NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
469048 |
1ad7   |
cing | 4-filtered-FRED | STAR | entry | full | 202 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1ad7
# This FRED archive file contains, for PDB entry <1ad7>:
#
# - 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.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_1ad7
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1ad7
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 2256.12
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 $CONANTOXIN_G A . 1 1
stop_
save_
save_CONANTOXIN_G
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "CONANTOXIN G"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code GEXXLQXNQXLIRXKSNX
_Entity.Number_of_monomers 18
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 GLY . 1 1
2 GLU . 1 1
3 CGU $CGU 1 1
4 CGU $CGU 1 1
5 LEU . 1 1
6 GLN . 1 1
7 CGU $CGU 1 1
8 ASN . 1 1
9 GLN . 1 1
10 CGU $CGU 1 1
11 LEU . 1 1
12 ILE . 1 1
13 ARG . 1 1
14 CGU $CGU 1 1
15 LYS . 1 1
16 SER . 1 1
17 ASN . 1 1
18 NH2 $NH2 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
GLY 1 1 1 1
GLU 2 2 1 1
CGU 3 3 1 1
CGU 4 4 1 1
LEU 5 5 1 1
GLN 6 6 1 1
CGU 7 7 1 1
ASN 8 8 1 1
GLN 9 9 1 1
CGU 10 10 1 1
LEU 11 11 1 1
ILE 12 12 1 1
ARG 13 13 1 1
CGU 14 14 1 1
LYS 15 15 1 1
SER 16 16 1 1
ASN 17 17 1 1
NH2 18 18 1 1
stop_
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_CGU
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID CGU
_Chem_comp.Type non-polymer
save_
save_Discover_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . 1 1
2 1 . . . 1 1
3 1 . . . 1 1
4 1 . . . 1 1
5 1 . . . 1 1
6 1 . . . 1 1
7 1 . . . 1 1
8 1 . . . 1 1
9 1 . . . 1 1
10 1 . . . 1 1
11 1 . . . 1 1
12 1 . . . 1 1
13 1 . . . 1 1
14 1 . . . 1 1
15 1 . . . 1 1
16 1 . . . 1 1
17 1 . . . 1 1
18 1 . . . 1 1
19 1 . . . 1 1
20 1 . . . 1 1
21 1 . . . 1 1
22 1 . . . 1 1
23 1 . . . 1 1
24 1 . . . 1 1
25 1 . . . 1 1
26 1 . . . 1 1
27 1 . . . 1 1
28 1 . . . 1 1
29 1 . . . 1 1
30 1 . . . 1 1
31 1 . . . 1 1
32 1 . . . 1 1
33 1 . . . 1 1
34 1 . . . 1 1
35 1 . . . 1 1
36 1 . . . 1 1
37 1 . . . 1 1
38 1 . . . 1 1
39 1 . . . 1 1
40 1 . . . 1 1
41 1 . . . 1 1
42 1 . . . 1 1
43 1 . . . 1 1
44 1 . . . 1 1
45 1 . . . 1 1
46 1 . . . 1 1
47 1 . . . 1 1
48 1 . . . 1 1
49 1 . . . 1 1
50 1 . . . 1 1
51 1 . . . 1 1
52 1 . . . 1 1
53 1 . . . 1 1
54 1 . . . 1 1
55 1 . . . 1 1
56 1 . . . 1 1
57 1 . . . 1 1
58 1 . . . 1 1
59 1 . . . 1 1
60 1 . . . 1 1
61 1 . . . 1 1
62 1 . . . 1 1
63 1 . . . 1 1
64 1 . . . 1 1
65 1 . . . 1 1
66 1 . . . 1 1
67 1 . . . 1 1
68 1 . . . 1 1
69 1 . . . 1 1
70 1 . . . 1 1
71 1 . . . 1 1
72 1 . . . 1 1
73 1 . . . 1 1
74 1 . . . 1 1
75 1 . . . 1 1
76 1 . . . 1 1
77 1 . . . 1 1
78 1 . . . 1 1
79 1 . . . 1 1
80 1 . . . 1 1
81 1 . . . 1 1
82 1 . . . 1 1
83 1 . . . 1 1
84 1 . . . 1 1
85 1 . . . 1 1
86 1 . . . 1 1
87 1 . . . 1 1
88 1 . . . 1 1
89 1 . . . 1 1
90 1 . . . 1 1
91 1 . . . 1 1
92 1 . . . 1 1
93 1 . . . 1 1
94 1 . . . 1 1
95 1 . . . 1 1
96 1 . . . 1 1
97 1 . . . 1 1
98 1 . . . 1 1
99 1 . . . 1 1
100 1 . . . 1 1
101 1 . . . 1 1
102 1 . . . 1 1
103 1 . . . 1 1
104 1 . . . 1 1
105 1 . . . 1 1
106 1 . . . 1 1
107 1 . . . 1 1
108 1 . . . 1 1
109 1 . . . 1 1
110 1 . . . 1 1
111 1 . . . 1 1
112 1 . . . 1 1
113 1 . . . 1 1
114 1 . . . 1 1
115 1 . . . 1 1
116 1 . . . 1 1
117 1 . . . 1 1
118 1 . . . 1 1
119 1 . . . 1 1
120 1 . . . 1 1
121 1 . . . 1 1
122 1 . . . 1 1
123 1 . . . 1 1
124 1 . . . 1 1
125 1 . . . 1 1
126 1 . . . 1 1
127 1 . . . 1 1
128 1 . . . 1 1
129 1 . . . 1 1
130 1 . . . 1 1
131 1 . . . 1 1
132 1 . . . 1 1
133 1 . . . 1 1
134 1 . . . 1 1
135 1 . . . 1 1
136 1 . . . 1 1
137 1 . . . 1 1
138 1 . . . 1 1
139 1 . . . 1 1
140 1 . . . 1 1
141 1 . . . 1 1
142 1 . . . 1 1
143 1 . . . 1 1
144 1 . . . 1 1
145 1 . . . 1 1
146 1 . . . 1 1
147 1 . . . 1 1
148 1 . . . 1 1
149 1 . . . 1 1
150 1 . . . 1 1
151 1 . . . 1 1
152 1 . . . 1 1
153 1 . . . 1 1
154 1 . . . 1 1
155 1 . . . 1 1
156 1 . . . 1 1
157 1 . . . 1 1
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
171 1 . . . 1 1
172 1 . . . 1 1
173 1 . . . 1 1
174 1 . . . 1 1
175 1 . . . 1 1
176 1 . . . 1 1
177 1 . . . 1 1
178 1 . . . 1 1
179 1 . . . 1 1
180 1 . . . 1 1
181 1 . . . 1 1
182 1 . . . 1 1
183 1 . . . 1 1
184 1 . . . 1 1
185 1 . . . 1 1
186 1 . . . 1 1
187 1 . . . 1 1
188 1 . . . 1 1
189 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 2 GLU H 1 2 GLU- HN 1 1
1 1 2 1 1 2 GLU HA 1 2 GLU- HA 1 1
2 1 1 1 1 2 GLU H 1 2 GLU- HN 1 1
2 1 2 1 1 2 GLU HB2 1 2 GLU- HB1 1 1
3 1 1 1 1 2 GLU H 1 2 GLU- HN 1 1
3 1 2 1 1 2 GLU HB3 1 2 GLU- HB2 1 1
4 1 1 1 1 2 GLU HA 1 2 GLU- HA 1 1
4 1 2 1 1 2 GLU HB2 1 2 GLU- HB1 1 1
5 1 1 1 1 2 GLU HA 1 2 GLU- HA 1 1
5 1 2 1 1 2 GLU HB3 1 2 GLU- HB2 1 1
6 1 1 1 1 2 GLU HA 1 2 GLU- HA 1 1
6 1 2 1 1 3 CGU H 1 3 GLA HN 1 1
7 1 1 1 1 3 CGU H 1 3 GLA HN 1 1
7 1 2 1 1 3 CGU HA 1 3 GLA HA 1 1
8 1 1 1 1 3 CGU H 1 3 GLA HN 1 1
8 1 2 1 1 3 CGU HB2 1 3 GLA HB1 1 1
9 1 1 1 1 3 CGU H 1 3 GLA HN 1 1
9 1 2 1 1 3 CGU HB3 1 3 GLA HB2 1 1
10 1 1 1 1 3 CGU H 1 3 GLA HN 1 1
10 1 2 1 1 3 CGU HG 1 3 GLA HG 1 1
11 1 1 1 1 3 CGU H 1 3 GLA HN 1 1
11 1 2 1 1 4 CGU H 1 4 GLA HN 1 1
12 1 1 1 1 3 CGU HA 1 3 GLA HA 1 1
12 1 2 1 1 3 CGU HB2 1 3 GLA HB1 1 1
13 1 1 1 1 3 CGU HA 1 3 GLA HA 1 1
13 1 2 1 1 3 CGU HB3 1 3 GLA HB2 1 1
14 1 1 1 1 3 CGU HA 1 3 GLA HA 1 1
14 1 2 1 1 3 CGU HG 1 3 GLA HG 1 1
15 1 1 1 1 3 CGU HB2 1 3 GLA HB1 1 1
15 1 2 1 1 3 CGU HB3 1 3 GLA HB2 1 1
16 1 1 1 1 3 CGU HB2 1 3 GLA HB1 1 1
16 1 2 1 1 3 CGU HG 1 3 GLA HG 1 1
17 1 1 1 1 3 CGU HB3 1 3 GLA HB2 1 1
17 1 2 1 1 3 CGU HG 1 3 GLA HG 1 1
18 1 1 1 1 3 CGU HB3 1 3 GLA HB2 1 1
18 1 2 1 1 4 CGU H 1 4 GLA HN 1 1
19 1 1 1 1 4 CGU H 1 4 GLA HN 1 1
19 1 2 1 1 4 CGU HA 1 4 GLA HA 1 1
20 1 1 1 1 4 CGU H 1 4 GLA HN 1 1
20 1 2 1 1 4 CGU HB2 1 4 GLA HB1 1 1
21 1 1 1 1 4 CGU H 1 4 GLA HN 1 1
21 1 2 1 1 4 CGU HB3 1 4 GLA HB2 1 1
22 1 1 1 1 4 CGU H 1 4 GLA HN 1 1
22 1 2 1 1 4 CGU HG 1 4 GLA HG 1 1
23 1 1 1 1 4 CGU H 1 4 GLA HN 1 1
23 1 2 1 1 5 LEU H 1 5 LEU HN 1 1
24 1 1 1 1 4 CGU HA 1 4 GLA HA 1 1
24 1 2 1 1 4 CGU HB2 1 4 GLA HB1 1 1
25 1 1 1 1 4 CGU HA 1 4 GLA HA 1 1
25 1 2 1 1 4 CGU HB3 1 4 GLA HB2 1 1
26 1 1 1 1 4 CGU HA 1 4 GLA HA 1 1
26 1 2 1 1 4 CGU HG 1 4 GLA HG 1 1
27 1 1 1 1 4 CGU HA 1 4 GLA HA 1 1
27 1 2 1 1 5 LEU H 1 5 LEU HN 1 1
28 1 1 1 1 4 CGU HA 1 4 GLA HA 1 1
28 1 2 1 1 7 CGU H 1 7 GLA HN 1 1
29 1 1 1 1 4 CGU HB2 1 4 GLA HB1 1 1
29 1 2 1 1 4 CGU HB3 1 4 GLA HB2 1 1
30 1 1 1 1 4 CGU HB2 1 4 GLA HB1 1 1
30 1 2 1 1 4 CGU HG 1 4 GLA HG 1 1
31 1 1 1 1 4 CGU HB2 1 4 GLA HB1 1 1
31 1 2 1 1 5 LEU H 1 5 LEU HN 1 1
32 1 1 1 1 4 CGU HB3 1 4 GLA HB2 1 1
32 1 2 1 1 4 CGU HG 1 4 GLA HG 1 1
33 1 1 1 1 4 CGU HB3 1 4 GLA HB2 1 1
33 1 2 1 1 5 LEU H 1 5 LEU HN 1 1
34 1 1 1 1 4 CGU HG 1 4 GLA HG 1 1
34 1 2 1 1 7 CGU HG 1 7 GLA HG 1 1
35 1 1 1 1 4 CGU HG 1 4 GLA HG 1 1
35 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
36 1 1 1 1 5 LEU CD1 1 5 LEU CD1 1 1
36 1 2 1 1 5 LEU HA 1 5 LEU HA 1 1
37 1 1 1 1 5 LEU CD2 1 5 LEU CD2 1 1
37 1 2 1 1 5 LEU QB 1 5 LEU HB1 1 1
38 1 1 1 1 5 LEU H 1 5 LEU HN 1 1
38 1 2 1 1 5 LEU HA 1 5 LEU HA 1 1
39 1 1 1 1 5 LEU H 1 5 LEU HN 1 1
39 1 2 1 1 5 LEU QB 1 5 LEU HB1 1 1
40 1 1 1 1 5 LEU H 1 5 LEU HN 1 1
40 1 2 1 1 6 GLN H 1 6 GLN HN 1 1
41 1 1 1 1 5 LEU HA 1 5 LEU HA 1 1
41 1 2 1 1 5 LEU QB 1 5 LEU HB1 1 1
42 1 1 1 1 5 LEU HA 1 5 LEU HA 1 1
42 1 2 1 1 5 LEU HG 1 5 LEU HG 1 1
43 1 1 1 1 5 LEU HA 1 5 LEU HA 1 1
43 1 2 1 1 6 GLN H 1 6 GLN HN 1 1
44 1 1 1 1 5 LEU QB 1 5 LEU HB1 1 1
44 1 2 1 1 6 GLN H 1 6 GLN HN 1 1
45 1 1 1 1 5 LEU QB 1 5 LEU HB1 1 1
45 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
46 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
46 1 2 1 1 6 GLN HA 1 6 GLN HA 1 1
47 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
47 1 2 1 1 6 GLN HB2 1 6 GLN HB1 1 1
48 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
48 1 2 1 1 6 GLN HB3 1 6 GLN HB2 1 1
49 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
49 1 2 1 1 6 GLN HG2 1 6 GLN HG2 1 1
50 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
50 1 2 1 1 6 GLN HG3 1 6 GLN HG1 1 1
51 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
51 1 2 1 1 7 CGU H 1 7 GLA HN 1 1
52 1 1 1 1 6 GLN HA 1 6 GLN HA 1 1
52 1 2 1 1 6 GLN HB2 1 6 GLN HB1 1 1
53 1 1 1 1 6 GLN HA 1 6 GLN HA 1 1
53 1 2 1 1 6 GLN HB3 1 6 GLN HB2 1 1
54 1 1 1 1 6 GLN HA 1 6 GLN HA 1 1
54 1 2 1 1 6 GLN HG2 1 6 GLN HG2 1 1
55 1 1 1 1 6 GLN HA 1 6 GLN HA 1 1
55 1 2 1 1 6 GLN HG3 1 6 GLN HG1 1 1
56 1 1 1 1 6 GLN HA 1 6 GLN HA 1 1
56 1 2 1 1 7 CGU H 1 7 GLA HN 1 1
57 1 1 1 1 6 GLN HB2 1 6 GLN HB1 1 1
57 1 2 1 1 6 GLN HG2 1 6 GLN HG2 1 1
58 1 1 1 1 6 GLN HB2 1 6 GLN HB1 1 1
58 1 2 1 1 7 CGU H 1 7 GLA HN 1 1
59 1 1 1 1 6 GLN HB3 1 6 GLN HB2 1 1
59 1 2 1 1 6 GLN HG2 1 6 GLN HG2 1 1
60 1 1 1 1 6 GLN HB3 1 6 GLN HB2 1 1
60 1 2 1 1 7 CGU H 1 7 GLA HN 1 1
61 1 1 1 1 6 GLN HG2 1 6 GLN HG2 1 1
61 1 2 1 1 6 GLN NE2 1 6 GLN NE2 1 1
62 1 1 1 1 6 GLN HG3 1 6 GLN HG1 1 1
62 1 2 1 1 6 GLN NE2 1 6 GLN NE2 1 1
63 1 1 1 1 7 CGU H 1 7 GLA HN 1 1
63 1 2 1 1 7 CGU HA 1 7 GLA HA 1 1
64 1 1 1 1 7 CGU H 1 7 GLA HN 1 1
64 1 2 1 1 7 CGU HB2 1 7 GLA HB1 1 1
65 1 1 1 1 7 CGU H 1 7 GLA HN 1 1
65 1 2 1 1 7 CGU HB3 1 7 GLA HB2 1 1
66 1 1 1 1 7 CGU H 1 7 GLA HN 1 1
66 1 2 1 1 7 CGU HG 1 7 GLA HG 1 1
67 1 1 1 1 7 CGU H 1 7 GLA HN 1 1
67 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
68 1 1 1 1 7 CGU HA 1 7 GLA HA 1 1
68 1 2 1 1 7 CGU HB2 1 7 GLA HB1 1 1
69 1 1 1 1 7 CGU HA 1 7 GLA HA 1 1
69 1 2 1 1 7 CGU HB3 1 7 GLA HB2 1 1
70 1 1 1 1 7 CGU HA 1 7 GLA HA 1 1
70 1 2 1 1 7 CGU HG 1 7 GLA HG 1 1
71 1 1 1 1 7 CGU HA 1 7 GLA HA 1 1
71 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
72 1 1 1 1 7 CGU HB2 1 7 GLA HB1 1 1
72 1 2 1 1 7 CGU HB3 1 7 GLA HB2 1 1
73 1 1 1 1 7 CGU HB2 1 7 GLA HB1 1 1
73 1 2 1 1 7 CGU HG 1 7 GLA HG 1 1
74 1 1 1 1 7 CGU HB2 1 7 GLA HB1 1 1
74 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
75 1 1 1 1 7 CGU HB3 1 7 GLA HB2 1 1
75 1 2 1 1 7 CGU HG 1 7 GLA HG 1 1
76 1 1 1 1 7 CGU HB3 1 7 GLA HB2 1 1
76 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
77 1 1 1 1 8 ASN H 1 8 ASN HN 1 1
77 1 2 1 1 8 ASN HB2 1 8 ASN HB2 1 1
78 1 1 1 1 8 ASN H 1 8 ASN HN 1 1
78 1 2 1 1 8 ASN HB3 1 8 ASN HB1 1 1
79 1 1 1 1 8 ASN HA 1 8 ASN HA 1 1
79 1 2 1 1 8 ASN HB2 1 8 ASN HB2 1 1
80 1 1 1 1 8 ASN HA 1 8 ASN HA 1 1
80 1 2 1 1 8 ASN HB3 1 8 ASN HB1 1 1
81 1 1 1 1 8 ASN HB2 1 8 ASN HB2 1 1
81 1 2 1 1 8 ASN HD21 1 8 ASN HD21 1 1
82 1 1 1 1 8 ASN HB2 1 8 ASN HB2 1 1
82 1 2 1 1 9 GLN H 1 9 GLN HN 1 1
83 1 1 1 1 8 ASN HB3 1 8 ASN HB1 1 1
83 1 2 1 1 8 ASN HD21 1 8 ASN HD21 1 1
84 1 1 1 1 8 ASN HB3 1 8 ASN HB1 1 1
84 1 2 1 1 8 ASN HD22 1 8 ASN HD22 1 1
85 1 1 1 1 8 ASN HB3 1 8 ASN HB1 1 1
85 1 2 1 1 9 GLN H 1 9 GLN HN 1 1
86 1 1 1 1 9 GLN H 1 9 GLN HN 1 1
86 1 2 1 1 9 GLN HA 1 9 GLN HA 1 1
87 1 1 1 1 9 GLN H 1 9 GLN HN 1 1
87 1 2 1 1 9 GLN HB2 1 9 GLN HB1 1 1
88 1 1 1 1 9 GLN H 1 9 GLN HN 1 1
88 1 2 1 1 9 GLN HB3 1 9 GLN HB2 1 1
89 1 1 1 1 9 GLN H 1 9 GLN HN 1 1
89 1 2 1 1 9 GLN HG2 1 9 GLN HG1 1 1
90 1 1 1 1 9 GLN H 1 9 GLN HN 1 1
90 1 2 1 1 9 GLN HG3 1 9 GLN HG2 1 1
91 1 1 1 1 9 GLN HA 1 9 GLN HA 1 1
91 1 2 1 1 9 GLN HB2 1 9 GLN HB1 1 1
92 1 1 1 1 9 GLN HA 1 9 GLN HA 1 1
92 1 2 1 1 9 GLN HB3 1 9 GLN HB2 1 1
93 1 1 1 1 9 GLN HA 1 9 GLN HA 1 1
93 1 2 1 1 9 GLN HG2 1 9 GLN HG1 1 1
94 1 1 1 1 9 GLN HA 1 9 GLN HA 1 1
94 1 2 1 1 9 GLN HG3 1 9 GLN HG2 1 1
95 1 1 1 1 9 GLN HA 1 9 GLN HA 1 1
95 1 2 1 1 10 CGU H 1 10 GLA HN 1 1
96 1 1 1 1 9 GLN HA 1 9 GLN HA 1 1
96 1 2 1 1 12 ILE CD1 1 12 ILE CD1 1 1
97 1 1 1 1 9 GLN HA 1 9 GLN HA 1 1
97 1 2 1 1 12 ILE HB 1 12 ILE HB 1 1
98 1 1 1 1 9 GLN HA 1 9 GLN HA 1 1
98 1 2 1 1 12 ILE QG 1 12 ILE HG11 1 1
99 1 1 1 1 9 GLN HB2 1 9 GLN HB1 1 1
99 1 2 1 1 9 GLN HG3 1 9 GLN HG2 1 1
100 1 1 1 1 9 GLN HB3 1 9 GLN HB2 1 1
100 1 2 1 1 9 GLN HG3 1 9 GLN HG2 1 1
101 1 1 1 1 10 CGU H 1 10 GLA HN 1 1
101 1 2 1 1 10 CGU HA 1 10 GLA HA 1 1
102 1 1 1 1 10 CGU H 1 10 GLA HN 1 1
102 1 2 1 1 10 CGU HB2 1 10 GLA HB1 1 1
103 1 1 1 1 10 CGU H 1 10 GLA HN 1 1
103 1 2 1 1 10 CGU HB3 1 10 GLA HB2 1 1
104 1 1 1 1 10 CGU H 1 10 GLA HN 1 1
104 1 2 1 1 10 CGU HG 1 10 GLA HG 1 1
105 1 1 1 1 10 CGU H 1 10 GLA HN 1 1
105 1 2 1 1 11 LEU H 1 11 LEU HN 1 1
106 1 1 1 1 10 CGU HA 1 10 GLA HA 1 1
106 1 2 1 1 10 CGU HB2 1 10 GLA HB1 1 1
107 1 1 1 1 10 CGU HA 1 10 GLA HA 1 1
107 1 2 1 1 10 CGU HB3 1 10 GLA HB2 1 1
108 1 1 1 1 10 CGU HA 1 10 GLA HA 1 1
108 1 2 1 1 10 CGU HG 1 10 GLA HG 1 1
109 1 1 1 1 10 CGU HA 1 10 GLA HA 1 1
109 1 2 1 1 13 ARG QB 1 13 ARG+ HB1 1 1
110 1 1 1 1 10 CGU HA 1 10 GLA HA 1 1
110 1 2 1 1 13 ARG QD 1 13 ARG+ HD1 1 1
111 1 1 1 1 10 CGU HA 1 10 GLA HA 1 1
111 1 2 1 1 13 ARG HG2 1 13 ARG+ HG1 1 1
112 1 1 1 1 10 CGU HB2 1 10 GLA HB1 1 1
112 1 2 1 1 10 CGU HG 1 10 GLA HG 1 1
113 1 1 1 1 10 CGU HB2 1 10 GLA HB1 1 1
113 1 2 1 1 11 LEU H 1 11 LEU HN 1 1
114 1 1 1 1 10 CGU HB3 1 10 GLA HB2 1 1
114 1 2 1 1 10 CGU HG 1 10 GLA HG 1 1
115 1 1 1 1 10 CGU HB3 1 10 GLA HB2 1 1
115 1 2 1 1 11 LEU H 1 11 LEU HN 1 1
116 1 1 1 1 11 LEU CD1 1 11 LEU CD1 1 1
116 1 2 1 1 11 LEU H 1 11 LEU HN 1 1
117 1 1 1 1 11 LEU CD1 1 11 LEU CD1 1 1
117 1 2 1 1 11 LEU HA 1 11 LEU HA 1 1
118 1 1 1 1 11 LEU CD1 1 11 LEU CD1 1 1
118 1 2 1 1 11 LEU HB2 1 11 LEU HB1 1 1
119 1 1 1 1 11 LEU CD1 1 11 LEU CD1 1 1
119 1 2 1 1 11 LEU HB3 1 11 LEU HB2 1 1
120 1 1 1 1 11 LEU CD2 1 11 LEU CD2 1 1
120 1 2 1 1 11 LEU HA 1 11 LEU HA 1 1
121 1 1 1 1 11 LEU CD2 1 11 LEU CD2 1 1
121 1 2 1 1 11 LEU HB2 1 11 LEU HB1 1 1
122 1 1 1 1 11 LEU CD2 1 11 LEU CD2 1 1
122 1 2 1 1 11 LEU HB3 1 11 LEU HB2 1 1
123 1 1 1 1 11 LEU H 1 11 LEU HN 1 1
123 1 2 1 1 11 LEU HA 1 11 LEU HA 1 1
124 1 1 1 1 11 LEU H 1 11 LEU HN 1 1
124 1 2 1 1 11 LEU HB2 1 11 LEU HB1 1 1
125 1 1 1 1 11 LEU H 1 11 LEU HN 1 1
125 1 2 1 1 11 LEU HB3 1 11 LEU HB2 1 1
126 1 1 1 1 11 LEU H 1 11 LEU HN 1 1
126 1 2 1 1 12 ILE H 1 12 ILE HN 1 1
127 1 1 1 1 11 LEU HA 1 11 LEU HA 1 1
127 1 2 1 1 11 LEU HB2 1 11 LEU HB1 1 1
128 1 1 1 1 11 LEU HA 1 11 LEU HA 1 1
128 1 2 1 1 11 LEU HB3 1 11 LEU HB2 1 1
129 1 1 1 1 11 LEU HA 1 11 LEU HA 1 1
129 1 2 1 1 12 ILE H 1 12 ILE HN 1 1
130 1 1 1 1 11 LEU HB2 1 11 LEU HB1 1 1
130 1 2 1 1 12 ILE H 1 12 ILE HN 1 1
131 1 1 1 1 12 ILE CD1 1 12 ILE CD1 1 1
131 1 2 1 1 12 ILE CG2 1 12 ILE CG2 1 1
132 1 1 1 1 12 ILE CD1 1 12 ILE CD1 1 1
132 1 2 1 1 12 ILE H 1 12 ILE HN 1 1
133 1 1 1 1 12 ILE CD1 1 12 ILE CD1 1 1
133 1 2 1 1 12 ILE HB 1 12 ILE HB 1 1
134 1 1 1 1 12 ILE CG2 1 12 ILE CG2 1 1
134 1 2 1 1 12 ILE H 1 12 ILE HN 1 1
135 1 1 1 1 12 ILE CG2 1 12 ILE CG2 1 1
135 1 2 1 1 12 ILE HA 1 12 ILE HA 1 1
136 1 1 1 1 12 ILE CG2 1 12 ILE CG2 1 1
136 1 2 1 1 13 ARG H 1 13 ARG+ HN 1 1
137 1 1 1 1 12 ILE H 1 12 ILE HN 1 1
137 1 2 1 1 12 ILE HA 1 12 ILE HA 1 1
138 1 1 1 1 12 ILE H 1 12 ILE HN 1 1
138 1 2 1 1 12 ILE HB 1 12 ILE HB 1 1
139 1 1 1 1 12 ILE H 1 12 ILE HN 1 1
139 1 2 1 1 12 ILE QG 1 12 ILE HG11 1 1
140 1 1 1 1 12 ILE H 1 12 ILE HN 1 1
140 1 2 1 1 13 ARG H 1 13 ARG+ HN 1 1
141 1 1 1 1 12 ILE HA 1 12 ILE HA 1 1
141 1 2 1 1 12 ILE HB 1 12 ILE HB 1 1
142 1 1 1 1 12 ILE HA 1 12 ILE HA 1 1
142 1 2 1 1 12 ILE QG 1 12 ILE HG11 1 1
143 1 1 1 1 12 ILE HA 1 12 ILE HA 1 1
143 1 2 1 1 13 ARG H 1 13 ARG+ HN 1 1
144 1 1 1 1 12 ILE HB 1 12 ILE HB 1 1
144 1 2 1 1 12 ILE QG 1 12 ILE HG11 1 1
145 1 1 1 1 12 ILE QG 1 12 ILE HG11 1 1
145 1 2 1 1 13 ARG H 1 13 ARG+ HN 1 1
146 1 1 1 1 13 ARG H 1 13 ARG+ HN 1 1
146 1 2 1 1 13 ARG HA 1 13 ARG+ HA 1 1
147 1 1 1 1 13 ARG H 1 13 ARG+ HN 1 1
147 1 2 1 1 13 ARG QB 1 13 ARG+ HB1 1 1
148 1 1 1 1 13 ARG H 1 13 ARG+ HN 1 1
148 1 2 1 1 13 ARG HG2 1 13 ARG+ HG1 1 1
149 1 1 1 1 13 ARG H 1 13 ARG+ HN 1 1
149 1 2 1 1 13 ARG HG3 1 13 ARG+ HG2 1 1
150 1 1 1 1 13 ARG H 1 13 ARG+ HN 1 1
150 1 2 1 1 14 CGU H 1 14 GLA HN 1 1
151 1 1 1 1 13 ARG HA 1 13 ARG+ HA 1 1
151 1 2 1 1 13 ARG QB 1 13 ARG+ HB1 1 1
152 1 1 1 1 13 ARG HA 1 13 ARG+ HA 1 1
152 1 2 1 1 13 ARG HG2 1 13 ARG+ HG1 1 1
153 1 1 1 1 13 ARG HA 1 13 ARG+ HA 1 1
153 1 2 1 1 13 ARG HG3 1 13 ARG+ HG2 1 1
154 1 1 1 1 13 ARG HA 1 13 ARG+ HA 1 1
154 1 2 1 1 14 CGU H 1 14 GLA HN 1 1
155 1 1 1 1 13 ARG QB 1 13 ARG+ HB1 1 1
155 1 2 1 1 13 ARG QD 1 13 ARG+ HD1 1 1
156 1 1 1 1 13 ARG QB 1 13 ARG+ HB1 1 1
156 1 2 1 1 13 ARG HG2 1 13 ARG+ HG1 1 1
157 1 1 1 1 13 ARG QB 1 13 ARG+ HB1 1 1
157 1 2 1 1 13 ARG HG3 1 13 ARG+ HG2 1 1
158 1 1 1 1 13 ARG QB 1 13 ARG+ HB1 1 1
158 1 2 1 1 14 CGU H 1 14 GLA HN 1 1
159 1 1 1 1 13 ARG QD 1 13 ARG+ HD1 1 1
159 1 2 1 1 13 ARG HG2 1 13 ARG+ HG1 1 1
160 1 1 1 1 13 ARG QD 1 13 ARG+ HD1 1 1
160 1 2 1 1 13 ARG HG3 1 13 ARG+ HG2 1 1
161 1 1 1 1 13 ARG QD 1 13 ARG+ HD1 1 1
161 1 2 1 1 16 SER H 1 16 SER HN 1 1
162 1 1 1 1 14 CGU H 1 14 GLA HN 1 1
162 1 2 1 1 14 CGU HA 1 14 GLA HA 1 1
163 1 1 1 1 14 CGU H 1 14 GLA HN 1 1
163 1 2 1 1 14 CGU HB2 1 14 GLA HB1 1 1
164 1 1 1 1 14 CGU H 1 14 GLA HN 1 1
164 1 2 1 1 14 CGU HB3 1 14 GLA HB2 1 1
165 1 1 1 1 14 CGU H 1 14 GLA HN 1 1
165 1 2 1 1 14 CGU HG 1 14 GLA HG 1 1
166 1 1 1 1 14 CGU H 1 14 GLA HN 1 1
166 1 2 1 1 15 LYS H 1 15 LYS+ HN 1 1
167 1 1 1 1 14 CGU HA 1 14 GLA HA 1 1
167 1 2 1 1 14 CGU HB2 1 14 GLA HB1 1 1
168 1 1 1 1 14 CGU HA 1 14 GLA HA 1 1
168 1 2 1 1 14 CGU HB3 1 14 GLA HB2 1 1
169 1 1 1 1 14 CGU HA 1 14 GLA HA 1 1
169 1 2 1 1 14 CGU HG 1 14 GLA HG 1 1
170 1 1 1 1 14 CGU HA 1 14 GLA HA 1 1
170 1 2 1 1 15 LYS H 1 15 LYS+ HN 1 1
171 1 1 1 1 14 CGU HB2 1 14 GLA HB1 1 1
171 1 2 1 1 14 CGU HB3 1 14 GLA HB2 1 1
172 1 1 1 1 14 CGU HB2 1 14 GLA HB1 1 1
172 1 2 1 1 14 CGU HG 1 14 GLA HG 1 1
173 1 1 1 1 14 CGU HB3 1 14 GLA HB2 1 1
173 1 2 1 1 14 CGU HG 1 14 GLA HG 1 1
174 1 1 1 1 15 LYS H 1 15 LYS+ HN 1 1
174 1 2 1 1 15 LYS HA 1 15 LYS+ HA 1 1
175 1 1 1 1 15 LYS H 1 15 LYS+ HN 1 1
175 1 2 1 1 15 LYS QB 1 15 LYS+ HB1 1 1
176 1 1 1 1 15 LYS H 1 15 LYS+ HN 1 1
176 1 2 1 1 15 LYS QD 1 15 LYS+ HD1 1 1
177 1 1 1 1 15 LYS H 1 15 LYS+ HN 1 1
177 1 2 1 1 16 SER H 1 16 SER HN 1 1
178 1 1 1 1 15 LYS HA 1 15 LYS+ HA 1 1
178 1 2 1 1 15 LYS QB 1 15 LYS+ HB1 1 1
179 1 1 1 1 15 LYS HA 1 15 LYS+ HA 1 1
179 1 2 1 1 15 LYS QD 1 15 LYS+ HD1 1 1
180 1 1 1 1 15 LYS HA 1 15 LYS+ HA 1 1
180 1 2 1 1 15 LYS HG2 1 15 LYS+ HG1 1 1
181 1 1 1 1 15 LYS HA 1 15 LYS+ HA 1 1
181 1 2 1 1 16 SER H 1 16 SER HN 1 1
182 1 1 1 1 15 LYS QB 1 15 LYS+ HB1 1 1
182 1 2 1 1 15 LYS QD 1 15 LYS+ HD1 1 1
183 1 1 1 1 15 LYS QB 1 15 LYS+ HB1 1 1
183 1 2 1 1 16 SER H 1 16 SER HN 1 1
184 1 1 1 1 15 LYS QD 1 15 LYS+ HD2 1 1
184 1 2 1 1 15 LYS HG2 1 15 LYS+ HG1 1 1
185 1 1 1 1 16 SER H 1 16 SER HN 1 1
185 1 2 1 1 16 SER HA 1 16 SER HA 1 1
186 1 1 1 1 16 SER H 1 16 SER HN 1 1
186 1 2 1 1 16 SER HB2 1 16 SER HB1 1 1
187 1 1 1 1 16 SER H 1 16 SER HN 1 1
187 1 2 1 1 16 SER HB3 1 16 SER HB2 1 1
188 1 1 1 1 16 SER HA 1 16 SER HA 1 1
188 1 2 1 1 16 SER HB2 1 16 SER HB1 1 1
189 1 1 1 1 16 SER HA 1 16 SER HA 1 1
189 1 2 1 1 16 SER HB3 1 16 SER HB2 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 . . . . . 2.7 2.2 3.2 1 1
2 1 . . . . . 2.8 2.2 3.9 1 1
3 1 . . . . . 2.9 2.3 4.0 1 1
4 1 . . . . . 2.6 2.1 3.6 1 1
5 1 . . . . . 2.6 2.1 3.6 1 1
6 1 . . . . . 3.1 2.5 3.7 1 1
7 1 . . . . . 2.8 2.2 3.4 1 1
8 1 . . . . . 2.6 2.1 3.6 1 1
9 1 . . . . . 2.7 2.2 3.7 1 1
10 1 . . . . . 3.1 2.5 3.7 1 1
11 1 . . . . . 2.5 2.0 3.0 1 1
12 1 . . . . . 2.4 1.9 3.4 1 1
13 1 . . . . . 2.3 1.8 3.3 1 1
14 1 . . . . . 2.6 2.1 3.1 1 1
15 1 . . . . . 2.3 1.8 3.8 1 1
16 1 . . . . . 2.5 2.0 3.5 1 1
17 1 . . . . . 2.4 1.9 3.4 1 1
18 1 . . . . . 2.9 2.3 4.0 1 1
19 1 . . . . . 2.5 2.0 3.0 1 1
20 1 . . . . . 2.4 1.9 3.4 1 1
21 1 . . . . . 2.4 1.9 3.4 1 1
22 1 . . . . . 2.8 2.2 3.4 1 1
23 1 . . . . . 2.9 2.3 4.0 1 1
24 1 . . . . . 3.0 2.4 4.1 1 1
25 1 . . . . . 2.8 2.2 3.9 1 1
26 1 . . . . . 2.4 1.9 2.9 1 1
27 1 . . . . . 2.9 2.3 3.5 1 1
28 1 . . . . . 2.9 2.3 4.0 1 1
29 1 . . . . . 2.5 2.0 4.0 1 1
30 1 . . . . . 2.5 2.0 3.5 1 1
31 1 . . . . . 2.6 2.1 3.6 1 1
32 1 . . . . . 2.5 2.0 3.5 1 1
33 1 . . . . . 2.9 2.3 4.0 1 1
34 1 . . . . . 3.1 2.5 3.7 1 1
35 1 . . . . . 4.0 3.2 5.2 1 1
36 1 . . . . . 2.5 2.0 5.0 1 1
37 1 . . . . . 2.8 2.2 5.4 1 1
38 1 . . . . . 2.8 2.2 3.4 1 1
39 1 . . . . . 2.8 2.2 3.7 1 1
40 1 . . . . . 2.4 1.9 2.9 1 1
41 1 . . . . . 2.5 2.1 3.5 1 1
42 1 . . . . . 2.6 2.1 3.1 1 1
43 1 . . . . . 2.8 2.2 3.4 1 1
44 1 . . . . . 3.1 2.5 4.0 1 1
45 1 . . . . . 3.1 2.5 4.1 1 1
46 1 . . . . . 2.5 2.0 3.0 1 1
47 1 . . . . . 2.5 2.0 3.5 1 1
48 1 . . . . . 2.5 2.0 3.5 1 1
49 1 . . . . . 3.1 2.5 4.2 1 1
50 1 . . . . . 3.4 2.7 4.6 1 1
51 1 . . . . . 2.5 2.0 3.0 1 1
52 1 . . . . . 3.1 2.5 4.2 1 1
53 1 . . . . . 2.8 2.2 3.9 1 1
54 1 . . . . . 3.2 2.6 4.3 1 1
55 1 . . . . . 3.6 2.9 4.8 1 1
56 1 . . . . . 3.2 2.6 3.8 1 1
57 1 . . . . . 2.8 2.2 4.4 1 1
58 1 . . . . . 2.7 2.2 3.7 1 1
59 1 . . . . . 2.7 2.2 4.2 1 1
60 1 . . . . . 2.7 2.2 3.7 1 1
61 1 . . . . . 3.2 2.6 4.1 1 1
62 1 . . . . . 2.8 2.2 3.9 1 1
63 1 . . . . . 3.1 2.5 3.7 1 1
64 1 . . . . . 2.5 2.0 3.5 1 1
65 1 . . . . . 2.5 2.0 3.5 1 1
66 1 . . . . . 2.5 2.0 3.0 1 1
67 1 . . . . . 3.3 2.6 4.0 1 1
68 1 . . . . . 2.5 2.0 3.5 1 1
69 1 . . . . . 2.5 2.0 3.5 1 1
70 1 . . . . . 2.7 2.2 3.2 1 1
71 1 . . . . . 3.3 2.6 4.0 1 1
72 1 . . . . . 3.0 2.4 4.6 1 1
73 1 . . . . . 2.6 2.1 3.6 1 1
74 1 . . . . . 2.7 2.2 3.7 1 1
75 1 . . . . . 2.6 2.1 3.6 1 1
76 1 . . . . . 2.7 2.2 3.7 1 1
77 1 . . . . . 2.5 2.0 3.5 1 1
78 1 . . . . . 2.5 2.0 3.5 1 1
79 1 . . . . . 3.2 2.6 4.4 1 1
80 1 . . . . . 3.2 2.6 4.4 1 1
81 1 . . . . . 4.0 3.2 6.2 1 1
82 1 . . . . . 3.1 2.5 4.2 1 1
83 1 . . . . . 3.3 2.6 5.0 1 1
84 1 . . . . . 4.2 3.3 6.5 1 1
85 1 . . . . . 2.8 2.2 3.9 1 1
86 1 . . . . . 2.5 2.0 3.0 1 1
87 1 . . . . . 2.7 2.2 3.7 1 1
88 1 . . . . . 3.0 2.4 4.1 1 1
89 1 . . . . . 3.1 2.5 4.2 1 1
90 1 . . . . . 3.1 2.5 4.2 1 1
91 1 . . . . . 3.1 2.5 4.2 1 1
92 1 . . . . . 2.9 2.3 4.0 1 1
93 1 . . . . . 3.0 2.4 4.1 1 1
94 1 . . . . . 3.0 2.4 4.1 1 1
95 1 . . . . . 3.2 2.6 3.8 1 1
96 1 . . . . . 2.8 2.2 5.4 1 1
97 1 . . . . . 2.4 1.9 2.9 1 1
98 1 . . . . . 2.9 2.3 4.0 1 1
99 1 . . . . . 2.7 2.2 4.2 1 1
100 1 . . . . . 2.8 2.2 4.4 1 1
101 1 . . . . . 4.8 3.8 6.2 1 1
102 1 . . . . . 2.6 2.1 3.6 1 1
103 1 . . . . . 2.6 2.1 3.6 1 1
104 1 . . . . . 4.1 3.3 5.3 1 1
105 1 . . . . . 2.5 2.0 3.0 1 1
106 1 . . . . . 2.4 1.9 3.4 1 1
107 1 . . . . . 2.4 1.9 3.4 1 1
108 1 . . . . . 2.7 2.2 3.2 1 1
109 1 . . . . . 2.5 2.0 3.5 1 1
110 1 . . . . . 3.5 2.8 4.7 1 1
111 1 . . . . . 4.0 3.2 5.7 1 1
112 1 . . . . . 2.5 2.0 3.5 1 1
113 1 . . . . . 2.9 2.3 4.0 1 1
114 1 . . . . . 2.5 2.0 3.5 1 1
115 1 . . . . . 2.9 2.3 4.0 1 1
116 1 . . . . . 3.3 2.6 6.0 1 1
117 1 . . . . . 2.4 1.9 3.4 1 1
118 1 . . . . . 2.7 2.2 5.2 1 1
119 1 . . . . . 3.1 2.5 6.2 1 1
120 1 . . . . . 3.0 2.4 5.6 1 1
121 1 . . . . . 2.9 2.3 5.5 1 1
122 1 . . . . . 3.1 2.5 6.2 1 1
123 1 . . . . . 2.6 2.1 3.1 1 1
124 1 . . . . . 2.5 2.0 3.5 1 1
125 1 . . . . . 2.6 2.1 3.6 1 1
126 1 . . . . . 2.8 2.2 3.4 1 1
127 1 . . . . . 2.4 1.9 3.4 1 1
128 1 . . . . . 2.4 1.9 3.4 1 1
129 1 . . . . . 2.5 2.0 3.0 1 1
130 1 . . . . . 3.5 2.8 4.7 1 1
131 1 . . . . . 2.9 2.3 5.5 1 1
132 1 . . . . . 3.2 2.6 5.8 1 1
133 1 . . . . . 2.7 2.2 5.2 1 1
134 1 . . . . . 2.9 2.3 5.5 1 1
135 1 . . . . . 2.4 1.9 4.9 1 1
136 1 . . . . . 2.7 2.2 5.2 1 1
137 1 . . . . . 2.8 2.2 3.4 1 1
138 1 . . . . . 2.3 1.8 2.8 1 1
139 1 . . . . . 2.5 2.0 3.3 1 1
140 1 . . . . . 2.6 2.1 3.1 1 1
141 1 . . . . . 2.4 1.9 2.9 1 1
142 1 . . . . . 2.4 1.9 3.4 1 1
143 1 . . . . . 3.2 2.6 3.8 1 1
144 1 . . . . . 2.6 2.1 3.6 1 1
145 1 . . . . . 2.8 2.2 3.9 1 1
146 1 . . . . . 2.9 2.3 3.5 1 1
147 1 . . . . . 2.6 2.1 3.6 1 1
148 1 . . . . . 4.8 3.8 6.7 1 1
149 1 . . . . . 2.9 2.3 4.0 1 1
150 1 . . . . . 2.6 2.1 3.1 1 1
151 1 . . . . . 2.4 1.9 3.4 1 1
152 1 . . . . . 2.6 2.1 3.6 1 1
153 1 . . . . . 2.6 2.1 3.6 1 1
154 1 . . . . . 3.4 2.7 4.1 1 1
155 1 . . . . . 2.6 2.4 4.1 1 1
156 1 . . . . . 2.8 2.4 4.4 1 1
157 1 . . . . . 3.3 2.6 4.4 1 1
158 1 . . . . . 2.7 2.2 3.7 1 1
159 1 . . . . . 2.6 2.4 4.0 1 1
160 1 . . . . . 2.5 2.3 4.0 1 1
161 1 . . . . . 4.3 3.4 4.9 1 1
162 1 . . . . . 2.6 2.1 3.1 1 1
163 1 . . . . . 2.7 2.2 3.7 1 1
164 1 . . . . . 2.6 2.1 3.6 1 1
165 1 . . . . . 2.6 2.1 3.1 1 1
166 1 . . . . . 2.7 2.2 3.2 1 1
167 1 . . . . . 2.7 2.2 3.7 1 1
168 1 . . . . . 2.7 2.2 3.7 1 1
169 1 . . . . . 2.8 2.2 3.4 1 1
170 1 . . . . . 3.5 2.8 4.2 1 1
171 1 . . . . . 3.2 2.6 4.8 1 1
172 1 . . . . . 2.8 2.2 3.9 1 1
173 1 . . . . . 2.8 2.2 3.9 1 1
174 1 . . . . . 2.7 2.2 3.2 1 1
175 1 . . . . . 2.7 2.2 3.7 1 1
176 1 . . . . . 3.5 2.8 4.7 1 1
177 1 . . . . . 4.4 3.5 5.7 1 1
178 1 . . . . . 2.8 2.2 3.9 1 1
179 1 . . . . . 4.0 3.2 5.1 1 1
180 1 . . . . . 2.9 2.3 4.5 1 1
181 1 . . . . . 2.9 2.3 3.5 1 1
182 1 . . . . . 2.9 2.3 4.5 1 1
183 1 . . . . . 2.9 2.3 3.5 1 1
184 1 . . . . . 2.8 2.2 4.4 1 1
185 1 . . . . . 2.7 2.2 3.2 1 1
186 1 . . . . . 2.9 2.3 3.5 1 1
187 1 . . . . . 2.9 2.3 3.5 1 1
188 1 . . . . . 2.9 2.3 4.0 1 1
189 1 . . . . . 2.9 2.3 4.0 1 1
stop_
save_
save_Discover_dihedral_4
_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 3 CGU C 1 1 4 CGU N 1 1 4 CGU CA 1 1 4 CGU C -170.0 -70.0 1 3 GLA C 1 4 GLA N 1 4 GLA CA 1 4 GLA C 1 1
2 . 1 1 4 CGU C 1 1 5 LEU N 1 1 5 LEU CA 1 1 5 LEU C -164.0 -85.0 1 4 GLA C 1 5 LEU N 1 5 LEU CA 1 5 LEU C 1 1
3 . 1 1 5 LEU C 1 1 6 GLN N 1 1 6 GLN CA 1 1 6 GLN C -162.0 -78.0 1 5 LEU C 1 6 GLN N 1 6 GLN CA 1 6 GLN C 1 1
4 . 1 1 6 GLN C 1 1 7 CGU N 1 1 7 CGU CA 1 1 7 CGU C -154.0 -80.0 1 6 GLN C 1 7 GLA N 1 7 GLA CA 1 7 GLA C 1 1
5 . 1 1 7 CGU C 1 1 8 ASN N 1 1 8 ASN CA 1 1 8 ASN C -150.99998 -82.0 1 7 GLA C 1 8 ASN N 1 8 ASN CA 1 8 ASN C 1 1
6 . 1 1 8 ASN C 1 1 9 GLN N 1 1 9 GLN CA 1 1 9 GLN C -130.0 -98.0 1 8 ASN C 1 9 GLN N 1 9 GLN CA 1 9 GLN C 1 1
7 . 1 1 9 GLN C 1 1 10 CGU N 1 1 10 CGU CA 1 1 10 CGU C -170.0 -70.0 1 9 GLN C 1 10 GLA N 1 10 GLA CA 1 10 GLA C 1 1
8 . 1 1 10 CGU C 1 1 11 LEU N 1 1 11 LEU CA 1 1 11 LEU C -155.0 -72.0 1 10 GLA C 1 11 LEU N 1 11 LEU CA 1 11 LEU C 1 1
9 . 1 1 11 LEU C 1 1 12 ILE N 1 1 12 ILE CA 1 1 12 ILE C -169.0 -71.0 1 11 LEU C 1 12 ILE N 1 12 ILE CA 1 12 ILE C 1 1
10 . 1 1 12 ILE C 1 1 13 ARG N 1 1 13 ARG CA 1 1 13 ARG C -158.0 -76.0 1 12 ILE C 1 13 ARG+ N 1 13 ARG+ CA 1 13 ARG+ C 1 1
11 . 1 1 13 ARG C 1 1 14 CGU N 1 1 14 CGU CA 1 1 14 CGU C -169.0 -71.0 1 13 ARG+ C 1 14 GLA N 1 14 GLA CA 1 14 GLA C 1 1
12 . 1 1 14 CGU C 1 1 15 LYS N 1 1 15 LYS CA 1 1 15 LYS C -169.0 -71.0 1 14 GLA C 1 15 LYS+ N 1 15 LYS+ CA 1 15 LYS+ C 1 1
13 . 1 1 15 LYS C 1 1 16 SER N 1 1 16 SER CA 1 1 16 SER C -169.0 -71.0 1 15 LYS+ C 1 16 SER N 1 16 SER CA 1 16 SER C 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 GLY C C -6.986 2.840 -10.023 1.00 . A A . 1 GLY C 1 1
1 2 1 1 1 GLY CA C -8.100 2.828 -11.044 1.00 . A A . 1 GLY CA 1 1
1 3 1 1 1 GLY H1 H -8.158 4.875 -10.957 1.00 . A A . 1 GLY H1 1 1
1 4 1 1 1 GLY H2 H -7.514 4.262 -12.385 1.00 . A A . 1 GLY H2 1 1
1 5 1 1 1 GLY H3 H -9.173 4.204 -12.117 1.00 . A A . 1 GLY H3 1 1
1 6 1 1 1 GLY HA2 H -9.043 2.533 -10.549 1.00 . A A . 1 GLY HA2 1 1
1 7 1 1 1 GLY HA3 H -7.884 2.060 -11.808 1.00 . A A . 1 GLY HA3 1 1
1 8 1 1 1 GLY N N -8.247 4.138 -11.671 1.00 . A A . 1 GLY N 1 1
1 9 1 1 1 GLY O O -6.369 3.873 -9.742 1.00 . A A . 1 GLY O 1 1
1 10 1 1 2 GLU C C -5.105 0.128 -8.391 1.00 . A A . 2 GLU C 1 1
1 11 1 1 2 GLU CA C -5.616 1.546 -8.487 1.00 . A A . 2 GLU CA 1 1
1 12 1 1 2 GLU CB C -6.157 2.038 -7.113 1.00 . A A . 2 GLU CB 1 1
1 13 1 1 2 GLU CD C -8.157 0.567 -6.163 1.00 . A A . 2 GLU CD 1 1
1 14 1 1 2 GLU CG C -7.687 1.857 -6.841 1.00 . A A . 2 GLU CG 1 1
1 15 1 1 2 GLU H H -7.261 0.839 -9.772 1.00 . A A . 2 GLU H 1 1
1 16 1 1 2 GLU HA H -4.773 2.189 -8.801 1.00 . A A . 2 GLU HA 1 1
1 17 1 1 2 GLU HB2 H -5.595 1.527 -6.308 1.00 . A A . 2 GLU HB2 1 1
1 18 1 1 2 GLU HB3 H -5.893 3.107 -6.992 1.00 . A A . 2 GLU HB3 1 1
1 19 1 1 2 GLU HG2 H -8.056 2.695 -6.220 1.00 . A A . 2 GLU HG2 1 1
1 20 1 1 2 GLU HG3 H -8.256 1.947 -7.785 1.00 . A A . 2 GLU HG3 1 1
1 21 1 1 2 GLU N N -6.690 1.668 -9.470 1.00 . A A . 2 GLU N 1 1
1 22 1 1 2 GLU O O -4.635 -0.320 -7.335 1.00 . A A . 2 GLU O 1 1
1 23 1 1 2 GLU OE1 O -7.692 -0.533 -6.430 1.00 . A A . 2 GLU OE1 1 1
1 24 1 1 2 GLU OE2 O -9.137 0.760 -5.237 1.00 . A A . 2 GLU OE2 1 1
1 25 1 1 3 CGU C C -3.411 -1.979 -10.432 1.00 . A A . 3 CGU C 1 1
1 26 1 1 3 CGU CA C -4.629 -1.962 -9.540 1.00 . A A . 3 CGU CA 1 1
1 27 1 1 3 CGU CB C -5.688 -2.979 -10.052 1.00 . A A . 3 CGU CB 1 1
1 28 1 1 3 CGU CD1 C -7.265 -4.156 -8.283 1.00 . A A . 3 CGU CD1 1 1
1 29 1 1 3 CGU CD2 C -8.241 -3.035 -10.225 1.00 . A A . 3 CGU CD2 1 1
1 30 1 1 3 CGU CG C -7.038 -3.021 -9.265 1.00 . A A . 3 CGU CG 1 1
1 31 1 1 3 CGU H H -5.748 -0.219 -10.290 1.00 . A A . 3 CGU H 1 1
1 32 1 1 3 CGU HA H -4.309 -2.254 -8.524 1.00 . A A . 3 CGU HA 1 1
1 33 1 1 3 CGU HB2 H -5.258 -4.000 -10.055 1.00 . A A . 3 CGU HB2 1 1
1 34 1 1 3 CGU HB3 H -5.913 -2.777 -11.121 1.00 . A A . 3 CGU HB3 1 1
1 35 1 1 3 CGU HG H -7.143 -2.153 -8.615 1.00 . A A . 3 CGU HG 1 1
1 36 1 1 3 CGU N N -5.218 -0.626 -9.480 1.00 . A A . 3 CGU N 1 1
1 37 1 1 3 CGU O O -3.188 -2.909 -11.215 1.00 . A A . 3 CGU O 1 1
1 38 1 1 3 CGU OE11 O -7.445 -5.289 -8.776 1.00 . A A . 3 CGU OE11 1 1
1 39 1 1 3 CGU OE12 O -7.272 -3.950 -7.055 1.00 . A A . 3 CGU OE12 1 1
1 40 1 1 3 CGU OE21 O -8.112 -3.572 -11.468 1.00 . A A . 3 CGU OE21 1 1
1 41 1 1 3 CGU OE22 O -9.433 -2.511 -9.831 1.00 . A A . 3 CGU OE22 1 1
1 42 1 1 4 CGU C C -0.210 -0.326 -10.168 1.00 . A A . 4 CGU C 1 1
1 43 1 1 4 CGU CA C -1.307 -0.915 -11.024 1.00 . A A . 4 CGU CA 1 1
1 44 1 1 4 CGU CB C -1.448 -0.108 -12.347 1.00 . A A . 4 CGU CB 1 1
1 45 1 1 4 CGU CD1 C -3.579 1.447 -12.568 1.00 . A A . 4 CGU CD1 1 1
1 46 1 1 4 CGU CD2 C -1.358 2.350 -13.055 1.00 . A A . 4 CGU CD2 1 1
1 47 1 1 4 CGU CG C -2.109 1.302 -12.214 1.00 . A A . 4 CGU CG 1 1
1 48 1 1 4 CGU H H -2.913 -0.139 -9.723 1.00 . A A . 4 CGU H 1 1
1 49 1 1 4 CGU HA H -1.024 -1.956 -11.263 1.00 . A A . 4 CGU HA 1 1
1 50 1 1 4 CGU HB2 H -0.455 0.018 -12.818 1.00 . A A . 4 CGU HB2 1 1
1 51 1 1 4 CGU HB3 H -2.027 -0.700 -13.085 1.00 . A A . 4 CGU HB3 1 1
1 52 1 1 4 CGU HG H -2.105 1.644 -11.179 1.00 . A A . 4 CGU HG 1 1
1 53 1 1 4 CGU N N -2.591 -0.935 -10.325 1.00 . A A . 4 CGU N 1 1
1 54 1 1 4 CGU O O 0.764 0.252 -10.666 1.00 . A A . 4 CGU O 1 1
1 55 1 1 4 CGU OE11 O -4.199 2.368 -11.997 1.00 . A A . 4 CGU OE11 1 1
1 56 1 1 4 CGU OE12 O -4.123 0.672 -13.378 1.00 . A A . 4 CGU OE12 1 1
1 57 1 1 4 CGU OE21 O -0.312 3.031 -12.516 1.00 . A A . 4 CGU OE21 1 1
1 58 1 1 4 CGU OE22 O -1.742 2.595 -14.337 1.00 . A A . 4 CGU OE22 1 1
1 59 1 1 5 LEU C C 0.651 -0.883 -6.640 1.00 . A A . 5 LEU C 1 1
1 60 1 1 5 LEU CA C 0.753 -0.126 -7.943 1.00 . A A . 5 LEU CA 1 1
1 61 1 1 5 LEU CB C 0.749 1.409 -7.695 1.00 . A A . 5 LEU CB 1 1
1 62 1 1 5 LEU CD1 C -0.330 3.697 -7.782 1.00 . A A . 5 LEU CD1 1 1
1 63 1 1 5 LEU CD2 C -1.115 1.933 -9.389 1.00 . A A . 5 LEU CD2 1 1
1 64 1 1 5 LEU CG C -0.561 2.192 -7.978 1.00 . A A . 5 LEU CG 1 1
1 65 1 1 5 LEU H H -1.229 -0.902 -8.506 1.00 . A A . 5 LEU H 1 1
1 66 1 1 5 LEU HA H 1.715 -0.424 -8.400 1.00 . A A . 5 LEU HA 1 1
1 67 1 1 5 LEU HB2 H 1.043 1.600 -6.643 1.00 . A A . 5 LEU HB2 1 1
1 68 1 1 5 LEU HB3 H 1.561 1.864 -8.296 1.00 . A A . 5 LEU HB3 1 1
1 69 1 1 5 LEU HD11 H 0.029 3.929 -6.761 1.00 . A A . 5 LEU HD11 1 1
1 70 1 1 5 LEU HD12 H 0.417 4.103 -8.491 1.00 . A A . 5 LEU HD12 1 1
1 71 1 1 5 LEU HD13 H -1.263 4.275 -7.925 1.00 . A A . 5 LEU HD13 1 1
1 72 1 1 5 LEU HD21 H -0.377 2.164 -10.179 1.00 . A A . 5 LEU HD21 1 1
1 73 1 1 5 LEU HD22 H -1.411 0.875 -9.515 1.00 . A A . 5 LEU HD22 1 1
1 74 1 1 5 LEU HD23 H -2.023 2.530 -9.593 1.00 . A A . 5 LEU HD23 1 1
1 75 1 1 5 LEU HG H -1.324 1.866 -7.240 1.00 . A A . 5 LEU HG 1 1
1 76 1 1 5 LEU N N -0.327 -0.497 -8.855 1.00 . A A . 5 LEU N 1 1
1 77 1 1 5 LEU O O 0.179 -0.368 -5.621 1.00 . A A . 5 LEU O 1 1
1 78 1 1 6 GLN C C 2.283 -2.931 -4.665 1.00 . A A . 6 GLN C 1 1
1 79 1 1 6 GLN CA C 1.007 -2.985 -5.470 1.00 . A A . 6 GLN CA 1 1
1 80 1 1 6 GLN CB C 0.703 -4.440 -5.902 1.00 . A A . 6 GLN CB 1 1
1 81 1 1 6 GLN CD C -1.638 -5.727 -6.001 1.00 . A A . 6 GLN CD 1 1
1 82 1 1 6 GLN CG C -0.683 -4.680 -6.586 1.00 . A A . 6 GLN CG 1 1
1 83 1 1 6 GLN H H 1.416 -2.517 -7.582 1.00 . A A . 6 GLN H 1 1
1 84 1 1 6 GLN HA H 0.191 -2.608 -4.826 1.00 . A A . 6 GLN HA 1 1
1 85 1 1 6 GLN HB2 H 1.509 -4.781 -6.585 1.00 . A A . 6 GLN HB2 1 1
1 86 1 1 6 GLN HB3 H 0.780 -5.094 -5.010 1.00 . A A . 6 GLN HB3 1 1
1 87 1 1 6 GLN HE21 H -0.141 -6.806 -5.306 1.00 . A A . 6 GLN HE21 1 1
1 88 1 1 6 GLN HE22 H -1.863 -7.380 -4.948 1.00 . A A . 6 GLN HE22 1 1
1 89 1 1 6 GLN HG2 H -1.274 -3.744 -6.594 1.00 . A A . 6 GLN HG2 1 1
1 90 1 1 6 GLN HG3 H -0.542 -4.921 -7.656 1.00 . A A . 6 GLN HG3 1 1
1 91 1 1 6 GLN N N 1.061 -2.147 -6.668 1.00 . A A . 6 GLN N 1 1
1 92 1 1 6 GLN NE2 N -1.160 -6.760 -5.355 1.00 . A A . 6 GLN NE2 1 1
1 93 1 1 6 GLN O O 2.290 -3.248 -3.462 1.00 . A A . 6 GLN O 1 1
1 94 1 1 6 GLN OE1 O -2.847 -5.625 -6.137 1.00 . A A . 6 GLN OE1 1 1
1 95 1 1 7 CGU C C 4.992 -1.438 -3.695 1.00 . A A . 7 CGU C 1 1
1 96 1 1 7 CGU CA C 4.688 -2.590 -4.623 1.00 . A A . 7 CGU CA 1 1
1 97 1 1 7 CGU CB C 5.806 -2.678 -5.710 1.00 . A A . 7 CGU CB 1 1
1 98 1 1 7 CGU CD1 C 5.429 -0.891 -7.627 1.00 . A A . 7 CGU CD1 1 1
1 99 1 1 7 CGU CD2 C 7.682 -1.291 -6.763 1.00 . A A . 7 CGU CD2 1 1
1 100 1 1 7 CGU CG C 6.190 -1.322 -6.386 1.00 . A A . 7 CGU CG 1 1
1 101 1 1 7 CGU H H 3.256 -2.110 -6.250 1.00 . A A . 7 CGU H 1 1
1 102 1 1 7 CGU HA H 4.702 -3.516 -4.013 1.00 . A A . 7 CGU HA 1 1
1 103 1 1 7 CGU HB2 H 5.521 -3.402 -6.496 1.00 . A A . 7 CGU HB2 1 1
1 104 1 1 7 CGU HB3 H 6.719 -3.106 -5.246 1.00 . A A . 7 CGU HB3 1 1
1 105 1 1 7 CGU HG H 6.000 -0.482 -5.718 1.00 . A A . 7 CGU HG 1 1
1 106 1 1 7 CGU N N 3.382 -2.497 -5.276 1.00 . A A . 7 CGU N 1 1
1 107 1 1 7 CGU O O 6.163 -1.063 -3.501 1.00 . A A . 7 CGU O 1 1
1 108 1 1 7 CGU OE11 O 4.534 -0.037 -7.462 1.00 . A A . 7 CGU OE11 1 1
1 109 1 1 7 CGU OE12 O 5.703 -1.369 -8.745 1.00 . A A . 7 CGU OE12 1 1
1 110 1 1 7 CGU OE21 O 8.581 -2.010 -6.039 1.00 . A A . 7 CGU OE21 1 1
1 111 1 1 7 CGU OE22 O 8.101 -0.545 -7.820 1.00 . A A . 7 CGU OE22 1 1
1 112 1 1 8 ASN C C 3.922 -0.463 -0.694 1.00 . A A . 8 ASN C 1 1
1 113 1 1 8 ASN CA C 4.169 0.152 -2.052 1.00 . A A . 8 ASN CA 1 1
1 114 1 1 8 ASN CB C 3.220 1.367 -2.271 1.00 . A A . 8 ASN CB 1 1
1 115 1 1 8 ASN CG C 3.143 1.969 -3.676 1.00 . A A . 8 ASN CG 1 1
1 116 1 1 8 ASN H H 3.009 -1.065 -3.464 1.00 . A A . 8 ASN H 1 1
1 117 1 1 8 ASN HA H 5.223 0.487 -2.078 1.00 . A A . 8 ASN HA 1 1
1 118 1 1 8 ASN HB2 H 2.193 1.119 -1.937 1.00 . A A . 8 ASN HB2 1 1
1 119 1 1 8 ASN HB3 H 3.538 2.176 -1.584 1.00 . A A . 8 ASN HB3 1 1
1 120 1 1 8 ASN HD21 H 4.846 2.962 -3.411 1.00 . A A . 8 ASN HD21 1 1
1 121 1 1 8 ASN HD22 H 3.956 3.109 -5.024 1.00 . A A . 8 ASN HD22 1 1
1 122 1 1 8 ASN N N 3.968 -0.827 -3.114 1.00 . A A . 8 ASN N 1 1
1 123 1 1 8 ASN ND2 N 4.069 2.810 -4.052 1.00 . A A . 8 ASN ND2 1 1
1 124 1 1 8 ASN O O 2.981 -0.114 0.025 1.00 . A A . 8 ASN O 1 1
1 125 1 1 8 ASN OD1 O 2.233 1.708 -4.451 1.00 . A A . 8 ASN OD1 1 1
1 126 1 1 9 GLN C C 5.522 -1.545 2.037 1.00 . A A . 9 GLN C 1 1
1 127 1 1 9 GLN CA C 4.639 -2.104 0.948 1.00 . A A . 9 GLN CA 1 1
1 128 1 1 9 GLN CB C 4.952 -3.598 0.697 1.00 . A A . 9 GLN CB 1 1
1 129 1 1 9 GLN CD C 2.549 -4.753 0.525 1.00 . A A . 9 GLN CD 1 1
1 130 1 1 9 GLN CG C 3.889 -4.394 -0.130 1.00 . A A . 9 GLN CG 1 1
1 131 1 1 9 GLN H H 5.616 -1.559 -0.945 1.00 . A A . 9 GLN H 1 1
1 132 1 1 9 GLN HA H 3.590 -1.991 1.276 1.00 . A A . 9 GLN HA 1 1
1 133 1 1 9 GLN HB2 H 5.935 -3.671 0.187 1.00 . A A . 9 GLN HB2 1 1
1 134 1 1 9 GLN HB3 H 5.089 -4.102 1.673 1.00 . A A . 9 GLN HB3 1 1
1 135 1 1 9 GLN HE21 H 1.530 -3.877 -0.918 1.00 . A A . 9 GLN HE21 1 1
1 136 1 1 9 GLN HE22 H 0.582 -4.612 0.490 1.00 . A A . 9 GLN HE22 1 1
1 137 1 1 9 GLN HG2 H 3.606 -3.836 -1.044 1.00 . A A . 9 GLN HG2 1 1
1 138 1 1 9 GLN HG3 H 4.333 -5.332 -0.513 1.00 . A A . 9 GLN HG3 1 1
1 139 1 1 9 GLN N N 4.803 -1.381 -0.310 1.00 . A A . 9 GLN N 1 1
1 140 1 1 9 GLN NE2 N 1.426 -4.406 -0.050 1.00 . A A . 9 GLN NE2 1 1
1 141 1 1 9 GLN O O 5.883 -2.245 2.996 1.00 . A A . 9 GLN O 1 1
1 142 1 1 9 GLN OE1 O 2.506 -5.360 1.584 1.00 . A A . 9 GLN OE1 1 1
1 143 1 1 10 CGU C C 5.686 1.194 3.887 1.00 . A A . 10 CGU C 1 1
1 144 1 1 10 CGU CA C 6.624 0.400 3.001 1.00 . A A . 10 CGU CA 1 1
1 145 1 1 10 CGU CB C 7.733 1.340 2.443 1.00 . A A . 10 CGU CB 1 1
1 146 1 1 10 CGU CD1 C 8.446 3.125 0.629 1.00 . A A . 10 CGU CD1 1 1
1 147 1 1 10 CGU CD2 C 6.154 3.112 1.486 1.00 . A A . 10 CGU CD2 1 1
1 148 1 1 10 CGU CG C 7.373 2.215 1.200 1.00 . A A . 10 CGU CG 1 1
1 149 1 1 10 CGU H H 5.749 0.173 0.979 1.00 . A A . 10 CGU H 1 1
1 150 1 1 10 CGU HA H 7.096 -0.374 3.633 1.00 . A A . 10 CGU HA 1 1
1 151 1 1 10 CGU HB2 H 8.039 2.049 3.263 1.00 . A A . 10 CGU HB2 1 1
1 152 1 1 10 CGU HB3 H 8.669 0.778 2.244 1.00 . A A . 10 CGU HB3 1 1
1 153 1 1 10 CGU HG H 7.131 1.604 0.330 1.00 . A A . 10 CGU HG 1 1
1 154 1 1 10 CGU N N 5.929 -0.282 1.906 1.00 . A A . 10 CGU N 1 1
1 155 1 1 10 CGU O O 6.031 1.549 5.025 1.00 . A A . 10 CGU O 1 1
1 156 1 1 10 CGU OE11 O 8.052 4.089 -0.057 1.00 . A A . 10 CGU OE11 1 1
1 157 1 1 10 CGU OE12 O 9.654 2.894 0.832 1.00 . A A . 10 CGU OE12 1 1
1 158 1 1 10 CGU OE21 O 5.208 3.296 0.527 1.00 . A A . 10 CGU OE21 1 1
1 159 1 1 10 CGU OE22 O 6.025 3.719 2.696 1.00 . A A . 10 CGU OE22 1 1
1 160 1 1 11 LEU C C 2.400 1.436 4.651 1.00 . A A . 11 LEU C 1 1
1 161 1 1 11 LEU CA C 3.534 2.303 4.157 1.00 . A A . 11 LEU CA 1 1
1 162 1 1 11 LEU CB C 2.978 3.481 3.301 1.00 . A A . 11 LEU CB 1 1
1 163 1 1 11 LEU CD1 C 3.910 5.454 4.583 1.00 . A A . 11 LEU CD1 1 1
1 164 1 1 11 LEU CD2 C 1.898 5.814 3.122 1.00 . A A . 11 LEU CD2 1 1
1 165 1 1 11 LEU CG C 2.633 4.810 4.024 1.00 . A A . 11 LEU CG 1 1
1 166 1 1 11 LEU H H 4.308 1.244 2.395 1.00 . A A . 11 LEU H 1 1
1 167 1 1 11 LEU HA H 4.040 2.697 5.057 1.00 . A A . 11 LEU HA 1 1
1 168 1 1 11 LEU HB2 H 3.691 3.696 2.480 1.00 . A A . 11 LEU HB2 1 1
1 169 1 1 11 LEU HB3 H 2.064 3.118 2.783 1.00 . A A . 11 LEU HB3 1 1
1 170 1 1 11 LEU HD11 H 4.808 5.131 4.022 1.00 . A A . 11 LEU HD11 1 1
1 171 1 1 11 LEU HD12 H 3.878 6.558 4.517 1.00 . A A . 11 LEU HD12 1 1
1 172 1 1 11 LEU HD13 H 4.080 5.194 5.646 1.00 . A A . 11 LEU HD13 1 1
1 173 1 1 11 LEU HD21 H 1.237 5.309 2.394 1.00 . A A . 11 LEU HD21 1 1
1 174 1 1 11 LEU HD22 H 1.278 6.523 3.703 1.00 . A A . 11 LEU HD22 1 1
1 175 1 1 11 LEU HD23 H 2.610 6.413 2.525 1.00 . A A . 11 LEU HD23 1 1
1 176 1 1 11 LEU HG H 1.972 4.571 4.886 1.00 . A A . 11 LEU HG 1 1
1 177 1 1 11 LEU N N 4.506 1.536 3.382 1.00 . A A . 11 LEU N 1 1
1 178 1 1 11 LEU O O 1.840 1.644 5.731 1.00 . A A . 11 LEU O 1 1
1 179 1 1 12 ILE C C 1.134 -1.591 4.869 1.00 . A A . 12 ILE C 1 1
1 180 1 1 12 ILE CA C 0.812 -0.327 4.108 1.00 . A A . 12 ILE CA 1 1
1 181 1 1 12 ILE CB C 0.012 -0.635 2.776 1.00 . A A . 12 ILE CB 1 1
1 182 1 1 12 ILE CD1 C -0.883 0.342 0.504 1.00 . A A . 12 ILE CD1 1 1
1 183 1 1 12 ILE CG1 C -0.315 0.623 1.910 1.00 . A A . 12 ILE CG1 1 1
1 184 1 1 12 ILE CG2 C -1.319 -1.407 3.036 1.00 . A A . 12 ILE CG2 1 1
1 185 1 1 12 ILE H H 2.610 0.285 2.987 1.00 . A A . 12 ILE H 1 1
1 186 1 1 12 ILE HA H 0.163 0.279 4.769 1.00 . A A . 12 ILE HA 1 1
1 187 1 1 12 ILE HB H 0.663 -1.290 2.158 1.00 . A A . 12 ILE HB 1 1
1 188 1 1 12 ILE HD11 H -0.442 -0.570 0.058 1.00 . A A . 12 ILE HD11 1 1
1 189 1 1 12 ILE HD12 H -1.980 0.210 0.509 1.00 . A A . 12 ILE HD12 1 1
1 190 1 1 12 ILE HD13 H -0.670 1.177 -0.188 1.00 . A A . 12 ILE HD13 1 1
1 191 1 1 12 ILE HG12 H -0.986 1.306 2.465 1.00 . A A . 12 ILE HG12 1 1
1 192 1 1 12 ILE HG13 H 0.609 1.212 1.751 1.00 . A A . 12 ILE HG13 1 1
1 193 1 1 12 ILE HG21 H -1.641 -1.348 4.091 1.00 . A A . 12 ILE HG21 1 1
1 194 1 1 12 ILE HG22 H -2.175 -1.003 2.466 1.00 . A A . 12 ILE HG22 1 1
1 195 1 1 12 ILE HG23 H -1.234 -2.481 2.784 1.00 . A A . 12 ILE HG23 1 1
1 196 1 1 12 ILE N N 2.012 0.459 3.833 1.00 . A A . 12 ILE N 1 1
1 197 1 1 12 ILE O O 0.651 -2.684 4.561 1.00 . A A . 12 ILE O 1 1
1 198 1 1 13 ARG C C 1.128 -2.705 7.787 1.00 . A A . 13 ARG C 1 1
1 199 1 1 13 ARG CA C 2.259 -2.556 6.800 1.00 . A A . 13 ARG CA 1 1
1 200 1 1 13 ARG CB C 3.624 -2.303 7.501 1.00 . A A . 13 ARG CB 1 1
1 201 1 1 13 ARG CD C 5.240 -0.917 6.035 1.00 . A A . 13 ARG CD 1 1
1 202 1 1 13 ARG CG C 4.860 -2.306 6.564 1.00 . A A . 13 ARG CG 1 1
1 203 1 1 13 ARG CZ C 6.078 0.608 7.834 1.00 . A A . 13 ARG CZ 1 1
1 204 1 1 13 ARG H H 2.501 -0.544 5.948 1.00 . A A . 13 ARG H 1 1
1 205 1 1 13 ARG HA H 2.313 -3.497 6.218 1.00 . A A . 13 ARG HA 1 1
1 206 1 1 13 ARG HB2 H 3.604 -1.336 8.040 1.00 . A A . 13 ARG HB2 1 1
1 207 1 1 13 ARG HB3 H 3.766 -3.061 8.304 1.00 . A A . 13 ARG HB3 1 1
1 208 1 1 13 ARG HD2 H 5.649 -1.006 4.998 1.00 . A A . 13 ARG HD2 1 1
1 209 1 1 13 ARG HD3 H 4.363 -0.243 5.968 1.00 . A A . 13 ARG HD3 1 1
1 210 1 1 13 ARG HE H 7.230 -0.726 6.852 1.00 . A A . 13 ARG HE 1 1
1 211 1 1 13 ARG HG2 H 5.751 -2.722 7.096 1.00 . A A . 13 ARG HG2 1 1
1 212 1 1 13 ARG HG3 H 4.704 -2.995 5.708 1.00 . A A . 13 ARG HG3 1 1
1 213 1 1 13 ARG HH11 H 4.149 0.664 7.623 1.00 . A A . 13 ARG HH11 1 1
1 214 1 1 13 ARG HH12 H 4.899 1.892 8.780 1.00 . A A . 13 ARG HH12 1 1
1 215 1 1 13 ARG HH21 H 7.965 0.576 8.179 1.00 . A A . 13 ARG HH21 1 1
1 216 1 1 13 ARG HH22 H 6.962 1.783 9.158 1.00 . A A . 13 ARG HH22 1 1
1 217 1 1 13 ARG N N 2.002 -1.462 5.869 1.00 . A A . 13 ARG N 1 1
1 218 1 1 13 ARG NE N 6.276 -0.345 6.934 1.00 . A A . 13 ARG NE 1 1
1 219 1 1 13 ARG NH1 N 4.917 1.120 8.116 1.00 . A A . 13 ARG NH1 1 1
1 220 1 1 13 ARG NH2 N 7.107 1.049 8.468 1.00 . A A . 13 ARG NH2 1 1
1 221 1 1 13 ARG O O 0.776 -3.827 8.197 1.00 . A A . 13 ARG O 1 1
1 222 1 1 14 CGU C C -1.706 -0.680 8.454 1.00 . A A . 14 CGU C 1 1
1 223 1 1 14 CGU CA C -0.695 -1.644 9.024 1.00 . A A . 14 CGU CA 1 1
1 224 1 1 14 CGU CB C -0.357 -1.287 10.499 1.00 . A A . 14 CGU CB 1 1
1 225 1 1 14 CGU CD1 C 2.145 -0.414 10.526 1.00 . A A . 14 CGU CD1 1 1
1 226 1 1 14 CGU CD2 C 0.508 0.547 12.067 1.00 . A A . 14 CGU CD2 1 1
1 227 1 1 14 CGU CG C 0.666 -0.114 10.687 1.00 . A A . 14 CGU CG 1 1
1 228 1 1 14 CGU H H 0.988 -0.686 7.978 1.00 . A A . 14 CGU H 1 1
1 229 1 1 14 CGU HA H -1.080 -2.680 8.985 1.00 . A A . 14 CGU HA 1 1
1 230 1 1 14 CGU HB2 H 0.057 -2.180 11.014 1.00 . A A . 14 CGU HB2 1 1
1 231 1 1 14 CGU HB3 H -1.270 -1.042 11.079 1.00 . A A . 14 CGU HB3 1 1
1 232 1 1 14 CGU HG H 0.521 0.657 9.931 1.00 . A A . 14 CGU HG 1 1
1 233 1 1 14 CGU N N 0.536 -1.600 8.222 1.00 . A A . 14 CGU N 1 1
1 234 1 1 14 CGU O O -1.318 0.396 7.938 1.00 . A A . 14 CGU O 1 1
1 235 1 1 14 CGU OE11 O 2.514 -1.572 10.813 1.00 . A A . 14 CGU OE11 1 1
1 236 1 1 14 CGU OE12 O 2.934 0.458 10.112 1.00 . A A . 14 CGU OE12 1 1
1 237 1 1 14 CGU OE21 O -0.550 1.365 12.313 1.00 . A A . 14 CGU OE21 1 1
1 238 1 1 14 CGU OE22 O 1.428 0.316 13.042 1.00 . A A . 14 CGU OE22 1 1
1 239 1 1 15 LYS C C -4.879 0.586 8.824 1.00 . A A . 15 LYS C 1 1
1 240 1 1 15 LYS CA C -4.004 -0.154 7.841 1.00 . A A . 15 LYS CA 1 1
1 241 1 1 15 LYS CB C -4.854 -1.069 6.918 1.00 . A A . 15 LYS CB 1 1
1 242 1 1 15 LYS CD C -5.204 -1.427 4.365 1.00 . A A . 15 LYS CD 1 1
1 243 1 1 15 LYS CE C -6.423 -2.345 4.527 1.00 . A A . 15 LYS CE 1 1
1 244 1 1 15 LYS CG C -5.148 -0.439 5.533 1.00 . A A . 15 LYS CG 1 1
1 245 1 1 15 LYS H H -3.277 -1.779 9.133 1.00 . A A . 15 LYS H 1 1
1 246 1 1 15 LYS HA H -3.480 0.603 7.228 1.00 . A A . 15 LYS HA 1 1
1 247 1 1 15 LYS HB2 H -4.342 -2.045 6.786 1.00 . A A . 15 LYS HB2 1 1
1 248 1 1 15 LYS HB3 H -5.813 -1.315 7.415 1.00 . A A . 15 LYS HB3 1 1
1 249 1 1 15 LYS HD2 H -5.242 -0.871 3.406 1.00 . A A . 15 LYS HD2 1 1
1 250 1 1 15 LYS HD3 H -4.272 -2.029 4.338 1.00 . A A . 15 LYS HD3 1 1
1 251 1 1 15 LYS HE2 H -6.861 -2.238 5.541 1.00 . A A . 15 LYS HE2 1 1
1 252 1 1 15 LYS HE3 H -7.231 -2.065 3.819 1.00 . A A . 15 LYS HE3 1 1
1 253 1 1 15 LYS HG2 H -6.090 0.143 5.582 1.00 . A A . 15 LYS HG2 1 1
1 254 1 1 15 LYS HG3 H -4.361 0.298 5.276 1.00 . A A . 15 LYS HG3 1 1
1 255 1 1 15 LYS HZ1 H -5.071 -3.895 4.657 1.00 . A A . 15 LYS HZ1 1 1
1 256 1 1 15 LYS HZ2 H -6.680 -4.377 4.754 1.00 . A A . 15 LYS HZ2 1 1
1 257 1 1 15 LYS HZ3 H -6.024 -3.930 3.271 1.00 . A A . 15 LYS HZ3 1 1
1 258 1 1 15 LYS N N -3.001 -0.960 8.538 1.00 . A A . 15 LYS N 1 1
1 259 1 1 15 LYS NZ N -6.019 -3.742 4.284 1.00 . A A . 15 LYS NZ 1 1
1 260 1 1 15 LYS O O -6.110 0.492 8.806 1.00 . A A . 15 LYS O 1 1
1 261 1 1 16 SER C C -4.306 3.603 10.658 1.00 . A A . 16 SER C 1 1
1 262 1 1 16 SER CA C -4.972 2.248 10.600 1.00 . A A . 16 SER CA 1 1
1 263 1 1 16 SER CB C -5.121 1.617 12.007 1.00 . A A . 16 SER CB 1 1
1 264 1 1 16 SER H H -3.194 1.280 9.729 1.00 . A A . 16 SER H 1 1
1 265 1 1 16 SER HA H -5.982 2.406 10.180 1.00 . A A . 16 SER HA 1 1
1 266 1 1 16 SER HB2 H -4.842 0.544 11.994 1.00 . A A . 16 SER HB2 1 1
1 267 1 1 16 SER HB3 H -4.404 2.088 12.707 1.00 . A A . 16 SER HB3 1 1
1 268 1 1 16 SER HG H -6.590 2.697 12.696 1.00 . A A . 16 SER HG 1 1
1 269 1 1 16 SER N N -4.243 1.351 9.706 1.00 . A A . 16 SER N 1 1
1 270 1 1 16 SER O O -4.953 4.653 10.602 1.00 . A A . 16 SER O 1 1
1 271 1 1 16 SER OG O -6.440 1.759 12.546 1.00 . A A . 16 SER OG 1 1
1 272 1 1 17 ASN C C -1.353 4.817 9.369 1.00 . A A . 17 ASN C 1 1
1 273 1 1 17 ASN CA C -2.199 4.826 10.622 1.00 . A A . 17 ASN CA 1 1
1 274 1 1 17 ASN CB C -1.308 4.992 11.888 1.00 . A A . 17 ASN CB 1 1
1 275 1 1 17 ASN CG C -0.699 6.376 12.133 1.00 . A A . 17 ASN CG 1 1
1 276 1 1 17 ASN H H -2.516 2.660 10.879 1.00 . A A . 17 ASN H 1 1
1 277 1 1 17 ASN HA H -2.898 5.679 10.539 1.00 . A A . 17 ASN HA 1 1
1 278 1 1 17 ASN HB2 H -1.899 4.740 12.790 1.00 . A A . 17 ASN HB2 1 1
1 279 1 1 17 ASN HB3 H -0.489 4.249 11.882 1.00 . A A . 17 ASN HB3 1 1
1 280 1 1 17 ASN HD21 H 0.899 5.582 13.015 1.00 . A A . 17 ASN HD21 1 1
1 281 1 1 17 ASN HD22 H 0.786 7.417 12.832 1.00 . A A . 17 ASN HD22 1 1
1 282 1 1 17 ASN N N -2.978 3.595 10.733 1.00 . A A . 17 ASN N 1 1
1 283 1 1 17 ASN ND2 N 0.435 6.458 12.776 1.00 . A A . 17 ASN ND2 1 1
1 284 1 1 17 ASN O O -0.131 4.622 9.423 1.00 . A A . 17 ASN O 1 1
1 285 1 1 17 ASN OD1 O -1.235 7.404 11.747 1.00 . A A . 17 ASN OD1 1 1
1 286 1 1 18 NH2 HN1 H -2.970 5.470 8.321 1.00 . A A . 18 NH2 HN1 1 1
1 287 1 1 18 NH2 HN2 H -1.786 4.544 7.368 1.00 . A A . 18 NH2 HN2 1 1
1 288 1 1 18 NH2 N N -2.001 5.078 8.242 1.00 . A A . 18 NH2 N 1 1
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