NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
612977 |
2ncs   |
26034 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ncs
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 422
_Distance_constraint_stats_list.Viol_count 600
_Distance_constraint_stats_list.Viol_total 74.059
_Distance_constraint_stats_list.Viol_max 0.057
_Distance_constraint_stats_list.Viol_rms 0.0025
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0062
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.331 0.057 11 0 "[ . 1 . 2]"
1 7 TRP 0.048 0.005 2 0 "[ . 1 . 2]"
1 8 ALA 0.001 0.000 16 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 0.622 0.021 5 0 "[ . 1 . 2]"
1 11 TRP 0.345 0.021 5 0 "[ . 1 . 2]"
1 12 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 TRP 0.254 0.013 18 0 "[ . 1 . 2]"
1 14 PHE 0.075 0.012 5 0 "[ . 1 . 2]"
1 16 ILE 0.029 0.009 7 0 "[ . 1 . 2]"
1 17 THR 0.361 0.024 13 0 "[ . 1 . 2]"
1 18 ASN 0.005 0.005 13 0 "[ . 1 . 2]"
1 19 TRP 0.364 0.024 13 0 "[ . 1 . 2]"
1 20 LEU 0.277 0.015 4 0 "[ . 1 . 2]"
1 21 TRP 0.160 0.008 18 0 "[ . 1 . 2]"
1 22 TYR 0.725 0.014 8 0 "[ . 1 . 2]"
1 23 ILE 0.864 0.025 3 0 "[ . 1 . 2]"
1 24 LYS 0.280 0.008 17 0 "[ . 1 . 2]"
1 25 LEU 0.967 0.014 8 0 "[ . 1 . 2]"
1 26 PHE 0.753 0.025 3 0 "[ . 1 . 2]"
1 27 ILE 0.426 0.011 10 0 "[ . 1 . 2]"
1 28 MET 0.058 0.003 17 0 "[ . 1 . 2]"
1 29 ILE 0.043 0.003 9 0 "[ . 1 . 2]"
1 30 VAL 0.006 0.001 10 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LYS 0.003 0.001 10 0 "[ . 1 . 2]"
1 33 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LYS 0.001 0.001 19 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 LYS 0.029 0.023 3 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 LYS HA 1 1 LYS QB . . 2.310 2.279 2.176 2.310 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 2 LYS QD . . 4.000 3.468 2.387 3.998 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS HA 1 2 LYS QG . . 4.000 2.458 2.055 3.391 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS QB 1 3 LYS H . . 3.880 2.961 1.942 3.871 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS HB2 1 3 LYS H . . 4.430 3.745 2.441 4.415 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS HB3 1 3 LYS H . . 4.430 3.273 1.973 4.420 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS QG 1 3 LYS H . . 4.540 3.673 2.030 4.538 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS QG . . 3.790 2.866 2.041 3.782 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS HA 1 3 LYS HG2 . . 4.000 3.043 2.113 3.964 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS HA 1 3 LYS HG3 . . 4.000 3.229 2.087 3.999 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS QB 1 4 LYS H . . 4.390 2.558 2.014 4.046 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS QG 1 4 LYS H . . 3.930 3.511 2.123 3.927 . 0 0 "[ . 1 . 2]" 1
13 1 4 LYS H 1 4 LYS QB . . 3.650 2.690 2.048 3.385 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS H 1 4 LYS HG2 . . 4.000 3.070 2.087 3.925 . 0 0 "[ . 1 . 2]" 1
15 1 4 LYS H 1 4 LYS HG3 . . 4.000 3.178 2.222 3.866 . 0 0 "[ . 1 . 2]" 1
16 1 5 ASP H 1 6 LYS H . . 4.500 4.195 3.266 4.489 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASP QB 1 6 LYS H . . 4.000 3.036 2.096 3.853 . 0 0 "[ . 1 . 2]" 1
18 1 5 ASP QB 1 7 TRP HD1 . . 5.500 4.329 3.381 5.398 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASP QB 1 8 ALA H . . 4.000 2.516 2.006 3.986 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASP QB 1 8 ALA MB . . 4.500 2.449 1.726 3.824 . 0 0 "[ . 1 . 2]" 1
21 1 6 LYS H 1 6 LYS HB2 . . 4.000 3.367 2.616 3.623 . 0 0 "[ . 1 . 2]" 1
22 1 6 LYS H 1 6 LYS HB3 . . 4.000 2.563 2.349 2.752 . 0 0 "[ . 1 . 2]" 1
23 1 6 LYS H 1 6 LYS QD . . 4.250 3.978 3.779 4.234 . 0 0 "[ . 1 . 2]" 1
24 1 6 LYS H 1 6 LYS QG . . 4.250 2.584 1.961 4.036 . 0 0 "[ . 1 . 2]" 1
25 1 6 LYS H 1 7 TRP H . . 4.000 2.662 2.327 2.864 . 0 0 "[ . 1 . 2]" 1
26 1 6 LYS HA 1 6 LYS HB2 . . 2.960 2.461 2.388 2.521 . 0 0 "[ . 1 . 2]" 1
27 1 6 LYS HA 1 6 LYS QB . . 2.420 2.210 2.177 2.303 . 0 0 "[ . 1 . 2]" 1
28 1 6 LYS HA 1 6 LYS HB3 . . 2.960 2.564 2.381 3.017 0.057 11 0 "[ . 1 . 2]" 1
29 1 6 LYS HA 1 6 LYS QD . . 4.250 3.950 3.816 4.163 . 0 0 "[ . 1 . 2]" 1
30 1 6 LYS HA 1 6 LYS QG . . 3.500 3.154 2.512 3.386 . 0 0 "[ . 1 . 2]" 1
31 1 6 LYS QB 1 6 LYS QE . . 2.530 2.341 1.962 2.530 0.000 16 0 "[ . 1 . 2]" 1
32 1 6 LYS QB 1 6 LYS QG . . 2.200 2.023 2.021 2.027 . 0 0 "[ . 1 . 2]" 1
33 1 6 LYS QB 1 7 TRP H . . 4.170 3.193 2.420 3.502 . 0 0 "[ . 1 . 2]" 1
34 1 6 LYS HB2 1 6 LYS QG . . 2.550 2.419 2.131 2.524 . 0 0 "[ . 1 . 2]" 1
35 1 6 LYS HB3 1 6 LYS QG . . 2.550 2.229 2.132 2.518 . 0 0 "[ . 1 . 2]" 1
36 1 6 LYS QD 1 6 LYS QG . . 2.400 2.023 2.008 2.030 . 0 0 "[ . 1 . 2]" 1
37 1 6 LYS QD 1 7 TRP HD1 . . 4.250 3.861 3.502 4.251 0.001 16 0 "[ . 1 . 2]" 1
38 1 6 LYS QD 1 7 TRP HE1 . . 4.250 3.489 2.786 4.249 . 0 0 "[ . 1 . 2]" 1
39 1 6 LYS QD 1 7 TRP HE3 . . 4.590 3.368 3.252 3.447 . 0 0 "[ . 1 . 2]" 1
40 1 6 LYS QD 1 7 TRP HZ3 . . 4.000 3.951 3.721 4.005 0.005 2 0 "[ . 1 . 2]" 1
41 1 6 LYS QE 1 7 TRP HD1 . . 5.500 5.322 4.643 5.504 0.004 7 0 "[ . 1 . 2]" 1
42 1 6 LYS QE 1 7 TRP HE1 . . 4.500 4.297 3.631 4.501 0.001 18 0 "[ . 1 . 2]" 1
43 1 6 LYS QE 1 7 TRP HH2 . . 5.470 4.126 3.614 4.759 . 0 0 "[ . 1 . 2]" 1
44 1 6 LYS QE 1 7 TRP HZ2 . . 4.500 3.657 3.309 4.156 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS QE 1 7 TRP HZ3 . . 5.500 4.738 4.259 5.280 . 0 0 "[ . 1 . 2]" 1
46 1 7 TRP H 1 7 TRP HB2 . . 4.000 2.434 2.377 2.567 . 0 0 "[ . 1 . 2]" 1
47 1 7 TRP H 1 7 TRP HB3 . . 4.000 3.588 3.576 3.601 . 0 0 "[ . 1 . 2]" 1
48 1 7 TRP H 1 7 TRP HD1 . . 4.000 3.383 3.038 3.463 . 0 0 "[ . 1 . 2]" 1
49 1 7 TRP H 1 7 TRP HE3 . . 4.500 4.466 4.384 4.501 0.001 13 0 "[ . 1 . 2]" 1
50 1 7 TRP H 1 8 ALA H . . 4.000 2.669 2.495 2.883 . 0 0 "[ . 1 . 2]" 1
51 1 7 TRP HA 1 7 TRP HD1 . . 4.750 4.607 4.570 4.651 . 0 0 "[ . 1 . 2]" 1
52 1 7 TRP HA 1 7 TRP HE3 . . 4.000 2.059 1.998 2.343 . 0 0 "[ . 1 . 2]" 1
53 1 7 TRP HB3 1 7 TRP HE3 . . 3.750 3.065 2.908 3.098 . 0 0 "[ . 1 . 2]" 1
54 1 7 TRP HD1 1 8 ALA H . . 5.000 4.809 4.673 4.977 . 0 0 "[ . 1 . 2]" 1
55 1 7 TRP HE3 1 10 LEU HB2 . . 4.740 3.117 2.762 3.300 . 0 0 "[ . 1 . 2]" 1
56 1 7 TRP HE3 1 10 LEU HB3 . . 4.000 3.540 3.418 3.622 . 0 0 "[ . 1 . 2]" 1
57 1 7 TRP HE3 1 10 LEU MD1 . . 3.010 2.011 1.883 2.201 . 0 0 "[ . 1 . 2]" 1
58 1 7 TRP HE3 1 10 LEU MD2 . . 4.250 4.164 3.935 4.250 . 0 0 "[ . 1 . 2]" 1
59 1 7 TRP HH2 1 10 LEU MD1 . . 4.240 4.207 4.029 4.240 . 0 0 "[ . 1 . 2]" 1
60 1 7 TRP HZ3 1 10 LEU MD1 . . 2.970 2.269 2.026 2.362 . 0 0 "[ . 1 . 2]" 1
61 1 7 TRP HZ3 1 10 LEU MD2 . . 4.620 4.471 4.360 4.620 0.000 1 0 "[ . 1 . 2]" 1
62 1 8 ALA H 1 9 SER H . . 4.000 2.754 2.668 2.853 . 0 0 "[ . 1 . 2]" 1
63 1 8 ALA HA 1 11 TRP HD1 . . 4.000 2.700 2.539 2.864 . 0 0 "[ . 1 . 2]" 1
64 1 8 ALA MB 1 9 SER H . . 4.220 2.588 2.314 2.845 . 0 0 "[ . 1 . 2]" 1
65 1 8 ALA MB 1 11 TRP HD1 . . 4.000 3.619 3.474 3.720 . 0 0 "[ . 1 . 2]" 1
66 1 8 ALA MB 1 11 TRP HE1 . . 4.000 3.695 3.619 3.799 . 0 0 "[ . 1 . 2]" 1
67 1 8 ALA MB 1 11 TRP HZ2 . . 5.500 5.463 5.373 5.500 0.000 16 0 "[ . 1 . 2]" 1
68 1 8 ALA MB 1 12 ASN QD . . 4.870 4.409 3.878 4.868 . 0 0 "[ . 1 . 2]" 1
69 1 9 SER H 1 9 SER HB2 . . 4.000 2.440 2.076 3.605 . 0 0 "[ . 1 . 2]" 1
70 1 9 SER H 1 9 SER HB3 . . 4.000 3.199 2.489 3.598 . 0 0 "[ . 1 . 2]" 1
71 1 9 SER H 1 10 LEU H . . 4.000 2.522 2.391 2.616 . 0 0 "[ . 1 . 2]" 1
72 1 9 SER HA 1 12 ASN H . . 4.000 3.118 3.092 3.149 . 0 0 "[ . 1 . 2]" 1
73 1 9 SER HA 1 12 ASN QB . . 4.000 2.947 2.725 3.299 . 0 0 "[ . 1 . 2]" 1
74 1 9 SER HA 1 12 ASN QD . . 4.160 3.273 2.211 4.160 . 0 0 "[ . 1 . 2]" 1
75 1 9 SER HB2 1 10 LEU H . . 4.000 3.399 2.935 3.998 . 0 0 "[ . 1 . 2]" 1
76 1 9 SER HB3 1 10 LEU H . . 4.000 3.527 2.849 3.999 . 0 0 "[ . 1 . 2]" 1
77 1 10 LEU H 1 10 LEU HB2 . . 4.000 2.263 2.256 2.276 . 0 0 "[ . 1 . 2]" 1
78 1 10 LEU H 1 10 LEU HB3 . . 4.000 2.774 2.757 2.785 . 0 0 "[ . 1 . 2]" 1
79 1 10 LEU H 1 10 LEU MD1 . . 4.250 4.062 4.054 4.071 . 0 0 "[ . 1 . 2]" 1
80 1 10 LEU H 1 10 LEU MD2 . . 4.500 4.242 4.232 4.248 . 0 0 "[ . 1 . 2]" 1
81 1 10 LEU H 1 11 TRP H . . 4.000 2.718 2.676 2.740 . 0 0 "[ . 1 . 2]" 1
82 1 10 LEU HA 1 10 LEU MD1 . . 3.800 3.675 3.664 3.677 . 0 0 "[ . 1 . 2]" 1
83 1 10 LEU HA 1 10 LEU MD2 . . 3.680 3.064 3.059 3.080 . 0 0 "[ . 1 . 2]" 1
84 1 10 LEU HA 1 10 LEU HG . . 2.770 2.393 2.385 2.394 . 0 0 "[ . 1 . 2]" 1
85 1 10 LEU HA 1 11 TRP HE3 . . 5.000 4.988 4.959 4.991 . 0 0 "[ . 1 . 2]" 1
86 1 10 LEU HA 1 13 TRP HE3 . . 5.500 2.619 2.604 2.631 . 0 0 "[ . 1 . 2]" 1
87 1 10 LEU HB2 1 10 LEU MD1 . . 2.400 2.077 2.074 2.084 . 0 0 "[ . 1 . 2]" 1
88 1 10 LEU HB2 1 11 TRP H . . 4.000 3.848 3.845 3.862 . 0 0 "[ . 1 . 2]" 1
89 1 10 LEU HB2 1 11 TRP HE3 . . 5.140 4.977 4.951 4.982 . 0 0 "[ . 1 . 2]" 1
90 1 10 LEU HB2 1 11 TRP HH2 . . 5.280 5.277 5.234 5.282 0.002 14 0 "[ . 1 . 2]" 1
91 1 10 LEU HB2 1 11 TRP HZ3 . . 5.000 4.925 4.877 4.934 . 0 0 "[ . 1 . 2]" 1
92 1 10 LEU HB3 1 10 LEU MD1 . . 2.700 2.590 2.587 2.599 . 0 0 "[ . 1 . 2]" 1
93 1 10 LEU HB3 1 10 LEU MD2 . . 2.400 2.135 2.133 2.137 . 0 0 "[ . 1 . 2]" 1
94 1 10 LEU HB3 1 11 TRP H . . 4.000 2.877 2.873 2.904 . 0 0 "[ . 1 . 2]" 1
95 1 10 LEU HB3 1 11 TRP HE3 . . 4.000 3.267 3.241 3.272 . 0 0 "[ . 1 . 2]" 1
96 1 10 LEU MD1 1 11 TRP H . . 5.000 4.943 4.939 4.969 . 0 0 "[ . 1 . 2]" 1
97 1 10 LEU MD1 1 11 TRP HE3 . . 4.500 4.434 4.432 4.449 . 0 0 "[ . 1 . 2]" 1
98 1 10 LEU MD1 1 11 TRP HH2 . . 3.710 3.560 3.550 3.586 . 0 0 "[ . 1 . 2]" 1
99 1 10 LEU MD1 1 11 TRP HZ3 . . 3.160 3.177 3.175 3.181 0.021 5 0 "[ . 1 . 2]" 1
100 1 10 LEU MD1 1 13 TRP HE3 . . 4.000 4.011 4.009 4.013 0.013 18 0 "[ . 1 . 2]" 1
101 1 10 LEU MD1 1 13 TRP HZ3 . . 4.000 3.727 3.691 3.737 . 0 0 "[ . 1 . 2]" 1
102 1 10 LEU MD1 1 14 PHE HB2 . . 4.520 4.523 4.521 4.532 0.012 5 0 "[ . 1 . 2]" 1
103 1 10 LEU MD2 1 11 TRP H . . 4.000 3.575 3.567 3.596 . 0 0 "[ . 1 . 2]" 1
104 1 10 LEU MD2 1 11 TRP HE3 . . 4.000 2.208 2.199 2.212 . 0 0 "[ . 1 . 2]" 1
105 1 10 LEU MD2 1 11 TRP HH2 . . 4.250 3.808 3.779 3.818 . 0 0 "[ . 1 . 2]" 1
106 1 10 LEU MD2 1 11 TRP HZ2 . . 5.500 5.103 5.095 5.114 . 0 0 "[ . 1 . 2]" 1
107 1 10 LEU MD2 1 11 TRP HZ3 . . 4.000 2.220 2.183 2.225 . 0 0 "[ . 1 . 2]" 1
108 1 10 LEU MD2 1 13 TRP HE3 . . 4.000 3.317 3.273 3.343 . 0 0 "[ . 1 . 2]" 1
109 1 10 LEU MD2 1 13 TRP HZ3 . . 4.000 3.939 3.845 3.978 . 0 0 "[ . 1 . 2]" 1
110 1 11 TRP H 1 11 TRP HB2 . . 4.000 2.756 2.754 2.758 . 0 0 "[ . 1 . 2]" 1
111 1 11 TRP H 1 11 TRP HB3 . . 4.000 3.589 3.587 3.591 . 0 0 "[ . 1 . 2]" 1
112 1 11 TRP H 1 11 TRP HD1 . . 4.000 3.725 3.723 3.735 . 0 0 "[ . 1 . 2]" 1
113 1 11 TRP H 1 11 TRP HE3 . . 4.000 3.399 3.385 3.405 . 0 0 "[ . 1 . 2]" 1
114 1 11 TRP HA 1 11 TRP HD1 . . 5.000 4.875 4.873 4.877 . 0 0 "[ . 1 . 2]" 1
115 1 11 TRP HA 1 11 TRP HE3 . . 4.000 1.962 1.959 1.964 . 0 0 "[ . 1 . 2]" 1
116 1 11 TRP HB2 1 11 TRP HD1 . . 2.940 2.595 2.593 2.596 . 0 0 "[ . 1 . 2]" 1
117 1 11 TRP HB2 1 12 ASN H . . 4.000 2.836 2.819 2.841 . 0 0 "[ . 1 . 2]" 1
118 1 11 TRP HB2 1 12 ASN QD . . 3.930 2.681 2.434 3.124 . 0 0 "[ . 1 . 2]" 1
119 1 11 TRP HB3 1 11 TRP HE3 . . 4.000 3.298 3.296 3.303 . 0 0 "[ . 1 . 2]" 1
120 1 11 TRP HB3 1 12 ASN H . . 4.350 4.045 4.034 4.049 . 0 0 "[ . 1 . 2]" 1
121 1 11 TRP HD1 1 12 ASN QD . . 4.160 3.910 3.692 4.049 . 0 0 "[ . 1 . 2]" 1
122 1 12 ASN QB 1 13 TRP H . . 4.000 2.965 2.943 2.987 . 0 0 "[ . 1 . 2]" 1
123 1 13 TRP H 1 13 TRP HE3 . . 4.500 4.490 4.423 4.503 0.003 3 0 "[ . 1 . 2]" 1
124 1 13 TRP H 1 14 PHE H . . 4.620 2.520 2.320 2.558 . 0 0 "[ . 1 . 2]" 1
125 1 13 TRP HA 1 13 TRP HD1 . . 4.000 2.667 2.646 2.761 . 0 0 "[ . 1 . 2]" 1
126 1 13 TRP HA 1 13 TRP HE3 . . 5.360 5.085 5.019 5.101 . 0 0 "[ . 1 . 2]" 1
127 1 13 TRP QB 1 13 TRP HE3 . . 2.820 2.376 2.374 2.384 . 0 0 "[ . 1 . 2]" 1
128 1 13 TRP QB 1 14 PHE H . . 5.500 2.357 2.304 2.701 . 0 0 "[ . 1 . 2]" 1
129 1 13 TRP HD1 1 17 THR MG . . 5.000 4.263 3.153 4.614 . 0 0 "[ . 1 . 2]" 1
130 1 13 TRP HE3 1 14 PHE HA . . 4.250 4.203 3.975 4.251 0.001 7 0 "[ . 1 . 2]" 1
131 1 13 TRP HE3 1 14 PHE HB2 . . 4.000 3.515 3.393 3.610 . 0 0 "[ . 1 . 2]" 1
132 1 13 TRP HE3 1 14 PHE HB3 . . 4.750 4.744 4.679 4.752 0.002 8 0 "[ . 1 . 2]" 1
133 1 13 TRP HH2 1 17 THR MG . . 4.670 4.559 4.373 4.670 0.000 14 0 "[ . 1 . 2]" 1
134 1 13 TRP HZ2 1 17 THR MG . . 3.920 3.808 3.383 3.923 0.003 5 0 "[ . 1 . 2]" 1
135 1 14 PHE H 1 14 PHE HB2 . . 4.000 2.586 2.512 2.730 . 0 0 "[ . 1 . 2]" 1
136 1 14 PHE H 1 14 PHE HB3 . . 4.000 2.485 2.425 2.547 . 0 0 "[ . 1 . 2]" 1
137 1 14 PHE H 1 14 PHE QD . . 4.250 4.179 4.163 4.185 . 0 0 "[ . 1 . 2]" 1
138 1 14 PHE HA 1 14 PHE QD . . 4.000 2.617 2.151 3.000 . 0 0 "[ . 1 . 2]" 1
139 1 16 ILE H 1 16 ILE HB . . 4.000 2.646 2.502 3.645 . 0 0 "[ . 1 . 2]" 1
140 1 16 ILE H 1 16 ILE MD . . 4.640 3.488 2.811 3.772 . 0 0 "[ . 1 . 2]" 1
141 1 16 ILE H 1 16 ILE HG12 . . 4.000 3.504 2.539 3.896 . 0 0 "[ . 1 . 2]" 1
142 1 16 ILE H 1 16 ILE HG13 . . 4.000 2.246 1.983 2.465 . 0 0 "[ . 1 . 2]" 1
143 1 16 ILE H 1 16 ILE MG . . 4.420 3.651 2.479 3.798 . 0 0 "[ . 1 . 2]" 1
144 1 16 ILE HA 1 16 ILE MD . . 4.010 3.888 3.835 4.015 0.005 7 0 "[ . 1 . 2]" 1
145 1 16 ILE HA 1 16 ILE HG12 . . 4.000 2.806 2.595 3.988 . 0 0 "[ . 1 . 2]" 1
146 1 16 ILE HA 1 16 ILE QG . . 3.330 2.544 2.416 3.308 . 0 0 "[ . 1 . 2]" 1
147 1 16 ILE HA 1 16 ILE HG13 . . 4.000 2.967 2.545 3.533 . 0 0 "[ . 1 . 2]" 1
148 1 16 ILE HA 1 16 ILE MG . . 3.490 2.321 2.260 2.369 . 0 0 "[ . 1 . 2]" 1
149 1 16 ILE HA 1 19 TRP HD1 . . 4.000 3.055 2.996 3.125 . 0 0 "[ . 1 . 2]" 1
150 1 16 ILE HB 1 16 ILE MD . . 2.840 2.270 2.036 2.414 . 0 0 "[ . 1 . 2]" 1
151 1 16 ILE HB 1 16 ILE QG . . 2.520 2.431 2.365 2.529 0.009 7 0 "[ . 1 . 2]" 1
152 1 16 ILE QG 1 16 ILE MG . . 2.650 2.236 2.055 2.320 . 0 0 "[ . 1 . 2]" 1
153 1 17 THR H 1 17 THR MG . . 4.000 2.211 1.992 2.330 . 0 0 "[ . 1 . 2]" 1
154 1 17 THR HA 1 19 TRP HD1 . . 4.250 4.257 4.197 4.270 0.020 6 0 "[ . 1 . 2]" 1
155 1 17 THR HA 1 20 LEU MD1 . . 4.500 3.670 2.706 4.257 . 0 0 "[ . 1 . 2]" 1
156 1 17 THR HA 1 20 LEU QD . . 3.740 2.727 2.495 2.926 . 0 0 "[ . 1 . 2]" 1
157 1 17 THR HA 1 20 LEU MD2 . . 4.500 3.321 2.514 4.445 . 0 0 "[ . 1 . 2]" 1
158 1 17 THR MG 1 18 ASN H . . 4.000 3.330 2.391 4.005 0.005 13 0 "[ . 1 . 2]" 1
159 1 17 THR MG 1 19 TRP HD1 . . 5.500 5.460 5.364 5.524 0.024 13 0 "[ . 1 . 2]" 1
160 1 18 ASN QB 1 19 TRP H . . 5.500 2.304 2.209 2.421 . 0 0 "[ . 1 . 2]" 1
161 1 18 ASN QB 1 19 TRP HD1 . . 4.000 3.604 3.541 3.686 . 0 0 "[ . 1 . 2]" 1
162 1 19 TRP H 1 19 TRP HD1 . . 4.010 1.941 1.939 1.944 . 0 0 "[ . 1 . 2]" 1
163 1 19 TRP QB 1 19 TRP HE3 . . 3.650 2.377 2.375 2.379 . 0 0 "[ . 1 . 2]" 1
164 1 19 TRP HE3 1 23 ILE MD . . 3.010 2.710 2.671 2.781 . 0 0 "[ . 1 . 2]" 1
165 1 19 TRP HE3 1 23 ILE HG12 . . 5.500 5.058 5.025 5.161 . 0 0 "[ . 1 . 2]" 1
166 1 19 TRP HE3 1 23 ILE HG13 . . 5.500 5.157 5.093 5.269 . 0 0 "[ . 1 . 2]" 1
167 1 19 TRP HH2 1 20 LEU QD . . 5.440 4.776 4.536 4.949 . 0 0 "[ . 1 . 2]" 1
168 1 19 TRP HH2 1 23 ILE MD . . 4.250 3.910 3.803 4.049 . 0 0 "[ . 1 . 2]" 1
169 1 19 TRP HZ3 1 20 LEU QD . . 5.440 5.417 5.231 5.443 0.003 12 0 "[ . 1 . 2]" 1
170 1 19 TRP HZ3 1 23 ILE MD . . 4.000 2.988 2.947 3.077 . 0 0 "[ . 1 . 2]" 1
171 1 19 TRP HZ3 1 23 ILE HG13 . . 5.500 4.607 4.519 4.756 . 0 0 "[ . 1 . 2]" 1
172 1 20 LEU H 1 20 LEU QD . . 4.260 3.568 3.463 3.681 . 0 0 "[ . 1 . 2]" 1
173 1 20 LEU HA 1 20 LEU QD . . 3.980 2.168 1.965 2.404 . 0 0 "[ . 1 . 2]" 1
174 1 20 LEU HA 1 20 LEU HG . . 3.000 2.759 2.576 3.001 0.001 13 0 "[ . 1 . 2]" 1
175 1 20 LEU HA 1 23 ILE HB . . 2.700 2.713 2.708 2.715 0.015 4 0 "[ . 1 . 2]" 1
176 1 20 LEU HA 1 23 ILE MD . . 3.670 1.961 1.959 1.963 . 0 0 "[ . 1 . 2]" 1
177 1 20 LEU HA 1 23 ILE MG . . 4.140 4.058 4.052 4.065 . 0 0 "[ . 1 . 2]" 1
178 1 20 LEU QB 1 20 LEU QD . . 2.130 1.912 1.836 1.945 . 0 0 "[ . 1 . 2]" 1
179 1 20 LEU QD 1 23 ILE HB . . 3.980 2.661 2.158 3.443 . 0 0 "[ . 1 . 2]" 1
180 1 20 LEU QD 1 24 LYS QE . . 3.750 2.845 2.196 3.116 . 0 0 "[ . 1 . 2]" 1
181 1 20 LEU MD1 1 24 LYS HE2 . . 5.330 4.040 3.286 5.040 . 0 0 "[ . 1 . 2]" 1
182 1 20 LEU MD1 1 24 LYS HE3 . . 5.330 4.787 4.465 5.157 . 0 0 "[ . 1 . 2]" 1
183 1 20 LEU MD2 1 24 LYS HE2 . . 5.330 3.148 2.238 3.649 . 0 0 "[ . 1 . 2]" 1
184 1 20 LEU MD2 1 24 LYS HE3 . . 5.330 3.804 3.151 4.526 . 0 0 "[ . 1 . 2]" 1
185 1 21 TRP H 1 21 TRP HB2 . . 4.000 2.487 2.483 2.490 . 0 0 "[ . 1 . 2]" 1
186 1 21 TRP H 1 21 TRP HB3 . . 4.000 2.573 2.569 2.577 . 0 0 "[ . 1 . 2]" 1
187 1 21 TRP HA 1 21 TRP HD1 . . 4.000 3.452 3.450 3.454 . 0 0 "[ . 1 . 2]" 1
188 1 21 TRP HA 1 21 TRP HE3 . . 4.250 4.206 4.196 4.212 . 0 0 "[ . 1 . 2]" 1
189 1 21 TRP QB 1 21 TRP HE3 . . 3.650 2.674 2.672 2.675 . 0 0 "[ . 1 . 2]" 1
190 1 21 TRP HE3 1 22 TYR H . . 4.000 2.892 2.867 2.927 . 0 0 "[ . 1 . 2]" 1
191 1 21 TRP HE3 1 22 TYR HA . . 4.000 2.177 2.156 2.192 . 0 0 "[ . 1 . 2]" 1
192 1 21 TRP HE3 1 22 TYR QD . . 4.000 3.563 3.072 3.781 . 0 0 "[ . 1 . 2]" 1
193 1 21 TRP HE3 1 25 LEU MD1 . . 5.500 5.502 5.500 5.504 0.004 4 0 "[ . 1 . 2]" 1
194 1 21 TRP HE3 1 25 LEU MD2 . . 4.000 3.604 3.583 3.619 . 0 0 "[ . 1 . 2]" 1
195 1 21 TRP HH2 1 25 LEU MD1 . . 4.000 3.510 3.490 3.529 . 0 0 "[ . 1 . 2]" 1
196 1 21 TRP HH2 1 25 LEU MD2 . . 4.000 3.055 2.981 3.099 . 0 0 "[ . 1 . 2]" 1
197 1 21 TRP HH2 1 25 LEU HG . . 4.000 2.858 2.844 2.883 . 0 0 "[ . 1 . 2]" 1
198 1 21 TRP HZ2 1 25 LEU MD1 . . 4.540 4.467 4.418 4.534 . 0 0 "[ . 1 . 2]" 1
199 1 21 TRP HZ2 1 25 LEU MD2 . . 3.200 3.206 3.204 3.208 0.008 18 0 "[ . 1 . 2]" 1
200 1 21 TRP HZ3 1 22 TYR HA . . 4.000 3.071 3.054 3.095 . 0 0 "[ . 1 . 2]" 1
201 1 21 TRP HZ3 1 22 TYR QD . . 4.000 3.322 2.512 3.679 . 0 0 "[ . 1 . 2]" 1
202 1 21 TRP HZ3 1 22 TYR QE . . 4.000 3.961 3.928 4.002 0.002 13 0 "[ . 1 . 2]" 1
203 1 21 TRP HZ3 1 25 LEU MD1 . . 4.250 4.179 4.152 4.194 . 0 0 "[ . 1 . 2]" 1
204 1 21 TRP HZ3 1 25 LEU MD2 . . 3.810 3.360 3.300 3.399 . 0 0 "[ . 1 . 2]" 1
205 1 22 TYR H 1 22 TYR HB2 . . 4.000 2.193 2.102 2.399 . 0 0 "[ . 1 . 2]" 1
206 1 22 TYR H 1 22 TYR HB3 . . 4.000 2.992 2.687 3.128 . 0 0 "[ . 1 . 2]" 1
207 1 22 TYR H 1 22 TYR QD . . 4.250 4.025 3.972 4.132 . 0 0 "[ . 1 . 2]" 1
208 1 22 TYR HA 1 22 TYR QD . . 3.970 2.175 1.990 2.256 . 0 0 "[ . 1 . 2]" 1
209 1 22 TYR HA 1 22 TYR QE . . 4.250 4.201 4.184 4.240 . 0 0 "[ . 1 . 2]" 1
210 1 22 TYR HA 1 25 LEU H . . 4.000 3.386 3.377 3.392 . 0 0 "[ . 1 . 2]" 1
211 1 22 TYR HA 1 25 LEU QB . . 2.550 2.556 2.552 2.559 0.009 1 0 "[ . 1 . 2]" 1
212 1 22 TYR HA 1 25 LEU MD1 . . 4.990 5.000 4.996 5.004 0.014 8 0 "[ . 1 . 2]" 1
213 1 22 TYR HA 1 25 LEU MD2 . . 4.000 3.298 3.277 3.329 . 0 0 "[ . 1 . 2]" 1
214 1 22 TYR QB 1 23 ILE H . . 3.930 2.690 2.621 2.723 . 0 0 "[ . 1 . 2]" 1
215 1 22 TYR QD 1 23 ILE MD . . 4.750 4.315 3.615 4.617 . 0 0 "[ . 1 . 2]" 1
216 1 22 TYR QD 1 25 LEU QB . . 4.000 2.585 2.456 2.879 . 0 0 "[ . 1 . 2]" 1
217 1 22 TYR QD 1 25 LEU MD1 . . 4.750 4.754 4.751 4.757 0.007 1 0 "[ . 1 . 2]" 1
218 1 22 TYR QD 1 25 LEU MD2 . . 4.250 4.224 4.138 4.261 0.011 9 0 "[ . 1 . 2]" 1
219 1 22 TYR QD 1 25 LEU HG . . 5.500 3.845 3.560 3.972 . 0 0 "[ . 1 . 2]" 1
220 1 22 TYR QE 1 25 LEU MD1 . . 4.750 4.756 4.755 4.758 0.008 9 0 "[ . 1 . 2]" 1
221 1 22 TYR QE 1 25 LEU MD2 . . 5.330 5.316 5.302 5.341 0.011 4 0 "[ . 1 . 2]" 1
222 1 23 ILE H 1 23 ILE HB . . 4.000 2.348 2.346 2.350 . 0 0 "[ . 1 . 2]" 1
223 1 23 ILE H 1 23 ILE MD . . 4.000 1.877 1.876 1.879 . 0 0 "[ . 1 . 2]" 1
224 1 23 ILE H 1 23 ILE HG12 . . 4.000 3.879 3.876 3.881 . 0 0 "[ . 1 . 2]" 1
225 1 23 ILE H 1 23 ILE HG13 . . 4.180 3.615 3.609 3.622 . 0 0 "[ . 1 . 2]" 1
226 1 23 ILE H 1 23 ILE MG . . 4.000 3.713 3.712 3.715 . 0 0 "[ . 1 . 2]" 1
227 1 23 ILE H 1 24 LYS H . . 4.000 2.926 2.919 2.932 . 0 0 "[ . 1 . 2]" 1
228 1 23 ILE HA 1 23 ILE MD . . 3.920 2.691 2.681 2.701 . 0 0 "[ . 1 . 2]" 1
229 1 23 ILE HA 1 23 ILE HG12 . . 3.660 3.575 3.573 3.577 . 0 0 "[ . 1 . 2]" 1
230 1 23 ILE HA 1 23 ILE MG . . 3.530 2.558 2.544 2.567 . 0 0 "[ . 1 . 2]" 1
231 1 23 ILE HA 1 26 PHE H . . 4.000 3.210 3.205 3.219 . 0 0 "[ . 1 . 2]" 1
232 1 23 ILE HA 1 26 PHE HB2 . . 4.750 3.396 3.382 3.418 . 0 0 "[ . 1 . 2]" 1
233 1 23 ILE HA 1 26 PHE HB3 . . 4.330 2.598 2.585 2.610 . 0 0 "[ . 1 . 2]" 1
234 1 23 ILE HA 1 26 PHE QD . . 4.000 3.672 3.661 3.686 . 0 0 "[ . 1 . 2]" 1
235 1 23 ILE HA 1 27 ILE H . . 4.750 4.424 4.408 4.445 . 0 0 "[ . 1 . 2]" 1
236 1 23 ILE HB 1 23 ILE MD . . 2.550 2.280 2.277 2.285 . 0 0 "[ . 1 . 2]" 1
237 1 23 ILE HB 1 23 ILE HG12 . . 2.550 2.509 2.506 2.511 . 0 0 "[ . 1 . 2]" 1
238 1 23 ILE HB 1 24 LYS H . . 4.000 2.515 2.507 2.530 . 0 0 "[ . 1 . 2]" 1
239 1 23 ILE MD 1 26 PHE HB3 . . 4.750 4.757 4.756 4.760 0.010 4 0 "[ . 1 . 2]" 1
240 1 23 ILE MD 1 26 PHE QD . . 5.000 5.022 5.019 5.025 0.025 3 0 "[ . 1 . 2]" 1
241 1 23 ILE HG12 1 23 ILE MG . . 2.400 2.230 2.198 2.247 . 0 0 "[ . 1 . 2]" 1
242 1 23 ILE HG13 1 23 ILE MG . . 2.550 2.502 2.492 2.513 . 0 0 "[ . 1 . 2]" 1
243 1 23 ILE HG13 1 26 PHE HB3 . . 5.120 4.235 4.226 4.247 . 0 0 "[ . 1 . 2]" 1
244 1 23 ILE MG 1 24 LYS HA . . 4.000 2.928 2.897 2.996 . 0 0 "[ . 1 . 2]" 1
245 1 23 ILE MG 1 24 LYS QB . . 4.000 3.973 3.845 4.002 0.002 11 0 "[ . 1 . 2]" 1
246 1 23 ILE MG 1 26 PHE HB3 . . 4.000 3.502 3.469 3.526 . 0 0 "[ . 1 . 2]" 1
247 1 23 ILE MG 1 26 PHE QD . . 4.000 3.649 3.632 3.663 . 0 0 "[ . 1 . 2]" 1
248 1 23 ILE MG 1 27 ILE H . . 5.500 3.962 3.921 3.991 . 0 0 "[ . 1 . 2]" 1
249 1 23 ILE MG 1 27 ILE HA . . 5.480 5.153 5.127 5.179 . 0 0 "[ . 1 . 2]" 1
250 1 24 LYS H 1 24 LYS QD . . 4.250 3.364 2.049 4.244 . 0 0 "[ . 1 . 2]" 1
251 1 24 LYS H 1 24 LYS HG2 . . 4.500 4.144 4.094 4.334 . 0 0 "[ . 1 . 2]" 1
252 1 24 LYS H 1 24 LYS QG . . 3.890 3.297 2.873 3.839 . 0 0 "[ . 1 . 2]" 1
253 1 24 LYS H 1 24 LYS HG3 . . 4.500 3.542 2.934 4.285 . 0 0 "[ . 1 . 2]" 1
254 1 24 LYS H 1 25 LEU H . . 4.000 2.750 2.740 2.757 . 0 0 "[ . 1 . 2]" 1
255 1 24 LYS H 1 25 LEU QB . . 5.220 4.532 4.518 4.539 . 0 0 "[ . 1 . 2]" 1
256 1 24 LYS H 1 27 ILE HG13 . . 4.750 4.689 4.670 4.701 . 0 0 "[ . 1 . 2]" 1
257 1 24 LYS HA 1 24 LYS QB . . 2.550 2.519 2.507 2.539 . 0 0 "[ . 1 . 2]" 1
258 1 24 LYS HA 1 24 LYS QD . . 4.440 3.163 2.035 4.026 . 0 0 "[ . 1 . 2]" 1
259 1 24 LYS HA 1 24 LYS QG . . 2.640 2.313 2.249 2.449 . 0 0 "[ . 1 . 2]" 1
260 1 24 LYS HA 1 27 ILE H . . 4.000 3.577 3.551 3.591 . 0 0 "[ . 1 . 2]" 1
261 1 24 LYS HA 1 27 ILE HB . . 4.000 3.418 3.372 3.436 . 0 0 "[ . 1 . 2]" 1
262 1 24 LYS HA 1 27 ILE MD . . 3.450 2.206 2.016 2.355 . 0 0 "[ . 1 . 2]" 1
263 1 24 LYS HA 1 27 ILE HG12 . . 4.390 4.396 4.395 4.397 0.007 11 0 "[ . 1 . 2]" 1
264 1 24 LYS HA 1 27 ILE HG13 . . 3.100 2.980 2.956 2.992 . 0 0 "[ . 1 . 2]" 1
265 1 24 LYS HA 1 27 ILE MG . . 4.500 4.499 4.466 4.504 0.004 12 0 "[ . 1 . 2]" 1
266 1 24 LYS QB 1 24 LYS QE . . 2.680 2.428 2.036 2.680 . 0 0 "[ . 1 . 2]" 1
267 1 24 LYS QB 1 24 LYS HG2 . . 2.400 2.225 2.160 2.303 . 0 0 "[ . 1 . 2]" 1
268 1 24 LYS QB 1 24 LYS HG3 . . 2.400 2.381 2.328 2.401 0.001 20 0 "[ . 1 . 2]" 1
269 1 24 LYS QB 1 25 LEU H . . 4.000 2.865 2.847 2.880 . 0 0 "[ . 1 . 2]" 1
270 1 24 LYS QB 1 27 ILE H . . 5.000 4.983 4.965 5.002 0.002 12 0 "[ . 1 . 2]" 1
271 1 24 LYS QB 1 27 ILE HG13 . . 5.000 5.006 5.004 5.008 0.008 17 0 "[ . 1 . 2]" 1
272 1 24 LYS QD 1 24 LYS QE . . 2.310 2.057 2.011 2.090 . 0 0 "[ . 1 . 2]" 1
273 1 24 LYS QE 1 24 LYS QG . . 2.490 2.177 2.008 2.429 . 0 0 "[ . 1 . 2]" 1
274 1 24 LYS QE 1 27 ILE MD . . 5.150 4.638 4.033 4.902 . 0 0 "[ . 1 . 2]" 1
275 1 24 LYS QG 1 27 ILE MD . . 4.640 3.028 2.923 3.188 . 0 0 "[ . 1 . 2]" 1
276 1 25 LEU H 1 25 LEU MD1 . . 4.250 4.059 4.053 4.070 . 0 0 "[ . 1 . 2]" 1
277 1 25 LEU H 1 25 LEU MD2 . . 4.000 2.356 2.337 2.378 . 0 0 "[ . 1 . 2]" 1
278 1 25 LEU H 1 25 LEU HG . . 4.250 4.088 4.076 4.099 . 0 0 "[ . 1 . 2]" 1
279 1 25 LEU H 1 26 PHE H . . 4.000 2.424 2.414 2.436 . 0 0 "[ . 1 . 2]" 1
280 1 25 LEU H 1 27 ILE HG13 . . 5.000 4.877 4.866 4.892 . 0 0 "[ . 1 . 2]" 1
281 1 25 LEU HA 1 25 LEU QB . . 2.550 2.491 2.489 2.494 . 0 0 "[ . 1 . 2]" 1
282 1 25 LEU HA 1 25 LEU MD1 . . 3.510 2.048 2.016 2.091 . 0 0 "[ . 1 . 2]" 1
283 1 25 LEU HA 1 25 LEU MD2 . . 4.000 2.404 2.388 2.421 . 0 0 "[ . 1 . 2]" 1
284 1 25 LEU HA 1 25 LEU HG . . 3.770 3.676 3.673 3.679 . 0 0 "[ . 1 . 2]" 1
285 1 25 LEU HA 1 28 MET HB2 . . 4.000 3.419 3.411 3.440 . 0 0 "[ . 1 . 2]" 1
286 1 25 LEU HA 1 28 MET HB3 . . 5.290 5.037 5.024 5.052 . 0 0 "[ . 1 . 2]" 1
287 1 25 LEU HA 1 28 MET ME . . 2.790 2.600 2.384 2.769 . 0 0 "[ . 1 . 2]" 1
288 1 25 LEU HA 1 28 MET HG2 . . 5.000 4.954 4.937 4.980 . 0 0 "[ . 1 . 2]" 1
289 1 25 LEU HA 1 28 MET HG3 . . 4.000 3.219 3.200 3.248 . 0 0 "[ . 1 . 2]" 1
290 1 25 LEU QB 1 25 LEU MD1 . . 2.400 2.243 2.217 2.264 . 0 0 "[ . 1 . 2]" 1
291 1 25 LEU QB 1 25 LEU MD2 . . 2.400 2.273 2.268 2.278 . 0 0 "[ . 1 . 2]" 1
292 1 25 LEU QB 1 26 PHE H . . 4.800 2.873 2.855 2.903 . 0 0 "[ . 1 . 2]" 1
293 1 25 LEU MD1 1 28 MET HB2 . . 4.000 3.584 3.563 3.606 . 0 0 "[ . 1 . 2]" 1
294 1 25 LEU MD1 1 28 MET HB3 . . 4.750 4.752 4.751 4.753 0.003 17 0 "[ . 1 . 2]" 1
295 1 25 LEU MD1 1 28 MET ME . . 2.400 2.124 2.033 2.240 . 0 0 "[ . 1 . 2]" 1
296 1 25 LEU MD1 1 28 MET HG2 . . 5.500 5.350 5.330 5.369 . 0 0 "[ . 1 . 2]" 1
297 1 25 LEU MD1 1 28 MET HG3 . . 4.000 4.000 3.999 4.001 0.001 2 0 "[ . 1 . 2]" 1
298 1 25 LEU MD1 1 29 ILE MD . . 2.700 2.702 2.700 2.703 0.003 9 0 "[ . 1 . 2]" 1
299 1 25 LEU MD2 1 26 PHE H . . 4.390 4.234 4.226 4.243 . 0 0 "[ . 1 . 2]" 1
300 1 25 LEU MD2 1 28 MET ME . . 2.850 2.850 2.848 2.851 0.001 20 0 "[ . 1 . 2]" 1
301 1 25 LEU HG 1 26 PHE H . . 5.500 5.321 5.304 5.350 . 0 0 "[ . 1 . 2]" 1
302 1 25 LEU HG 1 28 MET ME . . 5.500 4.620 4.546 4.703 . 0 0 "[ . 1 . 2]" 1
303 1 25 LEU HG 1 29 ILE MD . . 4.250 3.996 3.929 4.063 . 0 0 "[ . 1 . 2]" 1
304 1 26 PHE H 1 26 PHE HB2 . . 3.510 2.746 2.735 2.762 . 0 0 "[ . 1 . 2]" 1
305 1 26 PHE H 1 26 PHE HB3 . . 4.000 2.359 2.355 2.364 . 0 0 "[ . 1 . 2]" 1
306 1 26 PHE H 1 26 PHE QD . . 4.250 4.171 4.169 4.173 . 0 0 "[ . 1 . 2]" 1
307 1 26 PHE H 1 27 ILE H . . 4.000 2.519 2.494 2.533 . 0 0 "[ . 1 . 2]" 1
308 1 26 PHE H 1 27 ILE HG13 . . 4.000 3.866 3.835 3.886 . 0 0 "[ . 1 . 2]" 1
309 1 26 PHE HA 1 26 PHE QD . . 3.600 2.220 2.214 2.228 . 0 0 "[ . 1 . 2]" 1
310 1 26 PHE HA 1 27 ILE HG13 . . 5.390 5.251 5.236 5.271 . 0 0 "[ . 1 . 2]" 1
311 1 26 PHE HA 1 29 ILE MD . . 3.840 2.298 2.165 2.593 . 0 0 "[ . 1 . 2]" 1
312 1 26 PHE HA 1 29 ILE MG . . 4.250 4.068 4.030 4.133 . 0 0 "[ . 1 . 2]" 1
313 1 26 PHE HA 1 30 VAL QG . . 4.470 4.288 4.263 4.358 . 0 0 "[ . 1 . 2]" 1
314 1 26 PHE HB2 1 27 ILE H . . 4.250 4.087 4.081 4.093 . 0 0 "[ . 1 . 2]" 1
315 1 26 PHE HB3 1 27 ILE H . . 4.000 2.850 2.838 2.865 . 0 0 "[ . 1 . 2]" 1
316 1 26 PHE HB3 1 27 ILE MD . . 5.470 4.859 4.836 4.893 . 0 0 "[ . 1 . 2]" 1
317 1 26 PHE HB3 1 27 ILE HG12 . . 5.480 4.624 4.606 4.638 . 0 0 "[ . 1 . 2]" 1
318 1 26 PHE QD 1 27 ILE HA . . 4.500 4.364 4.352 4.376 . 0 0 "[ . 1 . 2]" 1
319 1 26 PHE QD 1 27 ILE HG12 . . 4.810 4.525 4.498 4.539 . 0 0 "[ . 1 . 2]" 1
320 1 26 PHE QD 1 27 ILE HG13 . . 4.230 4.230 4.211 4.235 0.005 17 0 "[ . 1 . 2]" 1
321 1 26 PHE QD 1 27 ILE MG . . 5.500 5.506 5.503 5.511 0.011 10 0 "[ . 1 . 2]" 1
322 1 26 PHE QD 1 29 ILE HB . . 4.000 3.079 3.004 3.163 . 0 0 "[ . 1 . 2]" 1
323 1 26 PHE QD 1 29 ILE MD . . 3.820 3.561 3.459 3.762 . 0 0 "[ . 1 . 2]" 1
324 1 26 PHE QD 1 29 ILE MG . . 4.000 3.773 3.695 3.860 . 0 0 "[ . 1 . 2]" 1
325 1 26 PHE QD 1 30 VAL HA . . 5.500 4.422 4.237 4.575 . 0 0 "[ . 1 . 2]" 1
326 1 26 PHE QD 1 30 VAL HB . . 4.930 3.043 2.980 3.082 . 0 0 "[ . 1 . 2]" 1
327 1 26 PHE QD 1 30 VAL QG . . 3.930 3.595 3.573 3.619 . 0 0 "[ . 1 . 2]" 1
328 1 27 ILE H 1 27 ILE HB . . 3.470 2.593 2.585 2.596 . 0 0 "[ . 1 . 2]" 1
329 1 27 ILE H 1 27 ILE MD . . 3.690 3.473 3.455 3.508 . 0 0 "[ . 1 . 2]" 1
330 1 27 ILE H 1 27 ILE HG12 . . 4.780 3.316 3.302 3.327 . 0 0 "[ . 1 . 2]" 1
331 1 27 ILE H 1 27 ILE HG13 . . 4.000 1.981 1.973 1.999 . 0 0 "[ . 1 . 2]" 1
332 1 27 ILE H 1 27 ILE MG . . 3.850 3.765 3.764 3.766 . 0 0 "[ . 1 . 2]" 1
333 1 27 ILE H 1 28 MET H . . 4.000 2.632 2.620 2.642 . 0 0 "[ . 1 . 2]" 1
334 1 27 ILE HA 1 27 ILE MD . . 3.940 3.869 3.860 3.872 . 0 0 "[ . 1 . 2]" 1
335 1 27 ILE HA 1 27 ILE HG12 . . 3.160 2.611 2.592 2.620 . 0 0 "[ . 1 . 2]" 1
336 1 27 ILE HA 1 27 ILE HG13 . . 3.620 3.005 2.999 3.017 . 0 0 "[ . 1 . 2]" 1
337 1 27 ILE HA 1 27 ILE MG . . 3.360 2.333 2.264 2.375 . 0 0 "[ . 1 . 2]" 1
338 1 27 ILE HA 1 30 VAL H . . 4.250 4.131 4.028 4.205 . 0 0 "[ . 1 . 2]" 1
339 1 27 ILE HA 1 30 VAL HB . . 4.170 4.099 3.904 4.171 0.001 2 0 "[ . 1 . 2]" 1
340 1 27 ILE HA 1 30 VAL MG1 . . 4.690 2.237 2.040 2.337 . 0 0 "[ . 1 . 2]" 1
341 1 27 ILE HA 1 30 VAL QG . . 3.750 2.232 2.037 2.330 . 0 0 "[ . 1 . 2]" 1
342 1 27 ILE HA 1 30 VAL MG2 . . 4.690 4.591 4.467 4.654 . 0 0 "[ . 1 . 2]" 1
343 1 27 ILE HB 1 28 MET H . . 4.000 2.862 2.830 2.891 . 0 0 "[ . 1 . 2]" 1
344 1 27 ILE MD 1 30 VAL QG . . 5.440 4.937 4.880 4.991 . 0 0 "[ . 1 . 2]" 1
345 1 27 ILE HG13 1 28 MET H . . 4.250 4.200 4.185 4.221 . 0 0 "[ . 1 . 2]" 1
346 1 27 ILE MG 1 28 MET H . . 4.610 3.707 3.677 3.751 . 0 0 "[ . 1 . 2]" 1
347 1 27 ILE MG 1 28 MET HA . . 3.880 3.660 3.610 3.794 . 0 0 "[ . 1 . 2]" 1
348 1 27 ILE MG 1 28 MET HG2 . . 4.000 3.750 3.673 3.801 . 0 0 "[ . 1 . 2]" 1
349 1 27 ILE MG 1 28 MET HG3 . . 4.750 4.277 4.242 4.313 . 0 0 "[ . 1 . 2]" 1
350 1 28 MET H 1 28 MET HB2 . . 4.000 2.516 2.487 2.534 . 0 0 "[ . 1 . 2]" 1
351 1 28 MET H 1 28 MET HB3 . . 4.000 3.633 3.629 3.636 . 0 0 "[ . 1 . 2]" 1
352 1 28 MET H 1 28 MET HG2 . . 4.000 3.215 3.173 3.256 . 0 0 "[ . 1 . 2]" 1
353 1 28 MET H 1 28 MET HG3 . . 4.000 2.498 2.456 2.552 . 0 0 "[ . 1 . 2]" 1
354 1 28 MET H 1 29 ILE H . . 4.000 2.494 2.461 2.524 . 0 0 "[ . 1 . 2]" 1
355 1 28 MET H 1 29 ILE HA . . 5.500 5.100 5.082 5.120 . 0 0 "[ . 1 . 2]" 1
356 1 28 MET HA 1 28 MET HB3 . . 2.550 2.445 2.436 2.460 . 0 0 "[ . 1 . 2]" 1
357 1 28 MET HA 1 28 MET HG2 . . 4.000 2.456 2.427 2.478 . 0 0 "[ . 1 . 2]" 1
358 1 28 MET HA 1 28 MET HG3 . . 4.000 3.396 3.378 3.420 . 0 0 "[ . 1 . 2]" 1
359 1 28 MET HB2 1 28 MET ME . . 2.550 2.412 2.193 2.551 0.001 12 0 "[ . 1 . 2]" 1
360 1 28 MET HB2 1 28 MET HG3 . . 2.400 2.309 2.300 2.317 . 0 0 "[ . 1 . 2]" 1
361 1 28 MET HB2 1 29 ILE H . . 4.000 2.315 2.269 2.374 . 0 0 "[ . 1 . 2]" 1
362 1 28 MET HB2 1 29 ILE HG13 . . 4.000 3.137 3.105 3.153 . 0 0 "[ . 1 . 2]" 1
363 1 28 MET HB3 1 28 MET HG3 . . 3.000 2.982 2.977 2.986 . 0 0 "[ . 1 . 2]" 1
364 1 28 MET HB3 1 29 ILE H . . 4.000 3.467 3.387 3.525 . 0 0 "[ . 1 . 2]" 1
365 1 28 MET ME 1 28 MET HG2 . . 4.000 3.364 3.330 3.390 . 0 0 "[ . 1 . 2]" 1
366 1 28 MET ME 1 28 MET HG3 . . 4.000 2.344 2.223 2.461 . 0 0 "[ . 1 . 2]" 1
367 1 28 MET HG2 1 29 ILE H . . 4.750 4.691 4.673 4.718 . 0 0 "[ . 1 . 2]" 1
368 1 28 MET HG3 1 29 ILE H . . 4.250 4.078 4.043 4.111 . 0 0 "[ . 1 . 2]" 1
369 1 29 ILE H 1 29 ILE HB . . 4.000 2.593 2.576 2.607 . 0 0 "[ . 1 . 2]" 1
370 1 29 ILE H 1 29 ILE MD . . 4.000 3.123 3.059 3.290 . 0 0 "[ . 1 . 2]" 1
371 1 29 ILE H 1 29 ILE MG . . 4.000 3.766 3.764 3.767 . 0 0 "[ . 1 . 2]" 1
372 1 29 ILE HA 1 29 ILE MD . . 4.000 3.876 3.871 3.884 . 0 0 "[ . 1 . 2]" 1
373 1 29 ILE HA 1 29 ILE HG12 . . 2.850 2.811 2.705 2.852 0.002 2 0 "[ . 1 . 2]" 1
374 1 29 ILE HA 1 29 ILE MG . . 3.130 2.325 2.301 2.394 . 0 0 "[ . 1 . 2]" 1
375 1 29 ILE HA 1 30 VAL QG . . 4.960 4.754 4.695 4.797 . 0 0 "[ . 1 . 2]" 1
376 1 29 ILE HA 1 32 LYS H . . 4.000 3.427 3.250 3.650 . 0 0 "[ . 1 . 2]" 1
377 1 29 ILE HA 1 32 LYS QD . . 4.000 3.456 2.328 4.000 . 6 0 "[ . 1 . 2]" 1
378 1 29 ILE HA 1 32 LYS QG . . 2.380 2.046 1.926 2.217 . 0 0 "[ . 1 . 2]" 1
379 1 29 ILE HB 1 29 ILE HG13 . . 2.700 2.649 2.585 2.674 . 0 0 "[ . 1 . 2]" 1
380 1 29 ILE HG12 1 29 ILE MG . . 2.400 2.174 2.055 2.278 . 0 0 "[ . 1 . 2]" 1
381 1 29 ILE MG 1 30 VAL HA . . 4.000 3.507 3.376 3.593 . 0 0 "[ . 1 . 2]" 1
382 1 29 ILE MG 1 30 VAL QG . . 4.960 4.259 4.220 4.310 . 0 0 "[ . 1 . 2]" 1
383 1 29 ILE MG 1 32 LYS QE . . 4.140 3.357 2.106 3.995 . 0 0 "[ . 1 . 2]" 1
384 1 29 ILE MG 1 32 LYS QG . . 3.930 3.112 2.592 3.843 . 0 0 "[ . 1 . 2]" 1
385 1 30 VAL H 1 30 VAL HB . . 4.000 2.468 2.432 2.529 . 0 0 "[ . 1 . 2]" 1
386 1 30 VAL H 1 30 VAL QG . . 3.980 2.183 2.079 2.329 . 0 0 "[ . 1 . 2]" 1
387 1 30 VAL HA 1 30 VAL MG1 . . 3.340 3.198 3.188 3.202 . 0 0 "[ . 1 . 2]" 1
388 1 30 VAL HA 1 30 VAL MG2 . . 3.340 2.218 2.180 2.298 . 0 0 "[ . 1 . 2]" 1
389 1 30 VAL HA 1 32 LYS H . . 4.000 3.963 3.886 4.001 0.001 10 0 "[ . 1 . 2]" 1
390 1 30 VAL HA 1 33 LYS H . . 4.500 3.961 3.443 4.298 . 0 0 "[ . 1 . 2]" 1
391 1 30 VAL HA 1 34 LYS QD . . 5.000 4.865 4.251 5.001 0.001 19 0 "[ . 1 . 2]" 1
392 1 30 VAL HB 1 31 GLY H . . 4.250 3.995 3.969 4.029 . 0 0 "[ . 1 . 2]" 1
393 1 30 VAL QG 1 31 GLY QA . . 3.980 2.864 2.822 2.920 . 0 0 "[ . 1 . 2]" 1
394 1 30 VAL QG 1 34 LYS QD . . 2.940 2.623 2.114 2.920 . 0 0 "[ . 1 . 2]" 1
395 1 30 VAL MG1 1 34 LYS QD . . 4.250 3.399 2.830 4.067 . 0 0 "[ . 1 . 2]" 1
396 1 30 VAL MG2 1 34 LYS QD . . 4.250 2.766 2.135 3.147 . 0 0 "[ . 1 . 2]" 1
397 1 31 GLY H 1 32 LYS H . . 4.000 2.499 2.419 2.579 . 0 0 "[ . 1 . 2]" 1
398 1 31 GLY QA 1 34 LYS QB . . 4.620 3.077 1.996 4.308 . 0 0 "[ . 1 . 2]" 1
399 1 31 GLY QA 1 34 LYS QD . . 4.940 2.861 1.973 3.910 . 0 0 "[ . 1 . 2]" 1
400 1 31 GLY QA 1 34 LYS QG . . 4.250 3.308 1.979 4.078 . 0 0 "[ . 1 . 2]" 1
401 1 32 LYS H 1 32 LYS QD . . 4.250 4.076 3.812 4.250 0.000 6 0 "[ . 1 . 2]" 1
402 1 32 LYS H 1 32 LYS QG . . 3.910 2.249 2.092 2.424 . 0 0 "[ . 1 . 2]" 1
403 1 32 LYS H 1 33 LYS H . . 4.000 2.755 2.390 3.041 . 0 0 "[ . 1 . 2]" 1
404 1 32 LYS HA 1 32 LYS QB . . 2.400 2.362 2.304 2.400 0.000 16 0 "[ . 1 . 2]" 1
405 1 32 LYS HA 1 32 LYS QD . . 4.000 3.380 2.607 3.997 . 0 0 "[ . 1 . 2]" 1
406 1 32 LYS HA 1 32 LYS QG . . 2.660 2.444 2.290 2.580 . 0 0 "[ . 1 . 2]" 1
407 1 32 LYS QB 1 32 LYS QG . . 2.420 2.049 2.021 2.087 . 0 0 "[ . 1 . 2]" 1
408 1 32 LYS QB 1 33 LYS H . . 4.000 2.529 2.099 2.885 . 0 0 "[ . 1 . 2]" 1
409 1 32 LYS QE 1 32 LYS QG . . 2.890 2.189 1.966 2.375 . 0 0 "[ . 1 . 2]" 1
410 1 33 LYS H 1 33 LYS HB2 . . 4.000 2.586 2.176 3.642 . 0 0 "[ . 1 . 2]" 1
411 1 33 LYS H 1 33 LYS HB3 . . 4.000 3.295 2.645 3.734 . 0 0 "[ . 1 . 2]" 1
412 1 33 LYS H 1 33 LYS QG . . 4.370 3.469 2.107 4.333 . 0 0 "[ . 1 . 2]" 1
413 1 33 LYS H 1 34 LYS H . . 4.000 3.065 2.062 3.802 . 0 0 "[ . 1 . 2]" 1
414 1 34 LYS H 1 34 LYS QB . . 3.690 2.618 2.047 3.419 . 0 0 "[ . 1 . 2]" 1
415 1 34 LYS H 1 34 LYS QD . . 4.980 4.099 2.665 4.890 . 0 0 "[ . 1 . 2]" 1
416 1 34 LYS HA 1 34 LYS QD . . 4.770 3.407 2.110 4.532 . 0 0 "[ . 1 . 2]" 1
417 1 34 LYS QB 1 35 LYS H . . 4.320 2.980 1.999 3.895 . 0 0 "[ . 1 . 2]" 1
418 1 34 LYS QD 1 35 LYS H . . 5.500 4.651 3.141 5.332 . 0 0 "[ . 1 . 2]" 1
419 1 36 LYS H 1 36 LYS HB2 . . 4.000 3.132 2.100 3.873 . 0 0 "[ . 1 . 2]" 1
420 1 36 LYS H 1 36 LYS HB3 . . 4.000 3.252 2.353 3.999 . 0 0 "[ . 1 . 2]" 1
421 1 36 LYS H 1 36 LYS QD . . 4.000 3.377 2.293 4.005 0.005 3 0 "[ . 1 . 2]" 1
422 1 36 LYS H 1 36 LYS QG . . 4.000 2.751 1.912 4.023 0.023 3 0 "[ . 1 . 2]" 1
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