Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
532121 | 2l2z RC | 17156 | cing | 4-filtered-FRED | STAR | entry | full | 175 |
data_FRED_restraints_with_modified_coordinates_PDB_code_2l2z
# This FRED archive file contains, for PDB entry <2l2z>:
#
# - 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_2l2z
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 2l2z
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 1663.88
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
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 HC8 . 0 . HC8 1 1
2 1 1 1 1 1 QUA H13 . 0 . H13 1 1
2 1 2 1 1 1 QUA HC5 . 0 . HC5 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 HC6 . 0 . HC6 1 1
6 1 2 1 1 1 QUA HC71 . 0 . HC71 1 1
7 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
7 1 2 1 1 1 QUA HC8 . 0 . HC8 1 1
8 1 1 1 1 1 QUA H13 . 0 . H13 1 1
8 1 2 1 1 1 QUA HC6 . 0 . HC6 1 1
9 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
9 1 2 1 1 1 QUA HC8 . 0 . HC8 1 1
10 1 1 1 1 1 QUA H13 . 0 . H13 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 3 ALA H . 2 . H 1 1
15 1 2 1 1 3 ALA HA . 2 . HA 1 1
16 1 1 1 1 3 ALA H . 2 . H 1 1
16 1 2 1 1 3 ALA MB . 2 . HB# 1 1
17 1 1 1 1 3 ALA HA . 2 . HA 1 1
17 1 2 1 1 3 ALA MB . 2 . HB# 1 1
18 1 1 1 1 4 DHA H . 3 . H 1 1
18 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
19 1 1 1 1 4 DHA H . 3 . H 1 1
19 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
20 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
20 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
21 1 1 1 1 5 ALA H . 4 . H 1 1
21 1 2 1 1 5 ALA HA . 4 . HA 1 1
22 1 1 1 1 5 ALA H . 4 . H 1 1
22 1 2 1 1 5 ALA MB . 4 . HB# 1 1
23 1 1 1 1 5 ALA HA . 4 . HA 1 1
23 1 2 1 1 5 ALA MB . 4 . HB# 1 1
24 1 1 1 1 6 SER H . 5 . H 1 1
24 1 2 1 1 6 SER QB . 5 . HB2 1 1
25 1 1 1 1 8 THR H . 7 . H 1 1
25 1 2 1 1 8 THR HA . 7 . HA 1 1
26 1 1 1 1 8 THR H . 7 . H 1 1
26 1 2 1 1 8 THR MG . 7 . HG2# 1 1
27 1 1 1 1 8 THR HA . 7 . HA 1 1
27 1 2 1 1 8 THR HB . 7 . HB 1 1
28 1 1 1 1 8 THR HA . 7 . HA 1 1
28 1 2 1 1 8 THR MG . 7 . HG2# 1 1
29 1 1 1 1 10 . HA . 9 . HA 1 1
29 1 2 1 1 10 . HB2 . 9 . HB2 1 1
30 1 1 1 1 10 . HA . 9 . HA 1 1
30 1 2 1 1 10 . HB3 . 9 . HB3 1 1
31 1 1 1 1 10 . HB2 . 9 . HB2 1 1
31 1 2 1 1 10 . HB3 . 9 . HB3 1 1
32 1 1 1 1 11 . H . 10 . H 1 1
32 1 2 1 1 11 . HA . 10 . HA 1 1
33 1 1 1 1 11 . H . 10 . H 1 1
33 1 2 1 1 11 . HG1 . 10 . HG1 1 1
34 1 1 1 1 11 . HA . 10 . HA 1 1
34 1 2 1 1 11 . HG1 . 10 . HG1 1 1
35 1 1 1 1 13 THR H . 12 . H 1 1
35 1 2 1 1 13 THR HA . 12 . HA 1 1
36 1 1 1 1 13 THR H . 12 . H 1 1
36 1 2 1 1 13 THR HB . 12 . HB 1 1
37 1 1 1 1 13 THR H . 12 . H 1 1
37 1 2 1 1 13 THR MG . 12 . HG2# 1 1
38 1 1 1 1 13 THR HA . 12 . HA 1 1
38 1 2 1 1 13 THR HB . 12 . HB 1 1
39 1 1 1 1 13 THR HA . 12 . HA 1 1
39 1 2 1 1 13 THR MG . 12 . HG2# 1 1
40 1 1 1 1 13 THR HB . 12 . HB 1 1
40 1 2 1 1 13 THR MG . 12 . HG2# 1 1
41 1 1 1 1 15 . HA . 14 . HA 1 1
41 1 2 1 1 15 . HB3 . 14 . HB3 1 1
42 1 1 1 1 17 DHA H . 16 . H 1 1
42 1 2 1 1 17 DHA HB1 . 16 . HB1 1 1
43 1 1 1 1 17 DHA H . 16 . H 1 1
43 1 2 1 1 17 DHA HB2 . 16 . HB2 1 1
44 1 1 1 1 17 DHA HB1 . 16 . HB1 1 1
44 1 2 1 1 17 DHA HB2 . 16 . HB2 1 1
45 1 1 1 1 18 DHA H . 17 . H 1 1
45 1 2 1 1 18 DHA HB1 . 17 . HB1 1 1
46 1 1 1 1 18 DHA HB1 . 17 . HB1 1 1
46 1 2 1 1 18 DHA HB2 . 17 . HB2 1 1
47 1 1 1 1 19 NH2 HN1 . 18 . HN1 1 1
47 1 2 1 1 19 NH2 HN2 . 18 . HN2 1 1
48 1 1 1 1 1 QUA HC5 . 0 . HC5 1 1
48 1 2 1 1 2 ILE HA . 1 . HA 1 1
49 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
49 1 2 1 1 2 ILE HA . 1 . HA 1 1
50 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
50 1 2 1 1 2 ILE HB . 1 . HB 1 1
51 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
51 1 2 1 1 2 ILE HG12 . 1 . HG12 1 1
52 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
52 1 2 1 1 2 ILE MG . 1 . HG2# 1 1
53 1 1 1 1 1 QUA HC71 . 0 . HC71 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 HB . 1 . HB 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 HG13 . 1 . HG13 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 HG12 . 1 . HG12 1 1
63 1 2 1 1 3 ALA H . 2 . H 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 2 ILE MG . 1 . HG2# 1 1
65 1 2 1 1 3 ALA H . 2 . H 1 1
66 1 1 1 1 3 ALA H . 2 . H 1 1
66 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
67 1 1 1 1 3 ALA HA . 2 . HA 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 H . 3 . H 1 1
69 1 1 1 1 3 ALA MB . 2 . HB# 1 1
69 1 2 1 1 4 DHA HB1 . 3 . HB1 1 1
70 1 1 1 1 3 ALA MB . 2 . HB# 1 1
70 1 2 1 1 4 DHA HB2 . 3 . HB2 1 1
71 1 1 1 1 4 DHA H . 3 . H 1 1
71 1 2 1 1 5 ALA H . 4 . H 1 1
72 1 1 1 1 4 DHA H . 3 . H 1 1
72 1 2 1 1 5 ALA HA . 4 . HA 1 1
73 1 1 1 1 4 DHA H . 3 . H 1 1
73 1 2 1 1 5 ALA MB . 4 . HB# 1 1
74 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
74 1 2 1 1 5 ALA H . 4 . H 1 1
75 1 1 1 1 4 DHA HB1 . 3 . HB1 1 1
75 1 2 1 1 5 ALA MB . 4 . HB# 1 1
76 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
76 1 2 1 1 5 ALA H . 4 . H 1 1
77 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
77 1 2 1 1 5 ALA HA . 4 . HA 1 1
78 1 1 1 1 4 DHA HB2 . 3 . HB2 1 1
78 1 2 1 1 5 ALA MB . 4 . HB# 1 1
79 1 1 1 1 5 ALA H . 4 . H 1 1
79 1 2 1 1 6 SER H . 5 . H 1 1
80 1 1 1 1 5 ALA HA . 4 . HA 1 1
80 1 2 1 1 6 SER H . 5 . H 1 1
81 1 1 1 1 5 ALA HA . 4 . HA 1 1
81 1 2 1 1 6 SER QB . 5 . HB2 1 1
82 1 1 1 1 5 ALA MB . 4 . HB# 1 1
82 1 2 1 1 6 SER H . 5 . H 1 1
83 1 1 1 1 5 ALA MB . 4 . HB# 1 1
83 1 2 1 1 6 SER QB . 5 . HB2 1 1
84 1 1 1 1 6 SER QB . 5 . HB2 1 1
84 1 2 1 1 7 . HB . 6 . HB 1 1
85 1 1 1 1 7 . HB . 6 . HB 1 1
85 1 2 1 1 8 THR H . 7 . H 1 1
86 1 1 1 1 7 . HB . 6 . HB 1 1
86 1 2 1 1 8 THR HA . 7 . HA 1 1
87 1 1 1 1 7 . HB . 6 . HB 1 1
87 1 2 1 1 8 THR HB . 7 . HB 1 1
88 1 1 1 1 10 . HA . 9 . HA 1 1
88 1 2 1 1 11 . H . 10 . H 1 1
89 1 1 1 1 10 . HA . 9 . HA 1 1
89 1 2 1 1 11 . HA . 10 . HA 1 1
90 1 1 1 1 10 . HA . 9 . HA 1 1
90 1 2 1 1 11 . HG1 . 10 . HG1 1 1
91 1 1 1 1 10 . HB2 . 9 . HB2 1 1
91 1 2 1 1 11 . H . 10 . H 1 1
92 1 1 1 1 10 . HB3 . 9 . HB3 1 1
92 1 2 1 1 11 . H . 10 . H 1 1
93 1 1 1 1 10 . HB3 . 9 . HB3 1 1
93 1 2 1 1 11 . HA . 10 . HA 1 1
94 1 1 1 1 11 . HA . 10 . HA 1 1
94 1 2 1 1 12 . HB . 11 . HB 1 1
95 1 1 1 1 12 . HB . 11 . HB 1 1
95 1 2 1 1 13 THR HA . 12 . HA 1 1
96 1 1 1 1 12 . HB . 11 . HB 1 1
96 1 2 1 1 13 THR MG . 12 . HG2# 1 1
97 1 1 1 1 15 . HB2 . 14 . HB2 1 1
97 1 2 1 1 16 . HB . 15 . HB 1 1
98 1 1 1 1 16 . HB . 15 . HB 1 1
98 1 2 1 1 17 DHA H . 16 . H 1 1
99 1 1 1 1 16 . HB . 15 . HB 1 1
99 1 2 1 1 17 DHA HB1 . 16 . HB1 1 1
100 1 1 1 1 17 DHA H . 16 . H 1 1
100 1 2 1 1 18 DHA H . 17 . H 1 1
101 1 1 1 1 17 DHA H . 16 . H 1 1
101 1 2 1 1 18 DHA HB1 . 17 . HB1 1 1
102 1 1 1 1 17 DHA HB1 . 16 . HB1 1 1
102 1 2 1 1 18 DHA H . 17 . H 1 1
103 1 1 1 1 17 DHA HB2 . 16 . HB2 1 1
103 1 2 1 1 18 DHA H . 17 . H 1 1
104 1 1 1 1 18 DHA HB1 . 17 . HB1 1 1
104 1 2 1 1 19 NH2 HN1 . 18 . HN1 1 1
105 1 1 1 1 18 DHA HB2 . 17 . HB2 1 1
105 1 2 1 1 19 NH2 HN1 . 18 . HN1 1 1
106 1 1 1 1 18 DHA HB2 . 17 . HB2 1 1
106 1 2 1 1 19 NH2 HN2 . 18 . HN2 1 1
107 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
107 1 2 1 1 13 THR MG . 12 . HG2# 1 1
108 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
108 1 2 1 1 13 THR H . 12 . H 1 1
109 1 1 1 1 6 SER H . 5 . H 1 1
109 1 2 1 1 15 . HB3 . 14 . HB3 1 1
110 1 1 1 1 6 SER QB . 5 . HB2 1 1
110 1 2 1 1 15 . HB3 . 14 . HB3 1 1
111 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
111 1 2 1 1 3 ALA MB . 2 . HB# 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 5 ALA H . 4 . H 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 HB . 7 . HB 1 1
121 1 1 1 1 1 QUA HC3 . 0 . HC3 1 1
121 1 2 1 1 8 THR MG . 7 . HG2# 1 1
122 1 1 1 1 1 QUA HC5 . 0 . HC5 1 1
122 1 2 1 1 3 ALA H . 2 . H 1 1
123 1 1 1 1 1 QUA HC6 . 0 . HC6 1 1
123 1 2 1 1 3 ALA H . 2 . H 1 1
124 1 1 1 1 1 QUA HC71 . 0 . HC71 1 1
124 1 2 1 1 3 ALA H . 2 . H 1 1
125 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
125 1 2 1 1 3 ALA H . 2 . H 1 1
126 1 1 1 1 1 QUA HC8 . 0 . HC8 1 1
126 1 2 1 1 11 . HG1 . 10 . HG1 1 1
127 1 1 1 1 1 QUA H13 . 0 . H13 1 1
127 1 2 1 1 7 . HB . 6 . HB 1 1
128 1 1 1 1 1 QUA H13 . 0 . H13 1 1
128 1 2 1 1 8 THR HA . 7 . HA 1 1
129 1 1 1 1 3 ALA HA . 2 . HA 1 1
129 1 2 1 1 13 THR HB . 12 . HB 1 1
130 1 1 1 1 3 ALA HA . 2 . HA 1 1
130 1 2 1 1 13 THR MG . 12 . HG2# 1 1
131 1 1 1 1 4 DHA H . 3 . H 1 1
131 1 2 1 1 13 THR HB . 12 . HB 1 1
132 1 1 1 1 4 DHA H . 3 . H 1 1
132 1 2 1 1 13 THR MG . 12 . HG2# 1 1
133 1 1 1 1 5 ALA HA . 4 . HA 1 1
133 1 2 1 1 13 THR HA . 12 . HA 1 1
134 1 1 1 1 5 ALA HA . 4 . HA 1 1
134 1 2 1 1 13 THR HB . 12 . HB 1 1
135 1 1 1 1 5 ALA HA . 4 . HA 1 1
135 1 2 1 1 13 THR MG . 12 . HG2# 1 1
136 1 1 1 1 5 ALA MB . 4 . HB# 1 1
136 1 2 1 1 13 THR HB . 12 . HB 1 1
137 1 1 1 1 5 ALA MB . 4 . HB# 1 1
137 1 2 1 1 16 . HB . 15 . HB 1 1
138 1 1 1 1 6 SER H . 5 . H 1 1
138 1 2 1 1 13 THR HA . 12 . HA 1 1
139 1 1 1 1 6 SER H . 5 . H 1 1
139 1 2 1 1 13 THR HB . 12 . HB 1 1
140 1 1 1 1 6 SER H . 5 . H 1 1
140 1 2 1 1 13 THR MG . 12 . HG2# 1 1
141 1 1 1 1 8 THR H . 7 . H 1 1
141 1 2 1 1 14 . HB . 13 . HB 1 1
142 1 1 1 1 8 THR HA . 7 . HA 1 1
142 1 2 1 1 11 . H . 10 . H 1 1
143 1 1 1 1 8 THR HA . 7 . HA 1 1
143 1 2 1 1 14 . HB . 13 . HB 1 1
144 1 1 1 1 8 THR HB . 7 . HB 1 1
144 1 2 1 1 13 THR H . 12 . H 1 1
145 1 1 1 1 8 THR MG . 7 . HG2# 1 1
145 1 2 1 1 10 . HA . 9 . HA 1 1
146 1 1 1 1 8 THR MG . 7 . HG2# 1 1
146 1 2 1 1 11 . H . 10 . H 1 1
147 1 1 1 1 8 THR MG . 7 . HG2# 1 1
147 1 2 1 1 11 . HA . 10 . HA 1 1
148 1 1 1 1 8 THR MG . 7 . HG2# 1 1
148 1 2 1 1 11 . HG1 . 10 . HG1 1 1
149 1 1 1 1 8 THR MG . 7 . HG2# 1 1
149 1 2 1 1 13 THR H . 12 . H 1 1
150 1 1 1 1 8 THR MG . 7 . HG2# 1 1
150 1 2 1 1 13 THR HA . 12 . HA 1 1
151 1 1 1 1 8 THR MG . 7 . HG2# 1 1
151 1 2 1 1 13 THR HB . 12 . HB 1 1
152 1 1 1 1 8 THR MG . 7 . HG2# 1 1
152 1 2 1 1 14 . HB . 13 . HB 1 1
153 1 1 1 1 11 . H . 10 . H 1 1
153 1 2 1 1 13 THR H . 12 . H 1 1
154 1 1 1 1 15 . HB2 . 14 . HB2 1 1
154 1 2 1 1 17 DHA H . 16 . H 1 1
155 1 1 1 1 15 . HB3 . 14 . HB3 1 1
155 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 . . . . . 5.18 0.48 6.5 1 1
2 1 . . . . . 1.92 1.55 2.29 1 1
3 1 . . . . . 2.12 1.45 2.79 1 1
4 1 . . . . . 4.39 1.98 6.5 1 1
5 1 . . . . . 4.52 1.46 6.5 1 1
6 1 . . . . . 2.48 1.71 3.25 1 1
7 1 . . . . . 4.0 2.0 6.0 1 1
8 1 . . . . . 4.18 1.99 6.37 1 1
9 1 . . . . . 2.28 1.76 2.8 1 1
10 1 . . . . . 5.49 0.22 6.5 1 1
11 1 . . . . . 2.56 1.9 3.22 1 1
12 1 . . . . . 2.65 1.95 3.35 1 1
13 1 . . . . . 2.89 1.64 4.14 1 1
14 1 . . . . . 2.38 1.53 3.23 1 1
15 1 . . . . . 2.25 1.74 2.76 1 1
16 1 . . . . . 2.68 1.96 3.4 1 1
17 1 . . . . . 2.23 1.48 2.98 1 1
18 1 . . . . . 3.3 1.94 4.66 1 1
19 1 . . . . . 3.6 1.98 5.22 1 1
20 1 . . . . . 1.52 1.29 2.2 1 1
21 1 . . . . . 2.73 1.98 3.48 1 1
22 1 . . . . . 2.82 2.03 3.61 1 1
23 1 . . . . . 2.13 1.68 2.58 1 1
24 1 . . . . . 3.95 2.0 5.9 1 1
25 1 . . . . . 2.4 1.68 3.12 1 1
26 1 . . . . . 2.65 1.95 3.35 1 1
27 1 . . . . . 2.45 1.85 3.05 1 1
28 1 . . . . . 3.25 2.2 4.3 1 1
29 1 . . . . . 3.14 1.66 4.62 1 1
30 1 . . . . . 2.62 1.76 3.48 1 1
31 1 . . . . . 1.76 1.37 2.2 1 1
32 1 . . . . . 2.59 1.58 3.6 1 1
33 1 . . . . . 2.56 1.9 3.22 1 1
34 1 . . . . . 2.92 2.07 3.77 1 1
35 1 . . . . . 2.53 1.73 3.33 1 1
36 1 . . . . . 3.5 1.97 5.03 1 1
37 1 . . . . . 2.63 1.94 3.32 1 1
38 1 . . . . . 2.41 1.83 2.99 1 1
39 1 . . . . . 2.38 1.81 2.95 1 1
40 1 . . . . . 2.11 1.44 2.78 1 1
41 1 . . . . . 3.14 2.15 4.13 1 1
42 1 . . . . . 3.44 1.96 4.92 1 1
43 1 . . . . . 3.87 2.0 5.74 1 1
44 1 . . . . . 1.96 1.58 2.34 1 1
45 1 . . . . . 3.82 1.63 6.01 1 1
46 1 . . . . . 2.09 1.65 2.53 1 1
47 1 . . . . . 1.47 1.15 2.2 1 1
48 1 . . . . . 6.02 0.0 6.5 1 1
49 1 . . . . . 4.59 1.95 6.5 1 1
50 1 . . . . . 5.96 0.0 6.5 1 1
51 1 . . . . . 5.12 0.54 6.5 1 1
52 1 . . . . . 4.04 2.0 6.08 1 1
53 1 . . . . . 2.21 1.72 2.7 1 1
54 1 . . . . . 4.55 1.44 6.5 1 1
55 1 . . . . . 2.93 2.07 3.79 1 1
56 1 . . . . . 2.08 1.65 2.51 1 1
57 1 . . . . . 4.72 1.93 6.5 1 1
58 1 . . . . . 5.97 0.0 6.5 1 1
59 1 . . . . . 3.27 1.94 4.6 1 1
60 1 . . . . . 4.15 1.99 6.31 1 1
61 1 . . . . . 3.22 1.41 5.03 1 1
62 1 . . . . . 3.1 2.14 4.06 1 1
63 1 . . . . . 3.44 1.96 4.92 1 1
64 1 . . . . . 2.98 2.09 3.87 1 1
65 1 . . . . . 3.35 2.23 4.47 1 1
66 1 . . . . . 3.31 1.66 4.96 1 1
67 1 . . . . . 2.01 1.61 2.41 1 1
68 1 . . . . . 2.52 1.89 3.15 1 1
69 1 . . . . . 3.74 1.99 5.49 1 1
70 1 . . . . . 4.58 1.44 6.5 1 1
71 1 . . . . . 4.15 1.14 6.5 1 1
72 1 . . . . . 3.63 1.98 5.28 1 1
73 1 . . . . . 3.22 1.67 4.77 1 1
74 1 . . . . . 3.81 2.36 5.26 1 1
75 1 . . . . . 3.27 1.66 4.88 1 1
76 1 . . . . . 1.82 1.49 2.2 1 1
77 1 . . . . . 4.82 1.34 6.5 1 1
78 1 . . . . . 3.61 1.98 5.24 1 1
79 1 . . . . . 4.17 1.57 6.5 1 1
80 1 . . . . . 2.14 1.68 2.6 1 1
81 1 . . . . . 5.19 1.15 6.5 1 1
82 1 . . . . . 3.71 1.99 5.43 1 1
83 1 . . . . . 4.15 2.0 6.3 1 1
84 1 . . . . . 3.1 1.9 4.3 1 1
85 1 . . . . . 3.8 1.63 5.97 1 1
86 1 . . . . . 4.4 1.98 6.5 1 1
87 1 . . . . . 4.88 0.71 6.5 1 1
88 1 . . . . . 3.07 2.12 4.02 1 1
89 1 . . . . . 4.03 2.0 6.06 1 1
90 1 . . . . . 3.46 2.26 4.66 1 1
91 1 . . . . . 4.46 1.48 6.5 1 1
92 1 . . . . . 4.24 1.54 6.5 1 1
93 1 . . . . . 4.66 1.41 6.5 1 1
94 1 . . . . . 3.51 1.66 5.36 1 1
95 1 . . . . . 4.67 1.4 6.5 1 1
96 1 . . . . . 3.4 1.66 5.14 1 1
97 1 . . . . . 5.22 0.45 6.5 1 1
98 1 . . . . . 4.76 0.79 6.5 1 1
99 1 . . . . . 4.73 0.81 6.5 1 1
100 1 . . . . . 3.62 1.98 5.26 1 1
101 1 . . . . . 4.73 0.81 6.5 1 1
102 1 . . . . . 5.07 1.86 6.5 1 1
103 1 . . . . . 2.18 1.71 2.65 1 1
104 1 . . . . . 4.43 1.98 6.5 1 1
105 1 . . . . . 3.45 2.26 4.64 1 1
106 1 . . . . . 2.32 1.51 3.13 1 1
107 1 . . . . . 4.58 0.91 6.5 1 1
108 1 . . . . . 4.35 1.51 6.5 1 1
109 1 . . . . . 5.56 0.93 6.5 1 1
110 1 . . . . . 2.48 1.86 3.1 1 1
111 1 . . . . . 4.87 0.72 6.5 1 1
112 1 . . . . . 4.0 1.61 6.39 1 1
113 1 . . . . . 3.31 2.22 4.4 1 1
114 1 . . . . . 2.63 1.94 3.32 1 1
115 1 . . . . . 4.75 1.37 6.5 1 1
116 1 . . . . . 5.15 1.17 6.5 1 1
117 1 . . . . . 4.33 1.52 6.5 1 1
118 1 . . . . . 3.04 2.12 3.96 1 1
119 1 . . . . . 3.34 1.66 5.02 1 1
120 1 . . . . . 3.3 2.21 4.39 1 1
121 1 . . . . . 4.01 2.0 6.02 1 1
122 1 . . . . . 3.14 1.41 4.87 1 1
123 1 . . . . . 4.99 1.26 6.5 1 1
124 1 . . . . . 4.66 1.95 6.5 1 1
125 1 . . . . . 3.21 2.18 4.24 1 1
126 1 . . . . . 3.86 1.99 5.73 1 1
127 1 . . . . . 4.13 2.0 6.26 1 1
128 1 . . . . . 3.34 1.67 5.01 1 1
129 1 . . . . . 4.56 1.96 6.5 1 1
130 1 . . . . . 2.75 1.99 3.51 1 1
131 1 . . . . . 3.42 1.96 4.88 1 1
132 1 . . . . . 2.45 1.85 3.05 1 1
133 1 . . . . . 4.7 1.39 6.5 1 1
134 1 . . . . . 2.44 1.84 3.04 1 1
135 1 . . . . . 3.67 1.98 5.36 1 1
136 1 . . . . . 4.22 2.0 6.44 1 1
137 1 . . . . . 4.92 0.69 6.5 1 1
138 1 . . . . . 4.35 1.52 6.5 1 1
139 1 . . . . . 2.61 1.93 3.29 1 1
140 1 . . . . . 4.57 1.44 6.5 1 1
141 1 . . . . . 2.73 1.99 3.47 1 1
142 1 . . . . . 3.31 1.39 5.23 1 1
143 1 . . . . . 3.68 1.32 6.04 1 1
144 1 . . . . . 4.91 0.7 6.5 1 1
145 1 . . . . . 4.11 2.0 6.22 1 1
146 1 . . . . . 2.45 1.85 3.05 1 1
147 1 . . . . . 5.09 1.21 6.5 1 1
148 1 . . . . . 3.46 2.26 4.66 1 1
149 1 . . . . . 2.65 1.95 3.35 1 1
150 1 . . . . . 4.05 2.0 6.1 1 1
151 1 . . . . . 4.48 1.47 6.5 1 1
152 1 . . . . . 4.48 1.47 6.5 1 1
153 1 . . . . . 3.97 1.6 6.34 1 1
154 1 . . . . . 5.14 0.52 6.5 1 1
155 1 . . . . . 4.91 0.7 6.5 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 . . . 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 . . . 1 2
17 1 . . . 1 2
18 1 . . . 1 2
19 1 . . . 1 2
20 1 . . . 1 2
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 1 QUA H13 . 0 . H13 1 2
1 1 1 1 1 4 DHA HB2 . 3 . HB2 1 2
1 1 2 1 1 3 ALA HA . 2 . HA 1 2
2 1 1 1 1 1 QUA HC3 . 0 . HC3 1 2
2 1 2 1 1 3 ALA HA . 2 . HA 1 2
2 1 2 1 1 11 . HG1 . 10 . HG1 1 2
3 1 1 1 1 1 QUA HC3 . 0 . HC3 1 2
3 1 2 1 1 1 QUA HC5 . 0 . HC5 1 2
3 1 2 1 1 8 THR H . 7 . H 1 2
4 1 1 1 1 1 QUA HC5 . 0 . HC5 1 2
4 1 1 1 1 8 THR H . 7 . H 1 2
4 1 2 1 1 8 THR HB . 7 . HB 1 2
5 1 1 1 1 1 QUA HC8 . 0 . HC8 1 2
5 1 2 1 1 2 ILE MD . 1 . HD1# 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 3 ALA HA . 2 . HA 1 2
6 1 2 1 1 11 . HG1 . 10 . HG1 1 2
7 1 1 1 1 1 QUA HC8 . 0 . HC8 1 2
7 1 2 1 1 2 ILE MG . 1 . HG2# 1 2
7 1 2 1 1 8 THR MG . 7 . HG2# 1 2
8 1 1 1 1 1 QUA H13 . 0 . H13 1 2
8 1 1 1 1 4 DHA HB2 . 3 . HB2 1 2
8 1 2 1 1 3 ALA H . 2 . H 1 2
9 1 1 1 1 3 ALA HA . 2 . HA 1 2
9 1 1 1 1 11 . HG1 . 10 . HG1 1 2
9 1 2 1 1 13 THR H . 12 . H 1 2
10 1 1 1 1 4 DHA HB1 . 3 . HB1 1 2
10 1 1 1 1 13 THR HA . 12 . HA 1 2
10 1 2 1 1 5 ALA HA . 4 . HA 1 2
11 1 1 1 1 1 QUA H13 . 0 . H13 1 2
11 1 1 1 1 4 DHA HB2 . 3 . HB2 1 2
11 1 2 1 1 1 QUA HC3 . 0 . HC3 1 2
12 1 1 1 1 5 ALA MB . 4 . HB# 1 2
12 1 2 1 1 6 SER QB . 5 . HB3 1 2
12 1 2 1 1 15 . HB2 . 14 . HB2 1 2
13 1 1 1 1 5 ALA HA . 4 . HA 1 2
13 1 2 1 1 6 SER QB . 5 . HB3 1 2
13 1 2 1 1 15 . HB2 . 14 . HB2 1 2
14 1 1 1 1 6 SER H . 5 . H 1 2
14 1 2 1 1 6 SER QB . 5 . HB3 1 2
14 1 2 1 1 15 . HB2 . 14 . HB2 1 2
15 1 1 1 1 1 QUA H13 . 0 . H13 1 2
15 1 1 1 1 4 DHA HB2 . 3 . HB2 1 2
15 1 2 1 1 7 . HB . 6 . HB 1 2
16 1 1 1 1 2 ILE HA . 1 . HA 1 2
16 1 2 1 1 3 ALA HA . 2 . HA 1 2
16 1 2 1 1 11 . HG1 . 10 . HG1 1 2
17 1 1 1 1 3 ALA HA . 2 . HA 1 2
17 1 2 1 1 4 DHA HB1 . 3 . HB1 1 2
17 1 2 1 1 13 THR HA . 12 . HA 1 2
18 1 1 1 1 6 SER QB . 5 . HB3 1 2
18 1 1 1 1 15 . HB2 . 14 . HB2 1 2
18 1 2 1 1 15 . HA . 14 . HA 1 2
19 1 1 1 1 6 SER QB . 5 . HB3 1 2
19 1 1 1 1 15 . HB2 . 14 . HB2 1 2
19 1 2 1 1 15 . HB3 . 14 . HB3 1 2
20 1 1 1 1 17 DHA H . 16 . H 1 2
20 1 2 1 1 17 DHA HB2 . 16 . HB2 1 2
20 1 2 1 1 18 DHA HB2 . 17 . HB2 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 . . . . . 4.11 1.57 6.5 1 2
2 1 . . . . . 6.5 1.92 6.5 1 2
3 1 . . . . . 3.65 1.66 5.64 1 2
4 1 . . . . . 2.8 2.02 3.58 1 2
5 1 . . . . . 3.8 1.64 5.96 1 2
6 1 . . . . . 3.3 2.21 4.39 1 2
7 1 . . . . . 3.23 2.18 4.28 1 2
8 1 . . . . . 3.81 1.27 6.35 1 2
9 1 . . . . . 3.4 1.38 5.42 1 2
10 1 . . . . . 4.49 1.97 6.5 1 2
11 1 . . . . . 2.85 2.04 3.66 1 2
12 1 . . . . . 3.71 1.99 5.43 1 2
13 1 . . . . . 5.05 1.22 6.5 1 2
14 1 . . . . . 3.16 2.16 4.16 1 2
15 1 . . . . . 4.84 0.74 6.5 1 2
16 1 . . . . . 4.0 1.6 6.4 1 2
17 1 . . . . . 4.5 1.46 6.5 1 2
18 1 . . . . . 3.14 2.16 4.12 1 2
19 1 . . . . . 1.87 1.52 2.22 1 2
20 1 . . . . . 3.88 1.63 6.13 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 -3.920 -2.706 -2.282 1.00 . A A . 0 QUA C10 1 1
1 2 1 1 1 QUA C11 C -0.761 -1.436 0.248 1.00 . A A . 0 QUA C11 1 1
1 3 1 1 1 QUA C13 C -2.246 -3.569 -4.013 1.00 . A A . 0 QUA C13 1 1
1 4 1 1 1 QUA C14 C -2.311 -5.083 -3.879 1.00 . A A . 0 QUA C14 1 1
1 5 1 1 1 QUA C2 C -1.895 -1.873 -0.627 1.00 . A A . 0 QUA C2 1 1
1 6 1 1 1 QUA C3 C -1.565 -2.479 -1.833 1.00 . A A . 0 QUA C3 1 1
1 7 1 1 1 QUA C4 C -2.589 -2.904 -2.680 1.00 . A A . 0 QUA C4 1 1
1 8 1 1 1 QUA C5 C -5.067 -3.124 -3.107 1.00 . A A . 0 QUA C5 1 1
1 9 1 1 1 QUA C6 C -6.263 -3.230 -2.609 1.00 . A A . 0 QUA C6 1 1
1 10 1 1 1 QUA C7 C -6.558 -2.935 -1.134 1.00 . A A . 0 QUA C7 1 1
1 11 1 1 1 QUA C8 C -5.582 -1.857 -0.582 1.00 . A A . 0 QUA C8 1 1
1 12 1 1 1 QUA C9 C -4.154 -2.095 -1.059 1.00 . A A . 0 QUA C9 1 1
1 13 1 1 1 QUA H13 H -2.959 -3.265 -4.763 1.00 . A A . 0 QUA H13 1 1
1 14 1 1 1 QUA H141 H -3.307 -5.376 -3.579 1.00 . A A . 0 QUA H141 1 1
1 15 1 1 1 QUA H142 H -1.601 -5.410 -3.134 1.00 . A A . 0 QUA H142 1 1
1 16 1 1 1 QUA H143 H -2.072 -5.539 -4.827 1.00 . A A . 0 QUA H143 1 1
1 17 1 1 1 QUA H15 H -0.441 -3.975 -4.702 1.00 . A A . 0 QUA H15 1 1
1 18 1 1 1 QUA H16 H -5.299 0.056 -0.965 1.00 . A A . 0 QUA H16 1 1
1 19 1 1 1 QUA HC3 H -0.532 -2.619 -2.110 1.00 . A A . 0 QUA HC3 1 1
1 20 1 1 1 QUA HC5 H -4.914 -3.345 -4.151 1.00 . A A . 0 QUA HC5 1 1
1 21 1 1 1 QUA HC6 H -7.072 -3.540 -3.255 1.00 . A A . 0 QUA HC6 1 1
1 22 1 1 1 QUA HC71 H -7.569 -2.575 -1.033 1.00 . A A . 0 QUA HC71 1 1
1 23 1 1 1 QUA HC8 H -5.609 -1.897 0.497 1.00 . A A . 0 QUA HC8 1 1
1 24 1 1 1 QUA N1 N -3.175 -1.669 -0.215 1.00 . A A . 0 QUA N1 1 1
1 25 1 1 1 QUA O12 O 0.421 -1.518 -0.091 1.00 . A A . 0 QUA O12 1 1
1 26 1 1 1 QUA O15 O -0.935 -3.190 -4.453 1.00 . A A . 0 QUA O15 1 1
1 27 1 1 1 QUA O16 O -6.032 -0.562 -0.997 1.00 . A A . 0 QUA O16 1 1
1 28 1 1 2 ILE C C -5.785 -4.627 1.956 1.00 . A A . 1 ILE C 1 1
1 29 1 1 2 ILE CA C -6.895 -4.179 1.010 1.00 . A A . 1 ILE CA 1 1
1 30 1 1 2 ILE CB C -8.146 -5.055 1.234 1.00 . A A . 1 ILE CB 1 1
1 31 1 1 2 ILE CD1 C -9.072 -7.421 0.945 1.00 . A A . 1 ILE CD1 1 1
1 32 1 1 2 ILE CG1 C -7.920 -6.471 0.684 1.00 . A A . 1 ILE CG1 1 1
1 33 1 1 2 ILE CG2 C -9.361 -4.409 0.582 1.00 . A A . 1 ILE CG2 1 1
1 34 1 1 2 ILE H H -5.506 -4.537 -0.438 1.00 . A A . 1 ILE H 1 1
1 35 1 1 2 ILE HA H -7.154 -3.154 1.236 1.00 . A A . 1 ILE HA 1 1
1 36 1 1 2 ILE HB H -8.330 -5.115 2.296 1.00 . A A . 1 ILE HB 1 1
1 37 1 1 2 ILE HD11 H -9.921 -7.129 0.347 1.00 . A A . 1 ILE HD11 1 1
1 38 1 1 2 ILE HD12 H -9.337 -7.385 1.991 1.00 . A A . 1 ILE HD12 1 1
1 39 1 1 2 ILE HD13 H -8.775 -8.425 0.682 1.00 . A A . 1 ILE HD13 1 1
1 40 1 1 2 ILE HG12 H -7.776 -6.415 -0.385 1.00 . A A . 1 ILE HG12 1 1
1 41 1 1 2 ILE HG13 H -7.035 -6.890 1.138 1.00 . A A . 1 ILE HG13 1 1
1 42 1 1 2 ILE HG21 H -10.255 -4.936 0.880 1.00 . A A . 1 ILE HG21 1 1
1 43 1 1 2 ILE HG22 H -9.259 -4.454 -0.493 1.00 . A A . 1 ILE HG22 1 1
1 44 1 1 2 ILE HG23 H -9.431 -3.377 0.894 1.00 . A A . 1 ILE HG23 1 1
1 45 1 1 2 ILE N N -6.438 -4.238 -0.411 1.00 . A A . 1 ILE N 1 1
1 46 1 1 2 ILE O O -5.864 -4.423 3.168 1.00 . A A . 1 ILE O 1 1
1 47 1 1 3 ALA C C -2.433 -5.999 1.204 1.00 . A A . 2 ALA C 1 1
1 48 1 1 3 ALA CA C -3.590 -5.677 2.143 1.00 . A A . 2 ALA CA 1 1
1 49 1 1 3 ALA CB C -3.933 -6.886 2.999 1.00 . A A . 2 ALA CB 1 1
1 50 1 1 3 ALA H H -4.763 -5.389 0.422 1.00 . A A . 2 ALA H 1 1
1 51 1 1 3 ALA HA H -3.298 -4.869 2.792 1.00 . A A . 2 ALA HA 1 1
1 52 1 1 3 ALA HB1 H -4.257 -7.696 2.364 1.00 . A A . 2 ALA HB1 1 1
1 53 1 1 3 ALA HB2 H -4.726 -6.628 3.686 1.00 . A A . 2 ALA HB2 1 1
1 54 1 1 3 ALA HB3 H -3.060 -7.191 3.556 1.00 . A A . 2 ALA HB3 1 1
1 55 1 1 3 ALA N N -4.750 -5.237 1.384 1.00 . A A . 2 ALA N 1 1
1 56 1 1 3 ALA O O -2.568 -6.831 0.307 1.00 . A A . 2 ALA O 1 1
1 57 1 1 4 DHA C C 0.814 -4.277 0.921 1.00 . A A . 3 DHA C 1 1
1 58 1 1 4 DHA CA C -0.130 -5.293 0.541 1.00 . A A . 3 DHA CA 1 1
1 59 1 1 4 DHA CB C 0.106 -6.081 -0.493 1.00 . A A . 3 DHA CB 1 1
1 60 1 1 4 DHA H H -1.248 -4.808 2.249 1.00 . A A . 3 DHA H 1 1
1 61 1 1 4 DHA HB1 H -0.594 -6.843 -0.759 1.00 . A A . 3 DHA HB1 1 1
1 62 1 1 4 DHA HB2 H 1.013 -5.963 -1.065 1.00 . A A . 3 DHA HB2 1 1
1 63 1 1 4 DHA N N -1.300 -5.332 1.423 1.00 . A A . 3 DHA N 1 1
1 64 1 1 4 DHA O O 0.553 -3.602 1.917 1.00 . A A . 3 DHA O 1 1
1 65 1 1 5 ALA C C 3.488 -2.368 -0.536 1.00 . A A . 4 ALA C 1 1
1 66 1 1 5 ALA CA C 2.971 -3.248 0.596 1.00 . A A . 4 ALA CA 1 1
1 67 1 1 5 ALA CB C 4.043 -4.170 1.130 1.00 . A A . 4 ALA CB 1 1
1 68 1 1 5 ALA H H 1.896 -4.465 -0.739 1.00 . A A . 4 ALA H 1 1
1 69 1 1 5 ALA HA H 2.629 -2.621 1.406 1.00 . A A . 4 ALA HA 1 1
1 70 1 1 5 ALA HB1 H 4.648 -3.648 1.852 1.00 . A A . 4 ALA HB1 1 1
1 71 1 1 5 ALA HB2 H 4.660 -4.514 0.313 1.00 . A A . 4 ALA HB2 1 1
1 72 1 1 5 ALA HB3 H 3.562 -5.021 1.601 1.00 . A A . 4 ALA HB3 1 1
1 73 1 1 5 ALA N N 1.865 -4.063 0.154 1.00 . A A . 4 ALA N 1 1
1 74 1 1 5 ALA O O 3.987 -2.870 -1.542 1.00 . A A . 4 ALA O 1 1
1 75 1 1 6 SER C C 2.655 -0.212 -2.539 1.00 . A A . 5 SER C 1 1
1 76 1 1 6 SER CA C 3.629 -0.076 -1.475 1.00 . A A . 5 SER CA 1 1
1 77 1 1 6 SER CB C 5.082 -0.203 -1.998 1.00 . A A . 5 SER CB 1 1
1 78 1 1 6 SER H H 3.084 -0.715 0.520 1.00 . A A . 5 SER H 1 1
1 79 1 1 6 SER HB2 H 5.206 -1.153 -2.499 1.00 . A A . 5 SER HB2 1 1
1 80 1 1 6 SER HB3 H 5.286 0.597 -2.694 1.00 . A A . 5 SER HB3 1 1
1 81 1 1 6 SER N N 3.359 -1.049 -0.358 1.00 . A A . 5 SER N 1 1
1 82 1 1 7 . C C -0.437 0.629 -4.091 1.00 . A A . 6 BB9 C 1 1
1 83 1 1 7 . CA C 0.852 0.064 -3.753 1.00 . A A . 6 BB9 CA 1 1
1 84 1 1 7 . CB C 1.507 -0.915 -4.557 1.00 . A A . 6 BB9 CB 1 1
1 85 1 1 7 . HB H 1.137 -1.330 -5.477 1.00 . A A . 6 BB9 HB 1 1
1 86 1 1 7 . N N 1.532 0.417 -2.647 1.00 . A A . 6 BB9 N 1 1
1 87 1 1 7 . O O -1.114 0.300 -5.066 1.00 . A A . 6 BB9 O 1 1
1 88 1 1 7 . SG S 2.965 -1.314 -3.826 1.00 . A A . 6 BB9 SG 1 1
1 89 1 1 8 THR C C -2.116 3.629 -2.925 1.00 . A A . 7 THR C 1 1
1 90 1 1 8 THR CA C -2.151 2.136 -3.241 1.00 . A A . 7 THR CA 1 1
1 91 1 1 8 THR CB C -3.052 1.376 -2.235 1.00 . A A . 7 THR CB 1 1
1 92 1 1 8 THR CG2 C -3.158 2.083 -0.883 1.00 . A A . 7 THR CG2 1 1
1 93 1 1 8 THR H H -0.149 1.937 -2.606 1.00 . A A . 7 THR H 1 1
1 94 1 1 8 THR HA H -2.563 2.002 -4.231 1.00 . A A . 7 THR HA 1 1
1 95 1 1 8 THR HB H -2.614 0.400 -2.073 1.00 . A A . 7 THR HB 1 1
1 96 1 1 8 THR HG1 H -4.603 1.997 -3.281 1.00 . A A . 7 THR HG1 1 1
1 97 1 1 8 THR HG21 H -2.175 2.374 -0.550 1.00 . A A . 7 THR HG21 1 1
1 98 1 1 8 THR HG22 H -3.596 1.409 -0.161 1.00 . A A . 7 THR HG22 1 1
1 99 1 1 8 THR HG23 H -3.783 2.959 -0.980 1.00 . A A . 7 THR HG23 1 1
1 100 1 1 8 THR N N -0.806 1.584 -3.240 1.00 . A A . 7 THR N 1 1
1 101 1 1 8 THR O O -1.091 4.157 -2.491 1.00 . A A . 7 THR O 1 1
1 102 1 1 8 THR OG1 O -4.363 1.212 -2.783 1.00 . A A . 7 THR OG1 1 1
1 103 1 1 9 DBU C C -4.266 6.261 -1.977 1.00 . A A . 8 DBU C 1 1
1 104 1 1 9 DBU CA C -3.370 5.762 -3.036 1.00 . A A . 8 DBU CA 1 1
1 105 1 1 9 DBU CB C -2.754 6.630 -3.816 1.00 . A A . 8 DBU CB 1 1
1 106 1 1 9 DBU CG C -1.800 6.218 -4.950 1.00 . A A . 8 DBU CG 1 1
1 107 1 1 9 DBU HG1 H -1.344 7.099 -5.376 1.00 . A A . 8 DBU HG1 1 1
1 108 1 1 9 DBU HG2 H -2.355 5.695 -5.715 1.00 . A A . 8 DBU HG2 1 1
1 109 1 1 9 DBU HG3 H -1.031 5.567 -4.555 1.00 . A A . 8 DBU HG3 1 1
1 110 1 1 9 DBU N N -3.236 4.307 -3.143 1.00 . A A . 8 DBU N 1 1
1 111 1 1 10 . C C -6.060 5.597 1.048 1.00 . A A . 9 DCY C 1 1
1 112 1 1 10 . CA C -5.770 6.277 -0.272 1.00 . A A . 9 DCY CA 1 1
1 113 1 1 10 . CB C -5.035 7.587 -0.050 1.00 . A A . 9 DCY CB 1 1
1 114 1 1 10 . HA H -6.700 6.507 -0.757 1.00 . A A . 9 DCY HA 1 1
1 115 1 1 10 . HB2 H -5.719 8.351 0.305 1.00 . A A . 9 DCY HB2 1 1
1 116 1 1 10 . HB3 H -4.209 7.459 0.625 1.00 . A A . 9 DCY HB3 1 1
1 117 1 1 10 . N N -4.975 5.481 -1.211 1.00 . A A . 9 DCY N 1 1
1 118 1 1 10 . O O -6.752 6.199 1.869 1.00 . A A . 9 DCY O 1 1
1 119 1 1 10 . SG S -4.417 7.966 -1.685 1.00 . A A . 9 DCY SG 1 1
1 120 1 1 11 . C C -4.658 3.491 3.356 1.00 . A A . 10 TS9 C 1 1
1 121 1 1 11 . CA C -5.884 3.632 2.475 1.00 . A A . 10 TS9 CA 1 1
1 122 1 1 11 . CB C -6.492 2.232 2.122 1.00 . A A . 10 TS9 CB 1 1
1 123 1 1 11 . CD1 C -8.116 1.191 0.359 1.00 . A A . 10 TS9 CD1 1 1
1 124 1 1 11 . CG1 C -7.286 2.392 0.781 1.00 . A A . 10 TS9 CG1 1 1
1 125 1 1 11 . CG2 C -7.383 1.753 3.222 1.00 . A A . 10 TS9 CG2 1 1
1 126 1 1 11 . H H -4.952 3.989 0.604 1.00 . A A . 10 TS9 H 1 1
1 127 1 1 11 . HA H -6.619 4.201 3.022 1.00 . A A . 10 TS9 HA 1 1
1 128 1 1 11 . HD11 H -7.563 0.285 0.556 1.00 . A A . 10 TS9 HD11 1 1
1 129 1 1 11 . HD12 H -8.332 1.259 -0.697 1.00 . A A . 10 TS9 HD12 1 1
1 130 1 1 11 . HD13 H -9.040 1.179 0.916 1.00 . A A . 10 TS9 HD13 1 1
1 131 1 1 11 . HD2 H -8.909 3.255 1.500 1.00 . A A . 10 TS9 HD2 1 1
1 132 1 1 11 . HG1 H -6.590 2.615 -0.015 1.00 . A A . 10 TS9 HG1 1 1
1 133 1 1 11 . HG21 H -6.857 1.810 4.163 1.00 . A A . 10 TS9 HG21 1 1
1 134 1 1 11 . HG22 H -7.670 0.728 3.034 1.00 . A A . 10 TS9 HG22 1 1
1 135 1 1 11 . HG23 H -8.267 2.372 3.266 1.00 . A A . 10 TS9 HG23 1 1
1 136 1 1 11 . HG3 H -4.764 1.700 1.369 1.00 . A A . 10 TS9 HG3 1 1
1 137 1 1 11 . N N -5.555 4.385 1.267 1.00 . A A . 10 TS9 N 1 1
1 138 1 1 11 . OD2 O -8.157 3.515 0.964 1.00 . A A . 10 TS9 OD2 1 1
1 139 1 1 11 . OG3 O -5.442 1.302 1.921 1.00 . A A . 10 TS9 OG3 1 1
1 140 1 1 12 . C C -1.391 2.237 4.008 1.00 . A A . 11 BB9 C 1 1
1 141 1 1 12 . CA C -2.681 2.891 4.058 1.00 . A A . 11 BB9 CA 1 1
1 142 1 1 12 . CB C -3.096 3.671 5.179 1.00 . A A . 11 BB9 CB 1 1
1 143 1 1 12 . HB H -2.523 3.848 6.064 1.00 . A A . 11 BB9 HB 1 1
1 144 1 1 12 . N N -3.591 2.821 3.065 1.00 . A A . 11 BB9 N 1 1
1 145 1 1 12 . O O -0.541 2.313 4.895 1.00 . A A . 11 BB9 O 1 1
1 146 1 1 12 . SG S -4.633 4.267 4.884 1.00 . A A . 11 BB9 SG 1 1
1 147 1 1 13 THR C C 0.760 1.397 1.444 1.00 . A A . 12 THR C 1 1
1 148 1 1 13 THR CA C 0.039 0.807 2.653 1.00 . A A . 12 THR CA 1 1
1 149 1 1 13 THR CB C -0.199 -0.706 2.484 1.00 . A A . 12 THR CB 1 1
1 150 1 1 13 THR CG2 C -0.767 -1.309 3.759 1.00 . A A . 12 THR CG2 1 1
1 151 1 1 13 THR H H -1.937 1.469 2.238 1.00 . A A . 12 THR H 1 1
1 152 1 1 13 THR HA H 0.663 0.938 3.525 1.00 . A A . 12 THR HA 1 1
1 153 1 1 13 THR HB H 0.738 -1.196 2.254 1.00 . A A . 12 THR HB 1 1
1 154 1 1 13 THR HG21 H -0.049 -1.203 4.558 1.00 . A A . 12 THR HG21 1 1
1 155 1 1 13 THR HG22 H -0.978 -2.356 3.598 1.00 . A A . 12 THR HG22 1 1
1 156 1 1 13 THR HG23 H -1.679 -0.794 4.024 1.00 . A A . 12 THR HG23 1 1
1 157 1 1 13 THR N N -1.212 1.522 2.900 1.00 . A A . 12 THR N 1 1
1 158 1 1 13 THR OG1 O -1.195 -0.967 1.416 1.00 . A A . 12 THR OG1 1 1
1 159 1 1 14 . C C 3.559 1.341 -0.809 1.00 . A A . 13 BB9 C 1 1
1 160 1 1 14 . CA C 2.276 1.689 -0.109 1.00 . A A . 13 BB9 CA 1 1
1 161 1 1 14 . CB C 1.387 2.753 -0.459 1.00 . A A . 13 BB9 CB 1 1
1 162 1 1 14 . HB H 1.522 3.445 -1.278 1.00 . A A . 13 BB9 HB 1 1
1 163 1 1 14 . N N 1.879 0.964 0.960 1.00 . A A . 13 BB9 N 1 1
1 164 1 1 14 . SG S 0.095 2.748 0.618 1.00 . A A . 13 BB9 SG 1 1
1 165 1 1 15 . C C 6.796 1.375 1.111 1.00 . A A . 14 DSN C 1 1
1 166 1 1 15 . CA C 5.946 1.250 -0.152 1.00 . A A . 14 DSN CA 1 1
1 167 1 1 15 . CB C 6.067 -0.113 -0.841 1.00 . A A . 14 DSN CB 1 1
1 168 1 1 15 . H H 4.480 2.373 0.661 1.00 . A A . 14 DSN H 1 1
1 169 1 1 15 . HA H 6.227 2.024 -0.850 1.00 . A A . 14 DSN HA 1 1
1 170 1 1 15 . HB2 H 5.851 -0.898 -0.132 1.00 . A A . 14 DSN HB2 1 1
1 171 1 1 15 . HB3 H 7.070 -0.235 -1.222 1.00 . A A . 14 DSN HB3 1 1
1 172 1 1 15 . N N 4.555 1.480 0.265 1.00 . A A . 14 DSN N 1 1
1 173 1 1 16 . C C 9.883 0.933 2.844 1.00 . A A . 15 BB9 C 1 1
1 174 1 1 16 . CA C 8.523 1.245 2.453 1.00 . A A . 15 BB9 CA 1 1
1 175 1 1 16 . CB C 7.583 1.830 3.358 1.00 . A A . 15 BB9 CB 1 1
1 176 1 1 16 . HB H 7.777 2.092 4.387 1.00 . A A . 15 BB9 HB 1 1
1 177 1 1 16 . N N 8.033 1.012 1.214 1.00 . A A . 15 BB9 N 1 1
1 178 1 1 16 . O O 10.344 1.139 3.966 1.00 . A A . 15 BB9 O 1 1
1 179 1 1 16 . SG S 6.121 2.042 2.546 1.00 . A A . 15 BB9 SG 1 1
1 180 1 1 17 DHA C C 12.467 -0.627 0.666 1.00 . A A . 16 DHA C 1 1
1 181 1 1 17 DHA CA C 12.002 -0.028 1.907 1.00 . A A . 16 DHA CA 1 1
1 182 1 1 17 DHA CB C 12.810 0.102 2.949 1.00 . A A . 16 DHA CB 1 1
1 183 1 1 17 DHA H H 10.116 0.257 1.002 1.00 . A A . 16 DHA H 1 1
1 184 1 1 17 DHA HB1 H 12.452 0.549 3.863 1.00 . A A . 16 DHA HB1 1 1
1 185 1 1 17 DHA HB2 H 13.832 -0.240 2.884 1.00 . A A . 16 DHA HB2 1 1
1 186 1 1 17 DHA N N 10.589 0.390 1.849 1.00 . A A . 16 DHA N 1 1
1 187 1 1 17 DHA O O 11.653 -0.709 -0.253 1.00 . A A . 16 DHA O 1 1
1 188 1 1 18 DHA C C 15.731 -2.097 -0.357 1.00 . A A . 17 DHA C 1 1
1 189 1 1 18 DHA CA C 14.366 -1.662 -0.607 1.00 . A A . 17 DHA CA 1 1
1 190 1 1 18 DHA CB C 13.805 -1.819 -1.797 1.00 . A A . 17 DHA CB 1 1
1 191 1 1 18 DHA H H 14.279 -0.968 1.383 1.00 . A A . 17 DHA H 1 1
1 192 1 1 18 DHA HB1 H 12.791 -1.493 -1.967 1.00 . A A . 17 DHA HB1 1 1
1 193 1 1 18 DHA HB2 H 14.363 -2.277 -2.599 1.00 . A A . 17 DHA HB2 1 1
1 194 1 1 18 DHA N N 13.728 -1.058 0.578 1.00 . A A . 17 DHA N 1 1
1 195 1 1 18 DHA O O 16.185 -1.919 0.774 1.00 . A A . 17 DHA O 1 1
1 196 1 1 19 NH2 HN1 H 17.352 -2.951 -1.162 1.00 . A A . 18 NH2 HN1 1 1
1 197 1 1 19 NH2 HN2 H 16.020 -2.776 -2.217 1.00 . A A . 18 NH2 HN2 1 1
1 198 1 1 19 NH2 N N 16.432 -2.659 -1.336 1.00 . A A . 18 NH2 N 1 1
2 199 1 1 1 QUA C10 C -3.960 -2.752 -2.237 1.00 . A A . 0 QUA C10 1 1
2 200 1 1 1 QUA C11 C -0.785 -1.465 0.262 1.00 . A A . 0 QUA C11 1 1
2 201 1 1 1 QUA C13 C -2.298 -3.608 -3.982 1.00 . A A . 0 QUA C13 1 1
2 202 1 1 1 QUA C14 C -2.364 -5.122 -3.839 1.00 . A A . 0 QUA C14 1 1
2 203 1 1 1 QUA C2 C -1.923 -1.908 -0.602 1.00 . A A . 0 QUA C2 1 1
2 204 1 1 1 QUA C3 C -1.602 -2.511 -1.811 1.00 . A A . 0 QUA C3 1 1
2 205 1 1 1 QUA C4 C -2.632 -2.942 -2.647 1.00 . A A . 0 QUA C4 1 1
2 206 1 1 1 QUA C5 C -5.113 -3.175 -3.050 1.00 . A A . 0 QUA C5 1 1
2 207 1 1 1 QUA C6 C -6.302 -3.292 -2.539 1.00 . A A . 0 QUA C6 1 1
2 208 1 1 1 QUA C7 C -6.579 -3.004 -1.059 1.00 . A A . 0 QUA C7 1 1
2 209 1 1 1 QUA C8 C -5.609 -1.912 -0.523 1.00 . A A . 0 QUA C8 1 1
2 210 1 1 1 QUA C9 C -4.185 -2.141 -1.014 1.00 . A A . 0 QUA C9 1 1
2 211 1 1 1 QUA H13 H -3.016 -3.306 -4.727 1.00 . A A . 0 QUA H13 1 1
2 212 1 1 1 QUA H141 H -1.675 -5.442 -3.072 1.00 . A A . 0 QUA H141 1 1
2 213 1 1 1 QUA H142 H -2.098 -5.583 -4.779 1.00 . A A . 0 QUA H142 1 1
2 214 1 1 1 QUA H143 H -3.367 -5.414 -3.567 1.00 . A A . 0 QUA H143 1 1
2 215 1 1 1 QUA H15 H -0.327 -3.701 -3.916 1.00 . A A . 0 QUA H15 1 1
2 216 1 1 1 QUA H16 H -5.816 0.036 -0.297 1.00 . A A . 0 QUA H16 1 1
2 217 1 1 1 QUA HC3 H -0.569 -2.645 -2.099 1.00 . A A . 0 QUA HC3 1 1
2 218 1 1 1 QUA HC5 H -4.972 -3.391 -4.098 1.00 . A A . 0 QUA HC5 1 1
2 219 1 1 1 QUA HC6 H -7.118 -3.604 -3.173 1.00 . A A . 0 QUA HC6 1 1
2 220 1 1 1 QUA HC71 H -7.594 -2.660 -0.940 1.00 . A A . 0 QUA HC71 1 1
2 221 1 1 1 QUA HC8 H -5.625 -1.945 0.556 1.00 . A A . 0 QUA HC8 1 1
2 222 1 1 1 QUA N1 N -3.200 -1.710 -0.178 1.00 . A A . 0 QUA N1 1 1
2 223 1 1 1 QUA O12 O 0.393 -1.531 -0.090 1.00 . A A . 0 QUA O12 1 1
2 224 1 1 1 QUA O15 O -0.990 -3.232 -4.429 1.00 . A A . 0 QUA O15 1 1
2 225 1 1 1 QUA O16 O -6.074 -0.626 -0.943 1.00 . A A . 0 QUA O16 1 1
2 226 1 1 2 ILE C C -5.737 -4.699 2.018 1.00 . A A . 1 ILE C 1 1
2 227 1 1 2 ILE CA C -6.863 -4.263 1.087 1.00 . A A . 1 ILE CA 1 1
2 228 1 1 2 ILE CB C -8.095 -5.164 1.322 1.00 . A A . 1 ILE CB 1 1
2 229 1 1 2 ILE CD1 C -8.981 -7.538 0.993 1.00 . A A . 1 ILE CD1 1 1
2 230 1 1 2 ILE CG1 C -7.878 -6.544 0.690 1.00 . A A . 1 ILE CG1 1 1
2 231 1 1 2 ILE CG2 C -9.345 -4.500 0.759 1.00 . A A . 1 ILE CG2 1 1
2 232 1 1 2 ILE H H -5.487 -4.588 -0.381 1.00 . A A . 1 ILE H 1 1
2 233 1 1 2 ILE HA H -7.137 -3.244 1.324 1.00 . A A . 1 ILE HA 1 1
2 234 1 1 2 ILE HB H -8.229 -5.279 2.388 1.00 . A A . 1 ILE HB 1 1
2 235 1 1 2 ILE HD11 H -9.147 -7.580 2.058 1.00 . A A . 1 ILE HD11 1 1
2 236 1 1 2 ILE HD12 H -8.692 -8.516 0.635 1.00 . A A . 1 ILE HD12 1 1
2 237 1 1 2 ILE HD13 H -9.890 -7.230 0.499 1.00 . A A . 1 ILE HD13 1 1
2 238 1 1 2 ILE HG12 H -7.817 -6.436 -0.382 1.00 . A A . 1 ILE HG12 1 1
2 239 1 1 2 ILE HG13 H -6.950 -6.960 1.057 1.00 . A A . 1 ILE HG13 1 1
2 240 1 1 2 ILE HG21 H -9.417 -3.490 1.138 1.00 . A A . 1 ILE HG21 1 1
2 241 1 1 2 ILE HG22 H -10.218 -5.060 1.060 1.00 . A A . 1 ILE HG22 1 1
2 242 1 1 2 ILE HG23 H -9.286 -4.476 -0.319 1.00 . A A . 1 ILE HG23 1 1
2 243 1 1 2 ILE N N -6.424 -4.307 -0.340 1.00 . A A . 1 ILE N 1 1
2 244 1 1 2 ILE O O -5.800 -4.491 3.230 1.00 . A A . 1 ILE O 1 1
2 245 1 1 3 ALA C C -2.381 -6.043 1.234 1.00 . A A . 2 ALA C 1 1
2 246 1 1 3 ALA CA C -3.534 -5.736 2.182 1.00 . A A . 2 ALA CA 1 1
2 247 1 1 3 ALA CB C -3.856 -6.952 3.037 1.00 . A A . 2 ALA CB 1 1
2 248 1 1 3 ALA H H -4.729 -5.458 0.474 1.00 . A A . 2 ALA H 1 1
2 249 1 1 3 ALA HA H -3.246 -4.928 2.832 1.00 . A A . 2 ALA HA 1 1
2 250 1 1 3 ALA HB1 H -4.657 -6.710 3.719 1.00 . A A . 2 ALA HB1 1 1
2 251 1 1 3 ALA HB2 H -2.978 -7.238 3.598 1.00 . A A . 2 ALA HB2 1 1
2 252 1 1 3 ALA HB3 H -4.159 -7.769 2.400 1.00 . A A . 2 ALA HB3 1 1
2 253 1 1 3 ALA N N -4.704 -5.305 1.436 1.00 . A A . 2 ALA N 1 1
2 254 1 1 3 ALA O O -2.509 -6.879 0.341 1.00 . A A . 2 ALA O 1 1
2 255 1 1 4 DHA C C 0.840 -4.278 0.934 1.00 . A A . 3 DHA C 1 1
2 256 1 1 4 DHA CA C -0.094 -5.304 0.557 1.00 . A A . 3 DHA CA 1 1
2 257 1 1 4 DHA CB C 0.146 -6.085 -0.481 1.00 . A A . 3 DHA CB 1 1
2 258 1 1 4 DHA H H -1.207 -4.836 2.273 1.00 . A A . 3 DHA H 1 1
2 259 1 1 4 DHA HB1 H -0.544 -6.857 -0.744 1.00 . A A . 3 DHA HB1 1 1
2 260 1 1 4 DHA HB2 H 1.049 -5.954 -1.058 1.00 . A A . 3 DHA HB2 1 1
2 261 1 1 4 DHA N N -1.256 -5.360 1.446 1.00 . A A . 3 DHA N 1 1
2 262 1 1 4 DHA O O 0.578 -3.611 1.934 1.00 . A A . 3 DHA O 1 1
2 263 1 1 5 ALA C C 3.482 -2.338 -0.538 1.00 . A A . 4 ALA C 1 1
2 264 1 1 5 ALA CA C 2.981 -3.223 0.596 1.00 . A A . 4 ALA CA 1 1
2 265 1 1 5 ALA CB C 4.066 -4.135 1.122 1.00 . A A . 4 ALA CB 1 1
2 266 1 1 5 ALA H H 1.905 -4.442 -0.738 1.00 . A A . 4 ALA H 1 1
2 267 1 1 5 ALA HA H 2.639 -2.599 1.408 1.00 . A A . 4 ALA HA 1 1
2 268 1 1 5 ALA HB1 H 3.598 -4.966 1.639 1.00 . A A . 4 ALA HB1 1 1
2 269 1 1 5 ALA HB2 H 4.700 -3.591 1.804 1.00 . A A . 4 ALA HB2 1 1
2 270 1 1 5 ALA HB3 H 4.652 -4.511 0.298 1.00 . A A . 4 ALA HB3 1 1
2 271 1 1 5 ALA N N 1.881 -4.048 0.158 1.00 . A A . 4 ALA N 1 1
2 272 1 1 5 ALA O O 4.003 -2.834 -1.537 1.00 . A A . 4 ALA O 1 1
2 273 1 1 6 SER C C 2.617 -0.198 -2.559 1.00 . A A . 5 SER C 1 1
2 274 1 1 6 SER CA C 3.579 -0.048 -1.488 1.00 . A A . 5 SER CA 1 1
2 275 1 1 6 SER CB C 5.036 -0.157 -2.006 1.00 . A A . 5 SER CB 1 1
2 276 1 1 6 SER H H 3.016 -0.691 0.501 1.00 . A A . 5 SER H 1 1
2 277 1 1 6 SER HB2 H 5.176 -1.108 -2.498 1.00 . A A . 5 SER HB2 1 1
2 278 1 1 6 SER HB3 H 5.229 0.641 -2.709 1.00 . A A . 5 SER HB3 1 1
2 279 1 1 6 SER N N 3.316 -1.023 -0.371 1.00 . A A . 5 SER N 1 1
2 280 1 1 7 . C C -0.420 0.671 -4.189 1.00 . A A . 6 BB9 C 1 1
2 281 1 1 7 . CA C 0.844 0.082 -3.813 1.00 . A A . 6 BB9 CA 1 1
2 282 1 1 7 . CB C 1.482 -0.945 -4.570 1.00 . A A . 6 BB9 CB 1 1
2 283 1 1 7 . HB H 1.114 -1.383 -5.479 1.00 . A A . 6 BB9 HB 1 1
2 284 1 1 7 . N N 1.517 0.456 -2.710 1.00 . A A . 6 BB9 N 1 1
2 285 1 1 7 . O O -1.093 0.333 -5.163 1.00 . A A . 6 BB9 O 1 1
2 286 1 1 7 . SG S 2.916 -1.356 -3.800 1.00 . A A . 6 BB9 SG 1 1
2 287 1 1 8 THR C C -2.035 3.723 -3.002 1.00 . A A . 7 THR C 1 1
2 288 1 1 8 THR CA C -2.095 2.253 -3.408 1.00 . A A . 7 THR CA 1 1
2 289 1 1 8 THR CB C -3.065 1.466 -2.495 1.00 . A A . 7 THR CB 1 1
2 290 1 1 8 THR CG2 C -3.074 1.990 -1.063 1.00 . A A . 7 THR CG2 1 1
2 291 1 1 8 THR H H -0.113 2.004 -2.731 1.00 . A A . 7 THR H 1 1
2 292 1 1 8 THR HA H -2.459 2.187 -4.424 1.00 . A A . 7 THR HA 1 1
2 293 1 1 8 THR HB H -2.733 0.436 -2.475 1.00 . A A . 7 THR HB 1 1
2 294 1 1 8 THR HG1 H -4.805 0.657 -2.951 1.00 . A A . 7 THR HG1 1 1
2 295 1 1 8 THR HG21 H -3.559 1.270 -0.421 1.00 . A A . 7 THR HG21 1 1
2 296 1 1 8 THR HG22 H -3.612 2.925 -1.022 1.00 . A A . 7 THR HG22 1 1
2 297 1 1 8 THR HG23 H -2.061 2.142 -0.730 1.00 . A A . 7 THR HG23 1 1
2 298 1 1 8 THR N N -0.771 1.658 -3.370 1.00 . A A . 7 THR N 1 1
2 299 1 1 8 THR O O -1.003 4.202 -2.531 1.00 . A A . 7 THR O 1 1
2 300 1 1 8 THR OG1 O -4.393 1.521 -3.028 1.00 . A A . 7 THR OG1 1 1
2 301 1 1 9 DBU C C -4.135 6.367 -1.944 1.00 . A A . 8 DBU C 1 1
2 302 1 1 9 DBU CA C -3.241 5.887 -3.015 1.00 . A A . 8 DBU CA 1 1
2 303 1 1 9 DBU CB C -2.596 6.773 -3.751 1.00 . A A . 8 DBU CB 1 1
2 304 1 1 9 DBU CG C -1.642 6.388 -4.894 1.00 . A A . 8 DBU CG 1 1
2 305 1 1 9 DBU HG1 H -2.190 5.861 -5.660 1.00 . A A . 8 DBU HG1 1 1
2 306 1 1 9 DBU HG2 H -0.859 5.749 -4.509 1.00 . A A . 8 DBU HG2 1 1
2 307 1 1 9 DBU HG3 H -1.202 7.282 -5.314 1.00 . A A . 8 DBU HG3 1 1
2 308 1 1 9 DBU N N -3.141 4.435 -3.183 1.00 . A A . 8 DBU N 1 1
2 309 1 1 10 . C C -5.953 5.662 1.064 1.00 . A A . 9 DCY C 1 1
2 310 1 1 10 . CA C -5.643 6.364 -0.241 1.00 . A A . 9 DCY CA 1 1
2 311 1 1 10 . CB C -4.891 7.658 0.013 1.00 . A A . 9 DCY CB 1 1
2 312 1 1 10 . HA H -6.566 6.620 -0.725 1.00 . A A . 9 DCY HA 1 1
2 313 1 1 10 . HB2 H -5.564 8.422 0.390 1.00 . A A . 9 DCY HB2 1 1
2 314 1 1 10 . HB3 H -4.063 7.501 0.682 1.00 . A A . 9 DCY HB3 1 1
2 315 1 1 10 . N N -4.855 5.577 -1.195 1.00 . A A . 9 DCY N 1 1
2 316 1 1 10 . O O -6.615 6.270 1.906 1.00 . A A . 9 DCY O 1 1
2 317 1 1 10 . SG S -4.273 8.067 -1.614 1.00 . A A . 9 DCY SG 1 1
2 318 1 1 11 . C C -4.686 3.460 3.342 1.00 . A A . 10 TS9 C 1 1
2 319 1 1 11 . CA C -5.880 3.645 2.427 1.00 . A A . 10 TS9 CA 1 1
2 320 1 1 11 . CB C -6.499 2.266 2.015 1.00 . A A . 10 TS9 CB 1 1
2 321 1 1 11 . CD1 C -8.105 1.314 0.185 1.00 . A A . 10 TS9 CD1 1 1
2 322 1 1 11 . CG1 C -7.248 2.478 0.655 1.00 . A A . 10 TS9 CG1 1 1
2 323 1 1 11 . CG2 C -7.433 1.771 3.073 1.00 . A A . 10 TS9 CG2 1 1
2 324 1 1 11 . H H -4.898 4.029 0.585 1.00 . A A . 10 TS9 H 1 1
2 325 1 1 11 . HA H -6.624 4.211 2.964 1.00 . A A . 10 TS9 HA 1 1
2 326 1 1 11 . HD11 H -9.066 1.355 0.674 1.00 . A A . 10 TS9 HD11 1 1
2 327 1 1 11 . HD12 H -7.615 0.385 0.434 1.00 . A A . 10 TS9 HD12 1 1
2 328 1 1 11 . HD13 H -8.241 1.376 -0.884 1.00 . A A . 10 TS9 HD13 1 1
2 329 1 1 11 . HD2 H -8.623 3.760 0.049 1.00 . A A . 10 TS9 HD2 1 1
2 330 1 1 11 . HG1 H -6.523 2.694 -0.116 1.00 . A A . 10 TS9 HG1 1 1
2 331 1 1 11 . HG21 H -6.936 1.795 4.031 1.00 . A A . 10 TS9 HG21 1 1
2 332 1 1 11 . HG22 H -7.730 0.757 2.848 1.00 . A A . 10 TS9 HG22 1 1
2 333 1 1 11 . HG23 H -8.308 2.404 3.106 1.00 . A A . 10 TS9 HG23 1 1
2 334 1 1 11 . HG3 H -5.776 0.606 1.267 1.00 . A A . 10 TS9 HG3 1 1
2 335 1 1 11 . N N -5.499 4.424 1.249 1.00 . A A . 10 TS9 N 1 1
2 336 1 1 11 . OD2 O -8.088 3.627 0.836 1.00 . A A . 10 TS9 OD2 1 1
2 337 1 1 11 . OG3 O -5.458 1.325 1.820 1.00 . A A . 10 TS9 OG3 1 1
2 338 1 1 12 . C C -1.462 2.137 4.056 1.00 . A A . 11 BB9 C 1 1
2 339 1 1 12 . CA C -2.743 2.809 4.089 1.00 . A A . 11 BB9 CA 1 1
2 340 1 1 12 . CB C -3.183 3.562 5.220 1.00 . A A . 11 BB9 CB 1 1
2 341 1 1 12 . HB H -2.638 3.703 6.128 1.00 . A A . 11 BB9 HB 1 1
2 342 1 1 12 . N N -3.622 2.784 3.065 1.00 . A A . 11 BB9 N 1 1
2 343 1 1 12 . O O -0.641 2.163 4.973 1.00 . A A . 11 BB9 O 1 1
2 344 1 1 12 . SG S -4.702 4.190 4.894 1.00 . A A . 11 BB9 SG 1 1
2 345 1 1 13 THR C C 0.705 1.376 1.457 1.00 . A A . 12 THR C 1 1
2 346 1 1 13 THR CA C 0.004 0.771 2.671 1.00 . A A . 12 THR CA 1 1
2 347 1 1 13 THR CB C -0.210 -0.744 2.499 1.00 . A A . 12 THR CB 1 1
2 348 1 1 13 THR CG2 C -0.754 -1.366 3.776 1.00 . A A . 12 THR CG2 1 1
2 349 1 1 13 THR H H -1.972 1.429 2.250 1.00 . A A . 12 THR H 1 1
2 350 1 1 13 THR HA H 0.632 0.913 3.538 1.00 . A A . 12 THR HA 1 1
2 351 1 1 13 THR HB H 0.732 -1.217 2.255 1.00 . A A . 12 THR HB 1 1
2 352 1 1 13 THR HG21 H -0.931 -2.419 3.617 1.00 . A A . 12 THR HG21 1 1
2 353 1 1 13 THR HG22 H -1.681 -0.881 4.045 1.00 . A A . 12 THR HG22 1 1
2 354 1 1 13 THR HG23 H -0.037 -1.237 4.573 1.00 . A A . 12 THR HG23 1 1
2 355 1 1 13 THR N N -1.258 1.465 2.925 1.00 . A A . 12 THR N 1 1
2 356 1 1 13 THR OG1 O -1.214 -1.015 1.440 1.00 . A A . 12 THR OG1 1 1
2 357 1 1 14 . C C 3.482 1.371 -0.826 1.00 . A A . 13 BB9 C 1 1
2 358 1 1 14 . CA C 2.200 1.696 -0.113 1.00 . A A . 13 BB9 CA 1 1
2 359 1 1 14 . CB C 1.291 2.747 -0.448 1.00 . A A . 13 BB9 CB 1 1
2 360 1 1 14 . HB H 1.408 3.443 -1.267 1.00 . A A . 13 BB9 HB 1 1
2 361 1 1 14 . N N 1.826 0.961 0.960 1.00 . A A . 13 BB9 N 1 1
2 362 1 1 14 . SG S 0.011 2.719 0.642 1.00 . A A . 13 BB9 SG 1 1
2 363 1 1 15 . C C 6.729 1.480 1.082 1.00 . A A . 14 DSN C 1 1
2 364 1 1 15 . CA C 5.878 1.328 -0.180 1.00 . A A . 14 DSN CA 1 1
2 365 1 1 15 . CB C 6.018 -0.042 -0.850 1.00 . A A . 14 DSN CB 1 1
2 366 1 1 15 . H H 4.399 2.442 0.619 1.00 . A A . 14 DSN H 1 1
2 367 1 1 15 . HA H 6.148 2.096 -0.888 1.00 . A A . 14 DSN HA 1 1
2 368 1 1 15 . HB2 H 5.809 -0.820 -0.131 1.00 . A A . 14 DSN HB2 1 1
2 369 1 1 15 . HB3 H 7.022 -0.157 -1.229 1.00 . A A . 14 DSN HB3 1 1
2 370 1 1 15 . N N 4.486 1.544 0.236 1.00 . A A . 14 DSN N 1 1
2 371 1 1 16 . C C 9.902 1.865 2.661 1.00 . A A . 15 BB9 C 1 1
2 372 1 1 16 . CA C 8.492 1.718 2.358 1.00 . A A . 15 BB9 CA 1 1
2 373 1 1 16 . CB C 7.487 1.687 3.373 1.00 . A A . 15 BB9 CB 1 1
2 374 1 1 16 . HB H 7.661 1.766 4.436 1.00 . A A . 15 BB9 HB 1 1
2 375 1 1 16 . N N 8.015 1.599 1.099 1.00 . A A . 15 BB9 N 1 1
2 376 1 1 16 . O O 10.361 1.970 3.797 1.00 . A A . 15 BB9 O 1 1
2 377 1 1 16 . SG S 5.985 1.505 2.632 1.00 . A A . 15 BB9 SG 1 1
2 378 1 1 17 DHA C C 12.633 2.075 0.142 1.00 . A A . 16 DHA C 1 1
2 379 1 1 17 DHA CA C 12.125 2.003 1.502 1.00 . A A . 16 DHA CA 1 1
2 380 1 1 17 DHA CB C 12.942 2.050 2.545 1.00 . A A . 16 DHA CB 1 1
2 381 1 1 17 DHA H H 10.180 1.809 0.706 1.00 . A A . 16 DHA H 1 1
2 382 1 1 17 DHA HB1 H 12.548 1.996 3.547 1.00 . A A . 16 DHA HB1 1 1
2 383 1 1 17 DHA HB2 H 14.007 2.142 2.392 1.00 . A A . 16 DHA HB2 1 1
2 384 1 1 17 DHA N N 10.656 1.881 1.559 1.00 . A A . 16 DHA N 1 1
2 385 1 1 17 DHA O O 11.804 2.027 -0.766 1.00 . A A . 16 DHA O 1 1
2 386 1 1 18 DHA C C 16.074 2.339 -1.256 1.00 . A A . 17 DHA C 1 1
2 387 1 1 18 DHA CA C 14.626 2.287 -1.371 1.00 . A A . 17 DHA CA 1 1
2 388 1 1 18 DHA CB C 14.030 2.329 -2.555 1.00 . A A . 17 DHA CB 1 1
2 389 1 1 18 DHA H H 14.516 2.196 0.734 1.00 . A A . 17 DHA H 1 1
2 390 1 1 18 DHA HB1 H 12.954 2.291 -2.624 1.00 . A A . 17 DHA HB1 1 1
2 391 1 1 18 DHA HB2 H 14.623 2.404 -3.454 1.00 . A A . 17 DHA HB2 1 1
2 392 1 1 18 DHA N N 13.949 2.185 -0.064 1.00 . A A . 17 DHA N 1 1
2 393 1 1 18 DHA O O 16.556 2.295 -0.125 1.00 . A A . 17 DHA O 1 1
2 394 1 1 19 NH2 HN1 H 17.794 2.464 -2.271 1.00 . A A . 18 NH2 HN1 1 1
2 395 1 1 19 NH2 HN2 H 16.383 2.461 -3.230 1.00 . A A . 18 NH2 HN2 1 1
2 396 1 1 19 NH2 N N 16.819 2.430 -2.353 1.00 . A A . 18 NH2 N 1 1
3 397 1 1 1 QUA C10 C -3.928 -2.588 -2.286 1.00 . A A . 0 QUA C10 1 1
3 398 1 1 1 QUA C11 C -0.747 -1.411 0.261 1.00 . A A . 0 QUA C11 1 1
3 399 1 1 1 QUA C13 C -2.270 -3.464 -4.024 1.00 . A A . 0 QUA C13 1 1
3 400 1 1 1 QUA C14 C -2.366 -4.977 -3.900 1.00 . A A . 0 QUA C14 1 1
3 401 1 1 1 QUA C2 C -1.888 -1.816 -0.619 1.00 . A A . 0 QUA C2 1 1
3 402 1 1 1 QUA C3 C -1.570 -2.412 -1.832 1.00 . A A . 0 QUA C3 1 1
3 403 1 1 1 QUA C4 C -2.600 -2.807 -2.685 1.00 . A A . 0 QUA C4 1 1
3 404 1 1 1 QUA C5 C -5.083 -2.973 -3.117 1.00 . A A . 0 QUA C5 1 1
3 405 1 1 1 QUA C6 C -6.280 -3.067 -2.619 1.00 . A A . 0 QUA C6 1 1
3 406 1 1 1 QUA C7 C -6.565 -2.789 -1.139 1.00 . A A . 0 QUA C7 1 1
3 407 1 1 1 QUA C8 C -5.575 -1.729 -0.579 1.00 . A A . 0 QUA C8 1 1
3 408 1 1 1 QUA C9 C -4.151 -1.988 -1.057 1.00 . A A . 0 QUA C9 1 1
3 409 1 1 1 QUA H13 H -2.976 -3.139 -4.771 1.00 . A A . 0 QUA H13 1 1
3 410 1 1 1 QUA H141 H -2.155 -5.431 -4.858 1.00 . A A . 0 QUA H141 1 1
3 411 1 1 1 QUA H142 H -3.361 -5.250 -3.584 1.00 . A A . 0 QUA H142 1 1
3 412 1 1 1 QUA H143 H -1.648 -5.325 -3.172 1.00 . A A . 0 QUA H143 1 1
3 413 1 1 1 QUA H15 H -0.353 -3.843 -4.303 1.00 . A A . 0 QUA H15 1 1
3 414 1 1 1 QUA H16 H -5.447 0.239 -0.578 1.00 . A A . 0 QUA H16 1 1
3 415 1 1 1 QUA HC3 H -0.537 -2.568 -2.111 1.00 . A A . 0 QUA HC3 1 1
3 416 1 1 1 QUA HC5 H -4.935 -3.180 -4.165 1.00 . A A . 0 QUA HC5 1 1
3 417 1 1 1 QUA HC6 H -7.097 -3.351 -3.266 1.00 . A A . 0 QUA HC6 1 1
3 418 1 1 1 QUA HC71 H -7.573 -2.422 -1.026 1.00 . A A . 0 QUA HC71 1 1
3 419 1 1 1 QUA HC8 H -5.604 -1.774 0.499 1.00 . A A . 0 QUA HC8 1 1
3 420 1 1 1 QUA N1 N -3.165 -1.592 -0.205 1.00 . A A . 0 QUA N1 1 1
3 421 1 1 1 QUA O12 O 0.432 -1.501 -0.081 1.00 . A A . 0 QUA O12 1 1
3 422 1 1 1 QUA O15 O -0.950 -3.109 -4.460 1.00 . A A . 0 QUA O15 1 1
3 423 1 1 1 QUA O16 O -6.004 -0.425 -0.989 1.00 . A A . 0 QUA O16 1 1
3 424 1 1 2 ILE C C -5.776 -4.480 1.931 1.00 . A A . 1 ILE C 1 1
3 425 1 1 2 ILE CA C -6.901 -4.063 0.989 1.00 . A A . 1 ILE CA 1 1
3 426 1 1 2 ILE CB C -8.121 -4.979 1.216 1.00 . A A . 1 ILE CB 1 1
3 427 1 1 2 ILE CD1 C -8.952 -7.380 0.942 1.00 . A A . 1 ILE CD1 1 1
3 428 1 1 2 ILE CG1 C -7.860 -6.376 0.636 1.00 . A A . 1 ILE CG1 1 1
3 429 1 1 2 ILE CG2 C -9.365 -4.357 0.592 1.00 . A A . 1 ILE CG2 1 1
3 430 1 1 2 ILE H H -5.519 -4.407 -0.469 1.00 . A A . 1 ILE H 1 1
3 431 1 1 2 ILE HA H -7.190 -3.047 1.220 1.00 . A A . 1 ILE HA 1 1
3 432 1 1 2 ILE HB H -8.288 -5.063 2.279 1.00 . A A . 1 ILE HB 1 1
3 433 1 1 2 ILE HD11 H -9.147 -7.387 2.005 1.00 . A A . 1 ILE HD11 1 1
3 434 1 1 2 ILE HD12 H -8.635 -8.363 0.629 1.00 . A A . 1 ILE HD12 1 1
3 435 1 1 2 ILE HD13 H -9.853 -7.106 0.413 1.00 . A A . 1 ILE HD13 1 1
3 436 1 1 2 ILE HG12 H -7.773 -6.302 -0.437 1.00 . A A . 1 ILE HG12 1 1
3 437 1 1 2 ILE HG13 H -6.935 -6.759 1.041 1.00 . A A . 1 ILE HG13 1 1
3 438 1 1 2 ILE HG21 H -9.269 -4.365 -0.485 1.00 . A A . 1 ILE HG21 1 1
3 439 1 1 2 ILE HG22 H -9.469 -3.340 0.936 1.00 . A A . 1 ILE HG22 1 1
3 440 1 1 2 ILE HG23 H -10.237 -4.926 0.880 1.00 . A A . 1 ILE HG23 1 1
3 441 1 1 2 ILE N N -6.449 -4.103 -0.434 1.00 . A A . 1 ILE N 1 1
3 442 1 1 2 ILE O O -5.803 -4.178 3.124 1.00 . A A . 1 ILE O 1 1
3 443 1 1 3 ALA C C -2.469 -5.936 1.203 1.00 . A A . 2 ALA C 1 1
3 444 1 1 3 ALA CA C -3.627 -5.612 2.138 1.00 . A A . 2 ALA CA 1 1
3 445 1 1 3 ALA CB C -3.967 -6.816 3.000 1.00 . A A . 2 ALA CB 1 1
3 446 1 1 3 ALA H H -4.836 -5.400 0.433 1.00 . A A . 2 ALA H 1 1
3 447 1 1 3 ALA HA H -3.338 -4.801 2.782 1.00 . A A . 2 ALA HA 1 1
3 448 1 1 3 ALA HB1 H -4.790 -6.569 3.655 1.00 . A A . 2 ALA HB1 1 1
3 449 1 1 3 ALA HB2 H -3.105 -7.090 3.591 1.00 . A A . 2 ALA HB2 1 1
3 450 1 1 3 ALA HB3 H -4.247 -7.645 2.367 1.00 . A A . 2 ALA HB3 1 1
3 451 1 1 3 ALA N N -4.787 -5.178 1.379 1.00 . A A . 2 ALA N 1 1
3 452 1 1 3 ALA O O -2.606 -6.759 0.298 1.00 . A A . 2 ALA O 1 1
3 453 1 1 4 DHA C C 0.801 -4.252 0.954 1.00 . A A . 3 DHA C 1 1
3 454 1 1 4 DHA CA C -0.157 -5.249 0.558 1.00 . A A . 3 DHA CA 1 1
3 455 1 1 4 DHA CB C 0.072 -6.027 -0.484 1.00 . A A . 3 DHA CB 1 1
3 456 1 1 4 DHA H H -1.278 -4.767 2.266 1.00 . A A . 3 DHA H 1 1
3 457 1 1 4 DHA HB1 H -0.636 -6.777 -0.761 1.00 . A A . 3 DHA HB1 1 1
3 458 1 1 4 DHA HB2 H 0.984 -5.915 -1.051 1.00 . A A . 3 DHA HB2 1 1
3 459 1 1 4 DHA N N -1.331 -5.283 1.435 1.00 . A A . 3 DHA N 1 1
3 460 1 1 4 DHA O O 0.548 -3.587 1.959 1.00 . A A . 3 DHA O 1 1
3 461 1 1 5 ALA C C 3.510 -2.378 -0.493 1.00 . A A . 4 ALA C 1 1
3 462 1 1 5 ALA CA C 2.970 -3.246 0.638 1.00 . A A . 4 ALA CA 1 1
3 463 1 1 5 ALA CB C 4.022 -4.188 1.179 1.00 . A A . 4 ALA CB 1 1
3 464 1 1 5 ALA H H 1.873 -4.426 -0.713 1.00 . A A . 4 ALA H 1 1
3 465 1 1 5 ALA HA H 2.636 -2.611 1.444 1.00 . A A . 4 ALA HA 1 1
3 466 1 1 5 ALA HB1 H 4.641 -3.672 1.895 1.00 . A A . 4 ALA HB1 1 1
3 467 1 1 5 ALA HB2 H 4.629 -4.554 0.366 1.00 . A A . 4 ALA HB2 1 1
3 468 1 1 5 ALA HB3 H 3.522 -5.022 1.662 1.00 . A A . 4 ALA HB3 1 1
3 469 1 1 5 ALA N N 1.852 -4.039 0.187 1.00 . A A . 4 ALA N 1 1
3 470 1 1 5 ALA O O 4.042 -2.891 -1.477 1.00 . A A . 4 ALA O 1 1
3 471 1 1 6 SER C C 2.675 -0.249 -2.538 1.00 . A A . 5 SER C 1 1
3 472 1 1 6 SER CA C 3.640 -0.097 -1.468 1.00 . A A . 5 SER CA 1 1
3 473 1 1 6 SER CB C 5.096 -0.231 -1.981 1.00 . A A . 5 SER CB 1 1
3 474 1 1 6 SER H H 3.069 -0.711 0.529 1.00 . A A . 5 SER H 1 1
3 475 1 1 6 SER HB2 H 5.226 -1.187 -2.465 1.00 . A A . 5 SER HB2 1 1
3 476 1 1 6 SER HB3 H 5.302 0.559 -2.689 1.00 . A A . 5 SER HB3 1 1
3 477 1 1 6 SER N N 3.363 -1.056 -0.339 1.00 . A A . 5 SER N 1 1
3 478 1 1 7 . C C -0.396 0.574 -4.141 1.00 . A A . 6 BB9 C 1 1
3 479 1 1 7 . CA C 0.886 0.012 -3.777 1.00 . A A . 6 BB9 CA 1 1
3 480 1 1 7 . CB C 1.545 -0.988 -4.554 1.00 . A A . 6 BB9 CB 1 1
3 481 1 1 7 . HB H 1.181 -1.420 -5.468 1.00 . A A . 6 BB9 HB 1 1
3 482 1 1 7 . N N 1.557 0.384 -2.671 1.00 . A A . 6 BB9 N 1 1
3 483 1 1 7 . O O -1.065 0.224 -5.113 1.00 . A A . 6 BB9 O 1 1
3 484 1 1 7 . SG S 2.992 -1.379 -3.799 1.00 . A A . 6 BB9 SG 1 1
3 485 1 1 8 THR C C -2.114 3.583 -3.005 1.00 . A A . 7 THR C 1 1
3 486 1 1 8 THR CA C -2.119 2.092 -3.333 1.00 . A A . 7 THR CA 1 1
3 487 1 1 8 THR CB C -3.022 1.313 -2.346 1.00 . A A . 7 THR CB 1 1
3 488 1 1 8 THR CG2 C -3.060 1.950 -0.959 1.00 . A A . 7 THR CG2 1 1
3 489 1 1 8 THR H H -0.112 1.935 -2.700 1.00 . A A . 7 THR H 1 1
3 490 1 1 8 THR HA H -2.516 1.959 -4.329 1.00 . A A . 7 THR HA 1 1
3 491 1 1 8 THR HB H -2.617 0.315 -2.248 1.00 . A A . 7 THR HB 1 1
3 492 1 1 8 THR HG1 H -4.866 1.978 -2.550 1.00 . A A . 7 THR HG1 1 1
3 493 1 1 8 THR HG21 H -3.677 2.837 -0.983 1.00 . A A . 7 THR HG21 1 1
3 494 1 1 8 THR HG22 H -2.061 2.214 -0.656 1.00 . A A . 7 THR HG22 1 1
3 495 1 1 8 THR HG23 H -3.475 1.245 -0.252 1.00 . A A . 7 THR HG23 1 1
3 496 1 1 8 THR N N -0.769 1.554 -3.319 1.00 . A A . 7 THR N 1 1
3 497 1 1 8 THR O O -1.088 4.136 -2.608 1.00 . A A . 7 THR O 1 1
3 498 1 1 8 THR OG1 O -4.354 1.230 -2.864 1.00 . A A . 7 THR OG1 1 1
3 499 1 1 9 DBU C C -4.331 6.161 -1.998 1.00 . A A . 8 DBU C 1 1
3 500 1 1 9 DBU CA C -3.435 5.680 -3.066 1.00 . A A . 8 DBU CA 1 1
3 501 1 1 9 DBU CB C -2.854 6.561 -3.858 1.00 . A A . 8 DBU CB 1 1
3 502 1 1 9 DBU CG C -1.906 6.172 -5.004 1.00 . A A . 8 DBU CG 1 1
3 503 1 1 9 DBU HG1 H -1.503 7.066 -5.458 1.00 . A A . 8 DBU HG1 1 1
3 504 1 1 9 DBU HG2 H -2.451 5.607 -5.745 1.00 . A A . 8 DBU HG2 1 1
3 505 1 1 9 DBU HG3 H -1.098 5.568 -4.614 1.00 . A A . 8 DBU HG3 1 1
3 506 1 1 9 DBU N N -3.263 4.228 -3.172 1.00 . A A . 8 DBU N 1 1
3 507 1 1 10 . C C -6.066 5.490 1.063 1.00 . A A . 9 DCY C 1 1
3 508 1 1 10 . CA C -5.812 6.156 -0.272 1.00 . A A . 9 DCY CA 1 1
3 509 1 1 10 . CB C -5.116 7.492 -0.078 1.00 . A A . 9 DCY CB 1 1
3 510 1 1 10 . HA H -6.755 6.352 -0.746 1.00 . A A . 9 DCY HA 1 1
3 511 1 1 10 . HB2 H -5.818 8.239 0.277 1.00 . A A . 9 DCY HB2 1 1
3 512 1 1 10 . HB3 H -4.275 7.398 0.586 1.00 . A A . 9 DCY HB3 1 1
3 513 1 1 10 . N N -5.006 5.370 -1.211 1.00 . A A . 9 DCY N 1 1
3 514 1 1 10 . O O -6.716 6.110 1.905 1.00 . A A . 9 DCY O 1 1
3 515 1 1 10 . SG S -4.533 7.865 -1.727 1.00 . A A . 9 DCY SG 1 1
3 516 1 1 11 . C C -4.659 3.419 3.368 1.00 . A A . 10 TS9 C 1 1
3 517 1 1 11 . CA C -5.889 3.526 2.489 1.00 . A A . 10 TS9 CA 1 1
3 518 1 1 11 . CB C -6.469 2.111 2.152 1.00 . A A . 10 TS9 CB 1 1
3 519 1 1 11 . CD1 C -8.159 1.054 0.460 1.00 . A A . 10 TS9 CD1 1 1
3 520 1 1 11 . CG1 C -7.313 2.259 0.840 1.00 . A A . 10 TS9 CG1 1 1
3 521 1 1 11 . CG2 C -7.310 1.606 3.281 1.00 . A A . 10 TS9 CG2 1 1
3 522 1 1 11 . H H -4.994 3.864 0.596 1.00 . A A . 10 TS9 H 1 1
3 523 1 1 11 . HA H -6.634 4.087 3.030 1.00 . A A . 10 TS9 HA 1 1
3 524 1 1 11 . HD11 H -8.437 1.127 -0.580 1.00 . A A . 10 TS9 HD11 1 1
3 525 1 1 11 . HD12 H -9.050 1.036 1.071 1.00 . A A . 10 TS9 HD12 1 1
3 526 1 1 11 . HD13 H -7.593 0.150 0.622 1.00 . A A . 10 TS9 HD13 1 1
3 527 1 1 11 . HD2 H -8.989 3.259 0.547 1.00 . A A . 10 TS9 HD2 1 1
3 528 1 1 11 . HG1 H -6.647 2.473 0.017 1.00 . A A . 10 TS9 HG1 1 1
3 529 1 1 11 . HG21 H -6.755 1.681 4.204 1.00 . A A . 10 TS9 HG21 1 1
3 530 1 1 11 . HG22 H -7.570 0.573 3.102 1.00 . A A . 10 TS9 HG22 1 1
3 531 1 1 11 . HG23 H -8.210 2.198 3.353 1.00 . A A . 10 TS9 HG23 1 1
3 532 1 1 11 . HG3 H -4.866 1.540 1.184 1.00 . A A . 10 TS9 HG3 1 1
3 533 1 1 11 . N N -5.576 4.270 1.271 1.00 . A A . 10 TS9 N 1 1
3 534 1 1 11 . OD2 O -8.176 3.385 1.044 1.00 . A A . 10 TS9 OD2 1 1
3 535 1 1 11 . OG3 O -5.403 1.213 1.910 1.00 . A A . 10 TS9 OG3 1 1
3 536 1 1 12 . C C -1.373 2.228 4.017 1.00 . A A . 11 BB9 C 1 1
3 537 1 1 12 . CA C -2.671 2.862 4.068 1.00 . A A . 11 BB9 CA 1 1
3 538 1 1 12 . CB C -3.095 3.649 5.182 1.00 . A A . 11 BB9 CB 1 1
3 539 1 1 12 . HB H -2.522 3.845 6.062 1.00 . A A . 11 BB9 HB 1 1
3 540 1 1 12 . N N -3.585 2.765 3.081 1.00 . A A . 11 BB9 N 1 1
3 541 1 1 12 . O O -0.521 2.320 4.901 1.00 . A A . 11 BB9 O 1 1
3 542 1 1 12 . SG S -4.643 4.215 4.887 1.00 . A A . 11 BB9 SG 1 1
3 543 1 1 13 THR C C 0.777 1.394 1.447 1.00 . A A . 12 THR C 1 1
3 544 1 1 13 THR CA C 0.065 0.806 2.663 1.00 . A A . 12 THR CA 1 1
3 545 1 1 13 THR CB C -0.169 -0.706 2.500 1.00 . A A . 12 THR CB 1 1
3 546 1 1 13 THR CG2 C -0.724 -1.312 3.779 1.00 . A A . 12 THR CG2 1 1
3 547 1 1 13 THR H H -1.914 1.458 2.248 1.00 . A A . 12 THR H 1 1
3 548 1 1 13 THR HA H 0.692 0.944 3.531 1.00 . A A . 12 THR HA 1 1
3 549 1 1 13 THR HB H 0.767 -1.194 2.259 1.00 . A A . 12 THR HB 1 1
3 550 1 1 13 THR HG21 H 0.003 -1.208 4.571 1.00 . A A . 12 THR HG21 1 1
3 551 1 1 13 THR HG22 H -0.936 -2.359 3.620 1.00 . A A . 12 THR HG22 1 1
3 552 1 1 13 THR HG23 H -1.633 -0.799 4.055 1.00 . A A . 12 THR HG23 1 1
3 553 1 1 13 THR N N -1.189 1.514 2.910 1.00 . A A . 12 THR N 1 1
3 554 1 1 13 THR OG1 O -1.175 -0.966 1.440 1.00 . A A . 12 THR OG1 1 1
3 555 1 1 14 . C C 3.562 1.330 -0.824 1.00 . A A . 13 BB9 C 1 1
3 556 1 1 14 . CA C 2.282 1.680 -0.119 1.00 . A A . 13 BB9 CA 1 1
3 557 1 1 14 . CB C 1.390 2.743 -0.467 1.00 . A A . 13 BB9 CB 1 1
3 558 1 1 14 . HB H 1.521 3.431 -1.289 1.00 . A A . 13 BB9 HB 1 1
3 559 1 1 14 . N N 1.893 0.959 0.956 1.00 . A A . 13 BB9 N 1 1
3 560 1 1 14 . SG S 0.105 2.741 0.619 1.00 . A A . 13 BB9 SG 1 1
3 561 1 1 15 . C C 6.800 1.422 1.095 1.00 . A A . 14 DSN C 1 1
3 562 1 1 15 . CA C 5.953 1.260 -0.168 1.00 . A A . 14 DSN CA 1 1
3 563 1 1 15 . CB C 6.075 -0.118 -0.820 1.00 . A A . 14 DSN CB 1 1
3 564 1 1 15 . H H 4.487 2.402 0.616 1.00 . A A . 14 DSN H 1 1
3 565 1 1 15 . HA H 6.235 2.017 -0.885 1.00 . A A . 14 DSN HA 1 1
3 566 1 1 15 . HB2 H 5.850 -0.885 -0.094 1.00 . A A . 14 DSN HB2 1 1
3 567 1 1 15 . HB3 H 7.079 -0.254 -1.194 1.00 . A A . 14 DSN HB3 1 1
3 568 1 1 15 . N N 4.563 1.499 0.241 1.00 . A A . 14 DSN N 1 1
3 569 1 1 16 . C C 9.971 1.557 2.723 1.00 . A A . 15 BB9 C 1 1
3 570 1 1 16 . CA C 8.560 1.556 2.392 1.00 . A A . 15 BB9 CA 1 1
3 571 1 1 16 . CB C 7.543 1.745 3.378 1.00 . A A . 15 BB9 CB 1 1
3 572 1 1 16 . HB H 7.708 1.901 4.434 1.00 . A A . 15 BB9 HB 1 1
3 573 1 1 16 . N N 8.092 1.380 1.135 1.00 . A A . 15 BB9 N 1 1
3 574 1 1 16 . O O 10.415 1.729 3.857 1.00 . A A . 15 BB9 O 1 1
3 575 1 1 16 . SG S 6.041 1.682 2.617 1.00 . A A . 15 BB9 SG 1 1
3 576 1 1 17 DHA C C 12.764 0.969 0.332 1.00 . A A . 16 DHA C 1 1
3 577 1 1 17 DHA CA C 12.220 1.296 1.642 1.00 . A A . 16 DHA CA 1 1
3 578 1 1 17 DHA CB C 13.015 1.522 2.678 1.00 . A A . 16 DHA CB 1 1
3 579 1 1 17 DHA H H 10.285 1.188 0.806 1.00 . A A . 16 DHA H 1 1
3 580 1 1 17 DHA HB1 H 12.596 1.763 3.642 1.00 . A A . 16 DHA HB1 1 1
3 581 1 1 17 DHA HB2 H 14.087 1.465 2.559 1.00 . A A . 16 DHA HB2 1 1
3 582 1 1 17 DHA N N 10.746 1.338 1.657 1.00 . A A . 16 DHA N 1 1
3 583 1 1 17 DHA O O 11.957 0.774 -0.574 1.00 . A A . 16 DHA O 1 1
3 584 1 1 18 DHA C C 16.250 0.603 -0.926 1.00 . A A . 17 DHA C 1 1
3 585 1 1 18 DHA CA C 14.803 0.578 -1.079 1.00 . A A . 17 DHA CA 1 1
3 586 1 1 18 DHA CB C 14.243 0.292 -2.245 1.00 . A A . 17 DHA CB 1 1
3 587 1 1 18 DHA H H 14.636 1.077 0.964 1.00 . A A . 17 DHA H 1 1
3 588 1 1 18 DHA HB1 H 13.169 0.277 -2.342 1.00 . A A . 17 DHA HB1 1 1
3 589 1 1 18 DHA HB2 H 14.862 0.072 -3.102 1.00 . A A . 17 DHA HB2 1 1
3 590 1 1 18 DHA N N 14.090 0.897 0.172 1.00 . A A . 17 DHA N 1 1
3 591 1 1 18 DHA O O 16.698 0.876 0.188 1.00 . A A . 17 DHA O 1 1
3 592 1 1 19 NH2 HN1 H 18.001 0.355 -1.861 1.00 . A A . 18 NH2 HN1 1 1
3 593 1 1 19 NH2 HN2 H 16.618 0.126 -2.834 1.00 . A A . 18 NH2 HN2 1 1
3 594 1 1 19 NH2 N N 17.027 0.336 -1.970 1.00 . A A . 18 NH2 N 1 1
4 595 1 1 1 QUA C10 C -3.978 -2.703 -2.234 1.00 . A A . 0 QUA C10 1 1
4 596 1 1 1 QUA C11 C -0.799 -1.449 0.276 1.00 . A A . 0 QUA C11 1 1
4 597 1 1 1 QUA C13 C -2.323 -3.500 -4.012 1.00 . A A . 0 QUA C13 1 1
4 598 1 1 1 QUA C14 C -2.403 -5.016 -3.918 1.00 . A A . 0 QUA C14 1 1
4 599 1 1 1 QUA C2 C -1.939 -1.881 -0.592 1.00 . A A . 0 QUA C2 1 1
4 600 1 1 1 QUA C3 C -1.619 -2.450 -1.818 1.00 . A A . 0 QUA C3 1 1
4 601 1 1 1 QUA C4 C -2.651 -2.871 -2.658 1.00 . A A . 0 QUA C4 1 1
4 602 1 1 1 QUA C5 C -5.132 -3.119 -3.049 1.00 . A A . 0 QUA C5 1 1
4 603 1 1 1 QUA C6 C -6.319 -3.253 -2.535 1.00 . A A . 0 QUA C6 1 1
4 604 1 1 1 QUA C7 C -6.594 -2.994 -1.048 1.00 . A A . 0 QUA C7 1 1
4 605 1 1 1 QUA C8 C -5.623 -1.920 -0.486 1.00 . A A . 0 QUA C8 1 1
4 606 1 1 1 QUA C9 C -4.199 -2.125 -0.993 1.00 . A A . 0 QUA C9 1 1
4 607 1 1 1 QUA H13 H -3.038 -3.167 -4.748 1.00 . A A . 0 QUA H13 1 1
4 608 1 1 1 QUA H141 H -1.689 -5.370 -3.189 1.00 . A A . 0 QUA H141 1 1
4 609 1 1 1 QUA H142 H -2.178 -5.449 -4.882 1.00 . A A . 0 QUA H142 1 1
4 610 1 1 1 QUA H143 H -3.399 -5.306 -3.617 1.00 . A A . 0 QUA H143 1 1
4 611 1 1 1 QUA H15 H -0.775 -3.626 -5.231 1.00 . A A . 0 QUA H15 1 1
4 612 1 1 1 QUA H16 H -5.360 -0.002 -0.864 1.00 . A A . 0 QUA H16 1 1
4 613 1 1 1 QUA HC3 H -0.588 -2.568 -2.115 1.00 . A A . 0 QUA HC3 1 1
4 614 1 1 1 QUA HC5 H -4.994 -3.314 -4.101 1.00 . A A . 0 QUA HC5 1 1
4 615 1 1 1 QUA HC6 H -7.135 -3.560 -3.174 1.00 . A A . 0 QUA HC6 1 1
4 616 1 1 1 QUA HC71 H -7.607 -2.649 -0.923 1.00 . A A . 0 QUA HC71 1 1
4 617 1 1 1 QUA HC8 H -5.630 -1.986 0.592 1.00 . A A . 0 QUA HC8 1 1
4 618 1 1 1 QUA N1 N -3.213 -1.706 -0.154 1.00 . A A . 0 QUA N1 1 1
4 619 1 1 1 QUA O12 O 0.377 -1.498 -0.082 1.00 . A A . 0 QUA O12 1 1
4 620 1 1 1 QUA O15 O -1.011 -3.122 -4.449 1.00 . A A . 0 QUA O15 1 1
4 621 1 1 1 QUA O16 O -6.095 -0.620 -0.860 1.00 . A A . 0 QUA O16 1 1
4 622 1 1 2 ILE C C -5.725 -4.647 2.001 1.00 . A A . 1 ILE C 1 1
4 623 1 1 2 ILE CA C -6.882 -4.288 1.074 1.00 . A A . 1 ILE CA 1 1
4 624 1 1 2 ILE CB C -8.055 -5.260 1.325 1.00 . A A . 1 ILE CB 1 1
4 625 1 1 2 ILE CD1 C -8.746 -7.708 1.099 1.00 . A A . 1 ILE CD1 1 1
4 626 1 1 2 ILE CG1 C -7.764 -6.628 0.694 1.00 . A A . 1 ILE CG1 1 1
4 627 1 1 2 ILE CG2 C -9.347 -4.674 0.773 1.00 . A A . 1 ILE CG2 1 1
4 628 1 1 2 ILE H H -5.515 -4.604 -0.405 1.00 . A A . 1 ILE H 1 1
4 629 1 1 2 ILE HA H -7.216 -3.286 1.306 1.00 . A A . 1 ILE HA 1 1
4 630 1 1 2 ILE HB H -8.171 -5.381 2.391 1.00 . A A . 1 ILE HB 1 1
4 631 1 1 2 ILE HD11 H -8.784 -7.773 2.176 1.00 . A A . 1 ILE HD11 1 1
4 632 1 1 2 ILE HD12 H -8.426 -8.656 0.692 1.00 . A A . 1 ILE HD12 1 1
4 633 1 1 2 ILE HD13 H -9.728 -7.465 0.718 1.00 . A A . 1 ILE HD13 1 1
4 634 1 1 2 ILE HG12 H -7.802 -6.536 -0.382 1.00 . A A . 1 ILE HG12 1 1
4 635 1 1 2 ILE HG13 H -6.776 -6.950 0.986 1.00 . A A . 1 ILE HG13 1 1
4 636 1 1 2 ILE HG21 H -10.178 -5.308 1.047 1.00 . A A . 1 ILE HG21 1 1
4 637 1 1 2 ILE HG22 H -9.283 -4.610 -0.302 1.00 . A A . 1 ILE HG22 1 1
4 638 1 1 2 ILE HG23 H -9.498 -3.686 1.184 1.00 . A A . 1 ILE HG23 1 1
4 639 1 1 2 ILE N N -6.449 -4.313 -0.355 1.00 . A A . 1 ILE N 1 1
4 640 1 1 2 ILE O O -5.747 -4.335 3.192 1.00 . A A . 1 ILE O 1 1
4 641 1 1 3 ALA C C -2.381 -6.003 1.231 1.00 . A A . 2 ALA C 1 1
4 642 1 1 3 ALA CA C -3.528 -5.685 2.183 1.00 . A A . 2 ALA CA 1 1
4 643 1 1 3 ALA CB C -3.814 -6.873 3.087 1.00 . A A . 2 ALA CB 1 1
4 644 1 1 3 ALA H H -4.769 -5.534 0.494 1.00 . A A . 2 ALA H 1 1
4 645 1 1 3 ALA HA H -3.248 -4.847 2.797 1.00 . A A . 2 ALA HA 1 1
4 646 1 1 3 ALA HB1 H -4.603 -6.616 3.779 1.00 . A A . 2 ALA HB1 1 1
4 647 1 1 3 ALA HB2 H -2.921 -7.130 3.637 1.00 . A A . 2 ALA HB2 1 1
4 648 1 1 3 ALA HB3 H -4.122 -7.715 2.486 1.00 . A A . 2 ALA HB3 1 1
4 649 1 1 3 ALA N N -4.716 -5.305 1.439 1.00 . A A . 2 ALA N 1 1
4 650 1 1 3 ALA O O -2.514 -6.855 0.353 1.00 . A A . 2 ALA O 1 1
4 651 1 1 4 DHA C C 0.851 -4.255 0.902 1.00 . A A . 3 DHA C 1 1
4 652 1 1 4 DHA CA C -0.106 -5.258 0.517 1.00 . A A . 3 DHA CA 1 1
4 653 1 1 4 DHA CB C 0.104 -6.025 -0.538 1.00 . A A . 3 DHA CB 1 1
4 654 1 1 4 DHA H H -1.201 -4.781 2.242 1.00 . A A . 3 DHA H 1 1
4 655 1 1 4 DHA HB1 H -0.604 -6.780 -0.806 1.00 . A A . 3 DHA HB1 1 1
4 656 1 1 4 DHA HB2 H 1.002 -5.900 -1.126 1.00 . A A . 3 DHA HB2 1 1
4 657 1 1 4 DHA N N -1.258 -5.311 1.421 1.00 . A A . 3 DHA N 1 1
4 658 1 1 4 DHA O O 0.612 -3.603 1.917 1.00 . A A . 3 DHA O 1 1
4 659 1 1 5 ALA C C 3.531 -2.346 -0.547 1.00 . A A . 4 ALA C 1 1
4 660 1 1 5 ALA CA C 3.016 -3.249 0.568 1.00 . A A . 4 ALA CA 1 1
4 661 1 1 5 ALA CB C 4.080 -4.206 1.053 1.00 . A A . 4 ALA CB 1 1
4 662 1 1 5 ALA H H 1.888 -4.393 -0.790 1.00 . A A . 4 ALA H 1 1
4 663 1 1 5 ALA HA H 2.701 -2.639 1.401 1.00 . A A . 4 ALA HA 1 1
4 664 1 1 5 ALA HB1 H 4.637 -4.583 0.209 1.00 . A A . 4 ALA HB1 1 1
4 665 1 1 5 ALA HB2 H 3.594 -5.034 1.559 1.00 . A A . 4 ALA HB2 1 1
4 666 1 1 5 ALA HB3 H 4.744 -3.700 1.736 1.00 . A A . 4 ALA HB3 1 1
4 667 1 1 5 ALA N N 1.886 -4.028 0.119 1.00 . A A . 4 ALA N 1 1
4 668 1 1 5 ALA O O 4.074 -2.827 -1.541 1.00 . A A . 4 ALA O 1 1
4 669 1 1 6 SER C C 2.651 -0.202 -2.551 1.00 . A A . 5 SER C 1 1
4 670 1 1 6 SER CA C 3.608 -0.045 -1.476 1.00 . A A . 5 SER CA 1 1
4 671 1 1 6 SER CB C 5.069 -0.132 -1.986 1.00 . A A . 5 SER CB 1 1
4 672 1 1 6 SER H H 3.045 -0.712 0.506 1.00 . A A . 5 SER H 1 1
4 673 1 1 6 SER HB2 H 5.224 -1.076 -2.486 1.00 . A A . 5 SER HB2 1 1
4 674 1 1 6 SER HB3 H 5.257 0.676 -2.679 1.00 . A A . 5 SER HB3 1 1
4 675 1 1 6 SER N N 3.351 -1.032 -0.368 1.00 . A A . 5 SER N 1 1
4 676 1 1 7 . C C -0.405 0.621 -4.170 1.00 . A A . 6 BB9 C 1 1
4 677 1 1 7 . CA C 0.872 0.055 -3.801 1.00 . A A . 6 BB9 CA 1 1
4 678 1 1 7 . CB C 1.532 -0.949 -4.570 1.00 . A A . 6 BB9 CB 1 1
4 679 1 1 7 . HB H 1.173 -1.384 -5.484 1.00 . A A . 6 BB9 HB 1 1
4 680 1 1 7 . N N 1.536 0.431 -2.693 1.00 . A A . 6 BB9 N 1 1
4 681 1 1 7 . O O -1.073 0.277 -5.146 1.00 . A A . 6 BB9 O 1 1
4 682 1 1 7 . SG S 2.975 -1.338 -3.806 1.00 . A A . 6 BB9 SG 1 1
4 683 1 1 8 THR C C -2.043 3.660 -3.010 1.00 . A A . 7 THR C 1 1
4 684 1 1 8 THR CA C -2.102 2.183 -3.391 1.00 . A A . 7 THR CA 1 1
4 685 1 1 8 THR CB C -3.076 1.406 -2.469 1.00 . A A . 7 THR CB 1 1
4 686 1 1 8 THR CG2 C -3.232 2.050 -1.093 1.00 . A A . 7 THR CG2 1 1
4 687 1 1 8 THR H H -0.128 1.940 -2.694 1.00 . A A . 7 THR H 1 1
4 688 1 1 8 THR HA H -2.462 2.103 -4.408 1.00 . A A . 7 THR HA 1 1
4 689 1 1 8 THR HB H -2.674 0.410 -2.333 1.00 . A A . 7 THR HB 1 1
4 690 1 1 8 THR HG1 H -4.381 0.540 -3.668 1.00 . A A . 7 THR HG1 1 1
4 691 1 1 8 THR HG21 H -3.836 2.942 -1.178 1.00 . A A . 7 THR HG21 1 1
4 692 1 1 8 THR HG22 H -2.263 2.309 -0.702 1.00 . A A . 7 THR HG22 1 1
4 693 1 1 8 THR HG23 H -3.714 1.353 -0.424 1.00 . A A . 7 THR HG23 1 1
4 694 1 1 8 THR N N -0.775 1.595 -3.344 1.00 . A A . 7 THR N 1 1
4 695 1 1 8 THR O O -1.010 4.149 -2.552 1.00 . A A . 7 THR O 1 1
4 696 1 1 8 THR OG1 O -4.361 1.308 -3.092 1.00 . A A . 7 THR OG1 1 1
4 697 1 1 9 DBU C C -4.132 6.316 -1.975 1.00 . A A . 8 DBU C 1 1
4 698 1 1 9 DBU CA C -3.251 5.821 -3.050 1.00 . A A . 8 DBU CA 1 1
4 699 1 1 9 DBU CB C -2.619 6.694 -3.809 1.00 . A A . 8 DBU CB 1 1
4 700 1 1 9 DBU CG C -1.679 6.291 -4.958 1.00 . A A . 8 DBU CG 1 1
4 701 1 1 9 DBU HG1 H -1.218 7.173 -5.373 1.00 . A A . 8 DBU HG1 1 1
4 702 1 1 9 DBU HG2 H -2.246 5.785 -5.725 1.00 . A A . 8 DBU HG2 1 1
4 703 1 1 9 DBU HG3 H -0.913 5.625 -4.579 1.00 . A A . 8 DBU HG3 1 1
4 704 1 1 9 DBU N N -3.151 4.367 -3.196 1.00 . A A . 8 DBU N 1 1
4 705 1 1 10 . C C -5.886 5.653 1.076 1.00 . A A . 9 DCY C 1 1
4 706 1 1 10 . CA C -5.611 6.332 -0.250 1.00 . A A . 9 DCY CA 1 1
4 707 1 1 10 . CB C -4.873 7.643 -0.038 1.00 . A A . 9 DCY CB 1 1
4 708 1 1 10 . HA H -6.547 6.563 -0.722 1.00 . A A . 9 DCY HA 1 1
4 709 1 1 10 . HB2 H -5.552 8.407 0.330 1.00 . A A . 9 DCY HB2 1 1
4 710 1 1 10 . HB3 H -4.035 7.514 0.623 1.00 . A A . 9 DCY HB3 1 1
4 711 1 1 10 . N N -4.830 5.535 -1.198 1.00 . A A . 9 DCY N 1 1
4 712 1 1 10 . O O -6.427 6.315 1.963 1.00 . A A . 9 DCY O 1 1
4 713 1 1 10 . SG S -4.284 8.021 -1.682 1.00 . A A . 9 DCY SG 1 1
4 714 1 1 11 . C C -4.706 3.452 3.333 1.00 . A A . 10 TS9 C 1 1
4 715 1 1 11 . CA C -5.907 3.627 2.423 1.00 . A A . 10 TS9 CA 1 1
4 716 1 1 11 . CB C -6.539 2.246 2.043 1.00 . A A . 10 TS9 CB 1 1
4 717 1 1 11 . CD1 C -8.221 1.302 0.275 1.00 . A A . 10 TS9 CD1 1 1
4 718 1 1 11 . CG1 C -7.309 2.446 0.693 1.00 . A A . 10 TS9 CG1 1 1
4 719 1 1 11 . CG2 C -7.457 1.773 3.126 1.00 . A A . 10 TS9 CG2 1 1
4 720 1 1 11 . H H -5.012 3.938 0.524 1.00 . A A . 10 TS9 H 1 1
4 721 1 1 11 . HA H -6.643 4.211 2.954 1.00 . A A . 10 TS9 HA 1 1
4 722 1 1 11 . HD11 H -7.722 0.361 0.447 1.00 . A A . 10 TS9 HD11 1 1
4 723 1 1 11 . HD12 H -8.458 1.399 -0.774 1.00 . A A . 10 TS9 HD12 1 1
4 724 1 1 11 . HD13 H -9.132 1.340 0.853 1.00 . A A . 10 TS9 HD13 1 1
4 725 1 1 11 . HD2 H -8.945 3.402 1.246 1.00 . A A . 10 TS9 HD2 1 1
4 726 1 1 11 . HG1 H -6.593 2.609 -0.100 1.00 . A A . 10 TS9 HG1 1 1
4 727 1 1 11 . HG21 H -6.946 1.817 4.076 1.00 . A A . 10 TS9 HG21 1 1
4 728 1 1 11 . HG22 H -7.756 0.755 2.926 1.00 . A A . 10 TS9 HG22 1 1
4 729 1 1 11 . HG23 H -8.332 2.406 3.159 1.00 . A A . 10 TS9 HG23 1 1
4 730 1 1 11 . HG3 H -5.757 0.462 2.243 1.00 . A A . 10 TS9 HG3 1 1
4 731 1 1 11 . N N -5.533 4.380 1.227 1.00 . A A . 10 TS9 N 1 1
4 732 1 1 11 . OD2 O -8.100 3.631 0.853 1.00 . A A . 10 TS9 OD2 1 1
4 733 1 1 11 . OG3 O -5.507 1.298 1.845 1.00 . A A . 10 TS9 OG3 1 1
4 734 1 1 12 . C C -1.473 2.146 4.044 1.00 . A A . 11 BB9 C 1 1
4 735 1 1 12 . CA C -2.757 2.813 4.075 1.00 . A A . 11 BB9 CA 1 1
4 736 1 1 12 . CB C -3.194 3.576 5.202 1.00 . A A . 11 BB9 CB 1 1
4 737 1 1 12 . HB H -2.644 3.728 6.106 1.00 . A A . 11 BB9 HB 1 1
4 738 1 1 12 . N N -3.641 2.777 3.057 1.00 . A A . 11 BB9 N 1 1
4 739 1 1 12 . O O -0.649 2.183 4.960 1.00 . A A . 11 BB9 O 1 1
4 740 1 1 12 . SG S -4.715 4.197 4.878 1.00 . A A . 11 BB9 SG 1 1
4 741 1 1 13 THR C C 0.691 1.359 1.447 1.00 . A A . 12 THR C 1 1
4 742 1 1 13 THR CA C -0.006 0.770 2.671 1.00 . A A . 12 THR CA 1 1
4 743 1 1 13 THR CB C -0.216 -0.748 2.517 1.00 . A A . 12 THR CB 1 1
4 744 1 1 13 THR CG2 C -0.751 -1.359 3.802 1.00 . A A . 12 THR CG2 1 1
4 745 1 1 13 THR H H -1.982 1.425 2.244 1.00 . A A . 12 THR H 1 1
4 746 1 1 13 THR HA H 0.625 0.923 3.534 1.00 . A A . 12 THR HA 1 1
4 747 1 1 13 THR HB H 0.724 -1.221 2.271 1.00 . A A . 12 THR HB 1 1
4 748 1 1 13 THR HG21 H -1.678 -0.873 4.072 1.00 . A A . 12 THR HG21 1 1
4 749 1 1 13 THR HG22 H -0.029 -1.223 4.592 1.00 . A A . 12 THR HG22 1 1
4 750 1 1 13 THR HG23 H -0.929 -2.414 3.652 1.00 . A A . 12 THR HG23 1 1
4 751 1 1 13 THR N N -1.268 1.465 2.919 1.00 . A A . 12 THR N 1 1
4 752 1 1 13 THR OG1 O -1.226 -1.028 1.466 1.00 . A A . 12 THR OG1 1 1
4 753 1 1 14 . C C 3.492 1.366 -0.806 1.00 . A A . 13 BB9 C 1 1
4 754 1 1 14 . CA C 2.193 1.676 -0.116 1.00 . A A . 13 BB9 CA 1 1
4 755 1 1 14 . CB C 1.258 2.689 -0.493 1.00 . A A . 13 BB9 CB 1 1
4 756 1 1 14 . HB H 1.363 3.364 -1.330 1.00 . A A . 13 BB9 HB 1 1
4 757 1 1 14 . N N 1.829 0.963 0.974 1.00 . A A . 13 BB9 N 1 1
4 758 1 1 14 . SG S -0.034 2.656 0.584 1.00 . A A . 13 BB9 SG 1 1
4 759 1 1 15 . C C 6.708 1.488 1.139 1.00 . A A . 14 DSN C 1 1
4 760 1 1 15 . CA C 5.874 1.343 -0.130 1.00 . A A . 14 DSN CA 1 1
4 761 1 1 15 . CB C 6.040 -0.014 -0.820 1.00 . A A . 14 DSN CB 1 1
4 762 1 1 15 . H H 4.371 2.420 0.674 1.00 . A A . 14 DSN H 1 1
4 763 1 1 15 . HA H 6.139 2.126 -0.824 1.00 . A A . 14 DSN HA 1 1
4 764 1 1 15 . HB2 H 5.841 -0.806 -0.114 1.00 . A A . 14 DSN HB2 1 1
4 765 1 1 15 . HB3 H 7.050 -0.107 -1.193 1.00 . A A . 14 DSN HB3 1 1
4 766 1 1 15 . N N 4.474 1.531 0.276 1.00 . A A . 14 DSN N 1 1
4 767 1 1 16 . C C 9.859 1.431 2.800 1.00 . A A . 15 BB9 C 1 1
4 768 1 1 16 . CA C 8.457 1.532 2.455 1.00 . A A . 15 BB9 CA 1 1
4 769 1 1 16 . CB C 7.446 1.840 3.419 1.00 . A A . 15 BB9 CB 1 1
4 770 1 1 16 . HB H 7.612 2.024 4.470 1.00 . A A . 15 BB9 HB 1 1
4 771 1 1 16 . N N 7.990 1.346 1.201 1.00 . A A . 15 BB9 N 1 1
4 772 1 1 16 . O O 10.312 1.600 3.932 1.00 . A A . 15 BB9 O 1 1
4 773 1 1 16 . SG S 5.954 1.869 2.638 1.00 . A A . 15 BB9 SG 1 1
4 774 1 1 17 DHA C C 12.599 0.571 0.430 1.00 . A A . 16 DHA C 1 1
4 775 1 1 17 DHA CA C 12.082 0.953 1.735 1.00 . A A . 16 DHA CA 1 1
4 776 1 1 17 DHA CB C 12.891 1.117 2.772 1.00 . A A . 16 DHA CB 1 1
4 777 1 1 17 DHA H H 10.148 0.998 0.892 1.00 . A A . 16 DHA H 1 1
4 778 1 1 17 DHA HB1 H 12.492 1.401 3.732 1.00 . A A . 16 DHA HB1 1 1
4 779 1 1 17 DHA HB2 H 13.953 0.966 2.655 1.00 . A A . 16 DHA HB2 1 1
4 780 1 1 17 DHA N N 10.617 1.125 1.744 1.00 . A A . 16 DHA N 1 1
4 781 1 1 17 DHA O O 11.778 0.443 -0.479 1.00 . A A . 16 DHA O 1 1
4 782 1 1 18 DHA C C 16.019 -0.238 -0.798 1.00 . A A . 17 DHA C 1 1
4 783 1 1 18 DHA CA C 14.599 0.012 -0.980 1.00 . A A . 17 DHA CA 1 1
4 784 1 1 18 DHA CB C 14.034 -0.090 -2.174 1.00 . A A . 17 DHA CB 1 1
4 785 1 1 18 DHA H H 14.467 0.471 1.075 1.00 . A A . 17 DHA H 1 1
4 786 1 1 18 DHA HB1 H 12.979 0.098 -2.294 1.00 . A A . 17 DHA HB1 1 1
4 787 1 1 18 DHA HB2 H 14.632 -0.364 -3.030 1.00 . A A . 17 DHA HB2 1 1
4 788 1 1 18 DHA N N 13.911 0.372 0.273 1.00 . A A . 17 DHA N 1 1
4 789 1 1 18 DHA O O 16.473 -0.126 0.341 1.00 . A A . 17 DHA O 1 1
4 790 1 1 19 NH2 HN1 H 17.725 -0.740 -1.715 1.00 . A A . 18 NH2 HN1 1 1
4 791 1 1 19 NH2 HN2 H 16.354 -0.648 -2.728 1.00 . A A . 18 NH2 HN2 1 1
4 792 1 1 19 NH2 N N 16.768 -0.573 -1.843 1.00 . A A . 18 NH2 N 1 1
5 793 1 1 1 QUA C10 C -3.958 -2.725 -2.255 1.00 . A A . 0 QUA C10 1 1
5 794 1 1 1 QUA C11 C -0.779 -1.454 0.246 1.00 . A A . 0 QUA C11 1 1
5 795 1 1 1 QUA C13 C -2.302 -3.564 -4.011 1.00 . A A . 0 QUA C13 1 1
5 796 1 1 1 QUA C14 C -2.380 -5.079 -3.887 1.00 . A A . 0 QUA C14 1 1
5 797 1 1 1 QUA C2 C -1.920 -1.892 -0.618 1.00 . A A . 0 QUA C2 1 1
5 798 1 1 1 QUA C3 C -1.601 -2.485 -1.832 1.00 . A A . 0 QUA C3 1 1
5 799 1 1 1 QUA C4 C -2.632 -2.911 -2.670 1.00 . A A . 0 QUA C4 1 1
5 800 1 1 1 QUA C5 C -5.112 -3.144 -3.069 1.00 . A A . 0 QUA C5 1 1
5 801 1 1 1 QUA C6 C -6.300 -3.267 -2.557 1.00 . A A . 0 QUA C6 1 1
5 802 1 1 1 QUA C7 C -6.577 -2.988 -1.075 1.00 . A A . 0 QUA C7 1 1
5 803 1 1 1 QUA C8 C -5.606 -1.903 -0.529 1.00 . A A . 0 QUA C8 1 1
5 804 1 1 1 QUA C9 C -4.182 -2.125 -1.026 1.00 . A A . 0 QUA C9 1 1
5 805 1 1 1 QUA H13 H -3.017 -3.247 -4.753 1.00 . A A . 0 QUA H13 1 1
5 806 1 1 1 QUA H141 H -1.666 -5.417 -3.151 1.00 . A A . 0 QUA H141 1 1
5 807 1 1 1 QUA H142 H -2.155 -5.529 -4.843 1.00 . A A . 0 QUA H142 1 1
5 808 1 1 1 QUA H143 H -3.375 -5.365 -3.580 1.00 . A A . 0 QUA H143 1 1
5 809 1 1 1 QUA H15 H -0.837 -3.547 -5.333 1.00 . A A . 0 QUA H15 1 1
5 810 1 1 1 QUA H16 H -6.071 -0.553 -1.889 1.00 . A A . 0 QUA H16 1 1
5 811 1 1 1 QUA HC3 H -0.569 -2.615 -2.122 1.00 . A A . 0 QUA HC3 1 1
5 812 1 1 1 QUA HC5 H -4.971 -3.352 -4.118 1.00 . A A . 0 QUA HC5 1 1
5 813 1 1 1 QUA HC6 H -7.116 -3.575 -3.194 1.00 . A A . 0 QUA HC6 1 1
5 814 1 1 1 QUA HC71 H -7.592 -2.643 -0.954 1.00 . A A . 0 QUA HC71 1 1
5 815 1 1 1 QUA HC8 H -5.619 -1.949 0.549 1.00 . A A . 0 QUA HC8 1 1
5 816 1 1 1 QUA N1 N -3.195 -1.700 -0.188 1.00 . A A . 0 QUA N1 1 1
5 817 1 1 1 QUA O12 O 0.398 -1.526 -0.106 1.00 . A A . 0 QUA O12 1 1
5 818 1 1 1 QUA O15 O -0.990 -3.192 -4.454 1.00 . A A . 0 QUA O15 1 1
5 819 1 1 1 QUA O16 O -6.072 -0.611 -0.931 1.00 . A A . 0 QUA O16 1 1
5 820 1 1 2 ILE C C -5.726 -4.607 2.002 1.00 . A A . 1 ILE C 1 1
5 821 1 1 2 ILE CA C -6.874 -4.257 1.062 1.00 . A A . 1 ILE CA 1 1
5 822 1 1 2 ILE CB C -8.046 -5.230 1.306 1.00 . A A . 1 ILE CB 1 1
5 823 1 1 2 ILE CD1 C -8.736 -7.684 1.113 1.00 . A A . 1 ILE CD1 1 1
5 824 1 1 2 ILE CG1 C -7.705 -6.628 0.771 1.00 . A A . 1 ILE CG1 1 1
5 825 1 1 2 ILE CG2 C -9.314 -4.697 0.655 1.00 . A A . 1 ILE CG2 1 1
5 826 1 1 2 ILE H H -5.488 -4.577 -0.399 1.00 . A A . 1 ILE H 1 1
5 827 1 1 2 ILE HA H -7.212 -3.254 1.282 1.00 . A A . 1 ILE HA 1 1
5 828 1 1 2 ILE HB H -8.217 -5.293 2.370 1.00 . A A . 1 ILE HB 1 1
5 829 1 1 2 ILE HD11 H -8.366 -8.656 0.820 1.00 . A A . 1 ILE HD11 1 1
5 830 1 1 2 ILE HD12 H -9.655 -7.475 0.585 1.00 . A A . 1 ILE HD12 1 1
5 831 1 1 2 ILE HD13 H -8.920 -7.675 2.177 1.00 . A A . 1 ILE HD13 1 1
5 832 1 1 2 ILE HG12 H -7.624 -6.583 -0.305 1.00 . A A . 1 ILE HG12 1 1
5 833 1 1 2 ILE HG13 H -6.758 -6.945 1.184 1.00 . A A . 1 ILE HG13 1 1
5 834 1 1 2 ILE HG21 H -10.154 -5.311 0.940 1.00 . A A . 1 ILE HG21 1 1
5 835 1 1 2 ILE HG22 H -9.202 -4.716 -0.420 1.00 . A A . 1 ILE HG22 1 1
5 836 1 1 2 ILE HG23 H -9.484 -3.680 0.978 1.00 . A A . 1 ILE HG23 1 1
5 837 1 1 2 ILE N N -6.426 -4.295 -0.362 1.00 . A A . 1 ILE N 1 1
5 838 1 1 2 ILE O O -5.756 -4.285 3.190 1.00 . A A . 1 ILE O 1 1
5 839 1 1 3 ALA C C -2.387 -5.983 1.263 1.00 . A A . 2 ALA C 1 1
5 840 1 1 3 ALA CA C -3.536 -5.658 2.208 1.00 . A A . 2 ALA CA 1 1
5 841 1 1 3 ALA CB C -3.840 -6.846 3.105 1.00 . A A . 2 ALA CB 1 1
5 842 1 1 3 ALA H H -4.757 -5.495 0.507 1.00 . A A . 2 ALA H 1 1
5 843 1 1 3 ALA HA H -3.256 -4.824 2.826 1.00 . A A . 2 ALA HA 1 1
5 844 1 1 3 ALA HB1 H -4.649 -6.595 3.775 1.00 . A A . 2 ALA HB1 1 1
5 845 1 1 3 ALA HB2 H -2.961 -7.095 3.681 1.00 . A A . 2 ALA HB2 1 1
5 846 1 1 3 ALA HB3 H -4.125 -7.692 2.497 1.00 . A A . 2 ALA HB3 1 1
5 847 1 1 3 ALA N N -4.714 -5.270 1.452 1.00 . A A . 2 ALA N 1 1
5 848 1 1 3 ALA O O -2.528 -6.819 0.370 1.00 . A A . 2 ALA O 1 1
5 849 1 1 4 DHA C C 0.854 -4.260 0.951 1.00 . A A . 3 DHA C 1 1
5 850 1 1 4 DHA CA C -0.096 -5.271 0.576 1.00 . A A . 3 DHA CA 1 1
5 851 1 1 4 DHA CB C 0.124 -6.052 -0.467 1.00 . A A . 3 DHA CB 1 1
5 852 1 1 4 DHA H H -1.193 -4.797 2.301 1.00 . A A . 3 DHA H 1 1
5 853 1 1 4 DHA HB1 H -0.579 -6.812 -0.730 1.00 . A A . 3 DHA HB1 1 1
5 854 1 1 4 DHA HB2 H 1.025 -5.931 -1.050 1.00 . A A . 3 DHA HB2 1 1
5 855 1 1 4 DHA N N -1.254 -5.316 1.472 1.00 . A A . 3 DHA N 1 1
5 856 1 1 4 DHA O O 0.609 -3.594 1.955 1.00 . A A . 3 DHA O 1 1
5 857 1 1 5 ALA C C 3.512 -2.352 -0.536 1.00 . A A . 4 ALA C 1 1
5 858 1 1 5 ALA CA C 3.008 -3.237 0.599 1.00 . A A . 4 ALA CA 1 1
5 859 1 1 5 ALA CB C 4.082 -4.172 1.107 1.00 . A A . 4 ALA CB 1 1
5 860 1 1 5 ALA H H 1.895 -4.420 -0.736 1.00 . A A . 4 ALA H 1 1
5 861 1 1 5 ALA HA H 2.684 -2.613 1.419 1.00 . A A . 4 ALA HA 1 1
5 862 1 1 5 ALA HB1 H 3.603 -5.002 1.617 1.00 . A A . 4 ALA HB1 1 1
5 863 1 1 5 ALA HB2 H 4.727 -3.646 1.794 1.00 . A A . 4 ALA HB2 1 1
5 864 1 1 5 ALA HB3 H 4.658 -4.546 0.276 1.00 . A A . 4 ALA HB3 1 1
5 865 1 1 5 ALA N N 1.888 -4.038 0.166 1.00 . A A . 4 ALA N 1 1
5 866 1 1 5 ALA O O 4.034 -2.850 -1.533 1.00 . A A . 4 ALA O 1 1
5 867 1 1 6 SER C C 2.614 -0.215 -2.550 1.00 . A A . 5 SER C 1 1
5 868 1 1 6 SER CA C 3.592 -0.063 -1.492 1.00 . A A . 5 SER CA 1 1
5 869 1 1 6 SER CB C 5.041 -0.173 -2.031 1.00 . A A . 5 SER CB 1 1
5 870 1 1 6 SER H H 3.054 -0.703 0.505 1.00 . A A . 5 SER H 1 1
5 871 1 1 6 SER HB2 H 5.171 -1.120 -2.532 1.00 . A A . 5 SER HB2 1 1
5 872 1 1 6 SER HB3 H 5.228 0.630 -2.729 1.00 . A A . 5 SER HB3 1 1
5 873 1 1 6 SER N N 3.345 -1.036 -0.369 1.00 . A A . 5 SER N 1 1
5 874 1 1 7 . C C -0.452 0.639 -4.132 1.00 . A A . 6 BB9 C 1 1
5 875 1 1 7 . CA C 0.820 0.058 -3.775 1.00 . A A . 6 BB9 CA 1 1
5 876 1 1 7 . CB C 1.454 -0.965 -4.544 1.00 . A A . 6 BB9 CB 1 1
5 877 1 1 7 . HB H 1.074 -1.404 -5.448 1.00 . A A . 6 BB9 HB 1 1
5 878 1 1 7 . N N 1.507 0.434 -2.681 1.00 . A A . 6 BB9 N 1 1
5 879 1 1 7 . O O -1.140 0.295 -5.094 1.00 . A A . 6 BB9 O 1 1
5 880 1 1 7 . SG S 2.900 -1.370 -3.796 1.00 . A A . 6 BB9 SG 1 1
5 881 1 1 8 THR C C -2.043 3.707 -2.975 1.00 . A A . 7 THR C 1 1
5 882 1 1 8 THR CA C -2.117 2.227 -3.339 1.00 . A A . 7 THR CA 1 1
5 883 1 1 8 THR CB C -3.072 1.470 -2.384 1.00 . A A . 7 THR CB 1 1
5 884 1 1 8 THR CG2 C -3.145 2.106 -0.996 1.00 . A A . 7 THR CG2 1 1
5 885 1 1 8 THR H H -0.128 1.980 -2.684 1.00 . A A . 7 THR H 1 1
5 886 1 1 8 THR HA H -2.502 2.137 -4.344 1.00 . A A . 7 THR HA 1 1
5 887 1 1 8 THR HB H -2.696 0.462 -2.273 1.00 . A A . 7 THR HB 1 1
5 888 1 1 8 THR HG1 H -4.947 0.857 -2.408 1.00 . A A . 7 THR HG1 1 1
5 889 1 1 8 THR HG21 H -3.717 3.021 -1.047 1.00 . A A . 7 THR HG21 1 1
5 890 1 1 8 THR HG22 H -2.150 2.322 -0.647 1.00 . A A . 7 THR HG22 1 1
5 891 1 1 8 THR HG23 H -3.625 1.420 -0.313 1.00 . A A . 7 THR HG23 1 1
5 892 1 1 8 THR N N -0.793 1.631 -3.314 1.00 . A A . 7 THR N 1 1
5 893 1 1 8 THR O O -1.003 4.192 -2.526 1.00 . A A . 7 THR O 1 1
5 894 1 1 8 THR OG1 O -4.387 1.419 -2.949 1.00 . A A . 7 THR OG1 1 1
5 895 1 1 9 DBU C C -4.136 6.354 -1.931 1.00 . A A . 8 DBU C 1 1
5 896 1 1 9 DBU CA C -3.242 5.874 -3.001 1.00 . A A . 8 DBU CA 1 1
5 897 1 1 9 DBU CB C -2.597 6.756 -3.739 1.00 . A A . 8 DBU CB 1 1
5 898 1 1 9 DBU CG C -1.642 6.368 -4.880 1.00 . A A . 8 DBU CG 1 1
5 899 1 1 9 DBU HG1 H -0.874 5.708 -4.498 1.00 . A A . 8 DBU HG1 1 1
5 900 1 1 9 DBU HG2 H -1.184 7.257 -5.287 1.00 . A A . 8 DBU HG2 1 1
5 901 1 1 9 DBU HG3 H -2.196 5.861 -5.657 1.00 . A A . 8 DBU HG3 1 1
5 902 1 1 9 DBU N N -3.144 4.421 -3.164 1.00 . A A . 8 DBU N 1 1
5 903 1 1 10 . C C -5.948 5.640 1.074 1.00 . A A . 9 DCY C 1 1
5 904 1 1 10 . CA C -5.645 6.346 -0.230 1.00 . A A . 9 DCY CA 1 1
5 905 1 1 10 . CB C -4.898 7.643 0.024 1.00 . A A . 9 DCY CB 1 1
5 906 1 1 10 . HA H -6.571 6.596 -0.712 1.00 . A A . 9 DCY HA 1 1
5 907 1 1 10 . HB2 H -5.576 8.406 0.396 1.00 . A A . 9 DCY HB2 1 1
5 908 1 1 10 . HB3 H -4.073 7.492 0.696 1.00 . A A . 9 DCY HB3 1 1
5 909 1 1 10 . N N -4.856 5.563 -1.185 1.00 . A A . 9 DCY N 1 1
5 910 1 1 10 . O O -6.560 6.263 1.942 1.00 . A A . 9 DCY O 1 1
5 911 1 1 10 . SG S -4.275 8.054 -1.603 1.00 . A A . 9 DCY SG 1 1
5 912 1 1 11 . C C -4.719 3.425 3.321 1.00 . A A . 10 TS9 C 1 1
5 913 1 1 11 . CA C -5.916 3.605 2.407 1.00 . A A . 10 TS9 CA 1 1
5 914 1 1 11 . CB C -6.535 2.227 1.998 1.00 . A A . 10 TS9 CB 1 1
5 915 1 1 11 . CD1 C -8.170 1.292 0.185 1.00 . A A . 10 TS9 CD1 1 1
5 916 1 1 11 . CG1 C -7.286 2.441 0.638 1.00 . A A . 10 TS9 CG1 1 1
5 917 1 1 11 . CG2 C -7.468 1.732 3.058 1.00 . A A . 10 TS9 CG2 1 1
5 918 1 1 11 . H H -4.975 3.972 0.543 1.00 . A A . 10 TS9 H 1 1
5 919 1 1 11 . HA H -6.660 4.172 2.945 1.00 . A A . 10 TS9 HA 1 1
5 920 1 1 11 . HD11 H -7.679 0.355 0.396 1.00 . A A . 10 TS9 HD11 1 1
5 921 1 1 11 . HD12 H -8.349 1.377 -0.877 1.00 . A A . 10 TS9 HD12 1 1
5 922 1 1 11 . HD13 H -9.111 1.334 0.713 1.00 . A A . 10 TS9 HD13 1 1
5 923 1 1 11 . HD2 H -8.076 4.136 0.008 1.00 . A A . 10 TS9 HD2 1 1
5 924 1 1 11 . HG1 H -6.560 2.634 -0.139 1.00 . A A . 10 TS9 HG1 1 1
5 925 1 1 11 . HG21 H -6.972 1.760 4.016 1.00 . A A . 10 TS9 HG21 1 1
5 926 1 1 11 . HG22 H -7.760 0.716 2.836 1.00 . A A . 10 TS9 HG22 1 1
5 927 1 1 11 . HG23 H -8.344 2.360 3.089 1.00 . A A . 10 TS9 HG23 1 1
5 928 1 1 11 . HG3 H -4.872 1.629 1.154 1.00 . A A . 10 TS9 HG3 1 1
5 929 1 1 11 . N N -5.539 4.383 1.231 1.00 . A A . 10 TS9 N 1 1
5 930 1 1 11 . OD2 O -8.100 3.609 0.810 1.00 . A A . 10 TS9 OD2 1 1
5 931 1 1 11 . OG3 O -5.494 1.287 1.800 1.00 . A A . 10 TS9 OG3 1 1
5 932 1 1 12 . C C -1.477 2.137 4.033 1.00 . A A . 11 BB9 C 1 1
5 933 1 1 12 . CA C -2.768 2.793 4.065 1.00 . A A . 11 BB9 CA 1 1
5 934 1 1 12 . CB C -3.219 3.533 5.202 1.00 . A A . 11 BB9 CB 1 1
5 935 1 1 12 . HB H -2.677 3.676 6.112 1.00 . A A . 11 BB9 HB 1 1
5 936 1 1 12 . N N -3.646 2.764 3.040 1.00 . A A . 11 BB9 N 1 1
5 937 1 1 12 . O O -0.662 2.166 4.955 1.00 . A A . 11 BB9 O 1 1
5 938 1 1 12 . SG S -4.745 4.143 4.878 1.00 . A A . 11 BB9 SG 1 1
5 939 1 1 13 THR C C 0.725 1.392 1.445 1.00 . A A . 12 THR C 1 1
5 940 1 1 13 THR CA C 0.011 0.789 2.652 1.00 . A A . 12 THR CA 1 1
5 941 1 1 13 THR CB C -0.197 -0.727 2.478 1.00 . A A . 12 THR CB 1 1
5 942 1 1 13 THR CG2 C -0.733 -1.354 3.755 1.00 . A A . 12 THR CG2 1 1
5 943 1 1 13 THR H H -1.956 1.460 2.206 1.00 . A A . 12 THR H 1 1
5 944 1 1 13 THR HA H 0.630 0.931 3.526 1.00 . A A . 12 THR HA 1 1
5 945 1 1 13 THR HB H 0.746 -1.194 2.228 1.00 . A A . 12 THR HB 1 1
5 946 1 1 13 THR HG21 H -1.647 -0.858 4.044 1.00 . A A . 12 THR HG21 1 1
5 947 1 1 13 THR HG22 H 0.000 -1.249 4.542 1.00 . A A . 12 THR HG22 1 1
5 948 1 1 13 THR HG23 H -0.930 -2.402 3.585 1.00 . A A . 12 THR HG23 1 1
5 949 1 1 13 THR N N -1.254 1.482 2.894 1.00 . A A . 12 THR N 1 1
5 950 1 1 13 THR OG1 O -1.204 -0.999 1.423 1.00 . A A . 12 THR OG1 1 1
5 951 1 1 14 . C C 3.512 1.356 -0.830 1.00 . A A . 13 BB9 C 1 1
5 952 1 1 14 . CA C 2.233 1.698 -0.117 1.00 . A A . 13 BB9 CA 1 1
5 953 1 1 14 . CB C 1.343 2.767 -0.448 1.00 . A A . 13 BB9 CB 1 1
5 954 1 1 14 . HB H 1.476 3.468 -1.259 1.00 . A A . 13 BB9 HB 1 1
5 955 1 1 14 . N N 1.842 0.960 0.948 1.00 . A A . 13 BB9 N 1 1
5 956 1 1 14 . SG S 0.058 2.754 0.638 1.00 . A A . 13 BB9 SG 1 1
5 957 1 1 15 . C C 6.776 1.419 1.051 1.00 . A A . 14 DSN C 1 1
5 958 1 1 15 . CA C 5.910 1.292 -0.199 1.00 . A A . 14 DSN CA 1 1
5 959 1 1 15 . CB C 6.036 -0.070 -0.886 1.00 . A A . 14 DSN CB 1 1
5 960 1 1 15 . H H 4.443 2.407 0.623 1.00 . A A . 14 DSN H 1 1
5 961 1 1 15 . HA H 6.180 2.067 -0.902 1.00 . A A . 14 DSN HA 1 1
5 962 1 1 15 . HB2 H 5.834 -0.854 -0.172 1.00 . A A . 14 DSN HB2 1 1
5 963 1 1 15 . HB3 H 7.035 -0.185 -1.278 1.00 . A A . 14 DSN HB3 1 1
5 964 1 1 15 . N N 4.521 1.511 0.231 1.00 . A A . 14 DSN N 1 1
5 965 1 1 16 . C C 9.877 0.909 2.733 1.00 . A A . 15 BB9 C 1 1
5 966 1 1 16 . CA C 8.519 1.260 2.367 1.00 . A A . 15 BB9 CA 1 1
5 967 1 1 16 . CB C 7.612 1.889 3.276 1.00 . A A . 15 BB9 CB 1 1
5 968 1 1 16 . HB H 7.830 2.164 4.297 1.00 . A A . 15 BB9 HB 1 1
5 969 1 1 16 . N N 8.001 1.021 1.143 1.00 . A A . 15 BB9 N 1 1
5 970 1 1 16 . O O 10.374 1.113 3.840 1.00 . A A . 15 BB9 O 1 1
5 971 1 1 16 . SG S 6.144 2.132 2.483 1.00 . A A . 15 BB9 SG 1 1
5 972 1 1 17 DHA C C 12.332 -0.762 0.489 1.00 . A A . 16 DHA C 1 1
5 973 1 1 17 DHA CA C 11.930 -0.148 1.745 1.00 . A A . 16 DHA CA 1 1
5 974 1 1 17 DHA CB C 12.770 -0.057 2.767 1.00 . A A . 16 DHA CB 1 1
5 975 1 1 17 DHA H H 10.038 0.221 0.888 1.00 . A A . 16 DHA H 1 1
5 976 1 1 17 DHA HB1 H 12.455 0.402 3.691 1.00 . A A . 16 DHA HB1 1 1
5 977 1 1 17 DHA HB2 H 13.773 -0.445 2.675 1.00 . A A . 16 DHA HB2 1 1
5 978 1 1 17 DHA N N 10.536 0.334 1.724 1.00 . A A . 16 DHA N 1 1
5 979 1 1 17 DHA O O 11.487 -0.802 -0.404 1.00 . A A . 16 DHA O 1 1
5 980 1 1 18 DHA C C 15.496 -2.356 -0.654 1.00 . A A . 17 DHA C 1 1
5 981 1 1 18 DHA CA C 14.131 -1.895 -0.844 1.00 . A A . 17 DHA CA 1 1
5 982 1 1 18 DHA CB C 13.506 -2.064 -2.001 1.00 . A A . 17 DHA CB 1 1
5 983 1 1 18 DHA H H 14.154 -1.176 1.140 1.00 . A A . 17 DHA H 1 1
5 984 1 1 18 DHA HB1 H 12.493 -1.718 -2.126 1.00 . A A . 17 DHA HB1 1 1
5 985 1 1 18 DHA HB2 H 14.013 -2.551 -2.820 1.00 . A A . 17 DHA HB2 1 1
5 986 1 1 18 DHA N N 13.568 -1.252 0.359 1.00 . A A . 17 DHA N 1 1
5 987 1 1 18 DHA O O 16.013 -2.165 0.446 1.00 . A A . 17 DHA O 1 1
5 988 1 1 19 NH2 HN1 H 17.055 -3.263 -1.523 1.00 . A A . 18 NH2 HN1 1 1
5 989 1 1 19 NH2 HN2 H 15.675 -3.079 -2.513 1.00 . A A . 18 NH2 HN2 1 1
5 990 1 1 19 NH2 N N 16.134 -2.954 -1.656 1.00 . A A . 18 NH2 N 1 1
6 991 1 1 1 QUA C10 C -3.963 -2.754 -2.247 1.00 . A A . 0 QUA C10 1 1
6 992 1 1 1 QUA C11 C -0.794 -1.458 0.257 1.00 . A A . 0 QUA C11 1 1
6 993 1 1 1 QUA C13 C -2.294 -3.560 -4.010 1.00 . A A . 0 QUA C13 1 1
6 994 1 1 1 QUA C14 C -2.331 -5.078 -3.891 1.00 . A A . 0 QUA C14 1 1
6 995 1 1 1 QUA C2 C -1.932 -1.905 -0.607 1.00 . A A . 0 QUA C2 1 1
6 996 1 1 1 QUA C3 C -1.607 -2.486 -1.825 1.00 . A A . 0 QUA C3 1 1
6 997 1 1 1 QUA C4 C -2.633 -2.920 -2.664 1.00 . A A . 0 QUA C4 1 1
6 998 1 1 1 QUA C5 C -5.112 -3.183 -3.063 1.00 . A A . 0 QUA C5 1 1
6 999 1 1 1 QUA C6 C -6.299 -3.319 -2.553 1.00 . A A . 0 QUA C6 1 1
6 1000 1 1 1 QUA C7 C -6.581 -3.048 -1.069 1.00 . A A . 0 QUA C7 1 1
6 1001 1 1 1 QUA C8 C -5.617 -1.963 -0.513 1.00 . A A . 0 QUA C8 1 1
6 1002 1 1 1 QUA C9 C -4.192 -2.165 -1.012 1.00 . A A . 0 QUA C9 1 1
6 1003 1 1 1 QUA H13 H -3.022 -3.260 -4.748 1.00 . A A . 0 QUA H13 1 1
6 1004 1 1 1 QUA H141 H -3.326 -5.393 -3.614 1.00 . A A . 0 QUA H141 1 1
6 1005 1 1 1 QUA H142 H -1.629 -5.397 -3.136 1.00 . A A . 0 QUA H142 1 1
6 1006 1 1 1 QUA H143 H -2.066 -5.520 -4.840 1.00 . A A . 0 QUA H143 1 1
6 1007 1 1 1 QUA H15 H -0.344 -3.807 -4.192 1.00 . A A . 0 QUA H15 1 1
6 1008 1 1 1 QUA H16 H -7.004 -0.743 -1.206 1.00 . A A . 0 QUA H16 1 1
6 1009 1 1 1 QUA HC3 H -0.575 -2.602 -2.117 1.00 . A A . 0 QUA HC3 1 1
6 1010 1 1 1 QUA HC5 H -4.969 -3.386 -4.113 1.00 . A A . 0 QUA HC5 1 1
6 1011 1 1 1 QUA HC6 H -7.111 -3.633 -3.191 1.00 . A A . 0 QUA HC6 1 1
6 1012 1 1 1 QUA HC71 H -7.597 -2.710 -0.950 1.00 . A A . 0 QUA HC71 1 1
6 1013 1 1 1 QUA HC8 H -5.630 -2.022 0.566 1.00 . A A . 0 QUA HC8 1 1
6 1014 1 1 1 QUA N1 N -3.210 -1.732 -0.174 1.00 . A A . 0 QUA N1 1 1
6 1015 1 1 1 QUA O12 O 0.384 -1.526 -0.096 1.00 . A A . 0 QUA O12 1 1
6 1016 1 1 1 QUA O15 O -0.995 -3.155 -4.460 1.00 . A A . 0 QUA O15 1 1
6 1017 1 1 1 QUA O16 O -6.097 -0.670 -0.898 1.00 . A A . 0 QUA O16 1 1
6 1018 1 1 2 ILE C C -5.748 -4.709 1.998 1.00 . A A . 1 ILE C 1 1
6 1019 1 1 2 ILE CA C -6.885 -4.338 1.053 1.00 . A A . 1 ILE CA 1 1
6 1020 1 1 2 ILE CB C -8.065 -5.307 1.277 1.00 . A A . 1 ILE CB 1 1
6 1021 1 1 2 ILE CD1 C -8.785 -7.737 0.952 1.00 . A A . 1 ILE CD1 1 1
6 1022 1 1 2 ILE CG1 C -7.783 -6.656 0.602 1.00 . A A . 1 ILE CG1 1 1
6 1023 1 1 2 ILE CG2 C -9.355 -4.696 0.747 1.00 . A A . 1 ILE CG2 1 1
6 1024 1 1 2 ILE H H -5.486 -4.634 -0.399 1.00 . A A . 1 ILE H 1 1
6 1025 1 1 2 ILE HA H -7.219 -3.336 1.284 1.00 . A A . 1 ILE HA 1 1
6 1026 1 1 2 ILE HB H -8.179 -5.462 2.340 1.00 . A A . 1 ILE HB 1 1
6 1027 1 1 2 ILE HD11 H -9.758 -7.465 0.571 1.00 . A A . 1 ILE HD11 1 1
6 1028 1 1 2 ILE HD12 H -8.836 -7.846 2.025 1.00 . A A . 1 ILE HD12 1 1
6 1029 1 1 2 ILE HD13 H -8.474 -8.672 0.510 1.00 . A A . 1 ILE HD13 1 1
6 1030 1 1 2 ILE HG12 H -7.802 -6.525 -0.469 1.00 . A A . 1 ILE HG12 1 1
6 1031 1 1 2 ILE HG13 H -6.803 -7.002 0.900 1.00 . A A . 1 ILE HG13 1 1
6 1032 1 1 2 ILE HG21 H -9.293 -4.599 -0.326 1.00 . A A . 1 ILE HG21 1 1
6 1033 1 1 2 ILE HG22 H -9.498 -3.720 1.188 1.00 . A A . 1 ILE HG22 1 1
6 1034 1 1 2 ILE HG23 H -10.190 -5.332 1.004 1.00 . A A . 1 ILE HG23 1 1
6 1035 1 1 2 ILE N N -6.427 -4.360 -0.368 1.00 . A A . 1 ILE N 1 1
6 1036 1 1 2 ILE O O -5.810 -4.448 3.200 1.00 . A A . 1 ILE O 1 1
6 1037 1 1 3 ALA C C -2.373 -6.016 1.255 1.00 . A A . 2 ALA C 1 1
6 1038 1 1 3 ALA CA C -3.524 -5.691 2.196 1.00 . A A . 2 ALA CA 1 1
6 1039 1 1 3 ALA CB C -3.812 -6.869 3.110 1.00 . A A . 2 ALA CB 1 1
6 1040 1 1 3 ALA H H -4.736 -5.524 0.486 1.00 . A A . 2 ALA H 1 1
6 1041 1 1 3 ALA HA H -3.250 -4.846 2.803 1.00 . A A . 2 ALA HA 1 1
6 1042 1 1 3 ALA HB1 H -4.603 -6.608 3.798 1.00 . A A . 2 ALA HB1 1 1
6 1043 1 1 3 ALA HB2 H -2.920 -7.118 3.667 1.00 . A A . 2 ALA HB2 1 1
6 1044 1 1 3 ALA HB3 H -4.115 -7.719 2.518 1.00 . A A . 2 ALA HB3 1 1
6 1045 1 1 3 ALA N N -4.709 -5.322 1.438 1.00 . A A . 2 ALA N 1 1
6 1046 1 1 3 ALA O O -2.497 -6.881 0.389 1.00 . A A . 2 ALA O 1 1
6 1047 1 1 4 DHA C C 0.852 -4.264 0.919 1.00 . A A . 3 DHA C 1 1
6 1048 1 1 4 DHA CA C -0.099 -5.273 0.543 1.00 . A A . 3 DHA CA 1 1
6 1049 1 1 4 DHA CB C 0.118 -6.051 -0.502 1.00 . A A . 3 DHA CB 1 1
6 1050 1 1 4 DHA H H -1.202 -4.775 2.256 1.00 . A A . 3 DHA H 1 1
6 1051 1 1 4 DHA HB1 H -0.587 -6.809 -0.765 1.00 . A A . 3 DHA HB1 1 1
6 1052 1 1 4 DHA HB2 H 1.018 -5.928 -1.087 1.00 . A A . 3 DHA HB2 1 1
6 1053 1 1 4 DHA N N -1.254 -5.318 1.442 1.00 . A A . 3 DHA N 1 1
6 1054 1 1 4 DHA O O 0.609 -3.599 1.926 1.00 . A A . 3 DHA O 1 1
6 1055 1 1 5 ALA C C 3.511 -2.356 -0.563 1.00 . A A . 4 ALA C 1 1
6 1056 1 1 5 ALA CA C 3.007 -3.244 0.569 1.00 . A A . 4 ALA CA 1 1
6 1057 1 1 5 ALA CB C 4.080 -4.182 1.073 1.00 . A A . 4 ALA CB 1 1
6 1058 1 1 5 ALA H H 1.892 -4.422 -0.769 1.00 . A A . 4 ALA H 1 1
6 1059 1 1 5 ALA HA H 2.685 -2.622 1.391 1.00 . A A . 4 ALA HA 1 1
6 1060 1 1 5 ALA HB1 H 3.599 -5.029 1.551 1.00 . A A . 4 ALA HB1 1 1
6 1061 1 1 5 ALA HB2 H 4.706 -3.668 1.785 1.00 . A A . 4 ALA HB2 1 1
6 1062 1 1 5 ALA HB3 H 4.675 -4.529 0.244 1.00 . A A . 4 ALA HB3 1 1
6 1063 1 1 5 ALA N N 1.886 -4.042 0.135 1.00 . A A . 4 ALA N 1 1
6 1064 1 1 5 ALA O O 4.020 -2.850 -1.568 1.00 . A A . 4 ALA O 1 1
6 1065 1 1 6 SER C C 2.630 -0.201 -2.558 1.00 . A A . 5 SER C 1 1
6 1066 1 1 6 SER CA C 3.611 -0.062 -1.499 1.00 . A A . 5 SER CA 1 1
6 1067 1 1 6 SER CB C 5.060 -0.176 -2.033 1.00 . A A . 5 SER CB 1 1
6 1068 1 1 6 SER H H 3.072 -0.712 0.493 1.00 . A A . 5 SER H 1 1
6 1069 1 1 6 SER HB2 H 5.187 -1.117 -2.545 1.00 . A A . 5 SER HB2 1 1
6 1070 1 1 6 SER HB3 H 5.255 0.635 -2.721 1.00 . A A . 5 SER HB3 1 1
6 1071 1 1 6 SER N N 3.357 -1.041 -0.385 1.00 . A A . 5 SER N 1 1
6 1072 1 1 7 . C C -0.457 0.658 -4.095 1.00 . A A . 6 BB9 C 1 1
6 1073 1 1 7 . CA C 0.826 0.082 -3.764 1.00 . A A . 6 BB9 CA 1 1
6 1074 1 1 7 . CB C 1.467 -0.910 -4.565 1.00 . A A . 6 BB9 CB 1 1
6 1075 1 1 7 . HB H 1.086 -1.329 -5.478 1.00 . A A . 6 BB9 HB 1 1
6 1076 1 1 7 . N N 1.515 0.436 -2.665 1.00 . A A . 6 BB9 N 1 1
6 1077 1 1 7 . O O -1.145 0.338 -5.064 1.00 . A A . 6 BB9 O 1 1
6 1078 1 1 7 . SG S 2.924 -1.316 -3.837 1.00 . A A . 6 BB9 SG 1 1
6 1079 1 1 8 THR C C -2.063 3.681 -2.871 1.00 . A A . 7 THR C 1 1
6 1080 1 1 8 THR CA C -2.135 2.202 -3.243 1.00 . A A . 7 THR CA 1 1
6 1081 1 1 8 THR CB C -3.077 1.429 -2.284 1.00 . A A . 7 THR CB 1 1
6 1082 1 1 8 THR CG2 C -3.230 2.106 -0.923 1.00 . A A . 7 THR CG2 1 1
6 1083 1 1 8 THR H H -0.149 1.937 -2.589 1.00 . A A . 7 THR H 1 1
6 1084 1 1 8 THR HA H -2.530 2.117 -4.245 1.00 . A A . 7 THR HA 1 1
6 1085 1 1 8 THR HB H -2.651 0.446 -2.127 1.00 . A A . 7 THR HB 1 1
6 1086 1 1 8 THR HG1 H -4.679 2.140 -3.187 1.00 . A A . 7 THR HG1 1 1
6 1087 1 1 8 THR HG21 H -2.257 2.351 -0.530 1.00 . A A . 7 THR HG21 1 1
6 1088 1 1 8 THR HG22 H -3.731 1.432 -0.244 1.00 . A A . 7 THR HG22 1 1
6 1089 1 1 8 THR HG23 H -3.816 3.007 -1.029 1.00 . A A . 7 THR HG23 1 1
6 1090 1 1 8 THR N N -0.808 1.612 -3.237 1.00 . A A . 7 THR N 1 1
6 1091 1 1 8 THR O O -1.045 4.152 -2.364 1.00 . A A . 7 THR O 1 1
6 1092 1 1 8 THR OG1 O -4.369 1.284 -2.884 1.00 . A A . 7 THR OG1 1 1
6 1093 1 1 9 DBU C C -4.121 6.368 -1.924 1.00 . A A . 8 DBU C 1 1
6 1094 1 1 9 DBU CA C -3.225 5.864 -2.981 1.00 . A A . 8 DBU CA 1 1
6 1095 1 1 9 DBU CB C -2.562 6.729 -3.723 1.00 . A A . 8 DBU CB 1 1
6 1096 1 1 9 DBU CG C -1.603 6.311 -4.850 1.00 . A A . 8 DBU CG 1 1
6 1097 1 1 9 DBU HG1 H -2.163 5.834 -5.641 1.00 . A A . 8 DBU HG1 1 1
6 1098 1 1 9 DBU HG2 H -0.870 5.619 -4.460 1.00 . A A . 8 DBU HG2 1 1
6 1099 1 1 9 DBU HG3 H -1.102 7.185 -5.239 1.00 . A A . 8 DBU HG3 1 1
6 1100 1 1 9 DBU N N -3.142 4.409 -3.127 1.00 . A A . 8 DBU N 1 1
6 1101 1 1 10 . C C -5.999 5.689 1.043 1.00 . A A . 9 DCY C 1 1
6 1102 1 1 10 . CA C -5.658 6.399 -0.250 1.00 . A A . 9 DCY CA 1 1
6 1103 1 1 10 . CB C -4.874 7.670 0.027 1.00 . A A . 9 DCY CB 1 1
6 1104 1 1 10 . HA H -6.569 6.682 -0.741 1.00 . A A . 9 DCY HA 1 1
6 1105 1 1 10 . HB2 H -5.532 8.452 0.392 1.00 . A A . 9 DCY HB2 1 1
6 1106 1 1 10 . HB3 H -4.068 7.486 0.715 1.00 . A A . 9 DCY HB3 1 1
6 1107 1 1 10 . N N -4.879 5.598 -1.197 1.00 . A A . 9 DCY N 1 1
6 1108 1 1 10 . O O -6.702 6.280 1.862 1.00 . A A . 9 DCY O 1 1
6 1109 1 1 10 . SG S -4.206 8.069 -1.583 1.00 . A A . 9 DCY SG 1 1
6 1110 1 1 11 . C C -4.707 3.481 3.320 1.00 . A A . 10 TS9 C 1 1
6 1111 1 1 11 . CA C -5.906 3.674 2.410 1.00 . A A . 10 TS9 CA 1 1
6 1112 1 1 11 . CB C -6.532 2.301 1.993 1.00 . A A . 10 TS9 CB 1 1
6 1113 1 1 11 . CD1 C -8.104 1.353 0.133 1.00 . A A . 10 TS9 CD1 1 1
6 1114 1 1 11 . CG1 C -7.266 2.521 0.625 1.00 . A A . 10 TS9 CG1 1 1
6 1115 1 1 11 . CG2 C -7.484 1.819 3.041 1.00 . A A . 10 TS9 CG2 1 1
6 1116 1 1 11 . H H -4.910 4.074 0.581 1.00 . A A . 10 TS9 H 1 1
6 1117 1 1 11 . HA H -6.644 4.242 2.954 1.00 . A A . 10 TS9 HA 1 1
6 1118 1 1 11 . HD11 H -7.639 0.425 0.426 1.00 . A A . 10 TS9 HD11 1 1
6 1119 1 1 11 . HD12 H -8.179 1.397 -0.943 1.00 . A A . 10 TS9 HD12 1 1
6 1120 1 1 11 . HD13 H -9.093 1.414 0.565 1.00 . A A . 10 TS9 HD13 1 1
6 1121 1 1 11 . HD2 H -7.920 4.318 0.137 1.00 . A A . 10 TS9 HD2 1 1
6 1122 1 1 11 . HG1 H -6.533 2.751 -0.135 1.00 . A A . 10 TS9 HG1 1 1
6 1123 1 1 11 . HG21 H -8.351 2.462 3.064 1.00 . A A . 10 TS9 HG21 1 1
6 1124 1 1 11 . HG22 H -6.997 1.839 4.005 1.00 . A A . 10 TS9 HG22 1 1
6 1125 1 1 11 . HG23 H -7.791 0.810 2.815 1.00 . A A . 10 TS9 HG23 1 1
6 1126 1 1 11 . HG3 H -5.652 0.597 2.385 1.00 . A A . 10 TS9 HG3 1 1
6 1127 1 1 11 . N N -5.525 4.461 1.237 1.00 . A A . 10 TS9 N 1 1
6 1128 1 1 11 . OD2 O -8.118 3.659 0.806 1.00 . A A . 10 TS9 OD2 1 1
6 1129 1 1 11 . OG3 O -5.499 1.349 1.810 1.00 . A A . 10 TS9 OG3 1 1
6 1130 1 1 12 . C C -1.474 2.162 4.020 1.00 . A A . 11 BB9 C 1 1
6 1131 1 1 12 . CA C -2.759 2.829 4.056 1.00 . A A . 11 BB9 CA 1 1
6 1132 1 1 12 . CB C -3.200 3.573 5.194 1.00 . A A . 11 BB9 CB 1 1
6 1133 1 1 12 . HB H -2.653 3.710 6.103 1.00 . A A . 11 BB9 HB 1 1
6 1134 1 1 12 . N N -3.641 2.810 3.034 1.00 . A A . 11 BB9 N 1 1
6 1135 1 1 12 . O O -0.657 2.186 4.942 1.00 . A A . 11 BB9 O 1 1
6 1136 1 1 12 . SG S -4.720 4.199 4.877 1.00 . A A . 11 BB9 SG 1 1
6 1137 1 1 13 THR C C 0.727 1.394 1.430 1.00 . A A . 12 THR C 1 1
6 1138 1 1 13 THR CA C 0.008 0.802 2.642 1.00 . A A . 12 THR CA 1 1
6 1139 1 1 13 THR CB C -0.206 -0.716 2.481 1.00 . A A . 12 THR CB 1 1
6 1140 1 1 13 THR CG2 C -0.738 -1.332 3.765 1.00 . A A . 12 THR CG2 1 1
6 1141 1 1 13 THR H H -1.957 1.483 2.195 1.00 . A A . 12 THR H 1 1
6 1142 1 1 13 THR HA H 0.628 0.948 3.514 1.00 . A A . 12 THR HA 1 1
6 1143 1 1 13 THR HB H 0.734 -1.188 2.231 1.00 . A A . 12 THR HB 1 1
6 1144 1 1 13 THR HG21 H -1.667 -0.853 4.037 1.00 . A A . 12 THR HG21 1 1
6 1145 1 1 13 THR HG22 H -0.017 -1.193 4.557 1.00 . A A . 12 THR HG22 1 1
6 1146 1 1 13 THR HG23 H -0.907 -2.388 3.615 1.00 . A A . 12 THR HG23 1 1
6 1147 1 1 13 THR N N -1.255 1.502 2.883 1.00 . A A . 12 THR N 1 1
6 1148 1 1 13 THR OG1 O -1.218 -0.996 1.431 1.00 . A A . 12 THR OG1 1 1
6 1149 1 1 14 . C C 3.535 1.349 -0.824 1.00 . A A . 13 BB9 C 1 1
6 1150 1 1 14 . CA C 2.246 1.691 -0.125 1.00 . A A . 13 BB9 CA 1 1
6 1151 1 1 14 . CB C 1.349 2.747 -0.480 1.00 . A A . 13 BB9 CB 1 1
6 1152 1 1 14 . HB H 1.481 3.436 -1.301 1.00 . A A . 13 BB9 HB 1 1
6 1153 1 1 14 . N N 1.853 0.967 0.949 1.00 . A A . 13 BB9 N 1 1
6 1154 1 1 14 . SG S 0.055 2.738 0.596 1.00 . A A . 13 BB9 SG 1 1
6 1155 1 1 15 . C C 6.781 1.373 1.085 1.00 . A A . 14 DSN C 1 1
6 1156 1 1 15 . CA C 5.925 1.262 -0.175 1.00 . A A . 14 DSN CA 1 1
6 1157 1 1 15 . CB C 6.051 -0.091 -0.881 1.00 . A A . 14 DSN CB 1 1
6 1158 1 1 15 . H H 4.455 2.370 0.654 1.00 . A A . 14 DSN H 1 1
6 1159 1 1 15 . HA H 6.201 2.045 -0.864 1.00 . A A . 14 DSN HA 1 1
6 1160 1 1 15 . HB2 H 5.844 -0.886 -0.179 1.00 . A A . 14 DSN HB2 1 1
6 1161 1 1 15 . HB3 H 7.052 -0.202 -1.271 1.00 . A A . 14 DSN HB3 1 1
6 1162 1 1 15 . N N 4.533 1.481 0.249 1.00 . A A . 14 DSN N 1 1
6 1163 1 1 16 . C C 9.930 1.102 2.736 1.00 . A A . 15 BB9 C 1 1
6 1164 1 1 16 . CA C 8.538 1.310 2.391 1.00 . A A . 15 BB9 CA 1 1
6 1165 1 1 16 . CB C 7.563 1.729 3.350 1.00 . A A . 15 BB9 CB 1 1
6 1166 1 1 16 . HB H 7.752 1.929 4.395 1.00 . A A . 15 BB9 HB 1 1
6 1167 1 1 16 . N N 8.047 1.125 1.145 1.00 . A A . 15 BB9 N 1 1
6 1168 1 1 16 . O O 10.396 1.254 3.865 1.00 . A A . 15 BB9 O 1 1
6 1169 1 1 16 . SG S 6.073 1.859 2.576 1.00 . A A . 15 BB9 SG 1 1
6 1170 1 1 17 DHA C C 12.654 0.247 0.354 1.00 . A A . 16 DHA C 1 1
6 1171 1 1 17 DHA CA C 12.105 0.418 1.689 1.00 . A A . 16 DHA CA 1 1
6 1172 1 1 17 DHA CB C 12.868 0.292 2.767 1.00 . A A . 16 DHA CB 1 1
6 1173 1 1 17 DHA H H 10.200 0.686 0.823 1.00 . A A . 16 DHA H 1 1
6 1174 1 1 17 DHA HB1 H 12.446 0.424 3.750 1.00 . A A . 16 DHA HB1 1 1
6 1175 1 1 17 DHA HB2 H 13.916 0.060 2.660 1.00 . A A . 16 DHA HB2 1 1
6 1176 1 1 17 DHA N N 10.665 0.735 1.683 1.00 . A A . 16 DHA N 1 1
6 1177 1 1 17 DHA O O 11.878 0.384 -0.590 1.00 . A A . 16 DHA O 1 1
6 1178 1 1 18 DHA C C 16.054 -0.630 -0.883 1.00 . A A . 17 DHA C 1 1
6 1179 1 1 18 DHA CA C 14.669 -0.225 -1.066 1.00 . A A . 17 DHA CA 1 1
6 1180 1 1 18 DHA CB C 14.162 -0.047 -2.278 1.00 . A A . 17 DHA CB 1 1
6 1181 1 1 18 DHA H H 14.466 -0.166 1.033 1.00 . A A . 17 DHA H 1 1
6 1182 1 1 18 DHA HB1 H 13.134 0.253 -2.397 1.00 . A A . 17 DHA HB1 1 1
6 1183 1 1 18 DHA HB2 H 14.780 -0.204 -3.149 1.00 . A A . 17 DHA HB2 1 1
6 1184 1 1 18 DHA N N 13.949 -0.050 0.208 1.00 . A A . 17 DHA N 1 1
6 1185 1 1 18 DHA O O 16.455 -0.777 0.271 1.00 . A A . 17 DHA O 1 1
6 1186 1 1 19 NH2 HN1 H 17.761 -1.097 -1.816 1.00 . A A . 18 NH2 HN1 1 1
6 1187 1 1 19 NH2 HN2 H 16.458 -0.693 -2.843 1.00 . A A . 18 NH2 HN2 1 1
6 1188 1 1 19 NH2 N N 16.829 -0.825 -1.946 1.00 . A A . 18 NH2 N 1 1
7 1189 1 1 1 QUA C10 C -3.938 -2.722 -2.230 1.00 . A A . 0 QUA C10 1 1
7 1190 1 1 1 QUA C11 C -0.779 -1.454 0.301 1.00 . A A . 0 QUA C11 1 1
7 1191 1 1 1 QUA C13 C -2.263 -3.536 -3.983 1.00 . A A . 0 QUA C13 1 1
7 1192 1 1 1 QUA C14 C -2.306 -5.053 -3.864 1.00 . A A . 0 QUA C14 1 1
7 1193 1 1 1 QUA C2 C -1.913 -1.891 -0.574 1.00 . A A . 0 QUA C2 1 1
7 1194 1 1 1 QUA C3 C -1.584 -2.472 -1.791 1.00 . A A . 0 QUA C3 1 1
7 1195 1 1 1 QUA C4 C -2.607 -2.897 -2.639 1.00 . A A . 0 QUA C4 1 1
7 1196 1 1 1 QUA C5 C -5.085 -3.140 -3.054 1.00 . A A . 0 QUA C5 1 1
7 1197 1 1 1 QUA C6 C -6.278 -3.267 -2.553 1.00 . A A . 0 QUA C6 1 1
7 1198 1 1 1 QUA C7 C -6.569 -2.995 -1.072 1.00 . A A . 0 QUA C7 1 1
7 1199 1 1 1 QUA C8 C -5.598 -1.919 -0.508 1.00 . A A . 0 QUA C8 1 1
7 1200 1 1 1 QUA C9 C -4.171 -2.133 -0.997 1.00 . A A . 0 QUA C9 1 1
7 1201 1 1 1 QUA H13 H -2.984 -3.233 -4.724 1.00 . A A . 0 QUA H13 1 1
7 1202 1 1 1 QUA H141 H -2.081 -5.495 -4.823 1.00 . A A . 0 QUA H141 1 1
7 1203 1 1 1 QUA H142 H -3.292 -5.361 -3.549 1.00 . A A . 0 QUA H142 1 1
7 1204 1 1 1 QUA H143 H -1.578 -5.378 -3.137 1.00 . A A . 0 QUA H143 1 1
7 1205 1 1 1 QUA H15 H -0.910 -3.201 -5.381 1.00 . A A . 0 QUA H15 1 1
7 1206 1 1 1 QUA H16 H -5.778 -0.440 -1.798 1.00 . A A . 0 QUA H16 1 1
7 1207 1 1 1 QUA HC3 H -0.550 -2.595 -2.076 1.00 . A A . 0 QUA HC3 1 1
7 1208 1 1 1 QUA HC5 H -4.936 -3.343 -4.103 1.00 . A A . 0 QUA HC5 1 1
7 1209 1 1 1 QUA HC6 H -7.088 -3.573 -3.199 1.00 . A A . 0 QUA HC6 1 1
7 1210 1 1 1 QUA HC71 H -7.583 -2.644 -0.962 1.00 . A A . 0 QUA HC71 1 1
7 1211 1 1 1 QUA HC8 H -5.618 -1.977 0.570 1.00 . A A . 0 QUA HC8 1 1
7 1212 1 1 1 QUA N1 N -3.192 -1.709 -0.151 1.00 . A A . 0 QUA N1 1 1
7 1213 1 1 1 QUA O12 O 0.401 -1.515 -0.047 1.00 . A A . 0 QUA O12 1 1
7 1214 1 1 1 QUA O15 O -0.958 -3.135 -4.424 1.00 . A A . 0 QUA O15 1 1
7 1215 1 1 1 QUA O16 O -6.061 -0.623 -0.899 1.00 . A A . 0 QUA O16 1 1
7 1216 1 1 2 ILE C C -5.724 -4.661 1.987 1.00 . A A . 1 ILE C 1 1
7 1217 1 1 2 ILE CA C -6.872 -4.273 1.058 1.00 . A A . 1 ILE CA 1 1
7 1218 1 1 2 ILE CB C -8.068 -5.217 1.307 1.00 . A A . 1 ILE CB 1 1
7 1219 1 1 2 ILE CD1 C -8.828 -7.652 1.115 1.00 . A A . 1 ILE CD1 1 1
7 1220 1 1 2 ILE CG1 C -7.767 -6.625 0.773 1.00 . A A . 1 ILE CG1 1 1
7 1221 1 1 2 ILE CG2 C -9.324 -4.650 0.657 1.00 . A A . 1 ILE CG2 1 1
7 1222 1 1 2 ILE H H -5.504 -4.608 -0.417 1.00 . A A . 1 ILE H 1 1
7 1223 1 1 2 ILE HA H -7.181 -3.265 1.289 1.00 . A A . 1 ILE HA 1 1
7 1224 1 1 2 ILE HB H -8.238 -5.273 2.372 1.00 . A A . 1 ILE HB 1 1
7 1225 1 1 2 ILE HD11 H -9.745 -7.409 0.599 1.00 . A A . 1 ILE HD11 1 1
7 1226 1 1 2 ILE HD12 H -9.003 -7.646 2.181 1.00 . A A . 1 ILE HD12 1 1
7 1227 1 1 2 ILE HD13 H -8.492 -8.632 0.812 1.00 . A A . 1 ILE HD13 1 1
7 1228 1 1 2 ILE HG12 H -7.685 -6.584 -0.303 1.00 . A A . 1 ILE HG12 1 1
7 1229 1 1 2 ILE HG13 H -6.830 -6.968 1.186 1.00 . A A . 1 ILE HG13 1 1
7 1230 1 1 2 ILE HG21 H -9.214 -4.669 -0.417 1.00 . A A . 1 ILE HG21 1 1
7 1231 1 1 2 ILE HG22 H -9.469 -3.631 0.986 1.00 . A A . 1 ILE HG22 1 1
7 1232 1 1 2 ILE HG23 H -10.179 -5.243 0.944 1.00 . A A . 1 ILE HG23 1 1
7 1233 1 1 2 ILE N N -6.436 -4.310 -0.370 1.00 . A A . 1 ILE N 1 1
7 1234 1 1 2 ILE O O -5.747 -4.363 3.181 1.00 . A A . 1 ILE O 1 1
7 1235 1 1 3 ALA C C -2.391 -6.047 1.214 1.00 . A A . 2 ALA C 1 1
7 1236 1 1 3 ALA CA C -3.541 -5.735 2.164 1.00 . A A . 2 ALA CA 1 1
7 1237 1 1 3 ALA CB C -3.849 -6.938 3.042 1.00 . A A . 2 ALA CB 1 1
7 1238 1 1 3 ALA H H -4.773 -5.544 0.472 1.00 . A A . 2 ALA H 1 1
7 1239 1 1 3 ALA HA H -3.257 -4.914 2.797 1.00 . A A . 2 ALA HA 1 1
7 1240 1 1 3 ALA HB1 H -2.970 -7.199 3.613 1.00 . A A . 2 ALA HB1 1 1
7 1241 1 1 3 ALA HB2 H -4.137 -7.772 2.421 1.00 . A A . 2 ALA HB2 1 1
7 1242 1 1 3 ALA HB3 H -4.657 -6.693 3.716 1.00 . A A . 2 ALA HB3 1 1
7 1243 1 1 3 ALA N N -4.722 -5.327 1.420 1.00 . A A . 2 ALA N 1 1
7 1244 1 1 3 ALA O O -2.522 -6.892 0.328 1.00 . A A . 2 ALA O 1 1
7 1245 1 1 4 DHA C C 0.837 -4.294 0.907 1.00 . A A . 3 DHA C 1 1
7 1246 1 1 4 DHA CA C -0.112 -5.302 0.518 1.00 . A A . 3 DHA CA 1 1
7 1247 1 1 4 DHA CB C 0.110 -6.069 -0.536 1.00 . A A . 3 DHA CB 1 1
7 1248 1 1 4 DHA H H -1.213 -4.837 2.242 1.00 . A A . 3 DHA H 1 1
7 1249 1 1 4 DHA HB1 H -0.592 -6.827 -0.807 1.00 . A A . 3 DHA HB1 1 1
7 1250 1 1 4 DHA HB2 H 1.009 -5.937 -1.118 1.00 . A A . 3 DHA HB2 1 1
7 1251 1 1 4 DHA N N -1.268 -5.361 1.416 1.00 . A A . 3 DHA N 1 1
7 1252 1 1 4 DHA O O 0.587 -3.639 1.918 1.00 . A A . 3 DHA O 1 1
7 1253 1 1 5 ALA C C 3.503 -2.368 -0.544 1.00 . A A . 4 ALA C 1 1
7 1254 1 1 5 ALA CA C 2.991 -3.261 0.580 1.00 . A A . 4 ALA CA 1 1
7 1255 1 1 5 ALA CB C 4.064 -4.192 1.095 1.00 . A A . 4 ALA CB 1 1
7 1256 1 1 5 ALA H H 1.900 -4.451 -0.767 1.00 . A A . 4 ALA H 1 1
7 1257 1 1 5 ALA HA H 2.657 -2.642 1.400 1.00 . A A . 4 ALA HA 1 1
7 1258 1 1 5 ALA HB1 H 4.619 -3.710 1.883 1.00 . A A . 4 ALA HB1 1 1
7 1259 1 1 5 ALA HB2 H 4.729 -4.457 0.287 1.00 . A A . 4 ALA HB2 1 1
7 1260 1 1 5 ALA HB3 H 3.588 -5.089 1.480 1.00 . A A . 4 ALA HB3 1 1
7 1261 1 1 5 ALA N N 1.879 -4.067 0.134 1.00 . A A . 4 ALA N 1 1
7 1262 1 1 5 ALA O O 4.042 -2.858 -1.536 1.00 . A A . 4 ALA O 1 1
7 1263 1 1 6 SER C C 2.618 -0.211 -2.554 1.00 . A A . 5 SER C 1 1
7 1264 1 1 6 SER CA C 3.586 -0.071 -1.486 1.00 . A A . 5 SER CA 1 1
7 1265 1 1 6 SER CB C 5.040 -0.180 -2.010 1.00 . A A . 5 SER CB 1 1
7 1266 1 1 6 SER H H 3.015 -0.726 0.496 1.00 . A A . 5 SER H 1 1
7 1267 1 1 6 SER HB2 H 5.175 -1.122 -2.518 1.00 . A A . 5 SER HB2 1 1
7 1268 1 1 6 SER HB3 H 5.236 0.630 -2.698 1.00 . A A . 5 SER HB3 1 1
7 1269 1 1 6 SER N N 3.324 -1.053 -0.374 1.00 . A A . 5 SER N 1 1
7 1270 1 1 7 . C C -0.432 0.668 -4.163 1.00 . A A . 6 BB9 C 1 1
7 1271 1 1 7 . CA C 0.837 0.080 -3.795 1.00 . A A . 6 BB9 CA 1 1
7 1272 1 1 7 . CB C 1.473 -0.941 -4.563 1.00 . A A . 6 BB9 CB 1 1
7 1273 1 1 7 . HB H 1.100 -1.372 -5.474 1.00 . A A . 6 BB9 HB 1 1
7 1274 1 1 7 . N N 1.515 0.445 -2.692 1.00 . A A . 6 BB9 N 1 1
7 1275 1 1 7 . O O -1.107 0.332 -5.138 1.00 . A A . 6 BB9 O 1 1
7 1276 1 1 7 . SG S 2.910 -1.358 -3.805 1.00 . A A . 6 BB9 SG 1 1
7 1277 1 1 8 THR C C -2.059 3.721 -3.006 1.00 . A A . 7 THR C 1 1
7 1278 1 1 8 THR CA C -2.116 2.240 -3.375 1.00 . A A . 7 THR CA 1 1
7 1279 1 1 8 THR CB C -3.074 1.470 -2.433 1.00 . A A . 7 THR CB 1 1
7 1280 1 1 8 THR CG2 C -3.144 2.082 -1.037 1.00 . A A . 7 THR CG2 1 1
7 1281 1 1 8 THR H H -0.130 2.001 -2.703 1.00 . A A . 7 THR H 1 1
7 1282 1 1 8 THR HA H -2.491 2.149 -4.385 1.00 . A A . 7 THR HA 1 1
7 1283 1 1 8 THR HB H -2.701 0.459 -2.339 1.00 . A A . 7 THR HB 1 1
7 1284 1 1 8 THR HG1 H -4.713 0.530 -2.998 1.00 . A A . 7 THR HG1 1 1
7 1285 1 1 8 THR HG21 H -2.149 2.307 -0.692 1.00 . A A . 7 THR HG21 1 1
7 1286 1 1 8 THR HG22 H -3.606 1.379 -0.360 1.00 . A A . 7 THR HG22 1 1
7 1287 1 1 8 THR HG23 H -3.732 2.989 -1.067 1.00 . A A . 7 THR HG23 1 1
7 1288 1 1 8 THR N N -0.787 1.651 -3.340 1.00 . A A . 7 THR N 1 1
7 1289 1 1 8 THR O O -1.020 4.221 -2.576 1.00 . A A . 7 THR O 1 1
7 1290 1 1 8 THR OG1 O -4.390 1.433 -2.997 1.00 . A A . 7 THR OG1 1 1
7 1291 1 1 9 DBU C C -4.194 6.355 -1.965 1.00 . A A . 8 DBU C 1 1
7 1292 1 1 9 DBU CA C -3.291 5.872 -3.027 1.00 . A A . 8 DBU CA 1 1
7 1293 1 1 9 DBU CB C -2.655 6.756 -3.774 1.00 . A A . 8 DBU CB 1 1
7 1294 1 1 9 DBU CG C -1.694 6.368 -4.909 1.00 . A A . 8 DBU CG 1 1
7 1295 1 1 9 DBU HG1 H -0.925 5.714 -4.522 1.00 . A A . 8 DBU HG1 1 1
7 1296 1 1 9 DBU HG2 H -1.238 7.259 -5.315 1.00 . A A . 8 DBU HG2 1 1
7 1297 1 1 9 DBU HG3 H -2.243 5.858 -5.687 1.00 . A A . 8 DBU HG3 1 1
7 1298 1 1 9 DBU N N -3.177 4.418 -3.177 1.00 . A A . 8 DBU N 1 1
7 1299 1 1 10 . C C -6.013 5.654 1.036 1.00 . A A . 9 DCY C 1 1
7 1300 1 1 10 . CA C -5.711 6.352 -0.272 1.00 . A A . 9 DCY CA 1 1
7 1301 1 1 10 . CB C -4.974 7.657 -0.026 1.00 . A A . 9 DCY CB 1 1
7 1302 1 1 10 . HA H -6.636 6.592 -0.759 1.00 . A A . 9 DCY HA 1 1
7 1303 1 1 10 . HB2 H -5.659 8.419 0.335 1.00 . A A . 9 DCY HB2 1 1
7 1304 1 1 10 . HB3 H -4.153 7.519 0.654 1.00 . A A . 9 DCY HB3 1 1
7 1305 1 1 10 . N N -4.912 5.567 -1.216 1.00 . A A . 9 DCY N 1 1
7 1306 1 1 10 . O O -6.714 6.244 1.860 1.00 . A A . 9 DCY O 1 1
7 1307 1 1 10 . SG S -4.344 8.056 -1.651 1.00 . A A . 9 DCY SG 1 1
7 1308 1 1 11 . C C -4.671 3.490 3.334 1.00 . A A . 10 TS9 C 1 1
7 1309 1 1 11 . CA C -5.872 3.656 2.424 1.00 . A A . 10 TS9 CA 1 1
7 1310 1 1 11 . CB C -6.472 2.265 2.024 1.00 . A A . 10 TS9 CB 1 1
7 1311 1 1 11 . CD1 C -8.101 1.284 0.232 1.00 . A A . 10 TS9 CD1 1 1
7 1312 1 1 11 . CG1 C -7.256 2.465 0.682 1.00 . A A . 10 TS9 CG1 1 1
7 1313 1 1 11 . CG2 C -7.372 1.751 3.101 1.00 . A A . 10 TS9 CG2 1 1
7 1314 1 1 11 . H H -4.888 4.057 0.588 1.00 . A A . 10 TS9 H 1 1
7 1315 1 1 11 . HA H -6.621 4.213 2.965 1.00 . A A . 10 TS9 HA 1 1
7 1316 1 1 11 . HD11 H -7.601 0.364 0.489 1.00 . A A . 10 TS9 HD11 1 1
7 1317 1 1 11 . HD12 H -8.241 1.332 -0.839 1.00 . A A . 10 TS9 HD12 1 1
7 1318 1 1 11 . HD13 H -9.062 1.323 0.722 1.00 . A A . 10 TS9 HD13 1 1
7 1319 1 1 11 . HD2 H -7.984 4.227 0.172 1.00 . A A . 10 TS9 HD2 1 1
7 1320 1 1 11 . HG1 H -6.551 2.695 -0.105 1.00 . A A . 10 TS9 HG1 1 1
7 1321 1 1 11 . HG21 H -6.855 1.784 4.049 1.00 . A A . 10 TS9 HG21 1 1
7 1322 1 1 11 . HG22 H -7.654 0.732 2.881 1.00 . A A . 10 TS9 HG22 1 1
7 1323 1 1 11 . HG23 H -8.258 2.366 3.156 1.00 . A A . 10 TS9 HG23 1 1
7 1324 1 1 11 . HG3 H -5.274 0.825 2.595 1.00 . A A . 10 TS9 HG3 1 1
7 1325 1 1 11 . N N -5.511 4.436 1.243 1.00 . A A . 10 TS9 N 1 1
7 1326 1 1 11 . OD2 O -8.112 3.597 0.885 1.00 . A A . 10 TS9 OD2 1 1
7 1327 1 1 11 . OG3 O -5.417 1.346 1.802 1.00 . A A . 10 TS9 OG3 1 1
7 1328 1 1 12 . C C -1.442 2.182 4.051 1.00 . A A . 11 BB9 C 1 1
7 1329 1 1 12 . CA C -2.722 2.854 4.077 1.00 . A A . 11 BB9 CA 1 1
7 1330 1 1 12 . CB C -3.154 3.629 5.198 1.00 . A A . 11 BB9 CB 1 1
7 1331 1 1 12 . HB H -2.603 3.789 6.099 1.00 . A A . 11 BB9 HB 1 1
7 1332 1 1 12 . N N -3.609 2.809 3.061 1.00 . A A . 11 BB9 N 1 1
7 1333 1 1 12 . O O -0.614 2.227 4.962 1.00 . A A . 11 BB9 O 1 1
7 1334 1 1 12 . SG S -4.676 4.250 4.871 1.00 . A A . 11 BB9 SG 1 1
7 1335 1 1 13 THR C C 0.716 1.368 1.464 1.00 . A A . 12 THR C 1 1
7 1336 1 1 13 THR CA C 0.014 0.784 2.688 1.00 . A A . 12 THR CA 1 1
7 1337 1 1 13 THR CB C -0.211 -0.733 2.539 1.00 . A A . 12 THR CB 1 1
7 1338 1 1 13 THR CG2 C -0.769 -1.329 3.821 1.00 . A A . 12 THR CG2 1 1
7 1339 1 1 13 THR H H -1.961 1.442 2.260 1.00 . A A . 12 THR H 1 1
7 1340 1 1 13 THR HA H 0.644 0.933 3.552 1.00 . A A . 12 THR HA 1 1
7 1341 1 1 13 THR HB H 0.728 -1.218 2.307 1.00 . A A . 12 THR HB 1 1
7 1342 1 1 13 THR HG21 H -0.070 -1.169 4.627 1.00 . A A . 12 THR HG21 1 1
7 1343 1 1 13 THR HG22 H -0.927 -2.388 3.687 1.00 . A A . 12 THR HG22 1 1
7 1344 1 1 13 THR HG23 H -1.709 -0.852 4.059 1.00 . A A . 12 THR HG23 1 1
7 1345 1 1 13 THR N N -1.243 1.488 2.932 1.00 . A A . 12 THR N 1 1
7 1346 1 1 13 THR OG1 O -1.212 -1.011 1.478 1.00 . A A . 12 THR OG1 1 1
7 1347 1 1 14 . C C 3.500 1.341 -0.812 1.00 . A A . 13 BB9 C 1 1
7 1348 1 1 14 . CA C 2.215 1.669 -0.107 1.00 . A A . 13 BB9 CA 1 1
7 1349 1 1 14 . CB C 1.299 2.705 -0.469 1.00 . A A . 13 BB9 CB 1 1
7 1350 1 1 14 . HB H 1.412 3.385 -1.300 1.00 . A A . 13 BB9 HB 1 1
7 1351 1 1 14 . N N 1.843 0.952 0.979 1.00 . A A . 13 BB9 N 1 1
7 1352 1 1 14 . SG S 0.015 2.690 0.619 1.00 . A A . 13 BB9 SG 1 1
7 1353 1 1 15 . C C 6.742 1.391 1.104 1.00 . A A . 14 DSN C 1 1
7 1354 1 1 15 . CA C 5.892 1.269 -0.159 1.00 . A A . 14 DSN CA 1 1
7 1355 1 1 15 . CB C 6.023 -0.088 -0.853 1.00 . A A . 14 DSN CB 1 1
7 1356 1 1 15 . H H 4.419 2.382 0.654 1.00 . A A . 14 DSN H 1 1
7 1357 1 1 15 . HA H 6.171 2.049 -0.853 1.00 . A A . 14 DSN HA 1 1
7 1358 1 1 15 . HB2 H 5.811 -0.878 -0.148 1.00 . A A . 14 DSN HB2 1 1
7 1359 1 1 15 . HB3 H 7.027 -0.203 -1.235 1.00 . A A . 14 DSN HB3 1 1
7 1360 1 1 15 . N N 4.499 1.489 0.258 1.00 . A A . 14 DSN N 1 1
7 1361 1 1 16 . C C 9.914 1.293 2.729 1.00 . A A . 15 BB9 C 1 1
7 1362 1 1 16 . CA C 8.507 1.405 2.401 1.00 . A A . 15 BB9 CA 1 1
7 1363 1 1 16 . CB C 7.509 1.702 3.381 1.00 . A A . 15 BB9 CB 1 1
7 1364 1 1 16 . HB H 7.687 1.867 4.433 1.00 . A A . 15 BB9 HB 1 1
7 1365 1 1 16 . N N 8.025 1.242 1.149 1.00 . A A . 15 BB9 N 1 1
7 1366 1 1 16 . O O 10.378 1.437 3.859 1.00 . A A . 15 BB9 O 1 1
7 1367 1 1 16 . SG S 6.008 1.749 2.617 1.00 . A A . 15 BB9 SG 1 1
7 1368 1 1 17 DHA C C 12.620 0.391 0.335 1.00 . A A . 16 DHA C 1 1
7 1369 1 1 17 DHA CA C 12.124 0.824 1.634 1.00 . A A . 16 DHA CA 1 1
7 1370 1 1 17 DHA CB C 12.949 1.017 2.654 1.00 . A A . 16 DHA CB 1 1
7 1371 1 1 17 DHA H H 10.184 0.901 0.810 1.00 . A A . 16 DHA H 1 1
7 1372 1 1 17 DHA HB1 H 12.566 1.337 3.609 1.00 . A A . 16 DHA HB1 1 1
7 1373 1 1 17 DHA HB2 H 14.008 0.853 2.528 1.00 . A A . 16 DHA HB2 1 1
7 1374 1 1 17 DHA N N 10.661 1.005 1.659 1.00 . A A . 16 DHA N 1 1
7 1375 1 1 17 DHA O O 11.786 0.236 -0.555 1.00 . A A . 16 DHA O 1 1
7 1376 1 1 18 DHA C C 16.017 -0.499 -0.901 1.00 . A A . 17 DHA C 1 1
7 1377 1 1 18 DHA CA C 14.593 -0.262 -1.074 1.00 . A A . 17 DHA CA 1 1
7 1378 1 1 18 DHA CB C 14.007 -0.438 -2.249 1.00 . A A . 17 DHA CB 1 1
7 1379 1 1 18 DHA H H 14.498 0.317 0.953 1.00 . A A . 17 DHA H 1 1
7 1380 1 1 18 DHA HB1 H 12.949 -0.259 -2.361 1.00 . A A . 17 DHA HB1 1 1
7 1381 1 1 18 DHA HB2 H 14.589 -0.763 -3.099 1.00 . A A . 17 DHA HB2 1 1
7 1382 1 1 18 DHA N N 13.929 0.176 0.169 1.00 . A A . 17 DHA N 1 1
7 1383 1 1 18 DHA O O 16.491 -0.315 0.219 1.00 . A A . 17 DHA O 1 1
7 1384 1 1 19 NH2 HN1 H 17.706 -1.060 -1.814 1.00 . A A . 18 NH2 HN1 1 1
7 1385 1 1 19 NH2 HN2 H 16.318 -1.032 -2.807 1.00 . A A . 18 NH2 HN2 1 1
7 1386 1 1 19 NH2 N N 16.747 -0.900 -1.936 1.00 . A A . 18 NH2 N 1 1
8 1387 1 1 1 QUA C10 C -3.916 -2.668 -2.240 1.00 . A A . 0 QUA C10 1 1
8 1388 1 1 1 QUA C11 C -0.754 -1.454 0.307 1.00 . A A . 0 QUA C11 1 1
8 1389 1 1 1 QUA C13 C -2.246 -3.488 -3.995 1.00 . A A . 0 QUA C13 1 1
8 1390 1 1 1 QUA C14 C -2.318 -5.004 -3.893 1.00 . A A . 0 QUA C14 1 1
8 1391 1 1 1 QUA C2 C -1.888 -1.873 -0.573 1.00 . A A . 0 QUA C2 1 1
8 1392 1 1 1 QUA C3 C -1.561 -2.447 -1.793 1.00 . A A . 0 QUA C3 1 1
8 1393 1 1 1 QUA C4 C -2.586 -2.855 -2.646 1.00 . A A . 0 QUA C4 1 1
8 1394 1 1 1 QUA C5 C -5.064 -3.067 -3.072 1.00 . A A . 0 QUA C5 1 1
8 1395 1 1 1 QUA C6 C -6.258 -3.191 -2.573 1.00 . A A . 0 QUA C6 1 1
8 1396 1 1 1 QUA C7 C -6.546 -2.936 -1.089 1.00 . A A . 0 QUA C7 1 1
8 1397 1 1 1 QUA C8 C -5.574 -1.865 -0.517 1.00 . A A . 0 QUA C8 1 1
8 1398 1 1 1 QUA C9 C -4.147 -2.086 -1.003 1.00 . A A . 0 QUA C9 1 1
8 1399 1 1 1 QUA H13 H -2.959 -3.164 -4.737 1.00 . A A . 0 QUA H13 1 1
8 1400 1 1 1 QUA H141 H -1.585 -5.352 -3.181 1.00 . A A . 0 QUA H141 1 1
8 1401 1 1 1 QUA H142 H -2.117 -5.441 -4.860 1.00 . A A . 0 QUA H142 1 1
8 1402 1 1 1 QUA H143 H -3.305 -5.298 -3.564 1.00 . A A . 0 QUA H143 1 1
8 1403 1 1 1 QUA H15 H -0.770 -2.192 -4.185 1.00 . A A . 0 QUA H15 1 1
8 1404 1 1 1 QUA H16 H -5.475 0.105 -0.494 1.00 . A A . 0 QUA H16 1 1
8 1405 1 1 1 QUA HC3 H -0.528 -2.579 -2.076 1.00 . A A . 0 QUA HC3 1 1
8 1406 1 1 1 QUA HC5 H -4.915 -3.260 -4.124 1.00 . A A . 0 QUA HC5 1 1
8 1407 1 1 1 QUA HC6 H -7.069 -3.485 -3.222 1.00 . A A . 0 QUA HC6 1 1
8 1408 1 1 1 QUA HC71 H -7.560 -2.591 -0.970 1.00 . A A . 0 QUA HC71 1 1
8 1409 1 1 1 QUA HC8 H -5.598 -1.929 0.561 1.00 . A A . 0 QUA HC8 1 1
8 1410 1 1 1 QUA N1 N -3.167 -1.680 -0.152 1.00 . A A . 0 QUA N1 1 1
8 1411 1 1 1 QUA O12 O 0.426 -1.522 -0.038 1.00 . A A . 0 QUA O12 1 1
8 1412 1 1 1 QUA O15 O -0.934 -3.106 -4.426 1.00 . A A . 0 QUA O15 1 1
8 1413 1 1 1 QUA O16 O -6.031 -0.563 -0.902 1.00 . A A . 0 QUA O16 1 1
8 1414 1 1 2 ILE C C -5.731 -4.643 1.959 1.00 . A A . 1 ILE C 1 1
8 1415 1 1 2 ILE CA C -6.864 -4.248 1.018 1.00 . A A . 1 ILE CA 1 1
8 1416 1 1 2 ILE CB C -8.055 -5.207 1.227 1.00 . A A . 1 ILE CB 1 1
8 1417 1 1 2 ILE CD1 C -8.771 -7.646 0.971 1.00 . A A . 1 ILE CD1 1 1
8 1418 1 1 2 ILE CG1 C -7.753 -6.581 0.617 1.00 . A A . 1 ILE CG1 1 1
8 1419 1 1 2 ILE CG2 C -9.319 -4.612 0.620 1.00 . A A . 1 ILE CG2 1 1
8 1420 1 1 2 ILE H H -5.465 -4.537 -0.435 1.00 . A A . 1 ILE H 1 1
8 1421 1 1 2 ILE HA H -7.187 -3.245 1.260 1.00 . A A . 1 ILE HA 1 1
8 1422 1 1 2 ILE HB H -8.215 -5.319 2.289 1.00 . A A . 1 ILE HB 1 1
8 1423 1 1 2 ILE HD11 H -8.870 -7.706 2.045 1.00 . A A . 1 ILE HD11 1 1
8 1424 1 1 2 ILE HD12 H -8.443 -8.600 0.587 1.00 . A A . 1 ILE HD12 1 1
8 1425 1 1 2 ILE HD13 H -9.726 -7.392 0.535 1.00 . A A . 1 ILE HD13 1 1
8 1426 1 1 2 ILE HG12 H -7.731 -6.494 -0.459 1.00 . A A . 1 ILE HG12 1 1
8 1427 1 1 2 ILE HG13 H -6.787 -6.919 0.964 1.00 . A A . 1 ILE HG13 1 1
8 1428 1 1 2 ILE HG21 H -9.493 -3.633 1.041 1.00 . A A . 1 ILE HG21 1 1
8 1429 1 1 2 ILE HG22 H -10.161 -5.251 0.838 1.00 . A A . 1 ILE HG22 1 1
8 1430 1 1 2 ILE HG23 H -9.198 -4.527 -0.451 1.00 . A A . 1 ILE HG23 1 1
8 1431 1 1 2 ILE N N -6.402 -4.257 -0.402 1.00 . A A . 1 ILE N 1 1
8 1432 1 1 2 ILE O O -5.774 -4.362 3.157 1.00 . A A . 1 ILE O 1 1
8 1433 1 1 3 ALA C C -2.392 -6.024 1.215 1.00 . A A . 2 ALA C 1 1
8 1434 1 1 3 ALA CA C -3.551 -5.716 2.154 1.00 . A A . 2 ALA CA 1 1
8 1435 1 1 3 ALA CB C -3.872 -6.925 3.015 1.00 . A A . 2 ALA CB 1 1
8 1436 1 1 3 ALA H H -4.756 -5.498 0.446 1.00 . A A . 2 ALA H 1 1
8 1437 1 1 3 ALA HA H -3.272 -4.902 2.798 1.00 . A A . 2 ALA HA 1 1
8 1438 1 1 3 ALA HB1 H -4.675 -6.682 3.693 1.00 . A A . 2 ALA HB1 1 1
8 1439 1 1 3 ALA HB2 H -2.995 -7.207 3.581 1.00 . A A . 2 ALA HB2 1 1
8 1440 1 1 3 ALA HB3 H -4.170 -7.748 2.382 1.00 . A A . 2 ALA HB3 1 1
8 1441 1 1 3 ALA N N -4.718 -5.298 1.398 1.00 . A A . 2 ALA N 1 1
8 1442 1 1 3 ALA O O -2.516 -6.861 0.322 1.00 . A A . 2 ALA O 1 1
8 1443 1 1 4 DHA C C 0.844 -4.278 0.942 1.00 . A A . 3 DHA C 1 1
8 1444 1 1 4 DHA CA C -0.102 -5.286 0.548 1.00 . A A . 3 DHA CA 1 1
8 1445 1 1 4 DHA CB C 0.130 -6.054 -0.502 1.00 . A A . 3 DHA CB 1 1
8 1446 1 1 4 DHA H H -1.220 -4.821 2.262 1.00 . A A . 3 DHA H 1 1
8 1447 1 1 4 DHA HB1 H -0.570 -6.811 -0.778 1.00 . A A . 3 DHA HB1 1 1
8 1448 1 1 4 DHA HB2 H 1.035 -5.925 -1.075 1.00 . A A . 3 DHA HB2 1 1
8 1449 1 1 4 DHA N N -1.267 -5.343 1.433 1.00 . A A . 3 DHA N 1 1
8 1450 1 1 4 DHA O O 0.590 -3.621 1.951 1.00 . A A . 3 DHA O 1 1
8 1451 1 1 5 ALA C C 3.509 -2.360 -0.520 1.00 . A A . 4 ALA C 1 1
8 1452 1 1 5 ALA CA C 2.994 -3.239 0.612 1.00 . A A . 4 ALA CA 1 1
8 1453 1 1 5 ALA CB C 4.066 -4.165 1.141 1.00 . A A . 4 ALA CB 1 1
8 1454 1 1 5 ALA H H 1.910 -4.438 -0.730 1.00 . A A . 4 ALA H 1 1
8 1455 1 1 5 ALA HA H 2.656 -2.612 1.423 1.00 . A A . 4 ALA HA 1 1
8 1456 1 1 5 ALA HB1 H 4.679 -4.510 0.323 1.00 . A A . 4 ALA HB1 1 1
8 1457 1 1 5 ALA HB2 H 3.583 -5.014 1.612 1.00 . A A . 4 ALA HB2 1 1
8 1458 1 1 5 ALA HB3 H 4.674 -3.644 1.864 1.00 . A A . 4 ALA HB3 1 1
8 1459 1 1 5 ALA N N 1.887 -4.050 0.169 1.00 . A A . 4 ALA N 1 1
8 1460 1 1 5 ALA O O 4.046 -2.861 -1.507 1.00 . A A . 4 ALA O 1 1
8 1461 1 1 6 SER C C 2.587 -0.251 -2.546 1.00 . A A . 5 SER C 1 1
8 1462 1 1 6 SER CA C 3.570 -0.079 -1.497 1.00 . A A . 5 SER CA 1 1
8 1463 1 1 6 SER CB C 5.018 -0.180 -2.042 1.00 . A A . 5 SER CB 1 1
8 1464 1 1 6 SER H H 3.052 -0.703 0.510 1.00 . A A . 5 SER H 1 1
8 1465 1 1 6 SER HB2 H 5.160 -1.137 -2.518 1.00 . A A . 5 SER HB2 1 1
8 1466 1 1 6 SER HB3 H 5.185 0.606 -2.765 1.00 . A A . 5 SER HB3 1 1
8 1467 1 1 6 SER N N 3.336 -1.042 -0.363 1.00 . A A . 5 SER N 1 1
8 1468 1 1 7 . C C -0.496 0.571 -4.112 1.00 . A A . 6 BB9 C 1 1
8 1469 1 1 7 . CA C 0.783 -0.002 -3.761 1.00 . A A . 6 BB9 CA 1 1
8 1470 1 1 7 . CB C 1.416 -1.029 -4.523 1.00 . A A . 6 BB9 CB 1 1
8 1471 1 1 7 . HB H 1.032 -1.479 -5.419 1.00 . A A . 6 BB9 HB 1 1
8 1472 1 1 7 . N N 1.476 0.390 -2.677 1.00 . A A . 6 BB9 N 1 1
8 1473 1 1 7 . O O -1.192 0.213 -5.063 1.00 . A A . 6 BB9 O 1 1
8 1474 1 1 7 . SG S 2.872 -1.418 -3.781 1.00 . A A . 6 BB9 SG 1 1
8 1475 1 1 8 THR C C -2.072 3.653 -2.950 1.00 . A A . 7 THR C 1 1
8 1476 1 1 8 THR CA C -2.151 2.177 -3.335 1.00 . A A . 7 THR CA 1 1
8 1477 1 1 8 THR CB C -3.122 1.409 -2.402 1.00 . A A . 7 THR CB 1 1
8 1478 1 1 8 THR CG2 C -3.225 2.032 -1.012 1.00 . A A . 7 THR CG2 1 1
8 1479 1 1 8 THR H H -0.166 1.921 -2.674 1.00 . A A . 7 THR H 1 1
8 1480 1 1 8 THR HA H -2.525 2.103 -4.346 1.00 . A A . 7 THR HA 1 1
8 1481 1 1 8 THR HB H -2.742 0.401 -2.293 1.00 . A A . 7 THR HB 1 1
8 1482 1 1 8 THR HG1 H -4.380 0.883 -3.826 1.00 . A A . 7 THR HG1 1 1
8 1483 1 1 8 THR HG21 H -3.819 2.933 -1.062 1.00 . A A . 7 THR HG21 1 1
8 1484 1 1 8 THR HG22 H -2.239 2.271 -0.649 1.00 . A A . 7 THR HG22 1 1
8 1485 1 1 8 THR HG23 H -3.694 1.330 -0.339 1.00 . A A . 7 THR HG23 1 1
8 1486 1 1 8 THR N N -0.831 1.571 -3.302 1.00 . A A . 7 THR N 1 1
8 1487 1 1 8 THR O O -1.044 4.119 -2.459 1.00 . A A . 7 THR O 1 1
8 1488 1 1 8 THR OG1 O -4.426 1.356 -2.992 1.00 . A A . 7 THR OG1 1 1
8 1489 1 1 9 DBU C C -4.127 6.331 -1.944 1.00 . A A . 8 DBU C 1 1
8 1490 1 1 9 DBU CA C -3.237 5.838 -3.013 1.00 . A A . 8 DBU CA 1 1
8 1491 1 1 9 DBU CB C -2.579 6.711 -3.750 1.00 . A A . 8 DBU CB 1 1
8 1492 1 1 9 DBU CG C -1.626 6.308 -4.887 1.00 . A A . 8 DBU CG 1 1
8 1493 1 1 9 DBU HG1 H -1.147 7.189 -5.287 1.00 . A A . 8 DBU HG1 1 1
8 1494 1 1 9 DBU HG2 H -2.186 5.817 -5.669 1.00 . A A . 8 DBU HG2 1 1
8 1495 1 1 9 DBU HG3 H -0.874 5.630 -4.505 1.00 . A A . 8 DBU HG3 1 1
8 1496 1 1 9 DBU N N -3.157 4.383 -3.175 1.00 . A A . 8 DBU N 1 1
8 1497 1 1 10 . C C -5.962 5.642 1.053 1.00 . A A . 9 DCY C 1 1
8 1498 1 1 10 . CA C -5.641 6.346 -0.248 1.00 . A A . 9 DCY CA 1 1
8 1499 1 1 10 . CB C -4.869 7.629 0.012 1.00 . A A . 9 DCY CB 1 1
8 1500 1 1 10 . HA H -6.559 6.616 -0.731 1.00 . A A . 9 DCY HA 1 1
8 1501 1 1 10 . HB2 H -5.532 8.403 0.386 1.00 . A A . 9 DCY HB2 1 1
8 1502 1 1 10 . HB3 H -4.049 7.459 0.687 1.00 . A A . 9 DCY HB3 1 1
8 1503 1 1 10 . N N -4.862 5.552 -1.202 1.00 . A A . 9 DCY N 1 1
8 1504 1 1 10 . O O -6.626 6.252 1.892 1.00 . A A . 9 DCY O 1 1
8 1505 1 1 10 . SG S -4.235 8.032 -1.611 1.00 . A A . 9 DCY SG 1 1
8 1506 1 1 11 . C C -4.699 3.453 3.334 1.00 . A A . 10 TS9 C 1 1
8 1507 1 1 11 . CA C -5.896 3.627 2.418 1.00 . A A . 10 TS9 CA 1 1
8 1508 1 1 11 . CB C -6.511 2.243 2.013 1.00 . A A . 10 TS9 CB 1 1
8 1509 1 1 11 . CD1 C -8.137 1.294 0.199 1.00 . A A . 10 TS9 CD1 1 1
8 1510 1 1 11 . CG1 C -7.269 2.453 0.657 1.00 . A A . 10 TS9 CG1 1 1
8 1511 1 1 11 . CG2 C -7.438 1.749 3.078 1.00 . A A . 10 TS9 CG2 1 1
8 1512 1 1 11 . H H -4.925 3.999 0.569 1.00 . A A . 10 TS9 H 1 1
8 1513 1 1 11 . HA H -6.641 4.194 2.952 1.00 . A A . 10 TS9 HA 1 1
8 1514 1 1 11 . HD11 H -8.280 1.354 -0.870 1.00 . A A . 10 TS9 HD11 1 1
8 1515 1 1 11 . HD12 H -9.095 1.348 0.693 1.00 . A A . 10 TS9 HD12 1 1
8 1516 1 1 11 . HD13 H -7.657 0.361 0.448 1.00 . A A . 10 TS9 HD13 1 1
8 1517 1 1 11 . HD2 H -8.980 3.329 1.100 1.00 . A A . 10 TS9 HD2 1 1
8 1518 1 1 11 . HG1 H -6.547 2.659 -0.121 1.00 . A A . 10 TS9 HG1 1 1
8 1519 1 1 11 . HG21 H -7.732 0.733 2.859 1.00 . A A . 10 TS9 HG21 1 1
8 1520 1 1 11 . HG22 H -8.316 2.378 3.112 1.00 . A A . 10 TS9 HG22 1 1
8 1521 1 1 11 . HG23 H -6.937 1.778 4.034 1.00 . A A . 10 TS9 HG23 1 1
8 1522 1 1 11 . HG3 H -5.192 1.324 0.895 1.00 . A A . 10 TS9 HG3 1 1
8 1523 1 1 11 . N N -5.518 4.401 1.238 1.00 . A A . 10 TS9 N 1 1
8 1524 1 1 11 . OD2 O -8.099 3.606 0.836 1.00 . A A . 10 TS9 OD2 1 1
8 1525 1 1 11 . OG3 O -5.468 1.307 1.814 1.00 . A A . 10 TS9 OG3 1 1
8 1526 1 1 12 . C C -1.463 2.156 4.057 1.00 . A A . 11 BB9 C 1 1
8 1527 1 1 12 . CA C -2.750 2.819 4.084 1.00 . A A . 11 BB9 CA 1 1
8 1528 1 1 12 . CB C -3.197 3.577 5.211 1.00 . A A . 11 BB9 CB 1 1
8 1529 1 1 12 . HB H -2.652 3.729 6.119 1.00 . A A . 11 BB9 HB 1 1
8 1530 1 1 12 . N N -3.629 2.782 3.060 1.00 . A A . 11 BB9 N 1 1
8 1531 1 1 12 . O O -0.643 2.194 4.975 1.00 . A A . 11 BB9 O 1 1
8 1532 1 1 12 . SG S -4.719 4.192 4.881 1.00 . A A . 11 BB9 SG 1 1
8 1533 1 1 13 THR C C 0.705 1.376 1.450 1.00 . A A . 12 THR C 1 1
8 1534 1 1 13 THR CA C 0.018 0.793 2.682 1.00 . A A . 12 THR CA 1 1
8 1535 1 1 13 THR CB C -0.186 -0.727 2.542 1.00 . A A . 12 THR CB 1 1
8 1536 1 1 13 THR CG2 C -0.727 -1.326 3.829 1.00 . A A . 12 THR CG2 1 1
8 1537 1 1 13 THR H H -1.962 1.441 2.251 1.00 . A A . 12 THR H 1 1
8 1538 1 1 13 THR HA H 0.650 0.959 3.541 1.00 . A A . 12 THR HA 1 1
8 1539 1 1 13 THR HB H 0.760 -1.198 2.306 1.00 . A A . 12 THR HB 1 1
8 1540 1 1 13 THR HG21 H -0.853 -2.392 3.705 1.00 . A A . 12 THR HG21 1 1
8 1541 1 1 13 THR HG22 H -1.679 -0.875 4.064 1.00 . A A . 12 THR HG22 1 1
8 1542 1 1 13 THR HG23 H -0.032 -1.138 4.634 1.00 . A A . 12 THR HG23 1 1
8 1543 1 1 13 THR N N -1.250 1.481 2.929 1.00 . A A . 12 THR N 1 1
8 1544 1 1 13 THR OG1 O -1.187 -1.022 1.489 1.00 . A A . 12 THR OG1 1 1
8 1545 1 1 14 . C C 3.471 1.346 -0.850 1.00 . A A . 13 BB9 C 1 1
8 1546 1 1 14 . CA C 2.190 1.674 -0.134 1.00 . A A . 13 BB9 CA 1 1
8 1547 1 1 14 . CB C 1.267 2.707 -0.491 1.00 . A A . 13 BB9 CB 1 1
8 1548 1 1 14 . HB H 1.371 3.384 -1.326 1.00 . A A . 13 BB9 HB 1 1
8 1549 1 1 14 . N N 1.829 0.962 0.957 1.00 . A A . 13 BB9 N 1 1
8 1550 1 1 14 . SG S -0.008 2.692 0.607 1.00 . A A . 13 BB9 SG 1 1
8 1551 1 1 15 . C C 6.754 1.543 0.974 1.00 . A A . 14 DSN C 1 1
8 1552 1 1 15 . CA C 5.868 1.348 -0.253 1.00 . A A . 14 DSN CA 1 1
8 1553 1 1 15 . CB C 6.022 -0.027 -0.908 1.00 . A A . 14 DSN CB 1 1
8 1554 1 1 15 . H H 4.386 2.425 0.589 1.00 . A A . 14 DSN H 1 1
8 1555 1 1 15 . HA H 6.094 2.113 -0.981 1.00 . A A . 14 DSN HA 1 1
8 1556 1 1 15 . HB2 H 5.847 -0.800 -0.175 1.00 . A A . 14 DSN HB2 1 1
8 1557 1 1 15 . HB3 H 7.020 -0.125 -1.309 1.00 . A A . 14 DSN HB3 1 1
8 1558 1 1 15 . N N 4.482 1.532 0.200 1.00 . A A . 14 DSN N 1 1
8 1559 1 1 16 . C C 9.988 1.765 2.449 1.00 . A A . 15 BB9 C 1 1
8 1560 1 1 16 . CA C 8.563 1.731 2.190 1.00 . A A . 15 BB9 CA 1 1
8 1561 1 1 16 . CB C 7.587 1.908 3.219 1.00 . A A . 15 BB9 CB 1 1
8 1562 1 1 16 . HB H 7.795 2.079 4.266 1.00 . A A . 15 BB9 HB 1 1
8 1563 1 1 16 . N N 8.045 1.532 0.960 1.00 . A A . 15 BB9 N 1 1
8 1564 1 1 16 . O O 10.491 1.944 3.557 1.00 . A A . 15 BB9 O 1 1
8 1565 1 1 16 . SG S 6.054 1.804 2.524 1.00 . A A . 15 BB9 SG 1 1
8 1566 1 1 17 DHA C C 12.633 1.300 -0.127 1.00 . A A . 16 DHA C 1 1
8 1567 1 1 17 DHA CA C 12.172 1.567 1.226 1.00 . A A . 16 DHA CA 1 1
8 1568 1 1 17 DHA CB C 13.028 1.770 2.217 1.00 . A A . 16 DHA CB 1 1
8 1569 1 1 17 DHA H H 10.193 1.427 0.513 1.00 . A A . 16 DHA H 1 1
8 1570 1 1 17 DHA HB1 H 12.668 1.965 3.215 1.00 . A A . 16 DHA HB1 1 1
8 1571 1 1 17 DHA HB2 H 14.090 1.740 2.026 1.00 . A A . 16 DHA HB2 1 1
8 1572 1 1 17 DHA N N 10.703 1.576 1.337 1.00 . A A . 16 DHA N 1 1
8 1573 1 1 17 DHA O O 11.769 1.122 -0.985 1.00 . A A . 16 DHA O 1 1
8 1574 1 1 18 DHA C C 16.022 1.134 -1.658 1.00 . A A . 17 DHA C 1 1
8 1575 1 1 18 DHA CA C 14.575 1.000 -1.689 1.00 . A A . 17 DHA CA 1 1
8 1576 1 1 18 DHA CB C 13.940 0.671 -2.805 1.00 . A A . 17 DHA CB 1 1
8 1577 1 1 18 DHA H H 14.542 1.446 0.374 1.00 . A A . 17 DHA H 1 1
8 1578 1 1 18 DHA HB1 H 12.867 0.576 -2.812 1.00 . A A . 17 DHA HB1 1 1
8 1579 1 1 18 DHA HB2 H 14.501 0.497 -3.711 1.00 . A A . 17 DHA HB2 1 1
8 1580 1 1 18 DHA N N 13.945 1.268 -0.382 1.00 . A A . 17 DHA N 1 1
8 1581 1 1 18 DHA O O 16.542 1.444 -0.586 1.00 . A A . 17 DHA O 1 1
8 1582 1 1 19 NH2 HN1 H 17.702 1.013 -2.739 1.00 . A A . 18 NH2 HN1 1 1
8 1583 1 1 19 NH2 HN2 H 16.261 0.677 -3.592 1.00 . A A . 18 NH2 HN2 1 1
8 1584 1 1 19 NH2 N N 16.726 0.921 -2.765 1.00 . A A . 18 NH2 N 1 1
9 1585 1 1 1 QUA C10 C -3.950 -2.693 -2.258 1.00 . A A . 0 QUA C10 1 1
9 1586 1 1 1 QUA C11 C -0.793 -1.461 0.293 1.00 . A A . 0 QUA C11 1 1
9 1587 1 1 1 QUA C13 C -2.274 -3.487 -4.017 1.00 . A A . 0 QUA C13 1 1
9 1588 1 1 1 QUA C14 C -2.322 -5.006 -3.918 1.00 . A A . 0 QUA C14 1 1
9 1589 1 1 1 QUA C2 C -1.927 -1.886 -0.587 1.00 . A A . 0 QUA C2 1 1
9 1590 1 1 1 QUA C3 C -1.596 -2.452 -1.811 1.00 . A A . 0 QUA C3 1 1
9 1591 1 1 1 QUA C4 C -2.618 -2.864 -2.666 1.00 . A A . 0 QUA C4 1 1
9 1592 1 1 1 QUA C5 C -5.095 -3.097 -3.092 1.00 . A A . 0 QUA C5 1 1
9 1593 1 1 1 QUA C6 C -6.288 -3.233 -2.594 1.00 . A A . 0 QUA C6 1 1
9 1594 1 1 1 QUA C7 C -6.579 -2.990 -1.109 1.00 . A A . 0 QUA C7 1 1
9 1595 1 1 1 QUA C8 C -5.615 -1.917 -0.527 1.00 . A A . 0 QUA C8 1 1
9 1596 1 1 1 QUA C9 C -4.185 -2.120 -1.017 1.00 . A A . 0 QUA C9 1 1
9 1597 1 1 1 QUA H13 H -2.994 -3.174 -4.756 1.00 . A A . 0 QUA H13 1 1
9 1598 1 1 1 QUA H141 H -3.309 -5.314 -3.606 1.00 . A A . 0 QUA H141 1 1
9 1599 1 1 1 QUA H142 H -1.594 -5.342 -3.193 1.00 . A A . 0 QUA H142 1 1
9 1600 1 1 1 QUA H143 H -2.097 -5.437 -4.882 1.00 . A A . 0 QUA H143 1 1
9 1601 1 1 1 QUA H15 H -1.040 -2.303 -5.003 1.00 . A A . 0 QUA H15 1 1
9 1602 1 1 1 QUA H16 H -7.044 -0.625 -0.954 1.00 . A A . 0 QUA H16 1 1
9 1603 1 1 1 QUA HC3 H -0.561 -2.572 -2.095 1.00 . A A . 0 QUA HC3 1 1
9 1604 1 1 1 QUA HC5 H -4.944 -3.281 -4.144 1.00 . A A . 0 QUA HC5 1 1
9 1605 1 1 1 QUA HC6 H -7.097 -3.530 -3.245 1.00 . A A . 0 QUA HC6 1 1
9 1606 1 1 1 QUA HC71 H -7.595 -2.650 -0.989 1.00 . A A . 0 QUA HC71 1 1
9 1607 1 1 1 QUA HC8 H -5.638 -1.991 0.550 1.00 . A A . 0 QUA HC8 1 1
9 1608 1 1 1 QUA N1 N -3.207 -1.708 -0.164 1.00 . A A . 0 QUA N1 1 1
9 1609 1 1 1 QUA O12 O 0.388 -1.541 -0.046 1.00 . A A . 0 QUA O12 1 1
9 1610 1 1 1 QUA O15 O -0.967 -3.085 -4.452 1.00 . A A . 0 QUA O15 1 1
9 1611 1 1 1 QUA O16 O -6.085 -0.616 -0.899 1.00 . A A . 0 QUA O16 1 1
9 1612 1 1 2 ILE C C -5.755 -4.711 1.928 1.00 . A A . 1 ILE C 1 1
9 1613 1 1 2 ILE CA C -6.890 -4.314 0.990 1.00 . A A . 1 ILE CA 1 1
9 1614 1 1 2 ILE CB C -8.077 -5.278 1.198 1.00 . A A . 1 ILE CB 1 1
9 1615 1 1 2 ILE CD1 C -8.799 -7.705 0.882 1.00 . A A . 1 ILE CD1 1 1
9 1616 1 1 2 ILE CG1 C -7.801 -6.626 0.520 1.00 . A A . 1 ILE CG1 1 1
9 1617 1 1 2 ILE CG2 C -9.359 -4.655 0.660 1.00 . A A . 1 ILE CG2 1 1
9 1618 1 1 2 ILE H H -5.492 -4.592 -0.466 1.00 . A A . 1 ILE H 1 1
9 1619 1 1 2 ILE HA H -7.217 -3.314 1.240 1.00 . A A . 1 ILE HA 1 1
9 1620 1 1 2 ILE HB H -8.203 -5.436 2.259 1.00 . A A . 1 ILE HB 1 1
9 1621 1 1 2 ILE HD11 H -8.499 -8.639 0.430 1.00 . A A . 1 ILE HD11 1 1
9 1622 1 1 2 ILE HD12 H -9.777 -7.428 0.518 1.00 . A A . 1 ILE HD12 1 1
9 1623 1 1 2 ILE HD13 H -8.832 -7.819 1.955 1.00 . A A . 1 ILE HD13 1 1
9 1624 1 1 2 ILE HG12 H -7.831 -6.495 -0.551 1.00 . A A . 1 ILE HG12 1 1
9 1625 1 1 2 ILE HG13 H -6.819 -6.972 0.807 1.00 . A A . 1 ILE HG13 1 1
9 1626 1 1 2 ILE HG21 H -9.488 -3.673 1.089 1.00 . A A . 1 ILE HG21 1 1
9 1627 1 1 2 ILE HG22 H -10.201 -5.277 0.925 1.00 . A A . 1 ILE HG22 1 1
9 1628 1 1 2 ILE HG23 H -9.296 -4.573 -0.415 1.00 . A A . 1 ILE HG23 1 1
9 1629 1 1 2 ILE N N -6.431 -4.314 -0.430 1.00 . A A . 1 ILE N 1 1
9 1630 1 1 2 ILE O O -5.801 -4.443 3.129 1.00 . A A . 1 ILE O 1 1
9 1631 1 1 3 ALA C C -2.404 -6.043 1.166 1.00 . A A . 2 ALA C 1 1
9 1632 1 1 3 ALA CA C -3.561 -5.753 2.112 1.00 . A A . 2 ALA CA 1 1
9 1633 1 1 3 ALA CB C -3.860 -6.968 2.975 1.00 . A A . 2 ALA CB 1 1
9 1634 1 1 3 ALA H H -4.775 -5.551 0.410 1.00 . A A . 2 ALA H 1 1
9 1635 1 1 3 ALA HA H -3.289 -4.935 2.755 1.00 . A A . 2 ALA HA 1 1
9 1636 1 1 3 ALA HB1 H -4.649 -6.730 3.671 1.00 . A A . 2 ALA HB1 1 1
9 1637 1 1 3 ALA HB2 H -2.970 -7.251 3.518 1.00 . A A . 2 ALA HB2 1 1
9 1638 1 1 3 ALA HB3 H -4.171 -7.788 2.345 1.00 . A A . 2 ALA HB3 1 1
9 1639 1 1 3 ALA N N -4.738 -5.351 1.363 1.00 . A A . 2 ALA N 1 1
9 1640 1 1 3 ALA O O -2.532 -6.859 0.254 1.00 . A A . 2 ALA O 1 1
9 1641 1 1 4 DHA C C 0.827 -4.290 0.922 1.00 . A A . 3 DHA C 1 1
9 1642 1 1 4 DHA CA C -0.113 -5.299 0.515 1.00 . A A . 3 DHA CA 1 1
9 1643 1 1 4 DHA CB C 0.123 -6.056 -0.542 1.00 . A A . 3 DHA CB 1 1
9 1644 1 1 4 DHA H H -1.234 -4.861 2.235 1.00 . A A . 3 DHA H 1 1
9 1645 1 1 4 DHA HB1 H -0.573 -6.813 -0.828 1.00 . A A . 3 DHA HB1 1 1
9 1646 1 1 4 DHA HB2 H 1.028 -5.917 -1.114 1.00 . A A . 3 DHA HB2 1 1
9 1647 1 1 4 DHA N N -1.280 -5.368 1.398 1.00 . A A . 3 DHA N 1 1
9 1648 1 1 4 DHA O O 0.566 -3.643 1.936 1.00 . A A . 3 DHA O 1 1
9 1649 1 1 5 ALA C C 3.502 -2.362 -0.512 1.00 . A A . 4 ALA C 1 1
9 1650 1 1 5 ALA CA C 2.977 -3.246 0.611 1.00 . A A . 4 ALA CA 1 1
9 1651 1 1 5 ALA CB C 4.044 -4.178 1.142 1.00 . A A . 4 ALA CB 1 1
9 1652 1 1 5 ALA H H 1.893 -4.420 -0.753 1.00 . A A . 4 ALA H 1 1
9 1653 1 1 5 ALA HA H 2.634 -2.623 1.424 1.00 . A A . 4 ALA HA 1 1
9 1654 1 1 5 ALA HB1 H 4.611 -3.680 1.912 1.00 . A A . 4 ALA HB1 1 1
9 1655 1 1 5 ALA HB2 H 4.700 -4.470 0.337 1.00 . A A . 4 ALA HB2 1 1
9 1656 1 1 5 ALA HB3 H 3.561 -5.057 1.554 1.00 . A A . 4 ALA HB3 1 1
9 1657 1 1 5 ALA N N 1.871 -4.050 0.154 1.00 . A A . 4 ALA N 1 1
9 1658 1 1 5 ALA O O 4.028 -2.859 -1.507 1.00 . A A . 4 ALA O 1 1
9 1659 1 1 6 SER C C 2.639 -0.228 -2.529 1.00 . A A . 5 SER C 1 1
9 1660 1 1 6 SER CA C 3.607 -0.073 -1.461 1.00 . A A . 5 SER CA 1 1
9 1661 1 1 6 SER CB C 5.062 -0.187 -1.985 1.00 . A A . 5 SER CB 1 1
9 1662 1 1 6 SER H H 3.059 -0.711 0.534 1.00 . A A . 5 SER H 1 1
9 1663 1 1 6 SER HB2 H 5.199 -1.143 -2.469 1.00 . A A . 5 SER HB2 1 1
9 1664 1 1 6 SER HB3 H 5.250 0.604 -2.697 1.00 . A A . 5 SER HB3 1 1
9 1665 1 1 6 SER N N 3.347 -1.045 -0.342 1.00 . A A . 5 SER N 1 1
9 1666 1 1 7 . C C -0.422 0.606 -4.138 1.00 . A A . 6 BB9 C 1 1
9 1667 1 1 7 . CA C 0.853 0.036 -3.770 1.00 . A A . 6 BB9 CA 1 1
9 1668 1 1 7 . CB C 1.502 -0.978 -4.537 1.00 . A A . 6 BB9 CB 1 1
9 1669 1 1 7 . HB H 1.135 -1.415 -5.446 1.00 . A A . 6 BB9 HB 1 1
9 1670 1 1 7 . N N 1.527 0.413 -2.668 1.00 . A A . 6 BB9 N 1 1
9 1671 1 1 7 . O O -1.094 0.259 -5.111 1.00 . A A . 6 BB9 O 1 1
9 1672 1 1 7 . SG S 2.946 -1.374 -3.777 1.00 . A A . 6 BB9 SG 1 1
9 1673 1 1 8 THR C C -2.077 3.648 -3.010 1.00 . A A . 7 THR C 1 1
9 1674 1 1 8 THR CA C -2.120 2.161 -3.349 1.00 . A A . 7 THR CA 1 1
9 1675 1 1 8 THR CB C -3.057 1.400 -2.381 1.00 . A A . 7 THR CB 1 1
9 1676 1 1 8 THR CG2 C -3.077 2.012 -0.984 1.00 . A A . 7 THR CG2 1 1
9 1677 1 1 8 THR H H -0.129 1.951 -2.687 1.00 . A A . 7 THR H 1 1
9 1678 1 1 8 THR HA H -2.507 2.046 -4.353 1.00 . A A . 7 THR HA 1 1
9 1679 1 1 8 THR HB H -2.690 0.385 -2.300 1.00 . A A . 7 THR HB 1 1
9 1680 1 1 8 THR HG1 H -4.376 1.030 -3.800 1.00 . A A . 7 THR HG1 1 1
9 1681 1 1 8 THR HG21 H -3.667 2.916 -0.991 1.00 . A A . 7 THR HG21 1 1
9 1682 1 1 8 THR HG22 H -2.070 2.242 -0.679 1.00 . A A . 7 THR HG22 1 1
9 1683 1 1 8 THR HG23 H -3.509 1.306 -0.289 1.00 . A A . 7 THR HG23 1 1
9 1684 1 1 8 THR N N -0.785 1.590 -3.319 1.00 . A A . 7 THR N 1 1
9 1685 1 1 8 THR O O -1.042 4.168 -2.596 1.00 . A A . 7 THR O 1 1
9 1686 1 1 8 THR OG1 O -4.390 1.377 -2.905 1.00 . A A . 7 THR OG1 1 1
9 1687 1 1 9 DBU C C -4.227 6.283 -2.004 1.00 . A A . 8 DBU C 1 1
9 1688 1 1 9 DBU CA C -3.333 5.784 -3.066 1.00 . A A . 8 DBU CA 1 1
9 1689 1 1 9 DBU CB C -2.716 6.654 -3.842 1.00 . A A . 8 DBU CB 1 1
9 1690 1 1 9 DBU CG C -1.764 6.250 -4.980 1.00 . A A . 8 DBU CG 1 1
9 1691 1 1 9 DBU HG1 H -0.983 5.612 -4.588 1.00 . A A . 8 DBU HG1 1 1
9 1692 1 1 9 DBU HG2 H -1.323 7.134 -5.413 1.00 . A A . 8 DBU HG2 1 1
9 1693 1 1 9 DBU HG3 H -2.317 5.715 -5.738 1.00 . A A . 8 DBU HG3 1 1
9 1694 1 1 9 DBU N N -3.204 4.328 -3.183 1.00 . A A . 8 DBU N 1 1
9 1695 1 1 10 . C C -5.990 5.651 1.050 1.00 . A A . 9 DCY C 1 1
9 1696 1 1 10 . CA C -5.715 6.311 -0.285 1.00 . A A . 9 DCY CA 1 1
9 1697 1 1 10 . CB C -4.991 7.632 -0.090 1.00 . A A . 9 DCY CB 1 1
9 1698 1 1 10 . HA H -6.651 6.525 -0.765 1.00 . A A . 9 DCY HA 1 1
9 1699 1 1 10 . HB2 H -5.679 8.393 0.262 1.00 . A A . 9 DCY HB2 1 1
9 1700 1 1 10 . HB3 H -4.154 7.521 0.576 1.00 . A A . 9 DCY HB3 1 1
9 1701 1 1 10 . N N -4.920 5.507 -1.218 1.00 . A A . 9 DCY N 1 1
9 1702 1 1 10 . O O -6.623 6.290 1.891 1.00 . A A . 9 DCY O 1 1
9 1703 1 1 10 . SG S -4.399 7.991 -1.738 1.00 . A A . 9 DCY SG 1 1
9 1704 1 1 11 . C C -4.647 3.535 3.358 1.00 . A A . 10 TS9 C 1 1
9 1705 1 1 11 . CA C -5.873 3.683 2.478 1.00 . A A . 10 TS9 CA 1 1
9 1706 1 1 11 . CB C -6.500 2.288 2.145 1.00 . A A . 10 TS9 CB 1 1
9 1707 1 1 11 . CD1 C -8.131 1.244 0.391 1.00 . A A . 10 TS9 CD1 1 1
9 1708 1 1 11 . CG1 C -7.284 2.439 0.797 1.00 . A A . 10 TS9 CG1 1 1
9 1709 1 1 11 . CG2 C -7.407 1.843 3.246 1.00 . A A . 10 TS9 CG2 1 1
9 1710 1 1 11 . H H -4.969 3.992 0.584 1.00 . A A . 10 TS9 H 1 1
9 1711 1 1 11 . HA H -6.599 4.268 3.019 1.00 . A A . 10 TS9 HA 1 1
9 1712 1 1 11 . HD11 H -8.364 1.311 -0.661 1.00 . A A . 10 TS9 HD11 1 1
9 1713 1 1 11 . HD12 H -9.047 1.242 0.963 1.00 . A A . 10 TS9 HD12 1 1
9 1714 1 1 11 . HD13 H -7.585 0.333 0.583 1.00 . A A . 10 TS9 HD13 1 1
9 1715 1 1 11 . HD2 H -9.034 3.348 0.700 1.00 . A A . 10 TS9 HD2 1 1
9 1716 1 1 11 . HG1 H -6.581 2.637 0.001 1.00 . A A . 10 TS9 HG1 1 1
9 1717 1 1 11 . HG21 H -7.706 0.820 3.078 1.00 . A A . 10 TS9 HG21 1 1
9 1718 1 1 11 . HG22 H -8.282 2.476 3.270 1.00 . A A . 10 TS9 HG22 1 1
9 1719 1 1 11 . HG23 H -6.887 1.913 4.191 1.00 . A A . 10 TS9 HG23 1 1
9 1720 1 1 11 . HG3 H -5.785 0.614 1.422 1.00 . A A . 10 TS9 HG3 1 1
9 1721 1 1 11 . N N -5.536 4.418 1.260 1.00 . A A . 10 TS9 N 1 1
9 1722 1 1 11 . OD2 O -8.137 3.580 0.955 1.00 . A A . 10 TS9 OD2 1 1
9 1723 1 1 11 . OG3 O -5.465 1.339 1.964 1.00 . A A . 10 TS9 OG3 1 1
9 1724 1 1 12 . C C -1.403 2.231 4.031 1.00 . A A . 11 BB9 C 1 1
9 1725 1 1 12 . CA C -2.681 2.911 4.069 1.00 . A A . 11 BB9 CA 1 1
9 1726 1 1 12 . CB C -3.079 3.719 5.175 1.00 . A A . 11 BB9 CB 1 1
9 1727 1 1 12 . HB H -2.501 3.901 6.055 1.00 . A A . 11 BB9 HB 1 1
9 1728 1 1 12 . N N -3.594 2.840 3.078 1.00 . A A . 11 BB9 N 1 1
9 1729 1 1 12 . O O -0.554 2.303 4.920 1.00 . A A . 11 BB9 O 1 1
9 1730 1 1 12 . SG S -4.605 4.340 4.872 1.00 . A A . 11 BB9 SG 1 1
9 1731 1 1 13 THR C C 0.727 1.374 1.470 1.00 . A A . 12 THR C 1 1
9 1732 1 1 13 THR CA C 0.014 0.783 2.685 1.00 . A A . 12 THR CA 1 1
9 1733 1 1 13 THR CB C -0.225 -0.730 2.527 1.00 . A A . 12 THR CB 1 1
9 1734 1 1 13 THR CG2 C -0.791 -1.321 3.809 1.00 . A A . 12 THR CG2 1 1
9 1735 1 1 13 THR H H -1.970 1.428 2.282 1.00 . A A . 12 THR H 1 1
9 1736 1 1 13 THR HA H 0.643 0.919 3.552 1.00 . A A . 12 THR HA 1 1
9 1737 1 1 13 THR HB H 0.710 -1.223 2.298 1.00 . A A . 12 THR HB 1 1
9 1738 1 1 13 THR HG21 H -0.051 -1.256 4.592 1.00 . A A . 12 THR HG21 1 1
9 1739 1 1 13 THR HG22 H -1.053 -2.356 3.645 1.00 . A A . 12 THR HG22 1 1
9 1740 1 1 13 THR HG23 H -1.673 -0.769 4.100 1.00 . A A . 12 THR HG23 1 1
9 1741 1 1 13 THR N N -1.235 1.497 2.934 1.00 . A A . 12 THR N 1 1
9 1742 1 1 13 THR OG1 O -1.226 -0.998 1.464 1.00 . A A . 12 THR OG1 1 1
9 1743 1 1 14 . C C 3.514 1.347 -0.803 1.00 . A A . 13 BB9 C 1 1
9 1744 1 1 14 . CA C 2.231 1.679 -0.095 1.00 . A A . 13 BB9 CA 1 1
9 1745 1 1 14 . CB C 1.330 2.734 -0.440 1.00 . A A . 13 BB9 CB 1 1
9 1746 1 1 14 . HB H 1.453 3.426 -1.259 1.00 . A A . 13 BB9 HB 1 1
9 1747 1 1 14 . N N 1.848 0.950 0.979 1.00 . A A . 13 BB9 N 1 1
9 1748 1 1 14 . SG S 0.045 2.718 0.646 1.00 . A A . 13 BB9 SG 1 1
9 1749 1 1 15 . C C 6.780 1.493 1.065 1.00 . A A . 14 DSN C 1 1
9 1750 1 1 15 . CA C 5.907 1.315 -0.177 1.00 . A A . 14 DSN CA 1 1
9 1751 1 1 15 . CB C 6.049 -0.058 -0.835 1.00 . A A . 14 DSN CB 1 1
9 1752 1 1 15 . H H 4.430 2.415 0.644 1.00 . A A . 14 DSN H 1 1
9 1753 1 1 15 . HA H 6.155 2.078 -0.899 1.00 . A A . 14 DSN HA 1 1
9 1754 1 1 15 . HB2 H 5.846 -0.831 -0.108 1.00 . A A . 14 DSN HB2 1 1
9 1755 1 1 15 . HB3 H 7.051 -0.174 -1.218 1.00 . A A . 14 DSN HB3 1 1
9 1756 1 1 15 . N N 4.519 1.519 0.256 1.00 . A A . 14 DSN N 1 1
9 1757 1 1 16 . C C 9.994 1.805 2.572 1.00 . A A . 15 BB9 C 1 1
9 1758 1 1 16 . CA C 8.574 1.712 2.302 1.00 . A A . 15 BB9 CA 1 1
9 1759 1 1 16 . CB C 7.584 1.787 3.332 1.00 . A A . 15 BB9 CB 1 1
9 1760 1 1 16 . HB H 7.778 1.916 4.386 1.00 . A A . 15 BB9 HB 1 1
9 1761 1 1 16 . N N 8.069 1.549 1.058 1.00 . A A . 15 BB9 N 1 1
9 1762 1 1 16 . O O 10.481 1.968 3.691 1.00 . A A . 15 BB9 O 1 1
9 1763 1 1 16 . SG S 6.062 1.640 2.621 1.00 . A A . 15 BB9 SG 1 1
9 1764 1 1 17 DHA C C 12.690 1.450 0.033 1.00 . A A . 16 DHA C 1 1
9 1765 1 1 17 DHA CA C 12.196 1.753 1.367 1.00 . A A . 16 DHA CA 1 1
9 1766 1 1 17 DHA CB C 13.026 2.054 2.356 1.00 . A A . 16 DHA CB 1 1
9 1767 1 1 17 DHA H H 10.233 1.515 0.632 1.00 . A A . 16 DHA H 1 1
9 1768 1 1 17 DHA HB1 H 12.641 2.275 3.339 1.00 . A A . 16 DHA HB1 1 1
9 1769 1 1 17 DHA HB2 H 14.090 2.078 2.179 1.00 . A A . 16 DHA HB2 1 1
9 1770 1 1 17 DHA N N 10.727 1.680 1.462 1.00 . A A . 16 DHA N 1 1
9 1771 1 1 17 DHA O O 11.849 1.180 -0.823 1.00 . A A . 16 DHA O 1 1
9 1772 1 1 18 DHA C C 16.116 1.325 -1.426 1.00 . A A . 17 DHA C 1 1
9 1773 1 1 18 DHA CA C 14.669 1.189 -1.491 1.00 . A A . 17 DHA CA 1 1
9 1774 1 1 18 DHA CB C 14.066 0.841 -2.618 1.00 . A A . 17 DHA CB 1 1
9 1775 1 1 18 DHA H H 14.581 1.713 0.551 1.00 . A A . 17 DHA H 1 1
9 1776 1 1 18 DHA HB1 H 12.992 0.745 -2.652 1.00 . A A . 17 DHA HB1 1 1
9 1777 1 1 18 DHA HB2 H 14.649 0.654 -3.506 1.00 . A A . 17 DHA HB2 1 1
9 1778 1 1 18 DHA N N 14.005 1.477 -0.205 1.00 . A A . 17 DHA N 1 1
9 1779 1 1 18 DHA O O 16.608 1.653 -0.347 1.00 . A A . 17 DHA O 1 1
9 1780 1 1 19 NH2 HN1 H 17.822 1.189 -2.463 1.00 . A A . 18 NH2 HN1 1 1
9 1781 1 1 19 NH2 HN2 H 16.404 0.836 -3.346 1.00 . A A . 18 NH2 HN2 1 1
9 1782 1 1 19 NH2 N N 16.848 1.095 -2.512 1.00 . A A . 18 NH2 N 1 1
10 1783 1 1 1 QUA C10 C -3.944 -2.674 -2.272 1.00 . A A . 0 QUA C10 1 1
10 1784 1 1 1 QUA C11 C -0.759 -1.448 0.246 1.00 . A A . 0 QUA C11 1 1
10 1785 1 1 1 QUA C13 C -2.290 -3.488 -4.044 1.00 . A A . 0 QUA C13 1 1
10 1786 1 1 1 QUA C14 C -2.342 -5.005 -3.940 1.00 . A A . 0 QUA C14 1 1
10 1787 1 1 1 QUA C2 C -1.901 -1.872 -0.624 1.00 . A A . 0 QUA C2 1 1
10 1788 1 1 1 QUA C3 C -1.585 -2.447 -1.847 1.00 . A A . 0 QUA C3 1 1
10 1789 1 1 1 QUA C4 C -2.617 -2.856 -2.691 1.00 . A A . 0 QUA C4 1 1
10 1790 1 1 1 QUA C5 C -5.100 -3.076 -3.091 1.00 . A A . 0 QUA C5 1 1
10 1791 1 1 1 QUA C6 C -6.290 -3.196 -2.583 1.00 . A A . 0 QUA C6 1 1
10 1792 1 1 1 QUA C7 C -6.570 -2.932 -1.099 1.00 . A A . 0 QUA C7 1 1
10 1793 1 1 1 QUA C8 C -5.586 -1.871 -0.530 1.00 . A A . 0 QUA C8 1 1
10 1794 1 1 1 QUA C9 C -4.164 -2.092 -1.032 1.00 . A A . 0 QUA C9 1 1
10 1795 1 1 1 QUA H13 H -3.018 -3.173 -4.774 1.00 . A A . 0 QUA H13 1 1
10 1796 1 1 1 QUA H141 H -3.321 -5.310 -3.599 1.00 . A A . 0 QUA H141 1 1
10 1797 1 1 1 QUA H142 H -1.594 -5.345 -3.239 1.00 . A A . 0 QUA H142 1 1
10 1798 1 1 1 QUA H143 H -2.148 -5.438 -4.911 1.00 . A A . 0 QUA H143 1 1
10 1799 1 1 1 QUA H15 H -0.336 -3.721 -4.187 1.00 . A A . 0 QUA H15 1 1
10 1800 1 1 1 QUA H16 H -6.927 -0.626 -1.266 1.00 . A A . 0 QUA H16 1 1
10 1801 1 1 1 QUA HC3 H -0.553 -2.577 -2.139 1.00 . A A . 0 QUA HC3 1 1
10 1802 1 1 1 QUA HC5 H -4.959 -3.275 -4.143 1.00 . A A . 0 QUA HC5 1 1
10 1803 1 1 1 QUA HC6 H -7.107 -3.493 -3.225 1.00 . A A . 0 QUA HC6 1 1
10 1804 1 1 1 QUA HC71 H -7.578 -2.574 -0.978 1.00 . A A . 0 QUA HC71 1 1
10 1805 1 1 1 QUA HC8 H -5.598 -1.941 0.548 1.00 . A A . 0 QUA HC8 1 1
10 1806 1 1 1 QUA N1 N -3.176 -1.683 -0.191 1.00 . A A . 0 QUA N1 1 1
10 1807 1 1 1 QUA O12 O 0.418 -1.528 -0.103 1.00 . A A . 0 QUA O12 1 1
10 1808 1 1 1 QUA O15 O -0.989 -3.088 -4.494 1.00 . A A . 0 QUA O15 1 1
10 1809 1 1 1 QUA O16 O -6.040 -0.566 -0.902 1.00 . A A . 0 QUA O16 1 1
10 1810 1 1 2 ILE C C -5.750 -4.600 1.955 1.00 . A A . 1 ILE C 1 1
10 1811 1 1 2 ILE CA C -6.894 -4.227 1.018 1.00 . A A . 1 ILE CA 1 1
10 1812 1 1 2 ILE CB C -8.077 -5.192 1.251 1.00 . A A . 1 ILE CB 1 1
10 1813 1 1 2 ILE CD1 C -8.763 -7.646 1.080 1.00 . A A . 1 ILE CD1 1 1
10 1814 1 1 2 ILE CG1 C -7.756 -6.584 0.689 1.00 . A A . 1 ILE CG1 1 1
10 1815 1 1 2 ILE CG2 C -9.341 -4.633 0.614 1.00 . A A . 1 ILE CG2 1 1
10 1816 1 1 2 ILE H H -5.510 -4.550 -0.445 1.00 . A A . 1 ILE H 1 1
10 1817 1 1 2 ILE HA H -7.222 -3.224 1.249 1.00 . A A . 1 ILE HA 1 1
10 1818 1 1 2 ILE HB H -8.244 -5.271 2.315 1.00 . A A . 1 ILE HB 1 1
10 1819 1 1 2 ILE HD11 H -8.426 -8.609 0.727 1.00 . A A . 1 ILE HD11 1 1
10 1820 1 1 2 ILE HD12 H -9.721 -7.417 0.635 1.00 . A A . 1 ILE HD12 1 1
10 1821 1 1 2 ILE HD13 H -8.861 -7.671 2.154 1.00 . A A . 1 ILE HD13 1 1
10 1822 1 1 2 ILE HG12 H -7.733 -6.533 -0.390 1.00 . A A . 1 ILE HG12 1 1
10 1823 1 1 2 ILE HG13 H -6.787 -6.899 1.049 1.00 . A A . 1 ILE HG13 1 1
10 1824 1 1 2 ILE HG21 H -10.183 -5.255 0.875 1.00 . A A . 1 ILE HG21 1 1
10 1825 1 1 2 ILE HG22 H -9.226 -4.614 -0.460 1.00 . A A . 1 ILE HG22 1 1
10 1826 1 1 2 ILE HG23 H -9.511 -3.628 0.974 1.00 . A A . 1 ILE HG23 1 1
10 1827 1 1 2 ILE N N -6.444 -4.253 -0.406 1.00 . A A . 1 ILE N 1 1
10 1828 1 1 2 ILE O O -5.775 -4.285 3.145 1.00 . A A . 1 ILE O 1 1
10 1829 1 1 3 ALA C C -2.419 -5.979 1.203 1.00 . A A . 2 ALA C 1 1
10 1830 1 1 3 ALA CA C -3.572 -5.675 2.149 1.00 . A A . 2 ALA CA 1 1
10 1831 1 1 3 ALA CB C -3.875 -6.882 3.022 1.00 . A A . 2 ALA CB 1 1
10 1832 1 1 3 ALA H H -4.800 -5.503 0.454 1.00 . A A . 2 ALA H 1 1
10 1833 1 1 3 ALA HA H -3.296 -4.854 2.785 1.00 . A A . 2 ALA HA 1 1
10 1834 1 1 3 ALA HB1 H -4.669 -6.638 3.710 1.00 . A A . 2 ALA HB1 1 1
10 1835 1 1 3 ALA HB2 H -2.989 -7.155 3.576 1.00 . A A . 2 ALA HB2 1 1
10 1836 1 1 3 ALA HB3 H -4.178 -7.709 2.398 1.00 . A A . 2 ALA HB3 1 1
10 1837 1 1 3 ALA N N -4.748 -5.276 1.400 1.00 . A A . 2 ALA N 1 1
10 1838 1 1 3 ALA O O -2.556 -6.793 0.291 1.00 . A A . 2 ALA O 1 1
10 1839 1 1 4 DHA C C 0.826 -4.255 0.949 1.00 . A A . 3 DHA C 1 1
10 1840 1 1 4 DHA CA C -0.121 -5.260 0.551 1.00 . A A . 3 DHA CA 1 1
10 1841 1 1 4 DHA CB C 0.109 -6.025 -0.502 1.00 . A A . 3 DHA CB 1 1
10 1842 1 1 4 DHA H H -1.234 -4.811 2.271 1.00 . A A . 3 DHA H 1 1
10 1843 1 1 4 DHA HB1 H -0.593 -6.782 -0.782 1.00 . A A . 3 DHA HB1 1 1
10 1844 1 1 4 DHA HB2 H 1.015 -5.896 -1.075 1.00 . A A . 3 DHA HB2 1 1
10 1845 1 1 4 DHA N N -1.288 -5.318 1.434 1.00 . A A . 3 DHA N 1 1
10 1846 1 1 4 DHA O O 0.571 -3.603 1.961 1.00 . A A . 3 DHA O 1 1
10 1847 1 1 5 ALA C C 3.508 -2.348 -0.501 1.00 . A A . 4 ALA C 1 1
10 1848 1 1 5 ALA CA C 2.980 -3.221 0.631 1.00 . A A . 4 ALA CA 1 1
10 1849 1 1 5 ALA CB C 4.043 -4.152 1.170 1.00 . A A . 4 ALA CB 1 1
10 1850 1 1 5 ALA H H 1.889 -4.400 -0.726 1.00 . A A . 4 ALA H 1 1
10 1851 1 1 5 ALA HA H 2.639 -2.588 1.437 1.00 . A A . 4 ALA HA 1 1
10 1852 1 1 5 ALA HB1 H 3.555 -5.018 1.604 1.00 . A A . 4 ALA HB1 1 1
10 1853 1 1 5 ALA HB2 H 4.621 -3.643 1.926 1.00 . A A . 4 ALA HB2 1 1
10 1854 1 1 5 ALA HB3 H 4.688 -4.469 0.366 1.00 . A A . 4 ALA HB3 1 1
10 1855 1 1 5 ALA N N 1.870 -4.024 0.179 1.00 . A A . 4 ALA N 1 1
10 1856 1 1 5 ALA O O 4.041 -2.857 -1.487 1.00 . A A . 4 ALA O 1 1
10 1857 1 1 6 SER C C 2.629 -0.233 -2.534 1.00 . A A . 5 SER C 1 1
10 1858 1 1 6 SER CA C 3.607 -0.071 -1.479 1.00 . A A . 5 SER CA 1 1
10 1859 1 1 6 SER CB C 5.056 -0.196 -2.013 1.00 . A A . 5 SER CB 1 1
10 1860 1 1 6 SER H H 3.062 -0.686 0.524 1.00 . A A . 5 SER H 1 1
10 1861 1 1 6 SER HB2 H 5.185 -1.153 -2.496 1.00 . A A . 5 SER HB2 1 1
10 1862 1 1 6 SER HB3 H 5.246 0.593 -2.726 1.00 . A A . 5 SER HB3 1 1
10 1863 1 1 6 SER N N 3.351 -1.029 -0.346 1.00 . A A . 5 SER N 1 1
10 1864 1 1 7 . C C -0.459 0.580 -4.089 1.00 . A A . 6 BB9 C 1 1
10 1865 1 1 7 . CA C 0.826 0.017 -3.747 1.00 . A A . 6 BB9 CA 1 1
10 1866 1 1 7 . CB C 1.473 -0.985 -4.529 1.00 . A A . 6 BB9 CB 1 1
10 1867 1 1 7 . HB H 1.097 -1.422 -5.436 1.00 . A A . 6 BB9 HB 1 1
10 1868 1 1 7 . N N 1.511 0.396 -2.654 1.00 . A A . 6 BB9 N 1 1
10 1869 1 1 7 . O O -1.146 0.238 -5.050 1.00 . A A . 6 BB9 O 1 1
10 1870 1 1 7 . SG S 2.931 -1.370 -3.793 1.00 . A A . 6 BB9 SG 1 1
10 1871 1 1 8 THR C C -2.115 3.591 -2.873 1.00 . A A . 7 THR C 1 1
10 1872 1 1 8 THR CA C -2.152 2.111 -3.245 1.00 . A A . 7 THR CA 1 1
10 1873 1 1 8 THR CB C -3.063 1.321 -2.273 1.00 . A A . 7 THR CB 1 1
10 1874 1 1 8 THR CG2 C -3.057 1.901 -0.861 1.00 . A A . 7 THR CG2 1 1
10 1875 1 1 8 THR H H -0.146 1.910 -2.628 1.00 . A A . 7 THR H 1 1
10 1876 1 1 8 THR HA H -2.558 2.014 -4.241 1.00 . A A . 7 THR HA 1 1
10 1877 1 1 8 THR HB H -2.686 0.308 -2.223 1.00 . A A . 7 THR HB 1 1
10 1878 1 1 8 THR HG1 H -4.417 1.610 -3.677 1.00 . A A . 7 THR HG1 1 1
10 1879 1 1 8 THR HG21 H -3.493 1.186 -0.178 1.00 . A A . 7 THR HG21 1 1
10 1880 1 1 8 THR HG22 H -3.637 2.813 -0.841 1.00 . A A . 7 THR HG22 1 1
10 1881 1 1 8 THR HG23 H -2.045 2.111 -0.562 1.00 . A A . 7 THR HG23 1 1
10 1882 1 1 8 THR N N -0.812 1.552 -3.251 1.00 . A A . 7 THR N 1 1
10 1883 1 1 8 THR O O -1.125 4.077 -2.326 1.00 . A A . 7 THR O 1 1
10 1884 1 1 8 THR OG1 O -4.405 1.298 -2.769 1.00 . A A . 7 THR OG1 1 1
10 1885 1 1 9 DBU C C -4.186 6.265 -1.979 1.00 . A A . 8 DBU C 1 1
10 1886 1 1 9 DBU CA C -3.302 5.757 -3.047 1.00 . A A . 8 DBU CA 1 1
10 1887 1 1 9 DBU CB C -2.672 6.620 -3.818 1.00 . A A . 8 DBU CB 1 1
10 1888 1 1 9 DBU CG C -1.731 6.199 -4.958 1.00 . A A . 8 DBU CG 1 1
10 1889 1 1 9 DBU HG1 H -2.298 5.693 -5.725 1.00 . A A . 8 DBU HG1 1 1
10 1890 1 1 9 DBU HG2 H -0.973 5.530 -4.571 1.00 . A A . 8 DBU HG2 1 1
10 1891 1 1 9 DBU HG3 H -1.257 7.075 -5.377 1.00 . A A . 8 DBU HG3 1 1
10 1892 1 1 9 DBU N N -3.195 4.301 -3.170 1.00 . A A . 8 DBU N 1 1
10 1893 1 1 10 . C C -5.990 5.617 1.045 1.00 . A A . 9 DCY C 1 1
10 1894 1 1 10 . CA C -5.685 6.301 -0.271 1.00 . A A . 9 DCY CA 1 1
10 1895 1 1 10 . CB C -4.919 7.592 -0.040 1.00 . A A . 9 DCY CB 1 1
10 1896 1 1 10 . HA H -6.610 6.557 -0.752 1.00 . A A . 9 DCY HA 1 1
10 1897 1 1 10 . HB2 H -5.583 8.369 0.327 1.00 . A A . 9 DCY HB2 1 1
10 1898 1 1 10 . HB3 H -4.091 7.438 0.630 1.00 . A A . 9 DCY HB3 1 1
10 1899 1 1 10 . N N -4.911 5.494 -1.217 1.00 . A A . 9 DCY N 1 1
10 1900 1 1 10 . O O -6.654 6.235 1.879 1.00 . A A . 9 DCY O 1 1
10 1901 1 1 10 . SG S -4.301 7.971 -1.674 1.00 . A A . 9 DCY SG 1 1
10 1902 1 1 11 . C C -4.682 3.456 3.341 1.00 . A A . 10 TS9 C 1 1
10 1903 1 1 11 . CA C -5.890 3.625 2.441 1.00 . A A . 10 TS9 CA 1 1
10 1904 1 1 11 . CB C -6.514 2.239 2.066 1.00 . A A . 10 TS9 CB 1 1
10 1905 1 1 11 . CD1 C -8.137 1.250 0.274 1.00 . A A . 10 TS9 CD1 1 1
10 1906 1 1 11 . CG1 C -7.292 2.431 0.720 1.00 . A A . 10 TS9 CG1 1 1
10 1907 1 1 11 . CG2 C -7.425 1.763 3.153 1.00 . A A . 10 TS9 CG2 1 1
10 1908 1 1 11 . H H -4.937 3.979 0.579 1.00 . A A . 10 TS9 H 1 1
10 1909 1 1 11 . HA H -6.625 4.201 2.981 1.00 . A A . 10 TS9 HA 1 1
10 1910 1 1 11 . HD11 H -9.085 1.272 0.788 1.00 . A A . 10 TS9 HD11 1 1
10 1911 1 1 11 . HD12 H -7.622 0.331 0.508 1.00 . A A . 10 TS9 HD12 1 1
10 1912 1 1 11 . HD13 H -8.302 1.310 -0.792 1.00 . A A . 10 TS9 HD13 1 1
10 1913 1 1 11 . HD2 H -8.325 3.682 1.844 1.00 . A A . 10 TS9 HD2 1 1
10 1914 1 1 11 . HG1 H -6.584 2.652 -0.066 1.00 . A A . 10 TS9 HG1 1 1
10 1915 1 1 11 . HG21 H -7.728 0.747 2.950 1.00 . A A . 10 TS9 HG21 1 1
10 1916 1 1 11 . HG22 H -8.297 2.398 3.195 1.00 . A A . 10 TS9 HG22 1 1
10 1917 1 1 11 . HG23 H -6.907 1.801 4.099 1.00 . A A . 10 TS9 HG23 1 1
10 1918 1 1 11 . HG3 H -4.744 1.722 1.412 1.00 . A A . 10 TS9 HG3 1 1
10 1919 1 1 11 . N N -5.529 4.385 1.246 1.00 . A A . 10 TS9 N 1 1
10 1920 1 1 11 . OD2 O -8.146 3.567 0.908 1.00 . A A . 10 TS9 OD2 1 1
10 1921 1 1 11 . OG3 O -5.476 1.297 1.864 1.00 . A A . 10 TS9 OG3 1 1
10 1922 1 1 12 . C C -1.437 2.163 4.029 1.00 . A A . 11 BB9 C 1 1
10 1923 1 1 12 . CA C -2.724 2.826 4.068 1.00 . A A . 11 BB9 CA 1 1
10 1924 1 1 12 . CB C -3.155 3.585 5.199 1.00 . A A . 11 BB9 CB 1 1
10 1925 1 1 12 . HB H -2.600 3.739 6.099 1.00 . A A . 11 BB9 HB 1 1
10 1926 1 1 12 . N N -3.616 2.785 3.056 1.00 . A A . 11 BB9 N 1 1
10 1927 1 1 12 . O O -0.612 2.200 4.942 1.00 . A A . 11 BB9 O 1 1
10 1928 1 1 12 . SG S -4.683 4.199 4.886 1.00 . A A . 11 BB9 SG 1 1
10 1929 1 1 13 THR C C 0.751 1.401 1.449 1.00 . A A . 12 THR C 1 1
10 1930 1 1 13 THR CA C 0.033 0.795 2.653 1.00 . A A . 12 THR CA 1 1
10 1931 1 1 13 THR CB C -0.180 -0.720 2.478 1.00 . A A . 12 THR CB 1 1
10 1932 1 1 13 THR CG2 C -0.725 -1.341 3.754 1.00 . A A . 12 THR CG2 1 1
10 1933 1 1 13 THR H H -1.939 1.459 2.218 1.00 . A A . 12 THR H 1 1
10 1934 1 1 13 THR HA H 0.653 0.933 3.527 1.00 . A A . 12 THR HA 1 1
10 1935 1 1 13 THR HB H 0.761 -1.193 2.233 1.00 . A A . 12 THR HB 1 1
10 1936 1 1 13 THR HG21 H -0.934 -2.387 3.584 1.00 . A A . 12 THR HG21 1 1
10 1937 1 1 13 THR HG22 H -1.633 -0.833 4.042 1.00 . A A . 12 THR HG22 1 1
10 1938 1 1 13 THR HG23 H 0.007 -1.244 4.542 1.00 . A A . 12 THR HG23 1 1
10 1939 1 1 13 THR N N -1.229 1.492 2.899 1.00 . A A . 12 THR N 1 1
10 1940 1 1 13 THR OG1 O -1.186 -0.990 1.420 1.00 . A A . 12 THR OG1 1 1
10 1941 1 1 14 . C C 3.527 1.358 -0.837 1.00 . A A . 13 BB9 C 1 1
10 1942 1 1 14 . CA C 2.256 1.707 -0.116 1.00 . A A . 13 BB9 CA 1 1
10 1943 1 1 14 . CB C 1.378 2.791 -0.431 1.00 . A A . 13 BB9 CB 1 1
10 1944 1 1 14 . HB H 1.515 3.499 -1.236 1.00 . A A . 13 BB9 HB 1 1
10 1945 1 1 14 . N N 1.860 0.962 0.943 1.00 . A A . 13 BB9 N 1 1
10 1946 1 1 14 . SG S 0.098 2.781 0.660 1.00 . A A . 13 BB9 SG 1 1
10 1947 1 1 15 . C C 6.798 1.471 1.027 1.00 . A A . 14 DSN C 1 1
10 1948 1 1 15 . CA C 5.930 1.306 -0.219 1.00 . A A . 14 DSN CA 1 1
10 1949 1 1 15 . CB C 6.050 -0.074 -0.868 1.00 . A A . 14 DSN CB 1 1
10 1950 1 1 15 . H H 4.469 2.442 0.584 1.00 . A A . 14 DSN H 1 1
10 1951 1 1 15 . HA H 6.195 2.062 -0.942 1.00 . A A . 14 DSN HA 1 1
10 1952 1 1 15 . HB2 H 5.839 -0.839 -0.135 1.00 . A A . 14 DSN HB2 1 1
10 1953 1 1 15 . HB3 H 7.049 -0.205 -1.254 1.00 . A A . 14 DSN HB3 1 1
10 1954 1 1 15 . N N 4.544 1.538 0.213 1.00 . A A . 14 DSN N 1 1
10 1955 1 1 16 . C C 9.961 1.245 2.660 1.00 . A A . 15 BB9 C 1 1
10 1956 1 1 16 . CA C 8.567 1.452 2.319 1.00 . A A . 15 BB9 CA 1 1
10 1957 1 1 16 . CB C 7.607 1.930 3.265 1.00 . A A . 15 BB9 CB 1 1
10 1958 1 1 16 . HB H 7.806 2.180 4.296 1.00 . A A . 15 BB9 HB 1 1
10 1959 1 1 16 . N N 8.063 1.212 1.088 1.00 . A A . 15 BB9 N 1 1
10 1960 1 1 16 . O O 10.441 1.457 3.772 1.00 . A A . 15 BB9 O 1 1
10 1961 1 1 16 . SG S 6.111 2.039 2.498 1.00 . A A . 15 BB9 SG 1 1
10 1962 1 1 17 DHA C C 12.581 -0.041 0.346 1.00 . A A . 16 DHA C 1 1
10 1963 1 1 17 DHA CA C 12.116 0.480 1.622 1.00 . A A . 16 DHA CA 1 1
10 1964 1 1 17 DHA CB C 12.948 0.641 2.642 1.00 . A A . 16 DHA CB 1 1
10 1965 1 1 17 DHA H H 10.183 0.643 0.790 1.00 . A A . 16 DHA H 1 1
10 1966 1 1 17 DHA HB1 H 12.588 1.028 3.582 1.00 . A A . 16 DHA HB1 1 1
10 1967 1 1 17 DHA HB2 H 13.991 0.383 2.532 1.00 . A A . 16 DHA HB2 1 1
10 1968 1 1 17 DHA N N 10.673 0.788 1.627 1.00 . A A . 16 DHA N 1 1
10 1969 1 1 17 DHA O O 11.741 -0.157 -0.546 1.00 . A A . 16 DHA O 1 1
10 1970 1 1 18 DHA C C 15.897 -1.253 -0.835 1.00 . A A . 17 DHA C 1 1
10 1971 1 1 18 DHA CA C 14.499 -0.904 -1.025 1.00 . A A . 17 DHA CA 1 1
10 1972 1 1 18 DHA CB C 13.903 -1.074 -2.198 1.00 . A A . 17 DHA CB 1 1
10 1973 1 1 18 DHA H H 14.444 -0.242 0.978 1.00 . A A . 17 DHA H 1 1
10 1974 1 1 18 DHA HB1 H 12.865 -0.811 -2.324 1.00 . A A . 17 DHA HB1 1 1
10 1975 1 1 18 DHA HB2 H 14.460 -1.478 -3.031 1.00 . A A . 17 DHA HB2 1 1
10 1976 1 1 18 DHA N N 13.868 -0.368 0.197 1.00 . A A . 17 DHA N 1 1
10 1977 1 1 18 DHA O O 16.382 -1.068 0.281 1.00 . A A . 17 DHA O 1 1
10 1978 1 1 19 NH2 HN1 H 17.537 -1.987 -1.717 1.00 . A A . 18 NH2 HN1 1 1
10 1979 1 1 19 NH2 HN2 H 16.159 -1.880 -2.718 1.00 . A A . 18 NH2 HN2 1 1
10 1980 1 1 19 NH2 N N 16.595 -1.752 -1.851 1.00 . A A . 18 NH2 N 1 1
11 1981 1 1 1 QUA C10 C -3.963 -2.749 -2.239 1.00 . A A . 0 QUA C10 1 1
11 1982 1 1 1 QUA C11 C -0.787 -1.460 0.261 1.00 . A A . 0 QUA C11 1 1
11 1983 1 1 1 QUA C13 C -2.307 -3.585 -3.994 1.00 . A A . 0 QUA C13 1 1
11 1984 1 1 1 QUA C14 C -2.365 -5.101 -3.857 1.00 . A A . 0 QUA C14 1 1
11 1985 1 1 1 QUA C2 C -1.926 -1.904 -0.606 1.00 . A A . 0 QUA C2 1 1
11 1986 1 1 1 QUA C3 C -1.604 -2.498 -1.820 1.00 . A A . 0 QUA C3 1 1
11 1987 1 1 1 QUA C4 C -2.636 -2.929 -2.655 1.00 . A A . 0 QUA C4 1 1
11 1988 1 1 1 QUA C5 C -5.117 -3.173 -3.051 1.00 . A A . 0 QUA C5 1 1
11 1989 1 1 1 QUA C6 C -6.305 -3.296 -2.539 1.00 . A A . 0 QUA C6 1 1
11 1990 1 1 1 QUA C7 C -6.584 -3.013 -1.058 1.00 . A A . 0 QUA C7 1 1
11 1991 1 1 1 QUA C8 C -5.612 -1.928 -0.513 1.00 . A A . 0 QUA C8 1 1
11 1992 1 1 1 QUA C9 C -4.187 -2.147 -1.011 1.00 . A A . 0 QUA C9 1 1
11 1993 1 1 1 QUA H13 H -3.033 -3.284 -4.733 1.00 . A A . 0 QUA H13 1 1
11 1994 1 1 1 QUA H141 H -1.636 -5.424 -3.130 1.00 . A A . 0 QUA H141 1 1
11 1995 1 1 1 QUA H142 H -2.151 -5.557 -4.812 1.00 . A A . 0 QUA H142 1 1
11 1996 1 1 1 QUA H143 H -3.352 -5.395 -3.532 1.00 . A A . 0 QUA H143 1 1
11 1997 1 1 1 QUA H15 H -0.893 -2.253 -4.339 1.00 . A A . 0 QUA H15 1 1
11 1998 1 1 1 QUA H16 H -7.026 -0.671 -1.066 1.00 . A A . 0 QUA H16 1 1
11 1999 1 1 1 QUA HC3 H -0.572 -2.625 -2.112 1.00 . A A . 0 QUA HC3 1 1
11 2000 1 1 1 QUA HC5 H -4.977 -3.385 -4.099 1.00 . A A . 0 QUA HC5 1 1
11 2001 1 1 1 QUA HC6 H -7.120 -3.610 -3.175 1.00 . A A . 0 QUA HC6 1 1
11 2002 1 1 1 QUA HC71 H -7.597 -2.665 -0.941 1.00 . A A . 0 QUA HC71 1 1
11 2003 1 1 1 QUA HC8 H -5.623 -1.975 0.566 1.00 . A A . 0 QUA HC8 1 1
11 2004 1 1 1 QUA N1 N -3.202 -1.716 -0.176 1.00 . A A . 0 QUA N1 1 1
11 2005 1 1 1 QUA O12 O 0.391 -1.527 -0.088 1.00 . A A . 0 QUA O12 1 1
11 2006 1 1 1 QUA O15 O -1.004 -3.201 -4.449 1.00 . A A . 0 QUA O15 1 1
11 2007 1 1 1 QUA O16 O -6.079 -0.636 -0.912 1.00 . A A . 0 QUA O16 1 1
11 2008 1 1 2 ILE C C -5.741 -4.711 2.011 1.00 . A A . 1 ILE C 1 1
11 2009 1 1 2 ILE CA C -6.872 -4.271 1.085 1.00 . A A . 1 ILE CA 1 1
11 2010 1 1 2 ILE CB C -8.112 -5.159 1.332 1.00 . A A . 1 ILE CB 1 1
11 2011 1 1 2 ILE CD1 C -9.016 -7.536 1.090 1.00 . A A . 1 ILE CD1 1 1
11 2012 1 1 2 ILE CG1 C -7.877 -6.579 0.799 1.00 . A A . 1 ILE CG1 1 1
11 2013 1 1 2 ILE CG2 C -9.339 -4.535 0.681 1.00 . A A . 1 ILE CG2 1 1
11 2014 1 1 2 ILE H H -5.506 -4.612 -0.390 1.00 . A A . 1 ILE H 1 1
11 2015 1 1 2 ILE HA H -7.136 -3.250 1.321 1.00 . A A . 1 ILE HA 1 1
11 2016 1 1 2 ILE HB H -8.285 -5.205 2.397 1.00 . A A . 1 ILE HB 1 1
11 2017 1 1 2 ILE HD11 H -9.878 -7.263 0.498 1.00 . A A . 1 ILE HD11 1 1
11 2018 1 1 2 ILE HD12 H -9.269 -7.485 2.139 1.00 . A A . 1 ILE HD12 1 1
11 2019 1 1 2 ILE HD13 H -8.713 -8.542 0.841 1.00 . A A . 1 ILE HD13 1 1
11 2020 1 1 2 ILE HG12 H -7.748 -6.538 -0.272 1.00 . A A . 1 ILE HG12 1 1
11 2021 1 1 2 ILE HG13 H -6.982 -6.984 1.248 1.00 . A A . 1 ILE HG13 1 1
11 2022 1 1 2 ILE HG21 H -9.260 -4.624 -0.394 1.00 . A A . 1 ILE HG21 1 1
11 2023 1 1 2 ILE HG22 H -9.397 -3.491 0.951 1.00 . A A . 1 ILE HG22 1 1
11 2024 1 1 2 ILE HG23 H -10.228 -5.044 1.021 1.00 . A A . 1 ILE HG23 1 1
11 2025 1 1 2 ILE N N -6.441 -4.320 -0.344 1.00 . A A . 1 ILE N 1 1
11 2026 1 1 2 ILE O O -5.808 -4.532 3.227 1.00 . A A . 1 ILE O 1 1
11 2027 1 1 3 ALA C C -2.381 -6.019 1.184 1.00 . A A . 2 ALA C 1 1
11 2028 1 1 3 ALA CA C -3.526 -5.729 2.147 1.00 . A A . 2 ALA CA 1 1
11 2029 1 1 3 ALA CB C -3.842 -6.958 2.984 1.00 . A A . 2 ALA CB 1 1
11 2030 1 1 3 ALA H H -4.721 -5.412 0.447 1.00 . A A . 2 ALA H 1 1
11 2031 1 1 3 ALA HA H -3.234 -4.930 2.807 1.00 . A A . 2 ALA HA 1 1
11 2032 1 1 3 ALA HB1 H -4.159 -7.762 2.337 1.00 . A A . 2 ALA HB1 1 1
11 2033 1 1 3 ALA HB2 H -4.632 -6.726 3.683 1.00 . A A . 2 ALA HB2 1 1
11 2034 1 1 3 ALA HB3 H -2.959 -7.261 3.527 1.00 . A A . 2 ALA HB3 1 1
11 2035 1 1 3 ALA N N -4.701 -5.287 1.414 1.00 . A A . 2 ALA N 1 1
11 2036 1 1 3 ALA O O -2.531 -6.811 0.256 1.00 . A A . 2 ALA O 1 1
11 2037 1 1 4 DHA C C 0.857 -4.287 0.908 1.00 . A A . 3 DHA C 1 1
11 2038 1 1 4 DHA CA C -0.084 -5.305 0.523 1.00 . A A . 3 DHA CA 1 1
11 2039 1 1 4 DHA CB C 0.146 -6.076 -0.526 1.00 . A A . 3 DHA CB 1 1
11 2040 1 1 4 DHA H H -1.180 -4.872 2.259 1.00 . A A . 3 DHA H 1 1
11 2041 1 1 4 DHA HB1 H -0.550 -6.841 -0.795 1.00 . A A . 3 DHA HB1 1 1
11 2042 1 1 4 DHA HB2 H 1.046 -5.942 -1.107 1.00 . A A . 3 DHA HB2 1 1
11 2043 1 1 4 DHA N N -1.243 -5.367 1.416 1.00 . A A . 3 DHA N 1 1
11 2044 1 1 4 DHA O O 0.603 -3.630 1.917 1.00 . A A . 3 DHA O 1 1
11 2045 1 1 5 ALA C C 3.516 -2.352 -0.547 1.00 . A A . 4 ALA C 1 1
11 2046 1 1 5 ALA CA C 3.007 -3.246 0.577 1.00 . A A . 4 ALA CA 1 1
11 2047 1 1 5 ALA CB C 4.083 -4.175 1.090 1.00 . A A . 4 ALA CB 1 1
11 2048 1 1 5 ALA H H 1.912 -4.432 -0.773 1.00 . A A . 4 ALA H 1 1
11 2049 1 1 5 ALA HA H 2.672 -2.628 1.397 1.00 . A A . 4 ALA HA 1 1
11 2050 1 1 5 ALA HB1 H 4.677 -3.669 1.834 1.00 . A A . 4 ALA HB1 1 1
11 2051 1 1 5 ALA HB2 H 4.711 -4.486 0.269 1.00 . A A . 4 ALA HB2 1 1
11 2052 1 1 5 ALA HB3 H 3.607 -5.045 1.530 1.00 . A A . 4 ALA HB3 1 1
11 2053 1 1 5 ALA N N 1.896 -4.053 0.131 1.00 . A A . 4 ALA N 1 1
11 2054 1 1 5 ALA O O 4.038 -2.840 -1.549 1.00 . A A . 4 ALA O 1 1
11 2055 1 1 6 SER C C 2.641 -0.199 -2.544 1.00 . A A . 5 SER C 1 1
11 2056 1 1 6 SER CA C 3.610 -0.052 -1.476 1.00 . A A . 5 SER CA 1 1
11 2057 1 1 6 SER CB C 5.066 -0.148 -1.997 1.00 . A A . 5 SER CB 1 1
11 2058 1 1 6 SER H H 3.066 -0.713 0.512 1.00 . A A . 5 SER H 1 1
11 2059 1 1 6 SER HB2 H 5.209 -1.092 -2.502 1.00 . A A . 5 SER HB2 1 1
11 2060 1 1 6 SER HB3 H 5.255 0.660 -2.689 1.00 . A A . 5 SER HB3 1 1
11 2061 1 1 6 SER N N 3.355 -1.037 -0.366 1.00 . A A . 5 SER N 1 1
11 2062 1 1 7 . C C -0.428 0.646 -4.133 1.00 . A A . 6 BB9 C 1 1
11 2063 1 1 7 . CA C 0.851 0.073 -3.776 1.00 . A A . 6 BB9 CA 1 1
11 2064 1 1 7 . CB C 1.501 -0.928 -4.557 1.00 . A A . 6 BB9 CB 1 1
11 2065 1 1 7 . HB H 1.133 -1.355 -5.472 1.00 . A A . 6 BB9 HB 1 1
11 2066 1 1 7 . N N 1.527 0.439 -2.672 1.00 . A A . 6 BB9 N 1 1
11 2067 1 1 7 . O O -1.103 0.311 -5.106 1.00 . A A . 6 BB9 O 1 1
11 2068 1 1 7 . SG S 2.949 -1.328 -3.808 1.00 . A A . 6 BB9 SG 1 1
11 2069 1 1 8 THR C C -2.058 3.686 -2.969 1.00 . A A . 7 THR C 1 1
11 2070 1 1 8 THR CA C -2.120 2.204 -3.332 1.00 . A A . 7 THR CA 1 1
11 2071 1 1 8 THR CB C -3.077 1.437 -2.386 1.00 . A A . 7 THR CB 1 1
11 2072 1 1 8 THR CG2 C -3.204 2.092 -1.012 1.00 . A A . 7 THR CG2 1 1
11 2073 1 1 8 THR H H -0.140 1.957 -2.648 1.00 . A A . 7 THR H 1 1
11 2074 1 1 8 THR HA H -2.495 2.112 -4.341 1.00 . A A . 7 THR HA 1 1
11 2075 1 1 8 THR HB H -2.676 0.441 -2.250 1.00 . A A . 7 THR HB 1 1
11 2076 1 1 8 THR HG1 H -4.982 0.924 -2.362 1.00 . A A . 7 THR HG1 1 1
11 2077 1 1 8 THR HG21 H -3.684 1.405 -0.330 1.00 . A A . 7 THR HG21 1 1
11 2078 1 1 8 THR HG22 H -3.799 2.990 -1.092 1.00 . A A . 7 THR HG22 1 1
11 2079 1 1 8 THR HG23 H -2.224 2.342 -0.639 1.00 . A A . 7 THR HG23 1 1
11 2080 1 1 8 THR N N -0.791 1.616 -3.296 1.00 . A A . 7 THR N 1 1
11 2081 1 1 8 THR O O -1.023 4.179 -2.520 1.00 . A A . 7 THR O 1 1
11 2082 1 1 8 THR OG1 O -4.376 1.338 -2.981 1.00 . A A . 7 THR OG1 1 1
11 2083 1 1 9 DBU C C -4.162 6.344 -1.961 1.00 . A A . 8 DBU C 1 1
11 2084 1 1 9 DBU CA C -3.267 5.848 -3.024 1.00 . A A . 8 DBU CA 1 1
11 2085 1 1 9 DBU CB C -2.624 6.720 -3.778 1.00 . A A . 8 DBU CB 1 1
11 2086 1 1 9 DBU CG C -1.669 6.316 -4.912 1.00 . A A . 8 DBU CG 1 1
11 2087 1 1 9 DBU HG1 H -2.228 5.824 -5.696 1.00 . A A . 8 DBU HG1 1 1
11 2088 1 1 9 DBU HG2 H -0.918 5.639 -4.529 1.00 . A A . 8 DBU HG2 1 1
11 2089 1 1 9 DBU HG3 H -1.189 7.198 -5.311 1.00 . A A . 8 DBU HG3 1 1
11 2090 1 1 9 DBU N N -3.164 4.393 -3.164 1.00 . A A . 8 DBU N 1 1
11 2091 1 1 10 . C C -5.976 5.671 1.050 1.00 . A A . 9 DCY C 1 1
11 2092 1 1 10 . CA C -5.673 6.360 -0.263 1.00 . A A . 9 DCY CA 1 1
11 2093 1 1 10 . CB C -4.924 7.660 -0.024 1.00 . A A . 9 DCY CB 1 1
11 2094 1 1 10 . HA H -6.599 6.606 -0.748 1.00 . A A . 9 DCY HA 1 1
11 2095 1 1 10 . HB2 H -5.602 8.429 0.335 1.00 . A A . 9 DCY HB2 1 1
11 2096 1 1 10 . HB3 H -4.104 7.515 0.654 1.00 . A A . 9 DCY HB3 1 1
11 2097 1 1 10 . N N -4.885 5.565 -1.207 1.00 . A A . 9 DCY N 1 1
11 2098 1 1 10 . O O -6.627 6.290 1.892 1.00 . A A . 9 DCY O 1 1
11 2099 1 1 10 . SG S -4.294 8.047 -1.652 1.00 . A A . 9 DCY SG 1 1
11 2100 1 1 11 . C C -4.685 3.495 3.334 1.00 . A A . 10 TS9 C 1 1
11 2101 1 1 11 . CA C -5.892 3.669 2.433 1.00 . A A . 10 TS9 CA 1 1
11 2102 1 1 11 . CB C -6.516 2.285 2.053 1.00 . A A . 10 TS9 CB 1 1
11 2103 1 1 11 . CD1 C -8.136 1.299 0.256 1.00 . A A . 10 TS9 CD1 1 1
11 2104 1 1 11 . CG1 C -7.273 2.471 0.693 1.00 . A A . 10 TS9 CG1 1 1
11 2105 1 1 11 . CG2 C -7.445 1.819 3.129 1.00 . A A . 10 TS9 CG2 1 1
11 2106 1 1 11 . H H -4.946 4.022 0.567 1.00 . A A . 10 TS9 H 1 1
11 2107 1 1 11 . HA H -6.627 4.243 2.974 1.00 . A A . 10 TS9 HA 1 1
11 2108 1 1 11 . HD11 H -9.069 1.318 0.798 1.00 . A A . 10 TS9 HD11 1 1
11 2109 1 1 11 . HD12 H -7.619 0.374 0.461 1.00 . A A . 10 TS9 HD12 1 1
11 2110 1 1 11 . HD13 H -8.334 1.376 -0.804 1.00 . A A . 10 TS9 HD13 1 1
11 2111 1 1 11 . HD2 H -8.802 3.433 1.485 1.00 . A A . 10 TS9 HD2 1 1
11 2112 1 1 11 . HG1 H -6.551 2.665 -0.087 1.00 . A A . 10 TS9 HG1 1 1
11 2113 1 1 11 . HG21 H -6.941 1.863 4.083 1.00 . A A . 10 TS9 HG21 1 1
11 2114 1 1 11 . HG22 H -7.746 0.799 2.930 1.00 . A A . 10 TS9 HG22 1 1
11 2115 1 1 11 . HG23 H -8.317 2.455 3.153 1.00 . A A . 10 TS9 HG23 1 1
11 2116 1 1 11 . HG3 H -4.754 1.744 1.395 1.00 . A A . 10 TS9 HG3 1 1
11 2117 1 1 11 . N N -5.529 4.431 1.240 1.00 . A A . 10 TS9 N 1 1
11 2118 1 1 11 . OD2 O -8.107 3.624 0.852 1.00 . A A . 10 TS9 OD2 1 1
11 2119 1 1 11 . OG3 O -5.480 1.337 1.872 1.00 . A A . 10 TS9 OG3 1 1
11 2120 1 1 12 . C C -1.450 2.180 4.029 1.00 . A A . 11 BB9 C 1 1
11 2121 1 1 12 . CA C -2.733 2.851 4.064 1.00 . A A . 11 BB9 CA 1 1
11 2122 1 1 12 . CB C -3.159 3.620 5.191 1.00 . A A . 11 BB9 CB 1 1
11 2123 1 1 12 . HB H -2.602 3.772 6.091 1.00 . A A . 11 BB9 HB 1 1
11 2124 1 1 12 . N N -3.624 2.814 3.052 1.00 . A A . 11 BB9 N 1 1
11 2125 1 1 12 . O O -0.619 2.225 4.936 1.00 . A A . 11 BB9 O 1 1
11 2126 1 1 12 . SG S -4.681 4.244 4.876 1.00 . A A . 11 BB9 SG 1 1
11 2127 1 1 13 THR C C 0.709 1.372 1.448 1.00 . A A . 12 THR C 1 1
11 2128 1 1 13 THR CA C 0.000 0.779 2.664 1.00 . A A . 12 THR CA 1 1
11 2129 1 1 13 THR CB C -0.222 -0.736 2.499 1.00 . A A . 12 THR CB 1 1
11 2130 1 1 13 THR CG2 C -0.777 -1.345 3.776 1.00 . A A . 12 THR CG2 1 1
11 2131 1 1 13 THR H H -1.977 1.435 2.243 1.00 . A A . 12 THR H 1 1
11 2132 1 1 13 THR HA H 0.627 0.921 3.531 1.00 . A A . 12 THR HA 1 1
11 2133 1 1 13 THR HB H 0.719 -1.216 2.263 1.00 . A A . 12 THR HB 1 1
11 2134 1 1 13 THR HG21 H -1.693 -0.841 4.046 1.00 . A A . 12 THR HG21 1 1
11 2135 1 1 13 THR HG22 H -0.056 -1.231 4.572 1.00 . A A . 12 THR HG22 1 1
11 2136 1 1 13 THR HG23 H -0.976 -2.394 3.618 1.00 . A A . 12 THR HG23 1 1
11 2137 1 1 13 THR N N -1.257 1.482 2.911 1.00 . A A . 12 THR N 1 1
11 2138 1 1 13 THR OG1 O -1.220 -1.007 1.436 1.00 . A A . 12 THR OG1 1 1
11 2139 1 1 14 . C C 3.511 1.358 -0.801 1.00 . A A . 13 BB9 C 1 1
11 2140 1 1 14 . CA C 2.218 1.682 -0.108 1.00 . A A . 13 BB9 CA 1 1
11 2141 1 1 14 . CB C 1.304 2.718 -0.472 1.00 . A A . 13 BB9 CB 1 1
11 2142 1 1 14 . HB H 1.423 3.402 -1.300 1.00 . A A . 13 BB9 HB 1 1
11 2143 1 1 14 . N N 1.839 0.961 0.971 1.00 . A A . 13 BB9 N 1 1
11 2144 1 1 14 . SG S 0.010 2.694 0.603 1.00 . A A . 13 BB9 SG 1 1
11 2145 1 1 15 . C C 6.743 1.438 1.130 1.00 . A A . 14 DSN C 1 1
11 2146 1 1 15 . CA C 5.896 1.309 -0.136 1.00 . A A . 14 DSN CA 1 1
11 2147 1 1 15 . CB C 6.048 -0.045 -0.837 1.00 . A A . 14 DSN CB 1 1
11 2148 1 1 15 . H H 4.405 2.395 0.683 1.00 . A A . 14 DSN H 1 1
11 2149 1 1 15 . HA H 6.164 2.095 -0.826 1.00 . A A . 14 DSN HA 1 1
11 2150 1 1 15 . HB2 H 5.849 -0.840 -0.135 1.00 . A A . 14 DSN HB2 1 1
11 2151 1 1 15 . HB3 H 7.053 -0.142 -1.220 1.00 . A A . 14 DSN HB3 1 1
11 2152 1 1 15 . N N 4.500 1.507 0.278 1.00 . A A . 14 DSN N 1 1
11 2153 1 1 16 . C C 9.855 1.072 2.831 1.00 . A A . 15 BB9 C 1 1
11 2154 1 1 16 . CA C 8.480 1.342 2.460 1.00 . A A . 15 BB9 CA 1 1
11 2155 1 1 16 . CB C 7.522 1.864 3.384 1.00 . A A . 15 BB9 CB 1 1
11 2156 1 1 16 . HB H 7.709 2.107 4.420 1.00 . A A . 15 BB9 HB 1 1
11 2157 1 1 16 . N N 7.994 1.122 1.219 1.00 . A A . 15 BB9 N 1 1
11 2158 1 1 16 . O O 10.322 1.265 3.953 1.00 . A A . 15 BB9 O 1 1
11 2159 1 1 16 . SG S 6.049 2.039 2.584 1.00 . A A . 15 BB9 SG 1 1
11 2160 1 1 17 DHA C C 12.446 -0.363 0.580 1.00 . A A . 16 DHA C 1 1
11 2161 1 1 17 DHA CA C 11.991 0.208 1.839 1.00 . A A . 16 DHA CA 1 1
11 2162 1 1 17 DHA CB C 12.817 0.353 2.866 1.00 . A A . 16 DHA CB 1 1
11 2163 1 1 17 DHA H H 10.085 0.455 0.969 1.00 . A A . 16 DHA H 1 1
11 2164 1 1 17 DHA HB1 H 12.464 0.779 3.792 1.00 . A A . 16 DHA HB1 1 1
11 2165 1 1 17 DHA HB2 H 13.848 0.044 2.776 1.00 . A A . 16 DHA HB2 1 1
11 2166 1 1 17 DHA N N 10.565 0.582 1.814 1.00 . A A . 16 DHA N 1 1
11 2167 1 1 17 DHA O O 11.614 -0.458 -0.320 1.00 . A A . 16 DHA O 1 1
11 2168 1 1 18 DHA C C 15.699 -1.794 -0.521 1.00 . A A . 17 DHA C 1 1
11 2169 1 1 18 DHA CA C 14.339 -1.334 -0.749 1.00 . A A . 17 DHA CA 1 1
11 2170 1 1 18 DHA CB C 13.767 -1.446 -1.940 1.00 . A A . 17 DHA CB 1 1
11 2171 1 1 18 DHA H H 14.281 -0.667 1.253 1.00 . A A . 17 DHA H 1 1
11 2172 1 1 18 DHA HB1 H 12.757 -1.101 -2.093 1.00 . A A . 17 DHA HB1 1 1
11 2173 1 1 18 DHA HB2 H 14.313 -1.885 -2.761 1.00 . A A . 17 DHA HB2 1 1
11 2174 1 1 18 DHA N N 13.716 -0.759 0.458 1.00 . A A . 17 DHA N 1 1
11 2175 1 1 18 DHA O O 16.163 -1.658 0.611 1.00 . A A . 17 DHA O 1 1
11 2176 1 1 19 NH2 HN1 H 17.301 -2.646 -1.364 1.00 . A A . 18 NH2 HN1 1 1
11 2177 1 1 19 NH2 HN2 H 15.966 -2.420 -2.404 1.00 . A A . 18 NH2 HN2 1 1
11 2178 1 1 19 NH2 N N 16.385 -2.337 -1.521 1.00 . A A . 18 NH2 N 1 1
12 2179 1 1 1 QUA C10 C -3.964 -2.727 -2.253 1.00 . A A . 0 QUA C10 1 1
12 2180 1 1 1 QUA C11 C -0.786 -1.440 0.243 1.00 . A A . 0 QUA C11 1 1
12 2181 1 1 1 QUA C13 C -2.307 -3.582 -4.002 1.00 . A A . 0 QUA C13 1 1
12 2182 1 1 1 QUA C14 C -2.367 -5.096 -3.858 1.00 . A A . 0 QUA C14 1 1
12 2183 1 1 1 QUA C2 C -1.925 -1.883 -0.623 1.00 . A A . 0 QUA C2 1 1
12 2184 1 1 1 QUA C3 C -1.604 -2.485 -1.832 1.00 . A A . 0 QUA C3 1 1
12 2185 1 1 1 QUA C4 C -2.636 -2.917 -2.667 1.00 . A A . 0 QUA C4 1 1
12 2186 1 1 1 QUA C5 C -5.118 -3.151 -3.064 1.00 . A A . 0 QUA C5 1 1
12 2187 1 1 1 QUA C6 C -6.307 -3.265 -2.552 1.00 . A A . 0 QUA C6 1 1
12 2188 1 1 1 QUA C7 C -6.585 -2.972 -1.074 1.00 . A A . 0 QUA C7 1 1
12 2189 1 1 1 QUA C8 C -5.608 -1.890 -0.533 1.00 . A A . 0 QUA C8 1 1
12 2190 1 1 1 QUA C9 C -4.186 -2.118 -1.028 1.00 . A A . 0 QUA C9 1 1
12 2191 1 1 1 QUA H13 H -3.028 -3.283 -4.744 1.00 . A A . 0 QUA H13 1 1
12 2192 1 1 1 QUA H141 H -3.366 -5.391 -3.579 1.00 . A A . 0 QUA H141 1 1
12 2193 1 1 1 QUA H142 H -1.670 -5.414 -3.096 1.00 . A A . 0 QUA H142 1 1
12 2194 1 1 1 QUA H143 H -2.105 -5.557 -4.800 1.00 . A A . 0 QUA H143 1 1
12 2195 1 1 1 QUA H15 H -1.034 -2.321 -4.830 1.00 . A A . 0 QUA H15 1 1
12 2196 1 1 1 QUA H16 H -5.342 0.026 -0.915 1.00 . A A . 0 QUA H16 1 1
12 2197 1 1 1 QUA HC3 H -0.573 -2.619 -2.123 1.00 . A A . 0 QUA HC3 1 1
12 2198 1 1 1 QUA HC5 H -4.977 -3.369 -4.111 1.00 . A A . 0 QUA HC5 1 1
12 2199 1 1 1 QUA HC6 H -7.122 -3.577 -3.187 1.00 . A A . 0 QUA HC6 1 1
12 2200 1 1 1 QUA HC71 H -7.596 -2.621 -0.957 1.00 . A A . 0 QUA HC71 1 1
12 2201 1 1 1 QUA HC8 H -5.621 -1.932 0.546 1.00 . A A . 0 QUA HC8 1 1
12 2202 1 1 1 QUA N1 N -3.200 -1.687 -0.196 1.00 . A A . 0 QUA N1 1 1
12 2203 1 1 1 QUA O12 O 0.393 -1.514 -0.104 1.00 . A A . 0 QUA O12 1 1
12 2204 1 1 1 QUA O15 O -1.000 -3.204 -4.458 1.00 . A A . 0 QUA O15 1 1
12 2205 1 1 1 QUA O16 O -6.071 -0.597 -0.938 1.00 . A A . 0 QUA O16 1 1
12 2206 1 1 2 ILE C C -5.742 -4.633 2.004 1.00 . A A . 1 ILE C 1 1
12 2207 1 1 2 ILE CA C -6.879 -4.223 1.074 1.00 . A A . 1 ILE CA 1 1
12 2208 1 1 2 ILE CB C -8.098 -5.136 1.325 1.00 . A A . 1 ILE CB 1 1
12 2209 1 1 2 ILE CD1 C -8.909 -7.553 1.153 1.00 . A A . 1 ILE CD1 1 1
12 2210 1 1 2 ILE CG1 C -7.833 -6.551 0.791 1.00 . A A . 1 ILE CG1 1 1
12 2211 1 1 2 ILE CG2 C -9.342 -4.540 0.681 1.00 . A A . 1 ILE CG2 1 1
12 2212 1 1 2 ILE H H -5.510 -4.569 -0.396 1.00 . A A . 1 ILE H 1 1
12 2213 1 1 2 ILE HA H -7.165 -3.205 1.300 1.00 . A A . 1 ILE HA 1 1
12 2214 1 1 2 ILE HB H -8.266 -5.189 2.391 1.00 . A A . 1 ILE HB 1 1
12 2215 1 1 2 ILE HD11 H -9.827 -7.298 0.645 1.00 . A A . 1 ILE HD11 1 1
12 2216 1 1 2 ILE HD12 H -9.072 -7.534 2.221 1.00 . A A . 1 ILE HD12 1 1
12 2217 1 1 2 ILE HD13 H -8.594 -8.542 0.855 1.00 . A A . 1 ILE HD13 1 1
12 2218 1 1 2 ILE HG12 H -7.768 -6.513 -0.286 1.00 . A A . 1 ILE HG12 1 1
12 2219 1 1 2 ILE HG13 H -6.897 -6.912 1.189 1.00 . A A . 1 ILE HG13 1 1
12 2220 1 1 2 ILE HG21 H -9.463 -3.518 1.010 1.00 . A A . 1 ILE HG21 1 1
12 2221 1 1 2 ILE HG22 H -10.210 -5.114 0.968 1.00 . A A . 1 ILE HG22 1 1
12 2222 1 1 2 ILE HG23 H -9.235 -4.560 -0.394 1.00 . A A . 1 ILE HG23 1 1
12 2223 1 1 2 ILE N N -6.444 -4.277 -0.353 1.00 . A A . 1 ILE N 1 1
12 2224 1 1 2 ILE O O -5.784 -4.380 3.208 1.00 . A A . 1 ILE O 1 1
12 2225 1 1 3 ALA C C -2.407 -6.008 1.223 1.00 . A A . 2 ALA C 1 1
12 2226 1 1 3 ALA CA C -3.555 -5.699 2.173 1.00 . A A . 2 ALA CA 1 1
12 2227 1 1 3 ALA CB C -3.876 -6.911 3.033 1.00 . A A . 2 ALA CB 1 1
12 2228 1 1 3 ALA H H -4.764 -5.450 0.472 1.00 . A A . 2 ALA H 1 1
12 2229 1 1 3 ALA HA H -3.266 -4.888 2.819 1.00 . A A . 2 ALA HA 1 1
12 2230 1 1 3 ALA HB1 H -4.180 -7.730 2.398 1.00 . A A . 2 ALA HB1 1 1
12 2231 1 1 3 ALA HB2 H -4.676 -6.666 3.714 1.00 . A A . 2 ALA HB2 1 1
12 2232 1 1 3 ALA HB3 H -2.998 -7.196 3.593 1.00 . A A . 2 ALA HB3 1 1
12 2233 1 1 3 ALA N N -4.728 -5.271 1.429 1.00 . A A . 2 ALA N 1 1
12 2234 1 1 3 ALA O O -2.541 -6.843 0.330 1.00 . A A . 2 ALA O 1 1
12 2235 1 1 4 DHA C C 0.824 -4.263 0.918 1.00 . A A . 3 DHA C 1 1
12 2236 1 1 4 DHA CA C -0.119 -5.279 0.539 1.00 . A A . 3 DHA CA 1 1
12 2237 1 1 4 DHA CB C 0.112 -6.061 -0.501 1.00 . A A . 3 DHA CB 1 1
12 2238 1 1 4 DHA H H -1.231 -4.795 2.251 1.00 . A A . 3 DHA H 1 1
12 2239 1 1 4 DHA HB1 H -0.585 -6.826 -0.764 1.00 . A A . 3 DHA HB1 1 1
12 2240 1 1 4 DHA HB2 H 1.016 -5.937 -1.078 1.00 . A A . 3 DHA HB2 1 1
12 2241 1 1 4 DHA N N -1.281 -5.325 1.429 1.00 . A A . 3 DHA N 1 1
12 2242 1 1 4 DHA O O 0.569 -3.594 1.918 1.00 . A A . 3 DHA O 1 1
12 2243 1 1 5 ALA C C 3.496 -2.352 -0.540 1.00 . A A . 4 ALA C 1 1
12 2244 1 1 5 ALA CA C 2.980 -3.237 0.589 1.00 . A A . 4 ALA CA 1 1
12 2245 1 1 5 ALA CB C 4.052 -4.167 1.111 1.00 . A A . 4 ALA CB 1 1
12 2246 1 1 5 ALA H H 1.889 -4.432 -0.755 1.00 . A A . 4 ALA H 1 1
12 2247 1 1 5 ALA HA H 2.645 -2.613 1.404 1.00 . A A . 4 ALA HA 1 1
12 2248 1 1 5 ALA HB1 H 3.570 -4.997 1.617 1.00 . A A . 4 ALA HB1 1 1
12 2249 1 1 5 ALA HB2 H 4.687 -3.637 1.803 1.00 . A A . 4 ALA HB2 1 1
12 2250 1 1 5 ALA HB3 H 4.637 -4.541 0.287 1.00 . A A . 4 ALA HB3 1 1
12 2251 1 1 5 ALA N N 1.869 -4.044 0.145 1.00 . A A . 4 ALA N 1 1
12 2252 1 1 5 ALA O O 4.011 -2.849 -1.540 1.00 . A A . 4 ALA O 1 1
12 2253 1 1 6 SER C C 2.659 -0.199 -2.549 1.00 . A A . 5 SER C 1 1
12 2254 1 1 6 SER CA C 3.621 -0.058 -1.475 1.00 . A A . 5 SER CA 1 1
12 2255 1 1 6 SER CB C 5.079 -0.173 -1.983 1.00 . A A . 5 SER CB 1 1
12 2256 1 1 6 SER H H 3.055 -0.706 0.511 1.00 . A A . 5 SER H 1 1
12 2257 1 1 6 SER HB2 H 5.213 -1.116 -2.493 1.00 . A A . 5 SER HB2 1 1
12 2258 1 1 6 SER HB3 H 5.287 0.637 -2.668 1.00 . A A . 5 SER HB3 1 1
12 2259 1 1 6 SER N N 3.348 -1.036 -0.363 1.00 . A A . 5 SER N 1 1
12 2260 1 1 7 . C C -0.392 0.663 -4.165 1.00 . A A . 6 BB9 C 1 1
12 2261 1 1 7 . CA C 0.880 0.084 -3.796 1.00 . A A . 6 BB9 CA 1 1
12 2262 1 1 7 . CB C 1.528 -0.926 -4.568 1.00 . A A . 6 BB9 CB 1 1
12 2263 1 1 7 . HB H 1.162 -1.354 -5.483 1.00 . A A . 6 BB9 HB 1 1
12 2264 1 1 7 . N N 1.551 0.449 -2.688 1.00 . A A . 6 BB9 N 1 1
12 2265 1 1 7 . O O -1.062 0.324 -5.141 1.00 . A A . 6 BB9 O 1 1
12 2266 1 1 7 . SG S 2.966 -1.335 -3.807 1.00 . A A . 6 BB9 SG 1 1
12 2267 1 1 8 THR C C -2.049 3.698 -3.009 1.00 . A A . 7 THR C 1 1
12 2268 1 1 8 THR CA C -2.089 2.215 -3.369 1.00 . A A . 7 THR CA 1 1
12 2269 1 1 8 THR CB C -3.030 1.436 -2.415 1.00 . A A . 7 THR CB 1 1
12 2270 1 1 8 THR CG2 C -3.125 2.073 -1.031 1.00 . A A . 7 THR CG2 1 1
12 2271 1 1 8 THR H H -0.095 2.007 -2.713 1.00 . A A . 7 THR H 1 1
12 2272 1 1 8 THR HA H -2.471 2.115 -4.375 1.00 . A A . 7 THR HA 1 1
12 2273 1 1 8 THR HB H -2.629 0.438 -2.301 1.00 . A A . 7 THR HB 1 1
12 2274 1 1 8 THR HG1 H -4.926 0.892 -2.377 1.00 . A A . 7 THR HG1 1 1
12 2275 1 1 8 THR HG21 H -2.136 2.321 -0.681 1.00 . A A . 7 THR HG21 1 1
12 2276 1 1 8 THR HG22 H -3.582 1.375 -0.346 1.00 . A A . 7 THR HG22 1 1
12 2277 1 1 8 THR HG23 H -3.725 2.969 -1.083 1.00 . A A . 7 THR HG23 1 1
12 2278 1 1 8 THR N N -0.753 1.645 -3.343 1.00 . A A . 7 THR N 1 1
12 2279 1 1 8 THR O O -1.015 4.213 -2.582 1.00 . A A . 7 THR O 1 1
12 2280 1 1 8 THR OG1 O -4.341 1.352 -2.985 1.00 . A A . 7 THR OG1 1 1
12 2281 1 1 9 DBU C C -4.209 6.311 -1.966 1.00 . A A . 8 DBU C 1 1
12 2282 1 1 9 DBU CA C -3.310 5.834 -3.036 1.00 . A A . 8 DBU CA 1 1
12 2283 1 1 9 DBU CB C -2.693 6.722 -3.792 1.00 . A A . 8 DBU CB 1 1
12 2284 1 1 9 DBU CG C -1.737 6.344 -4.935 1.00 . A A . 8 DBU CG 1 1
12 2285 1 1 9 DBU HG1 H -2.289 5.834 -5.711 1.00 . A A . 8 DBU HG1 1 1
12 2286 1 1 9 DBU HG2 H -0.963 5.690 -4.557 1.00 . A A . 8 DBU HG2 1 1
12 2287 1 1 9 DBU HG3 H -1.286 7.238 -5.339 1.00 . A A . 8 DBU HG3 1 1
12 2288 1 1 9 DBU N N -3.176 4.380 -3.179 1.00 . A A . 8 DBU N 1 1
12 2289 1 1 10 . C C -5.975 5.616 1.072 1.00 . A A . 9 DCY C 1 1
12 2290 1 1 10 . CA C -5.705 6.299 -0.252 1.00 . A A . 9 DCY CA 1 1
12 2291 1 1 10 . CB C -4.994 7.623 -0.035 1.00 . A A . 9 DCY CB 1 1
12 2292 1 1 10 . HA H -6.641 6.511 -0.732 1.00 . A A . 9 DCY HA 1 1
12 2293 1 1 10 . HB2 H -5.692 8.374 0.324 1.00 . A A . 9 DCY HB2 1 1
12 2294 1 1 10 . HB3 H -4.161 7.512 0.635 1.00 . A A . 9 DCY HB3 1 1
12 2295 1 1 10 . N N -4.900 5.517 -1.196 1.00 . A A . 9 DCY N 1 1
12 2296 1 1 10 . O O -6.578 6.251 1.937 1.00 . A A . 9 DCY O 1 1
12 2297 1 1 10 . SG S -4.394 8.013 -1.673 1.00 . A A . 9 DCY SG 1 1
12 2298 1 1 11 . C C -4.686 3.460 3.341 1.00 . A A . 10 TS9 C 1 1
12 2299 1 1 11 . CA C -5.898 3.607 2.444 1.00 . A A . 10 TS9 CA 1 1
12 2300 1 1 11 . CB C -6.500 2.210 2.073 1.00 . A A . 10 TS9 CB 1 1
12 2301 1 1 11 . CD1 C -8.174 1.215 0.329 1.00 . A A . 10 TS9 CD1 1 1
12 2302 1 1 11 . CG1 C -7.310 2.395 0.745 1.00 . A A . 10 TS9 CG1 1 1
12 2303 1 1 11 . CG2 C -7.374 1.704 3.174 1.00 . A A . 10 TS9 CG2 1 1
12 2304 1 1 11 . H H -4.996 3.948 0.556 1.00 . A A . 10 TS9 H 1 1
12 2305 1 1 11 . HA H -6.642 4.173 2.984 1.00 . A A . 10 TS9 HA 1 1
12 2306 1 1 11 . HD11 H -7.633 0.296 0.493 1.00 . A A . 10 TS9 HD11 1 1
12 2307 1 1 11 . HD12 H -8.425 1.306 -0.717 1.00 . A A . 10 TS9 HD12 1 1
12 2308 1 1 11 . HD13 H -9.080 1.210 0.917 1.00 . A A . 10 TS9 HD13 1 1
12 2309 1 1 11 . HD2 H -8.793 3.592 0.232 1.00 . A A . 10 TS9 HD2 1 1
12 2310 1 1 11 . HG1 H -6.620 2.604 -0.061 1.00 . A A . 10 TS9 HG1 1 1
12 2311 1 1 11 . HG21 H -8.270 2.303 3.227 1.00 . A A . 10 TS9 HG21 1 1
12 2312 1 1 11 . HG22 H -6.842 1.768 4.113 1.00 . A A . 10 TS9 HG22 1 1
12 2313 1 1 11 . HG23 H -7.639 0.676 2.982 1.00 . A A . 10 TS9 HG23 1 1
12 2314 1 1 11 . HG3 H -5.148 1.371 0.931 1.00 . A A . 10 TS9 HG3 1 1
12 2315 1 1 11 . N N -5.551 4.367 1.245 1.00 . A A . 10 TS9 N 1 1
12 2316 1 1 11 . OD2 O -8.151 3.539 0.944 1.00 . A A . 10 TS9 OD2 1 1
12 2317 1 1 11 . OG3 O -5.445 1.294 1.840 1.00 . A A . 10 TS9 OG3 1 1
12 2318 1 1 12 . C C -1.431 2.199 4.019 1.00 . A A . 11 BB9 C 1 1
12 2319 1 1 12 . CA C -2.720 2.853 4.063 1.00 . A A . 11 BB9 CA 1 1
12 2320 1 1 12 . CB C -3.149 3.623 5.187 1.00 . A A . 11 BB9 CB 1 1
12 2321 1 1 12 . HB H -2.588 3.793 6.082 1.00 . A A . 11 BB9 HB 1 1
12 2322 1 1 12 . N N -3.617 2.794 3.058 1.00 . A A . 11 BB9 N 1 1
12 2323 1 1 12 . O O -0.590 2.258 4.918 1.00 . A A . 11 BB9 O 1 1
12 2324 1 1 12 . SG S -4.684 4.222 4.877 1.00 . A A . 11 BB9 SG 1 1
12 2325 1 1 13 THR C C 0.729 1.387 1.442 1.00 . A A . 12 THR C 1 1
12 2326 1 1 13 THR CA C 0.013 0.794 2.652 1.00 . A A . 12 THR CA 1 1
12 2327 1 1 13 THR CB C -0.221 -0.718 2.480 1.00 . A A . 12 THR CB 1 1
12 2328 1 1 13 THR CG2 C -0.786 -1.330 3.751 1.00 . A A . 12 THR CG2 1 1
12 2329 1 1 13 THR H H -1.963 1.458 2.233 1.00 . A A . 12 THR H 1 1
12 2330 1 1 13 THR HA H 0.638 0.926 3.522 1.00 . A A . 12 THR HA 1 1
12 2331 1 1 13 THR HB H 0.717 -1.205 2.245 1.00 . A A . 12 THR HB 1 1
12 2332 1 1 13 THR HG21 H -0.057 -1.250 4.544 1.00 . A A . 12 THR HG21 1 1
12 2333 1 1 13 THR HG22 H -1.020 -2.370 3.579 1.00 . A A . 12 THR HG22 1 1
12 2334 1 1 13 THR HG23 H -1.685 -0.801 4.036 1.00 . A A . 12 THR HG23 1 1
12 2335 1 1 13 THR N N -1.241 1.502 2.901 1.00 . A A . 12 THR N 1 1
12 2336 1 1 13 THR OG1 O -1.219 -0.978 1.413 1.00 . A A . 12 THR OG1 1 1
12 2337 1 1 14 . C C 3.535 1.354 -0.803 1.00 . A A . 13 BB9 C 1 1
12 2338 1 1 14 . CA C 2.244 1.691 -0.111 1.00 . A A . 13 BB9 CA 1 1
12 2339 1 1 14 . CB C 1.343 2.742 -0.468 1.00 . A A . 13 BB9 CB 1 1
12 2340 1 1 14 . HB H 1.473 3.431 -1.289 1.00 . A A . 13 BB9 HB 1 1
12 2341 1 1 14 . N N 1.854 0.966 0.962 1.00 . A A . 13 BB9 N 1 1
12 2342 1 1 14 . SG S 0.048 2.726 0.607 1.00 . A A . 13 BB9 SG 1 1
12 2343 1 1 15 . C C 6.743 1.373 1.166 1.00 . A A . 14 DSN C 1 1
12 2344 1 1 15 . CA C 5.917 1.265 -0.114 1.00 . A A . 14 DSN CA 1 1
12 2345 1 1 15 . CB C 6.050 -0.091 -0.814 1.00 . A A . 14 DSN CB 1 1
12 2346 1 1 15 . H H 4.438 2.386 0.677 1.00 . A A . 14 DSN H 1 1
12 2347 1 1 15 . HA H 6.213 2.046 -0.798 1.00 . A A . 14 DSN HA 1 1
12 2348 1 1 15 . HB2 H 5.826 -0.883 -0.115 1.00 . A A . 14 DSN HB2 1 1
12 2349 1 1 15 . HB3 H 7.057 -0.208 -1.186 1.00 . A A . 14 DSN HB3 1 1
12 2350 1 1 15 . N N 4.519 1.494 0.281 1.00 . A A . 14 DSN N 1 1
12 2351 1 1 16 . C C 9.864 1.167 2.877 1.00 . A A . 15 BB9 C 1 1
12 2352 1 1 16 . CA C 8.474 1.336 2.508 1.00 . A A . 15 BB9 CA 1 1
12 2353 1 1 16 . CB C 7.465 1.696 3.456 1.00 . A A . 15 BB9 CB 1 1
12 2354 1 1 16 . HB H 7.624 1.875 4.509 1.00 . A A . 15 BB9 HB 1 1
12 2355 1 1 16 . N N 8.016 1.168 1.247 1.00 . A A . 15 BB9 N 1 1
12 2356 1 1 16 . O O 10.302 1.314 4.018 1.00 . A A . 15 BB9 O 1 1
12 2357 1 1 16 . SG S 5.987 1.794 2.653 1.00 . A A . 15 BB9 SG 1 1
12 2358 1 1 17 DHA C C 12.610 0.186 0.559 1.00 . A A . 16 DHA C 1 1
12 2359 1 1 17 DHA CA C 12.078 0.557 1.862 1.00 . A A . 16 DHA CA 1 1
12 2360 1 1 17 DHA CB C 12.862 0.622 2.930 1.00 . A A . 16 DHA CB 1 1
12 2361 1 1 17 DHA H H 10.178 0.764 0.967 1.00 . A A . 16 DHA H 1 1
12 2362 1 1 17 DHA HB1 H 12.454 0.897 3.888 1.00 . A A . 16 DHA HB1 1 1
12 2363 1 1 17 DHA HB2 H 13.915 0.398 2.839 1.00 . A A . 16 DHA HB2 1 1
12 2364 1 1 17 DHA N N 10.629 0.832 1.834 1.00 . A A . 16 DHA N 1 1
12 2365 1 1 17 DHA O O 11.814 0.153 -0.379 1.00 . A A . 16 DHA O 1 1
12 2366 1 1 18 DHA C C 15.976 -0.913 -0.579 1.00 . A A . 17 DHA C 1 1
12 2367 1 1 18 DHA CA C 14.607 -0.477 -0.807 1.00 . A A . 17 DHA CA 1 1
12 2368 1 1 18 DHA CB C 14.094 -0.438 -2.028 1.00 . A A . 17 DHA CB 1 1
12 2369 1 1 18 DHA H H 14.439 -0.089 1.260 1.00 . A A . 17 DHA H 1 1
12 2370 1 1 18 DHA HB1 H 13.077 -0.114 -2.180 1.00 . A A . 17 DHA HB1 1 1
12 2371 1 1 18 DHA HB2 H 14.696 -0.733 -2.874 1.00 . A A . 17 DHA HB2 1 1
12 2372 1 1 18 DHA N N 13.907 -0.109 0.438 1.00 . A A . 17 DHA N 1 1
12 2373 1 1 18 DHA O O 16.383 -0.924 0.582 1.00 . A A . 17 DHA O 1 1
12 2374 1 1 19 NH2 HN1 H 17.650 -1.573 -1.453 1.00 . A A . 18 NH2 HN1 1 1
12 2375 1 1 19 NH2 HN2 H 16.355 -1.252 -2.516 1.00 . A A . 18 NH2 HN2 1 1
12 2376 1 1 19 NH2 N N 16.729 -1.279 -1.611 1.00 . A A . 18 NH2 N 1 1
13 2377 1 1 1 QUA C10 C -4.002 -2.781 -2.256 1.00 . A A . 0 QUA C10 1 1
13 2378 1 1 1 QUA C11 C -0.814 -1.464 0.210 1.00 . A A . 0 QUA C11 1 1
13 2379 1 1 1 QUA C13 C -2.350 -3.617 -4.020 1.00 . A A . 0 QUA C13 1 1
13 2380 1 1 1 QUA C14 C -2.416 -5.132 -3.890 1.00 . A A . 0 QUA C14 1 1
13 2381 1 1 1 QUA C2 C -1.958 -1.918 -0.641 1.00 . A A . 0 QUA C2 1 1
13 2382 1 1 1 QUA C3 C -1.643 -2.515 -1.853 1.00 . A A . 0 QUA C3 1 1
13 2383 1 1 1 QUA C4 C -2.675 -2.958 -2.681 1.00 . A A . 0 QUA C4 1 1
13 2384 1 1 1 QUA C5 C -5.159 -3.216 -3.058 1.00 . A A . 0 QUA C5 1 1
13 2385 1 1 1 QUA C6 C -6.342 -3.344 -2.535 1.00 . A A . 0 QUA C6 1 1
13 2386 1 1 1 QUA C7 C -6.610 -3.055 -1.053 1.00 . A A . 0 QUA C7 1 1
13 2387 1 1 1 QUA C8 C -5.642 -1.961 -0.522 1.00 . A A . 0 QUA C8 1 1
13 2388 1 1 1 QUA C9 C -4.220 -2.175 -1.028 1.00 . A A . 0 QUA C9 1 1
13 2389 1 1 1 QUA H13 H -3.072 -3.309 -4.760 1.00 . A A . 0 QUA H13 1 1
13 2390 1 1 1 QUA H141 H -2.240 -5.583 -4.856 1.00 . A A . 0 QUA H141 1 1
13 2391 1 1 1 QUA H142 H -3.391 -5.421 -3.530 1.00 . A A . 0 QUA H142 1 1
13 2392 1 1 1 QUA H143 H -1.660 -5.466 -3.194 1.00 . A A . 0 QUA H143 1 1
13 2393 1 1 1 QUA H15 H -1.103 -2.418 -4.971 1.00 . A A . 0 QUA H15 1 1
13 2394 1 1 1 QUA H16 H -5.412 -0.031 -0.855 1.00 . A A . 0 QUA H16 1 1
13 2395 1 1 1 QUA HC3 H -0.612 -2.638 -2.150 1.00 . A A . 0 QUA HC3 1 1
13 2396 1 1 1 QUA HC5 H -5.025 -3.433 -4.107 1.00 . A A . 0 QUA HC5 1 1
13 2397 1 1 1 QUA HC6 H -7.160 -3.666 -3.164 1.00 . A A . 0 QUA HC6 1 1
13 2398 1 1 1 QUA HC71 H -7.626 -2.713 -0.929 1.00 . A A . 0 QUA HC71 1 1
13 2399 1 1 1 QUA HC8 H -5.645 -1.999 0.557 1.00 . A A . 0 QUA HC8 1 1
13 2400 1 1 1 QUA N1 N -3.232 -1.734 -0.203 1.00 . A A . 0 QUA N1 1 1
13 2401 1 1 1 QUA O12 O 0.362 -1.528 -0.150 1.00 . A A . 0 QUA O12 1 1
13 2402 1 1 1 QUA O15 O -1.044 -3.238 -4.474 1.00 . A A . 0 QUA O15 1 1
13 2403 1 1 1 QUA O16 O -6.121 -0.675 -0.928 1.00 . A A . 0 QUA O16 1 1
13 2404 1 1 2 ILE C C -5.707 -4.664 2.024 1.00 . A A . 1 ILE C 1 1
13 2405 1 1 2 ILE CA C -6.868 -4.299 1.104 1.00 . A A . 1 ILE CA 1 1
13 2406 1 1 2 ILE CB C -8.055 -5.244 1.383 1.00 . A A . 1 ILE CB 1 1
13 2407 1 1 2 ILE CD1 C -8.782 -7.689 1.264 1.00 . A A . 1 ILE CD1 1 1
13 2408 1 1 2 ILE CG1 C -7.770 -6.646 0.832 1.00 . A A . 1 ILE CG1 1 1
13 2409 1 1 2 ILE CG2 C -9.330 -4.675 0.775 1.00 . A A . 1 ILE CG2 1 1
13 2410 1 1 2 ILE H H -5.516 -4.642 -0.384 1.00 . A A . 1 ILE H 1 1
13 2411 1 1 2 ILE HA H -7.181 -3.287 1.321 1.00 . A A . 1 ILE HA 1 1
13 2412 1 1 2 ILE HB H -8.193 -5.305 2.452 1.00 . A A . 1 ILE HB 1 1
13 2413 1 1 2 ILE HD11 H -8.845 -7.704 2.342 1.00 . A A . 1 ILE HD11 1 1
13 2414 1 1 2 ILE HD12 H -8.472 -8.660 0.908 1.00 . A A . 1 ILE HD12 1 1
13 2415 1 1 2 ILE HD13 H -9.749 -7.447 0.849 1.00 . A A . 1 ILE HD13 1 1
13 2416 1 1 2 ILE HG12 H -7.776 -6.609 -0.246 1.00 . A A . 1 ILE HG12 1 1
13 2417 1 1 2 ILE HG13 H -6.797 -6.970 1.170 1.00 . A A . 1 ILE HG13 1 1
13 2418 1 1 2 ILE HG21 H -9.491 -3.674 1.148 1.00 . A A . 1 ILE HG21 1 1
13 2419 1 1 2 ILE HG22 H -10.169 -5.298 1.045 1.00 . A A . 1 ILE HG22 1 1
13 2420 1 1 2 ILE HG23 H -9.234 -4.647 -0.300 1.00 . A A . 1 ILE HG23 1 1
13 2421 1 1 2 ILE N N -6.452 -4.356 -0.330 1.00 . A A . 1 ILE N 1 1
13 2422 1 1 2 ILE O O -5.721 -4.351 3.215 1.00 . A A . 1 ILE O 1 1
13 2423 1 1 3 ALA C C -2.365 -6.017 1.244 1.00 . A A . 2 ALA C 1 1
13 2424 1 1 3 ALA CA C -3.514 -5.714 2.198 1.00 . A A . 2 ALA CA 1 1
13 2425 1 1 3 ALA CB C -3.799 -6.914 3.087 1.00 . A A . 2 ALA CB 1 1
13 2426 1 1 3 ALA H H -4.761 -5.558 0.514 1.00 . A A . 2 ALA H 1 1
13 2427 1 1 3 ALA HA H -3.238 -4.885 2.823 1.00 . A A . 2 ALA HA 1 1
13 2428 1 1 3 ALA HB1 H -2.904 -7.178 3.631 1.00 . A A . 2 ALA HB1 1 1
13 2429 1 1 3 ALA HB2 H -4.109 -7.749 2.476 1.00 . A A . 2 ALA HB2 1 1
13 2430 1 1 3 ALA HB3 H -4.584 -6.667 3.785 1.00 . A A . 2 ALA HB3 1 1
13 2431 1 1 3 ALA N N -4.704 -5.329 1.458 1.00 . A A . 2 ALA N 1 1
13 2432 1 1 3 ALA O O -2.496 -6.855 0.353 1.00 . A A . 2 ALA O 1 1
13 2433 1 1 4 DHA C C 0.854 -4.250 0.930 1.00 . A A . 3 DHA C 1 1
13 2434 1 1 4 DHA CA C -0.084 -5.271 0.551 1.00 . A A . 3 DHA CA 1 1
13 2435 1 1 4 DHA CB C 0.146 -6.047 -0.493 1.00 . A A . 3 DHA CB 1 1
13 2436 1 1 4 DHA H H -1.189 -4.807 2.274 1.00 . A A . 3 DHA H 1 1
13 2437 1 1 4 DHA HB1 H -0.548 -6.817 -0.756 1.00 . A A . 3 DHA HB1 1 1
13 2438 1 1 4 DHA HB2 H 1.045 -5.914 -1.075 1.00 . A A . 3 DHA HB2 1 1
13 2439 1 1 4 DHA N N -1.242 -5.331 1.448 1.00 . A A . 3 DHA N 1 1
13 2440 1 1 4 DHA O O 0.601 -3.589 1.936 1.00 . A A . 3 DHA O 1 1
13 2441 1 1 5 ALA C C 3.524 -2.325 -0.531 1.00 . A A . 4 ALA C 1 1
13 2442 1 1 5 ALA CA C 3.006 -3.212 0.595 1.00 . A A . 4 ALA CA 1 1
13 2443 1 1 5 ALA CB C 4.076 -4.145 1.114 1.00 . A A . 4 ALA CB 1 1
13 2444 1 1 5 ALA H H 1.901 -4.384 -0.759 1.00 . A A . 4 ALA H 1 1
13 2445 1 1 5 ALA HA H 2.673 -2.589 1.412 1.00 . A A . 4 ALA HA 1 1
13 2446 1 1 5 ALA HB1 H 4.693 -3.630 1.833 1.00 . A A . 4 ALA HB1 1 1
13 2447 1 1 5 ALA HB2 H 4.682 -4.490 0.291 1.00 . A A . 4 ALA HB2 1 1
13 2448 1 1 5 ALA HB3 H 3.594 -4.994 1.588 1.00 . A A . 4 ALA HB3 1 1
13 2449 1 1 5 ALA N N 1.891 -4.013 0.148 1.00 . A A . 4 ALA N 1 1
13 2450 1 1 5 ALA O O 4.049 -2.822 -1.528 1.00 . A A . 4 ALA O 1 1
13 2451 1 1 6 SER C C 2.640 -0.196 -2.538 1.00 . A A . 5 SER C 1 1
13 2452 1 1 6 SER CA C 3.615 -0.035 -1.480 1.00 . A A . 5 SER CA 1 1
13 2453 1 1 6 SER CB C 5.068 -0.137 -2.011 1.00 . A A . 5 SER CB 1 1
13 2454 1 1 6 SER H H 3.088 -0.676 0.520 1.00 . A A . 5 SER H 1 1
13 2455 1 1 6 SER HB2 H 5.209 -1.088 -2.502 1.00 . A A . 5 SER HB2 1 1
13 2456 1 1 6 SER HB3 H 5.249 0.661 -2.718 1.00 . A A . 5 SER HB3 1 1
13 2457 1 1 6 SER N N 3.368 -1.009 -0.358 1.00 . A A . 5 SER N 1 1
13 2458 1 1 7 . C C -0.439 0.637 -4.105 1.00 . A A . 6 BB9 C 1 1
13 2459 1 1 7 . CA C 0.840 0.065 -3.757 1.00 . A A . 6 BB9 CA 1 1
13 2460 1 1 7 . CB C 1.482 -0.948 -4.532 1.00 . A A . 6 BB9 CB 1 1
13 2461 1 1 7 . HB H 1.104 -1.387 -5.437 1.00 . A A . 6 BB9 HB 1 1
13 2462 1 1 7 . N N 1.527 0.443 -2.665 1.00 . A A . 6 BB9 N 1 1
13 2463 1 1 7 . O O -1.128 0.294 -5.068 1.00 . A A . 6 BB9 O 1 1
13 2464 1 1 7 . SG S 2.936 -1.342 -3.790 1.00 . A A . 6 BB9 SG 1 1
13 2465 1 1 8 THR C C -2.025 3.698 -2.932 1.00 . A A . 7 THR C 1 1
13 2466 1 1 8 THR CA C -2.106 2.221 -3.304 1.00 . A A . 7 THR CA 1 1
13 2467 1 1 8 THR CB C -3.071 1.459 -2.359 1.00 . A A . 7 THR CB 1 1
13 2468 1 1 8 THR CG2 C -3.202 2.119 -0.987 1.00 . A A . 7 THR CG2 1 1
13 2469 1 1 8 THR H H -0.126 1.955 -2.635 1.00 . A A . 7 THR H 1 1
13 2470 1 1 8 THR HA H -2.486 2.138 -4.313 1.00 . A A . 7 THR HA 1 1
13 2471 1 1 8 THR HB H -2.674 0.462 -2.218 1.00 . A A . 7 THR HB 1 1
13 2472 1 1 8 THR HG1 H -5.042 1.472 -2.285 1.00 . A A . 7 THR HG1 1 1
13 2473 1 1 8 THR HG21 H -3.799 3.015 -1.072 1.00 . A A . 7 THR HG21 1 1
13 2474 1 1 8 THR HG22 H -2.223 2.372 -0.614 1.00 . A A . 7 THR HG22 1 1
13 2475 1 1 8 THR HG23 H -3.680 1.432 -0.304 1.00 . A A . 7 THR HG23 1 1
13 2476 1 1 8 THR N N -0.785 1.618 -3.276 1.00 . A A . 7 THR N 1 1
13 2477 1 1 8 THR O O -0.992 4.169 -2.457 1.00 . A A . 7 THR O 1 1
13 2478 1 1 8 THR OG1 O -4.367 1.364 -2.959 1.00 . A A . 7 THR OG1 1 1
13 2479 1 1 9 DBU C C -4.075 6.379 -1.922 1.00 . A A . 8 DBU C 1 1
13 2480 1 1 9 DBU CA C -3.193 5.881 -2.993 1.00 . A A . 8 DBU CA 1 1
13 2481 1 1 9 DBU CB C -2.538 6.748 -3.741 1.00 . A A . 8 DBU CB 1 1
13 2482 1 1 9 DBU CG C -1.596 6.335 -4.883 1.00 . A A . 8 DBU CG 1 1
13 2483 1 1 9 DBU HG1 H -0.842 5.658 -4.502 1.00 . A A . 8 DBU HG1 1 1
13 2484 1 1 9 DBU HG2 H -1.117 7.212 -5.292 1.00 . A A . 8 DBU HG2 1 1
13 2485 1 1 9 DBU HG3 H -2.163 5.841 -5.658 1.00 . A A . 8 DBU HG3 1 1
13 2486 1 1 9 DBU N N -3.114 4.425 -3.149 1.00 . A A . 8 DBU N 1 1
13 2487 1 1 10 . C C -5.936 5.697 1.062 1.00 . A A . 9 DCY C 1 1
13 2488 1 1 10 . CA C -5.594 6.408 -0.230 1.00 . A A . 9 DCY CA 1 1
13 2489 1 1 10 . CB C -4.797 7.671 0.047 1.00 . A A . 9 DCY CB 1 1
13 2490 1 1 10 . HA H -6.506 6.702 -0.714 1.00 . A A . 9 DCY HA 1 1
13 2491 1 1 10 . HB2 H -5.447 8.455 0.428 1.00 . A A . 9 DCY HB2 1 1
13 2492 1 1 10 . HB3 H -3.983 7.477 0.722 1.00 . A A . 9 DCY HB3 1 1
13 2493 1 1 10 . N N -4.830 5.608 -1.189 1.00 . A A . 9 DCY N 1 1
13 2494 1 1 10 . O O -6.612 6.301 1.895 1.00 . A A . 9 DCY O 1 1
13 2495 1 1 10 . SG S -4.151 8.078 -1.569 1.00 . A A . 9 DCY SG 1 1
13 2496 1 1 11 . C C -4.709 3.452 3.328 1.00 . A A . 10 TS9 C 1 1
13 2497 1 1 11 . CA C -5.894 3.669 2.409 1.00 . A A . 10 TS9 CA 1 1
13 2498 1 1 11 . CB C -6.532 2.305 1.978 1.00 . A A . 10 TS9 CB 1 1
13 2499 1 1 11 . CD1 C -8.143 1.400 0.129 1.00 . A A . 10 TS9 CD1 1 1
13 2500 1 1 11 . CG1 C -7.281 2.550 0.623 1.00 . A A . 10 TS9 CG1 1 1
13 2501 1 1 11 . CG2 C -7.470 1.807 3.031 1.00 . A A . 10 TS9 CG2 1 1
13 2502 1 1 11 . H H -4.887 4.060 0.584 1.00 . A A . 10 TS9 H 1 1
13 2503 1 1 11 . HA H -6.632 4.240 2.950 1.00 . A A . 10 TS9 HA 1 1
13 2504 1 1 11 . HD11 H -8.282 1.491 -0.938 1.00 . A A . 10 TS9 HD11 1 1
13 2505 1 1 11 . HD12 H -9.104 1.436 0.620 1.00 . A A . 10 TS9 HD12 1 1
13 2506 1 1 11 . HD13 H -7.660 0.463 0.353 1.00 . A A . 10 TS9 HD13 1 1
13 2507 1 1 11 . HD2 H -7.910 4.364 0.169 1.00 . A A . 10 TS9 HD2 1 1
13 2508 1 1 11 . HG1 H -6.555 2.778 -0.143 1.00 . A A . 10 TS9 HG1 1 1
13 2509 1 1 11 . HG21 H -6.972 1.813 3.989 1.00 . A A . 10 TS9 HG21 1 1
13 2510 1 1 11 . HG22 H -7.777 0.799 2.794 1.00 . A A . 10 TS9 HG22 1 1
13 2511 1 1 11 . HG23 H -8.338 2.447 3.074 1.00 . A A . 10 TS9 HG23 1 1
13 2512 1 1 11 . HG3 H -4.767 1.775 1.314 1.00 . A A . 10 TS9 HG3 1 1
13 2513 1 1 11 . N N -5.495 4.454 1.244 1.00 . A A . 10 TS9 N 1 1
13 2514 1 1 11 . OD2 O -8.114 3.697 0.828 1.00 . A A . 10 TS9 OD2 1 1
13 2515 1 1 11 . OG3 O -5.503 1.354 1.766 1.00 . A A . 10 TS9 OG3 1 1
13 2516 1 1 12 . C C -1.487 2.109 4.027 1.00 . A A . 11 BB9 C 1 1
13 2517 1 1 12 . CA C -2.771 2.778 4.068 1.00 . A A . 11 BB9 CA 1 1
13 2518 1 1 12 . CB C -3.224 3.490 5.223 1.00 . A A . 11 BB9 CB 1 1
13 2519 1 1 12 . HB H -2.688 3.601 6.141 1.00 . A A . 11 BB9 HB 1 1
13 2520 1 1 12 . N N -3.640 2.788 3.036 1.00 . A A . 11 BB9 N 1 1
13 2521 1 1 12 . O O -0.674 2.112 4.952 1.00 . A A . 11 BB9 O 1 1
13 2522 1 1 12 . SG S -4.741 4.126 4.904 1.00 . A A . 11 BB9 SG 1 1
13 2523 1 1 13 THR C C 0.709 1.385 1.426 1.00 . A A . 12 THR C 1 1
13 2524 1 1 13 THR CA C -0.009 0.772 2.627 1.00 . A A . 12 THR CA 1 1
13 2525 1 1 13 THR CB C -0.222 -0.742 2.439 1.00 . A A . 12 THR CB 1 1
13 2526 1 1 13 THR CG2 C -0.753 -1.383 3.710 1.00 . A A . 12 THR CG2 1 1
13 2527 1 1 13 THR H H -1.974 1.460 2.191 1.00 . A A . 12 THR H 1 1
13 2528 1 1 13 THR HA H 0.612 0.903 3.501 1.00 . A A . 12 THR HA 1 1
13 2529 1 1 13 THR HB H 0.719 -1.209 2.180 1.00 . A A . 12 THR HB 1 1
13 2530 1 1 13 THR HG21 H -1.696 -0.928 3.976 1.00 . A A . 12 THR HG21 1 1
13 2531 1 1 13 THR HG22 H -0.044 -1.237 4.511 1.00 . A A . 12 THR HG22 1 1
13 2532 1 1 13 THR HG23 H -0.898 -2.441 3.547 1.00 . A A . 12 THR HG23 1 1
13 2533 1 1 13 THR N N -1.270 1.468 2.879 1.00 . A A . 12 THR N 1 1
13 2534 1 1 13 THR OG1 O -1.234 -1.005 1.386 1.00 . A A . 12 THR OG1 1 1
13 2535 1 1 14 . C C 3.519 1.384 -0.820 1.00 . A A . 13 BB9 C 1 1
13 2536 1 1 14 . CA C 2.228 1.710 -0.120 1.00 . A A . 13 BB9 CA 1 1
13 2537 1 1 14 . CB C 1.328 2.768 -0.461 1.00 . A A . 13 BB9 CB 1 1
13 2538 1 1 14 . HB H 1.459 3.470 -1.271 1.00 . A A . 13 BB9 HB 1 1
13 2539 1 1 14 . N N 1.835 0.969 0.941 1.00 . A A . 13 BB9 N 1 1
13 2540 1 1 14 . SG S 0.031 2.738 0.613 1.00 . A A . 13 BB9 SG 1 1
13 2541 1 1 15 . C C 6.770 1.513 1.070 1.00 . A A . 14 DSN C 1 1
13 2542 1 1 15 . CA C 5.910 1.354 -0.184 1.00 . A A . 14 DSN CA 1 1
13 2543 1 1 15 . CB C 6.061 -0.010 -0.863 1.00 . A A . 14 DSN CB 1 1
13 2544 1 1 15 . H H 4.423 2.440 0.641 1.00 . A A . 14 DSN H 1 1
13 2545 1 1 15 . HA H 6.162 2.130 -0.891 1.00 . A A . 14 DSN HA 1 1
13 2546 1 1 15 . HB2 H 5.872 -0.795 -0.146 1.00 . A A . 14 DSN HB2 1 1
13 2547 1 1 15 . HB3 H 7.063 -0.108 -1.254 1.00 . A A . 14 DSN HB3 1 1
13 2548 1 1 15 . N N 4.517 1.549 0.246 1.00 . A A . 14 DSN N 1 1
13 2549 1 1 16 . C C 9.939 2.044 2.619 1.00 . A A . 15 BB9 C 1 1
13 2550 1 1 16 . CA C 8.538 1.816 2.328 1.00 . A A . 15 BB9 CA 1 1
13 2551 1 1 16 . CB C 7.554 1.678 3.357 1.00 . A A . 15 BB9 CB 1 1
13 2552 1 1 16 . HB H 7.741 1.727 4.420 1.00 . A A . 15 BB9 HB 1 1
13 2553 1 1 16 . N N 8.048 1.716 1.073 1.00 . A A . 15 BB9 N 1 1
13 2554 1 1 16 . O O 10.405 2.137 3.754 1.00 . A A . 15 BB9 O 1 1
13 2555 1 1 16 . SG S 6.054 1.427 2.632 1.00 . A A . 15 BB9 SG 1 1
13 2556 1 1 17 DHA C C 12.613 2.631 0.100 1.00 . A A . 16 DHA C 1 1
13 2557 1 1 17 DHA CA C 12.134 2.380 1.451 1.00 . A A . 16 DHA CA 1 1
13 2558 1 1 17 DHA CB C 12.965 2.372 2.484 1.00 . A A . 16 DHA CB 1 1
13 2559 1 1 17 DHA H H 10.198 2.085 0.660 1.00 . A A . 16 DHA H 1 1
13 2560 1 1 17 DHA HB1 H 12.593 2.186 3.479 1.00 . A A . 16 DHA HB1 1 1
13 2561 1 1 17 DHA HB2 H 14.018 2.553 2.329 1.00 . A A . 16 DHA HB2 1 1
13 2562 1 1 17 DHA N N 10.677 2.153 1.512 1.00 . A A . 16 DHA N 1 1
13 2563 1 1 17 DHA O O 11.774 2.622 -0.799 1.00 . A A . 16 DHA O 1 1
13 2564 1 1 18 DHA C C 15.984 3.404 -1.280 1.00 . A A . 17 DHA C 1 1
13 2565 1 1 18 DHA CA C 14.561 3.129 -1.402 1.00 . A A . 17 DHA CA 1 1
13 2566 1 1 18 DHA CB C 13.962 3.135 -2.585 1.00 . A A . 17 DHA CB 1 1
13 2567 1 1 18 DHA H H 14.488 2.857 0.688 1.00 . A A . 17 DHA H 1 1
13 2568 1 1 18 DHA HB1 H 12.907 2.929 -2.660 1.00 . A A . 17 DHA HB1 1 1
13 2569 1 1 18 DHA HB2 H 14.533 3.345 -3.477 1.00 . A A . 17 DHA HB2 1 1
13 2570 1 1 18 DHA N N 13.914 2.861 -0.104 1.00 . A A . 17 DHA N 1 1
13 2571 1 1 18 DHA O O 16.470 3.383 -0.150 1.00 . A A . 17 DHA O 1 1
13 2572 1 1 19 NH2 HN1 H 17.660 3.849 -2.279 1.00 . A A . 18 NH2 HN1 1 1
13 2573 1 1 19 NH2 HN2 H 16.263 3.667 -3.244 1.00 . A A . 18 NH2 HN2 1 1
13 2574 1 1 19 NH2 N N 16.702 3.664 -2.368 1.00 . A A . 18 NH2 N 1 1
14 2575 1 1 1 QUA C10 C -3.847 -2.708 -2.291 1.00 . A A . 0 QUA C10 1 1
14 2576 1 1 1 QUA C11 C -0.728 -1.446 0.288 1.00 . A A . 0 QUA C11 1 1
14 2577 1 1 1 QUA C13 C -2.148 -3.596 -3.983 1.00 . A A . 0 QUA C13 1 1
14 2578 1 1 1 QUA C14 C -2.216 -5.108 -3.828 1.00 . A A . 0 QUA C14 1 1
14 2579 1 1 1 QUA C2 C -1.849 -1.879 -0.603 1.00 . A A . 0 QUA C2 1 1
14 2580 1 1 1 QUA C3 C -1.500 -2.495 -1.799 1.00 . A A . 0 QUA C3 1 1
14 2581 1 1 1 QUA C4 C -2.511 -2.918 -2.662 1.00 . A A . 0 QUA C4 1 1
14 2582 1 1 1 QUA C5 C -4.981 -3.121 -3.135 1.00 . A A . 0 QUA C5 1 1
14 2583 1 1 1 QUA C6 C -6.185 -3.221 -2.658 1.00 . A A . 0 QUA C6 1 1
14 2584 1 1 1 QUA C7 C -6.502 -2.921 -1.189 1.00 . A A . 0 QUA C7 1 1
14 2585 1 1 1 QUA C8 C -5.535 -1.838 -0.630 1.00 . A A . 0 QUA C8 1 1
14 2586 1 1 1 QUA C9 C -4.099 -2.086 -1.077 1.00 . A A . 0 QUA C9 1 1
14 2587 1 1 1 QUA H13 H -2.849 -3.301 -4.746 1.00 . A A . 0 QUA H13 1 1
14 2588 1 1 1 QUA H141 H -1.504 -5.426 -3.080 1.00 . A A . 0 QUA H141 1 1
14 2589 1 1 1 QUA H142 H -1.981 -5.578 -4.772 1.00 . A A . 0 QUA H142 1 1
14 2590 1 1 1 QUA H143 H -3.211 -5.395 -3.521 1.00 . A A . 0 QUA H143 1 1
14 2591 1 1 1 QUA H15 H -0.578 -3.745 -5.170 1.00 . A A . 0 QUA H15 1 1
14 2592 1 1 1 QUA H16 H -6.258 -0.600 -1.984 1.00 . A A . 0 QUA H16 1 1
14 2593 1 1 1 QUA HC3 H -0.463 -2.644 -2.055 1.00 . A A . 0 QUA HC3 1 1
14 2594 1 1 1 QUA HC5 H -4.812 -3.344 -4.177 1.00 . A A . 0 QUA HC5 1 1
14 2595 1 1 1 QUA HC6 H -6.986 -3.526 -3.316 1.00 . A A . 0 QUA HC6 1 1
14 2596 1 1 1 QUA HC71 H -7.515 -2.566 -1.101 1.00 . A A . 0 QUA HC71 1 1
14 2597 1 1 1 QUA HC8 H -5.583 -1.865 0.449 1.00 . A A . 0 QUA HC8 1 1
14 2598 1 1 1 QUA N1 N -3.134 -1.662 -0.217 1.00 . A A . 0 QUA N1 1 1
14 2599 1 1 1 QUA O12 O 0.458 -1.527 -0.032 1.00 . A A . 0 QUA O12 1 1
14 2600 1 1 1 QUA O15 O -0.829 -3.223 -4.405 1.00 . A A . 0 QUA O15 1 1
14 2601 1 1 1 QUA O16 O -5.974 -0.547 -1.068 1.00 . A A . 0 QUA O16 1 1
14 2602 1 1 2 ILE C C -5.713 -4.525 1.912 1.00 . A A . 1 ILE C 1 1
14 2603 1 1 2 ILE CA C -6.844 -4.160 0.957 1.00 . A A . 1 ILE CA 1 1
14 2604 1 1 2 ILE CB C -8.038 -5.109 1.197 1.00 . A A . 1 ILE CB 1 1
14 2605 1 1 2 ILE CD1 C -8.751 -7.556 1.047 1.00 . A A . 1 ILE CD1 1 1
14 2606 1 1 2 ILE CG1 C -7.732 -6.509 0.649 1.00 . A A . 1 ILE CG1 1 1
14 2607 1 1 2 ILE CG2 C -9.294 -4.540 0.554 1.00 . A A . 1 ILE CG2 1 1
14 2608 1 1 2 ILE H H -5.448 -4.519 -0.484 1.00 . A A . 1 ILE H 1 1
14 2609 1 1 2 ILE HA H -7.166 -3.149 1.163 1.00 . A A . 1 ILE HA 1 1
14 2610 1 1 2 ILE HB H -8.207 -5.174 2.262 1.00 . A A . 1 ILE HB 1 1
14 2611 1 1 2 ILE HD11 H -8.863 -7.560 2.121 1.00 . A A . 1 ILE HD11 1 1
14 2612 1 1 2 ILE HD12 H -8.414 -8.528 0.717 1.00 . A A . 1 ILE HD12 1 1
14 2613 1 1 2 ILE HD13 H -9.700 -7.330 0.586 1.00 . A A . 1 ILE HD13 1 1
14 2614 1 1 2 ILE HG12 H -7.707 -6.467 -0.430 1.00 . A A . 1 ILE HG12 1 1
14 2615 1 1 2 ILE HG13 H -6.767 -6.830 1.013 1.00 . A A . 1 ILE HG13 1 1
14 2616 1 1 2 ILE HG21 H -10.148 -5.135 0.840 1.00 . A A . 1 ILE HG21 1 1
14 2617 1 1 2 ILE HG22 H -9.188 -4.559 -0.521 1.00 . A A . 1 ILE HG22 1 1
14 2618 1 1 2 ILE HG23 H -9.439 -3.522 0.884 1.00 . A A . 1 ILE HG23 1 1
14 2619 1 1 2 ILE N N -6.381 -4.222 -0.462 1.00 . A A . 1 ILE N 1 1
14 2620 1 1 2 ILE O O -5.717 -4.132 3.079 1.00 . A A . 1 ILE O 1 1
14 2621 1 1 3 ALA C C -2.419 -6.015 1.244 1.00 . A A . 2 ALA C 1 1
14 2622 1 1 3 ALA CA C -3.581 -5.677 2.170 1.00 . A A . 2 ALA CA 1 1
14 2623 1 1 3 ALA CB C -3.910 -6.859 3.067 1.00 . A A . 2 ALA CB 1 1
14 2624 1 1 3 ALA H H -4.813 -5.569 0.473 1.00 . A A . 2 ALA H 1 1
14 2625 1 1 3 ALA HA H -3.303 -4.845 2.791 1.00 . A A . 2 ALA HA 1 1
14 2626 1 1 3 ALA HB1 H -4.196 -7.705 2.457 1.00 . A A . 2 ALA HB1 1 1
14 2627 1 1 3 ALA HB2 H -4.725 -6.597 3.723 1.00 . A A . 2 ALA HB2 1 1
14 2628 1 1 3 ALA HB3 H -3.043 -7.117 3.655 1.00 . A A . 2 ALA HB3 1 1
14 2629 1 1 3 ALA N N -4.745 -5.279 1.400 1.00 . A A . 2 ALA N 1 1
14 2630 1 1 3 ALA O O -2.546 -6.861 0.361 1.00 . A A . 2 ALA O 1 1
14 2631 1 1 4 DHA C C 0.820 -4.286 0.959 1.00 . A A . 3 DHA C 1 1
14 2632 1 1 4 DHA CA C -0.118 -5.308 0.584 1.00 . A A . 3 DHA CA 1 1
14 2633 1 1 4 DHA CB C 0.124 -6.101 -0.445 1.00 . A A . 3 DHA CB 1 1
14 2634 1 1 4 DHA H H -1.240 -4.815 2.285 1.00 . A A . 3 DHA H 1 1
14 2635 1 1 4 DHA HB1 H -0.571 -6.868 -0.707 1.00 . A A . 3 DHA HB1 1 1
14 2636 1 1 4 DHA HB2 H 1.032 -5.983 -1.015 1.00 . A A . 3 DHA HB2 1 1
14 2637 1 1 4 DHA N N -1.289 -5.345 1.462 1.00 . A A . 3 DHA N 1 1
14 2638 1 1 4 DHA O O 0.553 -3.604 1.948 1.00 . A A . 3 DHA O 1 1
14 2639 1 1 5 ALA C C 3.467 -2.369 -0.524 1.00 . A A . 4 ALA C 1 1
14 2640 1 1 5 ALA CA C 2.963 -3.238 0.624 1.00 . A A . 4 ALA CA 1 1
14 2641 1 1 5 ALA CB C 4.046 -4.136 1.172 1.00 . A A . 4 ALA CB 1 1
14 2642 1 1 5 ALA H H 1.911 -4.496 -0.691 1.00 . A A . 4 ALA H 1 1
14 2643 1 1 5 ALA HA H 2.612 -2.601 1.422 1.00 . A A . 4 ALA HA 1 1
14 2644 1 1 5 ALA HB1 H 4.607 -3.611 1.929 1.00 . A A . 4 ALA HB1 1 1
14 2645 1 1 5 ALA HB2 H 4.704 -4.438 0.372 1.00 . A A . 4 ALA HB2 1 1
14 2646 1 1 5 ALA HB3 H 3.578 -5.012 1.606 1.00 . A A . 4 ALA HB3 1 1
14 2647 1 1 5 ALA N N 1.870 -4.075 0.192 1.00 . A A . 4 ALA N 1 1
14 2648 1 1 5 ALA O O 3.983 -2.881 -1.516 1.00 . A A . 4 ALA O 1 1
14 2649 1 1 6 SER C C 2.564 -0.252 -2.559 1.00 . A A . 5 SER C 1 1
14 2650 1 1 6 SER CA C 3.550 -0.093 -1.510 1.00 . A A . 5 SER CA 1 1
14 2651 1 1 6 SER CB C 4.995 -0.216 -2.057 1.00 . A A . 5 SER CB 1 1
14 2652 1 1 6 SER H H 3.019 -0.705 0.498 1.00 . A A . 5 SER H 1 1
14 2653 1 1 6 SER HB2 H 5.118 -1.172 -2.546 1.00 . A A . 5 SER HB2 1 1
14 2654 1 1 6 SER HB3 H 5.179 0.576 -2.768 1.00 . A A . 5 SER HB3 1 1
14 2655 1 1 6 SER N N 3.304 -1.051 -0.374 1.00 . A A . 5 SER N 1 1
14 2656 1 1 7 . C C -0.515 0.594 -4.124 1.00 . A A . 6 BB9 C 1 1
14 2657 1 1 7 . CA C 0.761 0.014 -3.774 1.00 . A A . 6 BB9 CA 1 1
14 2658 1 1 7 . CB C 1.389 -1.011 -4.541 1.00 . A A . 6 BB9 CB 1 1
14 2659 1 1 7 . HB H 1.003 -1.455 -5.441 1.00 . A A . 6 BB9 HB 1 1
14 2660 1 1 7 . N N 1.456 0.396 -2.686 1.00 . A A . 6 BB9 N 1 1
14 2661 1 1 7 . O O -1.210 0.243 -5.079 1.00 . A A . 6 BB9 O 1 1
14 2662 1 1 7 . SG S 2.842 -1.411 -3.803 1.00 . A A . 6 BB9 SG 1 1
14 2663 1 1 8 THR C C -2.103 3.669 -2.977 1.00 . A A . 7 THR C 1 1
14 2664 1 1 8 THR CA C -2.176 2.185 -3.327 1.00 . A A . 7 THR CA 1 1
14 2665 1 1 8 THR CB C -3.117 1.431 -2.355 1.00 . A A . 7 THR CB 1 1
14 2666 1 1 8 THR CG2 C -3.151 2.061 -0.965 1.00 . A A . 7 THR CG2 1 1
14 2667 1 1 8 THR H H -0.180 1.948 -2.692 1.00 . A A . 7 THR H 1 1
14 2668 1 1 8 THR HA H -2.572 2.083 -4.329 1.00 . A A . 7 THR HA 1 1
14 2669 1 1 8 THR HB H -2.746 0.419 -2.258 1.00 . A A . 7 THR HB 1 1
14 2670 1 1 8 THR HG1 H -4.987 2.053 -2.450 1.00 . A A . 7 THR HG1 1 1
14 2671 1 1 8 THR HG21 H -3.722 2.978 -0.996 1.00 . A A . 7 THR HG21 1 1
14 2672 1 1 8 THR HG22 H -2.146 2.273 -0.641 1.00 . A A . 7 THR HG22 1 1
14 2673 1 1 8 THR HG23 H -3.614 1.374 -0.272 1.00 . A A . 7 THR HG23 1 1
14 2674 1 1 8 THR N N -0.850 1.592 -3.310 1.00 . A A . 7 THR N 1 1
14 2675 1 1 8 THR O O -1.056 4.164 -2.561 1.00 . A A . 7 THR O 1 1
14 2676 1 1 8 THR OG1 O -4.444 1.393 -2.889 1.00 . A A . 7 THR OG1 1 1
14 2677 1 1 9 DBU C C -4.198 6.324 -1.925 1.00 . A A . 8 DBU C 1 1
14 2678 1 1 9 DBU CA C -3.314 5.832 -2.999 1.00 . A A . 8 DBU CA 1 1
14 2679 1 1 9 DBU CB C -2.677 6.708 -3.753 1.00 . A A . 8 DBU CB 1 1
14 2680 1 1 9 DBU CG C -1.732 6.312 -4.898 1.00 . A A . 8 DBU CG 1 1
14 2681 1 1 9 DBU HG1 H -2.290 5.792 -5.664 1.00 . A A . 8 DBU HG1 1 1
14 2682 1 1 9 DBU HG2 H -0.955 5.661 -4.518 1.00 . A A . 8 DBU HG2 1 1
14 2683 1 1 9 DBU HG3 H -1.283 7.200 -5.320 1.00 . A A . 8 DBU HG3 1 1
14 2684 1 1 9 DBU N N -3.214 4.376 -3.147 1.00 . A A . 8 DBU N 1 1
14 2685 1 1 10 . C C -5.990 5.641 1.098 1.00 . A A . 9 DCY C 1 1
14 2686 1 1 10 . CA C -5.693 6.337 -0.212 1.00 . A A . 9 DCY CA 1 1
14 2687 1 1 10 . CB C -4.936 7.631 0.028 1.00 . A A . 9 DCY CB 1 1
14 2688 1 1 10 . HA H -6.622 6.590 -0.689 1.00 . A A . 9 DCY HA 1 1
14 2689 1 1 10 . HB2 H -5.605 8.400 0.401 1.00 . A A . 9 DCY HB2 1 1
14 2690 1 1 10 . HB3 H -4.106 7.477 0.693 1.00 . A A . 9 DCY HB3 1 1
14 2691 1 1 10 . N N -4.916 5.543 -1.167 1.00 . A A . 9 DCY N 1 1
14 2692 1 1 10 . O O -6.640 6.255 1.947 1.00 . A A . 9 DCY O 1 1
14 2693 1 1 10 . SG S -4.326 8.026 -1.607 1.00 . A A . 9 DCY SG 1 1
14 2694 1 1 11 . C C -4.691 3.465 3.371 1.00 . A A . 10 TS9 C 1 1
14 2695 1 1 11 . CA C -5.899 3.631 2.468 1.00 . A A . 10 TS9 CA 1 1
14 2696 1 1 11 . CB C -6.513 2.245 2.077 1.00 . A A . 10 TS9 CB 1 1
14 2697 1 1 11 . CD1 C -8.070 1.246 0.231 1.00 . A A . 10 TS9 CD1 1 1
14 2698 1 1 11 . CG1 C -7.263 2.440 0.715 1.00 . A A . 10 TS9 CG1 1 1
14 2699 1 1 11 . CG2 C -7.447 1.764 3.142 1.00 . A A . 10 TS9 CG2 1 1
14 2700 1 1 11 . H H -4.955 4.000 0.605 1.00 . A A . 10 TS9 H 1 1
14 2701 1 1 11 . HA H -6.640 4.198 3.010 1.00 . A A . 10 TS9 HA 1 1
14 2702 1 1 11 . HD11 H -8.251 1.344 -0.830 1.00 . A A . 10 TS9 HD11 1 1
14 2703 1 1 11 . HD12 H -9.015 1.216 0.753 1.00 . A A . 10 TS9 HD12 1 1
14 2704 1 1 11 . HD13 H -7.523 0.337 0.424 1.00 . A A . 10 TS9 HD13 1 1
14 2705 1 1 11 . HD2 H -8.498 3.829 0.052 1.00 . A A . 10 TS9 HD2 1 1
14 2706 1 1 11 . HG1 H -6.543 2.689 -0.051 1.00 . A A . 10 TS9 HG1 1 1
14 2707 1 1 11 . HG21 H -8.327 2.390 3.158 1.00 . A A . 10 TS9 HG21 1 1
14 2708 1 1 11 . HG22 H -6.953 1.813 4.101 1.00 . A A . 10 TS9 HG22 1 1
14 2709 1 1 11 . HG23 H -7.735 0.744 2.937 1.00 . A A . 10 TS9 HG23 1 1
14 2710 1 1 11 . HG3 H -5.754 0.445 2.218 1.00 . A A . 10 TS9 HG3 1 1
14 2711 1 1 11 . N N -5.539 4.403 1.281 1.00 . A A . 10 TS9 N 1 1
14 2712 1 1 11 . OD2 O -8.146 3.554 0.902 1.00 . A A . 10 TS9 OD2 1 1
14 2713 1 1 11 . OG3 O -5.471 1.304 1.894 1.00 . A A . 10 TS9 OG3 1 1
14 2714 1 1 12 . C C -1.440 2.188 4.057 1.00 . A A . 11 BB9 C 1 1
14 2715 1 1 12 . CA C -2.730 2.843 4.098 1.00 . A A . 11 BB9 CA 1 1
14 2716 1 1 12 . CB C -3.169 3.597 5.231 1.00 . A A . 11 BB9 CB 1 1
14 2717 1 1 12 . HB H -2.615 3.752 6.133 1.00 . A A . 11 BB9 HB 1 1
14 2718 1 1 12 . N N -3.620 2.801 3.085 1.00 . A A . 11 BB9 N 1 1
14 2719 1 1 12 . O O -0.612 2.230 4.967 1.00 . A A . 11 BB9 O 1 1
14 2720 1 1 12 . SG S -4.699 4.203 4.918 1.00 . A A . 11 BB9 SG 1 1
14 2721 1 1 13 THR C C 0.723 1.397 1.449 1.00 . A A . 12 THR C 1 1
14 2722 1 1 13 THR CA C 0.025 0.814 2.677 1.00 . A A . 12 THR CA 1 1
14 2723 1 1 13 THR CB C -0.196 -0.704 2.527 1.00 . A A . 12 THR CB 1 1
14 2724 1 1 13 THR CG2 C -0.769 -1.300 3.802 1.00 . A A . 12 THR CG2 1 1
14 2725 1 1 13 THR H H -1.944 1.487 2.248 1.00 . A A . 12 THR H 1 1
14 2726 1 1 13 THR HA H 0.658 0.965 3.538 1.00 . A A . 12 THR HA 1 1
14 2727 1 1 13 THR HB H 0.748 -1.186 2.309 1.00 . A A . 12 THR HB 1 1
14 2728 1 1 13 THR HG21 H -0.074 -1.147 4.615 1.00 . A A . 12 THR HG21 1 1
14 2729 1 1 13 THR HG22 H -0.932 -2.359 3.661 1.00 . A A . 12 THR HG22 1 1
14 2730 1 1 13 THR HG23 H -1.707 -0.819 4.035 1.00 . A A . 12 THR HG23 1 1
14 2731 1 1 13 THR N N -1.233 1.516 2.926 1.00 . A A . 12 THR N 1 1
14 2732 1 1 13 THR OG1 O -1.180 -0.983 1.452 1.00 . A A . 12 THR OG1 1 1
14 2733 1 1 14 . C C 3.479 1.333 -0.863 1.00 . A A . 13 BB9 C 1 1
14 2734 1 1 14 . CA C 2.207 1.680 -0.140 1.00 . A A . 13 BB9 CA 1 1
14 2735 1 1 14 . CB C 1.308 2.739 -0.479 1.00 . A A . 13 BB9 CB 1 1
14 2736 1 1 14 . HB H 1.424 3.424 -1.305 1.00 . A A . 13 BB9 HB 1 1
14 2737 1 1 14 . N N 1.835 0.962 0.945 1.00 . A A . 13 BB9 N 1 1
14 2738 1 1 14 . SG S 0.037 2.739 0.624 1.00 . A A . 13 BB9 SG 1 1
14 2739 1 1 15 . C C 6.759 1.423 0.985 1.00 . A A . 14 DSN C 1 1
14 2740 1 1 15 . CA C 5.883 1.272 -0.256 1.00 . A A . 14 DSN CA 1 1
14 2741 1 1 15 . CB C 6.001 -0.100 -0.923 1.00 . A A . 14 DSN CB 1 1
14 2742 1 1 15 . H H 4.425 2.398 0.568 1.00 . A A . 14 DSN H 1 1
14 2743 1 1 15 . HA H 6.143 2.037 -0.972 1.00 . A A . 14 DSN HA 1 1
14 2744 1 1 15 . HB2 H 5.803 -0.874 -0.195 1.00 . A A . 14 DSN HB2 1 1
14 2745 1 1 15 . HB3 H 6.996 -0.222 -1.322 1.00 . A A . 14 DSN HB3 1 1
14 2746 1 1 15 . N N 4.498 1.499 0.186 1.00 . A A . 14 DSN N 1 1
14 2747 1 1 16 . C C 9.961 1.856 2.493 1.00 . A A . 15 BB9 C 1 1
14 2748 1 1 16 . CA C 8.548 1.679 2.222 1.00 . A A . 15 BB9 CA 1 1
14 2749 1 1 16 . CB C 7.569 1.601 3.262 1.00 . A A . 15 BB9 CB 1 1
14 2750 1 1 16 . HB H 7.768 1.663 4.321 1.00 . A A . 15 BB9 HB 1 1
14 2751 1 1 16 . N N 8.042 1.573 0.973 1.00 . A A . 15 BB9 N 1 1
14 2752 1 1 16 . O O 10.443 1.955 3.621 1.00 . A A . 15 BB9 O 1 1
14 2753 1 1 16 . SG S 6.054 1.395 2.554 1.00 . A A . 15 BB9 SG 1 1
14 2754 1 1 17 DHA C C 12.649 2.038 -0.078 1.00 . A A . 16 DHA C 1 1
14 2755 1 1 17 DHA CA C 12.152 2.080 1.289 1.00 . A A . 16 DHA CA 1 1
14 2756 1 1 17 DHA CB C 12.975 2.265 2.312 1.00 . A A . 16 DHA CB 1 1
14 2757 1 1 17 DHA H H 10.202 1.795 0.532 1.00 . A A . 16 DHA H 1 1
14 2758 1 1 17 DHA HB1 H 12.592 2.293 3.319 1.00 . A A . 16 DHA HB1 1 1
14 2759 1 1 17 DHA HB2 H 14.033 2.388 2.137 1.00 . A A . 16 DHA HB2 1 1
14 2760 1 1 17 DHA N N 10.690 1.898 1.376 1.00 . A A . 16 DHA N 1 1
14 2761 1 1 17 DHA O O 11.818 1.862 -0.968 1.00 . A A . 16 DHA O 1 1
14 2762 1 1 18 DHA C C 16.071 2.294 -1.524 1.00 . A A . 17 DHA C 1 1
14 2763 1 1 18 DHA CA C 14.625 2.176 -1.620 1.00 . A A . 17 DHA CA 1 1
14 2764 1 1 18 DHA CB C 14.024 2.069 -2.796 1.00 . A A . 17 DHA CB 1 1
14 2765 1 1 18 DHA H H 14.528 2.310 0.482 1.00 . A A . 17 DHA H 1 1
14 2766 1 1 18 DHA HB1 H 12.952 1.981 -2.853 1.00 . A A . 17 DHA HB1 1 1
14 2767 1 1 18 DHA HB2 H 14.611 2.072 -3.703 1.00 . A A . 17 DHA HB2 1 1
14 2768 1 1 18 DHA N N 13.958 2.186 -0.305 1.00 . A A . 17 DHA N 1 1
14 2769 1 1 18 DHA O O 16.559 2.387 -0.398 1.00 . A A . 17 DHA O 1 1
14 2770 1 1 19 NH2 HN1 H 17.779 2.384 -2.561 1.00 . A A . 18 NH2 HN1 1 1
14 2771 1 1 19 NH2 HN2 H 16.364 2.227 -3.503 1.00 . A A . 18 NH2 HN2 1 1
14 2772 1 1 19 NH2 N N 16.806 2.302 -2.632 1.00 . A A . 18 NH2 N 1 1
15 2773 1 1 1 QUA C10 C -3.997 -2.673 -2.241 1.00 . A A . 0 QUA C10 1 1
15 2774 1 1 1 QUA C11 C -0.790 -1.444 0.242 1.00 . A A . 0 QUA C11 1 1
15 2775 1 1 1 QUA C13 C -2.362 -3.493 -4.025 1.00 . A A . 0 QUA C13 1 1
15 2776 1 1 1 QUA C14 C -2.422 -5.010 -3.910 1.00 . A A . 0 QUA C14 1 1
15 2777 1 1 1 QUA C2 C -1.939 -1.868 -0.617 1.00 . A A . 0 QUA C2 1 1
15 2778 1 1 1 QUA C3 C -1.633 -2.445 -1.842 1.00 . A A . 0 QUA C3 1 1
15 2779 1 1 1 QUA C4 C -2.675 -2.856 -2.674 1.00 . A A . 0 QUA C4 1 1
15 2780 1 1 1 QUA C5 C -5.162 -3.074 -3.051 1.00 . A A . 0 QUA C5 1 1
15 2781 1 1 1 QUA C6 C -6.346 -3.197 -2.531 1.00 . A A . 0 QUA C6 1 1
15 2782 1 1 1 QUA C7 C -6.607 -2.939 -1.043 1.00 . A A . 0 QUA C7 1 1
15 2783 1 1 1 QUA C8 C -5.622 -1.872 -0.485 1.00 . A A . 0 QUA C8 1 1
15 2784 1 1 1 QUA C9 C -4.205 -2.091 -1.002 1.00 . A A . 0 QUA C9 1 1
15 2785 1 1 1 QUA H13 H -3.093 -3.179 -4.752 1.00 . A A . 0 QUA H13 1 1
15 2786 1 1 1 QUA H141 H -2.223 -5.452 -4.874 1.00 . A A . 0 QUA H141 1 1
15 2787 1 1 1 QUA H142 H -3.404 -5.307 -3.573 1.00 . A A . 0 QUA H142 1 1
15 2788 1 1 1 QUA H143 H -1.682 -5.347 -3.200 1.00 . A A . 0 QUA H143 1 1
15 2789 1 1 1 QUA H15 H -0.394 -3.644 -4.061 1.00 . A A . 0 QUA H15 1 1
15 2790 1 1 1 QUA H16 H -5.373 0.066 -0.746 1.00 . A A . 0 QUA H16 1 1
15 2791 1 1 1 QUA HC3 H -0.604 -2.572 -2.146 1.00 . A A . 0 QUA HC3 1 1
15 2792 1 1 1 QUA HC5 H -5.032 -3.267 -4.105 1.00 . A A . 0 QUA HC5 1 1
15 2793 1 1 1 QUA HC6 H -7.169 -3.491 -3.164 1.00 . A A . 0 QUA HC6 1 1
15 2794 1 1 1 QUA HC71 H -7.617 -2.587 -0.908 1.00 . A A . 0 QUA HC71 1 1
15 2795 1 1 1 QUA HC8 H -5.624 -1.943 0.593 1.00 . A A . 0 QUA HC8 1 1
15 2796 1 1 1 QUA N1 N -3.209 -1.680 -0.170 1.00 . A A . 0 QUA N1 1 1
15 2797 1 1 1 QUA O12 O 0.386 -1.530 -0.114 1.00 . A A . 0 QUA O12 1 1
15 2798 1 1 1 QUA O15 O -1.063 -3.104 -4.489 1.00 . A A . 0 QUA O15 1 1
15 2799 1 1 1 QUA O16 O -6.086 -0.568 -0.852 1.00 . A A . 0 QUA O16 1 1
15 2800 1 1 2 ILE C C -5.751 -4.649 1.991 1.00 . A A . 1 ILE C 1 1
15 2801 1 1 2 ILE CA C -6.900 -4.250 1.070 1.00 . A A . 1 ILE CA 1 1
15 2802 1 1 2 ILE CB C -8.091 -5.204 1.301 1.00 . A A . 1 ILE CB 1 1
15 2803 1 1 2 ILE CD1 C -8.846 -7.625 1.001 1.00 . A A . 1 ILE CD1 1 1
15 2804 1 1 2 ILE CG1 C -7.828 -6.562 0.639 1.00 . A A . 1 ILE CG1 1 1
15 2805 1 1 2 ILE CG2 C -9.373 -4.581 0.765 1.00 . A A . 1 ILE CG2 1 1
15 2806 1 1 2 ILE H H -5.530 -4.552 -0.409 1.00 . A A . 1 ILE H 1 1
15 2807 1 1 2 ILE HA H -7.215 -3.245 1.318 1.00 . A A . 1 ILE HA 1 1
15 2808 1 1 2 ILE HB H -8.207 -5.346 2.365 1.00 . A A . 1 ILE HB 1 1
15 2809 1 1 2 ILE HD11 H -8.893 -7.725 2.075 1.00 . A A . 1 ILE HD11 1 1
15 2810 1 1 2 ILE HD12 H -8.553 -8.568 0.564 1.00 . A A . 1 ILE HD12 1 1
15 2811 1 1 2 ILE HD13 H -9.817 -7.339 0.624 1.00 . A A . 1 ILE HD13 1 1
15 2812 1 1 2 ILE HG12 H -7.846 -6.442 -0.434 1.00 . A A . 1 ILE HG12 1 1
15 2813 1 1 2 ILE HG13 H -6.855 -6.921 0.939 1.00 . A A . 1 ILE HG13 1 1
15 2814 1 1 2 ILE HG21 H -9.308 -4.494 -0.311 1.00 . A A . 1 ILE HG21 1 1
15 2815 1 1 2 ILE HG22 H -9.506 -3.601 1.197 1.00 . A A . 1 ILE HG22 1 1
15 2816 1 1 2 ILE HG23 H -10.214 -5.206 1.025 1.00 . A A . 1 ILE HG23 1 1
15 2817 1 1 2 ILE N N -6.465 -4.261 -0.358 1.00 . A A . 1 ILE N 1 1
15 2818 1 1 2 ILE O O -5.779 -4.384 3.192 1.00 . A A . 1 ILE O 1 1
15 2819 1 1 3 ALA C C -2.411 -5.977 1.174 1.00 . A A . 2 ALA C 1 1
15 2820 1 1 3 ALA CA C -3.552 -5.692 2.138 1.00 . A A . 2 ALA CA 1 1
15 2821 1 1 3 ALA CB C -3.836 -6.911 3.003 1.00 . A A . 2 ALA CB 1 1
15 2822 1 1 3 ALA H H -4.793 -5.485 0.456 1.00 . A A . 2 ALA H 1 1
15 2823 1 1 3 ALA HA H -3.272 -4.876 2.780 1.00 . A A . 2 ALA HA 1 1
15 2824 1 1 3 ALA HB1 H -2.945 -7.178 3.550 1.00 . A A . 2 ALA HB1 1 1
15 2825 1 1 3 ALA HB2 H -4.131 -7.737 2.372 1.00 . A A . 2 ALA HB2 1 1
15 2826 1 1 3 ALA HB3 H -4.631 -6.684 3.696 1.00 . A A . 2 ALA HB3 1 1
15 2827 1 1 3 ALA N N -4.741 -5.288 1.408 1.00 . A A . 2 ALA N 1 1
15 2828 1 1 3 ALA O O -2.563 -6.761 0.238 1.00 . A A . 2 ALA O 1 1
15 2829 1 1 4 DHA C C 0.838 -4.257 0.916 1.00 . A A . 3 DHA C 1 1
15 2830 1 1 4 DHA CA C -0.112 -5.263 0.519 1.00 . A A . 3 DHA CA 1 1
15 2831 1 1 4 DHA CB C 0.112 -6.023 -0.539 1.00 . A A . 3 DHA CB 1 1
15 2832 1 1 4 DHA H H -1.210 -4.839 2.257 1.00 . A A . 3 DHA H 1 1
15 2833 1 1 4 DHA HB1 H -0.590 -6.779 -0.817 1.00 . A A . 3 DHA HB1 1 1
15 2834 1 1 4 DHA HB2 H 1.013 -5.888 -1.118 1.00 . A A . 3 DHA HB2 1 1
15 2835 1 1 4 DHA N N -1.272 -5.329 1.411 1.00 . A A . 3 DHA N 1 1
15 2836 1 1 4 DHA O O 0.590 -3.609 1.932 1.00 . A A . 3 DHA O 1 1
15 2837 1 1 5 ALA C C 3.530 -2.353 -0.532 1.00 . A A . 4 ALA C 1 1
15 2838 1 1 5 ALA CA C 3.001 -3.239 0.590 1.00 . A A . 4 ALA CA 1 1
15 2839 1 1 5 ALA CB C 4.059 -4.193 1.099 1.00 . A A . 4 ALA CB 1 1
15 2840 1 1 5 ALA H H 1.876 -4.374 -0.776 1.00 . A A . 4 ALA H 1 1
15 2841 1 1 5 ALA HA H 2.680 -2.617 1.411 1.00 . A A . 4 ALA HA 1 1
15 2842 1 1 5 ALA HB1 H 4.697 -3.687 1.804 1.00 . A A . 4 ALA HB1 1 1
15 2843 1 1 5 ALA HB2 H 4.647 -4.553 0.268 1.00 . A A . 4 ALA HB2 1 1
15 2844 1 1 5 ALA HB3 H 3.568 -5.030 1.583 1.00 . A A . 4 ALA HB3 1 1
15 2845 1 1 5 ALA N N 1.874 -4.019 0.136 1.00 . A A . 4 ALA N 1 1
15 2846 1 1 5 ALA O O 4.049 -2.850 -1.531 1.00 . A A . 4 ALA O 1 1
15 2847 1 1 6 SER C C 2.689 -0.211 -2.540 1.00 . A A . 5 SER C 1 1
15 2848 1 1 6 SER CA C 3.656 -0.063 -1.472 1.00 . A A . 5 SER CA 1 1
15 2849 1 1 6 SER CB C 5.112 -0.180 -1.988 1.00 . A A . 5 SER CB 1 1
15 2850 1 1 6 SER H H 3.100 -0.703 0.520 1.00 . A A . 5 SER H 1 1
15 2851 1 1 6 SER HB2 H 5.248 -1.130 -2.483 1.00 . A A . 5 SER HB2 1 1
15 2852 1 1 6 SER HB3 H 5.311 0.619 -2.688 1.00 . A A . 5 SER HB3 1 1
15 2853 1 1 6 SER N N 3.387 -1.036 -0.356 1.00 . A A . 5 SER N 1 1
15 2854 1 1 7 . C C -0.401 0.602 -4.092 1.00 . A A . 6 BB9 C 1 1
15 2855 1 1 7 . CA C 0.889 0.047 -3.757 1.00 . A A . 6 BB9 CA 1 1
15 2856 1 1 7 . CB C 1.555 -0.926 -4.561 1.00 . A A . 6 BB9 CB 1 1
15 2857 1 1 7 . HB H 1.190 -1.344 -5.481 1.00 . A A . 6 BB9 HB 1 1
15 2858 1 1 7 . N N 1.563 0.405 -2.651 1.00 . A A . 6 BB9 N 1 1
15 2859 1 1 7 . O O -1.077 0.280 -5.069 1.00 . A A . 6 BB9 O 1 1
15 2860 1 1 7 . SG S 3.014 -1.312 -3.825 1.00 . A A . 6 BB9 SG 1 1
15 2861 1 1 8 THR C C -2.061 3.591 -2.868 1.00 . A A . 7 THR C 1 1
15 2862 1 1 8 THR CA C -2.109 2.109 -3.233 1.00 . A A . 7 THR CA 1 1
15 2863 1 1 8 THR CB C -3.035 1.327 -2.268 1.00 . A A . 7 THR CB 1 1
15 2864 1 1 8 THR CG2 C -3.157 1.987 -0.896 1.00 . A A . 7 THR CG2 1 1
15 2865 1 1 8 THR H H -0.123 1.870 -2.572 1.00 . A A . 7 THR H 1 1
15 2866 1 1 8 THR HA H -2.506 2.013 -4.234 1.00 . A A . 7 THR HA 1 1
15 2867 1 1 8 THR HB H -2.607 0.342 -2.131 1.00 . A A . 7 THR HB 1 1
15 2868 1 1 8 THR HG1 H -4.284 0.657 -3.639 1.00 . A A . 7 THR HG1 1 1
15 2869 1 1 8 THR HG21 H -3.760 2.880 -0.976 1.00 . A A . 7 THR HG21 1 1
15 2870 1 1 8 THR HG22 H -2.176 2.246 -0.532 1.00 . A A . 7 THR HG22 1 1
15 2871 1 1 8 THR HG23 H -3.625 1.299 -0.207 1.00 . A A . 7 THR HG23 1 1
15 2872 1 1 8 THR N N -0.773 1.541 -3.226 1.00 . A A . 7 THR N 1 1
15 2873 1 1 8 THR O O -1.061 4.074 -2.337 1.00 . A A . 7 THR O 1 1
15 2874 1 1 8 THR OG1 O -4.339 1.192 -2.844 1.00 . A A . 7 THR OG1 1 1
15 2875 1 1 9 DBU C C -4.170 6.253 -1.975 1.00 . A A . 8 DBU C 1 1
15 2876 1 1 9 DBU CA C -3.246 5.759 -3.012 1.00 . A A . 8 DBU CA 1 1
15 2877 1 1 9 DBU CB C -2.581 6.631 -3.744 1.00 . A A . 8 DBU CB 1 1
15 2878 1 1 9 DBU CG C -1.594 6.227 -4.851 1.00 . A A . 8 DBU CG 1 1
15 2879 1 1 9 DBU HG1 H -1.104 7.109 -5.237 1.00 . A A . 8 DBU HG1 1 1
15 2880 1 1 9 DBU HG2 H -2.130 5.734 -5.648 1.00 . A A . 8 DBU HG2 1 1
15 2881 1 1 9 DBU HG3 H -0.854 5.552 -4.443 1.00 . A A . 8 DBU HG3 1 1
15 2882 1 1 9 DBU N N -3.140 4.305 -3.153 1.00 . A A . 8 DBU N 1 1
15 2883 1 1 10 . C C -6.043 5.589 1.002 1.00 . A A . 9 DCY C 1 1
15 2884 1 1 10 . CA C -5.720 6.267 -0.312 1.00 . A A . 9 DCY CA 1 1
15 2885 1 1 10 . CB C -4.995 7.579 -0.071 1.00 . A A . 9 DCY CB 1 1
15 2886 1 1 10 . HA H -6.637 6.494 -0.821 1.00 . A A . 9 DCY HA 1 1
15 2887 1 1 10 . HB2 H -5.690 8.342 0.264 1.00 . A A . 9 DCY HB2 1 1
15 2888 1 1 10 . HB3 H -4.188 7.453 0.628 1.00 . A A . 9 DCY HB3 1 1
15 2889 1 1 10 . N N -4.900 5.471 -1.229 1.00 . A A . 9 DCY N 1 1
15 2890 1 1 10 . O O -6.741 6.201 1.811 1.00 . A A . 9 DCY O 1 1
15 2891 1 1 10 . SG S -4.332 7.958 -1.688 1.00 . A A . 9 DCY SG 1 1
15 2892 1 1 11 . C C -4.693 3.470 3.328 1.00 . A A . 10 TS9 C 1 1
15 2893 1 1 11 . CA C -5.911 3.628 2.439 1.00 . A A . 10 TS9 CA 1 1
15 2894 1 1 11 . CB C -6.543 2.239 2.092 1.00 . A A . 10 TS9 CB 1 1
15 2895 1 1 11 . CD1 C -8.187 1.221 0.333 1.00 . A A . 10 TS9 CD1 1 1
15 2896 1 1 11 . CG1 C -7.328 2.406 0.746 1.00 . A A . 10 TS9 CG1 1 1
15 2897 1 1 11 . CG2 C -7.451 1.786 3.191 1.00 . A A . 10 TS9 CG2 1 1
15 2898 1 1 11 . H H -4.959 3.960 0.573 1.00 . A A . 10 TS9 H 1 1
15 2899 1 1 11 . HA H -6.639 4.215 2.978 1.00 . A A . 10 TS9 HA 1 1
15 2900 1 1 11 . HD11 H -9.127 1.259 0.860 1.00 . A A . 10 TS9 HD11 1 1
15 2901 1 1 11 . HD12 H -7.674 0.303 0.576 1.00 . A A . 10 TS9 HD12 1 1
15 2902 1 1 11 . HD13 H -8.368 1.264 -0.731 1.00 . A A . 10 TS9 HD13 1 1
15 2903 1 1 11 . HD2 H -9.057 3.346 0.603 1.00 . A A . 10 TS9 HD2 1 1
15 2904 1 1 11 . HG1 H -6.624 2.604 -0.049 1.00 . A A . 10 TS9 HG1 1 1
15 2905 1 1 11 . HG21 H -6.935 1.860 4.137 1.00 . A A . 10 TS9 HG21 1 1
15 2906 1 1 11 . HG22 H -7.742 0.760 3.019 1.00 . A A . 10 TS9 HG22 1 1
15 2907 1 1 11 . HG23 H -8.331 2.411 3.212 1.00 . A A . 10 TS9 HG23 1 1
15 2908 1 1 11 . HG3 H -5.568 0.928 1.014 1.00 . A A . 10 TS9 HG3 1 1
15 2909 1 1 11 . N N -5.560 4.370 1.229 1.00 . A A . 10 TS9 N 1 1
15 2910 1 1 11 . OD2 O -8.173 3.552 0.915 1.00 . A A . 10 TS9 OD2 1 1
15 2911 1 1 11 . OG3 O -5.511 1.288 1.903 1.00 . A A . 10 TS9 OG3 1 1
15 2912 1 1 12 . C C -1.434 2.200 3.996 1.00 . A A . 11 BB9 C 1 1
15 2913 1 1 12 . CA C -2.724 2.855 4.040 1.00 . A A . 11 BB9 CA 1 1
15 2914 1 1 12 . CB C -3.150 3.621 5.169 1.00 . A A . 11 BB9 CB 1 1
15 2915 1 1 12 . HB H -2.585 3.784 6.062 1.00 . A A . 11 BB9 HB 1 1
15 2916 1 1 12 . N N -3.626 2.802 3.037 1.00 . A A . 11 BB9 N 1 1
15 2917 1 1 12 . O O -0.598 2.258 4.897 1.00 . A A . 11 BB9 O 1 1
15 2918 1 1 12 . SG S -4.682 4.225 4.868 1.00 . A A . 11 BB9 SG 1 1
15 2919 1 1 13 THR C C 0.752 1.395 1.430 1.00 . A A . 12 THR C 1 1
15 2920 1 1 13 THR CA C 0.026 0.802 2.637 1.00 . A A . 12 THR CA 1 1
15 2921 1 1 13 THR CB C -0.199 -0.713 2.468 1.00 . A A . 12 THR CB 1 1
15 2922 1 1 13 THR CG2 C -0.746 -1.328 3.745 1.00 . A A . 12 THR CG2 1 1
15 2923 1 1 13 THR H H -1.949 1.466 2.200 1.00 . A A . 12 THR H 1 1
15 2924 1 1 13 THR HA H 0.644 0.938 3.511 1.00 . A A . 12 THR HA 1 1
15 2925 1 1 13 THR HB H 0.739 -1.193 2.221 1.00 . A A . 12 THR HB 1 1
15 2926 1 1 13 THR HG21 H -0.964 -2.372 3.576 1.00 . A A . 12 THR HG21 1 1
15 2927 1 1 13 THR HG22 H -1.650 -0.813 4.034 1.00 . A A . 12 THR HG22 1 1
15 2928 1 1 13 THR HG23 H -0.012 -1.237 4.532 1.00 . A A . 12 THR HG23 1 1
15 2929 1 1 13 THR N N -1.234 1.507 2.875 1.00 . A A . 12 THR N 1 1
15 2930 1 1 13 THR OG1 O -1.208 -0.978 1.415 1.00 . A A . 12 THR OG1 1 1
15 2931 1 1 14 . C C 3.567 1.356 -0.811 1.00 . A A . 13 BB9 C 1 1
15 2932 1 1 14 . CA C 2.277 1.696 -0.117 1.00 . A A . 13 BB9 CA 1 1
15 2933 1 1 14 . CB C 1.383 2.754 -0.472 1.00 . A A . 13 BB9 CB 1 1
15 2934 1 1 14 . HB H 1.519 3.446 -1.289 1.00 . A A . 13 BB9 HB 1 1
15 2935 1 1 14 . N N 1.878 0.967 0.952 1.00 . A A . 13 BB9 N 1 1
15 2936 1 1 14 . SG S 0.085 2.742 0.599 1.00 . A A . 13 BB9 SG 1 1
15 2937 1 1 15 . C C 6.808 1.448 1.103 1.00 . A A . 14 DSN C 1 1
15 2938 1 1 15 . CA C 5.955 1.296 -0.155 1.00 . A A . 14 DSN CA 1 1
15 2939 1 1 15 . CB C 6.089 -0.072 -0.827 1.00 . A A . 14 DSN CB 1 1
15 2940 1 1 15 . H H 4.477 2.409 0.651 1.00 . A A . 14 DSN H 1 1
15 2941 1 1 15 . HA H 6.224 2.065 -0.864 1.00 . A A . 14 DSN HA 1 1
15 2942 1 1 15 . HB2 H 5.871 -0.851 -0.111 1.00 . A A . 14 DSN HB2 1 1
15 2943 1 1 15 . HB3 H 7.095 -0.193 -1.201 1.00 . A A . 14 DSN HB3 1 1
15 2944 1 1 15 . N N 4.562 1.513 0.261 1.00 . A A . 14 DSN N 1 1
15 2945 1 1 16 . C C 9.986 1.449 2.728 1.00 . A A . 15 BB9 C 1 1
15 2946 1 1 16 . CA C 8.577 1.520 2.396 1.00 . A A . 15 BB9 CA 1 1
15 2947 1 1 16 . CB C 7.571 1.794 3.376 1.00 . A A . 15 BB9 CB 1 1
15 2948 1 1 16 . HB H 7.747 1.971 4.427 1.00 . A A . 15 BB9 HB 1 1
15 2949 1 1 16 . N N 8.096 1.335 1.146 1.00 . A A . 15 BB9 N 1 1
15 2950 1 1 16 . O O 10.440 1.610 3.861 1.00 . A A . 15 BB9 O 1 1
15 2951 1 1 16 . SG S 6.068 1.795 2.616 1.00 . A A . 15 BB9 SG 1 1
15 2952 1 1 17 DHA C C 12.766 0.847 0.318 1.00 . A A . 16 DHA C 1 1
15 2953 1 1 17 DHA CA C 12.221 1.047 1.653 1.00 . A A . 16 DHA CA 1 1
15 2954 1 1 17 DHA CB C 13.013 1.085 2.715 1.00 . A A . 16 DHA CB 1 1
15 2955 1 1 17 DHA H H 10.286 1.099 0.805 1.00 . A A . 16 DHA H 1 1
15 2956 1 1 17 DHA HB1 H 12.597 1.234 3.699 1.00 . A A . 16 DHA HB1 1 1
15 2957 1 1 17 DHA HB2 H 14.079 0.968 2.596 1.00 . A A . 16 DHA HB2 1 1
15 2958 1 1 17 DHA N N 10.751 1.193 1.662 1.00 . A A . 16 DHA N 1 1
15 2959 1 1 17 DHA O O 11.963 0.824 -0.613 1.00 . A A . 16 DHA O 1 1
15 2960 1 1 18 DHA C C 16.242 0.371 -0.938 1.00 . A A . 17 DHA C 1 1
15 2961 1 1 18 DHA CA C 14.801 0.480 -1.108 1.00 . A A . 17 DHA CA 1 1
15 2962 1 1 18 DHA CB C 14.245 0.381 -2.307 1.00 . A A . 17 DHA CB 1 1
15 2963 1 1 18 DHA H H 14.629 0.752 0.976 1.00 . A A . 17 DHA H 1 1
15 2964 1 1 18 DHA HB1 H 13.177 0.463 -2.419 1.00 . A A . 17 DHA HB1 1 1
15 2965 1 1 18 DHA HB2 H 14.865 0.217 -3.176 1.00 . A A . 17 DHA HB2 1 1
15 2966 1 1 18 DHA N N 14.086 0.702 0.163 1.00 . A A . 17 DHA N 1 1
15 2967 1 1 18 DHA O O 16.688 0.473 0.205 1.00 . A A . 17 DHA O 1 1
15 2968 1 1 19 NH2 HN1 H 17.988 0.098 -1.878 1.00 . A A . 18 NH2 HN1 1 1
15 2969 1 1 19 NH2 HN2 H 16.610 0.096 -2.887 1.00 . A A . 18 NH2 HN2 1 1
15 2970 1 1 19 NH2 N N 17.018 0.170 -1.999 1.00 . A A . 18 NH2 N 1 1
16 2971 1 1 1 QUA C10 C -3.915 -2.748 -2.274 1.00 . A A . 0 QUA C10 1 1
16 2972 1 1 1 QUA C11 C -0.774 -1.458 0.266 1.00 . A A . 0 QUA C11 1 1
16 2973 1 1 1 QUA C13 C -2.229 -3.570 -4.013 1.00 . A A . 0 QUA C13 1 1
16 2974 1 1 1 QUA C14 C -2.270 -5.086 -3.883 1.00 . A A . 0 QUA C14 1 1
16 2975 1 1 1 QUA C2 C -1.901 -1.904 -0.612 1.00 . A A . 0 QUA C2 1 1
16 2976 1 1 1 QUA C3 C -1.564 -2.491 -1.823 1.00 . A A . 0 QUA C3 1 1
16 2977 1 1 1 QUA C4 C -2.581 -2.922 -2.674 1.00 . A A . 0 QUA C4 1 1
16 2978 1 1 1 QUA C5 C -5.054 -3.173 -3.104 1.00 . A A . 0 QUA C5 1 1
16 2979 1 1 1 QUA C6 C -6.249 -3.302 -2.610 1.00 . A A . 0 QUA C6 1 1
16 2980 1 1 1 QUA C7 C -6.551 -3.024 -1.133 1.00 . A A . 0 QUA C7 1 1
16 2981 1 1 1 QUA C8 C -5.590 -1.943 -0.565 1.00 . A A . 0 QUA C8 1 1
16 2982 1 1 1 QUA C9 C -4.158 -2.153 -1.046 1.00 . A A . 0 QUA C9 1 1
16 2983 1 1 1 QUA H13 H -2.950 -3.275 -4.759 1.00 . A A . 0 QUA H13 1 1
16 2984 1 1 1 QUA H141 H -3.262 -5.397 -3.595 1.00 . A A . 0 QUA H141 1 1
16 2985 1 1 1 QUA H142 H -1.562 -5.401 -3.131 1.00 . A A . 0 QUA H142 1 1
16 2986 1 1 1 QUA H143 H -2.011 -5.535 -4.831 1.00 . A A . 0 QUA H143 1 1
16 2987 1 1 1 QUA H15 H -0.979 -2.839 -5.355 1.00 . A A . 0 QUA H15 1 1
16 2988 1 1 1 QUA H16 H -5.502 0.027 -0.566 1.00 . A A . 0 QUA H16 1 1
16 2989 1 1 1 QUA HC3 H -0.529 -2.612 -2.103 1.00 . A A . 0 QUA HC3 1 1
16 2990 1 1 1 QUA HC5 H -4.898 -3.383 -4.151 1.00 . A A . 0 QUA HC5 1 1
16 2991 1 1 1 QUA HC6 H -7.053 -3.616 -3.259 1.00 . A A . 0 QUA HC6 1 1
16 2992 1 1 1 QUA HC71 H -7.567 -2.677 -1.029 1.00 . A A . 0 QUA HC71 1 1
16 2993 1 1 1 QUA HC8 H -5.616 -1.999 0.512 1.00 . A A . 0 QUA HC8 1 1
16 2994 1 1 1 QUA N1 N -3.185 -1.722 -0.196 1.00 . A A . 0 QUA N1 1 1
16 2995 1 1 1 QUA O12 O 0.408 -1.525 -0.072 1.00 . A A . 0 QUA O12 1 1
16 2996 1 1 1 QUA O15 O -0.926 -3.168 -4.454 1.00 . A A . 0 QUA O15 1 1
16 2997 1 1 1 QUA O16 O -6.058 -0.649 -0.959 1.00 . A A . 0 QUA O16 1 1
16 2998 1 1 2 ILE C C -5.733 -4.630 1.951 1.00 . A A . 1 ILE C 1 1
16 2999 1 1 2 ILE CA C -6.877 -4.296 0.999 1.00 . A A . 1 ILE CA 1 1
16 3000 1 1 2 ILE CB C -8.039 -5.282 1.240 1.00 . A A . 1 ILE CB 1 1
16 3001 1 1 2 ILE CD1 C -8.662 -7.750 1.046 1.00 . A A . 1 ILE CD1 1 1
16 3002 1 1 2 ILE CG1 C -7.732 -6.641 0.601 1.00 . A A . 1 ILE CG1 1 1
16 3003 1 1 2 ILE CG2 C -9.336 -4.707 0.687 1.00 . A A . 1 ILE CG2 1 1
16 3004 1 1 2 ILE H H -5.481 -4.623 -0.451 1.00 . A A . 1 ILE H 1 1
16 3005 1 1 2 ILE HA H -7.228 -3.296 1.212 1.00 . A A . 1 ILE HA 1 1
16 3006 1 1 2 ILE HB H -8.158 -5.411 2.305 1.00 . A A . 1 ILE HB 1 1
16 3007 1 1 2 ILE HD11 H -8.622 -7.843 2.121 1.00 . A A . 1 ILE HD11 1 1
16 3008 1 1 2 ILE HD12 H -8.355 -8.680 0.592 1.00 . A A . 1 ILE HD12 1 1
16 3009 1 1 2 ILE HD13 H -9.672 -7.519 0.742 1.00 . A A . 1 ILE HD13 1 1
16 3010 1 1 2 ILE HG12 H -7.817 -6.551 -0.472 1.00 . A A . 1 ILE HG12 1 1
16 3011 1 1 2 ILE HG13 H -6.723 -6.932 0.853 1.00 . A A . 1 ILE HG13 1 1
16 3012 1 1 2 ILE HG21 H -9.520 -3.741 1.133 1.00 . A A . 1 ILE HG21 1 1
16 3013 1 1 2 ILE HG22 H -10.154 -5.372 0.921 1.00 . A A . 1 ILE HG22 1 1
16 3014 1 1 2 ILE HG23 H -9.254 -4.599 -0.385 1.00 . A A . 1 ILE HG23 1 1
16 3015 1 1 2 ILE N N -6.418 -4.335 -0.422 1.00 . A A . 1 ILE N 1 1
16 3016 1 1 2 ILE O O -5.776 -4.298 3.137 1.00 . A A . 1 ILE O 1 1
16 3017 1 1 3 ALA C C -2.373 -5.994 1.256 1.00 . A A . 2 ALA C 1 1
16 3018 1 1 3 ALA CA C -3.531 -5.654 2.186 1.00 . A A . 2 ALA CA 1 1
16 3019 1 1 3 ALA CB C -3.832 -6.820 3.113 1.00 . A A . 2 ALA CB 1 1
16 3020 1 1 3 ALA H H -4.744 -5.529 0.473 1.00 . A A . 2 ALA H 1 1
16 3021 1 1 3 ALA HA H -3.259 -4.803 2.785 1.00 . A A . 2 ALA HA 1 1
16 3022 1 1 3 ALA HB1 H -4.643 -6.554 3.775 1.00 . A A . 2 ALA HB1 1 1
16 3023 1 1 3 ALA HB2 H -2.953 -7.052 3.695 1.00 . A A . 2 ALA HB2 1 1
16 3024 1 1 3 ALA HB3 H -4.113 -7.683 2.527 1.00 . A A . 2 ALA HB3 1 1
16 3025 1 1 3 ALA N N -4.710 -5.289 1.416 1.00 . A A . 2 ALA N 1 1
16 3026 1 1 3 ALA O O -2.502 -6.855 0.385 1.00 . A A . 2 ALA O 1 1
16 3027 1 1 4 DHA C C 0.866 -4.267 0.938 1.00 . A A . 3 DHA C 1 1
16 3028 1 1 4 DHA CA C -0.085 -5.275 0.563 1.00 . A A . 3 DHA CA 1 1
16 3029 1 1 4 DHA CB C 0.137 -6.059 -0.478 1.00 . A A . 3 DHA CB 1 1
16 3030 1 1 4 DHA H H -1.191 -4.779 2.274 1.00 . A A . 3 DHA H 1 1
16 3031 1 1 4 DHA HB1 H -0.568 -6.817 -0.741 1.00 . A A . 3 DHA HB1 1 1
16 3032 1 1 4 DHA HB2 H 1.040 -5.942 -1.059 1.00 . A A . 3 DHA HB2 1 1
16 3033 1 1 4 DHA N N -1.246 -5.314 1.455 1.00 . A A . 3 DHA N 1 1
16 3034 1 1 4 DHA O O 0.619 -3.598 1.941 1.00 . A A . 3 DHA O 1 1
16 3035 1 1 5 ALA C C 3.512 -2.352 -0.551 1.00 . A A . 4 ALA C 1 1
16 3036 1 1 5 ALA CA C 3.014 -3.235 0.586 1.00 . A A . 4 ALA CA 1 1
16 3037 1 1 5 ALA CB C 4.095 -4.159 1.100 1.00 . A A . 4 ALA CB 1 1
16 3038 1 1 5 ALA H H 1.922 -4.448 -0.737 1.00 . A A . 4 ALA H 1 1
16 3039 1 1 5 ALA HA H 2.685 -2.611 1.403 1.00 . A A . 4 ALA HA 1 1
16 3040 1 1 5 ALA HB1 H 4.689 -4.513 0.273 1.00 . A A . 4 ALA HB1 1 1
16 3041 1 1 5 ALA HB2 H 3.620 -5.003 1.589 1.00 . A A . 4 ALA HB2 1 1
16 3042 1 1 5 ALA HB3 H 4.720 -3.633 1.805 1.00 . A A . 4 ALA HB3 1 1
16 3043 1 1 5 ALA N N 1.904 -4.050 0.157 1.00 . A A . 4 ALA N 1 1
16 3044 1 1 5 ALA O O 4.030 -2.848 -1.551 1.00 . A A . 4 ALA O 1 1
16 3045 1 1 6 SER C C 2.595 -0.220 -2.558 1.00 . A A . 5 SER C 1 1
16 3046 1 1 6 SER CA C 3.580 -0.063 -1.507 1.00 . A A . 5 SER CA 1 1
16 3047 1 1 6 SER CB C 5.030 -0.163 -2.049 1.00 . A A . 5 SER CB 1 1
16 3048 1 1 6 SER H H 3.054 -0.704 0.492 1.00 . A A . 5 SER H 1 1
16 3049 1 1 6 SER HB2 H 5.165 -1.111 -2.548 1.00 . A A . 5 SER HB2 1 1
16 3050 1 1 6 SER HB3 H 5.208 0.639 -2.750 1.00 . A A . 5 SER HB3 1 1
16 3051 1 1 6 SER N N 3.342 -1.036 -0.385 1.00 . A A . 5 SER N 1 1
16 3052 1 1 7 . C C -0.515 0.592 -4.079 1.00 . A A . 6 BB9 C 1 1
16 3053 1 1 7 . CA C 0.777 0.032 -3.754 1.00 . A A . 6 BB9 CA 1 1
16 3054 1 1 7 . CB C 1.423 -0.961 -4.550 1.00 . A A . 6 BB9 CB 1 1
16 3055 1 1 7 . HB H 1.041 -1.392 -5.457 1.00 . A A . 6 BB9 HB 1 1
16 3056 1 1 7 . N N 1.472 0.404 -2.663 1.00 . A A . 6 BB9 N 1 1
16 3057 1 1 7 . O O -1.213 0.249 -5.035 1.00 . A A . 6 BB9 O 1 1
16 3058 1 1 7 . SG S 2.892 -1.345 -3.829 1.00 . A A . 6 BB9 SG 1 1
16 3059 1 1 8 THR C C -2.100 3.642 -2.892 1.00 . A A . 7 THR C 1 1
16 3060 1 1 8 THR CA C -2.186 2.158 -3.243 1.00 . A A . 7 THR CA 1 1
16 3061 1 1 8 THR CB C -3.127 1.404 -2.267 1.00 . A A . 7 THR CB 1 1
16 3062 1 1 8 THR CG2 C -3.293 2.118 -0.926 1.00 . A A . 7 THR CG2 1 1
16 3063 1 1 8 THR H H -0.194 1.900 -2.602 1.00 . A A . 7 THR H 1 1
16 3064 1 1 8 THR HA H -2.587 2.063 -4.242 1.00 . A A . 7 THR HA 1 1
16 3065 1 1 8 THR HB H -2.695 0.430 -2.080 1.00 . A A . 7 THR HB 1 1
16 3066 1 1 8 THR HG1 H -4.867 2.078 -2.907 1.00 . A A . 7 THR HG1 1 1
16 3067 1 1 8 THR HG21 H -3.898 3.004 -1.059 1.00 . A A . 7 THR HG21 1 1
16 3068 1 1 8 THR HG22 H -2.326 2.397 -0.542 1.00 . A A . 7 THR HG22 1 1
16 3069 1 1 8 THR HG23 H -3.780 1.454 -0.226 1.00 . A A . 7 THR HG23 1 1
16 3070 1 1 8 THR N N -0.860 1.563 -3.236 1.00 . A A . 7 THR N 1 1
16 3071 1 1 8 THR O O -1.072 4.112 -2.402 1.00 . A A . 7 THR O 1 1
16 3072 1 1 8 THR OG1 O -4.415 1.232 -2.870 1.00 . A A . 7 THR OG1 1 1
16 3073 1 1 9 DBU C C -4.112 6.355 -1.934 1.00 . A A . 8 DBU C 1 1
16 3074 1 1 9 DBU CA C -3.247 5.832 -3.009 1.00 . A A . 8 DBU CA 1 1
16 3075 1 1 9 DBU CB C -2.601 6.682 -3.782 1.00 . A A . 8 DBU CB 1 1
16 3076 1 1 9 DBU CG C -1.676 6.243 -4.929 1.00 . A A . 8 DBU CG 1 1
16 3077 1 1 9 DBU HG1 H -1.180 7.107 -5.344 1.00 . A A . 8 DBU HG1 1 1
16 3078 1 1 9 DBU HG2 H -2.261 5.761 -5.699 1.00 . A A . 8 DBU HG2 1 1
16 3079 1 1 9 DBU HG3 H -0.937 5.549 -4.551 1.00 . A A . 8 DBU HG3 1 1
16 3080 1 1 9 DBU N N -3.178 4.374 -3.138 1.00 . A A . 8 DBU N 1 1
16 3081 1 1 10 . C C -5.930 5.718 1.082 1.00 . A A . 9 DCY C 1 1
16 3082 1 1 10 . CA C -5.604 6.415 -0.221 1.00 . A A . 9 DCY CA 1 1
16 3083 1 1 10 . CB C -4.794 7.677 0.028 1.00 . A A . 9 DCY CB 1 1
16 3084 1 1 10 . HA H -6.521 6.709 -0.696 1.00 . A A . 9 DCY HA 1 1
16 3085 1 1 10 . HB2 H -5.431 8.469 0.409 1.00 . A A . 9 DCY HB2 1 1
16 3086 1 1 10 . HB3 H -3.971 7.485 0.692 1.00 . A A . 9 DCY HB3 1 1
16 3087 1 1 10 . N N -4.859 5.598 -1.181 1.00 . A A . 9 DCY N 1 1
16 3088 1 1 10 . O O -6.589 6.332 1.920 1.00 . A A . 9 DCY O 1 1
16 3089 1 1 10 . SG S -4.170 8.059 -1.604 1.00 . A A . 9 DCY SG 1 1
16 3090 1 1 11 . C C -4.704 3.476 3.351 1.00 . A A . 10 TS9 C 1 1
16 3091 1 1 11 . CA C -5.889 3.691 2.431 1.00 . A A . 10 TS9 CA 1 1
16 3092 1 1 11 . CB C -6.526 2.325 2.003 1.00 . A A . 10 TS9 CB 1 1
16 3093 1 1 11 . CD1 C -8.105 1.401 0.138 1.00 . A A . 10 TS9 CD1 1 1
16 3094 1 1 11 . CG1 C -7.269 2.565 0.645 1.00 . A A . 10 TS9 CG1 1 1
16 3095 1 1 11 . CG2 C -7.467 1.833 3.054 1.00 . A A . 10 TS9 CG2 1 1
16 3096 1 1 11 . H H -4.885 4.078 0.604 1.00 . A A . 10 TS9 H 1 1
16 3097 1 1 11 . HA H -6.627 4.264 2.970 1.00 . A A . 10 TS9 HA 1 1
16 3098 1 1 11 . HD11 H -7.597 0.473 0.347 1.00 . A A . 10 TS9 HD11 1 1
16 3099 1 1 11 . HD12 H -8.249 1.501 -0.929 1.00 . A A . 10 TS9 HD12 1 1
16 3100 1 1 11 . HD13 H -9.066 1.406 0.632 1.00 . A A . 10 TS9 HD13 1 1
16 3101 1 1 11 . HD2 H -8.373 4.069 0.001 1.00 . A A . 10 TS9 HD2 1 1
16 3102 1 1 11 . HG1 H -6.542 2.810 -0.117 1.00 . A A . 10 TS9 HG1 1 1
16 3103 1 1 11 . HG21 H -7.774 0.824 2.821 1.00 . A A . 10 TS9 HG21 1 1
16 3104 1 1 11 . HG22 H -8.335 2.475 3.090 1.00 . A A . 10 TS9 HG22 1 1
16 3105 1 1 11 . HG23 H -6.972 1.843 4.014 1.00 . A A . 10 TS9 HG23 1 1
16 3106 1 1 11 . HG3 H -5.662 0.895 0.981 1.00 . A A . 10 TS9 HG3 1 1
16 3107 1 1 11 . N N -5.490 4.475 1.265 1.00 . A A . 10 TS9 N 1 1
16 3108 1 1 11 . OD2 O -8.125 3.696 0.851 1.00 . A A . 10 TS9 OD2 1 1
16 3109 1 1 11 . OG3 O -5.498 1.372 1.798 1.00 . A A . 10 TS9 OG3 1 1
16 3110 1 1 12 . C C -1.484 2.131 4.056 1.00 . A A . 11 BB9 C 1 1
16 3111 1 1 12 . CA C -2.768 2.801 4.096 1.00 . A A . 11 BB9 CA 1 1
16 3112 1 1 12 . CB C -3.220 3.517 5.247 1.00 . A A . 11 BB9 CB 1 1
16 3113 1 1 12 . HB H -2.686 3.630 6.166 1.00 . A A . 11 BB9 HB 1 1
16 3114 1 1 12 . N N -3.635 2.810 3.063 1.00 . A A . 11 BB9 N 1 1
16 3115 1 1 12 . O O -0.676 2.123 4.985 1.00 . A A . 11 BB9 O 1 1
16 3116 1 1 12 . SG S -4.736 4.154 4.926 1.00 . A A . 11 BB9 SG 1 1
16 3117 1 1 13 THR C C 0.700 1.385 1.428 1.00 . A A . 12 THR C 1 1
16 3118 1 1 13 THR CA C -0.001 0.800 2.652 1.00 . A A . 12 THR CA 1 1
16 3119 1 1 13 THR CB C -0.221 -0.719 2.501 1.00 . A A . 12 THR CB 1 1
16 3120 1 1 13 THR CG2 C -0.778 -1.320 3.782 1.00 . A A . 12 THR CG2 1 1
16 3121 1 1 13 THR H H -1.957 1.507 2.208 1.00 . A A . 12 THR H 1 1
16 3122 1 1 13 THR HA H 0.629 0.950 3.515 1.00 . A A . 12 THR HA 1 1
16 3123 1 1 13 THR HB H 0.722 -1.199 2.274 1.00 . A A . 12 THR HB 1 1
16 3124 1 1 13 THR HG21 H -1.718 -0.846 4.022 1.00 . A A . 12 THR HG21 1 1
16 3125 1 1 13 THR HG22 H -0.078 -1.162 4.589 1.00 . A A . 12 THR HG22 1 1
16 3126 1 1 13 THR HG23 H -0.936 -2.379 3.644 1.00 . A A . 12 THR HG23 1 1
16 3127 1 1 13 THR N N -1.261 1.501 2.903 1.00 . A A . 12 THR N 1 1
16 3128 1 1 13 THR OG1 O -1.215 -1.002 1.436 1.00 . A A . 12 THR OG1 1 1
16 3129 1 1 14 . C C 3.491 1.353 -0.844 1.00 . A A . 13 BB9 C 1 1
16 3130 1 1 14 . CA C 2.203 1.684 -0.142 1.00 . A A . 13 BB9 CA 1 1
16 3131 1 1 14 . CB C 1.285 2.720 -0.506 1.00 . A A . 13 BB9 CB 1 1
16 3132 1 1 14 . HB H 1.400 3.399 -1.337 1.00 . A A . 13 BB9 HB 1 1
16 3133 1 1 14 . N N 1.828 0.969 0.945 1.00 . A A . 13 BB9 N 1 1
16 3134 1 1 14 . SG S -0.001 2.704 0.579 1.00 . A A . 13 BB9 SG 1 1
16 3135 1 1 15 . C C 6.738 1.442 1.052 1.00 . A A . 14 DSN C 1 1
16 3136 1 1 15 . CA C 5.883 1.307 -0.206 1.00 . A A . 14 DSN CA 1 1
16 3137 1 1 15 . CB C 6.028 -0.050 -0.904 1.00 . A A . 14 DSN CB 1 1
16 3138 1 1 15 . H H 4.284 0.884 0.951 1.00 . A A . 14 DSN H 1 1
16 3139 1 1 15 . HA H 6.144 2.092 -0.901 1.00 . A A . 14 DSN HA 1 1
16 3140 1 1 15 . HB2 H 5.841 -0.842 -0.195 1.00 . A A . 14 DSN HB2 1 1
16 3141 1 1 15 . HB3 H 7.028 -0.146 -1.300 1.00 . A A . 14 DSN HB3 1 1
16 3142 1 1 15 . N N 4.491 1.507 0.223 1.00 . A A . 14 DSN N 1 1
16 3143 1 1 16 . C C 9.911 1.873 2.627 1.00 . A A . 15 BB9 C 1 1
16 3144 1 1 16 . CA C 8.505 1.690 2.324 1.00 . A A . 15 BB9 CA 1 1
16 3145 1 1 16 . CB C 7.508 1.590 3.344 1.00 . A A . 15 BB9 CB 1 1
16 3146 1 1 16 . HB H 7.688 1.637 4.408 1.00 . A A . 15 BB9 HB 1 1
16 3147 1 1 16 . N N 8.022 1.602 1.064 1.00 . A A . 15 BB9 N 1 1
16 3148 1 1 16 . O O 10.370 1.947 3.766 1.00 . A A . 15 BB9 O 1 1
16 3149 1 1 16 . SG S 6.007 1.387 2.608 1.00 . A A . 15 BB9 SG 1 1
16 3150 1 1 17 DHA C C 12.649 2.174 0.119 1.00 . A A . 16 DHA C 1 1
16 3151 1 1 17 DHA CA C 12.123 2.165 1.475 1.00 . A A . 16 DHA CA 1 1
16 3152 1 1 17 DHA CB C 12.922 2.332 2.520 1.00 . A A . 16 DHA CB 1 1
16 3153 1 1 17 DHA H H 10.194 1.867 0.671 1.00 . A A . 16 DHA H 1 1
16 3154 1 1 17 DHA HB1 H 12.518 2.323 3.520 1.00 . A A . 16 DHA HB1 1 1
16 3155 1 1 17 DHA HB2 H 13.980 2.479 2.371 1.00 . A A . 16 DHA HB2 1 1
16 3156 1 1 17 DHA N N 10.663 1.955 1.526 1.00 . A A . 16 DHA N 1 1
16 3157 1 1 17 DHA O O 11.841 2.011 -0.793 1.00 . A A . 16 DHA O 1 1
16 3158 1 1 18 DHA C C 16.070 2.701 -1.249 1.00 . A A . 17 DHA C 1 1
16 3159 1 1 18 DHA CA C 14.652 2.406 -1.375 1.00 . A A . 17 DHA CA 1 1
16 3160 1 1 18 DHA CB C 14.096 2.207 -2.562 1.00 . A A . 17 DHA CB 1 1
16 3161 1 1 18 DHA H H 14.504 2.487 0.728 1.00 . A A . 17 DHA H 1 1
16 3162 1 1 18 DHA HB1 H 13.043 1.991 -2.639 1.00 . A A . 17 DHA HB1 1 1
16 3163 1 1 18 DHA HB2 H 14.699 2.265 -3.456 1.00 . A A . 17 DHA HB2 1 1
16 3164 1 1 18 DHA N N 13.957 2.363 -0.076 1.00 . A A . 17 DHA N 1 1
16 3165 1 1 18 DHA O O 16.516 2.876 -0.114 1.00 . A A . 17 DHA O 1 1
16 3166 1 1 19 NH2 HN1 H 17.783 2.975 -2.247 1.00 . A A . 18 NH2 HN1 1 1
16 3167 1 1 19 NH2 HN2 H 16.421 2.628 -3.218 1.00 . A A . 18 NH2 HN2 1 1
16 3168 1 1 19 NH2 N N 16.828 2.775 -2.338 1.00 . A A . 18 NH2 N 1 1
17 3169 1 1 1 QUA C10 C -3.925 -2.804 -2.266 1.00 . A A . 0 QUA C10 1 1
17 3170 1 1 1 QUA C11 C -0.787 -1.475 0.260 1.00 . A A . 0 QUA C11 1 1
17 3171 1 1 1 QUA C13 C -2.237 -3.634 -3.998 1.00 . A A . 0 QUA C13 1 1
17 3172 1 1 1 QUA C14 C -2.269 -5.150 -3.859 1.00 . A A . 0 QUA C14 1 1
17 3173 1 1 1 QUA C2 C -1.914 -1.932 -0.613 1.00 . A A . 0 QUA C2 1 1
17 3174 1 1 1 QUA C3 C -1.576 -2.530 -1.820 1.00 . A A . 0 QUA C3 1 1
17 3175 1 1 1 QUA C4 C -2.591 -2.975 -2.665 1.00 . A A . 0 QUA C4 1 1
17 3176 1 1 1 QUA C5 C -5.065 -3.243 -3.088 1.00 . A A . 0 QUA C5 1 1
17 3177 1 1 1 QUA C6 C -6.257 -3.373 -2.590 1.00 . A A . 0 QUA C6 1 1
17 3178 1 1 1 QUA C7 C -6.556 -3.086 -1.114 1.00 . A A . 0 QUA C7 1 1
17 3179 1 1 1 QUA C8 C -5.602 -1.989 -0.562 1.00 . A A . 0 QUA C8 1 1
17 3180 1 1 1 QUA C9 C -4.170 -2.198 -1.042 1.00 . A A . 0 QUA C9 1 1
17 3181 1 1 1 QUA H13 H -2.958 -3.349 -4.746 1.00 . A A . 0 QUA H13 1 1
17 3182 1 1 1 QUA H141 H -1.984 -5.603 -4.797 1.00 . A A . 0 QUA H141 1 1
17 3183 1 1 1 QUA H142 H -3.266 -5.466 -3.593 1.00 . A A . 0 QUA H142 1 1
17 3184 1 1 1 QUA H143 H -1.577 -5.455 -3.087 1.00 . A A . 0 QUA H143 1 1
17 3185 1 1 1 QUA H15 H -0.964 -3.029 -5.380 1.00 . A A . 0 QUA H15 1 1
17 3186 1 1 1 QUA H16 H -5.451 -0.028 -0.703 1.00 . A A . 0 QUA H16 1 1
17 3187 1 1 1 QUA HC3 H -0.541 -2.650 -2.098 1.00 . A A . 0 QUA HC3 1 1
17 3188 1 1 1 QUA HC5 H -4.909 -3.458 -4.135 1.00 . A A . 0 QUA HC5 1 1
17 3189 1 1 1 QUA HC6 H -7.062 -3.697 -3.235 1.00 . A A . 0 QUA HC6 1 1
17 3190 1 1 1 QUA HC71 H -7.575 -2.748 -1.011 1.00 . A A . 0 QUA HC71 1 1
17 3191 1 1 1 QUA HC8 H -5.626 -2.031 0.517 1.00 . A A . 0 QUA HC8 1 1
17 3192 1 1 1 QUA N1 N -3.197 -1.754 -0.199 1.00 . A A . 0 QUA N1 1 1
17 3193 1 1 1 QUA O12 O 0.395 -1.544 -0.077 1.00 . A A . 0 QUA O12 1 1
17 3194 1 1 1 QUA O15 O -0.935 -3.229 -4.442 1.00 . A A . 0 QUA O15 1 1
17 3195 1 1 1 QUA O16 O -6.078 -0.704 -0.974 1.00 . A A . 0 QUA O16 1 1
17 3196 1 1 2 ILE C C -5.731 -4.725 1.976 1.00 . A A . 1 ILE C 1 1
17 3197 1 1 2 ILE CA C -6.863 -4.341 1.028 1.00 . A A . 1 ILE CA 1 1
17 3198 1 1 2 ILE CB C -8.066 -5.282 1.258 1.00 . A A . 1 ILE CB 1 1
17 3199 1 1 2 ILE CD1 C -8.834 -7.711 1.060 1.00 . A A . 1 ILE CD1 1 1
17 3200 1 1 2 ILE CG1 C -7.751 -6.696 0.754 1.00 . A A . 1 ILE CG1 1 1
17 3201 1 1 2 ILE CG2 C -9.302 -4.724 0.567 1.00 . A A . 1 ILE CG2 1 1
17 3202 1 1 2 ILE H H -5.466 -4.665 -0.421 1.00 . A A . 1 ILE H 1 1
17 3203 1 1 2 ILE HA H -7.175 -3.331 1.248 1.00 . A A . 1 ILE HA 1 1
17 3204 1 1 2 ILE HB H -8.264 -5.320 2.319 1.00 . A A . 1 ILE HB 1 1
17 3205 1 1 2 ILE HD11 H -8.477 -8.702 0.820 1.00 . A A . 1 ILE HD11 1 1
17 3206 1 1 2 ILE HD12 H -9.711 -7.493 0.469 1.00 . A A . 1 ILE HD12 1 1
17 3207 1 1 2 ILE HD13 H -9.086 -7.663 2.109 1.00 . A A . 1 ILE HD13 1 1
17 3208 1 1 2 ILE HG12 H -7.620 -6.668 -0.317 1.00 . A A . 1 ILE HG12 1 1
17 3209 1 1 2 ILE HG13 H -6.836 -7.041 1.213 1.00 . A A . 1 ILE HG13 1 1
17 3210 1 1 2 ILE HG21 H -9.178 -4.794 -0.504 1.00 . A A . 1 ILE HG21 1 1
17 3211 1 1 2 ILE HG22 H -9.435 -3.689 0.846 1.00 . A A . 1 ILE HG22 1 1
17 3212 1 1 2 ILE HG23 H -10.171 -5.292 0.866 1.00 . A A . 1 ILE HG23 1 1
17 3213 1 1 2 ILE N N -6.405 -4.388 -0.393 1.00 . A A . 1 ILE N 1 1
17 3214 1 1 2 ILE O O -5.788 -4.453 3.176 1.00 . A A . 1 ILE O 1 1
17 3215 1 1 3 ALA C C -2.369 -6.069 1.241 1.00 . A A . 2 ALA C 1 1
17 3216 1 1 3 ALA CA C -3.526 -5.751 2.181 1.00 . A A . 2 ALA CA 1 1
17 3217 1 1 3 ALA CB C -3.833 -6.945 3.071 1.00 . A A . 2 ALA CB 1 1
17 3218 1 1 3 ALA H H -4.733 -5.566 0.469 1.00 . A A . 2 ALA H 1 1
17 3219 1 1 3 ALA HA H -3.251 -4.920 2.805 1.00 . A A . 2 ALA HA 1 1
17 3220 1 1 3 ALA HB1 H -4.621 -6.685 3.762 1.00 . A A . 2 ALA HB1 1 1
17 3221 1 1 3 ALA HB2 H -2.946 -7.218 3.623 1.00 . A A . 2 ALA HB2 1 1
17 3222 1 1 3 ALA HB3 H -4.148 -7.777 2.460 1.00 . A A . 2 ALA HB3 1 1
17 3223 1 1 3 ALA N N -4.702 -5.361 1.420 1.00 . A A . 2 ALA N 1 1
17 3224 1 1 3 ALA O O -2.489 -6.927 0.367 1.00 . A A . 2 ALA O 1 1
17 3225 1 1 4 DHA C C 0.846 -4.296 0.921 1.00 . A A . 3 DHA C 1 1
17 3226 1 1 4 DHA CA C -0.092 -5.317 0.544 1.00 . A A . 3 DHA CA 1 1
17 3227 1 1 4 DHA CB C 0.138 -6.096 -0.498 1.00 . A A . 3 DHA CB 1 1
17 3228 1 1 4 DHA H H -1.204 -4.834 2.256 1.00 . A A . 3 DHA H 1 1
17 3229 1 1 4 DHA HB1 H -0.557 -6.863 -0.760 1.00 . A A . 3 DHA HB1 1 1
17 3230 1 1 4 DHA HB2 H 1.039 -5.966 -1.079 1.00 . A A . 3 DHA HB2 1 1
17 3231 1 1 4 DHA N N -1.251 -5.371 1.437 1.00 . A A . 3 DHA N 1 1
17 3232 1 1 4 DHA O O 0.589 -3.629 1.923 1.00 . A A . 3 DHA O 1 1
17 3233 1 1 5 ALA C C 3.489 -2.360 -0.548 1.00 . A A . 4 ALA C 1 1
17 3234 1 1 5 ALA CA C 2.991 -3.252 0.584 1.00 . A A . 4 ALA CA 1 1
17 3235 1 1 5 ALA CB C 4.076 -4.171 1.100 1.00 . A A . 4 ALA CB 1 1
17 3236 1 1 5 ALA H H 1.914 -4.470 -0.749 1.00 . A A . 4 ALA H 1 1
17 3237 1 1 5 ALA HA H 2.655 -2.632 1.402 1.00 . A A . 4 ALA HA 1 1
17 3238 1 1 5 ALA HB1 H 4.688 -3.646 1.816 1.00 . A A . 4 ALA HB1 1 1
17 3239 1 1 5 ALA HB2 H 4.682 -4.508 0.274 1.00 . A A . 4 ALA HB2 1 1
17 3240 1 1 5 ALA HB3 H 3.605 -5.024 1.575 1.00 . A A . 4 ALA HB3 1 1
17 3241 1 1 5 ALA N N 1.888 -4.071 0.146 1.00 . A A . 4 ALA N 1 1
17 3242 1 1 5 ALA O O 4.002 -2.851 -1.553 1.00 . A A . 4 ALA O 1 1
17 3243 1 1 6 SER C C 2.589 -0.198 -2.538 1.00 . A A . 5 SER C 1 1
17 3244 1 1 6 SER CA C 3.574 -0.062 -1.485 1.00 . A A . 5 SER CA 1 1
17 3245 1 1 6 SER CB C 5.020 -0.175 -2.032 1.00 . A A . 5 SER CB 1 1
17 3246 1 1 6 SER H H 3.038 -0.718 0.507 1.00 . A A . 5 SER H 1 1
17 3247 1 1 6 SER HB2 H 5.142 -1.117 -2.545 1.00 . A A . 5 SER HB2 1 1
17 3248 1 1 6 SER HB3 H 5.208 0.635 -2.723 1.00 . A A . 5 SER HB3 1 1
17 3249 1 1 6 SER N N 3.326 -1.045 -0.371 1.00 . A A . 5 SER N 1 1
17 3250 1 1 7 . C C -0.484 0.687 -4.104 1.00 . A A . 6 BB9 C 1 1
17 3251 1 1 7 . CA C 0.789 0.097 -3.753 1.00 . A A . 6 BB9 CA 1 1
17 3252 1 1 7 . CB C 1.413 -0.924 -4.531 1.00 . A A . 6 BB9 CB 1 1
17 3253 1 1 7 . HB H 1.026 -1.353 -5.438 1.00 . A A . 6 BB9 HB 1 1
17 3254 1 1 7 . N N 1.485 0.461 -2.659 1.00 . A A . 6 BB9 N 1 1
17 3255 1 1 7 . O O -1.175 0.345 -5.063 1.00 . A A . 6 BB9 O 1 1
17 3256 1 1 7 . SG S 2.860 -1.343 -3.795 1.00 . A A . 6 BB9 SG 1 1
17 3257 1 1 8 THR C C -2.072 3.763 -2.972 1.00 . A A . 7 THR C 1 1
17 3258 1 1 8 THR CA C -2.145 2.273 -3.303 1.00 . A A . 7 THR CA 1 1
17 3259 1 1 8 THR CB C -3.083 1.533 -2.316 1.00 . A A . 7 THR CB 1 1
17 3260 1 1 8 THR CG2 C -3.136 2.197 -0.942 1.00 . A A . 7 THR CG2 1 1
17 3261 1 1 8 THR H H -0.148 2.039 -2.669 1.00 . A A . 7 THR H 1 1
17 3262 1 1 8 THR HA H -2.547 2.161 -4.299 1.00 . A A . 7 THR HA 1 1
17 3263 1 1 8 THR HB H -2.702 0.528 -2.190 1.00 . A A . 7 THR HB 1 1
17 3264 1 1 8 THR HG1 H -4.866 0.709 -2.486 1.00 . A A . 7 THR HG1 1 1
17 3265 1 1 8 THR HG21 H -2.137 2.436 -0.619 1.00 . A A . 7 THR HG21 1 1
17 3266 1 1 8 THR HG22 H -3.589 1.520 -0.233 1.00 . A A . 7 THR HG22 1 1
17 3267 1 1 8 THR HG23 H -3.725 3.102 -0.999 1.00 . A A . 7 THR HG23 1 1
17 3268 1 1 8 THR N N -0.819 1.682 -3.287 1.00 . A A . 7 THR N 1 1
17 3269 1 1 8 THR O O -1.028 4.261 -2.552 1.00 . A A . 7 THR O 1 1
17 3270 1 1 8 THR OG1 O -4.407 1.466 -2.857 1.00 . A A . 7 THR OG1 1 1
17 3271 1 1 9 DBU C C -4.169 6.415 -1.946 1.00 . A A . 8 DBU C 1 1
17 3272 1 1 9 DBU CA C -3.286 5.921 -3.021 1.00 . A A . 8 DBU CA 1 1
17 3273 1 1 9 DBU CB C -2.657 6.795 -3.783 1.00 . A A . 8 DBU CB 1 1
17 3274 1 1 9 DBU CG C -1.716 6.390 -4.930 1.00 . A A . 8 DBU CG 1 1
17 3275 1 1 9 DBU HG1 H -0.950 5.728 -4.552 1.00 . A A . 8 DBU HG1 1 1
17 3276 1 1 9 DBU HG2 H -1.254 7.273 -5.347 1.00 . A A . 8 DBU HG2 1 1
17 3277 1 1 9 DBU HG3 H -2.281 5.884 -5.699 1.00 . A A . 8 DBU HG3 1 1
17 3278 1 1 9 DBU N N -3.181 4.466 -3.160 1.00 . A A . 8 DBU N 1 1
17 3279 1 1 10 . C C -5.973 5.724 1.069 1.00 . A A . 9 DCY C 1 1
17 3280 1 1 10 . CA C -5.668 6.429 -0.236 1.00 . A A . 9 DCY CA 1 1
17 3281 1 1 10 . CB C -4.899 7.715 0.014 1.00 . A A . 9 DCY CB 1 1
17 3282 1 1 10 . HA H -6.593 6.694 -0.713 1.00 . A A . 9 DCY HA 1 1
17 3283 1 1 10 . HB2 H -5.562 8.488 0.392 1.00 . A A . 9 DCY HB2 1 1
17 3284 1 1 10 . HB3 H -4.072 7.551 0.681 1.00 . A A . 9 DCY HB3 1 1
17 3285 1 1 10 . N N -4.894 5.634 -1.195 1.00 . A A . 9 DCY N 1 1
17 3286 1 1 10 . O O -6.630 6.333 1.914 1.00 . A A . 9 DCY O 1 1
17 3287 1 1 10 . SG S -4.281 8.116 -1.616 1.00 . A A . 9 DCY SG 1 1
17 3288 1 1 11 . C C -4.676 3.529 3.330 1.00 . A A . 10 TS9 C 1 1
17 3289 1 1 11 . CA C -5.883 3.708 2.431 1.00 . A A . 10 TS9 CA 1 1
17 3290 1 1 11 . CB C -6.504 2.327 2.031 1.00 . A A . 10 TS9 CB 1 1
17 3291 1 1 11 . CD1 C -8.101 1.359 0.202 1.00 . A A . 10 TS9 CD1 1 1
17 3292 1 1 11 . CG1 C -7.260 2.534 0.673 1.00 . A A . 10 TS9 CG1 1 1
17 3293 1 1 11 . CG2 C -7.434 1.841 3.096 1.00 . A A . 10 TS9 CG2 1 1
17 3294 1 1 11 . H H -4.932 4.087 0.574 1.00 . A A . 10 TS9 H 1 1
17 3295 1 1 11 . HA H -6.622 4.274 2.977 1.00 . A A . 10 TS9 HA 1 1
17 3296 1 1 11 . HD11 H -8.294 1.460 -0.856 1.00 . A A . 10 TS9 HD11 1 1
17 3297 1 1 11 . HD12 H -9.037 1.351 0.739 1.00 . A A . 10 TS9 HD12 1 1
17 3298 1 1 11 . HD13 H -7.570 0.438 0.387 1.00 . A A . 10 TS9 HD13 1 1
17 3299 1 1 11 . HD2 H -8.927 3.394 1.289 1.00 . A A . 10 TS9 HD2 1 1
17 3300 1 1 11 . HG1 H -6.539 2.761 -0.098 1.00 . A A . 10 TS9 HG1 1 1
17 3301 1 1 11 . HG21 H -6.936 1.879 4.053 1.00 . A A . 10 TS9 HG21 1 1
17 3302 1 1 11 . HG22 H -7.725 0.823 2.884 1.00 . A A . 10 TS9 HG22 1 1
17 3303 1 1 11 . HG23 H -8.313 2.469 3.124 1.00 . A A . 10 TS9 HG23 1 1
17 3304 1 1 11 . HG3 H -5.650 0.861 1.052 1.00 . A A . 10 TS9 HG3 1 1
17 3305 1 1 11 . N N -5.521 4.486 1.248 1.00 . A A . 10 TS9 N 1 1
17 3306 1 1 11 . OD2 O -8.114 3.670 0.859 1.00 . A A . 10 TS9 OD2 1 1
17 3307 1 1 11 . OG3 O -5.466 1.384 1.836 1.00 . A A . 10 TS9 OG3 1 1
17 3308 1 1 12 . C C -1.450 2.192 4.026 1.00 . A A . 11 BB9 C 1 1
17 3309 1 1 12 . CA C -2.726 2.875 4.060 1.00 . A A . 11 BB9 CA 1 1
17 3310 1 1 12 . CB C -3.142 3.655 5.181 1.00 . A A . 11 BB9 CB 1 1
17 3311 1 1 12 . HB H -2.581 3.810 6.077 1.00 . A A . 11 BB9 HB 1 1
17 3312 1 1 12 . N N -3.622 2.837 3.050 1.00 . A A . 11 BB9 N 1 1
17 3313 1 1 12 . O O -0.618 2.237 4.933 1.00 . A A . 11 BB9 O 1 1
17 3314 1 1 12 . SG S -4.660 4.290 4.867 1.00 . A A . 11 BB9 SG 1 1
17 3315 1 1 13 THR C C 0.716 1.380 1.464 1.00 . A A . 12 THR C 1 1
17 3316 1 1 13 THR CA C -0.007 0.779 2.669 1.00 . A A . 12 THR CA 1 1
17 3317 1 1 13 THR CB C -0.239 -0.734 2.496 1.00 . A A . 12 THR CB 1 1
17 3318 1 1 13 THR CG2 C -0.816 -1.339 3.765 1.00 . A A . 12 THR CG2 1 1
17 3319 1 1 13 THR H H -1.980 1.444 2.242 1.00 . A A . 12 THR H 1 1
17 3320 1 1 13 THR HA H 0.614 0.910 3.542 1.00 . A A . 12 THR HA 1 1
17 3321 1 1 13 THR HB H 0.700 -1.222 2.271 1.00 . A A . 12 THR HB 1 1
17 3322 1 1 13 THR HG21 H -1.728 -0.823 4.029 1.00 . A A . 12 THR HG21 1 1
17 3323 1 1 13 THR HG22 H -0.102 -1.239 4.568 1.00 . A A . 12 THR HG22 1 1
17 3324 1 1 13 THR HG23 H -1.029 -2.385 3.602 1.00 . A A . 12 THR HG23 1 1
17 3325 1 1 13 THR N N -1.261 1.489 2.911 1.00 . A A . 12 THR N 1 1
17 3326 1 1 13 THR OG1 O -1.230 -0.999 1.422 1.00 . A A . 12 THR OG1 1 1
17 3327 1 1 14 . C C 3.507 1.348 -0.806 1.00 . A A . 13 BB9 C 1 1
17 3328 1 1 14 . CA C 2.229 1.689 -0.093 1.00 . A A . 13 BB9 CA 1 1
17 3329 1 1 14 . CB C 1.342 2.762 -0.421 1.00 . A A . 13 BB9 CB 1 1
17 3330 1 1 14 . HB H 1.477 3.466 -1.229 1.00 . A A . 13 BB9 HB 1 1
17 3331 1 1 14 . N N 1.832 0.947 0.969 1.00 . A A . 13 BB9 N 1 1
17 3332 1 1 14 . SG S 0.055 2.747 0.662 1.00 . A A . 13 BB9 SG 1 1
17 3333 1 1 15 . C C 6.772 1.358 1.075 1.00 . A A . 14 DSN C 1 1
17 3334 1 1 15 . CA C 5.904 1.259 -0.178 1.00 . A A . 14 DSN CA 1 1
17 3335 1 1 15 . CB C 6.022 -0.092 -0.891 1.00 . A A . 14 DSN CB 1 1
17 3336 1 1 15 . H H 4.444 2.370 0.662 1.00 . A A . 14 DSN H 1 1
17 3337 1 1 15 . HA H 6.179 2.045 -0.866 1.00 . A A . 14 DSN HA 1 1
17 3338 1 1 15 . HB2 H 5.824 -0.888 -0.190 1.00 . A A . 14 DSN HB2 1 1
17 3339 1 1 15 . HB3 H 7.019 -0.201 -1.292 1.00 . A A . 14 DSN HB3 1 1
17 3340 1 1 15 . N N 4.517 1.480 0.257 1.00 . A A . 14 DSN N 1 1
17 3341 1 1 16 . C C 9.909 0.929 2.709 1.00 . A A . 15 BB9 C 1 1
17 3342 1 1 16 . CA C 8.531 1.219 2.372 1.00 . A A . 15 BB9 CA 1 1
17 3343 1 1 16 . CB C 7.596 1.735 3.322 1.00 . A A . 15 BB9 CB 1 1
17 3344 1 1 16 . HB H 7.805 1.957 4.359 1.00 . A A . 15 BB9 HB 1 1
17 3345 1 1 16 . N N 8.019 1.028 1.136 1.00 . A A . 15 BB9 N 1 1
17 3346 1 1 16 . O O 10.401 1.089 3.827 1.00 . A A . 15 BB9 O 1 1
17 3347 1 1 16 . SG S 6.110 1.940 2.552 1.00 . A A . 15 BB9 SG 1 1
17 3348 1 1 17 DHA C C 12.485 -0.318 0.328 1.00 . A A . 16 DHA C 1 1
17 3349 1 1 17 DHA CA C 12.016 0.063 1.652 1.00 . A A . 16 DHA CA 1 1
17 3350 1 1 17 DHA CB C 12.825 0.029 2.702 1.00 . A A . 16 DHA CB 1 1
17 3351 1 1 17 DHA H H 10.107 0.397 0.817 1.00 . A A . 16 DHA H 1 1
17 3352 1 1 17 DHA HB1 H 12.461 0.315 3.677 1.00 . A A . 16 DHA HB1 1 1
17 3353 1 1 17 DHA HB2 H 13.851 -0.283 2.582 1.00 . A A . 16 DHA HB2 1 1
17 3354 1 1 17 DHA N N 10.598 0.466 1.662 1.00 . A A . 16 DHA N 1 1
17 3355 1 1 17 DHA O O 11.669 -0.258 -0.590 1.00 . A A . 16 DHA O 1 1
17 3356 1 1 18 DHA C C 15.791 -1.460 -0.946 1.00 . A A . 17 DHA C 1 1
17 3357 1 1 18 DHA CA C 14.388 -1.116 -1.100 1.00 . A A . 17 DHA CA 1 1
17 3358 1 1 18 DHA CB C 13.793 -1.183 -2.284 1.00 . A A . 17 DHA CB 1 1
17 3359 1 1 18 DHA H H 14.314 -0.713 0.969 1.00 . A A . 17 DHA H 1 1
17 3360 1 1 18 DHA HB1 H 12.751 -0.923 -2.385 1.00 . A A . 17 DHA HB1 1 1
17 3361 1 1 18 DHA HB2 H 14.354 -1.497 -3.152 1.00 . A A . 17 DHA HB2 1 1
17 3362 1 1 18 DHA N N 13.754 -0.705 0.165 1.00 . A A . 17 DHA N 1 1
17 3363 1 1 18 DHA O O 16.277 -1.373 0.181 1.00 . A A . 17 DHA O 1 1
17 3364 1 1 19 NH2 HN1 H 17.439 -2.087 -1.895 1.00 . A A . 18 NH2 HN1 1 1
17 3365 1 1 19 NH2 HN2 H 16.055 -1.907 -2.879 1.00 . A A . 18 NH2 HN2 1 1
17 3366 1 1 19 NH2 N N 16.493 -1.853 -2.004 1.00 . A A . 18 NH2 N 1 1
18 3367 1 1 1 QUA C10 C -3.943 -2.682 -2.259 1.00 . A A . 0 QUA C10 1 1
18 3368 1 1 1 QUA C11 C -0.782 -1.428 0.279 1.00 . A A . 0 QUA C11 1 1
18 3369 1 1 1 QUA C13 C -2.271 -3.489 -4.017 1.00 . A A . 0 QUA C13 1 1
18 3370 1 1 1 QUA C14 C -2.324 -5.006 -3.908 1.00 . A A . 0 QUA C14 1 1
18 3371 1 1 1 QUA C2 C -1.916 -1.861 -0.599 1.00 . A A . 0 QUA C2 1 1
18 3372 1 1 1 QUA C3 C -1.587 -2.435 -1.820 1.00 . A A . 0 QUA C3 1 1
18 3373 1 1 1 QUA C4 C -2.612 -2.855 -2.670 1.00 . A A . 0 QUA C4 1 1
18 3374 1 1 1 QUA C5 C -5.088 -3.095 -3.088 1.00 . A A . 0 QUA C5 1 1
18 3375 1 1 1 QUA C6 C -6.281 -3.224 -2.589 1.00 . A A . 0 QUA C6 1 1
18 3376 1 1 1 QUA C7 C -6.575 -2.962 -1.107 1.00 . A A . 0 QUA C7 1 1
18 3377 1 1 1 QUA C8 C -5.604 -1.892 -0.531 1.00 . A A . 0 QUA C8 1 1
18 3378 1 1 1 QUA C9 C -4.176 -2.101 -1.023 1.00 . A A . 0 QUA C9 1 1
18 3379 1 1 1 QUA H13 H -2.990 -3.177 -4.756 1.00 . A A . 0 QUA H13 1 1
18 3380 1 1 1 QUA H141 H -2.092 -5.444 -4.867 1.00 . A A . 0 QUA H141 1 1
18 3381 1 1 1 QUA H142 H -3.314 -5.311 -3.603 1.00 . A A . 0 QUA H142 1 1
18 3382 1 1 1 QUA H143 H -1.602 -5.341 -3.176 1.00 . A A . 0 QUA H143 1 1
18 3383 1 1 1 QUA H15 H -0.817 -2.171 -4.230 1.00 . A A . 0 QUA H15 1 1
18 3384 1 1 1 QUA H16 H -5.616 0.073 -0.381 1.00 . A A . 0 QUA H16 1 1
18 3385 1 1 1 QUA HC3 H -0.554 -2.557 -2.106 1.00 . A A . 0 QUA HC3 1 1
18 3386 1 1 1 QUA HC5 H -4.938 -3.293 -4.137 1.00 . A A . 0 QUA HC5 1 1
18 3387 1 1 1 QUA HC6 H -7.090 -3.528 -3.236 1.00 . A A . 0 QUA HC6 1 1
18 3388 1 1 1 QUA HC71 H -7.589 -2.611 -0.995 1.00 . A A . 0 QUA HC71 1 1
18 3389 1 1 1 QUA HC8 H -5.623 -1.962 0.546 1.00 . A A . 0 QUA HC8 1 1
18 3390 1 1 1 QUA N1 N -3.197 -1.682 -0.174 1.00 . A A . 0 QUA N1 1 1
18 3391 1 1 1 QUA O12 O 0.399 -1.500 -0.062 1.00 . A A . 0 QUA O12 1 1
18 3392 1 1 1 QUA O15 O -0.964 -3.092 -4.457 1.00 . A A . 0 QUA O15 1 1
18 3393 1 1 1 QUA O16 O -6.068 -0.591 -0.906 1.00 . A A . 0 QUA O16 1 1
18 3394 1 1 2 ILE C C -5.749 -4.645 1.942 1.00 . A A . 1 ILE C 1 1
18 3395 1 1 2 ILE CA C -6.892 -4.256 1.011 1.00 . A A . 1 ILE CA 1 1
18 3396 1 1 2 ILE CB C -8.083 -5.209 1.246 1.00 . A A . 1 ILE CB 1 1
18 3397 1 1 2 ILE CD1 C -8.813 -7.646 1.040 1.00 . A A . 1 ILE CD1 1 1
18 3398 1 1 2 ILE CG1 C -7.786 -6.598 0.664 1.00 . A A . 1 ILE CG1 1 1
18 3399 1 1 2 ILE CG2 C -9.349 -4.626 0.631 1.00 . A A . 1 ILE CG2 1 1
18 3400 1 1 2 ILE H H -5.513 -4.577 -0.455 1.00 . A A . 1 ILE H 1 1
18 3401 1 1 2 ILE HA H -7.208 -3.250 1.248 1.00 . A A . 1 ILE HA 1 1
18 3402 1 1 2 ILE HB H -8.240 -5.298 2.310 1.00 . A A . 1 ILE HB 1 1
18 3403 1 1 2 ILE HD11 H -8.484 -8.612 0.689 1.00 . A A . 1 ILE HD11 1 1
18 3404 1 1 2 ILE HD12 H -9.761 -7.402 0.585 1.00 . A A . 1 ILE HD12 1 1
18 3405 1 1 2 ILE HD13 H -8.925 -7.671 2.114 1.00 . A A . 1 ILE HD13 1 1
18 3406 1 1 2 ILE HG12 H -7.761 -6.532 -0.412 1.00 . A A . 1 ILE HG12 1 1
18 3407 1 1 2 ILE HG13 H -6.825 -6.934 1.022 1.00 . A A . 1 ILE HG13 1 1
18 3408 1 1 2 ILE HG21 H -9.513 -3.632 1.020 1.00 . A A . 1 ILE HG21 1 1
18 3409 1 1 2 ILE HG22 H -10.193 -5.252 0.877 1.00 . A A . 1 ILE HG22 1 1
18 3410 1 1 2 ILE HG23 H -9.239 -4.577 -0.443 1.00 . A A . 1 ILE HG23 1 1
18 3411 1 1 2 ILE N N -6.446 -4.280 -0.414 1.00 . A A . 1 ILE N 1 1
18 3412 1 1 2 ILE O O -5.771 -4.349 3.137 1.00 . A A . 1 ILE O 1 1
18 3413 1 1 3 ALA C C -2.421 -6.017 1.159 1.00 . A A . 2 ALA C 1 1
18 3414 1 1 3 ALA CA C -3.568 -5.721 2.115 1.00 . A A . 2 ALA CA 1 1
18 3415 1 1 3 ALA CB C -3.867 -6.935 2.979 1.00 . A A . 2 ALA CB 1 1
18 3416 1 1 3 ALA H H -4.803 -5.528 0.427 1.00 . A A . 2 ALA H 1 1
18 3417 1 1 3 ALA HA H -3.287 -4.904 2.756 1.00 . A A . 2 ALA HA 1 1
18 3418 1 1 3 ALA HB1 H -2.982 -7.205 3.535 1.00 . A A . 2 ALA HB1 1 1
18 3419 1 1 3 ALA HB2 H -4.162 -7.760 2.348 1.00 . A A . 2 ALA HB2 1 1
18 3420 1 1 3 ALA HB3 H -4.668 -6.700 3.665 1.00 . A A . 2 ALA HB3 1 1
18 3421 1 1 3 ALA N N -4.749 -5.313 1.375 1.00 . A A . 2 ALA N 1 1
18 3422 1 1 3 ALA O O -2.557 -6.840 0.254 1.00 . A A . 2 ALA O 1 1
18 3423 1 1 4 DHA C C 0.820 -4.286 0.886 1.00 . A A . 3 DHA C 1 1
18 3424 1 1 4 DHA CA C -0.132 -5.285 0.484 1.00 . A A . 3 DHA CA 1 1
18 3425 1 1 4 DHA CB C 0.089 -6.045 -0.574 1.00 . A A . 3 DHA CB 1 1
18 3426 1 1 4 DHA H H -1.243 -4.824 2.204 1.00 . A A . 3 DHA H 1 1
18 3427 1 1 4 DHA HB1 H -0.617 -6.795 -0.854 1.00 . A A . 3 DHA HB1 1 1
18 3428 1 1 4 DHA HB2 H 0.993 -5.916 -1.150 1.00 . A A . 3 DHA HB2 1 1
18 3429 1 1 4 DHA N N -1.296 -5.341 1.374 1.00 . A A . 3 DHA N 1 1
18 3430 1 1 4 DHA O O 0.571 -3.636 1.901 1.00 . A A . 3 DHA O 1 1
18 3431 1 1 5 ALA C C 3.511 -2.381 -0.539 1.00 . A A . 4 ALA C 1 1
18 3432 1 1 5 ALA CA C 2.984 -3.273 0.576 1.00 . A A . 4 ALA CA 1 1
18 3433 1 1 5 ALA CB C 4.044 -4.220 1.091 1.00 . A A . 4 ALA CB 1 1
18 3434 1 1 5 ALA H H 1.885 -4.437 -0.788 1.00 . A A . 4 ALA H 1 1
18 3435 1 1 5 ALA HA H 2.652 -2.656 1.398 1.00 . A A . 4 ALA HA 1 1
18 3436 1 1 5 ALA HB1 H 3.554 -5.084 1.525 1.00 . A A . 4 ALA HB1 1 1
18 3437 1 1 5 ALA HB2 H 4.641 -3.724 1.841 1.00 . A A . 4 ALA HB2 1 1
18 3438 1 1 5 ALA HB3 H 4.672 -4.537 0.274 1.00 . A A . 4 ALA HB3 1 1
18 3439 1 1 5 ALA N N 1.866 -4.062 0.118 1.00 . A A . 4 ALA N 1 1
18 3440 1 1 5 ALA O O 4.041 -2.871 -1.537 1.00 . A A . 4 ALA O 1 1
18 3441 1 1 6 SER C C 2.661 -0.211 -2.530 1.00 . A A . 5 SER C 1 1
18 3442 1 1 6 SER CA C 3.632 -0.082 -1.460 1.00 . A A . 5 SER CA 1 1
18 3443 1 1 6 SER CB C 5.088 -0.205 -1.977 1.00 . A A . 5 SER CB 1 1
18 3444 1 1 6 SER H H 3.056 -0.742 0.517 1.00 . A A . 5 SER H 1 1
18 3445 1 1 6 SER HB2 H 5.212 -1.144 -2.494 1.00 . A A . 5 SER HB2 1 1
18 3446 1 1 6 SER HB3 H 5.299 0.608 -2.656 1.00 . A A . 5 SER HB3 1 1
18 3447 1 1 6 SER N N 3.356 -1.067 -0.357 1.00 . A A . 5 SER N 1 1
18 3448 1 1 7 . C C -0.421 0.640 -4.096 1.00 . A A . 6 BB9 C 1 1
18 3449 1 1 7 . CA C 0.864 0.074 -3.754 1.00 . A A . 6 BB9 CA 1 1
18 3450 1 1 7 . CB C 1.523 -0.904 -4.557 1.00 . A A . 6 BB9 CB 1 1
18 3451 1 1 7 . HB H 1.156 -1.315 -5.479 1.00 . A A . 6 BB9 HB 1 1
18 3452 1 1 7 . N N 1.541 0.421 -2.642 1.00 . A A . 6 BB9 N 1 1
18 3453 1 1 7 . O O -1.092 0.318 -5.077 1.00 . A A . 6 BB9 O 1 1
18 3454 1 1 7 . SG S 2.976 -1.308 -3.820 1.00 . A A . 6 BB9 SG 1 1
18 3455 1 1 8 THR C C -2.118 3.630 -2.944 1.00 . A A . 7 THR C 1 1
18 3456 1 1 8 THR CA C -2.146 2.134 -3.244 1.00 . A A . 7 THR CA 1 1
18 3457 1 1 8 THR CB C -3.041 1.380 -2.227 1.00 . A A . 7 THR CB 1 1
18 3458 1 1 8 THR CG2 C -3.148 2.097 -0.884 1.00 . A A . 7 THR CG2 1 1
18 3459 1 1 8 THR H H -0.145 1.941 -2.602 1.00 . A A . 7 THR H 1 1
18 3460 1 1 8 THR HA H -2.560 1.989 -4.232 1.00 . A A . 7 THR HA 1 1
18 3461 1 1 8 THR HB H -2.599 0.408 -2.058 1.00 . A A . 7 THR HB 1 1
18 3462 1 1 8 THR HG1 H -5.000 1.594 -2.177 1.00 . A A . 7 THR HG1 1 1
18 3463 1 1 8 THR HG21 H -3.568 1.424 -0.151 1.00 . A A . 7 THR HG21 1 1
18 3464 1 1 8 THR HG22 H -3.789 2.960 -0.983 1.00 . A A . 7 THR HG22 1 1
18 3465 1 1 8 THR HG23 H -2.169 2.411 -0.562 1.00 . A A . 7 THR HG23 1 1
18 3466 1 1 8 THR N N -0.798 1.588 -3.240 1.00 . A A . 7 THR N 1 1
18 3467 1 1 8 THR O O -1.093 4.168 -2.524 1.00 . A A . 7 THR O 1 1
18 3468 1 1 8 THR OG1 O -4.354 1.205 -2.771 1.00 . A A . 7 THR OG1 1 1
18 3469 1 1 9 DBU C C -4.297 6.253 -2.021 1.00 . A A . 8 DBU C 1 1
18 3470 1 1 9 DBU CA C -3.390 5.753 -3.069 1.00 . A A . 8 DBU CA 1 1
18 3471 1 1 9 DBU CB C -2.775 6.620 -3.850 1.00 . A A . 8 DBU CB 1 1
18 3472 1 1 9 DBU CG C -1.808 6.210 -4.974 1.00 . A A . 8 DBU CG 1 1
18 3473 1 1 9 DBU HG1 H -2.356 5.692 -5.747 1.00 . A A . 8 DBU HG1 1 1
18 3474 1 1 9 DBU HG2 H -1.047 5.556 -4.572 1.00 . A A . 8 DBU HG2 1 1
18 3475 1 1 9 DBU HG3 H -1.344 7.092 -5.389 1.00 . A A . 8 DBU HG3 1 1
18 3476 1 1 9 DBU N N -3.244 4.299 -3.162 1.00 . A A . 8 DBU N 1 1
18 3477 1 1 10 . C C -6.066 5.608 1.020 1.00 . A A . 9 DCY C 1 1
18 3478 1 1 10 . CA C -5.800 6.268 -0.317 1.00 . A A . 9 DCY CA 1 1
18 3479 1 1 10 . CB C -5.101 7.603 -0.125 1.00 . A A . 9 DCY CB 1 1
18 3480 1 1 10 . HA H -6.738 6.463 -0.803 1.00 . A A . 9 DCY HA 1 1
18 3481 1 1 10 . HB2 H -5.806 8.358 0.211 1.00 . A A . 9 DCY HB2 1 1
18 3482 1 1 10 . HB3 H -4.272 7.513 0.553 1.00 . A A . 9 DCY HB3 1 1
18 3483 1 1 10 . N N -4.987 5.473 -1.238 1.00 . A A . 9 DCY N 1 1
18 3484 1 1 10 . O O -6.745 6.220 1.843 1.00 . A A . 9 DCY O 1 1
18 3485 1 1 10 . SG S -4.492 7.960 -1.769 1.00 . A A . 9 DCY SG 1 1
18 3486 1 1 11 . C C -4.638 3.538 3.340 1.00 . A A . 10 TS9 C 1 1
18 3487 1 1 11 . CA C -5.869 3.658 2.465 1.00 . A A . 10 TS9 CA 1 1
18 3488 1 1 11 . CB C -6.464 2.246 2.133 1.00 . A A . 10 TS9 CB 1 1
18 3489 1 1 11 . CD1 C -8.124 1.179 0.421 1.00 . A A . 10 TS9 CD1 1 1
18 3490 1 1 11 . CG1 C -7.285 2.388 0.808 1.00 . A A . 10 TS9 CG1 1 1
18 3491 1 1 11 . CG2 C -7.329 1.768 3.254 1.00 . A A . 10 TS9 CG2 1 1
18 3492 1 1 11 . H H -4.950 4.002 0.585 1.00 . A A . 10 TS9 H 1 1
18 3493 1 1 11 . HA H -6.606 4.226 3.009 1.00 . A A . 10 TS9 HA 1 1
18 3494 1 1 11 . HD11 H -9.024 1.161 1.018 1.00 . A A . 10 TS9 HD11 1 1
18 3495 1 1 11 . HD12 H -7.558 0.278 0.599 1.00 . A A . 10 TS9 HD12 1 1
18 3496 1 1 11 . HD13 H -8.384 1.243 -0.624 1.00 . A A . 10 TS9 HD13 1 1
18 3497 1 1 11 . HD2 H -8.995 3.218 1.341 1.00 . A A . 10 TS9 HD2 1 1
18 3498 1 1 11 . HG1 H -6.606 2.598 -0.005 1.00 . A A . 10 TS9 HG1 1 1
18 3499 1 1 11 . HG21 H -6.787 1.841 4.185 1.00 . A A . 10 TS9 HG21 1 1
18 3500 1 1 11 . HG22 H -7.605 0.737 3.082 1.00 . A A . 10 TS9 HG22 1 1
18 3501 1 1 11 . HG23 H -8.219 2.376 3.309 1.00 . A A . 10 TS9 HG23 1 1
18 3502 1 1 11 . HG3 H -5.163 1.332 0.990 1.00 . A A . 10 TS9 HG3 1 1
18 3503 1 1 11 . N N -5.552 4.401 1.247 1.00 . A A . 10 TS9 N 1 1
18 3504 1 1 11 . OD2 O -8.152 3.516 0.992 1.00 . A A . 10 TS9 OD2 1 1
18 3505 1 1 11 . OG3 O -5.406 1.329 1.919 1.00 . A A . 10 TS9 OG3 1 1
18 3506 1 1 12 . C C -1.376 2.282 4.004 1.00 . A A . 11 BB9 C 1 1
18 3507 1 1 12 . CA C -2.661 2.947 4.045 1.00 . A A . 11 BB9 CA 1 1
18 3508 1 1 12 . CB C -3.061 3.764 5.145 1.00 . A A . 11 BB9 CB 1 1
18 3509 1 1 12 . HB H -2.480 3.964 6.020 1.00 . A A . 11 BB9 HB 1 1
18 3510 1 1 12 . N N -3.579 2.854 3.062 1.00 . A A . 11 BB9 N 1 1
18 3511 1 1 12 . O O -0.516 2.381 4.880 1.00 . A A . 11 BB9 O 1 1
18 3512 1 1 12 . SG S -4.598 4.361 4.844 1.00 . A A . 11 BB9 SG 1 1
18 3513 1 1 13 THR C C 0.752 1.380 1.463 1.00 . A A . 12 THR C 1 1
18 3514 1 1 13 THR CA C 0.029 0.802 2.678 1.00 . A A . 12 THR CA 1 1
18 3515 1 1 13 THR CB C -0.222 -0.711 2.521 1.00 . A A . 12 THR CB 1 1
18 3516 1 1 13 THR CG2 C -0.802 -1.296 3.798 1.00 . A A . 12 THR CG2 1 1
18 3517 1 1 13 THR H H -1.954 1.449 2.273 1.00 . A A . 12 THR H 1 1
18 3518 1 1 13 THR HA H 0.656 0.934 3.547 1.00 . A A . 12 THR HA 1 1
18 3519 1 1 13 THR HB H 0.710 -1.211 2.298 1.00 . A A . 12 THR HB 1 1
18 3520 1 1 13 THR HG21 H -1.638 -0.692 4.123 1.00 . A A . 12 THR HG21 1 1
18 3521 1 1 13 THR HG22 H -0.043 -1.304 4.567 1.00 . A A . 12 THR HG22 1 1
18 3522 1 1 13 THR HG23 H -1.137 -2.305 3.612 1.00 . A A . 12 THR HG23 1 1
18 3523 1 1 13 THR N N -1.216 1.527 2.920 1.00 . A A . 12 THR N 1 1
18 3524 1 1 13 THR OG1 O -1.218 -0.971 1.452 1.00 . A A . 12 THR OG1 1 1
18 3525 1 1 14 . C C 3.561 1.324 -0.778 1.00 . A A . 13 BB9 C 1 1
18 3526 1 1 14 . CA C 2.271 1.668 -0.088 1.00 . A A . 13 BB9 CA 1 1
18 3527 1 1 14 . CB C 1.374 2.718 -0.455 1.00 . A A . 13 BB9 CB 1 1
18 3528 1 1 14 . HB H 1.506 3.401 -1.282 1.00 . A A . 13 BB9 HB 1 1
18 3529 1 1 14 . N N 1.877 0.952 0.990 1.00 . A A . 13 BB9 N 1 1
18 3530 1 1 14 . SG S 0.077 2.715 0.617 1.00 . A A . 13 BB9 SG 1 1
18 3531 1 1 15 . C C 6.771 1.298 1.186 1.00 . A A . 14 DSN C 1 1
18 3532 1 1 15 . CA C 5.941 1.210 -0.093 1.00 . A A . 14 DSN CA 1 1
18 3533 1 1 15 . CB C 6.064 -0.139 -0.810 1.00 . A A . 14 DSN CB 1 1
18 3534 1 1 15 . H H 4.471 2.330 0.718 1.00 . A A . 14 DSN H 1 1
18 3535 1 1 15 . HA H 6.239 1.997 -0.768 1.00 . A A . 14 DSN HA 1 1
18 3536 1 1 15 . HB2 H 5.840 -0.937 -0.119 1.00 . A A . 14 DSN HB2 1 1
18 3537 1 1 15 . HB3 H 7.069 -0.256 -1.187 1.00 . A A . 14 DSN HB3 1 1
18 3538 1 1 15 . N N 4.545 1.443 0.309 1.00 . A A . 14 DSN N 1 1
18 3539 1 1 16 . C C 9.928 1.429 2.840 1.00 . A A . 15 BB9 C 1 1
18 3540 1 1 16 . CA C 8.519 1.396 2.502 1.00 . A A . 15 BB9 CA 1 1
18 3541 1 1 16 . CB C 7.490 1.450 3.495 1.00 . A A . 15 BB9 CB 1 1
18 3542 1 1 16 . HB H 7.646 1.519 4.561 1.00 . A A . 15 BB9 HB 1 1
18 3543 1 1 16 . N N 8.063 1.312 1.232 1.00 . A A . 15 BB9 N 1 1
18 3544 1 1 16 . O O 10.363 1.496 3.989 1.00 . A A . 15 BB9 O 1 1
18 3545 1 1 16 . SG S 5.997 1.388 2.720 1.00 . A A . 15 BB9 SG 1 1
18 3546 1 1 17 DHA C C 12.747 1.233 0.415 1.00 . A A . 16 DHA C 1 1
18 3547 1 1 17 DHA CA C 12.187 1.413 1.745 1.00 . A A . 16 DHA CA 1 1
18 3548 1 1 17 DHA CB C 12.970 1.586 2.801 1.00 . A A . 16 DHA CB 1 1
18 3549 1 1 17 DHA H H 10.258 1.308 0.894 1.00 . A A . 16 DHA H 1 1
18 3550 1 1 17 DHA HB1 H 12.540 1.718 3.781 1.00 . A A . 16 DHA HB1 1 1
18 3551 1 1 17 DHA HB2 H 14.043 1.594 2.681 1.00 . A A . 16 DHA HB2 1 1
18 3552 1 1 17 DHA N N 10.712 1.379 1.760 1.00 . A A . 16 DHA N 1 1
18 3553 1 1 17 DHA O O 11.951 1.081 -0.510 1.00 . A A . 16 DHA O 1 1
18 3554 1 1 18 DHA C C 16.244 0.993 -0.841 1.00 . A A . 17 DHA C 1 1
18 3555 1 1 18 DHA CA C 14.804 1.080 -1.018 1.00 . A A . 17 DHA CA 1 1
18 3556 1 1 18 DHA CB C 14.257 1.020 -2.223 1.00 . A A . 17 DHA CB 1 1
18 3557 1 1 18 DHA H H 14.612 1.336 1.068 1.00 . A A . 17 DHA H 1 1
18 3558 1 1 18 DHA HB1 H 13.188 1.085 -2.338 1.00 . A A . 17 DHA HB1 1 1
18 3559 1 1 18 DHA HB2 H 14.886 0.905 -3.094 1.00 . A A . 17 DHA HB2 1 1
18 3560 1 1 18 DHA N N 14.075 1.233 0.256 1.00 . A A . 17 DHA N 1 1
18 3561 1 1 18 DHA O O 16.681 1.055 0.308 1.00 . A A . 17 DHA O 1 1
18 3562 1 1 19 NH2 HN1 H 18.001 0.794 -1.779 1.00 . A A . 18 NH2 HN1 1 1
18 3563 1 1 19 NH2 HN2 H 16.631 0.808 -2.796 1.00 . A A . 18 NH2 HN2 1 1
18 3564 1 1 19 NH2 N N 17.031 0.852 -1.904 1.00 . A A . 18 NH2 N 1 1
19 3565 1 1 1 QUA C10 C -3.987 -2.682 -2.250 1.00 . A A . 0 QUA C10 1 1
19 3566 1 1 1 QUA C11 C -0.788 -1.445 0.245 1.00 . A A . 0 QUA C11 1 1
19 3567 1 1 1 QUA C13 C -2.346 -3.502 -4.029 1.00 . A A . 0 QUA C13 1 1
19 3568 1 1 1 QUA C14 C -2.422 -5.018 -3.924 1.00 . A A . 0 QUA C14 1 1
19 3569 1 1 1 QUA C2 C -1.934 -1.873 -0.618 1.00 . A A . 0 QUA C2 1 1
19 3570 1 1 1 QUA C3 C -1.624 -2.452 -1.841 1.00 . A A . 0 QUA C3 1 1
19 3571 1 1 1 QUA C4 C -2.663 -2.866 -2.677 1.00 . A A . 0 QUA C4 1 1
19 3572 1 1 1 QUA C5 C -5.148 -3.090 -3.060 1.00 . A A . 0 QUA C5 1 1
19 3573 1 1 1 QUA C6 C -6.332 -3.217 -2.541 1.00 . A A . 0 QUA C6 1 1
19 3574 1 1 1 QUA C7 C -6.597 -2.955 -1.053 1.00 . A A . 0 QUA C7 1 1
19 3575 1 1 1 QUA C8 C -5.619 -1.878 -0.502 1.00 . A A . 0 QUA C8 1 1
19 3576 1 1 1 QUA C9 C -4.199 -2.097 -1.011 1.00 . A A . 0 QUA C9 1 1
19 3577 1 1 1 QUA H13 H -3.069 -3.176 -4.759 1.00 . A A . 0 QUA H13 1 1
19 3578 1 1 1 QUA H141 H -3.416 -5.308 -3.614 1.00 . A A . 0 QUA H141 1 1
19 3579 1 1 1 QUA H142 H -1.703 -5.365 -3.197 1.00 . A A . 0 QUA H142 1 1
19 3580 1 1 1 QUA H143 H -2.202 -5.455 -4.886 1.00 . A A . 0 QUA H143 1 1
19 3581 1 1 1 QUA H15 H -1.096 -2.792 -5.381 1.00 . A A . 0 QUA H15 1 1
19 3582 1 1 1 QUA H16 H -7.026 -0.623 -1.083 1.00 . A A . 0 QUA H16 1 1
19 3583 1 1 1 QUA HC3 H -0.594 -2.581 -2.141 1.00 . A A . 0 QUA HC3 1 1
19 3584 1 1 1 QUA HC5 H -5.015 -3.287 -4.113 1.00 . A A . 0 QUA HC5 1 1
19 3585 1 1 1 QUA HC6 H -7.153 -3.517 -3.174 1.00 . A A . 0 QUA HC6 1 1
19 3586 1 1 1 QUA HC71 H -7.610 -2.611 -0.920 1.00 . A A . 0 QUA HC71 1 1
19 3587 1 1 1 QUA HC8 H -5.625 -1.935 0.576 1.00 . A A . 0 QUA HC8 1 1
19 3588 1 1 1 QUA N1 N -3.207 -1.683 -0.177 1.00 . A A . 0 QUA N1 1 1
19 3589 1 1 1 QUA O12 O 0.389 -1.519 -0.110 1.00 . A A . 0 QUA O12 1 1
19 3590 1 1 1 QUA O15 O -1.039 -3.124 -4.481 1.00 . A A . 0 QUA O15 1 1
19 3591 1 1 1 QUA O16 O -6.087 -0.581 -0.886 1.00 . A A . 0 QUA O16 1 1
19 3592 1 1 2 ILE C C -5.751 -4.690 1.994 1.00 . A A . 1 ILE C 1 1
19 3593 1 1 2 ILE CA C -6.883 -4.253 1.067 1.00 . A A . 1 ILE CA 1 1
19 3594 1 1 2 ILE CB C -8.108 -5.168 1.287 1.00 . A A . 1 ILE CB 1 1
19 3595 1 1 2 ILE CD1 C -8.965 -7.556 0.960 1.00 . A A . 1 ILE CD1 1 1
19 3596 1 1 2 ILE CG1 C -7.843 -6.568 0.712 1.00 . A A . 1 ILE CG1 1 1
19 3597 1 1 2 ILE CG2 C -9.345 -4.546 0.652 1.00 . A A . 1 ILE CG2 1 1
19 3598 1 1 2 ILE H H -5.502 -4.550 -0.403 1.00 . A A . 1 ILE H 1 1
19 3599 1 1 2 ILE HA H -7.166 -3.240 1.318 1.00 . A A . 1 ILE HA 1 1
19 3600 1 1 2 ILE HB H -8.283 -5.250 2.349 1.00 . A A . 1 ILE HB 1 1
19 3601 1 1 2 ILE HD11 H -9.227 -7.547 2.007 1.00 . A A . 1 ILE HD11 1 1
19 3602 1 1 2 ILE HD12 H -8.641 -8.546 0.679 1.00 . A A . 1 ILE HD12 1 1
19 3603 1 1 2 ILE HD13 H -9.827 -7.280 0.370 1.00 . A A . 1 ILE HD13 1 1
19 3604 1 1 2 ILE HG12 H -7.704 -6.489 -0.356 1.00 . A A . 1 ILE HG12 1 1
19 3605 1 1 2 ILE HG13 H -6.945 -6.969 1.157 1.00 . A A . 1 ILE HG13 1 1
19 3606 1 1 2 ILE HG21 H -9.441 -3.522 0.981 1.00 . A A . 1 ILE HG21 1 1
19 3607 1 1 2 ILE HG22 H -10.221 -5.103 0.948 1.00 . A A . 1 ILE HG22 1 1
19 3608 1 1 2 ILE HG23 H -9.248 -4.571 -0.423 1.00 . A A . 1 ILE HG23 1 1
19 3609 1 1 2 ILE N N -6.441 -4.272 -0.359 1.00 . A A . 1 ILE N 1 1
19 3610 1 1 2 ILE O O -5.812 -4.492 3.207 1.00 . A A . 1 ILE O 1 1
19 3611 1 1 3 ALA C C -2.392 -6.002 1.187 1.00 . A A . 2 ALA C 1 1
19 3612 1 1 3 ALA CA C -3.541 -5.712 2.143 1.00 . A A . 2 ALA CA 1 1
19 3613 1 1 3 ALA CB C -3.851 -6.936 2.990 1.00 . A A . 2 ALA CB 1 1
19 3614 1 1 3 ALA H H -4.742 -5.429 0.440 1.00 . A A . 2 ALA H 1 1
19 3615 1 1 3 ALA HA H -3.255 -4.906 2.796 1.00 . A A . 2 ALA HA 1 1
19 3616 1 1 3 ALA HB1 H -2.968 -7.226 3.540 1.00 . A A . 2 ALA HB1 1 1
19 3617 1 1 3 ALA HB2 H -4.159 -7.749 2.349 1.00 . A A . 2 ALA HB2 1 1
19 3618 1 1 3 ALA HB3 H -4.646 -6.703 3.683 1.00 . A A . 2 ALA HB3 1 1
19 3619 1 1 3 ALA N N -4.717 -5.284 1.403 1.00 . A A . 2 ALA N 1 1
19 3620 1 1 3 ALA O O -2.535 -6.797 0.258 1.00 . A A . 2 ALA O 1 1
19 3621 1 1 4 DHA C C 0.848 -4.267 0.938 1.00 . A A . 3 DHA C 1 1
19 3622 1 1 4 DHA CA C -0.093 -5.281 0.541 1.00 . A A . 3 DHA CA 1 1
19 3623 1 1 4 DHA CB C 0.140 -6.042 -0.514 1.00 . A A . 3 DHA CB 1 1
19 3624 1 1 4 DHA H H -1.199 -4.861 2.274 1.00 . A A . 3 DHA H 1 1
19 3625 1 1 4 DHA HB1 H -0.557 -6.802 -0.793 1.00 . A A . 3 DHA HB1 1 1
19 3626 1 1 4 DHA HB2 H 1.042 -5.903 -1.091 1.00 . A A . 3 DHA HB2 1 1
19 3627 1 1 4 DHA N N -1.256 -5.351 1.429 1.00 . A A . 3 DHA N 1 1
19 3628 1 1 4 DHA O O 0.593 -3.618 1.951 1.00 . A A . 3 DHA O 1 1
19 3629 1 1 5 ALA C C 3.523 -2.343 -0.514 1.00 . A A . 4 ALA C 1 1
19 3630 1 1 5 ALA CA C 2.999 -3.226 0.612 1.00 . A A . 4 ALA CA 1 1
19 3631 1 1 5 ALA CB C 4.066 -4.162 1.134 1.00 . A A . 4 ALA CB 1 1
19 3632 1 1 5 ALA H H 1.892 -4.384 -0.751 1.00 . A A . 4 ALA H 1 1
19 3633 1 1 5 ALA HA H 2.666 -2.601 1.427 1.00 . A A . 4 ALA HA 1 1
19 3634 1 1 5 ALA HB1 H 3.584 -5.043 1.543 1.00 . A A . 4 ALA HB1 1 1
19 3635 1 1 5 ALA HB2 H 4.638 -3.667 1.904 1.00 . A A . 4 ALA HB2 1 1
19 3636 1 1 5 ALA HB3 H 4.718 -4.454 0.325 1.00 . A A . 4 ALA HB3 1 1
19 3637 1 1 5 ALA N N 1.884 -4.023 0.159 1.00 . A A . 4 ALA N 1 1
19 3638 1 1 5 ALA O O 4.052 -2.842 -1.507 1.00 . A A . 4 ALA O 1 1
19 3639 1 1 6 SER C C 2.650 -0.220 -2.537 1.00 . A A . 5 SER C 1 1
19 3640 1 1 6 SER CA C 3.621 -0.059 -1.475 1.00 . A A . 5 SER CA 1 1
19 3641 1 1 6 SER CB C 5.075 -0.171 -2.003 1.00 . A A . 5 SER CB 1 1
19 3642 1 1 6 SER H H 3.081 -0.688 0.525 1.00 . A A . 5 SER H 1 1
19 3643 1 1 6 SER HB2 H 5.212 -1.124 -2.491 1.00 . A A . 5 SER HB2 1 1
19 3644 1 1 6 SER HB3 H 5.262 0.623 -2.711 1.00 . A A . 5 SER HB3 1 1
19 3645 1 1 6 SER N N 3.366 -1.025 -0.350 1.00 . A A . 5 SER N 1 1
19 3646 1 1 7 . C C -0.430 0.593 -4.107 1.00 . A A . 6 BB9 C 1 1
19 3647 1 1 7 . CA C 0.853 0.031 -3.760 1.00 . A A . 6 BB9 CA 1 1
19 3648 1 1 7 . CB C 1.505 -0.970 -4.541 1.00 . A A . 6 BB9 CB 1 1
19 3649 1 1 7 . HB H 1.135 -1.405 -5.450 1.00 . A A . 6 BB9 HB 1 1
19 3650 1 1 7 . N N 1.532 0.408 -2.663 1.00 . A A . 6 BB9 N 1 1
19 3651 1 1 7 . O O -1.109 0.258 -5.077 1.00 . A A . 6 BB9 O 1 1
19 3652 1 1 7 . SG S 2.960 -1.354 -3.797 1.00 . A A . 6 BB9 SG 1 1
19 3653 1 1 8 THR C C -2.062 3.608 -2.891 1.00 . A A . 7 THR C 1 1
19 3654 1 1 8 THR CA C -2.121 2.130 -3.271 1.00 . A A . 7 THR CA 1 1
19 3655 1 1 8 THR CB C -3.057 1.347 -2.318 1.00 . A A . 7 THR CB 1 1
19 3656 1 1 8 THR CG2 C -3.135 1.967 -0.925 1.00 . A A . 7 THR CG2 1 1
19 3657 1 1 8 THR H H -0.134 1.886 -2.613 1.00 . A A . 7 THR H 1 1
19 3658 1 1 8 THR HA H -2.512 2.046 -4.276 1.00 . A A . 7 THR HA 1 1
19 3659 1 1 8 THR HB H -2.660 0.346 -2.219 1.00 . A A . 7 THR HB 1 1
19 3660 1 1 8 THR HG1 H -4.448 0.489 -3.420 1.00 . A A . 7 THR HG1 1 1
19 3661 1 1 8 THR HG21 H -3.576 1.257 -0.242 1.00 . A A . 7 THR HG21 1 1
19 3662 1 1 8 THR HG22 H -3.746 2.858 -0.960 1.00 . A A . 7 THR HG22 1 1
19 3663 1 1 8 THR HG23 H -2.145 2.223 -0.588 1.00 . A A . 7 THR HG23 1 1
19 3664 1 1 8 THR N N -0.790 1.551 -3.259 1.00 . A A . 7 THR N 1 1
19 3665 1 1 8 THR O O -1.054 4.081 -2.366 1.00 . A A . 7 THR O 1 1
19 3666 1 1 8 THR OG1 O -4.374 1.275 -2.875 1.00 . A A . 7 THR OG1 1 1
19 3667 1 1 9 DBU C C -4.147 6.284 -1.962 1.00 . A A . 8 DBU C 1 1
19 3668 1 1 9 DBU CA C -3.231 5.788 -3.005 1.00 . A A . 8 DBU CA 1 1
19 3669 1 1 9 DBU CB C -2.560 6.660 -3.733 1.00 . A A . 8 DBU CB 1 1
19 3670 1 1 9 DBU CG C -1.579 6.255 -4.846 1.00 . A A . 8 DBU CG 1 1
19 3671 1 1 9 DBU HG1 H -0.831 5.587 -4.441 1.00 . A A . 8 DBU HG1 1 1
19 3672 1 1 9 DBU HG2 H -1.098 7.137 -5.241 1.00 . A A . 8 DBU HG2 1 1
19 3673 1 1 9 DBU HG3 H -2.119 5.755 -5.637 1.00 . A A . 8 DBU HG3 1 1
19 3674 1 1 9 DBU N N -3.141 4.334 -3.156 1.00 . A A . 8 DBU N 1 1
19 3675 1 1 10 . C C -6.023 5.614 1.011 1.00 . A A . 9 DCY C 1 1
19 3676 1 1 10 . CA C -5.691 6.302 -0.294 1.00 . A A . 9 DCY CA 1 1
19 3677 1 1 10 . CB C -4.945 7.601 -0.042 1.00 . A A . 9 DCY CB 1 1
19 3678 1 1 10 . HA H -6.605 6.549 -0.800 1.00 . A A . 9 DCY HA 1 1
19 3679 1 1 10 . HB2 H -5.628 8.369 0.308 1.00 . A A . 9 DCY HB2 1 1
19 3680 1 1 10 . HB3 H -4.134 7.456 0.648 1.00 . A A . 9 DCY HB3 1 1
19 3681 1 1 10 . N N -4.884 5.505 -1.221 1.00 . A A . 9 DCY N 1 1
19 3682 1 1 10 . O O -6.744 6.208 1.812 1.00 . A A . 9 DCY O 1 1
19 3683 1 1 10 . SG S -4.291 7.988 -1.659 1.00 . A A . 9 DCY SG 1 1
19 3684 1 1 11 . C C -4.682 3.469 3.335 1.00 . A A . 10 TS9 C 1 1
19 3685 1 1 11 . CA C -5.891 3.640 2.434 1.00 . A A . 10 TS9 CA 1 1
19 3686 1 1 11 . CB C -6.518 2.254 2.056 1.00 . A A . 10 TS9 CB 1 1
19 3687 1 1 11 . CD1 C -8.149 1.268 0.267 1.00 . A A . 10 TS9 CD1 1 1
19 3688 1 1 11 . CG1 C -7.292 2.445 0.706 1.00 . A A . 10 TS9 CG1 1 1
19 3689 1 1 11 . CG2 C -7.431 1.777 3.138 1.00 . A A . 10 TS9 CG2 1 1
19 3690 1 1 11 . H H -4.899 4.008 0.594 1.00 . A A . 10 TS9 H 1 1
19 3691 1 1 11 . HA H -6.625 4.217 2.973 1.00 . A A . 10 TS9 HA 1 1
19 3692 1 1 11 . HD11 H -8.293 1.309 -0.802 1.00 . A A . 10 TS9 HD11 1 1
19 3693 1 1 11 . HD12 H -9.109 1.321 0.761 1.00 . A A . 10 TS9 HD12 1 1
19 3694 1 1 11 . HD13 H -7.659 0.345 0.532 1.00 . A A . 10 TS9 HD13 1 1
19 3695 1 1 11 . HD2 H -8.985 3.310 1.234 1.00 . A A . 10 TS9 HD2 1 1
19 3696 1 1 11 . HG1 H -6.581 2.654 -0.080 1.00 . A A . 10 TS9 HG1 1 1
19 3697 1 1 11 . HG21 H -8.306 2.408 3.176 1.00 . A A . 10 TS9 HG21 1 1
19 3698 1 1 11 . HG22 H -6.917 1.819 4.087 1.00 . A A . 10 TS9 HG22 1 1
19 3699 1 1 11 . HG23 H -7.730 0.759 2.937 1.00 . A A . 10 TS9 HG23 1 1
19 3700 1 1 11 . HG3 H -5.266 0.888 2.691 1.00 . A A . 10 TS9 HG3 1 1
19 3701 1 1 11 . N N -5.524 4.400 1.240 1.00 . A A . 10 TS9 N 1 1
19 3702 1 1 11 . OD2 O -8.135 3.590 0.888 1.00 . A A . 10 TS9 OD2 1 1
19 3703 1 1 11 . OG3 O -5.480 1.311 1.856 1.00 . A A . 10 TS9 OG3 1 1
19 3704 1 1 12 . C C -1.439 2.173 4.024 1.00 . A A . 11 BB9 C 1 1
19 3705 1 1 12 . CA C -2.724 2.836 4.062 1.00 . A A . 11 BB9 CA 1 1
19 3706 1 1 12 . CB C -3.155 3.596 5.192 1.00 . A A . 11 BB9 CB 1 1
19 3707 1 1 12 . HB H -2.599 3.749 6.092 1.00 . A A . 11 BB9 HB 1 1
19 3708 1 1 12 . N N -3.616 2.796 3.050 1.00 . A A . 11 BB9 N 1 1
19 3709 1 1 12 . O O -0.608 2.216 4.932 1.00 . A A . 11 BB9 O 1 1
19 3710 1 1 12 . SG S -4.682 4.212 4.880 1.00 . A A . 11 BB9 SG 1 1
19 3711 1 1 13 THR C C 0.737 1.390 1.444 1.00 . A A . 12 THR C 1 1
19 3712 1 1 13 THR CA C 0.021 0.788 2.652 1.00 . A A . 12 THR CA 1 1
19 3713 1 1 13 THR CB C -0.201 -0.727 2.478 1.00 . A A . 12 THR CB 1 1
19 3714 1 1 13 THR CG2 C -0.745 -1.345 3.755 1.00 . A A . 12 THR CG2 1 1
19 3715 1 1 13 THR H H -1.956 1.446 2.226 1.00 . A A . 12 THR H 1 1
19 3716 1 1 13 THR HA H 0.642 0.924 3.523 1.00 . A A . 12 THR HA 1 1
19 3717 1 1 13 THR HB H 0.738 -1.204 2.231 1.00 . A A . 12 THR HB 1 1
19 3718 1 1 13 THR HG21 H -0.956 -2.392 3.588 1.00 . A A . 12 THR HG21 1 1
19 3719 1 1 13 THR HG22 H -1.652 -0.836 4.045 1.00 . A A . 12 THR HG22 1 1
19 3720 1 1 13 THR HG23 H -0.011 -1.248 4.542 1.00 . A A . 12 THR HG23 1 1
19 3721 1 1 13 THR N N -1.239 1.487 2.899 1.00 . A A . 12 THR N 1 1
19 3722 1 1 13 THR OG1 O -1.210 -0.991 1.423 1.00 . A A . 12 THR OG1 1 1
19 3723 1 1 14 . C C 3.530 1.365 -0.824 1.00 . A A . 13 BB9 C 1 1
19 3724 1 1 14 . CA C 2.247 1.700 -0.114 1.00 . A A . 13 BB9 CA 1 1
19 3725 1 1 14 . CB C 1.354 2.765 -0.450 1.00 . A A . 13 BB9 CB 1 1
19 3726 1 1 14 . HB H 1.485 3.464 -1.263 1.00 . A A . 13 BB9 HB 1 1
19 3727 1 1 14 . N N 1.856 0.963 0.951 1.00 . A A . 13 BB9 N 1 1
19 3728 1 1 14 . SG S 0.066 2.747 0.632 1.00 . A A . 13 BB9 SG 1 1
19 3729 1 1 15 . C C 6.795 1.496 1.049 1.00 . A A . 14 DSN C 1 1
19 3730 1 1 15 . CA C 5.926 1.327 -0.195 1.00 . A A . 14 DSN CA 1 1
19 3731 1 1 15 . CB C 6.061 -0.047 -0.853 1.00 . A A . 14 DSN CB 1 1
19 3732 1 1 15 . H H 4.450 2.438 0.618 1.00 . A A . 14 DSN H 1 1
19 3733 1 1 15 . HA H 6.180 2.090 -0.917 1.00 . A A . 14 DSN HA 1 1
19 3734 1 1 15 . HB2 H 5.854 -0.818 -0.127 1.00 . A A . 14 DSN HB2 1 1
19 3735 1 1 15 . HB3 H 7.063 -0.166 -1.236 1.00 . A A . 14 DSN HB3 1 1
19 3736 1 1 15 . N N 4.536 1.539 0.235 1.00 . A A . 14 DSN N 1 1
19 3737 1 1 16 . C C 9.976 1.355 2.653 1.00 . A A . 15 BB9 C 1 1
19 3738 1 1 16 . CA C 8.573 1.515 2.328 1.00 . A A . 15 BB9 CA 1 1
19 3739 1 1 16 . CB C 7.603 1.931 3.291 1.00 . A A . 15 BB9 CB 1 1
19 3740 1 1 16 . HB H 7.800 2.162 4.327 1.00 . A A . 15 BB9 HB 1 1
19 3741 1 1 16 . N N 8.070 1.287 1.095 1.00 . A A . 15 BB9 N 1 1
19 3742 1 1 16 . O O 10.458 1.557 3.766 1.00 . A A . 15 BB9 O 1 1
19 3743 1 1 16 . SG S 6.096 1.999 2.538 1.00 . A A . 15 BB9 SG 1 1
19 3744 1 1 17 DHA C C 12.635 0.314 0.263 1.00 . A A . 16 DHA C 1 1
19 3745 1 1 17 DHA CA C 12.153 0.710 1.575 1.00 . A A . 16 DHA CA 1 1
19 3746 1 1 17 DHA CB C 12.978 0.821 2.606 1.00 . A A . 16 DHA CB 1 1
19 3747 1 1 17 DHA H H 10.208 0.822 0.763 1.00 . A A . 16 DHA H 1 1
19 3748 1 1 17 DHA HB1 H 12.604 1.116 3.574 1.00 . A A . 16 DHA HB1 1 1
19 3749 1 1 17 DHA HB2 H 14.030 0.616 2.478 1.00 . A A . 16 DHA HB2 1 1
19 3750 1 1 17 DHA N N 10.698 0.958 1.601 1.00 . A A . 16 DHA N 1 1
19 3751 1 1 17 DHA O O 11.800 0.235 -0.637 1.00 . A A . 16 DHA O 1 1
19 3752 1 1 18 DHA C C 16.033 -0.413 -1.071 1.00 . A A . 17 DHA C 1 1
19 3753 1 1 18 DHA CA C 14.585 -0.346 -1.172 1.00 . A A . 17 DHA CA 1 1
19 3754 1 1 18 DHA CB C 13.964 -0.636 -2.307 1.00 . A A . 17 DHA CB 1 1
19 3755 1 1 18 DHA H H 14.514 0.181 0.869 1.00 . A A . 17 DHA H 1 1
19 3756 1 1 18 DHA HB1 H 12.890 -0.582 -2.368 1.00 . A A . 17 DHA HB1 1 1
19 3757 1 1 18 DHA HB2 H 14.537 -0.928 -3.174 1.00 . A A . 17 DHA HB2 1 1
19 3758 1 1 18 DHA N N 13.937 0.068 0.086 1.00 . A A . 17 DHA N 1 1
19 3759 1 1 18 DHA O O 16.540 -0.130 0.014 1.00 . A A . 17 DHA O 1 1
19 3760 1 1 19 NH2 HN1 H 17.727 -0.814 -2.058 1.00 . A A . 18 NH2 HN1 1 1
19 3761 1 1 19 NH2 HN2 H 16.295 -0.984 -2.971 1.00 . A A . 18 NH2 HN2 1 1
19 3762 1 1 19 NH2 N N 16.751 -0.770 -2.131 1.00 . A A . 18 NH2 N 1 1
20 3763 1 1 1 QUA C10 C -3.951 -2.782 -2.237 1.00 . A A . 0 QUA C10 1 1
20 3764 1 1 1 QUA C11 C -0.794 -1.471 0.274 1.00 . A A . 0 QUA C11 1 1
20 3765 1 1 1 QUA C13 C -2.278 -3.621 -3.977 1.00 . A A . 0 QUA C13 1 1
20 3766 1 1 1 QUA C14 C -2.325 -5.136 -3.832 1.00 . A A . 0 QUA C14 1 1
20 3767 1 1 1 QUA C2 C -1.928 -1.922 -0.594 1.00 . A A . 0 QUA C2 1 1
20 3768 1 1 1 QUA C3 C -1.597 -2.521 -1.803 1.00 . A A . 0 QUA C3 1 1
20 3769 1 1 1 QUA C4 C -2.620 -2.960 -2.644 1.00 . A A . 0 QUA C4 1 1
20 3770 1 1 1 QUA C5 C -5.099 -3.213 -3.054 1.00 . A A . 0 QUA C5 1 1
20 3771 1 1 1 QUA C6 C -6.288 -3.341 -2.550 1.00 . A A . 0 QUA C6 1 1
20 3772 1 1 1 QUA C7 C -6.577 -3.054 -1.071 1.00 . A A . 0 QUA C7 1 1
20 3773 1 1 1 QUA C8 C -5.614 -1.963 -0.525 1.00 . A A . 0 QUA C8 1 1
20 3774 1 1 1 QUA C9 C -4.185 -2.177 -1.013 1.00 . A A . 0 QUA C9 1 1
20 3775 1 1 1 QUA H13 H -3.001 -3.329 -4.722 1.00 . A A . 0 QUA H13 1 1
20 3776 1 1 1 QUA H141 H -3.313 -5.437 -3.515 1.00 . A A . 0 QUA H141 1 1
20 3777 1 1 1 QUA H142 H -1.600 -5.448 -3.095 1.00 . A A . 0 QUA H142 1 1
20 3778 1 1 1 QUA H143 H -2.095 -5.596 -4.781 1.00 . A A . 0 QUA H143 1 1
20 3779 1 1 1 QUA H15 H -0.656 -3.863 -5.075 1.00 . A A . 0 QUA H15 1 1
20 3780 1 1 1 QUA H16 H -6.253 -0.681 -1.879 1.00 . A A . 0 QUA H16 1 1
20 3781 1 1 1 QUA HC3 H -0.564 -2.644 -2.087 1.00 . A A . 0 QUA HC3 1 1
20 3782 1 1 1 QUA HC5 H -4.950 -3.428 -4.101 1.00 . A A . 0 QUA HC5 1 1
20 3783 1 1 1 QUA HC6 H -7.099 -3.658 -3.190 1.00 . A A . 0 QUA HC6 1 1
20 3784 1 1 1 QUA HC71 H -7.593 -2.712 -0.961 1.00 . A A . 0 QUA HC71 1 1
20 3785 1 1 1 QUA HC8 H -5.633 -2.003 0.554 1.00 . A A . 0 QUA HC8 1 1
20 3786 1 1 1 QUA N1 N -3.208 -1.738 -0.173 1.00 . A A . 0 QUA N1 1 1
20 3787 1 1 1 QUA O12 O 0.386 -1.534 -0.072 1.00 . A A . 0 QUA O12 1 1
20 3788 1 1 1 QUA O15 O -0.973 -3.231 -4.426 1.00 . A A . 0 QUA O15 1 1
20 3789 1 1 1 QUA O16 O -6.086 -0.675 -0.935 1.00 . A A . 0 QUA O16 1 1
20 3790 1 1 2 ILE C C -5.706 -4.685 2.003 1.00 . A A . 1 ILE C 1 1
20 3791 1 1 2 ILE CA C -6.859 -4.315 1.075 1.00 . A A . 1 ILE CA 1 1
20 3792 1 1 2 ILE CB C -8.044 -5.268 1.336 1.00 . A A . 1 ILE CB 1 1
20 3793 1 1 2 ILE CD1 C -8.752 -7.716 1.170 1.00 . A A . 1 ILE CD1 1 1
20 3794 1 1 2 ILE CG1 C -7.770 -6.650 0.730 1.00 . A A . 1 ILE CG1 1 1
20 3795 1 1 2 ILE CG2 C -9.327 -4.676 0.767 1.00 . A A . 1 ILE CG2 1 1
20 3796 1 1 2 ILE H H -5.493 -4.649 -0.403 1.00 . A A . 1 ILE H 1 1
20 3797 1 1 2 ILE HA H -7.177 -3.306 1.298 1.00 . A A . 1 ILE HA 1 1
20 3798 1 1 2 ILE HB H -8.167 -5.368 2.404 1.00 . A A . 1 ILE HB 1 1
20 3799 1 1 2 ILE HD11 H -9.747 -7.442 0.855 1.00 . A A . 1 ILE HD11 1 1
20 3800 1 1 2 ILE HD12 H -8.727 -7.807 2.246 1.00 . A A . 1 ILE HD12 1 1
20 3801 1 1 2 ILE HD13 H -8.481 -8.661 0.723 1.00 . A A . 1 ILE HD13 1 1
20 3802 1 1 2 ILE HG12 H -7.819 -6.580 -0.346 1.00 . A A . 1 ILE HG12 1 1
20 3803 1 1 2 ILE HG13 H -6.780 -6.973 1.019 1.00 . A A . 1 ILE HG13 1 1
20 3804 1 1 2 ILE HG21 H -9.248 -4.612 -0.308 1.00 . A A . 1 ILE HG21 1 1
20 3805 1 1 2 ILE HG22 H -9.480 -3.689 1.177 1.00 . A A . 1 ILE HG22 1 1
20 3806 1 1 2 ILE HG23 H -10.162 -5.308 1.030 1.00 . A A . 1 ILE HG23 1 1
20 3807 1 1 2 ILE N N -6.428 -4.360 -0.355 1.00 . A A . 1 ILE N 1 1
20 3808 1 1 2 ILE O O -5.724 -4.372 3.193 1.00 . A A . 1 ILE O 1 1
20 3809 1 1 3 ALA C C -2.373 -6.056 1.234 1.00 . A A . 2 ALA C 1 1
20 3810 1 1 3 ALA CA C -3.524 -5.754 2.185 1.00 . A A . 2 ALA CA 1 1
20 3811 1 1 3 ALA CB C -3.822 -6.960 3.062 1.00 . A A . 2 ALA CB 1 1
20 3812 1 1 3 ALA H H -4.761 -5.583 0.496 1.00 . A A . 2 ALA H 1 1
20 3813 1 1 3 ALA HA H -3.246 -4.930 2.819 1.00 . A A . 2 ALA HA 1 1
20 3814 1 1 3 ALA HB1 H -4.637 -6.727 3.730 1.00 . A A . 2 ALA HB1 1 1
20 3815 1 1 3 ALA HB2 H -2.945 -7.213 3.637 1.00 . A A . 2 ALA HB2 1 1
20 3816 1 1 3 ALA HB3 H -4.097 -7.798 2.438 1.00 . A A . 2 ALA HB3 1 1
20 3817 1 1 3 ALA N N -4.706 -5.357 1.441 1.00 . A A . 2 ALA N 1 1
20 3818 1 1 3 ALA O O -2.504 -6.893 0.341 1.00 . A A . 2 ALA O 1 1
20 3819 1 1 4 DHA C C 0.845 -4.291 0.926 1.00 . A A . 3 DHA C 1 1
20 3820 1 1 4 DHA CA C -0.092 -5.312 0.546 1.00 . A A . 3 DHA CA 1 1
20 3821 1 1 4 DHA CB C 0.141 -6.089 -0.496 1.00 . A A . 3 DHA CB 1 1
20 3822 1 1 4 DHA H H -1.203 -4.839 2.261 1.00 . A A . 3 DHA H 1 1
20 3823 1 1 4 DHA HB1 H -0.552 -6.858 -0.762 1.00 . A A . 3 DHA HB1 1 1
20 3824 1 1 4 DHA HB2 H 1.043 -5.959 -1.075 1.00 . A A . 3 DHA HB2 1 1
20 3825 1 1 4 DHA N N -1.252 -5.367 1.438 1.00 . A A . 3 DHA N 1 1
20 3826 1 1 4 DHA O O 0.586 -3.628 1.930 1.00 . A A . 3 DHA O 1 1
20 3827 1 1 5 ALA C C 3.486 -2.350 -0.543 1.00 . A A . 4 ALA C 1 1
20 3828 1 1 5 ALA CA C 2.984 -3.237 0.590 1.00 . A A . 4 ALA CA 1 1
20 3829 1 1 5 ALA CB C 4.067 -4.150 1.116 1.00 . A A . 4 ALA CB 1 1
20 3830 1 1 5 ALA H H 1.910 -4.454 -0.746 1.00 . A A . 4 ALA H 1 1
20 3831 1 1 5 ALA HA H 2.641 -2.614 1.402 1.00 . A A . 4 ALA HA 1 1
20 3832 1 1 5 ALA HB1 H 4.681 -4.490 0.297 1.00 . A A . 4 ALA HB1 1 1
20 3833 1 1 5 ALA HB2 H 3.595 -5.005 1.589 1.00 . A A . 4 ALA HB2 1 1
20 3834 1 1 5 ALA HB3 H 4.672 -3.622 1.836 1.00 . A A . 4 ALA HB3 1 1
20 3835 1 1 5 ALA N N 1.885 -4.060 0.151 1.00 . A A . 4 ALA N 1 1
20 3836 1 1 5 ALA O O 4.013 -2.844 -1.539 1.00 . A A . 4 ALA O 1 1
20 3837 1 1 6 SER C C 2.604 -0.198 -2.556 1.00 . A A . 5 SER C 1 1
20 3838 1 1 6 SER CA C 3.572 -0.055 -1.488 1.00 . A A . 5 SER CA 1 1
20 3839 1 1 6 SER CB C 5.028 -0.164 -2.010 1.00 . A A . 5 SER CB 1 1
20 3840 1 1 6 SER H H 3.001 -0.708 0.496 1.00 . A A . 5 SER H 1 1
20 3841 1 1 6 SER HB2 H 5.162 -1.109 -2.513 1.00 . A A . 5 SER HB2 1 1
20 3842 1 1 6 SER HB3 H 5.222 0.642 -2.703 1.00 . A A . 5 SER HB3 1 1
20 3843 1 1 6 SER N N 3.309 -1.036 -0.374 1.00 . A A . 5 SER N 1 1
20 3844 1 1 7 . C C -0.430 0.696 -4.187 1.00 . A A . 6 BB9 C 1 1
20 3845 1 1 7 . CA C 0.830 0.096 -3.807 1.00 . A A . 6 BB9 CA 1 1
20 3846 1 1 7 . CB C 1.455 -0.945 -4.558 1.00 . A A . 6 BB9 CB 1 1
20 3847 1 1 7 . HB H 1.079 -1.385 -5.464 1.00 . A A . 6 BB9 HB 1 1
20 3848 1 1 7 . N N 1.510 0.469 -2.708 1.00 . A A . 6 BB9 N 1 1
20 3849 1 1 7 . O O -1.111 0.346 -5.152 1.00 . A A . 6 BB9 O 1 1
20 3850 1 1 7 . SG S 2.886 -1.368 -3.790 1.00 . A A . 6 BB9 SG 1 1
20 3851 1 1 8 THR C C -2.024 3.787 -3.057 1.00 . A A . 7 THR C 1 1
20 3852 1 1 8 THR CA C -2.089 2.307 -3.430 1.00 . A A . 7 THR CA 1 1
20 3853 1 1 8 THR CB C -3.055 1.546 -2.490 1.00 . A A . 7 THR CB 1 1
20 3854 1 1 8 THR CG2 C -3.070 2.126 -1.079 1.00 . A A . 7 THR CG2 1 1
20 3855 1 1 8 THR H H -0.097 2.075 -2.776 1.00 . A A . 7 THR H 1 1
20 3856 1 1 8 THR HA H -2.462 2.221 -4.440 1.00 . A A . 7 THR HA 1 1
20 3857 1 1 8 THR HB H -2.717 0.520 -2.431 1.00 . A A . 7 THR HB 1 1
20 3858 1 1 8 THR HG1 H -4.857 2.326 -2.671 1.00 . A A . 7 THR HG1 1 1
20 3859 1 1 8 THR HG21 H -2.061 2.328 -0.764 1.00 . A A . 7 THR HG21 1 1
20 3860 1 1 8 THR HG22 H -3.521 1.413 -0.404 1.00 . A A . 7 THR HG22 1 1
20 3861 1 1 8 THR HG23 H -3.645 3.041 -1.069 1.00 . A A . 7 THR HG23 1 1
20 3862 1 1 8 THR N N -0.765 1.710 -3.392 1.00 . A A . 7 THR N 1 1
20 3863 1 1 8 THR O O -0.974 4.289 -2.656 1.00 . A A . 7 THR O 1 1
20 3864 1 1 8 THR OG1 O -4.382 1.571 -3.027 1.00 . A A . 7 THR OG1 1 1
20 3865 1 1 9 DBU C C -4.152 6.410 -1.949 1.00 . A A . 8 DBU C 1 1
20 3866 1 1 9 DBU CA C -3.270 5.933 -3.033 1.00 . A A . 8 DBU CA 1 1
20 3867 1 1 9 DBU CB C -2.654 6.821 -3.792 1.00 . A A . 8 DBU CB 1 1
20 3868 1 1 9 DBU CG C -1.717 6.442 -4.950 1.00 . A A . 8 DBU CG 1 1
20 3869 1 1 9 DBU HG1 H -1.276 7.336 -5.364 1.00 . A A . 8 DBU HG1 1 1
20 3870 1 1 9 DBU HG2 H -2.280 5.931 -5.715 1.00 . A A . 8 DBU HG2 1 1
20 3871 1 1 9 DBU HG3 H -0.935 5.790 -4.583 1.00 . A A . 8 DBU HG3 1 1
20 3872 1 1 9 DBU N N -3.151 4.479 -3.188 1.00 . A A . 8 DBU N 1 1
20 3873 1 1 10 . C C -5.916 5.700 1.087 1.00 . A A . 9 DCY C 1 1
20 3874 1 1 10 . CA C -5.637 6.400 -0.225 1.00 . A A . 9 DCY CA 1 1
20 3875 1 1 10 . CB C -4.896 7.706 0.011 1.00 . A A . 9 DCY CB 1 1
20 3876 1 1 10 . HA H -6.571 6.642 -0.696 1.00 . A A . 9 DCY HA 1 1
20 3877 1 1 10 . HB2 H -5.574 8.464 0.388 1.00 . A A . 9 DCY HB2 1 1
20 3878 1 1 10 . HB3 H -4.060 7.564 0.672 1.00 . A A . 9 DCY HB3 1 1
20 3879 1 1 10 . N N -4.855 5.618 -1.187 1.00 . A A . 9 DCY N 1 1
20 3880 1 1 10 . O O -6.506 6.330 1.965 1.00 . A A . 9 DCY O 1 1
20 3881 1 1 10 . SG S -4.300 8.111 -1.627 1.00 . A A . 9 DCY SG 1 1
20 3882 1 1 11 . C C -4.691 3.482 3.331 1.00 . A A . 10 TS9 C 1 1
20 3883 1 1 11 . CA C -5.888 3.664 2.418 1.00 . A A . 10 TS9 CA 1 1
20 3884 1 1 11 . CB C -6.506 2.285 2.014 1.00 . A A . 10 TS9 CB 1 1
20 3885 1 1 11 . CD1 C -8.113 1.323 0.191 1.00 . A A . 10 TS9 CD1 1 1
20 3886 1 1 11 . CG1 C -7.259 2.492 0.656 1.00 . A A . 10 TS9 CG1 1 1
20 3887 1 1 11 . CG2 C -7.437 1.797 3.078 1.00 . A A . 10 TS9 CG2 1 1
20 3888 1 1 11 . H H -4.958 4.027 0.546 1.00 . A A . 10 TS9 H 1 1
20 3889 1 1 11 . HA H -6.630 4.232 2.957 1.00 . A A . 10 TS9 HA 1 1
20 3890 1 1 11 . HD11 H -8.295 1.411 -0.869 1.00 . A A . 10 TS9 HD11 1 1
20 3891 1 1 11 . HD12 H -9.054 1.334 0.720 1.00 . A A . 10 TS9 HD12 1 1
20 3892 1 1 11 . HD13 H -7.597 0.397 0.394 1.00 . A A . 10 TS9 HD13 1 1
20 3893 1 1 11 . HD2 H -8.969 3.459 0.465 1.00 . A A . 10 TS9 HD2 1 1
20 3894 1 1 11 . HG1 H -6.536 2.707 -0.118 1.00 . A A . 10 TS9 HG1 1 1
20 3895 1 1 11 . HG21 H -6.941 1.837 4.036 1.00 . A A . 10 TS9 HG21 1 1
20 3896 1 1 11 . HG22 H -7.725 0.777 2.865 1.00 . A A . 10 TS9 HG22 1 1
20 3897 1 1 11 . HG23 H -8.316 2.422 3.101 1.00 . A A . 10 TS9 HG23 1 1
20 3898 1 1 11 . HG3 H -4.719 1.775 1.398 1.00 . A A . 10 TS9 HG3 1 1
20 3899 1 1 11 . N N -5.515 4.441 1.239 1.00 . A A . 10 TS9 N 1 1
20 3900 1 1 11 . OD2 O -8.102 3.638 0.835 1.00 . A A . 10 TS9 OD2 1 1
20 3901 1 1 11 . OG3 O -5.466 1.343 1.819 1.00 . A A . 10 TS9 OG3 1 1
20 3902 1 1 12 . C C -1.469 2.153 4.048 1.00 . A A . 11 BB9 C 1 1
20 3903 1 1 12 . CA C -2.748 2.829 4.077 1.00 . A A . 11 BB9 CA 1 1
20 3904 1 1 12 . CB C -3.183 3.592 5.204 1.00 . A A . 11 BB9 CB 1 1
20 3905 1 1 12 . HB H -2.635 3.738 6.110 1.00 . A A . 11 BB9 HB 1 1
20 3906 1 1 12 . N N -3.629 2.800 3.055 1.00 . A A . 11 BB9 N 1 1
20 3907 1 1 12 . O O -0.648 2.184 4.965 1.00 . A A . 11 BB9 O 1 1
20 3908 1 1 12 . SG S -4.701 4.222 4.877 1.00 . A A . 11 BB9 SG 1 1
20 3909 1 1 13 THR C C 0.702 1.372 1.466 1.00 . A A . 12 THR C 1 1
20 3910 1 1 13 THR CA C -0.008 0.770 2.676 1.00 . A A . 12 THR CA 1 1
20 3911 1 1 13 THR CB C -0.230 -0.745 2.509 1.00 . A A . 12 THR CB 1 1
20 3912 1 1 13 THR CG2 C -0.785 -1.356 3.785 1.00 . A A . 12 THR CG2 1 1
20 3913 1 1 13 THR H H -1.981 1.432 2.248 1.00 . A A . 12 THR H 1 1
20 3914 1 1 13 THR HA H 0.617 0.909 3.547 1.00 . A A . 12 THR HA 1 1
20 3915 1 1 13 THR HB H 0.711 -1.223 2.271 1.00 . A A . 12 THR HB 1 1
20 3916 1 1 13 THR HG21 H -1.709 -0.861 4.050 1.00 . A A . 12 THR HG21 1 1
20 3917 1 1 13 THR HG22 H -0.069 -1.233 4.584 1.00 . A A . 12 THR HG22 1 1
20 3918 1 1 13 THR HG23 H -0.972 -2.408 3.629 1.00 . A A . 12 THR HG23 1 1
20 3919 1 1 13 THR N N -1.266 1.471 2.923 1.00 . A A . 12 THR N 1 1
20 3920 1 1 13 THR OG1 O -1.230 -1.014 1.446 1.00 . A A . 12 THR OG1 1 1
20 3921 1 1 14 . C C 3.483 1.359 -0.814 1.00 . A A . 13 BB9 C 1 1
20 3922 1 1 14 . CA C 2.202 1.688 -0.101 1.00 . A A . 13 BB9 CA 1 1
20 3923 1 1 14 . CB C 1.303 2.748 -0.433 1.00 . A A . 13 BB9 CB 1 1
20 3924 1 1 14 . HB H 1.427 3.447 -1.247 1.00 . A A . 13 BB9 HB 1 1
20 3925 1 1 14 . N N 1.821 0.950 0.968 1.00 . A A . 13 BB9 N 1 1
20 3926 1 1 14 . SG S 0.021 2.725 0.656 1.00 . A A . 13 BB9 SG 1 1
20 3927 1 1 15 . C C 6.726 1.430 1.096 1.00 . A A . 14 DSN C 1 1
20 3928 1 1 15 . CA C 5.876 1.297 -0.166 1.00 . A A . 14 DSN CA 1 1
20 3929 1 1 15 . CB C 6.010 -0.064 -0.853 1.00 . A A . 14 DSN CB 1 1
20 3930 1 1 15 . H H 4.400 2.404 0.650 1.00 . A A . 14 DSN H 1 1
20 3931 1 1 15 . HA H 6.147 2.074 -0.864 1.00 . A A . 14 DSN HA 1 1
20 3932 1 1 15 . HB2 H 5.800 -0.850 -0.143 1.00 . A A . 14 DSN HB2 1 1
20 3933 1 1 15 . HB3 H 7.014 -0.179 -1.234 1.00 . A A . 14 DSN HB3 1 1
20 3934 1 1 15 . N N 4.484 1.512 0.253 1.00 . A A . 14 DSN N 1 1
20 3935 1 1 16 . C C 9.816 0.991 2.818 1.00 . A A . 15 BB9 C 1 1
20 3936 1 1 16 . CA C 8.456 1.305 2.434 1.00 . A A . 15 BB9 CA 1 1
20 3937 1 1 16 . CB C 7.519 1.898 3.336 1.00 . A A . 15 BB9 CB 1 1
20 3938 1 1 16 . HB H 7.716 2.165 4.364 1.00 . A A . 15 BB9 HB 1 1
20 3939 1 1 16 . N N 7.962 1.065 1.198 1.00 . A A . 15 BB9 N 1 1
20 3940 1 1 16 . O O 10.285 1.192 3.938 1.00 . A A . 15 BB9 O 1 1
20 3941 1 1 16 . SG S 6.056 2.107 2.528 1.00 . A A . 15 BB9 SG 1 1
20 3942 1 1 17 DHA C C 12.378 -0.574 0.614 1.00 . A A . 16 DHA C 1 1
20 3943 1 1 17 DHA CA C 11.923 0.012 1.865 1.00 . A A . 16 DHA CA 1 1
20 3944 1 1 17 DHA CB C 12.734 0.114 2.909 1.00 . A A . 16 DHA CB 1 1
20 3945 1 1 17 DHA H H 10.043 0.344 0.964 1.00 . A A . 16 DHA H 1 1
20 3946 1 1 17 DHA HB1 H 12.382 0.551 3.829 1.00 . A A . 16 DHA HB1 1 1
20 3947 1 1 17 DHA HB2 H 13.750 -0.242 2.839 1.00 . A A . 16 DHA HB2 1 1
20 3948 1 1 17 DHA N N 10.516 0.454 1.815 1.00 . A A . 16 DHA N 1 1
20 3949 1 1 17 DHA O O 11.563 -0.625 -0.307 1.00 . A A . 16 DHA O 1 1
20 3950 1 1 18 DHA C C 15.540 -2.241 -0.406 1.00 . A A . 17 DHA C 1 1
20 3951 1 1 18 DHA CA C 14.249 -1.631 -0.677 1.00 . A A . 17 DHA CA 1 1
20 3952 1 1 18 DHA CB C 13.730 -1.643 -1.896 1.00 . A A . 17 DHA CB 1 1
20 3953 1 1 18 DHA H H 14.174 -0.989 1.331 1.00 . A A . 17 DHA H 1 1
20 3954 1 1 18 DHA HB1 H 12.770 -1.190 -2.083 1.00 . A A . 17 DHA HB1 1 1
20 3955 1 1 18 DHA HB2 H 14.270 -2.110 -2.707 1.00 . A A . 17 DHA HB2 1 1
20 3956 1 1 18 DHA N N 13.627 -1.038 0.520 1.00 . A A . 17 DHA N 1 1
20 3957 1 1 18 DHA O O 15.958 -2.196 0.751 1.00 . A A . 17 DHA O 1 1
20 3958 1 1 19 NH2 HN1 H 17.086 -3.227 -1.208 1.00 . A A . 18 NH2 HN1 1 1
20 3959 1 1 19 NH2 HN2 H 15.835 -2.823 -2.298 1.00 . A A . 18 NH2 HN2 1 1
20 3960 1 1 19 NH2 N N 16.216 -2.817 -1.395 1.00 . A A . 18 NH2 N 1 1
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