NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616445 |
5l82   |
34006 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5l82
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 546
_Distance_constraint_stats_list.Viol_count 834
_Distance_constraint_stats_list.Viol_total 436.414
_Distance_constraint_stats_list.Viol_max 0.133
_Distance_constraint_stats_list.Viol_rms 0.0104
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0262
_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 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PHE 0.008 0.003 18 0 "[ . 1 . 2]"
1 4 LYS 0.001 0.001 7 0 "[ . 1 . 2]"
1 5 PHE 0.051 0.018 17 0 "[ . 1 . 2]"
1 6 ASN 0.055 0.018 17 0 "[ . 1 . 2]"
1 7 PRO 0.529 0.025 17 0 "[ . 1 . 2]"
1 8 THR 1.196 0.058 12 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 THR 1.657 0.075 11 0 "[ . 1 . 2]"
1 11 ILE 1.651 0.058 4 0 "[ . 1 . 2]"
1 12 VAL 1.979 0.058 12 0 "[ . 1 . 2]"
1 13 LYS 2.348 0.075 11 0 "[ . 1 . 2]"
1 14 LYS 1.361 0.058 4 0 "[ . 1 . 2]"
1 15 LEU 1.170 0.058 4 0 "[ . 1 . 2]"
1 16 THR 2.220 0.058 4 0 "[ . 1 . 2]"
1 17 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TYR 0.439 0.013 16 0 "[ . 1 . 2]"
1 19 GLU 0.488 0.017 14 0 "[ . 1 . 2]"
1 20 ILE 2.792 0.043 13 0 "[ . 1 . 2]"
1 21 ALA 1.709 0.086 14 0 "[ . 1 . 2]"
1 22 TRP 0.001 0.001 12 0 "[ . 1 . 2]"
1 23 PHE 1.192 0.043 13 0 "[ . 1 . 2]"
1 24 LYS 4.912 0.133 5 0 "[ . 1 . 2]"
1 25 ASN 0.306 0.016 20 0 "[ . 1 . 2]"
1 26 LYS 0.415 0.022 6 0 "[ . 1 . 2]"
1 27 HIS 0.564 0.022 6 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 TYR 6.282 0.133 5 0 "[ . 1 . 2]"
1 30 TYR 1.975 0.042 13 0 "[ . 1 . 2]"
1 31 PRO 2.376 0.064 12 0 "[ . 1 . 2]"
1 32 TRP 1.248 0.064 12 0 "[ . 1 . 2]"
1 33 GLU 1.596 0.045 1 0 "[ . 1 . 2]"
1 34 ILE 1.167 0.045 1 0 "[ . 1 . 2]"
1 35 PRO 0.673 0.035 13 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET HA 1 2 LYS H . . 2.920 2.329 2.141 2.653 . 0 0 "[ . 1 . 2]" 1
2 1 1 MET QG 1 2 LYS H . . 5.340 3.834 2.266 4.623 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 3 PHE H . . 3.150 3.026 2.854 3.149 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS HA 1 3 PHE H . . 2.550 2.483 2.395 2.548 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS QD 1 2 LYS QG . . 2.310 2.068 2.020 2.092 . 0 0 "[ . 1 . 2]" 1
6 1 3 PHE H 1 3 PHE HB2 . . 2.490 2.275 2.227 2.443 . 0 0 "[ . 1 . 2]" 1
7 1 3 PHE H 1 3 PHE HB3 . . 3.700 3.546 3.523 3.623 . 0 0 "[ . 1 . 2]" 1
8 1 3 PHE HA 1 4 LYS H . . 3.210 2.449 2.414 2.495 . 0 0 "[ . 1 . 2]" 1
9 1 3 PHE HA 1 5 PHE H . . 4.270 4.182 4.097 4.257 . 0 0 "[ . 1 . 2]" 1
10 1 3 PHE HB2 1 4 LYS H . . 5.500 3.756 3.682 3.816 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE HB2 1 5 PHE H . . 4.440 4.421 4.381 4.441 0.001 17 0 "[ . 1 . 2]" 1
12 1 3 PHE HB3 1 4 LYS H . . 2.860 2.357 2.255 2.435 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE HB3 1 5 PHE H . . 2.950 2.779 2.744 2.797 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE HB3 1 6 ASN H . . 2.660 2.264 2.248 2.298 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE QD 1 6 ASN H . . 3.280 3.267 3.230 3.283 0.003 18 0 "[ . 1 . 2]" 1
16 1 4 LYS H 1 4 LYS HB2 . . 2.850 2.709 2.684 2.733 . 0 0 "[ . 1 . 2]" 1
17 1 4 LYS H 1 4 LYS QD . . 2.480 2.251 2.114 2.410 . 0 0 "[ . 1 . 2]" 1
18 1 4 LYS H 1 4 LYS QE . . 4.600 3.947 3.260 4.406 . 0 0 "[ . 1 . 2]" 1
19 1 4 LYS H 1 4 LYS HG3 . . 3.200 3.080 2.966 3.173 . 0 0 "[ . 1 . 2]" 1
20 1 4 LYS H 1 5 PHE H . . 2.400 1.927 1.899 1.952 . 0 0 "[ . 1 . 2]" 1
21 1 4 LYS H 1 5 PHE QB . . 4.910 4.023 3.864 4.083 . 0 0 "[ . 1 . 2]" 1
22 1 4 LYS HA 1 4 LYS HB3 . . 2.550 2.392 2.379 2.408 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS HA 1 4 LYS HG2 . . 4.090 3.503 3.454 3.560 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS HA 1 4 LYS HG3 . . 2.650 2.559 2.529 2.593 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS HA 1 5 PHE QB . . 5.500 5.468 5.367 5.501 0.001 7 0 "[ . 1 . 2]" 1
26 1 4 LYS HB2 1 5 PHE H . . 3.220 2.901 2.852 2.974 . 0 0 "[ . 1 . 2]" 1
27 1 4 LYS HB3 1 5 PHE H . . 5.150 4.021 3.983 4.053 . 0 0 "[ . 1 . 2]" 1
28 1 4 LYS QD 1 5 PHE H . . 3.770 3.530 3.393 3.644 . 0 0 "[ . 1 . 2]" 1
29 1 5 PHE H 1 5 PHE QB . . 3.820 2.413 2.250 2.489 . 0 0 "[ . 1 . 2]" 1
30 1 5 PHE H 1 5 PHE QD . . 3.280 2.817 2.370 3.229 . 0 0 "[ . 1 . 2]" 1
31 1 5 PHE H 1 6 ASN H . . 2.400 2.287 2.265 2.302 . 0 0 "[ . 1 . 2]" 1
32 1 5 PHE HA 1 5 PHE QD . . 2.950 2.568 2.183 2.950 0.000 1 0 "[ . 1 . 2]" 1
33 1 5 PHE HA 1 6 ASN HB2 . . 5.500 5.496 5.491 5.518 0.018 17 0 "[ . 1 . 2]" 1
34 1 5 PHE QB 1 6 ASN H . . 2.740 2.739 2.735 2.743 0.003 18 0 "[ . 1 . 2]" 1
35 1 5 PHE QB 1 6 ASN HA . . 5.500 3.895 3.880 3.902 . 0 0 "[ . 1 . 2]" 1
36 1 6 ASN H 1 7 PRO HD3 . . 5.060 5.044 5.042 5.046 . 0 0 "[ . 1 . 2]" 1
37 1 6 ASN HA 1 7 PRO QG . . 5.500 4.072 4.071 4.073 . 0 0 "[ . 1 . 2]" 1
38 1 6 ASN HA 1 8 THR H . . 5.500 4.276 4.275 4.277 . 0 0 "[ . 1 . 2]" 1
39 1 6 ASN HB2 1 7 PRO HD3 . . 5.500 4.699 4.680 4.702 . 0 0 "[ . 1 . 2]" 1
40 1 6 ASN HB2 1 8 THR HB . . 5.500 5.116 4.974 5.147 . 0 0 "[ . 1 . 2]" 1
41 1 6 ASN HB2 1 9 GLY H . . 4.040 3.995 3.818 4.031 . 0 0 "[ . 1 . 2]" 1
42 1 6 ASN HB3 1 7 PRO HD2 . . 5.500 2.142 1.998 2.173 . 0 0 "[ . 1 . 2]" 1
43 1 6 ASN HB3 1 8 THR H . . 3.260 2.471 2.466 2.504 . 0 0 "[ . 1 . 2]" 1
44 1 6 ASN HB3 1 8 THR HA . . 5.460 5.031 5.019 5.104 . 0 0 "[ . 1 . 2]" 1
45 1 7 PRO HA 1 11 ILE MD . . 5.500 4.078 4.076 4.080 . 0 0 "[ . 1 . 2]" 1
46 1 7 PRO HB2 1 8 THR H . . 3.300 3.302 3.301 3.304 0.004 10 0 "[ . 1 . 2]" 1
47 1 7 PRO HB2 1 11 ILE MD . . 4.060 3.051 3.050 3.052 . 0 0 "[ . 1 . 2]" 1
48 1 7 PRO HB3 1 11 ILE MD . . 4.340 4.364 4.363 4.365 0.025 17 0 "[ . 1 . 2]" 1
49 1 7 PRO HD2 1 8 THR H . . 2.700 2.646 2.645 2.647 . 0 0 "[ . 1 . 2]" 1
50 1 7 PRO HD3 1 8 THR H . . 5.280 3.835 3.835 3.836 . 0 0 "[ . 1 . 2]" 1
51 1 7 PRO QG 1 8 THR H . . 2.400 2.312 2.310 2.314 . 0 0 "[ . 1 . 2]" 1
52 1 8 THR H 1 8 THR HA . . 2.850 2.792 2.792 2.793 . 0 0 "[ . 1 . 2]" 1
53 1 8 THR H 1 8 THR HB . . 2.400 2.377 2.376 2.377 . 0 0 "[ . 1 . 2]" 1
54 1 8 THR H 1 8 THR MG . . 2.730 2.377 2.376 2.377 . 0 0 "[ . 1 . 2]" 1
55 1 8 THR H 1 11 ILE MD . . 3.750 3.701 3.698 3.702 . 0 0 "[ . 1 . 2]" 1
56 1 8 THR HA 1 11 ILE H . . 4.270 3.246 3.245 3.247 . 0 0 "[ . 1 . 2]" 1
57 1 8 THR HA 1 11 ILE HB . . 3.510 2.577 2.575 2.580 . 0 0 "[ . 1 . 2]" 1
58 1 8 THR HA 1 11 ILE MD . . 4.510 1.914 1.912 1.915 . 0 0 "[ . 1 . 2]" 1
59 1 8 THR HA 1 11 ILE MG . . 4.080 4.046 4.044 4.049 . 0 0 "[ . 1 . 2]" 1
60 1 8 THR HA 1 12 VAL MG2 . . 3.580 3.540 3.519 3.575 . 0 0 "[ . 1 . 2]" 1
61 1 8 THR HB 1 11 ILE MD . . 4.090 3.887 3.879 3.890 . 0 0 "[ . 1 . 2]" 1
62 1 8 THR HB 1 12 VAL MG2 . . 4.150 3.863 3.827 3.871 . 0 0 "[ . 1 . 2]" 1
63 1 8 THR MG 1 9 GLY H . . 3.100 2.506 2.504 2.507 . 0 0 "[ . 1 . 2]" 1
64 1 8 THR MG 1 9 GLY HA2 . . 4.850 3.028 3.028 3.029 . 0 0 "[ . 1 . 2]" 1
65 1 8 THR MG 1 12 VAL H . . 4.060 4.117 4.116 4.118 0.058 12 0 "[ . 1 . 2]" 1
66 1 8 THR MG 1 12 VAL MG2 . . 2.410 2.373 2.319 2.402 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLY H 1 9 GLY HA2 . . 2.850 2.762 2.761 2.762 . 0 0 "[ . 1 . 2]" 1
68 1 9 GLY H 1 9 GLY HA3 . . 2.400 2.298 2.297 2.298 . 0 0 "[ . 1 . 2]" 1
69 1 9 GLY H 1 10 THR H . . 3.000 2.856 2.855 2.857 . 0 0 "[ . 1 . 2]" 1
70 1 9 GLY H 1 11 ILE MD . . 4.180 4.063 4.062 4.064 . 0 0 "[ . 1 . 2]" 1
71 1 9 GLY H 1 12 VAL MG2 . . 4.600 4.484 4.391 4.511 . 0 0 "[ . 1 . 2]" 1
72 1 9 GLY HA2 1 11 ILE MD . . 5.440 5.324 5.323 5.325 . 0 0 "[ . 1 . 2]" 1
73 1 9 GLY HA2 1 12 VAL MG1 . . 5.500 4.470 4.469 4.472 . 0 0 "[ . 1 . 2]" 1
74 1 9 GLY HA3 1 10 THR H . . 2.950 2.808 2.807 2.809 . 0 0 "[ . 1 . 2]" 1
75 1 10 THR H 1 10 THR HB . . 2.680 2.548 2.547 2.549 . 0 0 "[ . 1 . 2]" 1
76 1 10 THR H 1 10 THR MG . . 4.080 3.778 3.777 3.778 . 0 0 "[ . 1 . 2]" 1
77 1 10 THR HA 1 10 THR MG . . 3.170 2.357 2.356 2.358 . 0 0 "[ . 1 . 2]" 1
78 1 10 THR HA 1 11 ILE MD . . 4.990 4.945 4.944 4.949 . 0 0 "[ . 1 . 2]" 1
79 1 10 THR HA 1 13 LYS QD . . 3.220 2.481 2.319 2.622 . 0 0 "[ . 1 . 2]" 1
80 1 10 THR HA 1 13 LYS QE . . 5.500 4.459 4.066 4.706 . 0 0 "[ . 1 . 2]" 1
81 1 10 THR HA 1 13 LYS HG2 . . 3.110 3.184 3.183 3.185 0.075 11 0 "[ . 1 . 2]" 1
82 1 10 THR HA 1 14 LYS QE . . 5.500 4.456 4.400 4.631 . 0 0 "[ . 1 . 2]" 1
83 1 10 THR HB 1 11 ILE MD . . 4.340 3.101 3.098 3.107 . 0 0 "[ . 1 . 2]" 1
84 1 10 THR HB 1 11 ILE HG13 . . 3.690 3.613 3.606 3.617 . 0 0 "[ . 1 . 2]" 1
85 1 10 THR HB 1 11 ILE MG . . 5.390 5.392 5.391 5.393 0.003 19 0 "[ . 1 . 2]" 1
86 1 10 THR MG 1 11 ILE H . . 3.830 3.399 3.398 3.401 . 0 0 "[ . 1 . 2]" 1
87 1 10 THR MG 1 11 ILE HA . . 3.990 3.619 3.617 3.620 . 0 0 "[ . 1 . 2]" 1
88 1 10 THR MG 1 13 LYS QB . . 4.130 3.972 3.971 3.974 . 0 0 "[ . 1 . 2]" 1
89 1 10 THR MG 1 13 LYS QD . . 2.970 2.873 2.737 2.939 . 0 0 "[ . 1 . 2]" 1
90 1 10 THR MG 1 13 LYS HG2 . . 3.110 3.023 3.022 3.024 . 0 0 "[ . 1 . 2]" 1
91 1 10 THR MG 1 14 LYS H . . 3.930 3.935 3.935 3.936 0.006 11 0 "[ . 1 . 2]" 1
92 1 10 THR MG 1 14 LYS HA . . 5.250 5.086 5.085 5.087 . 0 0 "[ . 1 . 2]" 1
93 1 10 THR MG 1 14 LYS QE . . 5.500 2.497 2.431 2.649 . 0 0 "[ . 1 . 2]" 1
94 1 10 THR MG 1 14 LYS HG2 . . 2.400 2.401 2.400 2.402 0.002 11 0 "[ . 1 . 2]" 1
95 1 11 ILE H 1 11 ILE HB . . 2.680 2.565 2.565 2.567 . 0 0 "[ . 1 . 2]" 1
96 1 11 ILE H 1 11 ILE MD . . 5.500 1.921 1.920 1.923 . 0 0 "[ . 1 . 2]" 1
97 1 11 ILE H 1 11 ILE HG12 . . 3.920 3.787 3.785 3.788 . 0 0 "[ . 1 . 2]" 1
98 1 11 ILE H 1 11 ILE HG13 . . 4.230 2.636 2.630 2.640 . 0 0 "[ . 1 . 2]" 1
99 1 11 ILE H 1 11 ILE MG . . 3.830 3.765 3.764 3.765 . 0 0 "[ . 1 . 2]" 1
100 1 11 ILE H 1 12 VAL H . . 3.000 2.914 2.913 2.915 . 0 0 "[ . 1 . 2]" 1
101 1 11 ILE H 1 12 VAL HA . . 5.500 5.458 5.457 5.459 . 0 0 "[ . 1 . 2]" 1
102 1 11 ILE H 1 12 VAL HB . . 5.140 5.009 5.008 5.009 . 0 0 "[ . 1 . 2]" 1
103 1 11 ILE H 1 12 VAL MG2 . . 4.560 4.440 4.415 4.503 . 0 0 "[ . 1 . 2]" 1
104 1 11 ILE HA 1 11 ILE MD . . 4.090 3.526 3.524 3.529 . 0 0 "[ . 1 . 2]" 1
105 1 11 ILE HA 1 11 ILE HG12 . . 3.550 3.377 3.375 3.378 . 0 0 "[ . 1 . 2]" 1
106 1 11 ILE HA 1 11 ILE HG13 . . 3.530 2.320 2.319 2.322 . 0 0 "[ . 1 . 2]" 1
107 1 11 ILE HA 1 14 LYS H . . 4.830 3.270 3.269 3.271 . 0 0 "[ . 1 . 2]" 1
108 1 11 ILE HA 1 14 LYS HB2 . . 3.910 2.695 2.693 2.697 . 0 0 "[ . 1 . 2]" 1
109 1 11 ILE HA 1 15 LEU H . . 4.310 3.740 3.739 3.742 . 0 0 "[ . 1 . 2]" 1
110 1 11 ILE HA 1 15 LEU MD2 . . 4.270 2.991 2.985 2.996 . 0 0 "[ . 1 . 2]" 1
111 1 11 ILE HB 1 11 ILE MD . . 2.460 2.177 2.175 2.181 . 0 0 "[ . 1 . 2]" 1
112 1 11 ILE HB 1 12 VAL H . . 2.930 2.304 2.303 2.305 . 0 0 "[ . 1 . 2]" 1
113 1 11 ILE HB 1 12 VAL MG2 . . 3.380 3.122 3.088 3.257 . 0 0 "[ . 1 . 2]" 1
114 1 11 ILE MD 1 12 VAL H . . 3.590 3.561 3.559 3.564 . 0 0 "[ . 1 . 2]" 1
115 1 11 ILE HG12 1 11 ILE MG . . 2.770 2.147 2.147 2.148 . 0 0 "[ . 1 . 2]" 1
116 1 11 ILE HG13 1 12 VAL H . . 5.020 4.563 4.559 4.564 . 0 0 "[ . 1 . 2]" 1
117 1 11 ILE MG 1 12 VAL H . . 3.260 3.117 3.114 3.120 . 0 0 "[ . 1 . 2]" 1
118 1 11 ILE MG 1 15 LEU H . . 5.500 3.536 3.535 3.538 . 0 0 "[ . 1 . 2]" 1
119 1 11 ILE MG 1 15 LEU MD2 . . 2.490 1.967 1.960 1.973 . 0 0 "[ . 1 . 2]" 1
120 1 11 ILE MG 1 15 LEU HG . . 2.620 2.676 2.675 2.678 0.058 4 0 "[ . 1 . 2]" 1
121 1 12 VAL H 1 12 VAL HB . . 3.290 2.541 2.540 2.542 . 0 0 "[ . 1 . 2]" 1
122 1 12 VAL H 1 12 VAL MG2 . . 3.480 2.113 2.063 2.276 . 0 0 "[ . 1 . 2]" 1
123 1 12 VAL H 1 13 LYS H . . 2.850 2.742 2.741 2.743 . 0 0 "[ . 1 . 2]" 1
124 1 12 VAL H 1 15 LEU HB2 . . 5.500 4.905 4.902 4.908 . 0 0 "[ . 1 . 2]" 1
125 1 12 VAL HA 1 12 VAL MG1 . . 2.980 2.418 2.417 2.419 . 0 0 "[ . 1 . 2]" 1
126 1 12 VAL HA 1 15 LEU H . . 4.630 3.719 3.719 3.720 . 0 0 "[ . 1 . 2]" 1
127 1 12 VAL HA 1 15 LEU HB2 . . 3.310 2.786 2.785 2.787 . 0 0 "[ . 1 . 2]" 1
128 1 12 VAL HA 1 15 LEU HB3 . . 4.570 4.291 4.289 4.292 . 0 0 "[ . 1 . 2]" 1
129 1 12 VAL HA 1 15 LEU MD2 . . 4.360 3.950 3.948 3.953 . 0 0 "[ . 1 . 2]" 1
130 1 12 VAL HA 1 16 THR H . . 4.800 4.127 4.120 4.133 . 0 0 "[ . 1 . 2]" 1
131 1 12 VAL HB 1 13 LYS H . . 2.880 2.868 2.866 2.869 . 0 0 "[ . 1 . 2]" 1
132 1 12 VAL MG1 1 13 LYS H . . 3.520 3.562 3.561 3.562 0.042 16 0 "[ . 1 . 2]" 1
133 1 12 VAL MG1 1 13 LYS HA . . 3.490 3.444 3.443 3.445 . 0 0 "[ . 1 . 2]" 1
134 1 12 VAL MG1 1 16 THR H . . 5.150 4.358 4.353 4.362 . 0 0 "[ . 1 . 2]" 1
135 1 12 VAL MG2 1 13 LYS H . . 5.090 3.959 3.954 3.974 . 0 0 "[ . 1 . 2]" 1
136 1 12 VAL MG2 1 15 LEU H . . 5.500 5.320 5.295 5.329 . 0 0 "[ . 1 . 2]" 1
137 1 13 LYS H 1 13 LYS QB . . 3.710 2.108 2.108 2.109 . 0 0 "[ . 1 . 2]" 1
138 1 13 LYS HA 1 13 LYS QB . . 2.670 2.149 2.149 2.150 . 0 0 "[ . 1 . 2]" 1
139 1 13 LYS HA 1 13 LYS QE . . 5.500 4.344 3.927 5.338 . 0 0 "[ . 1 . 2]" 1
140 1 13 LYS HA 1 13 LYS HG3 . . 3.420 3.342 3.341 3.343 . 0 0 "[ . 1 . 2]" 1
141 1 13 LYS HA 1 14 LYS HA . . 5.210 4.714 4.713 4.715 . 0 0 "[ . 1 . 2]" 1
142 1 13 LYS HA 1 16 THR HB . . 5.500 3.046 3.040 3.053 . 0 0 "[ . 1 . 2]" 1
143 1 13 LYS QB 1 13 LYS QD . . 2.460 2.190 2.101 2.332 . 0 0 "[ . 1 . 2]" 1
144 1 13 LYS QB 1 13 LYS HG2 . . 2.500 2.344 2.343 2.344 . 0 0 "[ . 1 . 2]" 1
145 1 13 LYS QB 1 13 LYS HG3 . . 2.660 2.342 2.341 2.343 . 0 0 "[ . 1 . 2]" 1
146 1 13 LYS QB 1 16 THR H . . 5.500 5.212 5.211 5.213 . 0 0 "[ . 1 . 2]" 1
147 1 13 LYS HG2 1 14 LYS H . . 2.450 2.435 2.434 2.436 . 0 0 "[ . 1 . 2]" 1
148 1 13 LYS HG2 1 14 LYS QE . . 5.500 3.104 2.978 3.418 . 0 0 "[ . 1 . 2]" 1
149 1 13 LYS HG3 1 14 LYS H . . 3.480 3.482 3.481 3.483 0.003 12 0 "[ . 1 . 2]" 1
150 1 14 LYS H 1 14 LYS HA . . 2.880 2.872 2.870 2.872 . 0 0 "[ . 1 . 2]" 1
151 1 14 LYS H 1 14 LYS HB2 . . 2.550 2.413 2.412 2.414 . 0 0 "[ . 1 . 2]" 1
152 1 14 LYS H 1 14 LYS QD . . 3.440 3.443 3.441 3.444 0.004 3 0 "[ . 1 . 2]" 1
153 1 14 LYS H 1 14 LYS HG2 . . 2.510 2.457 2.455 2.457 . 0 0 "[ . 1 . 2]" 1
154 1 14 LYS H 1 15 LEU H . . 2.730 2.550 2.548 2.551 . 0 0 "[ . 1 . 2]" 1
155 1 14 LYS H 1 15 LEU HA . . 5.450 5.165 5.164 5.166 . 0 0 "[ . 1 . 2]" 1
156 1 14 LYS H 1 15 LEU HB2 . . 4.470 4.394 4.393 4.395 . 0 0 "[ . 1 . 2]" 1
157 1 14 LYS H 1 15 LEU MD2 . . 3.850 3.750 3.749 3.751 . 0 0 "[ . 1 . 2]" 1
158 1 14 LYS HA 1 14 LYS HB3 . . 2.900 2.503 2.502 2.504 . 0 0 "[ . 1 . 2]" 1
159 1 14 LYS HA 1 14 LYS QD . . 2.660 1.950 1.949 1.951 . 0 0 "[ . 1 . 2]" 1
160 1 14 LYS HA 1 14 LYS HG2 . . 3.200 3.107 3.106 3.108 . 0 0 "[ . 1 . 2]" 1
161 1 14 LYS HA 1 17 GLN H . . 3.550 3.285 3.282 3.288 . 0 0 "[ . 1 . 2]" 1
162 1 14 LYS HA 1 17 GLN QB . . 3.340 2.541 2.493 2.611 . 0 0 "[ . 1 . 2]" 1
163 1 14 LYS HA 1 17 GLN QG . . 5.340 4.424 3.849 4.638 . 0 0 "[ . 1 . 2]" 1
164 1 14 LYS HB2 1 14 LYS HG2 . . 2.860 2.409 2.408 2.409 . 0 0 "[ . 1 . 2]" 1
165 1 14 LYS HB2 1 14 LYS HG3 . . 2.580 2.458 2.457 2.459 . 0 0 "[ . 1 . 2]" 1
166 1 14 LYS HB2 1 15 LEU H . . 5.500 2.453 2.452 2.454 . 0 0 "[ . 1 . 2]" 1
167 1 14 LYS HB3 1 14 LYS QD . . 2.720 2.435 2.435 2.436 . 0 0 "[ . 1 . 2]" 1
168 1 14 LYS HB3 1 14 LYS HG3 . . 2.870 2.399 2.398 2.400 . 0 0 "[ . 1 . 2]" 1
169 1 14 LYS HB3 1 15 LEU H . . 5.500 3.449 3.448 3.450 . 0 0 "[ . 1 . 2]" 1
170 1 14 LYS HB3 1 16 THR H . . 5.390 5.277 5.276 5.278 . 0 0 "[ . 1 . 2]" 1
171 1 14 LYS QD 1 14 LYS HG2 . . 2.400 2.326 2.326 2.327 . 0 0 "[ . 1 . 2]" 1
172 1 14 LYS QD 1 16 THR H . . 5.500 5.557 5.556 5.558 0.058 4 0 "[ . 1 . 2]" 1
173 1 14 LYS QD 1 17 GLN QE . . 5.340 3.263 2.351 4.312 . 0 0 "[ . 1 . 2]" 1
174 1 14 LYS QE 1 17 GLN QE . . 5.340 4.193 3.125 4.975 . 0 0 "[ . 1 . 2]" 1
175 1 15 LEU H 1 15 LEU MD2 . . 5.500 2.060 2.057 2.063 . 0 0 "[ . 1 . 2]" 1
176 1 15 LEU H 1 16 THR H . . 2.920 2.707 2.705 2.709 . 0 0 "[ . 1 . 2]" 1
177 1 15 LEU H 1 17 GLN H . . 4.420 4.116 4.112 4.118 . 0 0 "[ . 1 . 2]" 1
178 1 15 LEU H 1 18 TYR QD . . 5.500 4.854 4.848 4.861 . 0 0 "[ . 1 . 2]" 1
179 1 15 LEU HA 1 15 LEU MD1 . . 3.700 2.384 2.264 2.474 . 0 0 "[ . 1 . 2]" 1
180 1 15 LEU HA 1 15 LEU MD2 . . 3.730 2.143 2.138 2.148 . 0 0 "[ . 1 . 2]" 1
181 1 15 LEU HA 1 17 GLN H . . 5.420 4.152 4.147 4.156 . 0 0 "[ . 1 . 2]" 1
182 1 15 LEU HA 1 18 TYR H . . 5.500 3.919 3.916 3.924 . 0 0 "[ . 1 . 2]" 1
183 1 15 LEU HA 1 18 TYR QB . . 5.500 3.896 3.892 3.899 . 0 0 "[ . 1 . 2]" 1
184 1 15 LEU HA 1 18 TYR QD . . 3.040 3.008 3.006 3.010 . 0 0 "[ . 1 . 2]" 1
185 1 15 LEU HA 1 18 TYR QE . . 5.070 4.184 4.180 4.188 . 0 0 "[ . 1 . 2]" 1
186 1 15 LEU HA 1 19 GLU H . . 5.500 4.992 4.989 4.994 . 0 0 "[ . 1 . 2]" 1
187 1 15 LEU HB2 1 16 THR H . . 3.380 2.932 2.931 2.933 . 0 0 "[ . 1 . 2]" 1
188 1 15 LEU HB2 1 17 GLN H . . 5.500 5.084 5.083 5.085 . 0 0 "[ . 1 . 2]" 1
189 1 15 LEU HB3 1 15 LEU MD1 . . 3.240 2.143 2.074 2.256 . 0 0 "[ . 1 . 2]" 1
190 1 15 LEU HB3 1 16 THR H . . 3.690 3.541 3.540 3.541 . 0 0 "[ . 1 . 2]" 1
191 1 15 LEU HB3 1 18 TYR QD . . 5.230 5.232 5.229 5.234 0.004 12 0 "[ . 1 . 2]" 1
192 1 15 LEU MD1 1 18 TYR QB . . 5.500 4.304 4.229 4.360 . 0 0 "[ . 1 . 2]" 1
193 1 15 LEU MD1 1 19 GLU HG2 . . 4.490 4.428 4.377 4.492 0.002 5 0 "[ . 1 . 2]" 1
194 1 15 LEU MD1 1 19 GLU HG3 . . 5.500 4.906 4.854 4.987 . 0 0 "[ . 1 . 2]" 1
195 1 15 LEU MD2 1 16 THR H . . 4.150 4.126 4.125 4.127 . 0 0 "[ . 1 . 2]" 1
196 1 15 LEU MD2 1 18 TYR QB . . 5.500 5.254 5.246 5.265 . 0 0 "[ . 1 . 2]" 1
197 1 15 LEU MD2 1 18 TYR QD . . 4.360 4.330 4.326 4.335 . 0 0 "[ . 1 . 2]" 1
198 1 15 LEU MD2 1 18 TYR QE . . 4.410 4.409 4.406 4.412 0.002 20 0 "[ . 1 . 2]" 1
199 1 16 THR H 1 16 THR HA . . 2.840 2.860 2.858 2.861 0.021 2 0 "[ . 1 . 2]" 1
200 1 16 THR H 1 16 THR HB . . 3.030 2.493 2.490 2.496 . 0 0 "[ . 1 . 2]" 1
201 1 16 THR H 1 16 THR MG . . 3.870 3.769 3.769 3.770 . 0 0 "[ . 1 . 2]" 1
202 1 16 THR H 1 17 GLN H . . 2.700 2.475 2.471 2.479 . 0 0 "[ . 1 . 2]" 1
203 1 16 THR H 1 17 GLN QB . . 5.340 4.162 4.133 4.198 . 0 0 "[ . 1 . 2]" 1
204 1 16 THR HA 1 16 THR MG . . 3.380 2.333 2.326 2.338 . 0 0 "[ . 1 . 2]" 1
205 1 16 THR HA 1 19 GLU H . . 3.160 2.838 2.837 2.839 . 0 0 "[ . 1 . 2]" 1
206 1 16 THR HA 1 19 GLU HB2 . . 2.880 2.265 2.264 2.266 . 0 0 "[ . 1 . 2]" 1
207 1 16 THR HA 1 19 GLU HB3 . . 3.860 3.876 3.874 3.877 0.017 14 0 "[ . 1 . 2]" 1
208 1 16 THR HA 1 19 GLU HG2 . . 4.270 2.910 2.896 2.922 . 0 0 "[ . 1 . 2]" 1
209 1 16 THR HA 1 19 GLU HG3 . . 3.570 2.799 2.780 2.825 . 0 0 "[ . 1 . 2]" 1
210 1 16 THR HA 1 20 ILE H . . 5.100 3.766 3.764 3.769 . 0 0 "[ . 1 . 2]" 1
211 1 16 THR HB 1 17 GLN H . . 3.000 2.913 2.912 2.914 . 0 0 "[ . 1 . 2]" 1
212 1 16 THR HB 1 20 ILE MD . . 3.560 3.124 3.111 3.131 . 0 0 "[ . 1 . 2]" 1
213 1 16 THR HB 1 20 ILE HG13 . . 4.380 4.399 4.397 4.400 0.020 9 0 "[ . 1 . 2]" 1
214 1 16 THR MG 1 17 GLN H . . 3.760 3.708 3.705 3.712 . 0 0 "[ . 1 . 2]" 1
215 1 16 THR MG 1 17 GLN QG . . 5.340 5.102 4.897 5.215 . 0 0 "[ . 1 . 2]" 1
216 1 16 THR MG 1 18 TYR H . . 4.610 4.522 4.516 4.530 . 0 0 "[ . 1 . 2]" 1
217 1 16 THR MG 1 19 GLU H . . 5.500 3.774 3.767 3.783 . 0 0 "[ . 1 . 2]" 1
218 1 16 THR MG 1 19 GLU HB3 . . 5.160 4.008 3.994 4.016 . 0 0 "[ . 1 . 2]" 1
219 1 16 THR MG 1 20 ILE H . . 4.230 3.010 2.995 3.031 . 0 0 "[ . 1 . 2]" 1
220 1 16 THR MG 1 20 ILE HA . . 4.050 3.950 3.946 3.956 . 0 0 "[ . 1 . 2]" 1
221 1 16 THR MG 1 20 ILE HB . . 4.280 4.156 4.149 4.169 . 0 0 "[ . 1 . 2]" 1
222 1 16 THR MG 1 20 ILE MD . . 2.920 1.918 1.905 1.945 . 0 0 "[ . 1 . 2]" 1
223 1 16 THR MG 1 20 ILE HG12 . . 2.960 2.827 2.823 2.834 . 0 0 "[ . 1 . 2]" 1
224 1 16 THR MG 1 20 ILE HG13 . . 3.050 1.989 1.970 2.013 . 0 0 "[ . 1 . 2]" 1
225 1 17 GLN H 1 17 GLN HA . . 2.850 2.774 2.774 2.775 . 0 0 "[ . 1 . 2]" 1
226 1 17 GLN H 1 17 GLN HB2 . . 3.290 2.166 2.089 2.258 . 0 0 "[ . 1 . 2]" 1
227 1 17 GLN H 1 17 GLN QB . . 2.720 2.114 2.059 2.172 . 0 0 "[ . 1 . 2]" 1
228 1 17 GLN H 1 17 GLN HB3 . . 3.290 2.968 2.823 3.118 . 0 0 "[ . 1 . 2]" 1
229 1 17 GLN H 1 18 TYR H . . 2.850 2.715 2.714 2.716 . 0 0 "[ . 1 . 2]" 1
230 1 17 GLN H 1 18 TYR QB . . 5.120 4.817 4.815 4.819 . 0 0 "[ . 1 . 2]" 1
231 1 17 GLN HA 1 17 GLN QB . . 2.540 2.486 2.446 2.521 . 0 0 "[ . 1 . 2]" 1
232 1 17 GLN HA 1 17 GLN QE . . 5.340 4.149 3.110 4.814 . 0 0 "[ . 1 . 2]" 1
233 1 17 GLN HA 1 17 GLN HG2 . . 3.620 3.011 2.101 3.505 . 0 0 "[ . 1 . 2]" 1
234 1 17 GLN HA 1 17 GLN QG . . 3.040 2.151 2.034 2.355 . 0 0 "[ . 1 . 2]" 1
235 1 17 GLN HA 1 17 GLN HG3 . . 3.620 2.359 2.055 3.195 . 0 0 "[ . 1 . 2]" 1
236 1 17 GLN HA 1 20 ILE H . . 5.500 3.941 3.940 3.942 . 0 0 "[ . 1 . 2]" 1
237 1 17 GLN HA 1 20 ILE HB . . 4.080 3.640 3.636 3.644 . 0 0 "[ . 1 . 2]" 1
238 1 17 GLN HA 1 20 ILE MD . . 2.700 1.928 1.910 1.936 . 0 0 "[ . 1 . 2]" 1
239 1 17 GLN QB 1 18 TYR H . . 3.290 2.922 2.899 2.953 . 0 0 "[ . 1 . 2]" 1
240 1 17 GLN QB 1 18 TYR QB . . 5.340 4.380 4.376 4.387 . 0 0 "[ . 1 . 2]" 1
241 1 17 GLN QB 1 18 TYR QD . . 4.700 2.778 2.708 2.856 . 0 0 "[ . 1 . 2]" 1
242 1 17 GLN HB2 1 18 TYR H . . 3.890 3.757 3.615 3.882 . 0 0 "[ . 1 . 2]" 1
243 1 17 GLN HB3 1 18 TYR H . . 3.890 3.049 2.992 3.132 . 0 0 "[ . 1 . 2]" 1
244 1 17 GLN QG 1 20 ILE MD . . 5.040 3.107 2.990 3.281 . 0 0 "[ . 1 . 2]" 1
245 1 18 TYR H 1 18 TYR QD . . 2.400 2.124 2.123 2.126 . 0 0 "[ . 1 . 2]" 1
246 1 18 TYR H 1 18 TYR QE . . 4.680 4.337 4.334 4.340 . 0 0 "[ . 1 . 2]" 1
247 1 18 TYR H 1 19 GLU H . . 2.510 2.171 2.170 2.171 . 0 0 "[ . 1 . 2]" 1
248 1 18 TYR H 1 19 GLU HG2 . . 3.760 3.769 3.766 3.771 0.011 13 0 "[ . 1 . 2]" 1
249 1 18 TYR HA 1 18 TYR QD . . 3.260 3.146 3.145 3.148 . 0 0 "[ . 1 . 2]" 1
250 1 18 TYR HA 1 18 TYR QE . . 4.830 4.733 4.731 4.734 . 0 0 "[ . 1 . 2]" 1
251 1 18 TYR HA 1 19 GLU H . . 3.560 3.475 3.475 3.476 . 0 0 "[ . 1 . 2]" 1
252 1 18 TYR HA 1 21 ALA MB . . 3.960 3.302 3.206 3.402 . 0 0 "[ . 1 . 2]" 1
253 1 18 TYR QB 1 19 GLU H . . 5.450 2.851 2.850 2.852 . 0 0 "[ . 1 . 2]" 1
254 1 18 TYR QB 1 19 GLU HA . . 4.090 3.954 3.953 3.954 . 0 0 "[ . 1 . 2]" 1
255 1 18 TYR QB 1 20 ILE H . . 5.500 4.831 4.830 4.831 . 0 0 "[ . 1 . 2]" 1
256 1 18 TYR QB 1 21 ALA MB . . 4.830 4.171 4.135 4.222 . 0 0 "[ . 1 . 2]" 1
257 1 18 TYR QD 1 19 GLU H . . 4.080 3.996 3.994 3.999 . 0 0 "[ . 1 . 2]" 1
258 1 18 TYR QD 1 20 ILE MD . . 5.500 5.511 5.510 5.513 0.013 16 0 "[ . 1 . 2]" 1
259 1 19 GLU H 1 19 GLU HG2 . . 5.500 2.273 2.269 2.277 . 0 0 "[ . 1 . 2]" 1
260 1 19 GLU H 1 19 GLU HG3 . . 5.500 3.555 3.541 3.572 . 0 0 "[ . 1 . 2]" 1
261 1 19 GLU H 1 20 ILE H . . 2.550 2.513 2.512 2.514 . 0 0 "[ . 1 . 2]" 1
262 1 19 GLU H 1 20 ILE MD . . 4.510 4.180 4.176 4.186 . 0 0 "[ . 1 . 2]" 1
263 1 19 GLU HB2 1 19 GLU HG3 . . 2.930 2.340 2.335 2.347 . 0 0 "[ . 1 . 2]" 1
264 1 19 GLU HB2 1 20 ILE H . . 5.500 2.700 2.698 2.701 . 0 0 "[ . 1 . 2]" 1
265 1 19 GLU HB3 1 20 ILE H . . 5.500 3.734 3.731 3.737 . 0 0 "[ . 1 . 2]" 1
266 1 19 GLU HB3 1 21 ALA H . . 5.430 5.314 5.312 5.316 . 0 0 "[ . 1 . 2]" 1
267 1 20 ILE H 1 20 ILE MD . . 3.630 2.958 2.957 2.959 . 0 0 "[ . 1 . 2]" 1
268 1 20 ILE H 1 20 ILE HG13 . . 3.130 2.064 2.064 2.065 . 0 0 "[ . 1 . 2]" 1
269 1 20 ILE H 1 20 ILE MG . . 3.820 3.764 3.764 3.765 . 0 0 "[ . 1 . 2]" 1
270 1 20 ILE H 1 21 ALA H . . 2.900 2.754 2.753 2.755 . 0 0 "[ . 1 . 2]" 1
271 1 20 ILE H 1 21 ALA MB . . 5.200 4.340 4.292 4.403 . 0 0 "[ . 1 . 2]" 1
272 1 20 ILE HA 1 20 ILE HG12 . . 3.750 2.936 2.934 2.936 . 0 0 "[ . 1 . 2]" 1
273 1 20 ILE HA 1 20 ILE HG13 . . 2.780 2.609 2.608 2.610 . 0 0 "[ . 1 . 2]" 1
274 1 20 ILE HA 1 20 ILE MG . . 2.760 2.325 2.324 2.326 . 0 0 "[ . 1 . 2]" 1
275 1 20 ILE HA 1 22 TRP HB3 . . 5.130 4.643 4.633 4.665 . 0 0 "[ . 1 . 2]" 1
276 1 20 ILE HA 1 23 PHE H . . 5.500 3.404 3.403 3.405 . 0 0 "[ . 1 . 2]" 1
277 1 20 ILE HA 1 23 PHE QB . . 4.170 3.012 3.011 3.013 . 0 0 "[ . 1 . 2]" 1
278 1 20 ILE HA 1 23 PHE QD . . 5.500 4.170 4.168 4.172 . 0 0 "[ . 1 . 2]" 1
279 1 20 ILE HB 1 21 ALA H . . 3.070 2.823 2.822 2.824 . 0 0 "[ . 1 . 2]" 1
280 1 20 ILE HB 1 23 PHE QD . . 5.500 5.542 5.540 5.543 0.043 13 0 "[ . 1 . 2]" 1
281 1 20 ILE HB 1 30 TYR QD . . 3.840 3.881 3.880 3.882 0.042 13 0 "[ . 1 . 2]" 1
282 1 20 ILE HB 1 30 TYR QE . . 4.480 4.321 4.319 4.323 . 0 0 "[ . 1 . 2]" 1
283 1 20 ILE MD 1 20 ILE MG . . 2.700 2.608 2.606 2.609 . 0 0 "[ . 1 . 2]" 1
284 1 20 ILE MD 1 30 TYR QD . . 5.500 3.641 3.634 3.644 . 0 0 "[ . 1 . 2]" 1
285 1 20 ILE HG12 1 20 ILE MG . . 2.400 2.007 2.006 2.009 . 0 0 "[ . 1 . 2]" 1
286 1 20 ILE HG12 1 23 PHE QD . . 5.500 5.119 5.116 5.122 . 0 0 "[ . 1 . 2]" 1
287 1 20 ILE HG12 1 30 TYR QD . . 4.070 4.076 4.075 4.077 0.007 15 0 "[ . 1 . 2]" 1
288 1 20 ILE MG 1 21 ALA H . . 3.890 3.674 3.673 3.675 . 0 0 "[ . 1 . 2]" 1
289 1 20 ILE MG 1 21 ALA HA . . 5.300 3.768 3.767 3.769 . 0 0 "[ . 1 . 2]" 1
290 1 20 ILE MG 1 23 PHE QB . . 5.340 3.013 3.011 3.015 . 0 0 "[ . 1 . 2]" 1
291 1 20 ILE MG 1 23 PHE QD . . 5.500 2.641 2.640 2.642 . 0 0 "[ . 1 . 2]" 1
292 1 20 ILE MG 1 24 LYS H . . 5.380 3.489 3.488 3.490 . 0 0 "[ . 1 . 2]" 1
293 1 20 ILE MG 1 29 TYR H . . 5.500 5.190 5.189 5.191 . 0 0 "[ . 1 . 2]" 1
294 1 20 ILE MG 1 30 TYR HA . . 3.200 3.221 3.220 3.222 0.022 3 0 "[ . 1 . 2]" 1
295 1 20 ILE MG 1 30 TYR QB . . 5.500 3.033 3.032 3.034 . 0 0 "[ . 1 . 2]" 1
296 1 20 ILE MG 1 30 TYR QD . . 2.600 1.873 1.872 1.874 . 0 0 "[ . 1 . 2]" 1
297 1 20 ILE MG 1 30 TYR QE . . 2.950 2.660 2.659 2.661 . 0 0 "[ . 1 . 2]" 1
298 1 21 ALA H 1 21 ALA HA . . 2.850 2.756 2.756 2.757 . 0 0 "[ . 1 . 2]" 1
299 1 21 ALA H 1 21 ALA MB . . 3.010 2.120 2.028 2.235 . 0 0 "[ . 1 . 2]" 1
300 1 21 ALA H 1 22 TRP H . . 4.410 2.858 2.857 2.859 . 0 0 "[ . 1 . 2]" 1
301 1 21 ALA H 1 22 TRP HB2 . . 5.500 5.291 5.223 5.331 . 0 0 "[ . 1 . 2]" 1
302 1 21 ALA H 1 22 TRP HB3 . . 5.110 4.967 4.934 5.026 . 0 0 "[ . 1 . 2]" 1
303 1 21 ALA H 1 24 LYS QB . . 5.020 4.354 4.353 4.355 . 0 0 "[ . 1 . 2]" 1
304 1 21 ALA HA 1 24 LYS H . . 4.820 3.176 3.175 3.176 . 0 0 "[ . 1 . 2]" 1
305 1 21 ALA HA 1 24 LYS HA . . 5.500 4.862 4.861 4.862 . 0 0 "[ . 1 . 2]" 1
306 1 21 ALA HA 1 24 LYS QB . . 3.790 2.207 2.207 2.208 . 0 0 "[ . 1 . 2]" 1
307 1 21 ALA HA 1 24 LYS QG . . 3.550 3.635 3.634 3.636 0.086 14 0 "[ . 1 . 2]" 1
308 1 21 ALA HA 1 25 ASN H . . 5.170 4.400 4.399 4.400 . 0 0 "[ . 1 . 2]" 1
309 1 21 ALA MB 1 22 TRP H . . 5.500 2.553 2.455 2.622 . 0 0 "[ . 1 . 2]" 1
310 1 21 ALA MB 1 22 TRP HB2 . . 5.500 4.222 4.148 4.267 . 0 0 "[ . 1 . 2]" 1
311 1 21 ALA MB 1 22 TRP HB3 . . 4.730 4.663 4.600 4.708 . 0 0 "[ . 1 . 2]" 1
312 1 21 ALA MB 1 23 PHE H . . 5.500 4.540 4.529 4.544 . 0 0 "[ . 1 . 2]" 1
313 1 21 ALA MB 1 24 LYS H . . 5.500 4.332 4.330 4.334 . 0 0 "[ . 1 . 2]" 1
314 1 21 ALA MB 1 25 ASN H . . 4.890 4.795 4.776 4.819 . 0 0 "[ . 1 . 2]" 1
315 1 21 ALA MB 1 25 ASN HB2 . . 5.500 5.448 5.407 5.489 . 0 0 "[ . 1 . 2]" 1
316 1 21 ALA MB 1 25 ASN HD21 . . 5.500 3.792 3.649 3.928 . 0 0 "[ . 1 . 2]" 1
317 1 21 ALA MB 1 25 ASN HD22 . . 5.500 3.356 3.181 3.479 . 0 0 "[ . 1 . 2]" 1
318 1 22 TRP H 1 22 TRP HD1 . . 5.500 4.909 4.864 4.996 . 0 0 "[ . 1 . 2]" 1
319 1 22 TRP H 1 22 TRP HE3 . . 5.500 4.757 4.630 4.816 . 0 0 "[ . 1 . 2]" 1
320 1 22 TRP H 1 23 PHE H . . 3.040 2.838 2.837 2.839 . 0 0 "[ . 1 . 2]" 1
321 1 22 TRP HA 1 22 TRP HD1 . . 4.230 4.168 4.078 4.204 . 0 0 "[ . 1 . 2]" 1
322 1 22 TRP HA 1 22 TRP HE3 . . 4.380 3.332 3.199 3.462 . 0 0 "[ . 1 . 2]" 1
323 1 22 TRP HA 1 25 ASN H . . 5.430 3.855 3.853 3.855 . 0 0 "[ . 1 . 2]" 1
324 1 22 TRP HA 1 25 ASN HD21 . . 3.220 2.477 2.364 2.594 . 0 0 "[ . 1 . 2]" 1
325 1 22 TRP HA 1 26 LYS H . . 5.500 5.499 5.498 5.501 0.001 12 0 "[ . 1 . 2]" 1
326 1 22 TRP HB2 1 22 TRP HZ3 . . 5.500 4.906 4.879 4.939 . 0 0 "[ . 1 . 2]" 1
327 1 22 TRP HB2 1 23 PHE H . . 5.500 3.905 3.867 3.926 . 0 0 "[ . 1 . 2]" 1
328 1 22 TRP HB2 1 25 ASN HD21 . . 5.500 4.822 4.717 4.947 . 0 0 "[ . 1 . 2]" 1
329 1 22 TRP HB3 1 22 TRP HE3 . . 4.210 4.067 4.033 4.103 . 0 0 "[ . 1 . 2]" 1
330 1 22 TRP HB3 1 23 PHE H . . 5.090 2.568 2.548 2.582 . 0 0 "[ . 1 . 2]" 1
331 1 22 TRP HB3 1 25 ASN HD21 . . 5.500 5.403 5.316 5.463 . 0 0 "[ . 1 . 2]" 1
332 1 22 TRP HD1 1 23 PHE H . . 4.300 3.376 3.288 3.566 . 0 0 "[ . 1 . 2]" 1
333 1 22 TRP HD1 1 23 PHE HA . . 3.490 3.017 2.919 3.215 . 0 0 "[ . 1 . 2]" 1
334 1 22 TRP HD1 1 26 LYS HG2 . . 5.500 4.098 3.925 4.201 . 0 0 "[ . 1 . 2]" 1
335 1 22 TRP HE1 1 26 LYS QD . . 5.500 4.374 3.987 4.592 . 0 0 "[ . 1 . 2]" 1
336 1 22 TRP HE1 1 26 LYS HE2 . . 5.500 3.739 2.498 4.801 . 0 0 "[ . 1 . 2]" 1
337 1 22 TRP HE1 1 26 LYS HE3 . . 5.500 3.156 2.460 4.406 . 0 0 "[ . 1 . 2]" 1
338 1 22 TRP HE1 1 26 LYS HG3 . . 5.500 3.989 3.892 4.223 . 0 0 "[ . 1 . 2]" 1
339 1 22 TRP HZ2 1 26 LYS QD . . 5.500 5.307 4.898 5.463 . 0 0 "[ . 1 . 2]" 1
340 1 22 TRP HZ2 1 26 LYS HE2 . . 5.500 4.554 3.778 5.253 . 0 0 "[ . 1 . 2]" 1
341 1 22 TRP HZ2 1 26 LYS HE3 . . 5.500 4.258 3.535 5.345 . 0 0 "[ . 1 . 2]" 1
342 1 23 PHE H 1 23 PHE QD . . 5.500 4.032 4.031 4.032 . 0 0 "[ . 1 . 2]" 1
343 1 23 PHE H 1 25 ASN HD21 . . 5.500 5.075 4.892 5.233 . 0 0 "[ . 1 . 2]" 1
344 1 23 PHE HA 1 23 PHE QD . . 4.390 2.861 2.859 2.861 . 0 0 "[ . 1 . 2]" 1
345 1 23 PHE HA 1 26 LYS HB2 . . 3.150 3.149 3.146 3.151 0.001 12 0 "[ . 1 . 2]" 1
346 1 23 PHE HA 1 26 LYS HG2 . . 4.130 2.343 2.338 2.356 . 0 0 "[ . 1 . 2]" 1
347 1 23 PHE HA 1 26 LYS HG3 . . 5.500 2.625 2.622 2.628 . 0 0 "[ . 1 . 2]" 1
348 1 23 PHE QB 1 26 LYS HB2 . . 5.340 4.522 4.521 4.523 . 0 0 "[ . 1 . 2]" 1
349 1 23 PHE QD 1 24 LYS H . . 5.500 3.462 3.461 3.464 . 0 0 "[ . 1 . 2]" 1
350 1 23 PHE QD 1 24 LYS HA . . 4.310 3.454 3.452 3.455 . 0 0 "[ . 1 . 2]" 1
351 1 23 PHE QD 1 24 LYS QB . . 3.900 3.887 3.885 3.888 . 0 0 "[ . 1 . 2]" 1
352 1 23 PHE QD 1 26 LYS HB2 . . 5.500 3.303 3.301 3.306 . 0 0 "[ . 1 . 2]" 1
353 1 23 PHE QD 1 27 HIS HE1 . . 3.620 3.628 3.627 3.629 0.009 19 0 "[ . 1 . 2]" 1
354 1 23 PHE QD 1 30 TYR HA . . 3.610 3.620 3.619 3.621 0.011 7 0 "[ . 1 . 2]" 1
355 1 23 PHE QE 1 24 LYS HA . . 5.500 4.269 4.267 4.270 . 0 0 "[ . 1 . 2]" 1
356 1 23 PHE QE 1 27 HIS HE1 . . 3.720 2.989 2.987 2.991 . 0 0 "[ . 1 . 2]" 1
357 1 23 PHE QE 1 29 TYR HB2 . . 5.500 2.945 2.941 2.947 . 0 0 "[ . 1 . 2]" 1
358 1 23 PHE QE 1 30 TYR H . . 4.260 3.756 3.754 3.756 . 0 0 "[ . 1 . 2]" 1
359 1 23 PHE QE 1 30 TYR HA . . 3.000 2.901 2.899 2.903 . 0 0 "[ . 1 . 2]" 1
360 1 23 PHE QE 1 34 ILE MD . . 3.560 2.970 2.938 3.020 . 0 0 "[ . 1 . 2]" 1
361 1 23 PHE QE 1 34 ILE HG12 . . 3.870 3.446 3.443 3.448 . 0 0 "[ . 1 . 2]" 1
362 1 24 LYS H 1 24 LYS HD2 . . 5.500 4.528 4.527 4.529 . 0 0 "[ . 1 . 2]" 1
363 1 24 LYS H 1 24 LYS HD3 . . 5.090 5.031 5.029 5.032 . 0 0 "[ . 1 . 2]" 1
364 1 24 LYS H 1 25 ASN H . . 2.700 2.638 2.637 2.639 . 0 0 "[ . 1 . 2]" 1
365 1 24 LYS H 1 25 ASN HA . . 5.240 5.255 5.254 5.256 0.016 20 0 "[ . 1 . 2]" 1
366 1 24 LYS H 1 25 ASN HD21 . . 5.500 4.589 4.337 4.852 . 0 0 "[ . 1 . 2]" 1
367 1 24 LYS H 1 26 LYS H . . 4.310 3.972 3.971 3.973 . 0 0 "[ . 1 . 2]" 1
368 1 24 LYS H 1 26 LYS HB2 . . 5.500 5.497 5.495 5.498 . 0 0 "[ . 1 . 2]" 1
369 1 24 LYS H 1 29 TYR H . . 5.500 5.439 5.438 5.440 . 0 0 "[ . 1 . 2]" 1
370 1 24 LYS HA 1 24 LYS HD2 . . 3.000 2.478 2.476 2.479 . 0 0 "[ . 1 . 2]" 1
371 1 24 LYS HA 1 24 LYS HD3 . . 3.800 3.813 3.812 3.814 0.014 1 0 "[ . 1 . 2]" 1
372 1 24 LYS HA 1 24 LYS QG . . 2.740 2.715 2.715 2.716 . 0 0 "[ . 1 . 2]" 1
373 1 24 LYS HA 1 27 HIS H . . 3.690 3.375 3.374 3.376 . 0 0 "[ . 1 . 2]" 1
374 1 24 LYS HA 1 28 GLY H . . 2.640 2.271 2.269 2.273 . 0 0 "[ . 1 . 2]" 1
375 1 24 LYS HA 1 29 TYR H . . 4.070 2.926 2.925 2.927 . 0 0 "[ . 1 . 2]" 1
376 1 24 LYS QB 1 24 LYS HD3 . . 2.930 2.475 2.474 2.476 . 0 0 "[ . 1 . 2]" 1
377 1 24 LYS QB 1 24 LYS QG . . 2.470 2.020 2.020 2.020 . 0 0 "[ . 1 . 2]" 1
378 1 24 LYS QB 1 25 ASN H . . 2.900 2.826 2.826 2.827 . 0 0 "[ . 1 . 2]" 1
379 1 24 LYS QB 1 25 ASN HD21 . . 4.910 4.222 3.945 4.529 . 0 0 "[ . 1 . 2]" 1
380 1 24 LYS QB 1 28 GLY H . . 5.400 4.308 4.307 4.309 . 0 0 "[ . 1 . 2]" 1
381 1 24 LYS QB 1 29 TYR H . . 5.210 4.549 4.548 4.550 . 0 0 "[ . 1 . 2]" 1
382 1 24 LYS QB 1 30 TYR QD . . 5.500 4.349 4.347 4.350 . 0 0 "[ . 1 . 2]" 1
383 1 24 LYS QB 1 30 TYR QE . . 5.500 3.422 3.420 3.424 . 0 0 "[ . 1 . 2]" 1
384 1 24 LYS HD2 1 28 GLY HA2 . . 2.950 2.238 2.237 2.239 . 0 0 "[ . 1 . 2]" 1
385 1 24 LYS HD2 1 29 TYR H . . 3.840 3.177 3.176 3.178 . 0 0 "[ . 1 . 2]" 1
386 1 24 LYS HD2 1 30 TYR QE . . 3.790 3.425 3.423 3.427 . 0 0 "[ . 1 . 2]" 1
387 1 24 LYS HD3 1 29 TYR H . . 5.500 4.903 4.902 4.904 . 0 0 "[ . 1 . 2]" 1
388 1 24 LYS HD3 1 29 TYR HA . . 5.220 4.925 4.924 4.927 . 0 0 "[ . 1 . 2]" 1
389 1 24 LYS HD3 1 30 TYR QD . . 5.500 4.107 4.106 4.108 . 0 0 "[ . 1 . 2]" 1
390 1 24 LYS HD3 1 30 TYR QE . . 3.070 2.340 2.338 2.341 . 0 0 "[ . 1 . 2]" 1
391 1 24 LYS QE 1 29 TYR HA . . 5.500 3.519 3.518 3.521 . 0 0 "[ . 1 . 2]" 1
392 1 24 LYS QE 1 29 TYR QE . . 5.500 5.632 5.631 5.633 0.133 5 0 "[ . 1 . 2]" 1
393 1 24 LYS QE 1 30 TYR QE . . 3.200 3.019 3.017 3.022 . 0 0 "[ . 1 . 2]" 1
394 1 24 LYS QG 1 25 ASN H . . 3.840 3.831 3.830 3.832 . 0 0 "[ . 1 . 2]" 1
395 1 24 LYS QG 1 28 GLY HA2 . . 3.800 2.018 2.016 2.020 . 0 0 "[ . 1 . 2]" 1
396 1 24 LYS QG 1 29 TYR H . . 5.500 4.488 4.487 4.490 . 0 0 "[ . 1 . 2]" 1
397 1 25 ASN H 1 25 ASN HD21 . . 4.700 2.921 2.710 3.136 . 0 0 "[ . 1 . 2]" 1
398 1 25 ASN H 1 26 LYS H . . 2.780 2.443 2.442 2.444 . 0 0 "[ . 1 . 2]" 1
399 1 25 ASN H 1 26 LYS HB2 . . 4.880 4.880 4.877 4.882 0.002 12 0 "[ . 1 . 2]" 1
400 1 25 ASN H 1 26 LYS HG2 . . 5.500 3.462 3.460 3.465 . 0 0 "[ . 1 . 2]" 1
401 1 25 ASN HB2 1 26 LYS H . . 5.500 3.333 3.322 3.347 . 0 0 "[ . 1 . 2]" 1
402 1 25 ASN HB2 1 26 LYS HA . . 5.500 4.634 4.579 4.690 . 0 0 "[ . 1 . 2]" 1
403 1 25 ASN HB2 1 26 LYS HG2 . . 4.210 3.482 3.457 3.511 . 0 0 "[ . 1 . 2]" 1
404 1 25 ASN HB3 1 26 LYS H . . 5.500 4.082 4.043 4.121 . 0 0 "[ . 1 . 2]" 1
405 1 25 ASN HB3 1 26 LYS HA . . 5.500 4.546 4.494 4.599 . 0 0 "[ . 1 . 2]" 1
406 1 26 LYS H 1 26 LYS QD . . 4.150 3.410 3.357 3.492 . 0 0 "[ . 1 . 2]" 1
407 1 26 LYS H 1 26 LYS QE . . 5.340 4.253 3.609 4.933 . 0 0 "[ . 1 . 2]" 1
408 1 26 LYS H 1 26 LYS HG2 . . 5.500 2.174 2.172 2.177 . 0 0 "[ . 1 . 2]" 1
409 1 26 LYS H 1 26 LYS HG3 . . 5.500 3.651 3.650 3.652 . 0 0 "[ . 1 . 2]" 1
410 1 26 LYS H 1 27 HIS H . . 2.400 2.207 2.206 2.208 . 0 0 "[ . 1 . 2]" 1
411 1 26 LYS HA 1 26 LYS HB3 . . 2.400 2.375 2.374 2.376 . 0 0 "[ . 1 . 2]" 1
412 1 26 LYS HA 1 26 LYS QD . . 2.640 2.137 2.051 2.308 . 0 0 "[ . 1 . 2]" 1
413 1 26 LYS HA 1 26 LYS HE2 . . 5.500 4.519 3.991 4.989 . 0 0 "[ . 1 . 2]" 1
414 1 26 LYS HA 1 26 LYS HE3 . . 5.500 4.757 4.376 4.995 . 0 0 "[ . 1 . 2]" 1
415 1 26 LYS HB2 1 26 LYS QE . . 5.030 4.154 3.835 4.383 . 0 0 "[ . 1 . 2]" 1
416 1 26 LYS HB2 1 27 HIS H . . 2.970 2.850 2.849 2.851 . 0 0 "[ . 1 . 2]" 1
417 1 26 LYS HB2 1 27 HIS HD2 . . 5.500 5.520 5.519 5.522 0.022 6 0 "[ . 1 . 2]" 1
418 1 26 LYS HB2 1 27 HIS HE1 . . 3.370 3.136 3.135 3.137 . 0 0 "[ . 1 . 2]" 1
419 1 26 LYS HB2 1 28 GLY H . . 5.380 4.497 4.496 4.498 . 0 0 "[ . 1 . 2]" 1
420 1 26 LYS QE 1 26 LYS HG2 . . 3.570 2.539 2.152 3.226 . 0 0 "[ . 1 . 2]" 1
421 1 26 LYS HE2 1 26 LYS HG2 . . 4.120 2.952 2.206 4.021 . 0 0 "[ . 1 . 2]" 1
422 1 26 LYS HE3 1 26 LYS HG2 . . 4.120 3.122 2.248 4.120 . 0 0 "[ . 1 . 2]" 1
423 1 26 LYS HG2 1 27 HIS H . . 4.250 3.993 3.991 3.997 . 0 0 "[ . 1 . 2]" 1
424 1 27 HIS H 1 28 GLY H . . 2.400 1.988 1.987 1.989 . 0 0 "[ . 1 . 2]" 1
425 1 27 HIS HA 1 29 TYR QE . . 5.500 5.130 5.127 5.132 . 0 0 "[ . 1 . 2]" 1
426 1 27 HIS HA 1 34 ILE MG . . 4.990 4.824 4.823 4.825 . 0 0 "[ . 1 . 2]" 1
427 1 27 HIS HB2 1 28 GLY H . . 3.050 2.474 2.473 2.474 . 0 0 "[ . 1 . 2]" 1
428 1 27 HIS HB2 1 29 TYR H . . 3.670 2.802 2.801 2.803 . 0 0 "[ . 1 . 2]" 1
429 1 27 HIS HB2 1 29 TYR QD . . 3.700 3.367 3.366 3.368 . 0 0 "[ . 1 . 2]" 1
430 1 27 HIS HB2 1 29 TYR QE . . 5.500 5.320 5.319 5.321 . 0 0 "[ . 1 . 2]" 1
431 1 27 HIS HB3 1 28 GLY H . . 5.500 3.636 3.635 3.637 . 0 0 "[ . 1 . 2]" 1
432 1 27 HIS HB3 1 29 TYR QD . . 3.880 2.930 2.929 2.932 . 0 0 "[ . 1 . 2]" 1
433 1 27 HIS HB3 1 29 TYR QE . . 5.500 4.259 4.258 4.261 . 0 0 "[ . 1 . 2]" 1
434 1 28 GLY H 1 28 GLY HA2 . . 2.460 2.381 2.381 2.382 . 0 0 "[ . 1 . 2]" 1
435 1 28 GLY H 1 29 TYR H . . 2.400 2.173 2.172 2.174 . 0 0 "[ . 1 . 2]" 1
436 1 28 GLY H 1 29 TYR HB2 . . 4.490 4.331 4.330 4.332 . 0 0 "[ . 1 . 2]" 1
437 1 28 GLY H 1 29 TYR QD . . 4.330 3.734 3.733 3.735 . 0 0 "[ . 1 . 2]" 1
438 1 28 GLY HA3 1 29 TYR QD . . 3.500 3.459 3.457 3.460 . 0 0 "[ . 1 . 2]" 1
439 1 29 TYR H 1 29 TYR HB2 . . 3.470 2.547 2.546 2.548 . 0 0 "[ . 1 . 2]" 1
440 1 29 TYR H 1 29 TYR QD . . 3.000 2.871 2.870 2.872 . 0 0 "[ . 1 . 2]" 1
441 1 29 TYR H 1 34 ILE HG12 . . 5.500 4.353 4.352 4.354 . 0 0 "[ . 1 . 2]" 1
442 1 29 TYR HA 1 29 TYR QD . . 3.070 3.099 3.098 3.100 0.030 19 0 "[ . 1 . 2]" 1
443 1 29 TYR HA 1 29 TYR QE . . 4.810 4.606 4.605 4.606 . 0 0 "[ . 1 . 2]" 1
444 1 29 TYR HA 1 30 TYR QD . . 3.140 3.146 3.145 3.147 0.007 18 0 "[ . 1 . 2]" 1
445 1 29 TYR HA 1 30 TYR QE . . 3.590 3.424 3.423 3.425 . 0 0 "[ . 1 . 2]" 1
446 1 29 TYR HB2 1 34 ILE MD . . 5.500 3.447 3.424 3.480 . 0 0 "[ . 1 . 2]" 1
447 1 29 TYR HB3 1 30 TYR H . . 3.750 1.874 1.873 1.875 . 0 0 "[ . 1 . 2]" 1
448 1 29 TYR HB3 1 30 TYR QD . . 4.150 4.165 4.164 4.166 0.016 4 0 "[ . 1 . 2]" 1
449 1 29 TYR HB3 1 33 GLU HB2 . . 4.760 4.792 4.790 4.793 0.033 16 0 "[ . 1 . 2]" 1
450 1 29 TYR HB3 1 34 ILE MD . . 4.640 3.559 3.553 3.569 . 0 0 "[ . 1 . 2]" 1
451 1 29 TYR QD 1 30 TYR H . . 3.750 3.321 3.320 3.322 . 0 0 "[ . 1 . 2]" 1
452 1 29 TYR QD 1 31 PRO HG2 . . 3.430 3.412 3.411 3.413 . 0 0 "[ . 1 . 2]" 1
453 1 29 TYR QD 1 33 GLU HB2 . . 4.420 3.089 3.088 3.090 . 0 0 "[ . 1 . 2]" 1
454 1 29 TYR QD 1 33 GLU HG3 . . 5.300 5.260 5.260 5.261 . 0 0 "[ . 1 . 2]" 1
455 1 29 TYR QD 1 34 ILE MD . . 5.500 4.568 4.565 4.570 . 0 0 "[ . 1 . 2]" 1
456 1 29 TYR QD 1 34 ILE HG12 . . 5.480 3.609 3.608 3.610 . 0 0 "[ . 1 . 2]" 1
457 1 29 TYR QD 1 34 ILE HG13 . . 3.540 3.544 3.543 3.545 0.005 5 0 "[ . 1 . 2]" 1
458 1 29 TYR QD 1 34 ILE MG . . 3.470 3.476 3.475 3.477 0.007 18 0 "[ . 1 . 2]" 1
459 1 29 TYR QD 1 35 PRO HG3 . . 4.370 4.404 4.403 4.405 0.035 13 0 "[ . 1 . 2]" 1
460 1 29 TYR QE 1 31 PRO HD2 . . 5.500 5.556 5.556 5.558 0.058 4 0 "[ . 1 . 2]" 1
461 1 29 TYR QE 1 33 GLU HA . . 5.500 5.310 5.309 5.311 . 0 0 "[ . 1 . 2]" 1
462 1 29 TYR QE 1 33 GLU HB2 . . 5.500 3.680 3.679 3.681 . 0 0 "[ . 1 . 2]" 1
463 1 29 TYR QE 1 33 GLU HB3 . . 5.500 3.975 3.974 3.977 . 0 0 "[ . 1 . 2]" 1
464 1 29 TYR QE 1 34 ILE HA . . 5.320 3.681 3.679 3.682 . 0 0 "[ . 1 . 2]" 1
465 1 29 TYR QE 1 34 ILE HG12 . . 5.500 5.212 5.211 5.214 . 0 0 "[ . 1 . 2]" 1
466 1 29 TYR QE 1 34 ILE HG13 . . 5.500 5.257 5.256 5.258 . 0 0 "[ . 1 . 2]" 1
467 1 29 TYR QE 1 34 ILE MG . . 4.710 4.342 4.342 4.343 . 0 0 "[ . 1 . 2]" 1
468 1 29 TYR QE 1 35 PRO HG3 . . 5.500 2.941 2.940 2.942 . 0 0 "[ . 1 . 2]" 1
469 1 30 TYR H 1 30 TYR QD . . 2.770 2.711 2.710 2.713 . 0 0 "[ . 1 . 2]" 1
470 1 30 TYR H 1 31 PRO HG2 . . 3.420 3.410 3.409 3.410 . 0 0 "[ . 1 . 2]" 1
471 1 30 TYR H 1 31 PRO HG3 . . 4.270 4.143 4.143 4.144 . 0 0 "[ . 1 . 2]" 1
472 1 30 TYR HA 1 30 TYR QD . . 3.600 3.165 3.164 3.166 . 0 0 "[ . 1 . 2]" 1
473 1 30 TYR QD 1 31 PRO HD2 . . 3.340 2.350 2.349 2.351 . 0 0 "[ . 1 . 2]" 1
474 1 30 TYR QD 1 31 PRO HD3 . . 5.500 2.455 2.454 2.456 . 0 0 "[ . 1 . 2]" 1
475 1 30 TYR QD 1 31 PRO HG2 . . 5.500 4.311 4.309 4.311 . 0 0 "[ . 1 . 2]" 1
476 1 30 TYR QD 1 31 PRO HG3 . . 4.030 3.936 3.934 3.937 . 0 0 "[ . 1 . 2]" 1
477 1 30 TYR QE 1 31 PRO HD2 . . 4.590 4.555 4.554 4.556 . 0 0 "[ . 1 . 2]" 1
478 1 31 PRO HA 1 32 TRP HA . . 5.500 4.344 4.344 4.345 . 0 0 "[ . 1 . 2]" 1
479 1 31 PRO HA 1 32 TRP HB3 . . 4.640 4.484 4.483 4.484 . 0 0 "[ . 1 . 2]" 1
480 1 31 PRO HB2 1 32 TRP HA . . 5.500 4.405 4.404 4.406 . 0 0 "[ . 1 . 2]" 1
481 1 31 PRO HB2 1 32 TRP HE3 . . 3.400 2.923 2.922 2.925 . 0 0 "[ . 1 . 2]" 1
482 1 31 PRO HB2 1 33 GLU H . . 3.500 2.365 2.365 2.366 . 0 0 "[ . 1 . 2]" 1
483 1 31 PRO HB3 1 32 TRP HE3 . . 4.030 3.680 3.679 3.681 . 0 0 "[ . 1 . 2]" 1
484 1 31 PRO HD2 1 33 GLU H . . 5.270 4.345 4.344 4.345 . 0 0 "[ . 1 . 2]" 1
485 1 31 PRO HD2 1 34 ILE MD . . 5.500 4.858 4.818 4.885 . 0 0 "[ . 1 . 2]" 1
486 1 31 PRO HD2 1 34 ILE HG12 . . 5.500 4.972 4.971 4.974 . 0 0 "[ . 1 . 2]" 1
487 1 31 PRO HD2 1 34 ILE HG13 . . 5.500 4.516 4.514 4.517 . 0 0 "[ . 1 . 2]" 1
488 1 31 PRO HG2 1 32 TRP HE3 . . 5.140 5.202 5.202 5.204 0.064 12 0 "[ . 1 . 2]" 1
489 1 31 PRO HG2 1 33 GLU H . . 4.820 2.500 2.500 2.501 . 0 0 "[ . 1 . 2]" 1
490 1 31 PRO HG2 1 34 ILE H . . 5.500 5.141 5.140 5.143 . 0 0 "[ . 1 . 2]" 1
491 1 31 PRO HG3 1 32 TRP H . . 5.500 4.586 4.585 4.586 . 0 0 "[ . 1 . 2]" 1
492 1 31 PRO HG3 1 32 TRP HE3 . . 5.500 5.438 5.437 5.440 . 0 0 "[ . 1 . 2]" 1
493 1 32 TRP H 1 32 TRP HE3 . . 5.330 1.906 1.906 1.907 . 0 0 "[ . 1 . 2]" 1
494 1 32 TRP H 1 32 TRP HZ3 . . 4.160 4.043 4.042 4.044 . 0 0 "[ . 1 . 2]" 1
495 1 32 TRP H 1 33 GLU H . . 5.410 2.561 2.560 2.561 . 0 0 "[ . 1 . 2]" 1
496 1 32 TRP H 1 34 ILE HG13 . . 5.500 5.141 5.140 5.142 . 0 0 "[ . 1 . 2]" 1
497 1 32 TRP HA 1 32 TRP HD1 . . 4.340 4.296 4.295 4.297 . 0 0 "[ . 1 . 2]" 1
498 1 32 TRP HA 1 34 ILE H . . 4.690 3.469 3.468 3.470 . 0 0 "[ . 1 . 2]" 1
499 1 32 TRP HB2 1 33 GLU H . . 5.500 4.480 4.480 4.481 . 0 0 "[ . 1 . 2]" 1
500 1 32 TRP HB2 1 34 ILE H . . 5.330 4.706 4.705 4.706 . 0 0 "[ . 1 . 2]" 1
501 1 32 TRP HB3 1 32 TRP HD1 . . 3.820 3.777 3.776 3.778 . 0 0 "[ . 1 . 2]" 1
502 1 32 TRP HB3 1 33 GLU H . . 4.310 4.252 4.251 4.252 . 0 0 "[ . 1 . 2]" 1
503 1 32 TRP HD1 1 33 GLU HG2 . . 5.500 4.895 4.893 4.897 . 0 0 "[ . 1 . 2]" 1
504 1 32 TRP HE1 1 33 GLU HG2 . . 5.500 4.133 4.131 4.134 . 0 0 "[ . 1 . 2]" 1
505 1 32 TRP HE1 1 33 GLU HG3 . . 5.500 5.011 5.010 5.012 . 0 0 "[ . 1 . 2]" 1
506 1 32 TRP HZ2 1 33 GLU HG2 . . 5.500 4.155 4.153 4.156 . 0 0 "[ . 1 . 2]" 1
507 1 32 TRP HZ3 1 33 GLU HG2 . . 5.500 5.316 5.313 5.320 . 0 0 "[ . 1 . 2]" 1
508 1 33 GLU H 1 33 GLU HG2 . . 3.750 3.392 3.392 3.393 . 0 0 "[ . 1 . 2]" 1
509 1 33 GLU H 1 33 GLU HG3 . . 5.500 2.114 2.113 2.115 . 0 0 "[ . 1 . 2]" 1
510 1 33 GLU H 1 34 ILE H . . 3.280 3.283 3.282 3.284 0.004 3 0 "[ . 1 . 2]" 1
511 1 33 GLU H 1 34 ILE HG13 . . 4.540 3.545 3.545 3.547 . 0 0 "[ . 1 . 2]" 1
512 1 33 GLU HA 1 33 GLU HG2 . . 3.560 2.737 2.737 2.738 . 0 0 "[ . 1 . 2]" 1
513 1 33 GLU HA 1 34 ILE HG13 . . 4.700 4.617 4.616 4.618 . 0 0 "[ . 1 . 2]" 1
514 1 33 GLU HB2 1 34 ILE H . . 5.500 4.273 4.272 4.273 . 0 0 "[ . 1 . 2]" 1
515 1 33 GLU HB3 1 33 GLU HG2 . . 2.540 2.397 2.396 2.398 . 0 0 "[ . 1 . 2]" 1
516 1 33 GLU HB3 1 34 ILE H . . 5.500 4.480 4.480 4.481 . 0 0 "[ . 1 . 2]" 1
517 1 33 GLU HG2 1 34 ILE H . . 5.500 5.205 5.204 5.206 . 0 0 "[ . 1 . 2]" 1
518 1 33 GLU HG3 1 34 ILE HG13 . . 5.500 5.545 5.544 5.545 0.045 1 0 "[ . 1 . 2]" 1
519 1 34 ILE H 1 34 ILE HB . . 3.720 2.535 2.534 2.536 . 0 0 "[ . 1 . 2]" 1
520 1 34 ILE H 1 34 ILE MD . . 5.500 3.262 3.246 3.283 . 0 0 "[ . 1 . 2]" 1
521 1 34 ILE H 1 34 ILE HG12 . . 5.100 3.945 3.944 3.947 . 0 0 "[ . 1 . 2]" 1
522 1 34 ILE H 1 34 ILE HG13 . . 5.500 2.517 2.515 2.519 . 0 0 "[ . 1 . 2]" 1
523 1 34 ILE H 1 35 PRO QD . . 4.880 4.308 4.308 4.309 . 0 0 "[ . 1 . 2]" 1
524 1 34 ILE HA 1 34 ILE HG12 . . 3.420 2.847 2.846 2.849 . 0 0 "[ . 1 . 2]" 1
525 1 34 ILE HA 1 34 ILE HG13 . . 2.970 2.703 2.702 2.704 . 0 0 "[ . 1 . 2]" 1
526 1 34 ILE HB 1 34 ILE MD . . 2.400 2.272 2.244 2.288 . 0 0 "[ . 1 . 2]" 1
527 1 34 ILE HB 1 34 ILE HG13 . . 2.700 2.662 2.661 2.663 . 0 0 "[ . 1 . 2]" 1
528 1 34 ILE MD 1 34 ILE MG . . 2.810 2.314 2.302 2.337 . 0 0 "[ . 1 . 2]" 1
529 1 34 ILE HG12 1 34 ILE MG . . 3.050 2.187 2.186 2.187 . 0 0 "[ . 1 . 2]" 1
530 1 34 ILE HG12 1 35 PRO QD . . 5.000 3.572 3.571 3.573 . 0 0 "[ . 1 . 2]" 1
531 1 34 ILE MG 1 35 PRO QD . . 3.810 1.888 1.887 1.889 . 0 0 "[ . 1 . 2]" 1
532 1 34 ILE MG 1 36 ARG HA . . 5.400 4.392 4.239 4.761 . 0 0 "[ . 1 . 2]" 1
533 1 35 PRO HA 1 36 ARG H . . 2.700 2.634 2.629 2.637 . 0 0 "[ . 1 . 2]" 1
534 1 35 PRO HA 1 36 ARG QD . . 3.670 3.406 2.863 3.655 . 0 0 "[ . 1 . 2]" 1
535 1 35 PRO QB 1 36 ARG H . . 2.710 2.057 2.052 2.067 . 0 0 "[ . 1 . 2]" 1
536 1 35 PRO HB2 1 36 ARG H . . 3.530 2.081 2.076 2.092 . 0 0 "[ . 1 . 2]" 1
537 1 35 PRO HB3 1 36 ARG H . . 3.530 3.212 3.210 3.217 . 0 0 "[ . 1 . 2]" 1
538 1 35 PRO HG2 1 36 ARG H . . 3.980 3.966 3.962 3.977 . 0 0 "[ . 1 . 2]" 1
539 1 36 ARG H 1 36 ARG QB . . 3.510 2.849 2.488 3.286 . 0 0 "[ . 1 . 2]" 1
540 1 36 ARG H 1 36 ARG QG . . 2.720 2.408 2.173 2.679 . 0 0 "[ . 1 . 2]" 1
541 1 36 ARG HA 1 36 ARG QD . . 4.410 3.456 2.145 4.021 . 0 0 "[ . 1 . 2]" 1
542 1 36 ARG HA 1 36 ARG QG . . 3.480 3.100 2.384 3.432 . 0 0 "[ . 1 . 2]" 1
543 1 36 ARG HA 1 37 CYS H . . 3.480 2.424 2.351 2.651 . 0 0 "[ . 1 . 2]" 1
544 1 36 ARG QB 1 37 CYS H . . 2.580 2.378 1.993 2.537 . 0 0 "[ . 1 . 2]" 1
545 1 36 ARG QD 1 36 ARG HE . . 2.540 2.370 2.189 2.492 . 0 0 "[ . 1 . 2]" 1
546 1 37 CYS H 1 37 CYS QB . . 2.720 2.305 2.076 2.633 . 0 0 "[ . 1 . 2]" 1
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