NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
587023 |
2mtw   |
25189 | cing | 4-filtered-FRED | STAR | entry | full | 189 |
data_FRED_restraints_with_modified_coordinates_PDB_code_2mtw
# This FRED archive file contains, for PDB entry <2mtw>:
#
# - 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_2mtw
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 2mtw
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 2424.59
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 $Erythrocyte_binding_antigen_175 A . 1 1
stop_
save_
save_Erythrocyte_binding_antigen_175
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "Erythrocyte binding antigen 175"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code YTNQNINISQERDLQKHGFH
_Entity.Number_of_monomers 20
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 TYR . 1 1
2 THR . 1 1
3 ASN . 1 1
4 GLN . 1 1
5 ASN . 1 1
6 ILE . 1 1
7 ASN . 1 1
8 ILE . 1 1
9 SER . 1 1
10 GLN . 1 1
11 GLU . 1 1
12 ARG . 1 1
13 ASP . 1 1
14 LEU . 1 1
15 GLN . 1 1
16 LYS . 1 1
17 HIS . 1 1
18 GLY . 1 1
19 PHE . 1 1
20 HIS . 1 1
stop_
loop_
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
TYR 1 1 1 1
THR 2 2 1 1
ASN 3 3 1 1
GLN 4 4 1 1
ASN 5 5 1 1
ILE 6 6 1 1
ASN 7 7 1 1
ILE 8 8 1 1
SER 9 9 1 1
GLN 10 10 1 1
GLU 11 11 1 1
ARG 12 12 1 1
ASP 13 13 1 1
LEU 14 14 1 1
GLN 15 15 1 1
LYS 16 16 1 1
HIS 17 17 1 1
GLY 18 18 1 1
PHE 19 19 1 1
HIS 20 20 1 1
stop_
save_
save_Discover_distance_constraints_4_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . 1 1
2 1 . . . 1 1
3 1 . . . 1 1
4 1 . . . 1 1
5 1 . . . 1 1
6 1 . . . 1 1
7 1 . . . 1 1
8 1 . . . 1 1
9 1 . . . 1 1
10 1 . . . 1 1
11 1 . . . 1 1
12 1 . . . 1 1
13 1 . . . 1 1
14 1 . . . 1 1
15 1 . . . 1 1
16 1 . . . 1 1
17 1 . . . 1 1
18 1 . . . 1 1
19 1 . . . 1 1
20 1 . . . 1 1
21 1 . . . 1 1
22 1 . . . 1 1
23 1 . . . 1 1
24 1 . . . 1 1
25 1 . . . 1 1
26 1 . . . 1 1
27 1 . . . 1 1
28 1 . . . 1 1
29 1 . . . 1 1
30 1 . . . 1 1
31 1 . . . 1 1
32 1 . . . 1 1
33 1 . . . 1 1
34 1 . . . 1 1
35 1 . . . 1 1
36 1 . . . 1 1
37 1 . . . 1 1
38 1 . . . 1 1
39 1 . . . 1 1
40 1 . . . 1 1
41 1 . . . 1 1
42 1 . . . 1 1
43 1 . . . 1 1
44 1 . . . 1 1
45 1 . . . 1 1
46 1 . . . 1 1
47 1 . . . 1 1
48 1 . . . 1 1
49 1 . . . 1 1
50 1 . . . 1 1
51 1 . . . 1 1
52 1 . . . 1 1
53 1 . . . 1 1
54 1 . . . 1 1
55 1 . . . 1 1
56 1 . . . 1 1
57 1 . . . 1 1
58 1 . . . 1 1
59 1 . . . 1 1
60 1 . . . 1 1
61 1 . . . 1 1
62 1 . . . 1 1
63 1 . . . 1 1
64 1 . . . 1 1
65 1 . . . 1 1
66 1 . . . 1 1
67 1 . . . 1 1
68 1 . . . 1 1
69 1 . . . 1 1
70 1 . . . 1 1
71 1 . . . 1 1
72 1 . . . 1 1
73 1 . . . 1 1
74 1 . . . 1 1
75 1 . . . 1 1
76 1 . . . 1 1
77 1 . . . 1 1
78 1 . . . 1 1
79 1 . . . 1 1
80 1 . . . 1 1
81 1 . . . 1 1
82 1 . . . 1 1
83 1 . . . 1 1
84 1 . . . 1 1
85 1 . . . 1 1
86 1 . . . 1 1
87 1 . . . 1 1
88 1 . . . 1 1
89 1 . . . 1 1
90 1 . . . 1 1
91 1 . . . 1 1
92 1 . . . 1 1
93 1 . . . 1 1
94 1 . . . 1 1
95 1 . . . 1 1
96 1 . . . 1 1
97 1 . . . 1 1
98 1 . . . 1 1
99 1 . . . 1 1
100 1 . . . 1 1
101 1 . . . 1 1
102 1 . . . 1 1
103 1 . . . 1 1
104 1 . . . 1 1
105 1 . . . 1 1
106 1 . . . 1 1
107 1 . . . 1 1
108 1 . . . 1 1
109 1 . . . 1 1
110 1 . . . 1 1
111 1 . . . 1 1
112 1 . . . 1 1
113 1 . . . 1 1
114 1 . . . 1 1
115 1 . . . 1 1
116 1 . . . 1 1
117 1 . . . 1 1
118 1 . . . 1 1
119 1 . . . 1 1
120 1 . . . 1 1
121 1 . . . 1 1
122 1 . . . 1 1
123 1 . . . 1 1
124 1 . . . 1 1
125 1 . . . 1 1
126 1 . . . 1 1
127 1 . . . 1 1
128 1 . . . 1 1
129 1 . . . 1 1
130 1 . . . 1 1
131 1 . . . 1 1
132 1 . . . 1 1
133 1 . . . 1 1
134 1 . . . 1 1
135 1 . . . 1 1
136 1 . . . 1 1
137 1 . . . 1 1
138 1 . . . 1 1
139 1 . . . 1 1
140 1 . . . 1 1
141 1 . . . 1 1
142 1 . . . 1 1
143 1 . . . 1 1
144 1 . . . 1 1
145 1 . . . 1 1
146 1 . . . 1 1
147 1 . . . 1 1
148 1 . . . 1 1
149 1 . . . 1 1
150 1 . . . 1 1
151 1 . . . 1 1
152 1 . . . 1 1
153 1 . . . 1 1
154 1 . . . 1 1
155 1 . . . 1 1
156 1 . . . 1 1
157 1 . . . 1 1
158 1 . . . 1 1
159 1 . . . 1 1
160 1 . . . 1 1
161 1 . . . 1 1
162 1 . . . 1 1
163 1 . . . 1 1
164 1 . . . 1 1
165 1 . . . 1 1
166 1 . . . 1 1
167 1 . . . 1 1
168 1 . . . 1 1
169 1 . . . 1 1
170 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 TYR HA 1 1 TYR HA 1 1
1 1 2 1 1 1 TYR QB 1 1 TYR HBR 1 1
2 1 1 1 1 1 TYR HA 1 1 TYR HA 1 1
2 1 2 1 1 2 THR H 1 2 THR HN 1 1
3 1 1 1 1 1 TYR HA 1 1 TYR HA 1 1
3 1 2 1 1 3 ASN H 1 3 ASN HN 1 1
4 1 1 1 1 1 TYR QB 1 1 TYR HBR 1 1
4 1 2 1 1 2 THR H 1 2 THR HN 1 1
5 1 1 1 1 2 THR H 1 2 THR HN 1 1
5 1 2 1 1 2 THR HA 1 2 THR HA 1 1
6 1 1 1 1 2 THR H 1 2 THR HN 1 1
6 1 2 1 1 2 THR HB 1 2 THR HB 1 1
7 1 1 1 1 2 THR H 1 2 THR HN 1 1
7 1 2 1 1 2 THR MG 1 2 THR HG2* 1 1
8 1 1 1 1 2 THR H 1 2 THR HN 1 1
8 1 2 1 1 3 ASN H 1 3 ASN HN 1 1
9 1 1 1 1 2 THR HA 1 2 THR HA 1 1
9 1 2 1 1 2 THR HB 1 2 THR HB 1 1
10 1 1 1 1 2 THR HA 1 2 THR HA 1 1
10 1 2 1 1 2 THR MG 1 2 THR HG2* 1 1
11 1 1 1 1 2 THR HA 1 2 THR HA 1 1
11 1 2 1 1 3 ASN H 1 3 ASN HN 1 1
12 1 1 1 1 3 ASN H 1 3 ASN HN 1 1
12 1 2 1 1 3 ASN HA 1 3 ASN HA 1 1
13 1 1 1 1 3 ASN H 1 3 ASN HN 1 1
13 1 2 1 1 3 ASN QB 1 3 ASN HBS 1 1
14 1 1 1 1 3 ASN H 1 3 ASN HN 1 1
14 1 2 1 1 4 GLN H 1 4 GLN HN 1 1
15 1 1 1 1 3 ASN HA 1 3 ASN HA 1 1
15 1 2 1 1 3 ASN QB 1 3 ASN HBS 1 1
16 1 1 1 1 3 ASN HA 1 3 ASN HA 1 1
16 1 2 1 1 4 GLN H 1 4 GLN HN 1 1
17 1 1 1 1 3 ASN QB 1 3 ASN HBR 1 1
17 1 2 1 1 4 GLN H 1 4 GLN HN 1 1
18 1 1 1 1 4 GLN H 1 4 GLN HN 1 1
18 1 2 1 1 4 GLN HA 1 4 GLN HA 1 1
19 1 1 1 1 4 GLN H 1 4 GLN HN 1 1
19 1 2 1 1 4 GLN HB2 1 4 GLN HBR 1 1
20 1 1 1 1 4 GLN H 1 4 GLN HN 1 1
20 1 2 1 1 4 GLN HB3 1 4 GLN HBS 1 1
21 1 1 1 1 4 GLN H 1 4 GLN HN 1 1
21 1 2 1 1 4 GLN QG 1 4 GLN HG* 1 1
22 1 1 1 1 4 GLN HA 1 4 GLN HA 1 1
22 1 2 1 1 4 GLN HB2 1 4 GLN HBR 1 1
23 1 1 1 1 4 GLN HA 1 4 GLN HA 1 1
23 1 2 1 1 4 GLN HB3 1 4 GLN HBS 1 1
24 1 1 1 1 4 GLN HA 1 4 GLN HA 1 1
24 1 2 1 1 4 GLN QG 1 4 GLN HG* 1 1
25 1 1 1 1 4 GLN HA 1 4 GLN HA 1 1
25 1 2 1 1 5 ASN H 1 5 ASN HN 1 1
26 1 1 1 1 4 GLN HA 1 4 GLN HA 1 1
26 1 2 1 1 7 ASN QB 1 7 ASN HB* 1 1
27 1 1 1 1 4 GLN HA 1 4 GLN HA 1 1
27 1 2 1 1 8 ILE H 1 8 ILE HN 1 1
28 1 1 1 1 4 GLN HB2 1 4 GLN HBR 1 1
28 1 2 1 1 5 ASN H 1 5 ASN HN 1 1
29 1 1 1 1 4 GLN HB3 1 4 GLN HBS 1 1
29 1 2 1 1 5 ASN H 1 5 ASN HN 1 1
30 1 1 1 1 4 GLN QG 1 4 GLN HG* 1 1
30 1 2 1 1 5 ASN H 1 5 ASN HN 1 1
31 1 1 1 1 5 ASN H 1 5 ASN HN 1 1
31 1 2 1 1 5 ASN HA 1 5 ASN HA 1 1
32 1 1 1 1 5 ASN H 1 5 ASN HN 1 1
32 1 2 1 1 5 ASN QB 1 5 ASN HB* 1 1
33 1 1 1 1 5 ASN H 1 5 ASN HN 1 1
33 1 2 1 1 5 ASN QD 1 5 ASN HD21 1 1
34 1 1 1 1 5 ASN H 1 5 ASN HN 1 1
34 1 2 1 1 6 ILE H 1 6 ILE HN 1 1
35 1 1 1 1 5 ASN HA 1 5 ASN HA 1 1
35 1 2 1 1 6 ILE H 1 6 ILE HN 1 1
36 1 1 1 1 5 ASN HA 1 5 ASN HA 1 1
36 1 2 1 1 7 ASN H 1 7 ASN HN 1 1
37 1 1 1 1 5 ASN QB 1 5 ASN HB* 1 1
37 1 2 1 1 6 ILE H 1 6 ILE HN 1 1
38 1 1 1 1 6 ILE H 1 6 ILE HN 1 1
38 1 2 1 1 6 ILE HA 1 6 ILE HA 1 1
39 1 1 1 1 6 ILE H 1 6 ILE HN 1 1
39 1 2 1 1 6 ILE HB 1 6 ILE HB 1 1
40 1 1 1 1 6 ILE H 1 6 ILE HN 1 1
40 1 2 1 1 6 ILE MD 1 6 ILE HD1* 1 1
41 1 1 1 1 6 ILE H 1 6 ILE HN 1 1
41 1 2 1 1 6 ILE QG 1 6 ILE HG1R 1 1
42 1 1 1 1 6 ILE H 1 6 ILE HN 1 1
42 1 2 1 1 7 ASN H 1 7 ASN HN 1 1
43 1 1 1 1 6 ILE HA 1 6 ILE HA 1 1
43 1 2 1 1 6 ILE HB 1 6 ILE HB 1 1
44 1 1 1 1 6 ILE HA 1 6 ILE HA 1 1
44 1 2 1 1 6 ILE MD 1 6 ILE HD1* 1 1
45 1 1 1 1 6 ILE HA 1 6 ILE HA 1 1
45 1 2 1 1 6 ILE QG 1 6 ILE HG1R 1 1
46 1 1 1 1 6 ILE HA 1 6 ILE HA 1 1
46 1 2 1 1 7 ASN H 1 7 ASN HN 1 1
47 1 1 1 1 6 ILE HA 1 6 ILE HA 1 1
47 1 2 1 1 8 ILE H 1 8 ILE HN 1 1
48 1 1 1 1 6 ILE HA 1 6 ILE HA 1 1
48 1 2 1 1 9 SER H 1 9 SER HN 1 1
49 1 1 1 1 6 ILE HA 1 6 ILE HA 1 1
49 1 2 1 1 10 GLN H 1 10 GLN HN 1 1
50 1 1 1 1 6 ILE HB 1 6 ILE HB 1 1
50 1 2 1 1 6 ILE MD 1 6 ILE HD1* 1 1
51 1 1 1 1 6 ILE HB 1 6 ILE HB 1 1
51 1 2 1 1 6 ILE QG 1 6 ILE HG1R 1 1
52 1 1 1 1 6 ILE HB 1 6 ILE HB 1 1
52 1 2 1 1 7 ASN H 1 7 ASN HN 1 1
53 1 1 1 1 6 ILE MD 1 6 ILE HD1* 1 1
53 1 2 1 1 7 ASN H 1 7 ASN HN 1 1
54 1 1 1 1 6 ILE QG 1 6 ILE HG1S 1 1
54 1 2 1 1 7 ASN H 1 7 ASN HN 1 1
55 1 1 1 1 7 ASN H 1 7 ASN HN 1 1
55 1 2 1 1 7 ASN HA 1 7 ASN HA 1 1
56 1 1 1 1 7 ASN H 1 7 ASN HN 1 1
56 1 2 1 1 7 ASN QB 1 7 ASN HB* 1 1
57 1 1 1 1 7 ASN H 1 7 ASN HN 1 1
57 1 2 1 1 7 ASN QD 1 7 ASN HD21 1 1
58 1 1 1 1 7 ASN H 1 7 ASN HN 1 1
58 1 2 1 1 8 ILE H 1 8 ILE HN 1 1
59 1 1 1 1 7 ASN HA 1 7 ASN HA 1 1
59 1 2 1 1 8 ILE H 1 8 ILE HN 1 1
60 1 1 1 1 7 ASN HA 1 7 ASN HA 1 1
60 1 2 1 1 9 SER H 1 9 SER HN 1 1
61 1 1 1 1 7 ASN HA 1 7 ASN HA 1 1
61 1 2 1 1 10 GLN H 1 10 GLN HN 1 1
62 1 1 1 1 7 ASN HA 1 7 ASN HA 1 1
62 1 2 1 1 10 GLN QB 1 10 GLN HB* 1 1
63 1 1 1 1 7 ASN QB 1 7 ASN HB* 1 1
63 1 2 1 1 8 ILE H 1 8 ILE HN 1 1
64 1 1 1 1 7 ASN QB 1 7 ASN HB* 1 1
64 1 2 1 1 9 SER H 1 9 SER HN 1 1
65 1 1 1 1 8 ILE H 1 8 ILE HN 1 1
65 1 2 1 1 8 ILE HA 1 8 ILE HA 1 1
66 1 1 1 1 8 ILE H 1 8 ILE HN 1 1
66 1 2 1 1 8 ILE HB 1 8 ILE HB 1 1
67 1 1 1 1 8 ILE H 1 8 ILE HN 1 1
67 1 2 1 1 8 ILE MD 1 8 ILE HD1* 1 1
68 1 1 1 1 8 ILE H 1 8 ILE HN 1 1
68 1 2 1 1 8 ILE QG 1 8 ILE HG1R 1 1
69 1 1 1 1 8 ILE H 1 8 ILE HN 1 1
69 1 2 1 1 9 SER H 1 9 SER HN 1 1
70 1 1 1 1 8 ILE HA 1 8 ILE HA 1 1
70 1 2 1 1 8 ILE HB 1 8 ILE HB 1 1
71 1 1 1 1 8 ILE HA 1 8 ILE HA 1 1
71 1 2 1 1 8 ILE MD 1 8 ILE HD1* 1 1
72 1 1 1 1 8 ILE HA 1 8 ILE HA 1 1
72 1 2 1 1 8 ILE QG 1 8 ILE HG1R 1 1
73 1 1 1 1 8 ILE HA 1 8 ILE HA 1 1
73 1 2 1 1 9 SER H 1 9 SER HN 1 1
74 1 1 1 1 8 ILE HA 1 8 ILE HA 1 1
74 1 2 1 1 11 GLU H 1 11 GLU HN 1 1
75 1 1 1 1 8 ILE HA 1 8 ILE HA 1 1
75 1 2 1 1 11 GLU QB 1 11 GLU HB* 1 1
76 1 1 1 1 8 ILE HA 1 8 ILE HA 1 1
76 1 2 1 1 12 ARG H 1 12 ARG HN 1 1
77 1 1 1 1 8 ILE HB 1 8 ILE HB 1 1
77 1 2 1 1 8 ILE MD 1 8 ILE HD1* 1 1
78 1 1 1 1 8 ILE HB 1 8 ILE HB 1 1
78 1 2 1 1 8 ILE QG 1 8 ILE HG1R 1 1
79 1 1 1 1 8 ILE HB 1 8 ILE HB 1 1
79 1 2 1 1 9 SER H 1 9 SER HN 1 1
80 1 1 1 1 8 ILE MD 1 8 ILE HD1* 1 1
80 1 2 1 1 9 SER H 1 9 SER HN 1 1
81 1 1 1 1 9 SER H 1 9 SER HN 1 1
81 1 2 1 1 9 SER HA 1 9 SER HA 1 1
82 1 1 1 1 9 SER H 1 9 SER HN 1 1
82 1 2 1 1 9 SER HB2 1 9 SER HBS 1 1
83 1 1 1 1 9 SER H 1 9 SER HN 1 1
83 1 2 1 1 9 SER HB3 1 9 SER HBR 1 1
84 1 1 1 1 9 SER HA 1 9 SER HA 1 1
84 1 2 1 1 9 SER HB2 1 9 SER HBS 1 1
85 1 1 1 1 9 SER HA 1 9 SER HA 1 1
85 1 2 1 1 9 SER HB3 1 9 SER HBR 1 1
86 1 1 1 1 9 SER HA 1 9 SER HA 1 1
86 1 2 1 1 10 GLN H 1 10 GLN HN 1 1
87 1 1 1 1 9 SER HA 1 9 SER HA 1 1
87 1 2 1 1 12 ARG H 1 12 ARG HN 1 1
88 1 1 1 1 9 SER HA 1 9 SER HA 1 1
88 1 2 1 1 12 ARG QB 1 12 ARG HB* 1 1
89 1 1 1 1 10 GLN H 1 10 GLN HN 1 1
89 1 2 1 1 10 GLN HA 1 10 GLN HA 1 1
90 1 1 1 1 10 GLN H 1 10 GLN HN 1 1
90 1 2 1 1 10 GLN QB 1 10 GLN HB* 1 1
91 1 1 1 1 10 GLN H 1 10 GLN HN 1 1
91 1 2 1 1 10 GLN QG 1 10 GLN HGS 1 1
92 1 1 1 1 10 GLN H 1 10 GLN HN 1 1
92 1 2 1 1 11 GLU H 1 11 GLU HN 1 1
93 1 1 1 1 10 GLN H 1 10 GLN HN 1 1
93 1 2 1 1 12 ARG H 1 12 ARG HN 1 1
94 1 1 1 1 10 GLN HA 1 10 GLN HA 1 1
94 1 2 1 1 10 GLN QG 1 10 GLN HGS 1 1
95 1 1 1 1 10 GLN HA 1 10 GLN HA 1 1
95 1 2 1 1 11 GLU H 1 11 GLU HN 1 1
96 1 1 1 1 10 GLN HA 1 10 GLN HA 1 1
96 1 2 1 1 13 ASP H 1 13 ASP HN 1 1
97 1 1 1 1 10 GLN HA 1 10 GLN HA 1 1
97 1 2 1 1 13 ASP HB2 1 13 ASP HBS 1 1
98 1 1 1 1 10 GLN HA 1 10 GLN HA 1 1
98 1 2 1 1 13 ASP HB3 1 13 ASP HBR 1 1
99 1 1 1 1 10 GLN QB 1 10 GLN HB* 1 1
99 1 2 1 1 11 GLU H 1 11 GLU HN 1 1
100 1 1 1 1 11 GLU H 1 11 GLU HN 1 1
100 1 2 1 1 11 GLU HA 1 11 GLU HA 1 1
101 1 1 1 1 11 GLU H 1 11 GLU HN 1 1
101 1 2 1 1 11 GLU QB 1 11 GLU HB* 1 1
102 1 1 1 1 11 GLU H 1 11 GLU HN 1 1
102 1 2 1 1 11 GLU HG2 1 11 GLU HGS 1 1
103 1 1 1 1 11 GLU H 1 11 GLU HN 1 1
103 1 2 1 1 11 GLU HG3 1 11 GLU HGR 1 1
104 1 1 1 1 11 GLU H 1 11 GLU HN 1 1
104 1 2 1 1 12 ARG H 1 12 ARG HN 1 1
105 1 1 1 1 11 GLU H 1 11 GLU HN 1 1
105 1 2 1 1 13 ASP H 1 13 ASP HN 1 1
106 1 1 1 1 11 GLU HA 1 11 GLU HA 1 1
106 1 2 1 1 11 GLU HG2 1 11 GLU HGS 1 1
107 1 1 1 1 11 GLU HA 1 11 GLU HA 1 1
107 1 2 1 1 11 GLU HG3 1 11 GLU HGR 1 1
108 1 1 1 1 11 GLU HA 1 11 GLU HA 1 1
108 1 2 1 1 12 ARG H 1 12 ARG HN 1 1
109 1 1 1 1 11 GLU HA 1 11 GLU HA 1 1
109 1 2 1 1 14 LEU H 1 14 LEU HN 1 1
110 1 1 1 1 11 GLU HA 1 11 GLU HA 1 1
110 1 2 1 1 14 LEU QB 1 14 LEU HB* 1 1
111 1 1 1 1 11 GLU QB 1 11 GLU HB* 1 1
111 1 2 1 1 12 ARG H 1 12 ARG HN 1 1
112 1 1 1 1 12 ARG H 1 12 ARG HN 1 1
112 1 2 1 1 12 ARG HA 1 12 ARG HA 1 1
113 1 1 1 1 12 ARG H 1 12 ARG HN 1 1
113 1 2 1 1 12 ARG QB 1 12 ARG HB* 1 1
114 1 1 1 1 12 ARG H 1 12 ARG HN 1 1
114 1 2 1 1 12 ARG QD 1 12 ARG HD* 1 1
115 1 1 1 1 12 ARG H 1 12 ARG HN 1 1
115 1 2 1 1 12 ARG QG 1 12 ARG HGS 1 1
116 1 1 1 1 12 ARG H 1 12 ARG HN 1 1
116 1 2 1 1 13 ASP H 1 13 ASP HN 1 1
117 1 1 1 1 12 ARG HA 1 12 ARG HA 1 1
117 1 2 1 1 12 ARG QD 1 12 ARG HD* 1 1
118 1 1 1 1 12 ARG HA 1 12 ARG HA 1 1
118 1 2 1 1 12 ARG QG 1 12 ARG HGS 1 1
119 1 1 1 1 12 ARG HA 1 12 ARG HA 1 1
119 1 2 1 1 13 ASP H 1 13 ASP HN 1 1
120 1 1 1 1 12 ARG HA 1 12 ARG HA 1 1
120 1 2 1 1 15 GLN QB 1 15 GLN HB* 1 1
121 1 1 1 1 13 ASP H 1 13 ASP HN 1 1
121 1 2 1 1 13 ASP HA 1 13 ASP HA 1 1
122 1 1 1 1 13 ASP H 1 13 ASP HN 1 1
122 1 2 1 1 13 ASP HB2 1 13 ASP HBS 1 1
123 1 1 1 1 13 ASP H 1 13 ASP HN 1 1
123 1 2 1 1 13 ASP HB3 1 13 ASP HBR 1 1
124 1 1 1 1 13 ASP H 1 13 ASP HN 1 1
124 1 2 1 1 14 LEU H 1 14 LEU HN 1 1
125 1 1 1 1 13 ASP HA 1 13 ASP HA 1 1
125 1 2 1 1 13 ASP HB2 1 13 ASP HBS 1 1
126 1 1 1 1 13 ASP HA 1 13 ASP HA 1 1
126 1 2 1 1 13 ASP HB3 1 13 ASP HBR 1 1
127 1 1 1 1 13 ASP HA 1 13 ASP HA 1 1
127 1 2 1 1 14 LEU H 1 14 LEU HN 1 1
128 1 1 1 1 13 ASP HA 1 13 ASP HA 1 1
128 1 2 1 1 16 LYS H 1 16 LYS HN 1 1
129 1 1 1 1 13 ASP HA 1 13 ASP HA 1 1
129 1 2 1 1 16 LYS QB 1 16 LYS HB* 1 1
130 1 1 1 1 13 ASP HB2 1 13 ASP HBS 1 1
130 1 2 1 1 14 LEU H 1 14 LEU HN 1 1
131 1 1 1 1 13 ASP HB3 1 13 ASP HBR 1 1
131 1 2 1 1 14 LEU H 1 14 LEU HN 1 1
132 1 1 1 1 14 LEU H 1 14 LEU HN 1 1
132 1 2 1 1 14 LEU HA 1 14 LEU HA 1 1
133 1 1 1 1 14 LEU H 1 14 LEU HN 1 1
133 1 2 1 1 14 LEU QB 1 14 LEU HB* 1 1
134 1 1 1 1 14 LEU H 1 14 LEU HN 1 1
134 1 2 1 1 14 LEU QD 1 14 LEU HDR* 1 1
135 1 1 1 1 14 LEU H 1 14 LEU HN 1 1
135 1 2 1 1 15 GLN H 1 15 GLN HN 1 1
136 1 1 1 1 14 LEU HA 1 14 LEU HA 1 1
136 1 2 1 1 14 LEU QD 1 14 LEU HDR* 1 1
137 1 1 1 1 14 LEU HA 1 14 LEU HA 1 1
137 1 2 1 1 15 GLN H 1 15 GLN HN 1 1
138 1 1 1 1 14 LEU HA 1 14 LEU HA 1 1
138 1 2 1 1 17 HIS H 1 17 HIS HN 1 1
139 1 1 1 1 14 LEU HA 1 14 LEU HA 1 1
139 1 2 1 1 17 HIS QB 1 17 HIS HBS 1 1
140 1 1 1 1 14 LEU MD1 1 14 LEU HDR* 1 1
140 1 2 1 1 14 LEU MD2 1 14 LEU HDS* 1 1
141 1 1 1 1 15 GLN H 1 15 GLN HN 1 1
141 1 2 1 1 15 GLN HA 1 15 GLN HA 1 1
142 1 1 1 1 15 GLN H 1 15 GLN HN 1 1
142 1 2 1 1 15 GLN QB 1 15 GLN HB* 1 1
143 1 1 1 1 15 GLN H 1 15 GLN HN 1 1
143 1 2 1 1 15 GLN QG 1 15 GLN HGS 1 1
144 1 1 1 1 15 GLN HA 1 15 GLN HA 1 1
144 1 2 1 1 15 GLN QG 1 15 GLN HGS 1 1
145 1 1 1 1 15 GLN HA 1 15 GLN HA 1 1
145 1 2 1 1 16 LYS H 1 16 LYS HN 1 1
146 1 1 1 1 16 LYS H 1 16 LYS HN 1 1
146 1 2 1 1 16 LYS HA 1 16 LYS HA 1 1
147 1 1 1 1 16 LYS H 1 16 LYS HN 1 1
147 1 2 1 1 16 LYS QB 1 16 LYS HB* 1 1
148 1 1 1 1 16 LYS H 1 16 LYS HN 1 1
148 1 2 1 1 16 LYS QD 1 16 LYS HD* 1 1
149 1 1 1 1 16 LYS H 1 16 LYS HN 1 1
149 1 2 1 1 16 LYS QG 1 16 LYS HGR 1 1
150 1 1 1 1 16 LYS H 1 16 LYS HN 1 1
150 1 2 1 1 17 HIS H 1 17 HIS HN 1 1
151 1 1 1 1 16 LYS HA 1 16 LYS HA 1 1
151 1 2 1 1 16 LYS QD 1 16 LYS HD* 1 1
152 1 1 1 1 16 LYS HA 1 16 LYS HA 1 1
152 1 2 1 1 16 LYS QG 1 16 LYS HGR 1 1
153 1 1 1 1 16 LYS HA 1 16 LYS HA 1 1
153 1 2 1 1 17 HIS H 1 17 HIS HN 1 1
154 1 1 1 1 16 LYS QB 1 16 LYS HB* 1 1
154 1 2 1 1 16 LYS QD 1 16 LYS HD* 1 1
155 1 1 1 1 17 HIS H 1 17 HIS HN 1 1
155 1 2 1 1 17 HIS HA 1 17 HIS HA 1 1
156 1 1 1 1 17 HIS H 1 17 HIS HN 1 1
156 1 2 1 1 17 HIS QB 1 17 HIS HBS 1 1
157 1 1 1 1 17 HIS H 1 17 HIS HN 1 1
157 1 2 1 1 18 GLY H 1 18 GLY HN 1 1
158 1 1 1 1 17 HIS HA 1 17 HIS HA 1 1
158 1 2 1 1 17 HIS QB 1 17 HIS HBR 1 1
159 1 1 1 1 17 HIS HA 1 17 HIS HA 1 1
159 1 2 1 1 18 GLY H 1 18 GLY HN 1 1
160 1 1 1 1 17 HIS HA 1 17 HIS HA 1 1
160 1 2 1 1 19 PHE H 1 19 PHE HN 1 1
161 1 1 1 1 17 HIS QB 1 17 HIS HBS 1 1
161 1 2 1 1 18 GLY H 1 18 GLY HN 1 1
162 1 1 1 1 19 PHE H 1 19 PHE HN 1 1
162 1 2 1 1 19 PHE HA 1 19 PHE HA 1 1
163 1 1 1 1 19 PHE H 1 19 PHE HN 1 1
163 1 2 1 1 19 PHE QB 1 19 PHE HB* 1 1
164 1 1 1 1 19 PHE HA 1 19 PHE HA 1 1
164 1 2 1 1 20 HIS H 1 20 HIS HN 1 1
165 1 1 1 1 19 PHE QB 1 19 PHE HB* 1 1
165 1 2 1 1 20 HIS H 1 20 HIS HN 1 1
166 1 1 1 1 20 HIS H 1 20 HIS HN 1 1
166 1 2 1 1 20 HIS HA 1 20 HIS HA 1 1
167 1 1 1 1 20 HIS H 1 20 HIS HN 1 1
167 1 2 1 1 20 HIS HB2 1 20 HIS HBS 1 1
168 1 1 1 1 20 HIS H 1 20 HIS HN 1 1
168 1 2 1 1 20 HIS HB3 1 20 HIS HBR 1 1
169 1 1 1 1 20 HIS HA 1 20 HIS HA 1 1
169 1 2 1 1 20 HIS HB2 1 20 HIS HBS 1 1
170 1 1 1 1 20 HIS HA 1 20 HIS HA 1 1
170 1 2 1 1 20 HIS HB3 1 20 HIS HBR 1 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.8 1.8 2.8 1 1
2 1 . . . . . 2.8 1.8 2.8 1 1
3 1 . . . . . 5.0 3.5 5.0 1 1
4 1 . . . . . 3.5 2.8 3.5 1 1
5 1 . . . . . 3.5 2.8 3.5 1 1
6 1 . . . . . 2.8 1.8 2.8 1 1
7 1 . . . . . 2.8 1.8 3.8 1 1
8 1 . . . . . 2.8 1.8 2.8 1 1
9 1 . . . . . 2.8 1.8 2.8 1 1
10 1 . . . . . 2.8 1.8 3.8 1 1
11 1 . . . . . 2.8 1.8 2.8 1 1
12 1 . . . . . 2.8 1.8 2.8 1 1
13 1 . . . . . 2.8 1.8 2.8 1 1
14 1 . . . . . 2.8 1.8 2.8 1 1
15 1 . . . . . 2.8 1.8 2.8 1 1
16 1 . . . . . 2.8 1.8 2.8 1 1
17 1 . . . . . 3.5 2.8 3.5 1 1
18 1 . . . . . 2.8 1.8 2.8 1 1
19 1 . . . . . 2.8 1.8 2.8 1 1
20 1 . . . . . 2.8 1.8 2.8 1 1
21 1 . . . . . 3.5 2.8 4.5 1 1
22 1 . . . . . 2.8 1.8 2.8 1 1
23 1 . . . . . 2.8 1.8 2.8 1 1
24 1 . . . . . 2.8 1.8 3.8 1 1
25 1 . . . . . 2.8 1.8 2.8 1 1
26 1 . . . . . 3.5 2.8 4.5 1 1
27 1 . . . . . 5.0 3.5 5.0 1 1
28 1 . . . . . 3.5 2.8 3.5 1 1
29 1 . . . . . 3.5 2.8 3.5 1 1
30 1 . . . . . 3.5 2.8 4.5 1 1
31 1 . . . . . 2.8 1.8 2.8 1 1
32 1 . . . . . 2.8 1.8 3.8 1 1
33 1 . . . . . 5.0 3.5 5.0 1 1
34 1 . . . . . 2.8 1.8 2.8 1 1
35 1 . . . . . 2.8 1.8 2.8 1 1
36 1 . . . . . 5.0 3.5 5.0 1 1
37 1 . . . . . 2.8 1.8 3.8 1 1
38 1 . . . . . 2.8 1.8 2.8 1 1
39 1 . . . . . 2.8 1.8 2.8 1 1
40 1 . . . . . 2.8 1.8 3.8 1 1
41 1 . . . . . 2.8 2.8 2.8 1 1
42 1 . . . . . 2.8 1.8 2.8 1 1
43 1 . . . . . 2.8 1.8 2.8 1 1
44 1 . . . . . 2.8 1.8 3.8 1 1
45 1 . . . . . 2.8 1.8 2.8 1 1
46 1 . . . . . 2.8 1.8 2.8 1 1
47 1 . . . . . 5.0 3.5 5.0 1 1
48 1 . . . . . 3.5 2.8 3.5 1 1
49 1 . . . . . 5.0 3.5 5.0 1 1
50 1 . . . . . 2.8 1.8 3.8 1 1
51 1 . . . . . 2.8 1.8 2.8 1 1
52 1 . . . . . 2.8 1.8 2.8 1 1
53 1 . . . . . 2.8 1.8 3.8 1 1
54 1 . . . . . 3.5 2.8 3.5 1 1
55 1 . . . . . 2.8 1.8 2.8 1 1
56 1 . . . . . 2.8 1.8 3.8 1 1
57 1 . . . . . 5.0 3.5 5.0 1 1
58 1 . . . . . 2.8 1.8 2.8 1 1
59 1 . . . . . 2.8 1.8 2.8 1 1
60 1 . . . . . 5.0 3.5 5.0 1 1
61 1 . . . . . 3.5 2.8 3.5 1 1
62 1 . . . . . 3.5 2.8 4.5 1 1
63 1 . . . . . 2.8 1.8 3.8 1 1
64 1 . . . . . 3.5 2.8 4.5 1 1
65 1 . . . . . 2.8 1.8 2.8 1 1
66 1 . . . . . 2.8 1.8 2.8 1 1
67 1 . . . . . 2.8 1.8 3.8 1 1
68 1 . . . . . 2.8 1.8 2.8 1 1
69 1 . . . . . 2.8 1.8 2.8 1 1
70 1 . . . . . 2.8 1.8 2.8 1 1
71 1 . . . . . 2.8 1.8 3.8 1 1
72 1 . . . . . 2.8 1.8 2.8 1 1
73 1 . . . . . 2.8 1.8 2.8 1 1
74 1 . . . . . 2.8 1.8 2.8 1 1
75 1 . . . . . 2.8 1.8 3.8 1 1
76 1 . . . . . 5.0 3.5 5.0 1 1
77 1 . . . . . 2.8 1.8 3.8 1 1
78 1 . . . . . 2.8 1.8 2.8 1 1
79 1 . . . . . 2.8 1.8 2.8 1 1
80 1 . . . . . 2.8 1.8 3.8 1 1
81 1 . . . . . 2.8 1.8 2.8 1 1
82 1 . . . . . 2.8 1.8 2.8 1 1
83 1 . . . . . 2.8 1.8 2.8 1 1
84 1 . . . . . 2.8 1.8 2.8 1 1
85 1 . . . . . 2.8 1.8 2.8 1 1
86 1 . . . . . 2.8 1.8 2.8 1 1
87 1 . . . . . 2.8 1.8 2.8 1 1
88 1 . . . . . 3.5 2.8 4.5 1 1
89 1 . . . . . 2.8 1.8 2.8 1 1
90 1 . . . . . 2.8 1.8 3.8 1 1
91 1 . . . . . 2.8 1.8 2.8 1 1
92 1 . . . . . 2.8 1.8 2.8 1 1
93 1 . . . . . 5.0 3.5 5.0 1 1
94 1 . . . . . 2.8 1.8 2.8 1 1
95 1 . . . . . 3.5 2.8 3.5 1 1
96 1 . . . . . 2.8 1.8 2.8 1 1
97 1 . . . . . 3.5 2.8 3.5 1 1
98 1 . . . . . 3.5 2.8 3.5 1 1
99 1 . . . . . 2.8 1.8 3.8 1 1
100 1 . . . . . 2.8 1.8 2.8 1 1
101 1 . . . . . 2.8 1.8 3.8 1 1
102 1 . . . . . 3.5 2.8 3.5 1 1
103 1 . . . . . 3.5 2.8 3.5 1 1
104 1 . . . . . 2.8 1.8 2.8 1 1
105 1 . . . . . 5.0 3.5 5.0 1 1
106 1 . . . . . 2.8 1.8 2.8 1 1
107 1 . . . . . 2.8 1.8 2.8 1 1
108 1 . . . . . 3.5 2.8 3.5 1 1
109 1 . . . . . 3.5 2.8 3.5 1 1
110 1 . . . . . 3.5 2.8 4.5 1 1
111 1 . . . . . 2.8 1.8 3.8 1 1
112 1 . . . . . 2.8 1.8 2.8 1 1
113 1 . . . . . 2.8 1.8 3.8 1 1
114 1 . . . . . 3.5 2.8 4.5 1 1
115 1 . . . . . 2.8 1.8 2.8 1 1
116 1 . . . . . 2.8 1.8 2.8 1 1
117 1 . . . . . 2.8 1.8 3.8 1 1
118 1 . . . . . 2.8 1.8 2.8 1 1
119 1 . . . . . 3.5 2.8 3.5 1 1
120 1 . . . . . 3.5 2.8 4.5 1 1
121 1 . . . . . 2.8 1.8 2.8 1 1
122 1 . . . . . 3.5 2.8 3.5 1 1
123 1 . . . . . 3.5 2.8 3.5 1 1
124 1 . . . . . 2.8 1.8 2.8 1 1
125 1 . . . . . 2.8 1.8 2.8 1 1
126 1 . . . . . 2.8 1.8 2.8 1 1
127 1 . . . . . 2.8 1.8 2.8 1 1
128 1 . . . . . 2.8 1.8 2.8 1 1
129 1 . . . . . 3.5 2.8 4.5 1 1
130 1 . . . . . 3.5 2.8 3.5 1 1
131 1 . . . . . 3.5 2.8 3.5 1 1
132 1 . . . . . 2.8 1.8 2.8 1 1
133 1 . . . . . 2.8 1.8 3.8 1 1
134 1 . . . . . 2.8 1.8 3.8 1 1
135 1 . . . . . 2.8 1.8 2.8 1 1
136 1 . . . . . 2.8 1.8 3.8 1 1
137 1 . . . . . 3.5 2.8 3.5 1 1
138 1 . . . . . 3.5 2.8 3.5 1 1
139 1 . . . . . 2.8 1.8 2.8 1 1
140 1 . . . . . 2.8 1.8 4.8 1 1
141 1 . . . . . 2.8 1.8 2.8 1 1
142 1 . . . . . 2.8 1.8 3.8 1 1
143 1 . . . . . 2.8 1.8 2.8 1 1
144 1 . . . . . 2.8 1.8 2.8 1 1
145 1 . . . . . 3.5 2.8 3.5 1 1
146 1 . . . . . 2.8 1.8 2.8 1 1
147 1 . . . . . 2.8 1.8 3.8 1 1
148 1 . . . . . 2.8 1.8 3.8 1 1
149 1 . . . . . 2.8 1.8 2.8 1 1
150 1 . . . . . 2.8 1.8 2.8 1 1
151 1 . . . . . 2.8 1.8 3.8 1 1
152 1 . . . . . 2.8 1.8 2.8 1 1
153 1 . . . . . 2.8 1.8 2.8 1 1
154 1 . . . . . 2.8 1.8 4.8 1 1
155 1 . . . . . 3.5 2.8 3.5 1 1
156 1 . . . . . 2.8 1.8 2.8 1 1
157 1 . . . . . 2.8 1.8 2.8 1 1
158 1 . . . . . 2.8 1.8 2.8 1 1
159 1 . . . . . 2.8 1.8 2.8 1 1
160 1 . . . . . 5.0 3.5 5.0 1 1
161 1 . . . . . 3.5 2.8 3.5 1 1
162 1 . . . . . 2.8 1.8 2.8 1 1
163 1 . . . . . 2.8 1.8 3.8 1 1
164 1 . . . . . 2.8 1.8 2.8 1 1
165 1 . . . . . 3.5 2.8 4.5 1 1
166 1 . . . . . 3.5 2.8 3.5 1 1
167 1 . . . . . 3.5 2.8 3.5 1 1
168 1 . . . . . 3.5 2.8 3.5 1 1
169 1 . . . . . 2.8 1.8 2.8 1 1
170 1 . . . . . 2.8 1.8 2.8 1 1
stop_
save_
save_Discover_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID 1
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID .
_Torsion_angle_constraint_list.Block_ID .
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . 1 1 1 TYR CA 1 1 1 TYR C 1 1 2 THR N 1 1 2 THR CA 178.0 179.99998 1 1 TYR CA 1 1 TYR C 1 2 THR N 1 2 THR CA 1 1
2 . 1 1 2 THR CA 1 1 2 THR C 1 1 3 ASN N 1 1 3 ASN CA 178.0 179.99998 1 2 THR CA 1 2 THR C 1 3 ASN N 1 3 ASN CA 1 1
3 . 1 1 3 ASN CA 1 1 3 ASN C 1 1 4 GLN N 1 1 4 GLN CA 178.0 179.99998 1 3 ASN CA 1 3 ASN C 1 4 GLN N 1 4 GLN CA 1 1
4 . 1 1 4 GLN CA 1 1 4 GLN C 1 1 5 ASN N 1 1 5 ASN CA 178.0 179.99998 1 4 GLN CA 1 4 GLN C 1 5 ASN N 1 5 ASN CA 1 1
5 . 1 1 5 ASN CA 1 1 5 ASN C 1 1 6 ILE N 1 1 6 ILE CA 178.0 179.99998 1 5 ASN CA 1 5 ASN C 1 6 ILE N 1 6 ILE CA 1 1
6 . 1 1 6 ILE CA 1 1 6 ILE C 1 1 7 ASN N 1 1 7 ASN CA 178.0 179.99998 1 6 ILE CA 1 6 ILE C 1 7 ASN N 1 7 ASN CA 1 1
7 . 1 1 7 ASN CA 1 1 7 ASN C 1 1 8 ILE N 1 1 8 ILE CA 178.0 179.99998 1 7 ASN CA 1 7 ASN C 1 8 ILE N 1 8 ILE CA 1 1
8 . 1 1 8 ILE CA 1 1 8 ILE C 1 1 9 SER N 1 1 9 SER CA 178.0 179.99998 1 8 ILE CA 1 8 ILE C 1 9 SER N 1 9 SER CA 1 1
9 . 1 1 9 SER CA 1 1 9 SER C 1 1 10 GLN N 1 1 10 GLN CA 178.0 179.99998 1 9 SER CA 1 9 SER C 1 10 GLN N 1 10 GLN CA 1 1
10 . 1 1 10 GLN CA 1 1 10 GLN C 1 1 11 GLU N 1 1 11 GLU CA 178.0 179.99998 1 10 GLN CA 1 10 GLN C 1 11 GLU N 1 11 GLU CA 1 1
11 . 1 1 11 GLU CA 1 1 11 GLU C 1 1 12 ARG N 1 1 12 ARG CA 178.0 179.99998 1 11 GLU CA 1 11 GLU C 1 12 ARG N 1 12 ARG CA 1 1
12 . 1 1 12 ARG CA 1 1 12 ARG C 1 1 13 ASP N 1 1 13 ASP CA 178.0 179.99998 1 12 ARG CA 1 12 ARG C 1 13 ASP N 1 13 ASP CA 1 1
13 . 1 1 13 ASP CA 1 1 13 ASP C 1 1 14 LEU N 1 1 14 LEU CA 178.0 179.99998 1 13 ASP CA 1 13 ASP C 1 14 LEU N 1 14 LEU CA 1 1
14 . 1 1 14 LEU CA 1 1 14 LEU C 1 1 15 GLN N 1 1 15 GLN CA 178.0 179.99998 1 14 LEU CA 1 14 LEU C 1 15 GLN N 1 15 GLN CA 1 1
15 . 1 1 15 GLN CA 1 1 15 GLN C 1 1 16 LYS N 1 1 16 LYS CA 178.0 179.99998 1 15 GLN CA 1 15 GLN C 1 16 LYS N 1 16 LYS CA 1 1
16 . 1 1 16 LYS CA 1 1 16 LYS C 1 1 17 HIS N 1 1 17 HIS CA 178.0 179.99998 1 16 LYS CA 1 16 LYS C 1 17 HIS N 1 17 HIS CA 1 1
17 . 1 1 17 HIS CA 1 1 17 HIS C 1 1 18 GLY N 1 1 18 GLY CA 178.0 179.99998 1 17 HIS CA 1 17 HIS C 1 18 GLY N 1 18 GLY CA 1 1
18 . 1 1 18 GLY CA 1 1 18 GLY C 1 1 19 PHE N 1 1 19 PHE CA 178.0 179.99998 1 18 GLY CA 1 18 GLY C 1 19 PHE N 1 19 PHE CA 1 1
19 . 1 1 19 PHE CA 1 1 19 PHE C 1 1 20 HIS N 1 1 20 HIS CA 178.0 179.99998 1 19 PHE CA 1 19 PHE C 1 20 HIS N 1 20 HIS CA 1 1
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 TYR C C -16.054 -0.327 0.276 1.00 . A A . 1 TYR C 1 1
1 2 1 1 1 TYR CA C -17.031 -0.690 -0.882 1.00 . A A . 1 TYR CA 1 1
1 3 1 1 1 TYR CB C -18.264 -1.546 -0.499 1.00 . A A . 1 TYR CB 1 1
1 4 1 1 1 TYR CD1 C -20.128 0.046 0.210 1.00 . A A . 1 TYR CD1 1 1
1 5 1 1 1 TYR CD2 C -19.136 -1.373 1.894 1.00 . A A . 1 TYR CD2 1 1
1 6 1 1 1 TYR CE1 C -20.971 0.598 1.173 1.00 . A A . 1 TYR CE1 1 1
1 7 1 1 1 TYR CE2 C -19.978 -0.819 2.856 1.00 . A A . 1 TYR CE2 1 1
1 8 1 1 1 TYR CG C -19.202 -0.942 0.564 1.00 . A A . 1 TYR CG 1 1
1 9 1 1 1 TYR CZ C -20.895 0.166 2.496 1.00 . A A . 1 TYR CZ 1 1
1 10 1 1 1 TYR H1 H -16.209 -2.352 -2.084 1.00 . A A . 1 TYR H1 1 1
1 11 1 1 1 TYR HA H -17.483 0.242 -1.221 1.00 . A A . 1 TYR HA 1 1
1 12 1 1 1 TYR HB2 H -18.865 -1.763 -1.409 1.00 . A A . 1 TYR HB2 1 1
1 13 1 1 1 TYR HB3 H -17.884 -2.520 -0.165 1.00 . A A . 1 TYR HB3 1 1
1 14 1 1 1 TYR HD1 H -20.196 0.393 -0.811 1.00 . A A . 1 TYR HD1 1 1
1 15 1 1 1 TYR HD2 H -18.429 -2.135 2.190 1.00 . A A . 1 TYR HD2 1 1
1 16 1 1 1 TYR HE1 H -21.681 1.362 0.890 1.00 . A A . 1 TYR HE1 1 1
1 17 1 1 1 TYR HE2 H -19.916 -1.156 3.881 1.00 . A A . 1 TYR HE2 1 1
1 18 1 1 1 TYR HH H -22.287 1.367 3.026 1.00 . A A . 1 TYR HH 1 1
1 19 1 1 1 TYR N N -16.319 -1.334 -2.021 1.00 . A A . 1 TYR N 1 1
1 20 1 1 1 TYR O O -15.774 0.857 0.485 1.00 . A A . 1 TYR O 1 1
1 21 1 1 1 TYR OH O -21.725 0.710 3.443 1.00 . A A . 1 TYR OH 1 1
1 22 1 1 2 THR C C -13.153 -0.845 1.651 1.00 . A A . 2 THR C 1 1
1 23 1 1 2 THR CA C -14.602 -1.145 2.140 1.00 . A A . 2 THR CA 1 1
1 24 1 1 2 THR CB C -14.760 -2.331 3.132 1.00 . A A . 2 THR CB 1 1
1 25 1 1 2 THR CG2 C -13.774 -2.359 4.313 1.00 . A A . 2 THR CG2 1 1
1 26 1 1 2 THR H H -15.894 -2.262 0.746 1.00 . A A . 2 THR H 1 1
1 27 1 1 2 THR HA H -14.928 -0.284 2.727 1.00 . A A . 2 THR HA 1 1
1 28 1 1 2 THR HB H -14.614 -3.248 2.556 1.00 . A A . 2 THR HB 1 1
1 29 1 1 2 THR HG1 H -16.172 -1.538 4.176 1.00 . A A . 2 THR HG1 1 1
1 30 1 1 2 THR HG21 H -13.844 -1.441 4.925 1.00 . A A . 2 THR HG21 1 1
1 31 1 1 2 THR HG22 H -12.728 -2.451 3.967 1.00 . A A . 2 THR HG22 1 1
1 32 1 1 2 THR HG23 H -13.967 -3.223 4.973 1.00 . A A . 2 THR HG23 1 1
1 33 1 1 2 THR N N -15.543 -1.336 1.004 1.00 . A A . 2 THR N 1 1
1 34 1 1 2 THR O O -12.686 0.289 1.792 1.00 . A A . 2 THR O 1 1
1 35 1 1 2 THR OG1 O -16.079 -2.352 3.675 1.00 . A A . 2 THR OG1 1 1
1 36 1 1 3 ASN C C -10.038 -1.533 1.724 1.00 . A A . 3 ASN C 1 1
1 37 1 1 3 ASN CA C -11.068 -1.759 0.571 1.00 . A A . 3 ASN CA 1 1
1 38 1 1 3 ASN CB C -10.876 -0.762 -0.617 1.00 . A A . 3 ASN CB 1 1
1 39 1 1 3 ASN CG C -11.775 -0.987 -1.849 1.00 . A A . 3 ASN CG 1 1
1 40 1 1 3 ASN H H -12.994 -2.737 1.059 1.00 . A A . 3 ASN H 1 1
1 41 1 1 3 ASN HA H -10.842 -2.757 0.146 1.00 . A A . 3 ASN HA 1 1
1 42 1 1 3 ASN HB2 H -11.032 0.275 -0.263 1.00 . A A . 3 ASN HB2 1 1
1 43 1 1 3 ASN HB3 H -9.816 -0.778 -0.938 1.00 . A A . 3 ASN HB3 1 1
1 44 1 1 3 ASN HD21 H -10.486 -2.332 -2.595 1.00 . A A . 3 ASN HD21 1 1
1 45 1 1 3 ASN HD22 H -12.000 -1.986 -3.573 1.00 . A A . 3 ASN HD22 1 1
1 46 1 1 3 ASN N N -12.465 -1.860 1.090 1.00 . A A . 3 ASN N 1 1
1 47 1 1 3 ASN ND2 N -11.382 -1.861 -2.764 1.00 . A A . 3 ASN ND2 1 1
1 48 1 1 3 ASN O O -9.457 -0.452 1.860 1.00 . A A . 3 ASN O 1 1
1 49 1 1 3 ASN OD1 O -12.830 -0.368 -1.981 1.00 . A A . 3 ASN OD1 1 1
1 50 1 1 4 GLN C C -7.481 -3.067 3.203 1.00 . A A . 4 GLN C 1 1
1 51 1 1 4 GLN CA C -8.868 -2.554 3.683 1.00 . A A . 4 GLN CA 1 1
1 52 1 1 4 GLN CB C -9.465 -3.257 4.925 1.00 . A A . 4 GLN CB 1 1
1 53 1 1 4 GLN CD C -8.151 -1.903 6.746 1.00 . A A . 4 GLN CD 1 1
1 54 1 1 4 GLN CG C -8.596 -3.277 6.209 1.00 . A A . 4 GLN CG 1 1
1 55 1 1 4 GLN H H -10.463 -3.363 2.441 1.00 . A A . 4 GLN H 1 1
1 56 1 1 4 GLN HA H -8.766 -1.530 4.012 1.00 . A A . 4 GLN HA 1 1
1 57 1 1 4 GLN HB2 H -10.443 -2.795 5.177 1.00 . A A . 4 GLN HB2 1 1
1 58 1 1 4 GLN HB3 H -9.685 -4.291 4.638 1.00 . A A . 4 GLN HB3 1 1
1 59 1 1 4 GLN HE21 H -10.027 -1.477 7.296 1.00 . A A . 4 GLN HE21 1 1
1 60 1 1 4 GLN HE22 H -8.745 -0.214 7.652 1.00 . A A . 4 GLN HE22 1 1
1 61 1 1 4 GLN HG2 H -9.141 -3.821 7.003 1.00 . A A . 4 GLN HG2 1 1
1 62 1 1 4 GLN HG3 H -7.696 -3.892 6.024 1.00 . A A . 4 GLN HG3 1 1
1 63 1 1 4 GLN N N -9.837 -2.570 2.562 1.00 . A A . 4 GLN N 1 1
1 64 1 1 4 GLN NE2 N -9.063 -1.129 7.315 1.00 . A A . 4 GLN NE2 1 1
1 65 1 1 4 GLN O O -6.518 -2.297 3.180 1.00 . A A . 4 GLN O 1 1
1 66 1 1 4 GLN OE1 O -6.982 -1.529 6.651 1.00 . A A . 4 GLN OE1 1 1
1 67 1 1 5 ASN C C -5.707 -4.471 0.889 1.00 . A A . 5 ASN C 1 1
1 68 1 1 5 ASN CA C -6.164 -4.990 2.286 1.00 . A A . 5 ASN CA 1 1
1 69 1 1 5 ASN CB C -6.375 -6.527 2.271 1.00 . A A . 5 ASN CB 1 1
1 70 1 1 5 ASN CG C -5.089 -7.357 2.449 1.00 . A A . 5 ASN CG 1 1
1 71 1 1 5 ASN H H -8.301 -4.852 2.857 1.00 . A A . 5 ASN H 1 1
1 72 1 1 5 ASN HA H -5.354 -4.727 2.989 1.00 . A A . 5 ASN HA 1 1
1 73 1 1 5 ASN HB2 H -7.068 -6.818 3.080 1.00 . A A . 5 ASN HB2 1 1
1 74 1 1 5 ASN HB3 H -6.916 -6.826 1.348 1.00 . A A . 5 ASN HB3 1 1
1 75 1 1 5 ASN HD21 H -4.689 -7.153 0.512 1.00 . A A . 5 ASN HD21 1 1
1 76 1 1 5 ASN HD22 H -3.501 -8.144 1.505 1.00 . A A . 5 ASN HD22 1 1
1 77 1 1 5 ASN N N -7.405 -4.355 2.818 1.00 . A A . 5 ASN N 1 1
1 78 1 1 5 ASN ND2 N -4.366 -7.609 1.372 1.00 . A A . 5 ASN ND2 1 1
1 79 1 1 5 ASN O O -4.506 -4.354 0.628 1.00 . A A . 5 ASN O 1 1
1 80 1 1 5 ASN OD1 O -4.741 -7.774 3.553 1.00 . A A . 5 ASN OD1 1 1
1 81 1 1 6 ILE C C -5.724 -2.220 -1.273 1.00 . A A . 6 ILE C 1 1
1 82 1 1 6 ILE CA C -6.411 -3.628 -1.359 1.00 . A A . 6 ILE CA 1 1
1 83 1 1 6 ILE CB C -7.714 -3.676 -2.209 1.00 . A A . 6 ILE CB 1 1
1 84 1 1 6 ILE CD1 C -7.487 -6.175 -3.096 1.00 . A A . 6 ILE CD1 1 1
1 85 1 1 6 ILE CG1 C -8.311 -5.109 -2.348 1.00 . A A . 6 ILE CG1 1 1
1 86 1 1 6 ILE CG2 C -7.597 -3.014 -3.608 1.00 . A A . 6 ILE CG2 1 1
1 87 1 1 6 ILE H H -7.571 -4.599 0.256 1.00 . A A . 6 ILE H 1 1
1 88 1 1 6 ILE HA H -5.783 -4.328 -1.903 1.00 . A A . 6 ILE HA 1 1
1 89 1 1 6 ILE HB H -8.448 -3.080 -1.652 1.00 . A A . 6 ILE HB 1 1
1 90 1 1 6 ILE HD11 H -7.247 -5.865 -4.129 1.00 . A A . 6 ILE HD11 1 1
1 91 1 1 6 ILE HD12 H -6.534 -6.397 -2.582 1.00 . A A . 6 ILE HD12 1 1
1 92 1 1 6 ILE HD13 H -8.045 -7.126 -3.165 1.00 . A A . 6 ILE HD13 1 1
1 93 1 1 6 ILE HG12 H -8.565 -5.510 -1.345 1.00 . A A . 6 ILE HG12 1 1
1 94 1 1 6 ILE HG13 H -9.269 -4.997 -2.857 1.00 . A A . 6 ILE HG13 1 1
1 95 1 1 6 ILE HG21 H -6.805 -3.479 -4.224 1.00 . A A . 6 ILE HG21 1 1
1 96 1 1 6 ILE HG22 H -7.359 -1.939 -3.531 1.00 . A A . 6 ILE HG22 1 1
1 97 1 1 6 ILE HG23 H -8.543 -3.081 -4.177 1.00 . A A . 6 ILE HG23 1 1
1 98 1 1 6 ILE N N -6.670 -4.183 0.000 1.00 . A A . 6 ILE N 1 1
1 99 1 1 6 ILE O O -4.730 -1.976 -1.962 1.00 . A A . 6 ILE O 1 1
1 100 1 1 7 ASN C C -4.338 0.084 0.562 1.00 . A A . 7 ASN C 1 1
1 101 1 1 7 ASN CA C -5.715 0.015 -0.152 1.00 . A A . 7 ASN CA 1 1
1 102 1 1 7 ASN CB C -6.812 0.884 0.524 1.00 . A A . 7 ASN CB 1 1
1 103 1 1 7 ASN CG C -6.560 2.406 0.534 1.00 . A A . 7 ASN CG 1 1
1 104 1 1 7 ASN H H -6.975 -1.755 0.194 1.00 . A A . 7 ASN H 1 1
1 105 1 1 7 ASN HA H -5.534 0.412 -1.151 1.00 . A A . 7 ASN HA 1 1
1 106 1 1 7 ASN HB2 H -7.794 0.706 0.040 1.00 . A A . 7 ASN HB2 1 1
1 107 1 1 7 ASN HB3 H -6.956 0.545 1.568 1.00 . A A . 7 ASN HB3 1 1
1 108 1 1 7 ASN HD21 H -7.267 2.585 -1.339 1.00 . A A . 7 ASN HD21 1 1
1 109 1 1 7 ASN HD22 H -6.680 4.113 -0.512 1.00 . A A . 7 ASN HD22 1 1
1 110 1 1 7 ASN N N -6.255 -1.338 -0.399 1.00 . A A . 7 ASN N 1 1
1 111 1 1 7 ASN ND2 N -6.848 3.101 -0.557 1.00 . A A . 7 ASN ND2 1 1
1 112 1 1 7 ASN O O -3.548 0.952 0.183 1.00 . A A . 7 ASN O 1 1
1 113 1 1 7 ASN OD1 O -6.113 2.972 1.531 1.00 . A A . 7 ASN OD1 1 1
1 114 1 1 8 ILE C C -1.491 -1.089 1.244 1.00 . A A . 8 ILE C 1 1
1 115 1 1 8 ILE CA C -2.684 -0.785 2.212 1.00 . A A . 8 ILE CA 1 1
1 116 1 1 8 ILE CB C -2.697 -1.626 3.533 1.00 . A A . 8 ILE CB 1 1
1 117 1 1 8 ILE CD1 C -1.889 -4.082 3.056 1.00 . A A . 8 ILE CD1 1 1
1 118 1 1 8 ILE CG1 C -3.046 -3.137 3.412 1.00 . A A . 8 ILE CG1 1 1
1 119 1 1 8 ILE CG2 C -3.577 -0.964 4.625 1.00 . A A . 8 ILE CG2 1 1
1 120 1 1 8 ILE H H -4.809 -1.279 1.979 1.00 . A A . 8 ILE H 1 1
1 121 1 1 8 ILE HA H -2.529 0.254 2.559 1.00 . A A . 8 ILE HA 1 1
1 122 1 1 8 ILE HB H -1.682 -1.562 3.927 1.00 . A A . 8 ILE HB 1 1
1 123 1 1 8 ILE HD11 H -1.457 -3.873 2.064 1.00 . A A . 8 ILE HD11 1 1
1 124 1 1 8 ILE HD12 H -2.233 -5.132 3.032 1.00 . A A . 8 ILE HD12 1 1
1 125 1 1 8 ILE HD13 H -1.068 -4.017 3.793 1.00 . A A . 8 ILE HD13 1 1
1 126 1 1 8 ILE HG12 H -3.483 -3.512 4.359 1.00 . A A . 8 ILE HG12 1 1
1 127 1 1 8 ILE HG13 H -3.839 -3.244 2.658 1.00 . A A . 8 ILE HG13 1 1
1 128 1 1 8 ILE HG21 H -3.285 0.088 4.803 1.00 . A A . 8 ILE HG21 1 1
1 129 1 1 8 ILE HG22 H -3.485 -1.482 5.598 1.00 . A A . 8 ILE HG22 1 1
1 130 1 1 8 ILE HG23 H -4.650 -0.962 4.358 1.00 . A A . 8 ILE HG23 1 1
1 131 1 1 8 ILE N N -4.019 -0.797 1.538 1.00 . A A . 8 ILE N 1 1
1 132 1 1 8 ILE O O -0.415 -0.511 1.415 1.00 . A A . 8 ILE O 1 1
1 133 1 1 9 SER C C -0.439 -1.113 -1.744 1.00 . A A . 9 SER C 1 1
1 134 1 1 9 SER CA C -0.667 -2.316 -0.784 1.00 . A A . 9 SER CA 1 1
1 135 1 1 9 SER CB C -1.098 -3.582 -1.554 1.00 . A A . 9 SER CB 1 1
1 136 1 1 9 SER H H -2.627 -2.401 0.248 1.00 . A A . 9 SER H 1 1
1 137 1 1 9 SER HA H 0.288 -2.497 -0.257 1.00 . A A . 9 SER HA 1 1
1 138 1 1 9 SER HB2 H -1.515 -4.330 -0.860 1.00 . A A . 9 SER HB2 1 1
1 139 1 1 9 SER HB3 H -1.910 -3.359 -2.277 1.00 . A A . 9 SER HB3 1 1
1 140 1 1 9 SER HG H -0.331 -4.926 -2.694 1.00 . A A . 9 SER HG 1 1
1 141 1 1 9 SER N N -1.691 -1.981 0.246 1.00 . A A . 9 SER N 1 1
1 142 1 1 9 SER O O 0.713 -0.780 -2.035 1.00 . A A . 9 SER O 1 1
1 143 1 1 9 SER OG O 0.007 -4.146 -2.247 1.00 . A A . 9 SER OG 1 1
1 144 1 1 10 GLN C C -0.707 1.916 -2.404 1.00 . A A . 10 GLN C 1 1
1 145 1 1 10 GLN CA C -1.481 0.733 -3.090 1.00 . A A . 10 GLN CA 1 1
1 146 1 1 10 GLN CB C -2.912 1.198 -3.477 1.00 . A A . 10 GLN CB 1 1
1 147 1 1 10 GLN CD C -5.060 0.791 -4.835 1.00 . A A . 10 GLN CD 1 1
1 148 1 1 10 GLN CG C -3.689 0.240 -4.409 1.00 . A A . 10 GLN CG 1 1
1 149 1 1 10 GLN H H -2.393 -1.023 -2.032 1.00 . A A . 10 GLN H 1 1
1 150 1 1 10 GLN HA H -0.977 0.456 -4.034 1.00 . A A . 10 GLN HA 1 1
1 151 1 1 10 GLN HB2 H -3.508 1.395 -2.564 1.00 . A A . 10 GLN HB2 1 1
1 152 1 1 10 GLN HB3 H -2.842 2.179 -3.988 1.00 . A A . 10 GLN HB3 1 1
1 153 1 1 10 GLN HE21 H -5.910 0.077 -3.163 1.00 . A A . 10 GLN HE21 1 1
1 154 1 1 10 GLN HE22 H -6.996 0.972 -4.341 1.00 . A A . 10 GLN HE22 1 1
1 155 1 1 10 GLN HG2 H -3.083 0.053 -5.317 1.00 . A A . 10 GLN HG2 1 1
1 156 1 1 10 GLN HG3 H -3.809 -0.750 -3.929 1.00 . A A . 10 GLN HG3 1 1
1 157 1 1 10 GLN N N -1.539 -0.477 -2.213 1.00 . A A . 10 GLN N 1 1
1 158 1 1 10 GLN NE2 N -6.094 0.593 -4.031 1.00 . A A . 10 GLN NE2 1 1
1 159 1 1 10 GLN O O 0.032 2.639 -3.076 1.00 . A A . 10 GLN O 1 1
1 160 1 1 10 GLN OE1 O -5.200 1.402 -5.894 1.00 . A A . 10 GLN OE1 1 1
1 161 1 1 11 GLU C C 1.315 2.831 -0.065 1.00 . A A . 11 GLU C 1 1
1 162 1 1 11 GLU CA C -0.203 3.109 -0.246 1.00 . A A . 11 GLU CA 1 1
1 163 1 1 11 GLU CB C -0.900 3.252 1.132 1.00 . A A . 11 GLU CB 1 1
1 164 1 1 11 GLU CD C -3.016 3.978 2.390 1.00 . A A . 11 GLU CD 1 1
1 165 1 1 11 GLU CG C -2.254 3.980 1.062 1.00 . A A . 11 GLU CG 1 1
1 166 1 1 11 GLU H H -1.462 1.330 -0.656 1.00 . A A . 11 GLU H 1 1
1 167 1 1 11 GLU HA H -0.276 4.066 -0.787 1.00 . A A . 11 GLU HA 1 1
1 168 1 1 11 GLU HB2 H -1.019 2.254 1.601 1.00 . A A . 11 GLU HB2 1 1
1 169 1 1 11 GLU HB3 H -0.252 3.819 1.828 1.00 . A A . 11 GLU HB3 1 1
1 170 1 1 11 GLU HE2 H -3.944 2.735 3.566 1.00 . A A . 11 GLU HE2 1 1
1 171 1 1 11 GLU HG2 H -2.060 5.022 0.749 1.00 . A A . 11 GLU HG2 1 1
1 172 1 1 11 GLU HG3 H -2.887 3.541 0.269 1.00 . A A . 11 GLU HG3 1 1
1 173 1 1 11 GLU N N -0.893 2.082 -1.072 1.00 . A A . 11 GLU N 1 1
1 174 1 1 11 GLU O O 2.106 3.773 -0.158 1.00 . A A . 11 GLU O 1 1
1 175 1 1 11 GLU OE1 O -3.202 4.990 3.064 1.00 . A A . 11 GLU OE1 1 1
1 176 1 1 11 GLU OE2 O -3.466 2.729 2.733 1.00 . A A . 11 GLU OE2 1 1
1 177 1 1 12 ARG C C 3.945 1.467 -0.976 1.00 . A A . 12 ARG C 1 1
1 178 1 1 12 ARG CA C 3.152 1.173 0.326 1.00 . A A . 12 ARG CA 1 1
1 179 1 1 12 ARG CB C 3.223 -0.312 0.781 1.00 . A A . 12 ARG CB 1 1
1 180 1 1 12 ARG CD C 5.546 -0.269 2.041 1.00 . A A . 12 ARG CD 1 1
1 181 1 1 12 ARG CG C 4.631 -0.928 0.985 1.00 . A A . 12 ARG CG 1 1
1 182 1 1 12 ARG CZ C 5.358 -1.441 4.261 1.00 . A A . 12 ARG CZ 1 1
1 183 1 1 12 ARG H H 0.949 0.955 0.476 1.00 . A A . 12 ARG H 1 1
1 184 1 1 12 ARG HA H 3.573 1.790 1.138 1.00 . A A . 12 ARG HA 1 1
1 185 1 1 12 ARG HB2 H 2.657 -0.426 1.728 1.00 . A A . 12 ARG HB2 1 1
1 186 1 1 12 ARG HB3 H 2.689 -0.941 0.039 1.00 . A A . 12 ARG HB3 1 1
1 187 1 1 12 ARG HD2 H 6.567 -0.681 1.938 1.00 . A A . 12 ARG HD2 1 1
1 188 1 1 12 ARG HD3 H 5.663 0.807 1.816 1.00 . A A . 12 ARG HD3 1 1
1 189 1 1 12 ARG HG2 H 4.517 -2.002 1.226 1.00 . A A . 12 ARG HG2 1 1
1 190 1 1 12 ARG HG3 H 5.163 -0.922 0.016 1.00 . A A . 12 ARG HG3 1 1
1 191 1 1 12 ARG HH11 H 6.496 -2.473 2.961 1.00 . A A . 12 ARG HH11 1 1
1 192 1 1 12 ARG HH12 H 6.266 -3.199 4.631 1.00 . A A . 12 ARG HH12 1 1
1 193 1 1 12 ARG HH21 H 4.274 -0.613 5.727 1.00 . A A . 12 ARG HH21 1 1
1 194 1 1 12 ARG HH22 H 5.093 -2.215 6.089 1.00 . A A . 12 ARG HH22 1 1
1 195 1 1 12 ARG N N 1.718 1.564 0.188 1.00 . A A . 12 ARG N 1 1
1 196 1 1 12 ARG NE N 5.066 -0.411 3.440 1.00 . A A . 12 ARG NE 1 1
1 197 1 1 12 ARG NH1 N 6.119 -2.478 3.915 1.00 . A A . 12 ARG NH1 1 1
1 198 1 1 12 ARG NH2 N 4.858 -1.421 5.483 1.00 . A A . 12 ARG NH2 1 1
1 199 1 1 12 ARG O O 5.035 2.033 -0.907 1.00 . A A . 12 ARG O 1 1
1 200 1 1 13 ASP C C 4.141 2.873 -3.754 1.00 . A A . 13 ASP C 1 1
1 201 1 1 13 ASP CA C 3.962 1.347 -3.475 1.00 . A A . 13 ASP CA 1 1
1 202 1 1 13 ASP CB C 3.066 0.670 -4.544 1.00 . A A . 13 ASP CB 1 1
1 203 1 1 13 ASP CG C 3.773 0.408 -5.880 1.00 . A A . 13 ASP CG 1 1
1 204 1 1 13 ASP H H 2.453 0.663 -2.007 1.00 . A A . 13 ASP H 1 1
1 205 1 1 13 ASP HA H 4.963 0.894 -3.452 1.00 . A A . 13 ASP HA 1 1
1 206 1 1 13 ASP HB2 H 2.668 -0.285 -4.155 1.00 . A A . 13 ASP HB2 1 1
1 207 1 1 13 ASP HB3 H 2.162 1.288 -4.732 1.00 . A A . 13 ASP HB3 1 1
1 208 1 1 13 ASP HD2 H 4.235 -1.317 -5.104 1.00 . A A . 13 ASP HD2 1 1
1 209 1 1 13 ASP N N 3.376 1.087 -2.137 1.00 . A A . 13 ASP N 1 1
1 210 1 1 13 ASP O O 5.182 3.277 -4.281 1.00 . A A . 13 ASP O 1 1
1 211 1 1 13 ASP OD1 O 3.801 1.222 -6.802 1.00 . A A . 13 ASP OD1 1 1
1 212 1 1 13 ASP OD2 O 4.366 -0.828 -5.920 1.00 . A A . 13 ASP OD2 1 1
1 213 1 1 14 LEU C C 4.356 5.814 -2.729 1.00 . A A . 14 LEU C 1 1
1 214 1 1 14 LEU CA C 3.166 5.169 -3.514 1.00 . A A . 14 LEU CA 1 1
1 215 1 1 14 LEU CB C 1.792 5.762 -3.073 1.00 . A A . 14 LEU CB 1 1
1 216 1 1 14 LEU CD1 C 1.483 7.596 -4.876 1.00 . A A . 14 LEU CD1 1 1
1 217 1 1 14 LEU CD2 C 0.259 7.758 -2.674 1.00 . A A . 14 LEU CD2 1 1
1 218 1 1 14 LEU CG C 1.546 7.271 -3.369 1.00 . A A . 14 LEU CG 1 1
1 219 1 1 14 LEU H H 2.281 3.165 -3.139 1.00 . A A . 14 LEU H 1 1
1 220 1 1 14 LEU HA H 3.258 5.379 -4.591 1.00 . A A . 14 LEU HA 1 1
1 221 1 1 14 LEU HB2 H 0.971 5.183 -3.547 1.00 . A A . 14 LEU HB2 1 1
1 222 1 1 14 LEU HB3 H 1.672 5.605 -1.981 1.00 . A A . 14 LEU HB3 1 1
1 223 1 1 14 LEU HD11 H 1.299 8.672 -5.055 1.00 . A A . 14 LEU HD11 1 1
1 224 1 1 14 LEU HD12 H 2.432 7.354 -5.389 1.00 . A A . 14 LEU HD12 1 1
1 225 1 1 14 LEU HD13 H 0.679 7.035 -5.389 1.00 . A A . 14 LEU HD13 1 1
1 226 1 1 14 LEU HD21 H -0.640 7.232 -3.047 1.00 . A A . 14 LEU HD21 1 1
1 227 1 1 14 LEU HD22 H 0.094 8.841 -2.830 1.00 . A A . 14 LEU HD22 1 1
1 228 1 1 14 LEU HD23 H 0.302 7.599 -1.580 1.00 . A A . 14 LEU HD23 1 1
1 229 1 1 14 LEU HG H 2.381 7.853 -2.935 1.00 . A A . 14 LEU HG 1 1
1 230 1 1 14 LEU N N 3.131 3.690 -3.372 1.00 . A A . 14 LEU N 1 1
1 231 1 1 14 LEU O O 4.975 6.746 -3.251 1.00 . A A . 14 LEU O 1 1
1 232 1 1 15 GLN C C 6.806 4.697 -0.290 1.00 . A A . 15 GLN C 1 1
1 233 1 1 15 GLN CA C 5.799 5.824 -0.685 1.00 . A A . 15 GLN CA 1 1
1 234 1 1 15 GLN CB C 5.261 6.638 0.526 1.00 . A A . 15 GLN CB 1 1
1 235 1 1 15 GLN CD C 4.160 8.835 1.304 1.00 . A A . 15 GLN CD 1 1
1 236 1 1 15 GLN CG C 4.552 7.945 0.115 1.00 . A A . 15 GLN CG 1 1
1 237 1 1 15 GLN H H 4.106 4.470 -1.264 1.00 . A A . 15 GLN H 1 1
1 238 1 1 15 GLN HA H 6.411 6.526 -1.285 1.00 . A A . 15 GLN HA 1 1
1 239 1 1 15 GLN HB2 H 4.589 6.014 1.146 1.00 . A A . 15 GLN HB2 1 1
1 240 1 1 15 GLN HB3 H 6.108 6.903 1.188 1.00 . A A . 15 GLN HB3 1 1
1 241 1 1 15 GLN HE21 H 2.304 8.072 1.304 1.00 . A A . 15 GLN HE21 1 1
1 242 1 1 15 GLN HE22 H 2.686 9.348 2.566 1.00 . A A . 15 GLN HE22 1 1
1 243 1 1 15 GLN HG2 H 5.233 8.506 -0.555 1.00 . A A . 15 GLN HG2 1 1
1 244 1 1 15 GLN HG3 H 3.664 7.700 -0.504 1.00 . A A . 15 GLN HG3 1 1
1 245 1 1 15 GLN N N 4.654 5.318 -1.502 1.00 . A A . 15 GLN N 1 1
1 246 1 1 15 GLN NE2 N 2.924 8.742 1.773 1.00 . A A . 15 GLN NE2 1 1
1 247 1 1 15 GLN O O 7.217 4.585 0.870 1.00 . A A . 15 GLN O 1 1
1 248 1 1 15 GLN OE1 O 4.965 9.618 1.809 1.00 . A A . 15 GLN OE1 1 1
1 249 1 1 16 LYS C C 9.703 3.374 -0.943 1.00 . A A . 16 LYS C 1 1
1 250 1 1 16 LYS CA C 8.255 2.821 -1.064 1.00 . A A . 16 LYS CA 1 1
1 251 1 1 16 LYS CB C 8.093 1.709 -2.130 1.00 . A A . 16 LYS CB 1 1
1 252 1 1 16 LYS CD C 8.885 -0.516 -3.267 1.00 . A A . 16 LYS CD 1 1
1 253 1 1 16 LYS CE C 8.772 -0.218 -4.779 1.00 . A A . 16 LYS CE 1 1
1 254 1 1 16 LYS CG C 9.227 0.673 -2.340 1.00 . A A . 16 LYS CG 1 1
1 255 1 1 16 LYS H H 6.512 3.809 -1.995 1.00 . A A . 16 LYS H 1 1
1 256 1 1 16 LYS HA H 7.965 2.294 -0.143 1.00 . A A . 16 LYS HA 1 1
1 257 1 1 16 LYS HB2 H 7.214 1.122 -1.817 1.00 . A A . 16 LYS HB2 1 1
1 258 1 1 16 LYS HB3 H 7.846 2.180 -3.090 1.00 . A A . 16 LYS HB3 1 1
1 259 1 1 16 LYS HD2 H 9.694 -1.260 -3.145 1.00 . A A . 16 LYS HD2 1 1
1 260 1 1 16 LYS HD3 H 7.979 -1.038 -2.904 1.00 . A A . 16 LYS HD3 1 1
1 261 1 1 16 LYS HE2 H 9.607 0.425 -5.112 1.00 . A A . 16 LYS HE2 1 1
1 262 1 1 16 LYS HE3 H 8.884 -1.163 -5.341 1.00 . A A . 16 LYS HE3 1 1
1 263 1 1 16 LYS HG2 H 10.137 1.178 -2.714 1.00 . A A . 16 LYS HG2 1 1
1 264 1 1 16 LYS HG3 H 9.511 0.260 -1.355 1.00 . A A . 16 LYS HG3 1 1
1 265 1 1 16 LYS HZ2 H 7.453 0.520 -6.187 1.00 . A A . 16 LYS HZ2 1 1
1 266 1 1 16 LYS HZ3 H 6.713 -0.239 -4.943 1.00 . A A . 16 LYS HZ3 1 1
1 267 1 1 16 LYS N N 7.257 3.907 -1.289 1.00 . A A . 16 LYS N 1 1
1 268 1 1 16 LYS NZ N 7.488 0.394 -5.170 1.00 . A A . 16 LYS NZ 1 1
1 269 1 1 16 LYS O O 10.136 4.280 -1.662 1.00 . A A . 16 LYS O 1 1
1 270 1 1 17 HIS C C 12.754 2.024 -0.488 1.00 . A A . 17 HIS C 1 1
1 271 1 1 17 HIS CA C 11.847 3.029 0.282 1.00 . A A . 17 HIS CA 1 1
1 272 1 1 17 HIS CB C 12.017 3.023 1.826 1.00 . A A . 17 HIS CB 1 1
1 273 1 1 17 HIS CD2 C 10.638 4.259 3.643 1.00 . A A . 17 HIS CD2 1 1
1 274 1 1 17 HIS CE1 C 11.250 6.236 3.268 1.00 . A A . 17 HIS CE1 1 1
1 275 1 1 17 HIS CG C 11.517 4.277 2.548 1.00 . A A . 17 HIS CG 1 1
1 276 1 1 17 HIS H H 9.944 1.962 0.440 1.00 . A A . 17 HIS H 1 1
1 277 1 1 17 HIS HA H 12.121 4.036 -0.075 1.00 . A A . 17 HIS HA 1 1
1 278 1 1 17 HIS HB2 H 11.543 2.116 2.262 1.00 . A A . 17 HIS HB2 1 1
1 279 1 1 17 HIS HB3 H 13.083 2.909 2.054 1.00 . A A . 17 HIS HB3 1 1
1 280 1 1 17 HIS HD2 H 10.214 3.364 4.072 1.00 . A A . 17 HIS HD2 1 1
1 281 1 1 17 HIS HE1 H 11.348 7.307 3.371 1.00 . A A . 17 HIS HE1 1 1
1 282 1 1 17 HIS HE2 H 9.883 5.866 4.921 1.00 . A A . 17 HIS HE2 1 1
1 283 1 1 17 HIS N N 10.428 2.742 -0.014 1.00 . A A . 17 HIS N 1 1
1 284 1 1 17 HIS ND1 N 11.947 5.576 2.284 1.00 . A A . 17 HIS ND1 1 1
1 285 1 1 17 HIS NE2 N 10.440 5.539 4.124 1.00 . A A . 17 HIS NE2 1 1
1 286 1 1 17 HIS O O 13.421 2.423 -1.448 1.00 . A A . 17 HIS O 1 1
1 287 1 1 18 GLY C C 13.315 -1.653 -0.050 1.00 . A A . 18 GLY C 1 1
1 288 1 1 18 GLY CA C 13.546 -0.310 -0.758 1.00 . A A . 18 GLY CA 1 1
1 289 1 1 18 GLY H H 12.164 0.566 0.730 1.00 . A A . 18 GLY H 1 1
1 290 1 1 18 GLY HA2 H 13.227 -0.398 -1.814 1.00 . A A . 18 GLY HA2 1 1
1 291 1 1 18 GLY HA3 H 14.619 -0.033 -0.787 1.00 . A A . 18 GLY HA3 1 1
1 292 1 1 18 GLY N N 12.763 0.743 -0.082 1.00 . A A . 18 GLY N 1 1
1 293 1 1 18 GLY O O 12.240 -2.244 -0.187 1.00 . A A . 18 GLY O 1 1
1 294 1 1 19 PHE C C 13.652 -3.061 2.892 1.00 . A A . 19 PHE C 1 1
1 295 1 1 19 PHE CA C 14.246 -3.376 1.490 1.00 . A A . 19 PHE CA 1 1
1 296 1 1 19 PHE CB C 15.626 -4.097 1.571 1.00 . A A . 19 PHE CB 1 1
1 297 1 1 19 PHE CD1 C 15.314 -6.602 1.186 1.00 . A A . 19 PHE CD1 1 1
1 298 1 1 19 PHE CD2 C 15.661 -5.828 3.449 1.00 . A A . 19 PHE CD2 1 1
1 299 1 1 19 PHE CE1 C 15.208 -7.911 1.652 1.00 . A A . 19 PHE CE1 1 1
1 300 1 1 19 PHE CE2 C 15.550 -7.137 3.912 1.00 . A A . 19 PHE CE2 1 1
1 301 1 1 19 PHE CG C 15.541 -5.550 2.081 1.00 . A A . 19 PHE CG 1 1
1 302 1 1 19 PHE CZ C 15.325 -8.177 3.014 1.00 . A A . 19 PHE CZ 1 1
1 303 1 1 19 PHE H H 15.200 -1.603 0.615 1.00 . A A . 19 PHE H 1 1
1 304 1 1 19 PHE HA H 13.587 -4.051 0.923 1.00 . A A . 19 PHE HA 1 1
1 305 1 1 19 PHE HB2 H 16.098 -4.103 0.566 1.00 . A A . 19 PHE HB2 1 1
1 306 1 1 19 PHE HB3 H 16.331 -3.528 2.215 1.00 . A A . 19 PHE HB3 1 1
1 307 1 1 19 PHE HD1 H 15.212 -6.410 0.127 1.00 . A A . 19 PHE HD1 1 1
1 308 1 1 19 PHE HD2 H 15.828 -5.031 4.159 1.00 . A A . 19 PHE HD2 1 1
1 309 1 1 19 PHE HE1 H 15.031 -8.719 0.958 1.00 . A A . 19 PHE HE1 1 1
1 310 1 1 19 PHE HE2 H 15.637 -7.344 4.969 1.00 . A A . 19 PHE HE2 1 1
1 311 1 1 19 PHE HZ H 15.239 -9.192 3.375 1.00 . A A . 19 PHE HZ 1 1
1 312 1 1 19 PHE N N 14.328 -2.120 0.708 1.00 . A A . 19 PHE N 1 1
1 313 1 1 19 PHE O O 14.316 -2.437 3.729 1.00 . A A . 19 PHE O 1 1
1 314 1 1 20 HIS C C 11.941 -4.539 5.354 1.00 . A A . 20 HIS C 1 1
1 315 1 1 20 HIS CA C 11.711 -3.321 4.420 1.00 . A A . 20 HIS CA 1 1
1 316 1 1 20 HIS CB C 10.217 -3.028 4.162 1.00 . A A . 20 HIS CB 1 1
1 317 1 1 20 HIS CD2 C 9.235 -0.608 4.042 1.00 . A A . 20 HIS CD2 1 1
1 318 1 1 20 HIS CE1 C 9.551 -0.214 2.003 1.00 . A A . 20 HIS CE1 1 1
1 319 1 1 20 HIS CG C 9.882 -1.703 3.454 1.00 . A A . 20 HIS CG 1 1
1 320 1 1 20 HIS H H 11.868 -3.848 2.349 1.00 . A A . 20 HIS H 1 1
1 321 1 1 20 HIS HA H 12.070 -2.402 4.879 1.00 . A A . 20 HIS HA 1 1
1 322 1 1 20 HIS HB2 H 9.796 -3.818 3.548 1.00 . A A . 20 HIS HB2 1 1
1 323 1 1 20 HIS HB3 H 9.687 -3.127 5.125 1.00 . A A . 20 HIS HB3 1 1
1 324 1 1 20 HIS HD2 H 8.876 -0.585 5.054 1.00 . A A . 20 HIS HD2 1 1
1 325 1 1 20 HIS HE1 H 9.505 0.281 1.046 1.00 . A A . 20 HIS HE1 1 1
1 326 1 1 20 HIS HE2 H 8.532 1.285 3.204 1.00 . A A . 20 HIS HE2 1 1
1 327 1 1 20 HIS N N 12.418 -3.533 3.144 1.00 . A A . 20 HIS N 1 1
1 328 1 1 20 HIS ND1 N 10.087 -1.472 2.094 1.00 . A A . 20 HIS ND1 1 1
1 329 1 1 20 HIS NE2 N 9.029 0.392 3.112 1.00 . A A . 20 HIS NE2 1 1
1 330 1 1 20 HIS O O 11.438 -5.641 5.127 1.00 . A A . 20 HIS O 1 1
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