NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538577 |
2lrd   |
18357 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lrd
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 500
_Distance_constraint_stats_list.Viol_count 764
_Distance_constraint_stats_list.Viol_total 1779.747
_Distance_constraint_stats_list.Viol_max 0.459
_Distance_constraint_stats_list.Viol_rms 0.0401
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0089
_Distance_constraint_stats_list.Viol_average_violations_only 0.1165
_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 2 MET 1.336 0.132 7 0 "[ . 1 . 2]"
1 3 GLY 1.444 0.353 6 0 "[ . 1 . 2]"
1 4 LYS 6.142 0.409 6 0 "[ . 1 . 2]"
1 5 CYS 0.837 0.166 3 0 "[ . 1 . 2]"
1 6 SER 2.257 0.177 13 0 "[ . 1 . 2]"
1 7 VAL 6.417 0.418 17 0 "[ . 1 . 2]"
1 8 LEU 6.905 0.418 17 0 "[ . 1 . 2]"
1 9 LYS 3.653 0.420 15 0 "[ . 1 . 2]"
1 10 LYS 0.056 0.056 14 0 "[ . 1 . 2]"
1 11 VAL 1.076 0.123 12 0 "[ . 1 . 2]"
1 12 ALA 1.076 0.123 12 0 "[ . 1 . 2]"
1 13 CYS 0.508 0.196 19 0 "[ . 1 . 2]"
1 14 ALA 3.945 0.235 5 0 "[ . 1 . 2]"
1 15 ALA 2.333 0.245 14 0 "[ . 1 . 2]"
1 16 ALA 1.155 0.120 14 0 "[ . 1 . 2]"
1 17 ILE 9.762 0.294 12 0 "[ . 1 . 2]"
1 18 ALA 4.388 0.294 12 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 4.269 0.155 4 0 "[ . 1 . 2]"
1 21 VAL 9.236 0.377 11 0 "[ . 1 . 2]"
1 22 ALA 6.418 0.377 11 0 "[ . 1 . 2]"
1 23 ALA 0.909 0.074 6 0 "[ . 1 . 2]"
1 24 CYS 0.649 0.192 5 0 "[ . 1 . 2]"
1 25 GLY 2.047 0.145 14 0 "[ . 1 . 2]"
1 26 GLY 0.139 0.139 13 0 "[ . 1 . 2]"
1 27 ILE 0.076 0.033 3 0 "[ . 1 . 2]"
1 28 ASP 3.591 0.257 5 0 "[ . 1 . 2]"
1 29 LEU 4.861 0.203 13 0 "[ . 1 . 2]"
1 30 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 6.651 0.257 5 0 "[ . 1 . 2]"
1 32 VAL 6.616 0.249 9 0 "[ . 1 . 2]"
1 33 LEU 0.113 0.044 14 0 "[ . 1 . 2]"
1 34 ALA 1.069 0.143 6 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 LEU 0.015 0.008 16 0 "[ . 1 . 2]"
1 37 LYS 1.505 0.143 6 0 "[ . 1 . 2]"
1 38 ALA 0.352 0.047 16 0 "[ . 1 . 2]"
1 39 ALA 0.441 0.232 16 0 "[ . 1 . 2]"
1 40 GLU 0.441 0.232 16 0 "[ . 1 . 2]"
1 41 GLY 0.103 0.103 16 0 "[ . 1 . 2]"
1 42 CYS 3.452 0.409 6 0 "[ . 1 . 2]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 SER 0.178 0.102 5 0 "[ . 1 . 2]"
1 45 CYS 0.918 0.166 3 0 "[ . 1 . 2]"
1 46 PHE 6.213 0.440 12 0 "[ . 1 . 2]"
1 47 CYS 1.917 0.232 1 0 "[ . 1 . 2]"
1 48 GLU 1.255 0.137 7 0 "[ . 1 . 2]"
1 49 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 HIS 0.322 0.090 11 0 "[ . 1 . 2]"
1 51 CYS 2.185 0.273 11 0 "[ . 1 . 2]"
1 52 HIS 1.444 0.167 15 0 "[ . 1 . 2]"
1 53 GLY 0.754 0.310 1 0 "[ . 1 . 2]"
1 54 VAL 3.730 0.459 1 0 "[ . 1 . 2]"
1 55 CYS 4.211 0.459 1 0 "[ . 1 . 2]"
1 56 LYS 2.412 0.398 14 0 "[ . 1 . 2]"
1 57 ASP 0.968 0.151 18 0 "[ . 1 . 2]"
1 58 LEU 10.162 0.440 12 0 "[ . 1 . 2]"
1 59 HIS 0.116 0.097 9 0 "[ . 1 . 2]"
1 60 LEU 1.742 0.232 1 0 "[ . 1 . 2]"
1 61 CYS 1.649 0.273 11 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 2 MET H 1 2 MET HA 2.800 . 2.800 2.759 2.249 2.932 0.132 7 0 "[ . 1 . 2]" 1
2 1 3 GLY HA2 1 4 LYS H 3.400 . 3.400 2.583 2.302 2.916 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLY HA3 1 4 LYS H 5.000 . 5.000 2.435 2.179 2.861 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLY HA3 1 4 LYS HB2 5.000 . 5.000 4.764 4.348 5.217 0.217 6 0 "[ . 1 . 2]" 1
5 1 3 GLY HA3 1 4 LYS HB3 5.000 . 5.000 4.829 4.349 5.353 0.353 6 0 "[ . 1 . 2]" 1
6 1 3 GLY HA3 1 5 CYS HB2 5.000 . 5.000 3.757 3.614 4.059 . 0 0 "[ . 1 . 2]" 1
7 1 4 LYS H 1 4 LYS HA 2.800 . 2.800 2.864 2.818 2.894 0.094 1 0 "[ . 1 . 2]" 1
8 1 4 LYS H 1 4 LYS HB3 2.800 . 2.800 2.588 2.246 2.891 0.091 12 0 "[ . 1 . 2]" 1
9 1 4 LYS H 1 4 LYS QG 5.000 . 5.000 3.959 3.805 4.069 . 0 0 "[ . 1 . 2]" 1
10 1 4 LYS HA 1 5 CYS H 5.000 . 5.000 3.158 2.796 3.379 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS HB2 1 44 SER QB 5.000 . 5.000 4.357 2.488 4.777 . 0 0 "[ . 1 . 2]" 1
12 1 4 LYS HB3 1 5 CYS H 5.000 . 5.000 3.371 2.699 4.053 . 0 0 "[ . 1 . 2]" 1
13 1 4 LYS HB3 1 42 CYS HB3 5.000 . 5.000 5.145 4.635 5.409 0.409 6 0 "[ . 1 . 2]" 1
14 1 5 CYS HA 1 6 SER H 2.800 . 2.800 2.308 2.168 2.521 . 0 0 "[ . 1 . 2]" 1
15 1 5 CYS HA 1 9 LYS HB3 5.000 . 5.000 2.463 1.931 3.839 . 0 0 "[ . 1 . 2]" 1
16 1 5 CYS HB2 1 45 CYS H 5.000 . 5.000 4.374 3.685 5.000 . 0 0 "[ . 1 . 2]" 1
17 1 5 CYS HB2 1 45 CYS HA 5.000 . 5.000 4.089 3.485 4.594 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS HB3 1 45 CYS HA 5.000 . 5.000 4.834 4.188 5.166 0.166 3 0 "[ . 1 . 2]" 1
19 1 6 SER H 1 6 SER HA 2.800 . 2.800 2.853 2.807 2.923 0.123 17 0 "[ . 1 . 2]" 1
20 1 6 SER H 1 9 LYS HB2 5.000 . 5.000 1.932 1.440 3.526 . 0 0 "[ . 1 . 2]" 1
21 1 6 SER H 1 9 LYS HB3 5.000 . 5.000 2.980 1.890 3.877 . 0 0 "[ . 1 . 2]" 1
22 1 6 SER HA 1 7 VAL H 2.800 . 2.800 2.692 2.192 2.844 0.044 2 0 "[ . 1 . 2]" 1
23 1 6 SER HA 1 7 VAL MG1 5.000 . 5.000 4.196 3.899 4.276 . 0 0 "[ . 1 . 2]" 1
24 1 6 SER HA 1 8 LEU H 5.000 . 5.000 5.032 4.805 5.177 0.177 13 0 "[ . 1 . 2]" 1
25 1 6 SER QB 1 7 VAL H 3.400 . 3.400 2.113 1.787 2.806 . 0 0 "[ . 1 . 2]" 1
26 1 6 SER QB 1 8 LEU H 5.000 . 5.000 3.372 3.001 4.233 . 0 0 "[ . 1 . 2]" 1
27 1 7 VAL H 1 7 VAL HA 2.800 . 2.800 2.731 2.213 2.817 0.017 2 0 "[ . 1 . 2]" 1
28 1 7 VAL H 1 7 VAL HB 3.400 . 3.400 2.795 2.574 3.583 0.183 6 0 "[ . 1 . 2]" 1
29 1 7 VAL H 1 7 VAL MG1 3.400 . 3.400 1.999 1.681 2.913 . 0 0 "[ . 1 . 2]" 1
30 1 7 VAL H 1 8 LEU H 3.400 . 3.400 3.015 2.750 3.818 0.418 17 0 "[ . 1 . 2]" 1
31 1 7 VAL HA 1 8 LEU H 5.000 . 5.000 3.536 3.448 3.582 . 0 0 "[ . 1 . 2]" 1
32 1 7 VAL HA 1 10 LYS QB 3.400 . 3.400 3.001 2.501 3.143 . 0 0 "[ . 1 . 2]" 1
33 1 7 VAL HB 1 8 LEU H 3.400 . 3.400 3.666 3.352 3.750 0.350 20 0 "[ . 1 . 2]" 1
34 1 7 VAL MG1 1 8 LEU H 5.000 . 5.000 2.017 1.376 4.042 . 0 0 "[ . 1 . 2]" 1
35 1 7 VAL MG2 1 8 LEU H 5.000 . 5.000 2.754 1.707 3.035 . 0 0 "[ . 1 . 2]" 1
36 1 7 VAL MG2 1 8 LEU QB 5.000 . 5.000 3.394 2.846 3.697 . 0 0 "[ . 1 . 2]" 1
37 1 8 LEU H 1 8 LEU QB 2.800 . 2.800 2.474 2.025 2.609 . 0 0 "[ . 1 . 2]" 1
38 1 8 LEU H 1 8 LEU MD1 5.000 . 5.000 3.556 1.301 4.290 . 0 0 "[ . 1 . 2]" 1
39 1 8 LEU H 1 8 LEU MD2 5.000 . 5.000 2.808 1.499 4.227 . 0 0 "[ . 1 . 2]" 1
40 1 8 LEU H 1 8 LEU HG 5.000 . 5.000 3.221 2.030 4.593 . 0 0 "[ . 1 . 2]" 1
41 1 8 LEU HA 1 9 LYS H 5.000 . 5.000 3.490 3.425 3.585 . 0 0 "[ . 1 . 2]" 1
42 1 8 LEU HA 1 11 VAL H 5.000 . 5.000 3.725 3.392 4.013 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU HA 1 11 VAL HB 5.000 . 5.000 3.191 2.985 3.470 . 0 0 "[ . 1 . 2]" 1
44 1 8 LEU HA 1 11 VAL MG1 5.000 . 5.000 3.752 2.829 4.221 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU HA 1 11 VAL MG2 5.000 . 5.000 4.264 4.207 4.310 . 0 0 "[ . 1 . 2]" 1
46 1 9 LYS H 1 9 LYS HB2 2.800 . 2.800 2.398 2.021 3.015 0.215 10 0 "[ . 1 . 2]" 1
47 1 9 LYS H 1 9 LYS HB3 3.400 . 3.400 3.436 1.970 3.599 0.199 11 0 "[ . 1 . 2]" 1
48 1 9 LYS H 1 9 LYS QG 3.400 . 3.400 2.619 1.747 3.820 0.420 15 0 "[ . 1 . 2]" 1
49 1 9 LYS H 1 10 LYS H 2.800 . 2.800 2.449 2.253 2.728 . 0 0 "[ . 1 . 2]" 1
50 1 9 LYS HA 1 12 ALA H 5.000 . 5.000 2.920 2.498 3.267 . 0 0 "[ . 1 . 2]" 1
51 1 9 LYS HA 1 12 ALA MB 5.000 . 5.000 2.360 1.700 2.993 . 0 0 "[ . 1 . 2]" 1
52 1 9 LYS HB2 1 10 LYS H 5.000 . 5.000 3.442 3.043 4.435 . 0 0 "[ . 1 . 2]" 1
53 1 9 LYS HB3 1 10 LYS H 5.000 . 5.000 4.021 3.067 4.338 . 0 0 "[ . 1 . 2]" 1
54 1 10 LYS H 1 10 LYS QB 2.800 . 2.800 2.257 2.150 2.344 . 0 0 "[ . 1 . 2]" 1
55 1 10 LYS H 1 11 VAL H 5.000 . 5.000 2.310 1.993 2.531 . 0 0 "[ . 1 . 2]" 1
56 1 10 LYS HA 1 13 CYS H 5.000 . 5.000 3.288 2.949 3.729 . 0 0 "[ . 1 . 2]" 1
57 1 10 LYS HA 1 13 CYS HB3 5.000 . 5.000 3.965 3.292 5.056 0.056 14 0 "[ . 1 . 2]" 1
58 1 10 LYS QB 1 11 VAL H 5.000 . 5.000 3.167 2.834 3.744 . 0 0 "[ . 1 . 2]" 1
59 1 11 VAL H 1 11 VAL HB 3.400 . 3.400 2.177 2.068 2.310 . 0 0 "[ . 1 . 2]" 1
60 1 11 VAL H 1 11 VAL MG1 3.400 . 3.400 2.897 2.811 3.021 . 0 0 "[ . 1 . 2]" 1
61 1 11 VAL H 1 12 ALA H 3.400 . 3.400 2.075 1.892 2.256 . 0 0 "[ . 1 . 2]" 1
62 1 11 VAL H 1 12 ALA MB 5.000 . 5.000 3.768 3.629 3.897 . 0 0 "[ . 1 . 2]" 1
63 1 11 VAL HA 1 12 ALA H 5.000 . 5.000 3.415 3.382 3.458 . 0 0 "[ . 1 . 2]" 1
64 1 11 VAL HA 1 14 ALA H 5.000 . 5.000 4.254 3.894 4.528 . 0 0 "[ . 1 . 2]" 1
65 1 11 VAL HA 1 14 ALA MB 5.000 . 5.000 3.939 3.389 4.290 . 0 0 "[ . 1 . 2]" 1
66 1 11 VAL HB 1 12 ALA H 3.400 . 3.400 3.439 3.250 3.523 0.123 12 0 "[ . 1 . 2]" 1
67 1 11 VAL MG1 1 12 ALA H 5.000 . 5.000 2.575 2.335 2.806 . 0 0 "[ . 1 . 2]" 1
68 1 11 VAL MG2 1 12 ALA H 5.000 . 5.000 4.249 4.219 4.285 . 0 0 "[ . 1 . 2]" 1
69 1 12 ALA H 1 12 ALA MB 2.800 . 2.800 2.205 2.117 2.322 . 0 0 "[ . 1 . 2]" 1
70 1 12 ALA H 1 13 CYS H 2.800 . 2.800 2.479 2.398 2.694 . 0 0 "[ . 1 . 2]" 1
71 1 12 ALA HA 1 13 CYS H 5.000 . 5.000 3.478 3.394 3.544 . 0 0 "[ . 1 . 2]" 1
72 1 12 ALA HA 1 14 ALA H 5.000 . 5.000 3.802 3.364 4.161 . 0 0 "[ . 1 . 2]" 1
73 1 13 CYS H 1 13 CYS HB3 3.400 . 3.400 3.061 2.823 3.596 0.196 19 0 "[ . 1 . 2]" 1
74 1 13 CYS H 1 14 ALA H 2.800 . 2.800 2.535 2.476 2.639 . 0 0 "[ . 1 . 2]" 1
75 1 13 CYS H 1 14 ALA MB 5.000 . 5.000 4.178 4.097 4.247 . 0 0 "[ . 1 . 2]" 1
76 1 13 CYS HA 1 14 ALA H 5.000 . 5.000 3.446 3.353 3.498 . 0 0 "[ . 1 . 2]" 1
77 1 13 CYS HA 1 16 ALA H 5.000 . 5.000 3.054 2.669 3.311 . 0 0 "[ . 1 . 2]" 1
78 1 13 CYS HA 1 16 ALA MB 5.000 . 5.000 2.301 1.754 3.076 . 0 0 "[ . 1 . 2]" 1
79 1 13 CYS HA 1 17 ILE H 5.000 . 5.000 3.486 2.876 4.096 . 0 0 "[ . 1 . 2]" 1
80 1 13 CYS HB2 1 17 ILE MG 3.400 . 3.400 3.029 2.895 3.141 . 0 0 "[ . 1 . 2]" 1
81 1 14 ALA H 1 14 ALA HA 2.800 . 2.800 2.832 2.795 2.878 0.078 18 0 "[ . 1 . 2]" 1
82 1 14 ALA H 1 14 ALA MB 2.800 . 2.800 2.163 2.038 2.242 . 0 0 "[ . 1 . 2]" 1
83 1 14 ALA H 1 15 ALA H . . 3.400 2.512 2.232 2.640 . 0 0 "[ . 1 . 2]" 1
84 1 14 ALA H 1 15 ALA MB 5.000 . 5.000 4.174 3.940 4.256 . 0 0 "[ . 1 . 2]" 1
85 1 14 ALA HA 1 15 ALA H 5.000 . 5.000 3.488 3.423 3.548 . 0 0 "[ . 1 . 2]" 1
86 1 14 ALA HA 1 17 ILE H 5.000 . 5.000 3.723 3.407 4.247 . 0 0 "[ . 1 . 2]" 1
87 1 14 ALA HA 1 17 ILE HB 5.000 . 5.000 5.165 5.069 5.235 0.235 5 0 "[ . 1 . 2]" 1
88 1 14 ALA MB 1 15 ALA H 3.400 . 3.400 2.732 2.521 2.901 . 0 0 "[ . 1 . 2]" 1
89 1 15 ALA H 1 15 ALA HA 2.800 . 2.800 2.863 2.812 2.914 0.114 2 0 "[ . 1 . 2]" 1
90 1 15 ALA H 1 15 ALA MB 2.800 . 2.800 2.169 2.024 2.285 . 0 0 "[ . 1 . 2]" 1
91 1 15 ALA H 1 16 ALA H 2.800 . 2.800 2.339 2.088 2.579 . 0 0 "[ . 1 . 2]" 1
92 1 15 ALA H 1 16 ALA MB 5.000 . 5.000 3.988 3.724 4.214 . 0 0 "[ . 1 . 2]" 1
93 1 15 ALA HA 1 16 ALA H 5.000 . 5.000 3.454 3.399 3.507 . 0 0 "[ . 1 . 2]" 1
94 1 15 ALA HA 1 17 ILE H 5.000 . 5.000 4.957 4.675 5.245 0.245 14 0 "[ . 1 . 2]" 1
95 1 15 ALA HA 1 18 ALA H 5.000 . 5.000 4.084 3.367 4.973 . 0 0 "[ . 1 . 2]" 1
96 1 15 ALA HA 1 19 GLY H 5.000 . 5.000 4.493 4.115 4.761 . 0 0 "[ . 1 . 2]" 1
97 1 15 ALA MB 1 16 ALA H 3.400 . 3.400 2.811 2.655 2.885 . 0 0 "[ . 1 . 2]" 1
98 1 16 ALA H 1 16 ALA HA 2.800 . 2.800 2.857 2.793 2.920 0.120 14 0 "[ . 1 . 2]" 1
99 1 16 ALA H 1 16 ALA MB 2.800 . 2.800 2.170 2.031 2.274 . 0 0 "[ . 1 . 2]" 1
100 1 16 ALA HA 1 17 ILE H 5.000 . 5.000 3.593 3.564 3.619 . 0 0 "[ . 1 . 2]" 1
101 1 16 ALA HA 1 36 LEU MD1 5.000 . 5.000 4.077 3.641 4.335 . 0 0 "[ . 1 . 2]" 1
102 1 16 ALA MB 1 17 ILE H 3.400 . 3.400 2.378 2.197 2.558 . 0 0 "[ . 1 . 2]" 1
103 1 16 ALA MB 1 42 CYS HB3 5.000 . 5.000 3.202 2.165 4.003 . 0 0 "[ . 1 . 2]" 1
104 1 17 ILE H 1 17 ILE HB 2.800 . 2.800 2.711 2.273 3.044 0.244 15 0 "[ . 1 . 2]" 1
105 1 17 ILE H 1 17 ILE MD 5.000 . 5.000 4.038 3.754 4.210 . 0 0 "[ . 1 . 2]" 1
106 1 17 ILE H 1 17 ILE HG13 5.000 . 5.000 4.724 4.642 4.777 . 0 0 "[ . 1 . 2]" 1
107 1 17 ILE H 1 18 ALA H 2.800 . 2.800 2.512 2.443 2.575 . 0 0 "[ . 1 . 2]" 1
108 1 17 ILE H 1 18 ALA MB 5.000 . 5.000 4.191 4.126 4.255 . 0 0 "[ . 1 . 2]" 1
109 1 17 ILE H 1 36 LEU MD1 5.000 . 5.000 3.146 2.943 3.325 . 0 0 "[ . 1 . 2]" 1
110 1 17 ILE H 1 36 LEU MD2 5.000 . 5.000 4.312 3.981 4.515 . 0 0 "[ . 1 . 2]" 1
111 1 17 ILE HA 1 20 ALA H 5.000 . 5.000 2.987 2.608 3.313 . 0 0 "[ . 1 . 2]" 1
112 1 17 ILE HA 1 20 ALA MB 5.000 . 5.000 2.489 2.025 2.810 . 0 0 "[ . 1 . 2]" 1
113 1 17 ILE HA 1 32 VAL MG2 5.000 . 5.000 3.846 3.644 4.176 . 0 0 "[ . 1 . 2]" 1
114 1 17 ILE HA 1 36 LEU MD1 3.400 . 3.400 1.879 1.539 2.298 . 0 0 "[ . 1 . 2]" 1
115 1 17 ILE HA 1 36 LEU MD2 5.000 . 5.000 3.186 2.872 3.555 . 0 0 "[ . 1 . 2]" 1
116 1 17 ILE HB 1 36 LEU MD1 5.000 . 5.000 2.166 1.721 2.439 . 0 0 "[ . 1 . 2]" 1
117 1 17 ILE HB 1 36 LEU MD2 5.000 . 5.000 2.008 1.374 2.949 . 0 0 "[ . 1 . 2]" 1
118 1 17 ILE MD 1 36 LEU MD2 5.000 . 5.000 3.198 2.128 3.562 . 0 0 "[ . 1 . 2]" 1
119 1 17 ILE MD 1 46 PHE QB 5.000 . 5.000 3.128 2.912 3.655 . 0 0 "[ . 1 . 2]" 1
120 1 17 ILE MD 1 46 PHE QE 5.000 . 5.000 2.466 2.027 3.762 . 0 0 "[ . 1 . 2]" 1
121 1 17 ILE HG13 1 18 ALA H 5.000 . 5.000 5.201 4.688 5.294 0.294 12 0 "[ . 1 . 2]" 1
122 1 17 ILE HG13 1 32 VAL MG2 5.000 . 5.000 2.208 1.530 2.746 . 0 0 "[ . 1 . 2]" 1
123 1 17 ILE HG13 1 36 LEU MD1 5.000 . 5.000 3.462 3.207 4.012 . 0 0 "[ . 1 . 2]" 1
124 1 17 ILE HG13 1 36 LEU MD2 5.000 . 5.000 2.019 1.754 2.967 . 0 0 "[ . 1 . 2]" 1
125 1 17 ILE HG13 1 46 PHE HA 5.000 . 5.000 4.065 3.772 4.557 . 0 0 "[ . 1 . 2]" 1
126 1 17 ILE HG13 1 46 PHE QB 5.000 . 5.000 2.132 1.603 2.915 . 0 0 "[ . 1 . 2]" 1
127 1 17 ILE HG13 1 46 PHE HZ 5.000 . 5.000 4.893 4.547 5.120 0.120 2 0 "[ . 1 . 2]" 1
128 1 17 ILE MG 1 27 ILE MD 5.000 . 5.000 3.263 2.966 3.463 . 0 0 "[ . 1 . 2]" 1
129 1 17 ILE MG 1 32 VAL MG2 5.000 . 5.000 3.623 3.566 3.707 . 0 0 "[ . 1 . 2]" 1
130 1 17 ILE MG 1 36 LEU MD1 5.000 . 5.000 3.426 2.943 3.637 . 0 0 "[ . 1 . 2]" 1
131 1 17 ILE MG 1 36 LEU MD2 5.000 . 5.000 3.182 2.789 3.517 . 0 0 "[ . 1 . 2]" 1
132 1 17 ILE MG 1 45 CYS QB 5.000 . 5.000 3.810 3.732 3.871 . 0 0 "[ . 1 . 2]" 1
133 1 17 ILE MG 1 46 PHE HA 5.000 . 5.000 2.770 2.544 3.128 . 0 0 "[ . 1 . 2]" 1
134 1 17 ILE MG 1 46 PHE QD 5.000 . 5.000 2.246 1.991 2.386 . 0 0 "[ . 1 . 2]" 1
135 1 17 ILE MG 1 46 PHE QE 5.000 . 5.000 4.108 3.905 4.259 . 0 0 "[ . 1 . 2]" 1
136 1 18 ALA H 1 18 ALA HA 2.800 . 2.800 2.778 2.743 2.832 0.032 20 0 "[ . 1 . 2]" 1
137 1 18 ALA H 1 18 ALA MB 2.800 . 2.800 2.170 2.080 2.290 . 0 0 "[ . 1 . 2]" 1
138 1 18 ALA HA 1 21 VAL HB 5.000 . 5.000 4.805 4.662 4.975 . 0 0 "[ . 1 . 2]" 1
139 1 18 ALA HA 1 21 VAL MG1 5.000 . 5.000 3.160 2.741 3.463 . 0 0 "[ . 1 . 2]" 1
140 1 18 ALA MB 1 19 GLY H 3.400 . 3.400 2.763 2.524 2.937 . 0 0 "[ . 1 . 2]" 1
141 1 19 GLY H 1 19 GLY QA 2.800 . 2.800 2.223 2.205 2.258 . 0 0 "[ . 1 . 2]" 1
142 1 19 GLY H 1 20 ALA H . . 2.800 2.488 2.266 2.647 . 0 0 "[ . 1 . 2]" 1
143 1 19 GLY QA 1 21 VAL H 5.000 . 5.000 4.186 4.053 4.285 . 0 0 "[ . 1 . 2]" 1
144 1 19 GLY QA 1 22 ALA H 5.000 . 5.000 3.539 3.442 3.641 . 0 0 "[ . 1 . 2]" 1
145 1 19 GLY QA 1 22 ALA MB 3.400 . 3.400 2.352 2.196 2.532 . 0 0 "[ . 1 . 2]" 1
146 1 19 GLY QA 1 23 ALA H 5.000 . 5.000 4.329 4.069 4.468 . 0 0 "[ . 1 . 2]" 1
147 1 20 ALA H 1 20 ALA HA 2.800 . 2.800 2.875 2.859 2.895 0.095 15 0 "[ . 1 . 2]" 1
148 1 20 ALA H 1 20 ALA MB 2.800 . 2.800 2.214 2.083 2.319 . 0 0 "[ . 1 . 2]" 1
149 1 20 ALA H 1 21 VAL H 2.800 . 2.800 2.441 2.345 2.510 . 0 0 "[ . 1 . 2]" 1
150 1 20 ALA H 1 21 VAL MG1 5.000 . 5.000 4.142 3.972 4.241 . 0 0 "[ . 1 . 2]" 1
151 1 20 ALA H 1 22 ALA MB 5.000 . 5.000 4.233 4.198 4.272 . 0 0 "[ . 1 . 2]" 1
152 1 20 ALA H 1 36 LEU MD1 5.000 . 5.000 4.296 4.222 4.450 . 0 0 "[ . 1 . 2]" 1
153 1 20 ALA HA 1 21 VAL H 3.400 . 3.400 3.539 3.507 3.555 0.155 4 0 "[ . 1 . 2]" 1
154 1 20 ALA HA 1 23 ALA MB 2.800 . 2.800 2.401 2.279 2.461 . 0 0 "[ . 1 . 2]" 1
155 1 20 ALA MB 1 21 VAL H 3.400 . 3.400 2.648 2.540 2.731 . 0 0 "[ . 1 . 2]" 1
156 1 20 ALA MB 1 23 ALA H 5.000 . 5.000 4.301 4.260 4.329 . 0 0 "[ . 1 . 2]" 1
157 1 20 ALA MB 1 32 VAL HA 3.400 . 3.400 2.296 1.957 2.866 . 0 0 "[ . 1 . 2]" 1
158 1 20 ALA MB 1 32 VAL MG1 5.000 . 5.000 3.436 3.235 3.569 . 0 0 "[ . 1 . 2]" 1
159 1 20 ALA MB 1 32 VAL MG2 5.000 . 5.000 2.558 2.319 3.116 . 0 0 "[ . 1 . 2]" 1
160 1 20 ALA MB 1 36 LEU MD2 5.000 . 5.000 3.559 3.447 3.664 . 0 0 "[ . 1 . 2]" 1
161 1 21 VAL H 1 21 VAL MG1 2.800 . 2.800 2.350 2.243 2.428 . 0 0 "[ . 1 . 2]" 1
162 1 21 VAL H 1 22 ALA H 2.800 . 2.800 2.405 2.324 2.466 . 0 0 "[ . 1 . 2]" 1
163 1 21 VAL H 1 22 ALA MB 5.000 . 5.000 3.938 3.792 4.002 . 0 0 "[ . 1 . 2]" 1
164 1 21 VAL HA 1 22 ALA H 5.000 . 5.000 3.451 3.419 3.473 . 0 0 "[ . 1 . 2]" 1
165 1 21 VAL HA 1 24 CYS H 5.000 . 5.000 3.256 3.005 3.488 . 0 0 "[ . 1 . 2]" 1
166 1 21 VAL HA 1 24 CYS HB3 5.000 . 5.000 3.916 3.131 5.067 0.067 13 0 "[ . 1 . 2]" 1
167 1 21 VAL HA 1 26 GLY H 5.000 . 5.000 3.877 3.307 4.356 . 0 0 "[ . 1 . 2]" 1
168 1 21 VAL HA 1 32 VAL MG1 3.400 . 3.400 1.851 1.535 2.036 . 0 0 "[ . 1 . 2]" 1
169 1 21 VAL HB 1 22 ALA H 3.400 . 3.400 3.720 3.669 3.777 0.377 11 0 "[ . 1 . 2]" 1
170 1 21 VAL MG1 1 22 ALA H 5.000 . 5.000 3.783 3.671 3.874 . 0 0 "[ . 1 . 2]" 1
171 1 21 VAL MG1 1 27 ILE HA 5.000 . 5.000 1.827 1.488 2.610 . 0 0 "[ . 1 . 2]" 1
172 1 21 VAL MG1 1 32 VAL MG2 3.400 . 3.400 2.493 2.440 2.545 . 0 0 "[ . 1 . 2]" 1
173 1 21 VAL MG1 1 46 PHE QD 5.000 . 5.000 3.290 2.491 3.592 . 0 0 "[ . 1 . 2]" 1
174 1 21 VAL MG1 1 46 PHE HZ 5.000 . 5.000 4.289 4.180 4.380 . 0 0 "[ . 1 . 2]" 1
175 1 21 VAL MG2 1 22 ALA H 5.000 . 5.000 1.965 1.743 2.154 . 0 0 "[ . 1 . 2]" 1
176 1 21 VAL MG2 1 25 GLY H 5.000 . 5.000 4.311 4.228 4.386 . 0 0 "[ . 1 . 2]" 1
177 1 21 VAL MG2 1 26 GLY H 5.000 . 5.000 3.832 3.220 4.276 . 0 0 "[ . 1 . 2]" 1
178 1 21 VAL MG2 1 26 GLY HA2 5.000 . 5.000 3.002 2.600 3.318 . 0 0 "[ . 1 . 2]" 1
179 1 21 VAL MG2 1 27 ILE H 5.000 . 5.000 3.740 2.496 4.246 . 0 0 "[ . 1 . 2]" 1
180 1 22 ALA H 1 22 ALA HA 2.800 . 2.800 2.796 2.784 2.811 0.011 16 0 "[ . 1 . 2]" 1
181 1 22 ALA H 1 22 ALA MB 2.800 . 2.800 2.061 1.985 2.172 . 0 0 "[ . 1 . 2]" 1
182 1 22 ALA H 1 23 ALA H 2.800 . 2.800 2.615 2.561 2.656 . 0 0 "[ . 1 . 2]" 1
183 1 23 ALA H 1 23 ALA HA 2.800 . 2.800 2.845 2.821 2.874 0.074 6 0 "[ . 1 . 2]" 1
184 1 23 ALA H 1 23 ALA MB 2.800 . 2.800 2.086 2.031 2.245 . 0 0 "[ . 1 . 2]" 1
185 1 24 CYS H 1 24 CYS HB3 3.400 . 3.400 3.016 2.577 3.592 0.192 5 0 "[ . 1 . 2]" 1
186 1 24 CYS H 1 32 VAL MG1 5.000 . 5.000 4.297 4.161 4.356 . 0 0 "[ . 1 . 2]" 1
187 1 24 CYS HA 1 25 GLY H 5.000 . 5.000 3.582 3.500 3.627 . 0 0 "[ . 1 . 2]" 1
188 1 24 CYS HB2 1 25 GLY H 5.000 . 5.000 3.403 2.396 4.172 . 0 0 "[ . 1 . 2]" 1
189 1 24 CYS HB2 1 28 ASP HB3 5.000 . 5.000 4.165 3.080 5.044 0.044 11 0 "[ . 1 . 2]" 1
190 1 24 CYS HB3 1 25 GLY H 5.000 . 5.000 2.769 2.139 4.314 . 0 0 "[ . 1 . 2]" 1
191 1 24 CYS HB3 1 26 GLY H 5.000 . 5.000 3.610 2.758 5.139 0.139 13 0 "[ . 1 . 2]" 1
192 1 24 CYS HB3 1 32 VAL MG1 5.000 . 5.000 3.850 3.111 4.503 . 0 0 "[ . 1 . 2]" 1
193 1 25 GLY H 1 25 GLY HA2 2.800 . 2.800 2.630 2.458 2.802 0.002 4 0 "[ . 1 . 2]" 1
194 1 25 GLY H 1 25 GLY HA3 2.800 . 2.800 2.902 2.823 2.945 0.145 14 0 "[ . 1 . 2]" 1
195 1 25 GLY H 1 26 GLY H . . 2.800 2.096 1.732 2.354 . 0 0 "[ . 1 . 2]" 1
196 1 25 GLY HA2 1 26 GLY H 5.000 . 5.000 3.209 2.596 3.576 . 0 0 "[ . 1 . 2]" 1
197 1 25 GLY HA3 1 26 GLY H 5.000 . 5.000 3.190 2.751 3.560 . 0 0 "[ . 1 . 2]" 1
198 1 26 GLY H 1 27 ILE H 5.000 . 5.000 4.104 3.260 4.499 . 0 0 "[ . 1 . 2]" 1
199 1 26 GLY HA2 1 27 ILE H 3.400 . 3.400 2.530 2.137 2.934 . 0 0 "[ . 1 . 2]" 1
200 1 27 ILE H 1 27 ILE HB 3.400 . 3.400 2.719 2.369 3.433 0.033 3 0 "[ . 1 . 2]" 1
201 1 27 ILE H 1 27 ILE MD 5.000 . 5.000 3.564 3.103 3.903 . 0 0 "[ . 1 . 2]" 1
202 1 27 ILE H 1 27 ILE HG12 3.400 . 3.400 2.457 2.376 2.672 . 0 0 "[ . 1 . 2]" 1
203 1 27 ILE H 1 27 ILE HG13 5.000 . 5.000 3.799 3.600 4.067 . 0 0 "[ . 1 . 2]" 1
204 1 27 ILE H 1 28 ASP H 5.000 . 5.000 3.668 2.915 4.182 . 0 0 "[ . 1 . 2]" 1
205 1 27 ILE HA 1 28 ASP H 2.800 . 2.800 2.369 2.157 2.627 . 0 0 "[ . 1 . 2]" 1
206 1 27 ILE HA 1 46 PHE QD 5.000 . 5.000 4.677 4.513 4.845 . 0 0 "[ . 1 . 2]" 1
207 1 27 ILE HB 1 28 ASP H 5.000 . 5.000 4.514 4.414 4.560 . 0 0 "[ . 1 . 2]" 1
208 1 27 ILE MD 1 29 LEU HA 5.000 . 5.000 4.367 4.311 4.419 . 0 0 "[ . 1 . 2]" 1
209 1 27 ILE MD 1 50 HIS HD1 5.000 . 5.000 3.663 3.294 3.767 . 0 0 "[ . 1 . 2]" 1
210 1 27 ILE MG 1 28 ASP H 5.000 . 5.000 3.730 3.338 4.027 . 0 0 "[ . 1 . 2]" 1
211 1 27 ILE MG 1 46 PHE QD 5.000 . 5.000 3.790 3.727 3.856 . 0 0 "[ . 1 . 2]" 1
212 1 27 ILE MG 1 46 PHE HZ 5.000 . 5.000 3.610 3.049 3.984 . 0 0 "[ . 1 . 2]" 1
213 1 27 ILE MG 1 50 HIS HD1 5.000 . 5.000 2.570 2.157 2.897 . 0 0 "[ . 1 . 2]" 1
214 1 28 ASP H 1 28 ASP HB2 3.400 . 3.400 2.661 2.321 3.254 . 0 0 "[ . 1 . 2]" 1
215 1 28 ASP H 1 28 ASP HB3 3.400 . 3.400 3.220 2.680 3.639 0.239 4 0 "[ . 1 . 2]" 1
216 1 28 ASP H 1 29 LEU H 5.000 . 5.000 3.641 3.466 3.843 . 0 0 "[ . 1 . 2]" 1
217 1 28 ASP HA 1 29 LEU H 2.800 . 2.800 2.294 2.209 2.387 . 0 0 "[ . 1 . 2]" 1
218 1 28 ASP HB2 1 31 CYS H 5.000 . 5.000 4.043 2.966 4.757 . 0 0 "[ . 1 . 2]" 1
219 1 28 ASP HB2 1 31 CYS HB2 3.400 . 3.400 3.211 2.119 3.657 0.257 5 0 "[ . 1 . 2]" 1
220 1 28 ASP HB2 1 31 CYS HB3 5.000 . 5.000 2.695 1.727 3.597 . 0 0 "[ . 1 . 2]" 1
221 1 28 ASP HB3 1 31 CYS H 5.000 . 5.000 3.252 2.846 4.521 . 0 0 "[ . 1 . 2]" 1
222 1 28 ASP HB3 1 31 CYS HB2 5.000 . 5.000 2.483 2.015 3.828 . 0 0 "[ . 1 . 2]" 1
223 1 28 ASP HB3 1 31 CYS HB3 5.000 . 5.000 2.321 1.571 3.736 . 0 0 "[ . 1 . 2]" 1
224 1 29 LEU H 1 29 LEU HA 2.800 . 2.800 2.639 2.591 2.691 . 0 0 "[ . 1 . 2]" 1
225 1 29 LEU H 1 29 LEU HB2 3.400 . 3.400 3.151 2.268 3.592 0.192 8 0 "[ . 1 . 2]" 1
226 1 29 LEU H 1 29 LEU HB3 2.800 . 2.800 2.491 1.982 2.829 0.029 3 0 "[ . 1 . 2]" 1
227 1 29 LEU H 1 29 LEU MD1 5.000 . 5.000 3.900 3.755 4.232 . 0 0 "[ . 1 . 2]" 1
228 1 29 LEU H 1 29 LEU HG 5.000 . 5.000 3.639 2.898 4.452 . 0 0 "[ . 1 . 2]" 1
229 1 29 LEU H 1 30 PRO QD 3.400 . 3.400 2.624 2.404 2.819 . 0 0 "[ . 1 . 2]" 1
230 1 29 LEU H 1 32 VAL MG1 5.000 . 5.000 3.659 3.413 3.943 . 0 0 "[ . 1 . 2]" 1
231 1 29 LEU H 1 54 VAL MG1 5.000 . 5.000 4.390 4.219 4.678 . 0 0 "[ . 1 . 2]" 1
232 1 29 LEU HA 1 32 VAL H 3.400 . 3.400 3.530 3.465 3.603 0.203 13 0 "[ . 1 . 2]" 1
233 1 29 LEU HA 1 46 PHE QD 5.000 . 5.000 4.476 4.395 4.584 . 0 0 "[ . 1 . 2]" 1
234 1 29 LEU HA 1 46 PHE HZ 3.400 . 3.400 1.043 0.926 1.298 . 0 0 "[ . 1 . 2]" 1
235 1 29 LEU HB2 1 46 PHE QD 5.000 . 5.000 4.722 4.567 4.975 . 0 0 "[ . 1 . 2]" 1
236 1 29 LEU HB2 1 46 PHE HZ 5.000 . 5.000 2.600 2.210 3.022 . 0 0 "[ . 1 . 2]" 1
237 1 29 LEU HB3 1 54 VAL MG1 5.000 . 5.000 3.671 2.806 4.062 . 0 0 "[ . 1 . 2]" 1
238 1 29 LEU MD1 1 50 HIS HB2 5.000 . 5.000 2.708 1.995 3.002 . 0 0 "[ . 1 . 2]" 1
239 1 29 LEU MD1 1 50 HIS HB3 5.000 . 5.000 3.838 1.960 4.338 . 0 0 "[ . 1 . 2]" 1
240 1 29 LEU MD1 1 50 HIS HD1 5.000 . 5.000 2.287 1.401 3.419 . 0 0 "[ . 1 . 2]" 1
241 1 29 LEU MD1 1 52 HIS HD1 5.000 . 5.000 3.494 2.637 3.776 . 0 0 "[ . 1 . 2]" 1
242 1 29 LEU MD1 1 54 VAL H 5.000 . 5.000 3.204 2.201 4.234 . 0 0 "[ . 1 . 2]" 1
243 1 29 LEU MD1 1 55 CYS H 5.000 . 5.000 3.079 2.282 4.406 . 0 0 "[ . 1 . 2]" 1
244 1 29 LEU MD1 1 55 CYS HB2 5.000 . 5.000 2.584 1.950 3.986 . 0 0 "[ . 1 . 2]" 1
245 1 29 LEU MD1 1 55 CYS HB3 5.000 . 5.000 3.853 2.715 4.274 . 0 0 "[ . 1 . 2]" 1
246 1 30 PRO QD 1 54 VAL MG1 5.000 . 5.000 1.997 1.570 2.450 . 0 0 "[ . 1 . 2]" 1
247 1 30 PRO QG 1 54 VAL MG1 5.000 . 5.000 2.489 1.431 2.929 . 0 0 "[ . 1 . 2]" 1
248 1 31 CYS H 1 31 CYS HA 2.800 . 2.800 2.888 2.845 2.923 0.123 16 0 "[ . 1 . 2]" 1
249 1 31 CYS H 1 31 CYS HB2 2.800 . 2.800 2.471 2.304 2.993 0.193 13 0 "[ . 1 . 2]" 1
250 1 31 CYS H 1 31 CYS HB3 2.800 . 2.800 2.650 2.107 2.840 0.040 7 0 "[ . 1 . 2]" 1
251 1 31 CYS H 1 32 VAL H 2.800 . 2.800 2.469 2.310 2.683 . 0 0 "[ . 1 . 2]" 1
252 1 31 CYS H 1 32 VAL MG1 5.000 . 5.000 3.344 3.103 3.646 . 0 0 "[ . 1 . 2]" 1
253 1 31 CYS HA 1 32 VAL H 5.000 . 5.000 3.575 3.513 3.611 . 0 0 "[ . 1 . 2]" 1
254 1 31 CYS HB2 1 32 VAL H 3.400 . 3.400 3.546 3.393 3.649 0.249 9 0 "[ . 1 . 2]" 1
255 1 31 CYS HB3 1 32 VAL H 5.000 . 5.000 2.334 2.142 2.497 . 0 0 "[ . 1 . 2]" 1
256 1 32 VAL H 1 32 VAL MG1 2.800 . 2.800 1.567 1.308 1.821 . 0 0 "[ . 1 . 2]" 1
257 1 32 VAL H 1 33 LEU H 2.800 . 2.800 2.714 2.539 2.844 0.044 14 0 "[ . 1 . 2]" 1
258 1 32 VAL HA 1 33 LEU H 5.000 . 5.000 3.519 3.452 3.571 . 0 0 "[ . 1 . 2]" 1
259 1 32 VAL HA 1 35 ALA H 5.000 . 5.000 3.565 3.360 3.868 . 0 0 "[ . 1 . 2]" 1
260 1 32 VAL HA 1 35 ALA MB 5.000 . 5.000 3.649 3.200 4.064 . 0 0 "[ . 1 . 2]" 1
261 1 32 VAL HB 1 46 PHE QD 5.000 . 5.000 4.937 4.764 5.059 0.059 6 0 "[ . 1 . 2]" 1
262 1 32 VAL HB 1 46 PHE HZ 5.000 . 5.000 5.031 4.911 5.114 0.114 14 0 "[ . 1 . 2]" 1
263 1 32 VAL MG1 1 46 PHE QE 3.400 . 3.400 2.412 2.246 2.661 . 0 0 "[ . 1 . 2]" 1
264 1 32 VAL MG1 1 46 PHE HZ 5.000 . 5.000 2.931 2.709 3.329 . 0 0 "[ . 1 . 2]" 1
265 1 32 VAL MG2 1 33 LEU HA 5.000 . 5.000 2.965 2.820 3.082 . 0 0 "[ . 1 . 2]" 1
266 1 32 VAL MG2 1 36 LEU H 5.000 . 5.000 3.689 3.488 4.148 . 0 0 "[ . 1 . 2]" 1
267 1 32 VAL MG2 1 36 LEU HB3 5.000 . 5.000 2.466 2.132 2.833 . 0 0 "[ . 1 . 2]" 1
268 1 32 VAL MG2 1 36 LEU MD1 5.000 . 5.000 3.703 3.631 3.759 . 0 0 "[ . 1 . 2]" 1
269 1 32 VAL MG2 1 36 LEU MD2 5.000 . 5.000 2.372 2.187 2.536 . 0 0 "[ . 1 . 2]" 1
270 1 32 VAL MG2 1 46 PHE QB 5.000 . 5.000 3.541 3.364 3.644 . 0 0 "[ . 1 . 2]" 1
271 1 32 VAL MG2 1 46 PHE QD 5.000 . 5.000 2.796 2.706 2.992 . 0 0 "[ . 1 . 2]" 1
272 1 32 VAL MG2 1 46 PHE QE 5.000 . 5.000 2.332 2.135 2.487 . 0 0 "[ . 1 . 2]" 1
273 1 32 VAL MG2 1 46 PHE HZ 5.000 . 5.000 2.567 2.397 2.704 . 0 0 "[ . 1 . 2]" 1
274 1 33 LEU H 1 33 LEU QB 2.800 . 2.800 2.136 2.071 2.229 . 0 0 "[ . 1 . 2]" 1
275 1 33 LEU H 1 33 LEU MD1 5.000 . 5.000 3.680 3.155 4.123 . 0 0 "[ . 1 . 2]" 1
276 1 33 LEU H 1 33 LEU MD2 5.000 . 5.000 4.301 4.119 4.397 . 0 0 "[ . 1 . 2]" 1
277 1 33 LEU H 1 33 LEU HG 5.000 . 5.000 4.284 3.335 4.451 . 0 0 "[ . 1 . 2]" 1
278 1 33 LEU H 1 34 ALA H 3.400 . 3.400 2.792 2.641 3.043 . 0 0 "[ . 1 . 2]" 1
279 1 33 LEU HA 1 34 ALA H 5.000 . 5.000 3.224 2.828 3.516 . 0 0 "[ . 1 . 2]" 1
280 1 33 LEU HA 1 35 ALA H 5.000 . 5.000 3.983 3.464 4.678 . 0 0 "[ . 1 . 2]" 1
281 1 33 LEU HA 1 36 LEU H 5.000 . 5.000 3.198 2.695 3.652 . 0 0 "[ . 1 . 2]" 1
282 1 33 LEU HA 1 36 LEU HB2 5.000 . 5.000 3.808 3.106 4.227 . 0 0 "[ . 1 . 2]" 1
283 1 33 LEU HA 1 36 LEU MD2 5.000 . 5.000 2.993 2.637 3.263 . 0 0 "[ . 1 . 2]" 1
284 1 33 LEU HA 1 36 LEU HG 5.000 . 5.000 3.928 3.633 4.210 . 0 0 "[ . 1 . 2]" 1
285 1 33 LEU QB 1 34 ALA H 5.000 . 5.000 3.430 2.805 3.786 . 0 0 "[ . 1 . 2]" 1
286 1 33 LEU MD1 1 36 LEU MD2 5.000 . 5.000 2.625 2.036 2.952 . 0 0 "[ . 1 . 2]" 1
287 1 33 LEU MD1 1 37 LYS HA 5.000 . 5.000 4.283 4.205 4.374 . 0 0 "[ . 1 . 2]" 1
288 1 33 LEU MD1 1 46 PHE QB 5.000 . 5.000 3.774 3.660 3.842 . 0 0 "[ . 1 . 2]" 1
289 1 33 LEU MD1 1 47 CYS H 5.000 . 5.000 4.218 3.855 4.354 . 0 0 "[ . 1 . 2]" 1
290 1 33 LEU MD1 1 55 CYS HA 5.000 . 5.000 4.369 4.241 4.455 . 0 0 "[ . 1 . 2]" 1
291 1 33 LEU HG 1 34 ALA H 5.000 . 5.000 4.866 4.461 4.994 . 0 0 "[ . 1 . 2]" 1
292 1 34 ALA H 1 34 ALA MB 2.800 . 2.800 2.207 2.060 2.325 . 0 0 "[ . 1 . 2]" 1
293 1 34 ALA H 1 35 ALA H 2.800 . 2.800 2.178 1.792 2.621 . 0 0 "[ . 1 . 2]" 1
294 1 34 ALA HA 1 35 ALA H 5.000 . 5.000 3.473 3.379 3.551 . 0 0 "[ . 1 . 2]" 1
295 1 34 ALA HA 1 37 LYS H 5.000 . 5.000 4.040 3.858 4.196 . 0 0 "[ . 1 . 2]" 1
296 1 34 ALA HA 1 37 LYS HB2 3.400 . 3.400 3.436 3.169 3.543 0.143 6 0 "[ . 1 . 2]" 1
297 1 35 ALA H 1 35 ALA MB 2.800 . 2.800 2.262 2.156 2.378 . 0 0 "[ . 1 . 2]" 1
298 1 35 ALA HA 1 36 LEU H 5.000 . 5.000 3.523 3.490 3.546 . 0 0 "[ . 1 . 2]" 1
299 1 35 ALA MB 1 37 LYS H 5.000 . 5.000 4.266 4.215 4.308 . 0 0 "[ . 1 . 2]" 1
300 1 36 LEU H 1 36 LEU HB2 2.800 . 2.800 2.743 2.676 2.808 0.008 16 0 "[ . 1 . 2]" 1
301 1 36 LEU H 1 36 LEU HB3 3.400 . 3.400 2.373 2.308 2.459 . 0 0 "[ . 1 . 2]" 1
302 1 36 LEU H 1 36 LEU MD1 5.000 . 5.000 4.160 4.079 4.195 . 0 0 "[ . 1 . 2]" 1
303 1 36 LEU H 1 36 LEU MD2 5.000 . 5.000 4.244 4.183 4.302 . 0 0 "[ . 1 . 2]" 1
304 1 36 LEU H 1 37 LYS H 2.800 . 2.800 2.551 2.411 2.634 . 0 0 "[ . 1 . 2]" 1
305 1 36 LEU HA 1 37 LYS H 5.000 . 5.000 3.444 3.415 3.474 . 0 0 "[ . 1 . 2]" 1
306 1 36 LEU HA 1 39 ALA MB 5.000 . 5.000 3.210 2.277 3.843 . 0 0 "[ . 1 . 2]" 1
307 1 36 LEU HB3 1 37 LYS H 5.000 . 5.000 3.083 2.981 3.201 . 0 0 "[ . 1 . 2]" 1
308 1 36 LEU MD1 1 37 LYS HA 5.000 . 5.000 4.565 4.443 4.691 . 0 0 "[ . 1 . 2]" 1
309 1 36 LEU MD1 1 39 ALA MB 5.000 . 5.000 1.878 1.608 2.376 . 0 0 "[ . 1 . 2]" 1
310 1 36 LEU MD1 1 42 CYS H 5.000 . 5.000 3.967 3.400 4.283 . 0 0 "[ . 1 . 2]" 1
311 1 36 LEU MD1 1 42 CYS HB2 5.000 . 5.000 4.269 4.169 4.380 . 0 0 "[ . 1 . 2]" 1
312 1 36 LEU MD1 1 42 CYS HB3 5.000 . 5.000 3.493 2.974 4.128 . 0 0 "[ . 1 . 2]" 1
313 1 36 LEU MD1 1 43 ALA H 5.000 . 5.000 4.046 2.749 4.254 . 0 0 "[ . 1 . 2]" 1
314 1 36 LEU MD2 1 37 LYS HA 5.000 . 5.000 4.232 4.035 4.318 . 0 0 "[ . 1 . 2]" 1
315 1 36 LEU MD2 1 39 ALA MB 5.000 . 5.000 3.587 3.456 3.708 . 0 0 "[ . 1 . 2]" 1
316 1 36 LEU MD2 1 42 CYS H 5.000 . 5.000 4.489 4.306 4.600 . 0 0 "[ . 1 . 2]" 1
317 1 36 LEU MD2 1 43 ALA H 5.000 . 5.000 3.472 2.695 3.719 . 0 0 "[ . 1 . 2]" 1
318 1 36 LEU MD2 1 46 PHE H 5.000 . 5.000 3.707 3.458 3.939 . 0 0 "[ . 1 . 2]" 1
319 1 36 LEU MD2 1 46 PHE QB 3.400 . 3.400 2.198 2.008 2.480 . 0 0 "[ . 1 . 2]" 1
320 1 36 LEU MD2 1 46 PHE QE 5.000 . 5.000 3.860 3.804 3.968 . 0 0 "[ . 1 . 2]" 1
321 1 36 LEU MD2 1 47 CYS H 5.000 . 5.000 4.276 4.197 4.442 . 0 0 "[ . 1 . 2]" 1
322 1 37 LYS H 1 37 LYS HA 2.800 . 2.800 2.782 2.743 2.826 0.026 17 0 "[ . 1 . 2]" 1
323 1 37 LYS H 1 37 LYS HB2 3.400 . 3.400 2.300 2.083 2.624 . 0 0 "[ . 1 . 2]" 1
324 1 37 LYS H 1 37 LYS HB3 3.400 . 3.400 2.903 2.379 3.366 . 0 0 "[ . 1 . 2]" 1
325 1 37 LYS H 1 37 LYS QG 5.000 . 5.000 3.855 3.426 4.108 . 0 0 "[ . 1 . 2]" 1
326 1 37 LYS H 1 38 ALA H 2.800 . 2.800 2.661 2.452 2.824 0.024 4 0 "[ . 1 . 2]" 1
327 1 37 LYS HA 1 38 ALA H 3.400 . 3.400 3.405 3.340 3.447 0.047 16 0 "[ . 1 . 2]" 1
328 1 37 LYS HB2 1 38 ALA H 5.000 . 5.000 3.934 3.555 4.246 . 0 0 "[ . 1 . 2]" 1
329 1 37 LYS HB3 1 38 ALA H 5.000 . 5.000 3.247 2.966 3.600 . 0 0 "[ . 1 . 2]" 1
330 1 38 ALA H 1 38 ALA MB 2.800 . 2.800 2.176 2.043 2.282 . 0 0 "[ . 1 . 2]" 1
331 1 39 ALA H 1 39 ALA MB 3.400 . 3.400 2.212 2.084 2.373 . 0 0 "[ . 1 . 2]" 1
332 1 39 ALA H 1 40 GLU H 5.000 . 5.000 4.026 2.549 4.643 . 0 0 "[ . 1 . 2]" 1
333 1 39 ALA HA 1 40 GLU H 2.800 . 2.800 2.568 2.186 3.032 0.232 16 0 "[ . 1 . 2]" 1
334 1 39 ALA MB 1 40 GLU H 5.000 . 5.000 2.854 1.766 3.721 . 0 0 "[ . 1 . 2]" 1
335 1 39 ALA MB 1 42 CYS H 5.000 . 5.000 2.519 2.106 3.015 . 0 0 "[ . 1 . 2]" 1
336 1 39 ALA MB 1 42 CYS HB2 5.000 . 5.000 2.974 2.316 3.904 . 0 0 "[ . 1 . 2]" 1
337 1 39 ALA MB 1 42 CYS HB3 5.000 . 5.000 3.373 2.466 4.193 . 0 0 "[ . 1 . 2]" 1
338 1 39 ALA MB 1 43 ALA MB 5.000 . 5.000 3.580 3.494 3.669 . 0 0 "[ . 1 . 2]" 1
339 1 40 GLU H 1 40 GLU QB 3.400 . 3.400 2.569 2.149 2.977 . 0 0 "[ . 1 . 2]" 1
340 1 40 GLU H 1 40 GLU QG 5.000 . 5.000 2.962 1.733 4.158 . 0 0 "[ . 1 . 2]" 1
341 1 40 GLU H 1 41 GLY H 5.000 . 5.000 3.205 2.472 4.273 . 0 0 "[ . 1 . 2]" 1
342 1 40 GLU QG 1 41 GLY H 5.000 . 5.000 3.855 2.590 4.516 . 0 0 "[ . 1 . 2]" 1
343 1 41 GLY H 1 41 GLY HA2 2.800 . 2.800 2.452 2.276 2.903 0.103 16 0 "[ . 1 . 2]" 1
344 1 41 GLY H 1 42 CYS H 5.000 . 5.000 2.464 1.983 2.915 . 0 0 "[ . 1 . 2]" 1
345 1 41 GLY HA2 1 42 CYS H 5.000 . 5.000 2.929 2.483 3.573 . 0 0 "[ . 1 . 2]" 1
346 1 41 GLY HA3 1 42 CYS H 5.000 . 5.000 3.529 3.049 3.624 . 0 0 "[ . 1 . 2]" 1
347 1 42 CYS H 1 42 CYS HB3 3.400 . 3.400 3.210 2.714 3.471 0.071 14 0 "[ . 1 . 2]" 1
348 1 42 CYS H 1 43 ALA H 2.800 . 2.800 2.141 1.781 2.726 . 0 0 "[ . 1 . 2]" 1
349 1 42 CYS HA 1 43 ALA H 5.000 . 5.000 3.058 2.909 3.517 . 0 0 "[ . 1 . 2]" 1
350 1 42 CYS HA 1 45 CYS H 5.000 . 5.000 3.281 2.781 4.275 . 0 0 "[ . 1 . 2]" 1
351 1 42 CYS HA 1 45 CYS QB 5.000 . 5.000 3.517 2.686 4.491 . 0 0 "[ . 1 . 2]" 1
352 1 42 CYS HB3 1 43 ALA H 5.000 . 5.000 3.825 1.633 4.129 . 0 0 "[ . 1 . 2]" 1
353 1 43 ALA H 1 43 ALA MB 2.800 . 2.800 2.186 1.988 2.629 . 0 0 "[ . 1 . 2]" 1
354 1 43 ALA H 1 44 SER H 5.000 . 5.000 2.371 2.069 3.714 . 0 0 "[ . 1 . 2]" 1
355 1 43 ALA HA 1 45 CYS H 5.000 . 5.000 3.678 3.396 4.144 . 0 0 "[ . 1 . 2]" 1
356 1 43 ALA HA 1 46 PHE H 5.000 . 5.000 3.014 2.772 3.436 . 0 0 "[ . 1 . 2]" 1
357 1 43 ALA HA 1 46 PHE QB 3.400 . 3.400 2.211 2.031 2.798 . 0 0 "[ . 1 . 2]" 1
358 1 43 ALA HA 1 47 CYS H 5.000 . 5.000 4.047 3.832 4.380 . 0 0 "[ . 1 . 2]" 1
359 1 43 ALA MB 1 44 SER H 3.400 . 3.400 2.741 2.331 2.889 . 0 0 "[ . 1 . 2]" 1
360 1 43 ALA MB 1 45 CYS H 5.000 . 5.000 4.286 4.176 4.432 . 0 0 "[ . 1 . 2]" 1
361 1 43 ALA MB 1 47 CYS H 5.000 . 5.000 4.069 3.788 4.308 . 0 0 "[ . 1 . 2]" 1
362 1 43 ALA MB 1 60 LEU MD1 5.000 . 5.000 2.158 1.397 3.522 . 0 0 "[ . 1 . 2]" 1
363 1 43 ALA MB 1 60 LEU MD2 5.000 . 5.000 2.778 1.391 3.716 . 0 0 "[ . 1 . 2]" 1
364 1 44 SER H 1 44 SER QB 3.400 . 3.400 2.352 2.168 2.763 . 0 0 "[ . 1 . 2]" 1
365 1 44 SER H 1 45 CYS H 3.400 . 3.400 2.559 2.427 2.774 . 0 0 "[ . 1 . 2]" 1
366 1 44 SER H 1 60 LEU MD2 5.000 . 5.000 4.055 3.283 4.313 . 0 0 "[ . 1 . 2]" 1
367 1 44 SER HA 1 47 CYS H 5.000 . 5.000 3.794 3.306 4.088 . 0 0 "[ . 1 . 2]" 1
368 1 44 SER HA 1 47 CYS HB3 5.000 . 5.000 4.103 3.265 5.102 0.102 5 0 "[ . 1 . 2]" 1
369 1 44 SER QB 1 45 CYS H 3.400 . 3.400 3.049 2.828 3.290 . 0 0 "[ . 1 . 2]" 1
370 1 44 SER QB 1 60 LEU MD2 5.000 . 5.000 3.747 3.516 3.893 . 0 0 "[ . 1 . 2]" 1
371 1 45 CYS H 1 45 CYS QB 2.800 . 2.800 2.277 2.087 2.361 . 0 0 "[ . 1 . 2]" 1
372 1 45 CYS H 1 46 PHE H 3.400 . 3.400 2.303 2.134 2.732 . 0 0 "[ . 1 . 2]" 1
373 1 45 CYS H 1 46 PHE QB 5.000 . 5.000 3.847 3.657 4.247 . 0 0 "[ . 1 . 2]" 1
374 1 45 CYS HA 1 46 PHE H 5.000 . 5.000 3.465 3.308 3.514 . 0 0 "[ . 1 . 2]" 1
375 1 45 CYS HA 1 48 GLU H 5.000 . 5.000 4.100 3.572 5.081 0.081 18 0 "[ . 1 . 2]" 1
376 1 45 CYS HA 1 48 GLU QB 5.000 . 5.000 2.889 1.978 3.497 . 0 0 "[ . 1 . 2]" 1
377 1 45 CYS QB 1 46 PHE H 3.400 . 3.400 2.495 2.214 3.061 . 0 0 "[ . 1 . 2]" 1
378 1 46 PHE H 1 46 PHE QB 2.800 . 2.800 2.073 1.977 2.104 . 0 0 "[ . 1 . 2]" 1
379 1 46 PHE H 1 47 CYS H 3.400 . 3.400 2.950 2.684 3.129 . 0 0 "[ . 1 . 2]" 1
380 1 46 PHE HA 1 47 CYS H 5.000 . 5.000 3.593 3.553 3.643 . 0 0 "[ . 1 . 2]" 1
381 1 46 PHE QB 1 47 CYS H 2.800 . 2.800 2.405 2.265 2.524 . 0 0 "[ . 1 . 2]" 1
382 1 46 PHE QE 1 47 CYS H 5.000 . 5.000 4.205 4.018 4.467 . 0 0 "[ . 1 . 2]" 1
383 1 46 PHE QE 1 47 CYS HA 5.000 . 5.000 4.342 4.135 4.618 . 0 0 "[ . 1 . 2]" 1
384 1 46 PHE QE 1 50 HIS HD1 5.000 . 5.000 3.975 3.321 4.195 . 0 0 "[ . 1 . 2]" 1
385 1 46 PHE HZ 1 50 HIS HD1 5.000 . 5.000 4.297 3.468 4.549 . 0 0 "[ . 1 . 2]" 1
386 1 46 PHE HZ 1 58 LEU MD1 5.000 . 5.000 4.264 4.162 4.336 . 0 0 "[ . 1 . 2]" 1
387 1 46 PHE HZ 1 58 LEU HG 5.000 . 5.000 5.243 5.138 5.440 0.440 12 0 "[ . 1 . 2]" 1
388 1 47 CYS H 1 47 CYS HB3 3.400 . 3.400 2.737 2.371 3.303 . 0 0 "[ . 1 . 2]" 1
389 1 47 CYS H 1 48 GLU H 5.000 . 5.000 3.151 2.794 3.889 . 0 0 "[ . 1 . 2]" 1
390 1 47 CYS H 1 60 LEU MD1 5.000 . 5.000 2.595 2.298 4.211 . 0 0 "[ . 1 . 2]" 1
391 1 47 CYS H 1 60 LEU HG 5.000 . 5.000 4.613 3.688 5.232 0.232 1 0 "[ . 1 . 2]" 1
392 1 47 CYS HA 1 48 GLU H 5.000 . 5.000 3.005 2.323 3.367 . 0 0 "[ . 1 . 2]" 1
393 1 47 CYS HA 1 49 ASP H 5.000 . 5.000 3.899 3.113 4.481 . 0 0 "[ . 1 . 2]" 1
394 1 47 CYS HA 1 50 HIS H 5.000 . 5.000 3.083 2.610 3.595 . 0 0 "[ . 1 . 2]" 1
395 1 47 CYS HA 1 50 HIS HB2 5.000 . 5.000 4.132 2.075 4.897 . 0 0 "[ . 1 . 2]" 1
396 1 47 CYS HB2 1 60 LEU HG 5.000 . 5.000 3.960 1.961 5.067 0.067 3 0 "[ . 1 . 2]" 1
397 1 47 CYS HB3 1 48 GLU H 5.000 . 5.000 4.110 3.604 4.483 . 0 0 "[ . 1 . 2]" 1
398 1 47 CYS HB3 1 55 CYS HB2 5.000 . 5.000 4.619 3.049 5.173 0.173 9 0 "[ . 1 . 2]" 1
399 1 47 CYS HB3 1 60 LEU QB 5.000 . 5.000 3.353 2.317 4.469 . 0 0 "[ . 1 . 2]" 1
400 1 47 CYS HB3 1 60 LEU HG 5.000 . 5.000 3.652 2.571 4.596 . 0 0 "[ . 1 . 2]" 1
401 1 48 GLU H 1 48 GLU QB 2.800 . 2.800 2.395 2.128 2.665 . 0 0 "[ . 1 . 2]" 1
402 1 48 GLU H 1 48 GLU QG 5.000 . 5.000 3.320 2.150 4.086 . 0 0 "[ . 1 . 2]" 1
403 1 48 GLU H 1 49 ASP H 5.000 . 5.000 2.449 2.125 2.964 . 0 0 "[ . 1 . 2]" 1
404 1 48 GLU HA 1 49 ASP H 5.000 . 5.000 3.501 3.233 3.568 . 0 0 "[ . 1 . 2]" 1
405 1 48 GLU HA 1 50 HIS H 5.000 . 5.000 4.484 3.903 5.036 0.036 10 0 "[ . 1 . 2]" 1
406 1 48 GLU HA 1 51 CYS HB2 5.000 . 5.000 3.547 3.073 4.669 . 0 0 "[ . 1 . 2]" 1
407 1 48 GLU HA 1 51 CYS HB3 5.000 . 5.000 4.707 3.067 5.135 0.135 14 0 "[ . 1 . 2]" 1
408 1 48 GLU HA 1 61 CYS HB2 5.000 . 5.000 4.687 3.957 5.137 0.137 7 0 "[ . 1 . 2]" 1
409 1 48 GLU HA 1 61 CYS HB3 5.000 . 5.000 4.384 3.268 5.127 0.127 12 0 "[ . 1 . 2]" 1
410 1 48 GLU QB 1 49 ASP H 5.000 . 5.000 2.776 1.948 3.826 . 0 0 "[ . 1 . 2]" 1
411 1 48 GLU QG 1 49 ASP H 5.000 . 5.000 3.441 1.987 4.458 . 0 0 "[ . 1 . 2]" 1
412 1 49 ASP H 1 49 ASP HB2 3.400 . 3.400 2.622 2.412 2.977 . 0 0 "[ . 1 . 2]" 1
413 1 49 ASP H 1 50 HIS H 2.800 . 2.800 2.415 1.931 2.676 . 0 0 "[ . 1 . 2]" 1
414 1 49 ASP H 1 50 HIS HD1 5.000 . 5.000 3.934 2.682 4.476 . 0 0 "[ . 1 . 2]" 1
415 1 49 ASP HB3 1 50 HIS HD1 5.000 . 5.000 2.659 1.701 3.548 . 0 0 "[ . 1 . 2]" 1
416 1 50 HIS H 1 50 HIS HD1 5.000 . 5.000 2.705 1.547 3.151 . 0 0 "[ . 1 . 2]" 1
417 1 50 HIS H 1 51 CYS H . . 3.400 3.092 2.644 3.436 0.036 5 0 "[ . 1 . 2]" 1
418 1 50 HIS HA 1 51 CYS H 2.800 . 2.800 2.679 2.424 2.890 0.090 11 0 "[ . 1 . 2]" 1
419 1 50 HIS HD1 1 51 CYS H 5.000 . 5.000 4.603 4.518 4.708 . 0 0 "[ . 1 . 2]" 1
420 1 51 CYS H 1 51 CYS HB2 3.400 . 3.400 2.616 2.115 3.630 0.230 13 0 "[ . 1 . 2]" 1
421 1 51 CYS H 1 51 CYS HB3 3.400 . 3.400 2.765 2.255 3.552 0.152 11 0 "[ . 1 . 2]" 1
422 1 51 CYS HA 1 52 HIS H 2.800 . 2.800 2.362 2.209 2.523 . 0 0 "[ . 1 . 2]" 1
423 1 51 CYS HA 1 55 CYS HB3 5.000 . 5.000 3.054 2.410 3.738 . 0 0 "[ . 1 . 2]" 1
424 1 51 CYS HB2 1 61 CYS HB2 5.000 . 5.000 4.140 3.355 5.021 0.021 18 0 "[ . 1 . 2]" 1
425 1 51 CYS HB2 1 61 CYS HB3 5.000 . 5.000 3.780 1.734 5.273 0.273 11 0 "[ . 1 . 2]" 1
426 1 52 HIS H 1 52 HIS HB3 3.400 . 3.400 3.422 3.245 3.567 0.167 15 0 "[ . 1 . 2]" 1
427 1 52 HIS H 1 52 HIS HD1 5.000 . 5.000 2.791 2.123 3.540 . 0 0 "[ . 1 . 2]" 1
428 1 52 HIS H 1 55 CYS HB2 5.000 . 5.000 2.416 1.970 3.199 . 0 0 "[ . 1 . 2]" 1
429 1 52 HIS HA 1 53 GLY H 3.400 . 3.400 2.662 2.518 2.923 . 0 0 "[ . 1 . 2]" 1
430 1 52 HIS HA 1 56 LYS H 5.000 . 5.000 4.835 4.515 5.159 0.159 1 0 "[ . 1 . 2]" 1
431 1 52 HIS HA 1 56 LYS HB2 5.000 . 5.000 4.750 4.382 5.108 0.108 14 0 "[ . 1 . 2]" 1
432 1 52 HIS HB2 1 53 GLY H 5.000 . 5.000 2.026 1.616 2.346 . 0 0 "[ . 1 . 2]" 1
433 1 53 GLY H 1 54 VAL H 5.000 . 5.000 4.331 3.663 4.456 . 0 0 "[ . 1 . 2]" 1
434 1 53 GLY HA2 1 54 VAL H 3.400 . 3.400 3.373 3.278 3.555 0.155 3 0 "[ . 1 . 2]" 1
435 1 53 GLY HA3 1 55 CYS H 5.000 . 5.000 3.788 3.485 5.310 0.310 1 0 "[ . 1 . 2]" 1
436 1 54 VAL H 1 54 VAL HA 2.800 . 2.800 2.884 2.844 2.918 0.118 16 0 "[ . 1 . 2]" 1
437 1 54 VAL H 1 54 VAL HB 3.400 . 3.400 2.462 2.307 2.547 . 0 0 "[ . 1 . 2]" 1
438 1 54 VAL H 1 54 VAL MG1 2.800 . 2.800 2.350 2.131 2.654 . 0 0 "[ . 1 . 2]" 1
439 1 54 VAL H 1 55 CYS H . . 3.400 2.601 2.362 3.859 0.459 1 0 "[ . 1 . 2]" 1
440 1 54 VAL H 1 58 LEU MD1 5.000 . 5.000 4.333 4.225 4.489 . 0 0 "[ . 1 . 2]" 1
441 1 54 VAL HA 1 55 CYS H 5.000 . 5.000 3.149 1.879 3.389 . 0 0 "[ . 1 . 2]" 1
442 1 54 VAL HA 1 56 LYS H 5.000 . 5.000 3.152 2.839 3.290 . 0 0 "[ . 1 . 2]" 1
443 1 54 VAL HA 1 57 ASP H 2.800 . 2.800 2.771 2.056 2.951 0.151 18 0 "[ . 1 . 2]" 1
444 1 54 VAL HA 1 57 ASP HB2 3.400 . 3.400 2.659 2.060 3.208 . 0 0 "[ . 1 . 2]" 1
445 1 54 VAL HA 1 57 ASP HB3 5.000 . 5.000 3.570 2.579 4.137 . 0 0 "[ . 1 . 2]" 1
446 1 54 VAL HA 1 58 LEU H 5.000 . 5.000 4.094 2.778 4.661 . 0 0 "[ . 1 . 2]" 1
447 1 54 VAL HA 1 58 LEU MD1 5.000 . 5.000 3.974 3.295 4.258 . 0 0 "[ . 1 . 2]" 1
448 1 54 VAL HB 1 55 CYS H 5.000 . 5.000 4.267 4.143 4.409 . 0 0 "[ . 1 . 2]" 1
449 1 54 VAL HB 1 58 LEU MD1 5.000 . 5.000 3.962 3.636 4.187 . 0 0 "[ . 1 . 2]" 1
450 1 54 VAL MG1 1 55 CYS H 5.000 . 5.000 2.980 2.689 3.576 . 0 0 "[ . 1 . 2]" 1
451 1 54 VAL MG1 1 55 CYS HA 5.000 . 5.000 3.249 3.040 3.825 . 0 0 "[ . 1 . 2]" 1
452 1 54 VAL MG1 1 56 LYS H 5.000 . 5.000 4.264 4.182 4.515 . 0 0 "[ . 1 . 2]" 1
453 1 54 VAL MG1 1 57 ASP H 5.000 . 5.000 4.141 3.971 4.393 . 0 0 "[ . 1 . 2]" 1
454 1 54 VAL MG1 1 57 ASP HB2 5.000 . 5.000 4.313 4.193 4.388 . 0 0 "[ . 1 . 2]" 1
455 1 54 VAL MG1 1 58 LEU H 5.000 . 5.000 3.640 3.340 3.851 . 0 0 "[ . 1 . 2]" 1
456 1 54 VAL MG1 1 58 LEU HB3 5.000 . 5.000 4.317 3.932 4.560 . 0 0 "[ . 1 . 2]" 1
457 1 54 VAL MG1 1 58 LEU HG 5.000 . 5.000 4.051 3.853 4.203 . 0 0 "[ . 1 . 2]" 1
458 1 55 CYS H 1 55 CYS HB3 3.400 . 3.400 2.895 2.203 3.584 0.184 6 0 "[ . 1 . 2]" 1
459 1 55 CYS H 1 56 LYS H 2.800 . 2.800 2.343 1.251 2.617 . 0 0 "[ . 1 . 2]" 1
460 1 55 CYS H 1 56 LYS HB3 5.000 . 5.000 4.798 3.371 5.398 0.398 14 0 "[ . 1 . 2]" 1
461 1 55 CYS HA 1 56 LYS H 5.000 . 5.000 3.377 3.293 3.454 . 0 0 "[ . 1 . 2]" 1
462 1 55 CYS HA 1 58 LEU HB2 5.000 . 5.000 3.135 1.455 5.215 0.215 8 0 "[ . 1 . 2]" 1
463 1 55 CYS HA 1 58 LEU HB3 5.000 . 5.000 3.572 2.149 5.056 0.056 9 0 "[ . 1 . 2]" 1
464 1 55 CYS HA 1 60 LEU QB 5.000 . 5.000 4.091 2.542 5.133 0.133 17 0 "[ . 1 . 2]" 1
465 1 55 CYS HA 1 60 LEU MD1 5.000 . 5.000 4.079 2.323 4.499 . 0 0 "[ . 1 . 2]" 1
466 1 55 CYS HB2 1 56 LYS H 5.000 . 5.000 3.788 2.944 4.404 . 0 0 "[ . 1 . 2]" 1
467 1 55 CYS HB3 1 56 LYS H 5.000 . 5.000 3.172 2.651 4.061 . 0 0 "[ . 1 . 2]" 1
468 1 56 LYS H 1 56 LYS HB2 3.400 . 3.400 2.486 2.026 3.004 . 0 0 "[ . 1 . 2]" 1
469 1 56 LYS H 1 56 LYS HB3 3.400 . 3.400 2.687 2.134 3.413 0.013 14 0 "[ . 1 . 2]" 1
470 1 56 LYS H 1 56 LYS QG 5.000 . 5.000 3.815 2.563 4.112 . 0 0 "[ . 1 . 2]" 1
471 1 56 LYS H 1 57 ASP H 2.800 . 2.800 2.216 1.865 2.455 . 0 0 "[ . 1 . 2]" 1
472 1 56 LYS HA 1 58 LEU H 5.000 . 5.000 4.524 4.015 5.111 0.111 9 0 "[ . 1 . 2]" 1
473 1 57 ASP H 1 57 ASP HB2 3.400 . 3.400 2.298 2.156 2.522 . 0 0 "[ . 1 . 2]" 1
474 1 57 ASP H 1 58 LEU H 3.400 . 3.400 2.327 2.023 2.703 . 0 0 "[ . 1 . 2]" 1
475 1 57 ASP H 1 59 HIS H 5.000 . 5.000 3.779 3.454 4.497 . 0 0 "[ . 1 . 2]" 1
476 1 57 ASP HA 1 58 LEU H 5.000 . 5.000 3.515 3.387 3.626 . 0 0 "[ . 1 . 2]" 1
477 1 57 ASP HA 1 59 HIS H 5.000 . 5.000 4.105 3.483 4.824 . 0 0 "[ . 1 . 2]" 1
478 1 57 ASP HB2 1 58 LEU H 5.000 . 5.000 3.427 3.245 3.696 . 0 0 "[ . 1 . 2]" 1
479 1 57 ASP HB3 1 58 LEU H 5.000 . 5.000 2.660 2.284 3.117 . 0 0 "[ . 1 . 2]" 1
480 1 58 LEU H 1 58 LEU HB3 2.800 . 2.800 3.018 2.880 3.158 0.358 11 0 "[ . 1 . 2]" 1
481 1 58 LEU H 1 58 LEU MD1 5.000 . 5.000 2.523 1.828 2.933 . 0 0 "[ . 1 . 2]" 1
482 1 58 LEU H 1 58 LEU HG 5.000 . 5.000 4.090 3.841 4.335 . 0 0 "[ . 1 . 2]" 1
483 1 58 LEU H 1 59 HIS H 3.400 . 3.400 2.637 2.370 2.980 . 0 0 "[ . 1 . 2]" 1
484 1 58 LEU H 1 59 HIS HA 5.000 . 5.000 4.814 4.574 5.008 0.008 2 0 "[ . 1 . 2]" 1
485 1 58 LEU HA 1 59 HIS H 5.000 . 5.000 3.412 3.091 3.594 . 0 0 "[ . 1 . 2]" 1
486 1 58 LEU HB2 1 59 HIS H 5.000 . 5.000 3.477 2.683 4.353 . 0 0 "[ . 1 . 2]" 1
487 1 58 LEU HB3 1 59 HIS H 5.000 . 5.000 3.493 2.298 4.567 . 0 0 "[ . 1 . 2]" 1
488 1 59 HIS H 1 59 HIS HA 2.800 . 2.800 2.261 2.230 2.328 . 0 0 "[ . 1 . 2]" 1
489 1 59 HIS H 1 59 HIS HD1 5.000 . 5.000 3.687 2.698 4.606 . 0 0 "[ . 1 . 2]" 1
490 1 59 HIS H 1 60 LEU H 3.400 . 3.400 2.844 2.122 3.411 0.011 18 0 "[ . 1 . 2]" 1
491 1 59 HIS H 1 60 LEU MD2 5.000 . 5.000 4.430 4.225 4.739 . 0 0 "[ . 1 . 2]" 1
492 1 59 HIS HA 1 60 LEU H 3.400 . 3.400 2.395 2.261 2.783 . 0 0 "[ . 1 . 2]" 1
493 1 59 HIS HA 1 61 CYS H 5.000 . 5.000 4.211 3.300 5.097 0.097 9 0 "[ . 1 . 2]" 1
494 1 60 LEU H 1 60 LEU QB 3.400 . 3.400 2.577 2.254 3.047 . 0 0 "[ . 1 . 2]" 1
495 1 60 LEU H 1 60 LEU MD1 5.000 . 5.000 4.148 2.437 4.388 . 0 0 "[ . 1 . 2]" 1
496 1 60 LEU H 1 60 LEU MD2 5.000 . 5.000 3.187 2.365 3.614 . 0 0 "[ . 1 . 2]" 1
497 1 60 LEU H 1 60 LEU HG 5.000 . 5.000 3.865 2.596 4.834 . 0 0 "[ . 1 . 2]" 1
498 1 60 LEU H 1 61 CYS H 2.800 . 2.800 2.114 1.528 2.832 0.032 9 0 "[ . 1 . 2]" 1
499 1 60 LEU HA 1 61 CYS H 5.000 . 5.000 3.502 3.325 3.586 . 0 0 "[ . 1 . 2]" 1
500 1 60 LEU QB 1 61 CYS H 5.000 . 5.000 2.525 1.550 3.714 . 0 0 "[ . 1 . 2]" 1
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