NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
532095 |
2l2x   |
17154 | cing | 4-filtered-FRED | STAR | entry | full | 125 |
data_FRED_restraints_with_modified_coordinates_PDB_code_2l2x
# This FRED archive file contains, for PDB entry <2l2x>:
#
# - Coordinates and sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the coordinates and NMR restraints share the same atom names,
# and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process and the filtering process
# used in creating these files, the NMR restraints information in these files
# may differ significantly from that in the originally deposited file. Other
# modifications could have occurred to the NMR restraints information, or data
# could have been lost because of parsing or conversion errors. The PDB file
# remains the authoritative reference for the atomic coordinates and the
# originally deposited restraints files remain the primary reference for these
# data.
#
# This file is generated at the BioMagResBank (BMRB) in collaboration with the
# PDBe (formerly MSD) group at the European Bioinformatics Institute (EBI) and
# the CMBI/IMM group at the Radboud University of Nijmegen.
#
# Several software packages were used to produce this file:
#
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
#
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
#
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
#
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696.
#
# JF Doreleijers, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister,
# G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for
# 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389?396.
save_Conversion_project_for_entry_Name_1
_Study_list.Sf_category study_list
_Study_list.Entry_ID 1
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project for entry 1" NMR . 1 1
stop_
save_
save_originalConstraints_1
_Entry.PDB_coordinate_file_version .
_Entry.Sf_category entry_information
_Entry.ID 1
_Entry.Title "Data for entry 1"
_Entry.NMR_STAR_version 3.1.0.8
_Entry.Experimental_method NMR
_Entry.Details .
save_
save_assembly_2l2x
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 2l2x
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 1590.78
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 . 1 $Thiostrepton A . 1 1
stop_
loop_
_PDBX_nonpoly_scheme.Entity_assembly_ID
_PDBX_nonpoly_scheme.Entity_ID
_PDBX_nonpoly_scheme.Mon_ID
_PDBX_nonpoly_scheme.Comp_index_ID
_PDBX_nonpoly_scheme.Comp_ID
_PDBX_nonpoly_scheme.Entry_ID
_PDBX_nonpoly_scheme.Assembly_ID
1 1 QUA 1 QUA 1 1
1 1 ILE 2 ILE 1 1
1 1 ALA 3 ALA 1 1
1 1 DHA 4 DHA 1 1
1 1 ALA 5 ALA 1 1
1 1 SER 6 SER 1 1
1 1 . 7 . 1 1
1 1 THR 8 THR 1 1
1 1 DBU 9 DBU 1 1
1 1 . 10 . 1 1
1 1 . 11 . 1 1
1 1 . 12 . 1 1
1 1 THR 13 THR 1 1
1 1 . 14 . 1 1
1 1 . 15 . 1 1
1 1 . 16 . 1 1
1 1 DHA 17 DHA 1 1
1 1 NH2 18 NH2 1 1
stop_
save_
save_Thiostrepton
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name Thiostrepton
_Entity.Type non-polymer
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 QUA $QUA 1 1
2 ILE . 1 1
3 ALA . 1 1
4 DHA $DHA 1 1
5 ALA . 1 1
6 SER . 1 1
7 . $. 1 1
8 THR . 1 1
9 DBU $DBU 1 1
10 . $. 1 1
11 . $. 1 1
12 . $. 1 1
13 THR . 1 1
14 . $. 1 1
15 . $. 1 1
16 . $. 1 1
17 DHA $DHA 1 1
18 NH2 $NH2 1 1
stop_
save_
save_DBU
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID DBU
_Chem_comp.Type non-polymer
save_
save_QUA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID QUA
_Chem_comp.Type non-polymer
save_
save_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID NH2
_Chem_comp.Type non-polymer
save_
save_.
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID .
_Chem_comp.Type non-polymer
save_
save_DHA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID DHA
_Chem_comp.Type non-polymer
save_
save_CNS/XPLOR_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . 1 1
2 1 . . . 1 1
3 1 . . . 1 1
4 1 . . . 1 1
5 1 . . . 1 1
6 1 . . . 1 1
7 1 . . . 1 1
8 1 . . . 1 1
9 1 . . . 1 1
10 1 . . . 1 1
11 1 . . . 1 1
12 1 . . . 1 1
13 1 . . . 1 1
14 1 . . . 1 1
15 1 . . . 1 1
16 1 . . . 1 1
17 1 . . . 1 1
18 1 . . . 1 1
19 1 . . . 1 1
20 1 . . . 1 1
21 1 . . . 1 1
22 1 . . . 1 1
23 1 . . . 1 1
24 1 . . . 1 1
25 1 . . . 1 1
26 1 . . . 1 1
27 1 . . . 1 1
28 1 . . . 1 1
29 1 . . . 1 1
30 1 . . . 1 1
31 1 . . . 1 1
32 1 . . . 1 1
33 1 . . . 1 1
34 1 . . . 1 1
35 1 . . . 1 1
36 1 . . . 1 1
37 1 . . . 1 1
38 1 . . . 1 1
39 1 . . . 1 1
40 1 . . . 1 1
41 1 . . . 1 1
42 1 . . . 1 1
43 1 . . . 1 1
44 1 . . . 1 1
45 1 . . . 1 1
46 1 . . . 1 1
47 1 . . . 1 1
48 1 . . . 1 1
49 1 . . . 1 1
50 1 . . . 1 1
51 1 . . . 1 1
52 1 . . . 1 1
53 1 . . . 1 1
54 1 . . . 1 1
55 1 . . . 1 1
56 1 . . . 1 1
57 1 . . . 1 1
58 1 . . . 1 1
59 1 . . . 1 1
60 1 . . . 1 1
61 1 . . . 1 1
62 1 . . . 1 1
63 1 . . . 1 1
64 1 . . . 1 1
65 1 . . . 1 1
66 1 . . . 1 1
67 1 . . . 1 1
68 1 . . . 1 1
69 1 . . . 1 1
70 1 . . . 1 1
71 1 . . . 1 1
72 1 . . . 1 1
73 1 . . . 1 1
74 1 . . . 1 1
75 1 . . . 1 1
76 1 . . . 1 1
77 1 . . . 1 1
78 1 . . . 1 1
79 1 . . . 1 1
80 1 . . . 1 1
81 1 . . . 1 1
82 1 . . . 1 1
83 1 . . . 1 1
84 1 . . . 1 1
85 1 . . . 1 1
86 1 . . . 1 1
87 1 . . . 1 1
88 1 . . . 1 1
89 1 . . . 1 1
90 1 . . . 1 1
91 1 . . . 1 1
92 1 . . . 1 1
93 1 . . . 1 1
94 1 . . . 1 1
95 1 . . . 1 1
96 1 . . . 1 1
97 1 . . . 1 1
98 1 . . . 1 1
99 1 . . . 1 1
100 1 . . . 1 1
101 1 . . . 1 1
102 1 . . . 1 1
103 1 . . . 1 1
104 1 . . . 1 1
105 1 . . . 1 1
106 1 . . . 1 1
107 1 . . . 1 1
108 1 . . . 1 1
109 1 . . . 1 1
110 1 . . . 1 1
111 1 . . . 1 1
112 1 . . . 1 1
113 1 . . . 1 1
114 1 . . . 1 1
115 1 . . . 1 1
116 1 . . . 1 1
117 1 . . . 1 1
118 1 . . . 1 1
119 1 . . . 1 1
120 1 . . . 1 1
121 1 . . . 1 1
122 1 . . . 1 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 1 QUA HC5 . 0 . HC5 1 1
1 1 2 1 1 1 QUA HC6 . 0 . HC6 1 1
2 1 1 1 1 1 QUA HC5 . 0 . HC5 1 1
2 1 2 1 1 1 QUA HC71 . 0 . HC71 1 1
3 1 1 1 1 1 QUA H13 . 0 . H13 1 1
3 1 2 1 1 1 QUA HC5 . 0 . HC5 1 1
4 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
4 1 2 1 1 1 QUA HC71 . 0 . HC71 1 1
5 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
5 1 2 1 1 1 QUA HC8 . 0 . HC8 1 1
6 1 1 1 1 1 QUA H13 . 0 . H13 1 1
6 1 2 1 1 1 QUA HC6 . 0 . HC6 1 1
7 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
7 1 2 1 1 1 QUA HC8 . 0 . HC8 1 1
8 1 1 1 1 2 ILE HA . 1 . HA 1 1
8 1 2 1 1 2 ILE HB . 1 . HB 1 1
9 1 1 1 1 2 ILE HA . 1 . HA 1 1
9 1 2 1 1 2 ILE MG . 1 . HG2# 1 1
10 1 1 1 1 3 ALA H . 2 . H 1 1
10 1 2 1 1 3 ALA HA . 2 . HA 1 1
11 1 1 1 1 3 ALA H . 2 . H 1 1
11 1 2 1 1 3 ALA MB . 2 . HB# 1 1
12 1 1 1 1 3 ALA HA . 2 . HA 1 1
12 1 2 1 1 3 ALA MB . 2 . HB# 1 1
13 1 1 1 1 4 DHA H . 3 . H 1 1
13 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
14 1 1 1 1 4 DHA H . 3 . H 1 1
14 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
15 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
15 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
16 1 1 1 1 5 ALA H . 4 . H 1 1
16 1 2 1 1 5 ALA HA . 4 . HA 1 1
17 1 1 1 1 5 ALA H . 4 . H 1 1
17 1 2 1 1 5 ALA MB . 4 . HB# 1 1
18 1 1 1 1 5 ALA HA . 4 . HA 1 1
18 1 2 1 1 5 ALA MB . 4 . HB# 1 1
19 1 1 1 1 6 SER H . 5 . H 1 1
19 1 2 1 1 6 SER HB2 . 5 . HB2 1 1
20 1 1 1 1 8 THR H . 7 . H 1 1
20 1 2 1 1 8 THR HA . 7 . HA 1 1
21 1 1 1 1 8 THR H . 7 . H 1 1
21 1 2 1 1 8 THR HB . 7 . HB 1 1
22 1 1 1 1 8 THR HA . 7 . HA 1 1
22 1 2 1 1 8 THR HB . 7 . HB 1 1
23 1 1 1 1 8 THR H . 7 . H 1 1
23 1 2 1 1 8 THR MG . 7 . HG2# 1 1
24 1 1 1 1 8 THR HA . 7 . HA 1 1
24 1 2 1 1 8 THR MG . 7 . HG2# 1 1
25 1 1 1 1 11 . H . 10 . H 1 1
25 1 2 1 1 11 . HA . 10 . HA 1 1
26 1 1 1 1 11 . H . 10 . H 1 1
26 1 2 1 1 11 . HG1 . 10 . HG1 1 1
27 1 1 1 1 11 . HA . 10 . HA 1 1
27 1 2 1 1 11 . HG1 . 10 . HG1 1 1
28 1 1 1 1 13 THR H . 12 . H 1 1
28 1 2 1 1 13 THR HA . 12 . HA 1 1
29 1 1 1 1 13 THR H . 12 . H 1 1
29 1 2 1 1 13 THR HB . 12 . HB 1 1
30 1 1 1 1 13 THR H . 12 . H 1 1
30 1 2 1 1 13 THR MG . 12 . HG2# 1 1
31 1 1 1 1 13 THR HA . 12 . HA 1 1
31 1 2 1 1 13 THR HB . 12 . HB 1 1
32 1 1 1 1 13 THR HA . 12 . HA 1 1
32 1 2 1 1 13 THR MG . 12 . HG2# 1 1
33 1 1 1 1 13 THR HB . 12 . HB 1 1
33 1 2 1 1 13 THR MG . 12 . HG2# 1 1
34 1 1 1 1 15 . HB2 . 14 . HB2 1 1
34 1 2 1 1 15 . HB3 . 14 . HB3 1 1
35 1 1 1 1 17 DHA H . 16 . H 1 1
35 1 2 1 1 17 DHA HB1 . 16 . HB1 1 1
36 1 1 1 1 17 DHA H . 16 . H 1 1
36 1 2 1 1 17 DHA HB2 . 16 . HB2 1 1
37 1 1 1 1 17 DHA HB1 . 16 . HB1 1 1
37 1 2 1 1 17 DHA HB2 . 16 . HB2 1 1
38 1 1 1 1 18 NH2 HN1 . 17 . HN1 1 1
38 1 2 1 1 18 NH2 HN2 . 17 . HN2 1 1
39 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
39 1 2 1 1 2 ILE HA . 1 . HA 1 1
40 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
40 1 2 1 1 2 ILE MG . 1 . HG2# 1 1
41 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
41 1 2 1 1 2 ILE HA . 1 . HA 1 1
42 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
42 1 2 1 1 2 ILE MG . 1 . HG2# 1 1
43 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
43 1 2 1 1 2 ILE HA . 1 . HA 1 1
44 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
44 1 2 1 1 2 ILE HB . 1 . HB 1 1
45 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
45 1 2 1 1 2 ILE MG . 1 . HG2# 1 1
46 1 1 1 1 2 ILE HA . 1 . HA 1 1
46 1 2 1 1 3 ALA H . 2 . H 1 1
47 1 1 1 1 2 ILE HA . 1 . HA 1 1
47 1 2 1 1 3 ALA HA . 2 . HA 1 1
48 1 1 1 1 2 ILE HB . 1 . HB 1 1
48 1 2 1 1 3 ALA H . 2 . H 1 1
49 1 1 1 1 2 ILE HG12 . 1 . HG12 1 1
49 1 2 1 1 3 ALA H . 2 . H 1 1
50 1 1 1 1 2 ILE HG13 . 1 . HG13 1 1
50 1 2 1 1 3 ALA H . 2 . H 1 1
51 1 1 1 1 2 ILE MG . 1 . HG2# 1 1
51 1 2 1 1 3 ALA H . 2 . H 1 1
52 1 1 1 1 2 ILE MG . 1 . HG2# 1 1
52 1 2 1 1 3 ALA HA . 2 . HA 1 1
53 1 1 1 1 3 ALA H . 2 . H 1 1
53 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
54 1 1 1 1 3 ALA HA . 2 . HA 1 1
54 1 2 1 1 4 DHA H . 3 . H 1 1
55 1 1 1 1 3 ALA MB . 2 . HB# 1 1
55 1 2 1 1 4 DHA H . 3 . H 1 1
56 1 1 1 1 3 ALA MB . 2 . HB# 1 1
56 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
57 1 1 1 1 4 DHA H . 3 . H 1 1
57 1 2 1 1 5 ALA H . 4 . H 1 1
58 1 1 1 1 4 DHA H . 3 . H 1 1
58 1 2 1 1 5 ALA HA . 4 . HA 1 1
59 1 1 1 1 4 DHA H . 3 . H 1 1
59 1 2 1 1 5 ALA MB . 4 . HB# 1 1
60 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
60 1 2 1 1 5 ALA H . 4 . H 1 1
61 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
61 1 2 1 1 5 ALA MB . 4 . HB# 1 1
62 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
62 1 2 1 1 5 ALA H . 4 . H 1 1
63 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
63 1 2 1 1 5 ALA HA . 4 . HA 1 1
64 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
64 1 2 1 1 5 ALA MB . 4 . HB# 1 1
65 1 1 1 1 5 ALA H . 4 . H 1 1
65 1 2 1 1 6 SER H . 5 . H 1 1
66 1 1 1 1 5 ALA HA . 4 . HA 1 1
66 1 2 1 1 6 SER H . 5 . H 1 1
67 1 1 1 1 5 ALA MB . 4 . HB# 1 1
67 1 2 1 1 6 SER H . 5 . H 1 1
68 1 1 1 1 6 SER HB2 . 5 . HB2 1 1
68 1 2 1 1 7 . HB . 6 . HB 1 1
69 1 1 1 1 7 . HB . 6 . HB 1 1
69 1 2 1 1 8 THR H . 7 . H 1 1
70 1 1 1 1 7 . HB . 6 . HB 1 1
70 1 2 1 1 8 THR HA . 7 . HA 1 1
71 1 1 1 1 12 . HB . 11 . HB 1 1
71 1 2 1 1 13 THR MG . 12 . HG2# 1 1
72 1 1 1 1 13 THR HA . 12 . HA 1 1
72 1 2 1 1 14 . HB . 13 . HB 1 1
73 1 1 1 1 16 . HB . 15 . HB 1 1
73 1 2 1 1 17 DHA H . 16 . H 1 1
74 1 1 1 1 16 . HB . 15 . HB 1 1
74 1 2 1 1 17 DHA HB1 . 16 . HB1 1 1
75 1 1 1 1 17 DHA HB2 . 16 . HB2 1 1
75 1 2 1 1 18 NH2 HN1 . 17 . HN1 1 1
76 1 1 1 1 17 DHA HB2 . 16 . HB2 1 1
76 1 2 1 1 18 NH2 HN2 . 17 . HN2 1 1
77 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
77 1 2 1 1 13 THR H . 12 . H 1 1
78 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
78 1 2 1 1 13 THR MG . 12 . HG2# 1 1
79 1 1 1 1 6 SER H . 5 . H 1 1
79 1 2 1 1 14 . HB . 13 . HB 1 1
80 1 1 1 1 6 SER HB3 . 5 . HB3 1 1
80 1 2 1 1 14 . HB . 13 . HB 1 1
81 1 1 1 1 6 SER H . 5 . H 1 1
81 1 2 1 1 15 . HB2 . 14 . HB2 1 1
82 1 1 1 1 6 SER H . 5 . H 1 1
82 1 2 1 1 15 . HB3 . 14 . HB3 1 1
83 1 1 1 1 6 SER HB2 . 5 . HB2 1 1
83 1 2 1 1 15 . HB2 . 14 . HB2 1 1
84 1 1 1 1 6 SER HB2 . 5 . HB2 1 1
84 1 2 1 1 15 . HB3 . 14 . HB3 1 1
85 1 1 1 1 6 SER HB3 . 5 . HB3 1 1
85 1 2 1 1 15 . HB2 . 14 . HB2 1 1
86 1 1 1 1 6 SER HB3 . 5 . HB3 1 1
86 1 2 1 1 15 . HB3 . 14 . HB3 1 1
87 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
87 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
88 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
88 1 2 1 1 6 SER H . 5 . H 1 1
89 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
89 1 2 1 1 7 . HB . 6 . HB 1 1
90 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
90 1 2 1 1 8 THR HA . 7 . HA 1 1
91 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
91 1 2 1 1 8 THR MG . 7 . HG2# 1 1
92 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
92 1 2 1 1 3 ALA H . 2 . H 1 1
93 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
93 1 2 1 1 3 ALA H . 2 . H 1 1
94 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
94 1 2 1 1 3 ALA H . 2 . H 1 1
95 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
95 1 2 1 1 3 ALA HA . 2 . HA 1 1
96 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
96 1 2 1 1 8 THR MG . 7 . HG2# 1 1
97 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
97 1 2 1 1 11 . HG1 . 10 . HG1 1 1
98 1 1 1 1 1 QUA H13 . 0 . H13 1 1
98 1 2 1 1 7 . HB . 6 . HB 1 1
99 1 1 1 1 3 ALA HA . 2 . HA 1 1
99 1 2 1 1 13 THR HB . 12 . HB 1 1
100 1 1 1 1 3 ALA HA . 2 . HA 1 1
100 1 2 1 1 13 THR MG . 12 . HG2# 1 1
101 1 1 1 1 4 DHA H . 3 . H 1 1
101 1 2 1 1 6 SER H . 5 . H 1 1
102 1 1 1 1 4 DHA H . 3 . H 1 1
102 1 2 1 1 13 THR HB . 12 . HB 1 1
103 1 1 1 1 4 DHA H . 3 . H 1 1
103 1 2 1 1 13 THR MG . 12 . HG2# 1 1
104 1 1 1 1 5 ALA HA . 4 . HA 1 1
104 1 2 1 1 13 THR HA . 12 . HA 1 1
105 1 1 1 1 5 ALA HA . 4 . HA 1 1
105 1 2 1 1 13 THR HB . 12 . HB 1 1
106 1 1 1 1 5 ALA HA . 4 . HA 1 1
106 1 2 1 1 13 THR MG . 12 . HG2# 1 1
107 1 1 1 1 5 ALA HA . 4 . HA 1 1
107 1 2 1 1 15 . HB2 . 14 . HB2 1 1
108 1 1 1 1 5 ALA MB . 4 . HB# 1 1
108 1 2 1 1 13 THR HB . 12 . HB 1 1
109 1 1 1 1 5 ALA MB . 4 . HB# 1 1
109 1 2 1 1 15 . HB2 . 14 . HB2 1 1
110 1 1 1 1 6 SER H . 5 . H 1 1
110 1 2 1 1 8 THR H . 7 . H 1 1
111 1 1 1 1 6 SER H . 5 . H 1 1
111 1 2 1 1 13 THR HA . 12 . HA 1 1
112 1 1 1 1 6 SER H . 5 . H 1 1
112 1 2 1 1 13 THR HB . 12 . HB 1 1
113 1 1 1 1 6 SER H . 5 . H 1 1
113 1 2 1 1 13 THR MG . 12 . HG2# 1 1
114 1 1 1 1 8 THR H . 7 . H 1 1
114 1 2 1 1 14 . HB . 13 . HB 1 1
115 1 1 1 1 8 THR MG . 7 . HG2# 1 1
115 1 2 1 1 11 . H . 10 . H 1 1
116 1 1 1 1 8 THR MG . 7 . HG2# 1 1
116 1 2 1 1 11 . HG1 . 10 . HG1 1 1
117 1 1 1 1 8 THR MG . 7 . HG2# 1 1
117 1 2 1 1 13 THR H . 12 . H 1 1
118 1 1 1 1 8 THR MG . 7 . HG2# 1 1
118 1 2 1 1 13 THR HB . 12 . HB 1 1
119 1 1 1 1 8 THR MG . 7 . HG2# 1 1
119 1 2 1 1 14 . HB . 13 . HB 1 1
120 1 1 1 1 11 . H . 10 . H 1 1
120 1 2 1 1 13 THR H . 12 . H 1 1
121 1 1 1 1 15 . HB2 . 14 . HB2 1 1
121 1 2 1 1 17 DHA H . 16 . H 1 1
122 1 1 1 1 15 . HB3 . 14 . HB3 1 1
122 1 2 1 1 17 DHA H . 16 . H 1 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.18 1.59 2.77 1 1
2 1 . . . . . 5.06 1.22 6.5 1 1
3 1 . . . . . 2.03 1.62 2.44 1 1
4 1 . . . . . 2.26 1.62 2.9 1 1
5 1 . . . . . 4.19 1.99 6.39 1 1
6 1 . . . . . 4.8 1.92 6.5 1 1
7 1 . . . . . 2.46 1.85 3.07 1 1
8 1 . . . . . 2.59 1.92 3.26 1 1
9 1 . . . . . 2.69 1.96 3.42 1 1
10 1 . . . . . 2.72 1.98 3.46 1 1
11 1 . . . . . 3.0 2.1 3.9 1 1
12 1 . . . . . 2.47 1.71 3.23 1 1
13 1 . . . . . 3.3 2.21 4.39 1 1
14 1 . . . . . 3.55 1.98 5.12 1 1
15 1 . . . . . 1.59 1.34 2.2 1 1
16 1 . . . . . 2.75 2.0 3.5 1 1
17 1 . . . . . 2.82 2.03 3.61 1 1
18 1 . . . . . 2.38 1.67 3.09 1 1
19 1 . . . . . 3.47 1.97 4.97 1 1
20 1 . . . . . 2.76 1.62 3.9 1 1
21 1 . . . . . 3.05 2.12 3.98 1 1
22 1 . . . . . 2.6 1.93 3.27 1 1
23 1 . . . . . 2.65 1.95 3.35 1 1
24 1 . . . . . 3.49 2.27 4.71 1 1
25 1 . . . . . 2.82 1.43 4.21 1 1
26 1 . . . . . 2.63 1.94 3.32 1 1
27 1 . . . . . 3.15 2.16 4.14 1 1
28 1 . . . . . 2.71 1.61 3.81 1 1
29 1 . . . . . 3.37 2.23 4.51 1 1
30 1 . . . . . 2.76 2.0 3.52 1 1
31 1 . . . . . 2.58 1.91 3.25 1 1
32 1 . . . . . 2.57 1.91 3.23 1 1
33 1 . . . . . 2.25 1.62 2.88 1 1
34 1 . . . . . 2.1 1.66 2.54 1 1
35 1 . . . . . 3.31 2.22 4.4 1 1
36 1 . . . . . 3.73 1.99 5.47 1 1
37 1 . . . . . 1.85 1.51 2.2 1 1
38 1 . . . . . 1.61 1.29 2.2 1 1
39 1 . . . . . 5.28 1.09 6.5 1 1
40 1 . . . . . 4.19 1.11 6.5 1 1
41 1 . . . . . 2.65 1.95 3.35 1 1
42 1 . . . . . 3.05 2.12 3.98 1 1
43 1 . . . . . 2.13 1.68 2.58 1 1
44 1 . . . . . 5.39 1.03 6.5 1 1
45 1 . . . . . 4.9 1.29 6.5 1 1
46 1 . . . . . 3.29 2.21 4.37 1 1
47 1 . . . . . 4.19 1.56 6.5 1 1
48 1 . . . . . 3.34 2.23 4.45 1 1
49 1 . . . . . 3.84 1.63 6.05 1 1
50 1 . . . . . 3.13 1.9 4.36 1 1
51 1 . . . . . 3.85 2.0 5.7 1 1
52 1 . . . . . 5.0 1.24 6.5 1 1
53 1 . . . . . 3.82 1.63 6.01 1 1
54 1 . . . . . 2.03 1.62 2.44 1 1
55 1 . . . . . 2.73 1.98 3.48 1 1
56 1 . . . . . 3.89 1.24 6.5 1 1
57 1 . . . . . 3.49 1.96 5.02 1 1
58 1 . . . . . 3.69 1.64 5.74 1 1
59 1 . . . . . 3.29 1.67 4.91 1 1
60 1 . . . . . 3.65 2.32 4.98 1 1
61 1 . . . . . 3.56 1.34 5.78 1 1
62 1 . . . . . 1.88 1.53 2.23 1 1
63 1 . . . . . 5.62 0.09 6.5 1 1
64 1 . . . . . 4.52 1.45 6.5 1 1
65 1 . . . . . 3.67 1.98 5.36 1 1
66 1 . . . . . 2.08 1.65 2.51 1 1
67 1 . . . . . 3.26 2.2 4.32 1 1
68 1 . . . . . 3.6 1.65 5.55 1 1
69 1 . . . . . 4.08 1.59 6.5 1 1
70 1 . . . . . 4.49 1.46 6.5 1 1
71 1 . . . . . 3.51 1.66 5.36 1 1
72 1 . . . . . 4.76 1.37 6.5 1 1
73 1 . . . . . 4.4 1.49 6.5 1 1
74 1 . . . . . 4.48 1.47 6.5 1 1
75 1 . . . . . 3.56 2.29 4.83 1 1
76 1 . . . . . 2.66 1.95 3.37 1 1
77 1 . . . . . 4.4 1.49 6.5 1 1
78 1 . . . . . 4.11 1.57 6.5 1 1
79 1 . . . . . 4.46 1.47 6.5 1 1
80 1 . . . . . 4.99 1.25 6.5 1 1
81 1 . . . . . 3.25 2.2 4.3 1 1
82 1 . . . . . 5.27 0.41 6.5 1 1
83 1 . . . . . 2.8 2.02 3.58 1 1
84 1 . . . . . 2.81 2.02 3.6 1 1
85 1 . . . . . 3.3 1.94 4.66 1 1
86 1 . . . . . 2.44 1.84 3.04 1 1
87 1 . . . . . 3.55 2.29 4.81 1 1
88 1 . . . . . 4.53 1.46 6.5 1 1
89 1 . . . . . 3.5 2.28 4.72 1 1
90 1 . . . . . 5.07 0.56 6.5 1 1
91 1 . . . . . 3.92 1.62 6.22 1 1
92 1 . . . . . 5.29 1.09 6.5 1 1
93 1 . . . . . 5.17 0.5 6.5 1 1
94 1 . . . . . 3.59 2.3 4.88 1 1
95 1 . . . . . 3.63 1.98 5.28 1 1
96 1 . . . . . 3.39 2.24 4.54 1 1
97 1 . . . . . 5.35 0.34 6.5 1 1
98 1 . . . . . 3.72 2.33 5.11 1 1
99 1 . . . . . 5.1 1.19 6.5 1 1
100 1 . . . . . 2.9 2.06 3.74 1 1
101 1 . . . . . 4.72 1.37 6.5 1 1
102 1 . . . . . 3.26 2.19 4.33 1 1
103 1 . . . . . 2.56 1.91 3.21 1 1
104 1 . . . . . 5.12 1.19 6.5 1 1
105 1 . . . . . 2.45 1.85 3.05 1 1
106 1 . . . . . 3.55 1.98 5.12 1 1
107 1 . . . . . 4.91 0.68 6.5 1 1
108 1 . . . . . 4.64 1.42 6.5 1 1
109 1 . . . . . 3.8 1.63 5.97 1 1
110 1 . . . . . 4.28 1.07 6.5 1 1
111 1 . . . . . 3.46 2.27 4.65 1 1
112 1 . . . . . 2.49 1.87 3.11 1 1
113 1 . . . . . 3.18 1.91 4.45 1 1
114 1 . . . . . 2.57 1.91 3.23 1 1
115 1 . . . . . 2.58 1.92 3.24 1 1
116 1 . . . . . 3.99 2.0 5.98 1 1
117 1 . . . . . 2.86 2.04 3.68 1 1
118 1 . . . . . 4.25 1.1 6.5 1 1
119 1 . . . . . 3.37 2.24 4.5 1 1
120 1 . . . . . 3.98 1.6 6.36 1 1
121 1 . . . . . 4.63 1.42 6.5 1 1
122 1 . . . . . 3.7 1.99 5.41 1 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . 1 2
2 1 . . . 1 2
3 1 . . . 1 2
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 1 QUA H13 . 0 . H13 1 2
1 1 1 1 1 4 DHA HB2 . 3 . HB2 1 2
1 1 2 1 1 1 QUA HC3 . 0 . HC3 1 2
2 1 1 1 1 8 THR MG . 7 . HG2# 1 2
2 1 2 1 1 11 . HA . 10 . HA 1 2
2 1 2 1 1 13 THR HA . 12 . HA 1 2
3 1 1 1 1 11 . HA . 10 . HA 1 2
3 1 1 1 1 13 THR HA . 12 . HA 1 2
3 1 2 1 1 12 . HB . 11 . HB 1 2
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.97 2.09 3.85 1 2
2 1 . . . . . 4.17 1.56 6.5 1 2
3 1 . . . . . 4.4 1.5 6.5 1 2
stop_
save_
save_conformer_family_coord_set_1
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Entry_ID 1
_Conformer_family_coord_set.ID 1
loop_
_Atom_site.Model_ID
_Atom_site.ID
_Atom_site.Label_entity_assembly_ID
_Atom_site.Label_entity_ID
_Atom_site.Label_comp_index_ID
_Atom_site.Label_comp_ID
_Atom_site.Label_atom_ID
_Atom_site.Type_symbol
_Atom_site.Cartn_x
_Atom_site.Cartn_y
_Atom_site.Cartn_z
_Atom_site.Occupancy
_Atom_site.Uncertainty
_Atom_site.PDBX_label_asym_ID
_Atom_site.PDB_strand_ID
_Atom_site.PDB_ins_code
_Atom_site.PDB_residue_no
_Atom_site.PDB_residue_name
_Atom_site.PDB_atom_name
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
1 1 1 1 1 QUA C10 C -3.084 -2.420 -2.321 1.00 . A A . 0 QUA C10 1 1
1 2 1 1 1 QUA C11 C 0.170 -1.181 0.097 1.00 . A A . 0 QUA C11 1 1
1 3 1 1 1 QUA C13 C -1.520 -2.830 -4.302 1.00 . A A . 0 QUA C13 1 1
1 4 1 1 1 QUA C14 C -1.423 -4.346 -4.393 1.00 . A A . 0 QUA C14 1 1
1 5 1 1 1 QUA C2 C -0.993 -1.612 -0.739 1.00 . A A . 0 QUA C2 1 1
1 6 1 1 1 QUA C3 C -0.729 -1.994 -2.048 1.00 . A A . 0 QUA C3 1 1
1 7 1 1 1 QUA C4 C -1.787 -2.406 -2.858 1.00 . A A . 0 QUA C4 1 1
1 8 1 1 1 QUA C5 C -4.260 -2.843 -3.097 1.00 . A A . 0 QUA C5 1 1
1 9 1 1 1 QUA C6 C -5.384 -3.148 -2.521 1.00 . A A . 0 QUA C6 1 1
1 10 1 1 1 QUA C7 C -5.564 -3.091 -0.999 1.00 . A A . 0 QUA C7 1 1
1 11 1 1 1 QUA C8 C -4.636 -2.016 -0.370 1.00 . A A . 0 QUA C8 1 1
1 12 1 1 1 QUA C9 C -3.250 -2.021 -1.004 1.00 . A A . 0 QUA C9 1 1
1 13 1 1 1 QUA H13 H -2.332 -2.504 -4.931 1.00 . A A . 0 QUA H13 1 1
1 14 1 1 1 QUA H141 H -2.333 -4.788 -4.014 1.00 . A A . 0 QUA H141 1 1
1 15 1 1 1 QUA H142 H -0.585 -4.689 -3.804 1.00 . A A . 0 QUA H142 1 1
1 16 1 1 1 QUA H143 H -1.283 -4.637 -5.422 1.00 . A A . 0 QUA H143 1 1
1 17 1 1 1 QUA H15 H 0.437 -2.564 -4.265 1.00 . A A . 0 QUA H15 1 1
1 18 1 1 1 QUA H16 H -5.126 -0.423 -1.424 1.00 . A A . 0 QUA H16 1 1
1 19 1 1 1 QUA HC3 H 0.281 -1.972 -2.433 1.00 . A A . 0 QUA HC3 1 1
1 20 1 1 1 QUA HC5 H -4.191 -2.902 -4.171 1.00 . A A . 0 QUA HC5 1 1
1 21 1 1 1 QUA HC6 H -6.219 -3.452 -3.135 1.00 . A A . 0 QUA HC6 1 1
1 22 1 1 1 QUA HC71 H -6.587 -2.845 -0.764 1.00 . A A . 0 QUA HC71 1 1
1 23 1 1 1 QUA HC8 H -4.545 -2.224 0.686 1.00 . A A . 0 QUA HC8 1 1
1 24 1 1 1 QUA N1 N -2.237 -1.616 -0.192 1.00 . A A . 0 QUA N1 1 1
1 25 1 1 1 QUA O12 O 1.321 -1.117 -0.331 1.00 . A A . 0 QUA O12 1 1
1 26 1 1 1 QUA O15 O -0.303 -2.251 -4.792 1.00 . A A . 0 QUA O15 1 1
1 27 1 1 1 QUA O16 O -5.242 -0.728 -0.520 1.00 . A A . 0 QUA O16 1 1
1 28 1 1 2 ILE C C -4.453 -5.061 1.797 1.00 . A A . 1 ILE C 1 1
1 29 1 1 2 ILE CA C -5.653 -4.639 0.955 1.00 . A A . 1 ILE CA 1 1
1 30 1 1 2 ILE CB C -6.777 -5.684 1.110 1.00 . A A . 1 ILE CB 1 1
1 31 1 1 2 ILE CD1 C -7.377 -8.114 0.605 1.00 . A A . 1 ILE CD1 1 1
1 32 1 1 2 ILE CG1 C -6.439 -6.958 0.326 1.00 . A A . 1 ILE CG1 1 1
1 33 1 1 2 ILE CG2 C -8.103 -5.100 0.645 1.00 . A A . 1 ILE CG2 1 1
1 34 1 1 2 ILE H H -4.314 -4.648 -0.583 1.00 . A A . 1 ILE H 1 1
1 35 1 1 2 ILE HA H -6.020 -3.690 1.324 1.00 . A A . 1 ILE HA 1 1
1 36 1 1 2 ILE HB H -6.869 -5.929 2.158 1.00 . A A . 1 ILE HB 1 1
1 37 1 1 2 ILE HD11 H -7.410 -8.301 1.668 1.00 . A A . 1 ILE HD11 1 1
1 38 1 1 2 ILE HD12 H -7.022 -8.997 0.095 1.00 . A A . 1 ILE HD12 1 1
1 39 1 1 2 ILE HD13 H -8.368 -7.868 0.251 1.00 . A A . 1 ILE HD13 1 1
1 40 1 1 2 ILE HG12 H -6.485 -6.745 -0.731 1.00 . A A . 1 ILE HG12 1 1
1 41 1 1 2 ILE HG13 H -5.438 -7.275 0.580 1.00 . A A . 1 ILE HG13 1 1
1 42 1 1 2 ILE HG21 H -8.275 -4.158 1.143 1.00 . A A . 1 ILE HG21 1 1
1 43 1 1 2 ILE HG22 H -8.903 -5.785 0.884 1.00 . A A . 1 ILE HG22 1 1
1 44 1 1 2 ILE HG23 H -8.071 -4.943 -0.423 1.00 . A A . 1 ILE HG23 1 1
1 45 1 1 2 ILE N N -5.270 -4.460 -0.478 1.00 . A A . 1 ILE N 1 1
1 46 1 1 2 ILE O O -4.437 -4.874 3.014 1.00 . A A . 1 ILE O 1 1
1 47 1 1 3 ALA C C -1.071 -6.169 0.823 1.00 . A A . 2 ALA C 1 1
1 48 1 1 3 ALA CA C -2.227 -6.058 1.812 1.00 . A A . 2 ALA CA 1 1
1 49 1 1 3 ALA CB C -2.449 -7.389 2.518 1.00 . A A . 2 ALA CB 1 1
1 50 1 1 3 ALA H H -3.532 -5.770 0.170 1.00 . A A . 2 ALA H 1 1
1 51 1 1 3 ALA HA H -1.981 -5.317 2.558 1.00 . A A . 2 ALA HA 1 1
1 52 1 1 3 ALA HB1 H -1.572 -7.642 3.094 1.00 . A A . 2 ALA HB1 1 1
1 53 1 1 3 ALA HB2 H -2.634 -8.159 1.784 1.00 . A A . 2 ALA HB2 1 1
1 54 1 1 3 ALA HB3 H -3.300 -7.309 3.177 1.00 . A A . 2 ALA HB3 1 1
1 55 1 1 3 ALA N N -3.449 -5.631 1.137 1.00 . A A . 2 ALA N 1 1
1 56 1 1 3 ALA O O -1.058 -7.062 -0.025 1.00 . A A . 2 ALA O 1 1
1 57 1 1 4 DHA C C 1.978 -4.054 0.516 1.00 . A A . 3 DHA C 1 1
1 58 1 1 4 DHA CA C 1.080 -5.111 0.079 1.00 . A A . 3 DHA CA 1 1
1 59 1 1 4 DHA CB C 1.348 -5.835 -0.998 1.00 . A A . 3 DHA CB 1 1
1 60 1 1 4 DHA H H -0.192 -4.629 1.696 1.00 . A A . 3 DHA H 1 1
1 61 1 1 4 DHA HB1 H 0.672 -6.614 -1.311 1.00 . A A . 3 DHA HB1 1 1
1 62 1 1 4 DHA HB2 H 2.246 -5.644 -1.566 1.00 . A A . 3 DHA HB2 1 1
1 63 1 1 4 DHA N N -0.104 -5.257 0.949 1.00 . A A . 3 DHA N 1 1
1 64 1 1 4 DHA O O 1.661 -3.430 1.527 1.00 . A A . 3 DHA O 1 1
1 65 1 1 5 ALA C C 4.185 -1.752 -0.992 1.00 . A A . 4 ALA C 1 1
1 66 1 1 5 ALA CA C 3.987 -2.710 0.179 1.00 . A A . 4 ALA CA 1 1
1 67 1 1 5 ALA CB C 5.327 -3.269 0.636 1.00 . A A . 4 ALA CB 1 1
1 68 1 1 5 ALA H H 3.293 -4.349 -0.964 1.00 . A A . 4 ALA H 1 1
1 69 1 1 5 ALA HA H 3.550 -2.167 1.004 1.00 . A A . 4 ALA HA 1 1
1 70 1 1 5 ALA HB1 H 5.167 -3.985 1.428 1.00 . A A . 4 ALA HB1 1 1
1 71 1 1 5 ALA HB2 H 5.947 -2.463 0.999 1.00 . A A . 4 ALA HB2 1 1
1 72 1 1 5 ALA HB3 H 5.817 -3.753 -0.196 1.00 . A A . 4 ALA HB3 1 1
1 73 1 1 5 ALA N N 3.082 -3.796 -0.183 1.00 . A A . 4 ALA N 1 1
1 74 1 1 5 ALA O O 4.464 -2.182 -2.111 1.00 . A A . 4 ALA O 1 1
1 75 1 1 6 SER C C 3.166 0.474 -2.819 1.00 . A A . 5 SER C 1 1
1 76 1 1 6 SER CA C 4.200 0.589 -1.798 1.00 . A A . 5 SER CA 1 1
1 77 1 1 6 SER CB C 5.635 0.541 -2.394 1.00 . A A . 5 SER CB 1 1
1 78 1 1 6 SER H H 3.817 -0.179 0.192 1.00 . A A . 5 SER H 1 1
1 79 1 1 6 SER HB2 H 5.767 -0.369 -2.958 1.00 . A A . 5 SER HB2 1 1
1 80 1 1 6 SER HB3 H 5.786 1.392 -3.042 1.00 . A A . 5 SER HB3 1 1
1 81 1 1 6 SER N N 4.036 -0.453 -0.722 1.00 . A A . 5 SER N 1 1
1 82 1 1 7 . C C -0.112 1.131 -4.085 1.00 . A A . 6 BB9 C 1 1
1 83 1 1 7 . CA C 1.253 0.687 -3.886 1.00 . A A . 6 BB9 CA 1 1
1 84 1 1 7 . CB C 1.953 -0.093 -4.853 1.00 . A A . 6 BB9 CB 1 1
1 85 1 1 7 . HB H 1.559 -0.426 -5.801 1.00 . A A . 6 BB9 HB 1 1
1 86 1 1 7 . N N 1.970 0.974 -2.779 1.00 . A A . 6 BB9 N 1 1
1 87 1 1 7 . O O -0.790 0.881 -5.082 1.00 . A A . 6 BB9 O 1 1
1 88 1 1 7 . SG S 3.498 -0.407 -4.264 1.00 . A A . 6 BB9 SG 1 1
1 89 1 1 8 THR C C -1.924 3.882 -2.735 1.00 . A A . 7 THR C 1 1
1 90 1 1 8 THR CA C -1.929 2.387 -3.045 1.00 . A A . 7 THR CA 1 1
1 91 1 1 8 THR CB C -2.811 1.654 -2.013 1.00 . A A . 7 THR CB 1 1
1 92 1 1 8 THR CG2 C -2.178 1.682 -0.628 1.00 . A A . 7 THR CG2 1 1
1 93 1 1 8 THR H H 0.022 2.026 -2.301 1.00 . A A . 7 THR H 1 1
1 94 1 1 8 THR HA H -2.359 2.237 -4.024 1.00 . A A . 7 THR HA 1 1
1 95 1 1 8 THR HB H -2.914 0.623 -2.322 1.00 . A A . 7 THR HB 1 1
1 96 1 1 8 THR HG1 H -4.607 1.880 -1.228 1.00 . A A . 7 THR HG1 1 1
1 97 1 1 8 THR HG21 H -2.186 2.694 -0.248 1.00 . A A . 7 THR HG21 1 1
1 98 1 1 8 THR HG22 H -1.159 1.329 -0.691 1.00 . A A . 7 THR HG22 1 1
1 99 1 1 8 THR HG23 H -2.739 1.043 0.038 1.00 . A A . 7 THR HG23 1 1
1 100 1 1 8 THR N N -0.570 1.850 -3.062 1.00 . A A . 7 THR N 1 1
1 101 1 1 8 THR O O -0.911 4.432 -2.305 1.00 . A A . 7 THR O 1 1
1 102 1 1 8 THR OG1 O -4.110 2.254 -1.961 1.00 . A A . 7 THR OG1 1 1
1 103 1 1 9 DBU C C -3.826 6.350 -1.437 1.00 . A A . 8 DBU C 1 1
1 104 1 1 9 DBU CA C -3.267 5.970 -2.757 1.00 . A A . 8 DBU CA 1 1
1 105 1 1 9 DBU CB C -2.987 6.901 -3.662 1.00 . A A . 8 DBU CB 1 1
1 106 1 1 9 DBU CG C -2.408 6.574 -5.045 1.00 . A A . 8 DBU CG 1 1
1 107 1 1 9 DBU HG1 H -1.435 6.121 -4.930 1.00 . A A . 8 DBU HG1 1 1
1 108 1 1 9 DBU HG2 H -2.317 7.482 -5.622 1.00 . A A . 8 DBU HG2 1 1
1 109 1 1 9 DBU HG3 H -3.067 5.888 -5.557 1.00 . A A . 8 DBU HG3 1 1
1 110 1 1 9 DBU N N -3.060 4.532 -2.961 1.00 . A A . 8 DBU N 1 1
1 111 1 1 10 . C C -5.045 5.381 1.772 1.00 . A A . 9 BB9 C 1 1
1 112 1 1 10 . CA C -4.621 6.102 0.588 1.00 . A A . 9 BB9 CA 1 1
1 113 1 1 10 . CB C -4.688 7.528 0.495 1.00 . A A . 9 BB9 CB 1 1
1 114 1 1 10 . HB H -5.047 8.194 1.265 1.00 . A A . 9 BB9 HB 1 1
1 115 1 1 10 . N N -4.133 5.494 -0.518 1.00 . A A . 9 BB9 N 1 1
1 116 1 1 10 . O O -5.489 5.913 2.791 1.00 . A A . 9 BB9 O 1 1
1 117 1 1 10 . SG S -4.114 7.995 -1.018 1.00 . A A . 9 BB9 SG 1 1
1 118 1 1 11 . C C -4.083 2.914 3.645 1.00 . A A . 10 TS9 C 1 1
1 119 1 1 11 . CA C -5.284 3.151 2.727 1.00 . A A . 10 TS9 CA 1 1
1 120 1 1 11 . CB C -5.836 1.802 2.145 1.00 . A A . 10 TS9 CB 1 1
1 121 1 1 11 . CD1 C -7.588 1.024 0.367 1.00 . A A . 10 TS9 CD1 1 1
1 122 1 1 11 . CG1 C -7.085 2.149 1.262 1.00 . A A . 10 TS9 CG1 1 1
1 123 1 1 11 . CG2 C -6.213 0.861 3.245 1.00 . A A . 10 TS9 CG2 1 1
1 124 1 1 11 . H H -4.551 3.695 0.816 1.00 . A A . 10 TS9 H 1 1
1 125 1 1 11 . HA H -6.069 3.628 3.295 1.00 . A A . 10 TS9 HA 1 1
1 126 1 1 11 . HD11 H -7.644 0.108 0.934 1.00 . A A . 10 TS9 HD11 1 1
1 127 1 1 11 . HD12 H -6.908 0.895 -0.462 1.00 . A A . 10 TS9 HD12 1 1
1 128 1 1 11 . HD13 H -8.568 1.275 -0.008 1.00 . A A . 10 TS9 HD13 1 1
1 129 1 1 11 . HD2 H -7.821 3.256 2.722 1.00 . A A . 10 TS9 HD2 1 1
1 130 1 1 11 . HG1 H -6.851 2.994 0.634 1.00 . A A . 10 TS9 HG1 1 1
1 131 1 1 11 . HG21 H -6.738 0.012 2.832 1.00 . A A . 10 TS9 HG21 1 1
1 132 1 1 11 . HG22 H -6.852 1.370 3.952 1.00 . A A . 10 TS9 HG22 1 1
1 133 1 1 11 . HG23 H -5.322 0.517 3.748 1.00 . A A . 10 TS9 HG23 1 1
1 134 1 1 11 . HG3 H -4.885 1.580 0.446 1.00 . A A . 10 TS9 HG3 1 1
1 135 1 1 11 . N N -4.909 4.063 1.650 1.00 . A A . 10 TS9 N 1 1
1 136 1 1 11 . OD2 O -8.126 2.531 2.171 1.00 . A A . 10 TS9 OD2 1 1
1 137 1 1 11 . OG3 O -4.841 1.207 1.331 1.00 . A A . 10 TS9 OG3 1 1
1 138 1 1 12 . C C -0.719 1.842 4.180 1.00 . A A . 11 BB9 C 1 1
1 139 1 1 12 . CA C -2.073 2.343 4.309 1.00 . A A . 11 BB9 CA 1 1
1 140 1 1 12 . CB C -2.608 2.780 5.561 1.00 . A A . 11 BB9 CB 1 1
1 141 1 1 12 . HB H -2.081 2.784 6.504 1.00 . A A . 11 BB9 HB 1 1
1 142 1 1 12 . N N -2.938 2.438 3.273 1.00 . A A . 11 BB9 N 1 1
1 143 1 1 12 . O O 0.080 1.749 5.112 1.00 . A A . 11 BB9 O 1 1
1 144 1 1 12 . SG S -4.194 3.287 5.320 1.00 . A A . 11 BB9 SG 1 1
1 145 1 1 13 THR C C 1.483 1.668 1.385 1.00 . A A . 12 THR C 1 1
1 146 1 1 13 THR CA C 0.901 0.942 2.595 1.00 . A A . 12 THR CA 1 1
1 147 1 1 13 THR CB C 0.836 -0.579 2.346 1.00 . A A . 12 THR CB 1 1
1 148 1 1 13 THR CG2 C 0.451 -1.327 3.611 1.00 . A A . 12 THR CG2 1 1
1 149 1 1 13 THR H H -1.085 1.583 2.228 1.00 . A A . 12 THR H 1 1
1 150 1 1 13 THR HA H 1.550 1.106 3.442 1.00 . A A . 12 THR HA 1 1
1 151 1 1 13 THR HB H 1.800 -0.933 2.008 1.00 . A A . 12 THR HB 1 1
1 152 1 1 13 THR HG21 H 1.174 -1.119 4.387 1.00 . A A . 12 THR HG21 1 1
1 153 1 1 13 THR HG22 H 0.433 -2.388 3.411 1.00 . A A . 12 THR HG22 1 1
1 154 1 1 13 THR HG23 H -0.528 -1.005 3.937 1.00 . A A . 12 THR HG23 1 1
1 155 1 1 13 THR N N -0.413 1.483 2.934 1.00 . A A . 12 THR N 1 1
1 156 1 1 13 THR OG1 O -0.210 -0.889 1.340 1.00 . A A . 12 THR OG1 1 1
1 157 1 1 14 . C C 4.114 1.967 -1.042 1.00 . A A . 13 BB9 C 1 1
1 158 1 1 14 . CA C 2.859 2.177 -0.243 1.00 . A A . 13 BB9 CA 1 1
1 159 1 1 14 . CB C 1.868 3.185 -0.464 1.00 . A A . 13 BB9 CB 1 1
1 160 1 1 14 . HB H 1.894 3.933 -1.242 1.00 . A A . 13 BB9 HB 1 1
1 161 1 1 14 . N N 2.594 1.359 0.800 1.00 . A A . 13 BB9 N 1 1
1 162 1 1 14 . SG S 0.657 3.009 0.694 1.00 . A A . 13 BB9 SG 1 1
1 163 1 1 15 . C C 7.312 1.733 0.855 1.00 . A A . 14 MH6 C 1 1
1 164 1 1 15 . CA C 6.302 1.499 -0.197 1.00 . A A . 14 MH6 CA 1 1
1 165 1 1 15 . CB C 6.676 0.579 -1.281 1.00 . A A . 14 MH6 CB 1 1
1 166 1 1 15 . HB2 H 6.781 -0.415 -0.877 1.00 . A A . 14 MH6 HB2 1 1
1 167 1 1 15 . HB3 H 7.620 0.887 -1.707 1.00 . A A . 14 MH6 HB3 1 1
1 168 1 1 15 . N N 5.190 2.130 -0.050 1.00 . A A . 14 MH6 N 1 1
1 169 1 1 16 . C C 10.542 1.103 2.208 1.00 . A A . 15 BB9 C 1 1
1 170 1 1 16 . CA C 9.201 1.564 1.938 1.00 . A A . 15 BB9 CA 1 1
1 171 1 1 16 . CB C 8.533 2.478 2.803 1.00 . A A . 15 BB9 CB 1 1
1 172 1 1 16 . HB H 8.946 2.898 3.708 1.00 . A A . 15 BB9 HB 1 1
1 173 1 1 16 . N N 8.478 1.178 0.865 1.00 . A A . 15 BB9 N 1 1
1 174 1 1 16 . O O 11.209 1.453 3.180 1.00 . A A . 15 BB9 O 1 1
1 175 1 1 16 . SG S 6.999 2.789 2.176 1.00 . A A . 15 BB9 SG 1 1
1 176 1 1 17 DHA C C 12.516 -1.261 0.124 1.00 . A A . 16 DHA C 1 1
1 177 1 1 17 DHA CA C 12.305 -0.406 1.278 1.00 . A A . 16 DHA CA 1 1
1 178 1 1 17 DHA CB C 13.243 -0.268 2.203 1.00 . A A . 16 DHA CB 1 1
1 179 1 1 17 DHA H H 10.379 0.045 0.545 1.00 . A A . 16 DHA H 1 1
1 180 1 1 17 DHA HB1 H 13.076 0.366 3.055 1.00 . A A . 16 DHA HB1 1 1
1 181 1 1 17 DHA HB2 H 14.175 -0.793 2.105 1.00 . A A . 16 DHA HB2 1 1
1 182 1 1 17 DHA N N 10.988 0.250 1.285 1.00 . A A . 16 DHA N 1 1
1 183 1 1 17 DHA O O 11.605 -1.344 -0.699 1.00 . A A . 16 DHA O 1 1
1 184 1 1 18 NH2 HN1 H 13.811 -2.487 -0.779 1.00 . A A . 17 NH2 HN1 1 1
1 185 1 1 18 NH2 HN2 H 14.355 -1.801 0.689 1.00 . A A . 17 NH2 HN2 1 1
1 186 1 1 18 NH2 N N 13.667 -1.910 0.000 1.00 . A A . 17 NH2 N 1 1
2 187 1 1 1 QUA C10 C -3.121 -2.390 -2.322 1.00 . A A . 0 QUA C10 1 1
2 188 1 1 1 QUA C11 C 0.160 -1.207 0.093 1.00 . A A . 0 QUA C11 1 1
2 189 1 1 1 QUA C13 C -1.571 -2.798 -4.314 1.00 . A A . 0 QUA C13 1 1
2 190 1 1 1 QUA C14 C -1.486 -4.313 -4.419 1.00 . A A . 0 QUA C14 1 1
2 191 1 1 1 QUA C2 C -1.012 -1.619 -0.743 1.00 . A A . 0 QUA C2 1 1
2 192 1 1 1 QUA C3 C -0.759 -1.991 -2.057 1.00 . A A . 0 QUA C3 1 1
2 193 1 1 1 QUA C4 C -1.826 -2.385 -2.865 1.00 . A A . 0 QUA C4 1 1
2 194 1 1 1 QUA C5 C -4.306 -2.791 -3.097 1.00 . A A . 0 QUA C5 1 1
2 195 1 1 1 QUA C6 C -5.432 -3.087 -2.521 1.00 . A A . 0 QUA C6 1 1
2 196 1 1 1 QUA C7 C -5.603 -3.043 -0.998 1.00 . A A . 0 QUA C7 1 1
2 197 1 1 1 QUA C8 C -4.658 -1.989 -0.359 1.00 . A A . 0 QUA C8 1 1
2 198 1 1 1 QUA C9 C -3.275 -2.003 -1.000 1.00 . A A . 0 QUA C9 1 1
2 199 1 1 1 QUA H13 H -2.384 -2.460 -4.936 1.00 . A A . 0 QUA H13 1 1
2 200 1 1 1 QUA H141 H -0.683 -4.674 -3.792 1.00 . A A . 0 QUA H141 1 1
2 201 1 1 1 QUA H142 H -1.294 -4.593 -5.445 1.00 . A A . 0 QUA H142 1 1
2 202 1 1 1 QUA H143 H -2.419 -4.750 -4.095 1.00 . A A . 0 QUA H143 1 1
2 203 1 1 1 QUA H15 H 0.167 -2.902 -5.242 1.00 . A A . 0 QUA H15 1 1
2 204 1 1 1 QUA H16 H -5.572 -0.575 -1.384 1.00 . A A . 0 QUA H16 1 1
2 205 1 1 1 QUA HC3 H 0.249 -1.976 -2.446 1.00 . A A . 0 QUA HC3 1 1
2 206 1 1 1 QUA HC5 H -4.243 -2.840 -4.173 1.00 . A A . 0 QUA HC5 1 1
2 207 1 1 1 QUA HC6 H -6.273 -3.375 -3.134 1.00 . A A . 0 QUA HC6 1 1
2 208 1 1 1 QUA HC71 H -6.623 -2.788 -0.756 1.00 . A A . 0 QUA HC71 1 1
2 209 1 1 1 QUA HC8 H -4.565 -2.216 0.694 1.00 . A A . 0 QUA HC8 1 1
2 210 1 1 1 QUA N1 N -2.254 -1.616 -0.190 1.00 . A A . 0 QUA N1 1 1
2 211 1 1 1 QUA O12 O 1.311 -1.150 -0.340 1.00 . A A . 0 QUA O12 1 1
2 212 1 1 1 QUA O15 O -0.352 -2.224 -4.805 1.00 . A A . 0 QUA O15 1 1
2 213 1 1 1 QUA O16 O -5.249 -0.692 -0.488 1.00 . A A . 0 QUA O16 1 1
2 214 1 1 2 ILE C C -4.511 -5.038 1.771 1.00 . A A . 1 ILE C 1 1
2 215 1 1 2 ILE CA C -5.714 -4.620 0.928 1.00 . A A . 1 ILE CA 1 1
2 216 1 1 2 ILE CB C -6.827 -5.681 1.066 1.00 . A A . 1 ILE CB 1 1
2 217 1 1 2 ILE CD1 C -7.426 -8.101 0.513 1.00 . A A . 1 ILE CD1 1 1
2 218 1 1 2 ILE CG1 C -6.441 -6.967 0.325 1.00 . A A . 1 ILE CG1 1 1
2 219 1 1 2 ILE CG2 C -8.147 -5.129 0.541 1.00 . A A . 1 ILE CG2 1 1
2 220 1 1 2 ILE H H -4.371 -4.617 -0.604 1.00 . A A . 1 ILE H 1 1
2 221 1 1 2 ILE HA H -6.094 -3.679 1.304 1.00 . A A . 1 ILE HA 1 1
2 222 1 1 2 ILE HB H -6.953 -5.903 2.116 1.00 . A A . 1 ILE HB 1 1
2 223 1 1 2 ILE HD11 H -8.348 -7.867 0.000 1.00 . A A . 1 ILE HD11 1 1
2 224 1 1 2 ILE HD12 H -7.625 -8.233 1.567 1.00 . A A . 1 ILE HD12 1 1
2 225 1 1 2 ILE HD13 H -7.010 -9.012 0.109 1.00 . A A . 1 ILE HD13 1 1
2 226 1 1 2 ILE HG12 H -6.374 -6.759 -0.733 1.00 . A A . 1 ILE HG12 1 1
2 227 1 1 2 ILE HG13 H -5.478 -7.304 0.680 1.00 . A A . 1 ILE HG13 1 1
2 228 1 1 2 ILE HG21 H -8.097 -5.042 -0.534 1.00 . A A . 1 ILE HG21 1 1
2 229 1 1 2 ILE HG22 H -8.327 -4.157 0.973 1.00 . A A . 1 ILE HG22 1 1
2 230 1 1 2 ILE HG23 H -8.950 -5.797 0.811 1.00 . A A . 1 ILE HG23 1 1
2 231 1 1 2 ILE N N -5.326 -4.423 -0.499 1.00 . A A . 1 ILE N 1 1
2 232 1 1 2 ILE O O -4.511 -4.884 2.992 1.00 . A A . 1 ILE O 1 1
2 233 1 1 3 ALA C C -1.109 -6.116 0.790 1.00 . A A . 2 ALA C 1 1
2 234 1 1 3 ALA CA C -2.265 -5.997 1.780 1.00 . A A . 2 ALA CA 1 1
2 235 1 1 3 ALA CB C -2.487 -7.324 2.489 1.00 . A A . 2 ALA CB 1 1
2 236 1 1 3 ALA H H -3.554 -5.671 0.133 1.00 . A A . 2 ALA H 1 1
2 237 1 1 3 ALA HA H -2.014 -5.254 2.524 1.00 . A A . 2 ALA HA 1 1
2 238 1 1 3 ALA HB1 H -3.297 -7.224 3.196 1.00 . A A . 2 ALA HB1 1 1
2 239 1 1 3 ALA HB2 H -1.585 -7.608 3.012 1.00 . A A . 2 ALA HB2 1 1
2 240 1 1 3 ALA HB3 H -2.735 -8.084 1.763 1.00 . A A . 2 ALA HB3 1 1
2 241 1 1 3 ALA N N -3.486 -5.567 1.105 1.00 . A A . 2 ALA N 1 1
2 242 1 1 3 ALA O O -1.119 -6.989 -0.077 1.00 . A A . 2 ALA O 1 1
2 243 1 1 4 DHA C C 1.982 -4.057 0.524 1.00 . A A . 3 DHA C 1 1
2 244 1 1 4 DHA CA C 1.071 -5.097 0.075 1.00 . A A . 3 DHA CA 1 1
2 245 1 1 4 DHA CB C 1.334 -5.815 -1.007 1.00 . A A . 3 DHA CB 1 1
2 246 1 1 4 DHA H H -0.196 -4.615 1.695 1.00 . A A . 3 DHA H 1 1
2 247 1 1 4 DHA HB1 H 0.648 -6.582 -1.330 1.00 . A A . 3 DHA HB1 1 1
2 248 1 1 4 DHA HB2 H 2.238 -5.632 -1.568 1.00 . A A . 3 DHA HB2 1 1
2 249 1 1 4 DHA N N -0.119 -5.231 0.937 1.00 . A A . 3 DHA N 1 1
2 250 1 1 4 DHA O O 1.671 -3.435 1.539 1.00 . A A . 3 DHA O 1 1
2 251 1 1 5 ALA C C 4.224 -1.773 -0.969 1.00 . A A . 4 ALA C 1 1
2 252 1 1 5 ALA CA C 4.012 -2.734 0.198 1.00 . A A . 4 ALA CA 1 1
2 253 1 1 5 ALA CB C 5.342 -3.316 0.652 1.00 . A A . 4 ALA CB 1 1
2 254 1 1 5 ALA H H 3.296 -4.358 -0.955 1.00 . A A . 4 ALA H 1 1
2 255 1 1 5 ALA HA H 3.582 -2.191 1.026 1.00 . A A . 4 ALA HA 1 1
2 256 1 1 5 ALA HB1 H 5.798 -3.853 -0.166 1.00 . A A . 4 ALA HB1 1 1
2 257 1 1 5 ALA HB2 H 5.176 -3.991 1.478 1.00 . A A . 4 ALA HB2 1 1
2 258 1 1 5 ALA HB3 H 5.997 -2.516 0.965 1.00 . A A . 4 ALA HB3 1 1
2 259 1 1 5 ALA N N 3.092 -3.806 -0.173 1.00 . A A . 4 ALA N 1 1
2 260 1 1 5 ALA O O 4.524 -2.199 -2.084 1.00 . A A . 4 ALA O 1 1
2 261 1 1 6 SER C C 3.192 0.448 -2.797 1.00 . A A . 5 SER C 1 1
2 262 1 1 6 SER CA C 4.225 0.572 -1.775 1.00 . A A . 5 SER CA 1 1
2 263 1 1 6 SER CB C 5.661 0.537 -2.375 1.00 . A A . 5 SER CB 1 1
2 264 1 1 6 SER H H 3.851 -0.200 0.215 1.00 . A A . 5 SER H 1 1
2 265 1 1 6 SER HB2 H 5.801 -0.375 -2.932 1.00 . A A . 5 SER HB2 1 1
2 266 1 1 6 SER HB3 H 5.801 1.384 -3.029 1.00 . A A . 5 SER HB3 1 1
2 267 1 1 6 SER N N 4.069 -0.473 -0.700 1.00 . A A . 5 SER N 1 1
2 268 1 1 7 . C C -0.087 1.097 -4.063 1.00 . A A . 6 BB9 C 1 1
2 269 1 1 7 . CA C 1.278 0.654 -3.864 1.00 . A A . 6 BB9 CA 1 1
2 270 1 1 7 . CB C 1.978 -0.132 -4.827 1.00 . A A . 6 BB9 CB 1 1
2 271 1 1 7 . HB H 1.584 -0.470 -5.774 1.00 . A A . 6 BB9 HB 1 1
2 272 1 1 7 . N N 1.997 0.947 -2.758 1.00 . A A . 6 BB9 N 1 1
2 273 1 1 7 . O O -0.765 0.842 -5.061 1.00 . A A . 6 BB9 O 1 1
2 274 1 1 7 . SG S 3.525 -0.441 -4.237 1.00 . A A . 6 BB9 SG 1 1
2 275 1 1 8 THR C C -1.904 3.851 -2.717 1.00 . A A . 7 THR C 1 1
2 276 1 1 8 THR CA C -1.905 2.358 -3.032 1.00 . A A . 7 THR CA 1 1
2 277 1 1 8 THR CB C -2.794 1.618 -2.009 1.00 . A A . 7 THR CB 1 1
2 278 1 1 8 THR CG2 C -2.181 1.656 -0.616 1.00 . A A . 7 THR CG2 1 1
2 279 1 1 8 THR H H 0.043 1.999 -2.282 1.00 . A A . 7 THR H 1 1
2 280 1 1 8 THR HA H -2.331 2.212 -4.015 1.00 . A A . 7 THR HA 1 1
2 281 1 1 8 THR HB H -2.883 0.585 -2.316 1.00 . A A . 7 THR HB 1 1
2 282 1 1 8 THR HG1 H -4.720 1.586 -1.585 1.00 . A A . 7 THR HG1 1 1
2 283 1 1 8 THR HG21 H -2.762 1.035 0.050 1.00 . A A . 7 THR HG21 1 1
2 284 1 1 8 THR HG22 H -2.179 2.673 -0.249 1.00 . A A . 7 THR HG22 1 1
2 285 1 1 8 THR HG23 H -1.167 1.287 -0.657 1.00 . A A . 7 THR HG23 1 1
2 286 1 1 8 THR N N -0.546 1.821 -3.045 1.00 . A A . 7 THR N 1 1
2 287 1 1 8 THR O O -0.898 4.401 -2.268 1.00 . A A . 7 THR O 1 1
2 288 1 1 8 THR OG1 O -4.100 2.206 -1.976 1.00 . A A . 7 THR OG1 1 1
2 289 1 1 9 DBU C C -3.824 6.325 -1.446 1.00 . A A . 8 DBU C 1 1
2 290 1 1 9 DBU CA C -3.244 5.941 -2.756 1.00 . A A . 8 DBU CA 1 1
2 291 1 1 9 DBU CB C -2.946 6.869 -3.659 1.00 . A A . 8 DBU CB 1 1
2 292 1 1 9 DBU CG C -2.345 6.537 -5.031 1.00 . A A . 8 DBU CG 1 1
2 293 1 1 9 DBU HG1 H -1.403 6.024 -4.897 1.00 . A A . 8 DBU HG1 1 1
2 294 1 1 9 DBU HG2 H -2.181 7.450 -5.583 1.00 . A A . 8 DBU HG2 1 1
2 295 1 1 9 DBU HG3 H -3.026 5.903 -5.579 1.00 . A A . 8 DBU HG3 1 1
2 296 1 1 9 DBU N N -3.039 4.503 -2.955 1.00 . A A . 8 DBU N 1 1
2 297 1 1 10 . C C -5.058 5.366 1.758 1.00 . A A . 9 BB9 C 1 1
2 298 1 1 10 . CA C -4.636 6.082 0.572 1.00 . A A . 9 BB9 CA 1 1
2 299 1 1 10 . CB C -4.728 7.506 0.464 1.00 . A A . 9 BB9 CB 1 1
2 300 1 1 10 . HB H -5.107 8.172 1.223 1.00 . A A . 9 BB9 HB 1 1
2 301 1 1 10 . N N -4.124 5.472 -0.522 1.00 . A A . 9 BB9 N 1 1
2 302 1 1 10 . O O -5.522 5.899 2.767 1.00 . A A . 9 BB9 O 1 1
2 303 1 1 10 . SG S -4.147 7.967 -1.049 1.00 . A A . 9 BB9 SG 1 1
2 304 1 1 11 . C C -4.073 2.900 3.647 1.00 . A A . 10 TS9 C 1 1
2 305 1 1 11 . CA C -5.276 3.143 2.731 1.00 . A A . 10 TS9 CA 1 1
2 306 1 1 11 . CB C -5.845 1.801 2.150 1.00 . A A . 10 TS9 CB 1 1
2 307 1 1 11 . CD1 C -7.642 1.052 0.404 1.00 . A A . 10 TS9 CD1 1 1
2 308 1 1 11 . CG1 C -7.120 2.159 1.311 1.00 . A A . 10 TS9 CG1 1 1
2 309 1 1 11 . CG2 C -6.191 0.846 3.250 1.00 . A A . 10 TS9 CG2 1 1
2 310 1 1 11 . H H -4.508 3.680 0.831 1.00 . A A . 10 TS9 H 1 1
2 311 1 1 11 . HA H -6.055 3.630 3.300 1.00 . A A . 10 TS9 HA 1 1
2 312 1 1 11 . HD11 H -8.610 1.332 0.016 1.00 . A A . 10 TS9 HD11 1 1
2 313 1 1 11 . HD12 H -7.730 0.134 0.965 1.00 . A A . 10 TS9 HD12 1 1
2 314 1 1 11 . HD13 H -6.956 0.908 -0.417 1.00 . A A . 10 TS9 HD13 1 1
2 315 1 1 11 . HD2 H -7.726 2.805 3.075 1.00 . A A . 10 TS9 HD2 1 1
2 316 1 1 11 . HG1 H -6.907 3.020 0.694 1.00 . A A . 10 TS9 HG1 1 1
2 317 1 1 11 . HG21 H -6.793 1.351 3.990 1.00 . A A . 10 TS9 HG21 1 1
2 318 1 1 11 . HG22 H -5.285 0.480 3.711 1.00 . A A . 10 TS9 HG22 1 1
2 319 1 1 11 . HG23 H -6.747 0.014 2.844 1.00 . A A . 10 TS9 HG23 1 1
2 320 1 1 11 . HG3 H -4.458 0.477 1.751 1.00 . A A . 10 TS9 HG3 1 1
2 321 1 1 11 . N N -4.895 4.050 1.652 1.00 . A A . 10 TS9 N 1 1
2 322 1 1 11 . OD2 O -8.137 2.515 2.257 1.00 . A A . 10 TS9 OD2 1 1
2 323 1 1 11 . OG3 O -4.875 1.216 1.301 1.00 . A A . 10 TS9 OG3 1 1
2 324 1 1 12 . C C -0.715 1.807 4.179 1.00 . A A . 11 BB9 C 1 1
2 325 1 1 12 . CA C -2.065 2.319 4.308 1.00 . A A . 11 BB9 CA 1 1
2 326 1 1 12 . CB C -2.592 2.768 5.559 1.00 . A A . 11 BB9 CB 1 1
2 327 1 1 12 . HB H -2.062 2.774 6.499 1.00 . A A . 11 BB9 HB 1 1
2 328 1 1 12 . N N -2.933 2.413 3.272 1.00 . A A . 11 BB9 N 1 1
2 329 1 1 12 . O O 0.084 1.716 5.112 1.00 . A A . 11 BB9 O 1 1
2 330 1 1 12 . SG S -4.176 3.285 5.319 1.00 . A A . 11 BB9 SG 1 1
2 331 1 1 13 THR C C 1.489 1.634 1.394 1.00 . A A . 12 THR C 1 1
2 332 1 1 13 THR CA C 0.905 0.901 2.598 1.00 . A A . 12 THR CA 1 1
2 333 1 1 13 THR CB C 0.840 -0.618 2.341 1.00 . A A . 12 THR CB 1 1
2 334 1 1 13 THR CG2 C 0.462 -1.376 3.604 1.00 . A A . 12 THR CG2 1 1
2 335 1 1 13 THR H H -1.085 1.533 2.230 1.00 . A A . 12 THR H 1 1
2 336 1 1 13 THR HA H 1.551 1.061 3.450 1.00 . A A . 12 THR HA 1 1
2 337 1 1 13 THR HB H 1.804 -0.969 1.997 1.00 . A A . 12 THR HB 1 1
2 338 1 1 13 THR HG21 H 0.434 -2.434 3.392 1.00 . A A . 12 THR HG21 1 1
2 339 1 1 13 THR HG22 H -0.511 -1.050 3.941 1.00 . A A . 12 THR HG22 1 1
2 340 1 1 13 THR HG23 H 1.194 -1.182 4.373 1.00 . A A . 12 THR HG23 1 1
2 341 1 1 13 THR N N -0.412 1.440 2.935 1.00 . A A . 12 THR N 1 1
2 342 1 1 13 THR OG1 O -0.210 -0.923 1.339 1.00 . A A . 12 THR OG1 1 1
2 343 1 1 14 . C C 4.127 1.951 -1.025 1.00 . A A . 13 BB9 C 1 1
2 344 1 1 14 . CA C 2.869 2.152 -0.227 1.00 . A A . 13 BB9 CA 1 1
2 345 1 1 14 . CB C 1.875 3.158 -0.448 1.00 . A A . 13 BB9 CB 1 1
2 346 1 1 14 . HB H 1.900 3.909 -1.224 1.00 . A A . 13 BB9 HB 1 1
2 347 1 1 14 . N N 2.604 1.330 0.812 1.00 . A A . 13 BB9 N 1 1
2 348 1 1 14 . SG S 0.661 2.974 0.705 1.00 . A A . 13 BB9 SG 1 1
2 349 1 1 15 . C C 7.338 1.773 0.858 1.00 . A A . 14 MH6 C 1 1
2 350 1 1 15 . CA C 6.324 1.517 -0.186 1.00 . A A . 14 MH6 CA 1 1
2 351 1 1 15 . CB C 6.704 0.593 -1.265 1.00 . A A . 14 MH6 CB 1 1
2 352 1 1 15 . HB2 H 6.822 -0.397 -0.855 1.00 . A A . 14 MH6 HB2 1 1
2 353 1 1 15 . HB3 H 7.643 0.911 -1.697 1.00 . A A . 14 MH6 HB3 1 1
2 354 1 1 15 . N N 5.206 2.134 -0.037 1.00 . A A . 14 MH6 N 1 1
2 355 1 1 16 . C C 10.597 1.193 2.172 1.00 . A A . 15 BB9 C 1 1
2 356 1 1 16 . CA C 9.241 1.641 1.926 1.00 . A A . 15 BB9 CA 1 1
2 357 1 1 16 . CB C 8.560 2.551 2.795 1.00 . A A . 15 BB9 CB 1 1
2 358 1 1 16 . HB H 8.967 2.987 3.696 1.00 . A A . 15 BB9 HB 1 1
2 359 1 1 16 . N N 8.513 1.239 0.860 1.00 . A A . 15 BB9 N 1 1
2 360 1 1 16 . O O 11.280 1.546 3.133 1.00 . A A . 15 BB9 O 1 1
2 361 1 1 16 . SG S 7.017 2.829 2.177 1.00 . A A . 15 BB9 SG 1 1
2 362 1 1 17 DHA C C 12.498 -1.172 0.014 1.00 . A A . 16 DHA C 1 1
2 363 1 1 17 DHA CA C 12.352 -0.303 1.177 1.00 . A A . 16 DHA CA 1 1
2 364 1 1 17 DHA CB C 13.329 -0.145 2.062 1.00 . A A . 16 DHA CB 1 1
2 365 1 1 17 DHA H H 10.399 0.139 0.512 1.00 . A A . 16 DHA H 1 1
2 366 1 1 17 DHA HB1 H 13.190 0.503 2.911 1.00 . A A . 16 DHA HB1 1 1
2 367 1 1 17 DHA HB2 H 14.265 -0.664 1.936 1.00 . A A . 16 DHA HB2 1 1
2 368 1 1 17 DHA N N 11.029 0.346 1.234 1.00 . A A . 16 DHA N 1 1
2 369 1 1 17 DHA O O 11.535 -1.253 -0.748 1.00 . A A . 16 DHA O 1 1
2 370 1 1 18 NH2 HN1 H 13.709 -2.415 -0.980 1.00 . A A . 17 NH2 HN1 1 1
2 371 1 1 18 NH2 HN2 H 14.372 -1.744 0.438 1.00 . A A . 17 NH2 HN2 1 1
2 372 1 1 18 NH2 N N 13.632 -1.837 -0.193 1.00 . A A . 17 NH2 N 1 1
3 373 1 1 1 QUA C10 C -3.086 -2.379 -2.327 1.00 . A A . 0 QUA C10 1 1
3 374 1 1 1 QUA C11 C 0.155 -1.175 0.129 1.00 . A A . 0 QUA C11 1 1
3 375 1 1 1 QUA C13 C -1.514 -2.698 -4.319 1.00 . A A . 0 QUA C13 1 1
3 376 1 1 1 QUA C14 C -1.377 -4.208 -4.455 1.00 . A A . 0 QUA C14 1 1
3 377 1 1 1 QUA C2 C -1.006 -1.595 -0.718 1.00 . A A . 0 QUA C2 1 1
3 378 1 1 1 QUA C3 C -0.737 -1.928 -2.039 1.00 . A A . 0 QUA C3 1 1
3 379 1 1 1 QUA C4 C -1.789 -2.328 -2.863 1.00 . A A . 0 QUA C4 1 1
3 380 1 1 1 QUA C5 C -4.256 -2.791 -3.120 1.00 . A A . 0 QUA C5 1 1
3 381 1 1 1 QUA C6 C -5.377 -3.130 -2.560 1.00 . A A . 0 QUA C6 1 1
3 382 1 1 1 QUA C7 C -5.560 -3.129 -1.037 1.00 . A A . 0 QUA C7 1 1
3 383 1 1 1 QUA C8 C -4.645 -2.068 -0.363 1.00 . A A . 0 QUA C8 1 1
3 384 1 1 1 QUA C9 C -3.258 -2.030 -0.996 1.00 . A A . 0 QUA C9 1 1
3 385 1 1 1 QUA H13 H -2.337 -2.376 -4.937 1.00 . A A . 0 QUA H13 1 1
3 386 1 1 1 QUA H141 H -2.289 -4.684 -4.126 1.00 . A A . 0 QUA H141 1 1
3 387 1 1 1 QUA H142 H -0.552 -4.551 -3.848 1.00 . A A . 0 QUA H142 1 1
3 388 1 1 1 QUA H143 H -1.193 -4.461 -5.489 1.00 . A A . 0 QUA H143 1 1
3 389 1 1 1 QUA H15 H 0.324 -2.744 -5.036 1.00 . A A . 0 QUA H15 1 1
3 390 1 1 1 QUA H16 H -4.638 -0.145 -0.801 1.00 . A A . 0 QUA H16 1 1
3 391 1 1 1 QUA HC3 H 0.272 -1.879 -2.422 1.00 . A A . 0 QUA HC3 1 1
3 392 1 1 1 QUA HC5 H -4.184 -2.811 -4.196 1.00 . A A . 0 QUA HC5 1 1
3 393 1 1 1 QUA HC6 H -6.207 -3.422 -3.186 1.00 . A A . 0 QUA HC6 1 1
3 394 1 1 1 QUA HC71 H -6.587 -2.904 -0.797 1.00 . A A . 0 QUA HC71 1 1
3 395 1 1 1 QUA HC8 H -4.551 -2.322 0.683 1.00 . A A . 0 QUA HC8 1 1
3 396 1 1 1 QUA N1 N -2.250 -1.637 -0.171 1.00 . A A . 0 QUA N1 1 1
3 397 1 1 1 QUA O12 O 1.308 -1.112 -0.294 1.00 . A A . 0 QUA O12 1 1
3 398 1 1 1 QUA O15 O -0.315 -2.071 -4.792 1.00 . A A . 0 QUA O15 1 1
3 399 1 1 1 QUA O16 O -5.269 -0.784 -0.458 1.00 . A A . 0 QUA O16 1 1
3 400 1 1 2 ILE C C -4.438 -5.121 1.703 1.00 . A A . 1 ILE C 1 1
3 401 1 1 2 ILE CA C -5.649 -4.755 0.849 1.00 . A A . 1 ILE CA 1 1
3 402 1 1 2 ILE CB C -6.704 -5.875 0.958 1.00 . A A . 1 ILE CB 1 1
3 403 1 1 2 ILE CD1 C -7.148 -8.319 0.367 1.00 . A A . 1 ILE CD1 1 1
3 404 1 1 2 ILE CG1 C -6.280 -7.099 0.137 1.00 . A A . 1 ILE CG1 1 1
3 405 1 1 2 ILE CG2 C -8.063 -5.362 0.499 1.00 . A A . 1 ILE CG2 1 1
3 406 1 1 2 ILE H H -4.295 -4.686 -0.671 1.00 . A A . 1 ILE H 1 1
3 407 1 1 2 ILE HA H -6.082 -3.842 1.235 1.00 . A A . 1 ILE HA 1 1
3 408 1 1 2 ILE HB H -6.788 -6.159 1.997 1.00 . A A . 1 ILE HB 1 1
3 409 1 1 2 ILE HD11 H -8.138 -8.136 -0.023 1.00 . A A . 1 ILE HD11 1 1
3 410 1 1 2 ILE HD12 H -7.212 -8.519 1.427 1.00 . A A . 1 ILE HD12 1 1
3 411 1 1 2 ILE HD13 H -6.714 -9.170 -0.135 1.00 . A A . 1 ILE HD13 1 1
3 412 1 1 2 ILE HG12 H -6.330 -6.854 -0.912 1.00 . A A . 1 ILE HG12 1 1
3 413 1 1 2 ILE HG13 H -5.264 -7.363 0.392 1.00 . A A . 1 ILE HG13 1 1
3 414 1 1 2 ILE HG21 H -8.302 -4.454 1.033 1.00 . A A . 1 ILE HG21 1 1
3 415 1 1 2 ILE HG22 H -8.817 -6.107 0.701 1.00 . A A . 1 ILE HG22 1 1
3 416 1 1 2 ILE HG23 H -8.031 -5.158 -0.561 1.00 . A A . 1 ILE HG23 1 1
3 417 1 1 2 ILE N N -5.254 -4.515 -0.570 1.00 . A A . 1 ILE N 1 1
3 418 1 1 2 ILE O O -4.391 -4.818 2.895 1.00 . A A . 1 ILE O 1 1
3 419 1 1 3 ALA C C -1.072 -6.261 0.785 1.00 . A A . 2 ALA C 1 1
3 420 1 1 3 ALA CA C -2.236 -6.164 1.767 1.00 . A A . 2 ALA CA 1 1
3 421 1 1 3 ALA CB C -2.431 -7.488 2.490 1.00 . A A . 2 ALA CB 1 1
3 422 1 1 3 ALA H H -3.569 -6.002 0.132 1.00 . A A . 2 ALA H 1 1
3 423 1 1 3 ALA HA H -2.009 -5.407 2.503 1.00 . A A . 2 ALA HA 1 1
3 424 1 1 3 ALA HB1 H -3.263 -7.405 3.172 1.00 . A A . 2 ALA HB1 1 1
3 425 1 1 3 ALA HB2 H -1.535 -7.733 3.041 1.00 . A A . 2 ALA HB2 1 1
3 426 1 1 3 ALA HB3 H -2.634 -8.266 1.767 1.00 . A A . 2 ALA HB3 1 1
3 427 1 1 3 ALA N N -3.462 -5.775 1.079 1.00 . A A . 2 ALA N 1 1
3 428 1 1 3 ALA O O -1.020 -7.177 -0.035 1.00 . A A . 2 ALA O 1 1
3 429 1 1 4 DHA C C 1.926 -4.081 0.469 1.00 . A A . 3 DHA C 1 1
3 430 1 1 4 DHA CA C 1.031 -5.133 0.014 1.00 . A A . 3 DHA CA 1 1
3 431 1 1 4 DHA CB C 1.293 -5.827 -1.083 1.00 . A A . 3 DHA CB 1 1
3 432 1 1 4 DHA H H -0.251 -4.673 1.627 1.00 . A A . 3 DHA H 1 1
3 433 1 1 4 DHA HB1 H 0.617 -6.601 -1.409 1.00 . A A . 3 DHA HB1 1 1
3 434 1 1 4 DHA HB2 H 2.183 -5.616 -1.656 1.00 . A A . 3 DHA HB2 1 1
3 435 1 1 4 DHA N N -0.142 -5.309 0.889 1.00 . A A . 3 DHA N 1 1
3 436 1 1 4 DHA O O 1.616 -3.485 1.500 1.00 . A A . 3 DHA O 1 1
3 437 1 1 5 ALA C C 4.161 -1.759 -1.004 1.00 . A A . 4 ALA C 1 1
3 438 1 1 5 ALA CA C 3.929 -2.724 0.154 1.00 . A A . 4 ALA CA 1 1
3 439 1 1 5 ALA CB C 5.253 -3.302 0.635 1.00 . A A . 4 ALA CB 1 1
3 440 1 1 5 ALA H H 3.220 -4.322 -1.037 1.00 . A A . 4 ALA H 1 1
3 441 1 1 5 ALA HA H 3.481 -2.183 0.975 1.00 . A A . 4 ALA HA 1 1
3 442 1 1 5 ALA HB1 H 5.072 -3.976 1.459 1.00 . A A . 4 ALA HB1 1 1
3 443 1 1 5 ALA HB2 H 5.899 -2.500 0.959 1.00 . A A . 4 ALA HB2 1 1
3 444 1 1 5 ALA HB3 H 5.724 -3.840 -0.174 1.00 . A A . 4 ALA HB3 1 1
3 445 1 1 5 ALA N N 3.020 -3.797 -0.235 1.00 . A A . 4 ALA N 1 1
3 446 1 1 5 ALA O O 4.441 -2.183 -2.126 1.00 . A A . 4 ALA O 1 1
3 447 1 1 6 SER C C 3.185 0.484 -2.817 1.00 . A A . 5 SER C 1 1
3 448 1 1 6 SER CA C 4.213 0.591 -1.786 1.00 . A A . 5 SER CA 1 1
3 449 1 1 6 SER CB C 5.653 0.545 -2.374 1.00 . A A . 5 SER CB 1 1
3 450 1 1 6 SER H H 3.836 -0.191 0.198 1.00 . A A . 5 SER H 1 1
3 451 1 1 6 SER HB2 H 5.786 -0.361 -2.944 1.00 . A A . 5 SER HB2 1 1
3 452 1 1 6 SER HB3 H 5.810 1.401 -3.013 1.00 . A A . 5 SER HB3 1 1
3 453 1 1 6 SER N N 4.039 -0.460 -0.722 1.00 . A A . 5 SER N 1 1
3 454 1 1 7 . C C -0.102 1.109 -4.071 1.00 . A A . 6 BB9 C 1 1
3 455 1 1 7 . CA C 1.272 0.689 -3.883 1.00 . A A . 6 BB9 CA 1 1
3 456 1 1 7 . CB C 1.991 -0.044 -4.872 1.00 . A A . 6 BB9 CB 1 1
3 457 1 1 7 . HB H 1.607 -0.355 -5.832 1.00 . A A . 6 BB9 HB 1 1
3 458 1 1 7 . N N 1.979 0.955 -2.765 1.00 . A A . 6 BB9 N 1 1
3 459 1 1 7 . O O -0.774 0.866 -5.074 1.00 . A A . 6 BB9 O 1 1
3 460 1 1 7 . SG S 3.542 -0.343 -4.289 1.00 . A A . 6 BB9 SG 1 1
3 461 1 1 8 THR C C -1.980 3.806 -2.737 1.00 . A A . 7 THR C 1 1
3 462 1 1 8 THR CA C -1.946 2.305 -3.008 1.00 . A A . 7 THR CA 1 1
3 463 1 1 8 THR CB C -2.795 1.573 -1.946 1.00 . A A . 7 THR CB 1 1
3 464 1 1 8 THR CG2 C -2.146 1.655 -0.570 1.00 . A A . 7 THR CG2 1 1
3 465 1 1 8 THR H H 0.019 1.987 -2.276 1.00 . A A . 7 THR H 1 1
3 466 1 1 8 THR HA H -2.387 2.119 -3.977 1.00 . A A . 7 THR HA 1 1
3 467 1 1 8 THR HB H -2.873 0.534 -2.227 1.00 . A A . 7 THR HB 1 1
3 468 1 1 8 THR HG1 H -4.374 2.418 -2.772 1.00 . A A . 7 THR HG1 1 1
3 469 1 1 8 THR HG21 H -1.129 1.300 -0.631 1.00 . A A . 7 THR HG21 1 1
3 470 1 1 8 THR HG22 H -2.700 1.040 0.125 1.00 . A A . 7 THR HG22 1 1
3 471 1 1 8 THR HG23 H -2.152 2.679 -0.227 1.00 . A A . 7 THR HG23 1 1
3 472 1 1 8 THR N N -0.573 1.803 -3.036 1.00 . A A . 7 THR N 1 1
3 473 1 1 8 THR O O -0.984 4.393 -2.311 1.00 . A A . 7 THR O 1 1
3 474 1 1 8 THR OG1 O -4.109 2.140 -1.892 1.00 . A A . 7 THR OG1 1 1
3 475 1 1 9 DBU C C -3.911 6.286 -1.531 1.00 . A A . 8 DBU C 1 1
3 476 1 1 9 DBU CA C -3.369 5.862 -2.843 1.00 . A A . 8 DBU CA 1 1
3 477 1 1 9 DBU CB C -3.130 6.757 -3.796 1.00 . A A . 8 DBU CB 1 1
3 478 1 1 9 DBU CG C -2.569 6.381 -5.175 1.00 . A A . 8 DBU CG 1 1
3 479 1 1 9 DBU HG1 H -2.475 7.271 -5.779 1.00 . A A . 8 DBU HG1 1 1
3 480 1 1 9 DBU HG2 H -3.239 5.686 -5.659 1.00 . A A . 8 DBU HG2 1 1
3 481 1 1 9 DBU HG3 H -1.599 5.921 -5.056 1.00 . A A . 8 DBU HG3 1 1
3 482 1 1 9 DBU N N -3.131 4.422 -2.988 1.00 . A A . 8 DBU N 1 1
3 483 1 1 10 . C C -5.054 5.431 1.738 1.00 . A A . 9 BB9 C 1 1
3 484 1 1 10 . CA C -4.665 6.107 0.517 1.00 . A A . 9 BB9 CA 1 1
3 485 1 1 10 . CB C -4.759 7.528 0.366 1.00 . A A . 9 BB9 CB 1 1
3 486 1 1 10 . HB H -5.116 8.219 1.115 1.00 . A A . 9 BB9 HB 1 1
3 487 1 1 10 . N N -4.185 5.463 -0.572 1.00 . A A . 9 BB9 N 1 1
3 488 1 1 10 . O O -5.487 6.000 2.741 1.00 . A A . 9 BB9 O 1 1
3 489 1 1 10 . SG S -4.221 7.941 -1.176 1.00 . A A . 9 BB9 SG 1 1
3 490 1 1 11 . C C -3.976 3.092 3.693 1.00 . A A . 10 TS9 C 1 1
3 491 1 1 11 . CA C -5.213 3.249 2.809 1.00 . A A . 10 TS9 CA 1 1
3 492 1 1 11 . CB C -5.753 1.858 2.324 1.00 . A A . 10 TS9 CB 1 1
3 493 1 1 11 . CD1 C -7.593 0.937 0.712 1.00 . A A . 10 TS9 CD1 1 1
3 494 1 1 11 . CG1 C -7.066 2.123 1.511 1.00 . A A . 10 TS9 CG1 1 1
3 495 1 1 11 . CG2 C -6.025 0.958 3.488 1.00 . A A . 10 TS9 CG2 1 1
3 496 1 1 11 . H H -4.565 3.708 0.844 1.00 . A A . 10 TS9 H 1 1
3 497 1 1 11 . HA H -5.989 3.739 3.379 1.00 . A A . 10 TS9 HA 1 1
3 498 1 1 11 . HD11 H -6.961 0.776 -0.148 1.00 . A A . 10 TS9 HD11 1 1
3 499 1 1 11 . HD12 H -8.601 1.144 0.384 1.00 . A A . 10 TS9 HD12 1 1
3 500 1 1 11 . HD13 H -7.591 0.053 1.332 1.00 . A A . 10 TS9 HD13 1 1
3 501 1 1 11 . HD2 H -8.674 3.133 2.052 1.00 . A A . 10 TS9 HD2 1 1
3 502 1 1 11 . HG1 H -6.899 2.939 0.824 1.00 . A A . 10 TS9 HG1 1 1
3 503 1 1 11 . HG21 H -6.555 0.079 3.151 1.00 . A A . 10 TS9 HG21 1 1
3 504 1 1 11 . HG22 H -6.628 1.482 4.215 1.00 . A A . 10 TS9 HG22 1 1
3 505 1 1 11 . HG23 H -5.092 0.659 3.942 1.00 . A A . 10 TS9 HG23 1 1
3 506 1 1 11 . HG3 H -3.953 1.715 1.565 1.00 . A A . 10 TS9 HG3 1 1
3 507 1 1 11 . N N -4.898 4.112 1.674 1.00 . A A . 10 TS9 N 1 1
3 508 1 1 11 . OD2 O -8.055 2.526 2.467 1.00 . A A . 10 TS9 OD2 1 1
3 509 1 1 11 . OG3 O -4.792 1.257 1.473 1.00 . A A . 10 TS9 OG3 1 1
3 510 1 1 12 . C C -0.613 2.005 4.192 1.00 . A A . 11 BB9 C 1 1
3 511 1 1 12 . CA C -1.949 2.552 4.326 1.00 . A A . 11 BB9 CA 1 1
3 512 1 1 12 . CB C -2.411 3.147 5.541 1.00 . A A . 11 BB9 CB 1 1
3 513 1 1 12 . HB H -1.838 3.249 6.451 1.00 . A A . 11 BB9 HB 1 1
3 514 1 1 12 . N N -2.860 2.546 3.326 1.00 . A A . 11 BB9 N 1 1
3 515 1 1 12 . O O 0.227 1.997 5.092 1.00 . A A . 11 BB9 O 1 1
3 516 1 1 12 . SG S -3.997 3.663 5.314 1.00 . A A . 11 BB9 SG 1 1
3 517 1 1 13 THR C C 1.499 1.655 1.410 1.00 . A A . 12 THR C 1 1
3 518 1 1 13 THR CA C 0.921 0.935 2.626 1.00 . A A . 12 THR CA 1 1
3 519 1 1 13 THR CB C 0.822 -0.585 2.380 1.00 . A A . 12 THR CB 1 1
3 520 1 1 13 THR CG2 C 0.420 -1.322 3.648 1.00 . A A . 12 THR CG2 1 1
3 521 1 1 13 THR H H -1.091 1.521 2.309 1.00 . A A . 12 THR H 1 1
3 522 1 1 13 THR HA H 1.584 1.087 3.466 1.00 . A A . 12 THR HA 1 1
3 523 1 1 13 THR HB H 1.781 -0.960 2.048 1.00 . A A . 12 THR HB 1 1
3 524 1 1 13 THR HG21 H 1.177 -1.175 4.404 1.00 . A A . 12 THR HG21 1 1
3 525 1 1 13 THR HG22 H 0.322 -2.376 3.437 1.00 . A A . 12 THR HG22 1 1
3 526 1 1 13 THR HG23 H -0.524 -0.936 4.004 1.00 . A A . 12 THR HG23 1 1
3 527 1 1 13 THR N N -0.377 1.506 2.980 1.00 . A A . 12 THR N 1 1
3 528 1 1 13 THR OG1 O -0.226 -0.881 1.371 1.00 . A A . 12 THR OG1 1 1
3 529 1 1 14 . C C 4.124 1.962 -1.022 1.00 . A A . 13 BB9 C 1 1
3 530 1 1 14 . CA C 2.868 2.163 -0.223 1.00 . A A . 13 BB9 CA 1 1
3 531 1 1 14 . CB C 1.870 3.161 -0.450 1.00 . A A . 13 BB9 CB 1 1
3 532 1 1 14 . HB H 1.887 3.904 -1.233 1.00 . A A . 13 BB9 HB 1 1
3 533 1 1 14 . N N 2.612 1.351 0.827 1.00 . A A . 13 BB9 N 1 1
3 534 1 1 14 . SG S 0.661 2.984 0.710 1.00 . A A . 13 BB9 SG 1 1
3 535 1 1 15 . C C 7.316 1.727 0.886 1.00 . A A . 14 MH6 C 1 1
3 536 1 1 15 . CA C 6.309 1.492 -0.170 1.00 . A A . 14 MH6 CA 1 1
3 537 1 1 15 . CB C 6.684 0.571 -1.252 1.00 . A A . 14 MH6 CB 1 1
3 538 1 1 15 . HB2 H 6.776 -0.426 -0.850 1.00 . A A . 14 MH6 HB2 1 1
3 539 1 1 15 . HB3 H 7.634 0.872 -1.670 1.00 . A A . 14 MH6 HB3 1 1
3 540 1 1 15 . N N 5.198 2.124 -0.027 1.00 . A A . 14 MH6 N 1 1
3 541 1 1 16 . C C 10.552 1.089 2.234 1.00 . A A . 15 BB9 C 1 1
3 542 1 1 16 . CA C 9.206 1.557 1.973 1.00 . A A . 15 BB9 CA 1 1
3 543 1 1 16 . CB C 8.528 2.472 2.842 1.00 . A A . 15 BB9 CB 1 1
3 544 1 1 16 . HB H 8.932 2.895 3.750 1.00 . A A . 15 BB9 HB 1 1
3 545 1 1 16 . N N 8.483 1.174 0.897 1.00 . A A . 15 BB9 N 1 1
3 546 1 1 16 . O O 11.224 1.419 3.210 1.00 . A A . 15 BB9 O 1 1
3 547 1 1 16 . SG S 6.996 2.777 2.208 1.00 . A A . 15 BB9 SG 1 1
3 548 1 1 17 DHA C C 12.535 -1.129 -0.001 1.00 . A A . 16 DHA C 1 1
3 549 1 1 17 DHA CA C 12.312 -0.404 1.245 1.00 . A A . 16 DHA CA 1 1
3 550 1 1 17 DHA CB C 13.223 -0.371 2.210 1.00 . A A . 16 DHA CB 1 1
3 551 1 1 17 DHA H H 10.382 0.082 0.541 1.00 . A A . 16 DHA H 1 1
3 552 1 1 17 DHA HB1 H 13.028 0.173 3.120 1.00 . A A . 16 DHA HB1 1 1
3 553 1 1 17 DHA HB2 H 14.162 -0.886 2.091 1.00 . A A . 16 DHA HB2 1 1
3 554 1 1 17 DHA N N 10.995 0.258 1.286 1.00 . A A . 16 DHA N 1 1
3 555 1 1 17 DHA O O 11.632 -1.100 -0.836 1.00 . A A . 16 DHA O 1 1
3 556 1 1 18 NH2 HN1 H 13.809 -2.261 -1.051 1.00 . A A . 17 NH2 HN1 1 1
3 557 1 1 18 NH2 HN2 H 14.370 -1.777 0.483 1.00 . A A . 17 NH2 HN2 1 1
3 558 1 1 18 NH2 N N 13.677 -1.782 -0.206 1.00 . A A . 17 NH2 N 1 1
4 559 1 1 1 QUA C10 C -3.067 -2.447 -2.307 1.00 . A A . 0 QUA C10 1 1
4 560 1 1 1 QUA C11 C 0.167 -1.204 0.135 1.00 . A A . 0 QUA C11 1 1
4 561 1 1 1 QUA C13 C -1.484 -2.849 -4.276 1.00 . A A . 0 QUA C13 1 1
4 562 1 1 1 QUA C14 C -1.383 -4.364 -4.369 1.00 . A A . 0 QUA C14 1 1
4 563 1 1 1 QUA C2 C -0.990 -1.637 -0.708 1.00 . A A . 0 QUA C2 1 1
4 564 1 1 1 QUA C3 C -0.715 -2.016 -2.015 1.00 . A A . 0 QUA C3 1 1
4 565 1 1 1 QUA C4 C -1.766 -2.429 -2.834 1.00 . A A . 0 QUA C4 1 1
4 566 1 1 1 QUA C5 C -4.236 -2.871 -3.093 1.00 . A A . 0 QUA C5 1 1
4 567 1 1 1 QUA C6 C -5.365 -3.179 -2.530 1.00 . A A . 0 QUA C6 1 1
4 568 1 1 1 QUA C7 C -5.557 -3.126 -1.009 1.00 . A A . 0 QUA C7 1 1
4 569 1 1 1 QUA C8 C -4.636 -2.052 -0.367 1.00 . A A . 0 QUA C8 1 1
4 570 1 1 1 QUA C9 C -3.245 -2.052 -0.990 1.00 . A A . 0 QUA C9 1 1
4 571 1 1 1 QUA H13 H -2.292 -2.525 -4.912 1.00 . A A . 0 QUA H13 1 1
4 572 1 1 1 QUA H141 H -0.589 -4.712 -3.725 1.00 . A A . 0 QUA H141 1 1
4 573 1 1 1 QUA H142 H -1.170 -4.649 -5.389 1.00 . A A . 0 QUA H142 1 1
4 574 1 1 1 QUA H143 H -2.318 -4.808 -4.060 1.00 . A A . 0 QUA H143 1 1
4 575 1 1 1 QUA H15 H -0.412 -1.876 -5.618 1.00 . A A . 0 QUA H15 1 1
4 576 1 1 1 QUA H16 H -5.222 -0.504 -1.439 1.00 . A A . 0 QUA H16 1 1
4 577 1 1 1 QUA HC3 H 0.296 -1.991 -2.392 1.00 . A A . 0 QUA HC3 1 1
4 578 1 1 1 QUA HC5 H -4.159 -2.927 -4.169 1.00 . A A . 0 QUA HC5 1 1
4 579 1 1 1 QUA HC6 H -6.194 -3.483 -3.151 1.00 . A A . 0 QUA HC6 1 1
4 580 1 1 1 QUA HC71 H -6.583 -2.888 -0.781 1.00 . A A . 0 QUA HC71 1 1
4 581 1 1 1 QUA HC8 H -4.554 -2.265 0.689 1.00 . A A . 0 QUA HC8 1 1
4 582 1 1 1 QUA N1 N -2.238 -1.645 -0.170 1.00 . A A . 0 QUA N1 1 1
4 583 1 1 1 QUA O12 O 1.321 -1.134 -0.288 1.00 . A A . 0 QUA O12 1 1
4 584 1 1 1 QUA O15 O -0.265 -2.265 -4.753 1.00 . A A . 0 QUA O15 1 1
4 585 1 1 1 QUA O16 O -5.246 -0.765 -0.515 1.00 . A A . 0 QUA O16 1 1
4 586 1 1 2 ILE C C -4.406 -4.999 1.788 1.00 . A A . 1 ILE C 1 1
4 587 1 1 2 ILE CA C -5.634 -4.685 0.937 1.00 . A A . 1 ILE CA 1 1
4 588 1 1 2 ILE CB C -6.668 -5.818 1.105 1.00 . A A . 1 ILE CB 1 1
4 589 1 1 2 ILE CD1 C -7.053 -8.291 0.602 1.00 . A A . 1 ILE CD1 1 1
4 590 1 1 2 ILE CG1 C -6.257 -7.044 0.280 1.00 . A A . 1 ILE CG1 1 1
4 591 1 1 2 ILE CG2 C -8.051 -5.329 0.696 1.00 . A A . 1 ILE CG2 1 1
4 592 1 1 2 ILE H H -4.305 -4.686 -0.606 1.00 . A A . 1 ILE H 1 1
4 593 1 1 2 ILE HA H -6.077 -3.763 1.291 1.00 . A A . 1 ILE HA 1 1
4 594 1 1 2 ILE HB H -6.704 -6.090 2.149 1.00 . A A . 1 ILE HB 1 1
4 595 1 1 2 ILE HD11 H -6.955 -8.520 1.652 1.00 . A A . 1 ILE HD11 1 1
4 596 1 1 2 ILE HD12 H -6.677 -9.118 0.017 1.00 . A A . 1 ILE HD12 1 1
4 597 1 1 2 ILE HD13 H -8.093 -8.127 0.364 1.00 . A A . 1 ILE HD13 1 1
4 598 1 1 2 ILE HG12 H -6.395 -6.827 -0.767 1.00 . A A . 1 ILE HG12 1 1
4 599 1 1 2 ILE HG13 H -5.214 -7.260 0.464 1.00 . A A . 1 ILE HG13 1 1
4 600 1 1 2 ILE HG21 H -8.321 -4.473 1.298 1.00 . A A . 1 ILE HG21 1 1
4 601 1 1 2 ILE HG22 H -8.772 -6.117 0.849 1.00 . A A . 1 ILE HG22 1 1
4 602 1 1 2 ILE HG23 H -8.040 -5.047 -0.346 1.00 . A A . 1 ILE HG23 1 1
4 603 1 1 2 ILE N N -5.261 -4.499 -0.496 1.00 . A A . 1 ILE N 1 1
4 604 1 1 2 ILE O O -4.370 -4.695 2.980 1.00 . A A . 1 ILE O 1 1
4 605 1 1 3 ALA C C -1.018 -6.117 0.856 1.00 . A A . 2 ALA C 1 1
4 606 1 1 3 ALA CA C -2.167 -5.964 1.848 1.00 . A A . 2 ALA CA 1 1
4 607 1 1 3 ALA CB C -2.350 -7.247 2.643 1.00 . A A . 2 ALA CB 1 1
4 608 1 1 3 ALA H H -3.500 -5.828 0.211 1.00 . A A . 2 ALA H 1 1
4 609 1 1 3 ALA HA H -1.929 -5.169 2.540 1.00 . A A . 2 ALA HA 1 1
4 610 1 1 3 ALA HB1 H -1.442 -7.467 3.184 1.00 . A A . 2 ALA HB1 1 1
4 611 1 1 3 ALA HB2 H -2.572 -8.061 1.968 1.00 . A A . 2 ALA HB2 1 1
4 612 1 1 3 ALA HB3 H -3.165 -7.126 3.341 1.00 . A A . 2 ALA HB3 1 1
4 613 1 1 3 ALA N N -3.405 -5.610 1.161 1.00 . A A . 2 ALA N 1 1
4 614 1 1 3 ALA O O -1.018 -7.034 0.038 1.00 . A A . 2 ALA O 1 1
4 615 1 1 4 DHA C C 2.050 -4.043 0.482 1.00 . A A . 3 DHA C 1 1
4 616 1 1 4 DHA CA C 1.141 -5.103 0.078 1.00 . A A . 3 DHA CA 1 1
4 617 1 1 4 DHA CB C 1.403 -5.864 -0.975 1.00 . A A . 3 DHA CB 1 1
4 618 1 1 4 DHA H H -0.125 -4.555 1.675 1.00 . A A . 3 DHA H 1 1
4 619 1 1 4 DHA HB1 H 0.719 -6.646 -1.264 1.00 . A A . 3 DHA HB1 1 1
4 620 1 1 4 DHA HB2 H 2.304 -5.699 -1.549 1.00 . A A . 3 DHA HB2 1 1
4 621 1 1 4 DHA N N -0.043 -5.209 0.950 1.00 . A A . 3 DHA N 1 1
4 622 1 1 4 DHA O O 1.739 -3.384 1.474 1.00 . A A . 3 DHA O 1 1
4 623 1 1 5 ALA C C 4.221 -1.760 -1.044 1.00 . A A . 4 ALA C 1 1
4 624 1 1 5 ALA CA C 4.080 -2.739 0.116 1.00 . A A . 4 ALA CA 1 1
4 625 1 1 5 ALA CB C 5.439 -3.308 0.498 1.00 . A A . 4 ALA CB 1 1
4 626 1 1 5 ALA H H 3.358 -4.394 -0.990 1.00 . A A . 4 ALA H 1 1
4 627 1 1 5 ALA HA H 3.684 -2.212 0.972 1.00 . A A . 4 ALA HA 1 1
4 628 1 1 5 ALA HB1 H 5.858 -3.836 -0.347 1.00 . A A . 4 ALA HB1 1 1
4 629 1 1 5 ALA HB2 H 5.324 -3.990 1.327 1.00 . A A . 4 ALA HB2 1 1
4 630 1 1 5 ALA HB3 H 6.100 -2.502 0.782 1.00 . A A . 4 ALA HB3 1 1
4 631 1 1 5 ALA N N 3.157 -3.819 -0.223 1.00 . A A . 4 ALA N 1 1
4 632 1 1 5 ALA O O 4.488 -2.163 -2.176 1.00 . A A . 4 ALA O 1 1
4 633 1 1 6 SER C C 3.138 0.493 -2.825 1.00 . A A . 5 SER C 1 1
4 634 1 1 6 SER CA C 4.178 0.599 -1.806 1.00 . A A . 5 SER CA 1 1
4 635 1 1 6 SER CB C 5.610 0.584 -2.412 1.00 . A A . 5 SER CB 1 1
4 636 1 1 6 SER H H 3.807 -0.219 0.167 1.00 . A A . 5 SER H 1 1
4 637 1 1 6 SER HB2 H 5.749 -0.309 -3.001 1.00 . A A . 5 SER HB2 1 1
4 638 1 1 6 SER HB3 H 5.748 1.454 -3.036 1.00 . A A . 5 SER HB3 1 1
4 639 1 1 6 SER N N 4.036 -0.469 -0.752 1.00 . A A . 5 SER N 1 1
4 640 1 1 7 . C C -0.148 1.163 -4.063 1.00 . A A . 6 BB9 C 1 1
4 641 1 1 7 . CA C 1.218 0.717 -3.878 1.00 . A A . 6 BB9 CA 1 1
4 642 1 1 7 . CB C 1.913 -0.053 -4.857 1.00 . A A . 6 BB9 CB 1 1
4 643 1 1 7 . HB H 1.513 -0.377 -5.806 1.00 . A A . 6 BB9 HB 1 1
4 644 1 1 7 . N N 1.942 0.992 -2.771 1.00 . A A . 6 BB9 N 1 1
4 645 1 1 7 . O O -0.835 0.916 -5.055 1.00 . A A . 6 BB9 O 1 1
4 646 1 1 7 . SG S 3.462 -0.373 -4.281 1.00 . A A . 6 BB9 SG 1 1
4 647 1 1 8 THR C C -1.948 3.904 -2.636 1.00 . A A . 7 THR C 1 1
4 648 1 1 8 THR CA C -1.952 2.424 -3.007 1.00 . A A . 7 THR CA 1 1
4 649 1 1 8 THR CB C -2.844 1.649 -2.014 1.00 . A A . 7 THR CB 1 1
4 650 1 1 8 THR CG2 C -2.225 1.622 -0.623 1.00 . A A . 7 THR CG2 1 1
4 651 1 1 8 THR H H 0.006 2.062 -2.283 1.00 . A A . 7 THR H 1 1
4 652 1 1 8 THR HA H -2.375 2.315 -3.996 1.00 . A A . 7 THR HA 1 1
4 653 1 1 8 THR HB H -2.946 0.633 -2.366 1.00 . A A . 7 THR HB 1 1
4 654 1 1 8 THR HG1 H -4.789 1.589 -1.693 1.00 . A A . 7 THR HG1 1 1
4 655 1 1 8 THR HG21 H -1.201 1.284 -0.691 1.00 . A A . 7 THR HG21 1 1
4 656 1 1 8 THR HG22 H -2.785 0.945 0.005 1.00 . A A . 7 THR HG22 1 1
4 657 1 1 8 THR HG23 H -2.250 2.613 -0.196 1.00 . A A . 7 THR HG23 1 1
4 658 1 1 8 THR N N -0.594 1.885 -3.037 1.00 . A A . 7 THR N 1 1
4 659 1 1 8 THR O O -0.988 4.405 -2.051 1.00 . A A . 7 THR O 1 1
4 660 1 1 8 THR OG1 O -4.142 2.250 -1.951 1.00 . A A . 7 THR OG1 1 1
4 661 1 1 9 DBU C C -3.795 6.407 -1.443 1.00 . A A . 8 DBU C 1 1
4 662 1 1 9 DBU CA C -3.217 6.036 -2.758 1.00 . A A . 8 DBU CA 1 1
4 663 1 1 9 DBU CB C -2.907 6.976 -3.643 1.00 . A A . 8 DBU CB 1 1
4 664 1 1 9 DBU CG C -2.307 6.658 -5.020 1.00 . A A . 8 DBU CG 1 1
4 665 1 1 9 DBU HG1 H -1.360 6.155 -4.893 1.00 . A A . 8 DBU HG1 1 1
4 666 1 1 9 DBU HG2 H -2.154 7.577 -5.567 1.00 . A A . 8 DBU HG2 1 1
4 667 1 1 9 DBU HG3 H -2.983 6.021 -5.569 1.00 . A A . 8 DBU HG3 1 1
4 668 1 1 9 DBU N N -3.029 4.599 -2.981 1.00 . A A . 8 DBU N 1 1
4 669 1 1 10 . C C -5.067 5.413 1.738 1.00 . A A . 9 BB9 C 1 1
4 670 1 1 10 . CA C -4.621 6.142 0.567 1.00 . A A . 9 BB9 CA 1 1
4 671 1 1 10 . CB C -4.677 7.570 0.488 1.00 . A A . 9 BB9 CB 1 1
4 672 1 1 10 . HB H -5.042 8.231 1.261 1.00 . A A . 9 BB9 HB 1 1
4 673 1 1 10 . N N -4.121 5.542 -0.538 1.00 . A A . 9 BB9 N 1 1
4 674 1 1 10 . O O -5.524 5.936 2.754 1.00 . A A . 9 BB9 O 1 1
4 675 1 1 10 . SG S -4.077 8.048 -1.012 1.00 . A A . 9 BB9 SG 1 1
4 676 1 1 11 . C C -4.104 2.962 3.604 1.00 . A A . 10 TS9 C 1 1
4 677 1 1 11 . CA C -5.300 3.175 2.675 1.00 . A A . 10 TS9 CA 1 1
4 678 1 1 11 . CB C -5.816 1.817 2.085 1.00 . A A . 10 TS9 CB 1 1
4 679 1 1 11 . CD1 C -7.597 0.998 0.355 1.00 . A A . 10 TS9 CD1 1 1
4 680 1 1 11 . CG1 C -7.110 2.126 1.255 1.00 . A A . 10 TS9 CG1 1 1
4 681 1 1 11 . CG2 C -6.111 0.836 3.177 1.00 . A A . 10 TS9 CG2 1 1
4 682 1 1 11 . H H -4.579 3.735 0.766 1.00 . A A . 10 TS9 H 1 1
4 683 1 1 11 . HA H -6.101 3.636 3.237 1.00 . A A . 10 TS9 HA 1 1
4 684 1 1 11 . HD11 H -6.923 0.891 -0.482 1.00 . A A . 10 TS9 HD11 1 1
4 685 1 1 11 . HD12 H -8.586 1.229 -0.007 1.00 . A A . 10 TS9 HD12 1 1
4 686 1 1 11 . HD13 H -7.624 0.074 0.914 1.00 . A A . 10 TS9 HD13 1 1
4 687 1 1 11 . HD2 H -8.926 1.945 2.008 1.00 . A A . 10 TS9 HD2 1 1
4 688 1 1 11 . HG1 H -6.936 2.993 0.636 1.00 . A A . 10 TS9 HG1 1 1
4 689 1 1 11 . HG21 H -6.717 1.312 3.934 1.00 . A A . 10 TS9 HG21 1 1
4 690 1 1 11 . HG22 H -5.185 0.496 3.617 1.00 . A A . 10 TS9 HG22 1 1
4 691 1 1 11 . HG23 H -6.645 -0.009 2.770 1.00 . A A . 10 TS9 HG23 1 1
4 692 1 1 11 . HG3 H -5.044 1.506 0.312 1.00 . A A . 10 TS9 HG3 1 1
4 693 1 1 11 . N N -4.933 4.097 1.605 1.00 . A A . 10 TS9 N 1 1
4 694 1 1 11 . OD2 O -8.132 2.445 2.209 1.00 . A A . 10 TS9 OD2 1 1
4 695 1 1 11 . OG3 O -4.829 1.283 1.222 1.00 . A A . 10 TS9 OG3 1 1
4 696 1 1 12 . C C -0.749 1.881 4.176 1.00 . A A . 11 BB9 C 1 1
4 697 1 1 12 . CA C -2.099 2.398 4.288 1.00 . A A . 11 BB9 CA 1 1
4 698 1 1 12 . CB C -2.630 2.883 5.525 1.00 . A A . 11 BB9 CB 1 1
4 699 1 1 12 . HB H -2.103 2.915 6.467 1.00 . A A . 11 BB9 HB 1 1
4 700 1 1 12 . N N -2.962 2.465 3.248 1.00 . A A . 11 BB9 N 1 1
4 701 1 1 12 . O O 0.050 1.818 5.111 1.00 . A A . 11 BB9 O 1 1
4 702 1 1 12 . SG S -4.213 3.395 5.264 1.00 . A A . 11 BB9 SG 1 1
4 703 1 1 13 THR C C 1.449 1.653 1.397 1.00 . A A . 12 THR C 1 1
4 704 1 1 13 THR CA C 0.873 0.935 2.616 1.00 . A A . 12 THR CA 1 1
4 705 1 1 13 THR CB C 0.822 -0.588 2.383 1.00 . A A . 12 THR CB 1 1
4 706 1 1 13 THR CG2 C 0.440 -1.329 3.654 1.00 . A A . 12 THR CG2 1 1
4 707 1 1 13 THR H H -1.130 1.525 2.243 1.00 . A A . 12 THR H 1 1
4 708 1 1 13 THR HA H 1.518 1.116 3.462 1.00 . A A . 12 THR HA 1 1
4 709 1 1 13 THR HB H 1.791 -0.936 2.052 1.00 . A A . 12 THR HB 1 1
4 710 1 1 13 THR HG21 H 1.161 -1.108 4.428 1.00 . A A . 12 THR HG21 1 1
4 711 1 1 13 THR HG22 H 0.432 -2.391 3.463 1.00 . A A . 12 THR HG22 1 1
4 712 1 1 13 THR HG23 H -0.541 -1.012 3.975 1.00 . A A . 12 THR HG23 1 1
4 713 1 1 13 THR N N -0.448 1.470 2.945 1.00 . A A . 12 THR N 1 1
4 714 1 1 13 THR OG1 O -0.217 -0.918 1.377 1.00 . A A . 12 THR OG1 1 1
4 715 1 1 14 . C C 4.087 1.959 -1.022 1.00 . A A . 13 BB9 C 1 1
4 716 1 1 14 . CA C 2.823 2.158 -0.232 1.00 . A A . 13 BB9 CA 1 1
4 717 1 1 14 . CB C 1.815 3.144 -0.475 1.00 . A A . 13 BB9 CB 1 1
4 718 1 1 14 . HB H 1.830 3.880 -1.266 1.00 . A A . 13 BB9 HB 1 1
4 719 1 1 14 . N N 2.568 1.354 0.823 1.00 . A A . 13 BB9 N 1 1
4 720 1 1 14 . SG S 0.601 2.966 0.679 1.00 . A A . 13 BB9 SG 1 1
4 721 1 1 15 . C C 7.279 1.686 0.878 1.00 . A A . 14 MH6 C 1 1
4 722 1 1 15 . CA C 6.274 1.481 -0.186 1.00 . A A . 14 MH6 CA 1 1
4 723 1 1 15 . CB C 6.656 0.602 -1.301 1.00 . A A . 14 MH6 CB 1 1
4 724 1 1 15 . HB2 H 6.780 -0.403 -0.931 1.00 . A A . 14 MH6 HB2 1 1
4 725 1 1 15 . HB3 H 7.593 0.939 -1.722 1.00 . A A . 14 MH6 HB3 1 1
4 726 1 1 15 . N N 5.156 2.097 -0.018 1.00 . A A . 14 MH6 N 1 1
4 727 1 1 16 . C C 10.532 1.046 2.182 1.00 . A A . 15 BB9 C 1 1
4 728 1 1 16 . CA C 9.176 1.502 1.950 1.00 . A A . 15 BB9 CA 1 1
4 729 1 1 16 . CB C 8.488 2.365 2.860 1.00 . A A . 15 BB9 CB 1 1
4 730 1 1 16 . HB H 8.886 2.755 3.784 1.00 . A A . 15 BB9 HB 1 1
4 731 1 1 16 . N N 8.455 1.155 0.860 1.00 . A A . 15 BB9 N 1 1
4 732 1 1 16 . O O 11.210 1.356 3.160 1.00 . A A . 15 BB9 O 1 1
4 733 1 1 16 . SG S 6.947 2.672 2.246 1.00 . A A . 15 BB9 SG 1 1
4 734 1 1 17 DHA C C 12.411 -1.317 0.003 1.00 . A A . 16 DHA C 1 1
4 735 1 1 17 DHA CA C 12.305 -0.377 1.115 1.00 . A A . 16 DHA CA 1 1
4 736 1 1 17 DHA CB C 13.329 -0.131 1.924 1.00 . A A . 16 DHA CB 1 1
4 737 1 1 17 DHA H H 10.322 0.018 0.507 1.00 . A A . 16 DHA H 1 1
4 738 1 1 17 DHA HB1 H 13.218 0.569 2.736 1.00 . A A . 16 DHA HB1 1 1
4 739 1 1 17 DHA HB2 H 14.273 -0.628 1.773 1.00 . A A . 16 DHA HB2 1 1
4 740 1 1 17 DHA N N 10.965 0.233 1.214 1.00 . A A . 16 DHA N 1 1
4 741 1 1 17 DHA O O 11.407 -1.479 -0.690 1.00 . A A . 16 DHA O 1 1
4 742 1 1 18 NH2 HN1 H 13.603 -2.584 -0.985 1.00 . A A . 17 NH2 HN1 1 1
4 743 1 1 18 NH2 HN2 H 14.326 -1.800 0.343 1.00 . A A . 17 NH2 HN2 1 1
4 744 1 1 18 NH2 N N 13.553 -1.958 -0.232 1.00 . A A . 17 NH2 N 1 1
5 745 1 1 1 QUA C10 C -3.083 -2.371 -2.315 1.00 . A A . 0 QUA C10 1 1
5 746 1 1 1 QUA C11 C 0.169 -1.192 0.131 1.00 . A A . 0 QUA C11 1 1
5 747 1 1 1 QUA C13 C -1.512 -2.752 -4.297 1.00 . A A . 0 QUA C13 1 1
5 748 1 1 1 QUA C14 C -1.429 -4.266 -4.415 1.00 . A A . 0 QUA C14 1 1
5 749 1 1 1 QUA C2 C -0.994 -1.602 -0.713 1.00 . A A . 0 QUA C2 1 1
5 750 1 1 1 QUA C3 C -0.728 -1.961 -2.027 1.00 . A A . 0 QUA C3 1 1
5 751 1 1 1 QUA C4 C -1.785 -2.353 -2.848 1.00 . A A . 0 QUA C4 1 1
5 752 1 1 1 QUA C5 C -4.260 -2.773 -3.103 1.00 . A A . 0 QUA C5 1 1
5 753 1 1 1 QUA C6 C -5.386 -3.087 -2.538 1.00 . A A . 0 QUA C6 1 1
5 754 1 1 1 QUA C7 C -5.566 -3.065 -1.015 1.00 . A A . 0 QUA C7 1 1
5 755 1 1 1 QUA C8 C -4.642 -2.001 -0.361 1.00 . A A . 0 QUA C8 1 1
5 756 1 1 1 QUA C9 C -3.253 -1.998 -0.990 1.00 . A A . 0 QUA C9 1 1
5 757 1 1 1 QUA H13 H -2.318 -2.407 -4.926 1.00 . A A . 0 QUA H13 1 1
5 758 1 1 1 QUA H141 H -0.638 -4.634 -3.777 1.00 . A A . 0 QUA H141 1 1
5 759 1 1 1 QUA H142 H -1.219 -4.537 -5.439 1.00 . A A . 0 QUA H142 1 1
5 760 1 1 1 QUA H143 H -2.369 -4.704 -4.112 1.00 . A A . 0 QUA H143 1 1
5 761 1 1 1 QUA H15 H 0.160 -2.798 -5.345 1.00 . A A . 0 QUA H15 1 1
5 762 1 1 1 QUA H16 H -5.105 -0.375 -1.374 1.00 . A A . 0 QUA H16 1 1
5 763 1 1 1 QUA HC3 H 0.282 -1.936 -2.408 1.00 . A A . 0 QUA HC3 1 1
5 764 1 1 1 QUA HC5 H -4.189 -2.806 -4.179 1.00 . A A . 0 QUA HC5 1 1
5 765 1 1 1 QUA HC6 H -6.222 -3.373 -3.159 1.00 . A A . 0 QUA HC6 1 1
5 766 1 1 1 QUA HC71 H -6.591 -2.831 -0.774 1.00 . A A . 0 QUA HC71 1 1
5 767 1 1 1 QUA HC8 H -4.554 -2.233 0.691 1.00 . A A . 0 QUA HC8 1 1
5 768 1 1 1 QUA N1 N -2.240 -1.612 -0.169 1.00 . A A . 0 QUA N1 1 1
5 769 1 1 1 QUA O12 O 1.323 -1.136 -0.291 1.00 . A A . 0 QUA O12 1 1
5 770 1 1 1 QUA O15 O -0.288 -2.174 -4.768 1.00 . A A . 0 QUA O15 1 1
5 771 1 1 1 QUA O16 O -5.249 -0.712 -0.486 1.00 . A A . 0 QUA O16 1 1
5 772 1 1 2 ILE C C -4.411 -5.018 1.739 1.00 . A A . 1 ILE C 1 1
5 773 1 1 2 ILE CA C -5.635 -4.666 0.899 1.00 . A A . 1 ILE CA 1 1
5 774 1 1 2 ILE CB C -6.683 -5.787 1.042 1.00 . A A . 1 ILE CB 1 1
5 775 1 1 2 ILE CD1 C -7.110 -8.237 0.463 1.00 . A A . 1 ILE CD1 1 1
5 776 1 1 2 ILE CG1 C -6.311 -6.985 0.162 1.00 . A A . 1 ILE CG1 1 1
5 777 1 1 2 ILE CG2 C -8.067 -5.263 0.684 1.00 . A A . 1 ILE CG2 1 1
5 778 1 1 2 ILE H H -4.307 -4.626 -0.648 1.00 . A A . 1 ILE H 1 1
5 779 1 1 2 ILE HA H -6.066 -3.747 1.277 1.00 . A A . 1 ILE HA 1 1
5 780 1 1 2 ILE HB H -6.702 -6.101 2.075 1.00 . A A . 1 ILE HB 1 1
5 781 1 1 2 ILE HD11 H -6.760 -9.047 -0.159 1.00 . A A . 1 ILE HD11 1 1
5 782 1 1 2 ILE HD12 H -8.155 -8.055 0.262 1.00 . A A . 1 ILE HD12 1 1
5 783 1 1 2 ILE HD13 H -6.984 -8.503 1.503 1.00 . A A . 1 ILE HD13 1 1
5 784 1 1 2 ILE HG12 H -6.481 -6.729 -0.874 1.00 . A A . 1 ILE HG12 1 1
5 785 1 1 2 ILE HG13 H -5.266 -7.217 0.302 1.00 . A A . 1 ILE HG13 1 1
5 786 1 1 2 ILE HG21 H -8.084 -4.971 -0.356 1.00 . A A . 1 ILE HG21 1 1
5 787 1 1 2 ILE HG22 H -8.298 -4.408 1.302 1.00 . A A . 1 ILE HG22 1 1
5 788 1 1 2 ILE HG23 H -8.801 -6.037 0.853 1.00 . A A . 1 ILE HG23 1 1
5 789 1 1 2 ILE N N -5.263 -4.446 -0.531 1.00 . A A . 1 ILE N 1 1
5 790 1 1 2 ILE O O -4.349 -4.700 2.928 1.00 . A A . 1 ILE O 1 1
5 791 1 1 3 ALA C C -1.056 -6.201 0.811 1.00 . A A . 2 ALA C 1 1
5 792 1 1 3 ALA CA C -2.213 -6.072 1.797 1.00 . A A . 2 ALA CA 1 1
5 793 1 1 3 ALA CB C -2.421 -7.381 2.545 1.00 . A A . 2 ALA CB 1 1
5 794 1 1 3 ALA H H -3.553 -5.905 0.166 1.00 . A A . 2 ALA H 1 1
5 795 1 1 3 ALA HA H -1.973 -5.305 2.519 1.00 . A A . 2 ALA HA 1 1
5 796 1 1 3 ALA HB1 H -2.631 -8.170 1.839 1.00 . A A . 2 ALA HB1 1 1
5 797 1 1 3 ALA HB2 H -3.253 -7.277 3.227 1.00 . A A . 2 ALA HB2 1 1
5 798 1 1 3 ALA HB3 H -1.528 -7.624 3.102 1.00 . A A . 2 ALA HB3 1 1
5 799 1 1 3 ALA N N -3.440 -5.678 1.113 1.00 . A A . 2 ALA N 1 1
5 800 1 1 3 ALA O O -1.033 -7.116 -0.011 1.00 . A A . 2 ALA O 1 1
5 801 1 1 4 DHA C C 1.983 -4.078 0.469 1.00 . A A . 3 DHA C 1 1
5 802 1 1 4 DHA CA C 1.082 -5.134 0.037 1.00 . A A . 3 DHA CA 1 1
5 803 1 1 4 DHA CB C 1.344 -5.860 -1.040 1.00 . A A . 3 DHA CB 1 1
5 804 1 1 4 DHA H H -0.187 -4.635 1.648 1.00 . A A . 3 DHA H 1 1
5 805 1 1 4 DHA HB1 H 0.665 -6.640 -1.349 1.00 . A A . 3 DHA HB1 1 1
5 806 1 1 4 DHA HB2 H 2.241 -5.672 -1.611 1.00 . A A . 3 DHA HB2 1 1
5 807 1 1 4 DHA N N -0.097 -5.276 0.913 1.00 . A A . 3 DHA N 1 1
5 808 1 1 4 DHA O O 1.671 -3.453 1.483 1.00 . A A . 3 DHA O 1 1
5 809 1 1 5 ALA C C 4.203 -1.775 -1.026 1.00 . A A . 4 ALA C 1 1
5 810 1 1 5 ALA CA C 3.999 -2.744 0.134 1.00 . A A . 4 ALA CA 1 1
5 811 1 1 5 ALA CB C 5.333 -3.324 0.581 1.00 . A A . 4 ALA CB 1 1
5 812 1 1 5 ALA H H 3.281 -4.361 -1.028 1.00 . A A . 4 ALA H 1 1
5 813 1 1 5 ALA HA H 3.570 -2.207 0.966 1.00 . A A . 4 ALA HA 1 1
5 814 1 1 5 ALA HB1 H 5.776 -3.877 -0.234 1.00 . A A . 4 ALA HB1 1 1
5 815 1 1 5 ALA HB2 H 5.175 -3.983 1.421 1.00 . A A . 4 ALA HB2 1 1
5 816 1 1 5 ALA HB3 H 5.994 -2.521 0.873 1.00 . A A . 4 ALA HB3 1 1
5 817 1 1 5 ALA N N 3.082 -3.817 -0.237 1.00 . A A . 4 ALA N 1 1
5 818 1 1 5 ALA O O 4.496 -2.191 -2.146 1.00 . A A . 4 ALA O 1 1
5 819 1 1 6 SER C C 3.188 0.474 -2.836 1.00 . A A . 5 SER C 1 1
5 820 1 1 6 SER CA C 4.213 0.579 -1.804 1.00 . A A . 5 SER CA 1 1
5 821 1 1 6 SER CB C 5.653 0.545 -2.389 1.00 . A A . 5 SER CB 1 1
5 822 1 1 6 SER H H 3.808 -0.217 0.170 1.00 . A A . 5 SER H 1 1
5 823 1 1 6 SER HB2 H 5.795 -0.360 -2.959 1.00 . A A . 5 SER HB2 1 1
5 824 1 1 6 SER HB3 H 5.804 1.401 -3.031 1.00 . A A . 5 SER HB3 1 1
5 825 1 1 6 SER N N 4.042 -0.478 -0.745 1.00 . A A . 5 SER N 1 1
5 826 1 1 7 . C C -0.087 1.119 -4.115 1.00 . A A . 6 BB9 C 1 1
5 827 1 1 7 . CA C 1.282 0.688 -3.914 1.00 . A A . 6 BB9 CA 1 1
5 828 1 1 7 . CB C 1.998 -0.065 -4.890 1.00 . A A . 6 BB9 CB 1 1
5 829 1 1 7 . HB H 1.614 -0.383 -5.848 1.00 . A A . 6 BB9 HB 1 1
5 830 1 1 7 . N N 1.987 0.959 -2.795 1.00 . A A . 6 BB9 N 1 1
5 831 1 1 7 . O O -0.753 0.876 -5.121 1.00 . A A . 6 BB9 O 1 1
5 832 1 1 7 . SG S 3.541 -0.374 -4.297 1.00 . A A . 6 BB9 SG 1 1
5 833 1 1 8 THR C C -1.949 3.834 -2.772 1.00 . A A . 7 THR C 1 1
5 834 1 1 8 THR CA C -1.926 2.338 -3.076 1.00 . A A . 7 THR CA 1 1
5 835 1 1 8 THR CB C -2.802 1.591 -2.047 1.00 . A A . 7 THR CB 1 1
5 836 1 1 8 THR CG2 C -2.185 1.642 -0.657 1.00 . A A . 7 THR CG2 1 1
5 837 1 1 8 THR H H 0.026 2.000 -2.321 1.00 . A A . 7 THR H 1 1
5 838 1 1 8 THR HA H -2.350 2.180 -4.057 1.00 . A A . 7 THR HA 1 1
5 839 1 1 8 THR HB H -2.878 0.556 -2.351 1.00 . A A . 7 THR HB 1 1
5 840 1 1 8 THR HG1 H -4.630 1.827 -2.753 1.00 . A A . 7 THR HG1 1 1
5 841 1 1 8 THR HG21 H -1.168 1.282 -0.701 1.00 . A A . 7 THR HG21 1 1
5 842 1 1 8 THR HG22 H -2.758 1.018 0.013 1.00 . A A . 7 THR HG22 1 1
5 843 1 1 8 THR HG23 H -2.192 2.659 -0.295 1.00 . A A . 7 THR HG23 1 1
5 844 1 1 8 THR N N -0.560 1.821 -3.088 1.00 . A A . 7 THR N 1 1
5 845 1 1 8 THR O O -0.932 4.416 -2.393 1.00 . A A . 7 THR O 1 1
5 846 1 1 8 THR OG1 O -4.117 2.159 -2.013 1.00 . A A . 7 THR OG1 1 1
5 847 1 1 9 DBU C C -3.920 6.303 -1.477 1.00 . A A . 8 DBU C 1 1
5 848 1 1 9 DBU CA C -3.344 5.889 -2.779 1.00 . A A . 8 DBU CA 1 1
5 849 1 1 9 DBU CB C -3.070 6.796 -3.710 1.00 . A A . 8 DBU CB 1 1
5 850 1 1 9 DBU CG C -2.473 6.432 -5.078 1.00 . A A . 8 DBU CG 1 1
5 851 1 1 9 DBU HG1 H -1.531 5.923 -4.936 1.00 . A A . 8 DBU HG1 1 1
5 852 1 1 9 DBU HG2 H -2.313 7.334 -5.650 1.00 . A A . 8 DBU HG2 1 1
5 853 1 1 9 DBU HG3 H -3.157 5.786 -5.609 1.00 . A A . 8 DBU HG3 1 1
5 854 1 1 9 DBU N N -3.115 4.449 -2.940 1.00 . A A . 8 DBU N 1 1
5 855 1 1 10 . C C -5.107 5.426 1.769 1.00 . A A . 9 BB9 C 1 1
5 856 1 1 10 . CA C -4.710 6.111 0.555 1.00 . A A . 9 BB9 CA 1 1
5 857 1 1 10 . CB C -4.835 7.527 0.400 1.00 . A A . 9 BB9 CB 1 1
5 858 1 1 10 . HB H -5.223 8.212 1.141 1.00 . A A . 9 BB9 HB 1 1
5 859 1 1 10 . N N -4.194 5.476 -0.523 1.00 . A A . 9 BB9 N 1 1
5 860 1 1 10 . O O -5.584 5.981 2.759 1.00 . A A . 9 BB9 O 1 1
5 861 1 1 10 . SG S -4.276 7.951 -1.131 1.00 . A A . 9 BB9 SG 1 1
5 862 1 1 11 . C C -4.000 3.040 3.712 1.00 . A A . 10 TS9 C 1 1
5 863 1 1 11 . CA C -5.232 3.235 2.826 1.00 . A A . 10 TS9 CA 1 1
5 864 1 1 11 . CB C -5.792 1.865 2.306 1.00 . A A . 10 TS9 CB 1 1
5 865 1 1 11 . CD1 C -7.601 1.019 0.618 1.00 . A A . 10 TS9 CD1 1 1
5 866 1 1 11 . CG1 C -7.065 2.179 1.447 1.00 . A A . 10 TS9 CG1 1 1
5 867 1 1 11 . CG2 C -6.136 0.961 3.449 1.00 . A A . 10 TS9 CG2 1 1
5 868 1 1 11 . H H -4.514 3.727 0.897 1.00 . A A . 10 TS9 H 1 1
5 869 1 1 11 . HA H -6.003 3.725 3.403 1.00 . A A . 10 TS9 HA 1 1
5 870 1 1 11 . HD11 H -6.957 0.861 -0.235 1.00 . A A . 10 TS9 HD11 1 1
5 871 1 1 11 . HD12 H -8.599 1.251 0.277 1.00 . A A . 10 TS9 HD12 1 1
5 872 1 1 11 . HD13 H -7.626 0.123 1.220 1.00 . A A . 10 TS9 HD13 1 1
5 873 1 1 11 . HD2 H -8.445 3.444 2.076 1.00 . A A . 10 TS9 HD2 1 1
5 874 1 1 11 . HG1 H -6.847 2.993 0.775 1.00 . A A . 10 TS9 HG1 1 1
5 875 1 1 11 . HG21 H -5.232 0.666 3.961 1.00 . A A . 10 TS9 HG21 1 1
5 876 1 1 11 . HG22 H -6.639 0.083 3.077 1.00 . A A . 10 TS9 HG22 1 1
5 877 1 1 11 . HG23 H -6.784 1.483 4.138 1.00 . A A . 10 TS9 HG23 1 1
5 878 1 1 11 . HG3 H -4.297 0.634 2.010 1.00 . A A . 10 TS9 HG3 1 1
5 879 1 1 11 . N N -4.901 4.114 1.710 1.00 . A A . 10 TS9 N 1 1
5 880 1 1 11 . OD2 O -8.076 2.608 2.370 1.00 . A A . 10 TS9 OD2 1 1
5 881 1 1 11 . OG3 O -4.817 1.246 1.485 1.00 . A A . 10 TS9 OG3 1 1
5 882 1 1 12 . C C -0.639 1.933 4.198 1.00 . A A . 11 BB9 C 1 1
5 883 1 1 12 . CA C -1.978 2.473 4.339 1.00 . A A . 11 BB9 CA 1 1
5 884 1 1 12 . CB C -2.449 3.021 5.573 1.00 . A A . 11 BB9 CB 1 1
5 885 1 1 12 . HB H -1.884 3.086 6.491 1.00 . A A . 11 BB9 HB 1 1
5 886 1 1 12 . N N -2.882 2.508 3.333 1.00 . A A . 11 BB9 N 1 1
5 887 1 1 12 . O O 0.190 1.887 5.106 1.00 . A A . 11 BB9 O 1 1
5 888 1 1 12 . SG S -4.033 3.547 5.355 1.00 . A A . 11 BB9 SG 1 1
5 889 1 1 13 THR C C 1.487 1.638 1.393 1.00 . A A . 12 THR C 1 1
5 890 1 1 13 THR CA C 0.918 0.924 2.617 1.00 . A A . 12 THR CA 1 1
5 891 1 1 13 THR CB C 0.831 -0.597 2.381 1.00 . A A . 12 THR CB 1 1
5 892 1 1 13 THR CG2 C 0.425 -1.328 3.650 1.00 . A A . 12 THR CG2 1 1
5 893 1 1 13 THR H H -1.087 1.528 2.289 1.00 . A A . 12 THR H 1 1
5 894 1 1 13 THR HA H 1.582 1.087 3.453 1.00 . A A . 12 THR HA 1 1
5 895 1 1 13 THR HB H 1.793 -0.969 2.053 1.00 . A A . 12 THR HB 1 1
5 896 1 1 13 THR HG21 H 0.378 -2.389 3.455 1.00 . A A . 12 THR HG21 1 1
5 897 1 1 13 THR HG22 H -0.545 -0.979 3.972 1.00 . A A . 12 THR HG22 1 1
5 898 1 1 13 THR HG23 H 1.153 -1.137 4.425 1.00 . A A . 12 THR HG23 1 1
5 899 1 1 13 THR N N -0.385 1.483 2.970 1.00 . A A . 12 THR N 1 1
5 900 1 1 13 THR OG1 O -0.213 -0.901 1.372 1.00 . A A . 12 THR OG1 1 1
5 901 1 1 14 . C C 4.116 1.947 -1.032 1.00 . A A . 13 BB9 C 1 1
5 902 1 1 14 . CA C 2.855 2.143 -0.241 1.00 . A A . 13 BB9 CA 1 1
5 903 1 1 14 . CB C 1.842 3.122 -0.487 1.00 . A A . 13 BB9 CB 1 1
5 904 1 1 14 . HB H 1.850 3.853 -1.282 1.00 . A A . 13 BB9 HB 1 1
5 905 1 1 14 . N N 2.607 1.342 0.818 1.00 . A A . 13 BB9 N 1 1
5 906 1 1 14 . SG S 0.631 2.942 0.671 1.00 . A A . 13 BB9 SG 1 1
5 907 1 1 15 . C C 7.300 1.712 0.888 1.00 . A A . 14 MH6 C 1 1
5 908 1 1 15 . CA C 6.300 1.483 -0.177 1.00 . A A . 14 MH6 CA 1 1
5 909 1 1 15 . CB C 6.687 0.579 -1.269 1.00 . A A . 14 MH6 CB 1 1
5 910 1 1 15 . HB2 H 6.799 -0.419 -0.877 1.00 . A A . 14 MH6 HB2 1 1
5 911 1 1 15 . HB3 H 7.631 0.902 -1.687 1.00 . A A . 14 MH6 HB3 1 1
5 912 1 1 15 . N N 5.184 2.105 -0.030 1.00 . A A . 14 MH6 N 1 1
5 913 1 1 16 . C C 10.532 1.084 2.250 1.00 . A A . 15 BB9 C 1 1
5 914 1 1 16 . CA C 9.184 1.546 1.986 1.00 . A A . 15 BB9 CA 1 1
5 915 1 1 16 . CB C 8.494 2.443 2.860 1.00 . A A . 15 BB9 CB 1 1
5 916 1 1 16 . HB H 8.887 2.859 3.777 1.00 . A A . 15 BB9 HB 1 1
5 917 1 1 16 . N N 8.472 1.169 0.900 1.00 . A A . 15 BB9 N 1 1
5 918 1 1 16 . O O 11.196 1.412 3.233 1.00 . A A . 15 BB9 O 1 1
5 919 1 1 16 . SG S 6.963 2.744 2.222 1.00 . A A . 15 BB9 SG 1 1
5 920 1 1 17 DHA C C 12.498 -1.189 0.054 1.00 . A A . 16 DHA C 1 1
5 921 1 1 17 DHA CA C 12.302 -0.402 1.266 1.00 . A A . 16 DHA CA 1 1
5 922 1 1 17 DHA CB C 13.235 -0.320 2.208 1.00 . A A . 16 DHA CB 1 1
5 923 1 1 17 DHA H H 10.377 0.089 0.550 1.00 . A A . 16 DHA H 1 1
5 924 1 1 17 DHA HB1 H 13.060 0.272 3.092 1.00 . A A . 16 DHA HB1 1 1
5 925 1 1 17 DHA HB2 H 14.170 -0.842 2.094 1.00 . A A . 16 DHA HB2 1 1
5 926 1 1 17 DHA N N 10.985 0.262 1.300 1.00 . A A . 16 DHA N 1 1
5 927 1 1 17 DHA O O 11.576 -1.202 -0.761 1.00 . A A . 16 DHA O 1 1
5 928 1 1 18 NH2 HN1 H 13.745 -2.380 -0.962 1.00 . A A . 17 NH2 HN1 1 1
5 929 1 1 18 NH2 HN2 H 14.340 -1.819 0.532 1.00 . A A . 17 NH2 HN2 1 1
5 930 1 1 18 NH2 N N 13.634 -1.856 -0.141 1.00 . A A . 17 NH2 N 1 1
6 931 1 1 1 QUA C10 C -3.098 -2.407 -2.347 1.00 . A A . 0 QUA C10 1 1
6 932 1 1 1 QUA C11 C 0.134 -1.220 0.129 1.00 . A A . 0 QUA C11 1 1
6 933 1 1 1 QUA C13 C -1.517 -2.775 -4.320 1.00 . A A . 0 QUA C13 1 1
6 934 1 1 1 QUA C14 C -1.442 -4.291 -4.445 1.00 . A A . 0 QUA C14 1 1
6 935 1 1 1 QUA C2 C -1.024 -1.634 -0.725 1.00 . A A . 0 QUA C2 1 1
6 936 1 1 1 QUA C3 C -0.747 -1.987 -2.041 1.00 . A A . 0 QUA C3 1 1
6 937 1 1 1 QUA C4 C -1.797 -2.381 -2.870 1.00 . A A . 0 QUA C4 1 1
6 938 1 1 1 QUA C5 C -4.267 -2.809 -3.146 1.00 . A A . 0 QUA C5 1 1
6 939 1 1 1 QUA C6 C -5.397 -3.129 -2.590 1.00 . A A . 0 QUA C6 1 1
6 940 1 1 1 QUA C7 C -5.588 -3.115 -1.069 1.00 . A A . 0 QUA C7 1 1
6 941 1 1 1 QUA C8 C -4.672 -2.050 -0.403 1.00 . A A . 0 QUA C8 1 1
6 942 1 1 1 QUA C9 C -3.278 -2.038 -1.022 1.00 . A A . 0 QUA C9 1 1
6 943 1 1 1 QUA H13 H -2.317 -2.423 -4.951 1.00 . A A . 0 QUA H13 1 1
6 944 1 1 1 QUA H141 H -0.679 -4.670 -3.782 1.00 . A A . 0 QUA H141 1 1
6 945 1 1 1 QUA H142 H -1.197 -4.556 -5.463 1.00 . A A . 0 QUA H142 1 1
6 946 1 1 1 QUA H143 H -2.396 -4.722 -4.180 1.00 . A A . 0 QUA H143 1 1
6 947 1 1 1 QUA H15 H 0.382 -2.886 -4.845 1.00 . A A . 0 QUA H15 1 1
6 948 1 1 1 QUA H16 H -6.015 -0.814 -1.151 1.00 . A A . 0 QUA H16 1 1
6 949 1 1 1 QUA HC3 H 0.266 -1.958 -2.415 1.00 . A A . 0 QUA HC3 1 1
6 950 1 1 1 QUA HC5 H -4.188 -2.838 -4.221 1.00 . A A . 0 QUA HC5 1 1
6 951 1 1 1 QUA HC6 H -6.226 -3.417 -3.220 1.00 . A A . 0 QUA HC6 1 1
6 952 1 1 1 QUA HC71 H -6.615 -2.887 -0.836 1.00 . A A . 0 QUA HC71 1 1
6 953 1 1 1 QUA HC8 H -4.594 -2.284 0.648 1.00 . A A . 0 QUA HC8 1 1
6 954 1 1 1 QUA N1 N -2.274 -1.650 -0.191 1.00 . A A . 0 QUA N1 1 1
6 955 1 1 1 QUA O12 O 1.293 -1.171 -0.284 1.00 . A A . 0 QUA O12 1 1
6 956 1 1 1 QUA O15 O -0.288 -2.201 -4.782 1.00 . A A . 0 QUA O15 1 1
6 957 1 1 1 QUA O16 O -5.283 -0.762 -0.531 1.00 . A A . 0 QUA O16 1 1
6 958 1 1 2 ILE C C -4.457 -5.080 1.685 1.00 . A A . 1 ILE C 1 1
6 959 1 1 2 ILE CA C -5.672 -4.725 0.832 1.00 . A A . 1 ILE CA 1 1
6 960 1 1 2 ILE CB C -6.721 -5.849 0.951 1.00 . A A . 1 ILE CB 1 1
6 961 1 1 2 ILE CD1 C -7.140 -8.304 0.385 1.00 . A A . 1 ILE CD1 1 1
6 962 1 1 2 ILE CG1 C -6.290 -7.074 0.136 1.00 . A A . 1 ILE CG1 1 1
6 963 1 1 2 ILE CG2 C -8.083 -5.345 0.491 1.00 . A A . 1 ILE CG2 1 1
6 964 1 1 2 ILE H H -4.324 -4.670 -0.695 1.00 . A A . 1 ILE H 1 1
6 965 1 1 2 ILE HA H -6.109 -3.811 1.212 1.00 . A A . 1 ILE HA 1 1
6 966 1 1 2 ILE HB H -6.802 -6.128 1.992 1.00 . A A . 1 ILE HB 1 1
6 967 1 1 2 ILE HD11 H -7.146 -8.528 1.441 1.00 . A A . 1 ILE HD11 1 1
6 968 1 1 2 ILE HD12 H -6.728 -9.140 -0.159 1.00 . A A . 1 ILE HD12 1 1
6 969 1 1 2 ILE HD13 H -8.150 -8.118 0.050 1.00 . A A . 1 ILE HD13 1 1
6 970 1 1 2 ILE HG12 H -6.354 -6.838 -0.915 1.00 . A A . 1 ILE HG12 1 1
6 971 1 1 2 ILE HG13 H -5.269 -7.323 0.383 1.00 . A A . 1 ILE HG13 1 1
6 972 1 1 2 ILE HG21 H -8.350 -4.466 1.059 1.00 . A A . 1 ILE HG21 1 1
6 973 1 1 2 ILE HG22 H -8.825 -6.114 0.648 1.00 . A A . 1 ILE HG22 1 1
6 974 1 1 2 ILE HG23 H -8.038 -5.096 -0.558 1.00 . A A . 1 ILE HG23 1 1
6 975 1 1 2 ILE N N -5.283 -4.496 -0.590 1.00 . A A . 1 ILE N 1 1
6 976 1 1 2 ILE O O -4.444 -4.849 2.895 1.00 . A A . 1 ILE O 1 1
6 977 1 1 3 ALA C C -1.048 -6.144 0.746 1.00 . A A . 2 ALA C 1 1
6 978 1 1 3 ALA CA C -2.207 -6.024 1.730 1.00 . A A . 2 ALA CA 1 1
6 979 1 1 3 ALA CB C -2.402 -7.334 2.479 1.00 . A A . 2 ALA CB 1 1
6 980 1 1 3 ALA H H -3.514 -5.809 0.080 1.00 . A A . 2 ALA H 1 1
6 981 1 1 3 ALA HA H -1.976 -5.254 2.452 1.00 . A A . 2 ALA HA 1 1
6 982 1 1 3 ALA HB1 H -1.491 -7.587 3.003 1.00 . A A . 2 ALA HB1 1 1
6 983 1 1 3 ALA HB2 H -2.643 -8.118 1.777 1.00 . A A . 2 ALA HB2 1 1
6 984 1 1 3 ALA HB3 H -3.207 -7.227 3.190 1.00 . A A . 2 ALA HB3 1 1
6 985 1 1 3 ALA N N -3.438 -5.645 1.043 1.00 . A A . 2 ALA N 1 1
6 986 1 1 3 ALA O O -1.050 -7.021 -0.116 1.00 . A A . 2 ALA O 1 1
6 987 1 1 4 DHA C C 2.035 -4.074 0.488 1.00 . A A . 3 DHA C 1 1
6 988 1 1 4 DHA CA C 1.138 -5.128 0.045 1.00 . A A . 3 DHA CA 1 1
6 989 1 1 4 DHA CB C 1.420 -5.864 -1.019 1.00 . A A . 3 DHA CB 1 1
6 990 1 1 4 DHA H H -0.152 -4.626 1.639 1.00 . A A . 3 DHA H 1 1
6 991 1 1 4 DHA HB1 H 0.744 -6.641 -1.338 1.00 . A A . 3 DHA HB1 1 1
6 992 1 1 4 DHA HB2 H 2.330 -5.685 -1.571 1.00 . A A . 3 DHA HB2 1 1
6 993 1 1 4 DHA N N -0.064 -5.254 0.892 1.00 . A A . 3 DHA N 1 1
6 994 1 1 4 DHA O O 1.703 -3.434 1.486 1.00 . A A . 3 DHA O 1 1
6 995 1 1 5 ALA C C 4.233 -1.779 -0.991 1.00 . A A . 4 ALA C 1 1
6 996 1 1 5 ALA CA C 4.060 -2.749 0.173 1.00 . A A . 4 ALA CA 1 1
6 997 1 1 5 ALA CB C 5.408 -3.306 0.605 1.00 . A A . 4 ALA CB 1 1
6 998 1 1 5 ALA H H 3.383 -4.409 -0.952 1.00 . A A . 4 ALA H 1 1
6 999 1 1 5 ALA HA H 3.631 -2.218 1.009 1.00 . A A . 4 ALA HA 1 1
6 1000 1 1 5 ALA HB1 H 5.275 -3.943 1.466 1.00 . A A . 4 ALA HB1 1 1
6 1001 1 1 5 ALA HB2 H 6.071 -2.491 0.859 1.00 . A A . 4 ALA HB2 1 1
6 1002 1 1 5 ALA HB3 H 5.837 -3.879 -0.204 1.00 . A A . 4 ALA HB3 1 1
6 1003 1 1 5 ALA N N 3.156 -3.837 -0.189 1.00 . A A . 4 ALA N 1 1
6 1004 1 1 5 ALA O O 4.523 -2.193 -2.114 1.00 . A A . 4 ALA O 1 1
6 1005 1 1 6 SER C C 3.157 0.443 -2.802 1.00 . A A . 5 SER C 1 1
6 1006 1 1 6 SER CA C 4.191 0.570 -1.781 1.00 . A A . 5 SER CA 1 1
6 1007 1 1 6 SER CB C 5.625 0.555 -2.382 1.00 . A A . 5 SER CB 1 1
6 1008 1 1 6 SER H H 3.825 -0.223 0.202 1.00 . A A . 5 SER H 1 1
6 1009 1 1 6 SER HB2 H 5.774 -0.350 -2.951 1.00 . A A . 5 SER HB2 1 1
6 1010 1 1 6 SER HB3 H 5.755 1.411 -3.027 1.00 . A A . 5 SER HB3 1 1
6 1011 1 1 6 SER N N 4.051 -0.485 -0.714 1.00 . A A . 5 SER N 1 1
6 1012 1 1 7 . C C -0.129 1.064 -4.066 1.00 . A A . 6 BB9 C 1 1
6 1013 1 1 7 . CA C 1.241 0.636 -3.869 1.00 . A A . 6 BB9 CA 1 1
6 1014 1 1 7 . CB C 1.950 -0.136 -4.836 1.00 . A A . 6 BB9 CB 1 1
6 1015 1 1 7 . HB H 1.559 -0.472 -5.784 1.00 . A A . 6 BB9 HB 1 1
6 1016 1 1 7 . N N 1.956 0.930 -2.760 1.00 . A A . 6 BB9 N 1 1
6 1017 1 1 7 . O O -0.805 0.803 -5.063 1.00 . A A . 6 BB9 O 1 1
6 1018 1 1 7 . SG S 3.498 -0.432 -4.249 1.00 . A A . 6 BB9 SG 1 1
6 1019 1 1 8 THR C C -1.943 3.822 -2.720 1.00 . A A . 7 THR C 1 1
6 1020 1 1 8 THR CA C -1.948 2.331 -3.048 1.00 . A A . 7 THR CA 1 1
6 1021 1 1 8 THR CB C -2.851 1.588 -2.041 1.00 . A A . 7 THR CB 1 1
6 1022 1 1 8 THR CG2 C -2.250 1.610 -0.644 1.00 . A A . 7 THR CG2 1 1
6 1023 1 1 8 THR H H -0.005 1.966 -2.284 1.00 . A A . 7 THR H 1 1
6 1024 1 1 8 THR HA H -2.363 2.196 -4.036 1.00 . A A . 7 THR HA 1 1
6 1025 1 1 8 THR HB H -2.945 0.559 -2.358 1.00 . A A . 7 THR HB 1 1
6 1026 1 1 8 THR HG1 H -4.373 2.435 -1.112 1.00 . A A . 7 THR HG1 1 1
6 1027 1 1 8 THR HG21 H -2.276 2.617 -0.255 1.00 . A A . 7 THR HG21 1 1
6 1028 1 1 8 THR HG22 H -1.227 1.268 -0.688 1.00 . A A . 7 THR HG22 1 1
6 1029 1 1 8 THR HG23 H -2.818 0.959 0.004 1.00 . A A . 7 THR HG23 1 1
6 1030 1 1 8 THR N N -0.593 1.789 -3.050 1.00 . A A . 7 THR N 1 1
6 1031 1 1 8 THR O O -0.937 4.362 -2.260 1.00 . A A . 7 THR O 1 1
6 1032 1 1 8 THR OG1 O -4.153 2.186 -2.013 1.00 . A A . 7 THR OG1 1 1
6 1033 1 1 9 DBU C C -3.827 6.335 -1.469 1.00 . A A . 8 DBU C 1 1
6 1034 1 1 9 DBU CA C -3.265 5.922 -2.779 1.00 . A A . 8 DBU CA 1 1
6 1035 1 1 9 DBU CB C -2.968 6.833 -3.699 1.00 . A A . 8 DBU CB 1 1
6 1036 1 1 9 DBU CG C -2.385 6.472 -5.073 1.00 . A A . 8 DBU CG 1 1
6 1037 1 1 9 DBU HG1 H -1.443 5.957 -4.941 1.00 . A A . 8 DBU HG1 1 1
6 1038 1 1 9 DBU HG2 H -2.223 7.373 -5.645 1.00 . A A . 8 DBU HG2 1 1
6 1039 1 1 9 DBU HG3 H -3.076 5.830 -5.600 1.00 . A A . 8 DBU HG3 1 1
6 1040 1 1 9 DBU N N -3.074 4.480 -2.958 1.00 . A A . 8 DBU N 1 1
6 1041 1 1 10 . C C -5.036 5.459 1.775 1.00 . A A . 9 BB9 C 1 1
6 1042 1 1 10 . CA C -4.619 6.142 0.564 1.00 . A A . 9 BB9 CA 1 1
6 1043 1 1 10 . CB C -4.699 7.564 0.426 1.00 . A A . 9 BB9 CB 1 1
6 1044 1 1 10 . HB H -5.062 8.251 1.176 1.00 . A A . 9 BB9 HB 1 1
6 1045 1 1 10 . N N -4.125 5.504 -0.524 1.00 . A A . 9 BB9 N 1 1
6 1046 1 1 10 . O O -5.476 6.024 2.776 1.00 . A A . 9 BB9 O 1 1
6 1047 1 1 10 . SG S -4.130 7.987 -1.102 1.00 . A A . 9 BB9 SG 1 1
6 1048 1 1 11 . C C -3.977 3.108 3.715 1.00 . A A . 10 TS9 C 1 1
6 1049 1 1 11 . CA C -5.216 3.271 2.833 1.00 . A A . 10 TS9 CA 1 1
6 1050 1 1 11 . CB C -5.757 1.882 2.340 1.00 . A A . 10 TS9 CB 1 1
6 1051 1 1 11 . CD1 C -7.617 0.963 0.748 1.00 . A A . 10 TS9 CD1 1 1
6 1052 1 1 11 . CG1 C -7.071 2.152 1.528 1.00 . A A . 10 TS9 CG1 1 1
6 1053 1 1 11 . CG2 C -6.031 0.974 3.500 1.00 . A A . 10 TS9 CG2 1 1
6 1054 1 1 11 . H H -4.577 3.735 0.865 1.00 . A A . 10 TS9 H 1 1
6 1055 1 1 11 . HA H -5.991 3.761 3.405 1.00 . A A . 10 TS9 HA 1 1
6 1056 1 1 11 . HD11 H -7.673 0.099 1.395 1.00 . A A . 10 TS9 HD11 1 1
6 1057 1 1 11 . HD12 H -6.966 0.749 -0.084 1.00 . A A . 10 TS9 HD12 1 1
6 1058 1 1 11 . HD13 H -8.604 1.199 0.380 1.00 . A A . 10 TS9 HD13 1 1
6 1059 1 1 11 . HD2 H -8.876 2.774 2.030 1.00 . A A . 10 TS9 HD2 1 1
6 1060 1 1 11 . HG1 H -6.895 2.954 0.829 1.00 . A A . 10 TS9 HG1 1 1
6 1061 1 1 11 . HG21 H -6.528 0.082 3.152 1.00 . A A . 10 TS9 HG21 1 1
6 1062 1 1 11 . HG22 H -6.663 1.483 4.214 1.00 . A A . 10 TS9 HG22 1 1
6 1063 1 1 11 . HG23 H -5.100 0.702 3.975 1.00 . A A . 10 TS9 HG23 1 1
6 1064 1 1 11 . HG3 H -5.092 1.349 0.578 1.00 . A A . 10 TS9 HG3 1 1
6 1065 1 1 11 . N N -4.898 4.137 1.700 1.00 . A A . 10 TS9 N 1 1
6 1066 1 1 11 . OD2 O -8.051 2.584 2.481 1.00 . A A . 10 TS9 OD2 1 1
6 1067 1 1 11 . OG3 O -4.797 1.285 1.489 1.00 . A A . 10 TS9 OG3 1 1
6 1068 1 1 12 . C C -0.623 1.993 4.204 1.00 . A A . 11 BB9 C 1 1
6 1069 1 1 12 . CA C -1.953 2.552 4.342 1.00 . A A . 11 BB9 CA 1 1
6 1070 1 1 12 . CB C -2.405 3.157 5.557 1.00 . A A . 11 BB9 CB 1 1
6 1071 1 1 12 . HB H -1.828 3.258 6.464 1.00 . A A . 11 BB9 HB 1 1
6 1072 1 1 12 . N N -2.868 2.550 3.348 1.00 . A A . 11 BB9 N 1 1
6 1073 1 1 12 . O O 0.227 1.989 5.096 1.00 . A A . 11 BB9 O 1 1
6 1074 1 1 12 . SG S -3.987 3.687 5.334 1.00 . A A . 11 BB9 SG 1 1
6 1075 1 1 13 THR C C 1.455 1.608 1.410 1.00 . A A . 12 THR C 1 1
6 1076 1 1 13 THR CA C 0.887 0.893 2.633 1.00 . A A . 12 THR CA 1 1
6 1077 1 1 13 THR CB C 0.782 -0.627 2.387 1.00 . A A . 12 THR CB 1 1
6 1078 1 1 13 THR CG2 C 0.358 -1.358 3.652 1.00 . A A . 12 THR CG2 1 1
6 1079 1 1 13 THR H H -1.131 1.469 2.340 1.00 . A A . 12 THR H 1 1
6 1080 1 1 13 THR HA H 1.560 1.043 3.465 1.00 . A A . 12 THR HA 1 1
6 1081 1 1 13 THR HB H 1.741 -1.010 2.067 1.00 . A A . 12 THR HB 1 1
6 1082 1 1 13 THR HG21 H 1.087 -1.183 4.429 1.00 . A A . 12 THR HG21 1 1
6 1083 1 1 13 THR HG22 H 0.293 -2.417 3.451 1.00 . A A . 12 THR HG22 1 1
6 1084 1 1 13 THR HG23 H -0.606 -0.992 3.973 1.00 . A A . 12 THR HG23 1 1
6 1085 1 1 13 THR N N -0.405 1.468 2.999 1.00 . A A . 12 THR N 1 1
6 1086 1 1 13 THR OG1 O -0.257 -0.918 1.366 1.00 . A A . 12 THR OG1 1 1
6 1087 1 1 14 . C C 4.084 1.938 -1.016 1.00 . A A . 13 BB9 C 1 1
6 1088 1 1 14 . CA C 2.820 2.123 -0.224 1.00 . A A . 13 BB9 CA 1 1
6 1089 1 1 14 . CB C 1.799 3.095 -0.470 1.00 . A A . 13 BB9 CB 1 1
6 1090 1 1 14 . HB H 1.803 3.826 -1.265 1.00 . A A . 13 BB9 HB 1 1
6 1091 1 1 14 . N N 2.578 1.321 0.837 1.00 . A A . 13 BB9 N 1 1
6 1092 1 1 14 . SG S 0.589 2.906 0.687 1.00 . A A . 13 BB9 SG 1 1
6 1093 1 1 15 . C C 7.281 1.738 0.883 1.00 . A A . 14 MH6 C 1 1
6 1094 1 1 15 . CA C 6.277 1.503 -0.175 1.00 . A A . 14 MH6 CA 1 1
6 1095 1 1 15 . CB C 6.670 0.608 -1.273 1.00 . A A . 14 MH6 CB 1 1
6 1096 1 1 15 . HB2 H 6.806 -0.389 -0.883 1.00 . A A . 14 MH6 HB2 1 1
6 1097 1 1 15 . HB3 H 7.602 0.949 -1.700 1.00 . A A . 14 MH6 HB3 1 1
6 1098 1 1 15 . N N 5.152 2.108 -0.018 1.00 . A A . 14 MH6 N 1 1
6 1099 1 1 16 . C C 10.529 1.161 2.213 1.00 . A A . 15 BB9 C 1 1
6 1100 1 1 16 . CA C 9.176 1.594 1.958 1.00 . A A . 15 BB9 CA 1 1
6 1101 1 1 16 . CB C 8.485 2.469 2.846 1.00 . A A . 15 BB9 CB 1 1
6 1102 1 1 16 . HB H 8.889 2.877 3.760 1.00 . A A . 15 BB9 HB 1 1
6 1103 1 1 16 . N N 8.460 1.215 0.877 1.00 . A A . 15 BB9 N 1 1
6 1104 1 1 16 . O O 11.184 1.494 3.199 1.00 . A A . 15 BB9 O 1 1
6 1105 1 1 16 . SG S 6.943 2.753 2.230 1.00 . A A . 15 BB9 SG 1 1
6 1106 1 1 17 DHA C C 12.573 -1.055 0.037 1.00 . A A . 16 DHA C 1 1
6 1107 1 1 17 DHA CA C 12.347 -0.232 1.211 1.00 . A A . 16 DHA CA 1 1
6 1108 1 1 17 DHA CB C 13.296 -0.065 2.119 1.00 . A A . 16 DHA CB 1 1
6 1109 1 1 17 DHA H H 10.392 0.153 0.518 1.00 . A A . 16 DHA H 1 1
6 1110 1 1 17 DHA HB1 H 13.119 0.546 2.984 1.00 . A A . 16 DHA HB1 1 1
6 1111 1 1 17 DHA HB2 H 14.249 -0.545 1.991 1.00 . A A . 16 DHA HB2 1 1
6 1112 1 1 17 DHA N N 11.002 0.362 1.257 1.00 . A A . 16 DHA N 1 1
6 1113 1 1 17 DHA O O 11.649 -1.167 -0.769 1.00 . A A . 16 DHA O 1 1
6 1114 1 1 18 NH2 HN1 H 13.905 -2.203 -0.916 1.00 . A A . 17 NH2 HN1 1 1
6 1115 1 1 18 NH2 HN2 H 14.447 -1.519 0.553 1.00 . A A . 17 NH2 HN2 1 1
6 1116 1 1 18 NH2 N N 13.749 -1.647 -0.124 1.00 . A A . 17 NH2 N 1 1
7 1117 1 1 1 QUA C10 C -3.083 -2.394 -2.284 1.00 . A A . 0 QUA C10 1 1
7 1118 1 1 1 QUA C11 C 0.171 -1.198 0.155 1.00 . A A . 0 QUA C11 1 1
7 1119 1 1 1 QUA C13 C -1.517 -2.770 -4.270 1.00 . A A . 0 QUA C13 1 1
7 1120 1 1 1 QUA C14 C -1.477 -4.287 -4.394 1.00 . A A . 0 QUA C14 1 1
7 1121 1 1 1 QUA C2 C -0.994 -1.615 -0.686 1.00 . A A . 0 QUA C2 1 1
7 1122 1 1 1 QUA C3 C -0.729 -1.974 -2.000 1.00 . A A . 0 QUA C3 1 1
7 1123 1 1 1 QUA C4 C -1.786 -2.371 -2.820 1.00 . A A . 0 QUA C4 1 1
7 1124 1 1 1 QUA C5 C -4.259 -2.799 -3.072 1.00 . A A . 0 QUA C5 1 1
7 1125 1 1 1 QUA C6 C -5.383 -3.117 -2.508 1.00 . A A . 0 QUA C6 1 1
7 1126 1 1 1 QUA C7 C -5.564 -3.096 -0.985 1.00 . A A . 0 QUA C7 1 1
7 1127 1 1 1 QUA C8 C -4.640 -2.032 -0.329 1.00 . A A . 0 QUA C8 1 1
7 1128 1 1 1 QUA C9 C -3.252 -2.022 -0.960 1.00 . A A . 0 QUA C9 1 1
7 1129 1 1 1 QUA H13 H -2.310 -2.399 -4.900 1.00 . A A . 0 QUA H13 1 1
7 1130 1 1 1 QUA H141 H -0.709 -4.682 -3.745 1.00 . A A . 0 QUA H141 1 1
7 1131 1 1 1 QUA H142 H -1.259 -4.559 -5.416 1.00 . A A . 0 QUA H142 1 1
7 1132 1 1 1 QUA H143 H -2.435 -4.698 -4.109 1.00 . A A . 0 QUA H143 1 1
7 1133 1 1 1 QUA H15 H -0.305 -2.123 -5.687 1.00 . A A . 0 QUA H15 1 1
7 1134 1 1 1 QUA H16 H -4.755 -0.211 -1.080 1.00 . A A . 0 QUA H16 1 1
7 1135 1 1 1 QUA HC3 H 0.280 -1.944 -2.383 1.00 . A A . 0 QUA HC3 1 1
7 1136 1 1 1 QUA HC5 H -4.186 -2.832 -4.149 1.00 . A A . 0 QUA HC5 1 1
7 1137 1 1 1 QUA HC6 H -6.218 -3.406 -3.130 1.00 . A A . 0 QUA HC6 1 1
7 1138 1 1 1 QUA HC71 H -6.590 -2.864 -0.746 1.00 . A A . 0 QUA HC71 1 1
7 1139 1 1 1 QUA HC8 H -4.552 -2.266 0.722 1.00 . A A . 0 QUA HC8 1 1
7 1140 1 1 1 QUA N1 N -2.239 -1.630 -0.139 1.00 . A A . 0 QUA N1 1 1
7 1141 1 1 1 QUA O12 O 1.323 -1.137 -0.276 1.00 . A A . 0 QUA O12 1 1
7 1142 1 1 1 QUA O15 O -0.275 -2.227 -4.732 1.00 . A A . 0 QUA O15 1 1
7 1143 1 1 1 QUA O16 O -5.251 -0.743 -0.452 1.00 . A A . 0 QUA O16 1 1
7 1144 1 1 2 ILE C C -4.439 -5.100 1.760 1.00 . A A . 1 ILE C 1 1
7 1145 1 1 2 ILE CA C -5.649 -4.705 0.918 1.00 . A A . 1 ILE CA 1 1
7 1146 1 1 2 ILE CB C -6.736 -5.796 1.037 1.00 . A A . 1 ILE CB 1 1
7 1147 1 1 2 ILE CD1 C -7.261 -8.232 0.478 1.00 . A A . 1 ILE CD1 1 1
7 1148 1 1 2 ILE CG1 C -6.309 -7.068 0.293 1.00 . A A . 1 ILE CG1 1 1
7 1149 1 1 2 ILE CG2 C -8.060 -5.273 0.496 1.00 . A A . 1 ILE CG2 1 1
7 1150 1 1 2 ILE H H -4.303 -4.655 -0.610 1.00 . A A . 1 ILE H 1 1
7 1151 1 1 2 ILE HA H -6.054 -3.781 1.305 1.00 . A A . 1 ILE HA 1 1
7 1152 1 1 2 ILE HB H -6.869 -6.026 2.083 1.00 . A A . 1 ILE HB 1 1
7 1153 1 1 2 ILE HD11 H -6.817 -9.127 0.069 1.00 . A A . 1 ILE HD11 1 1
7 1154 1 1 2 ILE HD12 H -8.187 -8.024 -0.036 1.00 . A A . 1 ILE HD12 1 1
7 1155 1 1 2 ILE HD13 H -7.456 -8.374 1.531 1.00 . A A . 1 ILE HD13 1 1
7 1156 1 1 2 ILE HG12 H -6.250 -6.855 -0.763 1.00 . A A . 1 ILE HG12 1 1
7 1157 1 1 2 ILE HG13 H -5.336 -7.377 0.647 1.00 . A A . 1 ILE HG13 1 1
7 1158 1 1 2 ILE HG21 H -8.846 -5.979 0.721 1.00 . A A . 1 ILE HG21 1 1
7 1159 1 1 2 ILE HG22 H -7.985 -5.147 -0.574 1.00 . A A . 1 ILE HG22 1 1
7 1160 1 1 2 ILE HG23 H -8.287 -4.323 0.956 1.00 . A A . 1 ILE HG23 1 1
7 1161 1 1 2 ILE N N -5.261 -4.478 -0.504 1.00 . A A . 1 ILE N 1 1
7 1162 1 1 2 ILE O O -4.417 -4.891 2.974 1.00 . A A . 1 ILE O 1 1
7 1163 1 1 3 ALA C C -1.050 -6.175 0.780 1.00 . A A . 2 ALA C 1 1
7 1164 1 1 3 ALA CA C -2.202 -6.074 1.774 1.00 . A A . 2 ALA CA 1 1
7 1165 1 1 3 ALA CB C -2.401 -7.399 2.493 1.00 . A A . 2 ALA CB 1 1
7 1166 1 1 3 ALA H H -3.524 -5.831 0.139 1.00 . A A . 2 ALA H 1 1
7 1167 1 1 3 ALA HA H -1.964 -5.322 2.511 1.00 . A A . 2 ALA HA 1 1
7 1168 1 1 3 ALA HB1 H -3.197 -7.302 3.216 1.00 . A A . 2 ALA HB1 1 1
7 1169 1 1 3 ALA HB2 H -1.487 -7.675 2.999 1.00 . A A . 2 ALA HB2 1 1
7 1170 1 1 3 ALA HB3 H -2.658 -8.163 1.775 1.00 . A A . 2 ALA HB3 1 1
7 1171 1 1 3 ALA N N -3.434 -5.672 1.102 1.00 . A A . 2 ALA N 1 1
7 1172 1 1 3 ALA O O -1.048 -7.050 -0.086 1.00 . A A . 2 ALA O 1 1
7 1173 1 1 4 DHA C C 2.015 -4.074 0.498 1.00 . A A . 3 DHA C 1 1
7 1174 1 1 4 DHA CA C 1.117 -5.131 0.059 1.00 . A A . 3 DHA CA 1 1
7 1175 1 1 4 DHA CB C 1.393 -5.859 -1.014 1.00 . A A . 3 DHA CB 1 1
7 1176 1 1 4 DHA H H -0.160 -4.651 1.671 1.00 . A A . 3 DHA H 1 1
7 1177 1 1 4 DHA HB1 H 0.718 -6.639 -1.330 1.00 . A A . 3 DHA HB1 1 1
7 1178 1 1 4 DHA HB2 H 2.295 -5.672 -1.576 1.00 . A A . 3 DHA HB2 1 1
7 1179 1 1 4 DHA N N -0.073 -5.274 0.920 1.00 . A A . 3 DHA N 1 1
7 1180 1 1 4 DHA O O 1.693 -3.447 1.508 1.00 . A A . 3 DHA O 1 1
7 1181 1 1 5 ALA C C 4.216 -1.764 -0.999 1.00 . A A . 4 ALA C 1 1
7 1182 1 1 5 ALA CA C 4.027 -2.730 0.167 1.00 . A A . 4 ALA CA 1 1
7 1183 1 1 5 ALA CB C 5.370 -3.288 0.613 1.00 . A A . 4 ALA CB 1 1
7 1184 1 1 5 ALA H H 3.339 -4.375 -0.973 1.00 . A A . 4 ALA H 1 1
7 1185 1 1 5 ALA HA H 3.593 -2.194 0.998 1.00 . A A . 4 ALA HA 1 1
7 1186 1 1 5 ALA HB1 H 5.219 -3.976 1.432 1.00 . A A . 4 ALA HB1 1 1
7 1187 1 1 5 ALA HB2 H 6.008 -2.478 0.936 1.00 . A A . 4 ALA HB2 1 1
7 1188 1 1 5 ALA HB3 H 5.835 -3.807 -0.212 1.00 . A A . 4 ALA HB3 1 1
7 1189 1 1 5 ALA N N 3.123 -3.819 -0.196 1.00 . A A . 4 ALA N 1 1
7 1190 1 1 5 ALA O O 4.511 -2.183 -2.117 1.00 . A A . 4 ALA O 1 1
7 1191 1 1 6 SER C C 3.161 0.469 -2.813 1.00 . A A . 5 SER C 1 1
7 1192 1 1 6 SER CA C 4.197 0.585 -1.791 1.00 . A A . 5 SER CA 1 1
7 1193 1 1 6 SER CB C 5.631 0.552 -2.393 1.00 . A A . 5 SER CB 1 1
7 1194 1 1 6 SER H H 3.810 -0.205 0.190 1.00 . A A . 5 SER H 1 1
7 1195 1 1 6 SER HB2 H 5.767 -0.350 -2.969 1.00 . A A . 5 SER HB2 1 1
7 1196 1 1 6 SER HB3 H 5.775 1.412 -3.032 1.00 . A A . 5 SER HB3 1 1
7 1197 1 1 6 SER N N 4.042 -0.469 -0.725 1.00 . A A . 5 SER N 1 1
7 1198 1 1 7 . C C -0.109 1.146 -4.093 1.00 . A A . 6 BB9 C 1 1
7 1199 1 1 7 . CA C 1.251 0.691 -3.885 1.00 . A A . 6 BB9 CA 1 1
7 1200 1 1 7 . CB C 1.943 -0.111 -4.838 1.00 . A A . 6 BB9 CB 1 1
7 1201 1 1 7 . HB H 1.546 -0.454 -5.783 1.00 . A A . 6 BB9 HB 1 1
7 1202 1 1 7 . N N 1.972 0.985 -2.779 1.00 . A A . 6 BB9 N 1 1
7 1203 1 1 7 . O O -0.787 0.882 -5.086 1.00 . A A . 6 BB9 O 1 1
7 1204 1 1 7 . SG S 3.484 -0.436 -4.245 1.00 . A A . 6 BB9 SG 1 1
7 1205 1 1 8 THR C C -1.918 3.930 -2.762 1.00 . A A . 7 THR C 1 1
7 1206 1 1 8 THR CA C -1.917 2.439 -3.091 1.00 . A A . 7 THR CA 1 1
7 1207 1 1 8 THR CB C -2.822 1.693 -2.089 1.00 . A A . 7 THR CB 1 1
7 1208 1 1 8 THR CG2 C -2.214 1.692 -0.691 1.00 . A A . 7 THR CG2 1 1
7 1209 1 1 8 THR H H 0.030 2.088 -2.333 1.00 . A A . 7 THR H 1 1
7 1210 1 1 8 THR HA H -2.329 2.304 -4.080 1.00 . A A . 7 THR HA 1 1
7 1211 1 1 8 THR HB H -2.925 0.668 -2.417 1.00 . A A . 7 THR HB 1 1
7 1212 1 1 8 THR HG1 H -4.779 1.665 -2.335 1.00 . A A . 7 THR HG1 1 1
7 1213 1 1 8 THR HG21 H -2.200 2.700 -0.303 1.00 . A A . 7 THR HG21 1 1
7 1214 1 1 8 THR HG22 H -1.205 1.311 -0.738 1.00 . A A . 7 THR HG22 1 1
7 1215 1 1 8 THR HG23 H -2.806 1.065 -0.043 1.00 . A A . 7 THR HG23 1 1
7 1216 1 1 8 THR N N -0.561 1.896 -3.091 1.00 . A A . 7 THR N 1 1
7 1217 1 1 8 THR O O -0.910 4.479 -2.317 1.00 . A A . 7 THR O 1 1
7 1218 1 1 8 THR OG1 O -4.119 2.301 -2.049 1.00 . A A . 7 THR OG1 1 1
7 1219 1 1 9 DBU C C -3.868 6.380 -1.465 1.00 . A A . 8 DBU C 1 1
7 1220 1 1 9 DBU CA C -3.271 6.014 -2.772 1.00 . A A . 8 DBU CA 1 1
7 1221 1 1 9 DBU CB C -2.965 6.956 -3.658 1.00 . A A . 8 DBU CB 1 1
7 1222 1 1 9 DBU CG C -2.346 6.644 -5.028 1.00 . A A . 8 DBU CG 1 1
7 1223 1 1 9 DBU HG1 H -3.001 5.985 -5.579 1.00 . A A . 8 DBU HG1 1 1
7 1224 1 1 9 DBU HG2 H -1.387 6.166 -4.890 1.00 . A A . 8 DBU HG2 1 1
7 1225 1 1 9 DBU HG3 H -2.213 7.563 -5.580 1.00 . A A . 8 DBU HG3 1 1
7 1226 1 1 9 DBU N N -3.057 4.579 -2.986 1.00 . A A . 8 DBU N 1 1
7 1227 1 1 10 . C C -5.122 5.387 1.725 1.00 . A A . 9 BB9 C 1 1
7 1228 1 1 10 . CA C -4.698 6.114 0.544 1.00 . A A . 9 BB9 CA 1 1
7 1229 1 1 10 . CB C -4.812 7.537 0.440 1.00 . A A . 9 BB9 CB 1 1
7 1230 1 1 10 . HB H -5.210 8.194 1.200 1.00 . A A . 9 BB9 HB 1 1
7 1231 1 1 10 . N N -4.165 5.517 -0.548 1.00 . A A . 9 BB9 N 1 1
7 1232 1 1 10 . O O -5.611 5.914 2.726 1.00 . A A . 9 BB9 O 1 1
7 1233 1 1 10 . SG S -4.221 8.015 -1.062 1.00 . A A . 9 BB9 SG 1 1
7 1234 1 1 11 . C C -4.051 2.981 3.633 1.00 . A A . 10 TS9 C 1 1
7 1235 1 1 11 . CA C -5.267 3.168 2.720 1.00 . A A . 10 TS9 CA 1 1
7 1236 1 1 11 . CB C -5.789 1.796 2.166 1.00 . A A . 10 TS9 CB 1 1
7 1237 1 1 11 . CD1 C -7.634 0.942 0.519 1.00 . A A . 10 TS9 CD1 1 1
7 1238 1 1 11 . CG1 C -7.125 2.081 1.393 1.00 . A A . 10 TS9 CG1 1 1
7 1239 1 1 11 . CG2 C -6.025 0.823 3.281 1.00 . A A . 10 TS9 CG2 1 1
7 1240 1 1 11 . H H -4.554 3.706 0.799 1.00 . A A . 10 TS9 H 1 1
7 1241 1 1 11 . HA H -6.060 3.634 3.288 1.00 . A A . 10 TS9 HA 1 1
7 1242 1 1 11 . HD11 H -7.635 0.023 1.085 1.00 . A A . 10 TS9 HD11 1 1
7 1243 1 1 11 . HD12 H -6.992 0.834 -0.342 1.00 . A A . 10 TS9 HD12 1 1
7 1244 1 1 11 . HD13 H -8.639 1.164 0.193 1.00 . A A . 10 TS9 HD13 1 1
7 1245 1 1 11 . HD2 H -8.982 2.369 1.995 1.00 . A A . 10 TS9 HD2 1 1
7 1246 1 1 11 . HG1 H -6.992 2.947 0.764 1.00 . A A . 10 TS9 HG1 1 1
7 1247 1 1 11 . HG21 H -5.078 0.481 3.667 1.00 . A A . 10 TS9 HG21 1 1
7 1248 1 1 11 . HG22 H -6.587 -0.021 2.910 1.00 . A A . 10 TS9 HG22 1 1
7 1249 1 1 11 . HG23 H -6.581 1.308 4.070 1.00 . A A . 10 TS9 HG23 1 1
7 1250 1 1 11 . HG3 H -4.472 0.452 1.628 1.00 . A A . 10 TS9 HG3 1 1
7 1251 1 1 11 . N N -4.929 4.074 1.626 1.00 . A A . 10 TS9 N 1 1
7 1252 1 1 11 . OD2 O -8.107 2.388 2.391 1.00 . A A . 10 TS9 OD2 1 1
7 1253 1 1 11 . OG3 O -4.834 1.264 1.267 1.00 . A A . 10 TS9 OG3 1 1
7 1254 1 1 12 . C C -0.687 1.919 4.188 1.00 . A A . 11 BB9 C 1 1
7 1255 1 1 12 . CA C -2.036 2.438 4.303 1.00 . A A . 11 BB9 CA 1 1
7 1256 1 1 12 . CB C -2.546 2.963 5.531 1.00 . A A . 11 BB9 CB 1 1
7 1257 1 1 12 . HB H -2.004 3.025 6.463 1.00 . A A . 11 BB9 HB 1 1
7 1258 1 1 12 . N N -2.916 2.472 3.275 1.00 . A A . 11 BB9 N 1 1
7 1259 1 1 12 . O O 0.125 1.881 5.113 1.00 . A A . 11 BB9 O 1 1
7 1260 1 1 12 . SG S -4.132 3.467 5.281 1.00 . A A . 11 BB9 SG 1 1
7 1261 1 1 13 THR C C 1.482 1.650 1.409 1.00 . A A . 12 THR C 1 1
7 1262 1 1 13 THR CA C 0.910 0.934 2.630 1.00 . A A . 12 THR CA 1 1
7 1263 1 1 13 THR CB C 0.849 -0.589 2.396 1.00 . A A . 12 THR CB 1 1
7 1264 1 1 13 THR CG2 C 0.478 -1.327 3.671 1.00 . A A . 12 THR CG2 1 1
7 1265 1 1 13 THR H H -1.097 1.513 2.271 1.00 . A A . 12 THR H 1 1
7 1266 1 1 13 THR HA H 1.562 1.109 3.473 1.00 . A A . 12 THR HA 1 1
7 1267 1 1 13 THR HB H 1.812 -0.943 2.055 1.00 . A A . 12 THR HB 1 1
7 1268 1 1 13 THR HG21 H 1.199 -1.098 4.442 1.00 . A A . 12 THR HG21 1 1
7 1269 1 1 13 THR HG22 H 0.476 -2.391 3.485 1.00 . A A . 12 THR HG22 1 1
7 1270 1 1 13 THR HG23 H -0.505 -1.017 3.994 1.00 . A A . 12 THR HG23 1 1
7 1271 1 1 13 THR N N -0.405 1.476 2.965 1.00 . A A . 12 THR N 1 1
7 1272 1 1 13 THR OG1 O -0.203 -0.914 1.400 1.00 . A A . 12 THR OG1 1 1
7 1273 1 1 14 . C C 4.110 1.953 -1.022 1.00 . A A . 13 BB9 C 1 1
7 1274 1 1 14 . CA C 2.850 2.155 -0.227 1.00 . A A . 13 BB9 CA 1 1
7 1275 1 1 14 . CB C 1.843 3.142 -0.465 1.00 . A A . 13 BB9 CB 1 1
7 1276 1 1 14 . HB H 1.855 3.877 -1.256 1.00 . A A . 13 BB9 HB 1 1
7 1277 1 1 14 . N N 2.600 1.351 0.829 1.00 . A A . 13 BB9 N 1 1
7 1278 1 1 14 . SG S 0.633 2.964 0.694 1.00 . A A . 13 BB9 SG 1 1
7 1279 1 1 15 . C C 7.308 1.696 0.872 1.00 . A A . 14 MH6 C 1 1
7 1280 1 1 15 . CA C 6.298 1.480 -0.183 1.00 . A A . 14 MH6 CA 1 1
7 1281 1 1 15 . CB C 6.675 0.582 -1.284 1.00 . A A . 14 MH6 CB 1 1
7 1282 1 1 15 . HB2 H 6.793 -0.418 -0.897 1.00 . A A . 14 MH6 HB2 1 1
7 1283 1 1 15 . HB3 H 7.615 0.907 -1.708 1.00 . A A . 14 MH6 HB3 1 1
7 1284 1 1 15 . N N 5.183 2.103 -0.024 1.00 . A A . 14 MH6 N 1 1
7 1285 1 1 16 . C C 10.553 1.064 2.179 1.00 . A A . 15 BB9 C 1 1
7 1286 1 1 16 . CA C 9.204 1.517 1.936 1.00 . A A . 15 BB9 CA 1 1
7 1287 1 1 16 . CB C 8.529 2.393 2.836 1.00 . A A . 15 BB9 CB 1 1
7 1288 1 1 16 . HB H 8.942 2.787 3.752 1.00 . A A . 15 BB9 HB 1 1
7 1289 1 1 16 . N N 8.480 1.158 0.855 1.00 . A A . 15 BB9 N 1 1
7 1290 1 1 16 . O O 11.219 1.377 3.165 1.00 . A A . 15 BB9 O 1 1
7 1291 1 1 16 . SG S 6.987 2.701 2.230 1.00 . A A . 15 BB9 SG 1 1
7 1292 1 1 17 DHA C C 12.505 -1.266 0.044 1.00 . A A . 16 DHA C 1 1
7 1293 1 1 17 DHA CA C 12.347 -0.334 1.145 1.00 . A A . 16 DHA CA 1 1
7 1294 1 1 17 DHA CB C 13.346 -0.084 1.976 1.00 . A A . 16 DHA CB 1 1
7 1295 1 1 17 DHA H H 10.378 0.049 0.491 1.00 . A A . 16 DHA H 1 1
7 1296 1 1 17 DHA HB1 H 13.217 0.608 2.787 1.00 . A A . 16 DHA HB1 1 1
7 1297 1 1 17 DHA HB2 H 14.292 -0.574 1.839 1.00 . A A . 16 DHA HB2 1 1
7 1298 1 1 17 DHA N N 11.004 0.263 1.215 1.00 . A A . 16 DHA N 1 1
7 1299 1 1 17 DHA O O 11.536 -1.452 -0.692 1.00 . A A . 16 DHA O 1 1
7 1300 1 1 18 NH2 HN1 H 13.782 -2.504 -0.870 1.00 . A A . 17 NH2 HN1 1 1
7 1301 1 1 18 NH2 HN2 H 14.407 -1.684 0.493 1.00 . A A . 17 NH2 HN2 1 1
7 1302 1 1 18 NH2 N N 13.672 -1.875 -0.127 1.00 . A A . 17 NH2 N 1 1
8 1303 1 1 1 QUA C10 C -3.028 -2.480 -2.352 1.00 . A A . 0 QUA C10 1 1
8 1304 1 1 1 QUA C11 C 0.174 -1.194 0.113 1.00 . A A . 0 QUA C11 1 1
8 1305 1 1 1 QUA C13 C -1.415 -2.934 -4.284 1.00 . A A . 0 QUA C13 1 1
8 1306 1 1 1 QUA C14 C -1.329 -4.452 -4.337 1.00 . A A . 0 QUA C14 1 1
8 1307 1 1 1 QUA C2 C -0.974 -1.640 -0.738 1.00 . A A . 0 QUA C2 1 1
8 1308 1 1 1 QUA C3 C -0.680 -2.048 -2.031 1.00 . A A . 0 QUA C3 1 1
8 1309 1 1 1 QUA C4 C -1.719 -2.477 -2.858 1.00 . A A . 0 QUA C4 1 1
8 1310 1 1 1 QUA C5 C -4.187 -2.916 -3.148 1.00 . A A . 0 QUA C5 1 1
8 1311 1 1 1 QUA C6 C -5.325 -3.211 -2.594 1.00 . A A . 0 QUA C6 1 1
8 1312 1 1 1 QUA C7 C -5.537 -3.131 -1.078 1.00 . A A . 0 QUA C7 1 1
8 1313 1 1 1 QUA C8 C -4.628 -2.039 -0.446 1.00 . A A . 0 QUA C8 1 1
8 1314 1 1 1 QUA C9 C -3.226 -2.055 -1.047 1.00 . A A . 0 QUA C9 1 1
8 1315 1 1 1 QUA H13 H -2.208 -2.616 -4.943 1.00 . A A . 0 QUA H13 1 1
8 1316 1 1 1 QUA H141 H -2.273 -4.878 -4.031 1.00 . A A . 0 QUA H141 1 1
8 1317 1 1 1 QUA H142 H -0.549 -4.792 -3.673 1.00 . A A . 0 QUA H142 1 1
8 1318 1 1 1 QUA H143 H -1.104 -4.765 -5.347 1.00 . A A . 0 QUA H143 1 1
8 1319 1 1 1 QUA H15 H 0.554 -2.863 -4.376 1.00 . A A . 0 QUA H15 1 1
8 1320 1 1 1 QUA H16 H -6.061 -0.862 -1.119 1.00 . A A . 0 QUA H16 1 1
8 1321 1 1 1 QUA HC3 H 0.338 -2.035 -2.393 1.00 . A A . 0 QUA HC3 1 1
8 1322 1 1 1 QUA HC5 H -4.094 -2.990 -4.220 1.00 . A A . 0 QUA HC5 1 1
8 1323 1 1 1 QUA HC6 H -6.147 -3.525 -3.221 1.00 . A A . 0 QUA HC6 1 1
8 1324 1 1 1 QUA HC71 H -6.567 -2.891 -0.868 1.00 . A A . 0 QUA HC71 1 1
8 1325 1 1 1 QUA HC8 H -4.563 -2.226 0.615 1.00 . A A . 0 QUA HC8 1 1
8 1326 1 1 1 QUA N1 N -2.231 -1.633 -0.219 1.00 . A A . 0 QUA N1 1 1
8 1327 1 1 1 QUA O12 O 1.332 -1.135 -0.297 1.00 . A A . 0 QUA O12 1 1
8 1328 1 1 1 QUA O15 O -0.181 -2.374 -4.753 1.00 . A A . 0 QUA O15 1 1
8 1329 1 1 1 QUA O16 O -5.236 -0.756 -0.639 1.00 . A A . 0 QUA O16 1 1
8 1330 1 1 2 ILE C C -4.386 -4.998 1.744 1.00 . A A . 1 ILE C 1 1
8 1331 1 1 2 ILE CA C -5.610 -4.650 0.902 1.00 . A A . 1 ILE CA 1 1
8 1332 1 1 2 ILE CB C -6.683 -5.742 1.092 1.00 . A A . 1 ILE CB 1 1
8 1333 1 1 2 ILE CD1 C -7.148 -8.212 0.656 1.00 . A A . 1 ILE CD1 1 1
8 1334 1 1 2 ILE CG1 C -6.314 -7.000 0.298 1.00 . A A . 1 ILE CG1 1 1
8 1335 1 1 2 ILE CG2 C -8.048 -5.217 0.667 1.00 . A A . 1 ILE CG2 1 1
8 1336 1 1 2 ILE H H -4.290 -4.687 -0.649 1.00 . A A . 1 ILE H 1 1
8 1337 1 1 2 ILE HA H -6.017 -3.709 1.249 1.00 . A A . 1 ILE HA 1 1
8 1338 1 1 2 ILE HB H -6.732 -5.988 2.143 1.00 . A A . 1 ILE HB 1 1
8 1339 1 1 2 ILE HD11 H -8.174 -8.043 0.363 1.00 . A A . 1 ILE HD11 1 1
8 1340 1 1 2 ILE HD12 H -7.102 -8.378 1.723 1.00 . A A . 1 ILE HD12 1 1
8 1341 1 1 2 ILE HD13 H -6.765 -9.079 0.139 1.00 . A A . 1 ILE HD13 1 1
8 1342 1 1 2 ILE HG12 H -6.452 -6.806 -0.754 1.00 . A A . 1 ILE HG12 1 1
8 1343 1 1 2 ILE HG13 H -5.279 -7.246 0.481 1.00 . A A . 1 ILE HG13 1 1
8 1344 1 1 2 ILE HG21 H -8.276 -4.315 1.217 1.00 . A A . 1 ILE HG21 1 1
8 1345 1 1 2 ILE HG22 H -8.802 -5.963 0.871 1.00 . A A . 1 ILE HG22 1 1
8 1346 1 1 2 ILE HG23 H -8.036 -4.998 -0.392 1.00 . A A . 1 ILE HG23 1 1
8 1347 1 1 2 ILE N N -5.244 -4.493 -0.536 1.00 . A A . 1 ILE N 1 1
8 1348 1 1 2 ILE O O -4.299 -4.630 2.915 1.00 . A A . 1 ILE O 1 1
8 1349 1 1 3 ALA C C -1.056 -6.199 0.812 1.00 . A A . 2 ALA C 1 1
8 1350 1 1 3 ALA CA C -2.206 -6.090 1.808 1.00 . A A . 2 ALA CA 1 1
8 1351 1 1 3 ALA CB C -2.388 -7.403 2.553 1.00 . A A . 2 ALA CB 1 1
8 1352 1 1 3 ALA H H -3.584 -5.991 0.205 1.00 . A A . 2 ALA H 1 1
8 1353 1 1 3 ALA HA H -1.970 -5.321 2.530 1.00 . A A . 2 ALA HA 1 1
8 1354 1 1 3 ALA HB1 H -1.468 -7.662 3.056 1.00 . A A . 2 ALA HB1 1 1
8 1355 1 1 3 ALA HB2 H -2.646 -8.183 1.850 1.00 . A A . 2 ALA HB2 1 1
8 1356 1 1 3 ALA HB3 H -3.179 -7.298 3.281 1.00 . A A . 2 ALA HB3 1 1
8 1357 1 1 3 ALA N N -3.443 -5.711 1.133 1.00 . A A . 2 ALA N 1 1
8 1358 1 1 3 ALA O O -1.051 -7.082 -0.045 1.00 . A A . 2 ALA O 1 1
8 1359 1 1 4 DHA C C 1.986 -4.073 0.508 1.00 . A A . 3 DHA C 1 1
8 1360 1 1 4 DHA CA C 1.103 -5.145 0.079 1.00 . A A . 3 DHA CA 1 1
8 1361 1 1 4 DHA CB C 1.386 -5.881 -0.987 1.00 . A A . 3 DHA CB 1 1
8 1362 1 1 4 DHA H H -0.173 -4.663 1.690 1.00 . A A . 3 DHA H 1 1
8 1363 1 1 4 DHA HB1 H 0.720 -6.671 -1.294 1.00 . A A . 3 DHA HB1 1 1
8 1364 1 1 4 DHA HB2 H 2.286 -5.687 -1.551 1.00 . A A . 3 DHA HB2 1 1
8 1365 1 1 4 DHA N N -0.084 -5.291 0.943 1.00 . A A . 3 DHA N 1 1
8 1366 1 1 4 DHA O O 1.655 -3.438 1.510 1.00 . A A . 3 DHA O 1 1
8 1367 1 1 5 ALA C C 4.176 -1.755 -0.999 1.00 . A A . 4 ALA C 1 1
8 1368 1 1 5 ALA CA C 3.988 -2.714 0.173 1.00 . A A . 4 ALA CA 1 1
8 1369 1 1 5 ALA CB C 5.333 -3.260 0.630 1.00 . A A . 4 ALA CB 1 1
8 1370 1 1 5 ALA H H 3.314 -4.371 -0.959 1.00 . A A . 4 ALA H 1 1
8 1371 1 1 5 ALA HA H 3.545 -2.175 0.998 1.00 . A A . 4 ALA HA 1 1
8 1372 1 1 5 ALA HB1 H 5.957 -2.445 0.964 1.00 . A A . 4 ALA HB1 1 1
8 1373 1 1 5 ALA HB2 H 5.813 -3.768 -0.192 1.00 . A A . 4 ALA HB2 1 1
8 1374 1 1 5 ALA HB3 H 5.182 -3.954 1.445 1.00 . A A . 4 ALA HB3 1 1
8 1375 1 1 5 ALA N N 3.094 -3.812 -0.186 1.00 . A A . 4 ALA N 1 1
8 1376 1 1 5 ALA O O 4.464 -2.182 -2.118 1.00 . A A . 4 ALA O 1 1
8 1377 1 1 6 SER C C 3.136 0.478 -2.824 1.00 . A A . 5 SER C 1 1
8 1378 1 1 6 SER CA C 4.171 0.592 -1.802 1.00 . A A . 5 SER CA 1 1
8 1379 1 1 6 SER CB C 5.607 0.551 -2.400 1.00 . A A . 5 SER CB 1 1
8 1380 1 1 6 SER H H 3.778 -0.187 0.182 1.00 . A A . 5 SER H 1 1
8 1381 1 1 6 SER HB2 H 5.739 -0.354 -2.972 1.00 . A A . 5 SER HB2 1 1
8 1382 1 1 6 SER HB3 H 5.756 1.408 -3.039 1.00 . A A . 5 SER HB3 1 1
8 1383 1 1 6 SER N N 4.010 -0.457 -0.731 1.00 . A A . 5 SER N 1 1
8 1384 1 1 7 . C C -0.137 1.152 -4.094 1.00 . A A . 6 BB9 C 1 1
8 1385 1 1 7 . CA C 1.224 0.699 -3.892 1.00 . A A . 6 BB9 CA 1 1
8 1386 1 1 7 . CB C 1.917 -0.094 -4.853 1.00 . A A . 6 BB9 CB 1 1
8 1387 1 1 7 . HB H 1.521 -0.430 -5.799 1.00 . A A . 6 BB9 HB 1 1
8 1388 1 1 7 . N N 1.945 0.988 -2.786 1.00 . A A . 6 BB9 N 1 1
8 1389 1 1 7 . O O -0.815 0.904 -5.092 1.00 . A A . 6 BB9 O 1 1
8 1390 1 1 7 . SG S 3.460 -0.417 -4.263 1.00 . A A . 6 BB9 SG 1 1
8 1391 1 1 8 THR C C -1.941 3.914 -2.723 1.00 . A A . 7 THR C 1 1
8 1392 1 1 8 THR CA C -1.947 2.425 -3.062 1.00 . A A . 7 THR CA 1 1
8 1393 1 1 8 THR CB C -2.846 1.675 -2.058 1.00 . A A . 7 THR CB 1 1
8 1394 1 1 8 THR CG2 C -2.231 1.670 -0.665 1.00 . A A . 7 THR CG2 1 1
8 1395 1 1 8 THR H H -0.001 2.052 -2.311 1.00 . A A . 7 THR H 1 1
8 1396 1 1 8 THR HA H -2.366 2.298 -4.049 1.00 . A A . 7 THR HA 1 1
8 1397 1 1 8 THR HB H -2.951 0.651 -2.389 1.00 . A A . 7 THR HB 1 1
8 1398 1 1 8 THR HG1 H -4.782 1.647 -1.678 1.00 . A A . 7 THR HG1 1 1
8 1399 1 1 8 THR HG21 H -2.216 2.676 -0.273 1.00 . A A . 7 THR HG21 1 1
8 1400 1 1 8 THR HG22 H -1.220 1.291 -0.719 1.00 . A A . 7 THR HG22 1 1
8 1401 1 1 8 THR HG23 H -2.817 1.038 -0.014 1.00 . A A . 7 THR HG23 1 1
8 1402 1 1 8 THR N N -0.592 1.879 -3.074 1.00 . A A . 7 THR N 1 1
8 1403 1 1 8 THR O O -0.926 4.455 -2.282 1.00 . A A . 7 THR O 1 1
8 1404 1 1 8 THR OG1 O -4.142 2.282 -2.009 1.00 . A A . 7 THR OG1 1 1
8 1405 1 1 9 DBU C C -3.839 6.395 -1.406 1.00 . A A . 8 DBU C 1 1
8 1406 1 1 9 DBU CA C -3.277 6.010 -2.723 1.00 . A A . 8 DBU CA 1 1
8 1407 1 1 9 DBU CB C -2.988 6.941 -3.626 1.00 . A A . 8 DBU CB 1 1
8 1408 1 1 9 DBU CG C -2.405 6.615 -5.008 1.00 . A A . 8 DBU CG 1 1
8 1409 1 1 9 DBU HG1 H -1.462 6.103 -4.889 1.00 . A A . 8 DBU HG1 1 1
8 1410 1 1 9 DBU HG2 H -2.251 7.531 -5.560 1.00 . A A . 8 DBU HG2 1 1
8 1411 1 1 9 DBU HG3 H -3.093 5.982 -5.548 1.00 . A A . 8 DBU HG3 1 1
8 1412 1 1 9 DBU N N -3.079 4.570 -2.930 1.00 . A A . 8 DBU N 1 1
8 1413 1 1 10 . C C -5.068 5.445 1.805 1.00 . A A . 9 BB9 C 1 1
8 1414 1 1 10 . CA C -4.641 6.157 0.618 1.00 . A A . 9 BB9 CA 1 1
8 1415 1 1 10 . CB C -4.703 7.583 0.518 1.00 . A A . 9 BB9 CB 1 1
8 1416 1 1 10 . HB H -5.063 8.254 1.285 1.00 . A A . 9 BB9 HB 1 1
8 1417 1 1 10 . N N -4.150 5.543 -0.484 1.00 . A A . 9 BB9 N 1 1
8 1418 1 1 10 . O O -5.516 5.985 2.817 1.00 . A A . 9 BB9 O 1 1
8 1419 1 1 10 . SG S -4.124 8.041 -0.996 1.00 . A A . 9 BB9 SG 1 1
8 1420 1 1 11 . C C -4.047 3.029 3.690 1.00 . A A . 10 TS9 C 1 1
8 1421 1 1 11 . CA C -5.270 3.227 2.793 1.00 . A A . 10 TS9 CA 1 1
8 1422 1 1 11 . CB C -5.813 1.859 2.248 1.00 . A A . 10 TS9 CB 1 1
8 1423 1 1 11 . CD1 C -7.651 0.999 0.600 1.00 . A A . 10 TS9 CD1 1 1
8 1424 1 1 11 . CG1 C -7.098 2.168 1.405 1.00 . A A . 10 TS9 CG1 1 1
8 1425 1 1 11 . CG2 C -6.132 0.926 3.374 1.00 . A A . 10 TS9 CG2 1 1
8 1426 1 1 11 . H H -4.594 3.751 0.855 1.00 . A A . 10 TS9 H 1 1
8 1427 1 1 11 . HA H -6.051 3.704 3.369 1.00 . A A . 10 TS9 HA 1 1
8 1428 1 1 11 . HD11 H -8.596 1.281 0.160 1.00 . A A . 10 TS9 HD11 1 1
8 1429 1 1 11 . HD12 H -7.797 0.148 1.249 1.00 . A A . 10 TS9 HD12 1 1
8 1430 1 1 11 . HD13 H -6.955 0.739 -0.182 1.00 . A A . 10 TS9 HD13 1 1
8 1431 1 1 11 . HD2 H -8.564 3.363 1.968 1.00 . A A . 10 TS9 HD2 1 1
8 1432 1 1 11 . HG1 H -6.886 2.972 0.717 1.00 . A A . 10 TS9 HG1 1 1
8 1433 1 1 11 . HG21 H -6.629 0.050 2.988 1.00 . A A . 10 TS9 HG21 1 1
8 1434 1 1 11 . HG22 H -6.778 1.424 4.082 1.00 . A A . 10 TS9 HG22 1 1
8 1435 1 1 11 . HG23 H -5.219 0.630 3.868 1.00 . A A . 10 TS9 HG23 1 1
8 1436 1 1 11 . HG3 H -3.995 1.723 1.532 1.00 . A A . 10 TS9 HG3 1 1
8 1437 1 1 11 . N N -4.930 4.127 1.695 1.00 . A A . 10 TS9 N 1 1
8 1438 1 1 11 . OD2 O -8.091 2.614 2.337 1.00 . A A . 10 TS9 OD2 1 1
8 1439 1 1 11 . OG3 O -4.834 1.274 1.408 1.00 . A A . 10 TS9 OG3 1 1
8 1440 1 1 12 . C C -0.682 1.939 4.191 1.00 . A A . 11 BB9 C 1 1
8 1441 1 1 12 . CA C -2.025 2.468 4.329 1.00 . A A . 11 BB9 CA 1 1
8 1442 1 1 12 . CB C -2.515 2.989 5.568 1.00 . A A . 11 BB9 CB 1 1
8 1443 1 1 12 . HB H -1.961 3.042 6.493 1.00 . A A . 11 BB9 HB 1 1
8 1444 1 1 12 . N N -2.919 2.513 3.314 1.00 . A A . 11 BB9 N 1 1
8 1445 1 1 12 . O O 0.143 1.893 5.104 1.00 . A A . 11 BB9 O 1 1
8 1446 1 1 12 . SG S -4.102 3.506 5.341 1.00 . A A . 11 BB9 SG 1 1
8 1447 1 1 13 THR C C 1.459 1.665 1.389 1.00 . A A . 12 THR C 1 1
8 1448 1 1 13 THR CA C 0.887 0.946 2.609 1.00 . A A . 12 THR CA 1 1
8 1449 1 1 13 THR CB C 0.809 -0.576 2.365 1.00 . A A . 12 THR CB 1 1
8 1450 1 1 13 THR CG2 C 0.402 -1.315 3.628 1.00 . A A . 12 THR CG2 1 1
8 1451 1 1 13 THR H H -1.120 1.546 2.276 1.00 . A A . 12 THR H 1 1
8 1452 1 1 13 THR HA H 1.547 1.107 3.447 1.00 . A A . 12 THR HA 1 1
8 1453 1 1 13 THR HB H 1.776 -0.940 2.043 1.00 . A A . 12 THR HB 1 1
8 1454 1 1 13 THR HG21 H 0.360 -2.376 3.426 1.00 . A A . 12 THR HG21 1 1
8 1455 1 1 13 THR HG22 H -0.570 -0.971 3.949 1.00 . A A . 12 THR HG22 1 1
8 1456 1 1 13 THR HG23 H 1.127 -1.125 4.405 1.00 . A A . 12 THR HG23 1 1
8 1457 1 1 13 THR N N -0.419 1.499 2.961 1.00 . A A . 12 THR N 1 1
8 1458 1 1 13 THR OG1 O -0.224 -0.885 1.346 1.00 . A A . 12 THR OG1 1 1
8 1459 1 1 14 . C C 4.086 1.965 -1.041 1.00 . A A . 13 BB9 C 1 1
8 1460 1 1 14 . CA C 2.827 2.171 -0.245 1.00 . A A . 13 BB9 CA 1 1
8 1461 1 1 14 . CB C 1.823 3.163 -0.479 1.00 . A A . 13 BB9 CB 1 1
8 1462 1 1 14 . HB H 1.837 3.901 -1.267 1.00 . A A . 13 BB9 HB 1 1
8 1463 1 1 14 . N N 2.574 1.363 0.808 1.00 . A A . 13 BB9 N 1 1
8 1464 1 1 14 . SG S 0.614 2.986 0.682 1.00 . A A . 13 BB9 SG 1 1
8 1465 1 1 15 . C C 7.287 1.721 0.857 1.00 . A A . 14 MH6 C 1 1
8 1466 1 1 15 . CA C 6.274 1.492 -0.197 1.00 . A A . 14 MH6 CA 1 1
8 1467 1 1 15 . CB C 6.647 0.578 -1.286 1.00 . A A . 14 MH6 CB 1 1
8 1468 1 1 15 . HB2 H 6.751 -0.419 -0.890 1.00 . A A . 14 MH6 HB2 1 1
8 1469 1 1 15 . HB3 H 7.591 0.889 -1.710 1.00 . A A . 14 MH6 HB3 1 1
8 1470 1 1 15 . N N 5.161 2.123 -0.046 1.00 . A A . 14 MH6 N 1 1
8 1471 1 1 16 . C C 10.517 1.051 2.202 1.00 . A A . 15 BB9 C 1 1
8 1472 1 1 16 . CA C 9.177 1.536 1.941 1.00 . A A . 15 BB9 CA 1 1
8 1473 1 1 16 . CB C 8.513 2.464 2.805 1.00 . A A . 15 BB9 CB 1 1
8 1474 1 1 16 . HB H 8.923 2.889 3.710 1.00 . A A . 15 BB9 HB 1 1
8 1475 1 1 16 . N N 8.447 1.154 0.869 1.00 . A A . 15 BB9 N 1 1
8 1476 1 1 16 . O O 11.203 1.392 3.165 1.00 . A A . 15 BB9 O 1 1
8 1477 1 1 16 . SG S 6.983 2.784 2.173 1.00 . A A . 15 BB9 SG 1 1
8 1478 1 1 17 DHA C C 12.333 -1.451 0.130 1.00 . A A . 16 DHA C 1 1
8 1479 1 1 17 DHA CA C 12.233 -0.509 1.239 1.00 . A A . 16 DHA CA 1 1
8 1480 1 1 17 DHA CB C 13.231 -0.326 2.096 1.00 . A A . 16 DHA CB 1 1
8 1481 1 1 17 DHA H H 10.297 -0.022 0.558 1.00 . A A . 16 DHA H 1 1
8 1482 1 1 17 DHA HB1 H 13.126 0.377 2.907 1.00 . A A . 16 DHA HB1 1 1
8 1483 1 1 17 DHA HB2 H 14.150 -0.878 1.987 1.00 . A A . 16 DHA HB2 1 1
8 1484 1 1 17 DHA N N 10.929 0.180 1.278 1.00 . A A . 16 DHA N 1 1
8 1485 1 1 17 DHA O O 11.355 -1.552 -0.609 1.00 . A A . 16 DHA O 1 1
8 1486 1 1 18 NH2 HN1 H 13.491 -2.790 -0.804 1.00 . A A . 17 NH2 HN1 1 1
8 1487 1 1 18 NH2 HN2 H 14.198 -2.051 0.558 1.00 . A A . 17 NH2 HN2 1 1
8 1488 1 1 18 NH2 N N 13.444 -2.162 -0.053 1.00 . A A . 17 NH2 N 1 1
9 1489 1 1 1 QUA C10 C -3.073 -2.348 -2.294 1.00 . A A . 0 QUA C10 1 1
9 1490 1 1 1 QUA C11 C 0.180 -1.223 0.180 1.00 . A A . 0 QUA C11 1 1
9 1491 1 1 1 QUA C13 C -1.497 -2.745 -4.267 1.00 . A A . 0 QUA C13 1 1
9 1492 1 1 1 QUA C14 C -1.468 -4.261 -4.395 1.00 . A A . 0 QUA C14 1 1
9 1493 1 1 1 QUA C2 C -0.984 -1.616 -0.673 1.00 . A A . 0 QUA C2 1 1
9 1494 1 1 1 QUA C3 C -0.714 -1.974 -1.988 1.00 . A A . 0 QUA C3 1 1
9 1495 1 1 1 QUA C4 C -1.771 -2.347 -2.817 1.00 . A A . 0 QUA C4 1 1
9 1496 1 1 1 QUA C5 C -4.249 -2.729 -3.092 1.00 . A A . 0 QUA C5 1 1
9 1497 1 1 1 QUA C6 C -5.382 -3.034 -2.534 1.00 . A A . 0 QUA C6 1 1
9 1498 1 1 1 QUA C7 C -5.565 -3.019 -1.011 1.00 . A A . 0 QUA C7 1 1
9 1499 1 1 1 QUA C8 C -4.639 -1.961 -0.353 1.00 . A A . 0 QUA C8 1 1
9 1500 1 1 1 QUA C9 C -3.246 -1.975 -0.970 1.00 . A A . 0 QUA C9 1 1
9 1501 1 1 1 QUA H13 H -2.283 -2.366 -4.901 1.00 . A A . 0 QUA H13 1 1
9 1502 1 1 1 QUA H141 H -0.712 -4.663 -3.736 1.00 . A A . 0 QUA H141 1 1
9 1503 1 1 1 QUA H142 H -1.238 -4.533 -5.415 1.00 . A A . 0 QUA H142 1 1
9 1504 1 1 1 QUA H143 H -2.432 -4.663 -4.123 1.00 . A A . 0 QUA H143 1 1
9 1505 1 1 1 QUA H15 H 0.439 -2.873 -4.630 1.00 . A A . 0 QUA H15 1 1
9 1506 1 1 1 QUA H16 H -4.588 -0.056 -0.857 1.00 . A A . 0 QUA H16 1 1
9 1507 1 1 1 QUA HC3 H 0.300 -1.963 -2.361 1.00 . A A . 0 QUA HC3 1 1
9 1508 1 1 1 QUA HC5 H -4.174 -2.755 -4.168 1.00 . A A . 0 QUA HC5 1 1
9 1509 1 1 1 QUA HC6 H -6.219 -3.306 -3.159 1.00 . A A . 0 QUA HC6 1 1
9 1510 1 1 1 QUA HC71 H -6.591 -2.784 -0.772 1.00 . A A . 0 QUA HC71 1 1
9 1511 1 1 1 QUA HC8 H -4.565 -2.188 0.701 1.00 . A A . 0 QUA HC8 1 1
9 1512 1 1 1 QUA N1 N -2.234 -1.607 -0.139 1.00 . A A . 0 QUA N1 1 1
9 1513 1 1 1 QUA O12 O 1.336 -1.181 -0.236 1.00 . A A . 0 QUA O12 1 1
9 1514 1 1 1 QUA O15 O -0.248 -2.208 -4.721 1.00 . A A . 0 QUA O15 1 1
9 1515 1 1 1 QUA O16 O -5.233 -0.666 -0.491 1.00 . A A . 0 QUA O16 1 1
9 1516 1 1 2 ILE C C -4.470 -5.097 1.722 1.00 . A A . 1 ILE C 1 1
9 1517 1 1 2 ILE CA C -5.661 -4.632 0.889 1.00 . A A . 1 ILE CA 1 1
9 1518 1 1 2 ILE CB C -6.795 -5.671 0.994 1.00 . A A . 1 ILE CB 1 1
9 1519 1 1 2 ILE CD1 C -7.459 -8.037 0.299 1.00 . A A . 1 ILE CD1 1 1
9 1520 1 1 2 ILE CG1 C -6.487 -6.891 0.117 1.00 . A A . 1 ILE CG1 1 1
9 1521 1 1 2 ILE CG2 C -8.122 -5.039 0.595 1.00 . A A . 1 ILE CG2 1 1
9 1522 1 1 2 ILE H H -4.309 -4.581 -0.636 1.00 . A A . 1 ILE H 1 1
9 1523 1 1 2 ILE HA H -6.021 -3.695 1.292 1.00 . A A . 1 ILE HA 1 1
9 1524 1 1 2 ILE HB H -6.870 -5.986 2.025 1.00 . A A . 1 ILE HB 1 1
9 1525 1 1 2 ILE HD11 H -7.136 -8.880 -0.293 1.00 . A A . 1 ILE HD11 1 1
9 1526 1 1 2 ILE HD12 H -8.443 -7.730 -0.022 1.00 . A A . 1 ILE HD12 1 1
9 1527 1 1 2 ILE HD13 H -7.492 -8.319 1.341 1.00 . A A . 1 ILE HD13 1 1
9 1528 1 1 2 ILE HG12 H -6.517 -6.595 -0.921 1.00 . A A . 1 ILE HG12 1 1
9 1529 1 1 2 ILE HG13 H -5.497 -7.255 0.353 1.00 . A A . 1 ILE HG13 1 1
9 1530 1 1 2 ILE HG21 H -8.289 -4.151 1.186 1.00 . A A . 1 ILE HG21 1 1
9 1531 1 1 2 ILE HG22 H -8.924 -5.741 0.767 1.00 . A A . 1 ILE HG22 1 1
9 1532 1 1 2 ILE HG23 H -8.095 -4.774 -0.451 1.00 . A A . 1 ILE HG23 1 1
9 1533 1 1 2 ILE N N -5.267 -4.402 -0.532 1.00 . A A . 1 ILE N 1 1
9 1534 1 1 2 ILE O O -4.482 -5.002 2.949 1.00 . A A . 1 ILE O 1 1
9 1535 1 1 3 ALA C C -1.075 -6.183 0.728 1.00 . A A . 2 ALA C 1 1
9 1536 1 1 3 ALA CA C -2.235 -6.073 1.712 1.00 . A A . 2 ALA CA 1 1
9 1537 1 1 3 ALA CB C -2.494 -7.418 2.377 1.00 . A A . 2 ALA CB 1 1
9 1538 1 1 3 ALA H H -3.495 -5.649 0.066 1.00 . A A . 2 ALA H 1 1
9 1539 1 1 3 ALA HA H -1.977 -5.360 2.482 1.00 . A A . 2 ALA HA 1 1
9 1540 1 1 3 ALA HB1 H -1.599 -7.746 2.884 1.00 . A A . 2 ALA HB1 1 1
9 1541 1 1 3 ALA HB2 H -2.771 -8.143 1.626 1.00 . A A . 2 ALA HB2 1 1
9 1542 1 1 3 ALA HB3 H -3.296 -7.316 3.093 1.00 . A A . 2 ALA HB3 1 1
9 1543 1 1 3 ALA N N -3.441 -5.598 1.043 1.00 . A A . 2 ALA N 1 1
9 1544 1 1 3 ALA O O -1.080 -7.045 -0.149 1.00 . A A . 2 ALA O 1 1
9 1545 1 1 4 DHA C C 2.004 -4.100 0.489 1.00 . A A . 3 DHA C 1 1
9 1546 1 1 4 DHA CA C 1.115 -5.162 0.045 1.00 . A A . 3 DHA CA 1 1
9 1547 1 1 4 DHA CB C 1.403 -5.894 -1.022 1.00 . A A . 3 DHA CB 1 1
9 1548 1 1 4 DHA H H -0.171 -4.687 1.652 1.00 . A A . 3 DHA H 1 1
9 1549 1 1 4 DHA HB1 H 0.733 -6.674 -1.341 1.00 . A A . 3 DHA HB1 1 1
9 1550 1 1 4 DHA HB2 H 2.312 -5.706 -1.575 1.00 . A A . 3 DHA HB2 1 1
9 1551 1 1 4 DHA N N -0.085 -5.300 0.892 1.00 . A A . 3 DHA N 1 1
9 1552 1 1 4 DHA O O 1.666 -3.465 1.488 1.00 . A A . 3 DHA O 1 1
9 1553 1 1 5 ALA C C 4.194 -1.785 -0.997 1.00 . A A . 4 ALA C 1 1
9 1554 1 1 5 ALA CA C 4.016 -2.749 0.173 1.00 . A A . 4 ALA CA 1 1
9 1555 1 1 5 ALA CB C 5.365 -3.288 0.623 1.00 . A A . 4 ALA CB 1 1
9 1556 1 1 5 ALA H H 3.361 -4.422 -0.947 1.00 . A A . 4 ALA H 1 1
9 1557 1 1 5 ALA HA H 3.573 -2.215 1.001 1.00 . A A . 4 ALA HA 1 1
9 1558 1 1 5 ALA HB1 H 5.228 -3.945 1.469 1.00 . A A . 4 ALA HB1 1 1
9 1559 1 1 5 ALA HB2 H 6.006 -2.466 0.905 1.00 . A A . 4 ALA HB2 1 1
9 1560 1 1 5 ALA HB3 H 5.822 -3.838 -0.188 1.00 . A A . 4 ALA HB3 1 1
9 1561 1 1 5 ALA N N 3.125 -3.850 -0.187 1.00 . A A . 4 ALA N 1 1
9 1562 1 1 5 ALA O O 4.481 -2.208 -2.118 1.00 . A A . 4 ALA O 1 1
9 1563 1 1 6 SER C C 3.155 0.443 -2.830 1.00 . A A . 5 SER C 1 1
9 1564 1 1 6 SER CA C 4.179 0.563 -1.795 1.00 . A A . 5 SER CA 1 1
9 1565 1 1 6 SER CB C 5.621 0.540 -2.380 1.00 . A A . 5 SER CB 1 1
9 1566 1 1 6 SER H H 3.787 -0.223 0.187 1.00 . A A . 5 SER H 1 1
9 1567 1 1 6 SER HB2 H 5.771 -0.368 -2.944 1.00 . A A . 5 SER HB2 1 1
9 1568 1 1 6 SER HB3 H 5.762 1.393 -3.028 1.00 . A A . 5 SER HB3 1 1
9 1569 1 1 6 SER N N 4.020 -0.489 -0.727 1.00 . A A . 5 SER N 1 1
9 1570 1 1 7 . C C -0.117 1.079 -4.131 1.00 . A A . 6 BB9 C 1 1
9 1571 1 1 7 . CA C 1.251 0.646 -3.917 1.00 . A A . 6 BB9 CA 1 1
9 1572 1 1 7 . CB C 1.968 -0.124 -4.879 1.00 . A A . 6 BB9 CB 1 1
9 1573 1 1 7 . HB H 1.587 -0.456 -5.834 1.00 . A A . 6 BB9 HB 1 1
9 1574 1 1 7 . N N 1.954 0.933 -2.800 1.00 . A A . 6 BB9 N 1 1
9 1575 1 1 7 . O O -0.783 0.820 -5.135 1.00 . A A . 6 BB9 O 1 1
9 1576 1 1 7 . SG S 3.509 -0.428 -4.276 1.00 . A A . 6 BB9 SG 1 1
9 1577 1 1 8 THR C C -1.949 3.838 -2.794 1.00 . A A . 7 THR C 1 1
9 1578 1 1 8 THR CA C -1.946 2.347 -3.128 1.00 . A A . 7 THR CA 1 1
9 1579 1 1 8 THR CB C -2.856 1.598 -2.133 1.00 . A A . 7 THR CB 1 1
9 1580 1 1 8 THR CG2 C -2.266 1.617 -0.728 1.00 . A A . 7 THR CG2 1 1
9 1581 1 1 8 THR H H -0.010 1.983 -2.349 1.00 . A A . 7 THR H 1 1
9 1582 1 1 8 THR HA H -2.352 2.215 -4.121 1.00 . A A . 7 THR HA 1 1
9 1583 1 1 8 THR HB H -2.941 0.569 -2.454 1.00 . A A . 7 THR HB 1 1
9 1584 1 1 8 THR HG1 H -4.532 2.169 -3.002 1.00 . A A . 7 THR HG1 1 1
9 1585 1 1 8 THR HG21 H -2.309 2.620 -0.332 1.00 . A A . 7 THR HG21 1 1
9 1586 1 1 8 THR HG22 H -1.239 1.288 -0.766 1.00 . A A . 7 THR HG22 1 1
9 1587 1 1 8 THR HG23 H -2.834 0.955 -0.091 1.00 . A A . 7 THR HG23 1 1
9 1588 1 1 8 THR N N -0.589 1.807 -3.119 1.00 . A A . 7 THR N 1 1
9 1589 1 1 8 THR O O -0.935 4.390 -2.369 1.00 . A A . 7 THR O 1 1
9 1590 1 1 8 THR OG1 O -4.160 2.188 -2.116 1.00 . A A . 7 THR OG1 1 1
9 1591 1 1 9 DBU C C -3.831 6.322 -1.469 1.00 . A A . 8 DBU C 1 1
9 1592 1 1 9 DBU CA C -3.301 5.921 -2.795 1.00 . A A . 8 DBU CA 1 1
9 1593 1 1 9 DBU CB C -3.041 6.839 -3.720 1.00 . A A . 8 DBU CB 1 1
9 1594 1 1 9 DBU CG C -2.490 6.489 -5.111 1.00 . A A . 8 DBU CG 1 1
9 1595 1 1 9 DBU HG1 H -3.195 5.853 -5.627 1.00 . A A . 8 DBU HG1 1 1
9 1596 1 1 9 DBU HG2 H -1.548 5.971 -5.006 1.00 . A A . 8 DBU HG2 1 1
9 1597 1 1 9 DBU HG3 H -2.340 7.396 -5.678 1.00 . A A . 8 DBU HG3 1 1
9 1598 1 1 9 DBU N N -3.098 4.482 -2.987 1.00 . A A . 8 DBU N 1 1
9 1599 1 1 10 . C C -4.989 5.409 1.782 1.00 . A A . 9 BB9 C 1 1
9 1600 1 1 10 . CA C -4.586 6.108 0.576 1.00 . A A . 9 BB9 CA 1 1
9 1601 1 1 10 . CB C -4.649 7.534 0.462 1.00 . A A . 9 BB9 CB 1 1
9 1602 1 1 10 . HB H -4.988 8.214 1.230 1.00 . A A . 9 BB9 HB 1 1
9 1603 1 1 10 . N N -4.122 5.482 -0.531 1.00 . A A . 9 BB9 N 1 1
9 1604 1 1 10 . O O -5.411 5.961 2.799 1.00 . A A . 9 BB9 O 1 1
9 1605 1 1 10 . SG S -4.104 7.974 -1.071 1.00 . A A . 9 BB9 SG 1 1
9 1606 1 1 11 . C C -4.009 2.993 3.696 1.00 . A A . 10 TS9 C 1 1
9 1607 1 1 11 . CA C -5.219 3.199 2.781 1.00 . A A . 10 TS9 CA 1 1
9 1608 1 1 11 . CB C -5.764 1.834 2.233 1.00 . A A . 10 TS9 CB 1 1
9 1609 1 1 11 . CD1 C -7.597 1.019 0.558 1.00 . A A . 10 TS9 CD1 1 1
9 1610 1 1 11 . CG1 C -7.088 2.141 1.451 1.00 . A A . 10 TS9 CG1 1 1
9 1611 1 1 11 . CG2 C -6.023 0.871 3.350 1.00 . A A . 10 TS9 CG2 1 1
9 1612 1 1 11 . H H -4.515 3.704 0.848 1.00 . A A . 10 TS9 H 1 1
9 1613 1 1 11 . HA H -6.005 3.683 3.345 1.00 . A A . 10 TS9 HA 1 1
9 1614 1 1 11 . HD11 H -7.589 0.087 1.105 1.00 . A A . 10 TS9 HD11 1 1
9 1615 1 1 11 . HD12 H -6.960 0.933 -0.309 1.00 . A A . 10 TS9 HD12 1 1
9 1616 1 1 11 . HD13 H -8.606 1.241 0.243 1.00 . A A . 10 TS9 HD13 1 1
9 1617 1 1 11 . HD2 H -8.669 3.120 2.110 1.00 . A A . 10 TS9 HD2 1 1
9 1618 1 1 11 . HG1 H -6.941 3.015 0.837 1.00 . A A . 10 TS9 HG1 1 1
9 1619 1 1 11 . HG21 H -6.582 1.366 4.130 1.00 . A A . 10 TS9 HG21 1 1
9 1620 1 1 11 . HG22 H -5.083 0.518 3.748 1.00 . A A . 10 TS9 HG22 1 1
9 1621 1 1 11 . HG23 H -6.592 0.032 2.980 1.00 . A A . 10 TS9 HG23 1 1
9 1622 1 1 11 . HG3 H -4.234 0.685 1.818 1.00 . A A . 10 TS9 HG3 1 1
9 1623 1 1 11 . N N -4.860 4.089 1.681 1.00 . A A . 10 TS9 N 1 1
9 1624 1 1 11 . OD2 O -8.078 2.442 2.444 1.00 . A A . 10 TS9 OD2 1 1
9 1625 1 1 11 . OG3 O -4.815 1.281 1.339 1.00 . A A . 10 TS9 OG3 1 1
9 1626 1 1 12 . C C -0.660 1.894 4.231 1.00 . A A . 11 BB9 C 1 1
9 1627 1 1 12 . CA C -2.002 2.425 4.359 1.00 . A A . 11 BB9 CA 1 1
9 1628 1 1 12 . CB C -2.505 2.941 5.594 1.00 . A A . 11 BB9 CB 1 1
9 1629 1 1 12 . HB H -1.962 2.987 6.526 1.00 . A A . 11 BB9 HB 1 1
9 1630 1 1 12 . N N -2.880 2.479 3.333 1.00 . A A . 11 BB9 N 1 1
9 1631 1 1 12 . O O 0.160 1.843 5.150 1.00 . A A . 11 BB9 O 1 1
9 1632 1 1 12 . SG S -4.087 3.462 5.350 1.00 . A A . 11 BB9 SG 1 1
9 1633 1 1 13 THR C C 1.459 1.608 1.411 1.00 . A A . 12 THR C 1 1
9 1634 1 1 13 THR CA C 0.912 0.905 2.650 1.00 . A A . 12 THR CA 1 1
9 1635 1 1 13 THR CB C 0.838 -0.619 2.429 1.00 . A A . 12 THR CB 1 1
9 1636 1 1 13 THR CG2 C 0.440 -1.343 3.704 1.00 . A A . 12 THR CG2 1 1
9 1637 1 1 13 THR H H -1.093 1.500 2.318 1.00 . A A . 12 THR H 1 1
9 1638 1 1 13 THR HA H 1.581 1.086 3.478 1.00 . A A . 12 THR HA 1 1
9 1639 1 1 13 THR HB H 1.803 -0.986 2.103 1.00 . A A . 12 THR HB 1 1
9 1640 1 1 13 THR HG21 H -0.535 -1.004 4.021 1.00 . A A . 12 THR HG21 1 1
9 1641 1 1 13 THR HG22 H 1.163 -1.132 4.478 1.00 . A A . 12 THR HG22 1 1
9 1642 1 1 13 THR HG23 H 0.410 -2.406 3.520 1.00 . A A . 12 THR HG23 1 1
9 1643 1 1 13 THR N N -0.394 1.454 3.003 1.00 . A A . 12 THR N 1 1
9 1644 1 1 13 THR OG1 O -0.204 -0.938 1.422 1.00 . A A . 12 THR OG1 1 1
9 1645 1 1 14 . C C 4.068 1.935 -1.033 1.00 . A A . 13 BB9 C 1 1
9 1646 1 1 14 . CA C 2.806 2.115 -0.240 1.00 . A A . 13 BB9 CA 1 1
9 1647 1 1 14 . CB C 1.766 3.062 -0.500 1.00 . A A . 13 BB9 CB 1 1
9 1648 1 1 14 . HB H 1.752 3.777 -1.309 1.00 . A A . 13 BB9 HB 1 1
9 1649 1 1 14 . N N 2.584 1.330 0.837 1.00 . A A . 13 BB9 N 1 1
9 1650 1 1 14 . SG S 0.567 2.876 0.668 1.00 . A A . 13 BB9 SG 1 1
9 1651 1 1 15 . C C 7.266 1.763 0.875 1.00 . A A . 14 MH6 C 1 1
9 1652 1 1 15 . CA C 6.262 1.507 -0.179 1.00 . A A . 14 MH6 CA 1 1
9 1653 1 1 15 . CB C 6.654 0.593 -1.261 1.00 . A A . 14 MH6 CB 1 1
9 1654 1 1 15 . HB2 H 6.773 -0.398 -0.856 1.00 . A A . 14 MH6 HB2 1 1
9 1655 1 1 15 . HB3 H 7.596 0.917 -1.682 1.00 . A A . 14 MH6 HB3 1 1
9 1656 1 1 15 . N N 5.139 2.117 -0.037 1.00 . A A . 14 MH6 N 1 1
9 1657 1 1 16 . C C 10.516 1.192 2.220 1.00 . A A . 15 BB9 C 1 1
9 1658 1 1 16 . CA C 9.162 1.633 1.960 1.00 . A A . 15 BB9 CA 1 1
9 1659 1 1 16 . CB C 8.468 2.537 2.826 1.00 . A A . 15 BB9 CB 1 1
9 1660 1 1 16 . HB H 8.864 2.970 3.733 1.00 . A A . 15 BB9 HB 1 1
9 1661 1 1 16 . N N 8.443 1.233 0.885 1.00 . A A . 15 BB9 N 1 1
9 1662 1 1 16 . O O 11.186 1.547 3.188 1.00 . A A . 15 BB9 O 1 1
9 1663 1 1 16 . SG S 6.929 2.811 2.195 1.00 . A A . 15 BB9 SG 1 1
9 1664 1 1 17 DHA C C 12.420 -1.267 0.171 1.00 . A A . 16 DHA C 1 1
9 1665 1 1 17 DHA CA C 12.296 -0.291 1.248 1.00 . A A . 16 DHA CA 1 1
9 1666 1 1 17 DHA CB C 13.301 -0.032 2.078 1.00 . A A . 16 DHA CB 1 1
9 1667 1 1 17 DHA H H 10.333 0.107 0.577 1.00 . A A . 16 DHA H 1 1
9 1668 1 1 17 DHA HB1 H 13.178 0.694 2.865 1.00 . A A . 16 DHA HB1 1 1
9 1669 1 1 17 DHA HB2 H 14.241 -0.545 1.970 1.00 . A A . 16 DHA HB2 1 1
9 1670 1 1 17 DHA N N 10.962 0.340 1.292 1.00 . A A . 16 DHA N 1 1
9 1671 1 1 17 DHA O O 11.434 -1.441 -0.545 1.00 . A A . 16 DHA O 1 1
9 1672 1 1 18 NH2 HN1 H 13.623 -2.584 -0.739 1.00 . A A . 17 NH2 HN1 1 1
9 1673 1 1 18 NH2 HN2 H 14.319 -1.764 0.581 1.00 . A A . 17 NH2 HN2 1 1
9 1674 1 1 18 NH2 N N 13.560 -1.932 -0.010 1.00 . A A . 17 NH2 N 1 1
10 1675 1 1 1 QUA C10 C -3.054 -2.364 -2.378 1.00 . A A . 0 QUA C10 1 1
10 1676 1 1 1 QUA C11 C 0.182 -1.216 0.109 1.00 . A A . 0 QUA C11 1 1
10 1677 1 1 1 QUA C13 C -1.466 -2.806 -4.328 1.00 . A A . 0 QUA C13 1 1
10 1678 1 1 1 QUA C14 C -1.417 -4.325 -4.421 1.00 . A A . 0 QUA C14 1 1
10 1679 1 1 1 QUA C2 C -0.976 -1.616 -0.751 1.00 . A A . 0 QUA C2 1 1
10 1680 1 1 1 QUA C3 C -0.696 -1.999 -2.056 1.00 . A A . 0 QUA C3 1 1
10 1681 1 1 1 QUA C4 C -1.749 -2.380 -2.888 1.00 . A A . 0 QUA C4 1 1
10 1682 1 1 1 QUA C5 C -4.227 -2.749 -3.180 1.00 . A A . 0 QUA C5 1 1
10 1683 1 1 1 QUA C6 C -5.367 -3.035 -2.629 1.00 . A A . 0 QUA C6 1 1
10 1684 1 1 1 QUA C7 C -5.566 -2.992 -1.110 1.00 . A A . 0 QUA C7 1 1
10 1685 1 1 1 QUA C8 C -4.636 -1.931 -0.458 1.00 . A A . 0 QUA C8 1 1
10 1686 1 1 1 QUA C9 C -3.237 -1.967 -1.061 1.00 . A A . 0 QUA C9 1 1
10 1687 1 1 1 QUA H13 H -2.255 -2.453 -4.973 1.00 . A A . 0 QUA H13 1 1
10 1688 1 1 1 QUA H141 H -0.612 -4.697 -3.806 1.00 . A A . 0 QUA H141 1 1
10 1689 1 1 1 QUA H142 H -1.251 -4.618 -5.448 1.00 . A A . 0 QUA H142 1 1
10 1690 1 1 1 QUA H143 H -2.353 -4.736 -4.076 1.00 . A A . 0 QUA H143 1 1
10 1691 1 1 1 QUA H15 H -0.389 -1.648 -5.509 1.00 . A A . 0 QUA H15 1 1
10 1692 1 1 1 QUA H16 H -6.126 -0.725 -0.917 1.00 . A A . 0 QUA H16 1 1
10 1693 1 1 1 QUA HC3 H 0.320 -2.001 -2.420 1.00 . A A . 0 QUA HC3 1 1
10 1694 1 1 1 QUA HC5 H -4.140 -2.794 -4.254 1.00 . A A . 0 QUA HC5 1 1
10 1695 1 1 1 QUA HC6 H -6.199 -3.310 -3.259 1.00 . A A . 0 QUA HC6 1 1
10 1696 1 1 1 QUA HC71 H -6.591 -2.745 -0.884 1.00 . A A . 0 QUA HC71 1 1
10 1697 1 1 1 QUA HC8 H -4.573 -2.142 0.600 1.00 . A A . 0 QUA HC8 1 1
10 1698 1 1 1 QUA N1 N -2.231 -1.590 -0.227 1.00 . A A . 0 QUA N1 1 1
10 1699 1 1 1 QUA O12 O 1.343 -1.182 -0.298 1.00 . A A . 0 QUA O12 1 1
10 1700 1 1 1 QUA O15 O -0.223 -2.264 -4.792 1.00 . A A . 0 QUA O15 1 1
10 1701 1 1 1 QUA O16 O -5.215 -0.634 -0.625 1.00 . A A . 0 QUA O16 1 1
10 1702 1 1 2 ILE C C -4.521 -5.008 1.675 1.00 . A A . 1 ILE C 1 1
10 1703 1 1 2 ILE CA C -5.702 -4.577 0.809 1.00 . A A . 1 ILE CA 1 1
10 1704 1 1 2 ILE CB C -6.824 -5.633 0.913 1.00 . A A . 1 ILE CB 1 1
10 1705 1 1 2 ILE CD1 C -7.432 -8.030 0.273 1.00 . A A . 1 ILE CD1 1 1
10 1706 1 1 2 ILE CG1 C -6.469 -6.876 0.086 1.00 . A A . 1 ILE CG1 1 1
10 1707 1 1 2 ILE CG2 C -8.146 -5.037 0.452 1.00 . A A . 1 ILE CG2 1 1
10 1708 1 1 2 ILE H H -4.323 -4.553 -0.690 1.00 . A A . 1 ILE H 1 1
10 1709 1 1 2 ILE HA H -6.084 -3.638 1.185 1.00 . A A . 1 ILE HA 1 1
10 1710 1 1 2 ILE HB H -6.927 -5.915 1.950 1.00 . A A . 1 ILE HB 1 1
10 1711 1 1 2 ILE HD11 H -7.048 -8.904 -0.232 1.00 . A A . 1 ILE HD11 1 1
10 1712 1 1 2 ILE HD12 H -8.393 -7.768 -0.145 1.00 . A A . 1 ILE HD12 1 1
10 1713 1 1 2 ILE HD13 H -7.542 -8.242 1.326 1.00 . A A . 1 ILE HD13 1 1
10 1714 1 1 2 ILE HG12 H -6.467 -6.614 -0.961 1.00 . A A . 1 ILE HG12 1 1
10 1715 1 1 2 ILE HG13 H -5.483 -7.218 0.367 1.00 . A A . 1 ILE HG13 1 1
10 1716 1 1 2 ILE HG21 H -8.339 -4.124 0.996 1.00 . A A . 1 ILE HG21 1 1
10 1717 1 1 2 ILE HG22 H -8.944 -5.741 0.638 1.00 . A A . 1 ILE HG22 1 1
10 1718 1 1 2 ILE HG23 H -8.096 -4.823 -0.605 1.00 . A A . 1 ILE HG23 1 1
10 1719 1 1 2 ILE N N -5.282 -4.369 -0.607 1.00 . A A . 1 ILE N 1 1
10 1720 1 1 2 ILE O O -4.535 -4.833 2.893 1.00 . A A . 1 ILE O 1 1
10 1721 1 1 3 ALA C C -1.121 -6.135 0.759 1.00 . A A . 2 ALA C 1 1
10 1722 1 1 3 ALA CA C -2.293 -6.004 1.729 1.00 . A A . 2 ALA CA 1 1
10 1723 1 1 3 ALA CB C -2.539 -7.326 2.445 1.00 . A A . 2 ALA CB 1 1
10 1724 1 1 3 ALA H H -3.563 -5.701 0.062 1.00 . A A . 2 ALA H 1 1
10 1725 1 1 3 ALA HA H -2.051 -5.257 2.472 1.00 . A A . 2 ALA HA 1 1
10 1726 1 1 3 ALA HB1 H -2.779 -8.089 1.720 1.00 . A A . 2 ALA HB1 1 1
10 1727 1 1 3 ALA HB2 H -3.361 -7.213 3.136 1.00 . A A . 2 ALA HB2 1 1
10 1728 1 1 3 ALA HB3 H -1.650 -7.612 2.988 1.00 . A A . 2 ALA HB3 1 1
10 1729 1 1 3 ALA N N -3.501 -5.572 1.031 1.00 . A A . 2 ALA N 1 1
10 1730 1 1 3 ALA O O -1.129 -6.998 -0.117 1.00 . A A . 2 ALA O 1 1
10 1731 1 1 4 DHA C C 1.980 -4.082 0.537 1.00 . A A . 3 DHA C 1 1
10 1732 1 1 4 DHA CA C 1.094 -5.149 0.098 1.00 . A A . 3 DHA CA 1 1
10 1733 1 1 4 DHA CB C 1.393 -5.900 -0.951 1.00 . A A . 3 DHA CB 1 1
10 1734 1 1 4 DHA H H -0.201 -4.654 1.692 1.00 . A A . 3 DHA H 1 1
10 1735 1 1 4 DHA HB1 H 0.726 -6.685 -1.266 1.00 . A A . 3 DHA HB1 1 1
10 1736 1 1 4 DHA HB2 H 2.310 -5.724 -1.495 1.00 . A A . 3 DHA HB2 1 1
10 1737 1 1 4 DHA N N -0.118 -5.270 0.934 1.00 . A A . 3 DHA N 1 1
10 1738 1 1 4 DHA O O 1.630 -3.432 1.522 1.00 . A A . 3 DHA O 1 1
10 1739 1 1 5 ALA C C 4.184 -1.783 -0.954 1.00 . A A . 4 ALA C 1 1
10 1740 1 1 5 ALA CA C 3.994 -2.735 0.224 1.00 . A A . 4 ALA CA 1 1
10 1741 1 1 5 ALA CB C 5.338 -3.271 0.693 1.00 . A A . 4 ALA CB 1 1
10 1742 1 1 5 ALA H H 3.344 -4.416 -0.888 1.00 . A A . 4 ALA H 1 1
10 1743 1 1 5 ALA HA H 3.543 -2.193 1.042 1.00 . A A . 4 ALA HA 1 1
10 1744 1 1 5 ALA HB1 H 5.186 -3.956 1.513 1.00 . A A . 4 ALA HB1 1 1
10 1745 1 1 5 ALA HB2 H 5.959 -2.449 1.020 1.00 . A A . 4 ALA HB2 1 1
10 1746 1 1 5 ALA HB3 H 5.823 -3.786 -0.122 1.00 . A A . 4 ALA HB3 1 1
10 1747 1 1 5 ALA N N 3.105 -3.839 -0.135 1.00 . A A . 4 ALA N 1 1
10 1748 1 1 5 ALA O O 4.458 -2.217 -2.073 1.00 . A A . 4 ALA O 1 1
10 1749 1 1 6 SER C C 3.154 0.425 -2.792 1.00 . A A . 5 SER C 1 1
10 1750 1 1 6 SER CA C 4.189 0.556 -1.773 1.00 . A A . 5 SER CA 1 1
10 1751 1 1 6 SER CB C 5.622 0.517 -2.374 1.00 . A A . 5 SER CB 1 1
10 1752 1 1 6 SER H H 3.825 -0.203 0.225 1.00 . A A . 5 SER H 1 1
10 1753 1 1 6 SER HB2 H 5.761 -0.398 -2.928 1.00 . A A . 5 SER HB2 1 1
10 1754 1 1 6 SER HB3 H 5.762 1.361 -3.032 1.00 . A A . 5 SER HB3 1 1
10 1755 1 1 6 SER N N 4.037 -0.481 -0.690 1.00 . A A . 5 SER N 1 1
10 1756 1 1 7 . C C -0.134 1.037 -4.051 1.00 . A A . 6 BB9 C 1 1
10 1757 1 1 7 . CA C 1.236 0.612 -3.854 1.00 . A A . 6 BB9 CA 1 1
10 1758 1 1 7 . CB C 1.944 -0.161 -4.822 1.00 . A A . 6 BB9 CB 1 1
10 1759 1 1 7 . HB H 1.551 -0.501 -5.769 1.00 . A A . 6 BB9 HB 1 1
10 1760 1 1 7 . N N 1.953 0.909 -2.748 1.00 . A A . 6 BB9 N 1 1
10 1761 1 1 7 . O O -0.809 0.778 -5.047 1.00 . A A . 6 BB9 O 1 1
10 1762 1 1 7 . SG S 3.494 -0.454 -4.236 1.00 . A A . 6 BB9 SG 1 1
10 1763 1 1 8 THR C C -1.971 3.783 -2.762 1.00 . A A . 7 THR C 1 1
10 1764 1 1 8 THR CA C -1.963 2.278 -3.015 1.00 . A A . 7 THR CA 1 1
10 1765 1 1 8 THR CB C -2.829 1.575 -1.948 1.00 . A A . 7 THR CB 1 1
10 1766 1 1 8 THR CG2 C -2.184 1.658 -0.571 1.00 . A A . 7 THR CG2 1 1
10 1767 1 1 8 THR H H -0.012 1.932 -2.265 1.00 . A A . 7 THR H 1 1
10 1768 1 1 8 THR HA H -2.403 2.089 -3.983 1.00 . A A . 7 THR HA 1 1
10 1769 1 1 8 THR HB H -2.926 0.533 -2.219 1.00 . A A . 7 THR HB 1 1
10 1770 1 1 8 THR HG1 H -4.087 3.016 -1.465 1.00 . A A . 7 THR HG1 1 1
10 1771 1 1 8 THR HG21 H -2.169 2.685 -0.240 1.00 . A A . 7 THR HG21 1 1
10 1772 1 1 8 THR HG22 H -1.173 1.283 -0.624 1.00 . A A . 7 THR HG22 1 1
10 1773 1 1 8 THR HG23 H -2.752 1.063 0.129 1.00 . A A . 7 THR HG23 1 1
10 1774 1 1 8 THR N N -0.601 1.752 -3.029 1.00 . A A . 7 THR N 1 1
10 1775 1 1 8 THR O O -0.946 4.369 -2.412 1.00 . A A . 7 THR O 1 1
10 1776 1 1 8 THR OG1 O -4.135 2.164 -1.904 1.00 . A A . 7 THR OG1 1 1
10 1777 1 1 9 DBU C C -3.875 6.267 -1.469 1.00 . A A . 8 DBU C 1 1
10 1778 1 1 9 DBU CA C -3.360 5.841 -2.792 1.00 . A A . 8 DBU CA 1 1
10 1779 1 1 9 DBU CB C -3.133 6.736 -3.746 1.00 . A A . 8 DBU CB 1 1
10 1780 1 1 9 DBU CG C -2.599 6.358 -5.135 1.00 . A A . 8 DBU CG 1 1
10 1781 1 1 9 DBU HG1 H -3.270 5.648 -5.597 1.00 . A A . 8 DBU HG1 1 1
10 1782 1 1 9 DBU HG2 H -1.620 5.914 -5.038 1.00 . A A . 8 DBU HG2 1 1
10 1783 1 1 9 DBU HG3 H -2.533 7.243 -5.749 1.00 . A A . 8 DBU HG3 1 1
10 1784 1 1 9 DBU N N -3.134 4.401 -2.943 1.00 . A A . 8 DBU N 1 1
10 1785 1 1 10 . C C -4.996 5.410 1.806 1.00 . A A . 9 BB9 C 1 1
10 1786 1 1 10 . CA C -4.605 6.089 0.586 1.00 . A A . 9 BB9 CA 1 1
10 1787 1 1 10 . CB C -4.668 7.512 0.448 1.00 . A A . 9 BB9 CB 1 1
10 1788 1 1 10 . HB H -4.999 8.204 1.208 1.00 . A A . 9 BB9 HB 1 1
10 1789 1 1 10 . N N -4.155 5.443 -0.514 1.00 . A A . 9 BB9 N 1 1
10 1790 1 1 10 . O O -5.402 5.980 2.820 1.00 . A A . 9 BB9 O 1 1
10 1791 1 1 10 . SG S -4.141 7.925 -1.096 1.00 . A A . 9 BB9 SG 1 1
10 1792 1 1 11 . C C -4.026 2.977 3.732 1.00 . A A . 10 TS9 C 1 1
10 1793 1 1 11 . CA C -5.244 3.218 2.837 1.00 . A A . 10 TS9 CA 1 1
10 1794 1 1 11 . CB C -5.852 1.869 2.313 1.00 . A A . 10 TS9 CB 1 1
10 1795 1 1 11 . CD1 C -7.783 1.049 0.749 1.00 . A A . 10 TS9 CD1 1 1
10 1796 1 1 11 . CG1 C -7.072 2.232 1.396 1.00 . A A . 10 TS9 CG1 1 1
10 1797 1 1 11 . CG2 C -6.287 1.002 3.454 1.00 . A A . 10 TS9 CG2 1 1
10 1798 1 1 11 . H H -4.531 3.689 0.898 1.00 . A A . 10 TS9 H 1 1
10 1799 1 1 11 . HA H -6.000 3.735 3.410 1.00 . A A . 10 TS9 HA 1 1
10 1800 1 1 11 . HD11 H -8.511 1.412 0.040 1.00 . A A . 10 TS9 HD11 1 1
10 1801 1 1 11 . HD12 H -8.282 0.469 1.512 1.00 . A A . 10 TS9 HD12 1 1
10 1802 1 1 11 . HD13 H -7.062 0.429 0.240 1.00 . A A . 10 TS9 HD13 1 1
10 1803 1 1 11 . HD2 H -8.560 2.309 2.689 1.00 . A A . 10 TS9 HD2 1 1
10 1804 1 1 11 . HG1 H -6.741 2.893 0.609 1.00 . A A . 10 TS9 HG1 1 1
10 1805 1 1 11 . HG21 H -6.980 1.548 4.075 1.00 . A A . 10 TS9 HG21 1 1
10 1806 1 1 11 . HG22 H -5.426 0.715 4.040 1.00 . A A . 10 TS9 HG22 1 1
10 1807 1 1 11 . HG23 H -6.770 0.116 3.070 1.00 . A A . 10 TS9 HG23 1 1
10 1808 1 1 11 . HG3 H -4.363 1.826 1.041 1.00 . A A . 10 TS9 HG3 1 1
10 1809 1 1 11 . N N -4.876 4.088 1.725 1.00 . A A . 10 TS9 N 1 1
10 1810 1 1 11 . OD2 O -8.001 2.938 2.228 1.00 . A A . 10 TS9 OD2 1 1
10 1811 1 1 11 . OG3 O -4.878 1.190 1.541 1.00 . A A . 10 TS9 OG3 1 1
10 1812 1 1 12 . C C -0.671 1.852 4.220 1.00 . A A . 11 BB9 C 1 1
10 1813 1 1 12 . CA C -2.013 2.382 4.365 1.00 . A A . 11 BB9 CA 1 1
10 1814 1 1 12 . CB C -2.509 2.860 5.617 1.00 . A A . 11 BB9 CB 1 1
10 1815 1 1 12 . HB H -1.961 2.877 6.548 1.00 . A A . 11 BB9 HB 1 1
10 1816 1 1 12 . N N -2.900 2.469 3.345 1.00 . A A . 11 BB9 N 1 1
10 1817 1 1 12 . O O 0.145 1.772 5.138 1.00 . A A . 11 BB9 O 1 1
10 1818 1 1 12 . SG S -4.091 3.394 5.399 1.00 . A A . 11 BB9 SG 1 1
10 1819 1 1 13 THR C C 1.479 1.628 1.413 1.00 . A A . 12 THR C 1 1
10 1820 1 1 13 THR CA C 0.906 0.897 2.625 1.00 . A A . 12 THR CA 1 1
10 1821 1 1 13 THR CB C 0.824 -0.621 2.367 1.00 . A A . 12 THR CB 1 1
10 1822 1 1 13 THR CG2 C 0.413 -1.372 3.623 1.00 . A A . 12 THR CG2 1 1
10 1823 1 1 13 THR H H -1.093 1.524 2.291 1.00 . A A . 12 THR H 1 1
10 1824 1 1 13 THR HA H 1.565 1.051 3.466 1.00 . A A . 12 THR HA 1 1
10 1825 1 1 13 THR HB H 1.789 -0.986 2.041 1.00 . A A . 12 THR HB 1 1
10 1826 1 1 13 THR HG21 H 1.138 -1.194 4.404 1.00 . A A . 12 THR HG21 1 1
10 1827 1 1 13 THR HG22 H 0.366 -2.431 3.410 1.00 . A A . 12 THR HG22 1 1
10 1828 1 1 13 THR HG23 H -0.558 -1.028 3.948 1.00 . A A . 12 THR HG23 1 1
10 1829 1 1 13 THR N N -0.400 1.449 2.980 1.00 . A A . 12 THR N 1 1
10 1830 1 1 13 THR OG1 O -0.212 -0.914 1.345 1.00 . A A . 12 THR OG1 1 1
10 1831 1 1 14 . C C 4.093 1.942 -1.032 1.00 . A A . 13 BB9 C 1 1
10 1832 1 1 14 . CA C 2.842 2.144 -0.222 1.00 . A A . 13 BB9 CA 1 1
10 1833 1 1 14 . CB C 1.847 3.148 -0.435 1.00 . A A . 13 BB9 CB 1 1
10 1834 1 1 14 . HB H 1.863 3.899 -1.212 1.00 . A A . 13 BB9 HB 1 1
10 1835 1 1 14 . N N 2.588 1.324 0.821 1.00 . A A . 13 BB9 N 1 1
10 1836 1 1 14 . SG S 0.643 2.967 0.730 1.00 . A A . 13 BB9 SG 1 1
10 1837 1 1 15 . C C 7.314 1.787 0.836 1.00 . A A . 14 MH6 C 1 1
10 1838 1 1 15 . CA C 6.295 1.516 -0.199 1.00 . A A . 14 MH6 CA 1 1
10 1839 1 1 15 . CB C 6.666 0.576 -1.266 1.00 . A A . 14 MH6 CB 1 1
10 1840 1 1 15 . HB2 H 6.774 -0.410 -0.844 1.00 . A A . 14 MH6 HB2 1 1
10 1841 1 1 15 . HB3 H 7.608 0.878 -1.701 1.00 . A A . 14 MH6 HB3 1 1
10 1842 1 1 15 . N N 5.178 2.138 -0.054 1.00 . A A . 14 MH6 N 1 1
10 1843 1 1 16 . C C 10.564 1.212 2.170 1.00 . A A . 15 BB9 C 1 1
10 1844 1 1 16 . CA C 9.216 1.660 1.902 1.00 . A A . 15 BB9 CA 1 1
10 1845 1 1 16 . CB C 8.551 2.595 2.748 1.00 . A A . 15 BB9 CB 1 1
10 1846 1 1 16 . HB H 8.972 3.044 3.636 1.00 . A A . 15 BB9 HB 1 1
10 1847 1 1 16 . N N 8.484 1.239 0.848 1.00 . A A . 15 BB9 N 1 1
10 1848 1 1 16 . O O 11.239 1.595 3.124 1.00 . A A . 15 BB9 O 1 1
10 1849 1 1 16 . SG S 7.010 2.878 2.130 1.00 . A A . 15 BB9 SG 1 1
10 1850 1 1 17 DHA C C 12.484 -1.276 0.188 1.00 . A A . 16 DHA C 1 1
10 1851 1 1 17 DHA CA C 12.317 -0.323 1.270 1.00 . A A . 16 DHA CA 1 1
10 1852 1 1 17 DHA CB C 13.290 -0.106 2.141 1.00 . A A . 16 DHA CB 1 1
10 1853 1 1 17 DHA H H 10.381 0.099 0.548 1.00 . A A . 16 DHA H 1 1
10 1854 1 1 17 DHA HB1 H 13.157 0.602 2.938 1.00 . A A . 16 DHA HB1 1 1
10 1855 1 1 17 DHA HB2 H 14.218 -0.638 2.052 1.00 . A A . 16 DHA HB2 1 1
10 1856 1 1 17 DHA N N 10.999 0.331 1.271 1.00 . A A . 16 DHA N 1 1
10 1857 1 1 17 DHA O O 11.540 -1.431 -0.588 1.00 . A A . 16 DHA O 1 1
10 1858 1 1 18 NH2 HN1 H 13.741 -2.586 -0.650 1.00 . A A . 17 NH2 HN1 1 1
10 1859 1 1 18 NH2 HN2 H 14.341 -1.776 0.729 1.00 . A A . 17 NH2 HN2 1 1
10 1860 1 1 18 NH2 N N 13.627 -1.940 0.078 1.00 . A A . 17 NH2 N 1 1
11 1861 1 1 1 QUA C10 C -3.087 -2.447 -2.308 1.00 . A A . 0 QUA C10 1 1
11 1862 1 1 1 QUA C11 C 0.152 -1.205 0.130 1.00 . A A . 0 QUA C11 1 1
11 1863 1 1 1 QUA C13 C -1.509 -2.825 -4.286 1.00 . A A . 0 QUA C13 1 1
11 1864 1 1 1 QUA C14 C -1.409 -4.341 -4.389 1.00 . A A . 0 QUA C14 1 1
11 1865 1 1 1 QUA C2 C -1.007 -1.638 -0.710 1.00 . A A . 0 QUA C2 1 1
11 1866 1 1 1 QUA C3 C -0.736 -2.006 -2.021 1.00 . A A . 0 QUA C3 1 1
11 1867 1 1 1 QUA C4 C -1.788 -2.418 -2.839 1.00 . A A . 0 QUA C4 1 1
11 1868 1 1 1 QUA C5 C -4.256 -2.869 -3.094 1.00 . A A . 0 QUA C5 1 1
11 1869 1 1 1 QUA C6 C -5.382 -3.188 -2.529 1.00 . A A . 0 QUA C6 1 1
11 1870 1 1 1 QUA C7 C -5.569 -3.149 -1.007 1.00 . A A . 0 QUA C7 1 1
11 1871 1 1 1 QUA C8 C -4.651 -2.075 -0.358 1.00 . A A . 0 QUA C8 1 1
11 1872 1 1 1 QUA C9 C -3.261 -2.062 -0.987 1.00 . A A . 0 QUA C9 1 1
11 1873 1 1 1 QUA H13 H -2.318 -2.495 -4.918 1.00 . A A . 0 QUA H13 1 1
11 1874 1 1 1 QUA H141 H -2.345 -4.786 -4.084 1.00 . A A . 0 QUA H141 1 1
11 1875 1 1 1 QUA H142 H -0.616 -4.693 -3.747 1.00 . A A . 0 QUA H142 1 1
11 1876 1 1 1 QUA H143 H -1.194 -4.618 -5.412 1.00 . A A . 0 QUA H143 1 1
11 1877 1 1 1 QUA H15 H 0.256 -2.916 -5.164 1.00 . A A . 0 QUA H15 1 1
11 1878 1 1 1 QUA H16 H -6.221 -0.892 -0.515 1.00 . A A . 0 QUA H16 1 1
11 1879 1 1 1 QUA HC3 H 0.274 -1.974 -2.402 1.00 . A A . 0 QUA HC3 1 1
11 1880 1 1 1 QUA HC5 H -4.182 -2.916 -4.169 1.00 . A A . 0 QUA HC5 1 1
11 1881 1 1 1 QUA HC6 H -6.212 -3.490 -3.150 1.00 . A A . 0 QUA HC6 1 1
11 1882 1 1 1 QUA HC71 H -6.596 -2.914 -0.775 1.00 . A A . 0 QUA HC71 1 1
11 1883 1 1 1 QUA HC8 H -4.562 -2.301 0.695 1.00 . A A . 0 QUA HC8 1 1
11 1884 1 1 1 QUA N1 N -2.253 -1.656 -0.168 1.00 . A A . 0 QUA N1 1 1
11 1885 1 1 1 QUA O12 O 1.306 -1.141 -0.293 1.00 . A A . 0 QUA O12 1 1
11 1886 1 1 1 QUA O15 O -0.290 -2.239 -4.759 1.00 . A A . 0 QUA O15 1 1
11 1887 1 1 1 QUA O16 O -5.266 -0.790 -0.489 1.00 . A A . 0 QUA O16 1 1
11 1888 1 1 2 ILE C C -4.371 -5.062 1.753 1.00 . A A . 1 ILE C 1 1
11 1889 1 1 2 ILE CA C -5.612 -4.716 0.935 1.00 . A A . 1 ILE CA 1 1
11 1890 1 1 2 ILE CB C -6.671 -5.823 1.125 1.00 . A A . 1 ILE CB 1 1
11 1891 1 1 2 ILE CD1 C -7.090 -8.313 0.750 1.00 . A A . 1 ILE CD1 1 1
11 1892 1 1 2 ILE CG1 C -6.261 -7.100 0.379 1.00 . A A . 1 ILE CG1 1 1
11 1893 1 1 2 ILE CG2 C -8.029 -5.335 0.643 1.00 . A A . 1 ILE CG2 1 1
11 1894 1 1 2 ILE H H -4.318 -4.719 -0.640 1.00 . A A . 1 ILE H 1 1
11 1895 1 1 2 ILE HA H -6.025 -3.785 1.304 1.00 . A A . 1 ILE HA 1 1
11 1896 1 1 2 ILE HB H -6.748 -6.040 2.180 1.00 . A A . 1 ILE HB 1 1
11 1897 1 1 2 ILE HD11 H -7.067 -8.450 1.822 1.00 . A A . 1 ILE HD11 1 1
11 1898 1 1 2 ILE HD12 H -6.680 -9.189 0.268 1.00 . A A . 1 ILE HD12 1 1
11 1899 1 1 2 ILE HD13 H -8.109 -8.168 0.427 1.00 . A A . 1 ILE HD13 1 1
11 1900 1 1 2 ILE HG12 H -6.371 -6.939 -0.682 1.00 . A A . 1 ILE HG12 1 1
11 1901 1 1 2 ILE HG13 H -5.228 -7.326 0.600 1.00 . A A . 1 ILE HG13 1 1
11 1902 1 1 2 ILE HG21 H -7.998 -5.178 -0.425 1.00 . A A . 1 ILE HG21 1 1
11 1903 1 1 2 ILE HG22 H -8.273 -4.406 1.137 1.00 . A A . 1 ILE HG22 1 1
11 1904 1 1 2 ILE HG23 H -8.782 -6.075 0.876 1.00 . A A . 1 ILE HG23 1 1
11 1905 1 1 2 ILE N N -5.270 -4.526 -0.505 1.00 . A A . 1 ILE N 1 1
11 1906 1 1 2 ILE O O -4.274 -4.716 2.931 1.00 . A A . 1 ILE O 1 1
11 1907 1 1 3 ALA C C -1.038 -6.224 0.776 1.00 . A A . 2 ALA C 1 1
11 1908 1 1 3 ALA CA C -2.186 -6.149 1.777 1.00 . A A . 2 ALA CA 1 1
11 1909 1 1 3 ALA CB C -2.368 -7.487 2.478 1.00 . A A . 2 ALA CB 1 1
11 1910 1 1 3 ALA H H -3.565 -5.998 0.180 1.00 . A A . 2 ALA H 1 1
11 1911 1 1 3 ALA HA H -1.951 -5.405 2.524 1.00 . A A . 2 ALA HA 1 1
11 1912 1 1 3 ALA HB1 H -3.204 -7.426 3.159 1.00 . A A . 2 ALA HB1 1 1
11 1913 1 1 3 ALA HB2 H -1.472 -7.729 3.030 1.00 . A A . 2 ALA HB2 1 1
11 1914 1 1 3 ALA HB3 H -2.557 -8.256 1.743 1.00 . A A . 2 ALA HB3 1 1
11 1915 1 1 3 ALA N N -3.425 -5.750 1.118 1.00 . A A . 2 ALA N 1 1
11 1916 1 1 3 ALA O O -1.038 -7.077 -0.111 1.00 . A A . 2 ALA O 1 1
11 1917 1 1 4 DHA C C 1.995 -4.079 0.514 1.00 . A A . 3 DHA C 1 1
11 1918 1 1 4 DHA CA C 1.121 -5.155 0.074 1.00 . A A . 3 DHA CA 1 1
11 1919 1 1 4 DHA CB C 1.411 -5.873 -1.002 1.00 . A A . 3 DHA CB 1 1
11 1920 1 1 4 DHA H H -0.153 -4.716 1.699 1.00 . A A . 3 DHA H 1 1
11 1921 1 1 4 DHA HB1 H 0.753 -6.665 -1.318 1.00 . A A . 3 DHA HB1 1 1
11 1922 1 1 4 DHA HB2 H 2.308 -5.663 -1.565 1.00 . A A . 3 DHA HB2 1 1
11 1923 1 1 4 DHA N N -0.065 -5.322 0.934 1.00 . A A . 3 DHA N 1 1
11 1924 1 1 4 DHA O O 1.659 -3.457 1.522 1.00 . A A . 3 DHA O 1 1
11 1925 1 1 5 ALA C C 4.167 -1.745 -0.995 1.00 . A A . 4 ALA C 1 1
11 1926 1 1 5 ALA CA C 3.981 -2.698 0.182 1.00 . A A . 4 ALA CA 1 1
11 1927 1 1 5 ALA CB C 5.327 -3.227 0.651 1.00 . A A . 4 ALA CB 1 1
11 1928 1 1 5 ALA H H 3.329 -4.362 -0.949 1.00 . A A . 4 ALA H 1 1
11 1929 1 1 5 ALA HA H 3.527 -2.158 1.000 1.00 . A A . 4 ALA HA 1 1
11 1930 1 1 5 ALA HB1 H 5.947 -2.401 0.970 1.00 . A A . 4 ALA HB1 1 1
11 1931 1 1 5 ALA HB2 H 5.812 -3.748 -0.161 1.00 . A A . 4 ALA HB2 1 1
11 1932 1 1 5 ALA HB3 H 5.179 -3.906 1.477 1.00 . A A . 4 ALA HB3 1 1
11 1933 1 1 5 ALA N N 3.100 -3.805 -0.177 1.00 . A A . 4 ALA N 1 1
11 1934 1 1 5 ALA O O 4.431 -2.180 -2.116 1.00 . A A . 4 ALA O 1 1
11 1935 1 1 6 SER C C 3.143 0.469 -2.830 1.00 . A A . 5 SER C 1 1
11 1936 1 1 6 SER CA C 4.175 0.596 -1.807 1.00 . A A . 5 SER CA 1 1
11 1937 1 1 6 SER CB C 5.612 0.562 -2.401 1.00 . A A . 5 SER CB 1 1
11 1938 1 1 6 SER H H 3.819 -0.169 0.189 1.00 . A A . 5 SER H 1 1
11 1939 1 1 6 SER HB2 H 5.750 -0.346 -2.969 1.00 . A A . 5 SER HB2 1 1
11 1940 1 1 6 SER HB3 H 5.756 1.416 -3.047 1.00 . A A . 5 SER HB3 1 1
11 1941 1 1 6 SER N N 4.023 -0.445 -0.728 1.00 . A A . 5 SER N 1 1
11 1942 1 1 7 . C C -0.138 1.099 -4.093 1.00 . A A . 6 BB9 C 1 1
11 1943 1 1 7 . CA C 1.229 0.664 -3.896 1.00 . A A . 6 BB9 CA 1 1
11 1944 1 1 7 . CB C 1.934 -0.113 -4.861 1.00 . A A . 6 BB9 CB 1 1
11 1945 1 1 7 . HB H 1.542 -0.451 -5.809 1.00 . A A . 6 BB9 HB 1 1
11 1946 1 1 7 . N N 1.944 0.959 -2.789 1.00 . A A . 6 BB9 N 1 1
11 1947 1 1 7 . O O -0.821 0.830 -5.083 1.00 . A A . 6 BB9 O 1 1
11 1948 1 1 7 . SG S 3.482 -0.413 -4.273 1.00 . A A . 6 BB9 SG 1 1
11 1949 1 1 8 THR C C -1.890 3.896 -2.724 1.00 . A A . 7 THR C 1 1
11 1950 1 1 8 THR CA C -1.929 2.415 -3.089 1.00 . A A . 7 THR CA 1 1
11 1951 1 1 8 THR CB C -2.866 1.671 -2.116 1.00 . A A . 7 THR CB 1 1
11 1952 1 1 8 THR CG2 C -2.274 1.619 -0.715 1.00 . A A . 7 THR CG2 1 1
11 1953 1 1 8 THR H H 0.000 2.010 -2.319 1.00 . A A . 7 THR H 1 1
11 1954 1 1 8 THR HA H -2.331 2.317 -4.087 1.00 . A A . 7 THR HA 1 1
11 1955 1 1 8 THR HB H -2.996 0.658 -2.472 1.00 . A A . 7 THR HB 1 1
11 1956 1 1 8 THR HG1 H -4.097 3.084 -1.502 1.00 . A A . 7 THR HG1 1 1
11 1957 1 1 8 THR HG21 H -1.259 1.254 -0.764 1.00 . A A . 7 THR HG21 1 1
11 1958 1 1 8 THR HG22 H -2.864 0.955 -0.099 1.00 . A A . 7 THR HG22 1 1
11 1959 1 1 8 THR HG23 H -2.279 2.609 -0.283 1.00 . A A . 7 THR HG23 1 1
11 1960 1 1 8 THR N N -0.588 1.841 -3.085 1.00 . A A . 7 THR N 1 1
11 1961 1 1 8 THR O O -0.871 4.401 -2.249 1.00 . A A . 7 THR O 1 1
11 1962 1 1 8 THR OG1 O -4.145 2.315 -2.074 1.00 . A A . 7 THR OG1 1 1
11 1963 1 1 9 DBU C C -3.719 6.403 -1.399 1.00 . A A . 8 DBU C 1 1
11 1964 1 1 9 DBU CA C -3.157 6.026 -2.717 1.00 . A A . 8 DBU CA 1 1
11 1965 1 1 9 DBU CB C -2.829 6.962 -3.601 1.00 . A A . 8 DBU CB 1 1
11 1966 1 1 9 DBU CG C -2.242 6.635 -4.981 1.00 . A A . 8 DBU CG 1 1
11 1967 1 1 9 DBU HG1 H -1.317 6.090 -4.861 1.00 . A A . 8 DBU HG1 1 1
11 1968 1 1 9 DBU HG2 H -2.051 7.552 -5.517 1.00 . A A . 8 DBU HG2 1 1
11 1969 1 1 9 DBU HG3 H -2.945 6.034 -5.538 1.00 . A A . 8 DBU HG3 1 1
11 1970 1 1 9 DBU N N -3.001 4.588 -2.945 1.00 . A A . 8 DBU N 1 1
11 1971 1 1 10 . C C -5.004 5.425 1.781 1.00 . A A . 9 BB9 C 1 1
11 1972 1 1 10 . CA C -4.545 6.148 0.612 1.00 . A A . 9 BB9 CA 1 1
11 1973 1 1 10 . CB C -4.564 7.578 0.541 1.00 . A A . 9 BB9 CB 1 1
11 1974 1 1 10 . HB H -4.909 8.242 1.319 1.00 . A A . 9 BB9 HB 1 1
11 1975 1 1 10 . N N -4.064 5.543 -0.497 1.00 . A A . 9 BB9 N 1 1
11 1976 1 1 10 . O O -5.443 5.957 2.801 1.00 . A A . 9 BB9 O 1 1
11 1977 1 1 10 . SG S -3.958 8.048 -0.958 1.00 . A A . 9 BB9 SG 1 1
11 1978 1 1 11 . C C -4.063 2.990 3.647 1.00 . A A . 10 TS9 C 1 1
11 1979 1 1 11 . CA C -5.268 3.197 2.729 1.00 . A A . 10 TS9 CA 1 1
11 1980 1 1 11 . CB C -5.801 1.832 2.165 1.00 . A A . 10 TS9 CB 1 1
11 1981 1 1 11 . CD1 C -7.579 0.990 0.445 1.00 . A A . 10 TS9 CD1 1 1
11 1982 1 1 11 . CG1 C -7.080 2.139 1.313 1.00 . A A . 10 TS9 CG1 1 1
11 1983 1 1 11 . CG2 C -6.124 0.887 3.281 1.00 . A A . 10 TS9 CG2 1 1
11 1984 1 1 11 . H H -4.577 3.734 0.799 1.00 . A A . 10 TS9 H 1 1
11 1985 1 1 11 . HA H -6.059 3.670 3.294 1.00 . A A . 10 TS9 HA 1 1
11 1986 1 1 11 . HD11 H -6.933 0.881 -0.413 1.00 . A A . 10 TS9 HD11 1 1
11 1987 1 1 11 . HD12 H -8.584 1.200 0.113 1.00 . A A . 10 TS9 HD12 1 1
11 1988 1 1 11 . HD13 H -7.574 0.074 1.017 1.00 . A A . 10 TS9 HD13 1 1
11 1989 1 1 11 . HD2 H -8.398 3.405 2.061 1.00 . A A . 10 TS9 HD2 1 1
11 1990 1 1 11 . HG1 H -6.882 2.981 0.667 1.00 . A A . 10 TS9 HG1 1 1
11 1991 1 1 11 . HG21 H -6.648 0.030 2.889 1.00 . A A . 10 TS9 HG21 1 1
11 1992 1 1 11 . HG22 H -6.745 1.387 4.010 1.00 . A A . 10 TS9 HG22 1 1
11 1993 1 1 11 . HG23 H -5.209 0.560 3.754 1.00 . A A . 10 TS9 HG23 1 1
11 1994 1 1 11 . HG3 H -3.954 1.336 1.746 1.00 . A A . 10 TS9 HG3 1 1
11 1995 1 1 11 . N N -4.904 4.105 1.645 1.00 . A A . 10 TS9 N 1 1
11 1996 1 1 11 . OD2 O -8.105 2.509 2.245 1.00 . A A . 10 TS9 OD2 1 1
11 1997 1 1 11 . OG3 O -4.814 1.257 1.328 1.00 . A A . 10 TS9 OG3 1 1
11 1998 1 1 12 . C C -0.704 1.912 4.183 1.00 . A A . 11 BB9 C 1 1
11 1999 1 1 12 . CA C -2.052 2.429 4.311 1.00 . A A . 11 BB9 CA 1 1
11 2000 1 1 12 . CB C -2.567 2.923 5.549 1.00 . A A . 11 BB9 CB 1 1
11 2001 1 1 12 . HB H -2.030 2.962 6.486 1.00 . A A . 11 BB9 HB 1 1
11 2002 1 1 12 . N N -2.927 2.488 3.282 1.00 . A A . 11 BB9 N 1 1
11 2003 1 1 12 . O O 0.109 1.858 5.106 1.00 . A A . 11 BB9 O 1 1
11 2004 1 1 12 . SG S -4.153 3.435 5.305 1.00 . A A . 11 BB9 SG 1 1
11 2005 1 1 13 THR C C 1.450 1.656 1.383 1.00 . A A . 12 THR C 1 1
11 2006 1 1 13 THR CA C 0.882 0.940 2.607 1.00 . A A . 12 THR CA 1 1
11 2007 1 1 13 THR CB C 0.812 -0.584 2.375 1.00 . A A . 12 THR CB 1 1
11 2008 1 1 13 THR CG2 C 0.423 -1.316 3.648 1.00 . A A . 12 THR CG2 1 1
11 2009 1 1 13 THR H H -1.120 1.539 2.261 1.00 . A A . 12 THR H 1 1
11 2010 1 1 13 THR HA H 1.541 1.111 3.446 1.00 . A A . 12 THR HA 1 1
11 2011 1 1 13 THR HB H 1.777 -0.944 2.044 1.00 . A A . 12 THR HB 1 1
11 2012 1 1 13 THR HG21 H -0.557 -0.991 3.965 1.00 . A A . 12 THR HG21 1 1
11 2013 1 1 13 THR HG22 H 1.143 -1.099 4.423 1.00 . A A . 12 THR HG22 1 1
11 2014 1 1 13 THR HG23 H 0.406 -2.379 3.461 1.00 . A A . 12 THR HG23 1 1
11 2015 1 1 13 THR N N -0.427 1.486 2.952 1.00 . A A . 12 THR N 1 1
11 2016 1 1 13 THR OG1 O -0.232 -0.906 1.369 1.00 . A A . 12 THR OG1 1 1
11 2017 1 1 14 . C C 4.077 1.971 -1.051 1.00 . A A . 13 BB9 C 1 1
11 2018 1 1 14 . CA C 2.815 2.166 -0.255 1.00 . A A . 13 BB9 CA 1 1
11 2019 1 1 14 . CB C 1.799 3.146 -0.495 1.00 . A A . 13 BB9 CB 1 1
11 2020 1 1 14 . HB H 1.805 3.879 -1.288 1.00 . A A . 13 BB9 HB 1 1
11 2021 1 1 14 . N N 2.570 1.362 0.804 1.00 . A A . 13 BB9 N 1 1
11 2022 1 1 14 . SG S 0.592 2.962 0.665 1.00 . A A . 13 BB9 SG 1 1
11 2023 1 1 15 . C C 7.272 1.753 0.857 1.00 . A A . 14 MH6 C 1 1
11 2024 1 1 15 . CA C 6.267 1.518 -0.201 1.00 . A A . 14 MH6 CA 1 1
11 2025 1 1 15 . CB C 6.649 0.603 -1.287 1.00 . A A . 14 MH6 CB 1 1
11 2026 1 1 15 . HB2 H 6.762 -0.392 -0.887 1.00 . A A . 14 MH6 HB2 1 1
11 2027 1 1 15 . HB3 H 7.593 0.921 -1.711 1.00 . A A . 14 MH6 HB3 1 1
11 2028 1 1 15 . N N 5.150 2.139 -0.054 1.00 . A A . 14 MH6 N 1 1
11 2029 1 1 16 . C C 10.500 1.128 2.223 1.00 . A A . 15 BB9 C 1 1
11 2030 1 1 16 . CA C 9.158 1.587 1.948 1.00 . A A . 15 BB9 CA 1 1
11 2031 1 1 16 . CB C 8.483 2.498 2.813 1.00 . A A . 15 BB9 CB 1 1
11 2032 1 1 16 . HB H 8.890 2.917 3.719 1.00 . A A . 15 BB9 HB 1 1
11 2033 1 1 16 . N N 8.440 1.201 0.870 1.00 . A A . 15 BB9 N 1 1
11 2034 1 1 16 . O O 11.161 1.476 3.200 1.00 . A A . 15 BB9 O 1 1
11 2035 1 1 16 . SG S 6.951 2.805 2.179 1.00 . A A . 15 BB9 SG 1 1
11 2036 1 1 17 DHA C C 12.462 -1.259 0.159 1.00 . A A . 16 DHA C 1 1
11 2037 1 1 17 DHA CA C 12.266 -0.378 1.296 1.00 . A A . 16 DHA CA 1 1
11 2038 1 1 17 DHA CB C 13.213 -0.219 2.207 1.00 . A A . 16 DHA CB 1 1
11 2039 1 1 17 DHA H H 10.340 0.070 0.561 1.00 . A A . 16 DHA H 1 1
11 2040 1 1 17 DHA HB1 H 13.055 0.436 3.045 1.00 . A A . 16 DHA HB1 1 1
11 2041 1 1 17 DHA HB2 H 14.144 -0.745 2.112 1.00 . A A . 16 DHA HB2 1 1
11 2042 1 1 17 DHA N N 10.948 0.276 1.302 1.00 . A A . 16 DHA N 1 1
11 2043 1 1 17 DHA O O 11.540 -1.362 -0.650 1.00 . A A . 16 DHA O 1 1
11 2044 1 1 18 NH2 HN1 H 13.744 -2.509 -0.731 1.00 . A A . 17 NH2 HN1 1 1
11 2045 1 1 18 NH2 HN2 H 14.307 -1.791 0.713 1.00 . A A . 17 NH2 HN2 1 1
11 2046 1 1 18 NH2 N N 13.609 -1.913 0.035 1.00 . A A . 17 NH2 N 1 1
12 2047 1 1 1 QUA C10 C -3.073 -2.371 -2.364 1.00 . A A . 0 QUA C10 1 1
12 2048 1 1 1 QUA C11 C 0.169 -1.216 0.110 1.00 . A A . 0 QUA C11 1 1
12 2049 1 1 1 QUA C13 C -1.494 -2.807 -4.322 1.00 . A A . 0 QUA C13 1 1
12 2050 1 1 1 QUA C14 C -1.440 -4.326 -4.417 1.00 . A A . 0 QUA C14 1 1
12 2051 1 1 1 QUA C2 C -0.990 -1.617 -0.747 1.00 . A A . 0 QUA C2 1 1
12 2052 1 1 1 QUA C3 C -0.714 -1.997 -2.054 1.00 . A A . 0 QUA C3 1 1
12 2053 1 1 1 QUA C4 C -1.771 -2.383 -2.882 1.00 . A A . 0 QUA C4 1 1
12 2054 1 1 1 QUA C5 C -4.249 -2.762 -3.160 1.00 . A A . 0 QUA C5 1 1
12 2055 1 1 1 QUA C6 C -5.384 -3.055 -2.601 1.00 . A A . 0 QUA C6 1 1
12 2056 1 1 1 QUA C7 C -5.570 -3.018 -1.079 1.00 . A A . 0 QUA C7 1 1
12 2057 1 1 1 QUA C8 C -4.646 -1.948 -0.436 1.00 . A A . 0 QUA C8 1 1
12 2058 1 1 1 QUA C9 C -3.250 -1.976 -1.047 1.00 . A A . 0 QUA C9 1 1
12 2059 1 1 1 QUA H13 H -2.286 -2.455 -4.963 1.00 . A A . 0 QUA H13 1 1
12 2060 1 1 1 QUA H141 H -2.404 -4.738 -4.158 1.00 . A A . 0 QUA H141 1 1
12 2061 1 1 1 QUA H142 H -0.693 -4.703 -3.735 1.00 . A A . 0 QUA H142 1 1
12 2062 1 1 1 QUA H143 H -1.183 -4.615 -5.425 1.00 . A A . 0 QUA H143 1 1
12 2063 1 1 1 QUA H15 H 0.180 -2.896 -5.366 1.00 . A A . 0 QUA H15 1 1
12 2064 1 1 1 QUA H16 H -4.681 0.007 -0.180 1.00 . A A . 0 QUA H16 1 1
12 2065 1 1 1 QUA HC3 H 0.300 -1.995 -2.423 1.00 . A A . 0 QUA HC3 1 1
12 2066 1 1 1 QUA HC5 H -4.171 -2.803 -4.235 1.00 . A A . 0 QUA HC5 1 1
12 2067 1 1 1 QUA HC6 H -6.220 -3.334 -3.225 1.00 . A A . 0 QUA HC6 1 1
12 2068 1 1 1 QUA HC71 H -6.596 -2.782 -0.843 1.00 . A A . 0 QUA HC71 1 1
12 2069 1 1 1 QUA HC8 H -4.575 -2.154 0.621 1.00 . A A . 0 QUA HC8 1 1
12 2070 1 1 1 QUA N1 N -2.242 -1.598 -0.218 1.00 . A A . 0 QUA N1 1 1
12 2071 1 1 1 QUA O12 O 1.329 -1.177 -0.299 1.00 . A A . 0 QUA O12 1 1
12 2072 1 1 1 QUA O15 O -0.253 -2.262 -4.790 1.00 . A A . 0 QUA O15 1 1
12 2073 1 1 1 QUA O16 O -5.234 -0.654 -0.606 1.00 . A A . 0 QUA O16 1 1
12 2074 1 1 2 ILE C C -4.427 -4.971 1.694 1.00 . A A . 1 ILE C 1 1
12 2075 1 1 2 ILE CA C -5.644 -4.603 0.848 1.00 . A A . 1 ILE CA 1 1
12 2076 1 1 2 ILE CB C -6.711 -5.710 0.991 1.00 . A A . 1 ILE CB 1 1
12 2077 1 1 2 ILE CD1 C -7.226 -8.123 0.332 1.00 . A A . 1 ILE CD1 1 1
12 2078 1 1 2 ILE CG1 C -6.375 -6.896 0.078 1.00 . A A . 1 ILE CG1 1 1
12 2079 1 1 2 ILE CG2 C -8.090 -5.152 0.666 1.00 . A A . 1 ILE CG2 1 1
12 2080 1 1 2 ILE H H -4.310 -4.575 -0.692 1.00 . A A . 1 ILE H 1 1
12 2081 1 1 2 ILE HA H -6.062 -3.678 1.223 1.00 . A A . 1 ILE HA 1 1
12 2082 1 1 2 ILE HB H -6.718 -6.043 2.018 1.00 . A A . 1 ILE HB 1 1
12 2083 1 1 2 ILE HD11 H -7.152 -8.403 1.373 1.00 . A A . 1 ILE HD11 1 1
12 2084 1 1 2 ILE HD12 H -6.875 -8.937 -0.285 1.00 . A A . 1 ILE HD12 1 1
12 2085 1 1 2 ILE HD13 H -8.256 -7.905 0.090 1.00 . A A . 1 ILE HD13 1 1
12 2086 1 1 2 ILE HG12 H -6.521 -6.601 -0.950 1.00 . A A . 1 ILE HG12 1 1
12 2087 1 1 2 ILE HG13 H -5.341 -7.171 0.224 1.00 . A A . 1 ILE HG13 1 1
12 2088 1 1 2 ILE HG21 H -8.132 -4.881 -0.378 1.00 . A A . 1 ILE HG21 1 1
12 2089 1 1 2 ILE HG22 H -8.275 -4.278 1.272 1.00 . A A . 1 ILE HG22 1 1
12 2090 1 1 2 ILE HG23 H -8.841 -5.900 0.875 1.00 . A A . 1 ILE HG23 1 1
12 2091 1 1 2 ILE N N -5.267 -4.394 -0.581 1.00 . A A . 1 ILE N 1 1
12 2092 1 1 2 ILE O O -4.353 -4.629 2.874 1.00 . A A . 1 ILE O 1 1
12 2093 1 1 3 ALA C C -1.086 -6.167 0.770 1.00 . A A . 2 ALA C 1 1
12 2094 1 1 3 ALA CA C -2.241 -6.053 1.760 1.00 . A A . 2 ALA CA 1 1
12 2095 1 1 3 ALA CB C -2.433 -7.364 2.507 1.00 . A A . 2 ALA CB 1 1
12 2096 1 1 3 ALA H H -3.607 -5.936 0.145 1.00 . A A . 2 ALA H 1 1
12 2097 1 1 3 ALA HA H -2.007 -5.284 2.482 1.00 . A A . 2 ALA HA 1 1
12 2098 1 1 3 ALA HB1 H -2.633 -8.155 1.800 1.00 . A A . 2 ALA HB1 1 1
12 2099 1 1 3 ALA HB2 H -3.264 -7.271 3.190 1.00 . A A . 2 ALA HB2 1 1
12 2100 1 1 3 ALA HB3 H -1.535 -7.595 3.061 1.00 . A A . 2 ALA HB3 1 1
12 2101 1 1 3 ALA N N -3.476 -5.670 1.079 1.00 . A A . 2 ALA N 1 1
12 2102 1 1 3 ALA O O -1.100 -7.027 -0.109 1.00 . A A . 2 ALA O 1 1
12 2103 1 1 4 DHA C C 1.998 -4.095 0.519 1.00 . A A . 3 DHA C 1 1
12 2104 1 1 4 DHA CA C 1.106 -5.156 0.079 1.00 . A A . 3 DHA CA 1 1
12 2105 1 1 4 DHA CB C 1.391 -5.892 -0.985 1.00 . A A . 3 DHA CB 1 1
12 2106 1 1 4 DHA H H -0.170 -4.679 1.693 1.00 . A A . 3 DHA H 1 1
12 2107 1 1 4 DHA HB1 H 0.719 -6.675 -1.301 1.00 . A A . 3 DHA HB1 1 1
12 2108 1 1 4 DHA HB2 H 2.297 -5.708 -1.541 1.00 . A A . 3 DHA HB2 1 1
12 2109 1 1 4 DHA N N -0.091 -5.291 0.932 1.00 . A A . 3 DHA N 1 1
12 2110 1 1 4 DHA O O 1.665 -3.461 1.521 1.00 . A A . 3 DHA O 1 1
12 2111 1 1 5 ALA C C 4.202 -1.787 -0.976 1.00 . A A . 4 ALA C 1 1
12 2112 1 1 5 ALA CA C 4.007 -2.746 0.196 1.00 . A A . 4 ALA CA 1 1
12 2113 1 1 5 ALA CB C 5.348 -3.296 0.660 1.00 . A A . 4 ALA CB 1 1
12 2114 1 1 5 ALA H H 3.338 -4.407 -0.934 1.00 . A A . 4 ALA H 1 1
12 2115 1 1 5 ALA HA H 3.562 -2.206 1.020 1.00 . A A . 4 ALA HA 1 1
12 2116 1 1 5 ALA HB1 H 5.979 -2.480 0.982 1.00 . A A . 4 ALA HB1 1 1
12 2117 1 1 5 ALA HB2 H 5.825 -3.818 -0.156 1.00 . A A . 4 ALA HB2 1 1
12 2118 1 1 5 ALA HB3 H 5.192 -3.978 1.483 1.00 . A A . 4 ALA HB3 1 1
12 2119 1 1 5 ALA N N 3.112 -3.843 -0.166 1.00 . A A . 4 ALA N 1 1
12 2120 1 1 5 ALA O O 4.489 -2.214 -2.094 1.00 . A A . 4 ALA O 1 1
12 2121 1 1 6 SER C C 3.155 0.433 -2.805 1.00 . A A . 5 SER C 1 1
12 2122 1 1 6 SER CA C 4.189 0.560 -1.783 1.00 . A A . 5 SER CA 1 1
12 2123 1 1 6 SER CB C 5.624 0.534 -2.381 1.00 . A A . 5 SER CB 1 1
12 2124 1 1 6 SER H H 3.825 -0.216 0.208 1.00 . A A . 5 SER H 1 1
12 2125 1 1 6 SER HB2 H 5.770 -0.375 -2.944 1.00 . A A . 5 SER HB2 1 1
12 2126 1 1 6 SER HB3 H 5.761 1.385 -3.032 1.00 . A A . 5 SER HB3 1 1
12 2127 1 1 6 SER N N 4.041 -0.488 -0.708 1.00 . A A . 5 SER N 1 1
12 2128 1 1 7 . C C -0.133 1.049 -4.066 1.00 . A A . 6 BB9 C 1 1
12 2129 1 1 7 . CA C 1.238 0.624 -3.869 1.00 . A A . 6 BB9 CA 1 1
12 2130 1 1 7 . CB C 1.948 -0.140 -4.841 1.00 . A A . 6 BB9 CB 1 1
12 2131 1 1 7 . HB H 1.558 -0.474 -5.790 1.00 . A A . 6 BB9 HB 1 1
12 2132 1 1 7 . N N 1.953 0.915 -2.760 1.00 . A A . 6 BB9 N 1 1
12 2133 1 1 7 . O O -0.811 0.790 -5.062 1.00 . A A . 6 BB9 O 1 1
12 2134 1 1 7 . SG S 3.499 -0.435 -4.256 1.00 . A A . 6 BB9 SG 1 1
12 2135 1 1 8 THR C C -1.939 3.805 -2.719 1.00 . A A . 7 THR C 1 1
12 2136 1 1 8 THR CA C -1.951 2.314 -3.038 1.00 . A A . 7 THR CA 1 1
12 2137 1 1 8 THR CB C -2.856 1.580 -2.025 1.00 . A A . 7 THR CB 1 1
12 2138 1 1 8 THR CG2 C -2.250 1.604 -0.627 1.00 . A A . 7 THR CG2 1 1
12 2139 1 1 8 THR H H -0.012 1.936 -2.276 1.00 . A A . 7 THR H 1 1
12 2140 1 1 8 THR HA H -2.372 2.175 -4.026 1.00 . A A . 7 THR HA 1 1
12 2141 1 1 8 THR HB H -2.957 0.551 -2.337 1.00 . A A . 7 THR HB 1 1
12 2142 1 1 8 THR HG1 H -4.819 1.529 -2.210 1.00 . A A . 7 THR HG1 1 1
12 2143 1 1 8 THR HG21 H -2.823 0.962 0.024 1.00 . A A . 7 THR HG21 1 1
12 2144 1 1 8 THR HG22 H -2.267 2.613 -0.242 1.00 . A A . 7 THR HG22 1 1
12 2145 1 1 8 THR HG23 H -1.230 1.253 -0.671 1.00 . A A . 7 THR HG23 1 1
12 2146 1 1 8 THR N N -0.597 1.768 -3.044 1.00 . A A . 7 THR N 1 1
12 2147 1 1 8 THR O O -0.923 4.347 -2.283 1.00 . A A . 7 THR O 1 1
12 2148 1 1 8 THR OG1 O -4.153 2.186 -1.994 1.00 . A A . 7 THR OG1 1 1
12 2149 1 1 9 DBU C C -3.823 6.313 -1.447 1.00 . A A . 8 DBU C 1 1
12 2150 1 1 9 DBU CA C -3.258 5.905 -2.755 1.00 . A A . 8 DBU CA 1 1
12 2151 1 1 9 DBU CB C -2.956 6.820 -3.669 1.00 . A A . 8 DBU CB 1 1
12 2152 1 1 9 DBU CG C -2.368 6.464 -5.043 1.00 . A A . 8 DBU CG 1 1
12 2153 1 1 9 DBU HG1 H -2.206 7.369 -5.609 1.00 . A A . 8 DBU HG1 1 1
12 2154 1 1 9 DBU HG2 H -3.054 5.824 -5.574 1.00 . A A . 8 DBU HG2 1 1
12 2155 1 1 9 DBU HG3 H -1.427 5.951 -4.909 1.00 . A A . 8 DBU HG3 1 1
12 2156 1 1 9 DBU N N -3.071 4.464 -2.940 1.00 . A A . 8 DBU N 1 1
12 2157 1 1 10 . C C -5.044 5.424 1.786 1.00 . A A . 9 BB9 C 1 1
12 2158 1 1 10 . CA C -4.622 6.112 0.582 1.00 . A A . 9 BB9 CA 1 1
12 2159 1 1 10 . CB C -4.700 7.535 0.450 1.00 . A A . 9 BB9 CB 1 1
12 2160 1 1 10 . HB H -5.066 8.219 1.202 1.00 . A A . 9 BB9 HB 1 1
12 2161 1 1 10 . N N -4.126 5.478 -0.506 1.00 . A A . 9 BB9 N 1 1
12 2162 1 1 10 . O O -5.502 5.984 2.783 1.00 . A A . 9 BB9 O 1 1
12 2163 1 1 10 . SG S -4.125 7.965 -1.073 1.00 . A A . 9 BB9 SG 1 1
12 2164 1 1 11 . C C -4.008 3.019 3.723 1.00 . A A . 10 TS9 C 1 1
12 2165 1 1 11 . CA C -5.234 3.233 2.832 1.00 . A A . 10 TS9 CA 1 1
12 2166 1 1 11 . CB C -5.819 1.870 2.319 1.00 . A A . 10 TS9 CB 1 1
12 2167 1 1 11 . CD1 C -7.770 1.007 0.803 1.00 . A A . 10 TS9 CD1 1 1
12 2168 1 1 11 . CG1 C -7.059 2.206 1.419 1.00 . A A . 10 TS9 CG1 1 1
12 2169 1 1 11 . CG2 C -6.219 0.996 3.469 1.00 . A A . 10 TS9 CG2 1 1
12 2170 1 1 11 . H H -4.527 3.710 0.891 1.00 . A A . 10 TS9 H 1 1
12 2171 1 1 11 . HA H -5.995 3.739 3.407 1.00 . A A . 10 TS9 HA 1 1
12 2172 1 1 11 . HD11 H -7.058 0.402 0.265 1.00 . A A . 10 TS9 HD11 1 1
12 2173 1 1 11 . HD12 H -8.535 1.353 0.123 1.00 . A A . 10 TS9 HD12 1 1
12 2174 1 1 11 . HD13 H -8.224 0.417 1.585 1.00 . A A . 10 TS9 HD13 1 1
12 2175 1 1 11 . HD2 H -8.833 2.475 2.239 1.00 . A A . 10 TS9 HD2 1 1
12 2176 1 1 11 . HG1 H -6.749 2.857 0.616 1.00 . A A . 10 TS9 HG1 1 1
12 2177 1 1 11 . HG21 H -6.683 0.095 3.095 1.00 . A A . 10 TS9 HG21 1 1
12 2178 1 1 11 . HG22 H -6.920 1.525 4.098 1.00 . A A . 10 TS9 HG22 1 1
12 2179 1 1 11 . HG23 H -5.345 0.733 4.046 1.00 . A A . 10 TS9 HG23 1 1
12 2180 1 1 11 . HG3 H -4.810 1.604 0.662 1.00 . A A . 10 TS9 HG3 1 1
12 2181 1 1 11 . N N -4.885 4.105 1.714 1.00 . A A . 10 TS9 N 1 1
12 2182 1 1 11 . OD2 O -7.980 2.916 2.256 1.00 . A A . 10 TS9 OD2 1 1
12 2183 1 1 11 . OG3 O -4.842 1.209 1.537 1.00 . A A . 10 TS9 OG3 1 1
12 2184 1 1 12 . C C -0.651 1.899 4.215 1.00 . A A . 11 BB9 C 1 1
12 2185 1 1 12 . CA C -1.990 2.438 4.356 1.00 . A A . 11 BB9 CA 1 1
12 2186 1 1 12 . CB C -2.474 2.959 5.598 1.00 . A A . 11 BB9 CB 1 1
12 2187 1 1 12 . HB H -1.919 3.004 6.522 1.00 . A A . 11 BB9 HB 1 1
12 2188 1 1 12 . N N -2.886 2.496 3.342 1.00 . A A . 11 BB9 N 1 1
12 2189 1 1 12 . O O 0.178 1.851 5.125 1.00 . A A . 11 BB9 O 1 1
12 2190 1 1 12 . SG S -4.056 3.489 5.376 1.00 . A A . 11 BB9 SG 1 1
12 2191 1 1 13 THR C C 1.468 1.610 1.409 1.00 . A A . 12 THR C 1 1
12 2192 1 1 13 THR CA C 0.902 0.887 2.628 1.00 . A A . 12 THR CA 1 1
12 2193 1 1 13 THR CB C 0.809 -0.632 2.372 1.00 . A A . 12 THR CB 1 1
12 2194 1 1 13 THR CG2 C 0.387 -1.379 3.627 1.00 . A A . 12 THR CG2 1 1
12 2195 1 1 13 THR H H -1.103 1.497 2.307 1.00 . A A . 12 THR H 1 1
12 2196 1 1 13 THR HA H 1.568 1.038 3.463 1.00 . A A . 12 THR HA 1 1
12 2197 1 1 13 THR HB H 1.772 -1.005 2.050 1.00 . A A . 12 THR HB 1 1
12 2198 1 1 13 THR HG21 H -0.577 -1.019 3.953 1.00 . A A . 12 THR HG21 1 1
12 2199 1 1 13 THR HG22 H 1.116 -1.213 4.406 1.00 . A A . 12 THR HG22 1 1
12 2200 1 1 13 THR HG23 H 0.324 -2.436 3.413 1.00 . A A . 12 THR HG23 1 1
12 2201 1 1 13 THR N N -0.399 1.450 2.988 1.00 . A A . 12 THR N 1 1
12 2202 1 1 13 THR OG1 O -0.225 -0.918 1.347 1.00 . A A . 12 THR OG1 1 1
12 2203 1 1 14 . C C 4.085 1.937 -1.029 1.00 . A A . 13 BB9 C 1 1
12 2204 1 1 14 . CA C 2.829 2.128 -0.227 1.00 . A A . 13 BB9 CA 1 1
12 2205 1 1 14 . CB C 1.817 3.113 -0.456 1.00 . A A . 13 BB9 CB 1 1
12 2206 1 1 14 . HB H 1.823 3.852 -1.243 1.00 . A A . 13 BB9 HB 1 1
12 2207 1 1 14 . N N 2.585 1.318 0.826 1.00 . A A . 13 BB9 N 1 1
12 2208 1 1 14 . SG S 0.613 2.925 0.707 1.00 . A A . 13 BB9 SG 1 1
12 2209 1 1 15 . C C 7.294 1.771 0.856 1.00 . A A . 14 MH6 C 1 1
12 2210 1 1 15 . CA C 6.284 1.511 -0.191 1.00 . A A . 14 MH6 CA 1 1
12 2211 1 1 15 . CB C 6.668 0.590 -1.270 1.00 . A A . 14 MH6 CB 1 1
12 2212 1 1 15 . HB2 H 6.785 -0.401 -0.861 1.00 . A A . 14 MH6 HB2 1 1
12 2213 1 1 15 . HB3 H 7.607 0.909 -1.701 1.00 . A A . 14 MH6 HB3 1 1
12 2214 1 1 15 . N N 5.162 2.123 -0.043 1.00 . A A . 14 MH6 N 1 1
12 2215 1 1 16 . C C 10.547 1.206 2.195 1.00 . A A . 15 BB9 C 1 1
12 2216 1 1 16 . CA C 9.192 1.647 1.934 1.00 . A A . 15 BB9 CA 1 1
12 2217 1 1 16 . CB C 8.502 2.558 2.797 1.00 . A A . 15 BB9 CB 1 1
12 2218 1 1 16 . HB H 8.901 2.997 3.699 1.00 . A A . 15 BB9 HB 1 1
12 2219 1 1 16 . N N 8.471 1.239 0.867 1.00 . A A . 15 BB9 N 1 1
12 2220 1 1 16 . O O 11.217 1.563 3.163 1.00 . A A . 15 BB9 O 1 1
12 2221 1 1 16 . SG S 6.962 2.828 2.169 1.00 . A A . 15 BB9 SG 1 1
12 2222 1 1 17 DHA C C 12.536 -1.067 0.015 1.00 . A A . 16 DHA C 1 1
12 2223 1 1 17 DHA CA C 12.320 -0.289 1.231 1.00 . A A . 16 DHA CA 1 1
12 2224 1 1 17 DHA CB C 13.244 -0.205 2.182 1.00 . A A . 16 DHA CB 1 1
12 2225 1 1 17 DHA H H 10.388 0.174 0.516 1.00 . A A . 16 DHA H 1 1
12 2226 1 1 17 DHA HB1 H 13.055 0.379 3.067 1.00 . A A . 16 DHA HB1 1 1
12 2227 1 1 17 DHA HB2 H 14.184 -0.718 2.072 1.00 . A A . 16 DHA HB2 1 1
12 2228 1 1 17 DHA N N 10.998 0.366 1.258 1.00 . A A . 16 DHA N 1 1
12 2229 1 1 17 DHA O O 11.623 -1.083 -0.810 1.00 . A A . 16 DHA O 1 1
12 2230 1 1 18 NH2 HN1 H 13.806 -2.240 -0.994 1.00 . A A . 17 NH2 HN1 1 1
12 2231 1 1 18 NH2 HN2 H 14.379 -1.683 0.510 1.00 . A A . 17 NH2 HN2 1 1
12 2232 1 1 18 NH2 N N 13.680 -1.723 -0.172 1.00 . A A . 17 NH2 N 1 1
13 2233 1 1 1 QUA C10 C -3.141 -2.384 -2.315 1.00 . A A . 0 QUA C10 1 1
13 2234 1 1 1 QUA C11 C 0.137 -1.186 0.091 1.00 . A A . 0 QUA C11 1 1
13 2235 1 1 1 QUA C13 C -1.608 -2.690 -4.339 1.00 . A A . 0 QUA C13 1 1
13 2236 1 1 1 QUA C14 C -1.492 -4.200 -4.491 1.00 . A A . 0 QUA C14 1 1
13 2237 1 1 1 QUA C2 C -1.035 -1.605 -0.740 1.00 . A A . 0 QUA C2 1 1
13 2238 1 1 1 QUA C3 C -0.789 -1.931 -2.067 1.00 . A A . 0 QUA C3 1 1
13 2239 1 1 1 QUA C4 C -1.856 -2.328 -2.874 1.00 . A A . 0 QUA C4 1 1
13 2240 1 1 1 QUA C5 C -4.325 -2.793 -3.088 1.00 . A A . 0 QUA C5 1 1
13 2241 1 1 1 QUA C6 C -5.435 -3.137 -2.508 1.00 . A A . 0 QUA C6 1 1
13 2242 1 1 1 QUA C7 C -5.589 -3.145 -0.982 1.00 . A A . 0 QUA C7 1 1
13 2243 1 1 1 QUA C8 C -4.665 -2.086 -0.321 1.00 . A A . 0 QUA C8 1 1
13 2244 1 1 1 QUA C9 C -3.290 -2.041 -0.980 1.00 . A A . 0 QUA C9 1 1
13 2245 1 1 1 QUA H13 H -2.436 -2.352 -4.940 1.00 . A A . 0 QUA H13 1 1
13 2246 1 1 1 QUA H141 H -2.409 -4.666 -4.162 1.00 . A A . 0 QUA H141 1 1
13 2247 1 1 1 QUA H142 H -0.670 -4.560 -3.889 1.00 . A A . 0 QUA H142 1 1
13 2248 1 1 1 QUA H143 H -1.315 -4.444 -5.528 1.00 . A A . 0 QUA H143 1 1
13 2249 1 1 1 QUA H15 H -0.619 -1.517 -5.578 1.00 . A A . 0 QUA H15 1 1
13 2250 1 1 1 QUA H16 H -6.098 -0.870 -0.915 1.00 . A A . 0 QUA H16 1 1
13 2251 1 1 1 QUA HC3 H 0.212 -1.878 -2.468 1.00 . A A . 0 QUA HC3 1 1
13 2252 1 1 1 QUA HC5 H -4.274 -2.807 -4.166 1.00 . A A . 0 QUA HC5 1 1
13 2253 1 1 1 QUA HC6 H -6.276 -3.428 -3.121 1.00 . A A . 0 QUA HC6 1 1
13 2254 1 1 1 QUA HC71 H -6.612 -2.925 -0.721 1.00 . A A . 0 QUA HC71 1 1
13 2255 1 1 1 QUA HC8 H -4.551 -2.345 0.722 1.00 . A A . 0 QUA HC8 1 1
13 2256 1 1 1 QUA N1 N -2.269 -1.651 -0.171 1.00 . A A . 0 QUA N1 1 1
13 2257 1 1 1 QUA O12 O 1.284 -1.115 -0.349 1.00 . A A . 0 QUA O12 1 1
13 2258 1 1 1 QUA O15 O -0.410 -2.074 -4.825 1.00 . A A . 0 QUA O15 1 1
13 2259 1 1 1 QUA O16 O -5.293 -0.803 -0.396 1.00 . A A . 0 QUA O16 1 1
13 2260 1 1 2 ILE C C -4.457 -5.177 1.739 1.00 . A A . 1 ILE C 1 1
13 2261 1 1 2 ILE CA C -5.666 -4.791 0.888 1.00 . A A . 1 ILE CA 1 1
13 2262 1 1 2 ILE CB C -6.727 -5.909 0.977 1.00 . A A . 1 ILE CB 1 1
13 2263 1 1 2 ILE CD1 C -7.114 -8.360 0.384 1.00 . A A . 1 ILE CD1 1 1
13 2264 1 1 2 ILE CG1 C -6.331 -7.097 0.094 1.00 . A A . 1 ILE CG1 1 1
13 2265 1 1 2 ILE CG2 C -8.094 -5.370 0.576 1.00 . A A . 1 ILE CG2 1 1
13 2266 1 1 2 ILE H H -4.307 -4.689 -0.625 1.00 . A A . 1 ILE H 1 1
13 2267 1 1 2 ILE HA H -6.096 -3.881 1.287 1.00 . A A . 1 ILE HA 1 1
13 2268 1 1 2 ILE HB H -6.788 -6.237 2.004 1.00 . A A . 1 ILE HB 1 1
13 2269 1 1 2 ILE HD11 H -6.976 -8.638 1.419 1.00 . A A . 1 ILE HD11 1 1
13 2270 1 1 2 ILE HD12 H -6.762 -9.157 -0.254 1.00 . A A . 1 ILE HD12 1 1
13 2271 1 1 2 ILE HD13 H -8.163 -8.185 0.196 1.00 . A A . 1 ILE HD13 1 1
13 2272 1 1 2 ILE HG12 H -6.497 -6.837 -0.942 1.00 . A A . 1 ILE HG12 1 1
13 2273 1 1 2 ILE HG13 H -5.284 -7.315 0.241 1.00 . A A . 1 ILE HG13 1 1
13 2274 1 1 2 ILE HG21 H -8.339 -4.515 1.190 1.00 . A A . 1 ILE HG21 1 1
13 2275 1 1 2 ILE HG22 H -8.841 -6.137 0.714 1.00 . A A . 1 ILE HG22 1 1
13 2276 1 1 2 ILE HG23 H -8.073 -5.070 -0.462 1.00 . A A . 1 ILE HG23 1 1
13 2277 1 1 2 ILE N N -5.268 -4.531 -0.527 1.00 . A A . 1 ILE N 1 1
13 2278 1 1 2 ILE O O -4.434 -4.943 2.948 1.00 . A A . 1 ILE O 1 1
13 2279 1 1 3 ALA C C -1.067 -6.251 0.788 1.00 . A A . 2 ALA C 1 1
13 2280 1 1 3 ALA CA C -2.228 -6.171 1.772 1.00 . A A . 2 ALA CA 1 1
13 2281 1 1 3 ALA CB C -2.419 -7.509 2.471 1.00 . A A . 2 ALA CB 1 1
13 2282 1 1 3 ALA H H -3.546 -5.943 0.133 1.00 . A A . 2 ALA H 1 1
13 2283 1 1 3 ALA HA H -2.001 -5.426 2.522 1.00 . A A . 2 ALA HA 1 1
13 2284 1 1 3 ALA HB1 H -3.238 -7.435 3.172 1.00 . A A . 2 ALA HB1 1 1
13 2285 1 1 3 ALA HB2 H -1.515 -7.770 3.001 1.00 . A A . 2 ALA HB2 1 1
13 2286 1 1 3 ALA HB3 H -2.640 -8.270 1.738 1.00 . A A . 2 ALA HB3 1 1
13 2287 1 1 3 ALA N N -3.457 -5.771 1.094 1.00 . A A . 2 ALA N 1 1
13 2288 1 1 3 ALA O O -1.037 -7.131 -0.072 1.00 . A A . 2 ALA O 1 1
13 2289 1 1 4 DHA C C 1.951 -4.088 0.526 1.00 . A A . 3 DHA C 1 1
13 2290 1 1 4 DHA CA C 1.060 -5.138 0.058 1.00 . A A . 3 DHA CA 1 1
13 2291 1 1 4 DHA CB C 1.323 -5.815 -1.049 1.00 . A A . 3 DHA CB 1 1
13 2292 1 1 4 DHA H H -0.200 -4.728 1.702 1.00 . A A . 3 DHA H 1 1
13 2293 1 1 4 DHA HB1 H 0.650 -6.587 -1.386 1.00 . A A . 3 DHA HB1 1 1
13 2294 1 1 4 DHA HB2 H 2.212 -5.591 -1.620 1.00 . A A . 3 DHA HB2 1 1
13 2295 1 1 4 DHA N N -0.112 -5.330 0.933 1.00 . A A . 3 DHA N 1 1
13 2296 1 1 4 DHA O O 1.638 -3.505 1.563 1.00 . A A . 3 DHA O 1 1
13 2297 1 1 5 ALA C C 4.183 -1.761 -0.958 1.00 . A A . 4 ALA C 1 1
13 2298 1 1 5 ALA CA C 3.938 -2.707 0.214 1.00 . A A . 4 ALA CA 1 1
13 2299 1 1 5 ALA CB C 5.255 -3.267 0.731 1.00 . A A . 4 ALA CB 1 1
13 2300 1 1 5 ALA H H 3.257 -4.322 -0.970 1.00 . A A . 4 ALA H 1 1
13 2301 1 1 5 ALA HA H 3.469 -2.155 1.017 1.00 . A A . 4 ALA HA 1 1
13 2302 1 1 5 ALA HB1 H 5.063 -3.935 1.559 1.00 . A A . 4 ALA HB1 1 1
13 2303 1 1 5 ALA HB2 H 5.887 -2.456 1.062 1.00 . A A . 4 ALA HB2 1 1
13 2304 1 1 5 ALA HB3 H 5.751 -3.809 -0.060 1.00 . A A . 4 ALA HB3 1 1
13 2305 1 1 5 ALA N N 3.045 -3.793 -0.173 1.00 . A A . 4 ALA N 1 1
13 2306 1 1 5 ALA O O 4.506 -2.202 -2.061 1.00 . A A . 4 ALA O 1 1
13 2307 1 1 6 SER C C 3.190 0.453 -2.825 1.00 . A A . 5 SER C 1 1
13 2308 1 1 6 SER CA C 4.209 0.574 -1.789 1.00 . A A . 5 SER CA 1 1
13 2309 1 1 6 SER CB C 5.653 0.520 -2.361 1.00 . A A . 5 SER CB 1 1
13 2310 1 1 6 SER H H 3.783 -0.176 0.199 1.00 . A A . 5 SER H 1 1
13 2311 1 1 6 SER HB2 H 5.792 -0.394 -2.919 1.00 . A A . 5 SER HB2 1 1
13 2312 1 1 6 SER HB3 H 5.818 1.367 -3.010 1.00 . A A . 5 SER HB3 1 1
13 2313 1 1 6 SER N N 4.024 -0.459 -0.707 1.00 . A A . 5 SER N 1 1
13 2314 1 1 7 . C C -0.077 1.099 -4.126 1.00 . A A . 6 BB9 C 1 1
13 2315 1 1 7 . CA C 1.288 0.659 -3.913 1.00 . A A . 6 BB9 CA 1 1
13 2316 1 1 7 . CB C 2.003 -0.118 -4.872 1.00 . A A . 6 BB9 CB 1 1
13 2317 1 1 7 . HB H 1.621 -0.452 -5.826 1.00 . A A . 6 BB9 HB 1 1
13 2318 1 1 7 . N N 1.991 0.947 -2.797 1.00 . A A . 6 BB9 N 1 1
13 2319 1 1 7 . O O -0.743 0.848 -5.131 1.00 . A A . 6 BB9 O 1 1
13 2320 1 1 7 . SG S 3.543 -0.426 -4.267 1.00 . A A . 6 BB9 SG 1 1
13 2321 1 1 8 THR C C -1.892 3.862 -2.807 1.00 . A A . 7 THR C 1 1
13 2322 1 1 8 THR CA C -1.904 2.366 -3.114 1.00 . A A . 7 THR CA 1 1
13 2323 1 1 8 THR CB C -2.812 1.640 -2.098 1.00 . A A . 7 THR CB 1 1
13 2324 1 1 8 THR CG2 C -2.213 1.676 -0.699 1.00 . A A . 7 THR CG2 1 1
13 2325 1 1 8 THR H H 0.027 1.980 -2.332 1.00 . A A . 7 THR H 1 1
13 2326 1 1 8 THR HA H -2.318 2.220 -4.101 1.00 . A A . 7 THR HA 1 1
13 2327 1 1 8 THR HB H -2.910 0.608 -2.403 1.00 . A A . 7 THR HB 1 1
13 2328 1 1 8 THR HG1 H -4.511 2.175 -2.950 1.00 . A A . 7 THR HG1 1 1
13 2329 1 1 8 THR HG21 H -1.189 1.337 -0.737 1.00 . A A . 7 THR HG21 1 1
13 2330 1 1 8 THR HG22 H -2.782 1.030 -0.048 1.00 . A A . 7 THR HG22 1 1
13 2331 1 1 8 THR HG23 H -2.243 2.687 -0.319 1.00 . A A . 7 THR HG23 1 1
13 2332 1 1 8 THR N N -0.550 1.816 -3.107 1.00 . A A . 7 THR N 1 1
13 2333 1 1 8 THR O O -0.859 4.422 -2.437 1.00 . A A . 7 THR O 1 1
13 2334 1 1 8 THR OG1 O -4.112 2.244 -2.080 1.00 . A A . 7 THR OG1 1 1
13 2335 1 1 9 DBU C C -3.806 6.334 -1.449 1.00 . A A . 8 DBU C 1 1
13 2336 1 1 9 DBU CA C -3.247 5.942 -2.766 1.00 . A A . 8 DBU CA 1 1
13 2337 1 1 9 DBU CB C -2.964 6.867 -3.677 1.00 . A A . 8 DBU CB 1 1
13 2338 1 1 9 DBU CG C -2.384 6.531 -5.058 1.00 . A A . 8 DBU CG 1 1
13 2339 1 1 9 DBU HG1 H -1.434 6.034 -4.937 1.00 . A A . 8 DBU HG1 1 1
13 2340 1 1 9 DBU HG2 H -2.245 7.442 -5.620 1.00 . A A . 8 DBU HG2 1 1
13 2341 1 1 9 DBU HG3 H -3.067 5.881 -5.586 1.00 . A A . 8 DBU HG3 1 1
13 2342 1 1 9 DBU N N -3.045 4.504 -2.963 1.00 . A A . 8 DBU N 1 1
13 2343 1 1 10 . C C -5.015 5.406 1.777 1.00 . A A . 9 BB9 C 1 1
13 2344 1 1 10 . CA C -4.598 6.108 0.580 1.00 . A A . 9 BB9 CA 1 1
13 2345 1 1 10 . CB C -4.672 7.532 0.467 1.00 . A A . 9 BB9 CB 1 1
13 2346 1 1 10 . HB H -5.033 8.207 1.228 1.00 . A A . 9 BB9 HB 1 1
13 2347 1 1 10 . N N -4.107 5.487 -0.518 1.00 . A A . 9 BB9 N 1 1
13 2348 1 1 10 . O O -5.456 5.953 2.788 1.00 . A A . 9 BB9 O 1 1
13 2349 1 1 10 . SG S -4.103 7.980 -1.053 1.00 . A A . 9 BB9 SG 1 1
13 2350 1 1 11 . C C -3.980 3.024 3.683 1.00 . A A . 10 TS9 C 1 1
13 2351 1 1 11 . CA C -5.207 3.199 2.788 1.00 . A A . 10 TS9 CA 1 1
13 2352 1 1 11 . CB C -5.733 1.818 2.262 1.00 . A A . 10 TS9 CB 1 1
13 2353 1 1 11 . CD1 C -7.563 0.940 0.619 1.00 . A A . 10 TS9 CD1 1 1
13 2354 1 1 11 . CG1 C -7.062 2.092 1.478 1.00 . A A . 10 TS9 CG1 1 1
13 2355 1 1 11 . CG2 C -5.974 0.871 3.396 1.00 . A A . 10 TS9 CG2 1 1
13 2356 1 1 11 . H H -4.550 3.702 0.839 1.00 . A A . 10 TS9 H 1 1
13 2357 1 1 11 . HA H -5.991 3.674 3.360 1.00 . A A . 10 TS9 HA 1 1
13 2358 1 1 11 . HD11 H -7.525 0.021 1.185 1.00 . A A . 10 TS9 HD11 1 1
13 2359 1 1 11 . HD12 H -6.940 0.848 -0.258 1.00 . A A . 10 TS9 HD12 1 1
13 2360 1 1 11 . HD13 H -8.581 1.134 0.315 1.00 . A A . 10 TS9 HD13 1 1
13 2361 1 1 11 . HD2 H -8.372 1.610 2.873 1.00 . A A . 10 TS9 HD2 1 1
13 2362 1 1 11 . HG1 H -6.924 2.949 0.836 1.00 . A A . 10 TS9 HG1 1 1
13 2363 1 1 11 . HG21 H -6.525 0.014 3.040 1.00 . A A . 10 TS9 HG21 1 1
13 2364 1 1 11 . HG22 H -6.542 1.370 4.167 1.00 . A A . 10 TS9 HG22 1 1
13 2365 1 1 11 . HG23 H -5.027 0.544 3.800 1.00 . A A . 10 TS9 HG23 1 1
13 2366 1 1 11 . HG3 H -4.093 1.914 1.196 1.00 . A A . 10 TS9 HG3 1 1
13 2367 1 1 11 . N N -4.878 4.086 1.677 1.00 . A A . 10 TS9 N 1 1
13 2368 1 1 11 . OD2 O -8.051 2.416 2.463 1.00 . A A . 10 TS9 OD2 1 1
13 2369 1 1 11 . OG3 O -4.776 1.265 1.377 1.00 . A A . 10 TS9 OG3 1 1
13 2370 1 1 12 . C C -0.622 1.932 4.184 1.00 . A A . 11 BB9 C 1 1
13 2371 1 1 12 . CA C -1.959 2.473 4.323 1.00 . A A . 11 BB9 CA 1 1
13 2372 1 1 12 . CB C -2.435 3.035 5.549 1.00 . A A . 11 BB9 CB 1 1
13 2373 1 1 12 . HB H -1.873 3.114 6.468 1.00 . A A . 11 BB9 HB 1 1
13 2374 1 1 12 . N N -2.860 2.492 3.316 1.00 . A A . 11 BB9 N 1 1
13 2375 1 1 12 . O O 0.214 1.900 5.088 1.00 . A A . 11 BB9 O 1 1
13 2376 1 1 12 . SG S -4.020 3.552 5.320 1.00 . A A . 11 BB9 SG 1 1
13 2377 1 1 13 THR C C 1.489 1.635 1.381 1.00 . A A . 12 THR C 1 1
13 2378 1 1 13 THR CA C 0.920 0.906 2.596 1.00 . A A . 12 THR CA 1 1
13 2379 1 1 13 THR CB C 0.828 -0.612 2.337 1.00 . A A . 12 THR CB 1 1
13 2380 1 1 13 THR CG2 C 0.444 -1.363 3.602 1.00 . A A . 12 THR CG2 1 1
13 2381 1 1 13 THR H H -1.089 1.501 2.285 1.00 . A A . 12 THR H 1 1
13 2382 1 1 13 THR HA H 1.587 1.055 3.432 1.00 . A A . 12 THR HA 1 1
13 2383 1 1 13 THR HB H 1.784 -0.980 1.990 1.00 . A A . 12 THR HB 1 1
13 2384 1 1 13 THR HG21 H 0.349 -2.416 3.381 1.00 . A A . 12 THR HG21 1 1
13 2385 1 1 13 THR HG22 H -0.499 -0.987 3.972 1.00 . A A . 12 THR HG22 1 1
13 2386 1 1 13 THR HG23 H 1.208 -1.220 4.352 1.00 . A A . 12 THR HG23 1 1
13 2387 1 1 13 THR N N -0.379 1.467 2.960 1.00 . A A . 12 THR N 1 1
13 2388 1 1 13 THR OG1 O -0.230 -0.904 1.339 1.00 . A A . 12 THR OG1 1 1
13 2389 1 1 14 . C C 4.110 1.960 -1.048 1.00 . A A . 13 BB9 C 1 1
13 2390 1 1 14 . CA C 2.852 2.156 -0.251 1.00 . A A . 13 BB9 CA 1 1
13 2391 1 1 14 . CB C 1.843 3.145 -0.479 1.00 . A A . 13 BB9 CB 1 1
13 2392 1 1 14 . HB H 1.853 3.887 -1.263 1.00 . A A . 13 BB9 HB 1 1
13 2393 1 1 14 . N N 2.603 1.342 0.798 1.00 . A A . 13 BB9 N 1 1
13 2394 1 1 14 . SG S 0.636 2.954 0.681 1.00 . A A . 13 BB9 SG 1 1
13 2395 1 1 15 . C C 7.303 1.789 0.870 1.00 . A A . 14 MH6 C 1 1
13 2396 1 1 15 . CA C 6.295 1.515 -0.178 1.00 . A A . 14 MH6 CA 1 1
13 2397 1 1 15 . CB C 6.670 0.558 -1.228 1.00 . A A . 14 MH6 CB 1 1
13 2398 1 1 15 . HB2 H 6.741 -0.427 -0.797 1.00 . A A . 14 MH6 HB2 1 1
13 2399 1 1 15 . HB3 H 7.631 0.833 -1.642 1.00 . A A . 14 MH6 HB3 1 1
13 2400 1 1 15 . N N 5.185 2.153 -0.058 1.00 . A A . 14 MH6 N 1 1
13 2401 1 1 16 . C C 10.520 1.161 2.272 1.00 . A A . 15 BB9 C 1 1
13 2402 1 1 16 . CA C 9.184 1.643 1.977 1.00 . A A . 15 BB9 CA 1 1
13 2403 1 1 16 . CB C 8.523 2.622 2.786 1.00 . A A . 15 BB9 CB 1 1
13 2404 1 1 16 . HB H 8.932 3.089 3.670 1.00 . A A . 15 BB9 HB 1 1
13 2405 1 1 16 . N N 8.458 1.214 0.920 1.00 . A A . 15 BB9 N 1 1
13 2406 1 1 16 . O O 11.206 1.553 3.215 1.00 . A A . 15 BB9 O 1 1
13 2407 1 1 16 . SG S 7.001 2.922 2.127 1.00 . A A . 15 BB9 SG 1 1
13 2408 1 1 17 DHA C C 12.309 -1.491 0.365 1.00 . A A . 16 DHA C 1 1
13 2409 1 1 17 DHA CA C 12.219 -0.481 1.413 1.00 . A A . 16 DHA CA 1 1
13 2410 1 1 17 DHA CB C 13.218 -0.254 2.258 1.00 . A A . 16 DHA CB 1 1
13 2411 1 1 17 DHA H H 10.287 -0.019 0.703 1.00 . A A . 16 DHA H 1 1
13 2412 1 1 17 DHA HB1 H 13.121 0.499 3.021 1.00 . A A . 16 DHA HB1 1 1
13 2413 1 1 17 DHA HB2 H 14.132 -0.822 2.183 1.00 . A A . 16 DHA HB2 1 1
13 2414 1 1 17 DHA N N 10.922 0.224 1.408 1.00 . A A . 16 DHA N 1 1
13 2415 1 1 17 DHA O O 11.331 -1.627 -0.370 1.00 . A A . 16 DHA O 1 1
13 2416 1 1 18 NH2 HN1 H 13.454 -2.897 -0.485 1.00 . A A . 17 NH2 HN1 1 1
13 2417 1 1 18 NH2 HN2 H 14.167 -2.083 0.831 1.00 . A A . 17 NH2 HN2 1 1
13 2418 1 1 18 NH2 N N 13.413 -2.224 0.226 1.00 . A A . 17 NH2 N 1 1
14 2419 1 1 1 QUA C10 C -3.038 -2.381 -2.368 1.00 . A A . 0 QUA C10 1 1
14 2420 1 1 1 QUA C11 C 0.177 -1.196 0.125 1.00 . A A . 0 QUA C11 1 1
14 2421 1 1 1 QUA C13 C -1.440 -2.785 -4.323 1.00 . A A . 0 QUA C13 1 1
14 2422 1 1 1 QUA C14 C -1.363 -4.301 -4.429 1.00 . A A . 0 QUA C14 1 1
14 2423 1 1 1 QUA C2 C -0.973 -1.608 -0.737 1.00 . A A . 0 QUA C2 1 1
14 2424 1 1 1 QUA C3 C -0.686 -1.979 -2.045 1.00 . A A . 0 QUA C3 1 1
14 2425 1 1 1 QUA C4 C -1.732 -2.373 -2.880 1.00 . A A . 0 QUA C4 1 1
14 2426 1 1 1 QUA C5 C -4.204 -2.784 -3.171 1.00 . A A . 0 QUA C5 1 1
14 2427 1 1 1 QUA C6 C -5.340 -3.090 -2.620 1.00 . A A . 0 QUA C6 1 1
14 2428 1 1 1 QUA C7 C -5.540 -3.056 -1.100 1.00 . A A . 0 QUA C7 1 1
14 2429 1 1 1 QUA C8 C -4.625 -1.986 -0.445 1.00 . A A . 0 QUA C8 1 1
14 2430 1 1 1 QUA C9 C -3.226 -1.995 -1.050 1.00 . A A . 0 QUA C9 1 1
14 2431 1 1 1 QUA H13 H -2.235 -2.440 -4.965 1.00 . A A . 0 QUA H13 1 1
14 2432 1 1 1 QUA H141 H -1.150 -4.579 -5.450 1.00 . A A . 0 QUA H141 1 1
14 2433 1 1 1 QUA H142 H -2.305 -4.732 -4.127 1.00 . A A . 0 QUA H142 1 1
14 2434 1 1 1 QUA H143 H -0.577 -4.666 -3.785 1.00 . A A . 0 QUA H143 1 1
14 2435 1 1 1 QUA H15 H 0.075 -2.667 -5.580 1.00 . A A . 0 QUA H15 1 1
14 2436 1 1 1 QUA H16 H -4.606 -0.106 -1.038 1.00 . A A . 0 QUA H16 1 1
14 2437 1 1 1 QUA HC3 H 0.330 -1.963 -2.408 1.00 . A A . 0 QUA HC3 1 1
14 2438 1 1 1 QUA HC5 H -4.119 -2.824 -4.247 1.00 . A A . 0 QUA HC5 1 1
14 2439 1 1 1 QUA HC6 H -6.169 -3.379 -3.251 1.00 . A A . 0 QUA HC6 1 1
14 2440 1 1 1 QUA HC71 H -6.569 -2.824 -0.874 1.00 . A A . 0 QUA HC71 1 1
14 2441 1 1 1 QUA HC8 H -4.558 -2.202 0.611 1.00 . A A . 0 QUA HC8 1 1
14 2442 1 1 1 QUA N1 N -2.227 -1.607 -0.214 1.00 . A A . 0 QUA N1 1 1
14 2443 1 1 1 QUA O12 O 1.337 -1.138 -0.281 1.00 . A A . 0 QUA O12 1 1
14 2444 1 1 1 QUA O15 O -0.207 -2.217 -4.781 1.00 . A A . 0 QUA O15 1 1
14 2445 1 1 1 QUA O16 O -5.225 -0.695 -0.602 1.00 . A A . 0 QUA O16 1 1
14 2446 1 1 2 ILE C C -4.468 -4.957 1.707 1.00 . A A . 1 ILE C 1 1
14 2447 1 1 2 ILE CA C -5.664 -4.649 0.813 1.00 . A A . 1 ILE CA 1 1
14 2448 1 1 2 ILE CB C -6.683 -5.803 0.917 1.00 . A A . 1 ILE CB 1 1
14 2449 1 1 2 ILE CD1 C -7.015 -8.265 0.321 1.00 . A A . 1 ILE CD1 1 1
14 2450 1 1 2 ILE CG1 C -6.220 -7.000 0.077 1.00 . A A . 1 ILE CG1 1 1
14 2451 1 1 2 ILE CG2 C -8.058 -5.329 0.470 1.00 . A A . 1 ILE CG2 1 1
14 2452 1 1 2 ILE H H -4.274 -4.597 -0.675 1.00 . A A . 1 ILE H 1 1
14 2453 1 1 2 ILE HA H -6.140 -3.742 1.165 1.00 . A A . 1 ILE HA 1 1
14 2454 1 1 2 ILE HB H -6.752 -6.102 1.952 1.00 . A A . 1 ILE HB 1 1
14 2455 1 1 2 ILE HD11 H -6.973 -8.521 1.370 1.00 . A A . 1 ILE HD11 1 1
14 2456 1 1 2 ILE HD12 H -6.595 -9.072 -0.262 1.00 . A A . 1 ILE HD12 1 1
14 2457 1 1 2 ILE HD13 H -8.042 -8.108 0.030 1.00 . A A . 1 ILE HD13 1 1
14 2458 1 1 2 ILE HG12 H -6.311 -6.751 -0.969 1.00 . A A . 1 ILE HG12 1 1
14 2459 1 1 2 ILE HG13 H -5.184 -7.210 0.302 1.00 . A A . 1 ILE HG13 1 1
14 2460 1 1 2 ILE HG21 H -8.781 -6.114 0.634 1.00 . A A . 1 ILE HG21 1 1
14 2461 1 1 2 ILE HG22 H -8.030 -5.081 -0.580 1.00 . A A . 1 ILE HG22 1 1
14 2462 1 1 2 ILE HG23 H -8.340 -4.455 1.039 1.00 . A A . 1 ILE HG23 1 1
14 2463 1 1 2 ILE N N -5.237 -4.430 -0.600 1.00 . A A . 1 ILE N 1 1
14 2464 1 1 2 ILE O O -4.454 -4.608 2.888 1.00 . A A . 1 ILE O 1 1
14 2465 1 1 3 ALA C C -1.077 -6.132 0.898 1.00 . A A . 2 ALA C 1 1
14 2466 1 1 3 ALA CA C -2.246 -5.952 1.858 1.00 . A A . 2 ALA CA 1 1
14 2467 1 1 3 ALA CB C -2.452 -7.213 2.683 1.00 . A A . 2 ALA CB 1 1
14 2468 1 1 3 ALA H H -3.549 -5.882 0.194 1.00 . A A . 2 ALA H 1 1
14 2469 1 1 3 ALA HA H -2.023 -5.139 2.534 1.00 . A A . 2 ALA HA 1 1
14 2470 1 1 3 ALA HB1 H -1.562 -7.414 3.262 1.00 . A A . 2 ALA HB1 1 1
14 2471 1 1 3 ALA HB2 H -2.648 -8.046 2.025 1.00 . A A . 2 ALA HB2 1 1
14 2472 1 1 3 ALA HB3 H -3.291 -7.076 3.350 1.00 . A A . 2 ALA HB3 1 1
14 2473 1 1 3 ALA N N -3.466 -5.615 1.132 1.00 . A A . 2 ALA N 1 1
14 2474 1 1 3 ALA O O -1.053 -7.079 0.112 1.00 . A A . 2 ALA O 1 1
14 2475 1 1 4 DHA C C 1.988 -4.058 0.521 1.00 . A A . 3 DHA C 1 1
14 2476 1 1 4 DHA CA C 1.074 -5.111 0.109 1.00 . A A . 3 DHA CA 1 1
14 2477 1 1 4 DHA CB C 1.333 -5.869 -0.946 1.00 . A A . 3 DHA CB 1 1
14 2478 1 1 4 DHA H H -0.202 -4.550 1.693 1.00 . A A . 3 DHA H 1 1
14 2479 1 1 4 DHA HB1 H 0.645 -6.645 -1.238 1.00 . A A . 3 DHA HB1 1 1
14 2480 1 1 4 DHA HB2 H 2.236 -5.709 -1.515 1.00 . A A . 3 DHA HB2 1 1
14 2481 1 1 4 DHA N N -0.111 -5.215 0.979 1.00 . A A . 3 DHA N 1 1
14 2482 1 1 4 DHA O O 1.678 -3.405 1.518 1.00 . A A . 3 DHA O 1 1
14 2483 1 1 5 ALA C C 4.188 -1.784 -1.013 1.00 . A A . 4 ALA C 1 1
14 2484 1 1 5 ALA CA C 4.016 -2.749 0.156 1.00 . A A . 4 ALA CA 1 1
14 2485 1 1 5 ALA CB C 5.361 -3.325 0.571 1.00 . A A . 4 ALA CB 1 1
14 2486 1 1 5 ALA H H 3.290 -4.395 -0.960 1.00 . A A . 4 ALA H 1 1
14 2487 1 1 5 ALA HA H 3.606 -2.210 0.998 1.00 . A A . 4 ALA HA 1 1
14 2488 1 1 5 ALA HB1 H 5.804 -3.846 -0.266 1.00 . A A . 4 ALA HB1 1 1
14 2489 1 1 5 ALA HB2 H 5.221 -4.014 1.391 1.00 . A A . 4 ALA HB2 1 1
14 2490 1 1 5 ALA HB3 H 6.015 -2.523 0.883 1.00 . A A . 4 ALA HB3 1 1
14 2491 1 1 5 ALA N N 3.092 -3.827 -0.186 1.00 . A A . 4 ALA N 1 1
14 2492 1 1 5 ALA O O 4.475 -2.204 -2.135 1.00 . A A . 4 ALA O 1 1
14 2493 1 1 6 SER C C 3.147 0.444 -2.843 1.00 . A A . 5 SER C 1 1
14 2494 1 1 6 SER CA C 4.170 0.565 -1.810 1.00 . A A . 5 SER CA 1 1
14 2495 1 1 6 SER CB C 5.611 0.538 -2.393 1.00 . A A . 5 SER CB 1 1
14 2496 1 1 6 SER H H 3.777 -0.220 0.171 1.00 . A A . 5 SER H 1 1
14 2497 1 1 6 SER HB2 H 5.758 -0.366 -2.964 1.00 . A A . 5 SER HB2 1 1
14 2498 1 1 6 SER HB3 H 5.760 1.396 -3.033 1.00 . A A . 5 SER HB3 1 1
14 2499 1 1 6 SER N N 4.012 -0.486 -0.741 1.00 . A A . 5 SER N 1 1
14 2500 1 1 7 . C C -0.130 1.073 -4.129 1.00 . A A . 6 BB9 C 1 1
14 2501 1 1 7 . CA C 1.240 0.643 -3.924 1.00 . A A . 6 BB9 CA 1 1
14 2502 1 1 7 . CB C 1.959 -0.116 -4.894 1.00 . A A . 6 BB9 CB 1 1
14 2503 1 1 7 . HB H 1.578 -0.445 -5.850 1.00 . A A . 6 BB9 HB 1 1
14 2504 1 1 7 . N N 1.945 0.927 -2.808 1.00 . A A . 6 BB9 N 1 1
14 2505 1 1 7 . O O -0.796 0.826 -5.134 1.00 . A A . 6 BB9 O 1 1
14 2506 1 1 7 . SG S 3.503 -0.415 -4.295 1.00 . A A . 6 BB9 SG 1 1
14 2507 1 1 8 THR C C -1.958 3.811 -2.793 1.00 . A A . 7 THR C 1 1
14 2508 1 1 8 THR CA C -1.962 2.315 -3.099 1.00 . A A . 7 THR CA 1 1
14 2509 1 1 8 THR CB C -2.859 1.584 -2.077 1.00 . A A . 7 THR CB 1 1
14 2510 1 1 8 THR CG2 C -2.257 1.636 -0.679 1.00 . A A . 7 THR CG2 1 1
14 2511 1 1 8 THR H H -0.026 1.935 -2.327 1.00 . A A . 7 THR H 1 1
14 2512 1 1 8 THR HA H -2.382 2.165 -4.083 1.00 . A A . 7 THR HA 1 1
14 2513 1 1 8 THR HB H -2.943 0.549 -2.375 1.00 . A A . 7 THR HB 1 1
14 2514 1 1 8 THR HG1 H -4.758 1.615 -1.544 1.00 . A A . 7 THR HG1 1 1
14 2515 1 1 8 THR HG21 H -1.246 1.259 -0.707 1.00 . A A . 7 THR HG21 1 1
14 2516 1 1 8 THR HG22 H -2.849 1.028 -0.011 1.00 . A A . 7 THR HG22 1 1
14 2517 1 1 8 THR HG23 H -2.251 2.657 -0.325 1.00 . A A . 7 THR HG23 1 1
14 2518 1 1 8 THR N N -0.605 1.776 -3.102 1.00 . A A . 7 THR N 1 1
14 2519 1 1 8 THR O O -0.926 4.378 -2.434 1.00 . A A . 7 THR O 1 1
14 2520 1 1 8 THR OG1 O -4.166 2.169 -2.060 1.00 . A A . 7 THR OG1 1 1
14 2521 1 1 9 DBU C C -3.824 6.295 -1.422 1.00 . A A . 8 DBU C 1 1
14 2522 1 1 9 DBU CA C -3.323 5.884 -2.756 1.00 . A A . 8 DBU CA 1 1
14 2523 1 1 9 DBU CB C -3.089 6.796 -3.694 1.00 . A A . 8 DBU CB 1 1
14 2524 1 1 9 DBU CG C -2.573 6.438 -5.095 1.00 . A A . 8 DBU CG 1 1
14 2525 1 1 9 DBU HG1 H -1.619 5.937 -5.010 1.00 . A A . 8 DBU HG1 1 1
14 2526 1 1 9 DBU HG2 H -2.455 7.340 -5.677 1.00 . A A . 8 DBU HG2 1 1
14 2527 1 1 9 DBU HG3 H -3.281 5.784 -5.583 1.00 . A A . 8 DBU HG3 1 1
14 2528 1 1 9 DBU N N -3.118 4.445 -2.939 1.00 . A A . 8 DBU N 1 1
14 2529 1 1 10 . C C -4.952 5.410 1.846 1.00 . A A . 9 BB9 C 1 1
14 2530 1 1 10 . CA C -4.551 6.097 0.634 1.00 . A A . 9 BB9 CA 1 1
14 2531 1 1 10 . CB C -4.582 7.523 0.522 1.00 . A A . 9 BB9 CB 1 1
14 2532 1 1 10 . HB H -4.894 8.209 1.294 1.00 . A A . 9 BB9 HB 1 1
14 2533 1 1 10 . N N -4.119 5.460 -0.479 1.00 . A A . 9 BB9 N 1 1
14 2534 1 1 10 . O O -5.336 5.975 2.871 1.00 . A A . 9 BB9 O 1 1
14 2535 1 1 10 . SG S -4.051 7.952 -1.018 1.00 . A A . 9 BB9 SG 1 1
14 2536 1 1 11 . C C -4.037 2.967 3.753 1.00 . A A . 10 TS9 C 1 1
14 2537 1 1 11 . CA C -5.248 3.214 2.853 1.00 . A A . 10 TS9 CA 1 1
14 2538 1 1 11 . CB C -5.851 1.865 2.327 1.00 . A A . 10 TS9 CB 1 1
14 2539 1 1 11 . CD1 C -7.742 1.032 0.724 1.00 . A A . 10 TS9 CD1 1 1
14 2540 1 1 11 . CG1 C -6.990 2.221 1.307 1.00 . A A . 10 TS9 CG1 1 1
14 2541 1 1 11 . CG2 C -6.392 1.049 3.459 1.00 . A A . 10 TS9 CG2 1 1
14 2542 1 1 11 . H H -4.547 3.688 0.910 1.00 . A A . 10 TS9 H 1 1
14 2543 1 1 11 . HA H -6.006 3.731 3.425 1.00 . A A . 10 TS9 HA 1 1
14 2544 1 1 11 . HD11 H -7.038 0.286 0.391 1.00 . A A . 10 TS9 HD11 1 1
14 2545 1 1 11 . HD12 H -8.339 1.361 -0.115 1.00 . A A . 10 TS9 HD12 1 1
14 2546 1 1 11 . HD13 H -8.388 0.608 1.479 1.00 . A A . 10 TS9 HD13 1 1
14 2547 1 1 11 . HD2 H -8.811 2.768 1.834 1.00 . A A . 10 TS9 HD2 1 1
14 2548 1 1 11 . HG1 H -6.571 2.786 0.489 1.00 . A A . 10 TS9 HG1 1 1
14 2549 1 1 11 . HG21 H -5.604 0.842 4.166 1.00 . A A . 10 TS9 HG21 1 1
14 2550 1 1 11 . HG22 H -6.785 0.118 3.079 1.00 . A A . 10 TS9 HG22 1 1
14 2551 1 1 11 . HG23 H -7.181 1.597 3.952 1.00 . A A . 10 TS9 HG23 1 1
14 2552 1 1 11 . HG3 H -5.097 0.213 1.596 1.00 . A A . 10 TS9 HG3 1 1
14 2553 1 1 11 . N N -4.870 4.087 1.745 1.00 . A A . 10 TS9 N 1 1
14 2554 1 1 11 . OD2 O -7.914 3.057 2.016 1.00 . A A . 10 TS9 OD2 1 1
14 2555 1 1 11 . OG3 O -4.840 1.136 1.655 1.00 . A A . 10 TS9 OG3 1 1
14 2556 1 1 12 . C C -0.680 1.855 4.234 1.00 . A A . 11 BB9 C 1 1
14 2557 1 1 12 . CA C -2.025 2.374 4.385 1.00 . A A . 11 BB9 CA 1 1
14 2558 1 1 12 . CB C -2.530 2.825 5.645 1.00 . A A . 11 BB9 CB 1 1
14 2559 1 1 12 . HB H -1.988 2.828 6.578 1.00 . A A . 11 BB9 HB 1 1
14 2560 1 1 12 . N N -2.906 2.475 3.364 1.00 . A A . 11 BB9 N 1 1
14 2561 1 1 12 . O O 0.137 1.763 5.151 1.00 . A A . 11 BB9 O 1 1
14 2562 1 1 12 . SG S -4.114 3.352 5.428 1.00 . A A . 11 BB9 SG 1 1
14 2563 1 1 13 THR C C 1.452 1.630 1.392 1.00 . A A . 12 THR C 1 1
14 2564 1 1 13 THR CA C 0.894 0.919 2.622 1.00 . A A . 12 THR CA 1 1
14 2565 1 1 13 THR CB C 0.809 -0.604 2.386 1.00 . A A . 12 THR CB 1 1
14 2566 1 1 13 THR CG2 C 0.390 -1.337 3.651 1.00 . A A . 12 THR CG2 1 1
14 2567 1 1 13 THR H H -1.096 1.573 2.296 1.00 . A A . 12 THR H 1 1
14 2568 1 1 13 THR HA H 1.565 1.084 3.452 1.00 . A A . 12 THR HA 1 1
14 2569 1 1 13 THR HB H 1.774 -0.976 2.071 1.00 . A A . 12 THR HB 1 1
14 2570 1 1 13 THR HG21 H 0.423 -2.402 3.478 1.00 . A A . 12 THR HG21 1 1
14 2571 1 1 13 THR HG22 H -0.616 -1.047 3.918 1.00 . A A . 12 THR HG22 1 1
14 2572 1 1 13 THR HG23 H 1.064 -1.081 4.456 1.00 . A A . 12 THR HG23 1 1
14 2573 1 1 13 THR N N -0.407 1.475 2.986 1.00 . A A . 12 THR N 1 1
14 2574 1 1 13 THR OG1 O -0.221 -0.908 1.362 1.00 . A A . 12 THR OG1 1 1
14 2575 1 1 14 . C C 4.065 1.941 -1.052 1.00 . A A . 13 BB9 C 1 1
14 2576 1 1 14 . CA C 2.806 2.134 -0.255 1.00 . A A . 13 BB9 CA 1 1
14 2577 1 1 14 . CB C 1.788 3.109 -0.497 1.00 . A A . 13 BB9 CB 1 1
14 2578 1 1 14 . HB H 1.788 3.837 -1.294 1.00 . A A . 13 BB9 HB 1 1
14 2579 1 1 14 . N N 2.569 1.337 0.811 1.00 . A A . 13 BB9 N 1 1
14 2580 1 1 14 . SG S 0.585 2.929 0.670 1.00 . A A . 13 BB9 SG 1 1
14 2581 1 1 15 . C C 7.257 1.759 0.861 1.00 . A A . 14 MH6 C 1 1
14 2582 1 1 15 . CA C 6.254 1.502 -0.195 1.00 . A A . 14 MH6 CA 1 1
14 2583 1 1 15 . CB C 6.639 0.576 -1.269 1.00 . A A . 14 MH6 CB 1 1
14 2584 1 1 15 . HB2 H 6.737 -0.416 -0.860 1.00 . A A . 14 MH6 HB2 1 1
14 2585 1 1 15 . HB3 H 7.590 0.882 -1.686 1.00 . A A . 14 MH6 HB3 1 1
14 2586 1 1 15 . N N 5.137 2.123 -0.058 1.00 . A A . 14 MH6 N 1 1
14 2587 1 1 16 . C C 10.495 1.170 2.223 1.00 . A A . 15 BB9 C 1 1
14 2588 1 1 16 . CA C 9.146 1.623 1.954 1.00 . A A . 15 BB9 CA 1 1
14 2589 1 1 16 . CB C 8.458 2.542 2.809 1.00 . A A . 15 BB9 CB 1 1
14 2590 1 1 16 . HB H 8.854 2.981 3.713 1.00 . A A . 15 BB9 HB 1 1
14 2591 1 1 16 . N N 8.429 1.218 0.882 1.00 . A A . 15 BB9 N 1 1
14 2592 1 1 16 . O O 11.165 1.521 3.193 1.00 . A A . 15 BB9 O 1 1
14 2593 1 1 16 . SG S 6.924 2.824 2.169 1.00 . A A . 15 BB9 SG 1 1
14 2594 1 1 17 DHA C C 12.463 -1.121 0.049 1.00 . A A . 16 DHA C 1 1
14 2595 1 1 17 DHA CA C 12.261 -0.332 1.259 1.00 . A A . 16 DHA CA 1 1
14 2596 1 1 17 DHA CB C 13.192 -0.244 2.202 1.00 . A A . 16 DHA CB 1 1
14 2597 1 1 17 DHA H H 10.328 0.131 0.551 1.00 . A A . 16 DHA H 1 1
14 2598 1 1 17 DHA HB1 H 13.013 0.349 3.085 1.00 . A A . 16 DHA HB1 1 1
14 2599 1 1 17 DHA HB2 H 14.131 -0.760 2.090 1.00 . A A . 16 DHA HB2 1 1
14 2600 1 1 17 DHA N N 10.941 0.325 1.290 1.00 . A A . 16 DHA N 1 1
14 2601 1 1 17 DHA O O 11.541 -1.140 -0.768 1.00 . A A . 16 DHA O 1 1
14 2602 1 1 18 NH2 HN1 H 13.717 -2.306 -0.964 1.00 . A A . 17 NH2 HN1 1 1
14 2603 1 1 18 NH2 HN2 H 14.307 -1.740 0.529 1.00 . A A . 17 NH2 HN2 1 1
14 2604 1 1 18 NH2 N N 13.602 -1.782 -0.144 1.00 . A A . 17 NH2 N 1 1
15 2605 1 1 1 QUA C10 C -3.067 -2.432 -2.321 1.00 . A A . 0 QUA C10 1 1
15 2606 1 1 1 QUA C11 C 0.172 -1.209 0.127 1.00 . A A . 0 QUA C11 1 1
15 2607 1 1 1 QUA C13 C -1.487 -2.826 -4.292 1.00 . A A . 0 QUA C13 1 1
15 2608 1 1 1 QUA C14 C -1.396 -4.343 -4.388 1.00 . A A . 0 QUA C14 1 1
15 2609 1 1 1 QUA C2 C -0.986 -1.635 -0.720 1.00 . A A . 0 QUA C2 1 1
15 2610 1 1 1 QUA C3 C -0.714 -2.006 -2.029 1.00 . A A . 0 QUA C3 1 1
15 2611 1 1 1 QUA C4 C -1.765 -2.412 -2.849 1.00 . A A . 0 QUA C4 1 1
15 2612 1 1 1 QUA C5 C -4.236 -2.848 -3.111 1.00 . A A . 0 QUA C5 1 1
15 2613 1 1 1 QUA C6 C -5.365 -3.158 -2.549 1.00 . A A . 0 QUA C6 1 1
15 2614 1 1 1 QUA C7 C -5.560 -3.112 -1.028 1.00 . A A . 0 QUA C7 1 1
15 2615 1 1 1 QUA C8 C -4.634 -2.047 -0.377 1.00 . A A . 0 QUA C8 1 1
15 2616 1 1 1 QUA C9 C -3.242 -2.045 -1.002 1.00 . A A . 0 QUA C9 1 1
15 2617 1 1 1 QUA H13 H -2.294 -2.494 -4.927 1.00 . A A . 0 QUA H13 1 1
15 2618 1 1 1 QUA H141 H -1.196 -4.629 -5.410 1.00 . A A . 0 QUA H141 1 1
15 2619 1 1 1 QUA H142 H -2.331 -4.780 -4.068 1.00 . A A . 0 QUA H142 1 1
15 2620 1 1 1 QUA H143 H -0.598 -4.696 -3.752 1.00 . A A . 0 QUA H143 1 1
15 2621 1 1 1 QUA H15 H 0.362 -2.948 -4.973 1.00 . A A . 0 QUA H15 1 1
15 2622 1 1 1 QUA H16 H -6.184 -0.859 -0.639 1.00 . A A . 0 QUA H16 1 1
15 2623 1 1 1 QUA HC3 H 0.298 -1.980 -2.406 1.00 . A A . 0 QUA HC3 1 1
15 2624 1 1 1 QUA HC5 H -4.158 -2.898 -4.186 1.00 . A A . 0 QUA HC5 1 1
15 2625 1 1 1 QUA HC6 H -6.195 -3.456 -3.173 1.00 . A A . 0 QUA HC6 1 1
15 2626 1 1 1 QUA HC71 H -6.586 -2.865 -0.802 1.00 . A A . 0 QUA HC71 1 1
15 2627 1 1 1 QUA HC8 H -4.548 -2.272 0.676 1.00 . A A . 0 QUA HC8 1 1
15 2628 1 1 1 QUA N1 N -2.234 -1.644 -0.181 1.00 . A A . 0 QUA N1 1 1
15 2629 1 1 1 QUA O12 O 1.327 -1.153 -0.289 1.00 . A A . 0 QUA O12 1 1
15 2630 1 1 1 QUA O15 O -0.264 -2.250 -4.768 1.00 . A A . 0 QUA O15 1 1
15 2631 1 1 1 QUA O16 O -5.239 -0.757 -0.509 1.00 . A A . 0 QUA O16 1 1
15 2632 1 1 2 ILE C C -4.447 -5.051 1.760 1.00 . A A . 1 ILE C 1 1
15 2633 1 1 2 ILE CA C -5.660 -4.672 0.913 1.00 . A A . 1 ILE CA 1 1
15 2634 1 1 2 ILE CB C -6.755 -5.751 1.072 1.00 . A A . 1 ILE CB 1 1
15 2635 1 1 2 ILE CD1 C -7.290 -8.212 0.653 1.00 . A A . 1 ILE CD1 1 1
15 2636 1 1 2 ILE CG1 C -6.313 -7.075 0.432 1.00 . A A . 1 ILE CG1 1 1
15 2637 1 1 2 ILE CG2 C -8.057 -5.264 0.453 1.00 . A A . 1 ILE CG2 1 1
15 2638 1 1 2 ILE H H -4.327 -4.685 -0.626 1.00 . A A . 1 ILE H 1 1
15 2639 1 1 2 ILE HA H -6.059 -3.732 1.275 1.00 . A A . 1 ILE HA 1 1
15 2640 1 1 2 ILE HB H -6.923 -5.907 2.126 1.00 . A A . 1 ILE HB 1 1
15 2641 1 1 2 ILE HD11 H -8.166 -8.059 0.040 1.00 . A A . 1 ILE HD11 1 1
15 2642 1 1 2 ILE HD12 H -7.579 -8.240 1.693 1.00 . A A . 1 ILE HD12 1 1
15 2643 1 1 2 ILE HD13 H -6.821 -9.147 0.384 1.00 . A A . 1 ILE HD13 1 1
15 2644 1 1 2 ILE HG12 H -6.208 -6.934 -0.633 1.00 . A A . 1 ILE HG12 1 1
15 2645 1 1 2 ILE HG13 H -5.361 -7.371 0.847 1.00 . A A . 1 ILE HG13 1 1
15 2646 1 1 2 ILE HG21 H -7.960 -5.244 -0.622 1.00 . A A . 1 ILE HG21 1 1
15 2647 1 1 2 ILE HG22 H -8.275 -4.269 0.812 1.00 . A A . 1 ILE HG22 1 1
15 2648 1 1 2 ILE HG23 H -8.860 -5.930 0.731 1.00 . A A . 1 ILE HG23 1 1
15 2649 1 1 2 ILE N N -5.280 -4.489 -0.518 1.00 . A A . 1 ILE N 1 1
15 2650 1 1 2 ILE O O -4.425 -4.820 2.969 1.00 . A A . 1 ILE O 1 1
15 2651 1 1 3 ALA C C -1.060 -6.166 0.799 1.00 . A A . 2 ALA C 1 1
15 2652 1 1 3 ALA CA C -2.216 -6.041 1.789 1.00 . A A . 2 ALA CA 1 1
15 2653 1 1 3 ALA CB C -2.430 -7.359 2.519 1.00 . A A . 2 ALA CB 1 1
15 2654 1 1 3 ALA H H -3.525 -5.788 0.146 1.00 . A A . 2 ALA H 1 1
15 2655 1 1 3 ALA HA H -1.970 -5.284 2.521 1.00 . A A . 2 ALA HA 1 1
15 2656 1 1 3 ALA HB1 H -3.240 -7.252 3.224 1.00 . A A . 2 ALA HB1 1 1
15 2657 1 1 3 ALA HB2 H -1.528 -7.630 3.044 1.00 . A A . 2 ALA HB2 1 1
15 2658 1 1 3 ALA HB3 H -2.676 -8.130 1.804 1.00 . A A . 2 ALA HB3 1 1
15 2659 1 1 3 ALA N N -3.441 -5.632 1.109 1.00 . A A . 2 ALA N 1 1
15 2660 1 1 3 ALA O O -1.068 -7.048 -0.060 1.00 . A A . 2 ALA O 1 1
15 2661 1 1 4 DHA C C 2.011 -4.081 0.488 1.00 . A A . 3 DHA C 1 1
15 2662 1 1 4 DHA CA C 1.113 -5.144 0.065 1.00 . A A . 3 DHA CA 1 1
15 2663 1 1 4 DHA CB C 1.382 -5.885 -1.001 1.00 . A A . 3 DHA CB 1 1
15 2664 1 1 4 DHA H H -0.145 -4.655 1.689 1.00 . A A . 3 DHA H 1 1
15 2665 1 1 4 DHA HB1 H 0.706 -6.668 -1.304 1.00 . A A . 3 DHA HB1 1 1
15 2666 1 1 4 DHA HB2 H 2.281 -5.701 -1.571 1.00 . A A . 3 DHA HB2 1 1
15 2667 1 1 4 DHA N N -0.072 -5.277 0.935 1.00 . A A . 3 DHA N 1 1
15 2668 1 1 4 DHA O O 1.690 -3.441 1.489 1.00 . A A . 3 DHA O 1 1
15 2669 1 1 5 ALA C C 4.197 -1.771 -1.017 1.00 . A A . 4 ALA C 1 1
15 2670 1 1 5 ALA CA C 4.026 -2.746 0.144 1.00 . A A . 4 ALA CA 1 1
15 2671 1 1 5 ALA CB C 5.375 -3.308 0.566 1.00 . A A . 4 ALA CB 1 1
15 2672 1 1 5 ALA H H 3.326 -4.393 -0.988 1.00 . A A . 4 ALA H 1 1
15 2673 1 1 5 ALA HA H 3.604 -2.216 0.986 1.00 . A A . 4 ALA HA 1 1
15 2674 1 1 5 ALA HB1 H 5.815 -3.847 -0.261 1.00 . A A . 4 ALA HB1 1 1
15 2675 1 1 5 ALA HB2 H 5.241 -3.979 1.401 1.00 . A A . 4 ALA HB2 1 1
15 2676 1 1 5 ALA HB3 H 6.028 -2.498 0.856 1.00 . A A . 4 ALA HB3 1 1
15 2677 1 1 5 ALA N N 3.117 -3.832 -0.212 1.00 . A A . 4 ALA N 1 1
15 2678 1 1 5 ALA O O 4.457 -2.184 -2.148 1.00 . A A . 4 ALA O 1 1
15 2679 1 1 6 SER C C 3.157 0.478 -2.808 1.00 . A A . 5 SER C 1 1
15 2680 1 1 6 SER CA C 4.197 0.586 -1.789 1.00 . A A . 5 SER CA 1 1
15 2681 1 1 6 SER CB C 5.630 0.559 -2.397 1.00 . A A . 5 SER CB 1 1
15 2682 1 1 6 SER H H 3.840 -0.215 0.192 1.00 . A A . 5 SER H 1 1
15 2683 1 1 6 SER HB2 H 5.767 -0.349 -2.966 1.00 . A A . 5 SER HB2 1 1
15 2684 1 1 6 SER HB3 H 5.764 1.413 -3.045 1.00 . A A . 5 SER HB3 1 1
15 2685 1 1 6 SER N N 4.049 -0.474 -0.729 1.00 . A A . 5 SER N 1 1
15 2686 1 1 7 . C C -0.133 1.137 -4.042 1.00 . A A . 6 BB9 C 1 1
15 2687 1 1 7 . CA C 1.236 0.696 -3.860 1.00 . A A . 6 BB9 CA 1 1
15 2688 1 1 7 . CB C 1.933 -0.071 -4.841 1.00 . A A . 6 BB9 CB 1 1
15 2689 1 1 7 . HB H 1.534 -0.395 -5.791 1.00 . A A . 6 BB9 HB 1 1
15 2690 1 1 7 . N N 1.960 0.972 -2.754 1.00 . A A . 6 BB9 N 1 1
15 2691 1 1 7 . O O -0.820 0.887 -5.032 1.00 . A A . 6 BB9 O 1 1
15 2692 1 1 7 . SG S 3.484 -0.385 -4.266 1.00 . A A . 6 BB9 SG 1 1
15 2693 1 1 8 THR C C -1.938 3.883 -2.642 1.00 . A A . 7 THR C 1 1
15 2694 1 1 8 THR CA C -1.936 2.395 -2.984 1.00 . A A . 7 THR CA 1 1
15 2695 1 1 8 THR CB C -2.813 1.636 -1.968 1.00 . A A . 7 THR CB 1 1
15 2696 1 1 8 THR CG2 C -2.175 1.628 -0.586 1.00 . A A . 7 THR CG2 1 1
15 2697 1 1 8 THR H H 0.027 2.044 -2.267 1.00 . A A . 7 THR H 1 1
15 2698 1 1 8 THR HA H -2.368 2.266 -3.965 1.00 . A A . 7 THR HA 1 1
15 2699 1 1 8 THR HB H -2.917 0.614 -2.302 1.00 . A A . 7 THR HB 1 1
15 2700 1 1 8 THR HG1 H -4.772 1.603 -2.191 1.00 . A A . 7 THR HG1 1 1
15 2701 1 1 8 THR HG21 H -2.147 2.635 -0.195 1.00 . A A . 7 THR HG21 1 1
15 2702 1 1 8 THR HG22 H -1.168 1.243 -0.656 1.00 . A A . 7 THR HG22 1 1
15 2703 1 1 8 THR HG23 H -2.755 1.002 0.076 1.00 . A A . 7 THR HG23 1 1
15 2704 1 1 8 THR N N -0.576 1.862 -3.018 1.00 . A A . 7 THR N 1 1
15 2705 1 1 8 THR O O -0.965 4.408 -2.100 1.00 . A A . 7 THR O 1 1
15 2706 1 1 8 THR OG1 O -4.112 2.233 -1.895 1.00 . A A . 7 THR OG1 1 1
15 2707 1 1 9 DBU C C -3.841 6.382 -1.465 1.00 . A A . 8 DBU C 1 1
15 2708 1 1 9 DBU CA C -3.239 5.997 -2.764 1.00 . A A . 8 DBU CA 1 1
15 2709 1 1 9 DBU CB C -2.917 6.926 -3.658 1.00 . A A . 8 DBU CB 1 1
15 2710 1 1 9 DBU CG C -2.292 6.592 -5.021 1.00 . A A . 8 DBU CG 1 1
15 2711 1 1 9 DBU HG1 H -1.351 6.084 -4.869 1.00 . A A . 8 DBU HG1 1 1
15 2712 1 1 9 DBU HG2 H -2.123 7.505 -5.573 1.00 . A A . 8 DBU HG2 1 1
15 2713 1 1 9 DBU HG3 H -2.962 5.953 -5.578 1.00 . A A . 8 DBU HG3 1 1
15 2714 1 1 9 DBU N N -3.039 4.557 -2.962 1.00 . A A . 8 DBU N 1 1
15 2715 1 1 10 . C C -5.103 5.433 1.732 1.00 . A A . 9 BB9 C 1 1
15 2716 1 1 10 . CA C -4.678 6.145 0.544 1.00 . A A . 9 BB9 CA 1 1
15 2717 1 1 10 . CB C -4.792 7.567 0.420 1.00 . A A . 9 BB9 CB 1 1
15 2718 1 1 10 . HB H -5.192 8.234 1.170 1.00 . A A . 9 BB9 HB 1 1
15 2719 1 1 10 . N N -4.141 5.534 -0.537 1.00 . A A . 9 BB9 N 1 1
15 2720 1 1 10 . O O -5.587 5.970 2.730 1.00 . A A . 9 BB9 O 1 1
15 2721 1 1 10 . SG S -4.198 8.023 -1.088 1.00 . A A . 9 BB9 SG 1 1
15 2722 1 1 11 . C C -4.068 3.001 3.643 1.00 . A A . 10 TS9 C 1 1
15 2723 1 1 11 . CA C -5.277 3.217 2.730 1.00 . A A . 10 TS9 CA 1 1
15 2724 1 1 11 . CB C -5.821 1.856 2.168 1.00 . A A . 10 TS9 CB 1 1
15 2725 1 1 11 . CD1 C -7.578 1.041 0.417 1.00 . A A . 10 TS9 CD1 1 1
15 2726 1 1 11 . CG1 C -7.093 2.175 1.310 1.00 . A A . 10 TS9 CG1 1 1
15 2727 1 1 11 . CG2 C -6.163 0.918 3.284 1.00 . A A . 10 TS9 CG2 1 1
15 2728 1 1 11 . H H -4.530 3.747 0.820 1.00 . A A . 10 TS9 H 1 1
15 2729 1 1 11 . HA H -6.062 3.695 3.298 1.00 . A A . 10 TS9 HA 1 1
15 2730 1 1 11 . HD11 H -8.565 1.274 0.043 1.00 . A A . 10 TS9 HD11 1 1
15 2731 1 1 11 . HD12 H -7.615 0.122 0.983 1.00 . A A . 10 TS9 HD12 1 1
15 2732 1 1 11 . HD13 H -6.898 0.924 -0.414 1.00 . A A . 10 TS9 HD13 1 1
15 2733 1 1 11 . HD2 H -8.164 3.478 2.337 1.00 . A A . 10 TS9 HD2 1 1
15 2734 1 1 11 . HG1 H -6.893 3.030 0.683 1.00 . A A . 10 TS9 HG1 1 1
15 2735 1 1 11 . HG21 H -5.259 0.606 3.787 1.00 . A A . 10 TS9 HG21 1 1
15 2736 1 1 11 . HG22 H -6.668 0.051 2.885 1.00 . A A . 10 TS9 HG22 1 1
15 2737 1 1 11 . HG23 H -6.809 1.417 3.989 1.00 . A A . 10 TS9 HG23 1 1
15 2738 1 1 11 . HG3 H -4.024 1.152 1.837 1.00 . A A . 10 TS9 HG3 1 1
15 2739 1 1 11 . N N -4.918 4.119 1.640 1.00 . A A . 10 TS9 N 1 1
15 2740 1 1 11 . OD2 O -8.129 2.522 2.239 1.00 . A A . 10 TS9 OD2 1 1
15 2741 1 1 11 . OG3 O -4.836 1.269 1.338 1.00 . A A . 10 TS9 OG3 1 1
15 2742 1 1 12 . C C -0.709 1.908 4.181 1.00 . A A . 11 BB9 C 1 1
15 2743 1 1 12 . CA C -2.056 2.430 4.306 1.00 . A A . 11 BB9 CA 1 1
15 2744 1 1 12 . CB C -2.571 2.923 5.545 1.00 . A A . 11 BB9 CB 1 1
15 2745 1 1 12 . HB H -2.033 2.957 6.482 1.00 . A A . 11 BB9 HB 1 1
15 2746 1 1 12 . N N -2.932 2.497 3.275 1.00 . A A . 11 BB9 N 1 1
15 2747 1 1 12 . O O 0.101 1.853 5.108 1.00 . A A . 11 BB9 O 1 1
15 2748 1 1 12 . SG S -4.154 3.441 5.302 1.00 . A A . 11 BB9 SG 1 1
15 2749 1 1 13 THR C C 1.470 1.649 1.403 1.00 . A A . 12 THR C 1 1
15 2750 1 1 13 THR CA C 0.888 0.929 2.619 1.00 . A A . 12 THR CA 1 1
15 2751 1 1 13 THR CB C 0.819 -0.594 2.378 1.00 . A A . 12 THR CB 1 1
15 2752 1 1 13 THR CG2 C 0.421 -1.335 3.645 1.00 . A A . 12 THR CG2 1 1
15 2753 1 1 13 THR H H -1.114 1.532 2.257 1.00 . A A . 12 THR H 1 1
15 2754 1 1 13 THR HA H 1.538 1.096 3.465 1.00 . A A . 12 THR HA 1 1
15 2755 1 1 13 THR HB H 1.786 -0.953 2.051 1.00 . A A . 12 THR HB 1 1
15 2756 1 1 13 THR HG21 H -0.561 -1.012 3.958 1.00 . A A . 12 THR HG21 1 1
15 2757 1 1 13 THR HG22 H 1.137 -1.121 4.426 1.00 . A A . 12 THR HG22 1 1
15 2758 1 1 13 THR HG23 H 0.407 -2.397 3.451 1.00 . A A . 12 THR HG23 1 1
15 2759 1 1 13 THR N N -0.425 1.478 2.953 1.00 . A A . 12 THR N 1 1
15 2760 1 1 13 THR OG1 O -0.218 -0.909 1.365 1.00 . A A . 12 THR OG1 1 1
15 2761 1 1 14 . C C 4.108 1.953 -1.017 1.00 . A A . 13 BB9 C 1 1
15 2762 1 1 14 . CA C 2.848 2.157 -0.223 1.00 . A A . 13 BB9 CA 1 1
15 2763 1 1 14 . CB C 1.847 3.154 -0.456 1.00 . A A . 13 BB9 CB 1 1
15 2764 1 1 14 . HB H 1.867 3.897 -1.241 1.00 . A A . 13 BB9 HB 1 1
15 2765 1 1 14 . N N 2.587 1.346 0.825 1.00 . A A . 13 BB9 N 1 1
15 2766 1 1 14 . SG S 0.633 2.976 0.699 1.00 . A A . 13 BB9 SG 1 1
15 2767 1 1 15 . C C 7.308 1.707 0.875 1.00 . A A . 14 MH6 C 1 1
15 2768 1 1 15 . CA C 6.298 1.490 -0.184 1.00 . A A . 14 MH6 CA 1 1
15 2769 1 1 15 . CB C 6.682 0.604 -1.293 1.00 . A A . 14 MH6 CB 1 1
15 2770 1 1 15 . HB2 H 6.821 -0.394 -0.913 1.00 . A A . 14 MH6 HB2 1 1
15 2771 1 1 15 . HB3 H 7.612 0.949 -1.725 1.00 . A A . 14 MH6 HB3 1 1
15 2772 1 1 15 . N N 5.180 2.103 -0.018 1.00 . A A . 14 MH6 N 1 1
15 2773 1 1 16 . C C 10.574 1.102 2.162 1.00 . A A . 15 BB9 C 1 1
15 2774 1 1 16 . CA C 9.213 1.544 1.936 1.00 . A A . 15 BB9 CA 1 1
15 2775 1 1 16 . CB C 8.521 2.399 2.850 1.00 . A A . 15 BB9 CB 1 1
15 2776 1 1 16 . HB H 8.921 2.793 3.772 1.00 . A A . 15 BB9 HB 1 1
15 2777 1 1 16 . N N 8.490 1.188 0.850 1.00 . A A . 15 BB9 N 1 1
15 2778 1 1 16 . O O 11.250 1.410 3.142 1.00 . A A . 15 BB9 O 1 1
15 2779 1 1 16 . SG S 6.974 2.689 2.245 1.00 . A A . 15 BB9 SG 1 1
15 2780 1 1 17 DHA C C 12.511 -1.108 -0.125 1.00 . A A . 16 DHA C 1 1
15 2781 1 1 17 DHA CA C 12.361 -0.288 1.073 1.00 . A A . 16 DHA CA 1 1
15 2782 1 1 17 DHA CB C 13.351 -0.131 1.945 1.00 . A A . 16 DHA CB 1 1
15 2783 1 1 17 DHA H H 10.386 0.125 0.454 1.00 . A A . 16 DHA H 1 1
15 2784 1 1 17 DHA HB1 H 13.208 0.482 2.821 1.00 . A A . 16 DHA HB1 1 1
15 2785 1 1 17 DHA HB2 H 14.299 -0.615 1.783 1.00 . A A . 16 DHA HB2 1 1
15 2786 1 1 17 DHA N N 11.019 0.316 1.177 1.00 . A A . 16 DHA N 1 1
15 2787 1 1 17 DHA O O 11.536 -1.192 -0.872 1.00 . A A . 16 DHA O 1 1
15 2788 1 1 18 NH2 HN1 H 13.741 -2.275 -1.188 1.00 . A A . 17 NH2 HN1 1 1
15 2789 1 1 18 NH2 HN2 H 14.409 -1.635 0.241 1.00 . A A . 17 NH2 HN2 1 1
15 2790 1 1 18 NH2 N N 13.661 -1.730 -0.379 1.00 . A A . 17 NH2 N 1 1
16 2791 1 1 1 QUA C10 C -3.092 -2.447 -2.304 1.00 . A A . 0 QUA C10 1 1
16 2792 1 1 1 QUA C11 C 0.159 -1.215 0.124 1.00 . A A . 0 QUA C11 1 1
16 2793 1 1 1 QUA C13 C -1.522 -2.883 -4.274 1.00 . A A . 0 QUA C13 1 1
16 2794 1 1 1 QUA C14 C -1.429 -4.401 -4.351 1.00 . A A . 0 QUA C14 1 1
16 2795 1 1 1 QUA C2 C -1.004 -1.643 -0.716 1.00 . A A . 0 QUA C2 1 1
16 2796 1 1 1 QUA C3 C -0.736 -2.037 -2.021 1.00 . A A . 0 QUA C3 1 1
16 2797 1 1 1 QUA C4 C -1.793 -2.447 -2.835 1.00 . A A . 0 QUA C4 1 1
16 2798 1 1 1 QUA C5 C -4.269 -2.866 -3.084 1.00 . A A . 0 QUA C5 1 1
16 2799 1 1 1 QUA C6 C -5.396 -3.166 -2.512 1.00 . A A . 0 QUA C6 1 1
16 2800 1 1 1 QUA C7 C -5.574 -3.107 -0.990 1.00 . A A . 0 QUA C7 1 1
16 2801 1 1 1 QUA C8 C -4.655 -2.021 -0.367 1.00 . A A . 0 QUA C8 1 1
16 2802 1 1 1 QUA C9 C -3.263 -2.039 -0.991 1.00 . A A . 0 QUA C9 1 1
16 2803 1 1 1 QUA H13 H -2.333 -2.562 -4.908 1.00 . A A . 0 QUA H13 1 1
16 2804 1 1 1 QUA H141 H -1.306 -4.702 -5.381 1.00 . A A . 0 QUA H141 1 1
16 2805 1 1 1 QUA H142 H -2.332 -4.839 -3.952 1.00 . A A . 0 QUA H142 1 1
16 2806 1 1 1 QUA H143 H -0.580 -4.738 -3.775 1.00 . A A . 0 QUA H143 1 1
16 2807 1 1 1 QUA H15 H 0.441 -2.829 -4.461 1.00 . A A . 0 QUA H15 1 1
16 2808 1 1 1 QUA H16 H -6.045 -0.825 -1.093 1.00 . A A . 0 QUA H16 1 1
16 2809 1 1 1 QUA HC3 H 0.276 -2.025 -2.401 1.00 . A A . 0 QUA HC3 1 1
16 2810 1 1 1 QUA HC5 H -4.198 -2.926 -4.159 1.00 . A A . 0 QUA HC5 1 1
16 2811 1 1 1 QUA HC6 H -6.231 -3.468 -3.126 1.00 . A A . 0 QUA HC6 1 1
16 2812 1 1 1 QUA HC71 H -6.601 -2.873 -0.754 1.00 . A A . 0 QUA HC71 1 1
16 2813 1 1 1 QUA HC8 H -4.573 -2.213 0.692 1.00 . A A . 0 QUA HC8 1 1
16 2814 1 1 1 QUA N1 N -2.252 -1.634 -0.176 1.00 . A A . 0 QUA N1 1 1
16 2815 1 1 1 QUA O12 O 1.314 -1.171 -0.297 1.00 . A A . 0 QUA O12 1 1
16 2816 1 1 1 QUA O15 O -0.304 -2.308 -4.766 1.00 . A A . 0 QUA O15 1 1
16 2817 1 1 1 QUA O16 O -5.261 -0.737 -0.545 1.00 . A A . 0 QUA O16 1 1
16 2818 1 1 2 ILE C C -4.416 -5.041 1.803 1.00 . A A . 1 ILE C 1 1
16 2819 1 1 2 ILE CA C -5.633 -4.653 0.966 1.00 . A A . 1 ILE CA 1 1
16 2820 1 1 2 ILE CB C -6.727 -5.727 1.135 1.00 . A A . 1 ILE CB 1 1
16 2821 1 1 2 ILE CD1 C -7.248 -8.178 0.650 1.00 . A A . 1 ILE CD1 1 1
16 2822 1 1 2 ILE CG1 C -6.381 -6.980 0.321 1.00 . A A . 1 ILE CG1 1 1
16 2823 1 1 2 ILE CG2 C -8.080 -5.169 0.714 1.00 . A A . 1 ILE CG2 1 1
16 2824 1 1 2 ILE H H -4.307 -4.653 -0.582 1.00 . A A . 1 ILE H 1 1
16 2825 1 1 2 ILE HA H -6.021 -3.713 1.332 1.00 . A A . 1 ILE HA 1 1
16 2826 1 1 2 ILE HB H -6.784 -5.990 2.181 1.00 . A A . 1 ILE HB 1 1
16 2827 1 1 2 ILE HD11 H -7.219 -8.362 1.713 1.00 . A A . 1 ILE HD11 1 1
16 2828 1 1 2 ILE HD12 H -6.876 -9.046 0.124 1.00 . A A . 1 ILE HD12 1 1
16 2829 1 1 2 ILE HD13 H -8.266 -7.983 0.346 1.00 . A A . 1 ILE HD13 1 1
16 2830 1 1 2 ILE HG12 H -6.506 -6.762 -0.729 1.00 . A A . 1 ILE HG12 1 1
16 2831 1 1 2 ILE HG13 H -5.353 -7.252 0.507 1.00 . A A . 1 ILE HG13 1 1
16 2832 1 1 2 ILE HG21 H -8.276 -4.256 1.255 1.00 . A A . 1 ILE HG21 1 1
16 2833 1 1 2 ILE HG22 H -8.853 -5.891 0.934 1.00 . A A . 1 ILE HG22 1 1
16 2834 1 1 2 ILE HG23 H -8.070 -4.964 -0.346 1.00 . A A . 1 ILE HG23 1 1
16 2835 1 1 2 ILE N N -5.264 -4.473 -0.468 1.00 . A A . 1 ILE N 1 1
16 2836 1 1 2 ILE O O -4.395 -4.842 3.018 1.00 . A A . 1 ILE O 1 1
16 2837 1 1 3 ALA C C -1.027 -6.116 0.809 1.00 . A A . 2 ALA C 1 1
16 2838 1 1 3 ALA CA C -2.171 -5.996 1.809 1.00 . A A . 2 ALA CA 1 1
16 2839 1 1 3 ALA CB C -2.368 -7.313 2.546 1.00 . A A . 2 ALA CB 1 1
16 2840 1 1 3 ALA H H -3.492 -5.743 0.175 1.00 . A A . 2 ALA H 1 1
16 2841 1 1 3 ALA HA H -1.924 -5.235 2.535 1.00 . A A . 2 ALA HA 1 1
16 2842 1 1 3 ALA HB1 H -3.165 -7.205 3.268 1.00 . A A . 2 ALA HB1 1 1
16 2843 1 1 3 ALA HB2 H -1.455 -7.578 3.057 1.00 . A A . 2 ALA HB2 1 1
16 2844 1 1 3 ALA HB3 H -2.624 -8.088 1.839 1.00 . A A . 2 ALA HB3 1 1
16 2845 1 1 3 ALA N N -3.406 -5.597 1.140 1.00 . A A . 2 ALA N 1 1
16 2846 1 1 3 ALA O O -1.065 -6.962 -0.085 1.00 . A A . 2 ALA O 1 1
16 2847 1 1 4 DHA C C 2.063 -4.060 0.520 1.00 . A A . 3 DHA C 1 1
16 2848 1 1 4 DHA CA C 1.176 -5.137 0.112 1.00 . A A . 3 DHA CA 1 1
16 2849 1 1 4 DHA CB C 1.460 -5.897 -0.936 1.00 . A A . 3 DHA CB 1 1
16 2850 1 1 4 DHA H H -0.079 -4.652 1.739 1.00 . A A . 3 DHA H 1 1
16 2851 1 1 4 DHA HB1 H 0.793 -6.691 -1.229 1.00 . A A . 3 DHA HB1 1 1
16 2852 1 1 4 DHA HB2 H 2.363 -5.720 -1.502 1.00 . A A . 3 DHA HB2 1 1
16 2853 1 1 4 DHA N N -0.016 -5.259 0.972 1.00 . A A . 3 DHA N 1 1
16 2854 1 1 4 DHA O O 1.730 -3.402 1.506 1.00 . A A . 3 DHA O 1 1
16 2855 1 1 5 ALA C C 4.230 -1.759 -1.007 1.00 . A A . 4 ALA C 1 1
16 2856 1 1 5 ALA CA C 4.073 -2.722 0.166 1.00 . A A . 4 ALA CA 1 1
16 2857 1 1 5 ALA CB C 5.429 -3.267 0.589 1.00 . A A . 4 ALA CB 1 1
16 2858 1 1 5 ALA H H 3.393 -4.396 -0.937 1.00 . A A . 4 ALA H 1 1
16 2859 1 1 5 ALA HA H 3.648 -2.188 1.003 1.00 . A A . 4 ALA HA 1 1
16 2860 1 1 5 ALA HB1 H 5.901 -3.751 -0.253 1.00 . A A . 4 ALA HB1 1 1
16 2861 1 1 5 ALA HB2 H 5.295 -3.984 1.387 1.00 . A A . 4 ALA HB2 1 1
16 2862 1 1 5 ALA HB3 H 6.051 -2.457 0.934 1.00 . A A . 4 ALA HB3 1 1
16 2863 1 1 5 ALA N N 3.173 -3.820 -0.175 1.00 . A A . 4 ALA N 1 1
16 2864 1 1 5 ALA O O 4.506 -2.179 -2.131 1.00 . A A . 4 ALA O 1 1
16 2865 1 1 6 SER C C 3.143 0.475 -2.816 1.00 . A A . 5 SER C 1 1
16 2866 1 1 6 SER CA C 4.189 0.591 -1.803 1.00 . A A . 5 SER CA 1 1
16 2867 1 1 6 SER CB C 5.618 0.573 -2.416 1.00 . A A . 5 SER CB 1 1
16 2868 1 1 6 SER H H 3.830 -0.199 0.184 1.00 . A A . 5 SER H 1 1
16 2869 1 1 6 SER HB2 H 5.757 -0.328 -2.994 1.00 . A A . 5 SER HB2 1 1
16 2870 1 1 6 SER HB3 H 5.747 1.433 -3.057 1.00 . A A . 5 SER HB3 1 1
16 2871 1 1 6 SER N N 4.052 -0.464 -0.733 1.00 . A A . 5 SER N 1 1
16 2872 1 1 7 . C C -0.134 1.161 -4.072 1.00 . A A . 6 BB9 C 1 1
16 2873 1 1 7 . CA C 1.226 0.701 -3.873 1.00 . A A . 6 BB9 CA 1 1
16 2874 1 1 7 . CB C 1.908 -0.105 -4.832 1.00 . A A . 6 BB9 CB 1 1
16 2875 1 1 7 . HB H 1.501 -0.447 -5.773 1.00 . A A . 6 BB9 HB 1 1
16 2876 1 1 7 . N N 1.956 0.994 -2.775 1.00 . A A . 6 BB9 N 1 1
16 2877 1 1 7 . O O -0.823 0.898 -5.059 1.00 . A A . 6 BB9 O 1 1
16 2878 1 1 7 . SG S 3.451 -0.433 -4.249 1.00 . A A . 6 BB9 SG 1 1
16 2879 1 1 8 THR C C -1.911 3.953 -2.696 1.00 . A A . 7 THR C 1 1
16 2880 1 1 8 THR CA C -1.924 2.469 -3.054 1.00 . A A . 7 THR CA 1 1
16 2881 1 1 8 THR CB C -2.830 1.713 -2.060 1.00 . A A . 7 THR CB 1 1
16 2882 1 1 8 THR CG2 C -2.199 1.661 -0.675 1.00 . A A . 7 THR CG2 1 1
16 2883 1 1 8 THR H H 0.028 2.106 -2.316 1.00 . A A . 7 THR H 1 1
16 2884 1 1 8 THR HA H -2.341 2.354 -4.044 1.00 . A A . 7 THR HA 1 1
16 2885 1 1 8 THR HB H -2.960 0.701 -2.415 1.00 . A A . 7 THR HB 1 1
16 2886 1 1 8 THR HG1 H -4.303 2.790 -2.812 1.00 . A A . 7 THR HG1 1 1
16 2887 1 1 8 THR HG21 H -2.784 1.017 -0.037 1.00 . A A . 7 THR HG21 1 1
16 2888 1 1 8 THR HG22 H -2.172 2.655 -0.254 1.00 . A A . 7 THR HG22 1 1
16 2889 1 1 8 THR HG23 H -1.193 1.276 -0.751 1.00 . A A . 7 THR HG23 1 1
16 2890 1 1 8 THR N N -0.573 1.916 -3.066 1.00 . A A . 7 THR N 1 1
16 2891 1 1 8 THR O O -0.919 4.469 -2.183 1.00 . A A . 7 THR O 1 1
16 2892 1 1 8 THR OG1 O -4.113 2.347 -1.982 1.00 . A A . 7 THR OG1 1 1
16 2893 1 1 9 DBU C C -3.801 6.419 -1.416 1.00 . A A . 8 DBU C 1 1
16 2894 1 1 9 DBU CA C -3.218 6.066 -2.733 1.00 . A A . 8 DBU CA 1 1
16 2895 1 1 9 DBU CB C -2.909 7.019 -3.608 1.00 . A A . 8 DBU CB 1 1
16 2896 1 1 9 DBU CG C -2.302 6.723 -4.987 1.00 . A A . 8 DBU CG 1 1
16 2897 1 1 9 DBU HG1 H -2.144 7.651 -5.517 1.00 . A A . 8 DBU HG1 1 1
16 2898 1 1 9 DBU HG2 H -2.978 6.098 -5.551 1.00 . A A . 8 DBU HG2 1 1
16 2899 1 1 9 DBU HG3 H -1.358 6.214 -4.864 1.00 . A A . 8 DBU HG3 1 1
16 2900 1 1 9 DBU N N -3.021 4.633 -2.971 1.00 . A A . 8 DBU N 1 1
16 2901 1 1 10 . C C -5.085 5.384 1.748 1.00 . A A . 9 BB9 C 1 1
16 2902 1 1 10 . CA C -4.637 6.129 0.587 1.00 . A A . 9 BB9 CA 1 1
16 2903 1 1 10 . CB C -4.697 7.557 0.525 1.00 . A A . 9 BB9 CB 1 1
16 2904 1 1 10 . HB H -5.067 8.207 1.303 1.00 . A A . 9 BB9 HB 1 1
16 2905 1 1 10 . N N -4.128 5.543 -0.523 1.00 . A A . 9 BB9 N 1 1
16 2906 1 1 10 . O O -5.549 5.894 2.767 1.00 . A A . 9 BB9 O 1 1
16 2907 1 1 10 . SG S -4.093 8.054 -0.967 1.00 . A A . 9 BB9 SG 1 1
16 2908 1 1 11 . C C -4.111 2.930 3.594 1.00 . A A . 10 TS9 C 1 1
16 2909 1 1 11 . CA C -5.308 3.139 2.664 1.00 . A A . 10 TS9 CA 1 1
16 2910 1 1 11 . CB C -5.817 1.783 2.060 1.00 . A A . 10 TS9 CB 1 1
16 2911 1 1 11 . CD1 C -7.656 0.978 0.385 1.00 . A A . 10 TS9 CD1 1 1
16 2912 1 1 11 . CG1 C -7.163 2.081 1.313 1.00 . A A . 10 TS9 CG1 1 1
16 2913 1 1 11 . CG2 C -6.025 0.761 3.134 1.00 . A A . 10 TS9 CG2 1 1
16 2914 1 1 11 . H H -4.587 3.718 0.760 1.00 . A A . 10 TS9 H 1 1
16 2915 1 1 11 . HA H -6.113 3.590 3.228 1.00 . A A . 10 TS9 HA 1 1
16 2916 1 1 11 . HD11 H -8.641 1.228 0.022 1.00 . A A . 10 TS9 HD11 1 1
16 2917 1 1 11 . HD12 H -7.698 0.042 0.924 1.00 . A A . 10 TS9 HD12 1 1
16 2918 1 1 11 . HD13 H -6.979 0.882 -0.450 1.00 . A A . 10 TS9 HD13 1 1
16 2919 1 1 11 . HD2 H -8.733 3.020 2.056 1.00 . A A . 10 TS9 HD2 1 1
16 2920 1 1 11 . HG1 H -7.053 2.982 0.731 1.00 . A A . 10 TS9 HG1 1 1
16 2921 1 1 11 . HG21 H -6.554 1.210 3.962 1.00 . A A . 10 TS9 HG21 1 1
16 2922 1 1 11 . HG22 H -5.068 0.394 3.473 1.00 . A A . 10 TS9 HG22 1 1
16 2923 1 1 11 . HG23 H -6.606 -0.060 2.742 1.00 . A A . 10 TS9 HG23 1 1
16 2924 1 1 11 . HG3 H -5.038 1.691 0.267 1.00 . A A . 10 TS9 HG3 1 1
16 2925 1 1 11 . N N -4.945 4.070 1.602 1.00 . A A . 10 TS9 N 1 1
16 2926 1 1 11 . OD2 O -8.143 2.314 2.333 1.00 . A A . 10 TS9 OD2 1 1
16 2927 1 1 11 . OG3 O -4.865 1.306 1.129 1.00 . A A . 10 TS9 OG3 1 1
16 2928 1 1 12 . C C -0.748 1.877 4.166 1.00 . A A . 11 BB9 C 1 1
16 2929 1 1 12 . CA C -2.103 2.380 4.279 1.00 . A A . 11 BB9 CA 1 1
16 2930 1 1 12 . CB C -2.639 2.855 5.516 1.00 . A A . 11 BB9 CB 1 1
16 2931 1 1 12 . HB H -2.115 2.887 6.460 1.00 . A A . 11 BB9 HB 1 1
16 2932 1 1 12 . N N -2.965 2.444 3.238 1.00 . A A . 11 BB9 N 1 1
16 2933 1 1 12 . O O 0.049 1.810 5.101 1.00 . A A . 11 BB9 O 1 1
16 2934 1 1 12 . SG S -4.227 3.354 5.256 1.00 . A A . 11 BB9 SG 1 1
16 2935 1 1 13 THR C C 1.458 1.660 1.386 1.00 . A A . 12 THR C 1 1
16 2936 1 1 13 THR CA C 0.876 0.944 2.602 1.00 . A A . 12 THR CA 1 1
16 2937 1 1 13 THR CB C 0.815 -0.579 2.368 1.00 . A A . 12 THR CB 1 1
16 2938 1 1 13 THR CG2 C 0.428 -1.316 3.639 1.00 . A A . 12 THR CG2 1 1
16 2939 1 1 13 THR H H -1.117 1.563 2.223 1.00 . A A . 12 THR H 1 1
16 2940 1 1 13 THR HA H 1.521 1.119 3.450 1.00 . A A . 12 THR HA 1 1
16 2941 1 1 13 THR HB H 1.782 -0.934 2.038 1.00 . A A . 12 THR HB 1 1
16 2942 1 1 13 THR HG21 H -0.559 -1.005 3.950 1.00 . A A . 12 THR HG21 1 1
16 2943 1 1 13 THR HG22 H 1.139 -1.088 4.419 1.00 . A A . 12 THR HG22 1 1
16 2944 1 1 13 THR HG23 H 0.428 -2.380 3.453 1.00 . A A . 12 THR HG23 1 1
16 2945 1 1 13 THR N N -0.441 1.486 2.929 1.00 . A A . 12 THR N 1 1
16 2946 1 1 13 THR OG1 O -0.226 -0.901 1.360 1.00 . A A . 12 THR OG1 1 1
16 2947 1 1 14 . C C 4.101 1.957 -1.030 1.00 . A A . 13 BB9 C 1 1
16 2948 1 1 14 . CA C 2.838 2.163 -0.240 1.00 . A A . 13 BB9 CA 1 1
16 2949 1 1 14 . CB C 1.837 3.155 -0.481 1.00 . A A . 13 BB9 CB 1 1
16 2950 1 1 14 . HB H 1.857 3.893 -1.270 1.00 . A A . 13 BB9 HB 1 1
16 2951 1 1 14 . N N 2.577 1.356 0.812 1.00 . A A . 13 BB9 N 1 1
16 2952 1 1 14 . SG S 0.621 2.981 0.672 1.00 . A A . 13 BB9 SG 1 1
16 2953 1 1 15 . C C 7.296 1.690 0.866 1.00 . A A . 14 MH6 C 1 1
16 2954 1 1 15 . CA C 6.290 1.487 -0.198 1.00 . A A . 14 MH6 CA 1 1
16 2955 1 1 15 . CB C 6.676 0.613 -1.318 1.00 . A A . 14 MH6 CB 1 1
16 2956 1 1 15 . HB2 H 6.823 -0.388 -0.948 1.00 . A A . 14 MH6 HB2 1 1
16 2957 1 1 15 . HB3 H 7.600 0.969 -1.750 1.00 . A A . 14 MH6 HB3 1 1
16 2958 1 1 15 . N N 5.170 2.097 -0.027 1.00 . A A . 14 MH6 N 1 1
16 2959 1 1 16 . C C 10.548 1.069 2.175 1.00 . A A . 15 BB9 C 1 1
16 2960 1 1 16 . CA C 9.193 1.511 1.935 1.00 . A A . 15 BB9 CA 1 1
16 2961 1 1 16 . CB C 8.505 2.361 2.849 1.00 . A A . 15 BB9 CB 1 1
16 2962 1 1 16 . HB H 8.910 2.742 3.774 1.00 . A A . 15 BB9 HB 1 1
16 2963 1 1 16 . N N 8.476 1.165 0.843 1.00 . A A . 15 BB9 N 1 1
16 2964 1 1 16 . O O 11.209 1.381 3.164 1.00 . A A . 15 BB9 O 1 1
16 2965 1 1 16 . SG S 6.962 2.665 2.243 1.00 . A A . 15 BB9 SG 1 1
16 2966 1 1 17 DHA C C 12.547 -1.154 -0.030 1.00 . A A . 16 DHA C 1 1
16 2967 1 1 17 DHA CA C 12.352 -0.312 1.135 1.00 . A A . 16 DHA CA 1 1
16 2968 1 1 17 DHA CB C 13.324 -0.132 2.016 1.00 . A A . 16 DHA CB 1 1
16 2969 1 1 17 DHA H H 10.386 0.075 0.476 1.00 . A A . 16 DHA H 1 1
16 2970 1 1 17 DHA HB1 H 13.167 0.494 2.876 1.00 . A A . 16 DHA HB1 1 1
16 2971 1 1 17 DHA HB2 H 14.274 -0.611 1.872 1.00 . A A . 16 DHA HB2 1 1
16 2972 1 1 17 DHA N N 11.007 0.279 1.205 1.00 . A A . 16 DHA N 1 1
16 2973 1 1 17 DHA O O 11.602 -1.280 -0.808 1.00 . A A . 16 DHA O 1 1
16 2974 1 1 18 NH2 HN1 H 13.855 -2.312 -1.001 1.00 . A A . 17 NH2 HN1 1 1
16 2975 1 1 18 NH2 HN2 H 14.437 -1.606 0.441 1.00 . A A . 17 NH2 HN2 1 1
16 2976 1 1 18 NH2 N N 13.721 -1.746 -0.214 1.00 . A A . 17 NH2 N 1 1
17 2977 1 1 1 QUA C10 C -3.092 -2.429 -2.274 1.00 . A A . 0 QUA C10 1 1
17 2978 1 1 1 QUA C11 C 0.165 -1.212 0.151 1.00 . A A . 0 QUA C11 1 1
17 2979 1 1 1 QUA C13 C -1.537 -2.765 -4.276 1.00 . A A . 0 QUA C13 1 1
17 2980 1 1 1 QUA C14 C -1.413 -4.276 -4.402 1.00 . A A . 0 QUA C14 1 1
17 2981 1 1 1 QUA C2 C -0.999 -1.637 -0.686 1.00 . A A . 0 QUA C2 1 1
17 2982 1 1 1 QUA C3 C -0.741 -1.980 -2.006 1.00 . A A . 0 QUA C3 1 1
17 2983 1 1 1 QUA C4 C -1.799 -2.384 -2.820 1.00 . A A . 0 QUA C4 1 1
17 2984 1 1 1 QUA C5 C -4.269 -2.842 -3.055 1.00 . A A . 0 QUA C5 1 1
17 2985 1 1 1 QUA C6 C -5.388 -3.171 -2.483 1.00 . A A . 0 QUA C6 1 1
17 2986 1 1 1 QUA C7 C -5.561 -3.157 -0.959 1.00 . A A . 0 QUA C7 1 1
17 2987 1 1 1 QUA C8 C -4.633 -2.100 -0.299 1.00 . A A . 0 QUA C8 1 1
17 2988 1 1 1 QUA C9 C -3.252 -2.069 -0.946 1.00 . A A . 0 QUA C9 1 1
17 2989 1 1 1 QUA H13 H -2.360 -2.440 -4.891 1.00 . A A . 0 QUA H13 1 1
17 2990 1 1 1 QUA H141 H -0.573 -4.618 -3.817 1.00 . A A . 0 QUA H141 1 1
17 2991 1 1 1 QUA H142 H -1.262 -4.539 -5.438 1.00 . A A . 0 QUA H142 1 1
17 2992 1 1 1 QUA H143 H -2.317 -4.743 -4.040 1.00 . A A . 0 QUA H143 1 1
17 2993 1 1 1 QUA H15 H -0.549 -1.314 -5.177 1.00 . A A . 0 QUA H15 1 1
17 2994 1 1 1 QUA H16 H -5.718 -0.625 0.428 1.00 . A A . 0 QUA H16 1 1
17 2995 1 1 1 QUA HC3 H 0.266 -1.935 -2.398 1.00 . A A . 0 QUA HC3 1 1
17 2996 1 1 1 QUA HC5 H -4.208 -2.871 -4.131 1.00 . A A . 0 QUA HC5 1 1
17 2997 1 1 1 QUA HC6 H -6.223 -3.465 -3.100 1.00 . A A . 0 QUA HC6 1 1
17 2998 1 1 1 QUA HC71 H -6.584 -2.922 -0.714 1.00 . A A . 0 QUA HC71 1 1
17 2999 1 1 1 QUA HC8 H -4.529 -2.352 0.746 1.00 . A A . 0 QUA HC8 1 1
17 3000 1 1 1 QUA N1 N -2.239 -1.673 -0.131 1.00 . A A . 0 QUA N1 1 1
17 3001 1 1 1 QUA O12 O 1.317 -1.147 -0.280 1.00 . A A . 0 QUA O12 1 1
17 3002 1 1 1 QUA O15 O -0.336 -2.151 -4.760 1.00 . A A . 0 QUA O15 1 1
17 3003 1 1 1 QUA O16 O -5.251 -0.814 -0.389 1.00 . A A . 0 QUA O16 1 1
17 3004 1 1 2 ILE C C -4.419 -5.165 1.768 1.00 . A A . 1 ILE C 1 1
17 3005 1 1 2 ILE CA C -5.637 -4.769 0.940 1.00 . A A . 1 ILE CA 1 1
17 3006 1 1 2 ILE CB C -6.720 -5.861 1.071 1.00 . A A . 1 ILE CB 1 1
17 3007 1 1 2 ILE CD1 C -7.233 -8.281 0.435 1.00 . A A . 1 ILE CD1 1 1
17 3008 1 1 2 ILE CG1 C -6.387 -7.054 0.165 1.00 . A A . 1 ILE CG1 1 1
17 3009 1 1 2 ILE CG2 C -8.089 -5.289 0.730 1.00 . A A . 1 ILE CG2 1 1
17 3010 1 1 2 ILE H H -4.308 -4.725 -0.603 1.00 . A A . 1 ILE H 1 1
17 3011 1 1 2 ILE HA H -6.040 -3.843 1.332 1.00 . A A . 1 ILE HA 1 1
17 3012 1 1 2 ILE HB H -6.742 -6.194 2.098 1.00 . A A . 1 ILE HB 1 1
17 3013 1 1 2 ILE HD11 H -6.936 -9.077 -0.233 1.00 . A A . 1 ILE HD11 1 1
17 3014 1 1 2 ILE HD12 H -8.274 -8.047 0.272 1.00 . A A . 1 ILE HD12 1 1
17 3015 1 1 2 ILE HD13 H -7.092 -8.599 1.458 1.00 . A A . 1 ILE HD13 1 1
17 3016 1 1 2 ILE HG12 H -6.540 -6.768 -0.864 1.00 . A A . 1 ILE HG12 1 1
17 3017 1 1 2 ILE HG13 H -5.351 -7.327 0.307 1.00 . A A . 1 ILE HG13 1 1
17 3018 1 1 2 ILE HG21 H -8.101 -4.971 -0.302 1.00 . A A . 1 ILE HG21 1 1
17 3019 1 1 2 ILE HG22 H -8.295 -4.444 1.370 1.00 . A A . 1 ILE HG22 1 1
17 3020 1 1 2 ILE HG23 H -8.846 -6.046 0.882 1.00 . A A . 1 ILE HG23 1 1
17 3021 1 1 2 ILE N N -5.264 -4.541 -0.486 1.00 . A A . 1 ILE N 1 1
17 3022 1 1 2 ILE O O -4.383 -4.953 2.980 1.00 . A A . 1 ILE O 1 1
17 3023 1 1 3 ALA C C -1.035 -6.237 0.764 1.00 . A A . 2 ALA C 1 1
17 3024 1 1 3 ALA CA C -2.186 -6.150 1.763 1.00 . A A . 2 ALA CA 1 1
17 3025 1 1 3 ALA CB C -2.382 -7.485 2.465 1.00 . A A . 2 ALA CB 1 1
17 3026 1 1 3 ALA H H -3.521 -5.900 0.138 1.00 . A A . 2 ALA H 1 1
17 3027 1 1 3 ALA HA H -1.947 -5.407 2.509 1.00 . A A . 2 ALA HA 1 1
17 3028 1 1 3 ALA HB1 H -1.470 -7.761 2.974 1.00 . A A . 2 ALA HB1 1 1
17 3029 1 1 3 ALA HB2 H -2.632 -8.243 1.737 1.00 . A A . 2 ALA HB2 1 1
17 3030 1 1 3 ALA HB3 H -3.184 -7.399 3.184 1.00 . A A . 2 ALA HB3 1 1
17 3031 1 1 3 ALA N N -3.422 -5.742 1.101 1.00 . A A . 2 ALA N 1 1
17 3032 1 1 3 ALA O O -1.018 -7.117 -0.096 1.00 . A A . 2 ALA O 1 1
17 3033 1 1 4 DHA C C 1.994 -4.087 0.485 1.00 . A A . 3 DHA C 1 1
17 3034 1 1 4 DHA CA C 1.109 -5.149 0.035 1.00 . A A . 3 DHA CA 1 1
17 3035 1 1 4 DHA CB C 1.389 -5.860 -1.049 1.00 . A A . 3 DHA CB 1 1
17 3036 1 1 4 DHA H H -0.173 -4.693 1.648 1.00 . A A . 3 DHA H 1 1
17 3037 1 1 4 DHA HB1 H 0.723 -6.643 -1.373 1.00 . A A . 3 DHA HB1 1 1
17 3038 1 1 4 DHA HB2 H 2.288 -5.654 -1.611 1.00 . A A . 3 DHA HB2 1 1
17 3039 1 1 4 DHA N N -0.076 -5.316 0.898 1.00 . A A . 3 DHA N 1 1
17 3040 1 1 4 DHA O O 1.666 -3.475 1.501 1.00 . A A . 3 DHA O 1 1
17 3041 1 1 5 ALA C C 4.173 -1.748 -1.005 1.00 . A A . 4 ALA C 1 1
17 3042 1 1 5 ALA CA C 3.984 -2.710 0.164 1.00 . A A . 4 ALA CA 1 1
17 3043 1 1 5 ALA CB C 5.331 -3.247 0.630 1.00 . A A . 4 ALA CB 1 1
17 3044 1 1 5 ALA H H 3.327 -4.364 -0.982 1.00 . A A . 4 ALA H 1 1
17 3045 1 1 5 ALA HA H 3.533 -2.176 0.986 1.00 . A A . 4 ALA HA 1 1
17 3046 1 1 5 ALA HB1 H 5.809 -3.773 -0.184 1.00 . A A . 4 ALA HB1 1 1
17 3047 1 1 5 ALA HB2 H 5.182 -3.924 1.457 1.00 . A A . 4 ALA HB2 1 1
17 3048 1 1 5 ALA HB3 H 5.956 -2.425 0.944 1.00 . A A . 4 ALA HB3 1 1
17 3049 1 1 5 ALA N N 3.099 -3.812 -0.206 1.00 . A A . 4 ALA N 1 1
17 3050 1 1 5 ALA O O 4.454 -2.172 -2.126 1.00 . A A . 4 ALA O 1 1
17 3051 1 1 6 SER C C 3.148 0.489 -2.828 1.00 . A A . 5 SER C 1 1
17 3052 1 1 6 SER CA C 4.179 0.599 -1.801 1.00 . A A . 5 SER CA 1 1
17 3053 1 1 6 SER CB C 5.618 0.559 -2.389 1.00 . A A . 5 SER CB 1 1
17 3054 1 1 6 SER H H 3.786 -0.182 0.182 1.00 . A A . 5 SER H 1 1
17 3055 1 1 6 SER HB2 H 5.756 -0.347 -2.959 1.00 . A A . 5 SER HB2 1 1
17 3056 1 1 6 SER HB3 H 5.771 1.415 -3.031 1.00 . A A . 5 SER HB3 1 1
17 3057 1 1 6 SER N N 4.015 -0.451 -0.732 1.00 . A A . 5 SER N 1 1
17 3058 1 1 7 . C C -0.132 1.151 -4.083 1.00 . A A . 6 BB9 C 1 1
17 3059 1 1 7 . CA C 1.235 0.707 -3.893 1.00 . A A . 6 BB9 CA 1 1
17 3060 1 1 7 . CB C 1.938 -0.059 -4.870 1.00 . A A . 6 BB9 CB 1 1
17 3061 1 1 7 . HB H 1.545 -0.382 -5.822 1.00 . A A . 6 BB9 HB 1 1
17 3062 1 1 7 . N N 1.951 0.982 -2.782 1.00 . A A . 6 BB9 N 1 1
17 3063 1 1 7 . O O -0.814 0.906 -5.079 1.00 . A A . 6 BB9 O 1 1
17 3064 1 1 7 . SG S 3.485 -0.374 -4.283 1.00 . A A . 6 BB9 SG 1 1
17 3065 1 1 8 THR C C -1.920 3.894 -2.635 1.00 . A A . 7 THR C 1 1
17 3066 1 1 8 THR CA C -1.934 2.421 -3.038 1.00 . A A . 7 THR CA 1 1
17 3067 1 1 8 THR CB C -2.850 1.637 -2.075 1.00 . A A . 7 THR CB 1 1
17 3068 1 1 8 THR CG2 C -2.252 1.572 -0.677 1.00 . A A . 7 THR CG2 1 1
17 3069 1 1 8 THR H H 0.010 2.032 -2.293 1.00 . A A . 7 THR H 1 1
17 3070 1 1 8 THR HA H -2.342 2.339 -4.035 1.00 . A A . 7 THR HA 1 1
17 3071 1 1 8 THR HB H -2.957 0.629 -2.450 1.00 . A A . 7 THR HB 1 1
17 3072 1 1 8 THR HG1 H -4.663 1.974 -2.778 1.00 . A A . 7 THR HG1 1 1
17 3073 1 1 8 THR HG21 H -1.230 1.233 -0.737 1.00 . A A . 7 THR HG21 1 1
17 3074 1 1 8 THR HG22 H -2.824 0.884 -0.073 1.00 . A A . 7 THR HG22 1 1
17 3075 1 1 8 THR HG23 H -2.279 2.554 -0.227 1.00 . A A . 7 THR HG23 1 1
17 3076 1 1 8 THR N N -0.583 1.869 -3.057 1.00 . A A . 7 THR N 1 1
17 3077 1 1 8 THR O O -0.975 4.366 -2.003 1.00 . A A . 7 THR O 1 1
17 3078 1 1 8 THR OG1 O -4.144 2.249 -2.019 1.00 . A A . 7 THR OG1 1 1
17 3079 1 1 9 DBU C C -3.734 6.411 -1.452 1.00 . A A . 8 DBU C 1 1
17 3080 1 1 9 DBU CA C -3.141 6.051 -2.762 1.00 . A A . 8 DBU CA 1 1
17 3081 1 1 9 DBU CB C -2.798 7.002 -3.627 1.00 . A A . 8 DBU CB 1 1
17 3082 1 1 9 DBU CG C -2.179 6.700 -5.000 1.00 . A A . 8 DBU CG 1 1
17 3083 1 1 9 DBU HG1 H -1.257 6.153 -4.867 1.00 . A A . 8 DBU HG1 1 1
17 3084 1 1 9 DBU HG2 H -1.974 7.628 -5.513 1.00 . A A . 8 DBU HG2 1 1
17 3085 1 1 9 DBU HG3 H -2.867 6.110 -5.585 1.00 . A A . 8 DBU HG3 1 1
17 3086 1 1 9 DBU N N -2.972 4.615 -3.005 1.00 . A A . 8 DBU N 1 1
17 3087 1 1 10 . C C -5.048 5.416 1.717 1.00 . A A . 9 BB9 C 1 1
17 3088 1 1 10 . CA C -4.587 6.143 0.549 1.00 . A A . 9 BB9 CA 1 1
17 3089 1 1 10 . CB C -4.639 7.571 0.472 1.00 . A A . 9 BB9 CB 1 1
17 3090 1 1 10 . HB H -5.013 8.230 1.241 1.00 . A A . 9 BB9 HB 1 1
17 3091 1 1 10 . N N -4.073 5.544 -0.552 1.00 . A A . 9 BB9 N 1 1
17 3092 1 1 10 . O O -5.520 5.946 2.725 1.00 . A A . 9 BB9 O 1 1
17 3093 1 1 10 . SG S -4.021 8.052 -1.018 1.00 . A A . 9 BB9 SG 1 1
17 3094 1 1 11 . C C -4.051 3.011 3.610 1.00 . A A . 10 TS9 C 1 1
17 3095 1 1 11 . CA C -5.261 3.192 2.691 1.00 . A A . 10 TS9 CA 1 1
17 3096 1 1 11 . CB C -5.770 1.814 2.134 1.00 . A A . 10 TS9 CB 1 1
17 3097 1 1 11 . CD1 C -7.559 0.946 0.440 1.00 . A A . 10 TS9 CD1 1 1
17 3098 1 1 11 . CG1 C -7.082 2.092 1.324 1.00 . A A . 10 TS9 CG1 1 1
17 3099 1 1 11 . CG2 C -6.036 0.851 3.252 1.00 . A A . 10 TS9 CG2 1 1
17 3100 1 1 11 . H H -4.569 3.725 0.759 1.00 . A A . 10 TS9 H 1 1
17 3101 1 1 11 . HA H -6.060 3.654 3.252 1.00 . A A . 10 TS9 HA 1 1
17 3102 1 1 11 . HD11 H -6.937 0.889 -0.441 1.00 . A A . 10 TS9 HD11 1 1
17 3103 1 1 11 . HD12 H -8.584 1.122 0.146 1.00 . A A . 10 TS9 HD12 1 1
17 3104 1 1 11 . HD13 H -7.495 0.017 0.987 1.00 . A A . 10 TS9 HD13 1 1
17 3105 1 1 11 . HD2 H -8.939 2.502 1.848 1.00 . A A . 10 TS9 HD2 1 1
17 3106 1 1 11 . HG1 H -6.934 2.957 0.696 1.00 . A A . 10 TS9 HG1 1 1
17 3107 1 1 11 . HG21 H -6.522 -0.029 2.860 1.00 . A A . 10 TS9 HG21 1 1
17 3108 1 1 11 . HG22 H -6.674 1.319 3.987 1.00 . A A . 10 TS9 HG22 1 1
17 3109 1 1 11 . HG23 H -5.102 0.567 3.715 1.00 . A A . 10 TS9 HG23 1 1
17 3110 1 1 11 . HG3 H -3.919 1.560 1.550 1.00 . A A . 10 TS9 HG3 1 1
17 3111 1 1 11 . N N -4.911 4.097 1.599 1.00 . A A . 10 TS9 N 1 1
17 3112 1 1 11 . OD2 O -8.094 2.398 2.291 1.00 . A A . 10 TS9 OD2 1 1
17 3113 1 1 11 . OG3 O -4.791 1.274 1.267 1.00 . A A . 10 TS9 OG3 1 1
17 3114 1 1 12 . C C -0.692 1.945 4.173 1.00 . A A . 11 BB9 C 1 1
17 3115 1 1 12 . CA C -2.039 2.469 4.287 1.00 . A A . 11 BB9 CA 1 1
17 3116 1 1 12 . CB C -2.549 3.005 5.511 1.00 . A A . 11 BB9 CB 1 1
17 3117 1 1 12 . HB H -2.008 3.074 6.443 1.00 . A A . 11 BB9 HB 1 1
17 3118 1 1 12 . N N -2.918 2.497 3.259 1.00 . A A . 11 BB9 N 1 1
17 3119 1 1 12 . O O 0.124 1.917 5.094 1.00 . A A . 11 BB9 O 1 1
17 3120 1 1 12 . SG S -4.135 3.510 5.255 1.00 . A A . 11 BB9 SG 1 1
17 3121 1 1 13 THR C C 1.461 1.655 1.390 1.00 . A A . 12 THR C 1 1
17 3122 1 1 13 THR CA C 0.896 0.942 2.616 1.00 . A A . 12 THR CA 1 1
17 3123 1 1 13 THR CB C 0.837 -0.585 2.389 1.00 . A A . 12 THR CB 1 1
17 3124 1 1 13 THR CG2 C 0.464 -1.317 3.668 1.00 . A A . 12 THR CG2 1 1
17 3125 1 1 13 THR H H -1.116 1.509 2.265 1.00 . A A . 12 THR H 1 1
17 3126 1 1 13 THR HA H 1.551 1.123 3.455 1.00 . A A . 12 THR HA 1 1
17 3127 1 1 13 THR HB H 1.803 -0.938 2.052 1.00 . A A . 12 THR HB 1 1
17 3128 1 1 13 THR HG21 H 0.424 -2.380 3.474 1.00 . A A . 12 THR HG21 1 1
17 3129 1 1 13 THR HG22 H -0.502 -0.977 4.010 1.00 . A A . 12 THR HG22 1 1
17 3130 1 1 13 THR HG23 H 1.206 -1.118 4.427 1.00 . A A . 12 THR HG23 1 1
17 3131 1 1 13 THR N N -0.419 1.483 2.954 1.00 . A A . 12 THR N 1 1
17 3132 1 1 13 THR OG1 O -0.212 -0.917 1.393 1.00 . A A . 12 THR OG1 1 1
17 3133 1 1 14 . C C 4.086 1.971 -1.037 1.00 . A A . 13 BB9 C 1 1
17 3134 1 1 14 . CA C 2.824 2.165 -0.247 1.00 . A A . 13 BB9 CA 1 1
17 3135 1 1 14 . CB C 1.807 3.138 -0.494 1.00 . A A . 13 BB9 CB 1 1
17 3136 1 1 14 . HB H 1.812 3.868 -1.290 1.00 . A A . 13 BB9 HB 1 1
17 3137 1 1 14 . N N 2.582 1.365 0.815 1.00 . A A . 13 BB9 N 1 1
17 3138 1 1 14 . SG S 0.598 2.955 0.665 1.00 . A A . 13 BB9 SG 1 1
17 3139 1 1 15 . C C 7.275 1.740 0.874 1.00 . A A . 14 MH6 C 1 1
17 3140 1 1 15 . CA C 6.270 1.506 -0.183 1.00 . A A . 14 MH6 CA 1 1
17 3141 1 1 15 . CB C 6.651 0.591 -1.269 1.00 . A A . 14 MH6 CB 1 1
17 3142 1 1 15 . HB2 H 6.754 -0.406 -0.870 1.00 . A A . 14 MH6 HB2 1 1
17 3143 1 1 15 . HB3 H 7.598 0.903 -1.687 1.00 . A A . 14 MH6 HB3 1 1
17 3144 1 1 15 . N N 5.156 2.133 -0.039 1.00 . A A . 14 MH6 N 1 1
17 3145 1 1 16 . C C 10.506 1.081 2.218 1.00 . A A . 15 BB9 C 1 1
17 3146 1 1 16 . CA C 9.164 1.561 1.959 1.00 . A A . 15 BB9 CA 1 1
17 3147 1 1 16 . CB C 8.495 2.484 2.825 1.00 . A A . 15 BB9 CB 1 1
17 3148 1 1 16 . HB H 8.901 2.906 3.732 1.00 . A A . 15 BB9 HB 1 1
17 3149 1 1 16 . N N 8.437 1.179 0.887 1.00 . A A . 15 BB9 N 1 1
17 3150 1 1 16 . O O 11.188 1.417 3.184 1.00 . A A . 15 BB9 O 1 1
17 3151 1 1 16 . SG S 6.964 2.798 2.193 1.00 . A A . 15 BB9 SG 1 1
17 3152 1 1 17 DHA C C 12.392 -1.276 0.038 1.00 . A A . 16 DHA C 1 1
17 3153 1 1 17 DHA CA C 12.230 -0.459 1.235 1.00 . A A . 16 DHA CA 1 1
17 3154 1 1 17 DHA CB C 13.183 -0.368 2.156 1.00 . A A . 16 DHA CB 1 1
17 3155 1 1 17 DHA H H 10.295 0.037 0.552 1.00 . A A . 16 DHA H 1 1
17 3156 1 1 17 DHA HB1 H 13.034 0.244 3.029 1.00 . A A . 16 DHA HB1 1 1
17 3157 1 1 17 DHA HB2 H 14.109 -0.906 2.035 1.00 . A A . 16 DHA HB2 1 1
17 3158 1 1 17 DHA N N 10.923 0.225 1.281 1.00 . A A . 16 DHA N 1 1
17 3159 1 1 17 DHA O O 11.452 -1.296 -0.759 1.00 . A A . 16 DHA O 1 1
17 3160 1 1 18 NH2 HN1 H 13.603 -2.505 -0.976 1.00 . A A . 17 NH2 HN1 1 1
17 3161 1 1 18 NH2 HN2 H 14.236 -1.917 0.492 1.00 . A A . 17 NH2 HN2 1 1
17 3162 1 1 18 NH2 N N 13.514 -1.962 -0.165 1.00 . A A . 17 NH2 N 1 1
18 3163 1 1 1 QUA C10 C -3.043 -2.399 -2.373 1.00 . A A . 0 QUA C10 1 1
18 3164 1 1 1 QUA C11 C 0.171 -1.196 0.110 1.00 . A A . 0 QUA C11 1 1
18 3165 1 1 1 QUA C13 C -1.441 -2.839 -4.315 1.00 . A A . 0 QUA C13 1 1
18 3166 1 1 1 QUA C14 C -1.364 -4.357 -4.391 1.00 . A A . 0 QUA C14 1 1
18 3167 1 1 1 QUA C2 C -0.979 -1.613 -0.748 1.00 . A A . 0 QUA C2 1 1
18 3168 1 1 1 QUA C3 C -0.691 -2.004 -2.049 1.00 . A A . 0 QUA C3 1 1
18 3169 1 1 1 QUA C4 C -1.736 -2.404 -2.882 1.00 . A A . 0 QUA C4 1 1
18 3170 1 1 1 QUA C5 C -4.208 -2.804 -3.177 1.00 . A A . 0 QUA C5 1 1
18 3171 1 1 1 QUA C6 C -5.348 -3.095 -2.627 1.00 . A A . 0 QUA C6 1 1
18 3172 1 1 1 QUA C7 C -5.556 -3.039 -1.109 1.00 . A A . 0 QUA C7 1 1
18 3173 1 1 1 QUA C8 C -4.635 -1.970 -0.460 1.00 . A A . 0 QUA C8 1 1
18 3174 1 1 1 QUA C9 C -3.235 -1.993 -1.062 1.00 . A A . 0 QUA C9 1 1
18 3175 1 1 1 QUA H13 H -2.235 -2.507 -4.966 1.00 . A A . 0 QUA H13 1 1
18 3176 1 1 1 QUA H141 H -0.574 -4.710 -3.745 1.00 . A A . 0 QUA H141 1 1
18 3177 1 1 1 QUA H142 H -1.160 -4.658 -5.407 1.00 . A A . 0 QUA H142 1 1
18 3178 1 1 1 QUA H143 H -2.305 -4.783 -4.073 1.00 . A A . 0 QUA H143 1 1
18 3179 1 1 1 QUA H15 H -0.368 -1.749 -5.561 1.00 . A A . 0 QUA H15 1 1
18 3180 1 1 1 QUA H16 H -4.585 0.002 -0.396 1.00 . A A . 0 QUA H16 1 1
18 3181 1 1 1 QUA HC3 H 0.326 -1.998 -2.411 1.00 . A A . 0 QUA HC3 1 1
18 3182 1 1 1 QUA HC5 H -4.116 -2.861 -4.250 1.00 . A A . 0 QUA HC5 1 1
18 3183 1 1 1 QUA HC6 H -6.173 -3.387 -3.258 1.00 . A A . 0 QUA HC6 1 1
18 3184 1 1 1 QUA HC71 H -6.583 -2.793 -0.893 1.00 . A A . 0 QUA HC71 1 1
18 3185 1 1 1 QUA HC8 H -4.571 -2.178 0.598 1.00 . A A . 0 QUA HC8 1 1
18 3186 1 1 1 QUA N1 N -2.236 -1.598 -0.229 1.00 . A A . 0 QUA N1 1 1
18 3187 1 1 1 QUA O12 O 1.331 -1.141 -0.298 1.00 . A A . 0 QUA O12 1 1
18 3188 1 1 1 QUA O15 O -0.206 -2.281 -4.780 1.00 . A A . 0 QUA O15 1 1
18 3189 1 1 1 QUA O16 O -5.225 -0.676 -0.628 1.00 . A A . 0 QUA O16 1 1
18 3190 1 1 2 ILE C C -4.525 -4.977 1.714 1.00 . A A . 1 ILE C 1 1
18 3191 1 1 2 ILE CA C -5.707 -4.607 0.823 1.00 . A A . 1 ILE CA 1 1
18 3192 1 1 2 ILE CB C -6.792 -5.700 0.932 1.00 . A A . 1 ILE CB 1 1
18 3193 1 1 2 ILE CD1 C -7.287 -8.132 0.325 1.00 . A A . 1 ILE CD1 1 1
18 3194 1 1 2 ILE CG1 C -6.409 -6.920 0.086 1.00 . A A . 1 ILE CG1 1 1
18 3195 1 1 2 ILE CG2 C -8.142 -5.145 0.500 1.00 . A A . 1 ILE CG2 1 1
18 3196 1 1 2 ILE H H -4.314 -4.592 -0.662 1.00 . A A . 1 ILE H 1 1
18 3197 1 1 2 ILE HA H -6.130 -3.675 1.175 1.00 . A A . 1 ILE HA 1 1
18 3198 1 1 2 ILE HB H -6.868 -5.998 1.967 1.00 . A A . 1 ILE HB 1 1
18 3199 1 1 2 ILE HD11 H -7.283 -8.378 1.377 1.00 . A A . 1 ILE HD11 1 1
18 3200 1 1 2 ILE HD12 H -6.906 -8.969 -0.241 1.00 . A A . 1 ILE HD12 1 1
18 3201 1 1 2 ILE HD13 H -8.296 -7.914 0.011 1.00 . A A . 1 ILE HD13 1 1
18 3202 1 1 2 ILE HG12 H -6.485 -6.663 -0.959 1.00 . A A . 1 ILE HG12 1 1
18 3203 1 1 2 ILE HG13 H -5.390 -7.200 0.309 1.00 . A A . 1 ILE HG13 1 1
18 3204 1 1 2 ILE HG21 H -8.911 -5.879 0.685 1.00 . A A . 1 ILE HG21 1 1
18 3205 1 1 2 ILE HG22 H -8.115 -4.910 -0.553 1.00 . A A . 1 ILE HG22 1 1
18 3206 1 1 2 ILE HG23 H -8.358 -4.248 1.063 1.00 . A A . 1 ILE HG23 1 1
18 3207 1 1 2 ILE N N -5.274 -4.411 -0.591 1.00 . A A . 1 ILE N 1 1
18 3208 1 1 2 ILE O O -4.532 -4.708 2.915 1.00 . A A . 1 ILE O 1 1
18 3209 1 1 3 ALA C C -1.120 -6.128 0.876 1.00 . A A . 2 ALA C 1 1
18 3210 1 1 3 ALA CA C -2.294 -5.957 1.836 1.00 . A A . 2 ALA CA 1 1
18 3211 1 1 3 ALA CB C -2.513 -7.231 2.639 1.00 . A A . 2 ALA CB 1 1
18 3212 1 1 3 ALA H H -3.581 -5.813 0.161 1.00 . A A . 2 ALA H 1 1
18 3213 1 1 3 ALA HA H -2.066 -5.159 2.527 1.00 . A A . 2 ALA HA 1 1
18 3214 1 1 3 ALA HB1 H -3.341 -7.091 3.318 1.00 . A A . 2 ALA HB1 1 1
18 3215 1 1 3 ALA HB2 H -1.619 -7.460 3.202 1.00 . A A . 2 ALA HB2 1 1
18 3216 1 1 3 ALA HB3 H -2.732 -8.047 1.967 1.00 . A A . 2 ALA HB3 1 1
18 3217 1 1 3 ALA N N -3.510 -5.595 1.114 1.00 . A A . 2 ALA N 1 1
18 3218 1 1 3 ALA O O -1.098 -7.064 0.076 1.00 . A A . 2 ALA O 1 1
18 3219 1 1 4 DHA C C 1.956 -4.059 0.526 1.00 . A A . 3 DHA C 1 1
18 3220 1 1 4 DHA CA C 1.036 -5.102 0.099 1.00 . A A . 3 DHA CA 1 1
18 3221 1 1 4 DHA CB C 1.286 -5.839 -0.973 1.00 . A A . 3 DHA CB 1 1
18 3222 1 1 4 DHA H H -0.230 -4.571 1.704 1.00 . A A . 3 DHA H 1 1
18 3223 1 1 4 DHA HB1 H 0.593 -6.607 -1.277 1.00 . A A . 3 DHA HB1 1 1
18 3224 1 1 4 DHA HB2 H 2.185 -5.669 -1.546 1.00 . A A . 3 DHA HB2 1 1
18 3225 1 1 4 DHA N N -0.148 -5.218 0.974 1.00 . A A . 3 DHA N 1 1
18 3226 1 1 4 DHA O O 1.655 -3.423 1.535 1.00 . A A . 3 DHA O 1 1
18 3227 1 1 5 ALA C C 4.188 -1.785 -0.996 1.00 . A A . 4 ALA C 1 1
18 3228 1 1 5 ALA CA C 3.985 -2.747 0.172 1.00 . A A . 4 ALA CA 1 1
18 3229 1 1 5 ALA CB C 5.318 -3.332 0.615 1.00 . A A . 4 ALA CB 1 1
18 3230 1 1 5 ALA H H 3.252 -4.373 -0.969 1.00 . A A . 4 ALA H 1 1
18 3231 1 1 5 ALA HA H 3.564 -2.201 1.004 1.00 . A A . 4 ALA HA 1 1
18 3232 1 1 5 ALA HB1 H 5.148 -4.061 1.394 1.00 . A A . 4 ALA HB1 1 1
18 3233 1 1 5 ALA HB2 H 5.950 -2.542 0.993 1.00 . A A . 4 ALA HB2 1 1
18 3234 1 1 5 ALA HB3 H 5.799 -3.809 -0.225 1.00 . A A . 4 ALA HB3 1 1
18 3235 1 1 5 ALA N N 3.058 -3.818 -0.185 1.00 . A A . 4 ALA N 1 1
18 3236 1 1 5 ALA O O 4.471 -2.210 -2.117 1.00 . A A . 4 ALA O 1 1
18 3237 1 1 6 SER C C 3.172 0.441 -2.821 1.00 . A A . 5 SER C 1 1
18 3238 1 1 6 SER CA C 4.200 0.563 -1.793 1.00 . A A . 5 SER CA 1 1
18 3239 1 1 6 SER CB C 5.638 0.534 -2.385 1.00 . A A . 5 SER CB 1 1
18 3240 1 1 6 SER H H 3.827 -0.215 0.196 1.00 . A A . 5 SER H 1 1
18 3241 1 1 6 SER HB2 H 5.785 -0.376 -2.945 1.00 . A A . 5 SER HB2 1 1
18 3242 1 1 6 SER HB3 H 5.777 1.385 -3.036 1.00 . A A . 5 SER HB3 1 1
18 3243 1 1 6 SER N N 4.042 -0.485 -0.721 1.00 . A A . 5 SER N 1 1
18 3244 1 1 7 . C C -0.104 1.069 -4.108 1.00 . A A . 6 BB9 C 1 1
18 3245 1 1 7 . CA C 1.264 0.639 -3.900 1.00 . A A . 6 BB9 CA 1 1
18 3246 1 1 7 . CB C 1.978 -0.131 -4.865 1.00 . A A . 6 BB9 CB 1 1
18 3247 1 1 7 . HB H 1.593 -0.465 -5.817 1.00 . A A . 6 BB9 HB 1 1
18 3248 1 1 7 . N N 1.971 0.929 -2.787 1.00 . A A . 6 BB9 N 1 1
18 3249 1 1 7 . O O -0.774 0.807 -5.108 1.00 . A A . 6 BB9 O 1 1
18 3250 1 1 7 . SG S 3.522 -0.432 -4.267 1.00 . A A . 6 BB9 SG 1 1
18 3251 1 1 8 THR C C -1.924 3.832 -2.790 1.00 . A A . 7 THR C 1 1
18 3252 1 1 8 THR CA C -1.928 2.337 -3.100 1.00 . A A . 7 THR CA 1 1
18 3253 1 1 8 THR CB C -2.829 1.602 -2.086 1.00 . A A . 7 THR CB 1 1
18 3254 1 1 8 THR CG2 C -2.234 1.650 -0.685 1.00 . A A . 7 THR CG2 1 1
18 3255 1 1 8 THR H H 0.011 1.977 -2.329 1.00 . A A . 7 THR H 1 1
18 3256 1 1 8 THR HA H -2.342 2.190 -4.088 1.00 . A A . 7 THR HA 1 1
18 3257 1 1 8 THR HB H -2.910 0.567 -2.388 1.00 . A A . 7 THR HB 1 1
18 3258 1 1 8 THR HG1 H -4.445 2.297 -2.978 1.00 . A A . 7 THR HG1 1 1
18 3259 1 1 8 THR HG21 H -1.214 1.297 -0.715 1.00 . A A . 7 THR HG21 1 1
18 3260 1 1 8 THR HG22 H -2.813 1.020 -0.026 1.00 . A A . 7 THR HG22 1 1
18 3261 1 1 8 THR HG23 H -2.254 2.665 -0.318 1.00 . A A . 7 THR HG23 1 1
18 3262 1 1 8 THR N N -0.572 1.797 -3.096 1.00 . A A . 7 THR N 1 1
18 3263 1 1 8 THR O O -0.887 4.400 -2.446 1.00 . A A . 7 THR O 1 1
18 3264 1 1 8 THR OG1 O -4.138 2.184 -2.074 1.00 . A A . 7 THR OG1 1 1
18 3265 1 1 9 DBU C C -3.834 6.302 -1.404 1.00 . A A . 8 DBU C 1 1
18 3266 1 1 9 DBU CA C -3.289 5.903 -2.724 1.00 . A A . 8 DBU CA 1 1
18 3267 1 1 9 DBU CB C -3.014 6.822 -3.643 1.00 . A A . 8 DBU CB 1 1
18 3268 1 1 9 DBU CG C -2.448 6.477 -5.027 1.00 . A A . 8 DBU CG 1 1
18 3269 1 1 9 DBU HG1 H -2.338 7.382 -5.606 1.00 . A A . 8 DBU HG1 1 1
18 3270 1 1 9 DBU HG2 H -3.122 5.804 -5.534 1.00 . A A . 8 DBU HG2 1 1
18 3271 1 1 9 DBU HG3 H -1.483 6.002 -4.913 1.00 . A A . 8 DBU HG3 1 1
18 3272 1 1 9 DBU N N -3.086 4.464 -2.914 1.00 . A A . 8 DBU N 1 1
18 3273 1 1 10 . C C -5.016 5.394 1.838 1.00 . A A . 9 BB9 C 1 1
18 3274 1 1 10 . CA C -4.607 6.089 0.633 1.00 . A A . 9 BB9 CA 1 1
18 3275 1 1 10 . CB C -4.677 7.513 0.514 1.00 . A A . 9 BB9 CB 1 1
18 3276 1 1 10 . HB H -5.029 8.192 1.277 1.00 . A A . 9 BB9 HB 1 1
18 3277 1 1 10 . N N -4.129 5.462 -0.466 1.00 . A A . 9 BB9 N 1 1
18 3278 1 1 10 . O O -5.440 5.951 2.851 1.00 . A A . 9 BB9 O 1 1
18 3279 1 1 10 . SG S -4.122 7.952 -1.013 1.00 . A A . 9 BB9 SG 1 1
18 3280 1 1 11 . C C -4.031 2.965 3.742 1.00 . A A . 10 TS9 C 1 1
18 3281 1 1 11 . CA C -5.253 3.194 2.851 1.00 . A A . 10 TS9 CA 1 1
18 3282 1 1 11 . CB C -5.845 1.838 2.328 1.00 . A A . 10 TS9 CB 1 1
18 3283 1 1 11 . CD1 C -7.765 0.997 0.762 1.00 . A A . 10 TS9 CD1 1 1
18 3284 1 1 11 . CG1 C -7.081 2.185 1.427 1.00 . A A . 10 TS9 CG1 1 1
18 3285 1 1 11 . CG2 C -6.250 0.959 3.472 1.00 . A A . 10 TS9 CG2 1 1
18 3286 1 1 11 . H H -4.561 3.680 0.908 1.00 . A A . 10 TS9 H 1 1
18 3287 1 1 11 . HA H -6.013 3.700 3.428 1.00 . A A . 10 TS9 HA 1 1
18 3288 1 1 11 . HD11 H -7.042 0.443 0.183 1.00 . A A . 10 TS9 HD11 1 1
18 3289 1 1 11 . HD12 H -8.549 1.353 0.110 1.00 . A A . 10 TS9 HD12 1 1
18 3290 1 1 11 . HD13 H -8.190 0.354 1.518 1.00 . A A . 10 TS9 HD13 1 1
18 3291 1 1 11 . HD2 H -8.752 2.260 2.473 1.00 . A A . 10 TS9 HD2 1 1
18 3292 1 1 11 . HG1 H -6.774 2.869 0.652 1.00 . A A . 10 TS9 HG1 1 1
18 3293 1 1 11 . HG21 H -5.373 0.650 4.020 1.00 . A A . 10 TS9 HG21 1 1
18 3294 1 1 11 . HG22 H -6.763 0.087 3.096 1.00 . A A . 10 TS9 HG22 1 1
18 3295 1 1 11 . HG23 H -6.907 1.508 4.130 1.00 . A A . 10 TS9 HG23 1 1
18 3296 1 1 11 . HG3 H -4.298 1.828 1.126 1.00 . A A . 10 TS9 HG3 1 1
18 3297 1 1 11 . N N -4.896 4.072 1.742 1.00 . A A . 10 TS9 N 1 1
18 3298 1 1 11 . OD2 O -8.021 2.851 2.280 1.00 . A A . 10 TS9 OD2 1 1
18 3299 1 1 11 . OG3 O -4.868 1.177 1.543 1.00 . A A . 10 TS9 OG3 1 1
18 3300 1 1 12 . C C -0.669 1.864 4.216 1.00 . A A . 11 BB9 C 1 1
18 3301 1 1 12 . CA C -2.013 2.385 4.368 1.00 . A A . 11 BB9 CA 1 1
18 3302 1 1 12 . CB C -2.506 2.863 5.621 1.00 . A A . 11 BB9 CB 1 1
18 3303 1 1 12 . HB H -1.954 2.884 6.550 1.00 . A A . 11 BB9 HB 1 1
18 3304 1 1 12 . N N -2.904 2.464 3.352 1.00 . A A . 11 BB9 N 1 1
18 3305 1 1 12 . O O 0.152 1.785 5.130 1.00 . A A . 11 BB9 O 1 1
18 3306 1 1 12 . SG S -4.092 3.385 5.409 1.00 . A A . 11 BB9 SG 1 1
18 3307 1 1 13 THR C C 1.466 1.625 1.391 1.00 . A A . 12 THR C 1 1
18 3308 1 1 13 THR CA C 0.898 0.909 2.613 1.00 . A A . 12 THR CA 1 1
18 3309 1 1 13 THR CB C 0.807 -0.610 2.370 1.00 . A A . 12 THR CB 1 1
18 3310 1 1 13 THR CG2 C 0.384 -1.345 3.632 1.00 . A A . 12 THR CG2 1 1
18 3311 1 1 13 THR H H -1.094 1.552 2.285 1.00 . A A . 12 THR H 1 1
18 3312 1 1 13 THR HA H 1.565 1.067 3.448 1.00 . A A . 12 THR HA 1 1
18 3313 1 1 13 THR HB H 1.770 -0.985 2.053 1.00 . A A . 12 THR HB 1 1
18 3314 1 1 13 THR HG21 H -0.598 -1.010 3.931 1.00 . A A . 12 THR HG21 1 1
18 3315 1 1 13 THR HG22 H 1.090 -1.140 4.422 1.00 . A A . 12 THR HG22 1 1
18 3316 1 1 13 THR HG23 H 0.358 -2.408 3.440 1.00 . A A . 12 THR HG23 1 1
18 3317 1 1 13 THR N N -0.402 1.468 2.974 1.00 . A A . 12 THR N 1 1
18 3318 1 1 13 THR OG1 O -0.225 -0.906 1.347 1.00 . A A . 12 THR OG1 1 1
18 3319 1 1 14 . C C 4.095 1.938 -1.037 1.00 . A A . 13 BB9 C 1 1
18 3320 1 1 14 . CA C 2.834 2.133 -0.244 1.00 . A A . 13 BB9 CA 1 1
18 3321 1 1 14 . CB C 1.820 3.112 -0.488 1.00 . A A . 13 BB9 CB 1 1
18 3322 1 1 14 . HB H 1.829 3.844 -1.282 1.00 . A A . 13 BB9 HB 1 1
18 3323 1 1 14 . N N 2.586 1.331 0.815 1.00 . A A . 13 BB9 N 1 1
18 3324 1 1 14 . SG S 0.610 2.931 0.670 1.00 . A A . 13 BB9 SG 1 1
18 3325 1 1 15 . C C 7.295 1.762 0.862 1.00 . A A . 14 MH6 C 1 1
18 3326 1 1 15 . CA C 6.289 1.507 -0.190 1.00 . A A . 14 MH6 CA 1 1
18 3327 1 1 15 . CB C 6.677 0.592 -1.271 1.00 . A A . 14 MH6 CB 1 1
18 3328 1 1 15 . HB2 H 6.800 -0.400 -0.866 1.00 . A A . 14 MH6 HB2 1 1
18 3329 1 1 15 . HB3 H 7.616 0.916 -1.698 1.00 . A A . 14 MH6 HB3 1 1
18 3330 1 1 15 . N N 5.167 2.119 -0.044 1.00 . A A . 14 MH6 N 1 1
18 3331 1 1 16 . C C 10.564 1.222 2.175 1.00 . A A . 15 BB9 C 1 1
18 3332 1 1 16 . CA C 9.200 1.645 1.931 1.00 . A A . 15 BB9 CA 1 1
18 3333 1 1 16 . CB C 8.499 2.526 2.816 1.00 . A A . 15 BB9 CB 1 1
18 3334 1 1 16 . HB H 8.894 2.953 3.725 1.00 . A A . 15 BB9 HB 1 1
18 3335 1 1 16 . N N 8.481 1.250 0.856 1.00 . A A . 15 BB9 N 1 1
18 3336 1 1 16 . O O 11.234 1.569 3.147 1.00 . A A . 15 BB9 O 1 1
18 3337 1 1 16 . SG S 6.952 2.786 2.199 1.00 . A A . 15 BB9 SG 1 1
18 3338 1 1 17 DHA C C 12.528 -1.083 0.005 1.00 . A A . 16 DHA C 1 1
18 3339 1 1 17 DHA CA C 12.372 -0.188 1.146 1.00 . A A . 16 DHA CA 1 1
18 3340 1 1 17 DHA CB C 13.366 0.042 1.998 1.00 . A A . 16 DHA CB 1 1
18 3341 1 1 17 DHA H H 10.393 0.176 0.505 1.00 . A A . 16 DHA H 1 1
18 3342 1 1 17 DHA HB1 H 13.220 0.710 2.832 1.00 . A A . 16 DHA HB1 1 1
18 3343 1 1 17 DHA HB2 H 14.321 -0.438 1.862 1.00 . A A . 16 DHA HB2 1 1
18 3344 1 1 17 DHA N N 11.023 0.405 1.221 1.00 . A A . 16 DHA N 1 1
18 3345 1 1 17 DHA O O 11.551 -1.231 -0.728 1.00 . A A . 16 DHA O 1 1
18 3346 1 1 18 NH2 HN1 H 13.768 -2.302 -0.986 1.00 . A A . 17 NH2 HN1 1 1
18 3347 1 1 18 NH2 HN2 H 14.437 -1.559 0.394 1.00 . A A . 17 NH2 HN2 1 1
18 3348 1 1 18 NH2 N N 13.686 -1.705 -0.213 1.00 . A A . 17 NH2 N 1 1
19 3349 1 1 1 QUA C10 C -3.149 -2.433 -2.253 1.00 . A A . 0 QUA C10 1 1
19 3350 1 1 1 QUA C11 C 0.139 -1.209 0.128 1.00 . A A . 0 QUA C11 1 1
19 3351 1 1 1 QUA C13 C -1.615 -2.786 -4.266 1.00 . A A . 0 QUA C13 1 1
19 3352 1 1 1 QUA C14 C -1.489 -4.298 -4.380 1.00 . A A . 0 QUA C14 1 1
19 3353 1 1 1 QUA C2 C -1.037 -1.636 -0.692 1.00 . A A . 0 QUA C2 1 1
19 3354 1 1 1 QUA C3 C -0.794 -1.987 -2.013 1.00 . A A . 0 QUA C3 1 1
19 3355 1 1 1 QUA C4 C -1.862 -2.393 -2.812 1.00 . A A . 0 QUA C4 1 1
19 3356 1 1 1 QUA C5 C -4.334 -2.847 -3.020 1.00 . A A . 0 QUA C5 1 1
19 3357 1 1 1 QUA C6 C -5.447 -3.172 -2.435 1.00 . A A . 0 QUA C6 1 1
19 3358 1 1 1 QUA C7 C -5.604 -3.152 -0.911 1.00 . A A . 0 QUA C7 1 1
19 3359 1 1 1 QUA C8 C -4.669 -2.092 -0.263 1.00 . A A . 0 QUA C8 1 1
19 3360 1 1 1 QUA C9 C -3.295 -2.065 -0.924 1.00 . A A . 0 QUA C9 1 1
19 3361 1 1 1 QUA H13 H -2.444 -2.467 -4.876 1.00 . A A . 0 QUA H13 1 1
19 3362 1 1 1 QUA H141 H -2.286 -4.769 -3.824 1.00 . A A . 0 QUA H141 1 1
19 3363 1 1 1 QUA H142 H -0.536 -4.612 -3.978 1.00 . A A . 0 QUA H142 1 1
19 3364 1 1 1 QUA H143 H -1.555 -4.588 -5.418 1.00 . A A . 0 QUA H143 1 1
19 3365 1 1 1 QUA H15 H 0.328 -2.758 -4.616 1.00 . A A . 0 QUA H15 1 1
19 3366 1 1 1 QUA H16 H -5.494 -0.609 -1.268 1.00 . A A . 0 QUA H16 1 1
19 3367 1 1 1 QUA HC3 H 0.208 -1.947 -2.416 1.00 . A A . 0 QUA HC3 1 1
19 3368 1 1 1 QUA HC5 H -4.282 -2.881 -4.096 1.00 . A A . 0 QUA HC5 1 1
19 3369 1 1 1 QUA HC6 H -6.289 -3.468 -3.044 1.00 . A A . 0 QUA HC6 1 1
19 3370 1 1 1 QUA HC71 H -6.626 -2.917 -0.657 1.00 . A A . 0 QUA HC71 1 1
19 3371 1 1 1 QUA HC8 H -4.556 -2.340 0.781 1.00 . A A . 0 QUA HC8 1 1
19 3372 1 1 1 QUA N1 N -2.271 -1.664 -0.122 1.00 . A A . 0 QUA N1 1 1
19 3373 1 1 1 QUA O12 O 1.281 -1.129 -0.324 1.00 . A A . 0 QUA O12 1 1
19 3374 1 1 1 QUA O15 O -0.418 -2.175 -4.768 1.00 . A A . 0 QUA O15 1 1
19 3375 1 1 1 QUA O16 O -5.288 -0.804 -0.351 1.00 . A A . 0 QUA O16 1 1
19 3376 1 1 2 ILE C C -4.417 -5.141 1.811 1.00 . A A . 1 ILE C 1 1
19 3377 1 1 2 ILE CA C -5.649 -4.756 0.997 1.00 . A A . 1 ILE CA 1 1
19 3378 1 1 2 ILE CB C -6.722 -5.854 1.152 1.00 . A A . 1 ILE CB 1 1
19 3379 1 1 2 ILE CD1 C -7.212 -8.301 0.616 1.00 . A A . 1 ILE CD1 1 1
19 3380 1 1 2 ILE CG1 C -6.361 -7.085 0.311 1.00 . A A . 1 ILE CG1 1 1
19 3381 1 1 2 ILE CG2 C -8.087 -5.312 0.750 1.00 . A A . 1 ILE CG2 1 1
19 3382 1 1 2 ILE H H -4.347 -4.722 -0.570 1.00 . A A . 1 ILE H 1 1
19 3383 1 1 2 ILE HA H -6.052 -3.831 1.388 1.00 . A A . 1 ILE HA 1 1
19 3384 1 1 2 ILE HB H -6.768 -6.137 2.192 1.00 . A A . 1 ILE HB 1 1
19 3385 1 1 2 ILE HD11 H -6.812 -9.160 0.096 1.00 . A A . 1 ILE HD11 1 1
19 3386 1 1 2 ILE HD12 H -8.225 -8.124 0.287 1.00 . A A . 1 ILE HD12 1 1
19 3387 1 1 2 ILE HD13 H -7.206 -8.488 1.679 1.00 . A A . 1 ILE HD13 1 1
19 3388 1 1 2 ILE HG12 H -6.488 -6.849 -0.734 1.00 . A A . 1 ILE HG12 1 1
19 3389 1 1 2 ILE HG13 H -5.329 -7.349 0.493 1.00 . A A . 1 ILE HG13 1 1
19 3390 1 1 2 ILE HG21 H -8.102 -5.129 -0.315 1.00 . A A . 1 ILE HG21 1 1
19 3391 1 1 2 ILE HG22 H -8.276 -4.388 1.275 1.00 . A A . 1 ILE HG22 1 1
19 3392 1 1 2 ILE HG23 H -8.850 -6.032 1.003 1.00 . A A . 1 ILE HG23 1 1
19 3393 1 1 2 ILE N N -5.300 -4.536 -0.436 1.00 . A A . 1 ILE N 1 1
19 3394 1 1 2 ILE O O -4.360 -4.910 3.020 1.00 . A A . 1 ILE O 1 1
19 3395 1 1 3 ALA C C -1.046 -6.214 0.772 1.00 . A A . 2 ALA C 1 1
19 3396 1 1 3 ALA CA C -2.181 -6.115 1.786 1.00 . A A . 2 ALA CA 1 1
19 3397 1 1 3 ALA CB C -2.346 -7.435 2.525 1.00 . A A . 2 ALA CB 1 1
19 3398 1 1 3 ALA H H -3.551 -5.917 0.184 1.00 . A A . 2 ALA H 1 1
19 3399 1 1 3 ALA HA H -1.935 -5.353 2.511 1.00 . A A . 2 ALA HA 1 1
19 3400 1 1 3 ALA HB1 H -1.426 -7.677 3.036 1.00 . A A . 2 ALA HB1 1 1
19 3401 1 1 3 ALA HB2 H -2.582 -8.216 1.816 1.00 . A A . 2 ALA HB2 1 1
19 3402 1 1 3 ALA HB3 H -3.146 -7.348 3.245 1.00 . A A . 2 ALA HB3 1 1
19 3403 1 1 3 ALA N N -3.432 -5.733 1.139 1.00 . A A . 2 ALA N 1 1
19 3404 1 1 3 ALA O O -1.047 -7.099 -0.084 1.00 . A A . 2 ALA O 1 1
19 3405 1 1 4 DHA C C 1.984 -4.081 0.446 1.00 . A A . 3 DHA C 1 1
19 3406 1 1 4 DHA CA C 1.094 -5.144 0.012 1.00 . A A . 3 DHA CA 1 1
19 3407 1 1 4 DHA CB C 1.363 -5.868 -1.066 1.00 . A A . 3 DHA CB 1 1
19 3408 1 1 4 DHA H H -0.169 -4.666 1.632 1.00 . A A . 3 DHA H 1 1
19 3409 1 1 4 DHA HB1 H 0.691 -6.653 -1.374 1.00 . A A . 3 DHA HB1 1 1
19 3410 1 1 4 DHA HB2 H 2.258 -5.672 -1.638 1.00 . A A . 3 DHA HB2 1 1
19 3411 1 1 4 DHA N N -0.083 -5.297 0.887 1.00 . A A . 3 DHA N 1 1
19 3412 1 1 4 DHA O O 1.664 -3.460 1.459 1.00 . A A . 3 DHA O 1 1
19 3413 1 1 5 ALA C C 4.183 -1.750 -1.042 1.00 . A A . 4 ALA C 1 1
19 3414 1 1 5 ALA CA C 3.986 -2.724 0.117 1.00 . A A . 4 ALA CA 1 1
19 3415 1 1 5 ALA CB C 5.325 -3.288 0.571 1.00 . A A . 4 ALA CB 1 1
19 3416 1 1 5 ALA H H 3.291 -4.352 -1.045 1.00 . A A . 4 ALA H 1 1
19 3417 1 1 5 ALA HA H 3.547 -2.192 0.948 1.00 . A A . 4 ALA HA 1 1
19 3418 1 1 5 ALA HB1 H 5.167 -3.972 1.393 1.00 . A A . 4 ALA HB1 1 1
19 3419 1 1 5 ALA HB2 H 5.965 -2.480 0.894 1.00 . A A . 4 ALA HB2 1 1
19 3420 1 1 5 ALA HB3 H 5.791 -3.813 -0.249 1.00 . A A . 4 ALA HB3 1 1
19 3421 1 1 5 ALA N N 3.082 -3.809 -0.257 1.00 . A A . 4 ALA N 1 1
19 3422 1 1 5 ALA O O 4.458 -2.163 -2.168 1.00 . A A . 4 ALA O 1 1
19 3423 1 1 6 SER C C 3.201 0.508 -2.851 1.00 . A A . 5 SER C 1 1
19 3424 1 1 6 SER CA C 4.215 0.610 -1.807 1.00 . A A . 5 SER CA 1 1
19 3425 1 1 6 SER CB C 5.662 0.577 -2.378 1.00 . A A . 5 SER CB 1 1
19 3426 1 1 6 SER H H 3.814 -0.193 0.166 1.00 . A A . 5 SER H 1 1
19 3427 1 1 6 SER HB2 H 5.808 -0.323 -2.954 1.00 . A A . 5 SER HB2 1 1
19 3428 1 1 6 SER HB3 H 5.821 1.439 -3.012 1.00 . A A . 5 SER HB3 1 1
19 3429 1 1 6 SER N N 4.039 -0.452 -0.753 1.00 . A A . 5 SER N 1 1
19 3430 1 1 7 . C C -0.060 1.171 -4.164 1.00 . A A . 6 BB9 C 1 1
19 3431 1 1 7 . CA C 1.305 0.732 -3.947 1.00 . A A . 6 BB9 CA 1 1
19 3432 1 1 7 . CB C 2.028 -0.023 -4.918 1.00 . A A . 6 BB9 CB 1 1
19 3433 1 1 7 . HB H 1.653 -0.338 -5.880 1.00 . A A . 6 BB9 HB 1 1
19 3434 1 1 7 . N N 2.001 0.999 -2.821 1.00 . A A . 6 BB9 N 1 1
19 3435 1 1 7 . O O -0.716 0.932 -5.177 1.00 . A A . 6 BB9 O 1 1
19 3436 1 1 7 . SG S 3.564 -0.339 -4.309 1.00 . A A . 6 BB9 SG 1 1
19 3437 1 1 8 THR C C -1.910 3.904 -2.826 1.00 . A A . 7 THR C 1 1
19 3438 1 1 8 THR CA C -1.903 2.412 -3.152 1.00 . A A . 7 THR CA 1 1
19 3439 1 1 8 THR CB C -2.810 1.665 -2.151 1.00 . A A . 7 THR CB 1 1
19 3440 1 1 8 THR CG2 C -2.203 1.662 -0.756 1.00 . A A . 7 THR CG2 1 1
19 3441 1 1 8 THR H H 0.030 2.040 -2.364 1.00 . A A . 7 THR H 1 1
19 3442 1 1 8 THR HA H -2.307 2.272 -4.143 1.00 . A A . 7 THR HA 1 1
19 3443 1 1 8 THR HB H -2.916 0.643 -2.483 1.00 . A A . 7 THR HB 1 1
19 3444 1 1 8 THR HG1 H -4.758 1.624 -1.841 1.00 . A A . 7 THR HG1 1 1
19 3445 1 1 8 THR HG21 H -2.209 2.665 -0.357 1.00 . A A . 7 THR HG21 1 1
19 3446 1 1 8 THR HG22 H -1.186 1.301 -0.807 1.00 . A A . 7 THR HG22 1 1
19 3447 1 1 8 THR HG23 H -2.782 1.015 -0.114 1.00 . A A . 7 THR HG23 1 1
19 3448 1 1 8 THR N N -0.543 1.875 -3.142 1.00 . A A . 7 THR N 1 1
19 3449 1 1 8 THR O O -0.890 4.466 -2.427 1.00 . A A . 7 THR O 1 1
19 3450 1 1 8 THR OG1 O -4.105 2.275 -2.111 1.00 . A A . 7 THR OG1 1 1
19 3451 1 1 9 DBU C C -3.831 6.367 -1.480 1.00 . A A . 8 DBU C 1 1
19 3452 1 1 9 DBU CA C -3.280 5.978 -2.801 1.00 . A A . 8 DBU CA 1 1
19 3453 1 1 9 DBU CB C -3.012 6.903 -3.716 1.00 . A A . 8 DBU CB 1 1
19 3454 1 1 9 DBU CG C -2.441 6.565 -5.101 1.00 . A A . 8 DBU CG 1 1
19 3455 1 1 9 DBU HG1 H -1.485 6.076 -4.987 1.00 . A A . 8 DBU HG1 1 1
19 3456 1 1 9 DBU HG2 H -2.314 7.474 -5.670 1.00 . A A . 8 DBU HG2 1 1
19 3457 1 1 9 DBU HG3 H -3.123 5.907 -5.620 1.00 . A A . 8 DBU HG3 1 1
19 3458 1 1 9 DBU N N -3.066 4.540 -2.996 1.00 . A A . 8 DBU N 1 1
19 3459 1 1 10 . C C -5.003 5.426 1.759 1.00 . A A . 9 BB9 C 1 1
19 3460 1 1 10 . CA C -4.602 6.135 0.557 1.00 . A A . 9 BB9 CA 1 1
19 3461 1 1 10 . CB C -4.690 7.559 0.445 1.00 . A A . 9 BB9 CB 1 1
19 3462 1 1 10 . HB H -5.050 8.231 1.210 1.00 . A A . 9 BB9 HB 1 1
19 3463 1 1 10 . N N -4.116 5.519 -0.546 1.00 . A A . 9 BB9 N 1 1
19 3464 1 1 10 . O O -5.429 5.971 2.777 1.00 . A A . 9 BB9 O 1 1
19 3465 1 1 10 . SG S -4.140 8.012 -1.082 1.00 . A A . 9 BB9 SG 1 1
19 3466 1 1 11 . C C -3.997 3.012 3.660 1.00 . A A . 10 TS9 C 1 1
19 3467 1 1 11 . CA C -5.213 3.210 2.753 1.00 . A A . 10 TS9 CA 1 1
19 3468 1 1 11 . CB C -5.747 1.837 2.211 1.00 . A A . 10 TS9 CB 1 1
19 3469 1 1 11 . CD1 C -7.543 0.974 0.521 1.00 . A A . 10 TS9 CD1 1 1
19 3470 1 1 11 . CG1 C -7.040 2.130 1.375 1.00 . A A . 10 TS9 CG1 1 1
19 3471 1 1 11 . CG2 C -6.051 0.902 3.341 1.00 . A A . 10 TS9 CG2 1 1
19 3472 1 1 11 . H H -4.535 3.725 0.813 1.00 . A A . 10 TS9 H 1 1
19 3473 1 1 11 . HA H -5.998 3.687 3.321 1.00 . A A . 10 TS9 HA 1 1
19 3474 1 1 11 . HD11 H -6.908 0.865 -0.345 1.00 . A A . 10 TS9 HD11 1 1
19 3475 1 1 11 . HD12 H -8.555 1.178 0.202 1.00 . A A . 10 TS9 HD12 1 1
19 3476 1 1 11 . HD13 H -7.525 0.061 1.098 1.00 . A A . 10 TS9 HD13 1 1
19 3477 1 1 11 . HD2 H -8.462 3.322 2.046 1.00 . A A . 10 TS9 HD2 1 1
19 3478 1 1 11 . HG1 H -6.858 2.970 0.724 1.00 . A A . 10 TS9 HG1 1 1
19 3479 1 1 11 . HG21 H -6.579 0.039 2.964 1.00 . A A . 10 TS9 HG21 1 1
19 3480 1 1 11 . HG22 H -6.664 1.407 4.073 1.00 . A A . 10 TS9 HG22 1 1
19 3481 1 1 11 . HG23 H -5.129 0.582 3.803 1.00 . A A . 10 TS9 HG23 1 1
19 3482 1 1 11 . HG3 H -4.868 1.604 0.478 1.00 . A A . 10 TS9 HG3 1 1
19 3483 1 1 11 . N N -4.870 4.106 1.652 1.00 . A A . 10 TS9 N 1 1
19 3484 1 1 11 . OD2 O -8.055 2.498 2.320 1.00 . A A . 10 TS9 OD2 1 1
19 3485 1 1 11 . OG3 O -4.768 1.259 1.368 1.00 . A A . 10 TS9 OG3 1 1
19 3486 1 1 12 . C C -0.651 1.888 4.191 1.00 . A A . 11 BB9 C 1 1
19 3487 1 1 12 . CA C -1.987 2.435 4.317 1.00 . A A . 11 BB9 CA 1 1
19 3488 1 1 12 . CB C -2.475 2.979 5.545 1.00 . A A . 11 BB9 CB 1 1
19 3489 1 1 12 . HB H -1.925 3.038 6.472 1.00 . A A . 11 BB9 HB 1 1
19 3490 1 1 12 . N N -2.875 2.478 3.297 1.00 . A A . 11 BB9 N 1 1
19 3491 1 1 12 . O O 0.167 1.831 5.109 1.00 . A A . 11 BB9 O 1 1
19 3492 1 1 12 . SG S -4.055 3.513 5.304 1.00 . A A . 11 BB9 SG 1 1
19 3493 1 1 13 THR C C 1.480 1.626 1.387 1.00 . A A . 12 THR C 1 1
19 3494 1 1 13 THR CA C 0.921 0.902 2.608 1.00 . A A . 12 THR CA 1 1
19 3495 1 1 13 THR CB C 0.854 -0.619 2.364 1.00 . A A . 12 THR CB 1 1
19 3496 1 1 13 THR CG2 C 0.507 -1.365 3.641 1.00 . A A . 12 THR CG2 1 1
19 3497 1 1 13 THR H H -1.090 1.488 2.278 1.00 . A A . 12 THR H 1 1
19 3498 1 1 13 THR HA H 1.582 1.070 3.444 1.00 . A A . 12 THR HA 1 1
19 3499 1 1 13 THR HB H 1.812 -0.969 2.003 1.00 . A A . 12 THR HB 1 1
19 3500 1 1 13 THR HG21 H 1.263 -1.172 4.387 1.00 . A A . 12 THR HG21 1 1
19 3501 1 1 13 THR HG22 H 0.463 -2.425 3.439 1.00 . A A . 12 THR HG22 1 1
19 3502 1 1 13 THR HG23 H -0.452 -1.028 4.005 1.00 . A A . 12 THR HG23 1 1
19 3503 1 1 13 THR N N -0.388 1.447 2.962 1.00 . A A . 12 THR N 1 1
19 3504 1 1 13 THR OG1 O -0.213 -0.937 1.383 1.00 . A A . 12 THR OG1 1 1
19 3505 1 1 14 . C C 4.109 1.973 -1.031 1.00 . A A . 13 BB9 C 1 1
19 3506 1 1 14 . CA C 2.842 2.153 -0.244 1.00 . A A . 13 BB9 CA 1 1
19 3507 1 1 14 . CB C 1.816 3.119 -0.489 1.00 . A A . 13 BB9 CB 1 1
19 3508 1 1 14 . HB H 1.816 3.852 -1.283 1.00 . A A . 13 BB9 HB 1 1
19 3509 1 1 14 . N N 2.604 1.347 0.814 1.00 . A A . 13 BB9 N 1 1
19 3510 1 1 14 . SG S 0.607 2.921 0.667 1.00 . A A . 13 BB9 SG 1 1
19 3511 1 1 15 . C C 7.278 1.742 0.915 1.00 . A A . 14 MH6 C 1 1
19 3512 1 1 15 . CA C 6.287 1.510 -0.159 1.00 . A A . 14 MH6 CA 1 1
19 3513 1 1 15 . CB C 6.681 0.602 -1.246 1.00 . A A . 14 MH6 CB 1 1
19 3514 1 1 15 . HB2 H 6.781 -0.396 -0.852 1.00 . A A . 14 MH6 HB2 1 1
19 3515 1 1 15 . HB3 H 7.633 0.917 -1.651 1.00 . A A . 14 MH6 HB3 1 1
19 3516 1 1 15 . N N 5.170 2.131 -0.022 1.00 . A A . 14 MH6 N 1 1
19 3517 1 1 16 . C C 10.499 1.127 2.310 1.00 . A A . 15 BB9 C 1 1
19 3518 1 1 16 . CA C 9.151 1.583 2.031 1.00 . A A . 15 BB9 CA 1 1
19 3519 1 1 16 . CB C 8.452 2.484 2.895 1.00 . A A . 15 BB9 CB 1 1
19 3520 1 1 16 . HB H 8.836 2.904 3.813 1.00 . A A . 15 BB9 HB 1 1
19 3521 1 1 16 . N N 8.449 1.201 0.939 1.00 . A A . 15 BB9 N 1 1
19 3522 1 1 16 . O O 11.150 1.458 3.299 1.00 . A A . 15 BB9 O 1 1
19 3523 1 1 16 . SG S 6.928 2.780 2.240 1.00 . A A . 15 BB9 SG 1 1
19 3524 1 1 17 DHA C C 12.463 -1.223 0.192 1.00 . A A . 16 DHA C 1 1
19 3525 1 1 17 DHA CA C 12.292 -0.337 1.338 1.00 . A A . 16 DHA CA 1 1
19 3526 1 1 17 DHA CB C 13.257 -0.155 2.232 1.00 . A A . 16 DHA CB 1 1
19 3527 1 1 17 DHA H H 10.350 0.095 0.630 1.00 . A A . 16 DHA H 1 1
19 3528 1 1 17 DHA HB1 H 13.101 0.506 3.069 1.00 . A A . 16 DHA HB1 1 1
19 3529 1 1 17 DHA HB2 H 14.199 -0.665 2.126 1.00 . A A . 16 DHA HB2 1 1
19 3530 1 1 17 DHA N N 10.960 0.298 1.370 1.00 . A A . 16 DHA N 1 1
19 3531 1 1 17 DHA O O 11.512 -1.328 -0.582 1.00 . A A . 16 DHA O 1 1
19 3532 1 1 18 NH2 HN1 H 13.704 -2.468 -0.766 1.00 . A A . 17 NH2 HN1 1 1
19 3533 1 1 18 NH2 HN2 H 14.338 -1.766 0.649 1.00 . A A . 17 NH2 HN2 1 1
19 3534 1 1 18 NH2 N N 13.608 -1.879 0.011 1.00 . A A . 17 NH2 N 1 1
20 3535 1 1 1 QUA C10 C -3.087 -2.414 -2.289 1.00 . A A . 0 QUA C10 1 1
20 3536 1 1 1 QUA C11 C 0.169 -1.214 0.146 1.00 . A A . 0 QUA C11 1 1
20 3537 1 1 1 QUA C13 C -1.516 -2.833 -4.263 1.00 . A A . 0 QUA C13 1 1
20 3538 1 1 1 QUA C14 C -1.440 -4.350 -4.357 1.00 . A A . 0 QUA C14 1 1
20 3539 1 1 1 QUA C2 C -0.994 -1.632 -0.696 1.00 . A A . 0 QUA C2 1 1
20 3540 1 1 1 QUA C3 C -0.729 -2.011 -2.003 1.00 . A A . 0 QUA C3 1 1
20 3541 1 1 1 QUA C4 C -1.787 -2.411 -2.820 1.00 . A A . 0 QUA C4 1 1
20 3542 1 1 1 QUA C5 C -4.264 -2.821 -3.074 1.00 . A A . 0 QUA C5 1 1
20 3543 1 1 1 QUA C6 C -5.396 -3.113 -2.507 1.00 . A A . 0 QUA C6 1 1
20 3544 1 1 1 QUA C7 C -5.585 -3.058 -0.987 1.00 . A A . 0 QUA C7 1 1
20 3545 1 1 1 QUA C8 C -4.645 -2.000 -0.344 1.00 . A A . 0 QUA C8 1 1
20 3546 1 1 1 QUA C9 C -3.255 -2.018 -0.972 1.00 . A A . 0 QUA C9 1 1
20 3547 1 1 1 QUA H13 H -2.320 -2.494 -4.896 1.00 . A A . 0 QUA H13 1 1
20 3548 1 1 1 QUA H141 H -1.218 -4.636 -5.373 1.00 . A A . 0 QUA H141 1 1
20 3549 1 1 1 QUA H142 H -2.386 -4.777 -4.060 1.00 . A A . 0 QUA H142 1 1
20 3550 1 1 1 QUA H143 H -0.660 -4.711 -3.703 1.00 . A A . 0 QUA H143 1 1
20 3551 1 1 1 QUA H15 H 0.099 -2.856 -5.396 1.00 . A A . 0 QUA H15 1 1
20 3552 1 1 1 QUA H16 H -5.747 -0.674 -1.301 1.00 . A A . 0 QUA H16 1 1
20 3553 1 1 1 QUA HC3 H 0.283 -1.999 -2.383 1.00 . A A . 0 QUA HC3 1 1
20 3554 1 1 1 QUA HC5 H -4.189 -2.879 -4.149 1.00 . A A . 0 QUA HC5 1 1
20 3555 1 1 1 QUA HC6 H -6.231 -3.405 -3.128 1.00 . A A . 0 QUA HC6 1 1
20 3556 1 1 1 QUA HC71 H -6.607 -2.799 -0.758 1.00 . A A . 0 QUA HC71 1 1
20 3557 1 1 1 QUA HC8 H -4.563 -2.219 0.709 1.00 . A A . 0 QUA HC8 1 1
20 3558 1 1 1 QUA N1 N -2.242 -1.625 -0.154 1.00 . A A . 0 QUA N1 1 1
20 3559 1 1 1 QUA O12 O 1.323 -1.156 -0.278 1.00 . A A . 0 QUA O12 1 1
20 3560 1 1 1 QUA O15 O -0.289 -2.270 -4.742 1.00 . A A . 0 QUA O15 1 1
20 3561 1 1 1 QUA O16 O -5.235 -0.705 -0.488 1.00 . A A . 0 QUA O16 1 1
20 3562 1 1 2 ILE C C -4.447 -4.977 1.795 1.00 . A A . 1 ILE C 1 1
20 3563 1 1 2 ILE CA C -5.674 -4.612 0.964 1.00 . A A . 1 ILE CA 1 1
20 3564 1 1 2 ILE CB C -6.751 -5.701 1.147 1.00 . A A . 1 ILE CB 1 1
20 3565 1 1 2 ILE CD1 C -7.285 -8.138 0.608 1.00 . A A . 1 ILE CD1 1 1
20 3566 1 1 2 ILE CG1 C -6.410 -6.938 0.309 1.00 . A A . 1 ILE CG1 1 1
20 3567 1 1 2 ILE CG2 C -8.119 -5.152 0.768 1.00 . A A . 1 ILE CG2 1 1
20 3568 1 1 2 ILE H H -4.369 -4.649 -0.601 1.00 . A A . 1 ILE H 1 1
20 3569 1 1 2 ILE HA H -6.074 -3.675 1.327 1.00 . A A . 1 ILE HA 1 1
20 3570 1 1 2 ILE HB H -6.778 -5.977 2.192 1.00 . A A . 1 ILE HB 1 1
20 3571 1 1 2 ILE HD11 H -8.311 -7.908 0.360 1.00 . A A . 1 ILE HD11 1 1
20 3572 1 1 2 ILE HD12 H -7.215 -8.382 1.658 1.00 . A A . 1 ILE HD12 1 1
20 3573 1 1 2 ILE HD13 H -6.953 -8.981 0.020 1.00 . A A . 1 ILE HD13 1 1
20 3574 1 1 2 ILE HG12 H -6.526 -6.698 -0.736 1.00 . A A . 1 ILE HG12 1 1
20 3575 1 1 2 ILE HG13 H -5.384 -7.221 0.496 1.00 . A A . 1 ILE HG13 1 1
20 3576 1 1 2 ILE HG21 H -8.304 -4.239 1.316 1.00 . A A . 1 ILE HG21 1 1
20 3577 1 1 2 ILE HG22 H -8.880 -5.878 1.014 1.00 . A A . 1 ILE HG22 1 1
20 3578 1 1 2 ILE HG23 H -8.145 -4.949 -0.292 1.00 . A A . 1 ILE HG23 1 1
20 3579 1 1 2 ILE N N -5.317 -4.437 -0.474 1.00 . A A . 1 ILE N 1 1
20 3580 1 1 2 ILE O O -4.419 -4.765 3.007 1.00 . A A . 1 ILE O 1 1
20 3581 1 1 3 ALA C C -1.053 -6.042 0.784 1.00 . A A . 2 ALA C 1 1
20 3582 1 1 3 ALA CA C -2.187 -5.896 1.793 1.00 . A A . 2 ALA CA 1 1
20 3583 1 1 3 ALA CB C -2.363 -7.186 2.581 1.00 . A A . 2 ALA CB 1 1
20 3584 1 1 3 ALA H H -3.529 -5.694 0.169 1.00 . A A . 2 ALA H 1 1
20 3585 1 1 3 ALA HA H -1.935 -5.109 2.489 1.00 . A A . 2 ALA HA 1 1
20 3586 1 1 3 ALA HB1 H -2.646 -7.983 1.909 1.00 . A A . 2 ALA HB1 1 1
20 3587 1 1 3 ALA HB2 H -3.134 -7.052 3.325 1.00 . A A . 2 ALA HB2 1 1
20 3588 1 1 3 ALA HB3 H -1.433 -7.440 3.068 1.00 . A A . 2 ALA HB3 1 1
20 3589 1 1 3 ALA N N -3.434 -5.529 1.130 1.00 . A A . 2 ALA N 1 1
20 3590 1 1 3 ALA O O -1.088 -6.924 -0.073 1.00 . A A . 2 ALA O 1 1
20 3591 1 1 4 DHA C C 2.062 -4.031 0.456 1.00 . A A . 3 DHA C 1 1
20 3592 1 1 4 DHA CA C 1.129 -5.059 0.026 1.00 . A A . 3 DHA CA 1 1
20 3593 1 1 4 DHA CB C 1.369 -5.793 -1.051 1.00 . A A . 3 DHA CB 1 1
20 3594 1 1 4 DHA H H -0.111 -4.538 1.652 1.00 . A A . 3 DHA H 1 1
20 3595 1 1 4 DHA HB1 H 0.667 -6.552 -1.360 1.00 . A A . 3 DHA HB1 1 1
20 3596 1 1 4 DHA HB2 H 2.269 -5.630 -1.625 1.00 . A A . 3 DHA HB2 1 1
20 3597 1 1 4 DHA N N -0.052 -5.167 0.903 1.00 . A A . 3 DHA N 1 1
20 3598 1 1 4 DHA O O 1.769 -3.396 1.470 1.00 . A A . 3 DHA O 1 1
20 3599 1 1 5 ALA C C 4.251 -1.749 -1.050 1.00 . A A . 4 ALA C 1 1
20 3600 1 1 5 ALA CA C 4.100 -2.738 0.101 1.00 . A A . 4 ALA CA 1 1
20 3601 1 1 5 ALA CB C 5.453 -3.323 0.478 1.00 . A A . 4 ALA CB 1 1
20 3602 1 1 5 ALA H H 3.361 -4.373 -1.025 1.00 . A A . 4 ALA H 1 1
20 3603 1 1 5 ALA HA H 3.707 -2.216 0.961 1.00 . A A . 4 ALA HA 1 1
20 3604 1 1 5 ALA HB1 H 5.328 -4.028 1.287 1.00 . A A . 4 ALA HB1 1 1
20 3605 1 1 5 ALA HB2 H 6.113 -2.528 0.791 1.00 . A A . 4 ALA HB2 1 1
20 3606 1 1 5 ALA HB3 H 5.877 -3.828 -0.377 1.00 . A A . 4 ALA HB3 1 1
20 3607 1 1 5 ALA N N 3.167 -3.806 -0.249 1.00 . A A . 4 ALA N 1 1
20 3608 1 1 5 ALA O O 4.531 -2.145 -2.182 1.00 . A A . 4 ALA O 1 1
20 3609 1 1 6 SER C C 3.165 0.499 -2.822 1.00 . A A . 5 SER C 1 1
20 3610 1 1 6 SER CA C 4.199 0.610 -1.800 1.00 . A A . 5 SER CA 1 1
20 3611 1 1 6 SER CB C 5.634 0.607 -2.404 1.00 . A A . 5 SER CB 1 1
20 3612 1 1 6 SER H H 3.831 -0.216 0.168 1.00 . A A . 5 SER H 1 1
20 3613 1 1 6 SER HB2 H 5.779 -0.283 -2.995 1.00 . A A . 5 SER HB2 1 1
20 3614 1 1 6 SER HB3 H 5.766 1.479 -3.028 1.00 . A A . 5 SER HB3 1 1
20 3615 1 1 6 SER N N 4.063 -0.461 -0.751 1.00 . A A . 5 SER N 1 1
20 3616 1 1 7 . C C -0.119 1.134 -4.075 1.00 . A A . 6 BB9 C 1 1
20 3617 1 1 7 . CA C 1.250 0.705 -3.885 1.00 . A A . 6 BB9 CA 1 1
20 3618 1 1 7 . CB C 1.957 -0.054 -4.863 1.00 . A A . 6 BB9 CB 1 1
20 3619 1 1 7 . HB H 1.565 -0.379 -5.816 1.00 . A A . 6 BB9 HB 1 1
20 3620 1 1 7 . N N 1.964 0.983 -2.773 1.00 . A A . 6 BB9 N 1 1
20 3621 1 1 7 . O O -0.793 0.894 -5.078 1.00 . A A . 6 BB9 O 1 1
20 3622 1 1 7 . SG S 3.506 -0.358 -4.281 1.00 . A A . 6 BB9 SG 1 1
20 3623 1 1 8 THR C C -1.971 3.839 -2.697 1.00 . A A . 7 THR C 1 1
20 3624 1 1 8 THR CA C -1.951 2.348 -3.020 1.00 . A A . 7 THR CA 1 1
20 3625 1 1 8 THR CB C -2.827 1.591 -1.999 1.00 . A A . 7 THR CB 1 1
20 3626 1 1 8 THR CG2 C -2.195 1.608 -0.612 1.00 . A A . 7 THR CG2 1 1
20 3627 1 1 8 THR H H 0.004 2.002 -2.276 1.00 . A A . 7 THR H 1 1
20 3628 1 1 8 THR HA H -2.379 2.203 -4.001 1.00 . A A . 7 THR HA 1 1
20 3629 1 1 8 THR HB H -2.918 0.564 -2.322 1.00 . A A . 7 THR HB 1 1
20 3630 1 1 8 THR HG1 H -4.608 1.984 -2.750 1.00 . A A . 7 THR HG1 1 1
20 3631 1 1 8 THR HG21 H -2.750 0.955 0.043 1.00 . A A . 7 THR HG21 1 1
20 3632 1 1 8 THR HG22 H -2.215 2.614 -0.219 1.00 . A A . 7 THR HG22 1 1
20 3633 1 1 8 THR HG23 H -1.173 1.268 -0.678 1.00 . A A . 7 THR HG23 1 1
20 3634 1 1 8 THR N N -0.586 1.831 -3.042 1.00 . A A . 7 THR N 1 1
20 3635 1 1 8 THR O O -1.001 4.384 -2.172 1.00 . A A . 7 THR O 1 1
20 3636 1 1 8 THR OG1 O -4.132 2.178 -1.940 1.00 . A A . 7 THR OG1 1 1
20 3637 1 1 9 DBU C C -3.857 6.320 -1.506 1.00 . A A . 8 DBU C 1 1
20 3638 1 1 9 DBU CA C -3.306 5.930 -2.826 1.00 . A A . 8 DBU CA 1 1
20 3639 1 1 9 DBU CB C -3.043 6.853 -3.745 1.00 . A A . 8 DBU CB 1 1
20 3640 1 1 9 DBU CG C -2.473 6.514 -5.130 1.00 . A A . 8 DBU CG 1 1
20 3641 1 1 9 DBU HG1 H -3.129 5.817 -5.630 1.00 . A A . 8 DBU HG1 1 1
20 3642 1 1 9 DBU HG2 H -1.494 6.071 -5.018 1.00 . A A . 8 DBU HG2 1 1
20 3643 1 1 9 DBU HG3 H -2.394 7.418 -5.717 1.00 . A A . 8 DBU HG3 1 1
20 3644 1 1 9 DBU N N -3.085 4.492 -3.015 1.00 . A A . 8 DBU N 1 1
20 3645 1 1 10 . C C -5.037 5.384 1.730 1.00 . A A . 9 BB9 C 1 1
20 3646 1 1 10 . CA C -4.632 6.091 0.530 1.00 . A A . 9 BB9 CA 1 1
20 3647 1 1 10 . CB C -4.717 7.514 0.417 1.00 . A A . 9 BB9 CB 1 1
20 3648 1 1 10 . HB H -5.077 8.187 1.181 1.00 . A A . 9 BB9 HB 1 1
20 3649 1 1 10 . N N -4.144 5.473 -0.572 1.00 . A A . 9 BB9 N 1 1
20 3650 1 1 10 . O O -5.468 5.928 2.747 1.00 . A A . 9 BB9 O 1 1
20 3651 1 1 10 . SG S -4.163 7.966 -1.108 1.00 . A A . 9 BB9 SG 1 1
20 3652 1 1 11 . C C -4.074 2.947 3.637 1.00 . A A . 10 TS9 C 1 1
20 3653 1 1 11 . CA C -5.275 3.169 2.715 1.00 . A A . 10 TS9 CA 1 1
20 3654 1 1 11 . CB C -5.832 1.812 2.156 1.00 . A A . 10 TS9 CB 1 1
20 3655 1 1 11 . CD1 C -7.706 0.990 0.527 1.00 . A A . 10 TS9 CD1 1 1
20 3656 1 1 11 . CG1 C -7.136 2.139 1.348 1.00 . A A . 10 TS9 CG1 1 1
20 3657 1 1 11 . CG2 C -6.127 0.855 3.270 1.00 . A A . 10 TS9 CG2 1 1
20 3658 1 1 11 . H H -4.547 3.684 0.793 1.00 . A A . 10 TS9 H 1 1
20 3659 1 1 11 . HA H -6.059 3.656 3.276 1.00 . A A . 10 TS9 HA 1 1
20 3660 1 1 11 . HD11 H -7.859 0.131 1.162 1.00 . A A . 10 TS9 HD11 1 1
20 3661 1 1 11 . HD12 H -7.015 0.737 -0.262 1.00 . A A . 10 TS9 HD12 1 1
20 3662 1 1 11 . HD13 H -8.649 1.291 0.096 1.00 . A A . 10 TS9 HD13 1 1
20 3663 1 1 11 . HD2 H -8.399 1.798 2.827 1.00 . A A . 10 TS9 HD2 1 1
20 3664 1 1 11 . HG1 H -6.942 2.963 0.679 1.00 . A A . 10 TS9 HG1 1 1
20 3665 1 1 11 . HG21 H -6.758 1.337 4.002 1.00 . A A . 10 TS9 HG21 1 1
20 3666 1 1 11 . HG22 H -5.204 0.545 3.736 1.00 . A A . 10 TS9 HG22 1 1
20 3667 1 1 11 . HG23 H -6.635 -0.012 2.876 1.00 . A A . 10 TS9 HG23 1 1
20 3668 1 1 11 . HG3 H -4.832 0.295 1.425 1.00 . A A . 10 TS9 HG3 1 1
20 3669 1 1 11 . N N -4.904 4.064 1.624 1.00 . A A . 10 TS9 N 1 1
20 3670 1 1 11 . OD2 O -8.111 2.557 2.314 1.00 . A A . 10 TS9 OD2 1 1
20 3671 1 1 11 . OG3 O -4.874 1.243 1.283 1.00 . A A . 10 TS9 OG3 1 1
20 3672 1 1 12 . C C -0.719 1.860 4.198 1.00 . A A . 11 BB9 C 1 1
20 3673 1 1 12 . CA C -2.069 2.377 4.315 1.00 . A A . 11 BB9 CA 1 1
20 3674 1 1 12 . CB C -2.596 2.854 5.555 1.00 . A A . 11 BB9 CB 1 1
20 3675 1 1 12 . HB H -2.067 2.879 6.496 1.00 . A A . 11 BB9 HB 1 1
20 3676 1 1 12 . N N -2.935 2.451 3.277 1.00 . A A . 11 BB9 N 1 1
20 3677 1 1 12 . O O 0.081 1.791 5.131 1.00 . A A . 11 BB9 O 1 1
20 3678 1 1 12 . SG S -4.178 3.369 5.301 1.00 . A A . 11 BB9 SG 1 1
20 3679 1 1 13 THR C C 1.467 1.636 1.412 1.00 . A A . 12 THR C 1 1
20 3680 1 1 13 THR CA C 0.894 0.915 2.630 1.00 . A A . 12 THR CA 1 1
20 3681 1 1 13 THR CB C 0.834 -0.607 2.391 1.00 . A A . 12 THR CB 1 1
20 3682 1 1 13 THR CG2 C 0.453 -1.351 3.660 1.00 . A A . 12 THR CG2 1 1
20 3683 1 1 13 THR H H -1.103 1.523 2.263 1.00 . A A . 12 THR H 1 1
20 3684 1 1 13 THR HA H 1.544 1.088 3.474 1.00 . A A . 12 THR HA 1 1
20 3685 1 1 13 THR HB H 1.799 -0.959 2.053 1.00 . A A . 12 THR HB 1 1
20 3686 1 1 13 THR HG21 H 0.430 -2.413 3.462 1.00 . A A . 12 THR HG21 1 1
20 3687 1 1 13 THR HG22 H -0.522 -1.026 3.990 1.00 . A A . 12 THR HG22 1 1
20 3688 1 1 13 THR HG23 H 1.181 -1.145 4.431 1.00 . A A . 12 THR HG23 1 1
20 3689 1 1 13 THR N N -0.423 1.455 2.964 1.00 . A A . 12 THR N 1 1
20 3690 1 1 13 THR OG1 O -0.211 -0.926 1.389 1.00 . A A . 12 THR OG1 1 1
20 3691 1 1 14 . C C 4.098 1.967 -1.011 1.00 . A A . 13 BB9 C 1 1
20 3692 1 1 14 . CA C 2.836 2.154 -0.218 1.00 . A A . 13 BB9 CA 1 1
20 3693 1 1 14 . CB C 1.823 3.134 -0.455 1.00 . A A . 13 BB9 CB 1 1
20 3694 1 1 14 . HB H 1.833 3.872 -1.244 1.00 . A A . 13 BB9 HB 1 1
20 3695 1 1 14 . N N 2.588 1.344 0.837 1.00 . A A . 13 BB9 N 1 1
20 3696 1 1 14 . SG S 0.612 2.947 0.700 1.00 . A A . 13 BB9 SG 1 1
20 3697 1 1 15 . C C 7.289 1.705 0.891 1.00 . A A . 14 MH6 C 1 1
20 3698 1 1 15 . CA C 6.287 1.501 -0.175 1.00 . A A . 14 MH6 CA 1 1
20 3699 1 1 15 . CB C 6.677 0.631 -1.294 1.00 . A A . 14 MH6 CB 1 1
20 3700 1 1 15 . HB2 H 6.811 -0.375 -0.928 1.00 . A A . 14 MH6 HB2 1 1
20 3701 1 1 15 . HB3 H 7.612 0.979 -1.712 1.00 . A A . 14 MH6 HB3 1 1
20 3702 1 1 15 . N N 5.166 2.108 -0.006 1.00 . A A . 14 MH6 N 1 1
20 3703 1 1 16 . C C 10.528 1.044 2.215 1.00 . A A . 15 BB9 C 1 1
20 3704 1 1 16 . CA C 9.178 1.512 1.972 1.00 . A A . 15 BB9 CA 1 1
20 3705 1 1 16 . CB C 8.493 2.386 2.874 1.00 . A A . 15 BB9 CB 1 1
20 3706 1 1 16 . HB H 8.892 2.779 3.797 1.00 . A A . 15 BB9 HB 1 1
20 3707 1 1 16 . N N 8.461 1.162 0.882 1.00 . A A . 15 BB9 N 1 1
20 3708 1 1 16 . O O 11.201 1.351 3.198 1.00 . A A . 15 BB9 O 1 1
20 3709 1 1 16 . SG S 6.959 2.702 2.251 1.00 . A A . 15 BB9 SG 1 1
20 3710 1 1 17 DHA C C 12.401 -1.342 0.059 1.00 . A A . 16 DHA C 1 1
20 3711 1 1 17 DHA CA C 12.291 -0.409 1.176 1.00 . A A . 16 DHA CA 1 1
20 3712 1 1 17 DHA CB C 13.302 -0.191 2.011 1.00 . A A . 16 DHA CB 1 1
20 3713 1 1 17 DHA H H 10.331 0.031 0.529 1.00 . A A . 16 DHA H 1 1
20 3714 1 1 17 DHA HB1 H 13.189 0.504 2.827 1.00 . A A . 16 DHA HB1 1 1
20 3715 1 1 17 DHA HB2 H 14.238 -0.706 1.877 1.00 . A A . 16 DHA HB2 1 1
20 3716 1 1 17 DHA N N 10.964 0.228 1.252 1.00 . A A . 16 DHA N 1 1
20 3717 1 1 17 DHA O O 11.410 -1.478 -0.657 1.00 . A A . 16 DHA O 1 1
20 3718 1 1 18 NH2 HN1 H 13.589 -2.628 -0.911 1.00 . A A . 17 NH2 HN1 1 1
20 3719 1 1 18 NH2 HN2 H 14.298 -1.868 0.438 1.00 . A A . 17 NH2 HN2 1 1
20 3720 1 1 18 NH2 N N 13.535 -2.005 -0.156 1.00 . A A . 17 NH2 N 1 1
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