NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
532101 |
2l2w   |
17153 | cing | 4-filtered-FRED | STAR | entry | full | 178 |
data_FRED_restraints_with_modified_coordinates_PDB_code_2l2w
# This FRED archive file contains, for PDB entry <2l2w>:
#
# - 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_2l2w
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 2l2w
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 1661.86
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 DHA 18 DHA 1 1
1 1 NH2 19 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 DHA $DHA 1 1
19 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
123 1 . . . 1 1
124 1 . . . 1 1
125 1 . . . 1 1
126 1 . . . 1 1
127 1 . . . 1 1
128 1 . . . 1 1
129 1 . . . 1 1
130 1 . . . 1 1
131 1 . . . 1 1
132 1 . . . 1 1
133 1 . . . 1 1
134 1 . . . 1 1
135 1 . . . 1 1
136 1 . . . 1 1
137 1 . . . 1 1
138 1 . . . 1 1
139 1 . . . 1 1
140 1 . . . 1 1
141 1 . . . 1 1
142 1 . . . 1 1
143 1 . . . 1 1
144 1 . . . 1 1
145 1 . . . 1 1
146 1 . . . 1 1
147 1 . . . 1 1
148 1 . . . 1 1
149 1 . . . 1 1
150 1 . . . 1 1
151 1 . . . 1 1
152 1 . . . 1 1
153 1 . . . 1 1
154 1 . . . 1 1
155 1 . . . 1 1
156 1 . . . 1 1
157 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 HC3 . 0 . HC3 1 1
1 1 2 1 1 1 QUA HC5 . 0 . HC5 1 1
2 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
2 1 2 1 1 1 QUA HC8 . 0 . HC8 1 1
3 1 1 1 1 1 QUA HC5 . 0 . HC5 1 1
3 1 2 1 1 1 QUA HC6 . 0 . HC6 1 1
4 1 1 1 1 1 QUA HC5 . 0 . HC5 1 1
4 1 2 1 1 1 QUA HC71 . 0 . HC71 1 1
5 1 1 1 1 1 QUA HC5 . 0 . HC5 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 HC5 . 0 . HC5 1 1
7 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
7 1 2 1 1 1 QUA HC71 . 0 . HC71 1 1
8 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
8 1 2 1 1 1 QUA HC8 . 0 . HC8 1 1
9 1 1 1 1 1 QUA H13 . 0 . H13 1 1
9 1 2 1 1 1 QUA HC6 . 0 . HC6 1 1
10 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
10 1 2 1 1 1 QUA HC8 . 0 . HC8 1 1
11 1 1 1 1 2 ILE HA . 1 . HA 1 1
11 1 2 1 1 2 ILE HB . 1 . HB 1 1
12 1 1 1 1 2 ILE HA . 1 . HA 1 1
12 1 2 1 1 2 ILE MG . 1 . HG2# 1 1
13 1 1 1 1 2 ILE HB . 1 . HB 1 1
13 1 2 1 1 2 ILE HG13 . 1 . HG13 1 1
14 1 1 1 1 2 ILE HB . 1 . HB 1 1
14 1 2 1 1 2 ILE MG . 1 . HG2# 1 1
15 1 1 1 1 2 ILE MD . 1 . HD1# 1 1
15 1 2 1 1 2 ILE HG12 . 1 . HG12 1 1
16 1 1 1 1 2 ILE MD . 1 . HD1# 1 1
16 1 2 1 1 2 ILE HG13 . 1 . HG13 1 1
17 1 1 1 1 3 ALA H . 2 . H 1 1
17 1 2 1 1 3 ALA HA . 2 . HA 1 1
18 1 1 1 1 3 ALA H . 2 . H 1 1
18 1 2 1 1 3 ALA MB . 2 . HB# 1 1
19 1 1 1 1 3 ALA HA . 2 . HA 1 1
19 1 2 1 1 3 ALA MB . 2 . HB# 1 1
20 1 1 1 1 4 DHA H . 3 . H 1 1
20 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
21 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
21 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
22 1 1 1 1 5 ALA H . 4 . H 1 1
22 1 2 1 1 5 ALA HA . 4 . HA 1 1
23 1 1 1 1 5 ALA H . 4 . H 1 1
23 1 2 1 1 5 ALA MB . 4 . HB# 1 1
24 1 1 1 1 5 ALA HA . 4 . HA 1 1
24 1 2 1 1 5 ALA MB . 4 . HB# 1 1
25 1 1 1 1 6 SER H . 5 . H 1 1
25 1 2 1 1 6 SER HB2 . 5 . HB2 1 1
26 1 1 1 1 6 SER H . 5 . H 1 1
26 1 2 1 1 6 SER HB3 . 5 . HB3 1 1
27 1 1 1 1 8 THR H . 7 . H 1 1
27 1 2 1 1 8 THR HA . 7 . HA 1 1
28 1 1 1 1 8 THR H . 7 . H 1 1
28 1 2 1 1 8 THR HB . 7 . HB 1 1
29 1 1 1 1 8 THR H . 7 . H 1 1
29 1 2 1 1 8 THR MG . 7 . HG2# 1 1
30 1 1 1 1 8 THR HA . 7 . HA 1 1
30 1 2 1 1 8 THR HB . 7 . HB 1 1
31 1 1 1 1 8 THR HA . 7 . HA 1 1
31 1 2 1 1 8 THR MG . 7 . HG2# 1 1
32 1 1 1 1 8 THR HB . 7 . HB 1 1
32 1 2 1 1 8 THR MG . 7 . HG2# 1 1
33 1 1 1 1 10 . HA . 9 . HA 1 1
33 1 2 1 1 10 . HB2 . 9 . HB2 1 1
34 1 1 1 1 10 . HA . 9 . HA 1 1
34 1 2 1 1 10 . HB3 . 9 . HB3 1 1
35 1 1 1 1 10 . HB2 . 9 . HB2 1 1
35 1 2 1 1 10 . HB3 . 9 . HB3 1 1
36 1 1 1 1 11 . H . 10 . H 1 1
36 1 2 1 1 11 . HA . 10 . HA 1 1
37 1 1 1 1 11 . H . 10 . H 1 1
37 1 2 1 1 11 . HG1 . 10 . HG1 1 1
38 1 1 1 1 11 . HA . 10 . HA 1 1
38 1 2 1 1 11 . HG1 . 10 . HG1 1 1
39 1 1 1 1 13 THR H . 12 . H 1 1
39 1 2 1 1 13 THR HA . 12 . HA 1 1
40 1 1 1 1 13 THR H . 12 . H 1 1
40 1 2 1 1 13 THR HB . 12 . HB 1 1
41 1 1 1 1 13 THR H . 12 . H 1 1
41 1 2 1 1 13 THR MG . 12 . HG2# 1 1
42 1 1 1 1 13 THR HA . 12 . HA 1 1
42 1 2 1 1 13 THR HB . 12 . HB 1 1
43 1 1 1 1 13 THR HA . 12 . HA 1 1
43 1 2 1 1 13 THR MG . 12 . HG2# 1 1
44 1 1 1 1 13 THR HB . 12 . HB 1 1
44 1 2 1 1 13 THR MG . 12 . HG2# 1 1
45 1 1 1 1 15 . HB2 . 14 . HB2 1 1
45 1 2 1 1 15 . HB3 . 14 . HB3 1 1
46 1 1 1 1 17 DHA H . 16 . H 1 1
46 1 2 1 1 17 DHA HB1 . 16 . HB1 1 1
47 1 1 1 1 17 DHA H . 16 . H 1 1
47 1 2 1 1 17 DHA HB2 . 16 . HB2 1 1
48 1 1 1 1 17 DHA HB1 . 16 . HB1 1 1
48 1 2 1 1 17 DHA HB2 . 16 . HB2 1 1
49 1 1 1 1 18 DHA H . 17 . H 1 1
49 1 2 1 1 18 DHA HB1 . 17 . HB1 1 1
50 1 1 1 1 18 DHA H . 17 . H 1 1
50 1 2 1 1 18 DHA HB2 . 17 . HB2 1 1
51 1 1 1 1 18 DHA HB1 . 17 . HB1 1 1
51 1 2 1 1 18 DHA HB2 . 17 . HB2 1 1
52 1 1 1 1 19 NH2 HN1 . 18 . HN1 1 1
52 1 2 1 1 19 NH2 HN2 . 18 . HN2 1 1
53 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
53 1 2 1 1 2 ILE HA . 1 . HA 1 1
54 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
54 1 2 1 1 2 ILE HA . 1 . HA 1 1
55 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
55 1 2 1 1 2 ILE MG . 1 . HG2# 1 1
56 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
56 1 2 1 1 2 ILE HA . 1 . HA 1 1
57 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
57 1 2 1 1 2 ILE HB . 1 . HB 1 1
58 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
58 1 2 1 1 2 ILE HG12 . 1 . HG12 1 1
59 1 1 1 1 2 ILE HA . 1 . HA 1 1
59 1 2 1 1 3 ALA H . 2 . H 1 1
60 1 1 1 1 2 ILE HA . 1 . HA 1 1
60 1 2 1 1 3 ALA HA . 2 . HA 1 1
61 1 1 1 1 2 ILE HA . 1 . HA 1 1
61 1 2 1 1 3 ALA MB . 2 . HB# 1 1
62 1 1 1 1 2 ILE HB . 1 . HB 1 1
62 1 2 1 1 3 ALA H . 2 . H 1 1
63 1 1 1 1 2 ILE HB . 1 . HB 1 1
63 1 2 1 1 3 ALA MB . 2 . HB# 1 1
64 1 1 1 1 2 ILE HG13 . 1 . HG13 1 1
64 1 2 1 1 3 ALA H . 2 . H 1 1
65 1 1 1 1 3 ALA H . 2 . H 1 1
65 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
66 1 1 1 1 3 ALA HA . 2 . HA 1 1
66 1 2 1 1 4 DHA H . 3 . H 1 1
67 1 1 1 1 3 ALA MB . 2 . HB# 1 1
67 1 2 1 1 4 DHA H . 3 . H 1 1
68 1 1 1 1 3 ALA MB . 2 . HB# 1 1
68 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
69 1 1 1 1 4 DHA H . 3 . H 1 1
69 1 2 1 1 5 ALA HA . 4 . HA 1 1
70 1 1 1 1 4 DHA H . 3 . H 1 1
70 1 2 1 1 5 ALA MB . 4 . HB# 1 1
71 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
71 1 2 1 1 5 ALA H . 4 . H 1 1
72 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
72 1 2 1 1 5 ALA H . 4 . H 1 1
73 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
73 1 2 1 1 5 ALA HA . 4 . HA 1 1
74 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
74 1 2 1 1 5 ALA MB . 4 . HB# 1 1
75 1 1 1 1 5 ALA H . 4 . H 1 1
75 1 2 1 1 6 SER H . 5 . H 1 1
76 1 1 1 1 5 ALA HA . 4 . HA 1 1
76 1 2 1 1 6 SER H . 5 . H 1 1
77 1 1 1 1 5 ALA MB . 4 . HB# 1 1
77 1 2 1 1 6 SER H . 5 . H 1 1
78 1 1 1 1 6 SER HB2 . 5 . HB2 1 1
78 1 2 1 1 7 . HB . 6 . HB 1 1
79 1 1 1 1 6 SER HB3 . 5 . HB3 1 1
79 1 2 1 1 7 . HB . 6 . HB 1 1
80 1 1 1 1 7 . HB . 6 . HB 1 1
80 1 2 1 1 8 THR H . 7 . H 1 1
81 1 1 1 1 7 . HB . 6 . HB 1 1
81 1 2 1 1 8 THR HA . 7 . HA 1 1
82 1 1 1 1 7 . HB . 6 . HB 1 1
82 1 2 1 1 8 THR MG . 7 . HG2# 1 1
83 1 1 1 1 10 . HA . 9 . HA 1 1
83 1 2 1 1 11 . H . 10 . H 1 1
84 1 1 1 1 10 . HA . 9 . HA 1 1
84 1 2 1 1 11 . HA . 10 . HA 1 1
85 1 1 1 1 10 . HA . 9 . HA 1 1
85 1 2 1 1 11 . HG1 . 10 . HG1 1 1
86 1 1 1 1 10 . HB2 . 9 . HB2 1 1
86 1 2 1 1 11 . H . 10 . H 1 1
87 1 1 1 1 10 . HB2 . 9 . HB2 1 1
87 1 2 1 1 11 . HA . 10 . HA 1 1
88 1 1 1 1 11 . HA . 10 . HA 1 1
88 1 2 1 1 12 . HB . 11 . HB 1 1
89 1 1 1 1 12 . HB . 11 . HB 1 1
89 1 2 1 1 13 THR H . 12 . H 1 1
90 1 1 1 1 12 . HB . 11 . HB 1 1
90 1 2 1 1 13 THR HA . 12 . HA 1 1
91 1 1 1 1 12 . HB . 11 . HB 1 1
91 1 2 1 1 13 THR MG . 12 . HG2# 1 1
92 1 1 1 1 13 THR HA . 12 . HA 1 1
92 1 2 1 1 14 . HB . 13 . HB 1 1
93 1 1 1 1 16 . HB . 15 . HB 1 1
93 1 2 1 1 17 DHA H . 16 . H 1 1
94 1 1 1 1 16 . HB . 15 . HB 1 1
94 1 2 1 1 17 DHA HB1 . 16 . HB1 1 1
95 1 1 1 1 17 DHA H . 16 . H 1 1
95 1 2 1 1 18 DHA H . 17 . H 1 1
96 1 1 1 1 17 DHA H . 16 . H 1 1
96 1 2 1 1 18 DHA HB1 . 17 . HB1 1 1
97 1 1 1 1 17 DHA HB1 . 16 . HB1 1 1
97 1 2 1 1 18 DHA H . 17 . H 1 1
98 1 1 1 1 17 DHA HB2 . 16 . HB2 1 1
98 1 2 1 1 18 DHA H . 17 . H 1 1
99 1 1 1 1 18 DHA HB2 . 17 . HB2 1 1
99 1 2 1 1 19 NH2 HN1 . 18 . HN1 1 1
100 1 1 1 1 18 DHA HB2 . 17 . HB2 1 1
100 1 2 1 1 19 NH2 HN2 . 18 . HN2 1 1
101 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
101 1 2 1 1 13 THR MG . 12 . HG2# 1 1
102 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
102 1 2 1 1 13 THR MG . 12 . HG2# 1 1
103 1 1 1 1 6 SER H . 5 . H 1 1
103 1 2 1 1 14 . HB . 13 . HB 1 1
104 1 1 1 1 6 SER HB2 . 5 . HB2 1 1
104 1 2 1 1 14 . HB . 13 . HB 1 1
105 1 1 1 1 6 SER HB3 . 5 . HB3 1 1
105 1 2 1 1 14 . HB . 13 . HB 1 1
106 1 1 1 1 6 SER H . 5 . H 1 1
106 1 2 1 1 15 . HB2 . 14 . HB2 1 1
107 1 1 1 1 6 SER H . 5 . H 1 1
107 1 2 1 1 15 . HB3 . 14 . HB3 1 1
108 1 1 1 1 6 SER HB2 . 5 . HB2 1 1
108 1 2 1 1 15 . HB2 . 14 . HB2 1 1
109 1 1 1 1 6 SER HB2 . 5 . HB2 1 1
109 1 2 1 1 15 . HB3 . 14 . HB3 1 1
110 1 1 1 1 6 SER HB3 . 5 . HB3 1 1
110 1 2 1 1 15 . HB2 . 14 . HB2 1 1
111 1 1 1 1 6 SER HB3 . 5 . HB3 1 1
111 1 2 1 1 15 . HB3 . 14 . HB3 1 1
112 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
112 1 2 1 1 4 DHA H . 3 . H 1 1
113 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
113 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
114 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
114 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
115 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
115 1 2 1 1 5 ALA HA . 4 . HA 1 1
116 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
116 1 2 1 1 5 ALA MB . 4 . HB# 1 1
117 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
117 1 2 1 1 6 SER H . 5 . H 1 1
118 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
118 1 2 1 1 7 . HB . 6 . HB 1 1
119 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
119 1 2 1 1 8 THR HA . 7 . HA 1 1
120 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
120 1 2 1 1 8 THR MG . 7 . HG2# 1 1
121 1 1 1 1 1 QUA HC5 . 0 . HC5 1 1
121 1 2 1 1 8 THR HA . 7 . HA 1 1
122 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
122 1 2 1 1 3 ALA H . 2 . H 1 1
123 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
123 1 2 1 1 3 ALA H . 2 . H 1 1
124 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
124 1 2 1 1 3 ALA MB . 2 . HB# 1 1
125 1 1 1 1 1 QUA H13 . 0 . H13 1 1
125 1 2 1 1 7 . HB . 6 . HB 1 1
126 1 1 1 1 1 QUA H13 . 0 . H13 1 1
126 1 2 1 1 8 THR HA . 7 . HA 1 1
127 1 1 1 1 3 ALA HA . 2 . HA 1 1
127 1 2 1 1 13 THR MG . 12 . HG2# 1 1
128 1 1 1 1 3 ALA MB . 2 . HB# 1 1
128 1 2 1 1 13 THR HB . 12 . HB 1 1
129 1 1 1 1 3 ALA MB . 2 . HB# 1 1
129 1 2 1 1 13 THR MG . 12 . HG2# 1 1
130 1 1 1 1 4 DHA H . 3 . H 1 1
130 1 2 1 1 13 THR HB . 12 . HB 1 1
131 1 1 1 1 4 DHA H . 3 . H 1 1
131 1 2 1 1 13 THR MG . 12 . HG2# 1 1
132 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
132 1 2 1 1 7 . HB . 6 . HB 1 1
133 1 1 1 1 5 ALA H . 4 . H 1 1
133 1 2 1 1 13 THR HB . 12 . HB 1 1
134 1 1 1 1 5 ALA HA . 4 . HA 1 1
134 1 2 1 1 13 THR HA . 12 . HA 1 1
135 1 1 1 1 5 ALA HA . 4 . HA 1 1
135 1 2 1 1 13 THR HB . 12 . HB 1 1
136 1 1 1 1 5 ALA HA . 4 . HA 1 1
136 1 2 1 1 13 THR MG . 12 . HG2# 1 1
137 1 1 1 1 5 ALA HA . 4 . HA 1 1
137 1 2 1 1 15 . HB2 . 14 . HB2 1 1
138 1 1 1 1 5 ALA MB . 4 . HB# 1 1
138 1 2 1 1 13 THR HA . 12 . HA 1 1
139 1 1 1 1 5 ALA MB . 4 . HB# 1 1
139 1 2 1 1 13 THR HB . 12 . HB 1 1
140 1 1 1 1 5 ALA MB . 4 . HB# 1 1
140 1 2 1 1 15 . HB2 . 14 . HB2 1 1
141 1 1 1 1 6 SER H . 5 . H 1 1
141 1 2 1 1 13 THR HA . 12 . HA 1 1
142 1 1 1 1 6 SER H . 5 . H 1 1
142 1 2 1 1 13 THR HB . 12 . HB 1 1
143 1 1 1 1 6 SER H . 5 . H 1 1
143 1 2 1 1 13 THR MG . 12 . HG2# 1 1
144 1 1 1 1 8 THR H . 7 . H 1 1
144 1 2 1 1 14 . HB . 13 . HB 1 1
145 1 1 1 1 8 THR HA . 7 . HA 1 1
145 1 2 1 1 14 . HB . 13 . HB 1 1
146 1 1 1 1 8 THR HB . 7 . HB 1 1
146 1 2 1 1 13 THR H . 12 . H 1 1
147 1 1 1 1 8 THR HB . 7 . HB 1 1
147 1 2 1 1 14 . HB . 13 . HB 1 1
148 1 1 1 1 8 THR MG . 7 . HG2# 1 1
148 1 2 1 1 10 . HA . 9 . HA 1 1
149 1 1 1 1 8 THR MG . 7 . HG2# 1 1
149 1 2 1 1 11 . H . 10 . H 1 1
150 1 1 1 1 8 THR MG . 7 . HG2# 1 1
150 1 2 1 1 11 . HA . 10 . HA 1 1
151 1 1 1 1 8 THR MG . 7 . HG2# 1 1
151 1 2 1 1 12 . HB . 11 . HB 1 1
152 1 1 1 1 8 THR MG . 7 . HG2# 1 1
152 1 2 1 1 13 THR H . 12 . H 1 1
153 1 1 1 1 8 THR MG . 7 . HG2# 1 1
153 1 2 1 1 13 THR HA . 12 . HA 1 1
154 1 1 1 1 8 THR MG . 7 . HG2# 1 1
154 1 2 1 1 14 . HB . 13 . HB 1 1
155 1 1 1 1 11 . H . 10 . H 1 1
155 1 2 1 1 13 THR H . 12 . H 1 1
156 1 1 1 1 15 . HB2 . 14 . HB2 1 1
156 1 2 1 1 17 DHA H . 16 . H 1 1
157 1 1 1 1 15 . HB3 . 14 . HB3 1 1
157 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 . . . . . 4.05 2.0 6.1 1 1
2 1 . . . . . 5.25 0.43 6.5 1 1
3 1 . . . . . 2.14 1.57 2.71 1 1
4 1 . . . . . 5.65 0.06 6.5 1 1
5 1 . . . . . 5.41 0.3 6.5 1 1
6 1 . . . . . 1.87 1.43 2.31 1 1
7 1 . . . . . 2.45 1.7 3.2 1 1
8 1 . . . . . 4.19 2.0 6.38 1 1
9 1 . . . . . 4.41 1.98 6.5 1 1
10 1 . . . . . 2.52 1.72 3.32 1 1
11 1 . . . . . 2.58 1.75 3.41 1 1
12 1 . . . . . 2.59 1.75 3.43 1 1
13 1 . . . . . 2.75 1.81 3.69 1 1
14 1 . . . . . 2.4 1.68 3.12 1 1
15 1 . . . . . 2.22 1.23 3.21 1 1
16 1 . . . . . 2.46 1.55 3.37 1 1
17 1 . . . . . 2.49 1.72 3.26 1 1
18 1 . . . . . 2.48 1.71 3.25 1 1
19 1 . . . . . 2.49 1.71 3.27 1 1
20 1 . . . . . 4.0 1.6 6.4 1 1
21 1 . . . . . 1.56 1.25 2.2 1 1
22 1 . . . . . 2.76 1.81 3.71 1 1
23 1 . . . . . 2.56 1.74 3.38 1 1
24 1 . . . . . 2.2 1.59 2.81 1 1
25 1 . . . . . 3.6 1.98 5.22 1 1
26 1 . . . . . 4.03 2.0 6.06 1 1
27 1 . . . . . 2.58 1.75 3.41 1 1
28 1 . . . . . 3.06 1.89 4.23 1 1
29 1 . . . . . 2.54 1.73 3.35 1 1
30 1 . . . . . 2.47 1.71 3.23 1 1
31 1 . . . . . 3.34 1.94 4.74 1 1
32 1 . . . . . 2.21 1.6 2.82 1 1
33 1 . . . . . 2.87 1.84 3.9 1 1
34 1 . . . . . 3.37 1.95 4.79 1 1
35 1 . . . . . 2.49 1.71 3.27 1 1
36 1 . . . . . 2.47 1.71 3.23 1 1
37 1 . . . . . 2.53 1.73 3.33 1 1
38 1 . . . . . 3.13 1.91 4.35 1 1
39 1 . . . . . 2.72 1.8 3.64 1 1
40 1 . . . . . 3.3 1.94 4.66 1 1
41 1 . . . . . 2.66 1.77 3.55 1 1
42 1 . . . . . 2.37 1.67 3.07 1 1
43 1 . . . . . 2.36 1.66 3.06 1 1
44 1 . . . . . 2.16 1.58 2.74 1 1
45 1 . . . . . 2.25 1.61 2.89 1 1
46 1 . . . . . 3.43 1.96 4.9 1 1
47 1 . . . . . 3.59 1.98 5.2 1 1
48 1 . . . . . 1.7 1.34 2.2 1 1
49 1 . . . . . 3.96 1.22 6.5 1 1
50 1 . . . . . 4.02 0.79 6.5 1 1
51 1 . . . . . 1.78 1.39 2.2 1 1
52 1 . . . . . 1.68 1.26 2.2 1 1
53 1 . . . . . 4.5 1.97 6.5 1 1
54 1 . . . . . 2.48 1.71 3.25 1 1
55 1 . . . . . 3.04 1.88 4.2 1 1
56 1 . . . . . 2.17 1.58 2.76 1 1
57 1 . . . . . 4.78 1.92 6.5 1 1
58 1 . . . . . 3.76 2.0 5.52 1 1
59 1 . . . . . 3.14 1.91 4.37 1 1
60 1 . . . . . 4.46 0.98 6.5 1 1
61 1 . . . . . 2.7 1.79 3.61 1 1
62 1 . . . . . 3.23 1.93 4.53 1 1
63 1 . . . . . 3.09 1.9 4.28 1 1
64 1 . . . . . 2.98 1.87 4.09 1 1
65 1 . . . . . 3.24 1.66 4.82 1 1
66 1 . . . . . 2.13 1.56 2.7 1 1
67 1 . . . . . 2.72 1.8 3.64 1 1
68 1 . . . . . 4.71 0.83 6.5 1 1
69 1 . . . . . 4.01 1.2 6.5 1 1
70 1 . . . . . 2.83 1.43 4.23 1 1
71 1 . . . . . 3.78 1.99 5.57 1 1
72 1 . . . . . 1.79 1.39 2.2 1 1
73 1 . . . . . 5.26 1.11 6.5 1 1
74 1 . . . . . 4.27 1.99 6.5 1 1
75 1 . . . . . 3.53 1.35 5.71 1 1
76 1 . . . . . 2.05 1.53 2.57 1 1
77 1 . . . . . 3.38 1.95 4.81 1 1
78 1 . . . . . 3.23 1.4 5.06 1 1
79 1 . . . . . 3.19 1.41 4.97 1 1
80 1 . . . . . 3.84 1.26 6.42 1 1
81 1 . . . . . 4.62 0.89 6.5 1 1
82 1 . . . . . 5.82 0.0 6.5 1 1
83 1 . . . . . 2.82 1.83 3.81 1 1
84 1 . . . . . 4.89 0.71 6.5 1 1
85 1 . . . . . 3.94 2.0 5.88 1 1
86 1 . . . . . 3.87 2.0 5.74 1 1
87 1 . . . . . 3.44 1.37 5.51 1 1
88 1 . . . . . 3.23 1.4 5.06 1 1
89 1 . . . . . 4.41 1.49 6.5 1 1
90 1 . . . . . 4.53 0.95 6.5 1 1
91 1 . . . . . 3.09 1.9 4.28 1 1
92 1 . . . . . 4.18 1.56 6.5 1 1
93 1 . . . . . 4.39 1.01 6.5 1 1
94 1 . . . . . 4.66 0.86 6.5 1 1
95 1 . . . . . 4.28 1.08 6.5 1 1
96 1 . . . . . 4.36 1.03 6.5 1 1
97 1 . . . . . 4.38 1.98 6.5 1 1
98 1 . . . . . 1.99 1.5 2.48 1 1
99 1 . . . . . 3.73 1.99 5.47 1 1
100 1 . . . . . 2.44 1.7 3.18 1 1
101 1 . . . . . 5.03 0.6 6.5 1 1
102 1 . . . . . 4.17 1.13 6.5 1 1
103 1 . . . . . 4.24 1.54 6.5 1 1
104 1 . . . . . 6.5 0.0 6.5 1 1
105 1 . . . . . 4.52 1.96 6.5 1 1
106 1 . . . . . 3.35 1.95 4.75 1 1
107 1 . . . . . 5.17 0.49 6.5 1 1
108 1 . . . . . 2.68 1.78 3.58 1 1
109 1 . . . . . 2.96 1.86 4.06 1 1
110 1 . . . . . 3.38 1.95 4.81 1 1
111 1 . . . . . 2.59 1.75 3.43 1 1
112 1 . . . . . 3.97 1.61 6.33 1 1
113 1 . . . . . 3.51 1.97 5.05 1 1
114 1 . . . . . 3.1 1.65 4.55 1 1
115 1 . . . . . 3.09 1.42 4.76 1 1
116 1 . . . . . 3.34 1.39 5.29 1 1
117 1 . . . . . 2.69 1.42 3.96 1 1
118 1 . . . . . 3.23 1.93 4.53 1 1
119 1 . . . . . 5.01 0.61 6.5 1 1
120 1 . . . . . 3.86 2.0 5.72 1 1
121 1 . . . . . 5.09 0.55 6.5 1 1
122 1 . . . . . 5.1 0.55 6.5 1 1
123 1 . . . . . 3.11 1.9 4.32 1 1
124 1 . . . . . 2.88 1.43 4.33 1 1
125 1 . . . . . 4.17 2.0 6.34 1 1
126 1 . . . . . 4.46 1.98 6.5 1 1
127 1 . . . . . 2.95 1.86 4.04 1 1
128 1 . . . . . 4.89 0.11 6.5 1 1
129 1 . . . . . 3.32 1.94 4.7 1 1
130 1 . . . . . 3.57 1.98 5.16 1 1
131 1 . . . . . 2.48 1.71 3.25 1 1
132 1 . . . . . 3.32 1.11 5.53 1 1
133 1 . . . . . 4.46 0.97 6.5 1 1
134 1 . . . . . 4.32 1.98 6.5 1 1
135 1 . . . . . 2.27 1.63 2.91 1 1
136 1 . . . . . 3.41 1.95 4.87 1 1
137 1 . . . . . 4.89 0.7 6.5 1 1
138 1 . . . . . 4.49 0.97 6.5 1 1
139 1 . . . . . 4.09 2.0 6.18 1 1
140 1 . . . . . 3.7 1.98 5.42 1 1
141 1 . . . . . 3.6 1.98 5.22 1 1
142 1 . . . . . 2.44 1.69 3.19 1 1
143 1 . . . . . 4.25 1.99 6.5 1 1
144 1 . . . . . 2.58 1.75 3.41 1 1
145 1 . . . . . 5.26 0.42 6.5 1 1
146 1 . . . . . 5.09 0.55 6.5 1 1
147 1 . . . . . 6.22 0.0 6.5 1 1
148 1 . . . . . 4.15 2.0 6.3 1 1
149 1 . . . . . 2.19 1.59 2.79 1 1
150 1 . . . . . 4.78 0.78 6.5 1 1
151 1 . . . . . 5.3 0.0 6.5 1 1
152 1 . . . . . 2.57 1.75 3.39 1 1
153 1 . . . . . 3.82 1.64 6.0 1 1
154 1 . . . . . 3.75 1.99 5.51 1 1
155 1 . . . . . 3.95 1.22 6.5 1 1
156 1 . . . . . 4.29 1.53 6.5 1 1
157 1 . . . . . 3.75 2.0 5.5 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 2 . OR 1 2
2 2 . 3 . 1 2
2 3 . . . 1 2
3 1 . . . 1 2
4 1 . . . 1 2
5 1 . . . 1 2
6 1 . . . 1 2
7 1 . . . 1 2
8 1 . . . 1 2
9 1 . . . 1 2
10 1 . . . 1 2
11 1 . . . 1 2
12 1 . . . 1 2
13 1 . . . 1 2
14 1 . . . 1 2
15 1 . . . 1 2
16 1 2 . OR 1 2
16 2 . 3 . 1 2
16 3 . . . 1 2
17 1 2 . OR 1 2
17 2 . 3 . 1 2
17 3 . . . 1 2
18 1 . . . 1 2
19 1 . . . 1 2
20 1 2 . OR 1 2
20 2 . 3 . 1 2
20 3 . . . 1 2
21 1 2 . OR 1 2
21 2 . 3 . 1 2
21 3 . . . 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 HC3 . 0 . HC3 1 2
1 1 2 1 1 1 QUA HC6 . 0 . HC6 1 2
1 1 2 1 1 13 THR HB . 12 . HB 1 2
2 2 1 1 1 1 QUA HC6 . 0 . HC6 1 2
2 2 1 1 1 13 THR HB . 12 . HB 1 2
2 2 2 1 1 3 ALA HA . 2 . HA 1 2
2 3 1 1 1 1 QUA HC6 . 0 . HC6 1 2
2 3 2 1 1 11 . HG1 . 10 . HG1 1 2
3 1 1 1 1 1 QUA HC8 . 0 . HC8 1 2
3 1 2 1 1 2 ILE MD . 1 . HD1# 1 2
3 1 2 1 1 2 ILE MG . 1 . HG2# 1 2
3 1 2 1 1 8 THR MG . 7 . HG2# 1 2
4 1 1 1 1 1 QUA HC8 . 0 . HC8 1 2
4 1 2 1 1 3 ALA HA . 2 . HA 1 2
4 1 2 1 1 11 . HG1 . 10 . HG1 1 2
5 1 1 1 1 1 QUA HC5 . 0 . HC5 1 2
5 1 2 1 1 2 ILE MG . 1 . HG2# 1 2
5 1 2 1 1 8 THR MG . 7 . HG2# 1 2
6 1 1 1 1 1 QUA HC8 . 0 . HC8 1 2
6 1 2 1 1 2 ILE MG . 1 . HG2# 1 2
6 1 2 1 1 8 THR MG . 7 . HG2# 1 2
7 1 1 1 1 2 ILE MD . 1 . HD1# 1 2
7 1 1 1 1 2 ILE MG . 1 . HG2# 1 2
7 1 1 1 1 8 THR MG . 7 . HG2# 1 2
7 1 2 1 1 3 ALA H . 2 . H 1 2
8 1 1 1 1 1 QUA HC6 . 0 . HC6 1 2
8 1 1 1 1 13 THR HB . 12 . HB 1 2
8 1 2 1 1 3 ALA MB . 2 . HB# 1 2
9 1 1 1 1 4 DHA HB1 . 3 . HB1 1 2
9 1 1 1 1 13 THR HA . 12 . HA 1 2
9 1 2 1 1 5 ALA HA . 4 . HA 1 2
10 1 1 1 1 1 QUA H13 . 0 . H13 1 2
10 1 1 1 1 4 DHA HB2 . 3 . HB2 1 2
10 1 2 1 1 1 QUA HC3 . 0 . HC3 1 2
11 1 1 1 1 4 DHA HB1 . 3 . HB1 1 2
11 1 1 1 1 13 THR HA . 12 . HA 1 2
11 1 2 1 1 5 ALA MB . 4 . HB# 1 2
12 1 1 1 1 1 QUA H13 . 0 . H13 1 2
12 1 1 1 1 4 DHA HB2 . 3 . HB2 1 2
12 1 2 1 1 7 . HB . 6 . HB 1 2
13 1 1 1 1 1 QUA HC71 . 0 . HC71 1 2
13 1 2 1 1 2 ILE MG . 1 . HG2# 1 2
13 1 2 1 1 8 THR MG . 7 . HG2# 1 2
14 1 1 1 1 2 ILE MG . 1 . HG2# 1 2
14 1 1 1 1 8 THR MG . 7 . HG2# 1 2
14 1 2 1 1 3 ALA H . 2 . H 1 2
15 1 1 1 1 3 ALA HA . 2 . HA 1 2
15 1 1 1 1 11 . HG1 . 10 . HG1 1 2
15 1 2 1 1 8 THR MG . 7 . HG2# 1 2
16 2 1 1 1 1 QUA HC6 . 0 . HC6 1 2
16 2 2 1 1 2 ILE MG . 1 . HG2# 1 2
16 3 1 1 1 1 QUA HC6 . 0 . HC6 1 2
16 3 1 1 1 13 THR HB . 12 . HB 1 2
16 3 2 1 1 8 THR MG . 7 . HG2# 1 2
17 2 1 1 1 1 QUA HC6 . 0 . HC6 1 2
17 2 2 1 1 11 . HG1 . 10 . HG1 1 2
17 3 1 1 1 3 ALA HA . 2 . HA 1 2
17 3 2 1 1 13 THR HB . 12 . HB 1 2
18 1 1 1 1 2 ILE HA . 1 . HA 1 2
18 1 2 1 1 3 ALA HA . 2 . HA 1 2
18 1 2 1 1 11 . HG1 . 10 . HG1 1 2
19 1 1 1 1 4 DHA H . 3 . H 1 2
19 1 2 1 1 4 DHA HB1 . 3 . HB1 1 2
19 1 2 1 1 13 THR HA . 12 . HA 1 2
20 2 1 1 1 1 QUA HC6 . 0 . HC6 1 2
20 2 2 1 1 2 ILE MG . 1 . HG2# 1 2
20 3 1 1 1 8 THR MG . 7 . HG2# 1 2
20 3 2 1 1 13 THR HB . 12 . HB 1 2
21 2 1 1 1 1 QUA HC6 . 0 . HC6 1 2
21 2 2 1 1 2 ILE MD . 1 . HD1# 1 2
21 2 2 1 1 2 ILE MG . 1 . HG2# 1 2
21 2 2 1 1 8 THR MG . 7 . HG2# 1 2
21 3 1 1 1 8 THR MG . 7 . HG2# 1 2
21 3 2 1 1 13 THR HB . 12 . 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 . . . . . 4.45 1.47 6.5 1 2
2 2 . . . . . 5.61 0.1 6.5 1 2
2 3 . . . . . 5.61 0.1 6.5 1 2
3 1 . . . . . 3.72 1.99 5.45 1 2
4 1 . . . . . 3.87 2.0 5.74 1 2
5 1 . . . . . 4.11 1.57 6.5 1 2
6 1 . . . . . 3.38 1.95 4.81 1 2
7 1 . . . . . 2.41 1.69 3.13 1 2
8 1 . . . . . 4.53 0.94 6.5 1 2
9 1 . . . . . 4.49 1.97 6.5 1 2
10 1 . . . . . 2.98 1.87 4.09 1 2
11 1 . . . . . 4.16 1.99 6.33 1 2
12 1 . . . . . 5.25 0.0 6.5 1 2
13 1 . . . . . 3.24 1.41 5.07 1 2
14 1 . . . . . 2.52 1.56 3.48 1 2
15 1 . . . . . 3.56 1.98 5.14 1 2
16 2 . . . . . 3.53 1.97 5.09 1 2
16 3 . . . . . 3.53 1.97 5.09 1 2
17 2 . . . . . 5.53 0.18 6.5 1 2
17 3 . . . . . 5.53 0.18 6.5 1 2
18 1 . . . . . 4.17 1.99 6.35 1 2
19 1 . . . . . 3.49 1.97 5.01 1 2
20 2 . . . . . 3.52 1.97 5.07 1 2
20 3 . . . . . 3.52 1.97 5.07 1 2
21 2 . . . . . 3.84 1.26 6.42 1 2
21 3 . . . . . 3.84 1.26 6.42 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 -3.865 -2.513 -2.243 1.00 . A A . 0 QUA C10 1 1
1 2 1 1 1 QUA C11 C -0.558 -1.189 0.058 1.00 . A A . 0 QUA C11 1 1
1 3 1 1 1 QUA C13 C -2.351 -2.929 -4.260 1.00 . A A . 0 QUA C13 1 1
1 4 1 1 1 QUA C14 C -2.296 -4.448 -4.341 1.00 . A A . 0 QUA C14 1 1
1 5 1 1 1 QUA C2 C -1.744 -1.654 -0.729 1.00 . A A . 0 QUA C2 1 1
1 6 1 1 1 QUA C3 C -1.512 -2.051 -2.040 1.00 . A A . 0 QUA C3 1 1
1 7 1 1 1 QUA C4 C -2.585 -2.488 -2.815 1.00 . A A . 0 QUA C4 1 1
1 8 1 1 1 QUA C5 C -5.055 -2.954 -2.987 1.00 . A A . 0 QUA C5 1 1
1 9 1 1 1 QUA C6 C -6.162 -3.265 -2.386 1.00 . A A . 0 QUA C6 1 1
1 10 1 1 1 QUA C7 C -6.306 -3.200 -0.861 1.00 . A A . 0 QUA C7 1 1
1 11 1 1 1 QUA C8 C -5.373 -2.112 -0.257 1.00 . A A . 0 QUA C8 1 1
1 12 1 1 1 QUA C9 C -4.003 -2.100 -0.927 1.00 . A A . 0 QUA C9 1 1
1 13 1 1 1 QUA H13 H -3.166 -2.587 -4.879 1.00 . A A . 0 QUA H13 1 1
1 14 1 1 1 QUA H141 H -3.220 -4.863 -3.965 1.00 . A A . 0 QUA H141 1 1
1 15 1 1 1 QUA H142 H -1.471 -4.810 -3.745 1.00 . A A . 0 QUA H142 1 1
1 16 1 1 1 QUA H143 H -2.158 -4.749 -5.368 1.00 . A A . 0 QUA H143 1 1
1 17 1 1 1 QUA H15 H -1.152 -2.397 -5.734 1.00 . A A . 0 QUA H15 1 1
1 18 1 1 1 QUA H16 H -6.040 -0.594 -1.323 1.00 . A A . 0 QUA H16 1 1
1 19 1 1 1 QUA HC3 H -0.514 -2.020 -2.453 1.00 . A A . 0 QUA HC3 1 1
1 20 1 1 1 QUA HC5 H -5.010 -3.017 -4.063 1.00 . A A . 0 QUA HC5 1 1
1 21 1 1 1 QUA HC6 H -7.008 -3.581 -2.979 1.00 . A A . 0 QUA HC6 1 1
1 22 1 1 1 QUA HC71 H -7.327 -2.965 -0.604 1.00 . A A . 0 QUA HC71 1 1
1 23 1 1 1 QUA HC8 H -5.252 -2.322 0.796 1.00 . A A . 0 QUA HC8 1 1
1 24 1 1 1 QUA N1 N -2.973 -1.668 -0.147 1.00 . A A . 0 QUA N1 1 1
1 25 1 1 1 QUA O12 O 0.586 -1.178 -0.398 1.00 . A A . 0 QUA O12 1 1
1 26 1 1 1 QUA O15 O -1.129 -2.386 -4.774 1.00 . A A . 0 QUA O15 1 1
1 27 1 1 1 QUA O16 O -5.999 -0.833 -0.395 1.00 . A A . 0 QUA O16 1 1
1 28 1 1 2 ILE C C -5.092 -5.000 1.926 1.00 . A A . 1 ILE C 1 1
1 29 1 1 2 ILE CA C -6.334 -4.757 1.091 1.00 . A A . 1 ILE CA 1 1
1 30 1 1 2 ILE CB C -7.316 -5.930 1.286 1.00 . A A . 1 ILE CB 1 1
1 31 1 1 2 ILE CD1 C -7.610 -8.424 0.827 1.00 . A A . 1 ILE CD1 1 1
1 32 1 1 2 ILE CG1 C -6.849 -7.159 0.496 1.00 . A A . 1 ILE CG1 1 1
1 33 1 1 2 ILE CG2 C -8.719 -5.517 0.861 1.00 . A A . 1 ILE CG2 1 1
1 34 1 1 2 ILE H H -5.035 -4.747 -0.479 1.00 . A A . 1 ILE H 1 1
1 35 1 1 2 ILE HA H -6.806 -3.859 1.446 1.00 . A A . 1 ILE HA 1 1
1 36 1 1 2 ILE HB H -7.345 -6.177 2.338 1.00 . A A . 1 ILE HB 1 1
1 37 1 1 2 ILE HD11 H -8.643 -8.312 0.534 1.00 . A A . 1 ILE HD11 1 1
1 38 1 1 2 ILE HD12 H -7.558 -8.609 1.891 1.00 . A A . 1 ILE HD12 1 1
1 39 1 1 2 ILE HD13 H -7.174 -9.257 0.296 1.00 . A A . 1 ILE HD13 1 1
1 40 1 1 2 ILE HG12 H -6.973 -6.967 -0.559 1.00 . A A . 1 ILE HG12 1 1
1 41 1 1 2 ILE HG13 H -5.803 -7.336 0.703 1.00 . A A . 1 ILE HG13 1 1
1 42 1 1 2 ILE HG21 H -9.015 -4.634 1.410 1.00 . A A . 1 ILE HG21 1 1
1 43 1 1 2 ILE HG22 H -9.411 -6.319 1.070 1.00 . A A . 1 ILE HG22 1 1
1 44 1 1 2 ILE HG23 H -8.725 -5.302 -0.196 1.00 . A A . 1 ILE HG23 1 1
1 45 1 1 2 ILE N N -5.988 -4.567 -0.348 1.00 . A A . 1 ILE N 1 1
1 46 1 1 2 ILE O O -5.137 -4.943 3.155 1.00 . A A . 1 ILE O 1 1
1 47 1 1 3 ALA C C -1.581 -5.678 0.937 1.00 . A A . 2 ALA C 1 1
1 48 1 1 3 ALA CA C -2.739 -5.604 1.926 1.00 . A A . 2 ALA CA 1 1
1 49 1 1 3 ALA CB C -2.905 -6.920 2.665 1.00 . A A . 2 ALA CB 1 1
1 50 1 1 3 ALA H H -3.996 -5.226 0.270 1.00 . A A . 2 ALA H 1 1
1 51 1 1 3 ALA HA H -2.531 -4.832 2.653 1.00 . A A . 2 ALA HA 1 1
1 52 1 1 3 ALA HB1 H -3.782 -6.864 3.294 1.00 . A A . 2 ALA HB1 1 1
1 53 1 1 3 ALA HB2 H -2.034 -7.105 3.274 1.00 . A A . 2 ALA HB2 1 1
1 54 1 1 3 ALA HB3 H -3.026 -7.719 1.950 1.00 . A A . 2 ALA HB3 1 1
1 55 1 1 3 ALA N N -3.980 -5.263 1.249 1.00 . A A . 2 ALA N 1 1
1 56 1 1 3 ALA O O -1.639 -6.425 -0.039 1.00 . A A . 2 ALA O 1 1
1 57 1 1 4 DHA C C 1.592 -3.755 0.936 1.00 . A A . 3 DHA C 1 1
1 58 1 1 4 DHA CA C 0.636 -4.671 0.345 1.00 . A A . 3 DHA CA 1 1
1 59 1 1 4 DHA CB C 0.839 -5.197 -0.856 1.00 . A A . 3 DHA CB 1 1
1 60 1 1 4 DHA H H -0.545 -4.436 2.072 1.00 . A A . 3 DHA H 1 1
1 61 1 1 4 DHA HB1 H 0.111 -5.863 -1.290 1.00 . A A . 3 DHA HB1 1 1
1 62 1 1 4 DHA HB2 H 1.732 -4.947 -1.409 1.00 . A A . 3 DHA HB2 1 1
1 63 1 1 4 DHA N N -0.533 -4.899 1.208 1.00 . A A . 3 DHA N 1 1
1 64 1 1 4 DHA O O 1.326 -3.303 2.048 1.00 . A A . 3 DHA O 1 1
1 65 1 1 5 ALA C C 3.956 -1.486 -0.461 1.00 . A A . 4 ALA C 1 1
1 66 1 1 5 ALA CA C 3.579 -2.372 0.716 1.00 . A A . 4 ALA CA 1 1
1 67 1 1 5 ALA CB C 4.817 -2.959 1.374 1.00 . A A . 4 ALA CB 1 1
1 68 1 1 5 ALA H H 2.916 -3.932 -0.546 1.00 . A A . 4 ALA H 1 1
1 69 1 1 5 ALA HA H 3.052 -1.779 1.450 1.00 . A A . 4 ALA HA 1 1
1 70 1 1 5 ALA HB1 H 4.518 -3.616 2.177 1.00 . A A . 4 ALA HB1 1 1
1 71 1 1 5 ALA HB2 H 5.427 -2.161 1.769 1.00 . A A . 4 ALA HB2 1 1
1 72 1 1 5 ALA HB3 H 5.383 -3.517 0.643 1.00 . A A . 4 ALA HB3 1 1
1 73 1 1 5 ALA N N 2.692 -3.437 0.270 1.00 . A A . 4 ALA N 1 1
1 74 1 1 5 ALA O O 4.586 -1.951 -1.411 1.00 . A A . 4 ALA O 1 1
1 75 1 1 6 SER C C 2.644 0.349 -2.585 1.00 . A A . 5 SER C 1 1
1 76 1 1 6 SER CA C 3.660 0.702 -1.603 1.00 . A A . 5 SER CA 1 1
1 77 1 1 6 SER CB C 5.097 0.709 -2.201 1.00 . A A . 5 SER CB 1 1
1 78 1 1 6 SER H H 3.175 0.125 0.448 1.00 . A A . 5 SER H 1 1
1 79 1 1 6 SER HB2 H 5.315 -0.248 -2.647 1.00 . A A . 5 SER HB2 1 1
1 80 1 1 6 SER HB3 H 5.170 1.479 -2.954 1.00 . A A . 5 SER HB3 1 1
1 81 1 1 6 SER N N 3.556 -0.210 -0.397 1.00 . A A . 5 SER N 1 1
1 82 1 1 7 . C C -0.629 0.664 -3.984 1.00 . A A . 6 BB9 C 1 1
1 83 1 1 7 . CA C 0.739 0.290 -3.685 1.00 . A A . 6 BB9 CA 1 1
1 84 1 1 7 . CB C 1.456 -0.685 -4.440 1.00 . A A . 6 BB9 CB 1 1
1 85 1 1 7 . HB H 1.072 -1.234 -5.288 1.00 . A A . 6 BB9 HB 1 1
1 86 1 1 7 . N N 1.444 0.830 -2.669 1.00 . A A . 6 BB9 N 1 1
1 87 1 1 7 . O O -1.288 0.218 -4.921 1.00 . A A . 6 BB9 O 1 1
1 88 1 1 7 . SG S 2.999 -0.839 -3.783 1.00 . A A . 6 BB9 SG 1 1
1 89 1 1 8 THR C C -2.518 3.561 -2.972 1.00 . A A . 7 THR C 1 1
1 90 1 1 8 THR CA C -2.481 2.054 -3.212 1.00 . A A . 7 THR CA 1 1
1 91 1 1 8 THR CB C -3.422 1.353 -2.210 1.00 . A A . 7 THR CB 1 1
1 92 1 1 8 THR CG2 C -2.957 1.561 -0.774 1.00 . A A . 7 THR CG2 1 1
1 93 1 1 8 THR H H -0.545 1.859 -2.381 1.00 . A A . 7 THR H 1 1
1 94 1 1 8 THR HA H -2.841 1.851 -4.212 1.00 . A A . 7 THR HA 1 1
1 95 1 1 8 THR HB H -3.419 0.293 -2.421 1.00 . A A . 7 THR HB 1 1
1 96 1 1 8 THR HG1 H -5.110 2.085 -1.496 1.00 . A A . 7 THR HG1 1 1
1 97 1 1 8 THR HG21 H -3.111 2.591 -0.490 1.00 . A A . 7 THR HG21 1 1
1 98 1 1 8 THR HG22 H -1.907 1.320 -0.697 1.00 . A A . 7 THR HG22 1 1
1 99 1 1 8 THR HG23 H -3.523 0.918 -0.116 1.00 . A A . 7 THR HG23 1 1
1 100 1 1 8 THR N N -1.117 1.545 -3.112 1.00 . A A . 7 THR N 1 1
1 101 1 1 8 THR O O -1.512 4.163 -2.596 1.00 . A A . 7 THR O 1 1
1 102 1 1 8 THR OG1 O -4.757 1.851 -2.359 1.00 . A A . 7 THR OG1 1 1
1 103 1 1 9 DBU C C -4.838 5.953 -1.898 1.00 . A A . 8 DBU C 1 1
1 104 1 1 9 DBU CA C -3.936 5.599 -3.021 1.00 . A A . 8 DBU CA 1 1
1 105 1 1 9 DBU CB C -3.419 6.552 -3.795 1.00 . A A . 8 DBU CB 1 1
1 106 1 1 9 DBU CG C -2.481 6.257 -4.975 1.00 . A A . 8 DBU CG 1 1
1 107 1 1 9 DBU HG1 H -1.585 5.775 -4.613 1.00 . A A . 8 DBU HG1 1 1
1 108 1 1 9 DBU HG2 H -2.217 7.182 -5.466 1.00 . A A . 8 DBU HG2 1 1
1 109 1 1 9 DBU HG3 H -2.980 5.607 -5.678 1.00 . A A . 8 DBU HG3 1 1
1 110 1 1 9 DBU N N -3.681 4.165 -3.191 1.00 . A A . 8 DBU N 1 1
1 111 1 1 10 . C C -6.191 4.984 1.265 1.00 . A A . 9 DCY C 1 1
1 112 1 1 10 . CA C -6.223 5.683 -0.081 1.00 . A A . 9 DCY CA 1 1
1 113 1 1 10 . CB C -5.788 7.138 0.066 1.00 . A A . 9 DCY CB 1 1
1 114 1 1 10 . HA H -7.239 5.674 -0.444 1.00 . A A . 9 DCY HA 1 1
1 115 1 1 10 . HB2 H -6.622 7.747 0.400 1.00 . A A . 9 DCY HB2 1 1
1 116 1 1 10 . HB3 H -4.956 7.222 0.743 1.00 . A A . 9 DCY HB3 1 1
1 117 1 1 10 . N N -5.362 5.061 -1.099 1.00 . A A . 9 DCY N 1 1
1 118 1 1 10 . O O -6.229 5.677 2.283 1.00 . A A . 9 DCY O 1 1
1 119 1 1 10 . SG S -5.261 7.603 -1.586 1.00 . A A . 9 DCY SG 1 1
1 120 1 1 11 . C C -4.947 3.024 3.351 1.00 . A A . 10 TS9 C 1 1
1 121 1 1 11 . CA C -6.245 2.916 2.547 1.00 . A A . 10 TS9 CA 1 1
1 122 1 1 11 . CB C -6.638 1.418 2.287 1.00 . A A . 10 TS9 CB 1 1
1 123 1 1 11 . CD1 C -8.564 0.062 1.145 1.00 . A A . 10 TS9 CD1 1 1
1 124 1 1 11 . CG1 C -7.914 1.421 1.373 1.00 . A A . 10 TS9 CG1 1 1
1 125 1 1 11 . CG2 C -6.912 0.708 3.578 1.00 . A A . 10 TS9 CG2 1 1
1 126 1 1 11 . H H -5.992 3.162 0.454 1.00 . A A . 10 TS9 H 1 1
1 127 1 1 11 . HA H -7.039 3.382 3.112 1.00 . A A . 10 TS9 HA 1 1
1 128 1 1 11 . HD11 H -7.797 -0.689 1.031 1.00 . A A . 10 TS9 HD11 1 1
1 129 1 1 11 . HD12 H -9.168 0.097 0.250 1.00 . A A . 10 TS9 HD12 1 1
1 130 1 1 11 . HD13 H -9.189 -0.186 1.990 1.00 . A A . 10 TS9 HD13 1 1
1 131 1 1 11 . HD2 H -9.556 1.758 2.418 1.00 . A A . 10 TS9 HD2 1 1
1 132 1 1 11 . HG1 H -7.663 1.839 0.410 1.00 . A A . 10 TS9 HG1 1 1
1 133 1 1 11 . HG21 H -7.118 -0.334 3.380 1.00 . A A . 10 TS9 HG21 1 1
1 134 1 1 11 . HG22 H -7.767 1.158 4.061 1.00 . A A . 10 TS9 HG22 1 1
1 135 1 1 11 . HG23 H -6.052 0.784 4.225 1.00 . A A . 10 TS9 HG23 1 1
1 136 1 1 11 . HG3 H -5.250 1.348 0.908 1.00 . A A . 10 TS9 HG3 1 1
1 137 1 1 11 . N N -6.125 3.654 1.291 1.00 . A A . 10 TS9 N 1 1
1 138 1 1 11 . OD2 O -8.863 2.286 2.014 1.00 . A A . 10 TS9 OD2 1 1
1 139 1 1 11 . OG3 O -5.579 0.774 1.604 1.00 . A A . 10 TS9 OG3 1 1
1 140 1 1 12 . C C -1.466 2.354 3.825 1.00 . A A . 11 BB9 C 1 1
1 141 1 1 12 . CA C -2.846 2.787 3.933 1.00 . A A . 11 BB9 CA 1 1
1 142 1 1 12 . CB C -3.306 3.546 5.052 1.00 . A A . 11 BB9 CB 1 1
1 143 1 1 12 . HB H -2.702 3.858 5.891 1.00 . A A . 11 BB9 HB 1 1
1 144 1 1 12 . N N -3.801 2.520 3.010 1.00 . A A . 11 BB9 N 1 1
1 145 1 1 12 . O O -0.600 2.603 4.664 1.00 . A A . 11 BB9 O 1 1
1 146 1 1 12 . SG S -4.943 3.871 4.846 1.00 . A A . 11 BB9 SG 1 1
1 147 1 1 13 THR C C 0.742 1.895 1.248 1.00 . A A . 12 THR C 1 1
1 148 1 1 13 THR CA C 0.140 1.166 2.437 1.00 . A A . 12 THR CA 1 1
1 149 1 1 13 THR CB C 0.184 -0.355 2.199 1.00 . A A . 12 THR CB 1 1
1 150 1 1 13 THR CG2 C -0.004 -1.111 3.495 1.00 . A A . 12 THR CG2 1 1
1 151 1 1 13 THR H H -1.937 1.453 2.096 1.00 . A A . 12 THR H 1 1
1 152 1 1 13 THR HA H 0.746 1.371 3.306 1.00 . A A . 12 THR HA 1 1
1 153 1 1 13 THR HB H 1.146 -0.622 1.785 1.00 . A A . 12 THR HB 1 1
1 154 1 1 13 THR HG21 H -0.738 -0.606 4.106 1.00 . A A . 12 THR HG21 1 1
1 155 1 1 13 THR HG22 H 0.940 -1.151 4.018 1.00 . A A . 12 THR HG22 1 1
1 156 1 1 13 THR HG23 H -0.340 -2.114 3.281 1.00 . A A . 12 THR HG23 1 1
1 157 1 1 13 THR N N -1.211 1.649 2.723 1.00 . A A . 12 THR N 1 1
1 158 1 1 13 THR OG1 O -0.902 -0.779 1.280 1.00 . A A . 12 THR OG1 1 1
1 159 1 1 14 . C C 3.459 2.163 -1.054 1.00 . A A . 13 BB9 C 1 1
1 160 1 1 14 . CA C 2.172 2.388 -0.321 1.00 . A A . 13 BB9 CA 1 1
1 161 1 1 14 . CB C 1.185 3.388 -0.600 1.00 . A A . 13 BB9 CB 1 1
1 162 1 1 14 . HB H 1.238 4.125 -1.387 1.00 . A A . 13 BB9 HB 1 1
1 163 1 1 14 . N N 1.871 1.589 0.715 1.00 . A A . 13 BB9 N 1 1
1 164 1 1 14 . SG S -0.072 3.218 0.512 1.00 . A A . 13 BB9 SG 1 1
1 165 1 1 15 . C C 6.625 2.428 0.890 1.00 . A A . 14 MH6 C 1 1
1 166 1 1 15 . CA C 5.657 1.990 -0.139 1.00 . A A . 14 MH6 CA 1 1
1 167 1 1 15 . CB C 6.127 0.989 -1.110 1.00 . A A . 14 MH6 CB 1 1
1 168 1 1 15 . HB2 H 6.337 0.067 -0.592 1.00 . A A . 14 MH6 HB2 1 1
1 169 1 1 15 . HB3 H 7.034 1.343 -1.582 1.00 . A A . 14 MH6 HB3 1 1
1 170 1 1 15 . N N 4.492 2.534 -0.074 1.00 . A A . 14 MH6 N 1 1
1 171 1 1 16 . C C 9.878 2.204 2.323 1.00 . A A . 15 BB9 C 1 1
1 172 1 1 16 . CA C 8.505 2.536 2.002 1.00 . A A . 15 BB9 CA 1 1
1 173 1 1 16 . CB C 7.748 3.493 2.750 1.00 . A A . 15 BB9 CB 1 1
1 174 1 1 16 . HB H 8.103 4.051 3.603 1.00 . A A . 15 BB9 HB 1 1
1 175 1 1 16 . N N 7.830 1.973 0.975 1.00 . A A . 15 BB9 N 1 1
1 176 1 1 16 . O O 10.519 2.707 3.245 1.00 . A A . 15 BB9 O 1 1
1 177 1 1 16 . SG S 6.206 3.601 2.074 1.00 . A A . 15 BB9 SG 1 1
1 178 1 1 17 DHA C C 11.979 -0.241 0.465 1.00 . A A . 16 DHA C 1 1
1 179 1 1 17 DHA CA C 11.734 0.703 1.543 1.00 . A A . 16 DHA CA 1 1
1 180 1 1 17 DHA CB C 12.669 0.977 2.442 1.00 . A A . 16 DHA CB 1 1
1 181 1 1 17 DHA H H 9.777 0.954 0.796 1.00 . A A . 16 DHA H 1 1
1 182 1 1 17 DHA HB1 H 12.470 1.679 3.236 1.00 . A A . 16 DHA HB1 1 1
1 183 1 1 17 DHA HB2 H 13.633 0.496 2.381 1.00 . A A . 16 DHA HB2 1 1
1 184 1 1 17 DHA N N 10.378 1.279 1.500 1.00 . A A . 16 DHA N 1 1
1 185 1 1 17 DHA O O 11.055 -0.437 -0.323 1.00 . A A . 16 DHA O 1 1
1 186 1 1 18 DHA C C 14.978 -2.199 -0.547 1.00 . A A . 17 DHA C 1 1
1 187 1 1 18 DHA CA C 13.578 -1.821 -0.652 1.00 . A A . 17 DHA CA 1 1
1 188 1 1 18 DHA CB C 12.797 -2.335 -1.592 1.00 . A A . 17 DHA CB 1 1
1 189 1 1 18 DHA H H 13.837 -0.594 1.045 1.00 . A A . 17 DHA H 1 1
1 190 1 1 18 DHA HB1 H 11.762 -2.043 -1.657 1.00 . A A . 17 DHA HB1 1 1
1 191 1 1 18 DHA HB2 H 13.199 -3.048 -2.295 1.00 . A A . 17 DHA HB2 1 1
1 192 1 1 18 DHA N N 13.170 -0.840 0.371 1.00 . A A . 17 DHA N 1 1
1 193 1 1 18 DHA O O 15.640 -1.680 0.349 1.00 . A A . 17 DHA O 1 1
1 194 1 1 19 NH2 HN1 H 16.433 -3.325 -1.334 1.00 . A A . 18 NH2 HN1 1 1
1 195 1 1 19 NH2 HN2 H 14.916 -3.457 -2.105 1.00 . A A . 18 NH2 HN2 1 1
1 196 1 1 19 NH2 N N 15.489 -3.075 -1.407 1.00 . A A . 18 NH2 N 1 1
2 197 1 1 1 QUA C10 C -3.814 -2.531 -2.268 1.00 . A A . 0 QUA C10 1 1
2 198 1 1 1 QUA C11 C -0.541 -1.157 0.056 1.00 . A A . 0 QUA C11 1 1
2 199 1 1 1 QUA C13 C -2.274 -2.941 -4.266 1.00 . A A . 0 QUA C13 1 1
2 200 1 1 1 QUA C14 C -2.173 -4.457 -4.329 1.00 . A A . 0 QUA C14 1 1
2 201 1 1 1 QUA C2 C -1.717 -1.638 -0.739 1.00 . A A . 0 QUA C2 1 1
2 202 1 1 1 QUA C3 C -1.468 -2.040 -2.044 1.00 . A A . 0 QUA C3 1 1
2 203 1 1 1 QUA C4 C -2.528 -2.493 -2.828 1.00 . A A . 0 QUA C4 1 1
2 204 1 1 1 QUA C5 C -4.991 -2.989 -3.023 1.00 . A A . 0 QUA C5 1 1
2 205 1 1 1 QUA C6 C -6.103 -3.302 -2.435 1.00 . A A . 0 QUA C6 1 1
2 206 1 1 1 QUA C7 C -6.271 -3.225 -0.914 1.00 . A A . 0 QUA C7 1 1
2 207 1 1 1 QUA C8 C -5.346 -2.136 -0.297 1.00 . A A . 0 QUA C8 1 1
2 208 1 1 1 QUA C9 C -3.969 -2.113 -0.955 1.00 . A A . 0 QUA C9 1 1
2 209 1 1 1 QUA H13 H -3.093 -2.629 -4.894 1.00 . A A . 0 QUA H13 1 1
2 210 1 1 1 QUA H141 H -1.368 -4.792 -3.690 1.00 . A A . 0 QUA H141 1 1
2 211 1 1 1 QUA H142 H -1.978 -4.764 -5.345 1.00 . A A . 0 QUA H142 1 1
2 212 1 1 1 QUA H143 H -3.103 -4.894 -3.993 1.00 . A A . 0 QUA H143 1 1
2 213 1 1 1 QUA H15 H -0.581 -3.031 -5.279 1.00 . A A . 0 QUA H15 1 1
2 214 1 1 1 QUA H16 H -6.268 -0.734 -1.332 1.00 . A A . 0 QUA H16 1 1
2 215 1 1 1 QUA HC3 H -0.468 -1.999 -2.448 1.00 . A A . 0 QUA HC3 1 1
2 216 1 1 1 QUA HC5 H -4.931 -3.063 -4.098 1.00 . A A . 0 QUA HC5 1 1
2 217 1 1 1 QUA HC6 H -6.938 -3.630 -3.037 1.00 . A A . 0 QUA HC6 1 1
2 218 1 1 1 QUA HC71 H -7.295 -2.988 -0.675 1.00 . A A . 0 QUA HC71 1 1
2 219 1 1 1 QUA HC8 H -5.232 -2.354 0.756 1.00 . A A . 0 QUA HC8 1 1
2 220 1 1 1 QUA N1 N -2.951 -1.664 -0.167 1.00 . A A . 0 QUA N1 1 1
2 221 1 1 1 QUA O12 O 0.606 -1.137 -0.392 1.00 . A A . 0 QUA O12 1 1
2 222 1 1 1 QUA O15 O -1.063 -2.368 -4.777 1.00 . A A . 0 QUA O15 1 1
2 223 1 1 1 QUA O16 O -5.977 -0.857 -0.426 1.00 . A A . 0 QUA O16 1 1
2 224 1 1 2 ILE C C -5.138 -5.035 1.903 1.00 . A A . 1 ILE C 1 1
2 225 1 1 2 ILE CA C -6.355 -4.785 1.033 1.00 . A A . 1 ILE CA 1 1
2 226 1 1 2 ILE CB C -7.345 -5.957 1.188 1.00 . A A . 1 ILE CB 1 1
2 227 1 1 2 ILE CD1 C -7.660 -8.439 0.670 1.00 . A A . 1 ILE CD1 1 1
2 228 1 1 2 ILE CG1 C -6.841 -7.189 0.423 1.00 . A A . 1 ILE CG1 1 1
2 229 1 1 2 ILE CG2 C -8.725 -5.542 0.698 1.00 . A A . 1 ILE CG2 1 1
2 230 1 1 2 ILE H H -5.004 -4.763 -0.493 1.00 . A A . 1 ILE H 1 1
2 231 1 1 2 ILE HA H -6.835 -3.888 1.377 1.00 . A A . 1 ILE HA 1 1
2 232 1 1 2 ILE HB H -7.420 -6.199 2.237 1.00 . A A . 1 ILE HB 1 1
2 233 1 1 2 ILE HD11 H -7.727 -8.620 1.733 1.00 . A A . 1 ILE HD11 1 1
2 234 1 1 2 ILE HD12 H -7.183 -9.282 0.191 1.00 . A A . 1 ILE HD12 1 1
2 235 1 1 2 ILE HD13 H -8.652 -8.308 0.264 1.00 . A A . 1 ILE HD13 1 1
2 236 1 1 2 ILE HG12 H -6.869 -6.982 -0.637 1.00 . A A . 1 ILE HG12 1 1
2 237 1 1 2 ILE HG13 H -5.823 -7.396 0.716 1.00 . A A . 1 ILE HG13 1 1
2 238 1 1 2 ILE HG21 H -9.438 -6.321 0.925 1.00 . A A . 1 ILE HG21 1 1
2 239 1 1 2 ILE HG22 H -8.696 -5.382 -0.370 1.00 . A A . 1 ILE HG22 1 1
2 240 1 1 2 ILE HG23 H -9.022 -4.628 1.190 1.00 . A A . 1 ILE HG23 1 1
2 241 1 1 2 ILE N N -5.962 -4.589 -0.394 1.00 . A A . 1 ILE N 1 1
2 242 1 1 2 ILE O O -5.214 -4.967 3.130 1.00 . A A . 1 ILE O 1 1
2 243 1 1 3 ALA C C -1.610 -5.739 0.999 1.00 . A A . 2 ALA C 1 1
2 244 1 1 3 ALA CA C -2.786 -5.650 1.965 1.00 . A A . 2 ALA CA 1 1
2 245 1 1 3 ALA CB C -2.966 -6.954 2.719 1.00 . A A . 2 ALA CB 1 1
2 246 1 1 3 ALA H H -4.008 -5.303 0.278 1.00 . A A . 2 ALA H 1 1
2 247 1 1 3 ALA HA H -2.592 -4.867 2.684 1.00 . A A . 2 ALA HA 1 1
2 248 1 1 3 ALA HB1 H -2.143 -7.093 3.402 1.00 . A A . 2 ALA HB1 1 1
2 249 1 1 3 ALA HB2 H -2.997 -7.772 2.016 1.00 . A A . 2 ALA HB2 1 1
2 250 1 1 3 ALA HB3 H -3.895 -6.919 3.272 1.00 . A A . 2 ALA HB3 1 1
2 251 1 1 3 ALA N N -4.013 -5.318 1.257 1.00 . A A . 2 ALA N 1 1
2 252 1 1 3 ALA O O -1.606 -6.568 0.089 1.00 . A A . 2 ALA O 1 1
2 253 1 1 4 DHA C C 1.518 -3.748 0.928 1.00 . A A . 3 DHA C 1 1
2 254 1 1 4 DHA CA C 0.537 -4.635 0.335 1.00 . A A . 3 DHA CA 1 1
2 255 1 1 4 DHA CB C 0.703 -5.125 -0.886 1.00 . A A . 3 DHA CB 1 1
2 256 1 1 4 DHA H H -0.643 -4.382 2.061 1.00 . A A . 3 DHA H 1 1
2 257 1 1 4 DHA HB1 H -0.044 -5.770 -1.320 1.00 . A A . 3 DHA HB1 1 1
2 258 1 1 4 DHA HB2 H 1.584 -4.866 -1.455 1.00 . A A . 3 DHA HB2 1 1
2 259 1 1 4 DHA N N -0.612 -4.883 1.219 1.00 . A A . 3 DHA N 1 1
2 260 1 1 4 DHA O O 1.288 -3.327 2.060 1.00 . A A . 3 DHA O 1 1
2 261 1 1 5 ALA C C 3.915 -1.499 -0.474 1.00 . A A . 4 ALA C 1 1
2 262 1 1 5 ALA CA C 3.517 -2.387 0.694 1.00 . A A . 4 ALA CA 1 1
2 263 1 1 5 ALA CB C 4.742 -3.013 1.341 1.00 . A A . 4 ALA CB 1 1
2 264 1 1 5 ALA H H 2.791 -3.888 -0.601 1.00 . A A . 4 ALA H 1 1
2 265 1 1 5 ALA HA H 3.010 -1.787 1.436 1.00 . A A . 4 ALA HA 1 1
2 266 1 1 5 ALA HB1 H 5.298 -3.567 0.599 1.00 . A A . 4 ALA HB1 1 1
2 267 1 1 5 ALA HB2 H 4.427 -3.683 2.128 1.00 . A A . 4 ALA HB2 1 1
2 268 1 1 5 ALA HB3 H 5.368 -2.237 1.756 1.00 . A A . 4 ALA HB3 1 1
2 269 1 1 5 ALA N N 2.601 -3.421 0.239 1.00 . A A . 4 ALA N 1 1
2 270 1 1 5 ALA O O 4.534 -1.971 -1.427 1.00 . A A . 4 ALA O 1 1
2 271 1 1 6 SER C C 2.649 0.360 -2.592 1.00 . A A . 5 SER C 1 1
2 272 1 1 6 SER CA C 3.665 0.699 -1.603 1.00 . A A . 5 SER CA 1 1
2 273 1 1 6 SER CB C 5.107 0.687 -2.191 1.00 . A A . 5 SER CB 1 1
2 274 1 1 6 SER H H 3.168 0.124 0.447 1.00 . A A . 5 SER H 1 1
2 275 1 1 6 SER HB2 H 5.316 -0.271 -2.638 1.00 . A A . 5 SER HB2 1 1
2 276 1 1 6 SER HB3 H 5.197 1.459 -2.941 1.00 . A A . 5 SER HB3 1 1
2 277 1 1 6 SER N N 3.543 -0.216 -0.400 1.00 . A A . 5 SER N 1 1
2 278 1 1 7 . C C -0.628 0.690 -3.983 1.00 . A A . 6 BB9 C 1 1
2 279 1 1 7 . CA C 0.742 0.316 -3.691 1.00 . A A . 6 BB9 CA 1 1
2 280 1 1 7 . CB C 1.462 -0.645 -4.465 1.00 . A A . 6 BB9 CB 1 1
2 281 1 1 7 . HB H 1.080 -1.179 -5.322 1.00 . A A . 6 BB9 HB 1 1
2 282 1 1 7 . N N 1.447 0.839 -2.666 1.00 . A A . 6 BB9 N 1 1
2 283 1 1 7 . O O -1.290 0.243 -4.920 1.00 . A A . 6 BB9 O 1 1
2 284 1 1 7 . SG S 3.006 -0.805 -3.812 1.00 . A A . 6 BB9 SG 1 1
2 285 1 1 8 THR C C -2.564 3.559 -2.962 1.00 . A A . 7 THR C 1 1
2 286 1 1 8 THR CA C -2.492 2.053 -3.193 1.00 . A A . 7 THR CA 1 1
2 287 1 1 8 THR CB C -3.401 1.337 -2.172 1.00 . A A . 7 THR CB 1 1
2 288 1 1 8 THR CG2 C -2.923 1.572 -0.745 1.00 . A A . 7 THR CG2 1 1
2 289 1 1 8 THR H H -0.534 1.909 -2.399 1.00 . A A . 7 THR H 1 1
2 290 1 1 8 THR HA H -2.863 1.835 -4.185 1.00 . A A . 7 THR HA 1 1
2 291 1 1 8 THR HB H -3.375 0.276 -2.374 1.00 . A A . 7 THR HB 1 1
2 292 1 1 8 THR HG1 H -5.338 1.048 -2.417 1.00 . A A . 7 THR HG1 1 1
2 293 1 1 8 THR HG21 H -1.867 1.358 -0.679 1.00 . A A . 7 THR HG21 1 1
2 294 1 1 8 THR HG22 H -3.463 0.920 -0.074 1.00 . A A . 7 THR HG22 1 1
2 295 1 1 8 THR HG23 H -3.102 2.600 -0.467 1.00 . A A . 7 THR HG23 1 1
2 296 1 1 8 THR N N -1.115 1.572 -3.112 1.00 . A A . 7 THR N 1 1
2 297 1 1 8 THR O O -1.575 4.188 -2.583 1.00 . A A . 7 THR O 1 1
2 298 1 1 8 THR OG1 O -4.751 1.799 -2.306 1.00 . A A . 7 THR OG1 1 1
2 299 1 1 9 DBU C C -4.926 5.920 -1.918 1.00 . A A . 8 DBU C 1 1
2 300 1 1 9 DBU CA C -4.031 5.564 -3.047 1.00 . A A . 8 DBU CA 1 1
2 301 1 1 9 DBU CB C -3.552 6.512 -3.848 1.00 . A A . 8 DBU CB 1 1
2 302 1 1 9 DBU CG C -2.625 6.216 -5.036 1.00 . A A . 8 DBU CG 1 1
2 303 1 1 9 DBU HG1 H -2.399 7.136 -5.554 1.00 . A A . 8 DBU HG1 1 1
2 304 1 1 9 DBU HG2 H -3.116 5.533 -5.714 1.00 . A A . 8 DBU HG2 1 1
2 305 1 1 9 DBU HG3 H -1.710 5.770 -4.677 1.00 . A A . 8 DBU HG3 1 1
2 306 1 1 9 DBU N N -3.741 4.133 -3.191 1.00 . A A . 8 DBU N 1 1
2 307 1 1 10 . C C -6.213 4.987 1.281 1.00 . A A . 9 DCY C 1 1
2 308 1 1 10 . CA C -6.280 5.655 -0.078 1.00 . A A . 9 DCY CA 1 1
2 309 1 1 10 . CB C -5.878 7.122 0.033 1.00 . A A . 9 DCY CB 1 1
2 310 1 1 10 . HA H -7.299 5.615 -0.427 1.00 . A A . 9 DCY HA 1 1
2 311 1 1 10 . HB2 H -6.722 7.719 0.365 1.00 . A A . 9 DCY HB2 1 1
2 312 1 1 10 . HB3 H -5.039 7.240 0.697 1.00 . A A . 9 DCY HB3 1 1
2 313 1 1 10 . N N -5.417 5.032 -1.095 1.00 . A A . 9 DCY N 1 1
2 314 1 1 10 . O O -6.260 5.700 2.284 1.00 . A A . 9 DCY O 1 1
2 315 1 1 10 . SG S -5.383 7.566 -1.634 1.00 . A A . 9 DCY SG 1 1
2 316 1 1 11 . C C -4.899 3.071 3.390 1.00 . A A . 10 TS9 C 1 1
2 317 1 1 11 . CA C -6.208 2.945 2.606 1.00 . A A . 10 TS9 CA 1 1
2 318 1 1 11 . CB C -6.597 1.444 2.380 1.00 . A A . 10 TS9 CB 1 1
2 319 1 1 11 . CD1 C -8.490 0.052 1.229 1.00 . A A . 10 TS9 CD1 1 1
2 320 1 1 11 . CG1 C -7.869 1.423 1.461 1.00 . A A . 10 TS9 CG1 1 1
2 321 1 1 11 . CG2 C -6.875 0.766 3.687 1.00 . A A . 10 TS9 CG2 1 1
2 322 1 1 11 . H H -5.961 3.156 0.509 1.00 . A A . 10 TS9 H 1 1
2 323 1 1 11 . HA H -6.995 3.420 3.174 1.00 . A A . 10 TS9 HA 1 1
2 324 1 1 11 . HD11 H -7.710 -0.683 1.110 1.00 . A A . 10 TS9 HD11 1 1
2 325 1 1 11 . HD12 H -9.099 0.078 0.337 1.00 . A A . 10 TS9 HD12 1 1
2 326 1 1 11 . HD13 H -9.106 -0.212 2.077 1.00 . A A . 10 TS9 HD13 1 1
2 327 1 1 11 . HD2 H -9.561 2.440 1.493 1.00 . A A . 10 TS9 HD2 1 1
2 328 1 1 11 . HG1 H -7.620 1.844 0.499 1.00 . A A . 10 TS9 HG1 1 1
2 329 1 1 11 . HG21 H -6.009 0.839 4.325 1.00 . A A . 10 TS9 HG21 1 1
2 330 1 1 11 . HG22 H -7.105 -0.275 3.512 1.00 . A A . 10 TS9 HG22 1 1
2 331 1 1 11 . HG23 H -7.717 1.243 4.167 1.00 . A A . 10 TS9 HG23 1 1
2 332 1 1 11 . HG3 H -5.411 1.169 0.847 1.00 . A A . 10 TS9 HG3 1 1
2 333 1 1 11 . N N -6.109 3.661 1.336 1.00 . A A . 10 TS9 N 1 1
2 334 1 1 11 . OD2 O -8.835 2.270 2.098 1.00 . A A . 10 TS9 OD2 1 1
2 335 1 1 11 . OG3 O -5.535 0.782 1.717 1.00 . A A . 10 TS9 OG3 1 1
2 336 1 1 12 . C C -1.414 2.408 3.830 1.00 . A A . 11 BB9 C 1 1
2 337 1 1 12 . CA C -2.791 2.844 3.949 1.00 . A A . 11 BB9 CA 1 1
2 338 1 1 12 . CB C -3.235 3.625 5.060 1.00 . A A . 11 BB9 CB 1 1
2 339 1 1 12 . HB H -2.619 3.952 5.884 1.00 . A A . 11 BB9 HB 1 1
2 340 1 1 12 . N N -3.758 2.560 3.044 1.00 . A A . 11 BB9 N 1 1
2 341 1 1 12 . O O -0.535 2.672 4.650 1.00 . A A . 11 BB9 O 1 1
2 342 1 1 12 . SG S -4.874 3.946 4.870 1.00 . A A . 11 BB9 SG 1 1
2 343 1 1 13 THR C C 0.764 1.907 1.254 1.00 . A A . 12 THR C 1 1
2 344 1 1 13 THR CA C 0.163 1.182 2.445 1.00 . A A . 12 THR CA 1 1
2 345 1 1 13 THR CB C 0.186 -0.339 2.206 1.00 . A A . 12 THR CB 1 1
2 346 1 1 13 THR CG2 C -0.028 -1.093 3.499 1.00 . A A . 12 THR CG2 1 1
2 347 1 1 13 THR H H -1.915 1.476 2.127 1.00 . A A . 12 THR H 1 1
2 348 1 1 13 THR HA H 0.777 1.380 3.311 1.00 . A A . 12 THR HA 1 1
2 349 1 1 13 THR HB H 1.150 -0.619 1.803 1.00 . A A . 12 THR HB 1 1
2 350 1 1 13 THR HG21 H 0.909 -1.144 4.034 1.00 . A A . 12 THR HG21 1 1
2 351 1 1 13 THR HG22 H -0.374 -2.091 3.280 1.00 . A A . 12 THR HG22 1 1
2 352 1 1 13 THR HG23 H -0.760 -0.577 4.101 1.00 . A A . 12 THR HG23 1 1
2 353 1 1 13 THR N N -1.179 1.680 2.740 1.00 . A A . 12 THR N 1 1
2 354 1 1 13 THR OG1 O -0.894 -0.749 1.276 1.00 . A A . 12 THR OG1 1 1
2 355 1 1 14 . C C 3.477 2.160 -1.053 1.00 . A A . 13 BB9 C 1 1
2 356 1 1 14 . CA C 2.191 2.392 -0.319 1.00 . A A . 13 BB9 CA 1 1
2 357 1 1 14 . CB C 1.206 3.392 -0.600 1.00 . A A . 13 BB9 CB 1 1
2 358 1 1 14 . HB H 1.257 4.126 -1.390 1.00 . A A . 13 BB9 HB 1 1
2 359 1 1 14 . N N 1.891 1.598 0.720 1.00 . A A . 13 BB9 N 1 1
2 360 1 1 14 . SG S -0.050 3.228 0.514 1.00 . A A . 13 BB9 SG 1 1
2 361 1 1 15 . C C 6.642 2.402 0.896 1.00 . A A . 14 MH6 C 1 1
2 362 1 1 15 . CA C 5.673 1.965 -0.130 1.00 . A A . 14 MH6 CA 1 1
2 363 1 1 15 . CB C 6.131 0.949 -1.089 1.00 . A A . 14 MH6 CB 1 1
2 364 1 1 15 . HB2 H 6.313 0.024 -0.564 1.00 . A A . 14 MH6 HB2 1 1
2 365 1 1 15 . HB3 H 7.052 1.277 -1.552 1.00 . A A . 14 MH6 HB3 1 1
2 366 1 1 15 . N N 4.515 2.526 -0.075 1.00 . A A . 14 MH6 N 1 1
2 367 1 1 16 . C C 9.887 2.171 2.351 1.00 . A A . 15 BB9 C 1 1
2 368 1 1 16 . CA C 8.518 2.506 2.016 1.00 . A A . 15 BB9 CA 1 1
2 369 1 1 16 . CB C 7.764 3.476 2.750 1.00 . A A . 15 BB9 CB 1 1
2 370 1 1 16 . HB H 8.119 4.041 3.600 1.00 . A A . 15 BB9 HB 1 1
2 371 1 1 16 . N N 7.843 1.937 0.991 1.00 . A A . 15 BB9 N 1 1
2 372 1 1 16 . O O 10.520 2.682 3.275 1.00 . A A . 15 BB9 O 1 1
2 373 1 1 16 . SG S 6.228 3.591 2.066 1.00 . A A . 15 BB9 SG 1 1
2 374 1 1 17 DHA C C 11.962 -0.415 0.663 1.00 . A A . 16 DHA C 1 1
2 375 1 1 17 DHA CA C 11.756 0.673 1.605 1.00 . A A . 16 DHA CA 1 1
2 376 1 1 17 DHA CB C 12.730 1.080 2.407 1.00 . A A . 16 DHA CB 1 1
2 377 1 1 17 DHA H H 9.790 0.871 0.864 1.00 . A A . 16 DHA H 1 1
2 378 1 1 17 DHA HB1 H 12.562 1.889 3.100 1.00 . A A . 16 DHA HB1 1 1
2 379 1 1 17 DHA HB2 H 13.697 0.602 2.368 1.00 . A A . 16 DHA HB2 1 1
2 380 1 1 17 DHA N N 10.391 1.230 1.550 1.00 . A A . 16 DHA N 1 1
2 381 1 1 17 DHA O O 11.004 -0.731 -0.041 1.00 . A A . 16 DHA O 1 1
2 382 1 1 18 DHA C C 14.935 -2.483 -0.207 1.00 . A A . 17 DHA C 1 1
2 383 1 1 18 DHA CA C 13.526 -2.133 -0.290 1.00 . A A . 17 DHA CA 1 1
2 384 1 1 18 DHA CB C 12.706 -2.788 -1.098 1.00 . A A . 17 DHA CB 1 1
2 385 1 1 18 DHA H H 13.852 -0.665 1.191 1.00 . A A . 17 DHA H 1 1
2 386 1 1 18 DHA HB1 H 11.662 -2.517 -1.149 1.00 . A A . 17 DHA HB1 1 1
2 387 1 1 18 DHA HB2 H 13.081 -3.596 -1.709 1.00 . A A . 17 DHA HB2 1 1
2 388 1 1 18 DHA N N 13.156 -1.013 0.596 1.00 . A A . 17 DHA N 1 1
2 389 1 1 18 DHA O O 15.637 -1.829 0.565 1.00 . A A . 17 DHA O 1 1
2 390 1 1 19 NH2 HN1 H 16.364 -3.704 -0.893 1.00 . A A . 18 NH2 HN1 1 1
2 391 1 1 19 NH2 HN2 H 14.810 -3.960 -1.551 1.00 . A A . 18 NH2 HN2 1 1
2 392 1 1 19 NH2 N N 15.414 -3.474 -0.952 1.00 . A A . 18 NH2 N 1 1
3 393 1 1 1 QUA C10 C -3.913 -2.496 -2.247 1.00 . A A . 0 QUA C10 1 1
3 394 1 1 1 QUA C11 C -0.583 -1.196 0.036 1.00 . A A . 0 QUA C11 1 1
3 395 1 1 1 QUA C13 C -2.414 -2.926 -4.272 1.00 . A A . 0 QUA C13 1 1
3 396 1 1 1 QUA C14 C -2.361 -4.445 -4.350 1.00 . A A . 0 QUA C14 1 1
3 397 1 1 1 QUA C2 C -1.777 -1.653 -0.746 1.00 . A A . 0 QUA C2 1 1
3 398 1 1 1 QUA C3 C -1.555 -2.052 -2.058 1.00 . A A . 0 QUA C3 1 1
3 399 1 1 1 QUA C4 C -2.637 -2.482 -2.827 1.00 . A A . 0 QUA C4 1 1
3 400 1 1 1 QUA C5 C -5.112 -2.930 -2.983 1.00 . A A . 0 QUA C5 1 1
3 401 1 1 1 QUA C6 C -6.215 -3.238 -2.373 1.00 . A A . 0 QUA C6 1 1
3 402 1 1 1 QUA C7 C -6.344 -3.173 -0.847 1.00 . A A . 0 QUA C7 1 1
3 403 1 1 1 QUA C8 C -5.407 -2.084 -0.253 1.00 . A A . 0 QUA C8 1 1
3 404 1 1 1 QUA C9 C -4.040 -2.082 -0.930 1.00 . A A . 0 QUA C9 1 1
3 405 1 1 1 QUA H13 H -3.232 -2.584 -4.886 1.00 . A A . 0 QUA H13 1 1
3 406 1 1 1 QUA H141 H -2.264 -4.749 -5.382 1.00 . A A . 0 QUA H141 1 1
3 407 1 1 1 QUA H142 H -3.269 -4.859 -3.936 1.00 . A A . 0 QUA H142 1 1
3 408 1 1 1 QUA H143 H -1.512 -4.805 -3.787 1.00 . A A . 0 QUA H143 1 1
3 409 1 1 1 QUA H15 H -0.498 -3.043 -4.728 1.00 . A A . 0 QUA H15 1 1
3 410 1 1 1 QUA H16 H -5.870 -0.464 -1.279 1.00 . A A . 0 QUA H16 1 1
3 411 1 1 1 QUA HC3 H -0.561 -2.028 -2.477 1.00 . A A . 0 QUA HC3 1 1
3 412 1 1 1 QUA HC5 H -5.076 -2.992 -4.060 1.00 . A A . 0 QUA HC5 1 1
3 413 1 1 1 QUA HC6 H -7.068 -3.548 -2.957 1.00 . A A . 0 QUA HC6 1 1
3 414 1 1 1 QUA HC71 H -7.362 -2.944 -0.578 1.00 . A A . 0 QUA HC71 1 1
3 415 1 1 1 QUA HC8 H -5.282 -2.287 0.801 1.00 . A A . 0 QUA HC8 1 1
3 416 1 1 1 QUA N1 N -3.003 -1.657 -0.156 1.00 . A A . 0 QUA N1 1 1
3 417 1 1 1 QUA O12 O 0.560 -1.201 -0.425 1.00 . A A . 0 QUA O12 1 1
3 418 1 1 1 QUA O15 O -1.194 -2.386 -4.796 1.00 . A A . 0 QUA O15 1 1
3 419 1 1 1 QUA O16 O -6.030 -0.802 -0.395 1.00 . A A . 0 QUA O16 1 1
3 420 1 1 2 ILE C C -5.095 -4.951 1.931 1.00 . A A . 1 ILE C 1 1
3 421 1 1 2 ILE CA C -6.346 -4.737 1.101 1.00 . A A . 1 ILE CA 1 1
3 422 1 1 2 ILE CB C -7.302 -5.932 1.298 1.00 . A A . 1 ILE CB 1 1
3 423 1 1 2 ILE CD1 C -7.565 -8.435 0.859 1.00 . A A . 1 ILE CD1 1 1
3 424 1 1 2 ILE CG1 C -6.748 -7.185 0.606 1.00 . A A . 1 ILE CG1 1 1
3 425 1 1 2 ILE CG2 C -8.686 -5.586 0.767 1.00 . A A . 1 ILE CG2 1 1
3 426 1 1 2 ILE H H -5.057 -4.710 -0.477 1.00 . A A . 1 ILE H 1 1
3 427 1 1 2 ILE HA H -6.836 -3.849 1.458 1.00 . A A . 1 ILE HA 1 1
3 428 1 1 2 ILE HB H -7.389 -6.124 2.358 1.00 . A A . 1 ILE HB 1 1
3 429 1 1 2 ILE HD11 H -7.722 -8.554 1.921 1.00 . A A . 1 ILE HD11 1 1
3 430 1 1 2 ILE HD12 H -7.037 -9.295 0.475 1.00 . A A . 1 ILE HD12 1 1
3 431 1 1 2 ILE HD13 H -8.520 -8.348 0.361 1.00 . A A . 1 ILE HD13 1 1
3 432 1 1 2 ILE HG12 H -6.726 -7.018 -0.461 1.00 . A A . 1 ILE HG12 1 1
3 433 1 1 2 ILE HG13 H -5.744 -7.370 0.956 1.00 . A A . 1 ILE HG13 1 1
3 434 1 1 2 ILE HG21 H -9.009 -4.645 1.188 1.00 . A A . 1 ILE HG21 1 1
3 435 1 1 2 ILE HG22 H -9.385 -6.361 1.044 1.00 . A A . 1 ILE HG22 1 1
3 436 1 1 2 ILE HG23 H -8.648 -5.503 -0.309 1.00 . A A . 1 ILE HG23 1 1
3 437 1 1 2 ILE N N -6.012 -4.540 -0.341 1.00 . A A . 1 ILE N 1 1
3 438 1 1 2 ILE O O -5.126 -4.850 3.157 1.00 . A A . 1 ILE O 1 1
3 439 1 1 3 ALA C C -1.586 -5.623 0.934 1.00 . A A . 2 ALA C 1 1
3 440 1 1 3 ALA CA C -2.737 -5.538 1.930 1.00 . A A . 2 ALA CA 1 1
3 441 1 1 3 ALA CB C -2.873 -6.831 2.713 1.00 . A A . 2 ALA CB 1 1
3 442 1 1 3 ALA H H -4.019 -5.258 0.274 1.00 . A A . 2 ALA H 1 1
3 443 1 1 3 ALA HA H -2.539 -4.739 2.629 1.00 . A A . 2 ALA HA 1 1
3 444 1 1 3 ALA HB1 H -2.971 -7.657 2.026 1.00 . A A . 2 ALA HB1 1 1
3 445 1 1 3 ALA HB2 H -3.756 -6.777 3.337 1.00 . A A . 2 ALA HB2 1 1
3 446 1 1 3 ALA HB3 H -2.001 -6.974 3.331 1.00 . A A . 2 ALA HB3 1 1
3 447 1 1 3 ALA N N -3.990 -5.241 1.253 1.00 . A A . 2 ALA N 1 1
3 448 1 1 3 ALA O O -1.666 -6.352 -0.055 1.00 . A A . 2 ALA O 1 1
3 449 1 1 4 DHA C C 1.617 -3.748 0.933 1.00 . A A . 3 DHA C 1 1
3 450 1 1 4 DHA CA C 0.647 -4.650 0.343 1.00 . A A . 3 DHA CA 1 1
3 451 1 1 4 DHA CB C 0.835 -5.166 -0.864 1.00 . A A . 3 DHA CB 1 1
3 452 1 1 4 DHA H H -0.509 -4.436 2.091 1.00 . A A . 3 DHA H 1 1
3 453 1 1 4 DHA HB1 H 0.098 -5.820 -1.298 1.00 . A A . 3 DHA HB1 1 1
3 454 1 1 4 DHA HB2 H 1.727 -4.918 -1.422 1.00 . A A . 3 DHA HB2 1 1
3 455 1 1 4 DHA N N -0.518 -4.876 1.215 1.00 . A A . 3 DHA N 1 1
3 456 1 1 4 DHA O O 1.365 -3.301 2.051 1.00 . A A . 3 DHA O 1 1
3 457 1 1 5 ALA C C 3.983 -1.490 -0.475 1.00 . A A . 4 ALA C 1 1
3 458 1 1 5 ALA CA C 3.614 -2.383 0.701 1.00 . A A . 4 ALA CA 1 1
3 459 1 1 5 ALA CB C 4.855 -2.982 1.340 1.00 . A A . 4 ALA CB 1 1
3 460 1 1 5 ALA H H 2.928 -3.932 -0.560 1.00 . A A . 4 ALA H 1 1
3 461 1 1 5 ALA HA H 3.099 -1.789 1.444 1.00 . A A . 4 ALA HA 1 1
3 462 1 1 5 ALA HB1 H 5.407 -3.540 0.600 1.00 . A A . 4 ALA HB1 1 1
3 463 1 1 5 ALA HB2 H 4.561 -3.642 2.144 1.00 . A A . 4 ALA HB2 1 1
3 464 1 1 5 ALA HB3 H 5.476 -2.191 1.733 1.00 . A A . 4 ALA HB3 1 1
3 465 1 1 5 ALA N N 2.714 -3.437 0.258 1.00 . A A . 4 ALA N 1 1
3 466 1 1 5 ALA O O 4.600 -1.953 -1.433 1.00 . A A . 4 ALA O 1 1
3 467 1 1 6 SER C C 2.677 0.356 -2.588 1.00 . A A . 5 SER C 1 1
3 468 1 1 6 SER CA C 3.691 0.706 -1.601 1.00 . A A . 5 SER CA 1 1
3 469 1 1 6 SER CB C 5.131 0.716 -2.194 1.00 . A A . 5 SER CB 1 1
3 470 1 1 6 SER H H 3.204 0.117 0.446 1.00 . A A . 5 SER H 1 1
3 471 1 1 6 SER HB2 H 5.352 -0.239 -2.643 1.00 . A A . 5 SER HB2 1 1
3 472 1 1 6 SER HB3 H 5.205 1.490 -2.944 1.00 . A A . 5 SER HB3 1 1
3 473 1 1 6 SER N N 3.587 -0.214 -0.401 1.00 . A A . 5 SER N 1 1
3 474 1 1 7 . C C -0.598 0.670 -3.982 1.00 . A A . 6 BB9 C 1 1
3 475 1 1 7 . CA C 0.773 0.299 -3.687 1.00 . A A . 6 BB9 CA 1 1
3 476 1 1 7 . CB C 1.493 -0.667 -4.452 1.00 . A A . 6 BB9 CB 1 1
3 477 1 1 7 . HB H 1.113 -1.210 -5.305 1.00 . A A . 6 BB9 HB 1 1
3 478 1 1 7 . N N 1.475 0.833 -2.666 1.00 . A A . 6 BB9 N 1 1
3 479 1 1 7 . O O -1.256 0.229 -4.925 1.00 . A A . 6 BB9 O 1 1
3 480 1 1 7 . SG S 3.038 -0.819 -3.797 1.00 . A A . 6 BB9 SG 1 1
3 481 1 1 8 THR C C -2.508 3.545 -2.951 1.00 . A A . 7 THR C 1 1
3 482 1 1 8 THR CA C -2.460 2.038 -3.191 1.00 . A A . 7 THR CA 1 1
3 483 1 1 8 THR CB C -3.386 1.332 -2.177 1.00 . A A . 7 THR CB 1 1
3 484 1 1 8 THR CG2 C -2.906 1.549 -0.747 1.00 . A A . 7 THR CG2 1 1
3 485 1 1 8 THR H H -0.518 1.851 -2.370 1.00 . A A . 7 THR H 1 1
3 486 1 1 8 THR HA H -2.828 1.831 -4.186 1.00 . A A . 7 THR HA 1 1
3 487 1 1 8 THR HB H -3.377 0.273 -2.385 1.00 . A A . 7 THR HB 1 1
3 488 1 1 8 THR HG1 H -5.341 1.083 -2.272 1.00 . A A . 7 THR HG1 1 1
3 489 1 1 8 THR HG21 H -1.853 1.323 -0.682 1.00 . A A . 7 THR HG21 1 1
3 490 1 1 8 THR HG22 H -3.456 0.897 -0.082 1.00 . A A . 7 THR HG22 1 1
3 491 1 1 8 THR HG23 H -3.074 2.577 -0.461 1.00 . A A . 7 THR HG23 1 1
3 492 1 1 8 THR N N -1.091 1.538 -3.101 1.00 . A A . 7 THR N 1 1
3 493 1 1 8 THR O O -1.509 4.153 -2.568 1.00 . A A . 7 THR O 1 1
3 494 1 1 8 THR OG1 O -4.727 1.819 -2.313 1.00 . A A . 7 THR OG1 1 1
3 495 1 1 9 DBU C C -4.883 5.914 -1.916 1.00 . A A . 8 DBU C 1 1
3 496 1 1 9 DBU CA C -3.941 5.572 -3.010 1.00 . A A . 8 DBU CA 1 1
3 497 1 1 9 DBU CB C -3.406 6.532 -3.762 1.00 . A A . 8 DBU CB 1 1
3 498 1 1 9 DBU CG C -2.427 6.248 -4.912 1.00 . A A . 8 DBU CG 1 1
3 499 1 1 9 DBU HG1 H -2.156 7.178 -5.390 1.00 . A A . 8 DBU HG1 1 1
3 500 1 1 9 DBU HG2 H -2.897 5.596 -5.632 1.00 . A A . 8 DBU HG2 1 1
3 501 1 1 9 DBU HG3 H -1.539 5.773 -4.521 1.00 . A A . 8 DBU HG3 1 1
3 502 1 1 9 DBU N N -3.674 4.140 -3.179 1.00 . A A . 8 DBU N 1 1
3 503 1 1 10 . C C -6.260 4.963 1.238 1.00 . A A . 9 DCY C 1 1
3 504 1 1 10 . CA C -6.304 5.620 -0.128 1.00 . A A . 9 DCY CA 1 1
3 505 1 1 10 . CB C -5.955 7.103 -0.013 1.00 . A A . 9 DCY CB 1 1
3 506 1 1 10 . HA H -7.311 5.544 -0.508 1.00 . A A . 9 DCY HA 1 1
3 507 1 1 10 . HB2 H -6.835 7.675 0.265 1.00 . A A . 9 DCY HB2 1 1
3 508 1 1 10 . HB3 H -5.160 7.255 0.696 1.00 . A A . 9 DCY HB3 1 1
3 509 1 1 10 . N N -5.391 5.017 -1.111 1.00 . A A . 9 DCY N 1 1
3 510 1 1 10 . O O -6.356 5.681 2.235 1.00 . A A . 9 DCY O 1 1
3 511 1 1 10 . SG S -5.381 7.551 -1.655 1.00 . A A . 9 DCY SG 1 1
3 512 1 1 11 . C C -4.931 3.038 3.366 1.00 . A A . 10 TS9 C 1 1
3 513 1 1 11 . CA C -6.238 2.931 2.578 1.00 . A A . 10 TS9 CA 1 1
3 514 1 1 11 . CB C -6.654 1.435 2.361 1.00 . A A . 10 TS9 CB 1 1
3 515 1 1 11 . CD1 C -8.591 0.075 1.242 1.00 . A A . 10 TS9 CD1 1 1
3 516 1 1 11 . CG1 C -7.936 1.433 1.453 1.00 . A A . 10 TS9 CG1 1 1
3 517 1 1 11 . CG2 C -6.930 0.767 3.673 1.00 . A A . 10 TS9 CG2 1 1
3 518 1 1 11 . H H -5.941 3.133 0.487 1.00 . A A . 10 TS9 H 1 1
3 519 1 1 11 . HA H -7.018 3.423 3.143 1.00 . A A . 10 TS9 HA 1 1
3 520 1 1 11 . HD11 H -9.276 0.131 0.408 1.00 . A A . 10 TS9 HD11 1 1
3 521 1 1 11 . HD12 H -9.133 -0.207 2.133 1.00 . A A . 10 TS9 HD12 1 1
3 522 1 1 11 . HD13 H -7.832 -0.664 1.036 1.00 . A A . 10 TS9 HD13 1 1
3 523 1 1 11 . HD2 H -9.769 2.059 1.834 1.00 . A A . 10 TS9 HD2 1 1
3 524 1 1 11 . HG1 H -7.687 1.840 0.485 1.00 . A A . 10 TS9 HG1 1 1
3 525 1 1 11 . HG21 H -7.728 1.287 4.182 1.00 . A A . 10 TS9 HG21 1 1
3 526 1 1 11 . HG22 H -6.040 0.790 4.284 1.00 . A A . 10 TS9 HG22 1 1
3 527 1 1 11 . HG23 H -7.221 -0.258 3.505 1.00 . A A . 10 TS9 HG23 1 1
3 528 1 1 11 . HG3 H -5.167 1.358 1.090 1.00 . A A . 10 TS9 HG3 1 1
3 529 1 1 11 . N N -6.123 3.640 1.306 1.00 . A A . 10 TS9 N 1 1
3 530 1 1 11 . OD2 O -8.878 2.308 2.090 1.00 . A A . 10 TS9 OD2 1 1
3 531 1 1 11 . OG3 O -5.610 0.754 1.691 1.00 . A A . 10 TS9 OG3 1 1
3 532 1 1 12 . C C -1.443 2.367 3.804 1.00 . A A . 11 BB9 C 1 1
3 533 1 1 12 . CA C -2.823 2.800 3.925 1.00 . A A . 11 BB9 CA 1 1
3 534 1 1 12 . CB C -3.270 3.559 5.050 1.00 . A A . 11 BB9 CB 1 1
3 535 1 1 12 . HB H -2.657 3.871 5.882 1.00 . A A . 11 BB9 HB 1 1
3 536 1 1 12 . N N -3.788 2.535 3.012 1.00 . A A . 11 BB9 N 1 1
3 537 1 1 12 . O O -0.568 2.624 4.632 1.00 . A A . 11 BB9 O 1 1
3 538 1 1 12 . SG S -4.909 3.885 4.862 1.00 . A A . 11 BB9 SG 1 1
3 539 1 1 13 THR C C 0.757 1.888 1.238 1.00 . A A . 12 THR C 1 1
3 540 1 1 13 THR CA C 0.146 1.156 2.419 1.00 . A A . 12 THR CA 1 1
3 541 1 1 13 THR CB C 0.175 -0.365 2.173 1.00 . A A . 12 THR CB 1 1
3 542 1 1 13 THR CG2 C -0.016 -1.125 3.467 1.00 . A A . 12 THR CG2 1 1
3 543 1 1 13 THR H H -1.930 1.454 2.086 1.00 . A A . 12 THR H 1 1
3 544 1 1 13 THR HA H 0.753 1.349 3.290 1.00 . A A . 12 THR HA 1 1
3 545 1 1 13 THR HB H 1.134 -0.639 1.755 1.00 . A A . 12 THR HB 1 1
3 546 1 1 13 THR HG21 H 0.929 -1.171 3.988 1.00 . A A . 12 THR HG21 1 1
3 547 1 1 13 THR HG22 H -0.360 -2.124 3.250 1.00 . A A . 12 THR HG22 1 1
3 548 1 1 13 THR HG23 H -0.743 -0.615 4.081 1.00 . A A . 12 THR HG23 1 1
3 549 1 1 13 THR N N -1.199 1.651 2.707 1.00 . A A . 12 THR N 1 1
3 550 1 1 13 THR OG1 O -0.918 -0.776 1.256 1.00 . A A . 12 THR OG1 1 1
3 551 1 1 14 . C C 3.488 2.163 -1.045 1.00 . A A . 13 BB9 C 1 1
3 552 1 1 14 . CA C 2.198 2.387 -0.320 1.00 . A A . 13 BB9 CA 1 1
3 553 1 1 14 . CB C 1.215 3.390 -0.599 1.00 . A A . 13 BB9 CB 1 1
3 554 1 1 14 . HB H 1.274 4.131 -1.383 1.00 . A A . 13 BB9 HB 1 1
3 555 1 1 14 . N N 1.889 1.584 0.710 1.00 . A A . 13 BB9 N 1 1
3 556 1 1 14 . SG S -0.049 3.217 0.503 1.00 . A A . 13 BB9 SG 1 1
3 557 1 1 15 . C C 6.645 2.417 0.914 1.00 . A A . 14 MH6 C 1 1
3 558 1 1 15 . CA C 5.682 1.985 -0.122 1.00 . A A . 14 MH6 CA 1 1
3 559 1 1 15 . CB C 6.157 0.992 -1.098 1.00 . A A . 14 MH6 CB 1 1
3 560 1 1 15 . HB2 H 6.367 0.068 -0.585 1.00 . A A . 14 MH6 HB2 1 1
3 561 1 1 15 . HB3 H 7.065 1.349 -1.565 1.00 . A A . 14 MH6 HB3 1 1
3 562 1 1 15 . N N 4.517 2.528 -0.059 1.00 . A A . 14 MH6 N 1 1
3 563 1 1 16 . C C 9.898 2.206 2.351 1.00 . A A . 15 BB9 C 1 1
3 564 1 1 16 . CA C 8.522 2.527 2.031 1.00 . A A . 15 BB9 CA 1 1
3 565 1 1 16 . CB C 7.753 3.464 2.792 1.00 . A A . 15 BB9 CB 1 1
3 566 1 1 16 . HB H 8.101 4.012 3.655 1.00 . A A . 15 BB9 HB 1 1
3 567 1 1 16 . N N 7.855 1.973 0.994 1.00 . A A . 15 BB9 N 1 1
3 568 1 1 16 . O O 10.525 2.694 3.291 1.00 . A A . 15 BB9 O 1 1
3 569 1 1 16 . SG S 6.212 3.567 2.116 1.00 . A A . 15 BB9 SG 1 1
3 570 1 1 17 DHA C C 12.109 -0.041 0.381 1.00 . A A . 16 DHA C 1 1
3 571 1 1 17 DHA CA C 11.785 0.760 1.550 1.00 . A A . 16 DHA CA 1 1
3 572 1 1 17 DHA CB C 12.664 0.936 2.526 1.00 . A A . 16 DHA CB 1 1
3 573 1 1 17 DHA H H 9.844 1.028 0.766 1.00 . A A . 16 DHA H 1 1
3 574 1 1 17 DHA HB1 H 12.408 1.534 3.386 1.00 . A A . 16 DHA HB1 1 1
3 575 1 1 17 DHA HB2 H 13.640 0.480 2.461 1.00 . A A . 16 DHA HB2 1 1
3 576 1 1 17 DHA N N 10.422 1.322 1.500 1.00 . A A . 16 DHA N 1 1
3 577 1 1 17 DHA O O 11.235 -0.149 -0.479 1.00 . A A . 16 DHA O 1 1
3 578 1 1 18 DHA C C 15.147 -1.952 -0.613 1.00 . A A . 17 DHA C 1 1
3 579 1 1 18 DHA CA C 13.802 -1.443 -0.829 1.00 . A A . 17 DHA CA 1 1
3 580 1 1 18 DHA CB C 13.133 -1.729 -1.937 1.00 . A A . 17 DHA CB 1 1
3 581 1 1 18 DHA H H 13.923 -0.471 1.039 1.00 . A A . 17 DHA H 1 1
3 582 1 1 18 DHA HB1 H 12.136 -1.345 -2.085 1.00 . A A . 17 DHA HB1 1 1
3 583 1 1 18 DHA HB2 H 13.587 -2.348 -2.697 1.00 . A A . 17 DHA HB2 1 1
3 584 1 1 18 DHA N N 13.311 -0.615 0.288 1.00 . A A . 17 DHA N 1 1
3 585 1 1 18 DHA O O 15.707 -1.648 0.440 1.00 . A A . 17 DHA O 1 1
3 586 1 1 19 NH2 HN1 H 16.625 -3.054 -1.390 1.00 . A A . 18 NH2 HN1 1 1
3 587 1 1 19 NH2 HN2 H 15.227 -2.925 -2.360 1.00 . A A . 18 NH2 HN2 1 1
3 588 1 1 19 NH2 N N 15.718 -2.714 -1.539 1.00 . A A . 18 NH2 N 1 1
4 589 1 1 1 QUA C10 C -3.861 -2.524 -2.253 1.00 . A A . 0 QUA C10 1 1
4 590 1 1 1 QUA C11 C -0.564 -1.203 0.063 1.00 . A A . 0 QUA C11 1 1
4 591 1 1 1 QUA C13 C -2.342 -2.926 -4.267 1.00 . A A . 0 QUA C13 1 1
4 592 1 1 1 QUA C14 C -2.288 -4.445 -4.354 1.00 . A A . 0 QUA C14 1 1
4 593 1 1 1 QUA C2 C -1.746 -1.667 -0.730 1.00 . A A . 0 QUA C2 1 1
4 594 1 1 1 QUA C3 C -1.510 -2.056 -2.042 1.00 . A A . 0 QUA C3 1 1
4 595 1 1 1 QUA C4 C -2.580 -2.492 -2.822 1.00 . A A . 0 QUA C4 1 1
4 596 1 1 1 QUA C5 C -5.048 -2.965 -3.001 1.00 . A A . 0 QUA C5 1 1
4 597 1 1 1 QUA C6 C -6.157 -3.279 -2.405 1.00 . A A . 0 QUA C6 1 1
4 598 1 1 1 QUA C7 C -6.308 -3.220 -0.881 1.00 . A A . 0 QUA C7 1 1
4 599 1 1 1 QUA C8 C -5.373 -2.139 -0.265 1.00 . A A . 0 QUA C8 1 1
4 600 1 1 1 QUA C9 C -4.003 -2.120 -0.934 1.00 . A A . 0 QUA C9 1 1
4 601 1 1 1 QUA H13 H -3.153 -2.581 -4.888 1.00 . A A . 0 QUA H13 1 1
4 602 1 1 1 QUA H141 H -1.540 -4.818 -3.671 1.00 . A A . 0 QUA H141 1 1
4 603 1 1 1 QUA H142 H -2.034 -4.739 -5.361 1.00 . A A . 0 QUA H142 1 1
4 604 1 1 1 QUA H143 H -3.253 -4.856 -4.092 1.00 . A A . 0 QUA H143 1 1
4 605 1 1 1 QUA H15 H -0.473 -3.088 -4.882 1.00 . A A . 0 QUA H15 1 1
4 606 1 1 1 QUA H16 H -5.737 -0.450 -1.217 1.00 . A A . 0 QUA H16 1 1
4 607 1 1 1 QUA HC3 H -0.512 -2.019 -2.452 1.00 . A A . 0 QUA HC3 1 1
4 608 1 1 1 QUA HC5 H -5.001 -3.025 -4.078 1.00 . A A . 0 QUA HC5 1 1
4 609 1 1 1 QUA HC6 H -7.000 -3.594 -3.002 1.00 . A A . 0 QUA HC6 1 1
4 610 1 1 1 QUA HC71 H -7.329 -2.985 -0.627 1.00 . A A . 0 QUA HC71 1 1
4 611 1 1 1 QUA HC8 H -5.253 -2.361 0.786 1.00 . A A . 0 QUA HC8 1 1
4 612 1 1 1 QUA N1 N -2.977 -1.689 -0.150 1.00 . A A . 0 QUA N1 1 1
4 613 1 1 1 QUA O12 O 0.582 -1.192 -0.388 1.00 . A A . 0 QUA O12 1 1
4 614 1 1 1 QUA O15 O -1.115 -2.383 -4.774 1.00 . A A . 0 QUA O15 1 1
4 615 1 1 1 QUA O16 O -5.998 -0.857 -0.387 1.00 . A A . 0 QUA O16 1 1
4 616 1 1 2 ILE C C -5.107 -5.067 1.892 1.00 . A A . 1 ILE C 1 1
4 617 1 1 2 ILE CA C -6.345 -4.792 1.059 1.00 . A A . 1 ILE CA 1 1
4 618 1 1 2 ILE CB C -7.348 -5.952 1.234 1.00 . A A . 1 ILE CB 1 1
4 619 1 1 2 ILE CD1 C -7.752 -8.408 0.655 1.00 . A A . 1 ILE CD1 1 1
4 620 1 1 2 ILE CG1 C -6.889 -7.181 0.439 1.00 . A A . 1 ILE CG1 1 1
4 621 1 1 2 ILE CG2 C -8.739 -5.512 0.800 1.00 . A A . 1 ILE CG2 1 1
4 622 1 1 2 ILE H H -5.040 -4.771 -0.507 1.00 . A A . 1 ILE H 1 1
4 623 1 1 2 ILE HA H -6.802 -3.892 1.425 1.00 . A A . 1 ILE HA 1 1
4 624 1 1 2 ILE HB H -7.390 -6.206 2.283 1.00 . A A . 1 ILE HB 1 1
4 625 1 1 2 ILE HD11 H -7.844 -8.601 1.714 1.00 . A A . 1 ILE HD11 1 1
4 626 1 1 2 ILE HD12 H -7.293 -9.259 0.174 1.00 . A A . 1 ILE HD12 1 1
4 627 1 1 2 ILE HD13 H -8.732 -8.241 0.232 1.00 . A A . 1 ILE HD13 1 1
4 628 1 1 2 ILE HG12 H -6.911 -6.947 -0.615 1.00 . A A . 1 ILE HG12 1 1
4 629 1 1 2 ILE HG13 H -5.879 -7.432 0.726 1.00 . A A . 1 ILE HG13 1 1
4 630 1 1 2 ILE HG21 H -8.754 -5.366 -0.269 1.00 . A A . 1 ILE HG21 1 1
4 631 1 1 2 ILE HG22 H -8.992 -4.584 1.292 1.00 . A A . 1 ILE HG22 1 1
4 632 1 1 2 ILE HG23 H -9.459 -6.270 1.071 1.00 . A A . 1 ILE HG23 1 1
4 633 1 1 2 ILE N N -5.994 -4.590 -0.377 1.00 . A A . 1 ILE N 1 1
4 634 1 1 2 ILE O O -5.157 -5.045 3.122 1.00 . A A . 1 ILE O 1 1
4 635 1 1 3 ALA C C -1.590 -5.709 0.897 1.00 . A A . 2 ALA C 1 1
4 636 1 1 3 ALA CA C -2.749 -5.659 1.886 1.00 . A A . 2 ALA CA 1 1
4 637 1 1 3 ALA CB C -2.904 -6.986 2.604 1.00 . A A . 2 ALA CB 1 1
4 638 1 1 3 ALA H H -4.009 -5.271 0.235 1.00 . A A . 2 ALA H 1 1
4 639 1 1 3 ALA HA H -2.548 -4.897 2.625 1.00 . A A . 2 ALA HA 1 1
4 640 1 1 3 ALA HB1 H -3.802 -6.963 3.206 1.00 . A A . 2 ALA HB1 1 1
4 641 1 1 3 ALA HB2 H -2.048 -7.156 3.239 1.00 . A A . 2 ALA HB2 1 1
4 642 1 1 3 ALA HB3 H -2.980 -7.781 1.878 1.00 . A A . 2 ALA HB3 1 1
4 643 1 1 3 ALA N N -3.993 -5.317 1.213 1.00 . A A . 2 ALA N 1 1
4 644 1 1 3 ALA O O -1.637 -6.448 -0.086 1.00 . A A . 2 ALA O 1 1
4 645 1 1 4 DHA C C 1.577 -3.770 0.924 1.00 . A A . 3 DHA C 1 1
4 646 1 1 4 DHA CA C 0.623 -4.686 0.325 1.00 . A A . 3 DHA CA 1 1
4 647 1 1 4 DHA CB C 0.838 -5.206 -0.875 1.00 . A A . 3 DHA CB 1 1
4 648 1 1 4 DHA H H -0.574 -4.458 2.042 1.00 . A A . 3 DHA H 1 1
4 649 1 1 4 DHA HB1 H 0.115 -5.872 -1.317 1.00 . A A . 3 DHA HB1 1 1
4 650 1 1 4 DHA HB2 H 1.735 -4.952 -1.419 1.00 . A A . 3 DHA HB2 1 1
4 651 1 1 4 DHA N N -0.551 -4.921 1.178 1.00 . A A . 3 DHA N 1 1
4 652 1 1 4 DHA O O 1.306 -3.321 2.036 1.00 . A A . 3 DHA O 1 1
4 653 1 1 5 ALA C C 3.960 -1.505 -0.450 1.00 . A A . 4 ALA C 1 1
4 654 1 1 5 ALA CA C 3.572 -2.399 0.719 1.00 . A A . 4 ALA CA 1 1
4 655 1 1 5 ALA CB C 4.802 -3.000 1.379 1.00 . A A . 4 ALA CB 1 1
4 656 1 1 5 ALA H H 2.901 -3.942 -0.557 1.00 . A A . 4 ALA H 1 1
4 657 1 1 5 ALA HA H 3.046 -1.806 1.455 1.00 . A A . 4 ALA HA 1 1
4 658 1 1 5 ALA HB1 H 5.414 -2.211 1.788 1.00 . A A . 4 ALA HB1 1 1
4 659 1 1 5 ALA HB2 H 5.370 -3.554 0.646 1.00 . A A . 4 ALA HB2 1 1
4 660 1 1 5 ALA HB3 H 4.492 -3.665 2.173 1.00 . A A . 4 ALA HB3 1 1
4 661 1 1 5 ALA N N 2.679 -3.453 0.262 1.00 . A A . 4 ALA N 1 1
4 662 1 1 5 ALA O O 4.604 -1.963 -1.393 1.00 . A A . 4 ALA O 1 1
4 663 1 1 6 SER C C 2.643 0.341 -2.571 1.00 . A A . 5 SER C 1 1
4 664 1 1 6 SER CA C 3.657 0.688 -1.586 1.00 . A A . 5 SER CA 1 1
4 665 1 1 6 SER CB C 5.095 0.699 -2.185 1.00 . A A . 5 SER CB 1 1
4 666 1 1 6 SER H H 3.160 0.098 0.460 1.00 . A A . 5 SER H 1 1
4 667 1 1 6 SER HB2 H 5.318 -0.257 -2.628 1.00 . A A . 5 SER HB2 1 1
4 668 1 1 6 SER HB3 H 5.163 1.467 -2.942 1.00 . A A . 5 SER HB3 1 1
4 669 1 1 6 SER N N 3.552 -0.232 -0.383 1.00 . A A . 5 SER N 1 1
4 670 1 1 7 . C C -0.625 0.677 -3.979 1.00 . A A . 6 BB9 C 1 1
4 671 1 1 7 . CA C 0.741 0.296 -3.676 1.00 . A A . 6 BB9 CA 1 1
4 672 1 1 7 . CB C 1.456 -0.680 -4.434 1.00 . A A . 6 BB9 CB 1 1
4 673 1 1 7 . HB H 1.073 -1.223 -5.286 1.00 . A A . 6 BB9 HB 1 1
4 674 1 1 7 . N N 1.446 0.829 -2.656 1.00 . A A . 6 BB9 N 1 1
4 675 1 1 7 . O O -1.283 0.235 -4.920 1.00 . A A . 6 BB9 O 1 1
4 676 1 1 7 . SG S 2.996 -0.842 -3.774 1.00 . A A . 6 BB9 SG 1 1
4 677 1 1 8 THR C C -2.530 3.566 -2.971 1.00 . A A . 7 THR C 1 1
4 678 1 1 8 THR CA C -2.482 2.057 -3.199 1.00 . A A . 7 THR CA 1 1
4 679 1 1 8 THR CB C -3.410 1.359 -2.181 1.00 . A A . 7 THR CB 1 1
4 680 1 1 8 THR CG2 C -2.913 1.559 -0.753 1.00 . A A . 7 THR CG2 1 1
4 681 1 1 8 THR H H -0.538 1.880 -2.383 1.00 . A A . 7 THR H 1 1
4 682 1 1 8 THR HA H -2.851 1.844 -4.192 1.00 . A A . 7 THR HA 1 1
4 683 1 1 8 THR HB H -3.420 0.301 -2.396 1.00 . A A . 7 THR HB 1 1
4 684 1 1 8 THR HG1 H -5.020 1.831 -3.218 1.00 . A A . 7 THR HG1 1 1
4 685 1 1 8 THR HG21 H -1.866 1.300 -0.696 1.00 . A A . 7 THR HG21 1 1
4 686 1 1 8 THR HG22 H -3.475 0.924 -0.085 1.00 . A A . 7 THR HG22 1 1
4 687 1 1 8 THR HG23 H -3.047 2.591 -0.464 1.00 . A A . 7 THR HG23 1 1
4 688 1 1 8 THR N N -1.114 1.557 -3.106 1.00 . A A . 7 THR N 1 1
4 689 1 1 8 THR O O -1.532 4.178 -2.590 1.00 . A A . 7 THR O 1 1
4 690 1 1 8 THR OG1 O -4.743 1.869 -2.299 1.00 . A A . 7 THR OG1 1 1
4 691 1 1 9 DBU C C -4.858 5.965 -1.936 1.00 . A A . 8 DBU C 1 1
4 692 1 1 9 DBU CA C -3.961 5.596 -3.059 1.00 . A A . 8 DBU CA 1 1
4 693 1 1 9 DBU CB C -3.458 6.538 -3.853 1.00 . A A . 8 DBU CB 1 1
4 694 1 1 9 DBU CG C -2.528 6.228 -5.036 1.00 . A A . 8 DBU CG 1 1
4 695 1 1 9 DBU HG1 H -1.625 5.761 -4.672 1.00 . A A . 8 DBU HG1 1 1
4 696 1 1 9 DBU HG2 H -2.277 7.146 -5.547 1.00 . A A . 8 DBU HG2 1 1
4 697 1 1 9 DBU HG3 H -3.029 5.560 -5.723 1.00 . A A . 8 DBU HG3 1 1
4 698 1 1 9 DBU N N -3.696 4.160 -3.206 1.00 . A A . 8 DBU N 1 1
4 699 1 1 10 . C C -6.187 5.048 1.252 1.00 . A A . 9 DCY C 1 1
4 700 1 1 10 . CA C -6.232 5.720 -0.106 1.00 . A A . 9 DCY CA 1 1
4 701 1 1 10 . CB C -5.809 7.181 0.012 1.00 . A A . 9 DCY CB 1 1
4 702 1 1 10 . HA H -7.249 5.696 -0.461 1.00 . A A . 9 DCY HA 1 1
4 703 1 1 10 . HB2 H -6.648 7.790 0.333 1.00 . A A . 9 DCY HB2 1 1
4 704 1 1 10 . HB3 H -4.977 7.286 0.686 1.00 . A A . 9 DCY HB3 1 1
4 705 1 1 10 . N N -5.372 5.084 -1.117 1.00 . A A . 9 DCY N 1 1
4 706 1 1 10 . O O -6.250 5.756 2.258 1.00 . A A . 9 DCY O 1 1
4 707 1 1 10 . SG S -5.286 7.619 -1.651 1.00 . A A . 9 DCY SG 1 1
4 708 1 1 11 . C C -4.920 3.075 3.368 1.00 . A A . 10 TS9 C 1 1
4 709 1 1 11 . CA C -6.221 2.998 2.563 1.00 . A A . 10 TS9 CA 1 1
4 710 1 1 11 . CB C -6.655 1.512 2.315 1.00 . A A . 10 TS9 CB 1 1
4 711 1 1 11 . CD1 C -8.592 0.192 1.149 1.00 . A A . 10 TS9 CD1 1 1
4 712 1 1 11 . CG1 C -7.950 1.545 1.428 1.00 . A A . 10 TS9 CG1 1 1
4 713 1 1 11 . CG2 C -6.920 0.812 3.613 1.00 . A A . 10 TS9 CG2 1 1
4 714 1 1 11 . H H -5.909 3.221 0.477 1.00 . A A . 10 TS9 H 1 1
4 715 1 1 11 . HA H -7.001 3.491 3.124 1.00 . A A . 10 TS9 HA 1 1
4 716 1 1 11 . HD11 H -7.825 -0.529 0.915 1.00 . A A . 10 TS9 HD11 1 1
4 717 1 1 11 . HD12 H -9.269 0.280 0.311 1.00 . A A . 10 TS9 HD12 1 1
4 718 1 1 11 . HD13 H -9.139 -0.134 2.020 1.00 . A A . 10 TS9 HD13 1 1
4 719 1 1 11 . HD2 H -9.745 1.930 2.156 1.00 . A A . 10 TS9 HD2 1 1
4 720 1 1 11 . HG1 H -7.721 2.008 0.480 1.00 . A A . 10 TS9 HG1 1 1
4 721 1 1 11 . HG21 H -7.236 -0.203 3.419 1.00 . A A . 10 TS9 HG21 1 1
4 722 1 1 11 . HG22 H -7.697 1.335 4.152 1.00 . A A . 10 TS9 HG22 1 1
4 723 1 1 11 . HG23 H -6.019 0.797 4.207 1.00 . A A . 10 TS9 HG23 1 1
4 724 1 1 11 . HG3 H -5.518 1.241 0.745 1.00 . A A . 10 TS9 HG3 1 1
4 725 1 1 11 . N N -6.083 3.721 1.302 1.00 . A A . 10 TS9 N 1 1
4 726 1 1 11 . OD2 O -8.893 2.371 2.126 1.00 . A A . 10 TS9 OD2 1 1
4 727 1 1 11 . OG3 O -5.628 0.840 1.610 1.00 . A A . 10 TS9 OG3 1 1
4 728 1 1 12 . C C -1.453 2.334 3.849 1.00 . A A . 11 BB9 C 1 1
4 729 1 1 12 . CA C -2.825 2.794 3.955 1.00 . A A . 11 BB9 CA 1 1
4 730 1 1 12 . CB C -3.272 3.557 5.076 1.00 . A A . 11 BB9 CB 1 1
4 731 1 1 12 . HB H -2.664 3.853 5.917 1.00 . A A . 11 BB9 HB 1 1
4 732 1 1 12 . N N -3.783 2.551 3.027 1.00 . A A . 11 BB9 N 1 1
4 733 1 1 12 . O O -0.585 2.566 4.692 1.00 . A A . 11 BB9 O 1 1
4 734 1 1 12 . SG S -4.902 3.916 4.868 1.00 . A A . 11 BB9 SG 1 1
4 735 1 1 13 THR C C 0.740 1.864 1.273 1.00 . A A . 12 THR C 1 1
4 736 1 1 13 THR CA C 0.139 1.132 2.459 1.00 . A A . 12 THR CA 1 1
4 737 1 1 13 THR CB C 0.170 -0.388 2.213 1.00 . A A . 12 THR CB 1 1
4 738 1 1 13 THR CG2 C -0.037 -1.151 3.502 1.00 . A A . 12 THR CG2 1 1
4 739 1 1 13 THR H H -1.939 1.428 2.127 1.00 . A A . 12 THR H 1 1
4 740 1 1 13 THR HA H 0.749 1.328 3.327 1.00 . A A . 12 THR HA 1 1
4 741 1 1 13 THR HB H 1.133 -0.662 1.804 1.00 . A A . 12 THR HB 1 1
4 742 1 1 13 THR HG21 H 0.903 -1.204 4.031 1.00 . A A . 12 THR HG21 1 1
4 743 1 1 13 THR HG22 H -0.384 -2.148 3.279 1.00 . A A . 12 THR HG22 1 1
4 744 1 1 13 THR HG23 H -0.767 -0.640 4.112 1.00 . A A . 12 THR HG23 1 1
4 745 1 1 13 THR N N -1.208 1.624 2.750 1.00 . A A . 12 THR N 1 1
4 746 1 1 13 THR OG1 O -0.913 -0.797 1.284 1.00 . A A . 12 THR OG1 1 1
4 747 1 1 14 . C C 3.453 2.145 -1.030 1.00 . A A . 13 BB9 C 1 1
4 748 1 1 14 . CA C 2.168 2.366 -0.294 1.00 . A A . 13 BB9 CA 1 1
4 749 1 1 14 . CB C 1.180 3.366 -0.567 1.00 . A A . 13 BB9 CB 1 1
4 750 1 1 14 . HB H 1.231 4.106 -1.351 1.00 . A A . 13 BB9 HB 1 1
4 751 1 1 14 . N N 1.869 1.562 0.738 1.00 . A A . 13 BB9 N 1 1
4 752 1 1 14 . SG S -0.075 3.191 0.544 1.00 . A A . 13 BB9 SG 1 1
4 753 1 1 15 . C C 6.621 2.426 0.902 1.00 . A A . 14 MH6 C 1 1
4 754 1 1 15 . CA C 5.654 1.984 -0.124 1.00 . A A . 14 MH6 CA 1 1
4 755 1 1 15 . CB C 6.128 0.989 -1.098 1.00 . A A . 14 MH6 CB 1 1
4 756 1 1 15 . HB2 H 6.347 0.068 -0.582 1.00 . A A . 14 MH6 HB2 1 1
4 757 1 1 15 . HB3 H 7.029 1.350 -1.574 1.00 . A A . 14 MH6 HB3 1 1
4 758 1 1 15 . N N 4.487 2.519 -0.053 1.00 . A A . 14 MH6 N 1 1
4 759 1 1 16 . C C 9.903 2.283 2.278 1.00 . A A . 15 BB9 C 1 1
4 760 1 1 16 . CA C 8.513 2.572 1.988 1.00 . A A . 15 BB9 CA 1 1
4 761 1 1 16 . CB C 7.733 3.478 2.775 1.00 . A A . 15 BB9 CB 1 1
4 762 1 1 16 . HB H 8.081 4.024 3.639 1.00 . A A . 15 BB9 HB 1 1
4 763 1 1 16 . N N 7.843 2.013 0.956 1.00 . A A . 15 BB9 N 1 1
4 764 1 1 16 . O O 10.535 2.770 3.215 1.00 . A A . 15 BB9 O 1 1
4 765 1 1 16 . SG S 6.178 3.549 2.126 1.00 . A A . 15 BB9 SG 1 1
4 766 1 1 17 DHA C C 12.088 0.043 0.266 1.00 . A A . 16 DHA C 1 1
4 767 1 1 17 DHA CA C 11.815 0.915 1.396 1.00 . A A . 16 DHA CA 1 1
4 768 1 1 17 DHA CB C 12.749 1.188 2.296 1.00 . A A . 16 DHA CB 1 1
4 769 1 1 17 DHA H H 9.837 1.110 0.689 1.00 . A A . 16 DHA H 1 1
4 770 1 1 17 DHA HB1 H 12.529 1.836 3.129 1.00 . A A . 16 DHA HB1 1 1
4 771 1 1 17 DHA HB2 H 13.735 0.758 2.196 1.00 . A A . 16 DHA HB2 1 1
4 772 1 1 17 DHA N N 10.432 1.426 1.401 1.00 . A A . 16 DHA N 1 1
4 773 1 1 17 DHA O O 11.164 -0.155 -0.521 1.00 . A A . 16 DHA O 1 1
4 774 1 1 18 DHA C C 15.128 -1.819 -0.813 1.00 . A A . 17 DHA C 1 1
4 775 1 1 18 DHA CA C 13.742 -1.403 -0.949 1.00 . A A . 17 DHA CA 1 1
4 776 1 1 18 DHA CB C 12.996 -1.828 -1.958 1.00 . A A . 17 DHA CB 1 1
4 777 1 1 18 DHA H H 13.965 -0.262 0.811 1.00 . A A . 17 DHA H 1 1
4 778 1 1 18 DHA HB1 H 11.969 -1.512 -2.047 1.00 . A A . 17 DHA HB1 1 1
4 779 1 1 18 DHA HB2 H 13.418 -2.496 -2.696 1.00 . A A . 17 DHA HB2 1 1
4 780 1 1 18 DHA N N 13.304 -0.496 0.128 1.00 . A A . 17 DHA N 1 1
4 781 1 1 18 DHA O O 15.760 -1.385 0.151 1.00 . A A . 17 DHA O 1 1
4 782 1 1 19 NH2 HN1 H 16.594 -2.919 -1.616 1.00 . A A . 18 NH2 HN1 1 1
4 783 1 1 19 NH2 HN2 H 15.110 -2.956 -2.459 1.00 . A A . 18 NH2 HN2 1 1
4 784 1 1 19 NH2 N N 15.659 -2.639 -1.713 1.00 . A A . 18 NH2 N 1 1
5 785 1 1 1 QUA C10 C -3.886 -2.485 -2.264 1.00 . A A . 0 QUA C10 1 1
5 786 1 1 1 QUA C11 C -0.568 -1.189 0.038 1.00 . A A . 0 QUA C11 1 1
5 787 1 1 1 QUA C13 C -2.374 -2.930 -4.276 1.00 . A A . 0 QUA C13 1 1
5 788 1 1 1 QUA C14 C -2.335 -4.450 -4.350 1.00 . A A . 0 QUA C14 1 1
5 789 1 1 1 QUA C2 C -1.757 -1.643 -0.750 1.00 . A A . 0 QUA C2 1 1
5 790 1 1 1 QUA C3 C -1.527 -2.049 -2.058 1.00 . A A . 0 QUA C3 1 1
5 791 1 1 1 QUA C4 C -2.605 -2.478 -2.834 1.00 . A A . 0 QUA C4 1 1
5 792 1 1 1 QUA C5 C -5.080 -2.917 -3.007 1.00 . A A . 0 QUA C5 1 1
5 793 1 1 1 QUA C6 C -6.191 -3.214 -2.404 1.00 . A A . 0 QUA C6 1 1
5 794 1 1 1 QUA C7 C -6.334 -3.137 -0.880 1.00 . A A . 0 QUA C7 1 1
5 795 1 1 1 QUA C8 C -5.392 -2.053 -0.283 1.00 . A A . 0 QUA C8 1 1
5 796 1 1 1 QUA C9 C -4.021 -2.063 -0.951 1.00 . A A . 0 QUA C9 1 1
5 797 1 1 1 QUA H13 H -3.183 -2.582 -4.898 1.00 . A A . 0 QUA H13 1 1
5 798 1 1 1 QUA H141 H -2.243 -4.758 -5.380 1.00 . A A . 0 QUA H141 1 1
5 799 1 1 1 QUA H142 H -3.245 -4.855 -3.933 1.00 . A A . 0 QUA H142 1 1
5 800 1 1 1 QUA H143 H -1.487 -4.816 -3.788 1.00 . A A . 0 QUA H143 1 1
5 801 1 1 1 QUA H15 H -1.237 -2.237 -5.733 1.00 . A A . 0 QUA H15 1 1
5 802 1 1 1 QUA H16 H -5.371 -0.157 -0.820 1.00 . A A . 0 QUA H16 1 1
5 803 1 1 1 QUA HC3 H -0.528 -2.032 -2.469 1.00 . A A . 0 QUA HC3 1 1
5 804 1 1 1 QUA HC5 H -5.034 -2.987 -4.083 1.00 . A A . 0 QUA HC5 1 1
5 805 1 1 1 QUA HC6 H -7.039 -3.524 -2.994 1.00 . A A . 0 QUA HC6 1 1
5 806 1 1 1 QUA HC71 H -7.352 -2.892 -0.624 1.00 . A A . 0 QUA HC71 1 1
5 807 1 1 1 QUA HC8 H -5.275 -2.253 0.773 1.00 . A A . 0 QUA HC8 1 1
5 808 1 1 1 QUA N1 N -2.988 -1.639 -0.170 1.00 . A A . 0 QUA N1 1 1
5 809 1 1 1 QUA O12 O 0.578 -1.197 -0.414 1.00 . A A . 0 QUA O12 1 1
5 810 1 1 1 QUA O15 O -1.145 -2.402 -4.791 1.00 . A A . 0 QUA O15 1 1
5 811 1 1 1 QUA O16 O -6.002 -0.768 -0.436 1.00 . A A . 0 QUA O16 1 1
5 812 1 1 2 ILE C C -5.133 -4.909 1.924 1.00 . A A . 1 ILE C 1 1
5 813 1 1 2 ILE CA C -6.375 -4.677 1.085 1.00 . A A . 1 ILE CA 1 1
5 814 1 1 2 ILE CB C -7.353 -5.853 1.293 1.00 . A A . 1 ILE CB 1 1
5 815 1 1 2 ILE CD1 C -7.604 -8.366 0.914 1.00 . A A . 1 ILE CD1 1 1
5 816 1 1 2 ILE CG1 C -6.866 -7.096 0.539 1.00 . A A . 1 ILE CG1 1 1
5 817 1 1 2 ILE CG2 C -8.752 -5.458 0.842 1.00 . A A . 1 ILE CG2 1 1
5 818 1 1 2 ILE H H -5.075 -4.691 -0.483 1.00 . A A . 1 ILE H 1 1
5 819 1 1 2 ILE HA H -6.850 -3.777 1.430 1.00 . A A . 1 ILE HA 1 1
5 820 1 1 2 ILE HB H -7.393 -6.075 2.350 1.00 . A A . 1 ILE HB 1 1
5 821 1 1 2 ILE HD11 H -8.648 -8.267 0.655 1.00 . A A . 1 ILE HD11 1 1
5 822 1 1 2 ILE HD12 H -7.512 -8.535 1.977 1.00 . A A . 1 ILE HD12 1 1
5 823 1 1 2 ILE HD13 H -7.178 -9.201 0.378 1.00 . A A . 1 ILE HD13 1 1
5 824 1 1 2 ILE HG12 H -6.998 -6.940 -0.521 1.00 . A A . 1 ILE HG12 1 1
5 825 1 1 2 ILE HG13 H -5.818 -7.250 0.746 1.00 . A A . 1 ILE HG13 1 1
5 826 1 1 2 ILE HG21 H -9.070 -4.578 1.381 1.00 . A A . 1 ILE HG21 1 1
5 827 1 1 2 ILE HG22 H -9.439 -6.267 1.040 1.00 . A A . 1 ILE HG22 1 1
5 828 1 1 2 ILE HG23 H -8.742 -5.247 -0.217 1.00 . A A . 1 ILE HG23 1 1
5 829 1 1 2 ILE N N -6.028 -4.503 -0.356 1.00 . A A . 1 ILE N 1 1
5 830 1 1 2 ILE O O -5.176 -4.829 3.152 1.00 . A A . 1 ILE O 1 1
5 831 1 1 3 ALA C C -1.633 -5.623 0.939 1.00 . A A . 2 ALA C 1 1
5 832 1 1 3 ALA CA C -2.786 -5.534 1.931 1.00 . A A . 2 ALA CA 1 1
5 833 1 1 3 ALA CB C -2.960 -6.844 2.677 1.00 . A A . 2 ALA CB 1 1
5 834 1 1 3 ALA H H -4.040 -5.164 0.273 1.00 . A A . 2 ALA H 1 1
5 835 1 1 3 ALA HA H -2.573 -4.758 2.652 1.00 . A A . 2 ALA HA 1 1
5 836 1 1 3 ALA HB1 H -3.114 -7.642 1.968 1.00 . A A . 2 ALA HB1 1 1
5 837 1 1 3 ALA HB2 H -3.822 -6.769 3.327 1.00 . A A . 2 ALA HB2 1 1
5 838 1 1 3 ALA HB3 H -2.079 -7.045 3.267 1.00 . A A . 2 ALA HB3 1 1
5 839 1 1 3 ALA N N -4.024 -5.190 1.251 1.00 . A A . 2 ALA N 1 1
5 840 1 1 3 ALA O O -1.714 -6.346 -0.053 1.00 . A A . 2 ALA O 1 1
5 841 1 1 4 DHA C C 1.573 -3.757 0.950 1.00 . A A . 3 DHA C 1 1
5 842 1 1 4 DHA CA C 0.607 -4.663 0.359 1.00 . A A . 3 DHA CA 1 1
5 843 1 1 4 DHA CB C 0.801 -5.184 -0.844 1.00 . A A . 3 DHA CB 1 1
5 844 1 1 4 DHA H H -0.553 -4.446 2.103 1.00 . A A . 3 DHA H 1 1
5 845 1 1 4 DHA HB1 H 0.066 -5.841 -1.278 1.00 . A A . 3 DHA HB1 1 1
5 846 1 1 4 DHA HB2 H 1.695 -4.939 -1.398 1.00 . A A . 3 DHA HB2 1 1
5 847 1 1 4 DHA N N -0.561 -4.884 1.226 1.00 . A A . 3 DHA N 1 1
5 848 1 1 4 DHA O O 1.316 -3.306 2.064 1.00 . A A . 3 DHA O 1 1
5 849 1 1 5 ALA C C 3.951 -1.505 -0.454 1.00 . A A . 4 ALA C 1 1
5 850 1 1 5 ALA CA C 3.571 -2.391 0.724 1.00 . A A . 4 ALA CA 1 1
5 851 1 1 5 ALA CB C 4.806 -2.993 1.374 1.00 . A A . 4 ALA CB 1 1
5 852 1 1 5 ALA H H 2.886 -3.939 -0.540 1.00 . A A . 4 ALA H 1 1
5 853 1 1 5 ALA HA H 3.052 -1.794 1.462 1.00 . A A . 4 ALA HA 1 1
5 854 1 1 5 ALA HB1 H 5.367 -3.547 0.636 1.00 . A A . 4 ALA HB1 1 1
5 855 1 1 5 ALA HB2 H 4.503 -3.658 2.170 1.00 . A A . 4 ALA HB2 1 1
5 856 1 1 5 ALA HB3 H 5.421 -2.204 1.778 1.00 . A A . 4 ALA HB3 1 1
5 857 1 1 5 ALA N N 2.672 -3.446 0.279 1.00 . A A . 4 ALA N 1 1
5 858 1 1 5 ALA O O 4.562 -1.978 -1.411 1.00 . A A . 4 ALA O 1 1
5 859 1 1 6 SER C C 2.671 0.342 -2.571 1.00 . A A . 5 SER C 1 1
5 860 1 1 6 SER CA C 3.686 0.689 -1.588 1.00 . A A . 5 SER CA 1 1
5 861 1 1 6 SER CB C 5.126 0.684 -2.180 1.00 . A A . 5 SER CB 1 1
5 862 1 1 6 SER H H 3.206 0.119 0.466 1.00 . A A . 5 SER H 1 1
5 863 1 1 6 SER HB2 H 5.339 -0.275 -2.623 1.00 . A A . 5 SER HB2 1 1
5 864 1 1 6 SER HB3 H 5.208 1.453 -2.933 1.00 . A A . 5 SER HB3 1 1
5 865 1 1 6 SER N N 3.576 -0.222 -0.382 1.00 . A A . 5 SER N 1 1
5 866 1 1 7 . C C -0.599 0.673 -3.966 1.00 . A A . 6 BB9 C 1 1
5 867 1 1 7 . CA C 0.767 0.293 -3.670 1.00 . A A . 6 BB9 CA 1 1
5 868 1 1 7 . CB C 1.481 -0.682 -4.430 1.00 . A A . 6 BB9 CB 1 1
5 869 1 1 7 . HB H 1.096 -1.227 -5.280 1.00 . A A . 6 BB9 HB 1 1
5 870 1 1 7 . N N 1.474 0.827 -2.653 1.00 . A A . 6 BB9 N 1 1
5 871 1 1 7 . O O -1.263 0.227 -4.902 1.00 . A A . 6 BB9 O 1 1
5 872 1 1 7 . SG S 3.023 -0.843 -3.774 1.00 . A A . 6 BB9 SG 1 1
5 873 1 1 8 THR C C -2.499 3.563 -2.932 1.00 . A A . 7 THR C 1 1
5 874 1 1 8 THR CA C -2.449 2.059 -3.185 1.00 . A A . 7 THR CA 1 1
5 875 1 1 8 THR CB C -3.378 1.345 -2.180 1.00 . A A . 7 THR CB 1 1
5 876 1 1 8 THR CG2 C -2.914 1.562 -0.745 1.00 . A A . 7 THR CG2 1 1
5 877 1 1 8 THR H H -0.501 1.882 -2.375 1.00 . A A . 7 THR H 1 1
5 878 1 1 8 THR HA H -2.813 1.859 -4.182 1.00 . A A . 7 THR HA 1 1
5 879 1 1 8 THR HB H -3.358 0.285 -2.391 1.00 . A A . 7 THR HB 1 1
5 880 1 1 8 THR HG1 H -4.781 2.720 -2.000 1.00 . A A . 7 THR HG1 1 1
5 881 1 1 8 THR HG21 H -3.083 2.591 -0.462 1.00 . A A . 7 THR HG21 1 1
5 882 1 1 8 THR HG22 H -1.861 1.336 -0.668 1.00 . A A . 7 THR HG22 1 1
5 883 1 1 8 THR HG23 H -3.471 0.912 -0.085 1.00 . A A . 7 THR HG23 1 1
5 884 1 1 8 THR N N -1.082 1.559 -3.096 1.00 . A A . 7 THR N 1 1
5 885 1 1 8 THR O O -1.507 4.170 -2.529 1.00 . A A . 7 THR O 1 1
5 886 1 1 8 THR OG1 O -4.721 1.821 -2.328 1.00 . A A . 7 THR OG1 1 1
5 887 1 1 9 DBU C C -4.893 5.901 -1.894 1.00 . A A . 8 DBU C 1 1
5 888 1 1 9 DBU CA C -3.940 5.585 -2.984 1.00 . A A . 8 DBU CA 1 1
5 889 1 1 9 DBU CB C -3.404 6.560 -3.714 1.00 . A A . 8 DBU CB 1 1
5 890 1 1 9 DBU CG C -2.412 6.302 -4.860 1.00 . A A . 8 DBU CG 1 1
5 891 1 1 9 DBU HG1 H -2.141 7.241 -5.319 1.00 . A A . 8 DBU HG1 1 1
5 892 1 1 9 DBU HG2 H -2.872 5.660 -5.596 1.00 . A A . 8 DBU HG2 1 1
5 893 1 1 9 DBU HG3 H -1.526 5.824 -4.468 1.00 . A A . 8 DBU HG3 1 1
5 894 1 1 9 DBU N N -3.662 4.158 -3.173 1.00 . A A . 8 DBU N 1 1
5 895 1 1 10 . C C -6.262 4.897 1.242 1.00 . A A . 9 DCY C 1 1
5 896 1 1 10 . CA C -6.319 5.565 -0.118 1.00 . A A . 9 DCY CA 1 1
5 897 1 1 10 . CB C -6.000 7.051 0.012 1.00 . A A . 9 DCY CB 1 1
5 898 1 1 10 . HA H -7.323 5.472 -0.501 1.00 . A A . 9 DCY HA 1 1
5 899 1 1 10 . HB2 H -6.892 7.603 0.287 1.00 . A A . 9 DCY HB2 1 1
5 900 1 1 10 . HB3 H -5.214 7.212 0.730 1.00 . A A . 9 DCY HB3 1 1
5 901 1 1 10 . N N -5.391 4.988 -1.103 1.00 . A A . 9 DCY N 1 1
5 902 1 1 10 . O O -6.326 5.609 2.245 1.00 . A A . 9 DCY O 1 1
5 903 1 1 10 . SG S -5.420 7.527 -1.619 1.00 . A A . 9 DCY SG 1 1
5 904 1 1 11 . C C -4.936 3.000 3.355 1.00 . A A . 10 TS9 C 1 1
5 905 1 1 11 . CA C -6.241 2.859 2.570 1.00 . A A . 10 TS9 CA 1 1
5 906 1 1 11 . CB C -6.616 1.352 2.351 1.00 . A A . 10 TS9 CB 1 1
5 907 1 1 11 . CD1 C -8.512 -0.066 1.232 1.00 . A A . 10 TS9 CD1 1 1
5 908 1 1 11 . CG1 C -7.901 1.313 1.451 1.00 . A A . 10 TS9 CG1 1 1
5 909 1 1 11 . CG2 C -6.865 0.675 3.663 1.00 . A A . 10 TS9 CG2 1 1
5 910 1 1 11 . H H -5.996 3.066 0.471 1.00 . A A . 10 TS9 H 1 1
5 911 1 1 11 . HA H -7.035 3.328 3.135 1.00 . A A . 10 TS9 HA 1 1
5 912 1 1 11 . HD11 H -9.168 -0.037 0.375 1.00 . A A . 10 TS9 HD11 1 1
5 913 1 1 11 . HD12 H -9.077 -0.350 2.108 1.00 . A A . 10 TS9 HD12 1 1
5 914 1 1 11 . HD13 H -7.727 -0.786 1.062 1.00 . A A . 10 TS9 HD13 1 1
5 915 1 1 11 . HD2 H -9.389 1.624 2.709 1.00 . A A . 10 TS9 HD2 1 1
5 916 1 1 11 . HG1 H -7.672 1.735 0.483 1.00 . A A . 10 TS9 HG1 1 1
5 917 1 1 11 . HG21 H -5.977 0.729 4.274 1.00 . A A . 10 TS9 HG21 1 1
5 918 1 1 11 . HG22 H -7.119 -0.361 3.494 1.00 . A A . 10 TS9 HG22 1 1
5 919 1 1 11 . HG23 H -7.681 1.166 4.172 1.00 . A A . 10 TS9 HG23 1 1
5 920 1 1 11 . HG3 H -5.091 1.338 1.123 1.00 . A A . 10 TS9 HG3 1 1
5 921 1 1 11 . N N -6.148 3.571 1.298 1.00 . A A . 10 TS9 N 1 1
5 922 1 1 11 . OD2 O -8.867 2.151 2.099 1.00 . A A . 10 TS9 OD2 1 1
5 923 1 1 11 . OG3 O -5.554 0.704 1.675 1.00 . A A . 10 TS9 OG3 1 1
5 924 1 1 12 . C C -1.443 2.385 3.794 1.00 . A A . 11 BB9 C 1 1
5 925 1 1 12 . CA C -2.826 2.801 3.913 1.00 . A A . 11 BB9 CA 1 1
5 926 1 1 12 . CB C -3.281 3.572 5.025 1.00 . A A . 11 BB9 CB 1 1
5 927 1 1 12 . HB H -2.669 3.907 5.850 1.00 . A A . 11 BB9 HB 1 1
5 928 1 1 12 . N N -3.789 2.507 3.007 1.00 . A A . 11 BB9 N 1 1
5 929 1 1 12 . O O -0.567 2.665 4.614 1.00 . A A . 11 BB9 O 1 1
5 930 1 1 12 . SG S -4.924 3.873 4.836 1.00 . A A . 11 BB9 SG 1 1
5 931 1 1 13 THR C C 0.766 1.893 1.248 1.00 . A A . 12 THR C 1 1
5 932 1 1 13 THR CA C 0.151 1.160 2.427 1.00 . A A . 12 THR CA 1 1
5 933 1 1 13 THR CB C 0.179 -0.360 2.181 1.00 . A A . 12 THR CB 1 1
5 934 1 1 13 THR CG2 C -0.024 -1.120 3.473 1.00 . A A . 12 THR CG2 1 1
5 935 1 1 13 THR H H -1.925 1.445 2.089 1.00 . A A . 12 THR H 1 1
5 936 1 1 13 THR HA H 0.754 1.353 3.301 1.00 . A A . 12 THR HA 1 1
5 937 1 1 13 THR HB H 1.139 -0.636 1.768 1.00 . A A . 12 THR HB 1 1
5 938 1 1 13 THR HG21 H -0.738 -0.598 4.092 1.00 . A A . 12 THR HG21 1 1
5 939 1 1 13 THR HG22 H 0.922 -1.190 3.990 1.00 . A A . 12 THR HG22 1 1
5 940 1 1 13 THR HG23 H -0.390 -2.110 3.255 1.00 . A A . 12 THR HG23 1 1
5 941 1 1 13 THR N N -1.195 1.654 2.709 1.00 . A A . 12 THR N 1 1
5 942 1 1 13 THR OG1 O -0.910 -0.767 1.257 1.00 . A A . 12 THR OG1 1 1
5 943 1 1 14 . C C 3.490 2.154 -1.047 1.00 . A A . 13 BB9 C 1 1
5 944 1 1 14 . CA C 2.206 2.387 -0.312 1.00 . A A . 13 BB9 CA 1 1
5 945 1 1 14 . CB C 1.233 3.404 -0.580 1.00 . A A . 13 BB9 CB 1 1
5 946 1 1 14 . HB H 1.297 4.150 -1.358 1.00 . A A . 13 BB9 HB 1 1
5 947 1 1 14 . N N 1.893 1.580 0.713 1.00 . A A . 13 BB9 N 1 1
5 948 1 1 14 . SG S -0.028 3.237 0.527 1.00 . A A . 13 BB9 SG 1 1
5 949 1 1 15 . C C 6.666 2.437 0.883 1.00 . A A . 14 MH6 C 1 1
5 950 1 1 15 . CA C 5.690 1.982 -0.133 1.00 . A A . 14 MH6 CA 1 1
5 951 1 1 15 . CB C 6.150 0.957 -1.083 1.00 . A A . 14 MH6 CB 1 1
5 952 1 1 15 . HB2 H 6.334 0.039 -0.549 1.00 . A A . 14 MH6 HB2 1 1
5 953 1 1 15 . HB3 H 7.069 1.283 -1.549 1.00 . A A . 14 MH6 HB3 1 1
5 954 1 1 15 . N N 4.531 2.537 -0.077 1.00 . A A . 14 MH6 N 1 1
5 955 1 1 16 . C C 9.918 2.215 2.318 1.00 . A A . 15 BB9 C 1 1
5 956 1 1 16 . CA C 8.549 2.555 1.988 1.00 . A A . 15 BB9 CA 1 1
5 957 1 1 16 . CB C 7.803 3.541 2.710 1.00 . A A . 15 BB9 CB 1 1
5 958 1 1 16 . HB H 8.166 4.120 3.547 1.00 . A A . 15 BB9 HB 1 1
5 959 1 1 16 . N N 7.865 1.971 0.979 1.00 . A A . 15 BB9 N 1 1
5 960 1 1 16 . O O 10.567 2.743 3.221 1.00 . A A . 15 BB9 O 1 1
5 961 1 1 16 . SG S 6.262 3.648 2.034 1.00 . A A . 15 BB9 SG 1 1
5 962 1 1 17 DHA C C 11.918 -0.461 0.681 1.00 . A A . 16 DHA C 1 1
5 963 1 1 17 DHA CA C 11.746 0.653 1.602 1.00 . A A . 16 DHA CA 1 1
5 964 1 1 17 DHA CB C 12.732 1.045 2.396 1.00 . A A . 16 DHA CB 1 1
5 965 1 1 17 DHA H H 9.790 0.897 0.852 1.00 . A A . 16 DHA H 1 1
5 966 1 1 17 DHA HB1 H 12.589 1.872 3.073 1.00 . A A . 16 DHA HB1 1 1
5 967 1 1 17 DHA HB2 H 13.684 0.536 2.365 1.00 . A A . 16 DHA HB2 1 1
5 968 1 1 17 DHA N N 10.399 1.249 1.535 1.00 . A A . 16 DHA N 1 1
5 969 1 1 17 DHA O O 10.950 -0.758 -0.018 1.00 . A A . 16 DHA O 1 1
5 970 1 1 18 DHA C C 14.746 -2.788 0.025 1.00 . A A . 17 DHA C 1 1
5 971 1 1 18 DHA CA C 13.420 -2.251 -0.230 1.00 . A A . 17 DHA CA 1 1
5 972 1 1 18 DHA CB C 12.635 -2.779 -1.158 1.00 . A A . 17 DHA CB 1 1
5 973 1 1 18 DHA H H 13.785 -0.788 1.246 1.00 . A A . 17 DHA H 1 1
5 974 1 1 18 DHA HB1 H 11.653 -2.372 -1.335 1.00 . A A . 17 DHA HB1 1 1
5 975 1 1 18 DHA HB2 H 12.979 -3.621 -1.738 1.00 . A A . 17 DHA HB2 1 1
5 976 1 1 18 DHA N N 13.086 -1.106 0.637 1.00 . A A . 17 DHA N 1 1
5 977 1 1 18 DHA O O 15.418 -2.247 0.902 1.00 . A A . 17 DHA O 1 1
5 978 1 1 19 NH2 HN1 H 16.079 -4.182 -0.509 1.00 . A A . 18 NH2 HN1 1 1
5 979 1 1 19 NH2 HN2 H 14.607 -4.216 -1.371 1.00 . A A . 18 NH2 HN2 1 1
5 980 1 1 19 NH2 N N 15.184 -3.824 -0.684 1.00 . A A . 18 NH2 N 1 1
6 981 1 1 1 QUA C10 C -3.877 -2.495 -2.233 1.00 . A A . 0 QUA C10 1 1
6 982 1 1 1 QUA C11 C -0.559 -1.195 0.068 1.00 . A A . 0 QUA C11 1 1
6 983 1 1 1 QUA C13 C -2.373 -2.881 -4.266 1.00 . A A . 0 QUA C13 1 1
6 984 1 1 1 QUA C14 C -2.330 -4.400 -4.370 1.00 . A A . 0 QUA C14 1 1
6 985 1 1 1 QUA C2 C -1.747 -1.652 -0.721 1.00 . A A . 0 QUA C2 1 1
6 986 1 1 1 QUA C3 C -1.522 -2.031 -2.038 1.00 . A A . 0 QUA C3 1 1
6 987 1 1 1 QUA C4 C -2.599 -2.461 -2.813 1.00 . A A . 0 QUA C4 1 1
6 988 1 1 1 QUA C5 C -5.070 -2.929 -2.976 1.00 . A A . 0 QUA C5 1 1
6 989 1 1 1 QUA C6 C -6.175 -3.243 -2.373 1.00 . A A . 0 QUA C6 1 1
6 990 1 1 1 QUA C7 C -6.317 -3.188 -0.847 1.00 . A A . 0 QUA C7 1 1
6 991 1 1 1 QUA C8 C -5.372 -2.118 -0.231 1.00 . A A . 0 QUA C8 1 1
6 992 1 1 1 QUA C9 C -4.008 -2.099 -0.911 1.00 . A A . 0 QUA C9 1 1
6 993 1 1 1 QUA H13 H -3.185 -2.523 -4.876 1.00 . A A . 0 QUA H13 1 1
6 994 1 1 1 QUA H141 H -3.268 -4.811 -4.032 1.00 . A A . 0 QUA H141 1 1
6 995 1 1 1 QUA H142 H -1.527 -4.780 -3.757 1.00 . A A . 0 QUA H142 1 1
6 996 1 1 1 QUA H143 H -2.163 -4.684 -5.399 1.00 . A A . 0 QUA H143 1 1
6 997 1 1 1 QUA H15 H -0.419 -2.919 -4.537 1.00 . A A . 0 QUA H15 1 1
6 998 1 1 1 QUA H16 H -6.339 -0.715 -1.225 1.00 . A A . 0 QUA H16 1 1
6 999 1 1 1 QUA HC3 H -0.526 -1.994 -2.455 1.00 . A A . 0 QUA HC3 1 1
6 1000 1 1 1 QUA HC5 H -5.029 -2.986 -4.052 1.00 . A A . 0 QUA HC5 1 1
6 1001 1 1 1 QUA HC6 H -7.023 -3.554 -2.965 1.00 . A A . 0 QUA HC6 1 1
6 1002 1 1 1 QUA HC71 H -7.336 -2.946 -0.587 1.00 . A A . 0 QUA HC71 1 1
6 1003 1 1 1 QUA HC8 H -5.245 -2.348 0.818 1.00 . A A . 0 QUA HC8 1 1
6 1004 1 1 1 QUA N1 N -2.973 -1.675 -0.133 1.00 . A A . 0 QUA N1 1 1
6 1005 1 1 1 QUA O12 O 0.584 -1.181 -0.391 1.00 . A A . 0 QUA O12 1 1
6 1006 1 1 1 QUA O15 O -1.147 -2.340 -4.775 1.00 . A A . 0 QUA O15 1 1
6 1007 1 1 1 QUA O16 O -5.993 -0.831 -0.337 1.00 . A A . 0 QUA O16 1 1
6 1008 1 1 2 ILE C C -5.152 -5.070 1.924 1.00 . A A . 1 ILE C 1 1
6 1009 1 1 2 ILE CA C -6.379 -4.770 1.084 1.00 . A A . 1 ILE CA 1 1
6 1010 1 1 2 ILE CB C -7.400 -5.916 1.245 1.00 . A A . 1 ILE CB 1 1
6 1011 1 1 2 ILE CD1 C -7.839 -8.359 0.634 1.00 . A A . 1 ILE CD1 1 1
6 1012 1 1 2 ILE CG1 C -6.962 -7.141 0.431 1.00 . A A . 1 ILE CG1 1 1
6 1013 1 1 2 ILE CG2 C -8.785 -5.447 0.817 1.00 . A A . 1 ILE CG2 1 1
6 1014 1 1 2 ILE H H -5.058 -4.745 -0.467 1.00 . A A . 1 ILE H 1 1
6 1015 1 1 2 ILE HA H -6.825 -3.865 1.453 1.00 . A A . 1 ILE HA 1 1
6 1016 1 1 2 ILE HB H -7.446 -6.183 2.290 1.00 . A A . 1 ILE HB 1 1
6 1017 1 1 2 ILE HD11 H -7.408 -9.203 0.115 1.00 . A A . 1 ILE HD11 1 1
6 1018 1 1 2 ILE HD12 H -8.826 -8.163 0.241 1.00 . A A . 1 ILE HD12 1 1
6 1019 1 1 2 ILE HD13 H -7.909 -8.582 1.688 1.00 . A A . 1 ILE HD13 1 1
6 1020 1 1 2 ILE HG12 H -6.982 -6.892 -0.618 1.00 . A A . 1 ILE HG12 1 1
6 1021 1 1 2 ILE HG13 H -5.953 -7.409 0.713 1.00 . A A . 1 ILE HG13 1 1
6 1022 1 1 2 ILE HG21 H -9.033 -4.535 1.339 1.00 . A A . 1 ILE HG21 1 1
6 1023 1 1 2 ILE HG22 H -9.514 -6.207 1.057 1.00 . A A . 1 ILE HG22 1 1
6 1024 1 1 2 ILE HG23 H -8.790 -5.265 -0.247 1.00 . A A . 1 ILE HG23 1 1
6 1025 1 1 2 ILE N N -6.013 -4.563 -0.348 1.00 . A A . 1 ILE N 1 1
6 1026 1 1 2 ILE O O -5.215 -5.078 3.154 1.00 . A A . 1 ILE O 1 1
6 1027 1 1 3 ALA C C -1.640 -5.723 0.933 1.00 . A A . 2 ALA C 1 1
6 1028 1 1 3 ALA CA C -2.797 -5.670 1.923 1.00 . A A . 2 ALA CA 1 1
6 1029 1 1 3 ALA CB C -2.971 -7.006 2.623 1.00 . A A . 2 ALA CB 1 1
6 1030 1 1 3 ALA H H -4.039 -5.231 0.274 1.00 . A A . 2 ALA H 1 1
6 1031 1 1 3 ALA HA H -2.587 -4.920 2.672 1.00 . A A . 2 ALA HA 1 1
6 1032 1 1 3 ALA HB1 H -3.829 -6.952 3.278 1.00 . A A . 2 ALA HB1 1 1
6 1033 1 1 3 ALA HB2 H -2.087 -7.230 3.199 1.00 . A A . 2 ALA HB2 1 1
6 1034 1 1 3 ALA HB3 H -3.130 -7.778 1.887 1.00 . A A . 2 ALA HB3 1 1
6 1035 1 1 3 ALA N N -4.033 -5.304 1.250 1.00 . A A . 2 ALA N 1 1
6 1036 1 1 3 ALA O O -1.681 -6.476 -0.039 1.00 . A A . 2 ALA O 1 1
6 1037 1 1 4 DHA C C 1.523 -3.774 0.925 1.00 . A A . 3 DHA C 1 1
6 1038 1 1 4 DHA CA C 0.545 -4.662 0.323 1.00 . A A . 3 DHA CA 1 1
6 1039 1 1 4 DHA CB C 0.720 -5.141 -0.900 1.00 . A A . 3 DHA CB 1 1
6 1040 1 1 4 DHA H H -0.619 -4.468 2.069 1.00 . A A . 3 DHA H 1 1
6 1041 1 1 4 DHA HB1 H -0.022 -5.785 -1.344 1.00 . A A . 3 DHA HB1 1 1
6 1042 1 1 4 DHA HB2 H 1.602 -4.874 -1.462 1.00 . A A . 3 DHA HB2 1 1
6 1043 1 1 4 DHA N N -0.608 -4.921 1.200 1.00 . A A . 3 DHA N 1 1
6 1044 1 1 4 DHA O O 1.288 -3.361 2.059 1.00 . A A . 3 DHA O 1 1
6 1045 1 1 5 ALA C C 3.925 -1.512 -0.463 1.00 . A A . 4 ALA C 1 1
6 1046 1 1 5 ALA CA C 3.523 -2.406 0.702 1.00 . A A . 4 ALA CA 1 1
6 1047 1 1 5 ALA CB C 4.746 -3.036 1.350 1.00 . A A . 4 ALA CB 1 1
6 1048 1 1 5 ALA H H 2.801 -3.903 -0.602 1.00 . A A . 4 ALA H 1 1
6 1049 1 1 5 ALA HA H 3.012 -1.810 1.445 1.00 . A A . 4 ALA HA 1 1
6 1050 1 1 5 ALA HB1 H 5.286 -3.613 0.615 1.00 . A A . 4 ALA HB1 1 1
6 1051 1 1 5 ALA HB2 H 4.431 -3.682 2.156 1.00 . A A . 4 ALA HB2 1 1
6 1052 1 1 5 ALA HB3 H 5.386 -2.258 1.741 1.00 . A A . 4 ALA HB3 1 1
6 1053 1 1 5 ALA N N 2.607 -3.440 0.240 1.00 . A A . 4 ALA N 1 1
6 1054 1 1 5 ALA O O 4.543 -1.980 -1.417 1.00 . A A . 4 ALA O 1 1
6 1055 1 1 6 SER C C 2.672 0.348 -2.579 1.00 . A A . 5 SER C 1 1
6 1056 1 1 6 SER CA C 3.677 0.691 -1.581 1.00 . A A . 5 SER CA 1 1
6 1057 1 1 6 SER CB C 5.121 0.693 -2.164 1.00 . A A . 5 SER CB 1 1
6 1058 1 1 6 SER H H 3.189 0.109 0.468 1.00 . A A . 5 SER H 1 1
6 1059 1 1 6 SER HB2 H 5.342 -0.266 -2.603 1.00 . A A . 5 SER HB2 1 1
6 1060 1 1 6 SER HB3 H 5.202 1.459 -2.922 1.00 . A A . 5 SER HB3 1 1
6 1061 1 1 6 SER N N 3.557 -0.228 -0.382 1.00 . A A . 5 SER N 1 1
6 1062 1 1 7 . C C -0.586 0.679 -4.004 1.00 . A A . 6 BB9 C 1 1
6 1063 1 1 7 . CA C 0.780 0.303 -3.699 1.00 . A A . 6 BB9 CA 1 1
6 1064 1 1 7 . CB C 1.508 -0.656 -4.465 1.00 . A A . 6 BB9 CB 1 1
6 1065 1 1 7 . HB H 1.136 -1.191 -5.326 1.00 . A A . 6 BB9 HB 1 1
6 1066 1 1 7 . N N 1.473 0.827 -2.667 1.00 . A A . 6 BB9 N 1 1
6 1067 1 1 7 . O O -1.234 0.251 -4.959 1.00 . A A . 6 BB9 O 1 1
6 1068 1 1 7 . SG S 3.045 -0.816 -3.795 1.00 . A A . 6 BB9 SG 1 1
6 1069 1 1 8 THR C C -2.494 3.545 -2.963 1.00 . A A . 7 THR C 1 1
6 1070 1 1 8 THR CA C -2.451 2.041 -3.217 1.00 . A A . 7 THR CA 1 1
6 1071 1 1 8 THR CB C -3.393 1.330 -2.222 1.00 . A A . 7 THR CB 1 1
6 1072 1 1 8 THR CG2 C -2.937 1.534 -0.782 1.00 . A A . 7 THR CG2 1 1
6 1073 1 1 8 THR H H -0.522 1.833 -2.372 1.00 . A A . 7 THR H 1 1
6 1074 1 1 8 THR HA H -2.808 1.845 -4.218 1.00 . A A . 7 THR HA 1 1
6 1075 1 1 8 THR HB H -3.384 0.272 -2.437 1.00 . A A . 7 THR HB 1 1
6 1076 1 1 8 THR HG1 H -4.776 2.726 -2.057 1.00 . A A . 7 THR HG1 1 1
6 1077 1 1 8 THR HG21 H -3.119 2.558 -0.487 1.00 . A A . 7 THR HG21 1 1
6 1078 1 1 8 THR HG22 H -1.881 1.320 -0.704 1.00 . A A . 7 THR HG22 1 1
6 1079 1 1 8 THR HG23 H -3.487 0.870 -0.132 1.00 . A A . 7 THR HG23 1 1
6 1080 1 1 8 THR N N -1.087 1.535 -3.116 1.00 . A A . 7 THR N 1 1
6 1081 1 1 8 THR O O -1.499 4.144 -2.556 1.00 . A A . 7 THR O 1 1
6 1082 1 1 8 THR OG1 O -4.730 1.821 -2.374 1.00 . A A . 7 THR OG1 1 1
6 1083 1 1 9 DBU C C -4.835 5.928 -1.926 1.00 . A A . 8 DBU C 1 1
6 1084 1 1 9 DBU CA C -3.911 5.581 -3.033 1.00 . A A . 8 DBU CA 1 1
6 1085 1 1 9 DBU CB C -3.380 6.537 -3.791 1.00 . A A . 8 DBU CB 1 1
6 1086 1 1 9 DBU CG C -2.419 6.248 -4.955 1.00 . A A . 8 DBU CG 1 1
6 1087 1 1 9 DBU HG1 H -2.125 7.177 -5.419 1.00 . A A . 8 DBU HG1 1 1
6 1088 1 1 9 DBU HG2 H -2.913 5.622 -5.683 1.00 . A A . 8 DBU HG2 1 1
6 1089 1 1 9 DBU HG3 H -1.542 5.739 -4.579 1.00 . A A . 8 DBU HG3 1 1
6 1090 1 1 9 DBU N N -3.652 4.149 -3.206 1.00 . A A . 8 DBU N 1 1
6 1091 1 1 10 . C C -6.177 4.974 1.241 1.00 . A A . 9 DCY C 1 1
6 1092 1 1 10 . CA C -6.232 5.643 -0.119 1.00 . A A . 9 DCY CA 1 1
6 1093 1 1 10 . CB C -5.860 7.120 0.002 1.00 . A A . 9 DCY CB 1 1
6 1094 1 1 10 . HA H -7.245 5.585 -0.485 1.00 . A A . 9 DCY HA 1 1
6 1095 1 1 10 . HB2 H -6.727 7.702 0.297 1.00 . A A . 9 DCY HB2 1 1
6 1096 1 1 10 . HB3 H -5.051 7.254 0.698 1.00 . A A . 9 DCY HB3 1 1
6 1097 1 1 10 . N N -5.342 5.034 -1.119 1.00 . A A . 9 DCY N 1 1
6 1098 1 1 10 . O O -6.200 5.686 2.245 1.00 . A A . 9 DCY O 1 1
6 1099 1 1 10 . SG S -5.307 7.571 -1.647 1.00 . A A . 9 DCY SG 1 1
6 1100 1 1 11 . C C -4.935 3.027 3.361 1.00 . A A . 10 TS9 C 1 1
6 1101 1 1 11 . CA C -6.235 2.927 2.559 1.00 . A A . 10 TS9 CA 1 1
6 1102 1 1 11 . CB C -6.649 1.434 2.324 1.00 . A A . 10 TS9 CB 1 1
6 1103 1 1 11 . CD1 C -8.550 0.091 1.123 1.00 . A A . 10 TS9 CD1 1 1
6 1104 1 1 11 . CG1 C -7.859 1.434 1.322 1.00 . A A . 10 TS9 CG1 1 1
6 1105 1 1 11 . CG2 C -7.030 0.782 3.618 1.00 . A A . 10 TS9 CG2 1 1
6 1106 1 1 11 . H H -5.971 3.138 0.465 1.00 . A A . 10 TS9 H 1 1
6 1107 1 1 11 . HA H -7.021 3.414 3.119 1.00 . A A . 10 TS9 HA 1 1
6 1108 1 1 11 . HD11 H -9.213 -0.098 1.954 1.00 . A A . 10 TS9 HD11 1 1
6 1109 1 1 11 . HD12 H -7.809 -0.692 1.072 1.00 . A A . 10 TS9 HD12 1 1
6 1110 1 1 11 . HD13 H -9.120 0.109 0.206 1.00 . A A . 10 TS9 HD13 1 1
6 1111 1 1 11 . HD2 H -9.045 3.003 1.156 1.00 . A A . 10 TS9 HD2 1 1
6 1112 1 1 11 . HG1 H -7.521 1.781 0.357 1.00 . A A . 10 TS9 HG1 1 1
6 1113 1 1 11 . HG21 H -7.906 1.268 4.021 1.00 . A A . 10 TS9 HG21 1 1
6 1114 1 1 11 . HG22 H -6.215 0.871 4.321 1.00 . A A . 10 TS9 HG22 1 1
6 1115 1 1 11 . HG23 H -7.244 -0.262 3.449 1.00 . A A . 10 TS9 HG23 1 1
6 1116 1 1 11 . HG3 H -5.452 1.023 0.830 1.00 . A A . 10 TS9 HG3 1 1
6 1117 1 1 11 . N N -6.109 3.645 1.293 1.00 . A A . 10 TS9 N 1 1
6 1118 1 1 11 . OD2 O -8.809 2.373 1.841 1.00 . A A . 10 TS9 OD2 1 1
6 1119 1 1 11 . OG3 O -5.564 0.737 1.741 1.00 . A A . 10 TS9 OG3 1 1
6 1120 1 1 12 . C C -1.456 2.336 3.837 1.00 . A A . 11 BB9 C 1 1
6 1121 1 1 12 . CA C -2.834 2.777 3.943 1.00 . A A . 11 BB9 CA 1 1
6 1122 1 1 12 . CB C -3.290 3.539 5.062 1.00 . A A . 11 BB9 CB 1 1
6 1123 1 1 12 . HB H -2.684 3.847 5.900 1.00 . A A . 11 BB9 HB 1 1
6 1124 1 1 12 . N N -3.792 2.516 3.018 1.00 . A A . 11 BB9 N 1 1
6 1125 1 1 12 . O O -0.589 2.585 4.676 1.00 . A A . 11 BB9 O 1 1
6 1126 1 1 12 . SG S -4.924 3.874 4.856 1.00 . A A . 11 BB9 SG 1 1
6 1127 1 1 13 THR C C 0.755 1.871 1.273 1.00 . A A . 12 THR C 1 1
6 1128 1 1 13 THR CA C 0.149 1.138 2.457 1.00 . A A . 12 THR CA 1 1
6 1129 1 1 13 THR CB C 0.188 -0.383 2.215 1.00 . A A . 12 THR CB 1 1
6 1130 1 1 13 THR CG2 C -0.004 -1.142 3.510 1.00 . A A . 12 THR CG2 1 1
6 1131 1 1 13 THR H H -1.928 1.424 2.114 1.00 . A A . 12 THR H 1 1
6 1132 1 1 13 THR HA H 0.753 1.338 3.329 1.00 . A A . 12 THR HA 1 1
6 1133 1 1 13 THR HB H 1.149 -0.652 1.800 1.00 . A A . 12 THR HB 1 1
6 1134 1 1 13 THR HG21 H 0.945 -1.205 4.022 1.00 . A A . 12 THR HG21 1 1
6 1135 1 1 13 THR HG22 H -0.365 -2.136 3.294 1.00 . A A . 12 THR HG22 1 1
6 1136 1 1 13 THR HG23 H -0.716 -0.622 4.131 1.00 . A A . 12 THR HG23 1 1
6 1137 1 1 13 THR N N -1.201 1.624 2.740 1.00 . A A . 12 THR N 1 1
6 1138 1 1 13 THR OG1 O -0.899 -0.800 1.295 1.00 . A A . 12 THR OG1 1 1
6 1139 1 1 14 . C C 3.471 2.152 -1.031 1.00 . A A . 13 BB9 C 1 1
6 1140 1 1 14 . CA C 2.186 2.372 -0.293 1.00 . A A . 13 BB9 CA 1 1
6 1141 1 1 14 . CB C 1.203 3.377 -0.563 1.00 . A A . 13 BB9 CB 1 1
6 1142 1 1 14 . HB H 1.257 4.119 -1.345 1.00 . A A . 13 BB9 HB 1 1
6 1143 1 1 14 . N N 1.884 1.566 0.737 1.00 . A A . 13 BB9 N 1 1
6 1144 1 1 14 . SG S -0.054 3.203 0.547 1.00 . A A . 13 BB9 SG 1 1
6 1145 1 1 15 . C C 6.643 2.455 0.899 1.00 . A A . 14 MH6 C 1 1
6 1146 1 1 15 . CA C 5.672 1.996 -0.117 1.00 . A A . 14 MH6 CA 1 1
6 1147 1 1 15 . CB C 6.141 0.977 -1.068 1.00 . A A . 14 MH6 CB 1 1
6 1148 1 1 15 . HB2 H 6.335 0.060 -0.535 1.00 . A A . 14 MH6 HB2 1 1
6 1149 1 1 15 . HB3 H 7.058 1.314 -1.534 1.00 . A A . 14 MH6 HB3 1 1
6 1150 1 1 15 . N N 4.508 2.539 -0.060 1.00 . A A . 14 MH6 N 1 1
6 1151 1 1 16 . C C 9.920 2.309 2.280 1.00 . A A . 15 BB9 C 1 1
6 1152 1 1 16 . CA C 8.535 2.609 1.982 1.00 . A A . 15 BB9 CA 1 1
6 1153 1 1 16 . CB C 7.766 3.548 2.740 1.00 . A A . 15 BB9 CB 1 1
6 1154 1 1 16 . HB H 8.121 4.115 3.588 1.00 . A A . 15 BB9 HB 1 1
6 1155 1 1 16 . N N 7.858 2.030 0.966 1.00 . A A . 15 BB9 N 1 1
6 1156 1 1 16 . O O 10.557 2.814 3.204 1.00 . A A . 15 BB9 O 1 1
6 1157 1 1 16 . SG S 6.213 3.621 2.088 1.00 . A A . 15 BB9 SG 1 1
6 1158 1 1 17 DHA C C 12.053 -0.070 0.376 1.00 . A A . 16 DHA C 1 1
6 1159 1 1 17 DHA CA C 11.817 0.900 1.433 1.00 . A A . 16 DHA CA 1 1
6 1160 1 1 17 DHA CB C 12.777 1.245 2.279 1.00 . A A . 16 DHA CB 1 1
6 1161 1 1 17 DHA H H 9.833 1.077 0.739 1.00 . A A . 16 DHA H 1 1
6 1162 1 1 17 DHA HB1 H 12.583 1.966 3.057 1.00 . A A . 16 DHA HB1 1 1
6 1163 1 1 17 DHA HB2 H 13.757 0.802 2.191 1.00 . A A . 16 DHA HB2 1 1
6 1164 1 1 17 DHA N N 10.437 1.419 1.431 1.00 . A A . 16 DHA N 1 1
6 1165 1 1 17 DHA O O 11.104 -0.329 -0.362 1.00 . A A . 16 DHA O 1 1
6 1166 1 1 18 DHA C C 15.040 -2.065 -0.607 1.00 . A A . 17 DHA C 1 1
6 1167 1 1 18 DHA CA C 13.665 -1.619 -0.764 1.00 . A A . 17 DHA CA 1 1
6 1168 1 1 18 DHA CB C 12.900 -2.090 -1.740 1.00 . A A . 17 DHA CB 1 1
6 1169 1 1 18 DHA H H 13.940 -0.353 0.901 1.00 . A A . 17 DHA H 1 1
6 1170 1 1 18 DHA HB1 H 11.881 -1.750 -1.844 1.00 . A A . 17 DHA HB1 1 1
6 1171 1 1 18 DHA HB2 H 13.297 -2.817 -2.433 1.00 . A A . 17 DHA HB2 1 1
6 1172 1 1 18 DHA N N 13.261 -0.629 0.251 1.00 . A A . 17 DHA N 1 1
6 1173 1 1 18 DHA O O 15.689 -1.585 0.321 1.00 . A A . 17 DHA O 1 1
6 1174 1 1 19 NH2 HN1 H 16.470 -3.255 -1.343 1.00 . A A . 18 NH2 HN1 1 1
6 1175 1 1 19 NH2 HN2 H 14.981 -3.307 -2.176 1.00 . A A . 18 NH2 HN2 1 1
6 1176 1 1 19 NH2 N N 15.543 -2.958 -1.454 1.00 . A A . 18 NH2 N 1 1
7 1177 1 1 1 QUA C10 C -3.826 -2.496 -2.238 1.00 . A A . 0 QUA C10 1 1
7 1178 1 1 1 QUA C11 C -0.536 -1.162 0.084 1.00 . A A . 0 QUA C11 1 1
7 1179 1 1 1 QUA C13 C -2.286 -2.966 -4.222 1.00 . A A . 0 QUA C13 1 1
7 1180 1 1 1 QUA C14 C -2.198 -4.484 -4.264 1.00 . A A . 0 QUA C14 1 1
7 1181 1 1 1 QUA C2 C -1.716 -1.629 -0.711 1.00 . A A . 0 QUA C2 1 1
7 1182 1 1 1 QUA C3 C -1.471 -2.053 -2.009 1.00 . A A . 0 QUA C3 1 1
7 1183 1 1 1 QUA C4 C -2.537 -2.495 -2.792 1.00 . A A . 0 QUA C4 1 1
7 1184 1 1 1 QUA C5 C -5.010 -2.941 -2.989 1.00 . A A . 0 QUA C5 1 1
7 1185 1 1 1 QUA C6 C -6.129 -3.226 -2.397 1.00 . A A . 0 QUA C6 1 1
7 1186 1 1 1 QUA C7 C -6.295 -3.126 -0.877 1.00 . A A . 0 QUA C7 1 1
7 1187 1 1 1 QUA C8 C -5.356 -2.038 -0.281 1.00 . A A . 0 QUA C8 1 1
7 1188 1 1 1 QUA C9 C -3.977 -2.056 -0.932 1.00 . A A . 0 QUA C9 1 1
7 1189 1 1 1 QUA H13 H -3.102 -2.656 -4.855 1.00 . A A . 0 QUA H13 1 1
7 1190 1 1 1 QUA H141 H -3.136 -4.909 -3.935 1.00 . A A . 0 QUA H141 1 1
7 1191 1 1 1 QUA H142 H -1.403 -4.818 -3.613 1.00 . A A . 0 QUA H142 1 1
7 1192 1 1 1 QUA H143 H -1.994 -4.806 -5.274 1.00 . A A . 0 QUA H143 1 1
7 1193 1 1 1 QUA H15 H -0.521 -3.115 -5.094 1.00 . A A . 0 QUA H15 1 1
7 1194 1 1 1 QUA H16 H -5.309 -0.067 -0.310 1.00 . A A . 0 QUA H16 1 1
7 1195 1 1 1 QUA HC3 H -0.468 -2.040 -2.409 1.00 . A A . 0 QUA HC3 1 1
7 1196 1 1 1 QUA HC5 H -4.951 -3.030 -4.063 1.00 . A A . 0 QUA HC5 1 1
7 1197 1 1 1 QUA HC6 H -6.969 -3.547 -2.995 1.00 . A A . 0 QUA HC6 1 1
7 1198 1 1 1 QUA HC71 H -7.315 -2.872 -0.641 1.00 . A A . 0 QUA HC71 1 1
7 1199 1 1 1 QUA HC8 H -5.254 -2.227 0.778 1.00 . A A . 0 QUA HC8 1 1
7 1200 1 1 1 QUA N1 N -2.954 -1.619 -0.146 1.00 . A A . 0 QUA N1 1 1
7 1201 1 1 1 QUA O12 O 0.608 -1.140 -0.368 1.00 . A A . 0 QUA O12 1 1
7 1202 1 1 1 QUA O15 O -1.070 -2.410 -4.741 1.00 . A A . 0 QUA O15 1 1
7 1203 1 1 1 QUA O16 O -5.964 -0.752 -0.453 1.00 . A A . 0 QUA O16 1 1
7 1204 1 1 2 ILE C C -5.123 -4.879 1.957 1.00 . A A . 1 ILE C 1 1
7 1205 1 1 2 ILE CA C -6.357 -4.630 1.113 1.00 . A A . 1 ILE CA 1 1
7 1206 1 1 2 ILE CB C -7.363 -5.779 1.333 1.00 . A A . 1 ILE CB 1 1
7 1207 1 1 2 ILE CD1 C -7.717 -8.274 0.918 1.00 . A A . 1 ILE CD1 1 1
7 1208 1 1 2 ILE CG1 C -6.921 -7.032 0.570 1.00 . A A . 1 ILE CG1 1 1
7 1209 1 1 2 ILE CG2 C -8.757 -5.342 0.901 1.00 . A A . 1 ILE CG2 1 1
7 1210 1 1 2 ILE H H -5.052 -4.684 -0.452 1.00 . A A . 1 ILE H 1 1
7 1211 1 1 2 ILE HA H -6.811 -3.715 1.444 1.00 . A A . 1 ILE HA 1 1
7 1212 1 1 2 ILE HB H -7.396 -6.002 2.390 1.00 . A A . 1 ILE HB 1 1
7 1213 1 1 2 ILE HD11 H -7.655 -8.454 1.981 1.00 . A A . 1 ILE HD11 1 1
7 1214 1 1 2 ILE HD12 H -7.313 -9.121 0.384 1.00 . A A . 1 ILE HD12 1 1
7 1215 1 1 2 ILE HD13 H -8.750 -8.130 0.637 1.00 . A A . 1 ILE HD13 1 1
7 1216 1 1 2 ILE HG12 H -7.032 -6.856 -0.490 1.00 . A A . 1 ILE HG12 1 1
7 1217 1 1 2 ILE HG13 H -5.883 -7.232 0.789 1.00 . A A . 1 ILE HG13 1 1
7 1218 1 1 2 ILE HG21 H -9.471 -6.113 1.152 1.00 . A A . 1 ILE HG21 1 1
7 1219 1 1 2 ILE HG22 H -8.767 -5.176 -0.166 1.00 . A A . 1 ILE HG22 1 1
7 1220 1 1 2 ILE HG23 H -9.022 -4.428 1.411 1.00 . A A . 1 ILE HG23 1 1
7 1221 1 1 2 ILE N N -6.003 -4.484 -0.330 1.00 . A A . 1 ILE N 1 1
7 1222 1 1 2 ILE O O -5.171 -4.799 3.185 1.00 . A A . 1 ILE O 1 1
7 1223 1 1 3 ALA C C -1.624 -5.625 0.984 1.00 . A A . 2 ALA C 1 1
7 1224 1 1 3 ALA CA C -2.779 -5.516 1.974 1.00 . A A . 2 ALA CA 1 1
7 1225 1 1 3 ALA CB C -2.963 -6.816 2.734 1.00 . A A . 2 ALA CB 1 1
7 1226 1 1 3 ALA H H -4.026 -5.149 0.310 1.00 . A A . 2 ALA H 1 1
7 1227 1 1 3 ALA HA H -2.560 -4.735 2.686 1.00 . A A . 2 ALA HA 1 1
7 1228 1 1 3 ALA HB1 H -3.842 -6.738 3.362 1.00 . A A . 2 ALA HB1 1 1
7 1229 1 1 3 ALA HB2 H -2.096 -7.003 3.348 1.00 . A A . 2 ALA HB2 1 1
7 1230 1 1 3 ALA HB3 H -3.095 -7.626 2.033 1.00 . A A . 2 ALA HB3 1 1
7 1231 1 1 3 ALA N N -4.013 -5.169 1.290 1.00 . A A . 2 ALA N 1 1
7 1232 1 1 3 ALA O O -1.674 -6.420 0.046 1.00 . A A . 2 ALA O 1 1
7 1233 1 1 4 DHA C C 1.564 -3.728 0.906 1.00 . A A . 3 DHA C 1 1
7 1234 1 1 4 DHA CA C 0.569 -4.610 0.326 1.00 . A A . 3 DHA CA 1 1
7 1235 1 1 4 DHA CB C 0.730 -5.122 -0.886 1.00 . A A . 3 DHA CB 1 1
7 1236 1 1 4 DHA H H -0.582 -4.342 2.069 1.00 . A A . 3 DHA H 1 1
7 1237 1 1 4 DHA HB1 H -0.024 -5.765 -1.311 1.00 . A A . 3 DHA HB1 1 1
7 1238 1 1 4 DHA HB2 H 1.616 -4.886 -1.457 1.00 . A A . 3 DHA HB2 1 1
7 1239 1 1 4 DHA N N -0.581 -4.825 1.216 1.00 . A A . 3 DHA N 1 1
7 1240 1 1 4 DHA O O 1.340 -3.289 2.033 1.00 . A A . 3 DHA O 1 1
7 1241 1 1 5 ALA C C 3.964 -1.498 -0.499 1.00 . A A . 4 ALA C 1 1
7 1242 1 1 5 ALA CA C 3.585 -2.403 0.663 1.00 . A A . 4 ALA CA 1 1
7 1243 1 1 5 ALA CB C 4.817 -3.052 1.272 1.00 . A A . 4 ALA CB 1 1
7 1244 1 1 5 ALA H H 2.828 -3.895 -0.626 1.00 . A A . 4 ALA H 1 1
7 1245 1 1 5 ALA HA H 3.099 -1.812 1.426 1.00 . A A . 4 ALA HA 1 1
7 1246 1 1 5 ALA HB1 H 5.352 -3.595 0.507 1.00 . A A . 4 ALA HB1 1 1
7 1247 1 1 5 ALA HB2 H 4.511 -3.735 2.052 1.00 . A A . 4 ALA HB2 1 1
7 1248 1 1 5 ALA HB3 H 5.458 -2.289 1.689 1.00 . A A . 4 ALA HB3 1 1
7 1249 1 1 5 ALA N N 2.650 -3.422 0.213 1.00 . A A . 4 ALA N 1 1
7 1250 1 1 5 ALA O O 4.594 -1.948 -1.456 1.00 . A A . 4 ALA O 1 1
7 1251 1 1 6 SER C C 2.654 0.367 -2.593 1.00 . A A . 5 SER C 1 1
7 1252 1 1 6 SER CA C 3.668 0.709 -1.604 1.00 . A A . 5 SER CA 1 1
7 1253 1 1 6 SER CB C 5.107 0.724 -2.204 1.00 . A A . 5 SER CB 1 1
7 1254 1 1 6 SER H H 3.180 0.099 0.437 1.00 . A A . 5 SER H 1 1
7 1255 1 1 6 SER HB2 H 5.326 -0.227 -2.660 1.00 . A A . 5 SER HB2 1 1
7 1256 1 1 6 SER HB3 H 5.175 1.502 -2.950 1.00 . A A . 5 SER HB3 1 1
7 1257 1 1 6 SER N N 3.565 -0.224 -0.413 1.00 . A A . 5 SER N 1 1
7 1258 1 1 7 . C C -0.615 0.681 -4.005 1.00 . A A . 6 BB9 C 1 1
7 1259 1 1 7 . CA C 0.754 0.314 -3.702 1.00 . A A . 6 BB9 CA 1 1
7 1260 1 1 7 . CB C 1.478 -0.650 -4.465 1.00 . A A . 6 BB9 CB 1 1
7 1261 1 1 7 . HB H 1.101 -1.189 -5.322 1.00 . A A . 6 BB9 HB 1 1
7 1262 1 1 7 . N N 1.451 0.844 -2.675 1.00 . A A . 6 BB9 N 1 1
7 1263 1 1 7 . O O -1.265 0.231 -4.949 1.00 . A A . 6 BB9 O 1 1
7 1264 1 1 7 . SG S 3.018 -0.804 -3.805 1.00 . A A . 6 BB9 SG 1 1
7 1265 1 1 8 THR C C -2.548 3.558 -3.007 1.00 . A A . 7 THR C 1 1
7 1266 1 1 8 THR CA C -2.484 2.052 -3.249 1.00 . A A . 7 THR CA 1 1
7 1267 1 1 8 THR CB C -3.426 1.336 -2.259 1.00 . A A . 7 THR CB 1 1
7 1268 1 1 8 THR CG2 C -2.992 1.564 -0.815 1.00 . A A . 7 THR CG2 1 1
7 1269 1 1 8 THR H H -0.551 1.878 -2.404 1.00 . A A . 7 THR H 1 1
7 1270 1 1 8 THR HA H -2.832 1.847 -4.252 1.00 . A A . 7 THR HA 1 1
7 1271 1 1 8 THR HB H -3.395 0.275 -2.463 1.00 . A A . 7 THR HB 1 1
7 1272 1 1 8 THR HG1 H -5.381 1.077 -2.286 1.00 . A A . 7 THR HG1 1 1
7 1273 1 1 8 THR HG21 H -1.937 1.356 -0.720 1.00 . A A . 7 THR HG21 1 1
7 1274 1 1 8 THR HG22 H -3.548 0.905 -0.165 1.00 . A A . 7 THR HG22 1 1
7 1275 1 1 8 THR HG23 H -3.186 2.590 -0.537 1.00 . A A . 7 THR HG23 1 1
7 1276 1 1 8 THR N N -1.116 1.558 -3.137 1.00 . A A . 7 THR N 1 1
7 1277 1 1 8 THR O O -1.553 4.179 -2.633 1.00 . A A . 7 THR O 1 1
7 1278 1 1 8 THR OG1 O -4.770 1.801 -2.434 1.00 . A A . 7 THR OG1 1 1
7 1279 1 1 9 DBU C C -4.918 5.898 -1.925 1.00 . A A . 8 DBU C 1 1
7 1280 1 1 9 DBU CA C -4.011 5.565 -3.051 1.00 . A A . 8 DBU CA 1 1
7 1281 1 1 9 DBU CB C -3.522 6.528 -3.826 1.00 . A A . 8 DBU CB 1 1
7 1282 1 1 9 DBU CG C -2.580 6.254 -5.009 1.00 . A A . 8 DBU CG 1 1
7 1283 1 1 9 DBU HG1 H -2.346 7.185 -5.504 1.00 . A A . 8 DBU HG1 1 1
7 1284 1 1 9 DBU HG2 H -3.064 5.587 -5.708 1.00 . A A . 8 DBU HG2 1 1
7 1285 1 1 9 DBU HG3 H -1.670 5.799 -4.648 1.00 . A A . 8 DBU HG3 1 1
7 1286 1 1 9 DBU N N -3.724 4.137 -3.221 1.00 . A A . 8 DBU N 1 1
7 1287 1 1 10 . C C -6.186 4.927 1.269 1.00 . A A . 9 DCY C 1 1
7 1288 1 1 10 . CA C -6.273 5.594 -0.090 1.00 . A A . 9 DCY CA 1 1
7 1289 1 1 10 . CB C -5.919 7.076 0.020 1.00 . A A . 9 DCY CB 1 1
7 1290 1 1 10 . HA H -7.292 5.521 -0.438 1.00 . A A . 9 DCY HA 1 1
7 1291 1 1 10 . HB2 H -6.786 7.647 0.339 1.00 . A A . 9 DCY HB2 1 1
7 1292 1 1 10 . HB3 H -5.094 7.223 0.695 1.00 . A A . 9 DCY HB3 1 1
7 1293 1 1 10 . N N -5.393 4.997 -1.105 1.00 . A A . 9 DCY N 1 1
7 1294 1 1 10 . O O -6.162 5.643 2.273 1.00 . A A . 9 DCY O 1 1
7 1295 1 1 10 . SG S -5.417 7.531 -1.643 1.00 . A A . 9 DCY SG 1 1
7 1296 1 1 11 . C C -4.931 3.014 3.382 1.00 . A A . 10 TS9 C 1 1
7 1297 1 1 11 . CA C -6.236 2.881 2.591 1.00 . A A . 10 TS9 CA 1 1
7 1298 1 1 11 . CB C -6.614 1.377 2.361 1.00 . A A . 10 TS9 CB 1 1
7 1299 1 1 11 . CD1 C -8.513 -0.025 1.227 1.00 . A A . 10 TS9 CD1 1 1
7 1300 1 1 11 . CG1 C -7.901 1.350 1.462 1.00 . A A . 10 TS9 CG1 1 1
7 1301 1 1 11 . CG2 C -6.863 0.686 3.667 1.00 . A A . 10 TS9 CG2 1 1
7 1302 1 1 11 . H H -6.040 3.088 0.489 1.00 . A A . 10 TS9 H 1 1
7 1303 1 1 11 . HA H -7.029 3.349 3.157 1.00 . A A . 10 TS9 HA 1 1
7 1304 1 1 11 . HD11 H -9.215 0.029 0.407 1.00 . A A . 10 TS9 HD11 1 1
7 1305 1 1 11 . HD12 H -9.029 -0.344 2.120 1.00 . A A . 10 TS9 HD12 1 1
7 1306 1 1 11 . HD13 H -7.735 -0.732 0.990 1.00 . A A . 10 TS9 HD13 1 1
7 1307 1 1 11 . HD2 H -9.385 2.652 1.463 1.00 . A A . 10 TS9 HD2 1 1
7 1308 1 1 11 . HG1 H -7.671 1.783 0.499 1.00 . A A . 10 TS9 HG1 1 1
7 1309 1 1 11 . HG21 H -5.974 0.731 4.276 1.00 . A A . 10 TS9 HG21 1 1
7 1310 1 1 11 . HG22 H -7.122 -0.346 3.487 1.00 . A A . 10 TS9 HG22 1 1
7 1311 1 1 11 . HG23 H -7.676 1.176 4.182 1.00 . A A . 10 TS9 HG23 1 1
7 1312 1 1 11 . HG3 H -5.460 -0.164 2.002 1.00 . A A . 10 TS9 HG3 1 1
7 1313 1 1 11 . N N -6.140 3.597 1.321 1.00 . A A . 10 TS9 N 1 1
7 1314 1 1 11 . OD2 O -8.865 2.183 2.119 1.00 . A A . 10 TS9 OD2 1 1
7 1315 1 1 11 . OG3 O -5.555 0.733 1.676 1.00 . A A . 10 TS9 OG3 1 1
7 1316 1 1 12 . C C -1.441 2.382 3.838 1.00 . A A . 11 BB9 C 1 1
7 1317 1 1 12 . CA C -2.824 2.804 3.951 1.00 . A A . 11 BB9 CA 1 1
7 1318 1 1 12 . CB C -3.281 3.575 5.063 1.00 . A A . 11 BB9 CB 1 1
7 1319 1 1 12 . HB H -2.674 3.904 5.892 1.00 . A A . 11 BB9 HB 1 1
7 1320 1 1 12 . N N -3.783 2.516 3.039 1.00 . A A . 11 BB9 N 1 1
7 1321 1 1 12 . O O -0.569 2.656 4.662 1.00 . A A . 11 BB9 O 1 1
7 1322 1 1 12 . SG S -4.922 3.882 4.866 1.00 . A A . 11 BB9 SG 1 1
7 1323 1 1 13 THR C C 0.754 1.889 1.271 1.00 . A A . 12 THR C 1 1
7 1324 1 1 13 THR CA C 0.158 1.168 2.466 1.00 . A A . 12 THR CA 1 1
7 1325 1 1 13 THR CB C 0.200 -0.354 2.234 1.00 . A A . 12 THR CB 1 1
7 1326 1 1 13 THR CG2 C 0.004 -1.105 3.531 1.00 . A A . 12 THR CG2 1 1
7 1327 1 1 13 THR H H -1.923 1.434 2.137 1.00 . A A . 12 THR H 1 1
7 1328 1 1 13 THR HA H 0.768 1.377 3.331 1.00 . A A . 12 THR HA 1 1
7 1329 1 1 13 THR HB H 1.163 -0.624 1.825 1.00 . A A . 12 THR HB 1 1
7 1330 1 1 13 THR HG21 H -0.300 -2.118 3.317 1.00 . A A . 12 THR HG21 1 1
7 1331 1 1 13 THR HG22 H -0.754 -0.614 4.124 1.00 . A A . 12 THR HG22 1 1
7 1332 1 1 13 THR HG23 H 0.939 -1.117 4.072 1.00 . A A . 12 THR HG23 1 1
7 1333 1 1 13 THR N N -1.192 1.652 2.752 1.00 . A A . 12 THR N 1 1
7 1334 1 1 13 THR OG1 O -0.883 -0.775 1.311 1.00 . A A . 12 THR OG1 1 1
7 1335 1 1 14 . C C 3.469 2.160 -1.032 1.00 . A A . 13 BB9 C 1 1
7 1336 1 1 14 . CA C 2.179 2.380 -0.303 1.00 . A A . 13 BB9 CA 1 1
7 1337 1 1 14 . CB C 1.184 3.366 -0.592 1.00 . A A . 13 BB9 CB 1 1
7 1338 1 1 14 . HB H 1.228 4.095 -1.388 1.00 . A A . 13 BB9 HB 1 1
7 1339 1 1 14 . N N 1.887 1.589 0.742 1.00 . A A . 13 BB9 N 1 1
7 1340 1 1 14 . SG S -0.072 3.196 0.519 1.00 . A A . 13 BB9 SG 1 1
7 1341 1 1 15 . C C 6.629 2.379 0.927 1.00 . A A . 14 MH6 C 1 1
7 1342 1 1 15 . CA C 5.665 1.970 -0.118 1.00 . A A . 14 MH6 CA 1 1
7 1343 1 1 15 . CB C 6.140 0.997 -1.114 1.00 . A A . 14 MH6 CB 1 1
7 1344 1 1 15 . HB2 H 6.367 0.068 -0.618 1.00 . A A . 14 MH6 HB2 1 1
7 1345 1 1 15 . HB3 H 7.040 1.373 -1.585 1.00 . A A . 14 MH6 HB3 1 1
7 1346 1 1 15 . N N 4.498 2.508 -0.039 1.00 . A A . 14 MH6 N 1 1
7 1347 1 1 16 . C C 9.902 2.175 2.316 1.00 . A A . 15 BB9 C 1 1
7 1348 1 1 16 . CA C 8.516 2.481 2.027 1.00 . A A . 15 BB9 CA 1 1
7 1349 1 1 16 . CB C 7.736 3.369 2.835 1.00 . A A . 15 BB9 CB 1 1
7 1350 1 1 16 . HB H 8.082 3.889 3.716 1.00 . A A . 15 BB9 HB 1 1
7 1351 1 1 16 . N N 7.847 1.956 0.975 1.00 . A A . 15 BB9 N 1 1
7 1352 1 1 16 . O O 10.527 2.621 3.277 1.00 . A A . 15 BB9 O 1 1
7 1353 1 1 16 . SG S 6.185 3.469 2.179 1.00 . A A . 15 BB9 SG 1 1
7 1354 1 1 17 DHA C C 12.113 0.055 0.201 1.00 . A A . 16 DHA C 1 1
7 1355 1 1 17 DHA CA C 11.828 0.866 1.374 1.00 . A A . 16 DHA CA 1 1
7 1356 1 1 17 DHA CB C 12.759 1.106 2.287 1.00 . A A . 16 DHA CB 1 1
7 1357 1 1 17 DHA H H 9.844 1.063 0.683 1.00 . A A . 16 DHA H 1 1
7 1358 1 1 17 DHA HB1 H 12.531 1.712 3.149 1.00 . A A . 16 DHA HB1 1 1
7 1359 1 1 17 DHA HB2 H 13.750 0.698 2.164 1.00 . A A . 16 DHA HB2 1 1
7 1360 1 1 17 DHA N N 10.438 1.358 1.405 1.00 . A A . 16 DHA N 1 1
7 1361 1 1 17 DHA O O 11.190 -0.117 -0.595 1.00 . A A . 16 DHA O 1 1
7 1362 1 1 18 DHA C C 15.173 -1.721 -0.964 1.00 . A A . 17 DHA C 1 1
7 1363 1 1 18 DHA CA C 13.795 -1.279 -1.101 1.00 . A A . 17 DHA CA 1 1
7 1364 1 1 18 DHA CB C 13.073 -1.608 -2.164 1.00 . A A . 17 DHA CB 1 1
7 1365 1 1 18 DHA H H 13.986 -0.278 0.746 1.00 . A A . 17 DHA H 1 1
7 1366 1 1 18 DHA HB1 H 12.053 -1.272 -2.253 1.00 . A A . 17 DHA HB1 1 1
7 1367 1 1 18 DHA HB2 H 13.509 -2.214 -2.945 1.00 . A A . 17 DHA HB2 1 1
7 1368 1 1 18 DHA N N 13.335 -0.461 0.037 1.00 . A A . 17 DHA N 1 1
7 1369 1 1 18 DHA O O 15.781 -1.376 0.050 1.00 . A A . 17 DHA O 1 1
7 1370 1 1 19 NH2 HN1 H 16.653 -2.762 -1.818 1.00 . A A . 18 NH2 HN1 1 1
7 1371 1 1 19 NH2 HN2 H 15.193 -2.713 -2.703 1.00 . A A . 18 NH2 HN2 1 1
7 1372 1 1 19 NH2 N N 15.723 -2.467 -1.916 1.00 . A A . 18 NH2 N 1 1
8 1373 1 1 1 QUA C10 C -3.856 -2.534 -2.263 1.00 . A A . 0 QUA C10 1 1
8 1374 1 1 1 QUA C11 C -0.557 -1.190 0.038 1.00 . A A . 0 QUA C11 1 1
8 1375 1 1 1 QUA C13 C -2.338 -2.955 -4.278 1.00 . A A . 0 QUA C13 1 1
8 1376 1 1 1 QUA C14 C -2.254 -4.474 -4.343 1.00 . A A . 0 QUA C14 1 1
8 1377 1 1 1 QUA C2 C -1.738 -1.661 -0.751 1.00 . A A . 0 QUA C2 1 1
8 1378 1 1 1 QUA C3 C -1.503 -2.062 -2.060 1.00 . A A . 0 QUA C3 1 1
8 1379 1 1 1 QUA C4 C -2.575 -2.507 -2.835 1.00 . A A . 0 QUA C4 1 1
8 1380 1 1 1 QUA C5 C -5.044 -2.981 -3.004 1.00 . A A . 0 QUA C5 1 1
8 1381 1 1 1 QUA C6 C -6.148 -3.297 -2.400 1.00 . A A . 0 QUA C6 1 1
8 1382 1 1 1 QUA C7 C -6.284 -3.231 -0.874 1.00 . A A . 0 QUA C7 1 1
8 1383 1 1 1 QUA C8 C -5.364 -2.130 -0.278 1.00 . A A . 0 QUA C8 1 1
8 1384 1 1 1 QUA C9 C -3.994 -2.116 -0.948 1.00 . A A . 0 QUA C9 1 1
8 1385 1 1 1 QUA H13 H -3.162 -2.635 -4.896 1.00 . A A . 0 QUA H13 1 1
8 1386 1 1 1 QUA H141 H -3.198 -4.901 -4.038 1.00 . A A . 0 QUA H141 1 1
8 1387 1 1 1 QUA H142 H -1.472 -4.820 -3.683 1.00 . A A . 0 QUA H142 1 1
8 1388 1 1 1 QUA H143 H -2.031 -4.779 -5.355 1.00 . A A . 0 QUA H143 1 1
8 1389 1 1 1 QUA H15 H -0.398 -2.992 -4.631 1.00 . A A . 0 QUA H15 1 1
8 1390 1 1 1 QUA H16 H -6.128 -0.665 -1.355 1.00 . A A . 0 QUA H16 1 1
8 1391 1 1 1 QUA HC3 H -0.505 -2.031 -2.472 1.00 . A A . 0 QUA HC3 1 1
8 1392 1 1 1 QUA HC5 H -5.002 -3.045 -4.080 1.00 . A A . 0 QUA HC5 1 1
8 1393 1 1 1 QUA HC6 H -6.995 -3.617 -2.988 1.00 . A A . 0 QUA HC6 1 1
8 1394 1 1 1 QUA HC71 H -7.307 -3.013 -0.610 1.00 . A A . 0 QUA HC71 1 1
8 1395 1 1 1 QUA HC8 H -5.240 -2.332 0.776 1.00 . A A . 0 QUA HC8 1 1
8 1396 1 1 1 QUA N1 N -2.968 -1.677 -0.169 1.00 . A A . 0 QUA N1 1 1
8 1397 1 1 1 QUA O12 O 0.590 -1.181 -0.413 1.00 . A A . 0 QUA O12 1 1
8 1398 1 1 1 QUA O15 O -1.129 -2.394 -4.801 1.00 . A A . 0 QUA O15 1 1
8 1399 1 1 1 QUA O16 O -5.998 -0.855 -0.423 1.00 . A A . 0 QUA O16 1 1
8 1400 1 1 2 ILE C C -5.070 -4.977 1.928 1.00 . A A . 1 ILE C 1 1
8 1401 1 1 2 ILE CA C -6.305 -4.803 1.065 1.00 . A A . 1 ILE CA 1 1
8 1402 1 1 2 ILE CB C -7.224 -6.032 1.233 1.00 . A A . 1 ILE CB 1 1
8 1403 1 1 2 ILE CD1 C -7.377 -8.543 0.786 1.00 . A A . 1 ILE CD1 1 1
8 1404 1 1 2 ILE CG1 C -6.625 -7.254 0.524 1.00 . A A . 1 ILE CG1 1 1
8 1405 1 1 2 ILE CG2 C -8.613 -5.722 0.694 1.00 . A A . 1 ILE CG2 1 1
8 1406 1 1 2 ILE H H -4.976 -4.744 -0.478 1.00 . A A . 1 ILE H 1 1
8 1407 1 1 2 ILE HA H -6.835 -3.935 1.409 1.00 . A A . 1 ILE HA 1 1
8 1408 1 1 2 ILE HB H -7.314 -6.244 2.289 1.00 . A A . 1 ILE HB 1 1
8 1409 1 1 2 ILE HD11 H -7.480 -8.691 1.851 1.00 . A A . 1 ILE HD11 1 1
8 1410 1 1 2 ILE HD12 H -6.830 -9.371 0.360 1.00 . A A . 1 ILE HD12 1 1
8 1411 1 1 2 ILE HD13 H -8.356 -8.488 0.334 1.00 . A A . 1 ILE HD13 1 1
8 1412 1 1 2 ILE HG12 H -6.630 -7.081 -0.541 1.00 . A A . 1 ILE HG12 1 1
8 1413 1 1 2 ILE HG13 H -5.607 -7.392 0.856 1.00 . A A . 1 ILE HG13 1 1
8 1414 1 1 2 ILE HG21 H -9.284 -6.535 0.933 1.00 . A A . 1 ILE HG21 1 1
8 1415 1 1 2 ILE HG22 H -8.565 -5.600 -0.378 1.00 . A A . 1 ILE HG22 1 1
8 1416 1 1 2 ILE HG23 H -8.979 -4.811 1.143 1.00 . A A . 1 ILE HG23 1 1
8 1417 1 1 2 ILE N N -5.938 -4.593 -0.365 1.00 . A A . 1 ILE N 1 1
8 1418 1 1 2 ILE O O -5.123 -4.818 3.148 1.00 . A A . 1 ILE O 1 1
8 1419 1 1 3 ALA C C -1.545 -5.677 1.021 1.00 . A A . 2 ALA C 1 1
8 1420 1 1 3 ALA CA C -2.713 -5.561 1.994 1.00 . A A . 2 ALA CA 1 1
8 1421 1 1 3 ALA CB C -2.857 -6.824 2.824 1.00 . A A . 2 ALA CB 1 1
8 1422 1 1 3 ALA H H -3.966 -5.358 0.307 1.00 . A A . 2 ALA H 1 1
8 1423 1 1 3 ALA HA H -2.531 -4.735 2.666 1.00 . A A . 2 ALA HA 1 1
8 1424 1 1 3 ALA HB1 H -2.933 -7.678 2.167 1.00 . A A . 2 ALA HB1 1 1
8 1425 1 1 3 ALA HB2 H -3.754 -6.752 3.424 1.00 . A A . 2 ALA HB2 1 1
8 1426 1 1 3 ALA HB3 H -1.997 -6.935 3.467 1.00 . A A . 2 ALA HB3 1 1
8 1427 1 1 3 ALA N N -3.953 -5.298 1.285 1.00 . A A . 2 ALA N 1 1
8 1428 1 1 3 ALA O O -1.580 -6.482 0.091 1.00 . A A . 2 ALA O 1 1
8 1429 1 1 4 DHA C C 1.619 -3.740 0.954 1.00 . A A . 3 DHA C 1 1
8 1430 1 1 4 DHA CA C 0.642 -4.640 0.373 1.00 . A A . 3 DHA CA 1 1
8 1431 1 1 4 DHA CB C 0.814 -5.151 -0.839 1.00 . A A . 3 DHA CB 1 1
8 1432 1 1 4 DHA H H -0.516 -4.389 2.112 1.00 . A A . 3 DHA H 1 1
8 1433 1 1 4 DHA HB1 H 0.071 -5.806 -1.265 1.00 . A A . 3 DHA HB1 1 1
8 1434 1 1 4 DHA HB2 H 1.697 -4.902 -1.408 1.00 . A A . 3 DHA HB2 1 1
8 1435 1 1 4 DHA N N -0.510 -4.869 1.258 1.00 . A A . 3 DHA N 1 1
8 1436 1 1 4 DHA O O 1.383 -3.300 2.076 1.00 . A A . 3 DHA O 1 1
8 1437 1 1 5 ALA C C 3.981 -1.481 -0.473 1.00 . A A . 4 ALA C 1 1
8 1438 1 1 5 ALA CA C 3.613 -2.373 0.704 1.00 . A A . 4 ALA CA 1 1
8 1439 1 1 5 ALA CB C 4.854 -2.983 1.335 1.00 . A A . 4 ALA CB 1 1
8 1440 1 1 5 ALA H H 2.903 -3.905 -0.565 1.00 . A A . 4 ALA H 1 1
8 1441 1 1 5 ALA HA H 3.107 -1.779 1.451 1.00 . A A . 4 ALA HA 1 1
8 1442 1 1 5 ALA HB1 H 5.392 -3.553 0.593 1.00 . A A . 4 ALA HB1 1 1
8 1443 1 1 5 ALA HB2 H 4.558 -3.635 2.144 1.00 . A A . 4 ALA HB2 1 1
8 1444 1 1 5 ALA HB3 H 5.487 -2.197 1.718 1.00 . A A . 4 ALA HB3 1 1
8 1445 1 1 5 ALA N N 2.705 -3.421 0.264 1.00 . A A . 4 ALA N 1 1
8 1446 1 1 5 ALA O O 4.610 -1.940 -1.426 1.00 . A A . 4 ALA O 1 1
8 1447 1 1 6 SER C C 2.639 0.360 -2.583 1.00 . A A . 5 SER C 1 1
8 1448 1 1 6 SER CA C 3.663 0.709 -1.607 1.00 . A A . 5 SER CA 1 1
8 1449 1 1 6 SER CB C 5.095 0.722 -2.217 1.00 . A A . 5 SER CB 1 1
8 1450 1 1 6 SER H H 3.191 0.123 0.445 1.00 . A A . 5 SER H 1 1
8 1451 1 1 6 SER HB2 H 5.310 -0.231 -2.672 1.00 . A A . 5 SER HB2 1 1
8 1452 1 1 6 SER HB3 H 5.161 1.498 -2.965 1.00 . A A . 5 SER HB3 1 1
8 1453 1 1 6 SER N N 3.572 -0.208 -0.404 1.00 . A A . 5 SER N 1 1
8 1454 1 1 7 . C C -0.646 0.674 -3.952 1.00 . A A . 6 BB9 C 1 1
8 1455 1 1 7 . CA C 0.726 0.302 -3.668 1.00 . A A . 6 BB9 CA 1 1
8 1456 1 1 7 . CB C 1.440 -0.664 -4.438 1.00 . A A . 6 BB9 CB 1 1
8 1457 1 1 7 . HB H 1.053 -1.207 -5.287 1.00 . A A . 6 BB9 HB 1 1
8 1458 1 1 7 . N N 1.437 0.837 -2.653 1.00 . A A . 6 BB9 N 1 1
8 1459 1 1 7 . O O -1.312 0.230 -4.887 1.00 . A A . 6 BB9 O 1 1
8 1460 1 1 7 . SG S 2.989 -0.817 -3.795 1.00 . A A . 6 BB9 SG 1 1
8 1461 1 1 8 THR C C -2.536 3.556 -2.910 1.00 . A A . 7 THR C 1 1
8 1462 1 1 8 THR CA C -2.496 2.050 -3.150 1.00 . A A . 7 THR CA 1 1
8 1463 1 1 8 THR CB C -3.415 1.349 -2.128 1.00 . A A . 7 THR CB 1 1
8 1464 1 1 8 THR CG2 C -2.900 1.535 -0.706 1.00 . A A . 7 THR CG2 1 1
8 1465 1 1 8 THR H H -0.547 1.862 -2.346 1.00 . A A . 7 THR H 1 1
8 1466 1 1 8 THR HA H -2.872 1.842 -4.142 1.00 . A A . 7 THR HA 1 1
8 1467 1 1 8 THR HB H -3.433 0.293 -2.351 1.00 . A A . 7 THR HB 1 1
8 1468 1 1 8 THR HG1 H -5.264 1.312 -2.813 1.00 . A A . 7 THR HG1 1 1
8 1469 1 1 8 THR HG21 H -3.440 0.880 -0.039 1.00 . A A . 7 THR HG21 1 1
8 1470 1 1 8 THR HG22 H -3.046 2.560 -0.400 1.00 . A A . 7 THR HG22 1 1
8 1471 1 1 8 THR HG23 H -1.847 1.296 -0.670 1.00 . A A . 7 THR HG23 1 1
8 1472 1 1 8 THR N N -1.128 1.547 -3.071 1.00 . A A . 7 THR N 1 1
8 1473 1 1 8 THR O O -1.540 4.156 -2.505 1.00 . A A . 7 THR O 1 1
8 1474 1 1 8 THR OG1 O -4.747 1.868 -2.226 1.00 . A A . 7 THR OG1 1 1
8 1475 1 1 9 DBU C C -4.875 5.973 -1.922 1.00 . A A . 8 DBU C 1 1
8 1476 1 1 9 DBU CA C -3.940 5.602 -3.012 1.00 . A A . 8 DBU CA 1 1
8 1477 1 1 9 DBU CB C -3.393 6.543 -3.775 1.00 . A A . 8 DBU CB 1 1
8 1478 1 1 9 DBU CG C -2.419 6.231 -4.922 1.00 . A A . 8 DBU CG 1 1
8 1479 1 1 9 DBU HG1 H -1.538 5.748 -4.525 1.00 . A A . 8 DBU HG1 1 1
8 1480 1 1 9 DBU HG2 H -2.135 7.150 -5.413 1.00 . A A . 8 DBU HG2 1 1
8 1481 1 1 9 DBU HG3 H -2.899 5.576 -5.633 1.00 . A A . 8 DBU HG3 1 1
8 1482 1 1 9 DBU N N -3.691 4.164 -3.163 1.00 . A A . 8 DBU N 1 1
8 1483 1 1 10 . C C -6.329 5.056 1.211 1.00 . A A . 9 DCY C 1 1
8 1484 1 1 10 . CA C -6.316 5.733 -0.145 1.00 . A A . 9 DCY CA 1 1
8 1485 1 1 10 . CB C -5.883 7.189 -0.006 1.00 . A A . 9 DCY CB 1 1
8 1486 1 1 10 . HA H -7.319 5.722 -0.540 1.00 . A A . 9 DCY HA 1 1
8 1487 1 1 10 . HB2 H -6.726 7.806 0.292 1.00 . A A . 9 DCY HB2 1 1
8 1488 1 1 10 . HB3 H -5.073 7.283 0.696 1.00 . A A . 9 DCY HB3 1 1
8 1489 1 1 10 . N N -5.426 5.093 -1.126 1.00 . A A . 9 DCY N 1 1
8 1490 1 1 10 . O O -6.562 5.746 2.205 1.00 . A A . 9 DCY O 1 1
8 1491 1 1 10 . SG S -5.303 7.629 -1.646 1.00 . A A . 9 DCY SG 1 1
8 1492 1 1 11 . C C -4.957 3.064 3.345 1.00 . A A . 10 TS9 C 1 1
8 1493 1 1 11 . CA C -6.251 3.009 2.526 1.00 . A A . 10 TS9 CA 1 1
8 1494 1 1 11 . CB C -6.697 1.531 2.253 1.00 . A A . 10 TS9 CB 1 1
8 1495 1 1 11 . CD1 C -8.617 0.255 1.008 1.00 . A A . 10 TS9 CD1 1 1
8 1496 1 1 11 . CG1 C -7.941 1.589 1.296 1.00 . A A . 10 TS9 CG1 1 1
8 1497 1 1 11 . CG2 C -7.044 0.837 3.535 1.00 . A A . 10 TS9 CG2 1 1
8 1498 1 1 11 . H H -5.809 3.270 0.467 1.00 . A A . 10 TS9 H 1 1
8 1499 1 1 11 . HA H -7.033 3.503 3.085 1.00 . A A . 10 TS9 HA 1 1
8 1500 1 1 11 . HD11 H -9.197 -0.047 1.867 1.00 . A A . 10 TS9 HD11 1 1
8 1501 1 1 11 . HD12 H -7.867 -0.492 0.802 1.00 . A A . 10 TS9 HD12 1 1
8 1502 1 1 11 . HD13 H -9.267 0.359 0.151 1.00 . A A . 10 TS9 HD13 1 1
8 1503 1 1 11 . HD2 H -8.855 3.326 1.507 1.00 . A A . 10 TS9 HD2 1 1
8 1504 1 1 11 . HG1 H -7.644 2.025 0.354 1.00 . A A . 10 TS9 HG1 1 1
8 1505 1 1 11 . HG21 H -6.183 0.831 4.187 1.00 . A A . 10 TS9 HG21 1 1
8 1506 1 1 11 . HG22 H -7.343 -0.179 3.327 1.00 . A A . 10 TS9 HG22 1 1
8 1507 1 1 11 . HG23 H -7.856 1.359 4.018 1.00 . A A . 10 TS9 HG23 1 1
8 1508 1 1 11 . HG3 H -5.653 1.047 0.669 1.00 . A A . 10 TS9 HG3 1 1
8 1509 1 1 11 . N N -6.094 3.747 1.274 1.00 . A A . 10 TS9 N 1 1
8 1510 1 1 11 . OD2 O -8.887 2.463 1.926 1.00 . A A . 10 TS9 OD2 1 1
8 1511 1 1 11 . OG3 O -5.645 0.839 1.606 1.00 . A A . 10 TS9 OG3 1 1
8 1512 1 1 12 . C C -1.490 2.319 3.834 1.00 . A A . 11 BB9 C 1 1
8 1513 1 1 12 . CA C -2.866 2.771 3.941 1.00 . A A . 11 BB9 CA 1 1
8 1514 1 1 12 . CB C -3.327 3.498 5.082 1.00 . A A . 11 BB9 CB 1 1
8 1515 1 1 12 . HB H -2.728 3.770 5.939 1.00 . A A . 11 BB9 HB 1 1
8 1516 1 1 12 . N N -3.816 2.554 2.997 1.00 . A A . 11 BB9 N 1 1
8 1517 1 1 12 . O O -0.634 2.522 4.696 1.00 . A A . 11 BB9 O 1 1
8 1518 1 1 12 . SG S -4.955 3.857 4.870 1.00 . A A . 11 BB9 SG 1 1
8 1519 1 1 13 THR C C 0.741 1.902 1.244 1.00 . A A . 12 THR C 1 1
8 1520 1 1 13 THR CA C 0.129 1.169 2.425 1.00 . A A . 12 THR CA 1 1
8 1521 1 1 13 THR CB C 0.172 -0.351 2.180 1.00 . A A . 12 THR CB 1 1
8 1522 1 1 13 THR CG2 C -0.020 -1.117 3.470 1.00 . A A . 12 THR CG2 1 1
8 1523 1 1 13 THR H H -1.942 1.496 2.060 1.00 . A A . 12 THR H 1 1
8 1524 1 1 13 THR HA H 0.731 1.370 3.298 1.00 . A A . 12 THR HA 1 1
8 1525 1 1 13 THR HB H 1.137 -0.615 1.767 1.00 . A A . 12 THR HB 1 1
8 1526 1 1 13 THR HG21 H 0.918 -1.146 4.003 1.00 . A A . 12 THR HG21 1 1
8 1527 1 1 13 THR HG22 H -0.341 -2.123 3.246 1.00 . A A . 12 THR HG22 1 1
8 1528 1 1 13 THR HG23 H -0.765 -0.624 4.075 1.00 . A A . 12 THR HG23 1 1
8 1529 1 1 13 THR N N -1.224 1.657 2.708 1.00 . A A . 12 THR N 1 1
8 1530 1 1 13 THR OG1 O -0.909 -0.772 1.254 1.00 . A A . 12 THR OG1 1 1
8 1531 1 1 14 . C C 3.467 2.168 -1.051 1.00 . A A . 13 BB9 C 1 1
8 1532 1 1 14 . CA C 2.180 2.397 -0.318 1.00 . A A . 13 BB9 CA 1 1
8 1533 1 1 14 . CB C 1.202 3.406 -0.591 1.00 . A A . 13 BB9 CB 1 1
8 1534 1 1 14 . HB H 1.263 4.149 -1.373 1.00 . A A . 13 BB9 HB 1 1
8 1535 1 1 14 . N N 1.869 1.592 0.711 1.00 . A A . 13 BB9 N 1 1
8 1536 1 1 14 . SG S -0.059 3.239 0.515 1.00 . A A . 13 BB9 SG 1 1
8 1537 1 1 15 . C C 6.643 2.409 0.880 1.00 . A A . 14 MH6 C 1 1
8 1538 1 1 15 . CA C 5.669 1.984 -0.149 1.00 . A A . 14 MH6 CA 1 1
8 1539 1 1 15 . CB C 6.133 0.994 -1.132 1.00 . A A . 14 MH6 CB 1 1
8 1540 1 1 15 . HB2 H 6.349 0.067 -0.624 1.00 . A A . 14 MH6 HB2 1 1
8 1541 1 1 15 . HB3 H 7.035 1.353 -1.608 1.00 . A A . 14 MH6 HB3 1 1
8 1542 1 1 15 . N N 4.505 2.529 -0.071 1.00 . A A . 14 MH6 N 1 1
8 1543 1 1 16 . C C 9.895 2.146 2.310 1.00 . A A . 15 BB9 C 1 1
8 1544 1 1 16 . CA C 8.526 2.493 1.989 1.00 . A A . 15 BB9 CA 1 1
8 1545 1 1 16 . CB C 7.778 3.455 2.741 1.00 . A A . 15 BB9 CB 1 1
8 1546 1 1 16 . HB H 8.140 4.007 3.596 1.00 . A A . 15 BB9 HB 1 1
8 1547 1 1 16 . N N 7.843 1.940 0.961 1.00 . A A . 15 BB9 N 1 1
8 1548 1 1 16 . O O 10.538 2.642 3.234 1.00 . A A . 15 BB9 O 1 1
8 1549 1 1 16 . SG S 6.237 3.582 2.069 1.00 . A A . 15 BB9 SG 1 1
8 1550 1 1 17 DHA C C 11.938 -0.431 0.562 1.00 . A A . 16 DHA C 1 1
8 1551 1 1 17 DHA CA C 11.742 0.629 1.539 1.00 . A A . 16 DHA CA 1 1
8 1552 1 1 17 DHA CB C 12.715 0.990 2.364 1.00 . A A . 16 DHA CB 1 1
8 1553 1 1 17 DHA H H 9.782 0.880 0.796 1.00 . A A . 16 DHA H 1 1
8 1554 1 1 17 DHA HB1 H 12.554 1.776 3.083 1.00 . A A . 16 DHA HB1 1 1
8 1555 1 1 17 DHA HB2 H 13.674 0.495 2.316 1.00 . A A . 16 DHA HB2 1 1
8 1556 1 1 17 DHA N N 10.388 1.212 1.492 1.00 . A A . 16 DHA N 1 1
8 1557 1 1 17 DHA O O 10.981 -0.703 -0.162 1.00 . A A . 16 DHA O 1 1
8 1558 1 1 18 DHA C C 14.876 -2.533 -0.340 1.00 . A A . 17 DHA C 1 1
8 1559 1 1 18 DHA CA C 13.475 -2.152 -0.425 1.00 . A A . 17 DHA CA 1 1
8 1560 1 1 18 DHA CB C 12.647 -2.770 -1.255 1.00 . A A . 17 DHA CB 1 1
8 1561 1 1 18 DHA H H 13.820 -0.728 1.093 1.00 . A A . 17 DHA H 1 1
8 1562 1 1 18 DHA HB1 H 11.611 -2.477 -1.309 1.00 . A A . 17 DHA HB1 1 1
8 1563 1 1 18 DHA HB2 H 13.011 -3.569 -1.884 1.00 . A A . 17 DHA HB2 1 1
8 1564 1 1 18 DHA N N 13.121 -1.048 0.487 1.00 . A A . 17 DHA N 1 1
8 1565 1 1 18 DHA O O 15.585 -1.914 0.453 1.00 . A A . 17 DHA O 1 1
8 1566 1 1 19 NH2 HN1 H 16.285 -3.765 -1.048 1.00 . A A . 18 NH2 HN1 1 1
8 1567 1 1 19 NH2 HN2 H 14.731 -3.973 -1.723 1.00 . A A . 18 NH2 HN2 1 1
8 1568 1 1 19 NH2 N N 15.340 -3.513 -1.107 1.00 . A A . 18 NH2 N 1 1
9 1569 1 1 1 QUA C10 C -3.826 -2.550 -2.276 1.00 . A A . 0 QUA C10 1 1
9 1570 1 1 1 QUA C11 C -0.540 -1.180 0.031 1.00 . A A . 0 QUA C11 1 1
9 1571 1 1 1 QUA C13 C -2.286 -3.016 -4.262 1.00 . A A . 0 QUA C13 1 1
9 1572 1 1 1 QUA C14 C -2.184 -4.535 -4.298 1.00 . A A . 0 QUA C14 1 1
9 1573 1 1 1 QUA C2 C -1.720 -1.659 -0.758 1.00 . A A . 0 QUA C2 1 1
9 1574 1 1 1 QUA C3 C -1.474 -2.088 -2.055 1.00 . A A . 0 QUA C3 1 1
9 1575 1 1 1 QUA C4 C -2.539 -2.542 -2.833 1.00 . A A . 0 QUA C4 1 1
9 1576 1 1 1 QUA C5 C -5.008 -3.009 -3.023 1.00 . A A . 0 QUA C5 1 1
9 1577 1 1 1 QUA C6 C -6.125 -3.299 -2.428 1.00 . A A . 0 QUA C6 1 1
9 1578 1 1 1 QUA C7 C -6.290 -3.192 -0.907 1.00 . A A . 0 QUA C7 1 1
9 1579 1 1 1 QUA C8 C -5.357 -2.096 -0.317 1.00 . A A . 0 QUA C8 1 1
9 1580 1 1 1 QUA C9 C -3.978 -2.106 -0.971 1.00 . A A . 0 QUA C9 1 1
9 1581 1 1 1 QUA H13 H -3.107 -2.719 -4.895 1.00 . A A . 0 QUA H13 1 1
9 1582 1 1 1 QUA H141 H -3.094 -4.967 -3.909 1.00 . A A . 0 QUA H141 1 1
9 1583 1 1 1 QUA H142 H -1.348 -4.853 -3.693 1.00 . A A . 0 QUA H142 1 1
9 1584 1 1 1 QUA H143 H -2.036 -4.862 -5.316 1.00 . A A . 0 QUA H143 1 1
9 1585 1 1 1 QUA H15 H -0.550 -3.144 -5.190 1.00 . A A . 0 QUA H15 1 1
9 1586 1 1 1 QUA H16 H -5.947 -0.569 -1.417 1.00 . A A . 0 QUA H16 1 1
9 1587 1 1 1 QUA HC3 H -0.471 -2.069 -2.458 1.00 . A A . 0 QUA HC3 1 1
9 1588 1 1 1 QUA HC5 H -4.950 -3.103 -4.095 1.00 . A A . 0 QUA HC5 1 1
9 1589 1 1 1 QUA HC6 H -6.963 -3.630 -3.023 1.00 . A A . 0 QUA HC6 1 1
9 1590 1 1 1 QUA HC71 H -7.313 -2.941 -0.673 1.00 . A A . 0 QUA HC71 1 1
9 1591 1 1 1 QUA HC8 H -5.249 -2.282 0.742 1.00 . A A . 0 QUA HC8 1 1
9 1592 1 1 1 QUA N1 N -2.956 -1.657 -0.190 1.00 . A A . 0 QUA N1 1 1
9 1593 1 1 1 QUA O12 O 0.605 -1.157 -0.423 1.00 . A A . 0 QUA O12 1 1
9 1594 1 1 1 QUA O15 O -1.078 -2.452 -4.788 1.00 . A A . 0 QUA O15 1 1
9 1595 1 1 1 QUA O16 O -5.973 -0.815 -0.489 1.00 . A A . 0 QUA O16 1 1
9 1596 1 1 2 ILE C C -5.151 -4.914 1.954 1.00 . A A . 1 ILE C 1 1
9 1597 1 1 2 ILE CA C -6.373 -4.699 1.082 1.00 . A A . 1 ILE CA 1 1
9 1598 1 1 2 ILE CB C -7.356 -5.872 1.284 1.00 . A A . 1 ILE CB 1 1
9 1599 1 1 2 ILE CD1 C -7.637 -8.383 0.907 1.00 . A A . 1 ILE CD1 1 1
9 1600 1 1 2 ILE CG1 C -6.828 -7.140 0.600 1.00 . A A . 1 ILE CG1 1 1
9 1601 1 1 2 ILE CG2 C -8.731 -5.502 0.745 1.00 . A A . 1 ILE CG2 1 1
9 1602 1 1 2 ILE H H -5.036 -4.734 -0.456 1.00 . A A . 1 ILE H 1 1
9 1603 1 1 2 ILE HA H -6.857 -3.794 1.400 1.00 . A A . 1 ILE HA 1 1
9 1604 1 1 2 ILE HB H -7.450 -6.054 2.344 1.00 . A A . 1 ILE HB 1 1
9 1605 1 1 2 ILE HD11 H -7.727 -8.499 1.977 1.00 . A A . 1 ILE HD11 1 1
9 1606 1 1 2 ILE HD12 H -7.141 -9.247 0.492 1.00 . A A . 1 ILE HD12 1 1
9 1607 1 1 2 ILE HD13 H -8.621 -8.290 0.471 1.00 . A A . 1 ILE HD13 1 1
9 1608 1 1 2 ILE HG12 H -6.840 -6.997 -0.469 1.00 . A A . 1 ILE HG12 1 1
9 1609 1 1 2 ILE HG13 H -5.812 -7.319 0.922 1.00 . A A . 1 ILE HG13 1 1
9 1610 1 1 2 ILE HG21 H -9.043 -4.560 1.171 1.00 . A A . 1 ILE HG21 1 1
9 1611 1 1 2 ILE HG22 H -9.442 -6.269 1.013 1.00 . A A . 1 ILE HG22 1 1
9 1612 1 1 2 ILE HG23 H -8.685 -5.412 -0.330 1.00 . A A . 1 ILE HG23 1 1
9 1613 1 1 2 ILE N N -5.991 -4.546 -0.354 1.00 . A A . 1 ILE N 1 1
9 1614 1 1 2 ILE O O -5.217 -4.790 3.177 1.00 . A A . 1 ILE O 1 1
9 1615 1 1 3 ALA C C -1.633 -5.656 1.060 1.00 . A A . 2 ALA C 1 1
9 1616 1 1 3 ALA CA C -2.802 -5.533 2.028 1.00 . A A . 2 ALA CA 1 1
9 1617 1 1 3 ALA CB C -2.978 -6.811 2.830 1.00 . A A . 2 ALA CB 1 1
9 1618 1 1 3 ALA H H -4.033 -5.261 0.335 1.00 . A A . 2 ALA H 1 1
9 1619 1 1 3 ALA HA H -2.606 -4.726 2.718 1.00 . A A . 2 ALA HA 1 1
9 1620 1 1 3 ALA HB1 H -3.886 -6.740 3.413 1.00 . A A . 2 ALA HB1 1 1
9 1621 1 1 3 ALA HB2 H -2.135 -6.944 3.489 1.00 . A A . 2 ALA HB2 1 1
9 1622 1 1 3 ALA HB3 H -3.050 -7.650 2.156 1.00 . A A . 2 ALA HB3 1 1
9 1623 1 1 3 ALA N N -4.031 -5.230 1.314 1.00 . A A . 2 ALA N 1 1
9 1624 1 1 3 ALA O O -1.650 -6.494 0.158 1.00 . A A . 2 ALA O 1 1
9 1625 1 1 4 DHA C C 1.531 -3.723 0.937 1.00 . A A . 3 DHA C 1 1
9 1626 1 1 4 DHA CA C 0.522 -4.591 0.362 1.00 . A A . 3 DHA CA 1 1
9 1627 1 1 4 DHA CB C 0.660 -5.086 -0.860 1.00 . A A . 3 DHA CB 1 1
9 1628 1 1 4 DHA H H -0.625 -4.314 2.105 1.00 . A A . 3 DHA H 1 1
9 1629 1 1 4 DHA HB1 H -0.104 -5.719 -1.281 1.00 . A A . 3 DHA HB1 1 1
9 1630 1 1 4 DHA HB2 H 1.538 -4.846 -1.442 1.00 . A A . 3 DHA HB2 1 1
9 1631 1 1 4 DHA N N -0.617 -4.817 1.264 1.00 . A A . 3 DHA N 1 1
9 1632 1 1 4 DHA O O 1.332 -3.302 2.074 1.00 . A A . 3 DHA O 1 1
9 1633 1 1 5 ALA C C 3.939 -1.501 -0.498 1.00 . A A . 4 ALA C 1 1
9 1634 1 1 5 ALA CA C 3.549 -2.397 0.669 1.00 . A A . 4 ALA CA 1 1
9 1635 1 1 5 ALA CB C 4.772 -3.059 1.280 1.00 . A A . 4 ALA CB 1 1
9 1636 1 1 5 ALA H H 2.760 -3.863 -0.627 1.00 . A A . 4 ALA H 1 1
9 1637 1 1 5 ALA HA H 3.070 -1.795 1.430 1.00 . A A . 4 ALA HA 1 1
9 1638 1 1 5 ALA HB1 H 5.286 -3.631 0.523 1.00 . A A . 4 ALA HB1 1 1
9 1639 1 1 5 ALA HB2 H 4.459 -3.717 2.079 1.00 . A A . 4 ALA HB2 1 1
9 1640 1 1 5 ALA HB3 H 5.434 -2.302 1.674 1.00 . A A . 4 ALA HB3 1 1
9 1641 1 1 5 ALA N N 2.601 -3.406 0.224 1.00 . A A . 4 ALA N 1 1
9 1642 1 1 5 ALA O O 4.552 -1.968 -1.457 1.00 . A A . 4 ALA O 1 1
9 1643 1 1 6 SER C C 2.651 0.358 -2.593 1.00 . A A . 5 SER C 1 1
9 1644 1 1 6 SER CA C 3.672 0.702 -1.612 1.00 . A A . 5 SER CA 1 1
9 1645 1 1 6 SER CB C 5.109 0.706 -2.211 1.00 . A A . 5 SER CB 1 1
9 1646 1 1 6 SER H H 3.203 0.117 0.440 1.00 . A A . 5 SER H 1 1
9 1647 1 1 6 SER HB2 H 5.324 -0.249 -2.663 1.00 . A A . 5 SER HB2 1 1
9 1648 1 1 6 SER HB3 H 5.186 1.482 -2.959 1.00 . A A . 5 SER HB3 1 1
9 1649 1 1 6 SER N N 3.568 -0.218 -0.413 1.00 . A A . 5 SER N 1 1
9 1650 1 1 7 . C C -0.641 0.669 -3.940 1.00 . A A . 6 BB9 C 1 1
9 1651 1 1 7 . CA C 0.736 0.304 -3.670 1.00 . A A . 6 BB9 CA 1 1
9 1652 1 1 7 . CB C 1.452 -0.646 -4.457 1.00 . A A . 6 BB9 CB 1 1
9 1653 1 1 7 . HB H 1.065 -1.178 -5.312 1.00 . A A . 6 BB9 HB 1 1
9 1654 1 1 7 . N N 1.446 0.827 -2.651 1.00 . A A . 6 BB9 N 1 1
9 1655 1 1 7 . O O -1.314 0.225 -4.870 1.00 . A A . 6 BB9 O 1 1
9 1656 1 1 7 . SG S 3.005 -0.797 -3.823 1.00 . A A . 6 BB9 SG 1 1
9 1657 1 1 8 THR C C -2.528 3.551 -2.911 1.00 . A A . 7 THR C 1 1
9 1658 1 1 8 THR CA C -2.488 2.040 -3.119 1.00 . A A . 7 THR CA 1 1
9 1659 1 1 8 THR CB C -3.384 1.360 -2.064 1.00 . A A . 7 THR CB 1 1
9 1660 1 1 8 THR CG2 C -2.835 1.566 -0.659 1.00 . A A . 7 THR CG2 1 1
9 1661 1 1 8 THR H H -0.530 1.859 -2.337 1.00 . A A . 7 THR H 1 1
9 1662 1 1 8 THR HA H -2.882 1.811 -4.098 1.00 . A A . 7 THR HA 1 1
9 1663 1 1 8 THR HB H -3.412 0.301 -2.270 1.00 . A A . 7 THR HB 1 1
9 1664 1 1 8 THR HG1 H -4.785 2.664 -1.587 1.00 . A A . 7 THR HG1 1 1
9 1665 1 1 8 THR HG21 H -1.782 1.327 -0.645 1.00 . A A . 7 THR HG21 1 1
9 1666 1 1 8 THR HG22 H -3.359 0.921 0.030 1.00 . A A . 7 THR HG22 1 1
9 1667 1 1 8 THR HG23 H -2.975 2.596 -0.363 1.00 . A A . 7 THR HG23 1 1
9 1668 1 1 8 THR N N -1.117 1.542 -3.054 1.00 . A A . 7 THR N 1 1
9 1669 1 1 8 THR O O -1.526 4.164 -2.545 1.00 . A A . 7 THR O 1 1
9 1670 1 1 8 THR OG1 O -4.716 1.883 -2.140 1.00 . A A . 7 THR OG1 1 1
9 1671 1 1 9 DBU C C -4.875 5.949 -1.894 1.00 . A A . 8 DBU C 1 1
9 1672 1 1 9 DBU CA C -3.953 5.583 -2.997 1.00 . A A . 8 DBU CA 1 1
9 1673 1 1 9 DBU CB C -3.424 6.527 -3.773 1.00 . A A . 8 DBU CB 1 1
9 1674 1 1 9 DBU CG C -2.464 6.219 -4.933 1.00 . A A . 8 DBU CG 1 1
9 1675 1 1 9 DBU HG1 H -2.230 7.133 -5.458 1.00 . A A . 8 DBU HG1 1 1
9 1676 1 1 9 DBU HG2 H -2.932 5.523 -5.614 1.00 . A A . 8 DBU HG2 1 1
9 1677 1 1 9 DBU HG3 H -1.555 5.784 -4.543 1.00 . A A . 8 DBU HG3 1 1
9 1678 1 1 9 DBU N N -3.693 4.148 -3.145 1.00 . A A . 8 DBU N 1 1
9 1679 1 1 10 . C C -6.312 4.998 1.234 1.00 . A A . 9 DCY C 1 1
9 1680 1 1 10 . CA C -6.308 5.697 -0.111 1.00 . A A . 9 DCY CA 1 1
9 1681 1 1 10 . CB C -5.859 7.147 0.048 1.00 . A A . 9 DCY CB 1 1
9 1682 1 1 10 . HA H -7.315 5.701 -0.495 1.00 . A A . 9 DCY HA 1 1
9 1683 1 1 10 . HB2 H -6.695 7.766 0.355 1.00 . A A . 9 DCY HB2 1 1
9 1684 1 1 10 . HB3 H -5.047 7.220 0.750 1.00 . A A . 9 DCY HB3 1 1
9 1685 1 1 10 . N N -5.433 5.063 -1.111 1.00 . A A . 9 DCY N 1 1
9 1686 1 1 10 . O O -6.516 5.675 2.243 1.00 . A A . 9 DCY O 1 1
9 1687 1 1 10 . SG S -5.275 7.606 -1.587 1.00 . A A . 9 DCY SG 1 1
9 1688 1 1 11 . C C -4.933 3.023 3.329 1.00 . A A . 10 TS9 C 1 1
9 1689 1 1 11 . CA C -6.227 2.932 2.515 1.00 . A A . 10 TS9 CA 1 1
9 1690 1 1 11 . CB C -6.627 1.442 2.235 1.00 . A A . 10 TS9 CB 1 1
9 1691 1 1 11 . CD1 C -8.555 0.113 1.065 1.00 . A A . 10 TS9 CD1 1 1
9 1692 1 1 11 . CG1 C -7.902 1.466 1.320 1.00 . A A . 10 TS9 CG1 1 1
9 1693 1 1 11 . CG2 C -6.906 0.715 3.514 1.00 . A A . 10 TS9 CG2 1 1
9 1694 1 1 11 . H H -5.849 3.214 0.448 1.00 . A A . 10 TS9 H 1 1
9 1695 1 1 11 . HA H -7.021 3.395 3.083 1.00 . A A . 10 TS9 HA 1 1
9 1696 1 1 11 . HD11 H -9.201 0.182 0.202 1.00 . A A . 10 TS9 HD11 1 1
9 1697 1 1 11 . HD12 H -9.139 -0.172 1.928 1.00 . A A . 10 TS9 HD12 1 1
9 1698 1 1 11 . HD13 H -7.793 -0.629 0.887 1.00 . A A . 10 TS9 HD13 1 1
9 1699 1 1 11 . HD2 H -8.660 3.237 1.752 1.00 . A A . 10 TS9 HD2 1 1
9 1700 1 1 11 . HG1 H -7.648 1.899 0.365 1.00 . A A . 10 TS9 HG1 1 1
9 1701 1 1 11 . HG21 H -7.129 -0.319 3.300 1.00 . A A . 10 TS9 HG21 1 1
9 1702 1 1 11 . HG22 H -7.750 1.171 4.010 1.00 . A A . 10 TS9 HG22 1 1
9 1703 1 1 11 . HG23 H -6.041 0.766 4.158 1.00 . A A . 10 TS9 HG23 1 1
9 1704 1 1 11 . HG3 H -5.056 0.277 2.159 1.00 . A A . 10 TS9 HG3 1 1
9 1705 1 1 11 . N N -6.098 3.684 1.271 1.00 . A A . 10 TS9 N 1 1
9 1706 1 1 11 . OD2 O -8.847 2.322 1.976 1.00 . A A . 10 TS9 OD2 1 1
9 1707 1 1 11 . OG3 O -5.571 0.802 1.542 1.00 . A A . 10 TS9 OG3 1 1
9 1708 1 1 12 . C C -1.458 2.330 3.819 1.00 . A A . 11 BB9 C 1 1
9 1709 1 1 12 . CA C -2.837 2.768 3.923 1.00 . A A . 11 BB9 CA 1 1
9 1710 1 1 12 . CB C -3.302 3.515 5.049 1.00 . A A . 11 BB9 CB 1 1
9 1711 1 1 12 . HB H -2.703 3.814 5.897 1.00 . A A . 11 BB9 HB 1 1
9 1712 1 1 12 . N N -3.787 2.518 2.989 1.00 . A A . 11 BB9 N 1 1
9 1713 1 1 12 . O O -0.596 2.567 4.667 1.00 . A A . 11 BB9 O 1 1
9 1714 1 1 12 . SG S -4.936 3.851 4.835 1.00 . A A . 11 BB9 SG 1 1
9 1715 1 1 13 THR C C 0.760 1.887 1.250 1.00 . A A . 12 THR C 1 1
9 1716 1 1 13 THR CA C 0.153 1.152 2.431 1.00 . A A . 12 THR CA 1 1
9 1717 1 1 13 THR CB C 0.192 -0.369 2.184 1.00 . A A . 12 THR CB 1 1
9 1718 1 1 13 THR CG2 C -0.010 -1.135 3.473 1.00 . A A . 12 THR CG2 1 1
9 1719 1 1 13 THR H H -1.921 1.442 2.082 1.00 . A A . 12 THR H 1 1
9 1720 1 1 13 THR HA H 0.755 1.349 3.305 1.00 . A A . 12 THR HA 1 1
9 1721 1 1 13 THR HB H 1.157 -0.636 1.774 1.00 . A A . 12 THR HB 1 1
9 1722 1 1 13 THR HG21 H -0.730 -0.621 4.090 1.00 . A A . 12 THR HG21 1 1
9 1723 1 1 13 THR HG22 H 0.936 -1.198 3.993 1.00 . A A . 12 THR HG22 1 1
9 1724 1 1 13 THR HG23 H -0.365 -2.128 3.248 1.00 . A A . 12 THR HG23 1 1
9 1725 1 1 13 THR N N -1.198 1.634 2.713 1.00 . A A . 12 THR N 1 1
9 1726 1 1 13 THR OG1 O -0.890 -0.780 1.255 1.00 . A A . 12 THR OG1 1 1
9 1727 1 1 14 . C C 3.475 2.161 -1.057 1.00 . A A . 13 BB9 C 1 1
9 1728 1 1 14 . CA C 2.192 2.387 -0.317 1.00 . A A . 13 BB9 CA 1 1
9 1729 1 1 14 . CB C 1.213 3.398 -0.581 1.00 . A A . 13 BB9 CB 1 1
9 1730 1 1 14 . HB H 1.270 4.144 -1.361 1.00 . A A . 13 BB9 HB 1 1
9 1731 1 1 14 . N N 1.887 1.578 0.710 1.00 . A A . 13 BB9 N 1 1
9 1732 1 1 14 . SG S -0.043 3.227 0.531 1.00 . A A . 13 BB9 SG 1 1
9 1733 1 1 15 . C C 6.645 2.431 0.872 1.00 . A A . 14 MH6 C 1 1
9 1734 1 1 15 . CA C 5.675 1.983 -0.149 1.00 . A A . 14 MH6 CA 1 1
9 1735 1 1 15 . CB C 6.139 0.975 -1.117 1.00 . A A . 14 MH6 CB 1 1
9 1736 1 1 15 . HB2 H 6.336 0.051 -0.596 1.00 . A A . 14 MH6 HB2 1 1
9 1737 1 1 15 . HB3 H 7.052 1.318 -1.585 1.00 . A A . 14 MH6 HB3 1 1
9 1738 1 1 15 . N N 4.514 2.532 -0.085 1.00 . A A . 14 MH6 N 1 1
9 1739 1 1 16 . C C 9.889 2.220 2.335 1.00 . A A . 15 BB9 C 1 1
9 1740 1 1 16 . CA C 8.520 2.551 1.992 1.00 . A A . 15 BB9 CA 1 1
9 1741 1 1 16 . CB C 7.765 3.530 2.714 1.00 . A A . 15 BB9 CB 1 1
9 1742 1 1 16 . HB H 8.119 4.104 3.555 1.00 . A A . 15 BB9 HB 1 1
9 1743 1 1 16 . N N 7.847 1.968 0.974 1.00 . A A . 15 BB9 N 1 1
9 1744 1 1 16 . O O 10.520 2.746 3.250 1.00 . A A . 15 BB9 O 1 1
9 1745 1 1 16 . SG S 6.230 3.634 2.027 1.00 . A A . 15 BB9 SG 1 1
9 1746 1 1 17 DHA C C 11.966 -0.396 0.693 1.00 . A A . 16 DHA C 1 1
9 1747 1 1 17 DHA CA C 11.756 0.702 1.623 1.00 . A A . 16 DHA CA 1 1
9 1748 1 1 17 DHA CB C 12.725 1.113 2.429 1.00 . A A . 16 DHA CB 1 1
9 1749 1 1 17 DHA H H 9.795 0.900 0.866 1.00 . A A . 16 DHA H 1 1
9 1750 1 1 17 DHA HB1 H 12.554 1.928 3.113 1.00 . A A . 16 DHA HB1 1 1
9 1751 1 1 17 DHA HB2 H 13.690 0.630 2.402 1.00 . A A . 16 DHA HB2 1 1
9 1752 1 1 17 DHA N N 10.393 1.264 1.551 1.00 . A A . 16 DHA N 1 1
9 1753 1 1 17 DHA O O 11.015 -0.714 -0.020 1.00 . A A . 16 DHA O 1 1
9 1754 1 1 18 DHA C C 14.910 -2.560 -0.015 1.00 . A A . 17 DHA C 1 1
9 1755 1 1 18 DHA CA C 13.542 -2.119 -0.228 1.00 . A A . 17 DHA CA 1 1
9 1756 1 1 18 DHA CB C 12.767 -2.702 -1.133 1.00 . A A . 17 DHA CB 1 1
9 1757 1 1 18 DHA H H 13.837 -0.667 1.272 1.00 . A A . 17 DHA H 1 1
9 1758 1 1 18 DHA HB1 H 11.754 -2.364 -1.278 1.00 . A A . 17 DHA HB1 1 1
9 1759 1 1 18 DHA HB2 H 13.153 -3.516 -1.726 1.00 . A A . 17 DHA HB2 1 1
9 1760 1 1 18 DHA N N 13.156 -1.002 0.653 1.00 . A A . 17 DHA N 1 1
9 1761 1 1 18 DHA O O 15.568 -1.973 0.845 1.00 . A A . 17 DHA O 1 1
9 1762 1 1 19 NH2 HN1 H 16.323 -3.854 -0.589 1.00 . A A . 18 NH2 HN1 1 1
9 1763 1 1 19 NH2 HN2 H 14.833 -3.993 -1.409 1.00 . A A . 18 NH2 HN2 1 1
9 1764 1 1 19 NH2 N N 15.401 -3.562 -0.738 1.00 . A A . 18 NH2 N 1 1
10 1765 1 1 1 QUA C10 C -3.859 -2.529 -2.249 1.00 . A A . 0 QUA C10 1 1
10 1766 1 1 1 QUA C11 C -0.555 -1.173 0.042 1.00 . A A . 0 QUA C11 1 1
10 1767 1 1 1 QUA C13 C -2.353 -2.899 -4.281 1.00 . A A . 0 QUA C13 1 1
10 1768 1 1 1 QUA C14 C -2.276 -4.416 -4.376 1.00 . A A . 0 QUA C14 1 1
10 1769 1 1 1 QUA C2 C -1.740 -1.649 -0.742 1.00 . A A . 0 QUA C2 1 1
10 1770 1 1 1 QUA C3 C -1.511 -2.029 -2.058 1.00 . A A . 0 QUA C3 1 1
10 1771 1 1 1 QUA C4 C -2.583 -2.476 -2.829 1.00 . A A . 0 QUA C4 1 1
10 1772 1 1 1 QUA C5 C -5.045 -2.982 -2.990 1.00 . A A . 0 QUA C5 1 1
10 1773 1 1 1 QUA C6 C -6.147 -3.307 -2.390 1.00 . A A . 0 QUA C6 1 1
10 1774 1 1 1 QUA C7 C -6.295 -3.247 -0.865 1.00 . A A . 0 QUA C7 1 1
10 1775 1 1 1 QUA C8 C -5.356 -2.173 -0.244 1.00 . A A . 0 QUA C8 1 1
10 1776 1 1 1 QUA C9 C -3.993 -2.133 -0.928 1.00 . A A . 0 QUA C9 1 1
10 1777 1 1 1 QUA H13 H -3.176 -2.562 -4.891 1.00 . A A . 0 QUA H13 1 1
10 1778 1 1 1 QUA H141 H -3.177 -4.851 -3.973 1.00 . A A . 0 QUA H141 1 1
10 1779 1 1 1 QUA H142 H -1.423 -4.770 -3.815 1.00 . A A . 0 QUA H142 1 1
10 1780 1 1 1 QUA H143 H -2.169 -4.706 -5.412 1.00 . A A . 0 QUA H143 1 1
10 1781 1 1 1 QUA H15 H -1.191 -2.288 -5.754 1.00 . A A . 0 QUA H15 1 1
10 1782 1 1 1 QUA H16 H -6.752 -0.951 -0.911 1.00 . A A . 0 QUA H16 1 1
10 1783 1 1 1 QUA HC3 H -0.518 -1.977 -2.478 1.00 . A A . 0 QUA HC3 1 1
10 1784 1 1 1 QUA HC5 H -5.000 -3.043 -4.067 1.00 . A A . 0 QUA HC5 1 1
10 1785 1 1 1 QUA HC6 H -6.989 -3.630 -2.984 1.00 . A A . 0 QUA HC6 1 1
10 1786 1 1 1 QUA HC71 H -7.315 -3.003 -0.612 1.00 . A A . 0 QUA HC71 1 1
10 1787 1 1 1 QUA HC8 H -5.221 -2.413 0.802 1.00 . A A . 0 QUA HC8 1 1
10 1788 1 1 1 QUA N1 N -2.963 -1.691 -0.151 1.00 . A A . 0 QUA N1 1 1
10 1789 1 1 1 QUA O12 O 0.587 -1.154 -0.417 1.00 . A A . 0 QUA O12 1 1
10 1790 1 1 1 QUA O15 O -1.142 -2.333 -4.796 1.00 . A A . 0 QUA O15 1 1
10 1791 1 1 1 QUA O16 O -5.987 -0.892 -0.334 1.00 . A A . 0 QUA O16 1 1
10 1792 1 1 2 ILE C C -5.130 -5.116 1.912 1.00 . A A . 1 ILE C 1 1
10 1793 1 1 2 ILE CA C -6.358 -4.815 1.074 1.00 . A A . 1 ILE CA 1 1
10 1794 1 1 2 ILE CB C -7.390 -5.952 1.248 1.00 . A A . 1 ILE CB 1 1
10 1795 1 1 2 ILE CD1 C -7.784 -8.436 0.807 1.00 . A A . 1 ILE CD1 1 1
10 1796 1 1 2 ILE CG1 C -6.917 -7.225 0.535 1.00 . A A . 1 ILE CG1 1 1
10 1797 1 1 2 ILE CG2 C -8.748 -5.511 0.721 1.00 . A A . 1 ILE CG2 1 1
10 1798 1 1 2 ILE H H -5.044 -4.811 -0.484 1.00 . A A . 1 ILE H 1 1
10 1799 1 1 2 ILE HA H -6.796 -3.904 1.436 1.00 . A A . 1 ILE HA 1 1
10 1800 1 1 2 ILE HB H -7.490 -6.155 2.304 1.00 . A A . 1 ILE HB 1 1
10 1801 1 1 2 ILE HD11 H -7.885 -8.574 1.873 1.00 . A A . 1 ILE HD11 1 1
10 1802 1 1 2 ILE HD12 H -7.327 -9.312 0.372 1.00 . A A . 1 ILE HD12 1 1
10 1803 1 1 2 ILE HD13 H -8.760 -8.286 0.369 1.00 . A A . 1 ILE HD13 1 1
10 1804 1 1 2 ILE HG12 H -6.916 -7.054 -0.531 1.00 . A A . 1 ILE HG12 1 1
10 1805 1 1 2 ILE HG13 H -5.912 -7.459 0.856 1.00 . A A . 1 ILE HG13 1 1
10 1806 1 1 2 ILE HG21 H -9.035 -4.583 1.195 1.00 . A A . 1 ILE HG21 1 1
10 1807 1 1 2 ILE HG22 H -9.485 -6.269 0.942 1.00 . A A . 1 ILE HG22 1 1
10 1808 1 1 2 ILE HG23 H -8.691 -5.366 -0.348 1.00 . A A . 1 ILE HG23 1 1
10 1809 1 1 2 ILE N N -5.997 -4.622 -0.361 1.00 . A A . 1 ILE N 1 1
10 1810 1 1 2 ILE O O -5.193 -5.129 3.142 1.00 . A A . 1 ILE O 1 1
10 1811 1 1 3 ALA C C -1.616 -5.778 0.923 1.00 . A A . 2 ALA C 1 1
10 1812 1 1 3 ALA CA C -2.780 -5.740 1.907 1.00 . A A . 2 ALA CA 1 1
10 1813 1 1 3 ALA CB C -2.969 -7.092 2.572 1.00 . A A . 2 ALA CB 1 1
10 1814 1 1 3 ALA H H -4.011 -5.255 0.262 1.00 . A A . 2 ALA H 1 1
10 1815 1 1 3 ALA HA H -2.569 -5.011 2.676 1.00 . A A . 2 ALA HA 1 1
10 1816 1 1 3 ALA HB1 H -3.860 -7.064 3.183 1.00 . A A . 2 ALA HB1 1 1
10 1817 1 1 3 ALA HB2 H -2.113 -7.314 3.189 1.00 . A A . 2 ALA HB2 1 1
10 1818 1 1 3 ALA HB3 H -3.079 -7.851 1.814 1.00 . A A . 2 ALA HB3 1 1
10 1819 1 1 3 ALA N N -4.010 -5.349 1.237 1.00 . A A . 2 ALA N 1 1
10 1820 1 1 3 ALA O O -1.630 -6.554 -0.033 1.00 . A A . 2 ALA O 1 1
10 1821 1 1 4 DHA C C 1.509 -3.769 0.909 1.00 . A A . 3 DHA C 1 1
10 1822 1 1 4 DHA CA C 0.549 -4.676 0.307 1.00 . A A . 3 DHA CA 1 1
10 1823 1 1 4 DHA CB C 0.741 -5.167 -0.909 1.00 . A A . 3 DHA CB 1 1
10 1824 1 1 4 DHA H H -0.642 -4.462 2.032 1.00 . A A . 3 DHA H 1 1
10 1825 1 1 4 DHA HB1 H 0.013 -5.826 -1.352 1.00 . A A . 3 DHA HB1 1 1
10 1826 1 1 4 DHA HB2 H 1.626 -4.895 -1.466 1.00 . A A . 3 DHA HB2 1 1
10 1827 1 1 4 DHA N N -0.609 -4.941 1.177 1.00 . A A . 3 DHA N 1 1
10 1828 1 1 4 DHA O O 1.258 -3.347 2.036 1.00 . A A . 3 DHA O 1 1
10 1829 1 1 5 ALA C C 3.915 -1.502 -0.465 1.00 . A A . 4 ALA C 1 1
10 1830 1 1 5 ALA CA C 3.503 -2.390 0.701 1.00 . A A . 4 ALA CA 1 1
10 1831 1 1 5 ALA CB C 4.721 -3.010 1.366 1.00 . A A . 4 ALA CB 1 1
10 1832 1 1 5 ALA H H 2.802 -3.894 -0.606 1.00 . A A . 4 ALA H 1 1
10 1833 1 1 5 ALA HA H 2.981 -1.791 1.434 1.00 . A A . 4 ALA HA 1 1
10 1834 1 1 5 ALA HB1 H 5.271 -3.591 0.641 1.00 . A A . 4 ALA HB1 1 1
10 1835 1 1 5 ALA HB2 H 4.399 -3.652 2.173 1.00 . A A . 4 ALA HB2 1 1
10 1836 1 1 5 ALA HB3 H 5.354 -2.228 1.758 1.00 . A A . 4 ALA HB3 1 1
10 1837 1 1 5 ALA N N 2.598 -3.430 0.233 1.00 . A A . 4 ALA N 1 1
10 1838 1 1 5 ALA O O 4.528 -1.979 -1.419 1.00 . A A . 4 ALA O 1 1
10 1839 1 1 6 SER C C 2.672 0.361 -2.573 1.00 . A A . 5 SER C 1 1
10 1840 1 1 6 SER CA C 3.687 0.700 -1.586 1.00 . A A . 5 SER CA 1 1
10 1841 1 1 6 SER CB C 5.127 0.687 -2.176 1.00 . A A . 5 SER CB 1 1
10 1842 1 1 6 SER H H 3.206 0.131 0.468 1.00 . A A . 5 SER H 1 1
10 1843 1 1 6 SER HB2 H 5.336 -0.273 -2.619 1.00 . A A . 5 SER HB2 1 1
10 1844 1 1 6 SER HB3 H 5.217 1.456 -2.929 1.00 . A A . 5 SER HB3 1 1
10 1845 1 1 6 SER N N 3.565 -0.213 -0.384 1.00 . A A . 5 SER N 1 1
10 1846 1 1 7 . C C -0.604 0.699 -3.952 1.00 . A A . 6 BB9 C 1 1
10 1847 1 1 7 . CA C 0.765 0.320 -3.666 1.00 . A A . 6 BB9 CA 1 1
10 1848 1 1 7 . CB C 1.480 -0.642 -4.442 1.00 . A A . 6 BB9 CB 1 1
10 1849 1 1 7 . HB H 1.094 -1.176 -5.298 1.00 . A A . 6 BB9 HB 1 1
10 1850 1 1 7 . N N 1.472 0.842 -2.644 1.00 . A A . 6 BB9 N 1 1
10 1851 1 1 7 . O O -1.264 0.274 -4.901 1.00 . A A . 6 BB9 O 1 1
10 1852 1 1 7 . SG S 3.025 -0.805 -3.793 1.00 . A A . 6 BB9 SG 1 1
10 1853 1 1 8 THR C C -2.515 3.555 -2.898 1.00 . A A . 7 THR C 1 1
10 1854 1 1 8 THR CA C -2.464 2.048 -3.130 1.00 . A A . 7 THR CA 1 1
10 1855 1 1 8 THR CB C -3.377 1.346 -2.103 1.00 . A A . 7 THR CB 1 1
10 1856 1 1 8 THR CG2 C -2.880 1.566 -0.679 1.00 . A A . 7 THR CG2 1 1
10 1857 1 1 8 THR H H -0.518 1.855 -2.322 1.00 . A A . 7 THR H 1 1
10 1858 1 1 8 THR HA H -2.842 1.834 -4.119 1.00 . A A . 7 THR HA 1 1
10 1859 1 1 8 THR HB H -3.372 0.285 -2.309 1.00 . A A . 7 THR HB 1 1
10 1860 1 1 8 THR HG1 H -5.262 1.453 -1.531 1.00 . A A . 7 THR HG1 1 1
10 1861 1 1 8 THR HG21 H -3.056 2.591 -0.389 1.00 . A A . 7 THR HG21 1 1
10 1862 1 1 8 THR HG22 H -1.822 1.354 -0.631 1.00 . A A . 7 THR HG22 1 1
10 1863 1 1 8 THR HG23 H -3.409 0.907 -0.008 1.00 . A A . 7 THR HG23 1 1
10 1864 1 1 8 THR N N -1.094 1.552 -3.054 1.00 . A A . 7 THR N 1 1
10 1865 1 1 8 THR O O -1.530 4.162 -2.476 1.00 . A A . 7 THR O 1 1
10 1866 1 1 8 THR OG1 O -4.717 1.835 -2.223 1.00 . A A . 7 THR OG1 1 1
10 1867 1 1 9 DBU C C -4.895 5.929 -1.935 1.00 . A A . 8 DBU C 1 1
10 1868 1 1 9 DBU CA C -3.943 5.585 -3.019 1.00 . A A . 8 DBU CA 1 1
10 1869 1 1 9 DBU CB C -3.404 6.541 -3.771 1.00 . A A . 8 DBU CB 1 1
10 1870 1 1 9 DBU CG C -2.413 6.255 -4.911 1.00 . A A . 8 DBU CG 1 1
10 1871 1 1 9 DBU HG1 H -2.114 7.186 -5.370 1.00 . A A . 8 DBU HG1 1 1
10 1872 1 1 9 DBU HG2 H -2.886 5.626 -5.650 1.00 . A A . 8 DBU HG2 1 1
10 1873 1 1 9 DBU HG3 H -1.542 5.752 -4.514 1.00 . A A . 8 DBU HG3 1 1
10 1874 1 1 9 DBU N N -3.669 4.152 -3.176 1.00 . A A . 8 DBU N 1 1
10 1875 1 1 10 . C C -6.283 4.989 1.214 1.00 . A A . 9 DCY C 1 1
10 1876 1 1 10 . CA C -6.326 5.640 -0.155 1.00 . A A . 9 DCY CA 1 1
10 1877 1 1 10 . CB C -5.988 7.125 -0.047 1.00 . A A . 9 DCY CB 1 1
10 1878 1 1 10 . HA H -7.330 5.554 -0.539 1.00 . A A . 9 DCY HA 1 1
10 1879 1 1 10 . HB2 H -6.874 7.694 0.218 1.00 . A A . 9 DCY HB2 1 1
10 1880 1 1 10 . HB3 H -5.200 7.288 0.668 1.00 . A A . 9 DCY HB3 1 1
10 1881 1 1 10 . N N -5.405 5.036 -1.129 1.00 . A A . 9 DCY N 1 1
10 1882 1 1 10 . O O -6.398 5.709 2.207 1.00 . A A . 9 DCY O 1 1
10 1883 1 1 10 . SG S -5.402 7.567 -1.686 1.00 . A A . 9 DCY SG 1 1
10 1884 1 1 11 . C C -4.928 3.070 3.349 1.00 . A A . 10 TS9 C 1 1
10 1885 1 1 11 . CA C -6.236 2.961 2.561 1.00 . A A . 10 TS9 CA 1 1
10 1886 1 1 11 . CB C -6.653 1.466 2.340 1.00 . A A . 10 TS9 CB 1 1
10 1887 1 1 11 . CD1 C -8.606 0.111 1.239 1.00 . A A . 10 TS9 CD1 1 1
10 1888 1 1 11 . CG1 C -7.958 1.471 1.465 1.00 . A A . 10 TS9 CG1 1 1
10 1889 1 1 11 . CG2 C -6.897 0.782 3.650 1.00 . A A . 10 TS9 CG2 1 1
10 1890 1 1 11 . H H -5.929 3.162 0.472 1.00 . A A . 10 TS9 H 1 1
10 1891 1 1 11 . HA H -7.017 3.452 3.124 1.00 . A A . 10 TS9 HA 1 1
10 1892 1 1 11 . HD11 H -9.091 -0.212 2.149 1.00 . A A . 10 TS9 HD11 1 1
10 1893 1 1 11 . HD12 H -7.851 -0.608 0.961 1.00 . A A . 10 TS9 HD12 1 1
10 1894 1 1 11 . HD13 H -9.338 0.187 0.449 1.00 . A A . 10 TS9 HD13 1 1
10 1895 1 1 11 . HD2 H -9.702 2.380 1.633 1.00 . A A . 10 TS9 HD2 1 1
10 1896 1 1 11 . HG1 H -7.737 1.900 0.498 1.00 . A A . 10 TS9 HG1 1 1
10 1897 1 1 11 . HG21 H -7.702 1.278 4.171 1.00 . A A . 10 TS9 HG21 1 1
10 1898 1 1 11 . HG22 H -6.001 0.821 4.252 1.00 . A A . 10 TS9 HG22 1 1
10 1899 1 1 11 . HG23 H -7.165 -0.249 3.476 1.00 . A A . 10 TS9 HG23 1 1
10 1900 1 1 11 . HG3 H -5.400 -0.018 2.093 1.00 . A A . 10 TS9 HG3 1 1
10 1901 1 1 11 . N N -6.125 3.668 1.288 1.00 . A A . 10 TS9 N 1 1
10 1902 1 1 11 . OD2 O -8.891 2.325 2.142 1.00 . A A . 10 TS9 OD2 1 1
10 1903 1 1 11 . OG3 O -5.623 0.796 1.635 1.00 . A A . 10 TS9 OG3 1 1
10 1904 1 1 12 . C C -1.443 2.392 3.799 1.00 . A A . 11 BB9 C 1 1
10 1905 1 1 12 . CA C -2.822 2.829 3.914 1.00 . A A . 11 BB9 CA 1 1
10 1906 1 1 12 . CB C -3.268 3.597 5.031 1.00 . A A . 11 BB9 CB 1 1
10 1907 1 1 12 . HB H -2.654 3.912 5.861 1.00 . A A . 11 BB9 HB 1 1
10 1908 1 1 12 . N N -3.786 2.559 3.000 1.00 . A A . 11 BB9 N 1 1
10 1909 1 1 12 . O O -0.571 2.652 4.630 1.00 . A A . 11 BB9 O 1 1
10 1910 1 1 12 . SG S -4.905 3.927 4.839 1.00 . A A . 11 BB9 SG 1 1
10 1911 1 1 13 THR C C 0.770 1.905 1.253 1.00 . A A . 12 THR C 1 1
10 1912 1 1 13 THR CA C 0.154 1.173 2.431 1.00 . A A . 12 THR CA 1 1
10 1913 1 1 13 THR CB C 0.184 -0.348 2.187 1.00 . A A . 12 THR CB 1 1
10 1914 1 1 13 THR CG2 C -0.020 -1.109 3.479 1.00 . A A . 12 THR CG2 1 1
10 1915 1 1 13 THR H H -1.922 1.466 2.085 1.00 . A A . 12 THR H 1 1
10 1916 1 1 13 THR HA H 0.755 1.369 3.306 1.00 . A A . 12 THR HA 1 1
10 1917 1 1 13 THR HB H 1.146 -0.623 1.777 1.00 . A A . 12 THR HB 1 1
10 1918 1 1 13 THR HG21 H -0.733 -0.584 4.098 1.00 . A A . 12 THR HG21 1 1
10 1919 1 1 13 THR HG22 H 0.926 -1.183 3.995 1.00 . A A . 12 THR HG22 1 1
10 1920 1 1 13 THR HG23 H -0.389 -2.098 3.258 1.00 . A A . 12 THR HG23 1 1
10 1921 1 1 13 THR N N -1.194 1.668 2.710 1.00 . A A . 12 THR N 1 1
10 1922 1 1 13 THR OG1 O -0.901 -0.761 1.263 1.00 . A A . 12 THR OG1 1 1
10 1923 1 1 14 . C C 3.497 2.163 -1.041 1.00 . A A . 13 BB9 C 1 1
10 1924 1 1 14 . CA C 2.212 2.397 -0.307 1.00 . A A . 13 BB9 CA 1 1
10 1925 1 1 14 . CB C 1.238 3.411 -0.578 1.00 . A A . 13 BB9 CB 1 1
10 1926 1 1 14 . HB H 1.302 4.156 -1.358 1.00 . A A . 13 BB9 HB 1 1
10 1927 1 1 14 . N N 1.897 1.591 0.719 1.00 . A A . 13 BB9 N 1 1
10 1928 1 1 14 . SG S -0.024 3.246 0.527 1.00 . A A . 13 BB9 SG 1 1
10 1929 1 1 15 . C C 6.671 2.425 0.891 1.00 . A A . 14 MH6 C 1 1
10 1930 1 1 15 . CA C 5.696 1.977 -0.126 1.00 . A A . 14 MH6 CA 1 1
10 1931 1 1 15 . CB C 6.152 0.954 -1.079 1.00 . A A . 14 MH6 CB 1 1
10 1932 1 1 15 . HB2 H 6.332 0.032 -0.547 1.00 . A A . 14 MH6 HB2 1 1
10 1933 1 1 15 . HB3 H 7.073 1.277 -1.544 1.00 . A A . 14 MH6 HB3 1 1
10 1934 1 1 15 . N N 4.538 2.537 -0.069 1.00 . A A . 14 MH6 N 1 1
10 1935 1 1 16 . C C 9.931 2.219 2.314 1.00 . A A . 15 BB9 C 1 1
10 1936 1 1 16 . CA C 8.557 2.546 1.991 1.00 . A A . 15 BB9 CA 1 1
10 1937 1 1 16 . CB C 7.805 3.516 2.727 1.00 . A A . 15 BB9 CB 1 1
10 1938 1 1 16 . HB H 8.165 4.087 3.569 1.00 . A A . 15 BB9 HB 1 1
10 1939 1 1 16 . N N 7.875 1.968 0.977 1.00 . A A . 15 BB9 N 1 1
10 1940 1 1 16 . O O 10.570 2.736 3.229 1.00 . A A . 15 BB9 O 1 1
10 1941 1 1 16 . SG S 6.261 3.618 2.057 1.00 . A A . 15 BB9 SG 1 1
10 1942 1 1 17 DHA C C 11.996 -0.385 0.642 1.00 . A A . 16 DHA C 1 1
10 1943 1 1 17 DHA CA C 11.810 0.752 1.529 1.00 . A A . 16 DHA CA 1 1
10 1944 1 1 17 DHA CB C 12.812 1.225 2.258 1.00 . A A . 16 DHA CB 1 1
10 1945 1 1 17 DHA H H 9.814 0.892 0.853 1.00 . A A . 16 DHA H 1 1
10 1946 1 1 17 DHA HB1 H 12.657 2.068 2.911 1.00 . A A . 16 DHA HB1 1 1
10 1947 1 1 17 DHA HB2 H 13.786 0.764 2.198 1.00 . A A . 16 DHA HB2 1 1
10 1948 1 1 17 DHA N N 10.431 1.276 1.511 1.00 . A A . 16 DHA N 1 1
10 1949 1 1 17 DHA O O 11.013 -0.762 0.006 1.00 . A A . 16 DHA O 1 1
10 1950 1 1 18 DHA C C 14.971 -2.444 -0.239 1.00 . A A . 17 DHA C 1 1
10 1951 1 1 18 DHA CA C 13.553 -2.125 -0.281 1.00 . A A . 17 DHA CA 1 1
10 1952 1 1 18 DHA CB C 12.712 -2.843 -1.011 1.00 . A A . 17 DHA CB 1 1
10 1953 1 1 18 DHA H H 13.917 -0.558 1.084 1.00 . A A . 17 DHA H 1 1
10 1954 1 1 18 DHA HB1 H 11.664 -2.594 -1.032 1.00 . A A . 17 DHA HB1 1 1
10 1955 1 1 18 DHA HB2 H 13.078 -3.680 -1.586 1.00 . A A . 17 DHA HB2 1 1
10 1956 1 1 18 DHA N N 13.200 -0.959 0.550 1.00 . A A . 17 DHA N 1 1
10 1957 1 1 18 DHA O O 15.693 -1.733 0.461 1.00 . A A . 17 DHA O 1 1
10 1958 1 1 19 NH2 HN1 H 16.392 -3.684 -0.908 1.00 . A A . 18 NH2 HN1 1 1
10 1959 1 1 19 NH2 HN2 H 14.816 -4.006 -1.480 1.00 . A A . 18 NH2 HN2 1 1
10 1960 1 1 19 NH2 N N 15.436 -3.472 -0.940 1.00 . A A . 18 NH2 N 1 1
11 1961 1 1 1 QUA C10 C -3.844 -2.558 -2.276 1.00 . A A . 0 QUA C10 1 1
11 1962 1 1 1 QUA C11 C -0.562 -1.204 0.045 1.00 . A A . 0 QUA C11 1 1
11 1963 1 1 1 QUA C13 C -2.297 -3.041 -4.253 1.00 . A A . 0 QUA C13 1 1
11 1964 1 1 1 QUA C14 C -2.202 -4.560 -4.279 1.00 . A A . 0 QUA C14 1 1
11 1965 1 1 1 QUA C2 C -1.740 -1.676 -0.749 1.00 . A A . 0 QUA C2 1 1
11 1966 1 1 1 QUA C3 C -1.490 -2.110 -2.044 1.00 . A A . 0 QUA C3 1 1
11 1967 1 1 1 QUA C4 C -2.553 -2.559 -2.826 1.00 . A A . 0 QUA C4 1 1
11 1968 1 1 1 QUA C5 C -5.025 -3.011 -3.027 1.00 . A A . 0 QUA C5 1 1
11 1969 1 1 1 QUA C6 C -6.143 -3.300 -2.433 1.00 . A A . 0 QUA C6 1 1
11 1970 1 1 1 QUA C7 C -6.307 -3.194 -0.914 1.00 . A A . 0 QUA C7 1 1
11 1971 1 1 1 QUA C8 C -5.382 -2.089 -0.329 1.00 . A A . 0 QUA C8 1 1
11 1972 1 1 1 QUA C9 C -4.000 -2.109 -0.973 1.00 . A A . 0 QUA C9 1 1
11 1973 1 1 1 QUA H13 H -3.115 -2.741 -4.888 1.00 . A A . 0 QUA H13 1 1
11 1974 1 1 1 QUA H141 H -1.412 -4.882 -3.616 1.00 . A A . 0 QUA H141 1 1
11 1975 1 1 1 QUA H142 H -1.984 -4.888 -5.285 1.00 . A A . 0 QUA H142 1 1
11 1976 1 1 1 QUA H143 H -3.140 -4.985 -3.956 1.00 . A A . 0 QUA H143 1 1
11 1977 1 1 1 QUA H15 H -0.471 -3.189 -4.985 1.00 . A A . 0 QUA H15 1 1
11 1978 1 1 1 QUA H16 H -5.325 -0.128 -0.523 1.00 . A A . 0 QUA H16 1 1
11 1979 1 1 1 QUA HC3 H -0.485 -2.098 -2.440 1.00 . A A . 0 QUA HC3 1 1
11 1980 1 1 1 QUA HC5 H -4.964 -3.102 -4.100 1.00 . A A . 0 QUA HC5 1 1
11 1981 1 1 1 QUA HC6 H -6.982 -3.626 -3.029 1.00 . A A . 0 QUA HC6 1 1
11 1982 1 1 1 QUA HC71 H -7.332 -2.952 -0.676 1.00 . A A . 0 QUA HC71 1 1
11 1983 1 1 1 QUA HC8 H -5.282 -2.260 0.733 1.00 . A A . 0 QUA HC8 1 1
11 1984 1 1 1 QUA N1 N -2.979 -1.664 -0.187 1.00 . A A . 0 QUA N1 1 1
11 1985 1 1 1 QUA O12 O 0.585 -1.196 -0.402 1.00 . A A . 0 QUA O12 1 1
11 1986 1 1 1 QUA O15 O -1.085 -2.482 -4.775 1.00 . A A . 0 QUA O15 1 1
11 1987 1 1 1 QUA O16 O -5.998 -0.812 -0.524 1.00 . A A . 0 QUA O16 1 1
11 1988 1 1 2 ILE C C -5.105 -4.867 1.937 1.00 . A A . 1 ILE C 1 1
11 1989 1 1 2 ILE CA C -6.346 -4.688 1.085 1.00 . A A . 1 ILE CA 1 1
11 1990 1 1 2 ILE CB C -7.304 -5.875 1.320 1.00 . A A . 1 ILE CB 1 1
11 1991 1 1 2 ILE CD1 C -7.532 -8.398 1.013 1.00 . A A . 1 ILE CD1 1 1
11 1992 1 1 2 ILE CG1 C -6.761 -7.145 0.654 1.00 . A A . 1 ILE CG1 1 1
11 1993 1 1 2 ILE CG2 C -8.692 -5.538 0.789 1.00 . A A . 1 ILE CG2 1 1
11 1994 1 1 2 ILE H H -5.041 -4.732 -0.479 1.00 . A A . 1 ILE H 1 1
11 1995 1 1 2 ILE HA H -6.842 -3.788 1.400 1.00 . A A . 1 ILE HA 1 1
11 1996 1 1 2 ILE HB H -7.383 -6.039 2.384 1.00 . A A . 1 ILE HB 1 1
11 1997 1 1 2 ILE HD11 H -7.584 -8.494 2.088 1.00 . A A . 1 ILE HD11 1 1
11 1998 1 1 2 ILE HD12 H -7.030 -9.261 0.600 1.00 . A A . 1 ILE HD12 1 1
11 1999 1 1 2 ILE HD13 H -8.532 -8.336 0.609 1.00 . A A . 1 ILE HD13 1 1
11 2000 1 1 2 ILE HG12 H -6.806 -7.029 -0.418 1.00 . A A . 1 ILE HG12 1 1
11 2001 1 1 2 ILE HG13 H -5.734 -7.292 0.952 1.00 . A A . 1 ILE HG13 1 1
11 2002 1 1 2 ILE HG21 H -9.382 -6.322 1.061 1.00 . A A . 1 ILE HG21 1 1
11 2003 1 1 2 ILE HG22 H -8.653 -5.449 -0.286 1.00 . A A . 1 ILE HG22 1 1
11 2004 1 1 2 ILE HG23 H -9.022 -4.604 1.216 1.00 . A A . 1 ILE HG23 1 1
11 2005 1 1 2 ILE N N -5.995 -4.546 -0.358 1.00 . A A . 1 ILE N 1 1
11 2006 1 1 2 ILE O O -5.146 -4.697 3.156 1.00 . A A . 1 ILE O 1 1
11 2007 1 1 3 ALA C C -1.594 -5.597 1.009 1.00 . A A . 2 ALA C 1 1
11 2008 1 1 3 ALA CA C -2.753 -5.465 1.990 1.00 . A A . 2 ALA CA 1 1
11 2009 1 1 3 ALA CB C -2.895 -6.718 2.834 1.00 . A A . 2 ALA CB 1 1
11 2010 1 1 3 ALA H H -4.020 -5.278 0.312 1.00 . A A . 2 ALA H 1 1
11 2011 1 1 3 ALA HA H -2.560 -4.631 2.651 1.00 . A A . 2 ALA HA 1 1
11 2012 1 1 3 ALA HB1 H -2.040 -6.815 3.484 1.00 . A A . 2 ALA HB1 1 1
11 2013 1 1 3 ALA HB2 H -2.960 -7.579 2.188 1.00 . A A . 2 ALA HB2 1 1
11 2014 1 1 3 ALA HB3 H -3.796 -6.643 3.428 1.00 . A A . 2 ALA HB3 1 1
11 2015 1 1 3 ALA N N -3.998 -5.204 1.288 1.00 . A A . 2 ALA N 1 1
11 2016 1 1 3 ALA O O -1.652 -6.393 0.072 1.00 . A A . 2 ALA O 1 1
11 2017 1 1 4 DHA C C 1.606 -3.725 0.934 1.00 . A A . 3 DHA C 1 1
11 2018 1 1 4 DHA CA C 0.609 -4.605 0.357 1.00 . A A . 3 DHA CA 1 1
11 2019 1 1 4 DHA CB C 0.765 -5.118 -0.856 1.00 . A A . 3 DHA CB 1 1
11 2020 1 1 4 DHA H H -0.531 -4.342 2.105 1.00 . A A . 3 DHA H 1 1
11 2021 1 1 4 DHA HB1 H 0.006 -5.757 -1.278 1.00 . A A . 3 DHA HB1 1 1
11 2022 1 1 4 DHA HB2 H 1.650 -4.885 -1.430 1.00 . A A . 3 DHA HB2 1 1
11 2023 1 1 4 DHA N N -0.540 -4.815 1.247 1.00 . A A . 3 DHA N 1 1
11 2024 1 1 4 DHA O O 1.382 -3.283 2.059 1.00 . A A . 3 DHA O 1 1
11 2025 1 1 5 ALA C C 3.980 -1.486 -0.489 1.00 . A A . 4 ALA C 1 1
11 2026 1 1 5 ALA CA C 3.617 -2.388 0.681 1.00 . A A . 4 ALA CA 1 1
11 2027 1 1 5 ALA CB C 4.859 -3.018 1.288 1.00 . A A . 4 ALA CB 1 1
11 2028 1 1 5 ALA H H 2.879 -3.906 -0.590 1.00 . A A . 4 ALA H 1 1
11 2029 1 1 5 ALA HA H 3.127 -1.797 1.442 1.00 . A A . 4 ALA HA 1 1
11 2030 1 1 5 ALA HB1 H 5.401 -3.553 0.524 1.00 . A A . 4 ALA HB1 1 1
11 2031 1 1 5 ALA HB2 H 4.565 -3.704 2.071 1.00 . A A . 4 ALA HB2 1 1
11 2032 1 1 5 ALA HB3 H 5.488 -2.245 1.706 1.00 . A A . 4 ALA HB3 1 1
11 2033 1 1 5 ALA N N 2.692 -3.422 0.242 1.00 . A A . 4 ALA N 1 1
11 2034 1 1 5 ALA O O 4.606 -1.938 -1.448 1.00 . A A . 4 ALA O 1 1
11 2035 1 1 6 SER C C 2.638 0.364 -2.582 1.00 . A A . 5 SER C 1 1
11 2036 1 1 6 SER CA C 3.660 0.712 -1.603 1.00 . A A . 5 SER CA 1 1
11 2037 1 1 6 SER CB C 5.093 0.735 -2.211 1.00 . A A . 5 SER CB 1 1
11 2038 1 1 6 SER H H 3.189 0.107 0.444 1.00 . A A . 5 SER H 1 1
11 2039 1 1 6 SER HB2 H 5.316 -0.217 -2.668 1.00 . A A . 5 SER HB2 1 1
11 2040 1 1 6 SER HB3 H 5.155 1.512 -2.959 1.00 . A A . 5 SER HB3 1 1
11 2041 1 1 6 SER N N 3.571 -0.215 -0.407 1.00 . A A . 5 SER N 1 1
11 2042 1 1 7 . C C -0.653 0.667 -3.938 1.00 . A A . 6 BB9 C 1 1
11 2043 1 1 7 . CA C 0.723 0.304 -3.663 1.00 . A A . 6 BB9 CA 1 1
11 2044 1 1 7 . CB C 1.444 -0.647 -4.447 1.00 . A A . 6 BB9 CB 1 1
11 2045 1 1 7 . HB H 1.059 -1.183 -5.302 1.00 . A A . 6 BB9 HB 1 1
11 2046 1 1 7 . N N 1.432 0.832 -2.644 1.00 . A A . 6 BB9 N 1 1
11 2047 1 1 7 . O O -1.320 0.225 -4.875 1.00 . A A . 6 BB9 O 1 1
11 2048 1 1 7 . SG S 2.996 -0.793 -3.809 1.00 . A A . 6 BB9 SG 1 1
11 2049 1 1 8 THR C C -2.544 3.543 -2.906 1.00 . A A . 7 THR C 1 1
11 2050 1 1 8 THR CA C -2.506 2.032 -3.122 1.00 . A A . 7 THR CA 1 1
11 2051 1 1 8 THR CB C -3.415 1.348 -2.080 1.00 . A A . 7 THR CB 1 1
11 2052 1 1 8 THR CG2 C -2.883 1.549 -0.668 1.00 . A A . 7 THR CG2 1 1
11 2053 1 1 8 THR H H -0.557 1.842 -2.323 1.00 . A A . 7 THR H 1 1
11 2054 1 1 8 THR HA H -2.893 1.810 -4.107 1.00 . A A . 7 THR HA 1 1
11 2055 1 1 8 THR HB H -3.439 0.289 -2.291 1.00 . A A . 7 THR HB 1 1
11 2056 1 1 8 THR HG1 H -5.095 2.015 -1.288 1.00 . A A . 7 THR HG1 1 1
11 2057 1 1 8 THR HG21 H -3.434 0.922 0.017 1.00 . A A . 7 THR HG21 1 1
11 2058 1 1 8 THR HG22 H -3.001 2.583 -0.381 1.00 . A A . 7 THR HG22 1 1
11 2059 1 1 8 THR HG23 H -1.837 1.284 -0.634 1.00 . A A . 7 THR HG23 1 1
11 2060 1 1 8 THR N N -1.138 1.532 -3.049 1.00 . A A . 7 THR N 1 1
11 2061 1 1 8 THR O O -1.543 4.148 -2.523 1.00 . A A . 7 THR O 1 1
11 2062 1 1 8 THR OG1 O -4.747 1.868 -2.171 1.00 . A A . 7 THR OG1 1 1
11 2063 1 1 9 DBU C C -4.855 5.972 -1.906 1.00 . A A . 8 DBU C 1 1
11 2064 1 1 9 DBU CA C -3.949 5.586 -3.015 1.00 . A A . 8 DBU CA 1 1
11 2065 1 1 9 DBU CB C -3.421 6.517 -3.807 1.00 . A A . 8 DBU CB 1 1
11 2066 1 1 9 DBU CG C -2.479 6.188 -4.974 1.00 . A A . 8 DBU CG 1 1
11 2067 1 1 9 DBU HG1 H -2.220 7.097 -5.496 1.00 . A A . 8 DBU HG1 1 1
11 2068 1 1 9 DBU HG2 H -2.971 5.510 -5.655 1.00 . A A . 8 DBU HG2 1 1
11 2069 1 1 9 DBU HG3 H -1.581 5.724 -4.592 1.00 . A A . 8 DBU HG3 1 1
11 2070 1 1 9 DBU N N -3.703 4.148 -3.153 1.00 . A A . 8 DBU N 1 1
11 2071 1 1 10 . C C -6.276 5.045 1.236 1.00 . A A . 9 DCY C 1 1
11 2072 1 1 10 . CA C -6.273 5.746 -0.108 1.00 . A A . 9 DCY CA 1 1
11 2073 1 1 10 . CB C -5.798 7.189 0.046 1.00 . A A . 9 DCY CB 1 1
11 2074 1 1 10 . HA H -7.284 5.768 -0.482 1.00 . A A . 9 DCY HA 1 1
11 2075 1 1 10 . HB2 H -6.620 7.824 0.361 1.00 . A A . 9 DCY HB2 1 1
11 2076 1 1 10 . HB3 H -4.978 7.249 0.740 1.00 . A A . 9 DCY HB3 1 1
11 2077 1 1 10 . N N -5.420 5.098 -1.116 1.00 . A A . 9 DCY N 1 1
11 2078 1 1 10 . O O -6.446 5.724 2.248 1.00 . A A . 9 DCY O 1 1
11 2079 1 1 10 . SG S -5.221 7.635 -1.596 1.00 . A A . 9 DCY SG 1 1
11 2080 1 1 11 . C C -4.948 3.043 3.323 1.00 . A A . 10 TS9 C 1 1
11 2081 1 1 11 . CA C -6.239 2.968 2.503 1.00 . A A . 10 TS9 CA 1 1
11 2082 1 1 11 . CB C -6.648 1.483 2.210 1.00 . A A . 10 TS9 CB 1 1
11 2083 1 1 11 . CD1 C -8.544 0.174 0.965 1.00 . A A . 10 TS9 CD1 1 1
11 2084 1 1 11 . CG1 C -7.899 1.522 1.262 1.00 . A A . 10 TS9 CG1 1 1
11 2085 1 1 11 . CG2 C -6.968 0.758 3.481 1.00 . A A . 10 TS9 CG2 1 1
11 2086 1 1 11 . H H -5.865 3.254 0.436 1.00 . A A . 10 TS9 H 1 1
11 2087 1 1 11 . HA H -7.033 3.434 3.069 1.00 . A A . 10 TS9 HA 1 1
11 2088 1 1 11 . HD11 H -9.077 0.229 0.027 1.00 . A A . 10 TS9 HD11 1 1
11 2089 1 1 11 . HD12 H -9.235 -0.075 1.756 1.00 . A A . 10 TS9 HD12 1 1
11 2090 1 1 11 . HD13 H -7.781 -0.585 0.902 1.00 . A A . 10 TS9 HD13 1 1
11 2091 1 1 11 . HD2 H -9.220 1.913 2.675 1.00 . A A . 10 TS9 HD2 1 1
11 2092 1 1 11 . HG1 H -7.620 1.974 0.323 1.00 . A A . 10 TS9 HG1 1 1
11 2093 1 1 11 . HG21 H -6.110 0.776 4.135 1.00 . A A . 10 TS9 HG21 1 1
11 2094 1 1 11 . HG22 H -7.226 -0.267 3.259 1.00 . A A . 10 TS9 HG22 1 1
11 2095 1 1 11 . HG23 H -7.801 1.241 3.970 1.00 . A A . 10 TS9 HG23 1 1
11 2096 1 1 11 . HG3 H -5.336 0.040 2.031 1.00 . A A . 10 TS9 HG3 1 1
11 2097 1 1 11 . N N -6.097 3.725 1.263 1.00 . A A . 10 TS9 N 1 1
11 2098 1 1 11 . OD2 O -8.862 2.366 1.907 1.00 . A A . 10 TS9 OD2 1 1
11 2099 1 1 11 . OG3 O -5.582 0.830 1.545 1.00 . A A . 10 TS9 OG3 1 1
11 2100 1 1 12 . C C -1.482 2.319 3.829 1.00 . A A . 11 BB9 C 1 1
11 2101 1 1 12 . CA C -2.857 2.768 3.927 1.00 . A A . 11 BB9 CA 1 1
11 2102 1 1 12 . CB C -3.320 3.516 5.053 1.00 . A A . 11 BB9 CB 1 1
11 2103 1 1 12 . HB H -2.722 3.807 5.903 1.00 . A A . 11 BB9 HB 1 1
11 2104 1 1 12 . N N -3.805 2.530 2.987 1.00 . A A . 11 BB9 N 1 1
11 2105 1 1 12 . O O -0.623 2.545 4.682 1.00 . A A . 11 BB9 O 1 1
11 2106 1 1 12 . SG S -4.950 3.867 4.833 1.00 . A A . 11 BB9 SG 1 1
11 2107 1 1 13 THR C C 0.736 1.876 1.261 1.00 . A A . 12 THR C 1 1
11 2108 1 1 13 THR CA C 0.128 1.139 2.441 1.00 . A A . 12 THR CA 1 1
11 2109 1 1 13 THR CB C 0.167 -0.380 2.193 1.00 . A A . 12 THR CB 1 1
11 2110 1 1 13 THR CG2 C -0.031 -1.146 3.482 1.00 . A A . 12 THR CG2 1 1
11 2111 1 1 13 THR H H -1.944 1.438 2.087 1.00 . A A . 12 THR H 1 1
11 2112 1 1 13 THR HA H 0.731 1.336 3.315 1.00 . A A . 12 THR HA 1 1
11 2113 1 1 13 THR HB H 1.131 -0.648 1.782 1.00 . A A . 12 THR HB 1 1
11 2114 1 1 13 THR HG21 H -0.780 -0.654 4.083 1.00 . A A . 12 THR HG21 1 1
11 2115 1 1 13 THR HG22 H 0.905 -1.178 4.018 1.00 . A A . 12 THR HG22 1 1
11 2116 1 1 13 THR HG23 H -0.351 -2.152 3.256 1.00 . A A . 12 THR HG23 1 1
11 2117 1 1 13 THR N N -1.221 1.625 2.722 1.00 . A A . 12 THR N 1 1
11 2118 1 1 13 THR OG1 O -0.914 -0.793 1.264 1.00 . A A . 12 THR OG1 1 1
11 2119 1 1 14 . C C 3.456 2.165 -1.035 1.00 . A A . 13 BB9 C 1 1
11 2120 1 1 14 . CA C 2.169 2.383 -0.300 1.00 . A A . 13 BB9 CA 1 1
11 2121 1 1 14 . CB C 1.185 3.386 -0.570 1.00 . A A . 13 BB9 CB 1 1
11 2122 1 1 14 . HB H 1.239 4.130 -1.350 1.00 . A A . 13 BB9 HB 1 1
11 2123 1 1 14 . N N 1.866 1.574 0.727 1.00 . A A . 13 BB9 N 1 1
11 2124 1 1 14 . SG S -0.073 3.208 0.536 1.00 . A A . 13 BB9 SG 1 1
11 2125 1 1 15 . C C 6.630 2.417 0.895 1.00 . A A . 14 MH6 C 1 1
11 2126 1 1 15 . CA C 5.659 1.992 -0.135 1.00 . A A . 14 MH6 CA 1 1
11 2127 1 1 15 . CB C 6.131 1.013 -1.127 1.00 . A A . 14 MH6 CB 1 1
11 2128 1 1 15 . HB2 H 6.357 0.085 -0.624 1.00 . A A . 14 MH6 HB2 1 1
11 2129 1 1 15 . HB3 H 7.028 1.384 -1.602 1.00 . A A . 14 MH6 HB3 1 1
11 2130 1 1 15 . N N 4.491 2.526 -0.053 1.00 . A A . 14 MH6 N 1 1
11 2131 1 1 16 . C C 9.904 2.212 2.280 1.00 . A A . 15 BB9 C 1 1
11 2132 1 1 16 . CA C 8.521 2.527 1.987 1.00 . A A . 15 BB9 CA 1 1
11 2133 1 1 16 . CB C 7.755 3.445 2.774 1.00 . A A . 15 BB9 CB 1 1
11 2134 1 1 16 . HB H 8.111 3.983 3.640 1.00 . A A . 15 BB9 HB 1 1
11 2135 1 1 16 . N N 7.844 1.982 0.951 1.00 . A A . 15 BB9 N 1 1
11 2136 1 1 16 . O O 10.543 2.692 3.215 1.00 . A A . 15 BB9 O 1 1
11 2137 1 1 16 . SG S 6.204 3.545 2.121 1.00 . A A . 15 BB9 SG 1 1
11 2138 1 1 17 DHA C C 12.007 -0.194 0.371 1.00 . A A . 16 DHA C 1 1
11 2139 1 1 17 DHA CA C 11.791 0.805 1.407 1.00 . A A . 16 DHA CA 1 1
11 2140 1 1 17 DHA CB C 12.768 1.164 2.228 1.00 . A A . 16 DHA CB 1 1
11 2141 1 1 17 DHA H H 9.806 0.998 0.723 1.00 . A A . 16 DHA H 1 1
11 2142 1 1 17 DHA HB1 H 12.591 1.904 2.992 1.00 . A A . 16 DHA HB1 1 1
11 2143 1 1 17 DHA HB2 H 13.745 0.713 2.134 1.00 . A A . 16 DHA HB2 1 1
11 2144 1 1 17 DHA N N 10.413 1.329 1.417 1.00 . A A . 16 DHA N 1 1
11 2145 1 1 17 DHA O O 11.045 -0.468 -0.345 1.00 . A A . 16 DHA O 1 1
11 2146 1 1 18 DHA C C 15.008 -2.100 -0.726 1.00 . A A . 17 DHA C 1 1
11 2147 1 1 18 DHA CA C 13.589 -1.787 -0.748 1.00 . A A . 17 DHA CA 1 1
11 2148 1 1 18 DHA CB C 12.765 -2.399 -1.587 1.00 . A A . 17 DHA CB 1 1
11 2149 1 1 18 DHA H H 13.913 -0.438 0.841 1.00 . A A . 17 DHA H 1 1
11 2150 1 1 18 DHA HB1 H 11.714 -2.156 -1.591 1.00 . A A . 17 DHA HB1 1 1
11 2151 1 1 18 DHA HB2 H 13.146 -3.145 -2.269 1.00 . A A . 17 DHA HB2 1 1
11 2152 1 1 18 DHA N N 13.212 -0.753 0.234 1.00 . A A . 17 DHA N 1 1
11 2153 1 1 18 DHA O O 15.711 -1.491 0.079 1.00 . A A . 17 DHA O 1 1
11 2154 1 1 19 NH2 HN1 H 16.450 -3.223 -1.542 1.00 . A A . 18 NH2 HN1 1 1
11 2155 1 1 19 NH2 HN2 H 14.887 -3.470 -2.181 1.00 . A A . 18 NH2 HN2 1 1
11 2156 1 1 19 NH2 N N 15.492 -3.015 -1.560 1.00 . A A . 18 NH2 N 1 1
12 2157 1 1 1 QUA C10 C -3.865 -2.482 -2.241 1.00 . A A . 0 QUA C10 1 1
12 2158 1 1 1 QUA C11 C -0.558 -1.165 0.068 1.00 . A A . 0 QUA C11 1 1
12 2159 1 1 1 QUA C13 C -2.358 -2.844 -4.275 1.00 . A A . 0 QUA C13 1 1
12 2160 1 1 1 QUA C14 C -2.314 -4.361 -4.389 1.00 . A A . 0 QUA C14 1 1
12 2161 1 1 1 QUA C2 C -1.744 -1.628 -0.722 1.00 . A A . 0 QUA C2 1 1
12 2162 1 1 1 QUA C3 C -1.514 -1.998 -2.042 1.00 . A A . 0 QUA C3 1 1
12 2163 1 1 1 QUA C4 C -2.588 -2.432 -2.820 1.00 . A A . 0 QUA C4 1 1
12 2164 1 1 1 QUA C5 C -5.054 -2.920 -2.988 1.00 . A A . 0 QUA C5 1 1
12 2165 1 1 1 QUA C6 C -6.156 -3.250 -2.390 1.00 . A A . 0 QUA C6 1 1
12 2166 1 1 1 QUA C7 C -6.296 -3.214 -0.865 1.00 . A A . 0 QUA C7 1 1
12 2167 1 1 1 QUA C8 C -5.367 -2.136 -0.238 1.00 . A A . 0 QUA C8 1 1
12 2168 1 1 1 QUA C9 C -4.000 -2.096 -0.916 1.00 . A A . 0 QUA C9 1 1
12 2169 1 1 1 QUA H13 H -3.170 -2.482 -4.886 1.00 . A A . 0 QUA H13 1 1
12 2170 1 1 1 QUA H141 H -1.534 -4.748 -3.751 1.00 . A A . 0 QUA H141 1 1
12 2171 1 1 1 QUA H142 H -2.112 -4.640 -5.413 1.00 . A A . 0 QUA H142 1 1
12 2172 1 1 1 QUA H143 H -3.266 -4.774 -4.086 1.00 . A A . 0 QUA H143 1 1
12 2173 1 1 1 QUA H15 H -1.104 -2.400 -5.732 1.00 . A A . 0 QUA H15 1 1
12 2174 1 1 1 QUA H16 H -5.363 -0.202 -0.626 1.00 . A A . 0 QUA H16 1 1
12 2175 1 1 1 QUA HC3 H -0.520 -1.948 -2.459 1.00 . A A . 0 QUA HC3 1 1
12 2176 1 1 1 QUA HC5 H -5.013 -2.965 -4.066 1.00 . A A . 0 QUA HC5 1 1
12 2177 1 1 1 QUA HC6 H -7.002 -3.563 -2.985 1.00 . A A . 0 QUA HC6 1 1
12 2178 1 1 1 QUA HC71 H -7.317 -2.992 -0.600 1.00 . A A . 0 QUA HC71 1 1
12 2179 1 1 1 QUA HC8 H -5.237 -2.375 0.809 1.00 . A A . 0 QUA HC8 1 1
12 2180 1 1 1 QUA N1 N -2.970 -1.668 -0.133 1.00 . A A . 0 QUA N1 1 1
12 2181 1 1 1 QUA O12 O 0.584 -1.141 -0.392 1.00 . A A . 0 QUA O12 1 1
12 2182 1 1 1 QUA O15 O -1.131 -2.300 -4.778 1.00 . A A . 0 QUA O15 1 1
12 2183 1 1 1 QUA O16 O -6.002 -0.856 -0.334 1.00 . A A . 0 QUA O16 1 1
12 2184 1 1 2 ILE C C -5.140 -5.100 1.898 1.00 . A A . 1 ILE C 1 1
12 2185 1 1 2 ILE CA C -6.359 -4.834 1.034 1.00 . A A . 1 ILE CA 1 1
12 2186 1 1 2 ILE CB C -7.338 -6.023 1.151 1.00 . A A . 1 ILE CB 1 1
12 2187 1 1 2 ILE CD1 C -7.626 -8.491 0.560 1.00 . A A . 1 ILE CD1 1 1
12 2188 1 1 2 ILE CG1 C -6.813 -7.228 0.360 1.00 . A A . 1 ILE CG1 1 1
12 2189 1 1 2 ILE CG2 C -8.721 -5.615 0.661 1.00 . A A . 1 ILE CG2 1 1
12 2190 1 1 2 ILE H H -5.006 -4.745 -0.486 1.00 . A A . 1 ILE H 1 1
12 2191 1 1 2 ILE HA H -6.849 -3.954 1.406 1.00 . A A . 1 ILE HA 1 1
12 2192 1 1 2 ILE HB H -7.418 -6.292 2.194 1.00 . A A . 1 ILE HB 1 1
12 2193 1 1 2 ILE HD11 H -7.109 -9.325 0.111 1.00 . A A . 1 ILE HD11 1 1
12 2194 1 1 2 ILE HD12 H -8.593 -8.374 0.095 1.00 . A A . 1 ILE HD12 1 1
12 2195 1 1 2 ILE HD13 H -7.755 -8.672 1.617 1.00 . A A . 1 ILE HD13 1 1
12 2196 1 1 2 ILE HG12 H -6.828 -6.992 -0.693 1.00 . A A . 1 ILE HG12 1 1
12 2197 1 1 2 ILE HG13 H -5.798 -7.436 0.663 1.00 . A A . 1 ILE HG13 1 1
12 2198 1 1 2 ILE HG21 H -8.692 -5.458 -0.407 1.00 . A A . 1 ILE HG21 1 1
12 2199 1 1 2 ILE HG22 H -9.021 -4.701 1.151 1.00 . A A . 1 ILE HG22 1 1
12 2200 1 1 2 ILE HG23 H -9.430 -6.396 0.890 1.00 . A A . 1 ILE HG23 1 1
12 2201 1 1 2 ILE N N -5.967 -4.590 -0.384 1.00 . A A . 1 ILE N 1 1
12 2202 1 1 2 ILE O O -5.218 -5.066 3.127 1.00 . A A . 1 ILE O 1 1
12 2203 1 1 3 ALA C C -1.609 -5.767 0.980 1.00 . A A . 2 ALA C 1 1
12 2204 1 1 3 ALA CA C -2.786 -5.699 1.947 1.00 . A A . 2 ALA CA 1 1
12 2205 1 1 3 ALA CB C -2.965 -7.019 2.675 1.00 . A A . 2 ALA CB 1 1
12 2206 1 1 3 ALA H H -4.005 -5.311 0.268 1.00 . A A . 2 ALA H 1 1
12 2207 1 1 3 ALA HA H -2.593 -4.932 2.683 1.00 . A A . 2 ALA HA 1 1
12 2208 1 1 3 ALA HB1 H -3.071 -7.814 1.953 1.00 . A A . 2 ALA HB1 1 1
12 2209 1 1 3 ALA HB2 H -3.855 -6.969 3.286 1.00 . A A . 2 ALA HB2 1 1
12 2210 1 1 3 ALA HB3 H -2.107 -7.209 3.300 1.00 . A A . 2 ALA HB3 1 1
12 2211 1 1 3 ALA N N -4.012 -5.355 1.246 1.00 . A A . 2 ALA N 1 1
12 2212 1 1 3 ALA O O -1.603 -6.580 0.056 1.00 . A A . 2 ALA O 1 1
12 2213 1 1 4 DHA C C 1.514 -3.763 0.938 1.00 . A A . 3 DHA C 1 1
12 2214 1 1 4 DHA CA C 0.542 -4.657 0.339 1.00 . A A . 3 DHA CA 1 1
12 2215 1 1 4 DHA CB C 0.720 -5.146 -0.880 1.00 . A A . 3 DHA CB 1 1
12 2216 1 1 4 DHA H H -0.649 -4.418 2.060 1.00 . A A . 3 DHA H 1 1
12 2217 1 1 4 DHA HB1 H -0.018 -5.796 -1.319 1.00 . A A . 3 DHA HB1 1 1
12 2218 1 1 4 DHA HB2 H 1.604 -4.881 -1.442 1.00 . A A . 3 DHA HB2 1 1
12 2219 1 1 4 DHA N N -0.612 -4.913 1.215 1.00 . A A . 3 DHA N 1 1
12 2220 1 1 4 DHA O O 1.273 -3.342 2.068 1.00 . A A . 3 DHA O 1 1
12 2221 1 1 5 ALA C C 3.923 -1.508 -0.445 1.00 . A A . 4 ALA C 1 1
12 2222 1 1 5 ALA CA C 3.513 -2.395 0.721 1.00 . A A . 4 ALA CA 1 1
12 2223 1 1 5 ALA CB C 4.729 -3.021 1.385 1.00 . A A . 4 ALA CB 1 1
12 2224 1 1 5 ALA H H 2.801 -3.901 -0.579 1.00 . A A . 4 ALA H 1 1
12 2225 1 1 5 ALA HA H 2.995 -1.794 1.455 1.00 . A A . 4 ALA HA 1 1
12 2226 1 1 5 ALA HB1 H 4.405 -3.672 2.184 1.00 . A A . 4 ALA HB1 1 1
12 2227 1 1 5 ALA HB2 H 5.360 -2.242 1.787 1.00 . A A . 4 ALA HB2 1 1
12 2228 1 1 5 ALA HB3 H 5.283 -3.593 0.656 1.00 . A A . 4 ALA HB3 1 1
12 2229 1 1 5 ALA N N 2.603 -3.432 0.259 1.00 . A A . 4 ALA N 1 1
12 2230 1 1 5 ALA O O 4.551 -1.982 -1.392 1.00 . A A . 4 ALA O 1 1
12 2231 1 1 6 SER C C 2.670 0.348 -2.573 1.00 . A A . 5 SER C 1 1
12 2232 1 1 6 SER CA C 3.678 0.689 -1.579 1.00 . A A . 5 SER CA 1 1
12 2233 1 1 6 SER CB C 5.121 0.681 -2.162 1.00 . A A . 5 SER CB 1 1
12 2234 1 1 6 SER H H 3.177 0.117 0.470 1.00 . A A . 5 SER H 1 1
12 2235 1 1 6 SER HB2 H 5.334 -0.279 -2.604 1.00 . A A . 5 SER HB2 1 1
12 2236 1 1 6 SER HB3 H 5.208 1.448 -2.917 1.00 . A A . 5 SER HB3 1 1
12 2237 1 1 6 SER N N 3.552 -0.224 -0.375 1.00 . A A . 5 SER N 1 1
12 2238 1 1 7 . C C -0.582 0.698 -4.009 1.00 . A A . 6 BB9 C 1 1
12 2239 1 1 7 . CA C 0.780 0.312 -3.695 1.00 . A A . 6 BB9 CA 1 1
12 2240 1 1 7 . CB C 1.497 -0.664 -4.450 1.00 . A A . 6 BB9 CB 1 1
12 2241 1 1 7 . HB H 1.120 -1.205 -5.305 1.00 . A A . 6 BB9 HB 1 1
12 2242 1 1 7 . N N 1.476 0.840 -2.668 1.00 . A A . 6 BB9 N 1 1
12 2243 1 1 7 . O O -1.232 0.261 -4.960 1.00 . A A . 6 BB9 O 1 1
12 2244 1 1 7 . SG S 3.030 -0.834 -3.776 1.00 . A A . 6 BB9 SG 1 1
12 2245 1 1 8 THR C C -2.508 3.572 -2.997 1.00 . A A . 7 THR C 1 1
12 2246 1 1 8 THR CA C -2.447 2.069 -3.244 1.00 . A A . 7 THR CA 1 1
12 2247 1 1 8 THR CB C -3.385 1.351 -2.250 1.00 . A A . 7 THR CB 1 1
12 2248 1 1 8 THR CG2 C -2.941 1.573 -0.809 1.00 . A A . 7 THR CG2 1 1
12 2249 1 1 8 THR H H -0.510 1.895 -2.408 1.00 . A A . 7 THR H 1 1
12 2250 1 1 8 THR HA H -2.799 1.866 -4.245 1.00 . A A . 7 THR HA 1 1
12 2251 1 1 8 THR HB H -3.357 0.291 -2.458 1.00 . A A . 7 THR HB 1 1
12 2252 1 1 8 THR HG1 H -5.226 1.660 -1.611 1.00 . A A . 7 THR HG1 1 1
12 2253 1 1 8 THR HG21 H -3.499 0.918 -0.155 1.00 . A A . 7 THR HG21 1 1
12 2254 1 1 8 THR HG22 H -3.126 2.600 -0.528 1.00 . A A . 7 THR HG22 1 1
12 2255 1 1 8 THR HG23 H -1.887 1.359 -0.720 1.00 . A A . 7 THR HG23 1 1
12 2256 1 1 8 THR N N -1.079 1.574 -3.139 1.00 . A A . 7 THR N 1 1
12 2257 1 1 8 THR O O -1.511 4.192 -2.621 1.00 . A A . 7 THR O 1 1
12 2258 1 1 8 THR OG1 O -4.728 1.820 -2.415 1.00 . A A . 7 THR OG1 1 1
12 2259 1 1 9 DBU C C -4.899 5.904 -1.925 1.00 . A A . 8 DBU C 1 1
12 2260 1 1 9 DBU CA C -3.971 5.580 -3.036 1.00 . A A . 8 DBU CA 1 1
12 2261 1 1 9 DBU CB C -3.463 6.550 -3.792 1.00 . A A . 8 DBU CB 1 1
12 2262 1 1 9 DBU CG C -2.499 6.287 -4.959 1.00 . A A . 8 DBU CG 1 1
12 2263 1 1 9 DBU HG1 H -2.252 7.222 -5.440 1.00 . A A . 8 DBU HG1 1 1
12 2264 1 1 9 DBU HG2 H -2.969 5.628 -5.674 1.00 . A A . 8 DBU HG2 1 1
12 2265 1 1 9 DBU HG3 H -1.597 5.824 -4.584 1.00 . A A . 8 DBU HG3 1 1
12 2266 1 1 9 DBU N N -3.683 4.154 -3.213 1.00 . A A . 8 DBU N 1 1
12 2267 1 1 10 . C C -6.206 4.933 1.253 1.00 . A A . 9 DCY C 1 1
12 2268 1 1 10 . CA C -6.283 5.588 -0.113 1.00 . A A . 9 DCY CA 1 1
12 2269 1 1 10 . CB C -5.956 7.074 -0.004 1.00 . A A . 9 DCY CB 1 1
12 2270 1 1 10 . HA H -7.295 5.496 -0.477 1.00 . A A . 9 DCY HA 1 1
12 2271 1 1 10 . HB2 H -6.838 7.632 0.292 1.00 . A A . 9 DCY HB2 1 1
12 2272 1 1 10 . HB3 H -5.149 7.239 0.688 1.00 . A A . 9 DCY HB3 1 1
12 2273 1 1 10 . N N -5.376 4.999 -1.112 1.00 . A A . 9 DCY N 1 1
12 2274 1 1 10 . O O -6.223 5.657 2.249 1.00 . A A . 9 DCY O 1 1
12 2275 1 1 10 . SG S -5.424 7.532 -1.658 1.00 . A A . 9 DCY SG 1 1
12 2276 1 1 11 . C C -4.919 3.037 3.382 1.00 . A A . 10 TS9 C 1 1
12 2277 1 1 11 . CA C -6.227 2.906 2.600 1.00 . A A . 10 TS9 CA 1 1
12 2278 1 1 11 . CB C -6.622 1.402 2.397 1.00 . A A . 10 TS9 CB 1 1
12 2279 1 1 11 . CD1 C -8.514 0.003 1.250 1.00 . A A . 10 TS9 CD1 1 1
12 2280 1 1 11 . CG1 C -7.856 1.366 1.429 1.00 . A A . 10 TS9 CG1 1 1
12 2281 1 1 11 . CG2 C -6.958 0.763 3.710 1.00 . A A . 10 TS9 CG2 1 1
12 2282 1 1 11 . H H -5.996 3.088 0.498 1.00 . A A . 10 TS9 H 1 1
12 2283 1 1 11 . HA H -7.013 3.390 3.161 1.00 . A A . 10 TS9 HA 1 1
12 2284 1 1 11 . HD11 H -7.751 -0.755 1.160 1.00 . A A . 10 TS9 HD11 1 1
12 2285 1 1 11 . HD12 H -9.121 0.011 0.358 1.00 . A A . 10 TS9 HD12 1 1
12 2286 1 1 11 . HD13 H -9.134 -0.212 2.107 1.00 . A A . 10 TS9 HD13 1 1
12 2287 1 1 11 . HD2 H -8.901 3.042 1.398 1.00 . A A . 10 TS9 HD2 1 1
12 2288 1 1 11 . HG1 H -7.557 1.724 0.456 1.00 . A A . 10 TS9 HG1 1 1
12 2289 1 1 11 . HG21 H -7.832 1.240 4.129 1.00 . A A . 10 TS9 HG21 1 1
12 2290 1 1 11 . HG22 H -6.127 0.876 4.390 1.00 . A A . 10 TS9 HG22 1 1
12 2291 1 1 11 . HG23 H -7.158 -0.287 3.561 1.00 . A A . 10 TS9 HG23 1 1
12 2292 1 1 11 . HG3 H -5.465 0.981 0.875 1.00 . A A . 10 TS9 HG3 1 1
12 2293 1 1 11 . N N -6.127 3.605 1.320 1.00 . A A . 10 TS9 N 1 1
12 2294 1 1 11 . OD2 O -8.819 2.279 1.975 1.00 . A A . 10 TS9 OD2 1 1
12 2295 1 1 11 . OG3 O -5.542 0.714 1.794 1.00 . A A . 10 TS9 OG3 1 1
12 2296 1 1 12 . C C -1.431 2.389 3.828 1.00 . A A . 11 BB9 C 1 1
12 2297 1 1 12 . CA C -2.810 2.820 3.943 1.00 . A A . 11 BB9 CA 1 1
12 2298 1 1 12 . CB C -3.258 3.604 5.050 1.00 . A A . 11 BB9 CB 1 1
12 2299 1 1 12 . HB H -2.644 3.937 5.873 1.00 . A A . 11 BB9 HB 1 1
12 2300 1 1 12 . N N -3.776 2.529 3.039 1.00 . A A . 11 BB9 N 1 1
12 2301 1 1 12 . O O -0.556 2.660 4.651 1.00 . A A . 11 BB9 O 1 1
12 2302 1 1 12 . SG S -4.899 3.920 4.858 1.00 . A A . 11 BB9 SG 1 1
12 2303 1 1 13 THR C C 0.765 1.890 1.270 1.00 . A A . 12 THR C 1 1
12 2304 1 1 13 THR CA C 0.157 1.164 2.457 1.00 . A A . 12 THR CA 1 1
12 2305 1 1 13 THR CB C 0.186 -0.358 2.220 1.00 . A A . 12 THR CB 1 1
12 2306 1 1 13 THR CG2 C -0.019 -1.109 3.517 1.00 . A A . 12 THR CG2 1 1
12 2307 1 1 13 THR H H -1.920 1.450 2.125 1.00 . A A . 12 THR H 1 1
12 2308 1 1 13 THR HA H 0.764 1.363 3.327 1.00 . A A . 12 THR HA 1 1
12 2309 1 1 13 THR HB H 1.148 -0.636 1.811 1.00 . A A . 12 THR HB 1 1
12 2310 1 1 13 THR HG21 H 0.921 -1.153 4.048 1.00 . A A . 12 THR HG21 1 1
12 2311 1 1 13 THR HG22 H -0.361 -2.110 3.303 1.00 . A A . 12 THR HG22 1 1
12 2312 1 1 13 THR HG23 H -0.750 -0.594 4.121 1.00 . A A . 12 THR HG23 1 1
12 2313 1 1 13 THR N N -1.188 1.658 2.742 1.00 . A A . 12 THR N 1 1
12 2314 1 1 13 THR OG1 O -0.900 -0.772 1.296 1.00 . A A . 12 THR OG1 1 1
12 2315 1 1 14 . C C 3.482 2.152 -1.033 1.00 . A A . 13 BB9 C 1 1
12 2316 1 1 14 . CA C 2.198 2.381 -0.297 1.00 . A A . 13 BB9 CA 1 1
12 2317 1 1 14 . CB C 1.217 3.386 -0.574 1.00 . A A . 13 BB9 CB 1 1
12 2318 1 1 14 . HB H 1.273 4.126 -1.359 1.00 . A A . 13 BB9 HB 1 1
12 2319 1 1 14 . N N 1.893 1.580 0.736 1.00 . A A . 13 BB9 N 1 1
12 2320 1 1 14 . SG S -0.041 3.221 0.536 1.00 . A A . 13 BB9 SG 1 1
12 2321 1 1 15 . C C 6.657 2.430 0.897 1.00 . A A . 14 MH6 C 1 1
12 2322 1 1 15 . CA C 5.681 1.977 -0.116 1.00 . A A . 14 MH6 CA 1 1
12 2323 1 1 15 . CB C 6.141 0.952 -1.063 1.00 . A A . 14 MH6 CB 1 1
12 2324 1 1 15 . HB2 H 6.321 0.033 -0.529 1.00 . A A . 14 MH6 HB2 1 1
12 2325 1 1 15 . HB3 H 7.063 1.277 -1.527 1.00 . A A . 14 MH6 HB3 1 1
12 2326 1 1 15 . N N 4.522 2.534 -0.061 1.00 . A A . 14 MH6 N 1 1
12 2327 1 1 16 . C C 9.925 2.219 2.293 1.00 . A A . 15 BB9 C 1 1
12 2328 1 1 16 . CA C 8.549 2.551 1.984 1.00 . A A . 15 BB9 CA 1 1
12 2329 1 1 16 . CB C 7.802 3.521 2.727 1.00 . A A . 15 BB9 CB 1 1
12 2330 1 1 16 . HB H 8.169 4.093 3.567 1.00 . A A . 15 BB9 HB 1 1
12 2331 1 1 16 . N N 7.861 1.973 0.976 1.00 . A A . 15 BB9 N 1 1
12 2332 1 1 16 . O O 10.578 2.734 3.200 1.00 . A A . 15 BB9 O 1 1
12 2333 1 1 16 . SG S 6.254 3.623 2.067 1.00 . A A . 15 BB9 SG 1 1
12 2334 1 1 17 DHA C C 11.924 -0.425 0.608 1.00 . A A . 16 DHA C 1 1
12 2335 1 1 17 DHA CA C 11.765 0.700 1.517 1.00 . A A . 16 DHA CA 1 1
12 2336 1 1 17 DHA CB C 12.768 1.120 2.275 1.00 . A A . 16 DHA CB 1 1
12 2337 1 1 17 DHA H H 9.791 0.923 0.808 1.00 . A A . 16 DHA H 1 1
12 2338 1 1 17 DHA HB1 H 12.630 1.955 2.944 1.00 . A A . 16 DHA HB1 1 1
12 2339 1 1 17 DHA HB2 H 13.726 0.626 2.224 1.00 . A A . 16 DHA HB2 1 1
12 2340 1 1 17 DHA N N 10.408 1.274 1.484 1.00 . A A . 16 DHA N 1 1
12 2341 1 1 17 DHA O O 10.940 -0.747 -0.055 1.00 . A A . 16 DHA O 1 1
12 2342 1 1 18 DHA C C 14.749 -2.747 -0.076 1.00 . A A . 17 DHA C 1 1
12 2343 1 1 18 DHA CA C 13.425 -2.204 -0.327 1.00 . A A . 17 DHA CA 1 1
12 2344 1 1 18 DHA CB C 12.633 -2.732 -1.251 1.00 . A A . 17 DHA CB 1 1
12 2345 1 1 18 DHA H H 13.808 -0.728 1.130 1.00 . A A . 17 DHA H 1 1
12 2346 1 1 18 DHA HB1 H 11.652 -2.320 -1.425 1.00 . A A . 17 DHA HB1 1 1
12 2347 1 1 18 DHA HB2 H 12.972 -3.577 -1.830 1.00 . A A . 17 DHA HB2 1 1
12 2348 1 1 18 DHA N N 13.099 -1.057 0.540 1.00 . A A . 17 DHA N 1 1
12 2349 1 1 18 DHA O O 15.426 -2.208 0.801 1.00 . A A . 17 DHA O 1 1
12 2350 1 1 19 NH2 HN1 H 16.074 -4.148 -0.609 1.00 . A A . 18 NH2 HN1 1 1
12 2351 1 1 19 NH2 HN2 H 14.600 -4.177 -1.468 1.00 . A A . 18 NH2 HN2 1 1
12 2352 1 1 19 NH2 N N 15.180 -3.785 -0.782 1.00 . A A . 18 NH2 N 1 1
13 2353 1 1 1 QUA C10 C -3.832 -2.492 -2.263 1.00 . A A . 0 QUA C10 1 1
13 2354 1 1 1 QUA C11 C -0.534 -1.169 0.055 1.00 . A A . 0 QUA C11 1 1
13 2355 1 1 1 QUA C13 C -2.293 -2.976 -4.248 1.00 . A A . 0 QUA C13 1 1
13 2356 1 1 1 QUA C14 C -2.219 -4.496 -4.282 1.00 . A A . 0 QUA C14 1 1
13 2357 1 1 1 QUA C2 C -1.717 -1.631 -0.739 1.00 . A A . 0 QUA C2 1 1
13 2358 1 1 1 QUA C3 C -1.473 -2.061 -2.036 1.00 . A A . 0 QUA C3 1 1
13 2359 1 1 1 QUA C4 C -2.543 -2.499 -2.817 1.00 . A A . 0 QUA C4 1 1
13 2360 1 1 1 QUA C5 C -5.017 -2.932 -3.013 1.00 . A A . 0 QUA C5 1 1
13 2361 1 1 1 QUA C6 C -6.140 -3.204 -2.423 1.00 . A A . 0 QUA C6 1 1
13 2362 1 1 1 QUA C7 C -6.312 -3.094 -0.903 1.00 . A A . 0 QUA C7 1 1
13 2363 1 1 1 QUA C8 C -5.359 -2.018 -0.306 1.00 . A A . 0 QUA C8 1 1
13 2364 1 1 1 QUA C9 C -3.980 -2.047 -0.958 1.00 . A A . 0 QUA C9 1 1
13 2365 1 1 1 QUA H13 H -3.106 -2.662 -4.881 1.00 . A A . 0 QUA H13 1 1
13 2366 1 1 1 QUA H141 H -2.041 -4.825 -5.295 1.00 . A A . 0 QUA H141 1 1
13 2367 1 1 1 QUA H142 H -3.151 -4.910 -3.926 1.00 . A A . 0 QUA H142 1 1
13 2368 1 1 1 QUA H143 H -1.411 -4.830 -3.647 1.00 . A A . 0 QUA H143 1 1
13 2369 1 1 1 QUA H15 H -0.330 -2.766 -4.259 1.00 . A A . 0 QUA H15 1 1
13 2370 1 1 1 QUA H16 H -6.343 -0.662 -1.346 1.00 . A A . 0 QUA H16 1 1
13 2371 1 1 1 QUA HC3 H -0.469 -2.054 -2.436 1.00 . A A . 0 QUA HC3 1 1
13 2372 1 1 1 QUA HC5 H -4.957 -3.028 -4.086 1.00 . A A . 0 QUA HC5 1 1
13 2373 1 1 1 QUA HC6 H -6.982 -3.522 -3.021 1.00 . A A . 0 QUA HC6 1 1
13 2374 1 1 1 QUA HC71 H -7.330 -2.822 -0.673 1.00 . A A . 0 QUA HC71 1 1
13 2375 1 1 1 QUA HC8 H -5.256 -2.212 0.752 1.00 . A A . 0 QUA HC8 1 1
13 2376 1 1 1 QUA N1 N -2.954 -1.613 -0.173 1.00 . A A . 0 QUA N1 1 1
13 2377 1 1 1 QUA O12 O 0.613 -1.168 -0.394 1.00 . A A . 0 QUA O12 1 1
13 2378 1 1 1 QUA O15 O -1.072 -2.432 -4.767 1.00 . A A . 0 QUA O15 1 1
13 2379 1 1 1 QUA O16 O -5.952 -0.726 -0.471 1.00 . A A . 0 QUA O16 1 1
13 2380 1 1 2 ILE C C -5.172 -4.858 1.937 1.00 . A A . 1 ILE C 1 1
13 2381 1 1 2 ILE CA C -6.403 -4.593 1.092 1.00 . A A . 1 ILE CA 1 1
13 2382 1 1 2 ILE CB C -7.433 -5.721 1.315 1.00 . A A . 1 ILE CB 1 1
13 2383 1 1 2 ILE CD1 C -7.819 -8.221 0.970 1.00 . A A . 1 ILE CD1 1 1
13 2384 1 1 2 ILE CG1 C -6.983 -7.010 0.615 1.00 . A A . 1 ILE CG1 1 1
13 2385 1 1 2 ILE CG2 C -8.801 -5.281 0.810 1.00 . A A . 1 ILE CG2 1 1
13 2386 1 1 2 ILE H H -5.101 -4.677 -0.473 1.00 . A A . 1 ILE H 1 1
13 2387 1 1 2 ILE HA H -6.838 -3.668 1.420 1.00 . A A . 1 ILE HA 1 1
13 2388 1 1 2 ILE HB H -7.511 -5.902 2.377 1.00 . A A . 1 ILE HB 1 1
13 2389 1 1 2 ILE HD11 H -8.829 -8.081 0.614 1.00 . A A . 1 ILE HD11 1 1
13 2390 1 1 2 ILE HD12 H -7.831 -8.350 2.043 1.00 . A A . 1 ILE HD12 1 1
13 2391 1 1 2 ILE HD13 H -7.395 -9.101 0.507 1.00 . A A . 1 ILE HD13 1 1
13 2392 1 1 2 ILE HG12 H -7.043 -6.870 -0.454 1.00 . A A . 1 ILE HG12 1 1
13 2393 1 1 2 ILE HG13 H -5.959 -7.223 0.887 1.00 . A A . 1 ILE HG13 1 1
13 2394 1 1 2 ILE HG21 H -8.760 -5.141 -0.261 1.00 . A A . 1 ILE HG21 1 1
13 2395 1 1 2 ILE HG22 H -9.077 -4.351 1.283 1.00 . A A . 1 ILE HG22 1 1
13 2396 1 1 2 ILE HG23 H -9.534 -6.037 1.046 1.00 . A A . 1 ILE HG23 1 1
13 2397 1 1 2 ILE N N -6.047 -4.457 -0.350 1.00 . A A . 1 ILE N 1 1
13 2398 1 1 2 ILE O O -5.218 -4.779 3.164 1.00 . A A . 1 ILE O 1 1
13 2399 1 1 3 ALA C C -1.679 -5.621 0.965 1.00 . A A . 2 ALA C 1 1
13 2400 1 1 3 ALA CA C -2.834 -5.517 1.952 1.00 . A A . 2 ALA CA 1 1
13 2401 1 1 3 ALA CB C -3.025 -6.822 2.702 1.00 . A A . 2 ALA CB 1 1
13 2402 1 1 3 ALA H H -4.082 -5.152 0.289 1.00 . A A . 2 ALA H 1 1
13 2403 1 1 3 ALA HA H -2.615 -4.741 2.672 1.00 . A A . 2 ALA HA 1 1
13 2404 1 1 3 ALA HB1 H -3.173 -7.623 1.995 1.00 . A A . 2 ALA HB1 1 1
13 2405 1 1 3 ALA HB2 H -3.897 -6.741 3.338 1.00 . A A . 2 ALA HB2 1 1
13 2406 1 1 3 ALA HB3 H -2.155 -7.025 3.306 1.00 . A A . 2 ALA HB3 1 1
13 2407 1 1 3 ALA N N -4.067 -5.164 1.269 1.00 . A A . 2 ALA N 1 1
13 2408 1 1 3 ALA O O -1.740 -6.391 0.007 1.00 . A A . 2 ALA O 1 1
13 2409 1 1 4 DHA C C 1.524 -3.745 0.928 1.00 . A A . 3 DHA C 1 1
13 2410 1 1 4 DHA CA C 0.532 -4.622 0.338 1.00 . A A . 3 DHA CA 1 1
13 2411 1 1 4 DHA CB C 0.697 -5.124 -0.878 1.00 . A A . 3 DHA CB 1 1
13 2412 1 1 4 DHA H H -0.624 -4.375 2.080 1.00 . A A . 3 DHA H 1 1
13 2413 1 1 4 DHA HB1 H -0.057 -5.761 -1.312 1.00 . A A . 3 DHA HB1 1 1
13 2414 1 1 4 DHA HB2 H 1.586 -4.885 -1.443 1.00 . A A . 3 DHA HB2 1 1
13 2415 1 1 4 DHA N N -0.626 -4.841 1.218 1.00 . A A . 3 DHA N 1 1
13 2416 1 1 4 DHA O O 1.294 -3.312 2.055 1.00 . A A . 3 DHA O 1 1
13 2417 1 1 5 ALA C C 3.936 -1.521 -0.473 1.00 . A A . 4 ALA C 1 1
13 2418 1 1 5 ALA CA C 3.540 -2.408 0.697 1.00 . A A . 4 ALA CA 1 1
13 2419 1 1 5 ALA CB C 4.763 -3.040 1.339 1.00 . A A . 4 ALA CB 1 1
13 2420 1 1 5 ALA H H 2.810 -3.920 -0.586 1.00 . A A . 4 ALA H 1 1
13 2421 1 1 5 ALA HA H 3.037 -1.806 1.440 1.00 . A A . 4 ALA HA 1 1
13 2422 1 1 5 ALA HB1 H 5.404 -2.266 1.734 1.00 . A A . 4 ALA HB1 1 1
13 2423 1 1 5 ALA HB2 H 5.303 -3.614 0.600 1.00 . A A . 4 ALA HB2 1 1
13 2424 1 1 5 ALA HB3 H 4.449 -3.692 2.142 1.00 . A A . 4 ALA HB3 1 1
13 2425 1 1 5 ALA N N 2.616 -3.440 0.245 1.00 . A A . 4 ALA N 1 1
13 2426 1 1 5 ALA O O 4.545 -1.995 -1.432 1.00 . A A . 4 ALA O 1 1
13 2427 1 1 6 SER C C 2.671 0.347 -2.581 1.00 . A A . 5 SER C 1 1
13 2428 1 1 6 SER CA C 3.691 0.681 -1.595 1.00 . A A . 5 SER CA 1 1
13 2429 1 1 6 SER CB C 5.130 0.672 -2.191 1.00 . A A . 5 SER CB 1 1
13 2430 1 1 6 SER H H 3.212 0.106 0.458 1.00 . A A . 5 SER H 1 1
13 2431 1 1 6 SER HB2 H 5.340 -0.290 -2.630 1.00 . A A . 5 SER HB2 1 1
13 2432 1 1 6 SER HB3 H 5.211 1.436 -2.950 1.00 . A A . 5 SER HB3 1 1
13 2433 1 1 6 SER N N 3.574 -0.235 -0.394 1.00 . A A . 5 SER N 1 1
13 2434 1 1 7 . C C -0.611 0.688 -3.955 1.00 . A A . 6 BB9 C 1 1
13 2435 1 1 7 . CA C 0.760 0.310 -3.671 1.00 . A A . 6 BB9 CA 1 1
13 2436 1 1 7 . CB C 1.474 -0.648 -4.453 1.00 . A A . 6 BB9 CB 1 1
13 2437 1 1 7 . HB H 1.087 -1.179 -5.311 1.00 . A A . 6 BB9 HB 1 1
13 2438 1 1 7 . N N 1.470 0.828 -2.648 1.00 . A A . 6 BB9 N 1 1
13 2439 1 1 7 . O O -1.279 0.244 -4.889 1.00 . A A . 6 BB9 O 1 1
13 2440 1 1 7 . SG S 3.021 -0.813 -3.808 1.00 . A A . 6 BB9 SG 1 1
13 2441 1 1 8 THR C C -2.534 3.565 -2.921 1.00 . A A . 7 THR C 1 1
13 2442 1 1 8 THR CA C -2.465 2.058 -3.153 1.00 . A A . 7 THR CA 1 1
13 2443 1 1 8 THR CB C -3.371 1.345 -2.128 1.00 . A A . 7 THR CB 1 1
13 2444 1 1 8 THR CG2 C -2.880 1.571 -0.702 1.00 . A A . 7 THR CG2 1 1
13 2445 1 1 8 THR H H -0.502 1.906 -2.371 1.00 . A A . 7 THR H 1 1
13 2446 1 1 8 THR HA H -2.841 1.843 -4.143 1.00 . A A . 7 THR HA 1 1
13 2447 1 1 8 THR HB H -3.353 0.285 -2.333 1.00 . A A . 7 THR HB 1 1
13 2448 1 1 8 THR HG1 H -4.776 2.708 -1.890 1.00 . A A . 7 THR HG1 1 1
13 2449 1 1 8 THR HG21 H -3.060 2.597 -0.418 1.00 . A A . 7 THR HG21 1 1
13 2450 1 1 8 THR HG22 H -1.821 1.363 -0.650 1.00 . A A . 7 THR HG22 1 1
13 2451 1 1 8 THR HG23 H -3.410 0.913 -0.031 1.00 . A A . 7 THR HG23 1 1
13 2452 1 1 8 THR N N -1.089 1.572 -3.082 1.00 . A A . 7 THR N 1 1
13 2453 1 1 8 THR O O -1.553 4.188 -2.513 1.00 . A A . 7 THR O 1 1
13 2454 1 1 8 THR OG1 O -4.717 1.819 -2.248 1.00 . A A . 7 THR OG1 1 1
13 2455 1 1 9 DBU C C -4.947 5.887 -1.914 1.00 . A A . 8 DBU C 1 1
13 2456 1 1 9 DBU CA C -4.005 5.568 -3.013 1.00 . A A . 8 DBU CA 1 1
13 2457 1 1 9 DBU CB C -3.501 6.541 -3.768 1.00 . A A . 8 DBU CB 1 1
13 2458 1 1 9 DBU CG C -2.526 6.283 -4.926 1.00 . A A . 8 DBU CG 1 1
13 2459 1 1 9 DBU HG1 H -2.984 5.618 -5.642 1.00 . A A . 8 DBU HG1 1 1
13 2460 1 1 9 DBU HG2 H -1.622 5.833 -4.544 1.00 . A A . 8 DBU HG2 1 1
13 2461 1 1 9 DBU HG3 H -2.284 7.220 -5.408 1.00 . A A . 8 DBU HG3 1 1
13 2462 1 1 9 DBU N N -3.703 4.143 -3.184 1.00 . A A . 8 DBU N 1 1
13 2463 1 1 10 . C C -6.285 4.889 1.238 1.00 . A A . 9 DCY C 1 1
13 2464 1 1 10 . CA C -6.354 5.557 -0.122 1.00 . A A . 9 DCY CA 1 1
13 2465 1 1 10 . CB C -6.031 7.045 0.004 1.00 . A A . 9 DCY CB 1 1
13 2466 1 1 10 . HA H -7.362 5.466 -0.494 1.00 . A A . 9 DCY HA 1 1
13 2467 1 1 10 . HB2 H -6.920 7.598 0.287 1.00 . A A . 9 DCY HB2 1 1
13 2468 1 1 10 . HB3 H -5.238 7.204 0.713 1.00 . A A . 9 DCY HB3 1 1
13 2469 1 1 10 . N N -5.438 4.977 -1.115 1.00 . A A . 9 DCY N 1 1
13 2470 1 1 10 . O O -6.359 5.598 2.242 1.00 . A A . 9 DCY O 1 1
13 2471 1 1 10 . SG S -5.468 7.514 -1.636 1.00 . A A . 9 DCY SG 1 1
13 2472 1 1 11 . C C -4.937 2.989 3.347 1.00 . A A . 10 TS9 C 1 1
13 2473 1 1 11 . CA C -6.238 2.843 2.555 1.00 . A A . 10 TS9 CA 1 1
13 2474 1 1 11 . CB C -6.595 1.333 2.324 1.00 . A A . 10 TS9 CB 1 1
13 2475 1 1 11 . CD1 C -8.455 -0.085 1.150 1.00 . A A . 10 TS9 CD1 1 1
13 2476 1 1 11 . CG1 C -7.818 1.285 1.341 1.00 . A A . 10 TS9 CG1 1 1
13 2477 1 1 11 . CG2 C -6.927 0.663 3.620 1.00 . A A . 10 TS9 CG2 1 1
13 2478 1 1 11 . H H -5.977 3.067 0.462 1.00 . A A . 10 TS9 H 1 1
13 2479 1 1 11 . HA H -7.037 3.300 3.122 1.00 . A A . 10 TS9 HA 1 1
13 2480 1 1 11 . HD11 H -7.684 -0.837 1.090 1.00 . A A . 10 TS9 HD11 1 1
13 2481 1 1 11 . HD12 H -9.032 -0.088 0.236 1.00 . A A . 10 TS9 HD12 1 1
13 2482 1 1 11 . HD13 H -9.105 -0.300 1.985 1.00 . A A . 10 TS9 HD13 1 1
13 2483 1 1 11 . HD2 H -9.403 1.692 2.443 1.00 . A A . 10 TS9 HD2 1 1
13 2484 1 1 11 . HG1 H -7.512 1.652 0.373 1.00 . A A . 10 TS9 HG1 1 1
13 2485 1 1 11 . HG21 H -7.081 -0.393 3.452 1.00 . A A . 10 TS9 HG21 1 1
13 2486 1 1 11 . HG22 H -7.827 1.096 4.030 1.00 . A A . 10 TS9 HG22 1 1
13 2487 1 1 11 . HG23 H -6.113 0.797 4.317 1.00 . A A . 10 TS9 HG23 1 1
13 2488 1 1 11 . HG3 H -5.067 1.281 1.102 1.00 . A A . 10 TS9 HG3 1 1
13 2489 1 1 11 . N N -6.146 3.565 1.289 1.00 . A A . 10 TS9 N 1 1
13 2490 1 1 11 . OD2 O -8.798 2.181 1.882 1.00 . A A . 10 TS9 OD2 1 1
13 2491 1 1 11 . OG3 O -5.491 0.683 1.720 1.00 . A A . 10 TS9 OG3 1 1
13 2492 1 1 12 . C C -1.442 2.382 3.805 1.00 . A A . 11 BB9 C 1 1
13 2493 1 1 12 . CA C -2.828 2.797 3.917 1.00 . A A . 11 BB9 CA 1 1
13 2494 1 1 12 . CB C -3.291 3.569 5.025 1.00 . A A . 11 BB9 CB 1 1
13 2495 1 1 12 . HB H -2.686 3.907 5.852 1.00 . A A . 11 BB9 HB 1 1
13 2496 1 1 12 . N N -3.786 2.497 3.007 1.00 . A A . 11 BB9 N 1 1
13 2497 1 1 12 . O O -0.573 2.659 4.633 1.00 . A A . 11 BB9 O 1 1
13 2498 1 1 12 . SG S -4.935 3.864 4.827 1.00 . A A . 11 BB9 SG 1 1
13 2499 1 1 13 THR C C 0.780 1.897 1.255 1.00 . A A . 12 THR C 1 1
13 2500 1 1 13 THR CA C 0.166 1.172 2.440 1.00 . A A . 12 THR CA 1 1
13 2501 1 1 13 THR CB C 0.201 -0.349 2.203 1.00 . A A . 12 THR CB 1 1
13 2502 1 1 13 THR CG2 C -0.005 -1.102 3.497 1.00 . A A . 12 THR CG2 1 1
13 2503 1 1 13 THR H H -1.909 1.455 2.088 1.00 . A A . 12 THR H 1 1
13 2504 1 1 13 THR HA H 0.766 1.374 3.314 1.00 . A A . 12 THR HA 1 1
13 2505 1 1 13 THR HB H 1.164 -0.623 1.796 1.00 . A A . 12 THR HB 1 1
13 2506 1 1 13 THR HG21 H -0.729 -0.583 4.106 1.00 . A A . 12 THR HG21 1 1
13 2507 1 1 13 THR HG22 H 0.937 -1.158 4.022 1.00 . A A . 12 THR HG22 1 1
13 2508 1 1 13 THR HG23 H -0.358 -2.098 3.281 1.00 . A A . 12 THR HG23 1 1
13 2509 1 1 13 THR N N -1.185 1.661 2.715 1.00 . A A . 12 THR N 1 1
13 2510 1 1 13 THR OG1 O -0.882 -0.763 1.276 1.00 . A A . 12 THR OG1 1 1
13 2511 1 1 14 . C C 3.504 2.143 -1.043 1.00 . A A . 13 BB9 C 1 1
13 2512 1 1 14 . CA C 2.218 2.380 -0.311 1.00 . A A . 13 BB9 CA 1 1
13 2513 1 1 14 . CB C 1.244 3.391 -0.588 1.00 . A A . 13 BB9 CB 1 1
13 2514 1 1 14 . HB H 1.304 4.130 -1.373 1.00 . A A . 13 BB9 HB 1 1
13 2515 1 1 14 . N N 1.906 1.581 0.723 1.00 . A A . 13 BB9 N 1 1
13 2516 1 1 14 . SG S -0.017 3.232 0.521 1.00 . A A . 13 BB9 SG 1 1
13 2517 1 1 15 . C C 6.674 2.397 0.891 1.00 . A A . 14 MH6 C 1 1
13 2518 1 1 15 . CA C 5.703 1.957 -0.133 1.00 . A A . 14 MH6 CA 1 1
13 2519 1 1 15 . CB C 6.165 0.950 -1.102 1.00 . A A . 14 MH6 CB 1 1
13 2520 1 1 15 . HB2 H 6.369 0.028 -0.580 1.00 . A A . 14 MH6 HB2 1 1
13 2521 1 1 15 . HB3 H 7.073 1.295 -1.576 1.00 . A A . 14 MH6 HB3 1 1
13 2522 1 1 15 . N N 4.542 2.508 -0.067 1.00 . A A . 14 MH6 N 1 1
13 2523 1 1 16 . C C 9.943 2.228 2.302 1.00 . A A . 15 BB9 C 1 1
13 2524 1 1 16 . CA C 8.560 2.531 1.990 1.00 . A A . 15 BB9 CA 1 1
13 2525 1 1 16 . CB C 7.789 3.463 2.753 1.00 . A A . 15 BB9 CB 1 1
13 2526 1 1 16 . HB H 8.140 4.020 3.610 1.00 . A A . 15 BB9 HB 1 1
13 2527 1 1 16 . N N 7.890 1.964 0.961 1.00 . A A . 15 BB9 N 1 1
13 2528 1 1 16 . O O 10.568 2.731 3.235 1.00 . A A . 15 BB9 O 1 1
13 2529 1 1 16 . SG S 6.242 3.549 2.091 1.00 . A A . 15 BB9 SG 1 1
13 2530 1 1 17 DHA C C 12.078 -0.263 0.546 1.00 . A A . 16 DHA C 1 1
13 2531 1 1 17 DHA CA C 11.847 0.803 1.508 1.00 . A A . 16 DHA CA 1 1
13 2532 1 1 17 DHA CB C 12.813 1.213 2.319 1.00 . A A . 16 DHA CB 1 1
13 2533 1 1 17 DHA H H 9.882 0.992 0.760 1.00 . A A . 16 DHA H 1 1
13 2534 1 1 17 DHA HB1 H 12.628 2.003 3.029 1.00 . A A . 16 DHA HB1 1 1
13 2535 1 1 17 DHA HB2 H 13.789 0.754 2.271 1.00 . A A . 16 DHA HB2 1 1
13 2536 1 1 17 DHA N N 10.472 1.333 1.464 1.00 . A A . 16 DHA N 1 1
13 2537 1 1 17 DHA O O 11.131 -0.583 -0.171 1.00 . A A . 16 DHA O 1 1
13 2538 1 1 18 DHA C C 14.976 -2.503 -0.079 1.00 . A A . 17 DHA C 1 1
13 2539 1 1 18 DHA CA C 13.678 -1.942 -0.410 1.00 . A A . 17 DHA CA 1 1
13 2540 1 1 18 DHA CB C 12.969 -2.409 -1.428 1.00 . A A . 17 DHA CB 1 1
13 2541 1 1 18 DHA H H 13.950 -0.523 1.124 1.00 . A A . 17 DHA H 1 1
13 2542 1 1 18 DHA HB1 H 12.006 -1.983 -1.660 1.00 . A A . 17 DHA HB1 1 1
13 2543 1 1 18 DHA HB2 H 13.357 -3.220 -2.026 1.00 . A A . 17 DHA HB2 1 1
13 2544 1 1 18 DHA N N 13.277 -0.847 0.492 1.00 . A A . 17 DHA N 1 1
13 2545 1 1 18 DHA O O 15.576 -2.019 0.882 1.00 . A A . 17 DHA O 1 1
13 2546 1 1 19 NH2 HN1 H 16.342 -3.878 -0.575 1.00 . A A . 18 NH2 HN1 1 1
13 2547 1 1 19 NH2 HN2 H 14.947 -3.850 -1.557 1.00 . A A . 18 NH2 HN2 1 1
13 2548 1 1 19 NH2 N N 15.467 -3.501 -0.805 1.00 . A A . 18 NH2 N 1 1
14 2549 1 1 1 QUA C10 C -3.918 -2.489 -2.262 1.00 . A A . 0 QUA C10 1 1
14 2550 1 1 1 QUA C11 C -0.582 -1.194 0.015 1.00 . A A . 0 QUA C11 1 1
14 2551 1 1 1 QUA C13 C -2.412 -2.989 -4.266 1.00 . A A . 0 QUA C13 1 1
14 2552 1 1 1 QUA C14 C -2.356 -4.509 -4.302 1.00 . A A . 0 QUA C14 1 1
14 2553 1 1 1 QUA C2 C -1.777 -1.647 -0.766 1.00 . A A . 0 QUA C2 1 1
14 2554 1 1 1 QUA C3 C -1.554 -2.080 -2.067 1.00 . A A . 0 QUA C3 1 1
14 2555 1 1 1 QUA C4 C -2.637 -2.508 -2.834 1.00 . A A . 0 QUA C4 1 1
14 2556 1 1 1 QUA C5 C -5.119 -2.919 -2.995 1.00 . A A . 0 QUA C5 1 1
14 2557 1 1 1 QUA C6 C -6.231 -3.192 -2.383 1.00 . A A . 0 QUA C6 1 1
14 2558 1 1 1 QUA C7 C -6.367 -3.092 -0.861 1.00 . A A . 0 QUA C7 1 1
14 2559 1 1 1 QUA C8 C -5.415 -2.003 -0.288 1.00 . A A . 0 QUA C8 1 1
14 2560 1 1 1 QUA C9 C -4.045 -2.043 -0.956 1.00 . A A . 0 QUA C9 1 1
14 2561 1 1 1 QUA H13 H -3.230 -2.665 -4.889 1.00 . A A . 0 QUA H13 1 1
14 2562 1 1 1 QUA H141 H -2.178 -4.840 -5.314 1.00 . A A . 0 QUA H141 1 1
14 2563 1 1 1 QUA H142 H -3.296 -4.913 -3.952 1.00 . A A . 0 QUA H142 1 1
14 2564 1 1 1 QUA H143 H -1.556 -4.855 -3.664 1.00 . A A . 0 QUA H143 1 1
14 2565 1 1 1 QUA H15 H -1.392 -1.883 -5.545 1.00 . A A . 0 QUA H15 1 1
14 2566 1 1 1 QUA H16 H -5.374 -0.031 -0.259 1.00 . A A . 0 QUA H16 1 1
14 2567 1 1 1 QUA HC3 H -0.555 -2.082 -2.479 1.00 . A A . 0 QUA HC3 1 1
14 2568 1 1 1 QUA HC5 H -5.079 -3.006 -4.069 1.00 . A A . 0 QUA HC5 1 1
14 2569 1 1 1 QUA HC6 H -7.087 -3.501 -2.966 1.00 . A A . 0 QUA HC6 1 1
14 2570 1 1 1 QUA HC71 H -7.383 -2.837 -0.604 1.00 . A A . 0 QUA HC71 1 1
14 2571 1 1 1 QUA HC8 H -5.301 -2.179 0.772 1.00 . A A . 0 QUA HC8 1 1
14 2572 1 1 1 QUA N1 N -3.007 -1.619 -0.185 1.00 . A A . 0 QUA N1 1 1
14 2573 1 1 1 QUA O12 O 0.561 -1.204 -0.444 1.00 . A A . 0 QUA O12 1 1
14 2574 1 1 1 QUA O15 O -1.193 -2.459 -4.802 1.00 . A A . 0 QUA O15 1 1
14 2575 1 1 1 QUA O16 O -6.013 -0.714 -0.470 1.00 . A A . 0 QUA O16 1 1
14 2576 1 1 2 ILE C C -5.127 -4.784 1.953 1.00 . A A . 1 ILE C 1 1
14 2577 1 1 2 ILE CA C -6.387 -4.607 1.126 1.00 . A A . 1 ILE CA 1 1
14 2578 1 1 2 ILE CB C -7.324 -5.809 1.370 1.00 . A A . 1 ILE CB 1 1
14 2579 1 1 2 ILE CD1 C -7.498 -8.331 1.021 1.00 . A A . 1 ILE CD1 1 1
14 2580 1 1 2 ILE CG1 C -6.832 -7.039 0.599 1.00 . A A . 1 ILE CG1 1 1
14 2581 1 1 2 ILE CG2 C -8.749 -5.456 0.966 1.00 . A A . 1 ILE CG2 1 1
14 2582 1 1 2 ILE H H -5.115 -4.651 -0.465 1.00 . A A . 1 ILE H 1 1
14 2583 1 1 2 ILE HA H -6.885 -3.716 1.459 1.00 . A A . 1 ILE HA 1 1
14 2584 1 1 2 ILE HB H -7.321 -6.031 2.427 1.00 . A A . 1 ILE HB 1 1
14 2585 1 1 2 ILE HD11 H -7.076 -9.153 0.462 1.00 . A A . 1 ILE HD11 1 1
14 2586 1 1 2 ILE HD12 H -8.559 -8.271 0.825 1.00 . A A . 1 ILE HD12 1 1
14 2587 1 1 2 ILE HD13 H -7.335 -8.491 2.076 1.00 . A A . 1 ILE HD13 1 1
14 2588 1 1 2 ILE HG12 H -7.026 -6.897 -0.453 1.00 . A A . 1 ILE HG12 1 1
14 2589 1 1 2 ILE HG13 H -5.768 -7.151 0.751 1.00 . A A . 1 ILE HG13 1 1
14 2590 1 1 2 ILE HG21 H -9.058 -4.560 1.484 1.00 . A A . 1 ILE HG21 1 1
14 2591 1 1 2 ILE HG22 H -9.411 -6.268 1.229 1.00 . A A . 1 ILE HG22 1 1
14 2592 1 1 2 ILE HG23 H -8.790 -5.288 -0.099 1.00 . A A . 1 ILE HG23 1 1
14 2593 1 1 2 ILE N N -6.063 -4.452 -0.323 1.00 . A A . 1 ILE N 1 1
14 2594 1 1 2 ILE O O -5.140 -4.598 3.170 1.00 . A A . 1 ILE O 1 1
14 2595 1 1 3 ALA C C -1.638 -5.557 0.973 1.00 . A A . 2 ALA C 1 1
14 2596 1 1 3 ALA CA C -2.787 -5.429 1.968 1.00 . A A . 2 ALA CA 1 1
14 2597 1 1 3 ALA CB C -2.934 -6.695 2.792 1.00 . A A . 2 ALA CB 1 1
14 2598 1 1 3 ALA H H -4.077 -5.212 0.307 1.00 . A A . 2 ALA H 1 1
14 2599 1 1 3 ALA HA H -2.578 -4.610 2.641 1.00 . A A . 2 ALA HA 1 1
14 2600 1 1 3 ALA HB1 H -2.092 -6.792 3.459 1.00 . A A . 2 ALA HB1 1 1
14 2601 1 1 3 ALA HB2 H -2.978 -7.548 2.134 1.00 . A A . 2 ALA HB2 1 1
14 2602 1 1 3 ALA HB3 H -3.847 -6.636 3.368 1.00 . A A . 2 ALA HB3 1 1
14 2603 1 1 3 ALA N N -4.038 -5.142 1.285 1.00 . A A . 2 ALA N 1 1
14 2604 1 1 3 ALA O O -1.710 -6.341 0.027 1.00 . A A . 2 ALA O 1 1
14 2605 1 1 4 DHA C C 1.581 -3.714 0.907 1.00 . A A . 3 DHA C 1 1
14 2606 1 1 4 DHA CA C 0.581 -4.589 0.328 1.00 . A A . 3 DHA CA 1 1
14 2607 1 1 4 DHA CB C 0.742 -5.115 -0.878 1.00 . A A . 3 DHA CB 1 1
14 2608 1 1 4 DHA H H -0.570 -4.302 2.065 1.00 . A A . 3 DHA H 1 1
14 2609 1 1 4 DHA HB1 H -0.017 -5.752 -1.300 1.00 . A A . 3 DHA HB1 1 1
14 2610 1 1 4 DHA HB2 H 1.634 -4.894 -1.446 1.00 . A A . 3 DHA HB2 1 1
14 2611 1 1 4 DHA N N -0.578 -4.783 1.212 1.00 . A A . 3 DHA N 1 1
14 2612 1 1 4 DHA O O 1.354 -3.265 2.028 1.00 . A A . 3 DHA O 1 1
14 2613 1 1 5 ALA C C 4.001 -1.504 -0.490 1.00 . A A . 4 ALA C 1 1
14 2614 1 1 5 ALA CA C 3.616 -2.409 0.672 1.00 . A A . 4 ALA CA 1 1
14 2615 1 1 5 ALA CB C 4.842 -3.067 1.281 1.00 . A A . 4 ALA CB 1 1
14 2616 1 1 5 ALA H H 2.857 -3.905 -0.615 1.00 . A A . 4 ALA H 1 1
14 2617 1 1 5 ALA HA H 3.133 -1.816 1.434 1.00 . A A . 4 ALA HA 1 1
14 2618 1 1 5 ALA HB1 H 4.535 -3.713 2.091 1.00 . A A . 4 ALA HB1 1 1
14 2619 1 1 5 ALA HB2 H 5.509 -2.306 1.660 1.00 . A A . 4 ALA HB2 1 1
14 2620 1 1 5 ALA HB3 H 5.350 -3.650 0.528 1.00 . A A . 4 ALA HB3 1 1
14 2621 1 1 5 ALA N N 2.674 -3.423 0.220 1.00 . A A . 4 ALA N 1 1
14 2622 1 1 5 ALA O O 4.631 -1.957 -1.444 1.00 . A A . 4 ALA O 1 1
14 2623 1 1 6 SER C C 2.697 0.349 -2.589 1.00 . A A . 5 SER C 1 1
14 2624 1 1 6 SER CA C 3.709 0.699 -1.601 1.00 . A A . 5 SER CA 1 1
14 2625 1 1 6 SER CB C 5.149 0.716 -2.194 1.00 . A A . 5 SER CB 1 1
14 2626 1 1 6 SER H H 3.223 0.099 0.445 1.00 . A A . 5 SER H 1 1
14 2627 1 1 6 SER HB2 H 5.374 -0.238 -2.643 1.00 . A A . 5 SER HB2 1 1
14 2628 1 1 6 SER HB3 H 5.221 1.491 -2.942 1.00 . A A . 5 SER HB3 1 1
14 2629 1 1 6 SER N N 3.605 -0.227 -0.405 1.00 . A A . 5 SER N 1 1
14 2630 1 1 7 . C C -0.583 0.647 -3.974 1.00 . A A . 6 BB9 C 1 1
14 2631 1 1 7 . CA C 0.791 0.286 -3.686 1.00 . A A . 6 BB9 CA 1 1
14 2632 1 1 7 . CB C 1.519 -0.665 -4.462 1.00 . A A . 6 BB9 CB 1 1
14 2633 1 1 7 . HB H 1.141 -1.201 -5.320 1.00 . A A . 6 BB9 HB 1 1
14 2634 1 1 7 . N N 1.491 0.816 -2.661 1.00 . A A . 6 BB9 N 1 1
14 2635 1 1 7 . O O -1.243 0.199 -4.911 1.00 . A A . 6 BB9 O 1 1
14 2636 1 1 7 . SG S 3.066 -0.808 -3.812 1.00 . A A . 6 BB9 SG 1 1
14 2637 1 1 8 THR C C -2.497 3.523 -2.951 1.00 . A A . 7 THR C 1 1
14 2638 1 1 8 THR CA C -2.443 2.017 -3.184 1.00 . A A . 7 THR CA 1 1
14 2639 1 1 8 THR CB C -3.365 1.313 -2.165 1.00 . A A . 7 THR CB 1 1
14 2640 1 1 8 THR CG2 C -2.889 1.547 -0.737 1.00 . A A . 7 THR CG2 1 1
14 2641 1 1 8 THR H H -0.498 1.840 -2.369 1.00 . A A . 7 THR H 1 1
14 2642 1 1 8 THR HA H -2.813 1.803 -4.177 1.00 . A A . 7 THR HA 1 1
14 2643 1 1 8 THR HB H -3.345 0.252 -2.365 1.00 . A A . 7 THR HB 1 1
14 2644 1 1 8 THR HG1 H -5.262 1.390 -1.630 1.00 . A A . 7 THR HG1 1 1
14 2645 1 1 8 THR HG21 H -3.435 0.899 -0.066 1.00 . A A . 7 THR HG21 1 1
14 2646 1 1 8 THR HG22 H -3.066 2.577 -0.462 1.00 . A A . 7 THR HG22 1 1
14 2647 1 1 8 THR HG23 H -1.834 1.331 -0.668 1.00 . A A . 7 THR HG23 1 1
14 2648 1 1 8 THR N N -1.074 1.521 -3.096 1.00 . A A . 7 THR N 1 1
14 2649 1 1 8 THR O O -1.496 4.142 -2.586 1.00 . A A . 7 THR O 1 1
14 2650 1 1 8 THR OG1 O -4.709 1.788 -2.307 1.00 . A A . 7 THR OG1 1 1
14 2651 1 1 9 DBU C C -4.898 5.872 -1.905 1.00 . A A . 8 DBU C 1 1
14 2652 1 1 9 DBU CA C -3.951 5.538 -2.995 1.00 . A A . 8 DBU CA 1 1
14 2653 1 1 9 DBU CB C -3.419 6.501 -3.744 1.00 . A A . 8 DBU CB 1 1
14 2654 1 1 9 DBU CG C -2.434 6.227 -4.891 1.00 . A A . 8 DBU CG 1 1
14 2655 1 1 9 DBU HG1 H -1.549 5.750 -4.497 1.00 . A A . 8 DBU HG1 1 1
14 2656 1 1 9 DBU HG2 H -2.160 7.158 -5.362 1.00 . A A . 8 DBU HG2 1 1
14 2657 1 1 9 DBU HG3 H -2.899 5.578 -5.619 1.00 . A A . 8 DBU HG3 1 1
14 2658 1 1 9 DBU N N -3.672 4.108 -3.163 1.00 . A A . 8 DBU N 1 1
14 2659 1 1 10 . C C -6.264 4.918 1.253 1.00 . A A . 9 DCY C 1 1
14 2660 1 1 10 . CA C -6.317 5.569 -0.117 1.00 . A A . 9 DCY CA 1 1
14 2661 1 1 10 . CB C -5.990 7.057 -0.010 1.00 . A A . 9 DCY CB 1 1
14 2662 1 1 10 . HA H -7.323 5.477 -0.496 1.00 . A A . 9 DCY HA 1 1
14 2663 1 1 10 . HB2 H -6.879 7.618 0.263 1.00 . A A . 9 DCY HB2 1 1
14 2664 1 1 10 . HB3 H -5.199 7.224 0.701 1.00 . A A . 9 DCY HB3 1 1
14 2665 1 1 10 . N N -5.396 4.973 -1.097 1.00 . A A . 9 DCY N 1 1
14 2666 1 1 10 . O O -6.357 5.641 2.245 1.00 . A A . 9 DCY O 1 1
14 2667 1 1 10 . SG S -5.418 7.505 -1.652 1.00 . A A . 9 DCY SG 1 1
14 2668 1 1 11 . C C -4.913 3.005 3.386 1.00 . A A . 10 TS9 C 1 1
14 2669 1 1 11 . CA C -6.224 2.891 2.603 1.00 . A A . 10 TS9 CA 1 1
14 2670 1 1 11 . CB C -6.635 1.392 2.387 1.00 . A A . 10 TS9 CB 1 1
14 2671 1 1 11 . CD1 C -8.558 0.022 1.256 1.00 . A A . 10 TS9 CD1 1 1
14 2672 1 1 11 . CG1 C -7.927 1.388 1.497 1.00 . A A . 10 TS9 CG1 1 1
14 2673 1 1 11 . CG2 C -6.892 0.719 3.701 1.00 . A A . 10 TS9 CG2 1 1
14 2674 1 1 11 . H H -5.937 3.086 0.508 1.00 . A A . 10 TS9 H 1 1
14 2675 1 1 11 . HA H -7.005 3.380 3.168 1.00 . A A . 10 TS9 HA 1 1
14 2676 1 1 11 . HD11 H -9.289 0.097 0.465 1.00 . A A . 10 TS9 HD11 1 1
14 2677 1 1 11 . HD12 H -9.042 -0.315 2.161 1.00 . A A . 10 TS9 HD12 1 1
14 2678 1 1 11 . HD13 H -7.793 -0.685 0.974 1.00 . A A . 10 TS9 HD13 1 1
14 2679 1 1 11 . HD2 H -9.694 2.255 1.662 1.00 . A A . 10 TS9 HD2 1 1
14 2680 1 1 11 . HG1 H -7.699 1.824 0.536 1.00 . A A . 10 TS9 HG1 1 1
14 2681 1 1 11 . HG21 H -7.180 -0.308 3.531 1.00 . A A . 10 TS9 HG21 1 1
14 2682 1 1 11 . HG22 H -7.686 1.234 4.221 1.00 . A A . 10 TS9 HG22 1 1
14 2683 1 1 11 . HG23 H -5.996 0.742 4.302 1.00 . A A . 10 TS9 HG23 1 1
14 2684 1 1 11 . HG3 H -4.923 1.352 1.439 1.00 . A A . 10 TS9 HG3 1 1
14 2685 1 1 11 . N N -6.119 3.596 1.326 1.00 . A A . 10 TS9 N 1 1
14 2686 1 1 11 . OD2 O -8.877 2.228 2.166 1.00 . A A . 10 TS9 OD2 1 1
14 2687 1 1 11 . OG3 O -5.595 0.720 1.703 1.00 . A A . 10 TS9 OG3 1 1
14 2688 1 1 12 . C C -1.422 2.350 3.809 1.00 . A A . 11 BB9 C 1 1
14 2689 1 1 12 . CA C -2.803 2.777 3.937 1.00 . A A . 11 BB9 CA 1 1
14 2690 1 1 12 . CB C -3.249 3.536 5.063 1.00 . A A . 11 BB9 CB 1 1
14 2691 1 1 12 . HB H -2.633 3.852 5.893 1.00 . A A . 11 BB9 HB 1 1
14 2692 1 1 12 . N N -3.771 2.506 3.028 1.00 . A A . 11 BB9 N 1 1
14 2693 1 1 12 . O O -0.543 2.607 4.632 1.00 . A A . 11 BB9 O 1 1
14 2694 1 1 12 . SG S -4.890 3.854 4.881 1.00 . A A . 11 BB9 SG 1 1
14 2695 1 1 13 THR C C 0.771 1.873 1.237 1.00 . A A . 12 THR C 1 1
14 2696 1 1 13 THR CA C 0.159 1.137 2.415 1.00 . A A . 12 THR CA 1 1
14 2697 1 1 13 THR CB C 0.175 -0.381 2.159 1.00 . A A . 12 THR CB 1 1
14 2698 1 1 13 THR CG2 C -0.031 -1.147 3.447 1.00 . A A . 12 THR CG2 1 1
14 2699 1 1 13 THR H H -1.916 1.448 2.086 1.00 . A A . 12 THR H 1 1
14 2700 1 1 13 THR HA H 0.769 1.320 3.287 1.00 . A A . 12 THR HA 1 1
14 2701 1 1 13 THR HB H 1.133 -0.661 1.744 1.00 . A A . 12 THR HB 1 1
14 2702 1 1 13 THR HG21 H -0.389 -2.138 3.223 1.00 . A A . 12 THR HG21 1 1
14 2703 1 1 13 THR HG22 H -0.750 -0.630 4.064 1.00 . A A . 12 THR HG22 1 1
14 2704 1 1 13 THR HG23 H 0.914 -1.214 3.968 1.00 . A A . 12 THR HG23 1 1
14 2705 1 1 13 THR N N -1.183 1.638 2.708 1.00 . A A . 12 THR N 1 1
14 2706 1 1 13 THR OG1 O -0.918 -0.775 1.236 1.00 . A A . 12 THR OG1 1 1
14 2707 1 1 14 . C C 3.502 2.156 -1.044 1.00 . A A . 13 BB9 C 1 1
14 2708 1 1 14 . CA C 2.212 2.377 -0.317 1.00 . A A . 13 BB9 CA 1 1
14 2709 1 1 14 . CB C 1.230 3.381 -0.593 1.00 . A A . 13 BB9 CB 1 1
14 2710 1 1 14 . HB H 1.290 4.125 -1.374 1.00 . A A . 13 BB9 HB 1 1
14 2711 1 1 14 . N N 1.903 1.569 0.710 1.00 . A A . 13 BB9 N 1 1
14 2712 1 1 14 . SG S -0.035 3.205 0.508 1.00 . A A . 13 BB9 SG 1 1
14 2713 1 1 15 . C C 6.653 2.432 0.913 1.00 . A A . 14 MH6 C 1 1
14 2714 1 1 15 . CA C 5.696 1.989 -0.122 1.00 . A A . 14 MH6 CA 1 1
14 2715 1 1 15 . CB C 6.175 0.995 -1.097 1.00 . A A . 14 MH6 CB 1 1
14 2716 1 1 15 . HB2 H 6.387 0.072 -0.583 1.00 . A A . 14 MH6 HB2 1 1
14 2717 1 1 15 . HB3 H 7.082 1.356 -1.562 1.00 . A A . 14 MH6 HB3 1 1
14 2718 1 1 15 . N N 4.529 2.526 -0.059 1.00 . A A . 14 MH6 N 1 1
14 2719 1 1 16 . C C 9.899 2.267 2.379 1.00 . A A . 15 BB9 C 1 1
14 2720 1 1 16 . CA C 8.523 2.570 2.042 1.00 . A A . 15 BB9 CA 1 1
14 2721 1 1 16 . CB C 7.740 3.510 2.786 1.00 . A A . 15 BB9 CB 1 1
14 2722 1 1 16 . HB H 8.078 4.071 3.645 1.00 . A A . 15 BB9 HB 1 1
14 2723 1 1 16 . N N 7.867 1.997 1.006 1.00 . A A . 15 BB9 N 1 1
14 2724 1 1 16 . O O 10.512 2.781 3.314 1.00 . A A . 15 BB9 O 1 1
14 2725 1 1 16 . SG S 6.204 3.593 2.099 1.00 . A A . 15 BB9 SG 1 1
14 2726 1 1 17 DHA C C 12.048 -0.264 0.699 1.00 . A A . 16 DHA C 1 1
14 2727 1 1 17 DHA CA C 11.817 0.840 1.618 1.00 . A A . 16 DHA CA 1 1
14 2728 1 1 17 DHA CB C 12.787 1.298 2.397 1.00 . A A . 16 DHA CB 1 1
14 2729 1 1 17 DHA H H 9.844 0.981 0.879 1.00 . A A . 16 DHA H 1 1
14 2730 1 1 17 DHA HB1 H 12.599 2.116 3.073 1.00 . A A . 16 DHA HB1 1 1
14 2731 1 1 17 DHA HB2 H 13.768 0.849 2.357 1.00 . A A . 16 DHA HB2 1 1
14 2732 1 1 17 DHA N N 10.435 1.352 1.567 1.00 . A A . 16 DHA N 1 1
14 2733 1 1 17 DHA O O 11.093 -0.628 0.014 1.00 . A A . 16 DHA O 1 1
14 2734 1 1 18 DHA C C 15.048 -2.344 -0.041 1.00 . A A . 17 DHA C 1 1
14 2735 1 1 18 DHA CA C 13.659 -1.954 -0.226 1.00 . A A . 17 DHA CA 1 1
14 2736 1 1 18 DHA CB C 12.881 -2.582 -1.096 1.00 . A A . 17 DHA CB 1 1
14 2737 1 1 18 DHA H H 13.944 -0.455 1.231 1.00 . A A . 17 DHA H 1 1
14 2738 1 1 18 DHA HB1 H 11.853 -2.282 -1.222 1.00 . A A . 17 DHA HB1 1 1
14 2739 1 1 18 DHA HB2 H 13.277 -3.398 -1.681 1.00 . A A . 17 DHA HB2 1 1
14 2740 1 1 18 DHA N N 13.258 -0.829 0.640 1.00 . A A . 17 DHA N 1 1
14 2741 1 1 18 DHA O O 15.709 -1.716 0.786 1.00 . A A . 17 DHA O 1 1
14 2742 1 1 19 NH2 HN1 H 16.487 -3.605 -0.625 1.00 . A A . 18 NH2 HN1 1 1
14 2743 1 1 19 NH2 HN2 H 14.979 -3.812 -1.398 1.00 . A A . 18 NH2 HN2 1 1
14 2744 1 1 19 NH2 N N 15.550 -3.346 -0.753 1.00 . A A . 18 NH2 N 1 1
15 2745 1 1 1 QUA C10 C -3.796 -2.502 -2.273 1.00 . A A . 0 QUA C10 1 1
15 2746 1 1 1 QUA C11 C -0.522 -1.151 0.063 1.00 . A A . 0 QUA C11 1 1
15 2747 1 1 1 QUA C13 C -2.247 -2.961 -4.252 1.00 . A A . 0 QUA C13 1 1
15 2748 1 1 1 QUA C14 C -2.153 -4.479 -4.295 1.00 . A A . 0 QUA C14 1 1
15 2749 1 1 1 QUA C2 C -1.697 -1.623 -0.735 1.00 . A A . 0 QUA C2 1 1
15 2750 1 1 1 QUA C3 C -1.445 -2.045 -2.035 1.00 . A A . 0 QUA C3 1 1
15 2751 1 1 1 QUA C4 C -2.506 -2.493 -2.821 1.00 . A A . 0 QUA C4 1 1
15 2752 1 1 1 QUA C5 C -4.975 -2.953 -3.029 1.00 . A A . 0 QUA C5 1 1
15 2753 1 1 1 QUA C6 C -6.095 -3.243 -2.444 1.00 . A A . 0 QUA C6 1 1
15 2754 1 1 1 QUA C7 C -6.271 -3.142 -0.926 1.00 . A A . 0 QUA C7 1 1
15 2755 1 1 1 QUA C8 C -5.337 -2.056 -0.321 1.00 . A A . 0 QUA C8 1 1
15 2756 1 1 1 QUA C9 C -3.955 -2.065 -0.965 1.00 . A A . 0 QUA C9 1 1
15 2757 1 1 1 QUA H13 H -3.064 -2.654 -4.887 1.00 . A A . 0 QUA H13 1 1
15 2758 1 1 1 QUA H141 H -1.346 -4.807 -3.658 1.00 . A A . 0 QUA H141 1 1
15 2759 1 1 1 QUA H142 H -1.963 -4.799 -5.310 1.00 . A A . 0 QUA H142 1 1
15 2760 1 1 1 QUA H143 H -3.081 -4.907 -3.950 1.00 . A A . 0 QUA H143 1 1
15 2761 1 1 1 QUA H15 H -0.368 -3.087 -4.837 1.00 . A A . 0 QUA H15 1 1
15 2762 1 1 1 QUA H16 H -5.685 -0.397 -1.330 1.00 . A A . 0 QUA H16 1 1
15 2763 1 1 1 QUA HC3 H -0.440 -2.026 -2.430 1.00 . A A . 0 QUA HC3 1 1
15 2764 1 1 1 QUA HC5 H -4.909 -3.045 -4.102 1.00 . A A . 0 QUA HC5 1 1
15 2765 1 1 1 QUA HC6 H -6.930 -3.568 -3.047 1.00 . A A . 0 QUA HC6 1 1
15 2766 1 1 1 QUA HC71 H -7.295 -2.889 -0.696 1.00 . A A . 0 QUA HC71 1 1
15 2767 1 1 1 QUA HC8 H -5.237 -2.253 0.738 1.00 . A A . 0 QUA HC8 1 1
15 2768 1 1 1 QUA N1 N -2.937 -1.623 -0.176 1.00 . A A . 0 QUA N1 1 1
15 2769 1 1 1 QUA O12 O 0.625 -1.128 -0.385 1.00 . A A . 0 QUA O12 1 1
15 2770 1 1 1 QUA O15 O -1.035 -2.399 -4.768 1.00 . A A . 0 QUA O15 1 1
15 2771 1 1 1 QUA O16 O -5.948 -0.771 -0.485 1.00 . A A . 0 QUA O16 1 1
15 2772 1 1 2 ILE C C -5.180 -4.930 1.928 1.00 . A A . 1 ILE C 1 1
15 2773 1 1 2 ILE CA C -6.386 -4.667 1.045 1.00 . A A . 1 ILE CA 1 1
15 2774 1 1 2 ILE CB C -7.403 -5.817 1.210 1.00 . A A . 1 ILE CB 1 1
15 2775 1 1 2 ILE CD1 C -7.749 -8.308 0.766 1.00 . A A . 1 ILE CD1 1 1
15 2776 1 1 2 ILE CG1 C -6.918 -7.074 0.476 1.00 . A A . 1 ILE CG1 1 1
15 2777 1 1 2 ILE CG2 C -8.770 -5.386 0.694 1.00 . A A . 1 ILE CG2 1 1
15 2778 1 1 2 ILE H H -5.022 -4.684 -0.468 1.00 . A A . 1 ILE H 1 1
15 2779 1 1 2 ILE HA H -6.850 -3.756 1.373 1.00 . A A . 1 ILE HA 1 1
15 2780 1 1 2 ILE HB H -7.497 -6.037 2.263 1.00 . A A . 1 ILE HB 1 1
15 2781 1 1 2 ILE HD11 H -7.814 -8.456 1.834 1.00 . A A . 1 ILE HD11 1 1
15 2782 1 1 2 ILE HD12 H -7.284 -9.170 0.310 1.00 . A A . 1 ILE HD12 1 1
15 2783 1 1 2 ILE HD13 H -8.741 -8.179 0.359 1.00 . A A . 1 ILE HD13 1 1
15 2784 1 1 2 ILE HG12 H -6.952 -6.897 -0.589 1.00 . A A . 1 ILE HG12 1 1
15 2785 1 1 2 ILE HG13 H -5.900 -7.284 0.768 1.00 . A A . 1 ILE HG13 1 1
15 2786 1 1 2 ILE HG21 H -9.057 -4.460 1.168 1.00 . A A . 1 ILE HG21 1 1
15 2787 1 1 2 ILE HG22 H -9.499 -6.149 0.923 1.00 . A A . 1 ILE HG22 1 1
15 2788 1 1 2 ILE HG23 H -8.723 -5.243 -0.376 1.00 . A A . 1 ILE HG23 1 1
15 2789 1 1 2 ILE N N -5.981 -4.500 -0.381 1.00 . A A . 1 ILE N 1 1
15 2790 1 1 2 ILE O O -5.270 -4.860 3.154 1.00 . A A . 1 ILE O 1 1
15 2791 1 1 3 ALA C C -1.650 -5.671 1.056 1.00 . A A . 2 ALA C 1 1
15 2792 1 1 3 ALA CA C -2.830 -5.549 2.016 1.00 . A A . 2 ALA CA 1 1
15 2793 1 1 3 ALA CB C -3.023 -6.833 2.802 1.00 . A A . 2 ALA CB 1 1
15 2794 1 1 3 ALA H H -4.039 -5.223 0.315 1.00 . A A . 2 ALA H 1 1
15 2795 1 1 3 ALA HA H -2.632 -4.749 2.716 1.00 . A A . 2 ALA HA 1 1
15 2796 1 1 3 ALA HB1 H -3.937 -6.765 3.375 1.00 . A A . 2 ALA HB1 1 1
15 2797 1 1 3 ALA HB2 H -2.187 -6.978 3.469 1.00 . A A . 2 ALA HB2 1 1
15 2798 1 1 3 ALA HB3 H -3.090 -7.666 2.118 1.00 . A A . 2 ALA HB3 1 1
15 2799 1 1 3 ALA N N -4.050 -5.224 1.295 1.00 . A A . 2 ALA N 1 1
15 2800 1 1 3 ALA O O -1.659 -6.513 0.159 1.00 . A A . 2 ALA O 1 1
15 2801 1 1 4 DHA C C 1.512 -3.732 0.951 1.00 . A A . 3 DHA C 1 1
15 2802 1 1 4 DHA CA C 0.509 -4.604 0.372 1.00 . A A . 3 DHA CA 1 1
15 2803 1 1 4 DHA CB C 0.656 -5.100 -0.848 1.00 . A A . 3 DHA CB 1 1
15 2804 1 1 4 DHA H H -0.651 -4.325 2.108 1.00 . A A . 3 DHA H 1 1
15 2805 1 1 4 DHA HB1 H -0.105 -5.735 -1.272 1.00 . A A . 3 DHA HB1 1 1
15 2806 1 1 4 DHA HB2 H 1.536 -4.859 -1.425 1.00 . A A . 3 DHA HB2 1 1
15 2807 1 1 4 DHA N N -0.637 -4.830 1.267 1.00 . A A . 3 DHA N 1 1
15 2808 1 1 4 DHA O O 1.302 -3.304 2.084 1.00 . A A . 3 DHA O 1 1
15 2809 1 1 5 ALA C C 3.913 -1.508 -0.482 1.00 . A A . 4 ALA C 1 1
15 2810 1 1 5 ALA CA C 3.525 -2.396 0.691 1.00 . A A . 4 ALA CA 1 1
15 2811 1 1 5 ALA CB C 4.752 -3.034 1.320 1.00 . A A . 4 ALA CB 1 1
15 2812 1 1 5 ALA H H 2.767 -3.895 -0.590 1.00 . A A . 4 ALA H 1 1
15 2813 1 1 5 ALA HA H 3.033 -1.792 1.440 1.00 . A A . 4 ALA HA 1 1
15 2814 1 1 5 ALA HB1 H 5.280 -3.611 0.575 1.00 . A A . 4 ALA HB1 1 1
15 2815 1 1 5 ALA HB2 H 4.442 -3.683 2.125 1.00 . A A . 4 ALA HB2 1 1
15 2816 1 1 5 ALA HB3 H 5.401 -2.262 1.707 1.00 . A A . 4 ALA HB3 1 1
15 2817 1 1 5 ALA N N 2.592 -3.421 0.249 1.00 . A A . 4 ALA N 1 1
15 2818 1 1 5 ALA O O 4.517 -1.981 -1.445 1.00 . A A . 4 ALA O 1 1
15 2819 1 1 6 SER C C 2.648 0.359 -2.585 1.00 . A A . 5 SER C 1 1
15 2820 1 1 6 SER CA C 3.664 0.697 -1.598 1.00 . A A . 5 SER CA 1 1
15 2821 1 1 6 SER CB C 5.103 0.690 -2.192 1.00 . A A . 5 SER CB 1 1
15 2822 1 1 6 SER H H 3.183 0.114 0.453 1.00 . A A . 5 SER H 1 1
15 2823 1 1 6 SER HB2 H 5.313 -0.267 -2.642 1.00 . A A . 5 SER HB2 1 1
15 2824 1 1 6 SER HB3 H 5.187 1.464 -2.941 1.00 . A A . 5 SER HB3 1 1
15 2825 1 1 6 SER N N 3.549 -0.223 -0.400 1.00 . A A . 5 SER N 1 1
15 2826 1 1 7 . C C -0.624 0.696 -3.984 1.00 . A A . 6 BB9 C 1 1
15 2827 1 1 7 . CA C 0.744 0.318 -3.687 1.00 . A A . 6 BB9 CA 1 1
15 2828 1 1 7 . CB C 1.460 -0.650 -4.453 1.00 . A A . 6 BB9 CB 1 1
15 2829 1 1 7 . HB H 1.077 -1.188 -5.308 1.00 . A A . 6 BB9 HB 1 1
15 2830 1 1 7 . N N 1.448 0.845 -2.664 1.00 . A A . 6 BB9 N 1 1
15 2831 1 1 7 . O O -1.284 0.249 -4.922 1.00 . A A . 6 BB9 O 1 1
15 2832 1 1 7 . SG S 3.002 -0.814 -3.797 1.00 . A A . 6 BB9 SG 1 1
15 2833 1 1 8 THR C C -2.565 3.566 -2.978 1.00 . A A . 7 THR C 1 1
15 2834 1 1 8 THR CA C -2.489 2.058 -3.193 1.00 . A A . 7 THR CA 1 1
15 2835 1 1 8 THR CB C -3.385 1.352 -2.155 1.00 . A A . 7 THR CB 1 1
15 2836 1 1 8 THR CG2 C -2.875 1.584 -0.738 1.00 . A A . 7 THR CG2 1 1
15 2837 1 1 8 THR H H -0.527 1.922 -2.406 1.00 . A A . 7 THR H 1 1
15 2838 1 1 8 THR HA H -2.868 1.829 -4.178 1.00 . A A . 7 THR HA 1 1
15 2839 1 1 8 THR HB H -3.370 0.291 -2.354 1.00 . A A . 7 THR HB 1 1
15 2840 1 1 8 THR HG1 H -4.915 2.440 -1.548 1.00 . A A . 7 THR HG1 1 1
15 2841 1 1 8 THR HG21 H -3.056 2.609 -0.451 1.00 . A A . 7 THR HG21 1 1
15 2842 1 1 8 THR HG22 H -1.814 1.382 -0.700 1.00 . A A . 7 THR HG22 1 1
15 2843 1 1 8 THR HG23 H -3.391 0.924 -0.057 1.00 . A A . 7 THR HG23 1 1
15 2844 1 1 8 THR N N -1.111 1.582 -3.116 1.00 . A A . 7 THR N 1 1
15 2845 1 1 8 THR O O -1.577 4.205 -2.618 1.00 . A A . 7 THR O 1 1
15 2846 1 1 8 THR OG1 O -4.733 1.826 -2.263 1.00 . A A . 7 THR OG1 1 1
15 2847 1 1 9 DBU C C -4.948 5.901 -1.925 1.00 . A A . 8 DBU C 1 1
15 2848 1 1 9 DBU CA C -4.050 5.556 -3.054 1.00 . A A . 8 DBU CA 1 1
15 2849 1 1 9 DBU CB C -3.580 6.509 -3.855 1.00 . A A . 8 DBU CB 1 1
15 2850 1 1 9 DBU CG C -2.650 6.221 -5.044 1.00 . A A . 8 DBU CG 1 1
15 2851 1 1 9 DBU HG1 H -1.721 5.804 -4.682 1.00 . A A . 8 DBU HG1 1 1
15 2852 1 1 9 DBU HG2 H -2.449 7.139 -5.575 1.00 . A A . 8 DBU HG2 1 1
15 2853 1 1 9 DBU HG3 H -3.125 5.516 -5.711 1.00 . A A . 8 DBU HG3 1 1
15 2854 1 1 9 DBU N N -3.749 4.130 -3.199 1.00 . A A . 8 DBU N 1 1
15 2855 1 1 10 . C C -6.229 4.932 1.266 1.00 . A A . 9 DCY C 1 1
15 2856 1 1 10 . CA C -6.303 5.614 -0.087 1.00 . A A . 9 DCY CA 1 1
15 2857 1 1 10 . CB C -5.910 7.084 0.038 1.00 . A A . 9 DCY CB 1 1
15 2858 1 1 10 . HA H -7.324 5.571 -0.433 1.00 . A A . 9 DCY HA 1 1
15 2859 1 1 10 . HB2 H -6.760 7.674 0.367 1.00 . A A . 9 DCY HB2 1 1
15 2860 1 1 10 . HB3 H -5.077 7.202 0.708 1.00 . A A . 9 DCY HB3 1 1
15 2861 1 1 10 . N N -5.440 5.004 -1.109 1.00 . A A . 9 DCY N 1 1
15 2862 1 1 10 . O O -6.289 5.632 2.277 1.00 . A A . 9 DCY O 1 1
15 2863 1 1 10 . SG S -5.405 7.544 -1.623 1.00 . A A . 9 DCY SG 1 1
15 2864 1 1 11 . C C -4.917 3.000 3.367 1.00 . A A . 10 TS9 C 1 1
15 2865 1 1 11 . CA C -6.211 2.869 2.560 1.00 . A A . 10 TS9 CA 1 1
15 2866 1 1 11 . CB C -6.573 1.365 2.303 1.00 . A A . 10 TS9 CB 1 1
15 2867 1 1 11 . CD1 C -8.418 -0.028 1.077 1.00 . A A . 10 TS9 CD1 1 1
15 2868 1 1 11 . CG1 C -7.768 1.334 1.286 1.00 . A A . 10 TS9 CG1 1 1
15 2869 1 1 11 . CG2 C -6.947 0.684 3.583 1.00 . A A . 10 TS9 CG2 1 1
15 2870 1 1 11 . H H -5.933 3.117 0.472 1.00 . A A . 10 TS9 H 1 1
15 2871 1 1 11 . HA H -7.015 3.322 3.124 1.00 . A A . 10 TS9 HA 1 1
15 2872 1 1 11 . HD11 H -9.104 -0.227 1.886 1.00 . A A . 10 TS9 HD11 1 1
15 2873 1 1 11 . HD12 H -7.654 -0.792 1.060 1.00 . A A . 10 TS9 HD12 1 1
15 2874 1 1 11 . HD13 H -8.953 -0.033 0.140 1.00 . A A . 10 TS9 HD13 1 1
15 2875 1 1 11 . HD2 H -9.425 1.754 2.273 1.00 . A A . 10 TS9 HD2 1 1
15 2876 1 1 11 . HG1 H -7.428 1.693 0.327 1.00 . A A . 10 TS9 HG1 1 1
15 2877 1 1 11 . HG21 H -6.171 0.838 4.317 1.00 . A A . 10 TS9 HG21 1 1
15 2878 1 1 11 . HG22 H -7.067 -0.375 3.407 1.00 . A A . 10 TS9 HG22 1 1
15 2879 1 1 11 . HG23 H -7.876 1.094 3.952 1.00 . A A . 10 TS9 HG23 1 1
15 2880 1 1 11 . HG3 H -5.363 -0.162 2.108 1.00 . A A . 10 TS9 HG3 1 1
15 2881 1 1 11 . N N -6.103 3.606 1.303 1.00 . A A . 10 TS9 N 1 1
15 2882 1 1 11 . OD2 O -8.751 2.245 1.796 1.00 . A A . 10 TS9 OD2 1 1
15 2883 1 1 11 . OG3 O -5.459 0.713 1.723 1.00 . A A . 10 TS9 OG3 1 1
15 2884 1 1 12 . C C -1.431 2.375 3.846 1.00 . A A . 11 BB9 C 1 1
15 2885 1 1 12 . CA C -2.815 2.793 3.955 1.00 . A A . 11 BB9 CA 1 1
15 2886 1 1 12 . CB C -3.287 3.551 5.071 1.00 . A A . 11 BB9 CB 1 1
15 2887 1 1 12 . HB H -2.688 3.874 5.909 1.00 . A A . 11 BB9 HB 1 1
15 2888 1 1 12 . N N -3.764 2.511 3.031 1.00 . A A . 11 BB9 N 1 1
15 2889 1 1 12 . O O -0.563 2.643 4.679 1.00 . A A . 11 BB9 O 1 1
15 2890 1 1 12 . SG S -4.927 3.853 4.860 1.00 . A A . 11 BB9 SG 1 1
15 2891 1 1 13 THR C C 0.770 1.895 1.274 1.00 . A A . 12 THR C 1 1
15 2892 1 1 13 THR CA C 0.171 1.171 2.465 1.00 . A A . 12 THR CA 1 1
15 2893 1 1 13 THR CB C 0.203 -0.351 2.223 1.00 . A A . 12 THR CB 1 1
15 2894 1 1 13 THR CG2 C -0.009 -1.110 3.514 1.00 . A A . 12 THR CG2 1 1
15 2895 1 1 13 THR H H -1.905 1.457 2.129 1.00 . A A . 12 THR H 1 1
15 2896 1 1 13 THR HA H 0.782 1.373 3.333 1.00 . A A . 12 THR HA 1 1
15 2897 1 1 13 THR HB H 1.169 -0.626 1.820 1.00 . A A . 12 THR HB 1 1
15 2898 1 1 13 THR HG21 H -0.352 -2.108 3.292 1.00 . A A . 12 THR HG21 1 1
15 2899 1 1 13 THR HG22 H -0.744 -0.599 4.118 1.00 . A A . 12 THR HG22 1 1
15 2900 1 1 13 THR HG23 H 0.928 -1.162 4.048 1.00 . A A . 12 THR HG23 1 1
15 2901 1 1 13 THR N N -1.177 1.659 2.752 1.00 . A A . 12 THR N 1 1
15 2902 1 1 13 THR OG1 O -0.876 -0.760 1.289 1.00 . A A . 12 THR OG1 1 1
15 2903 1 1 14 . C C 3.474 2.157 -1.043 1.00 . A A . 13 BB9 C 1 1
15 2904 1 1 14 . CA C 2.191 2.384 -0.303 1.00 . A A . 13 BB9 CA 1 1
15 2905 1 1 14 . CB C 1.202 3.381 -0.580 1.00 . A A . 13 BB9 CB 1 1
15 2906 1 1 14 . HB H 1.249 4.115 -1.371 1.00 . A A . 13 BB9 HB 1 1
15 2907 1 1 14 . N N 1.897 1.589 0.737 1.00 . A A . 13 BB9 N 1 1
15 2908 1 1 14 . SG S -0.049 3.214 0.537 1.00 . A A . 13 BB9 SG 1 1
15 2909 1 1 15 . C C 6.651 2.402 0.887 1.00 . A A . 14 MH6 C 1 1
15 2910 1 1 15 . CA C 5.674 1.965 -0.133 1.00 . A A . 14 MH6 CA 1 1
15 2911 1 1 15 . CB C 6.131 0.953 -1.097 1.00 . A A . 14 MH6 CB 1 1
15 2912 1 1 15 . HB2 H 6.319 0.029 -0.575 1.00 . A A . 14 MH6 HB2 1 1
15 2913 1 1 15 . HB3 H 7.048 1.287 -1.563 1.00 . A A . 14 MH6 HB3 1 1
15 2914 1 1 15 . N N 4.515 2.523 -0.068 1.00 . A A . 14 MH6 N 1 1
15 2915 1 1 16 . C C 9.909 2.166 2.306 1.00 . A A . 15 BB9 C 1 1
15 2916 1 1 16 . CA C 8.536 2.504 1.986 1.00 . A A . 15 BB9 CA 1 1
15 2917 1 1 16 . CB C 7.789 3.472 2.731 1.00 . A A . 15 BB9 CB 1 1
15 2918 1 1 16 . HB H 8.153 4.034 3.579 1.00 . A A . 15 BB9 HB 1 1
15 2919 1 1 16 . N N 7.852 1.938 0.969 1.00 . A A . 15 BB9 N 1 1
15 2920 1 1 16 . O O 10.550 2.673 3.226 1.00 . A A . 15 BB9 O 1 1
15 2921 1 1 16 . SG S 6.246 3.587 2.064 1.00 . A A . 15 BB9 SG 1 1
15 2922 1 1 17 DHA C C 11.999 -0.350 0.518 1.00 . A A . 16 DHA C 1 1
15 2923 1 1 17 DHA CA C 11.765 0.654 1.545 1.00 . A A . 16 DHA CA 1 1
15 2924 1 1 17 DHA CB C 12.709 0.975 2.419 1.00 . A A . 16 DHA CB 1 1
15 2925 1 1 17 DHA H H 9.813 0.912 0.779 1.00 . A A . 16 DHA H 1 1
15 2926 1 1 17 DHA HB1 H 12.522 1.721 3.174 1.00 . A A . 16 DHA HB1 1 1
15 2927 1 1 17 DHA HB2 H 13.672 0.487 2.375 1.00 . A A . 16 DHA HB2 1 1
15 2928 1 1 17 DHA N N 10.409 1.236 1.486 1.00 . A A . 16 DHA N 1 1
15 2929 1 1 17 DHA O O 11.070 -0.587 -0.253 1.00 . A A . 16 DHA O 1 1
15 2930 1 1 18 DHA C C 14.931 -2.512 -0.268 1.00 . A A . 17 DHA C 1 1
15 2931 1 1 18 DHA CA C 13.594 -1.994 -0.518 1.00 . A A . 17 DHA CA 1 1
15 2932 1 1 18 DHA CB C 12.866 -2.436 -1.534 1.00 . A A . 17 DHA CB 1 1
15 2933 1 1 18 DHA H H 13.844 -0.710 1.138 1.00 . A A . 17 DHA H 1 1
15 2934 1 1 18 DHA HB1 H 11.878 -2.043 -1.707 1.00 . A A . 17 DHA HB1 1 1
15 2935 1 1 18 DHA HB2 H 13.265 -3.194 -2.192 1.00 . A A . 17 DHA HB2 1 1
15 2936 1 1 18 DHA N N 13.185 -0.967 0.459 1.00 . A A . 17 DHA N 1 1
15 2937 1 1 18 DHA O O 15.546 -2.050 0.693 1.00 . A A . 17 DHA O 1 1
15 2938 1 1 19 NH2 HN1 H 16.337 -3.792 -0.890 1.00 . A A . 18 NH2 HN1 1 1
15 2939 1 1 19 NH2 HN2 H 14.903 -3.781 -1.817 1.00 . A A . 18 NH2 HN2 1 1
15 2940 1 1 19 NH2 N N 15.436 -3.448 -1.065 1.00 . A A . 18 NH2 N 1 1
16 2941 1 1 1 QUA C10 C -3.890 -2.496 -2.241 1.00 . A A . 0 QUA C10 1 1
16 2942 1 1 1 QUA C11 C -0.571 -1.171 0.046 1.00 . A A . 0 QUA C11 1 1
16 2943 1 1 1 QUA C13 C -2.386 -2.897 -4.270 1.00 . A A . 0 QUA C13 1 1
16 2944 1 1 1 QUA C14 C -2.343 -4.416 -4.361 1.00 . A A . 0 QUA C14 1 1
16 2945 1 1 1 QUA C2 C -1.761 -1.636 -0.737 1.00 . A A . 0 QUA C2 1 1
16 2946 1 1 1 QUA C3 C -1.536 -2.026 -2.050 1.00 . A A . 0 QUA C3 1 1
16 2947 1 1 1 QUA C4 C -2.613 -2.464 -2.821 1.00 . A A . 0 QUA C4 1 1
16 2948 1 1 1 QUA C5 C -5.083 -2.937 -2.980 1.00 . A A . 0 QUA C5 1 1
16 2949 1 1 1 QUA C6 C -6.189 -3.246 -2.377 1.00 . A A . 0 QUA C6 1 1
16 2950 1 1 1 QUA C7 C -6.334 -3.179 -0.852 1.00 . A A . 0 QUA C7 1 1
16 2951 1 1 1 QUA C8 C -5.385 -2.105 -0.242 1.00 . A A . 0 QUA C8 1 1
16 2952 1 1 1 QUA C9 C -4.021 -2.089 -0.922 1.00 . A A . 0 QUA C9 1 1
16 2953 1 1 1 QUA H13 H -3.200 -2.544 -4.883 1.00 . A A . 0 QUA H13 1 1
16 2954 1 1 1 QUA H141 H -1.515 -4.788 -3.779 1.00 . A A . 0 QUA H141 1 1
16 2955 1 1 1 QUA H142 H -2.220 -4.710 -5.394 1.00 . A A . 0 QUA H142 1 1
16 2956 1 1 1 QUA H143 H -3.266 -4.827 -3.979 1.00 . A A . 0 QUA H143 1 1
16 2957 1 1 1 QUA H15 H -0.978 -2.744 -5.642 1.00 . A A . 0 QUA H15 1 1
16 2958 1 1 1 QUA H16 H -5.333 -0.156 -0.531 1.00 . A A . 0 QUA H16 1 1
16 2959 1 1 1 QUA HC3 H -0.542 -1.991 -2.470 1.00 . A A . 0 QUA HC3 1 1
16 2960 1 1 1 QUA HC5 H -5.040 -3.004 -4.058 1.00 . A A . 0 QUA HC5 1 1
16 2961 1 1 1 QUA HC6 H -7.036 -3.563 -2.968 1.00 . A A . 0 QUA HC6 1 1
16 2962 1 1 1 QUA HC71 H -7.351 -2.928 -0.597 1.00 . A A . 0 QUA HC71 1 1
16 2963 1 1 1 QUA HC8 H -5.256 -2.332 0.807 1.00 . A A . 0 QUA HC8 1 1
16 2964 1 1 1 QUA N1 N -2.986 -1.657 -0.147 1.00 . A A . 0 QUA N1 1 1
16 2965 1 1 1 QUA O12 O 0.570 -1.158 -0.416 1.00 . A A . 0 QUA O12 1 1
16 2966 1 1 1 QUA O15 O -1.161 -2.360 -4.782 1.00 . A A . 0 QUA O15 1 1
16 2967 1 1 1 QUA O16 O -6.003 -0.819 -0.351 1.00 . A A . 0 QUA O16 1 1
16 2968 1 1 2 ILE C C -5.127 -5.011 1.918 1.00 . A A . 1 ILE C 1 1
16 2969 1 1 2 ILE CA C -6.373 -4.731 1.100 1.00 . A A . 1 ILE CA 1 1
16 2970 1 1 2 ILE CB C -7.389 -5.874 1.312 1.00 . A A . 1 ILE CB 1 1
16 2971 1 1 2 ILE CD1 C -7.772 -8.363 0.885 1.00 . A A . 1 ILE CD1 1 1
16 2972 1 1 2 ILE CG1 C -6.939 -7.139 0.568 1.00 . A A . 1 ILE CG1 1 1
16 2973 1 1 2 ILE CG2 C -8.772 -5.437 0.849 1.00 . A A . 1 ILE CG2 1 1
16 2974 1 1 2 ILE H H -5.093 -4.752 -0.484 1.00 . A A . 1 ILE H 1 1
16 2975 1 1 2 ILE HA H -6.812 -3.819 1.461 1.00 . A A . 1 ILE HA 1 1
16 2976 1 1 2 ILE HB H -7.441 -6.087 2.368 1.00 . A A . 1 ILE HB 1 1
16 2977 1 1 2 ILE HD11 H -7.345 -9.226 0.394 1.00 . A A . 1 ILE HD11 1 1
16 2978 1 1 2 ILE HD12 H -8.782 -8.214 0.535 1.00 . A A . 1 ILE HD12 1 1
16 2979 1 1 2 ILE HD13 H -7.781 -8.527 1.953 1.00 . A A . 1 ILE HD13 1 1
16 2980 1 1 2 ILE HG12 H -7.002 -6.965 -0.496 1.00 . A A . 1 ILE HG12 1 1
16 2981 1 1 2 ILE HG13 H -5.914 -7.359 0.830 1.00 . A A . 1 ILE HG13 1 1
16 2982 1 1 2 ILE HG21 H -8.764 -5.292 -0.221 1.00 . A A . 1 ILE HG21 1 1
16 2983 1 1 2 ILE HG22 H -9.036 -4.510 1.336 1.00 . A A . 1 ILE HG22 1 1
16 2984 1 1 2 ILE HG23 H -9.495 -6.197 1.105 1.00 . A A . 1 ILE HG23 1 1
16 2985 1 1 2 ILE N N -6.041 -4.551 -0.343 1.00 . A A . 1 ILE N 1 1
16 2986 1 1 2 ILE O O -5.162 -4.989 3.149 1.00 . A A . 1 ILE O 1 1
16 2987 1 1 3 ALA C C -1.632 -5.689 0.881 1.00 . A A . 2 ALA C 1 1
16 2988 1 1 3 ALA CA C -2.784 -5.647 1.880 1.00 . A A . 2 ALA CA 1 1
16 2989 1 1 3 ALA CB C -2.957 -6.991 2.562 1.00 . A A . 2 ALA CB 1 1
16 2990 1 1 3 ALA H H -4.050 -5.206 0.248 1.00 . A A . 2 ALA H 1 1
16 2991 1 1 3 ALA HA H -2.566 -4.908 2.638 1.00 . A A . 2 ALA HA 1 1
16 2992 1 1 3 ALA HB1 H -3.851 -6.967 3.169 1.00 . A A . 2 ALA HB1 1 1
16 2993 1 1 3 ALA HB2 H -2.101 -7.193 3.186 1.00 . A A . 2 ALA HB2 1 1
16 2994 1 1 3 ALA HB3 H -3.052 -7.763 1.813 1.00 . A A . 2 ALA HB3 1 1
16 2995 1 1 3 ALA N N -4.025 -5.270 1.225 1.00 . A A . 2 ALA N 1 1
16 2996 1 1 3 ALA O O -1.688 -6.420 -0.108 1.00 . A A . 2 ALA O 1 1
16 2997 1 1 4 DHA C C 1.539 -3.755 0.898 1.00 . A A . 3 DHA C 1 1
16 2998 1 1 4 DHA CA C 0.576 -4.658 0.296 1.00 . A A . 3 DHA CA 1 1
16 2999 1 1 4 DHA CB C 0.776 -5.165 -0.913 1.00 . A A . 3 DHA CB 1 1
16 3000 1 1 4 DHA H H -0.608 -4.442 2.024 1.00 . A A . 3 DHA H 1 1
16 3001 1 1 4 DHA HB1 H 0.047 -5.823 -1.356 1.00 . A A . 3 DHA HB1 1 1
16 3002 1 1 4 DHA HB2 H 1.670 -4.908 -1.463 1.00 . A A . 3 DHA HB2 1 1
16 3003 1 1 4 DHA N N -0.592 -4.901 1.158 1.00 . A A . 3 DHA N 1 1
16 3004 1 1 4 DHA O O 1.280 -3.318 2.018 1.00 . A A . 3 DHA O 1 1
16 3005 1 1 5 ALA C C 3.946 -1.501 -0.474 1.00 . A A . 4 ALA C 1 1
16 3006 1 1 5 ALA CA C 3.546 -2.394 0.690 1.00 . A A . 4 ALA CA 1 1
16 3007 1 1 5 ALA CB C 4.771 -3.016 1.342 1.00 . A A . 4 ALA CB 1 1
16 3008 1 1 5 ALA H H 2.848 -3.913 -0.600 1.00 . A A . 4 ALA H 1 1
16 3009 1 1 5 ALA HA H 3.030 -1.799 1.431 1.00 . A A . 4 ALA HA 1 1
16 3010 1 1 5 ALA HB1 H 4.454 -3.707 2.110 1.00 . A A . 4 ALA HB1 1 1
16 3011 1 1 5 ALA HB2 H 5.376 -2.239 1.785 1.00 . A A . 4 ALA HB2 1 1
16 3012 1 1 5 ALA HB3 H 5.347 -3.542 0.597 1.00 . A A . 4 ALA HB3 1 1
16 3013 1 1 5 ALA N N 2.638 -3.435 0.229 1.00 . A A . 4 ALA N 1 1
16 3014 1 1 5 ALA O O 4.562 -1.968 -1.431 1.00 . A A . 4 ALA O 1 1
16 3015 1 1 6 SER C C 2.686 0.355 -2.585 1.00 . A A . 5 SER C 1 1
16 3016 1 1 6 SER CA C 3.697 0.702 -1.593 1.00 . A A . 5 SER CA 1 1
16 3017 1 1 6 SER CB C 5.139 0.705 -2.179 1.00 . A A . 5 SER CB 1 1
16 3018 1 1 6 SER H H 3.212 0.121 0.458 1.00 . A A . 5 SER H 1 1
16 3019 1 1 6 SER HB2 H 5.361 -0.254 -2.619 1.00 . A A . 5 SER HB2 1 1
16 3020 1 1 6 SER HB3 H 5.219 1.473 -2.935 1.00 . A A . 5 SER HB3 1 1
16 3021 1 1 6 SER N N 3.579 -0.217 -0.393 1.00 . A A . 5 SER N 1 1
16 3022 1 1 7 . C C -0.584 0.668 -3.998 1.00 . A A . 6 BB9 C 1 1
16 3023 1 1 7 . CA C 0.787 0.300 -3.695 1.00 . A A . 6 BB9 CA 1 1
16 3024 1 1 7 . CB C 1.513 -0.661 -4.461 1.00 . A A . 6 BB9 CB 1 1
16 3025 1 1 7 . HB H 1.138 -1.200 -5.317 1.00 . A A . 6 BB9 HB 1 1
16 3026 1 1 7 . N N 1.483 0.831 -2.668 1.00 . A A . 6 BB9 N 1 1
16 3027 1 1 7 . O O -1.232 0.225 -4.946 1.00 . A A . 6 BB9 O 1 1
16 3028 1 1 7 . SG S 3.054 -0.813 -3.798 1.00 . A A . 6 BB9 SG 1 1
16 3029 1 1 8 THR C C -2.514 3.535 -2.987 1.00 . A A . 7 THR C 1 1
16 3030 1 1 8 THR CA C -2.457 2.030 -3.226 1.00 . A A . 7 THR CA 1 1
16 3031 1 1 8 THR CB C -3.394 1.319 -2.225 1.00 . A A . 7 THR CB 1 1
16 3032 1 1 8 THR CG2 C -2.949 1.555 -0.787 1.00 . A A . 7 THR CG2 1 1
16 3033 1 1 8 THR H H -0.521 1.851 -2.386 1.00 . A A . 7 THR H 1 1
16 3034 1 1 8 THR HA H -2.811 1.821 -4.226 1.00 . A A . 7 THR HA 1 1
16 3035 1 1 8 THR HB H -3.366 0.258 -2.423 1.00 . A A . 7 THR HB 1 1
16 3036 1 1 8 THR HG1 H -4.812 2.678 -2.041 1.00 . A A . 7 THR HG1 1 1
16 3037 1 1 8 THR HG21 H -3.485 0.886 -0.131 1.00 . A A . 7 THR HG21 1 1
16 3038 1 1 8 THR HG22 H -3.159 2.576 -0.506 1.00 . A A . 7 THR HG22 1 1
16 3039 1 1 8 THR HG23 H -1.888 1.369 -0.702 1.00 . A A . 7 THR HG23 1 1
16 3040 1 1 8 THR N N -1.086 1.536 -3.121 1.00 . A A . 7 THR N 1 1
16 3041 1 1 8 THR O O -1.518 4.153 -2.610 1.00 . A A . 7 THR O 1 1
16 3042 1 1 8 THR OG1 O -4.737 1.788 -2.392 1.00 . A A . 7 THR OG1 1 1
16 3043 1 1 9 DBU C C -4.901 5.878 -1.925 1.00 . A A . 8 DBU C 1 1
16 3044 1 1 9 DBU CA C -3.971 5.547 -3.033 1.00 . A A . 8 DBU CA 1 1
16 3045 1 1 9 DBU CB C -3.458 6.514 -3.792 1.00 . A A . 8 DBU CB 1 1
16 3046 1 1 9 DBU CG C -2.494 6.244 -4.956 1.00 . A A . 8 DBU CG 1 1
16 3047 1 1 9 DBU HG1 H -2.975 5.605 -5.682 1.00 . A A . 8 DBU HG1 1 1
16 3048 1 1 9 DBU HG2 H -1.605 5.757 -4.582 1.00 . A A . 8 DBU HG2 1 1
16 3049 1 1 9 DBU HG3 H -2.220 7.179 -5.423 1.00 . A A . 8 DBU HG3 1 1
16 3050 1 1 9 DBU N N -3.688 4.120 -3.207 1.00 . A A . 8 DBU N 1 1
16 3051 1 1 10 . C C -6.189 4.935 1.269 1.00 . A A . 9 DCY C 1 1
16 3052 1 1 10 . CA C -6.278 5.572 -0.104 1.00 . A A . 9 DCY CA 1 1
16 3053 1 1 10 . CB C -5.967 7.064 -0.017 1.00 . A A . 9 DCY CB 1 1
16 3054 1 1 10 . HA H -7.290 5.464 -0.463 1.00 . A A . 9 DCY HA 1 1
16 3055 1 1 10 . HB2 H -6.857 7.616 0.270 1.00 . A A . 9 DCY HB2 1 1
16 3056 1 1 10 . HB3 H -5.163 7.247 0.673 1.00 . A A . 9 DCY HB3 1 1
16 3057 1 1 10 . N N -5.369 4.980 -1.099 1.00 . A A . 9 DCY N 1 1
16 3058 1 1 10 . O O -6.187 5.672 2.257 1.00 . A A . 9 DCY O 1 1
16 3059 1 1 10 . SG S -5.437 7.505 -1.675 1.00 . A A . 9 DCY SG 1 1
16 3060 1 1 11 . C C -4.889 3.058 3.407 1.00 . A A . 10 TS9 C 1 1
16 3061 1 1 11 . CA C -6.205 2.921 2.639 1.00 . A A . 10 TS9 CA 1 1
16 3062 1 1 11 . CB C -6.601 1.415 2.448 1.00 . A A . 10 TS9 CB 1 1
16 3063 1 1 11 . CD1 C -8.521 0.002 1.368 1.00 . A A . 10 TS9 CD1 1 1
16 3064 1 1 11 . CG1 C -7.905 1.380 1.575 1.00 . A A . 10 TS9 CG1 1 1
16 3065 1 1 11 . CG2 C -6.835 0.751 3.771 1.00 . A A . 10 TS9 CG2 1 1
16 3066 1 1 11 . H H -6.003 3.082 0.534 1.00 . A A . 10 TS9 H 1 1
16 3067 1 1 11 . HA H -6.986 3.409 3.206 1.00 . A A . 10 TS9 HA 1 1
16 3068 1 1 11 . HD11 H -9.215 0.038 0.542 1.00 . A A . 10 TS9 HD11 1 1
16 3069 1 1 11 . HD12 H -9.046 -0.295 2.265 1.00 . A A . 10 TS9 HD12 1 1
16 3070 1 1 11 . HD13 H -7.742 -0.714 1.154 1.00 . A A . 10 TS9 HD13 1 1
16 3071 1 1 11 . HD2 H -9.722 2.099 1.851 1.00 . A A . 10 TS9 HD2 1 1
16 3072 1 1 11 . HG1 H -7.694 1.801 0.604 1.00 . A A . 10 TS9 HG1 1 1
16 3073 1 1 11 . HG21 H -7.666 1.228 4.271 1.00 . A A . 10 TS9 HG21 1 1
16 3074 1 1 11 . HG22 H -5.949 0.838 4.383 1.00 . A A . 10 TS9 HG22 1 1
16 3075 1 1 11 . HG23 H -7.062 -0.293 3.617 1.00 . A A . 10 TS9 HG23 1 1
16 3076 1 1 11 . HG3 H -5.431 -0.125 2.138 1.00 . A A . 10 TS9 HG3 1 1
16 3077 1 1 11 . N N -6.118 3.608 1.352 1.00 . A A . 10 TS9 N 1 1
16 3078 1 1 11 . OD2 O -8.854 2.220 2.244 1.00 . A A . 10 TS9 OD2 1 1
16 3079 1 1 11 . OG3 O -5.562 0.746 1.757 1.00 . A A . 10 TS9 OG3 1 1
16 3080 1 1 12 . C C -1.399 2.407 3.812 1.00 . A A . 11 BB9 C 1 1
16 3081 1 1 12 . CA C -2.775 2.842 3.942 1.00 . A A . 11 BB9 CA 1 1
16 3082 1 1 12 . CB C -3.206 3.637 5.047 1.00 . A A . 11 BB9 CB 1 1
16 3083 1 1 12 . HB H -2.579 3.975 5.858 1.00 . A A . 11 BB9 HB 1 1
16 3084 1 1 12 . N N -3.752 2.545 3.053 1.00 . A A . 11 BB9 N 1 1
16 3085 1 1 12 . O O -0.510 2.683 4.619 1.00 . A A . 11 BB9 O 1 1
16 3086 1 1 12 . SG S -4.847 3.955 4.873 1.00 . A A . 11 BB9 SG 1 1
16 3087 1 1 13 THR C C 0.768 1.890 1.243 1.00 . A A . 12 THR C 1 1
16 3088 1 1 13 THR CA C 0.165 1.164 2.431 1.00 . A A . 12 THR CA 1 1
16 3089 1 1 13 THR CB C 0.184 -0.357 2.191 1.00 . A A . 12 THR CB 1 1
16 3090 1 1 13 THR CG2 C -0.015 -1.108 3.488 1.00 . A A . 12 THR CG2 1 1
16 3091 1 1 13 THR H H -1.915 1.454 2.124 1.00 . A A . 12 THR H 1 1
16 3092 1 1 13 THR HA H 0.781 1.358 3.296 1.00 . A A . 12 THR HA 1 1
16 3093 1 1 13 THR HB H 1.144 -0.638 1.777 1.00 . A A . 12 THR HB 1 1
16 3094 1 1 13 THR HG21 H -0.389 -2.098 3.278 1.00 . A A . 12 THR HG21 1 1
16 3095 1 1 13 THR HG22 H -0.719 -0.576 4.111 1.00 . A A . 12 THR HG22 1 1
16 3096 1 1 13 THR HG23 H 0.935 -1.183 3.998 1.00 . A A . 12 THR HG23 1 1
16 3097 1 1 13 THR N N -1.173 1.665 2.729 1.00 . A A . 12 THR N 1 1
16 3098 1 1 13 THR OG1 O -0.908 -0.766 1.272 1.00 . A A . 12 THR OG1 1 1
16 3099 1 1 14 . C C 3.494 2.160 -1.041 1.00 . A A . 13 BB9 C 1 1
16 3100 1 1 14 . CA C 2.203 2.384 -0.319 1.00 . A A . 13 BB9 CA 1 1
16 3101 1 1 14 . CB C 1.213 3.375 -0.609 1.00 . A A . 13 BB9 CB 1 1
16 3102 1 1 14 . HB H 1.265 4.108 -1.401 1.00 . A A . 13 BB9 HB 1 1
16 3103 1 1 14 . N N 1.901 1.589 0.718 1.00 . A A . 13 BB9 N 1 1
16 3104 1 1 14 . SG S -0.051 3.204 0.495 1.00 . A A . 13 BB9 SG 1 1
16 3105 1 1 15 . C C 6.641 2.418 0.932 1.00 . A A . 14 MH6 C 1 1
16 3106 1 1 15 . CA C 5.684 1.984 -0.110 1.00 . A A . 14 MH6 CA 1 1
16 3107 1 1 15 . CB C 6.162 0.989 -1.081 1.00 . A A . 14 MH6 CB 1 1
16 3108 1 1 15 . HB2 H 6.375 0.066 -0.565 1.00 . A A . 14 MH6 HB2 1 1
16 3109 1 1 15 . HB3 H 7.070 1.347 -1.547 1.00 . A A . 14 MH6 HB3 1 1
16 3110 1 1 15 . N N 4.520 2.526 -0.051 1.00 . A A . 14 MH6 N 1 1
16 3111 1 1 16 . C C 9.896 2.244 2.373 1.00 . A A . 15 BB9 C 1 1
16 3112 1 1 16 . CA C 8.516 2.548 2.053 1.00 . A A . 15 BB9 CA 1 1
16 3113 1 1 16 . CB C 7.730 3.466 2.820 1.00 . A A . 15 BB9 CB 1 1
16 3114 1 1 16 . HB H 8.068 4.013 3.688 1.00 . A A . 15 BB9 HB 1 1
16 3115 1 1 16 . N N 7.858 1.991 1.010 1.00 . A A . 15 BB9 N 1 1
16 3116 1 1 16 . O O 10.510 2.727 3.324 1.00 . A A . 15 BB9 O 1 1
16 3117 1 1 16 . SG S 6.191 3.552 2.142 1.00 . A A . 15 BB9 SG 1 1
16 3118 1 1 17 DHA C C 12.156 0.095 0.350 1.00 . A A . 16 DHA C 1 1
16 3119 1 1 17 DHA CA C 11.812 0.852 1.545 1.00 . A A . 16 DHA CA 1 1
16 3120 1 1 17 DHA CB C 12.680 1.010 2.534 1.00 . A A . 16 DHA CB 1 1
16 3121 1 1 17 DHA H H 9.871 1.105 0.759 1.00 . A A . 16 DHA H 1 1
16 3122 1 1 17 DHA HB1 H 12.407 1.575 3.411 1.00 . A A . 16 DHA HB1 1 1
16 3123 1 1 17 DHA HB2 H 13.664 0.573 2.462 1.00 . A A . 16 DHA HB2 1 1
16 3124 1 1 17 DHA N N 10.440 1.390 1.504 1.00 . A A . 16 DHA N 1 1
16 3125 1 1 17 DHA O O 11.288 0.003 -0.517 1.00 . A A . 16 DHA O 1 1
16 3126 1 1 18 DHA C C 15.222 -1.747 -0.687 1.00 . A A . 17 DHA C 1 1
16 3127 1 1 18 DHA CA C 13.878 -1.234 -0.901 1.00 . A A . 17 DHA CA 1 1
16 3128 1 1 18 DHA CB C 13.228 -1.472 -2.031 1.00 . A A . 17 DHA CB 1 1
16 3129 1 1 18 DHA H H 13.971 -0.337 1.007 1.00 . A A . 17 DHA H 1 1
16 3130 1 1 18 DHA HB1 H 12.233 -1.084 -2.178 1.00 . A A . 17 DHA HB1 1 1
16 3131 1 1 18 DHA HB2 H 13.697 -2.054 -2.810 1.00 . A A . 17 DHA HB2 1 1
16 3132 1 1 18 DHA N N 13.368 -0.458 0.246 1.00 . A A . 17 DHA N 1 1
16 3133 1 1 18 DHA O O 15.764 -1.487 0.387 1.00 . A A . 17 DHA O 1 1
16 3134 1 1 19 NH2 HN1 H 16.719 -2.806 -1.488 1.00 . A A . 18 NH2 HN1 1 1
16 3135 1 1 19 NH2 HN2 H 15.336 -2.640 -2.473 1.00 . A A . 18 NH2 HN2 1 1
16 3136 1 1 19 NH2 N N 15.813 -2.463 -1.637 1.00 . A A . 18 NH2 N 1 1
17 3137 1 1 1 QUA C10 C -3.896 -2.476 -2.253 1.00 . A A . 0 QUA C10 1 1
17 3138 1 1 1 QUA C11 C -0.574 -1.182 0.045 1.00 . A A . 0 QUA C11 1 1
17 3139 1 1 1 QUA C13 C -2.389 -2.894 -4.277 1.00 . A A . 0 QUA C13 1 1
17 3140 1 1 1 QUA C14 C -2.346 -4.415 -4.363 1.00 . A A . 0 QUA C14 1 1
17 3141 1 1 1 QUA C2 C -1.764 -1.636 -0.742 1.00 . A A . 0 QUA C2 1 1
17 3142 1 1 1 QUA C3 C -1.539 -2.029 -2.055 1.00 . A A . 0 QUA C3 1 1
17 3143 1 1 1 QUA C4 C -2.616 -2.457 -2.829 1.00 . A A . 0 QUA C4 1 1
17 3144 1 1 1 QUA C5 C -5.091 -2.907 -2.996 1.00 . A A . 0 QUA C5 1 1
17 3145 1 1 1 QUA C6 C -6.197 -3.216 -2.391 1.00 . A A . 0 QUA C6 1 1
17 3146 1 1 1 QUA C7 C -6.330 -3.161 -0.865 1.00 . A A . 0 QUA C7 1 1
17 3147 1 1 1 QUA C8 C -5.395 -2.076 -0.261 1.00 . A A . 0 QUA C8 1 1
17 3148 1 1 1 QUA C9 C -4.026 -2.068 -0.935 1.00 . A A . 0 QUA C9 1 1
17 3149 1 1 1 QUA H13 H -3.200 -2.543 -4.894 1.00 . A A . 0 QUA H13 1 1
17 3150 1 1 1 QUA H141 H -2.156 -4.711 -5.384 1.00 . A A . 0 QUA H141 1 1
17 3151 1 1 1 QUA H142 H -3.293 -4.820 -4.040 1.00 . A A . 0 QUA H142 1 1
17 3152 1 1 1 QUA H143 H -1.558 -4.789 -3.726 1.00 . A A . 0 QUA H143 1 1
17 3153 1 1 1 QUA H15 H -0.730 -3.018 -5.338 1.00 . A A . 0 QUA H15 1 1
17 3154 1 1 1 QUA H16 H -6.709 -0.840 -1.058 1.00 . A A . 0 QUA H16 1 1
17 3155 1 1 1 QUA HC3 H -0.543 -2.001 -2.471 1.00 . A A . 0 QUA HC3 1 1
17 3156 1 1 1 QUA HC5 H -5.052 -2.962 -4.072 1.00 . A A . 0 QUA HC5 1 1
17 3157 1 1 1 QUA HC6 H -7.047 -3.523 -2.980 1.00 . A A . 0 QUA HC6 1 1
17 3158 1 1 1 QUA HC71 H -7.350 -2.934 -0.598 1.00 . A A . 0 QUA HC71 1 1
17 3159 1 1 1 QUA HC8 H -5.272 -2.288 0.792 1.00 . A A . 0 QUA HC8 1 1
17 3160 1 1 1 QUA N1 N -2.993 -1.645 -0.156 1.00 . A A . 0 QUA N1 1 1
17 3161 1 1 1 QUA O12 O 0.569 -1.172 -0.415 1.00 . A A . 0 QUA O12 1 1
17 3162 1 1 1 QUA O15 O -1.161 -2.360 -4.789 1.00 . A A . 0 QUA O15 1 1
17 3163 1 1 1 QUA O16 O -6.018 -0.794 -0.394 1.00 . A A . 0 QUA O16 1 1
17 3164 1 1 2 ILE C C -5.148 -4.960 1.923 1.00 . A A . 1 ILE C 1 1
17 3165 1 1 2 ILE CA C -6.377 -4.756 1.056 1.00 . A A . 1 ILE CA 1 1
17 3166 1 1 2 ILE CB C -7.308 -5.978 1.201 1.00 . A A . 1 ILE CB 1 1
17 3167 1 1 2 ILE CD1 C -7.510 -8.452 0.599 1.00 . A A . 1 ILE CD1 1 1
17 3168 1 1 2 ILE CG1 C -6.798 -7.141 0.340 1.00 . A A . 1 ILE CG1 1 1
17 3169 1 1 2 ILE CG2 C -8.732 -5.602 0.814 1.00 . A A . 1 ILE CG2 1 1
17 3170 1 1 2 ILE H H -5.035 -4.687 -0.476 1.00 . A A . 1 ILE H 1 1
17 3171 1 1 2 ILE HA H -6.899 -3.887 1.410 1.00 . A A . 1 ILE HA 1 1
17 3172 1 1 2 ILE HB H -7.311 -6.280 2.237 1.00 . A A . 1 ILE HB 1 1
17 3173 1 1 2 ILE HD11 H -7.041 -9.236 0.022 1.00 . A A . 1 ILE HD11 1 1
17 3174 1 1 2 ILE HD12 H -8.547 -8.363 0.310 1.00 . A A . 1 ILE HD12 1 1
17 3175 1 1 2 ILE HD13 H -7.448 -8.694 1.650 1.00 . A A . 1 ILE HD13 1 1
17 3176 1 1 2 ILE HG12 H -6.933 -6.894 -0.702 1.00 . A A . 1 ILE HG12 1 1
17 3177 1 1 2 ILE HG13 H -5.747 -7.290 0.537 1.00 . A A . 1 ILE HG13 1 1
17 3178 1 1 2 ILE HG21 H -9.042 -4.737 1.382 1.00 . A A . 1 ILE HG21 1 1
17 3179 1 1 2 ILE HG22 H -9.395 -6.428 1.028 1.00 . A A . 1 ILE HG22 1 1
17 3180 1 1 2 ILE HG23 H -8.770 -5.373 -0.241 1.00 . A A . 1 ILE HG23 1 1
17 3181 1 1 2 ILE N N -5.997 -4.530 -0.369 1.00 . A A . 1 ILE N 1 1
17 3182 1 1 2 ILE O O -5.209 -4.829 3.146 1.00 . A A . 1 ILE O 1 1
17 3183 1 1 3 ALA C C -1.622 -5.671 1.021 1.00 . A A . 2 ALA C 1 1
17 3184 1 1 3 ALA CA C -2.792 -5.558 1.991 1.00 . A A . 2 ALA CA 1 1
17 3185 1 1 3 ALA CB C -2.948 -6.832 2.802 1.00 . A A . 2 ALA CB 1 1
17 3186 1 1 3 ALA H H -4.037 -5.317 0.301 1.00 . A A . 2 ALA H 1 1
17 3187 1 1 3 ALA HA H -2.604 -4.742 2.675 1.00 . A A . 2 ALA HA 1 1
17 3188 1 1 3 ALA HB1 H -2.970 -7.681 2.137 1.00 . A A . 2 ALA HB1 1 1
17 3189 1 1 3 ALA HB2 H -3.875 -6.787 3.358 1.00 . A A . 2 ALA HB2 1 1
17 3190 1 1 3 ALA HB3 H -2.120 -6.929 3.487 1.00 . A A . 2 ALA HB3 1 1
17 3191 1 1 3 ALA N N -4.029 -5.274 1.280 1.00 . A A . 2 ALA N 1 1
17 3192 1 1 3 ALA O O -1.652 -6.480 0.095 1.00 . A A . 2 ALA O 1 1
17 3193 1 1 4 DHA C C 1.548 -3.742 0.954 1.00 . A A . 3 DHA C 1 1
17 3194 1 1 4 DHA CA C 0.567 -4.640 0.376 1.00 . A A . 3 DHA CA 1 1
17 3195 1 1 4 DHA CB C 0.743 -5.162 -0.830 1.00 . A A . 3 DHA CB 1 1
17 3196 1 1 4 DHA H H -0.605 -4.368 2.104 1.00 . A A . 3 DHA H 1 1
17 3197 1 1 4 DHA HB1 H -0.001 -5.817 -1.254 1.00 . A A . 3 DHA HB1 1 1
17 3198 1 1 4 DHA HB2 H 1.632 -4.923 -1.395 1.00 . A A . 3 DHA HB2 1 1
17 3199 1 1 4 DHA N N -0.591 -4.859 1.256 1.00 . A A . 3 DHA N 1 1
17 3200 1 1 4 DHA O O 1.311 -3.294 2.073 1.00 . A A . 3 DHA O 1 1
17 3201 1 1 5 ALA C C 3.958 -1.510 -0.455 1.00 . A A . 4 ALA C 1 1
17 3202 1 1 5 ALA CA C 3.563 -2.403 0.715 1.00 . A A . 4 ALA CA 1 1
17 3203 1 1 5 ALA CB C 4.787 -3.041 1.350 1.00 . A A . 4 ALA CB 1 1
17 3204 1 1 5 ALA H H 2.824 -3.907 -0.571 1.00 . A A . 4 ALA H 1 1
17 3205 1 1 5 ALA HA H 3.064 -1.802 1.462 1.00 . A A . 4 ALA HA 1 1
17 3206 1 1 5 ALA HB1 H 4.473 -3.684 2.159 1.00 . A A . 4 ALA HB1 1 1
17 3207 1 1 5 ALA HB2 H 5.438 -2.270 1.733 1.00 . A A . 4 ALA HB2 1 1
17 3208 1 1 5 ALA HB3 H 5.313 -3.624 0.610 1.00 . A A . 4 ALA HB3 1 1
17 3209 1 1 5 ALA N N 2.637 -3.431 0.265 1.00 . A A . 4 ALA N 1 1
17 3210 1 1 5 ALA O O 4.580 -1.977 -1.408 1.00 . A A . 4 ALA O 1 1
17 3211 1 1 6 SER C C 2.677 0.342 -2.566 1.00 . A A . 5 SER C 1 1
17 3212 1 1 6 SER CA C 3.689 0.690 -1.579 1.00 . A A . 5 SER CA 1 1
17 3213 1 1 6 SER CB C 5.129 0.697 -2.173 1.00 . A A . 5 SER CB 1 1
17 3214 1 1 6 SER H H 3.208 0.107 0.473 1.00 . A A . 5 SER H 1 1
17 3215 1 1 6 SER HB2 H 5.348 -0.262 -2.617 1.00 . A A . 5 SER HB2 1 1
17 3216 1 1 6 SER HB3 H 5.202 1.465 -2.929 1.00 . A A . 5 SER HB3 1 1
17 3217 1 1 6 SER N N 3.580 -0.229 -0.377 1.00 . A A . 5 SER N 1 1
17 3218 1 1 7 . C C -0.580 0.684 -3.999 1.00 . A A . 6 BB9 C 1 1
17 3219 1 1 7 . CA C 0.781 0.299 -3.682 1.00 . A A . 6 BB9 CA 1 1
17 3220 1 1 7 . CB C 1.493 -0.691 -4.424 1.00 . A A . 6 BB9 CB 1 1
17 3221 1 1 7 . HB H 1.112 -1.242 -5.271 1.00 . A A . 6 BB9 HB 1 1
17 3222 1 1 7 . N N 1.484 0.838 -2.664 1.00 . A A . 6 BB9 N 1 1
17 3223 1 1 7 . O O -1.233 0.236 -4.942 1.00 . A A . 6 BB9 O 1 1
17 3224 1 1 7 . SG S 3.028 -0.858 -3.752 1.00 . A A . 6 BB9 SG 1 1
17 3225 1 1 8 THR C C -2.512 3.573 -3.014 1.00 . A A . 7 THR C 1 1
17 3226 1 1 8 THR CA C -2.446 2.065 -3.246 1.00 . A A . 7 THR CA 1 1
17 3227 1 1 8 THR CB C -3.380 1.352 -2.245 1.00 . A A . 7 THR CB 1 1
17 3228 1 1 8 THR CG2 C -2.930 1.582 -0.808 1.00 . A A . 7 THR CG2 1 1
17 3229 1 1 8 THR H H -0.503 1.907 -2.417 1.00 . A A . 7 THR H 1 1
17 3230 1 1 8 THR HA H -2.799 1.852 -4.246 1.00 . A A . 7 THR HA 1 1
17 3231 1 1 8 THR HB H -3.354 0.292 -2.448 1.00 . A A . 7 THR HB 1 1
17 3232 1 1 8 THR HG1 H -4.880 2.560 -1.812 1.00 . A A . 7 THR HG1 1 1
17 3233 1 1 8 THR HG21 H -3.129 2.605 -0.524 1.00 . A A . 7 THR HG21 1 1
17 3234 1 1 8 THR HG22 H -1.872 1.385 -0.726 1.00 . A A . 7 THR HG22 1 1
17 3235 1 1 8 THR HG23 H -3.471 0.915 -0.152 1.00 . A A . 7 THR HG23 1 1
17 3236 1 1 8 THR N N -1.075 1.574 -3.139 1.00 . A A . 7 THR N 1 1
17 3237 1 1 8 THR O O -1.516 4.201 -2.658 1.00 . A A . 7 THR O 1 1
17 3238 1 1 8 THR OG1 O -4.724 1.822 -2.407 1.00 . A A . 7 THR OG1 1 1
17 3239 1 1 9 DBU C C -4.885 5.910 -1.924 1.00 . A A . 8 DBU C 1 1
17 3240 1 1 9 DBU CA C -3.987 5.573 -3.056 1.00 . A A . 8 DBU CA 1 1
17 3241 1 1 9 DBU CB C -3.510 6.535 -3.843 1.00 . A A . 8 DBU CB 1 1
17 3242 1 1 9 DBU CG C -2.580 6.258 -5.035 1.00 . A A . 8 DBU CG 1 1
17 3243 1 1 9 DBU HG1 H -3.065 5.579 -5.720 1.00 . A A . 8 DBU HG1 1 1
17 3244 1 1 9 DBU HG2 H -1.660 5.818 -4.681 1.00 . A A . 8 DBU HG2 1 1
17 3245 1 1 9 DBU HG3 H -2.362 7.186 -5.543 1.00 . A A . 8 DBU HG3 1 1
17 3246 1 1 9 DBU N N -3.695 4.145 -3.221 1.00 . A A . 8 DBU N 1 1
17 3247 1 1 10 . C C -6.156 4.935 1.270 1.00 . A A . 9 DCY C 1 1
17 3248 1 1 10 . CA C -6.235 5.613 -0.083 1.00 . A A . 9 DCY CA 1 1
17 3249 1 1 10 . CB C -5.854 7.088 0.038 1.00 . A A . 9 DCY CB 1 1
17 3250 1 1 10 . HA H -7.255 5.561 -0.430 1.00 . A A . 9 DCY HA 1 1
17 3251 1 1 10 . HB2 H -6.709 7.670 0.369 1.00 . A A . 9 DCY HB2 1 1
17 3252 1 1 10 . HB3 H -5.021 7.214 0.705 1.00 . A A . 9 DCY HB3 1 1
17 3253 1 1 10 . N N -5.366 5.010 -1.106 1.00 . A A . 9 DCY N 1 1
17 3254 1 1 10 . O O -6.134 5.643 2.278 1.00 . A A . 9 DCY O 1 1
17 3255 1 1 10 . SG S -5.359 7.549 -1.626 1.00 . A A . 9 DCY SG 1 1
17 3256 1 1 11 . C C -4.933 2.997 3.378 1.00 . A A . 10 TS9 C 1 1
17 3257 1 1 11 . CA C -6.234 2.885 2.580 1.00 . A A . 10 TS9 CA 1 1
17 3258 1 1 11 . CB C -6.632 1.387 2.346 1.00 . A A . 10 TS9 CB 1 1
17 3259 1 1 11 . CD1 C -8.527 0.020 1.167 1.00 . A A . 10 TS9 CD1 1 1
17 3260 1 1 11 . CG1 C -7.859 1.375 1.368 1.00 . A A . 10 TS9 CG1 1 1
17 3261 1 1 11 . CG2 C -6.981 0.721 3.642 1.00 . A A . 10 TS9 CG2 1 1
17 3262 1 1 11 . H H -6.003 3.098 0.481 1.00 . A A . 10 TS9 H 1 1
17 3263 1 1 11 . HA H -7.023 3.364 3.143 1.00 . A A . 10 TS9 HA 1 1
17 3264 1 1 11 . HD11 H -9.102 0.034 0.254 1.00 . A A . 10 TS9 HD11 1 1
17 3265 1 1 11 . HD12 H -9.181 -0.184 2.001 1.00 . A A . 10 TS9 HD12 1 1
17 3266 1 1 11 . HD13 H -7.772 -0.750 1.107 1.00 . A A . 10 TS9 HD13 1 1
17 3267 1 1 11 . HD2 H -9.493 2.477 1.262 1.00 . A A . 10 TS9 HD2 1 1
17 3268 1 1 11 . HG1 H -7.547 1.741 0.401 1.00 . A A . 10 TS9 HG1 1 1
17 3269 1 1 11 . HG21 H -7.138 -0.333 3.476 1.00 . A A . 10 TS9 HG21 1 1
17 3270 1 1 11 . HG22 H -7.885 1.161 4.038 1.00 . A A . 10 TS9 HG22 1 1
17 3271 1 1 11 . HG23 H -6.177 0.857 4.348 1.00 . A A . 10 TS9 HG23 1 1
17 3272 1 1 11 . HG3 H -5.022 0.275 2.415 1.00 . A A . 10 TS9 HG3 1 1
17 3273 1 1 11 . N N -6.116 3.605 1.314 1.00 . A A . 10 TS9 N 1 1
17 3274 1 1 11 . OD2 O -8.818 2.288 1.918 1.00 . A A . 10 TS9 OD2 1 1
17 3275 1 1 11 . OG3 O -5.548 0.708 1.739 1.00 . A A . 10 TS9 OG3 1 1
17 3276 1 1 12 . C C -1.449 2.330 3.836 1.00 . A A . 11 BB9 C 1 1
17 3277 1 1 12 . CA C -2.829 2.762 3.951 1.00 . A A . 11 BB9 CA 1 1
17 3278 1 1 12 . CB C -3.284 3.523 5.071 1.00 . A A . 11 BB9 CB 1 1
17 3279 1 1 12 . HB H -2.676 3.838 5.907 1.00 . A A . 11 BB9 HB 1 1
17 3280 1 1 12 . N N -3.788 2.494 3.032 1.00 . A A . 11 BB9 N 1 1
17 3281 1 1 12 . O O -0.581 2.575 4.674 1.00 . A A . 11 BB9 O 1 1
17 3282 1 1 12 . SG S -4.922 3.845 4.873 1.00 . A A . 11 BB9 SG 1 1
17 3283 1 1 13 THR C C 0.761 1.873 1.262 1.00 . A A . 12 THR C 1 1
17 3284 1 1 13 THR CA C 0.150 1.139 2.444 1.00 . A A . 12 THR CA 1 1
17 3285 1 1 13 THR CB C 0.177 -0.380 2.196 1.00 . A A . 12 THR CB 1 1
17 3286 1 1 13 THR CG2 C -0.025 -1.140 3.488 1.00 . A A . 12 THR CG2 1 1
17 3287 1 1 13 THR H H -1.923 1.447 2.099 1.00 . A A . 12 THR H 1 1
17 3288 1 1 13 THR HA H 0.756 1.333 3.315 1.00 . A A . 12 THR HA 1 1
17 3289 1 1 13 THR HB H 1.137 -0.655 1.782 1.00 . A A . 12 THR HB 1 1
17 3290 1 1 13 THR HG21 H -0.744 -0.621 4.104 1.00 . A A . 12 THR HG21 1 1
17 3291 1 1 13 THR HG22 H 0.920 -1.205 4.007 1.00 . A A . 12 THR HG22 1 1
17 3292 1 1 13 THR HG23 H -0.386 -2.133 3.269 1.00 . A A . 12 THR HG23 1 1
17 3293 1 1 13 THR N N -1.197 1.633 2.730 1.00 . A A . 12 THR N 1 1
17 3294 1 1 13 THR OG1 O -0.913 -0.785 1.273 1.00 . A A . 12 THR OG1 1 1
17 3295 1 1 14 . C C 3.487 2.149 -1.027 1.00 . A A . 13 BB9 C 1 1
17 3296 1 1 14 . CA C 2.199 2.372 -0.297 1.00 . A A . 13 BB9 CA 1 1
17 3297 1 1 14 . CB C 1.217 3.375 -0.574 1.00 . A A . 13 BB9 CB 1 1
17 3298 1 1 14 . HB H 1.274 4.117 -1.358 1.00 . A A . 13 BB9 HB 1 1
17 3299 1 1 14 . N N 1.892 1.568 0.733 1.00 . A A . 13 BB9 N 1 1
17 3300 1 1 14 . SG S -0.046 3.202 0.529 1.00 . A A . 13 BB9 SG 1 1
17 3301 1 1 15 . C C 6.660 2.431 0.904 1.00 . A A . 14 MH6 C 1 1
17 3302 1 1 15 . CA C 5.690 1.985 -0.117 1.00 . A A . 14 MH6 CA 1 1
17 3303 1 1 15 . CB C 6.158 0.980 -1.083 1.00 . A A . 14 MH6 CB 1 1
17 3304 1 1 15 . HB2 H 6.367 0.060 -0.562 1.00 . A A . 14 MH6 HB2 1 1
17 3305 1 1 15 . HB3 H 7.066 1.330 -1.556 1.00 . A A . 14 MH6 HB3 1 1
17 3306 1 1 15 . N N 4.524 2.526 -0.050 1.00 . A A . 14 MH6 N 1 1
17 3307 1 1 16 . C C 9.940 2.285 2.290 1.00 . A A . 15 BB9 C 1 1
17 3308 1 1 16 . CA C 8.552 2.577 1.992 1.00 . A A . 15 BB9 CA 1 1
17 3309 1 1 16 . CB C 7.777 3.501 2.764 1.00 . A A . 15 BB9 CB 1 1
17 3310 1 1 16 . HB H 8.129 4.056 3.621 1.00 . A A . 15 BB9 HB 1 1
17 3311 1 1 16 . N N 7.879 2.009 0.966 1.00 . A A . 15 BB9 N 1 1
17 3312 1 1 16 . O O 10.569 2.785 3.222 1.00 . A A . 15 BB9 O 1 1
17 3313 1 1 16 . SG S 6.225 3.574 2.112 1.00 . A A . 15 BB9 SG 1 1
17 3314 1 1 17 DHA C C 12.099 -0.085 0.403 1.00 . A A . 16 DHA C 1 1
17 3315 1 1 17 DHA CA C 11.860 0.923 1.423 1.00 . A A . 16 DHA CA 1 1
17 3316 1 1 17 DHA CB C 12.832 1.327 2.229 1.00 . A A . 16 DHA CB 1 1
17 3317 1 1 17 DHA H H 9.863 1.044 0.756 1.00 . A A . 16 DHA H 1 1
17 3318 1 1 17 DHA HB1 H 12.638 2.076 2.980 1.00 . A A . 16 DHA HB1 1 1
17 3319 1 1 17 DHA HB2 H 13.822 0.907 2.134 1.00 . A A . 16 DHA HB2 1 1
17 3320 1 1 17 DHA N N 10.467 1.405 1.437 1.00 . A A . 16 DHA N 1 1
17 3321 1 1 17 DHA O O 11.142 -0.405 -0.301 1.00 . A A . 16 DHA O 1 1
17 3322 1 1 18 DHA C C 15.163 -1.853 -0.747 1.00 . A A . 17 DHA C 1 1
17 3323 1 1 18 DHA CA C 13.726 -1.642 -0.706 1.00 . A A . 17 DHA CA 1 1
17 3324 1 1 18 DHA CB C 12.908 -2.337 -1.484 1.00 . A A . 17 DHA CB 1 1
17 3325 1 1 18 DHA H H 14.020 -0.246 0.850 1.00 . A A . 17 DHA H 1 1
17 3326 1 1 18 DHA HB1 H 11.843 -2.168 -1.443 1.00 . A A . 17 DHA HB1 1 1
17 3327 1 1 18 DHA HB2 H 13.308 -3.077 -2.162 1.00 . A A . 17 DHA HB2 1 1
17 3328 1 1 18 DHA N N 13.324 -0.604 0.260 1.00 . A A . 17 DHA N 1 1
17 3329 1 1 18 DHA O O 15.861 -1.168 0.002 1.00 . A A . 17 DHA O 1 1
17 3330 1 1 19 NH2 HN1 H 16.641 -2.896 -1.602 1.00 . A A . 18 NH2 HN1 1 1
17 3331 1 1 19 NH2 HN2 H 15.070 -3.274 -2.153 1.00 . A A . 18 NH2 HN2 1 1
17 3332 1 1 19 NH2 N N 15.671 -2.758 -1.577 1.00 . A A . 18 NH2 N 1 1
18 3333 1 1 1 QUA C10 C -3.821 -2.554 -2.264 1.00 . A A . 0 QUA C10 1 1
18 3334 1 1 1 QUA C11 C -0.545 -1.190 0.058 1.00 . A A . 0 QUA C11 1 1
18 3335 1 1 1 QUA C13 C -2.291 -2.940 -4.273 1.00 . A A . 0 QUA C13 1 1
18 3336 1 1 1 QUA C14 C -2.201 -4.457 -4.356 1.00 . A A . 0 QUA C14 1 1
18 3337 1 1 1 QUA C2 C -1.720 -1.669 -0.736 1.00 . A A . 0 QUA C2 1 1
18 3338 1 1 1 QUA C3 C -1.476 -2.057 -2.045 1.00 . A A . 0 QUA C3 1 1
18 3339 1 1 1 QUA C4 C -2.539 -2.508 -2.828 1.00 . A A . 0 QUA C4 1 1
18 3340 1 1 1 QUA C5 C -5.000 -3.009 -3.016 1.00 . A A . 0 QUA C5 1 1
18 3341 1 1 1 QUA C6 C -6.106 -3.336 -2.424 1.00 . A A . 0 QUA C6 1 1
18 3342 1 1 1 QUA C7 C -6.264 -3.276 -0.901 1.00 . A A . 0 QUA C7 1 1
18 3343 1 1 1 QUA C8 C -5.346 -2.182 -0.283 1.00 . A A . 0 QUA C8 1 1
18 3344 1 1 1 QUA C9 C -3.972 -2.148 -0.946 1.00 . A A . 0 QUA C9 1 1
18 3345 1 1 1 QUA H13 H -3.110 -2.614 -4.894 1.00 . A A . 0 QUA H13 1 1
18 3346 1 1 1 QUA H141 H -1.381 -4.803 -3.745 1.00 . A A . 0 QUA H141 1 1
18 3347 1 1 1 QUA H142 H -2.035 -4.751 -5.382 1.00 . A A . 0 QUA H142 1 1
18 3348 1 1 1 QUA H143 H -3.123 -4.893 -4.001 1.00 . A A . 0 QUA H143 1 1
18 3349 1 1 1 QUA H15 H -0.783 -2.871 -5.544 1.00 . A A . 0 QUA H15 1 1
18 3350 1 1 1 QUA H16 H -5.984 -0.638 -1.332 1.00 . A A . 0 QUA H16 1 1
18 3351 1 1 1 QUA HC3 H -0.477 -2.011 -2.453 1.00 . A A . 0 QUA HC3 1 1
18 3352 1 1 1 QUA HC5 H -4.946 -3.070 -4.092 1.00 . A A . 0 QUA HC5 1 1
18 3353 1 1 1 QUA HC6 H -6.943 -3.662 -3.024 1.00 . A A . 0 QUA HC6 1 1
18 3354 1 1 1 QUA HC71 H -7.289 -3.052 -0.652 1.00 . A A . 0 QUA HC71 1 1
18 3355 1 1 1 QUA HC8 H -5.229 -2.398 0.769 1.00 . A A . 0 QUA HC8 1 1
18 3356 1 1 1 QUA N1 N -2.953 -1.704 -0.159 1.00 . A A . 0 QUA N1 1 1
18 3357 1 1 1 QUA O12 O 0.602 -1.169 -0.391 1.00 . A A . 0 QUA O12 1 1
18 3358 1 1 1 QUA O15 O -1.078 -2.370 -4.780 1.00 . A A . 0 QUA O15 1 1
18 3359 1 1 1 QUA O16 O -5.987 -0.907 -0.410 1.00 . A A . 0 QUA O16 1 1
18 3360 1 1 2 ILE C C -5.092 -5.041 1.910 1.00 . A A . 1 ILE C 1 1
18 3361 1 1 2 ILE CA C -6.318 -4.844 1.039 1.00 . A A . 1 ILE CA 1 1
18 3362 1 1 2 ILE CB C -7.262 -6.053 1.206 1.00 . A A . 1 ILE CB 1 1
18 3363 1 1 2 ILE CD1 C -7.419 -8.573 0.832 1.00 . A A . 1 ILE CD1 1 1
18 3364 1 1 2 ILE CG1 C -6.683 -7.290 0.506 1.00 . A A . 1 ILE CG1 1 1
18 3365 1 1 2 ILE CG2 C -8.641 -5.719 0.655 1.00 . A A . 1 ILE CG2 1 1
18 3366 1 1 2 ILE H H -4.977 -4.804 -0.496 1.00 . A A . 1 ILE H 1 1
18 3367 1 1 2 ILE HA H -6.832 -3.966 1.378 1.00 . A A . 1 ILE HA 1 1
18 3368 1 1 2 ILE HB H -7.363 -6.259 2.261 1.00 . A A . 1 ILE HB 1 1
18 3369 1 1 2 ILE HD11 H -7.452 -8.706 1.904 1.00 . A A . 1 ILE HD11 1 1
18 3370 1 1 2 ILE HD12 H -6.904 -9.407 0.381 1.00 . A A . 1 ILE HD12 1 1
18 3371 1 1 2 ILE HD13 H -8.426 -8.521 0.445 1.00 . A A . 1 ILE HD13 1 1
18 3372 1 1 2 ILE HG12 H -6.731 -7.145 -0.562 1.00 . A A . 1 ILE HG12 1 1
18 3373 1 1 2 ILE HG13 H -5.652 -7.416 0.801 1.00 . A A . 1 ILE HG13 1 1
18 3374 1 1 2 ILE HG21 H -9.324 -6.527 0.876 1.00 . A A . 1 ILE HG21 1 1
18 3375 1 1 2 ILE HG22 H -8.578 -5.583 -0.414 1.00 . A A . 1 ILE HG22 1 1
18 3376 1 1 2 ILE HG23 H -9.000 -4.810 1.114 1.00 . A A . 1 ILE HG23 1 1
18 3377 1 1 2 ILE N N -5.937 -4.642 -0.390 1.00 . A A . 1 ILE N 1 1
18 3378 1 1 2 ILE O O -5.157 -4.910 3.132 1.00 . A A . 1 ILE O 1 1
18 3379 1 1 3 ALA C C -1.566 -5.745 1.022 1.00 . A A . 2 ALA C 1 1
18 3380 1 1 3 ALA CA C -2.741 -5.644 1.986 1.00 . A A . 2 ALA CA 1 1
18 3381 1 1 3 ALA CB C -2.905 -6.927 2.782 1.00 . A A . 2 ALA CB 1 1
18 3382 1 1 3 ALA H H -3.971 -5.375 0.292 1.00 . A A . 2 ALA H 1 1
18 3383 1 1 3 ALA HA H -2.556 -4.836 2.681 1.00 . A A . 2 ALA HA 1 1
18 3384 1 1 3 ALA HB1 H -3.790 -6.849 3.398 1.00 . A A . 2 ALA HB1 1 1
18 3385 1 1 3 ALA HB2 H -2.039 -7.078 3.407 1.00 . A A . 2 ALA HB2 1 1
18 3386 1 1 3 ALA HB3 H -3.013 -7.758 2.103 1.00 . A A . 2 ALA HB3 1 1
18 3387 1 1 3 ALA N N -3.970 -5.348 1.271 1.00 . A A . 2 ALA N 1 1
18 3388 1 1 3 ALA O O -1.560 -6.587 0.124 1.00 . A A . 2 ALA O 1 1
18 3389 1 1 4 DHA C C 1.554 -3.749 0.931 1.00 . A A . 3 DHA C 1 1
18 3390 1 1 4 DHA CA C 0.577 -4.645 0.346 1.00 . A A . 3 DHA CA 1 1
18 3391 1 1 4 DHA CB C 0.745 -5.147 -0.869 1.00 . A A . 3 DHA CB 1 1
18 3392 1 1 4 DHA H H -0.604 -4.372 2.066 1.00 . A A . 3 DHA H 1 1
18 3393 1 1 4 DHA HB1 H 0.000 -5.799 -1.297 1.00 . A A . 3 DHA HB1 1 1
18 3394 1 1 4 DHA HB2 H 1.625 -4.893 -1.440 1.00 . A A . 3 DHA HB2 1 1
18 3395 1 1 4 DHA N N -0.571 -4.885 1.232 1.00 . A A . 3 DHA N 1 1
18 3396 1 1 4 DHA O O 1.320 -3.318 2.059 1.00 . A A . 3 DHA O 1 1
18 3397 1 1 5 ALA C C 3.935 -1.494 -0.482 1.00 . A A . 4 ALA C 1 1
18 3398 1 1 5 ALA CA C 3.545 -2.380 0.689 1.00 . A A . 4 ALA CA 1 1
18 3399 1 1 5 ALA CB C 4.772 -2.996 1.339 1.00 . A A . 4 ALA CB 1 1
18 3400 1 1 5 ALA H H 2.825 -3.893 -0.598 1.00 . A A . 4 ALA H 1 1
18 3401 1 1 5 ALA HA H 3.033 -1.781 1.428 1.00 . A A . 4 ALA HA 1 1
18 3402 1 1 5 ALA HB1 H 5.324 -3.564 0.604 1.00 . A A . 4 ALA HB1 1 1
18 3403 1 1 5 ALA HB2 H 4.462 -3.651 2.141 1.00 . A A . 4 ALA HB2 1 1
18 3404 1 1 5 ALA HB3 H 5.401 -2.214 1.737 1.00 . A A . 4 ALA HB3 1 1
18 3405 1 1 5 ALA N N 2.634 -3.422 0.240 1.00 . A A . 4 ALA N 1 1
18 3406 1 1 5 ALA O O 4.567 -1.960 -1.430 1.00 . A A . 4 ALA O 1 1
18 3407 1 1 6 SER C C 2.630 0.349 -2.600 1.00 . A A . 5 SER C 1 1
18 3408 1 1 6 SER CA C 3.648 0.697 -1.619 1.00 . A A . 5 SER CA 1 1
18 3409 1 1 6 SER CB C 5.086 0.701 -2.219 1.00 . A A . 5 SER CB 1 1
18 3410 1 1 6 SER H H 3.157 0.118 0.429 1.00 . A A . 5 SER H 1 1
18 3411 1 1 6 SER HB2 H 5.302 -0.256 -2.665 1.00 . A A . 5 SER HB2 1 1
18 3412 1 1 6 SER HB3 H 5.160 1.473 -2.971 1.00 . A A . 5 SER HB3 1 1
18 3413 1 1 6 SER N N 3.541 -0.217 -0.415 1.00 . A A . 5 SER N 1 1
18 3414 1 1 7 . C C -0.657 0.670 -3.949 1.00 . A A . 6 BB9 C 1 1
18 3415 1 1 7 . CA C 0.717 0.297 -3.679 1.00 . A A . 6 BB9 CA 1 1
18 3416 1 1 7 . CB C 1.432 -0.657 -4.463 1.00 . A A . 6 BB9 CB 1 1
18 3417 1 1 7 . HB H 1.045 -1.192 -5.317 1.00 . A A . 6 BB9 HB 1 1
18 3418 1 1 7 . N N 1.428 0.821 -2.662 1.00 . A A . 6 BB9 N 1 1
18 3419 1 1 7 . O O -1.330 0.245 -4.889 1.00 . A A . 6 BB9 O 1 1
18 3420 1 1 7 . SG S 2.984 -0.810 -3.825 1.00 . A A . 6 BB9 SG 1 1
18 3421 1 1 8 THR C C -2.510 3.544 -2.855 1.00 . A A . 7 THR C 1 1
18 3422 1 1 8 THR CA C -2.493 2.038 -3.105 1.00 . A A . 7 THR CA 1 1
18 3423 1 1 8 THR CB C -3.410 1.340 -2.079 1.00 . A A . 7 THR CB 1 1
18 3424 1 1 8 THR CG2 C -2.891 1.528 -0.658 1.00 . A A . 7 THR CG2 1 1
18 3425 1 1 8 THR H H -0.549 1.805 -2.307 1.00 . A A . 7 THR H 1 1
18 3426 1 1 8 THR HA H -2.882 1.843 -4.095 1.00 . A A . 7 THR HA 1 1
18 3427 1 1 8 THR HB H -3.429 0.284 -2.301 1.00 . A A . 7 THR HB 1 1
18 3428 1 1 8 THR HG1 H -4.960 2.007 -3.100 1.00 . A A . 7 THR HG1 1 1
18 3429 1 1 8 THR HG21 H -2.997 2.562 -0.367 1.00 . A A . 7 THR HG21 1 1
18 3430 1 1 8 THR HG22 H -1.851 1.247 -0.615 1.00 . A A . 7 THR HG22 1 1
18 3431 1 1 8 THR HG23 H -3.460 0.905 0.018 1.00 . A A . 7 THR HG23 1 1
18 3432 1 1 8 THR N N -1.133 1.520 -3.042 1.00 . A A . 7 THR N 1 1
18 3433 1 1 8 THR O O -1.510 4.120 -2.427 1.00 . A A . 7 THR O 1 1
18 3434 1 1 8 THR OG1 O -4.742 1.859 -2.177 1.00 . A A . 7 THR OG1 1 1
18 3435 1 1 9 DBU C C -4.824 5.990 -1.885 1.00 . A A . 8 DBU C 1 1
18 3436 1 1 9 DBU CA C -3.871 5.615 -2.959 1.00 . A A . 8 DBU CA 1 1
18 3437 1 1 9 DBU CB C -3.286 6.556 -3.696 1.00 . A A . 8 DBU CB 1 1
18 3438 1 1 9 DBU CG C -2.292 6.238 -4.824 1.00 . A A . 8 DBU CG 1 1
18 3439 1 1 9 DBU HG1 H -1.427 5.739 -4.411 1.00 . A A . 8 DBU HG1 1 1
18 3440 1 1 9 DBU HG2 H -1.984 7.155 -5.302 1.00 . A A . 8 DBU HG2 1 1
18 3441 1 1 9 DBU HG3 H -2.765 5.594 -5.551 1.00 . A A . 8 DBU HG3 1 1
18 3442 1 1 9 DBU N N -3.647 4.175 -3.123 1.00 . A A . 8 DBU N 1 1
18 3443 1 1 10 . C C -6.338 5.057 1.207 1.00 . A A . 9 DCY C 1 1
18 3444 1 1 10 . CA C -6.306 5.746 -0.142 1.00 . A A . 9 DCY CA 1 1
18 3445 1 1 10 . CB C -5.873 7.201 0.016 1.00 . A A . 9 DCY CB 1 1
18 3446 1 1 10 . HA H -7.304 5.738 -0.551 1.00 . A A . 9 DCY HA 1 1
18 3447 1 1 10 . HB2 H -6.724 7.819 0.286 1.00 . A A . 9 DCY HB2 1 1
18 3448 1 1 10 . HB3 H -5.088 7.289 0.746 1.00 . A A . 9 DCY HB3 1 1
18 3449 1 1 10 . N N -5.403 5.109 -1.112 1.00 . A A . 9 DCY N 1 1
18 3450 1 1 10 . O O -6.592 5.736 2.202 1.00 . A A . 9 DCY O 1 1
18 3451 1 1 10 . SG S -5.233 7.648 -1.603 1.00 . A A . 9 DCY SG 1 1
18 3452 1 1 11 . C C -4.935 3.090 3.320 1.00 . A A . 10 TS9 C 1 1
18 3453 1 1 11 . CA C -6.230 3.005 2.508 1.00 . A A . 10 TS9 CA 1 1
18 3454 1 1 11 . CB C -6.642 1.517 2.233 1.00 . A A . 10 TS9 CB 1 1
18 3455 1 1 11 . CD1 C -8.583 0.197 1.070 1.00 . A A . 10 TS9 CD1 1 1
18 3456 1 1 11 . CG1 C -7.940 1.549 1.348 1.00 . A A . 10 TS9 CG1 1 1
18 3457 1 1 11 . CG2 C -6.895 0.788 3.517 1.00 . A A . 10 TS9 CG2 1 1
18 3458 1 1 11 . H H -5.815 3.279 0.447 1.00 . A A . 10 TS9 H 1 1
18 3459 1 1 11 . HA H -7.020 3.478 3.073 1.00 . A A . 10 TS9 HA 1 1
18 3460 1 1 11 . HD11 H -9.174 -0.103 1.923 1.00 . A A . 10 TS9 HD11 1 1
18 3461 1 1 11 . HD12 H -7.815 -0.538 0.891 1.00 . A A . 10 TS9 HD12 1 1
18 3462 1 1 11 . HD13 H -9.220 0.272 0.201 1.00 . A A . 10 TS9 HD13 1 1
18 3463 1 1 11 . HD2 H -9.250 1.883 2.785 1.00 . A A . 10 TS9 HD2 1 1
18 3464 1 1 11 . HG1 H -7.712 2.013 0.401 1.00 . A A . 10 TS9 HG1 1 1
18 3465 1 1 11 . HG21 H -7.710 1.259 4.045 1.00 . A A . 10 TS9 HG21 1 1
18 3466 1 1 11 . HG22 H -6.006 0.815 4.130 1.00 . A A . 10 TS9 HG22 1 1
18 3467 1 1 11 . HG23 H -7.151 -0.240 3.305 1.00 . A A . 10 TS9 HG23 1 1
18 3468 1 1 11 . HG3 H -5.370 0.055 1.958 1.00 . A A . 10 TS9 HG3 1 1
18 3469 1 1 11 . N N -6.093 3.750 1.260 1.00 . A A . 10 TS9 N 1 1
18 3470 1 1 11 . OD2 O -8.879 2.375 2.049 1.00 . A A . 10 TS9 OD2 1 1
18 3471 1 1 11 . OG3 O -5.607 0.872 1.514 1.00 . A A . 10 TS9 OG3 1 1
18 3472 1 1 12 . C C -1.467 2.365 3.818 1.00 . A A . 11 BB9 C 1 1
18 3473 1 1 12 . CA C -2.841 2.819 3.917 1.00 . A A . 11 BB9 CA 1 1
18 3474 1 1 12 . CB C -3.299 3.581 5.036 1.00 . A A . 11 BB9 CB 1 1
18 3475 1 1 12 . HB H -2.696 3.881 5.880 1.00 . A A . 11 BB9 HB 1 1
18 3476 1 1 12 . N N -3.794 2.570 2.985 1.00 . A A . 11 BB9 N 1 1
18 3477 1 1 12 . O O -0.603 2.601 4.664 1.00 . A A . 11 BB9 O 1 1
18 3478 1 1 12 . SG S -4.928 3.932 4.819 1.00 . A A . 11 BB9 SG 1 1
18 3479 1 1 13 THR C C 0.736 1.893 1.241 1.00 . A A . 12 THR C 1 1
18 3480 1 1 13 THR CA C 0.136 1.168 2.434 1.00 . A A . 12 THR CA 1 1
18 3481 1 1 13 THR CB C 0.178 -0.355 2.204 1.00 . A A . 12 THR CB 1 1
18 3482 1 1 13 THR CG2 C -0.025 -1.107 3.501 1.00 . A A . 12 THR CG2 1 1
18 3483 1 1 13 THR H H -1.940 1.456 2.094 1.00 . A A . 12 THR H 1 1
18 3484 1 1 13 THR HA H 0.744 1.377 3.302 1.00 . A A . 12 THR HA 1 1
18 3485 1 1 13 THR HB H 1.144 -0.626 1.800 1.00 . A A . 12 THR HB 1 1
18 3486 1 1 13 THR HG21 H -0.357 -2.110 3.285 1.00 . A A . 12 THR HG21 1 1
18 3487 1 1 13 THR HG22 H -0.766 -0.599 4.101 1.00 . A A . 12 THR HG22 1 1
18 3488 1 1 13 THR HG23 H 0.913 -1.144 4.035 1.00 . A A . 12 THR HG23 1 1
18 3489 1 1 13 THR N N -1.212 1.656 2.719 1.00 . A A . 12 THR N 1 1
18 3490 1 1 13 THR OG1 O -0.900 -0.781 1.276 1.00 . A A . 12 THR OG1 1 1
18 3491 1 1 14 . C C 3.450 2.157 -1.069 1.00 . A A . 13 BB9 C 1 1
18 3492 1 1 14 . CA C 2.164 2.383 -0.333 1.00 . A A . 13 BB9 CA 1 1
18 3493 1 1 14 . CB C 1.176 3.379 -0.613 1.00 . A A . 13 BB9 CB 1 1
18 3494 1 1 14 . HB H 1.225 4.115 -1.403 1.00 . A A . 13 BB9 HB 1 1
18 3495 1 1 14 . N N 1.866 1.587 0.707 1.00 . A A . 13 BB9 N 1 1
18 3496 1 1 14 . SG S -0.079 3.213 0.501 1.00 . A A . 13 BB9 SG 1 1
18 3497 1 1 15 . C C 6.617 2.422 0.868 1.00 . A A . 14 MH6 C 1 1
18 3498 1 1 15 . CA C 5.648 1.981 -0.158 1.00 . A A . 14 MH6 CA 1 1
18 3499 1 1 15 . CB C 6.116 0.977 -1.128 1.00 . A A . 14 MH6 CB 1 1
18 3500 1 1 15 . HB2 H 6.322 0.056 -0.608 1.00 . A A . 14 MH6 HB2 1 1
18 3501 1 1 15 . HB3 H 7.025 1.327 -1.598 1.00 . A A . 14 MH6 HB3 1 1
18 3502 1 1 15 . N N 4.486 2.528 -0.092 1.00 . A A . 14 MH6 N 1 1
18 3503 1 1 16 . C C 9.865 2.203 2.309 1.00 . A A . 15 BB9 C 1 1
18 3504 1 1 16 . CA C 8.494 2.534 1.982 1.00 . A A . 15 BB9 CA 1 1
18 3505 1 1 16 . CB C 7.737 3.498 2.722 1.00 . A A . 15 BB9 CB 1 1
18 3506 1 1 16 . HB H 8.093 4.061 3.571 1.00 . A A . 15 BB9 HB 1 1
18 3507 1 1 16 . N N 7.820 1.965 0.958 1.00 . A A . 15 BB9 N 1 1
18 3508 1 1 16 . O O 10.500 2.705 3.236 1.00 . A A . 15 BB9 O 1 1
18 3509 1 1 16 . SG S 6.198 3.605 2.043 1.00 . A A . 15 BB9 SG 1 1
18 3510 1 1 17 DHA C C 11.994 -0.212 0.443 1.00 . A A . 16 DHA C 1 1
18 3511 1 1 17 DHA CA C 11.729 0.710 1.536 1.00 . A A . 16 DHA CA 1 1
18 3512 1 1 17 DHA CB C 12.646 0.967 2.457 1.00 . A A . 16 DHA CB 1 1
18 3513 1 1 17 DHA H H 9.783 0.973 0.765 1.00 . A A . 16 DHA H 1 1
18 3514 1 1 17 DHA HB1 H 12.433 1.653 3.261 1.00 . A A . 16 DHA HB1 1 1
18 3515 1 1 17 DHA HB2 H 13.613 0.487 2.403 1.00 . A A . 16 DHA HB2 1 1
18 3516 1 1 17 DHA N N 10.373 1.287 1.482 1.00 . A A . 16 DHA N 1 1
18 3517 1 1 17 DHA O O 11.084 -0.393 -0.365 1.00 . A A . 16 DHA O 1 1
18 3518 1 1 18 DHA C C 15.023 -2.102 -0.592 1.00 . A A . 17 DHA C 1 1
18 3519 1 1 18 DHA CA C 13.608 -1.779 -0.666 1.00 . A A . 17 DHA CA 1 1
18 3520 1 1 18 DHA CB C 12.824 -2.335 -1.578 1.00 . A A . 17 DHA CB 1 1
18 3521 1 1 18 DHA H H 13.852 -0.549 1.032 1.00 . A A . 17 DHA H 1 1
18 3522 1 1 18 DHA HB1 H 11.776 -2.084 -1.620 1.00 . A A . 17 DHA HB1 1 1
18 3523 1 1 18 DHA HB2 H 13.236 -3.041 -2.284 1.00 . A A . 17 DHA HB2 1 1
18 3524 1 1 18 DHA N N 13.188 -0.802 0.356 1.00 . A A . 17 DHA N 1 1
18 3525 1 1 18 DHA O O 15.688 -1.544 0.281 1.00 . A A . 17 DHA O 1 1
18 3526 1 1 19 NH2 HN1 H 16.502 -3.183 -1.397 1.00 . A A . 18 NH2 HN1 1 1
18 3527 1 1 19 NH2 HN2 H 14.972 -3.386 -2.127 1.00 . A A . 18 NH2 HN2 1 1
18 3528 1 1 19 NH2 N N 15.547 -2.970 -1.451 1.00 . A A . 18 NH2 N 1 1
19 3529 1 1 1 QUA C10 C -3.922 -2.513 -2.241 1.00 . A A . 0 QUA C10 1 1
19 3530 1 1 1 QUA C11 C -0.595 -1.188 0.029 1.00 . A A . 0 QUA C11 1 1
19 3531 1 1 1 QUA C13 C -2.434 -2.897 -4.283 1.00 . A A . 0 QUA C13 1 1
19 3532 1 1 1 QUA C14 C -2.378 -4.415 -4.381 1.00 . A A . 0 QUA C14 1 1
19 3533 1 1 1 QUA C2 C -1.787 -1.654 -0.747 1.00 . A A . 0 QUA C2 1 1
19 3534 1 1 1 QUA C3 C -1.571 -2.035 -2.066 1.00 . A A . 0 QUA C3 1 1
19 3535 1 1 1 QUA C4 C -2.651 -2.472 -2.830 1.00 . A A . 0 QUA C4 1 1
19 3536 1 1 1 QUA C5 C -5.118 -2.953 -2.975 1.00 . A A . 0 QUA C5 1 1
19 3537 1 1 1 QUA C6 C -6.214 -3.280 -2.364 1.00 . A A . 0 QUA C6 1 1
19 3538 1 1 1 QUA C7 C -6.338 -3.237 -0.837 1.00 . A A . 0 QUA C7 1 1
19 3539 1 1 1 QUA C8 C -5.408 -2.147 -0.230 1.00 . A A . 0 QUA C8 1 1
19 3540 1 1 1 QUA C9 C -4.046 -2.116 -0.918 1.00 . A A . 0 QUA C9 1 1
19 3541 1 1 1 QUA H13 H -3.256 -2.549 -4.888 1.00 . A A . 0 QUA H13 1 1
19 3542 1 1 1 QUA H141 H -3.330 -4.830 -4.087 1.00 . A A . 0 QUA H141 1 1
19 3543 1 1 1 QUA H142 H -1.604 -4.790 -3.727 1.00 . A A . 0 QUA H142 1 1
19 3544 1 1 1 QUA H143 H -2.159 -4.701 -5.399 1.00 . A A . 0 QUA H143 1 1
19 3545 1 1 1 QUA H15 H -1.242 -2.371 -5.765 1.00 . A A . 0 QUA H15 1 1
19 3546 1 1 1 QUA H16 H -6.667 -0.887 -1.073 1.00 . A A . 0 QUA H16 1 1
19 3547 1 1 1 QUA HC3 H -0.579 -1.991 -2.492 1.00 . A A . 0 QUA HC3 1 1
19 3548 1 1 1 QUA HC5 H -5.087 -3.000 -4.052 1.00 . A A . 0 QUA HC5 1 1
19 3549 1 1 1 QUA HC6 H -7.065 -3.594 -2.949 1.00 . A A . 0 QUA HC6 1 1
19 3550 1 1 1 QUA HC71 H -7.358 -3.019 -0.562 1.00 . A A . 0 QUA HC71 1 1
19 3551 1 1 1 QUA HC8 H -5.272 -2.369 0.819 1.00 . A A . 0 QUA HC8 1 1
19 3552 1 1 1 QUA N1 N -3.008 -1.684 -0.147 1.00 . A A . 0 QUA N1 1 1
19 3553 1 1 1 QUA O12 O 0.545 -1.173 -0.439 1.00 . A A . 0 QUA O12 1 1
19 3554 1 1 1 QUA O15 O -1.218 -2.347 -4.806 1.00 . A A . 0 QUA O15 1 1
19 3555 1 1 1 QUA O16 O -6.047 -0.871 -0.341 1.00 . A A . 0 QUA O16 1 1
19 3556 1 1 2 ILE C C -5.084 -5.023 1.919 1.00 . A A . 1 ILE C 1 1
19 3557 1 1 2 ILE CA C -6.336 -4.832 1.084 1.00 . A A . 1 ILE CA 1 1
19 3558 1 1 2 ILE CB C -7.261 -6.056 1.263 1.00 . A A . 1 ILE CB 1 1
19 3559 1 1 2 ILE CD1 C -7.446 -8.565 0.816 1.00 . A A . 1 ILE CD1 1 1
19 3560 1 1 2 ILE CG1 C -6.667 -7.289 0.567 1.00 . A A . 1 ILE CG1 1 1
19 3561 1 1 2 ILE CG2 C -8.650 -5.746 0.720 1.00 . A A . 1 ILE CG2 1 1
19 3562 1 1 2 ILE H H -5.040 -4.770 -0.485 1.00 . A A . 1 ILE H 1 1
19 3563 1 1 2 ILE HA H -6.851 -3.962 1.448 1.00 . A A . 1 ILE HA 1 1
19 3564 1 1 2 ILE HB H -7.354 -6.258 2.319 1.00 . A A . 1 ILE HB 1 1
19 3565 1 1 2 ILE HD11 H -6.904 -9.403 0.402 1.00 . A A . 1 ILE HD11 1 1
19 3566 1 1 2 ILE HD12 H -8.414 -8.495 0.344 1.00 . A A . 1 ILE HD12 1 1
19 3567 1 1 2 ILE HD13 H -7.573 -8.707 1.879 1.00 . A A . 1 ILE HD13 1 1
19 3568 1 1 2 ILE HG12 H -6.648 -7.118 -0.498 1.00 . A A . 1 ILE HG12 1 1
19 3569 1 1 2 ILE HG13 H -5.658 -7.443 0.920 1.00 . A A . 1 ILE HG13 1 1
19 3570 1 1 2 ILE HG21 H -9.015 -4.832 1.165 1.00 . A A . 1 ILE HG21 1 1
19 3571 1 1 2 ILE HG22 H -9.322 -6.556 0.963 1.00 . A A . 1 ILE HG22 1 1
19 3572 1 1 2 ILE HG23 H -8.600 -5.630 -0.352 1.00 . A A . 1 ILE HG23 1 1
19 3573 1 1 2 ILE N N -5.996 -4.609 -0.351 1.00 . A A . 1 ILE N 1 1
19 3574 1 1 2 ILE O O -5.115 -4.898 3.143 1.00 . A A . 1 ILE O 1 1
19 3575 1 1 3 ALA C C -1.572 -5.688 0.940 1.00 . A A . 2 ALA C 1 1
19 3576 1 1 3 ALA CA C -2.728 -5.611 1.929 1.00 . A A . 2 ALA CA 1 1
19 3577 1 1 3 ALA CB C -2.863 -6.906 2.707 1.00 . A A . 2 ALA CB 1 1
19 3578 1 1 3 ALA H H -4.004 -5.339 0.268 1.00 . A A . 2 ALA H 1 1
19 3579 1 1 3 ALA HA H -2.536 -4.813 2.632 1.00 . A A . 2 ALA HA 1 1
19 3580 1 1 3 ALA HB1 H -2.963 -7.730 2.016 1.00 . A A . 2 ALA HB1 1 1
19 3581 1 1 3 ALA HB2 H -3.742 -6.854 3.333 1.00 . A A . 2 ALA HB2 1 1
19 3582 1 1 3 ALA HB3 H -1.988 -7.052 3.322 1.00 . A A . 2 ALA HB3 1 1
19 3583 1 1 3 ALA N N -3.978 -5.318 1.247 1.00 . A A . 2 ALA N 1 1
19 3584 1 1 3 ALA O O -1.614 -6.463 -0.014 1.00 . A A . 2 ALA O 1 1
19 3585 1 1 4 DHA C C 1.589 -3.747 0.906 1.00 . A A . 3 DHA C 1 1
19 3586 1 1 4 DHA CA C 0.620 -4.650 0.317 1.00 . A A . 3 DHA CA 1 1
19 3587 1 1 4 DHA CB C 0.805 -5.168 -0.889 1.00 . A A . 3 DHA CB 1 1
19 3588 1 1 4 DHA H H -0.557 -4.400 2.043 1.00 . A A . 3 DHA H 1 1
19 3589 1 1 4 DHA HB1 H 0.067 -5.824 -1.319 1.00 . A A . 3 DHA HB1 1 1
19 3590 1 1 4 DHA HB2 H 1.693 -4.920 -1.450 1.00 . A A . 3 DHA HB2 1 1
19 3591 1 1 4 DHA N N -0.541 -4.881 1.190 1.00 . A A . 3 DHA N 1 1
19 3592 1 1 4 DHA O O 1.338 -3.303 2.024 1.00 . A A . 3 DHA O 1 1
19 3593 1 1 5 ALA C C 3.972 -1.491 -0.482 1.00 . A A . 4 ALA C 1 1
19 3594 1 1 5 ALA CA C 3.590 -2.387 0.686 1.00 . A A . 4 ALA CA 1 1
19 3595 1 1 5 ALA CB C 4.823 -2.997 1.330 1.00 . A A . 4 ALA CB 1 1
19 3596 1 1 5 ALA H H 2.896 -3.921 -0.591 1.00 . A A . 4 ALA H 1 1
19 3597 1 1 5 ALA HA H 3.076 -1.794 1.429 1.00 . A A . 4 ALA HA 1 1
19 3598 1 1 5 ALA HB1 H 5.455 -2.209 1.715 1.00 . A A . 4 ALA HB1 1 1
19 3599 1 1 5 ALA HB2 H 5.367 -3.570 0.593 1.00 . A A . 4 ALA HB2 1 1
19 3600 1 1 5 ALA HB3 H 4.519 -3.645 2.140 1.00 . A A . 4 ALA HB3 1 1
19 3601 1 1 5 ALA N N 2.686 -3.434 0.233 1.00 . A A . 4 ALA N 1 1
19 3602 1 1 5 ALA O O 4.596 -1.951 -1.437 1.00 . A A . 4 ALA O 1 1
19 3603 1 1 6 SER C C 2.670 0.352 -2.588 1.00 . A A . 5 SER C 1 1
19 3604 1 1 6 SER CA C 3.684 0.706 -1.601 1.00 . A A . 5 SER CA 1 1
19 3605 1 1 6 SER CB C 5.123 0.722 -2.194 1.00 . A A . 5 SER CB 1 1
19 3606 1 1 6 SER H H 3.209 0.118 0.448 1.00 . A A . 5 SER H 1 1
19 3607 1 1 6 SER HB2 H 5.348 -0.231 -2.644 1.00 . A A . 5 SER HB2 1 1
19 3608 1 1 6 SER HB3 H 5.195 1.497 -2.944 1.00 . A A . 5 SER HB3 1 1
19 3609 1 1 6 SER N N 3.583 -0.214 -0.403 1.00 . A A . 5 SER N 1 1
19 3610 1 1 7 . C C -0.607 0.654 -3.976 1.00 . A A . 6 BB9 C 1 1
19 3611 1 1 7 . CA C 0.764 0.287 -3.685 1.00 . A A . 6 BB9 CA 1 1
19 3612 1 1 7 . CB C 1.489 -0.672 -4.454 1.00 . A A . 6 BB9 CB 1 1
19 3613 1 1 7 . HB H 1.112 -1.214 -5.308 1.00 . A A . 6 BB9 HB 1 1
19 3614 1 1 7 . N N 1.466 0.822 -2.664 1.00 . A A . 6 BB9 N 1 1
19 3615 1 1 7 . O O -1.265 0.219 -4.922 1.00 . A A . 6 BB9 O 1 1
19 3616 1 1 7 . SG S 3.036 -0.817 -3.801 1.00 . A A . 6 BB9 SG 1 1
19 3617 1 1 8 THR C C -2.497 3.522 -2.922 1.00 . A A . 7 THR C 1 1
19 3618 1 1 8 THR CA C -2.466 2.020 -3.177 1.00 . A A . 7 THR CA 1 1
19 3619 1 1 8 THR CB C -3.405 1.313 -2.175 1.00 . A A . 7 THR CB 1 1
19 3620 1 1 8 THR CG2 C -2.935 1.519 -0.740 1.00 . A A . 7 THR CG2 1 1
19 3621 1 1 8 THR H H -0.535 1.803 -2.342 1.00 . A A . 7 THR H 1 1
19 3622 1 1 8 THR HA H -2.829 1.825 -4.177 1.00 . A A . 7 THR HA 1 1
19 3623 1 1 8 THR HB H -3.402 0.256 -2.391 1.00 . A A . 7 THR HB 1 1
19 3624 1 1 8 THR HG1 H -5.367 1.104 -2.151 1.00 . A A . 7 THR HG1 1 1
19 3625 1 1 8 THR HG21 H -1.883 1.289 -0.669 1.00 . A A . 7 THR HG21 1 1
19 3626 1 1 8 THR HG22 H -3.490 0.864 -0.084 1.00 . A A . 7 THR HG22 1 1
19 3627 1 1 8 THR HG23 H -3.102 2.545 -0.448 1.00 . A A . 7 THR HG23 1 1
19 3628 1 1 8 THR N N -1.103 1.508 -3.084 1.00 . A A . 7 THR N 1 1
19 3629 1 1 8 THR O O -1.505 4.108 -2.486 1.00 . A A . 7 THR O 1 1
19 3630 1 1 8 THR OG1 O -4.740 1.813 -2.319 1.00 . A A . 7 THR OG1 1 1
19 3631 1 1 9 DBU C C -4.815 5.936 -1.925 1.00 . A A . 8 DBU C 1 1
19 3632 1 1 9 DBU CA C -3.882 5.578 -3.021 1.00 . A A . 8 DBU CA 1 1
19 3633 1 1 9 DBU CB C -3.330 6.526 -3.773 1.00 . A A . 8 DBU CB 1 1
19 3634 1 1 9 DBU CG C -2.358 6.223 -4.925 1.00 . A A . 8 DBU CG 1 1
19 3635 1 1 9 DBU HG1 H -2.854 5.606 -5.661 1.00 . A A . 8 DBU HG1 1 1
19 3636 1 1 9 DBU HG2 H -1.495 5.701 -4.540 1.00 . A A . 8 DBU HG2 1 1
19 3637 1 1 9 DBU HG3 H -2.044 7.149 -5.383 1.00 . A A . 8 DBU HG3 1 1
19 3638 1 1 9 DBU N N -3.641 4.142 -3.192 1.00 . A A . 8 DBU N 1 1
19 3639 1 1 10 . C C -6.194 5.012 1.234 1.00 . A A . 9 DCY C 1 1
19 3640 1 1 10 . CA C -6.234 5.672 -0.131 1.00 . A A . 9 DCY CA 1 1
19 3641 1 1 10 . CB C -5.854 7.145 -0.017 1.00 . A A . 9 DCY CB 1 1
19 3642 1 1 10 . HA H -7.243 5.615 -0.506 1.00 . A A . 9 DCY HA 1 1
19 3643 1 1 10 . HB2 H -6.720 7.735 0.266 1.00 . A A . 9 DCY HB2 1 1
19 3644 1 1 10 . HB3 H -5.052 7.279 0.687 1.00 . A A . 9 DCY HB3 1 1
19 3645 1 1 10 . N N -5.338 5.049 -1.119 1.00 . A A . 9 DCY N 1 1
19 3646 1 1 10 . O O -6.256 5.732 2.233 1.00 . A A . 9 DCY O 1 1
19 3647 1 1 10 . SG S -5.280 7.583 -1.661 1.00 . A A . 9 DCY SG 1 1
19 3648 1 1 11 . C C -4.911 3.071 3.363 1.00 . A A . 10 TS9 C 1 1
19 3649 1 1 11 . CA C -6.216 2.978 2.570 1.00 . A A . 10 TS9 CA 1 1
19 3650 1 1 11 . CB C -6.643 1.486 2.346 1.00 . A A . 10 TS9 CB 1 1
19 3651 1 1 11 . CD1 C -8.588 0.147 1.214 1.00 . A A . 10 TS9 CD1 1 1
19 3652 1 1 11 . CG1 C -7.903 1.494 1.408 1.00 . A A . 10 TS9 CG1 1 1
19 3653 1 1 11 . CG2 C -6.955 0.823 3.653 1.00 . A A . 10 TS9 CG2 1 1
19 3654 1 1 11 . H H -5.935 3.176 0.477 1.00 . A A . 10 TS9 H 1 1
19 3655 1 1 11 . HA H -6.995 3.474 3.132 1.00 . A A . 10 TS9 HA 1 1
19 3656 1 1 11 . HD11 H -7.843 -0.619 1.067 1.00 . A A . 10 TS9 HD11 1 1
19 3657 1 1 11 . HD12 H -9.233 0.195 0.349 1.00 . A A . 10 TS9 HD12 1 1
19 3658 1 1 11 . HD13 H -9.176 -0.086 2.090 1.00 . A A . 10 TS9 HD13 1 1
19 3659 1 1 11 . HD2 H -9.058 2.108 2.885 1.00 . A A . 10 TS9 HD2 1 1
19 3660 1 1 11 . HG1 H -7.621 1.869 0.437 1.00 . A A . 10 TS9 HG1 1 1
19 3661 1 1 11 . HG21 H -7.802 1.312 4.111 1.00 . A A . 10 TS9 HG21 1 1
19 3662 1 1 11 . HG22 H -6.100 0.894 4.309 1.00 . A A . 10 TS9 HG22 1 1
19 3663 1 1 11 . HG23 H -7.189 -0.217 3.485 1.00 . A A . 10 TS9 HG23 1 1
19 3664 1 1 11 . HG3 H -5.067 0.326 2.356 1.00 . A A . 10 TS9 HG3 1 1
19 3665 1 1 11 . N N -6.094 3.687 1.298 1.00 . A A . 10 TS9 N 1 1
19 3666 1 1 11 . OD2 O -8.834 2.407 2.001 1.00 . A A . 10 TS9 OD2 1 1
19 3667 1 1 11 . OG3 O -5.590 0.795 1.701 1.00 . A A . 10 TS9 OG3 1 1
19 3668 1 1 12 . C C -1.435 2.356 3.818 1.00 . A A . 11 BB9 C 1 1
19 3669 1 1 12 . CA C -2.809 2.808 3.933 1.00 . A A . 11 BB9 CA 1 1
19 3670 1 1 12 . CB C -3.252 3.573 5.055 1.00 . A A . 11 BB9 CB 1 1
19 3671 1 1 12 . HB H -2.639 3.877 5.890 1.00 . A A . 11 BB9 HB 1 1
19 3672 1 1 12 . N N -3.773 2.553 3.015 1.00 . A A . 11 BB9 N 1 1
19 3673 1 1 12 . O O -0.560 2.599 4.650 1.00 . A A . 11 BB9 O 1 1
19 3674 1 1 12 . SG S -4.886 3.918 4.859 1.00 . A A . 11 BB9 SG 1 1
19 3675 1 1 13 THR C C 0.750 1.876 1.243 1.00 . A A . 12 THR C 1 1
19 3676 1 1 13 THR CA C 0.145 1.141 2.425 1.00 . A A . 12 THR CA 1 1
19 3677 1 1 13 THR CB C 0.168 -0.378 2.173 1.00 . A A . 12 THR CB 1 1
19 3678 1 1 13 THR CG2 C -0.023 -1.141 3.464 1.00 . A A . 12 THR CG2 1 1
19 3679 1 1 13 THR H H -1.933 1.442 2.103 1.00 . A A . 12 THR H 1 1
19 3680 1 1 13 THR HA H 0.757 1.330 3.294 1.00 . A A . 12 THR HA 1 1
19 3681 1 1 13 THR HB H 1.125 -0.653 1.751 1.00 . A A . 12 THR HB 1 1
19 3682 1 1 13 THR HG21 H -0.717 -0.612 4.098 1.00 . A A . 12 THR HG21 1 1
19 3683 1 1 13 THR HG22 H 0.931 -1.229 3.963 1.00 . A A . 12 THR HG22 1 1
19 3684 1 1 13 THR HG23 H -0.408 -2.125 3.245 1.00 . A A . 12 THR HG23 1 1
19 3685 1 1 13 THR N N -1.198 1.639 2.720 1.00 . A A . 12 THR N 1 1
19 3686 1 1 13 THR OG1 O -0.927 -0.783 1.256 1.00 . A A . 12 THR OG1 1 1
19 3687 1 1 14 . C C 3.475 2.161 -1.045 1.00 . A A . 13 BB9 C 1 1
19 3688 1 1 14 . CA C 2.185 2.380 -0.317 1.00 . A A . 13 BB9 CA 1 1
19 3689 1 1 14 . CB C 1.199 3.379 -0.594 1.00 . A A . 13 BB9 CB 1 1
19 3690 1 1 14 . HB H 1.253 4.120 -1.378 1.00 . A A . 13 BB9 HB 1 1
19 3691 1 1 14 . N N 1.882 1.575 0.713 1.00 . A A . 13 BB9 N 1 1
19 3692 1 1 14 . SG S -0.062 3.201 0.510 1.00 . A A . 13 BB9 SG 1 1
19 3693 1 1 15 . C C 6.624 2.433 0.916 1.00 . A A . 14 MH6 C 1 1
19 3694 1 1 15 . CA C 5.668 1.995 -0.123 1.00 . A A . 14 MH6 CA 1 1
19 3695 1 1 15 . CB C 6.149 1.003 -1.099 1.00 . A A . 14 MH6 CB 1 1
19 3696 1 1 15 . HB2 H 6.364 0.080 -0.585 1.00 . A A . 14 MH6 HB2 1 1
19 3697 1 1 15 . HB3 H 7.054 1.367 -1.565 1.00 . A A . 14 MH6 HB3 1 1
19 3698 1 1 15 . N N 4.501 2.531 -0.059 1.00 . A A . 14 MH6 N 1 1
19 3699 1 1 16 . C C 9.881 2.283 2.356 1.00 . A A . 15 BB9 C 1 1
19 3700 1 1 16 . CA C 8.498 2.573 2.035 1.00 . A A . 15 BB9 CA 1 1
19 3701 1 1 16 . CB C 7.708 3.485 2.805 1.00 . A A . 15 BB9 CB 1 1
19 3702 1 1 16 . HB H 8.043 4.033 3.674 1.00 . A A . 15 BB9 HB 1 1
19 3703 1 1 16 . N N 7.843 2.014 0.992 1.00 . A A . 15 BB9 N 1 1
19 3704 1 1 16 . O O 10.489 2.776 3.304 1.00 . A A . 15 BB9 O 1 1
19 3705 1 1 16 . SG S 6.166 3.561 2.130 1.00 . A A . 15 BB9 SG 1 1
19 3706 1 1 17 DHA C C 12.170 0.117 0.377 1.00 . A A . 16 DHA C 1 1
19 3707 1 1 17 DHA CA C 11.819 0.913 1.543 1.00 . A A . 16 DHA CA 1 1
19 3708 1 1 17 DHA CB C 12.694 1.125 2.516 1.00 . A A . 16 DHA CB 1 1
19 3709 1 1 17 DHA H H 9.868 1.114 0.760 1.00 . A A . 16 DHA H 1 1
19 3710 1 1 17 DHA HB1 H 12.419 1.719 3.374 1.00 . A A . 16 DHA HB1 1 1
19 3711 1 1 17 DHA HB2 H 13.685 0.705 2.450 1.00 . A A . 16 DHA HB2 1 1
19 3712 1 1 17 DHA N N 10.436 1.424 1.496 1.00 . A A . 16 DHA N 1 1
19 3713 1 1 17 DHA O O 11.298 -0.033 -0.478 1.00 . A A . 16 DHA O 1 1
19 3714 1 1 18 DHA C C 15.327 -1.537 -0.696 1.00 . A A . 17 DHA C 1 1
19 3715 1 1 18 DHA CA C 13.908 -1.245 -0.817 1.00 . A A . 17 DHA CA 1 1
19 3716 1 1 18 DHA CB C 13.195 -1.716 -1.830 1.00 . A A . 17 DHA CB 1 1
19 3717 1 1 18 DHA H H 14.024 -0.183 1.000 1.00 . A A . 17 DHA H 1 1
19 3718 1 1 18 DHA HB1 H 12.144 -1.490 -1.906 1.00 . A A . 17 DHA HB1 1 1
19 3719 1 1 18 DHA HB2 H 13.668 -2.329 -2.583 1.00 . A A . 17 DHA HB2 1 1
19 3720 1 1 18 DHA N N 13.399 -0.398 0.278 1.00 . A A . 17 DHA N 1 1
19 3721 1 1 18 DHA O O 15.924 -1.064 0.271 1.00 . A A . 17 DHA O 1 1
19 3722 1 1 19 NH2 HN1 H 16.881 -2.486 -1.525 1.00 . A A . 18 NH2 HN1 1 1
19 3723 1 1 19 NH2 HN2 H 15.401 -2.644 -2.362 1.00 . A A . 18 NH2 HN2 1 1
19 3724 1 1 19 NH2 N N 15.925 -2.292 -1.612 1.00 . A A . 18 NH2 N 1 1
20 3725 1 1 1 QUA C10 C -3.894 -2.534 -2.201 1.00 . A A . 0 QUA C10 1 1
20 3726 1 1 1 QUA C11 C -0.574 -1.170 0.058 1.00 . A A . 0 QUA C11 1 1
20 3727 1 1 1 QUA C13 C -2.413 -2.866 -4.256 1.00 . A A . 0 QUA C13 1 1
20 3728 1 1 1 QUA C14 C -2.333 -4.382 -4.370 1.00 . A A . 0 QUA C14 1 1
20 3729 1 1 1 QUA C2 C -1.764 -1.650 -0.714 1.00 . A A . 0 QUA C2 1 1
20 3730 1 1 1 QUA C3 C -1.550 -2.012 -2.037 1.00 . A A . 0 QUA C3 1 1
20 3731 1 1 1 QUA C4 C -2.627 -2.461 -2.798 1.00 . A A . 0 QUA C4 1 1
20 3732 1 1 1 QUA C5 C -5.086 -2.992 -2.929 1.00 . A A . 0 QUA C5 1 1
20 3733 1 1 1 QUA C6 C -6.173 -3.345 -2.314 1.00 . A A . 0 QUA C6 1 1
20 3734 1 1 1 QUA C7 C -6.289 -3.315 -0.785 1.00 . A A . 0 QUA C7 1 1
20 3735 1 1 1 QUA C8 C -5.370 -2.221 -0.173 1.00 . A A . 0 QUA C8 1 1
20 3736 1 1 1 QUA C9 C -4.015 -2.155 -0.872 1.00 . A A . 0 QUA C9 1 1
20 3737 1 1 1 QUA H13 H -3.244 -2.524 -4.852 1.00 . A A . 0 QUA H13 1 1
20 3738 1 1 1 QUA H141 H -3.265 -4.818 -4.040 1.00 . A A . 0 QUA H141 1 1
20 3739 1 1 1 QUA H142 H -1.526 -4.748 -3.752 1.00 . A A . 0 QUA H142 1 1
20 3740 1 1 1 QUA H143 H -2.152 -4.657 -5.398 1.00 . A A . 0 QUA H143 1 1
20 3741 1 1 1 QUA H15 H -0.952 -2.759 -5.578 1.00 . A A . 0 QUA H15 1 1
20 3742 1 1 1 QUA H16 H -5.976 -0.623 -1.156 1.00 . A A . 0 QUA H16 1 1
20 3743 1 1 1 QUA HC3 H -0.563 -1.943 -2.470 1.00 . A A . 0 QUA HC3 1 1
20 3744 1 1 1 QUA HC5 H -5.061 -3.031 -4.007 1.00 . A A . 0 QUA HC5 1 1
20 3745 1 1 1 QUA HC6 H -7.021 -3.671 -2.897 1.00 . A A . 0 QUA HC6 1 1
20 3746 1 1 1 QUA HC71 H -7.309 -3.110 -0.506 1.00 . A A . 0 QUA HC71 1 1
20 3747 1 1 1 QUA HC8 H -5.220 -2.457 0.871 1.00 . A A . 0 QUA HC8 1 1
20 3748 1 1 1 QUA N1 N -2.981 -1.712 -0.105 1.00 . A A . 0 QUA N1 1 1
20 3749 1 1 1 QUA O12 O 0.562 -1.136 -0.416 1.00 . A A . 0 QUA O12 1 1
20 3750 1 1 1 QUA O15 O -1.208 -2.292 -4.779 1.00 . A A . 0 QUA O15 1 1
20 3751 1 1 1 QUA O16 O -6.031 -0.954 -0.257 1.00 . A A . 0 QUA O16 1 1
20 3752 1 1 2 ILE C C -5.054 -5.172 1.962 1.00 . A A . 1 ILE C 1 1
20 3753 1 1 2 ILE CA C -6.291 -4.924 1.119 1.00 . A A . 1 ILE CA 1 1
20 3754 1 1 2 ILE CB C -7.257 -6.120 1.262 1.00 . A A . 1 ILE CB 1 1
20 3755 1 1 2 ILE CD1 C -7.547 -8.596 0.703 1.00 . A A . 1 ILE CD1 1 1
20 3756 1 1 2 ILE CG1 C -6.715 -7.345 0.513 1.00 . A A . 1 ILE CG1 1 1
20 3757 1 1 2 ILE CG2 C -8.639 -5.740 0.748 1.00 . A A . 1 ILE CG2 1 1
20 3758 1 1 2 ILE H H -4.969 -4.826 -0.427 1.00 . A A . 1 ILE H 1 1
20 3759 1 1 2 ILE HA H -6.782 -4.046 1.495 1.00 . A A . 1 ILE HA 1 1
20 3760 1 1 2 ILE HB H -7.346 -6.360 2.312 1.00 . A A . 1 ILE HB 1 1
20 3761 1 1 2 ILE HD11 H -7.020 -9.444 0.291 1.00 . A A . 1 ILE HD11 1 1
20 3762 1 1 2 ILE HD12 H -8.493 -8.480 0.195 1.00 . A A . 1 ILE HD12 1 1
20 3763 1 1 2 ILE HD13 H -7.721 -8.756 1.756 1.00 . A A . 1 ILE HD13 1 1
20 3764 1 1 2 ILE HG12 H -6.685 -7.126 -0.544 1.00 . A A . 1 ILE HG12 1 1
20 3765 1 1 2 ILE HG13 H -5.713 -7.556 0.858 1.00 . A A . 1 ILE HG13 1 1
20 3766 1 1 2 ILE HG21 H -8.602 -5.612 -0.324 1.00 . A A . 1 ILE HG21 1 1
20 3767 1 1 2 ILE HG22 H -8.952 -4.815 1.209 1.00 . A A . 1 ILE HG22 1 1
20 3768 1 1 2 ILE HG23 H -9.344 -6.520 0.994 1.00 . A A . 1 ILE HG23 1 1
20 3769 1 1 2 ILE N N -5.931 -4.684 -0.309 1.00 . A A . 1 ILE N 1 1
20 3770 1 1 2 ILE O O -5.113 -5.153 3.191 1.00 . A A . 1 ILE O 1 1
20 3771 1 1 3 ALA C C -1.533 -5.777 0.968 1.00 . A A . 2 ALA C 1 1
20 3772 1 1 3 ALA CA C -2.686 -5.729 1.962 1.00 . A A . 2 ALA CA 1 1
20 3773 1 1 3 ALA CB C -2.834 -7.058 2.684 1.00 . A A . 2 ALA CB 1 1
20 3774 1 1 3 ALA H H -3.941 -5.333 0.311 1.00 . A A . 2 ALA H 1 1
20 3775 1 1 3 ALA HA H -2.487 -4.964 2.698 1.00 . A A . 2 ALA HA 1 1
20 3776 1 1 3 ALA HB1 H -2.945 -7.848 1.957 1.00 . A A . 2 ALA HB1 1 1
20 3777 1 1 3 ALA HB2 H -3.711 -7.024 3.313 1.00 . A A . 2 ALA HB2 1 1
20 3778 1 1 3 ALA HB3 H -1.959 -7.240 3.289 1.00 . A A . 2 ALA HB3 1 1
20 3779 1 1 3 ALA N N -3.932 -5.395 1.288 1.00 . A A . 2 ALA N 1 1
20 3780 1 1 3 ALA O O -1.541 -6.581 0.036 1.00 . A A . 2 ALA O 1 1
20 3781 1 1 4 DHA C C 1.573 -3.750 0.876 1.00 . A A . 3 DHA C 1 1
20 3782 1 1 4 DHA CA C 0.593 -4.641 0.288 1.00 . A A . 3 DHA CA 1 1
20 3783 1 1 4 DHA CB C 0.749 -5.114 -0.941 1.00 . A A . 3 DHA CB 1 1
20 3784 1 1 4 DHA H H -0.563 -4.426 2.035 1.00 . A A . 3 DHA H 1 1
20 3785 1 1 4 DHA HB1 H 0.005 -5.763 -1.373 1.00 . A A . 3 DHA HB1 1 1
20 3786 1 1 4 DHA HB2 H 1.619 -4.838 -1.517 1.00 . A A . 3 DHA HB2 1 1
20 3787 1 1 4 DHA N N -0.540 -4.914 1.186 1.00 . A A . 3 DHA N 1 1
20 3788 1 1 4 DHA O O 1.356 -3.343 2.016 1.00 . A A . 3 DHA O 1 1
20 3789 1 1 5 ALA C C 3.964 -1.478 -0.512 1.00 . A A . 4 ALA C 1 1
20 3790 1 1 5 ALA CA C 3.577 -2.391 0.640 1.00 . A A . 4 ALA CA 1 1
20 3791 1 1 5 ALA CB C 4.807 -3.045 1.249 1.00 . A A . 4 ALA CB 1 1
20 3792 1 1 5 ALA H H 2.815 -3.850 -0.682 1.00 . A A . 4 ALA H 1 1
20 3793 1 1 5 ALA HA H 3.087 -1.806 1.405 1.00 . A A . 4 ALA HA 1 1
20 3794 1 1 5 ALA HB1 H 4.501 -3.707 2.047 1.00 . A A . 4 ALA HB1 1 1
20 3795 1 1 5 ALA HB2 H 5.463 -2.284 1.644 1.00 . A A . 4 ALA HB2 1 1
20 3796 1 1 5 ALA HB3 H 5.327 -3.612 0.491 1.00 . A A . 4 ALA HB3 1 1
20 3797 1 1 5 ALA N N 2.645 -3.406 0.174 1.00 . A A . 4 ALA N 1 1
20 3798 1 1 5 ALA O O 4.587 -1.924 -1.475 1.00 . A A . 4 ALA O 1 1
20 3799 1 1 6 SER C C 2.673 0.402 -2.591 1.00 . A A . 5 SER C 1 1
20 3800 1 1 6 SER CA C 3.685 0.738 -1.598 1.00 . A A . 5 SER CA 1 1
20 3801 1 1 6 SER CB C 5.124 0.758 -2.191 1.00 . A A . 5 SER CB 1 1
20 3802 1 1 6 SER H H 3.206 0.119 0.442 1.00 . A A . 5 SER H 1 1
20 3803 1 1 6 SER HB2 H 5.343 -0.188 -2.660 1.00 . A A . 5 SER HB2 1 1
20 3804 1 1 6 SER HB3 H 5.198 1.547 -2.927 1.00 . A A . 5 SER HB3 1 1
20 3805 1 1 6 SER N N 3.579 -0.201 -0.413 1.00 . A A . 5 SER N 1 1
20 3806 1 1 7 . C C -0.594 0.725 -3.998 1.00 . A A . 6 BB9 C 1 1
20 3807 1 1 7 . CA C 0.775 0.356 -3.699 1.00 . A A . 6 BB9 CA 1 1
20 3808 1 1 7 . CB C 1.500 -0.597 -4.473 1.00 . A A . 6 BB9 CB 1 1
20 3809 1 1 7 . HB H 1.124 -1.129 -5.335 1.00 . A A . 6 BB9 HB 1 1
20 3810 1 1 7 . N N 1.471 0.878 -2.668 1.00 . A A . 6 BB9 N 1 1
20 3811 1 1 7 . O O -1.242 0.295 -4.953 1.00 . A A . 6 BB9 O 1 1
20 3812 1 1 7 . SG S 3.041 -0.755 -3.814 1.00 . A A . 6 BB9 SG 1 1
20 3813 1 1 8 THR C C -2.546 3.562 -2.993 1.00 . A A . 7 THR C 1 1
20 3814 1 1 8 THR CA C -2.475 2.053 -3.196 1.00 . A A . 7 THR CA 1 1
20 3815 1 1 8 THR CB C -3.380 1.358 -2.158 1.00 . A A . 7 THR CB 1 1
20 3816 1 1 8 THR CG2 C -2.863 1.577 -0.743 1.00 . A A . 7 THR CG2 1 1
20 3817 1 1 8 THR H H -0.532 1.892 -2.375 1.00 . A A . 7 THR H 1 1
20 3818 1 1 8 THR HA H -2.848 1.815 -4.182 1.00 . A A . 7 THR HA 1 1
20 3819 1 1 8 THR HB H -3.385 0.297 -2.362 1.00 . A A . 7 THR HB 1 1
20 3820 1 1 8 THR HG1 H -5.287 1.384 -1.650 1.00 . A A . 7 THR HG1 1 1
20 3821 1 1 8 THR HG21 H -3.002 2.612 -0.463 1.00 . A A . 7 THR HG21 1 1
20 3822 1 1 8 THR HG22 H -1.811 1.333 -0.702 1.00 . A A . 7 THR HG22 1 1
20 3823 1 1 8 THR HG23 H -3.406 0.943 -0.058 1.00 . A A . 7 THR HG23 1 1
20 3824 1 1 8 THR N N -1.099 1.576 -3.109 1.00 . A A . 7 THR N 1 1
20 3825 1 1 8 THR O O -1.559 4.196 -2.613 1.00 . A A . 7 THR O 1 1
20 3826 1 1 8 THR OG1 O -4.720 1.857 -2.263 1.00 . A A . 7 THR OG1 1 1
20 3827 1 1 9 DBU C C -4.909 5.939 -2.010 1.00 . A A . 8 DBU C 1 1
20 3828 1 1 9 DBU CA C -4.006 5.566 -3.126 1.00 . A A . 8 DBU CA 1 1
20 3829 1 1 9 DBU CB C -3.518 6.499 -3.938 1.00 . A A . 8 DBU CB 1 1
20 3830 1 1 9 DBU CG C -2.582 6.181 -5.114 1.00 . A A . 8 DBU CG 1 1
20 3831 1 1 9 DBU HG1 H -2.354 7.090 -5.650 1.00 . A A . 8 DBU HG1 1 1
20 3832 1 1 9 DBU HG2 H -3.065 5.483 -5.781 1.00 . A A . 8 DBU HG2 1 1
20 3833 1 1 9 DBU HG3 H -1.667 5.745 -4.739 1.00 . A A . 8 DBU HG3 1 1
20 3834 1 1 9 DBU N N -3.718 4.134 -3.246 1.00 . A A . 8 DBU N 1 1
20 3835 1 1 10 . C C -6.216 5.061 1.199 1.00 . A A . 9 DCY C 1 1
20 3836 1 1 10 . CA C -6.274 5.704 -0.173 1.00 . A A . 9 DCY CA 1 1
20 3837 1 1 10 . CB C -5.883 7.177 -0.088 1.00 . A A . 9 DCY CB 1 1
20 3838 1 1 10 . HA H -7.291 5.651 -0.528 1.00 . A A . 9 DCY HA 1 1
20 3839 1 1 10 . HB2 H -6.734 7.773 0.222 1.00 . A A . 9 DCY HB2 1 1
20 3840 1 1 10 . HB3 H -5.052 7.315 0.581 1.00 . A A . 9 DCY HB3 1 1
20 3841 1 1 10 . N N -5.402 5.065 -1.171 1.00 . A A . 9 DCY N 1 1
20 3842 1 1 10 . O O -6.307 5.789 2.189 1.00 . A A . 9 DCY O 1 1
20 3843 1 1 10 . SG S -5.376 7.589 -1.761 1.00 . A A . 9 DCY SG 1 1
20 3844 1 1 11 . C C -4.919 3.100 3.360 1.00 . A A . 10 TS9 C 1 1
20 3845 1 1 11 . CA C -6.220 3.038 2.553 1.00 . A A . 10 TS9 CA 1 1
20 3846 1 1 11 . CB C -6.690 1.558 2.329 1.00 . A A . 10 TS9 CB 1 1
20 3847 1 1 11 . CD1 C -8.679 0.274 1.207 1.00 . A A . 10 TS9 CD1 1 1
20 3848 1 1 11 . CG1 C -7.984 1.611 1.440 1.00 . A A . 10 TS9 CG1 1 1
20 3849 1 1 11 . CG2 C -6.971 0.886 3.638 1.00 . A A . 10 TS9 CG2 1 1
20 3850 1 1 11 . H H -5.860 3.227 0.470 1.00 . A A . 10 TS9 H 1 1
20 3851 1 1 11 . HA H -6.990 3.556 3.107 1.00 . A A . 10 TS9 HA 1 1
20 3852 1 1 11 . HD11 H -9.426 0.386 0.435 1.00 . A A . 10 TS9 HD11 1 1
20 3853 1 1 11 . HD12 H -9.154 -0.049 2.121 1.00 . A A . 10 TS9 HD12 1 1
20 3854 1 1 11 . HD13 H -7.953 -0.461 0.900 1.00 . A A . 10 TS9 HD13 1 1
20 3855 1 1 11 . HD2 H -9.673 2.626 1.565 1.00 . A A . 10 TS9 HD2 1 1
20 3856 1 1 11 . HG1 H -7.738 2.032 0.477 1.00 . A A . 10 TS9 HG1 1 1
20 3857 1 1 11 . HG21 H -7.749 1.424 4.160 1.00 . A A . 10 TS9 HG21 1 1
20 3858 1 1 11 . HG22 H -6.075 0.877 4.240 1.00 . A A . 10 TS9 HG22 1 1
20 3859 1 1 11 . HG23 H -7.293 -0.129 3.461 1.00 . A A . 10 TS9 HG23 1 1
20 3860 1 1 11 . HG3 H -4.915 0.742 2.209 1.00 . A A . 10 TS9 HG3 1 1
20 3861 1 1 11 . N N -6.071 3.739 1.280 1.00 . A A . 10 TS9 N 1 1
20 3862 1 1 11 . OD2 O -8.893 2.496 2.109 1.00 . A A . 10 TS9 OD2 1 1
20 3863 1 1 11 . OG3 O -5.678 0.852 1.636 1.00 . A A . 10 TS9 OG3 1 1
20 3864 1 1 12 . C C -1.450 2.349 3.843 1.00 . A A . 11 BB9 C 1 1
20 3865 1 1 12 . CA C -2.824 2.807 3.948 1.00 . A A . 11 BB9 CA 1 1
20 3866 1 1 12 . CB C -3.275 3.554 5.080 1.00 . A A . 11 BB9 CB 1 1
20 3867 1 1 12 . HB H -2.669 3.837 5.927 1.00 . A A . 11 BB9 HB 1 1
20 3868 1 1 12 . N N -3.781 2.579 3.013 1.00 . A A . 11 BB9 N 1 1
20 3869 1 1 12 . O O -0.586 2.573 4.691 1.00 . A A . 11 BB9 O 1 1
20 3870 1 1 12 . SG S -4.902 3.917 4.873 1.00 . A A . 11 BB9 SG 1 1
20 3871 1 1 13 THR C C 0.755 1.893 1.268 1.00 . A A . 12 THR C 1 1
20 3872 1 1 13 THR CA C 0.150 1.159 2.450 1.00 . A A . 12 THR CA 1 1
20 3873 1 1 13 THR CB C 0.187 -0.361 2.201 1.00 . A A . 12 THR CB 1 1
20 3874 1 1 13 THR CG2 C 0.006 -1.129 3.490 1.00 . A A . 12 THR CG2 1 1
20 3875 1 1 13 THR H H -1.926 1.462 2.108 1.00 . A A . 12 THR H 1 1
20 3876 1 1 13 THR HA H 0.757 1.355 3.320 1.00 . A A . 12 THR HA 1 1
20 3877 1 1 13 THR HB H 1.146 -0.628 1.776 1.00 . A A . 12 THR HB 1 1
20 3878 1 1 13 THR HG21 H -0.343 -2.125 3.268 1.00 . A A . 12 THR HG21 1 1
20 3879 1 1 13 THR HG22 H -0.713 -0.621 4.116 1.00 . A A . 12 THR HG22 1 1
20 3880 1 1 13 THR HG23 H 0.956 -1.187 3.999 1.00 . A A . 12 THR HG23 1 1
20 3881 1 1 13 THR N N -1.199 1.650 2.737 1.00 . A A . 12 THR N 1 1
20 3882 1 1 13 THR OG1 O -0.906 -0.777 1.287 1.00 . A A . 12 THR OG1 1 1
20 3883 1 1 14 . C C 3.483 2.185 -1.017 1.00 . A A . 13 BB9 C 1 1
20 3884 1 1 14 . CA C 2.192 2.399 -0.291 1.00 . A A . 13 BB9 CA 1 1
20 3885 1 1 14 . CB C 1.200 3.393 -0.573 1.00 . A A . 13 BB9 CB 1 1
20 3886 1 1 14 . HB H 1.252 4.132 -1.358 1.00 . A A . 13 BB9 HB 1 1
20 3887 1 1 14 . N N 1.890 1.595 0.742 1.00 . A A . 13 BB9 N 1 1
20 3888 1 1 14 . SG S -0.062 3.213 0.531 1.00 . A A . 13 BB9 SG 1 1
20 3889 1 1 15 . C C 6.641 2.387 0.953 1.00 . A A . 14 MH6 C 1 1
20 3890 1 1 15 . CA C 5.677 1.985 -0.095 1.00 . A A . 14 MH6 CA 1 1
20 3891 1 1 15 . CB C 6.151 1.013 -1.094 1.00 . A A . 14 MH6 CB 1 1
20 3892 1 1 15 . HB2 H 6.363 0.077 -0.600 1.00 . A A . 14 MH6 HB2 1 1
20 3893 1 1 15 . HB3 H 7.057 1.380 -1.553 1.00 . A A . 14 MH6 HB3 1 1
20 3894 1 1 15 . N N 4.511 2.527 -0.019 1.00 . A A . 14 MH6 N 1 1
20 3895 1 1 16 . C C 9.907 2.154 2.353 1.00 . A A . 15 BB9 C 1 1
20 3896 1 1 16 . CA C 8.525 2.474 2.061 1.00 . A A . 15 BB9 CA 1 1
20 3897 1 1 16 . CB C 7.752 3.372 2.864 1.00 . A A . 15 BB9 CB 1 1
20 3898 1 1 16 . HB H 8.101 3.889 3.745 1.00 . A A . 15 BB9 HB 1 1
20 3899 1 1 16 . N N 7.855 1.954 1.008 1.00 . A A . 15 BB9 N 1 1
20 3900 1 1 16 . O O 10.539 2.609 3.306 1.00 . A A . 15 BB9 O 1 1
20 3901 1 1 16 . SG S 6.204 3.484 2.203 1.00 . A A . 15 BB9 SG 1 1
20 3902 1 1 17 DHA C C 12.063 -0.094 0.313 1.00 . A A . 16 DHA C 1 1
20 3903 1 1 17 DHA CA C 11.808 0.788 1.442 1.00 . A A . 16 DHA CA 1 1
20 3904 1 1 17 DHA CB C 12.758 1.066 2.325 1.00 . A A . 16 DHA CB 1 1
20 3905 1 1 17 DHA H H 9.824 0.995 0.755 1.00 . A A . 16 DHA H 1 1
20 3906 1 1 17 DHA HB1 H 12.552 1.724 3.154 1.00 . A A . 16 DHA HB1 1 1
20 3907 1 1 17 DHA HB2 H 13.741 0.634 2.213 1.00 . A A . 16 DHA HB2 1 1
20 3908 1 1 17 DHA N N 10.427 1.303 1.464 1.00 . A A . 16 DHA N 1 1
20 3909 1 1 17 DHA O O 11.126 -0.296 -0.458 1.00 . A A . 16 DHA O 1 1
20 3910 1 1 18 DHA C C 15.066 -2.011 -0.776 1.00 . A A . 17 DHA C 1 1
20 3911 1 1 18 DHA CA C 13.700 -1.536 -0.930 1.00 . A A . 17 DHA CA 1 1
20 3912 1 1 18 DHA CB C 12.959 -1.905 -1.967 1.00 . A A . 17 DHA CB 1 1
20 3913 1 1 18 DHA H H 13.940 -0.424 0.847 1.00 . A A . 17 DHA H 1 1
20 3914 1 1 18 DHA HB1 H 11.947 -1.545 -2.068 1.00 . A A . 17 DHA HB1 1 1
20 3915 1 1 18 DHA HB2 H 13.369 -2.569 -2.713 1.00 . A A . 17 DHA HB2 1 1
20 3916 1 1 18 DHA N N 13.274 -0.640 0.162 1.00 . A A . 17 DHA N 1 1
20 3917 1 1 18 DHA O O 15.691 -1.625 0.212 1.00 . A A . 17 DHA O 1 1
20 3918 1 1 19 NH2 HN1 H 16.507 -3.146 -1.572 1.00 . A A . 18 NH2 HN1 1 1
20 3919 1 1 19 NH2 HN2 H 15.044 -3.106 -2.451 1.00 . A A . 18 NH2 HN2 1 1
20 3920 1 1 19 NH2 N N 15.586 -2.829 -1.684 1.00 . A A . 18 NH2 N 1 1
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