NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
534491 |
2lhe   |
17841 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lhe
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 602
_Distance_constraint_stats_list.Viol_count 1798
_Distance_constraint_stats_list.Viol_total 6616.738
_Distance_constraint_stats_list.Viol_max 1.076
_Distance_constraint_stats_list.Viol_rms 0.1071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0275
_Distance_constraint_stats_list.Viol_average_violations_only 0.1840
_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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 THR 1.785 0.325 19 0 "[ . 1 . 2]"
1 3 TYR 3.503 0.328 10 0 "[ . 1 . 2]"
1 4 LYS 0.754 0.081 2 0 "[ . 1 . 2]"
1 5 LEU 76.442 1.076 12 20 [***********+*****-**]
1 6 ILE 6.169 0.299 11 0 "[ . 1 . 2]"
1 7 LEU 11.232 0.507 6 7 "[ **.+** 1 .* -2]"
1 8 ASN 4.325 0.194 18 0 "[ . 1 . 2]"
1 9 LEU 14.594 0.611 13 5 "[- . ** + . * 2]"
1 10 LYS 1.127 0.517 8 1 "[ . + 1 . 2]"
1 11 GLN 1.024 0.105 4 0 "[ . 1 . 2]"
1 12 ALA 0.457 0.096 8 0 "[ . 1 . 2]"
1 13 LYS 0.027 0.009 20 0 "[ . 1 . 2]"
1 14 GLU 1.051 0.053 1 0 "[ . 1 . 2]"
1 15 GLU 9.336 0.338 3 0 "[ . 1 . 2]"
1 16 ALA 10.092 0.338 3 0 "[ . 1 . 2]"
1 17 ILE 14.648 0.527 18 5 "[ . 1-** . *+ 2]"
1 18 LYS 21.517 0.428 20 0 "[ . 1 . 2]"
1 19 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 5.274 0.328 10 0 "[ . 1 . 2]"
1 21 VAL 0.218 0.029 8 0 "[ . 1 . 2]"
1 22 ASP 2.760 0.146 14 0 "[ . 1 . 2]"
1 23 ALA 2.269 0.146 14 0 "[ . 1 . 2]"
1 24 GLY 13.445 0.694 6 20 [*****+***********-**]
1 25 ILE 7.197 0.356 11 0 "[ . 1 . 2]"
1 26 ALA 14.804 0.396 8 0 "[ . 1 . 2]"
1 27 GLU 16.520 0.694 6 20 [*****+***********-**]
1 28 LYS 5.678 0.330 17 0 "[ . 1 . 2]"
1 29 TYR 27.518 0.498 17 0 "[ . 1 . 2]"
1 30 PHE 59.521 1.027 15 20 [*********-****+*****]
1 31 LYS 0.121 0.035 16 0 "[ . 1 . 2]"
1 32 LEU 25.877 0.475 1 0 "[ . 1 . 2]"
1 33 ILE 9.761 0.287 18 0 "[ . 1 . 2]"
1 34 ALA 7.250 0.296 5 0 "[ . 1 . 2]"
1 35 ASN 0.551 0.055 14 0 "[ . 1 . 2]"
1 36 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 10.414 0.468 12 0 "[ . 1 . 2]"
1 38 THR 0.083 0.019 16 0 "[ . 1 . 2]"
1 39 VAL 0.885 0.168 4 0 "[ . 1 . 2]"
1 40 GLU 3.550 0.241 15 0 "[ . 1 . 2]"
1 41 GLY 8.580 0.517 8 1 "[ . + 1 . 2]"
1 42 VAL 0.302 0.062 4 0 "[ . 1 . 2]"
1 43 TRP 25.760 0.370 8 0 "[ . 1 . 2]"
1 44 THR 0.006 0.006 7 0 "[ . 1 . 2]"
1 45 TYR 3.358 0.107 18 0 "[ . 1 . 2]"
1 46 LYS 0.067 0.034 3 0 "[ . 1 . 2]"
1 47 ASP 1.562 0.097 7 0 "[ . 1 . 2]"
1 48 GLU 0.789 0.074 3 0 "[ . 1 . 2]"
1 49 ILE 0.519 0.097 18 0 "[ . 1 . 2]"
1 50 LYS 0.174 0.041 7 0 "[ . 1 . 2]"
1 51 THR 1.205 0.081 9 0 "[ . 1 . 2]"
1 52 PHE 25.655 1.076 12 20 [***-*******+********]
1 53 THR 0.040 0.009 18 0 "[ . 1 . 2]"
1 54 VAL 57.576 0.722 11 20 [**********+*******-*]
1 55 THR 0.448 0.030 18 0 "[ . 1 . 2]"
1 56 GLU 0.200 0.030 18 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 THR HA 1 1 THR MG 3.000 . 4.000 2.360 2.035 3.233 . 0 0 "[ . 1 . 2]" 1
2 1 1 THR MG 1 2 THR H 4.000 . 4.000 2.991 1.920 3.866 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR HA 1 2 THR MG 3.000 . 4.000 2.556 2.138 3.227 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR H 1 2 THR HA 3.000 . 4.000 2.893 2.833 2.943 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR H 1 2 THR HB . . 3.000 2.717 2.543 2.954 . 0 0 "[ . 1 . 2]" 1
6 1 3 TYR HA 1 3 TYR HB2 4.500 2.800 6.000 2.997 2.988 3.008 . 0 0 "[ . 1 . 2]" 1
7 1 3 TYR HA 1 3 TYR QD 4.000 . 5.500 2.436 2.326 2.571 . 0 0 "[ . 1 . 2]" 1
8 1 3 TYR H 1 3 TYR HA 3.000 . 4.000 2.931 2.896 2.946 . 0 0 "[ . 1 . 2]" 1
9 1 3 TYR H 1 3 TYR HB3 4.000 . 4.000 3.567 3.516 3.605 . 0 0 "[ . 1 . 2]" 1
10 1 3 TYR H 1 3 TYR HB2 4.000 . 4.000 2.328 2.233 2.377 . 0 0 "[ . 1 . 2]" 1
11 1 3 TYR HB3 1 26 ALA MB 4.500 2.800 6.000 2.916 2.826 3.051 . 0 0 "[ . 1 . 2]" 1
12 1 3 TYR HB3 1 52 PHE QD 4.500 2.800 6.000 4.310 4.162 4.441 . 0 0 "[ . 1 . 2]" 1
13 1 4 LYS HA 1 4 LYS HB2 3.000 . 4.000 2.903 2.621 3.012 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS H 1 4 LYS HA 3.000 . 3.000 2.941 2.935 2.945 . 0 0 "[ . 1 . 2]" 1
15 1 4 LYS HA 1 5 LEU HB3 4.000 . 5.500 4.715 4.688 4.750 . 0 0 "[ . 1 . 2]" 1
16 1 4 LYS HA 1 16 ALA H 4.500 2.800 6.000 4.312 4.122 4.449 . 0 0 "[ . 1 . 2]" 1
17 1 4 LYS HA 1 17 ILE HA 3.000 . 4.000 2.664 2.577 2.729 . 0 0 "[ . 1 . 2]" 1
18 1 4 LYS HA 1 30 PHE QE 4.000 . 5.500 4.211 4.069 4.336 . 0 0 "[ . 1 . 2]" 1
19 1 4 LYS H 1 4 LYS HB3 4.000 . 5.500 3.497 2.987 3.754 . 0 0 "[ . 1 . 2]" 1
20 1 4 LYS H 1 4 LYS HB2 . . 3.000 2.614 2.518 2.939 . 0 0 "[ . 1 . 2]" 1
21 1 4 LYS HB3 1 17 ILE HA 4.000 . 5.500 5.400 5.158 5.547 0.047 1 0 "[ . 1 . 2]" 1
22 1 4 LYS HB2 1 17 ILE HA 4.500 2.800 6.000 5.369 4.842 5.578 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS HB2 1 4 LYS QE 4.000 . 5.500 3.408 2.019 4.470 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS QE 1 4 LYS QG 3.000 . 4.000 2.261 2.075 2.810 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU H 1 5 LEU HA 4.500 2.800 6.000 2.952 2.951 2.953 . 0 0 "[ . 1 . 2]" 1
26 1 5 LEU HA 1 52 PHE QB 4.500 2.800 6.000 3.143 3.087 3.221 . 0 0 "[ . 1 . 2]" 1
27 1 5 LEU HA 1 5 LEU HB3 4.500 2.800 6.000 3.006 3.004 3.010 . 0 0 "[ . 1 . 2]" 1
28 1 5 LEU HA 1 5 LEU HB2 4.500 2.800 6.000 2.568 2.561 2.573 0.239 18 0 "[ . 1 . 2]" 1
29 1 5 LEU HB3 1 5 LEU QD 4.500 2.800 5.500 2.413 2.394 2.432 0.406 18 0 "[ . 1 . 2]" 1
30 1 5 LEU HB2 1 5 LEU QD 4.500 2.800 5.500 2.062 2.049 2.090 0.751 6 20 [*****+***********-**] 1
31 1 5 LEU HB2 1 5 LEU HG 4.500 2.800 6.000 3.028 3.024 3.032 . 0 0 "[ . 1 . 2]" 1
32 1 5 LEU H 1 5 LEU HB3 4.000 . 4.000 2.717 2.700 2.741 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU H 1 5 LEU HB2 . 2.800 4.000 2.948 2.929 2.969 . 0 0 "[ . 1 . 2]" 1
34 1 5 LEU HB3 1 15 GLU HA 4.500 2.800 6.000 3.730 3.634 3.871 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU HB2 1 30 PHE HD1 4.500 2.800 6.000 2.993 2.901 3.068 . 0 0 "[ . 1 . 2]" 1
36 1 5 LEU HB3 1 30 PHE QE 4.500 2.800 6.000 3.985 3.736 4.136 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HB2 1 30 PHE QE 4.500 2.800 6.000 2.963 2.882 3.032 . 0 0 "[ . 1 . 2]" 1
38 1 5 LEU HB3 1 6 ILE HA 3.000 . 4.000 4.285 4.274 4.299 0.299 11 0 "[ . 1 . 2]" 1
39 1 6 ILE HA 1 6 ILE HB 4.500 2.800 6.000 3.027 3.023 3.032 . 0 0 "[ . 1 . 2]" 1
40 1 6 ILE HA 1 6 ILE MD 3.000 . 4.000 2.377 1.971 3.247 . 0 0 "[ . 1 . 2]" 1
41 1 6 ILE H 1 6 ILE HA . 2.800 4.000 2.908 2.903 2.913 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE HA 1 7 LEU H 3.000 . 4.000 2.154 2.140 2.162 . 0 0 "[ . 1 . 2]" 1
43 1 6 ILE HB 1 6 ILE MD 3.000 . 4.000 2.923 2.229 3.225 . 0 0 "[ . 1 . 2]" 1
44 1 6 ILE H 1 6 ILE HB 3.000 . 4.000 2.884 2.811 2.930 . 0 0 "[ . 1 . 2]" 1
45 1 6 ILE HB 1 53 THR HA 4.000 2.800 5.500 3.311 3.132 3.466 . 0 0 "[ . 1 . 2]" 1
46 1 7 LEU HA 1 7 LEU HB2 3.000 . 4.000 3.012 3.007 3.016 . 0 0 "[ . 1 . 2]" 1
47 1 7 LEU HA 1 7 LEU MD1 3.000 . 4.000 3.290 3.175 3.375 . 0 0 "[ . 1 . 2]" 1
48 1 7 LEU H 1 7 LEU HA 3.000 . 3.000 2.926 2.919 2.933 . 0 0 "[ . 1 . 2]" 1
49 1 7 LEU HA 1 54 VAL QG 4.500 2.800 6.000 2.305 2.293 2.325 0.507 6 7 "[ **.+** 1 .* -2]" 1
50 1 7 LEU HA 1 54 VAL H 4.500 2.800 6.000 2.803 2.751 2.971 0.049 11 0 "[ . 1 . 2]" 1
51 1 7 LEU HB3 1 7 LEU MD1 3.000 . 4.000 3.162 3.133 3.181 . 0 0 "[ . 1 . 2]" 1
52 1 7 LEU HB2 1 7 LEU MD1 3.000 . 4.000 2.145 2.120 2.188 . 0 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 7 LEU HB3 4.000 . 4.000 3.696 3.675 3.719 . 0 0 "[ . 1 . 2]" 1
54 1 7 LEU H 1 7 LEU HB2 4.000 . 4.000 2.618 2.522 2.675 . 0 0 "[ . 1 . 2]" 1
55 1 7 LEU HB3 1 14 GLU H 4.000 . 5.500 4.340 4.269 4.372 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU HB2 1 14 GLU H 4.500 2.800 6.000 2.772 2.747 2.793 0.053 1 0 "[ . 1 . 2]" 1
57 1 7 LEU HB2 1 54 VAL QG 4.500 2.800 6.000 4.140 4.045 4.222 . 0 0 "[ . 1 . 2]" 1
58 1 8 ASN HA 1 8 ASN HB3 4.500 2.800 5.500 2.786 2.762 2.818 0.038 15 0 "[ . 1 . 2]" 1
59 1 8 ASN HA 1 8 ASN HB2 4.500 2.800 5.500 2.912 2.887 2.931 . 0 0 "[ . 1 . 2]" 1
60 1 8 ASN H 1 8 ASN HA . 2.800 4.000 2.944 2.931 2.955 . 0 0 "[ . 1 . 2]" 1
61 1 8 ASN HB2 1 8 ASN HD21 4.500 2.800 6.000 3.276 2.797 3.553 0.003 2 0 "[ . 1 . 2]" 1
62 1 8 ASN H 1 8 ASN HB3 4.000 . 4.000 3.501 3.420 3.540 . 0 0 "[ . 1 . 2]" 1
63 1 8 ASN H 1 8 ASN HB2 4.000 . 4.000 2.573 2.424 2.664 . 0 0 "[ . 1 . 2]" 1
64 1 8 ASN HB3 1 55 THR HA 4.500 2.800 6.000 2.803 2.771 3.098 0.029 12 0 "[ . 1 . 2]" 1
65 1 8 ASN HB2 1 55 THR HA 4.500 2.800 6.000 2.837 2.770 3.093 0.030 18 0 "[ . 1 . 2]" 1
66 1 8 ASN HB3 1 55 THR MG 4.000 . 5.500 2.894 2.444 3.533 . 0 0 "[ . 1 . 2]" 1
67 1 8 ASN HB2 1 55 THR MG 4.000 . 5.500 3.226 2.820 3.831 . 0 0 "[ . 1 . 2]" 1
68 1 9 LEU HA 1 9 LEU HB3 4.000 2.800 5.500 2.582 2.455 2.699 0.345 16 0 "[ . 1 . 2]" 1
69 1 9 LEU H 1 9 LEU HA . 2.800 4.000 2.939 2.894 2.951 . 0 0 "[ . 1 . 2]" 1
70 1 9 LEU HA 1 10 LYS H 3.000 . 4.000 3.125 2.187 3.569 . 0 0 "[ . 1 . 2]" 1
71 1 9 LEU HB2 1 9 LEU MD1 4.000 2.800 5.500 2.475 2.189 3.200 0.611 13 5 "[- . ** + . * 2]" 1
72 1 9 LEU H 1 9 LEU HB3 . 2.800 4.000 3.117 2.733 3.825 0.067 2 0 "[ . 1 . 2]" 1
73 1 9 LEU H 1 9 LEU HB2 . 2.800 4.000 3.386 2.553 3.840 0.247 17 0 "[ . 1 . 2]" 1
74 1 9 LEU HB3 1 10 LYS H 4.500 2.800 6.000 3.842 2.960 4.531 . 0 0 "[ . 1 . 2]" 1
75 1 9 LEU HB2 1 10 LYS H 4.000 . 5.500 3.640 1.961 4.562 . 0 0 "[ . 1 . 2]" 1
76 1 10 LYS HA 1 10 LYS QG 3.000 . 4.000 2.142 2.020 2.328 . 0 0 "[ . 1 . 2]" 1
77 1 10 LYS H 1 10 LYS HA 3.000 . 4.000 2.676 2.265 2.943 . 0 0 "[ . 1 . 2]" 1
78 1 10 LYS HA 1 11 GLN H 4.000 . 4.000 2.996 2.177 3.571 . 0 0 "[ . 1 . 2]" 1
79 1 10 LYS QB 1 10 LYS QE 4.500 2.800 6.000 3.303 2.283 3.684 0.517 8 1 "[ . + 1 . 2]" 1
80 1 10 LYS H 1 10 LYS QB . . 3.000 2.717 2.069 3.032 0.032 19 0 "[ . 1 . 2]" 1
81 1 10 LYS QB 1 11 GLN H 4.000 . 5.500 3.040 1.973 3.926 . 0 0 "[ . 1 . 2]" 1
82 1 11 GLN HA 1 11 GLN HB3 3.000 . 4.000 2.710 2.393 2.977 . 0 0 "[ . 1 . 2]" 1
83 1 11 GLN HA 1 11 GLN HB2 3.000 . 4.000 2.915 2.667 3.026 . 0 0 "[ . 1 . 2]" 1
84 1 11 GLN HA 1 11 GLN HE21 4.000 . 5.500 4.041 2.190 5.011 . 0 0 "[ . 1 . 2]" 1
85 1 11 GLN HA 1 11 GLN QG 3.000 . 4.000 2.243 2.027 2.727 . 0 0 "[ . 1 . 2]" 1
86 1 11 GLN HA 1 12 ALA H 4.000 . 5.500 3.402 2.987 3.573 . 0 0 "[ . 1 . 2]" 1
87 1 11 GLN HB3 1 11 GLN QG 2.500 . 3.000 2.276 2.128 2.524 . 0 0 "[ . 1 . 2]" 1
88 1 11 GLN HB2 1 11 GLN QG 2.500 . 3.000 2.373 2.126 2.528 . 0 0 "[ . 1 . 2]" 1
89 1 11 GLN H 1 11 GLN HB3 . 2.800 4.000 3.720 3.012 4.018 0.018 14 0 "[ . 1 . 2]" 1
90 1 11 GLN H 1 11 GLN QG 4.500 2.800 6.000 3.622 2.695 4.339 0.105 4 0 "[ . 1 . 2]" 1
91 1 12 ALA H 1 12 ALA HA 3.000 . 4.000 2.881 2.790 2.954 . 0 0 "[ . 1 . 2]" 1
92 1 12 ALA HA 1 13 LYS H 2.500 . 3.000 2.306 2.140 2.772 . 0 0 "[ . 1 . 2]" 1
93 1 12 ALA H 1 12 ALA MB 3.000 . 4.000 2.403 2.079 2.759 . 0 0 "[ . 1 . 2]" 1
94 1 12 ALA MB 1 13 LYS H 3.000 . 4.000 2.849 1.969 3.346 . 0 0 "[ . 1 . 2]" 1
95 1 7 LEU MD1 1 13 LYS HA 4.500 2.800 6.000 4.946 4.803 5.029 . 0 0 "[ . 1 . 2]" 1
96 1 9 LEU H 1 13 LYS HA 4.500 2.800 6.000 4.364 3.679 4.860 . 0 0 "[ . 1 . 2]" 1
97 1 13 LYS HA 1 13 LYS QG 4.500 2.800 6.000 3.359 3.341 3.425 . 0 0 "[ . 1 . 2]" 1
98 1 13 LYS H 1 13 LYS HA . 2.800 4.000 2.936 2.910 2.947 . 0 0 "[ . 1 . 2]" 1
99 1 13 LYS HA 1 14 GLU H 3.000 . 3.000 2.186 2.127 2.303 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS H 1 13 LYS QB 3.000 . 3.000 2.875 2.708 3.009 0.009 20 0 "[ . 1 . 2]" 1
101 1 13 LYS QB 1 14 GLU H 4.000 . 5.500 3.031 2.652 3.313 . 0 0 "[ . 1 . 2]" 1
102 1 14 GLU HA 1 14 GLU HB3 4.500 2.800 5.500 2.824 2.748 3.023 0.052 4 0 "[ . 1 . 2]" 1
103 1 14 GLU H 1 14 GLU HA 3.000 . 4.000 2.938 2.920 2.950 . 0 0 "[ . 1 . 2]" 1
104 1 7 LEU MD1 1 14 GLU HB3 4.000 . 5.500 1.892 1.817 1.947 . 0 0 "[ . 1 . 2]" 1
105 1 7 LEU MD1 1 14 GLU HB2 4.000 . 5.500 2.617 2.313 3.421 . 0 0 "[ . 1 . 2]" 1
106 1 14 GLU H 1 14 GLU HB3 4.000 . 4.000 3.344 2.450 3.589 . 0 0 "[ . 1 . 2]" 1
107 1 14 GLU H 1 14 GLU HB2 3.000 . 3.000 2.526 2.235 2.957 . 0 0 "[ . 1 . 2]" 1
108 1 5 LEU HG 1 15 GLU HA 4.500 2.800 6.000 4.443 4.265 4.670 . 0 0 "[ . 1 . 2]" 1
109 1 6 ILE HA 1 15 GLU HA 4.000 . 5.500 2.832 2.648 2.986 . 0 0 "[ . 1 . 2]" 1
110 1 7 LEU MD1 1 15 GLU HA 4.500 2.800 6.000 3.106 2.909 3.504 . 0 0 "[ . 1 . 2]" 1
111 1 7 LEU H 1 15 GLU HA . 2.800 4.000 3.770 3.568 3.997 . 0 0 "[ . 1 . 2]" 1
112 1 15 GLU HA 1 16 ALA H 3.000 . 3.000 2.369 2.337 2.395 . 0 0 "[ . 1 . 2]" 1
113 1 15 GLU H 1 15 GLU QB . 2.800 3.000 2.665 2.493 2.770 0.307 17 0 "[ . 1 . 2]" 1
114 1 15 GLU QB 1 16 ALA H . 2.800 4.000 2.473 2.462 2.492 0.338 3 0 "[ . 1 . 2]" 1
115 1 6 ILE MD 1 15 GLU QG 4.000 . 5.500 3.137 2.317 4.090 . 0 0 "[ . 1 . 2]" 1
116 1 13 LYS QG 1 15 GLU QG 4.500 2.800 6.000 4.183 3.701 4.760 . 0 0 "[ . 1 . 2]" 1
117 1 15 GLU H 1 15 GLU QG . . 3.000 2.728 2.465 3.026 0.026 11 0 "[ . 1 . 2]" 1
118 1 16 ALA H 1 16 ALA HA . 2.800 4.000 2.844 2.836 2.865 . 0 0 "[ . 1 . 2]" 1
119 1 7 LEU MD1 1 16 ALA MB 3.000 . 4.000 2.755 2.628 2.800 . 0 0 "[ . 1 . 2]" 1
120 1 16 ALA H 1 16 ALA MB 3.000 . 4.000 2.830 2.784 2.845 . 0 0 "[ . 1 . 2]" 1
121 1 16 ALA MB 1 17 ILE H 3.000 . 3.000 2.911 2.893 2.922 . 0 0 "[ . 1 . 2]" 1
122 1 16 ALA MB 1 30 PHE HD2 5.000 3.300 6.500 5.494 5.468 5.514 . 0 0 "[ . 1 . 2]" 1
123 1 16 ALA MB 1 30 PHE QE 4.000 . 5.500 2.739 2.455 2.852 . 0 0 "[ . 1 . 2]" 1
124 1 5 LEU H 1 17 ILE HA 4.000 . 5.500 3.517 3.392 3.603 . 0 0 "[ . 1 . 2]" 1
125 1 17 ILE HA 1 17 ILE HB 3.000 . 4.000 2.582 2.552 2.643 . 0 0 "[ . 1 . 2]" 1
126 1 17 ILE HA 1 17 ILE QG 4.500 2.800 6.000 3.319 3.268 3.472 . 0 0 "[ . 1 . 2]" 1
127 1 17 ILE H 1 17 ILE HA . 2.800 4.000 2.930 2.923 2.938 . 0 0 "[ . 1 . 2]" 1
128 1 17 ILE HA 1 18 LYS HB3 4.000 . 5.500 5.541 5.488 5.566 0.066 2 0 "[ . 1 . 2]" 1
129 1 17 ILE HA 1 18 LYS H 3.000 . 3.000 2.194 2.173 2.212 . 0 0 "[ . 1 . 2]" 1
130 1 17 ILE HA 1 30 PHE QE 4.000 . 5.500 2.745 2.703 2.783 . 0 0 "[ . 1 . 2]" 1
131 1 17 ILE HB 1 17 ILE MD 4.500 2.800 6.000 2.435 2.273 3.214 0.527 18 5 "[ . 1-** . *+ 2]" 1
132 1 17 ILE H 1 17 ILE HB . 2.800 4.000 3.765 3.709 3.794 . 0 0 "[ . 1 . 2]" 1
133 1 17 ILE HB 1 18 LYS H 4.000 . 4.000 2.928 2.820 3.128 . 0 0 "[ . 1 . 2]" 1
134 1 17 ILE HB 1 30 PHE QE 4.000 . 5.500 4.980 4.961 5.030 . 0 0 "[ . 1 . 2]" 1
135 1 17 ILE H 1 17 ILE QG 4.000 . 4.000 2.208 1.961 2.525 . 0 0 "[ . 1 . 2]" 1
136 1 17 ILE HB 1 18 LYS HA 3.000 . 4.000 4.100 4.068 4.125 0.125 18 0 "[ . 1 . 2]" 1
137 1 18 LYS HA 1 18 LYS HB3 3.000 . 4.000 2.347 2.271 2.375 . 0 0 "[ . 1 . 2]" 1
138 1 18 LYS HA 1 18 LYS QG 4.500 2.800 6.000 3.042 2.990 3.175 . 0 0 "[ . 1 . 2]" 1
139 1 18 LYS HA 1 19 GLU H 3.000 . 3.000 2.166 2.135 2.228 . 0 0 "[ . 1 . 2]" 1
140 1 18 LYS HA 1 30 PHE QE 4.500 2.800 6.000 4.602 4.539 4.758 . 0 0 "[ . 1 . 2]" 1
141 1 18 LYS HA 1 18 LYS HB2 4.500 2.800 6.000 3.000 2.951 3.014 . 0 0 "[ . 1 . 2]" 1
142 1 18 LYS HB3 1 18 LYS QD 4.500 2.800 5.500 2.503 2.372 2.906 0.428 20 0 "[ . 1 . 2]" 1
143 1 18 LYS H 1 18 LYS HB3 . 2.800 4.000 3.918 3.899 3.929 . 0 0 "[ . 1 . 2]" 1
144 1 18 LYS H 1 18 LYS HB2 . 2.800 4.000 3.013 2.943 3.213 . 0 0 "[ . 1 . 2]" 1
145 1 18 LYS HB3 1 26 ALA MB 4.000 . 5.500 3.458 3.199 3.898 . 0 0 "[ . 1 . 2]" 1
146 1 18 LYS HB2 1 26 ALA MB 4.000 . 5.500 2.286 2.120 2.589 . 0 0 "[ . 1 . 2]" 1
147 1 18 LYS HB2 1 30 PHE HD2 4.500 2.800 6.000 5.980 5.830 6.074 0.074 10 0 "[ . 1 . 2]" 1
148 1 18 LYS HB3 1 30 PHE QE 4.500 2.800 6.000 4.492 4.406 4.611 . 0 0 "[ . 1 . 2]" 1
149 1 18 LYS HB2 1 30 PHE QE 4.000 . 5.500 3.684 3.482 4.110 . 0 0 "[ . 1 . 2]" 1
150 1 18 LYS HB3 1 30 PHE H 4.500 2.800 6.000 5.955 5.849 6.033 0.033 18 0 "[ . 1 . 2]" 1
151 1 18 LYS HB2 1 30 PHE H 4.500 2.800 6.000 5.757 5.655 5.836 . 0 0 "[ . 1 . 2]" 1
152 1 3 TYR HB2 1 18 LYS QG 3.000 . 4.000 3.545 3.295 3.626 . 0 0 "[ . 1 . 2]" 1
153 1 3 TYR QD 1 18 LYS QG 4.000 . 5.500 4.474 4.452 4.505 . 0 0 "[ . 1 . 2]" 1
154 1 18 LYS H 1 18 LYS QG 3.000 . 4.000 2.604 2.316 2.719 . 0 0 "[ . 1 . 2]" 1
155 1 18 LYS QG 1 30 PHE HD1 3.000 . 4.000 2.902 2.858 3.018 . 0 0 "[ . 1 . 2]" 1
156 1 2 THR HA 1 19 GLU HA 2.500 . 3.000 2.375 1.954 2.704 . 0 0 "[ . 1 . 2]" 1
157 1 19 GLU HA 1 20 ALA H 3.000 . 3.000 2.151 2.138 2.164 . 0 0 "[ . 1 . 2]" 1
158 1 19 GLU H 1 19 GLU QB 3.000 . 3.000 2.249 2.074 2.472 . 0 0 "[ . 1 . 2]" 1
159 1 20 ALA MB 1 21 VAL H 3.000 . 4.000 2.415 1.954 2.951 . 0 0 "[ . 1 . 2]" 1
160 1 20 ALA MB 1 22 ASP H 3.000 . 4.000 2.635 2.366 2.944 . 0 0 "[ . 1 . 2]" 1
161 1 21 VAL HA 1 21 VAL HB 3.000 . 4.000 2.461 2.453 2.468 . 0 0 "[ . 1 . 2]" 1
162 1 21 VAL HA 1 21 VAL MG1 3.000 . 4.000 3.202 3.193 3.210 . 0 0 "[ . 1 . 2]" 1
163 1 21 VAL H 1 21 VAL HA 3.000 . 4.000 2.889 2.825 2.943 . 0 0 "[ . 1 . 2]" 1
164 1 21 VAL HA 1 22 ASP H . 2.800 4.000 3.489 3.477 3.537 . 0 0 "[ . 1 . 2]" 1
165 1 21 VAL H 1 21 VAL HB 4.000 . 4.000 2.714 2.559 2.936 . 0 0 "[ . 1 . 2]" 1
166 1 21 VAL HB 1 22 ASP H . 2.800 4.000 3.999 3.849 4.029 0.029 8 0 "[ . 1 . 2]" 1
167 1 21 VAL H 1 21 VAL MG1 2.500 . 3.000 1.994 1.955 2.076 . 0 0 "[ . 1 . 2]" 1
168 1 21 VAL MG1 1 22 ASP H 3.000 . 3.000 2.128 1.954 2.298 . 0 0 "[ . 1 . 2]" 1
169 1 22 ASP QB 1 23 ALA H 4.000 . 5.500 2.722 1.844 4.008 . 0 0 "[ . 1 . 2]" 1
170 1 3 TYR QD 1 23 ALA HA 4.000 . 5.500 3.933 3.830 4.025 . 0 0 "[ . 1 . 2]" 1
171 1 23 ALA H 1 23 ALA HA 3.000 . 3.000 2.845 2.705 2.945 . 0 0 "[ . 1 . 2]" 1
172 1 23 ALA HA 1 26 ALA MB 4.000 . 5.500 3.244 3.098 3.408 . 0 0 "[ . 1 . 2]" 1
173 1 23 ALA HA 1 26 ALA H 4.500 2.800 6.000 3.345 3.281 3.436 . 0 0 "[ . 1 . 2]" 1
174 1 23 ALA H 1 23 ALA MB 3.000 . 3.000 2.398 2.038 2.735 . 0 0 "[ . 1 . 2]" 1
175 1 23 ALA MB 1 24 GLY QA 4.500 2.800 6.000 3.527 3.461 3.617 . 0 0 "[ . 1 . 2]" 1
176 1 24 GLY QA 1 25 ILE H 4.000 . 5.500 2.820 2.800 2.838 . 0 0 "[ . 1 . 2]" 1
177 1 24 GLY QA 1 27 GLU HA 4.500 2.800 6.000 5.441 5.415 5.472 . 0 0 "[ . 1 . 2]" 1
178 1 24 GLY QA 1 27 GLU HB2 4.000 . 5.500 4.584 4.566 4.603 . 0 0 "[ . 1 . 2]" 1
179 1 24 GLY QA 1 27 GLU QG 4.500 2.800 6.000 2.128 2.106 2.150 0.694 6 20 [*****+***********-**] 1
180 1 24 GLY QA 1 27 GLU H 3.000 . 4.000 3.516 3.462 3.570 . 0 0 "[ . 1 . 2]" 1
181 1 25 ILE HA 1 25 ILE HB 3.000 . 4.000 3.017 3.013 3.021 . 0 0 "[ . 1 . 2]" 1
182 1 25 ILE HA 1 25 ILE MD 2.500 . 3.000 1.976 1.922 2.029 . 0 0 "[ . 1 . 2]" 1
183 1 25 ILE HA 1 25 ILE QG 3.000 . 4.000 2.871 2.785 2.935 . 0 0 "[ . 1 . 2]" 1
184 1 25 ILE H 1 25 ILE HA . . 3.000 2.841 2.824 2.860 . 0 0 "[ . 1 . 2]" 1
185 1 25 ILE HA 1 26 ALA H 4.500 2.800 5.500 3.553 3.541 3.565 . 0 0 "[ . 1 . 2]" 1
186 1 22 ASP HA 1 25 ILE HB 4.500 2.800 6.000 5.690 5.003 6.033 0.033 8 0 "[ . 1 . 2]" 1
187 1 25 ILE HB 1 25 ILE MD 3.000 . 4.000 3.224 3.217 3.230 . 0 0 "[ . 1 . 2]" 1
188 1 25 ILE H 1 25 ILE HB 3.000 . 3.000 2.387 2.366 2.429 . 0 0 "[ . 1 . 2]" 1
189 1 25 ILE HB 1 26 ALA H 4.000 . 5.500 2.685 2.607 2.762 . 0 0 "[ . 1 . 2]" 1
190 1 25 ILE H 1 25 ILE MD . 2.800 4.000 3.403 3.288 3.614 . 0 0 "[ . 1 . 2]" 1
191 1 25 ILE H 1 25 ILE QG . 2.800 3.000 2.454 2.444 2.463 0.356 11 0 "[ . 1 . 2]" 1
192 1 3 TYR QD 1 26 ALA HA 4.500 2.800 5.500 4.462 4.390 4.526 . 0 0 "[ . 1 . 2]" 1
193 1 18 LYS HB2 1 26 ALA HA 4.000 . 5.500 2.842 2.747 2.983 . 0 0 "[ . 1 . 2]" 1
194 1 18 LYS QG 1 26 ALA HA 4.500 2.800 6.000 2.427 2.404 2.441 0.396 8 0 "[ . 1 . 2]" 1
195 1 26 ALA HA 1 27 GLU H 4.500 2.800 6.000 3.570 3.547 3.581 . 0 0 "[ . 1 . 2]" 1
196 1 26 ALA HA 1 29 TYR HB3 4.500 2.800 6.000 4.259 4.180 4.359 . 0 0 "[ . 1 . 2]" 1
197 1 26 ALA HA 1 29 TYR HB2 4.000 2.800 5.500 2.724 2.686 2.776 0.114 14 0 "[ . 1 . 2]" 1
198 1 26 ALA HA 1 30 PHE HD1 4.000 . 5.500 4.956 4.844 5.000 . 0 0 "[ . 1 . 2]" 1
199 1 20 ALA MB 1 26 ALA MB 3.000 . 4.000 3.596 3.358 3.816 . 0 0 "[ . 1 . 2]" 1
200 1 26 ALA H 1 26 ALA MB 3.000 . 3.000 2.263 2.242 2.278 . 0 0 "[ . 1 . 2]" 1
201 1 26 ALA MB 1 27 GLU H 4.000 . 4.000 2.477 2.420 2.613 . 0 0 "[ . 1 . 2]" 1
202 1 26 ALA MB 1 30 PHE QE 3.000 . 4.000 2.405 2.374 2.447 . 0 0 "[ . 1 . 2]" 1
203 1 27 GLU HA 1 27 GLU QG 3.000 . 4.000 3.320 3.311 3.326 . 0 0 "[ . 1 . 2]" 1
204 1 27 GLU H 1 27 GLU HA 3.000 . 4.000 2.789 2.772 2.824 . 0 0 "[ . 1 . 2]" 1
205 1 27 GLU HA 1 28 LYS H 4.000 . 5.500 3.488 3.469 3.499 . 0 0 "[ . 1 . 2]" 1
206 1 27 GLU HA 1 30 PHE HB3 4.500 2.800 6.000 3.422 3.384 3.465 . 0 0 "[ . 1 . 2]" 1
207 1 27 GLU HA 1 43 TRP HZ3 4.500 2.800 6.000 2.995 2.880 3.093 . 0 0 "[ . 1 . 2]" 1
208 1 27 GLU HA 1 52 PHE QE 4.000 . 5.500 4.042 3.856 4.160 . 0 0 "[ . 1 . 2]" 1
209 1 24 GLY QA 1 27 GLU HB3 4.000 . 5.500 3.841 3.781 3.923 . 0 0 "[ . 1 . 2]" 1
210 1 27 GLU H 1 27 GLU HB3 . 2.800 3.000 2.650 2.616 2.694 0.184 10 0 "[ . 1 . 2]" 1
211 1 27 GLU HB3 1 28 LYS H 4.000 . 5.500 4.062 4.023 4.103 . 0 0 "[ . 1 . 2]" 1
212 1 27 GLU HB3 1 52 PHE QE 4.500 2.800 6.000 2.902 2.733 2.961 0.067 16 0 "[ . 1 . 2]" 1
213 1 27 GLU H 1 27 GLU QG 4.000 . 4.000 2.098 1.982 2.201 . 0 0 "[ . 1 . 2]" 1
214 1 27 GLU QG 1 28 LYS QG 3.000 . 4.000 2.509 2.368 2.804 . 0 0 "[ . 1 . 2]" 1
215 1 27 GLU QG 1 28 LYS H 4.000 . 5.500 2.314 2.242 2.384 . 0 0 "[ . 1 . 2]" 1
216 1 27 GLU QG 1 31 LYS QG 4.000 . 5.500 4.361 4.259 4.378 . 0 0 "[ . 1 . 2]" 1
217 1 27 GLU QG 1 43 TRP HZ3 4.500 2.800 6.000 5.377 5.359 5.393 . 0 0 "[ . 1 . 2]" 1
218 1 27 GLU QG 1 52 PHE QE 4.000 . 5.500 4.241 4.148 4.370 . 0 0 "[ . 1 . 2]" 1
219 1 28 LYS H 1 28 LYS HA 3.000 . 3.000 2.823 2.807 2.839 . 0 0 "[ . 1 . 2]" 1
220 1 28 LYS HA 1 29 TYR H 4.500 2.800 5.500 3.529 3.504 3.551 . 0 0 "[ . 1 . 2]" 1
221 1 28 LYS HA 1 31 LYS HB3 3.000 . 4.000 4.001 3.983 4.019 0.019 4 0 "[ . 1 . 2]" 1
222 1 28 LYS H 1 28 LYS QB 3.000 . 4.000 2.425 2.330 2.497 . 0 0 "[ . 1 . 2]" 1
223 1 28 LYS QB 1 29 TYR H . 2.800 3.000 2.595 2.470 2.717 0.330 17 0 "[ . 1 . 2]" 1
224 1 29 TYR HA 1 29 TYR HB3 3.000 . 4.000 2.699 2.652 2.727 . 0 0 "[ . 1 . 2]" 1
225 1 29 TYR H 1 29 TYR HA 3.000 . 4.000 2.887 2.855 2.905 . 0 0 "[ . 1 . 2]" 1
226 1 29 TYR HA 1 30 PHE H 4.500 2.800 6.000 3.420 3.409 3.437 . 0 0 "[ . 1 . 2]" 1
227 1 29 TYR HA 1 32 LEU HB2 4.000 . 5.500 1.894 1.709 2.297 0.091 14 0 "[ . 1 . 2]" 1
228 1 29 TYR HA 1 32 LEU MD1 4.000 . 5.500 3.806 2.972 4.274 . 0 0 "[ . 1 . 2]" 1
229 1 29 TYR HA 1 32 LEU HG 4.000 . 5.500 4.121 2.976 4.470 . 0 0 "[ . 1 . 2]" 1
230 1 29 TYR HA 1 32 LEU H 4.000 . 5.500 2.817 2.689 2.966 . 0 0 "[ . 1 . 2]" 1
231 1 29 TYR H 1 29 TYR HB3 . 2.800 4.000 3.460 3.427 3.516 . 0 0 "[ . 1 . 2]" 1
232 1 29 TYR H 1 29 TYR HB2 3.000 . 4.000 2.187 2.156 2.229 . 0 0 "[ . 1 . 2]" 1
233 1 29 TYR HB3 1 30 PHE H 4.000 . 5.500 3.244 3.110 3.342 . 0 0 "[ . 1 . 2]" 1
234 1 29 TYR HB2 1 30 PHE H 4.000 . 4.000 2.865 2.795 2.963 . 0 0 "[ . 1 . 2]" 1
235 1 30 PHE HA 1 30 PHE HB3 4.000 2.800 5.500 2.573 2.560 2.598 0.240 1 0 "[ . 1 . 2]" 1
236 1 30 PHE HA 1 30 PHE HD1 3.000 . 4.000 1.909 1.836 1.950 . 0 0 "[ . 1 . 2]" 1
237 1 30 PHE HA 1 30 PHE QE 4.000 . 5.500 4.253 4.192 4.290 . 0 0 "[ . 1 . 2]" 1
238 1 5 LEU QD 1 30 PHE HB3 4.500 2.800 5.500 1.831 1.773 1.950 1.027 15 20 [*********-****+*****] 1
239 1 5 LEU HG 1 30 PHE HB3 4.500 2.800 6.000 4.284 4.200 4.420 . 0 0 "[ . 1 . 2]" 1
240 1 30 PHE HB3 1 30 PHE HD1 4.500 2.800 5.700 3.315 3.303 3.326 . 0 0 "[ . 1 . 2]" 1
241 1 30 PHE HB3 1 30 PHE QE 4.500 2.800 6.000 4.473 4.469 4.477 . 0 0 "[ . 1 . 2]" 1
242 1 30 PHE H 1 30 PHE HB3 . 2.800 4.000 3.513 3.498 3.527 . 0 0 "[ . 1 . 2]" 1
243 1 30 PHE H 1 30 PHE HB2 . . 3.000 2.293 2.238 2.330 . 0 0 "[ . 1 . 2]" 1
244 1 30 PHE HB3 1 31 LYS HA 4.500 2.800 6.000 4.486 4.455 4.518 . 0 0 "[ . 1 . 2]" 1
245 1 30 PHE HB3 1 31 LYS H 4.500 2.800 6.000 3.587 3.517 3.656 . 0 0 "[ . 1 . 2]" 1
246 1 30 PHE HB3 1 43 TRP HZ3 4.000 . 5.500 2.639 2.450 2.945 . 0 0 "[ . 1 . 2]" 1
247 1 31 LYS HA 1 31 LYS HB3 3.000 . 4.000 2.540 2.493 2.581 . 0 0 "[ . 1 . 2]" 1
248 1 31 LYS HA 1 43 TRP HZ2 3.000 . 4.000 2.034 1.940 2.170 . 0 0 "[ . 1 . 2]" 1
249 1 31 LYS HA 1 43 TRP HZ3 4.000 . 5.500 4.789 4.454 4.949 . 0 0 "[ . 1 . 2]" 1
250 1 31 LYS H 1 31 LYS HB3 . . 3.000 2.583 2.543 2.652 . 0 0 "[ . 1 . 2]" 1
251 1 31 LYS H 1 31 LYS HB2 4.000 . 5.500 3.641 3.622 3.665 . 0 0 "[ . 1 . 2]" 1
252 1 31 LYS HB3 1 32 LEU H 4.000 . 5.500 4.054 3.999 4.131 . 0 0 "[ . 1 . 2]" 1
253 1 31 LYS HB2 1 43 TRP HZ2 . 2.800 4.000 3.572 3.201 3.808 . 0 0 "[ . 1 . 2]" 1
254 1 32 LEU HA 1 32 LEU HB3 3.000 . 4.000 2.950 2.813 3.022 . 0 0 "[ . 1 . 2]" 1
255 1 32 LEU HA 1 32 LEU MD1 2.500 . 3.000 2.004 1.923 2.211 . 0 0 "[ . 1 . 2]" 1
256 1 32 LEU HA 1 32 LEU HG 4.000 . 5.500 2.971 2.567 3.690 . 0 0 "[ . 1 . 2]" 1
257 1 32 LEU H 1 32 LEU HA 3.000 . 4.000 2.842 2.815 2.866 . 0 0 "[ . 1 . 2]" 1
258 1 32 LEU HA 1 35 ASN QB 3.000 . 4.000 3.421 3.191 3.575 . 0 0 "[ . 1 . 2]" 1
259 1 32 LEU HB3 1 32 LEU MD1 3.000 . 4.000 3.068 2.353 3.190 . 0 0 "[ . 1 . 2]" 1
260 1 32 LEU HB2 1 32 LEU MD1 3.000 2.800 4.000 2.495 2.325 3.187 0.475 1 0 "[ . 1 . 2]" 1
261 1 32 LEU H 1 32 LEU HB3 4.000 . 5.500 2.943 2.486 3.383 . 0 0 "[ . 1 . 2]" 1
262 1 32 LEU H 1 32 LEU HB2 . . 3.000 2.337 2.105 2.709 . 0 0 "[ . 1 . 2]" 1
263 1 32 LEU HB3 1 33 ILE H 4.500 2.800 6.000 2.603 2.513 2.671 0.287 18 0 "[ . 1 . 2]" 1
264 1 32 LEU HB2 1 33 ILE H 4.500 2.800 5.500 3.470 2.851 3.893 . 0 0 "[ . 1 . 2]" 1
265 1 33 ILE HA 1 33 ILE MD 3.000 . 4.000 1.873 1.837 1.911 . 0 0 "[ . 1 . 2]" 1
266 1 33 ILE HA 1 34 ALA H 4.500 2.800 6.000 3.532 3.509 3.553 . 0 0 "[ . 1 . 2]" 1
267 1 33 ILE HA 1 36 ALA MB 4.000 . 5.500 2.146 1.963 2.362 . 0 0 "[ . 1 . 2]" 1
268 1 33 ILE HA 1 37 LYS QG 4.000 . 5.500 3.921 3.654 4.271 . 0 0 "[ . 1 . 2]" 1
269 1 30 PHE HA 1 33 ILE HB 4.500 2.800 6.000 5.094 4.721 5.493 . 0 0 "[ . 1 . 2]" 1
270 1 33 ILE HB 1 33 ILE MD 3.000 . 4.000 2.558 2.532 2.600 . 0 0 "[ . 1 . 2]" 1
271 1 33 ILE H 1 33 ILE HB 4.000 . 4.000 2.755 2.714 2.802 . 0 0 "[ . 1 . 2]" 1
272 1 33 ILE HB 1 34 ALA H 4.000 . 4.000 4.017 3.990 4.038 0.038 11 0 "[ . 1 . 2]" 1
273 1 33 ILE MD 1 37 LYS HA 3.000 . 4.000 3.450 3.403 3.474 . 0 0 "[ . 1 . 2]" 1
274 1 5 LEU QD 1 34 ALA HA 4.500 2.800 6.000 4.185 3.975 4.395 . 0 0 "[ . 1 . 2]" 1
275 1 34 ALA H 1 34 ALA HA 3.000 . 4.000 2.802 2.781 2.815 . 0 0 "[ . 1 . 2]" 1
276 1 34 ALA HA 1 37 LYS QB 4.500 2.800 6.000 2.917 2.504 3.350 0.296 5 0 "[ . 1 . 2]" 1
277 1 34 ALA HA 1 37 LYS QG 4.000 . 5.500 4.016 3.036 4.917 . 0 0 "[ . 1 . 2]" 1
278 1 34 ALA HA 1 37 LYS H 4.500 2.800 6.000 3.544 3.311 3.972 . 0 0 "[ . 1 . 2]" 1
279 1 5 LEU QD 1 34 ALA MB 4.500 2.800 6.000 2.683 2.532 2.803 0.268 12 0 "[ . 1 . 2]" 1
280 1 31 LYS HA 1 34 ALA MB 4.000 . 5.500 1.856 1.765 1.923 0.035 16 0 "[ . 1 . 2]" 1
281 1 34 ALA H 1 34 ALA MB 3.000 . 4.000 2.215 2.171 2.244 . 0 0 "[ . 1 . 2]" 1
282 1 34 ALA MB 1 43 TRP HZ2 3.000 . 3.000 1.759 1.726 1.794 0.074 14 0 "[ . 1 . 2]" 1
283 1 34 ALA MB 1 43 TRP HZ3 4.000 . 5.500 4.681 4.633 4.716 . 0 0 "[ . 1 . 2]" 1
284 1 36 ALA H 1 36 ALA HA 3.000 . 4.000 2.869 2.850 2.887 . 0 0 "[ . 1 . 2]" 1
285 1 36 ALA H 1 36 ALA MB 3.000 . 4.000 2.183 2.087 2.263 . 0 0 "[ . 1 . 2]" 1
286 1 37 LYS HA 1 37 LYS QG 2.500 . 3.000 2.344 2.220 2.468 . 0 0 "[ . 1 . 2]" 1
287 1 37 LYS H 1 37 LYS QB . 2.800 4.000 2.370 2.332 2.438 0.468 12 0 "[ . 1 . 2]" 1
288 1 9 LEU HB3 1 38 THR HA 4.500 2.800 6.000 5.515 3.995 6.019 0.019 16 0 "[ . 1 . 2]" 1
289 1 9 LEU MD1 1 38 THR HA 4.500 2.800 6.000 4.023 2.949 5.006 . 0 0 "[ . 1 . 2]" 1
290 1 38 THR H 1 38 THR HA . . 3.000 2.923 2.870 2.949 . 0 0 "[ . 1 . 2]" 1
291 1 38 THR HA 1 38 THR MG 3.000 . 4.000 2.347 2.016 3.227 . 0 0 "[ . 1 . 2]" 1
292 1 39 VAL H 1 39 VAL HA 4.500 2.800 6.000 2.898 2.802 2.948 . 0 0 "[ . 1 . 2]" 1
293 1 39 VAL HA 1 40 GLU H 4.500 2.800 6.000 3.141 2.632 3.595 0.168 4 0 "[ . 1 . 2]" 1
294 1 39 VAL H 1 39 VAL HB 4.500 2.800 6.000 3.535 2.912 3.916 . 0 0 "[ . 1 . 2]" 1
295 1 39 VAL HB 1 40 GLU H 4.500 2.800 6.000 3.718 2.764 4.658 0.036 13 0 "[ . 1 . 2]" 1
296 1 40 GLU H 1 40 GLU HA 3.000 . 4.000 2.675 2.258 2.904 . 0 0 "[ . 1 . 2]" 1
297 1 40 GLU H 1 40 GLU HB3 4.500 2.800 6.000 3.642 3.177 4.014 . 0 0 "[ . 1 . 2]" 1
298 1 40 GLU H 1 40 GLU HB2 4.500 2.800 6.000 3.594 3.123 4.058 . 0 0 "[ . 1 . 2]" 1
299 1 40 GLU HB2 1 41 GLY H 4.000 . 4.000 3.723 2.787 4.106 0.106 5 0 "[ . 1 . 2]" 1
300 1 40 GLU HB3 1 41 GLY HA3 4.500 2.800 6.000 5.358 4.351 6.033 0.033 1 0 "[ . 1 . 2]" 1
301 1 41 GLY H 1 41 GLY HA3 . 2.800 3.000 2.845 2.694 2.946 0.106 20 0 "[ . 1 . 2]" 1
302 1 41 GLY H 1 41 GLY HA2 . 2.800 3.000 2.760 2.632 2.910 0.168 7 0 "[ . 1 . 2]" 1
303 1 41 GLY HA2 1 42 VAL MG1 4.500 2.800 6.000 4.018 3.725 5.050 . 0 0 "[ . 1 . 2]" 1
304 1 41 GLY HA3 1 42 VAL H 4.000 . 5.500 2.651 2.328 2.961 . 0 0 "[ . 1 . 2]" 1
305 1 41 GLY HA2 1 42 VAL H 3.000 . 4.000 2.524 2.235 2.883 . 0 0 "[ . 1 . 2]" 1
306 1 41 GLY HA3 1 54 VAL QG 4.500 2.800 6.000 2.622 2.283 2.789 0.517 8 1 "[ . + 1 . 2]" 1
307 1 41 GLY HA2 1 54 VAL QG 4.500 2.800 5.500 3.786 3.482 3.946 . 0 0 "[ . 1 . 2]" 1
308 1 41 GLY HA3 1 56 GLU HB2 4.500 2.800 6.000 4.728 2.853 5.885 . 0 0 "[ . 1 . 2]" 1
309 1 41 GLY HA2 1 56 GLU HB2 4.500 2.800 6.000 4.538 2.799 5.861 0.001 14 0 "[ . 1 . 2]" 1
310 1 42 VAL HA 1 42 VAL MG1 2.500 . 3.000 2.186 2.088 2.286 . 0 0 "[ . 1 . 2]" 1
311 1 42 VAL HA 1 43 TRP HB2 4.500 2.800 6.000 4.114 4.071 4.146 . 0 0 "[ . 1 . 2]" 1
312 1 42 VAL HA 1 43 TRP HD1 4.000 . 5.500 4.381 4.262 4.590 . 0 0 "[ . 1 . 2]" 1
313 1 42 VAL HA 1 43 TRP H 2.500 . 3.000 2.142 2.123 2.157 . 0 0 "[ . 1 . 2]" 1
314 1 42 VAL H 1 42 VAL HB 3.000 . 4.000 3.598 3.128 3.652 . 0 0 "[ . 1 . 2]" 1
315 1 43 TRP HA 1 43 TRP HB2 4.500 2.800 6.000 2.934 2.921 2.946 . 0 0 "[ . 1 . 2]" 1
316 1 43 TRP HB3 1 43 TRP HD1 4.500 2.800 5.500 3.834 3.819 3.842 . 0 0 "[ . 1 . 2]" 1
317 1 43 TRP HB2 1 43 TRP HD1 4.500 2.800 5.500 2.688 2.663 2.703 0.137 4 0 "[ . 1 . 2]" 1
318 1 43 TRP HB3 1 43 TRP HE3 4.500 2.800 5.500 2.626 2.611 2.660 0.189 18 0 "[ . 1 . 2]" 1
319 1 43 TRP HB2 1 43 TRP HE3 4.500 2.800 5.500 4.147 4.132 4.173 . 0 0 "[ . 1 . 2]" 1
320 1 43 TRP H 1 43 TRP HB3 . . 3.000 3.332 3.304 3.352 0.352 2 0 "[ . 1 . 2]" 1
321 1 43 TRP H 1 43 TRP HB2 3.000 . 4.000 2.027 2.002 2.060 . 0 0 "[ . 1 . 2]" 1
322 1 43 TRP HB2 1 54 VAL HB 4.500 2.800 6.000 6.158 6.125 6.195 0.195 10 0 "[ . 1 . 2]" 1
323 1 44 THR HA 1 45 TYR H . . 3.000 2.311 2.270 2.378 . 0 0 "[ . 1 . 2]" 1
324 1 44 THR HA 1 44 THR HB 3.000 . 4.000 2.571 2.396 2.851 . 0 0 "[ . 1 . 2]" 1
325 1 44 THR HB 1 45 TYR H 3.000 . 3.000 2.733 2.521 2.961 . 0 0 "[ . 1 . 2]" 1
326 1 44 THR HA 1 44 THR MG 3.000 . 4.000 2.262 2.100 2.501 . 0 0 "[ . 1 . 2]" 1
327 1 44 THR HA 1 45 TYR HB3 4.500 2.800 6.000 4.255 4.184 4.298 . 0 0 "[ . 1 . 2]" 1
328 1 45 TYR HA 1 45 TYR HB2 3.000 . 4.000 2.330 2.299 2.345 . 0 0 "[ . 1 . 2]" 1
329 1 45 TYR H 1 45 TYR HB3 . 2.800 4.000 2.705 2.693 2.713 0.107 18 0 "[ . 1 . 2]" 1
330 1 45 TYR H 1 45 TYR HB2 4.000 . 4.000 3.509 3.468 3.591 . 0 0 "[ . 1 . 2]" 1
331 1 45 TYR HB2 1 46 LYS H 4.500 2.800 6.000 3.834 3.738 4.032 . 0 0 "[ . 1 . 2]" 1
332 1 45 TYR HB2 1 51 THR HA 4.500 2.800 6.000 6.054 6.033 6.081 0.081 9 0 "[ . 1 . 2]" 1
333 1 45 TYR HB2 1 52 PHE HA 4.500 2.800 6.000 2.781 2.759 2.801 0.041 9 0 "[ . 1 . 2]" 1
334 1 45 TYR HB3 1 52 PHE QD 4.500 2.800 6.000 4.152 4.111 4.209 . 0 0 "[ . 1 . 2]" 1
335 1 45 TYR HB2 1 52 PHE QD 4.500 2.800 6.000 2.891 2.864 2.930 . 0 0 "[ . 1 . 2]" 1
336 1 46 LYS HA 1 46 LYS HB2 3.000 . 4.000 2.995 2.516 3.024 . 0 0 "[ . 1 . 2]" 1
337 1 46 LYS HA 1 46 LYS HE3 4.000 . 5.500 4.832 3.373 5.502 0.002 7 0 "[ . 1 . 2]" 1
338 1 46 LYS HA 1 47 ASP HB2 4.500 2.800 6.000 4.487 4.451 4.694 . 0 0 "[ . 1 . 2]" 1
339 1 46 LYS HA 1 47 ASP H 2.500 . 3.000 2.187 2.177 2.196 . 0 0 "[ . 1 . 2]" 1
340 1 46 LYS HB3 1 46 LYS HE3 4.500 2.800 6.000 4.092 2.944 5.472 . 0 0 "[ . 1 . 2]" 1
341 1 46 LYS HB2 1 46 LYS HE3 4.500 2.800 6.000 4.252 3.397 5.477 . 0 0 "[ . 1 . 2]" 1
342 1 46 LYS H 1 46 LYS HB3 4.000 . 4.000 3.700 3.124 3.749 . 0 0 "[ . 1 . 2]" 1
343 1 46 LYS H 1 46 LYS HB2 4.000 . 4.000 2.717 2.609 3.701 . 0 0 "[ . 1 . 2]" 1
344 1 46 LYS HB3 1 47 ASP H 4.500 2.800 6.000 3.158 3.074 4.038 . 0 0 "[ . 1 . 2]" 1
345 1 46 LYS HB2 1 47 ASP H . 2.800 4.000 3.924 3.099 4.034 0.034 3 0 "[ . 1 . 2]" 1
346 1 45 TYR QE 1 47 ASP HA 4.500 2.800 6.000 3.185 3.067 3.329 . 0 0 "[ . 1 . 2]" 1
347 1 47 ASP HA 1 47 ASP HB3 4.000 2.800 5.500 3.028 3.027 3.029 . 0 0 "[ . 1 . 2]" 1
348 1 45 TYR QE 1 47 ASP HB3 4.500 2.800 6.000 4.829 4.636 5.309 . 0 0 "[ . 1 . 2]" 1
349 1 45 TYR QE 1 47 ASP HB2 4.500 2.800 6.000 3.212 2.960 3.859 . 0 0 "[ . 1 . 2]" 1
350 1 47 ASP H 1 47 ASP HB3 . . 3.000 2.508 2.436 2.535 . 0 0 "[ . 1 . 2]" 1
351 1 47 ASP H 1 47 ASP HB2 . 2.800 3.000 2.762 2.703 2.784 0.097 7 0 "[ . 1 . 2]" 1
352 1 48 GLU QB 1 49 ILE H 4.000 . 4.000 2.742 1.940 3.226 . 0 0 "[ . 1 . 2]" 1
353 1 49 ILE HA 1 49 ILE HB 3.000 . 4.000 2.456 2.419 2.540 . 0 0 "[ . 1 . 2]" 1
354 1 49 ILE HA 1 49 ILE MD 4.000 . 5.500 3.454 3.383 3.498 . 0 0 "[ . 1 . 2]" 1
355 1 49 ILE HA 1 49 ILE MG 2.500 . 3.000 2.335 2.229 2.406 . 0 0 "[ . 1 . 2]" 1
356 1 49 ILE HA 1 50 LYS H . 2.800 4.000 3.095 2.930 3.276 . 0 0 "[ . 1 . 2]" 1
357 1 49 ILE H 1 49 ILE HB . 2.800 4.000 3.889 3.774 3.952 . 0 0 "[ . 1 . 2]" 1
358 1 49 ILE MD 1 49 ILE MG 2.500 . 3.000 1.816 1.703 1.953 0.097 18 0 "[ . 1 . 2]" 1
359 1 49 ILE H 1 49 ILE MD 3.000 . 3.000 1.965 1.913 2.083 . 0 0 "[ . 1 . 2]" 1
360 1 49 ILE H 1 49 ILE MG 3.000 . 4.000 3.062 2.959 3.280 . 0 0 "[ . 1 . 2]" 1
361 1 3 TYR QD 1 50 LYS HA 4.000 . 5.500 4.883 4.807 4.920 . 0 0 "[ . 1 . 2]" 1
362 1 45 TYR QE 1 50 LYS HA 4.000 . 5.500 2.094 1.951 2.242 . 0 0 "[ . 1 . 2]" 1
363 1 50 LYS HA 1 50 LYS QE 4.000 . 5.500 4.347 3.473 4.898 . 0 0 "[ . 1 . 2]" 1
364 1 50 LYS H 1 50 LYS HA 3.000 . 3.000 2.280 2.270 2.286 . 0 0 "[ . 1 . 2]" 1
365 1 50 LYS QB 1 50 LYS QE 4.000 . 5.500 3.402 2.465 3.652 . 0 0 "[ . 1 . 2]" 1
366 1 3 TYR HA 1 51 THR HA 4.500 2.800 6.000 3.982 3.784 4.157 . 0 0 "[ . 1 . 2]" 1
367 1 4 LYS HB2 1 51 THR HA 4.000 . 5.500 3.457 3.140 4.121 . 0 0 "[ . 1 . 2]" 1
368 1 4 LYS H 1 51 THR HA 4.000 . 4.000 2.222 2.101 2.363 . 0 0 "[ . 1 . 2]" 1
369 1 50 LYS H 1 51 THR HA 4.500 2.800 6.000 5.549 5.477 5.576 . 0 0 "[ . 1 . 2]" 1
370 1 51 THR HA 1 51 THR HB 4.500 2.800 6.000 2.982 2.723 3.024 0.077 13 0 "[ . 1 . 2]" 1
371 1 51 THR HA 1 51 THR MG 3.000 . 4.000 2.475 2.038 3.149 . 0 0 "[ . 1 . 2]" 1
372 1 51 THR HA 1 52 PHE QB 4.500 2.800 6.000 4.025 4.002 4.060 . 0 0 "[ . 1 . 2]" 1
373 1 51 THR H 1 51 THR HB 4.000 . 4.000 2.933 2.799 3.590 . 0 0 "[ . 1 . 2]" 1
374 1 45 TYR HA 1 52 PHE HA 4.000 . 5.500 2.039 1.966 2.180 . 0 0 "[ . 1 . 2]" 1
375 1 45 TYR QE 1 52 PHE HA 4.500 2.800 6.000 4.861 4.778 5.166 . 0 0 "[ . 1 . 2]" 1
376 1 46 LYS H 1 52 PHE HA 4.500 2.800 5.500 3.367 3.148 3.566 . 0 0 "[ . 1 . 2]" 1
377 1 52 PHE HA 1 52 PHE QD 4.000 . 5.500 2.990 2.968 3.018 . 0 0 "[ . 1 . 2]" 1
378 1 52 PHE HA 1 53 THR H 3.000 . 3.000 2.204 2.191 2.215 . 0 0 "[ . 1 . 2]" 1
379 1 5 LEU QD 1 52 PHE QB 4.000 2.800 5.500 1.732 1.724 1.741 1.076 12 20 [***-*******+********] 1
380 1 43 TRP HZ3 1 52 PHE QB 4.500 2.800 6.000 2.932 2.743 3.243 0.057 15 0 "[ . 1 . 2]" 1
381 1 45 TYR HA 1 52 PHE QB 4.500 2.800 6.000 4.191 4.116 4.297 . 0 0 "[ . 1 . 2]" 1
382 1 52 PHE QB 1 53 THR H 4.000 2.800 4.000 3.086 3.061 3.115 . 0 0 "[ . 1 . 2]" 1
383 1 53 THR HA 1 53 THR HB 4.000 2.800 5.500 3.013 2.974 3.022 . 0 0 "[ . 1 . 2]" 1
384 1 53 THR H 1 53 THR HA . 2.800 4.000 2.922 2.919 2.924 . 0 0 "[ . 1 . 2]" 1
385 1 53 THR HA 1 54 VAL H 3.000 . 3.000 2.197 2.182 2.211 . 0 0 "[ . 1 . 2]" 1
386 1 44 THR HA 1 53 THR HB 4.500 2.800 6.000 5.768 5.642 6.006 0.006 7 0 "[ . 1 . 2]" 1
387 1 53 THR H 1 53 THR HB 4.000 . 4.000 2.939 2.859 3.136 . 0 0 "[ . 1 . 2]" 1
388 1 53 THR HB 1 54 VAL H 4.500 2.800 5.500 3.890 3.712 3.979 . 0 0 "[ . 1 . 2]" 1
389 1 42 VAL H 1 54 VAL HA 4.500 2.800 6.000 4.585 4.301 4.835 . 0 0 "[ . 1 . 2]" 1
390 1 43 TRP HA 1 54 VAL HA 3.000 . 4.000 2.579 2.507 2.638 . 0 0 "[ . 1 . 2]" 1
391 1 43 TRP HB3 1 54 VAL HA 4.500 2.800 6.000 5.268 5.191 5.346 . 0 0 "[ . 1 . 2]" 1
392 1 43 TRP HD1 1 54 VAL HA 4.500 2.800 6.000 5.097 4.989 5.255 . 0 0 "[ . 1 . 2]" 1
393 1 43 TRP H 1 54 VAL HA 4.500 2.800 6.000 4.649 4.535 4.754 . 0 0 "[ . 1 . 2]" 1
394 1 54 VAL HA 1 54 VAL HB 4.000 2.800 5.500 2.787 2.775 2.802 0.025 14 0 "[ . 1 . 2]" 1
395 1 54 VAL HA 1 54 VAL QG . 2.800 4.000 2.100 2.090 2.107 0.710 7 20 [****-*+*************] 1
396 1 5 LEU QD 1 54 VAL HB 4.000 . 5.500 3.614 3.565 3.652 . 0 0 "[ . 1 . 2]" 1
397 1 43 TRP HE1 1 54 VAL HB 4.500 2.800 6.000 4.513 4.420 4.596 . 0 0 "[ . 1 . 2]" 1
398 1 54 VAL H 1 54 VAL HB . 2.800 4.000 2.697 2.688 2.706 0.112 2 0 "[ . 1 . 2]" 1
399 1 43 TRP HD1 1 54 VAL QG 4.500 2.800 6.000 2.486 2.430 2.527 0.370 8 0 "[ . 1 . 2]" 1
400 1 53 THR HA 1 54 VAL QG 5.000 3.300 6.000 4.354 4.339 4.370 . 0 0 "[ . 1 . 2]" 1
401 1 54 VAL MG1 1 54 VAL MG2 3.000 2.800 3.000 2.083 2.078 2.089 0.722 11 20 [**********+*****-***] 1
402 1 54 VAL H 1 54 VAL QG 4.000 . 4.000 2.897 2.869 2.932 . 0 0 "[ . 1 . 2]" 1
403 1 42 VAL HB 1 55 THR HB 4.000 . 5.500 4.435 2.873 4.802 . 0 0 "[ . 1 . 2]" 1
404 1 42 VAL MG1 1 55 THR HB 4.500 2.800 6.000 3.898 3.451 4.240 . 0 0 "[ . 1 . 2]" 1
405 1 55 THR H 1 55 THR HB 4.000 . 4.000 3.077 2.704 3.269 . 0 0 "[ . 1 . 2]" 1
406 1 55 THR HB 1 56 GLU H 4.000 . 4.000 3.592 3.237 4.014 0.014 16 0 "[ . 1 . 2]" 1
407 1 41 GLY HA2 1 56 GLU HA 4.000 . 5.500 3.561 2.205 5.510 0.010 20 0 "[ . 1 . 2]" 1
408 1 42 VAL H 1 56 GLU HA 4.000 . 5.500 4.096 2.967 5.428 . 0 0 "[ . 1 . 2]" 1
409 1 56 GLU HA 1 56 GLU HB3 3.000 . 4.000 2.591 2.334 3.025 . 0 0 "[ . 1 . 2]" 1
410 1 9 LEU HA 1 56 GLU HB3 4.000 . 5.500 3.104 1.982 5.348 . 0 0 "[ . 1 . 2]" 1
411 1 9 LEU HA 1 56 GLU HB2 4.000 . 5.500 3.802 2.161 5.228 . 0 0 "[ . 1 . 2]" 1
412 1 56 GLU H 1 56 GLU HB3 . 2.800 3.000 2.869 2.770 3.024 0.030 18 0 "[ . 1 . 2]" 1
413 1 56 GLU H 1 56 GLU HB2 4.500 2.800 6.000 3.503 2.786 3.978 0.014 1 0 "[ . 1 . 2]" 1
414 1 18 LYS HB3 1 29 TYR QE 4.000 . 5.500 4.895 4.781 5.145 . 0 0 "[ . 1 . 2]" 1
415 1 18 LYS QG 1 29 TYR QE 4.500 2.800 6.000 5.494 5.371 5.767 . 0 0 "[ . 1 . 2]" 1
416 1 26 ALA MB 1 30 PHE HD1 4.000 . 4.000 4.243 4.222 4.267 0.267 1 0 "[ . 1 . 2]" 1
417 1 29 TYR HB2 1 30 PHE HD1 3.000 . 4.000 4.134 4.110 4.162 0.162 6 0 "[ . 1 . 2]" 1
418 1 30 PHE HB2 1 30 PHE HD1 3.000 . 4.000 3.605 3.584 3.619 . 0 0 "[ . 1 . 2]" 1
419 1 43 TRP H 1 43 TRP HD1 3.000 . 4.000 3.121 2.990 3.277 . 0 0 "[ . 1 . 2]" 1
420 1 43 TRP HA 1 43 TRP HE3 4.500 2.800 6.000 3.662 3.497 3.758 . 0 0 "[ . 1 . 2]" 1
421 1 30 PHE HD2 1 52 PHE QD 4.500 2.800 6.000 2.732 2.716 2.747 0.084 16 0 "[ . 1 . 2]" 1
422 1 30 PHE HD1 1 52 PHE QD 4.500 2.800 6.000 6.098 6.056 6.128 0.128 10 0 "[ . 1 . 2]" 1
423 1 45 TYR HA 1 52 PHE QD 4.500 2.800 6.000 3.863 3.785 3.951 . 0 0 "[ . 1 . 2]" 1
424 1 29 TYR QE 1 33 ILE H 4.500 2.800 6.000 6.173 6.143 6.216 0.216 19 0 "[ . 1 . 2]" 1
425 1 29 TYR QE 1 32 LEU HA 4.500 2.800 6.000 6.230 6.194 6.278 0.278 14 0 "[ . 1 . 2]" 1
426 1 2 THR H 1 2 THR MG 3.000 . 4.000 3.259 1.969 3.945 . 0 0 "[ . 1 . 2]" 1
427 1 2 THR HA 1 3 TYR H 2.500 . 3.000 2.145 2.128 2.199 . 0 0 "[ . 1 . 2]" 1
428 1 2 THR MG 1 3 TYR H 3.000 . 4.000 3.191 2.474 4.023 0.023 7 0 "[ . 1 . 2]" 1
429 1 3 TYR H 1 3 TYR QD 3.000 . 4.000 2.865 2.637 3.103 . 0 0 "[ . 1 . 2]" 1
430 1 3 TYR H 1 17 ILE HB 4.000 . 5.500 4.171 3.890 4.445 . 0 0 "[ . 1 . 2]" 1
431 1 3 TYR H 1 19 GLU HA 3.000 . 4.000 3.090 2.713 3.337 . 0 0 "[ . 1 . 2]" 1
432 1 3 TYR HB2 1 4 LYS H 3.000 . 4.000 3.968 3.824 4.022 0.022 11 0 "[ . 1 . 2]" 1
433 1 4 LYS H 1 4 LYS QG 4.000 . 5.500 3.804 3.403 4.182 . 0 0 "[ . 1 . 2]" 1
434 1 4 LYS H 1 30 PHE QE 3.000 . 4.000 3.971 3.618 4.081 0.081 2 0 "[ . 1 . 2]" 1
435 1 4 LYS H 1 52 PHE QD 4.500 2.800 6.000 5.182 5.082 5.301 . 0 0 "[ . 1 . 2]" 1
436 1 4 LYS H 1 52 PHE H 4.000 . 5.500 3.442 3.365 3.507 . 0 0 "[ . 1 . 2]" 1
437 1 4 LYS HA 1 5 LEU H 2.500 . 3.000 2.181 2.162 2.197 . 0 0 "[ . 1 . 2]" 1
438 1 4 LYS HB3 1 5 LEU H 3.000 . 4.000 3.326 3.053 3.800 . 0 0 "[ . 1 . 2]" 1
439 1 4 LYS QG 1 5 LEU H 3.000 . 4.000 3.373 2.610 3.830 . 0 0 "[ . 1 . 2]" 1
440 1 5 LEU H 1 30 PHE QE 4.000 . 5.500 4.073 3.864 4.165 . 0 0 "[ . 1 . 2]" 1
441 1 5 LEU HB3 1 6 ILE H 3.000 . 4.000 3.756 3.734 3.779 . 0 0 "[ . 1 . 2]" 1
442 1 6 ILE H 1 7 LEU H 4.000 . 5.500 4.051 4.029 4.067 . 0 0 "[ . 1 . 2]" 1
443 1 6 ILE H 1 53 THR HA 3.000 . 4.000 2.540 2.477 2.598 . 0 0 "[ . 1 . 2]" 1
444 1 7 LEU H 1 7 LEU MD1 2.500 . 3.000 1.909 1.870 1.961 . 0 0 "[ . 1 . 2]" 1
445 1 7 LEU H 1 14 GLU H 4.000 . 5.500 2.706 2.520 3.057 . 0 0 "[ . 1 . 2]" 1
446 1 7 LEU HA 1 8 ASN H 2.500 . 3.000 2.147 2.123 2.192 . 0 0 "[ . 1 . 2]" 1
447 1 7 LEU HB2 1 8 ASN H 3.000 . 4.000 4.009 3.934 4.058 0.058 9 0 "[ . 1 . 2]" 1
448 1 8 ASN H 1 9 LEU H 4.000 . 5.500 3.956 3.312 4.427 . 0 0 "[ . 1 . 2]" 1
449 1 8 ASN H 1 54 VAL HB 3.000 . 4.000 4.159 4.134 4.194 0.194 18 0 "[ . 1 . 2]" 1
450 1 8 ASN H 1 54 VAL H 3.000 . 4.000 3.561 3.448 3.817 . 0 0 "[ . 1 . 2]" 1
451 1 8 ASN HA 1 9 LEU H 2.500 . 3.000 2.191 2.127 2.409 . 0 0 "[ . 1 . 2]" 1
452 1 9 LEU H 1 9 LEU MD1 3.000 . 4.000 3.760 2.502 4.090 0.090 10 0 "[ . 1 . 2]" 1
453 1 9 LEU H 1 9 LEU HG 3.000 . 4.000 3.597 2.658 4.062 0.062 14 0 "[ . 1 . 2]" 1
454 1 9 LEU H 1 14 GLU H 4.000 . 5.500 5.450 5.290 5.520 0.020 1 0 "[ . 1 . 2]" 1
455 1 10 LYS H 1 10 LYS QG 3.000 . 4.000 3.748 3.195 4.023 0.023 8 0 "[ . 1 . 2]" 1
456 1 10 LYS H 1 11 GLN H 3.000 . 4.000 3.067 2.311 3.858 . 0 0 "[ . 1 . 2]" 1
457 1 11 GLN H 1 11 GLN HB2 2.500 . 3.000 2.835 2.377 3.081 0.081 14 0 "[ . 1 . 2]" 1
458 1 11 GLN H 1 12 ALA H 3.000 . 3.000 2.476 1.973 2.891 . 0 0 "[ . 1 . 2]" 1
459 1 11 GLN HB2 1 12 ALA H 3.000 . 4.000 3.046 1.990 4.096 0.096 8 0 "[ . 1 . 2]" 1
460 1 12 ALA H 1 13 LYS H 4.000 . 5.500 4.385 4.096 4.639 . 0 0 "[ . 1 . 2]" 1
461 1 13 LYS H 1 13 LYS QG 2.500 . 3.000 2.090 1.959 2.382 . 0 0 "[ . 1 . 2]" 1
462 1 7 LEU HA 1 14 GLU H 4.000 . 5.500 4.612 4.530 4.736 . 0 0 "[ . 1 . 2]" 1
463 1 8 ASN H 1 14 GLU H 4.000 . 5.500 5.218 5.077 5.270 . 0 0 "[ . 1 . 2]" 1
464 1 14 GLU HA 1 15 GLU H 2.500 . 3.000 2.344 2.240 2.358 . 0 0 "[ . 1 . 2]" 1
465 1 5 LEU HB3 1 16 ALA H 3.000 . 4.000 2.673 2.524 2.858 . 0 0 "[ . 1 . 2]" 1
466 1 6 ILE HA 1 16 ALA H 4.500 2.800 6.000 4.403 4.223 4.548 . 0 0 "[ . 1 . 2]" 1
467 1 16 ALA HA 1 17 ILE H 2.500 . 3.000 2.223 2.210 2.231 . 0 0 "[ . 1 . 2]" 1
468 1 16 ALA H 1 17 ILE H 3.000 . 4.000 4.177 4.163 4.206 0.206 19 0 "[ . 1 . 2]" 1
469 1 17 ILE H 1 17 ILE MG 3.000 . 4.000 3.415 3.323 3.546 . 0 0 "[ . 1 . 2]" 1
470 1 17 ILE H 1 30 PHE QE 4.000 . 5.500 3.581 3.401 3.669 . 0 0 "[ . 1 . 2]" 1
471 1 18 LYS H 1 18 LYS QD 3.000 . 4.000 3.889 3.535 4.006 0.006 1 0 "[ . 1 . 2]" 1
472 1 18 LYS H 1 19 GLU H 4.000 . 5.500 4.161 3.888 4.360 . 0 0 "[ . 1 . 2]" 1
473 1 18 LYS H 1 30 PHE HD1 4.000 . 5.500 5.578 5.502 5.625 0.125 11 0 "[ . 1 . 2]" 1
474 1 18 LYS H 1 30 PHE QE 3.000 . 4.000 3.204 3.166 3.240 . 0 0 "[ . 1 . 2]" 1
475 1 18 LYS HB3 1 19 GLU H 3.000 . 4.000 3.415 2.961 3.815 . 0 0 "[ . 1 . 2]" 1
476 1 19 GLU H 1 19 GLU HA 3.000 . 4.000 2.913 2.850 2.945 . 0 0 "[ . 1 . 2]" 1
477 1 2 THR HA 1 20 ALA H 3.000 . 4.000 3.912 3.402 4.325 0.325 19 0 "[ . 1 . 2]" 1
478 1 3 TYR QD 1 20 ALA H 3.000 . 4.000 4.078 3.536 4.328 0.328 10 0 "[ . 1 . 2]" 1
479 1 19 GLU QB 1 20 ALA H 3.000 . 4.000 3.674 3.403 3.859 . 0 0 "[ . 1 . 2]" 1
480 1 19 GLU H 1 20 ALA H 4.000 . 5.500 4.312 4.154 4.484 . 0 0 "[ . 1 . 2]" 1
481 1 20 ALA H 1 20 ALA HA 3.000 . 4.000 2.869 2.796 2.943 . 0 0 "[ . 1 . 2]" 1
482 1 20 ALA HA 1 21 VAL H 2.500 . 3.000 2.441 2.185 2.649 . 0 0 "[ . 1 . 2]" 1
483 1 21 VAL H 1 22 ASP H 3.000 . 3.000 2.329 1.999 2.578 . 0 0 "[ . 1 . 2]" 1
484 1 22 ASP H 1 22 ASP HA 3.000 . 4.000 2.907 2.827 2.940 . 0 0 "[ . 1 . 2]" 1
485 1 22 ASP H 1 22 ASP QB 3.000 . 4.000 2.348 2.141 2.595 . 0 0 "[ . 1 . 2]" 1
486 1 22 ASP HA 1 23 ALA H 2.500 . 3.000 2.682 2.211 3.017 0.017 8 0 "[ . 1 . 2]" 1
487 1 22 ASP H 1 23 ALA H 3.000 . 4.000 4.112 4.050 4.146 0.146 14 0 "[ . 1 . 2]" 1
488 1 23 ALA HA 1 24 GLY H 3.000 . 4.000 3.524 3.486 3.550 . 0 0 "[ . 1 . 2]" 1
489 1 23 ALA MB 1 24 GLY H 3.000 . 4.000 2.657 2.456 2.864 . 0 0 "[ . 1 . 2]" 1
490 1 24 GLY H 1 25 ILE H 3.000 . 3.000 2.747 2.657 2.796 . 0 0 "[ . 1 . 2]" 1
491 1 25 ILE H 1 26 ALA H 3.000 . 4.000 2.609 2.524 2.701 . 0 0 "[ . 1 . 2]" 1
492 1 20 ALA MB 1 26 ALA H 3.000 . 4.000 3.826 3.354 4.222 0.222 20 0 "[ . 1 . 2]" 1
493 1 26 ALA H 1 27 GLU QG 3.000 . 4.000 3.892 3.767 3.995 . 0 0 "[ . 1 . 2]" 1
494 1 26 ALA H 1 27 GLU H 3.000 . 4.000 2.723 2.632 2.761 . 0 0 "[ . 1 . 2]" 1
495 1 26 ALA H 1 28 LYS H 3.000 . 4.000 3.973 3.918 4.018 0.018 19 0 "[ . 1 . 2]" 1
496 1 27 GLU H 1 28 LYS H 3.000 . 4.000 2.678 2.571 2.733 . 0 0 "[ . 1 . 2]" 1
497 1 27 GLU H 1 52 PHE QE 3.000 . 4.000 3.845 3.690 4.009 0.009 19 0 "[ . 1 . 2]" 1
498 1 26 ALA MB 1 28 LYS H 4.000 . 5.500 4.298 4.213 4.375 . 0 0 "[ . 1 . 2]" 1
499 1 28 LYS H 1 28 LYS QE 3.000 . 4.000 3.977 3.827 4.032 0.032 7 0 "[ . 1 . 2]" 1
500 1 28 LYS H 1 28 LYS QG 2.500 . 3.000 2.339 2.202 2.526 . 0 0 "[ . 1 . 2]" 1
501 1 28 LYS H 1 30 PHE H 4.500 2.800 6.000 3.845 3.780 3.954 . 0 0 "[ . 1 . 2]" 1
502 1 28 LYS QG 1 29 TYR H 3.000 . 4.000 4.064 4.005 4.153 0.153 19 0 "[ . 1 . 2]" 1
503 1 28 LYS H 1 29 TYR H 4.000 . 5.500 2.617 2.561 2.674 . 0 0 "[ . 1 . 2]" 1
504 1 29 TYR H 1 30 PHE H 3.000 . 4.000 2.277 2.197 2.387 . 0 0 "[ . 1 . 2]" 1
505 1 30 PHE H 1 30 PHE HD2 3.000 . 4.000 4.034 4.007 4.084 0.084 19 0 "[ . 1 . 2]" 1
506 1 30 PHE H 1 30 PHE HD1 3.000 . 4.000 3.170 3.091 3.263 . 0 0 "[ . 1 . 2]" 1
507 1 30 PHE H 1 32 LEU H 2.500 . 3.000 3.425 3.406 3.461 0.461 5 0 "[ . 1 . 2]" 1
508 1 28 LYS HA 1 31 LYS H 4.000 . 5.500 3.659 3.536 3.715 . 0 0 "[ . 1 . 2]" 1
509 1 30 PHE HB2 1 31 LYS H 3.000 . 4.000 2.612 2.527 2.755 . 0 0 "[ . 1 . 2]" 1
510 1 31 LYS H 1 31 LYS QG 3.000 . 4.000 2.260 2.145 2.380 . 0 0 "[ . 1 . 2]" 1
511 1 31 LYS H 1 32 LEU H 3.000 . 4.000 2.259 2.147 2.349 . 0 0 "[ . 1 . 2]" 1
512 1 31 LYS H 1 43 TRP HZ3 4.000 . 5.500 4.303 4.207 4.368 . 0 0 "[ . 1 . 2]" 1
513 1 32 LEU H 1 32 LEU MD1 3.000 . 4.000 3.685 2.778 4.157 0.157 15 0 "[ . 1 . 2]" 1
514 1 32 LEU HA 1 33 ILE H 4.500 2.800 6.000 3.563 3.546 3.581 . 0 0 "[ . 1 . 2]" 1
515 1 33 ILE H 1 33 ILE MD 3.000 . 4.000 4.100 4.089 4.114 0.114 8 0 "[ . 1 . 2]" 1
516 1 33 ILE H 1 34 ALA H 3.000 . 4.000 2.353 2.286 2.437 . 0 0 "[ . 1 . 2]" 1
517 1 34 ALA H 1 43 TRP HZ2 3.000 . 4.000 4.111 4.061 4.161 0.161 19 0 "[ . 1 . 2]" 1
518 1 32 LEU HA 1 35 ASN H 3.000 . 4.000 4.025 3.951 4.055 0.055 14 0 "[ . 1 . 2]" 1
519 1 34 ALA HA 1 35 ASN H 3.000 . 4.000 3.494 3.470 3.526 . 0 0 "[ . 1 . 2]" 1
520 1 34 ALA MB 1 35 ASN H 3.000 . 4.000 2.735 2.624 2.819 . 0 0 "[ . 1 . 2]" 1
521 1 35 ASN H 1 35 ASN HA 3.000 . 4.000 2.890 2.863 2.908 . 0 0 "[ . 1 . 2]" 1
522 1 35 ASN H 1 35 ASN QB 2.500 . 3.000 2.267 2.132 2.326 . 0 0 "[ . 1 . 2]" 1
523 1 36 ALA HA 1 37 LYS H 4.000 . 5.500 3.499 3.459 3.571 . 0 0 "[ . 1 . 2]" 1
524 1 37 LYS H 1 37 LYS HA 3.000 . 4.000 2.893 2.780 2.919 . 0 0 "[ . 1 . 2]" 1
525 1 37 LYS H 1 37 LYS QG 2.500 . 3.000 2.866 2.420 3.043 0.043 13 0 "[ . 1 . 2]" 1
526 1 37 LYS H 1 38 THR H 3.000 . 3.000 2.505 2.325 2.908 . 0 0 "[ . 1 . 2]" 1
527 1 37 LYS QB 1 38 THR H 3.000 . 4.000 2.355 2.220 2.551 . 0 0 "[ . 1 . 2]" 1
528 1 40 GLU HA 1 41 GLY H 2.500 . 3.000 2.212 2.138 2.827 . 0 0 "[ . 1 . 2]" 1
529 1 40 GLU HB3 1 41 GLY H 3.000 . 4.000 3.657 2.038 4.060 0.060 7 0 "[ . 1 . 2]" 1
530 1 40 GLU H 1 41 GLY H 3.000 . 4.000 4.083 3.928 4.241 0.241 15 0 "[ . 1 . 2]" 1
531 1 42 VAL H 1 42 VAL MG1 3.000 . 4.000 2.687 2.425 3.634 . 0 0 "[ . 1 . 2]" 1
532 1 42 VAL HB 1 43 TRP H 4.000 . 5.500 3.692 3.516 3.899 . 0 0 "[ . 1 . 2]" 1
533 1 42 VAL MG1 1 43 TRP H 3.000 . 4.000 3.942 3.130 4.062 0.062 4 0 "[ . 1 . 2]" 1
534 1 43 TRP H 1 43 TRP HE1 4.500 2.800 6.000 5.562 5.439 5.713 . 0 0 "[ . 1 . 2]" 1
535 1 41 GLY HA3 1 43 TRP HE1 4.500 2.800 6.000 5.385 5.150 5.679 . 0 0 "[ . 1 . 2]" 1
536 1 41 GLY H 1 43 TRP HE1 4.500 2.800 6.000 4.712 3.151 5.958 . 0 0 "[ . 1 . 2]" 1
537 1 43 TRP HE1 1 54 VAL QG 3.000 . 4.000 2.470 2.396 2.559 . 0 0 "[ . 1 . 2]" 1
538 1 43 TRP HA 1 44 THR H 2.500 . 3.000 2.164 2.145 2.179 . 0 0 "[ . 1 . 2]" 1
539 1 43 TRP HB3 1 44 THR H 3.000 . 4.000 3.424 3.319 3.641 . 0 0 "[ . 1 . 2]" 1
540 1 44 THR H 1 44 THR HA 3.000 . 4.000 2.914 2.911 2.928 . 0 0 "[ . 1 . 2]" 1
541 1 44 THR H 1 44 THR MG 3.000 . 4.000 3.350 2.925 3.870 . 0 0 "[ . 1 . 2]" 1
542 1 44 THR H 1 45 TYR H 4.500 2.800 6.000 4.380 4.357 4.420 . 0 0 "[ . 1 . 2]" 1
543 1 44 THR H 1 54 VAL HA 3.000 . 4.000 3.304 3.105 3.426 . 0 0 "[ . 1 . 2]" 1
544 1 44 THR H 1 54 VAL QG 4.000 . 5.500 3.443 3.310 3.547 . 0 0 "[ . 1 . 2]" 1
545 1 44 THR MG 1 45 TYR H 3.000 . 4.000 3.552 2.600 3.980 . 0 0 "[ . 1 . 2]" 1
546 1 45 TYR HA 1 46 LYS H 2.500 . 3.000 2.207 2.135 2.216 . 0 0 "[ . 1 . 2]" 1
547 1 46 LYS H 1 46 LYS HE3 4.000 . 5.500 4.923 3.618 5.511 0.011 17 0 "[ . 1 . 2]" 1
548 1 46 LYS H 1 46 LYS HE2 4.500 2.800 6.000 5.291 3.771 6.002 0.002 5 0 "[ . 1 . 2]" 1
549 1 46 LYS H 1 46 LYS QG 4.000 . 5.500 2.463 1.939 3.325 . 0 0 "[ . 1 . 2]" 1
550 1 46 LYS H 1 47 ASP H 4.000 2.800 5.500 4.472 4.445 4.509 . 0 0 "[ . 1 . 2]" 1
551 1 46 LYS H 1 51 THR H 4.000 . 5.500 2.696 2.496 3.704 . 0 0 "[ . 1 . 2]" 1
552 1 45 TYR QE 1 47 ASP H 4.000 . 5.500 4.581 4.473 4.714 . 0 0 "[ . 1 . 2]" 1
553 1 47 ASP H 1 48 GLU H 3.000 . 4.000 2.285 2.164 3.542 . 0 0 "[ . 1 . 2]" 1
554 1 47 ASP HB2 1 48 GLU H 3.000 . 4.000 4.008 3.405 4.074 0.074 3 0 "[ . 1 . 2]" 1
555 1 48 GLU H 1 48 GLU HA 3.000 . 4.000 2.719 2.269 2.761 . 0 0 "[ . 1 . 2]" 1
556 1 48 GLU H 1 48 GLU QB 3.000 . 4.000 2.265 2.043 3.220 . 0 0 "[ . 1 . 2]" 1
557 1 48 GLU H 1 48 GLU QG 3.000 . 4.000 3.393 2.034 4.002 0.002 20 0 "[ . 1 . 2]" 1
558 1 48 GLU H 1 49 ILE H 3.000 . 4.000 2.895 2.770 4.029 0.029 7 0 "[ . 1 . 2]" 1
559 1 48 GLU HA 1 49 ILE H 3.000 . 4.000 3.513 3.483 3.566 . 0 0 "[ . 1 . 2]" 1
560 1 49 ILE H 1 50 LYS H 2.500 . 3.000 2.016 1.943 2.332 . 0 0 "[ . 1 . 2]" 1
561 1 49 ILE MD 1 50 LYS H 3.000 . 4.000 3.401 3.289 3.698 . 0 0 "[ . 1 . 2]" 1
562 1 50 LYS H 1 50 LYS QB 3.000 . 4.000 3.338 3.290 3.378 . 0 0 "[ . 1 . 2]" 1
563 1 50 LYS H 1 50 LYS QG 2.500 . 3.000 2.558 2.328 2.904 . 0 0 "[ . 1 . 2]" 1
564 1 50 LYS H 1 51 THR H 3.000 . 4.000 3.297 3.122 3.411 . 0 0 "[ . 1 . 2]" 1
565 1 45 TYR QE 1 51 THR H 4.000 . 5.500 2.550 2.084 2.762 . 0 0 "[ . 1 . 2]" 1
566 1 50 LYS HA 1 51 THR H 3.000 . 4.000 2.361 2.225 2.433 . 0 0 "[ . 1 . 2]" 1
567 1 50 LYS QB 1 51 THR H 4.000 . 5.500 3.833 3.704 3.877 . 0 0 "[ . 1 . 2]" 1
568 1 51 THR H 1 51 THR MG 3.000 . 4.000 3.871 2.895 4.011 0.011 18 0 "[ . 1 . 2]" 1
569 1 51 THR H 1 52 PHE H 4.500 2.800 6.000 4.189 4.110 4.263 . 0 0 "[ . 1 . 2]" 1
570 1 6 ILE H 1 52 PHE H 4.000 . 5.500 4.556 4.413 4.704 . 0 0 "[ . 1 . 2]" 1
571 1 30 PHE QE 1 52 PHE H 3.000 . 4.000 3.311 3.236 3.488 . 0 0 "[ . 1 . 2]" 1
572 1 51 THR MG 1 52 PHE H 3.000 . 4.000 2.751 2.412 3.482 . 0 0 "[ . 1 . 2]" 1
573 1 52 PHE H 1 52 PHE HA 2.500 . 3.000 2.923 2.912 2.936 . 0 0 "[ . 1 . 2]" 1
574 1 52 PHE H 1 52 PHE QB 3.000 . 4.000 2.173 2.137 2.230 . 0 0 "[ . 1 . 2]" 1
575 1 52 PHE H 1 52 PHE QD 3.000 . 4.000 3.324 3.168 3.412 . 0 0 "[ . 1 . 2]" 1
576 1 52 PHE QD 1 53 THR H 4.000 . 5.500 3.164 3.012 3.406 . 0 0 "[ . 1 . 2]" 1
577 1 52 PHE H 1 53 THR H 4.500 2.800 6.000 4.521 4.488 4.540 . 0 0 "[ . 1 . 2]" 1
578 1 53 THR H 1 53 THR MG 3.000 . 4.000 3.987 3.959 4.009 0.009 18 0 "[ . 1 . 2]" 1
579 1 53 THR H 1 54 VAL H 4.500 2.800 6.000 4.345 4.319 4.361 . 0 0 "[ . 1 . 2]" 1
580 1 6 ILE H 1 54 VAL H 3.000 . 4.000 4.021 3.975 4.054 0.054 5 0 "[ . 1 . 2]" 1
581 1 43 TRP HA 1 55 THR H 4.000 . 5.500 4.010 3.853 4.157 . 0 0 "[ . 1 . 2]" 1
582 1 54 VAL HA 1 55 THR H 2.500 . 3.000 2.194 2.140 2.251 . 0 0 "[ . 1 . 2]" 1
583 1 54 VAL QG 1 55 THR H 3.000 . 4.000 2.543 2.321 2.787 . 0 0 "[ . 1 . 2]" 1
584 1 55 THR H 1 55 THR HA 3.000 . 4.000 2.940 2.930 2.947 . 0 0 "[ . 1 . 2]" 1
585 1 55 THR H 1 55 THR MG 3.000 . 4.000 3.850 3.690 3.946 . 0 0 "[ . 1 . 2]" 1
586 1 55 THR HA 1 56 GLU H 2.500 . 3.000 2.213 2.143 2.293 . 0 0 "[ . 1 . 2]" 1
587 1 55 THR MG 1 56 GLU H 3.000 . 4.000 2.621 1.976 3.017 . 0 0 "[ . 1 . 2]" 1
588 1 55 THR H 1 56 GLU H 4.000 . 5.500 4.422 4.195 4.542 . 0 0 "[ . 1 . 2]" 1
589 1 3 TYR QD 1 45 TYR QE 4.000 . 5.500 3.725 3.560 3.969 . 0 0 "[ . 1 . 2]" 1
590 1 3 TYR QD 1 50 LYS QB 4.500 2.800 6.000 2.814 2.759 2.930 0.041 7 0 "[ . 1 . 2]" 1
591 1 3 TYR QD 1 52 PHE QD 2.500 . 3.000 3.002 2.935 3.040 0.040 10 0 "[ . 1 . 2]" 1
592 1 5 LEU HB3 1 30 PHE HD2 4.500 2.800 6.000 6.020 5.925 6.049 0.049 14 0 "[ . 1 . 2]" 1
593 1 5 LEU HB3 1 30 PHE HD1 4.500 2.800 6.000 3.941 3.790 4.039 . 0 0 "[ . 1 . 2]" 1
594 1 18 LYS HB3 1 30 PHE HD1 4.000 . 5.500 5.644 5.626 5.661 0.161 8 0 "[ . 1 . 2]" 1
595 1 26 ALA MB 1 30 PHE HD2 3.000 . 4.000 3.156 2.833 3.290 . 0 0 "[ . 1 . 2]" 1
596 1 29 TYR HB2 1 30 PHE HD2 4.000 . 5.500 5.966 5.908 5.998 0.498 17 0 "[ . 1 . 2]" 1
597 1 3 TYR QD 1 30 PHE HD2 3.000 . 4.000 3.924 3.491 4.042 0.042 17 0 "[ . 1 . 2]" 1
598 1 41 GLY HA2 1 43 TRP HD1 4.000 . 5.500 5.338 4.952 5.564 0.064 4 0 "[ . 1 . 2]" 1
599 1 31 LYS HB3 1 43 TRP HZ2 3.000 . 4.000 3.529 3.431 3.661 . 0 0 "[ . 1 . 2]" 1
600 1 45 TYR HB2 1 52 PHE QE 4.500 2.800 6.000 2.882 2.856 2.931 . 0 0 "[ . 1 . 2]" 1
601 1 30 PHE HD2 1 52 PHE QB 4.000 . 5.500 2.277 2.226 2.372 . 0 0 "[ . 1 . 2]" 1
602 1 30 PHE HD1 1 52 PHE QB 4.000 . 5.500 4.761 4.717 4.792 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 63
_Distance_constraint_stats_list.Viol_count 198
_Distance_constraint_stats_list.Viol_total 199.226
_Distance_constraint_stats_list.Viol_max 0.135
_Distance_constraint_stats_list.Viol_rms 0.0239
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0503
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 THR 0.218 0.033 19 0 "[ . 1 . 2]"
1 3 TYR 1.544 0.108 2 0 "[ . 1 . 2]"
1 4 LYS 1.036 0.072 8 0 "[ . 1 . 2]"
1 5 LEU 0.121 0.025 15 0 "[ . 1 . 2]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 0.517 0.044 17 0 "[ . 1 . 2]"
1 8 ASN 0.082 0.020 18 0 "[ . 1 . 2]"
1 14 GLU 0.517 0.044 17 0 "[ . 1 . 2]"
1 16 ALA 0.121 0.025 15 0 "[ . 1 . 2]"
1 18 LYS 1.544 0.108 2 0 "[ . 1 . 2]"
1 20 ALA 0.218 0.033 19 0 "[ . 1 . 2]"
1 23 ALA 0.597 0.069 8 0 "[ . 1 . 2]"
1 24 GLY 2.374 0.129 7 0 "[ . 1 . 2]"
1 25 ILE 1.974 0.135 6 0 "[ . 1 . 2]"
1 26 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLU 0.597 0.069 8 0 "[ . 1 . 2]"
1 28 LYS 2.374 0.129 7 0 "[ . 1 . 2]"
1 29 TYR 1.984 0.135 6 0 "[ . 1 . 2]"
1 30 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LEU 1.485 0.102 3 0 "[ . 1 . 2]"
1 33 ILE 0.010 0.010 16 0 "[ . 1 . 2]"
1 34 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 1.485 0.102 3 0 "[ . 1 . 2]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 LYS 0.003 0.003 7 0 "[ . 1 . 2]"
1 50 LYS 1.036 0.072 8 0 "[ . 1 . 2]"
1 51 THR 0.003 0.003 7 0 "[ . 1 . 2]"
1 52 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 GLU 0.082 0.020 18 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 23 ALA O 1 27 GLU H 1.800 . 2.500 2.261 2.158 2.309 . 0 0 "[ . 1 . 2]" 2
2 1 23 ALA O 1 27 GLU N 2.800 2.300 3.200 3.225 3.113 3.269 0.069 8 0 "[ . 1 . 2]" 2
3 1 24 GLY O 1 28 LYS H 1.800 . 2.500 2.495 2.456 2.517 0.017 9 0 "[ . 1 . 2]" 2
4 1 24 GLY O 1 28 LYS N 2.800 2.300 3.200 3.315 3.298 3.329 0.129 7 0 "[ . 1 . 2]" 2
5 1 25 ILE O 1 29 TYR H 1.800 . 2.500 2.454 2.391 2.516 0.016 4 0 "[ . 1 . 2]" 2
6 1 25 ILE O 1 29 TYR N 2.800 2.300 3.200 3.297 3.255 3.335 0.135 6 0 "[ . 1 . 2]" 2
7 1 26 ALA O 1 30 PHE H 1.800 . 2.500 1.621 1.534 1.671 . 0 0 "[ . 1 . 2]" 2
8 1 26 ALA O 1 30 PHE N 2.800 2.300 3.200 2.548 2.476 2.585 . 0 0 "[ . 1 . 2]" 2
9 1 27 GLU O 1 31 LYS H 1.800 . 2.500 1.780 1.699 1.970 . 0 0 "[ . 1 . 2]" 2
10 1 27 GLU O 1 31 LYS N 2.800 2.300 3.200 2.631 2.588 2.720 . 0 0 "[ . 1 . 2]" 2
11 1 28 LYS O 1 32 LEU H 1.800 . 2.500 2.196 2.005 2.460 . 0 0 "[ . 1 . 2]" 2
12 1 28 LYS O 1 32 LEU N 2.800 2.300 3.200 2.743 2.540 3.025 . 0 0 "[ . 1 . 2]" 2
13 1 29 TYR O 1 33 ILE H 1.800 . 2.500 1.972 1.785 2.265 . 0 0 "[ . 1 . 2]" 2
14 1 29 TYR O 1 33 ILE N 2.800 2.300 3.200 2.912 2.704 3.210 0.010 16 0 "[ . 1 . 2]" 2
15 1 30 PHE O 1 34 ALA H 1.800 . 2.500 2.003 1.804 2.347 . 0 0 "[ . 1 . 2]" 2
16 1 30 PHE O 1 34 ALA N 2.800 2.300 3.200 2.843 2.654 3.165 . 0 0 "[ . 1 . 2]" 2
17 1 31 LYS O 1 35 ASN H 1.800 . 2.500 2.094 1.846 2.330 . 0 0 "[ . 1 . 2]" 2
18 1 31 LYS O 1 35 ASN N 2.800 2.300 3.200 2.901 2.664 3.117 . 0 0 "[ . 1 . 2]" 2
19 1 32 LEU O 1 36 ALA H 1.800 . 2.500 2.486 2.436 2.515 0.015 19 0 "[ . 1 . 2]" 2
20 1 32 LEU O 1 36 ALA N 2.800 2.300 3.200 3.271 3.241 3.302 0.102 3 0 "[ . 1 . 2]" 2
21 1 33 ILE O 1 37 LYS H 1.800 . 2.500 1.629 1.502 1.747 . 0 0 "[ . 1 . 2]" 2
22 1 33 ILE O 1 37 LYS N 2.800 2.300 3.200 2.515 2.460 2.604 . 0 0 "[ . 1 . 2]" 2
23 1 7 LEU O 1 14 GLU H 1.800 . 2.500 2.303 2.143 2.382 . 0 0 "[ . 1 . 2]" 2
24 1 7 LEU O 1 14 GLU N 2.800 2.300 3.200 3.218 3.087 3.244 0.044 17 0 "[ . 1 . 2]" 2
25 1 7 LEU H 1 14 GLU O 1.800 . 2.500 2.010 1.912 2.134 . 0 0 "[ . 1 . 2]" 2
26 1 7 LEU N 1 14 GLU O 2.800 2.300 3.200 2.964 2.874 3.069 . 0 0 "[ . 1 . 2]" 2
27 1 5 LEU O 1 16 ALA H 1.800 . 2.500 2.445 2.296 2.525 0.025 15 0 "[ . 1 . 2]" 2
28 1 5 LEU O 1 16 ALA N 2.800 2.300 3.200 3.167 3.057 3.211 0.011 4 0 "[ . 1 . 2]" 2
29 1 5 LEU H 1 16 ALA O 1.800 . 2.500 1.676 1.633 1.705 . 0 0 "[ . 1 . 2]" 2
30 1 5 LEU N 1 16 ALA O 2.800 2.300 3.200 2.480 2.445 2.522 . 0 0 "[ . 1 . 2]" 2
31 1 3 TYR O 1 18 LYS H 1.800 . 2.500 2.428 2.380 2.467 . 0 0 "[ . 1 . 2]" 2
32 1 3 TYR O 1 18 LYS N 2.800 2.300 3.200 3.276 3.250 3.308 0.108 2 0 "[ . 1 . 2]" 2
33 1 3 TYR H 1 18 LYS O 1.800 . 2.500 2.033 1.687 2.434 . 0 0 "[ . 1 . 2]" 2
34 1 3 TYR N 1 18 LYS O 2.800 2.300 3.200 2.870 2.576 3.218 0.018 8 0 "[ . 1 . 2]" 2
35 1 1 THR O 1 20 ALA H 1.800 . 2.500 2.167 1.687 2.506 0.006 12 0 "[ . 1 . 2]" 2
36 1 1 THR O 1 20 ALA N 2.800 2.300 3.200 3.032 2.611 3.233 0.033 19 0 "[ . 1 . 2]" 2
37 1 1 THR N 1 20 ALA O 2.800 2.300 3.200 3.031 2.588 3.227 0.027 11 0 "[ . 1 . 2]" 2
38 1 8 ASN H 1 54 VAL O 1.800 . 2.500 2.131 1.977 2.364 . 0 0 "[ . 1 . 2]" 2
39 1 8 ASN N 1 54 VAL O 2.800 2.300 3.200 2.890 2.778 3.039 . 0 0 "[ . 1 . 2]" 2
40 1 8 ASN O 1 56 GLU H 1.800 . 2.500 2.386 2.108 2.513 0.013 1 0 "[ . 1 . 2]" 2
41 1 8 ASN O 1 56 GLU N 2.800 2.300 3.200 2.906 2.588 3.220 0.020 18 0 "[ . 1 . 2]" 2
42 1 6 ILE O 1 54 VAL H 1.800 . 2.500 2.129 2.042 2.185 . 0 0 "[ . 1 . 2]" 2
43 1 6 ILE O 1 54 VAL N 2.800 2.300 3.200 3.080 2.986 3.141 . 0 0 "[ . 1 . 2]" 2
44 1 6 ILE H 1 52 PHE O 1.800 . 2.500 2.099 1.978 2.236 . 0 0 "[ . 1 . 2]" 2
45 1 6 ILE N 1 52 PHE O 2.800 2.300 3.200 2.941 2.818 3.081 . 0 0 "[ . 1 . 2]" 2
46 1 4 LYS O 1 52 PHE H 1.800 . 2.500 1.842 1.739 1.966 . 0 0 "[ . 1 . 2]" 2
47 1 4 LYS O 1 52 PHE N 2.800 2.300 3.200 2.643 2.576 2.736 . 0 0 "[ . 1 . 2]" 2
48 1 4 LYS H 1 50 LYS O 1.800 . 2.500 2.395 2.366 2.432 . 0 0 "[ . 1 . 2]" 2
49 1 4 LYS N 1 50 LYS O 2.800 2.300 3.200 3.252 3.232 3.272 0.072 8 0 "[ . 1 . 2]" 2
50 1 46 LYS O 1 51 THR H 1.800 . 2.500 2.064 1.955 2.310 . 0 0 "[ . 1 . 2]" 2
51 1 46 LYS O 1 51 THR N 2.800 2.300 3.200 2.966 2.873 3.203 0.003 7 0 "[ . 1 . 2]" 2
52 1 46 LYS H 1 51 THR O 1.800 . 2.500 1.777 1.646 2.098 . 0 0 "[ . 1 . 2]" 2
53 1 46 LYS N 1 51 THR O 2.800 2.300 3.200 2.722 2.592 2.955 . 0 0 "[ . 1 . 2]" 2
54 1 44 THR O 1 53 THR H 1.800 . 2.500 1.649 1.610 1.802 . 0 0 "[ . 1 . 2]" 2
55 1 44 THR O 1 53 THR N 2.800 2.300 3.200 2.619 2.580 2.773 . 0 0 "[ . 1 . 2]" 2
56 1 44 THR H 1 53 THR O 1.800 . 2.500 1.909 1.865 2.006 . 0 0 "[ . 1 . 2]" 2
57 1 44 THR N 1 53 THR O 2.800 2.300 3.200 2.764 2.699 2.904 . 0 0 "[ . 1 . 2]" 2
58 1 42 VAL O 1 55 THR H 1.800 . 2.500 2.100 1.812 2.284 . 0 0 "[ . 1 . 2]" 2
59 1 42 VAL O 1 55 THR N 2.800 2.300 3.200 3.006 2.737 3.155 . 0 0 "[ . 1 . 2]" 2
60 1 42 VAL H 1 55 THR O 1.800 . 2.500 1.697 1.611 1.987 . 0 0 "[ . 1 . 2]" 2
61 1 42 VAL N 1 55 THR O 2.800 2.300 3.200 2.616 2.524 2.932 . 0 0 "[ . 1 . 2]" 2
62 1 34 ALA O 1 38 THR H 1.800 . 2.800 2.081 1.812 2.499 . 0 0 "[ . 1 . 2]" 2
63 1 34 ALA O 1 38 THR N 2.800 2.300 3.500 2.867 2.601 3.340 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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