NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
373031 |
1dng   |
cing | 4-filtered-FRED | STAR | entry | full | 228 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1dng
# This FRED archive file contains, for PDB entry <1dng>:
#
# - 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, W Vranken, C Penkett, J Lin, CF Schulte, G Vuister, G Vriend,
# JL Markley, EL Ulrich. BioMagResBank database `NMR Restraints Grid` with
# curated sets of experimental NMR restraints for over 4,000 protein and nucleic
# acid PDB entries. (in preparation)
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_1dng
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1dng
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 1603.66
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 $GLN_ALA_PRO_ALA_TYR_GLU_GLU_ALA_ALA_GLU_GLU_LEU_ALA_LYS_SER A . 1 1
stop_
save_
save_GLN_ALA_PRO_ALA_TYR_GLU_GLU_ALA_ALA_GLU_GLU_LEU_ALA_LYS_SER
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "GLN ALA PRO ALA TYR GLU GLU ALA ALA GLU GLU LEU ALA LYS SER"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code QAPAYEEAAEELAKS
_Entity.Number_of_monomers 15
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 GLN . 1 1
2 ALA . 1 1
3 PRO . 1 1
4 ALA . 1 1
5 TYR . 1 1
6 GLU . 1 1
7 GLU . 1 1
8 ALA . 1 1
9 ALA . 1 1
10 GLU . 1 1
11 GLU . 1 1
12 LEU . 1 1
13 ALA . 1 1
14 LYS . 1 1
15 SER . 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
GLN 1 1 1 1
ALA 2 2 1 1
PRO 3 3 1 1
ALA 4 4 1 1
TYR 5 5 1 1
GLU 6 6 1 1
GLU 7 7 1 1
ALA 8 8 1 1
ALA 9 9 1 1
GLU 10 10 1 1
GLU 11 11 1 1
LEU 12 12 1 1
ALA 13 13 1 1
LYS 14 14 1 1
SER 15 15 1 1
stop_
save_
save_CNS/XPLOR_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
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
190 1 . . . 1 1
191 1 . . . 1 1
192 1 . . . 1 1
193 1 . . . 1 1
194 1 . . . 1 1
195 1 . . . 1 1
196 1 . . . 1 1
197 1 . . . 1 1
198 1 . . . 1 1
199 1 . . . 1 1
200 1 . . . 1 1
201 1 . . . 1 1
202 1 . . . 1 1
203 1 . . . 1 1
204 1 . . . 1 1
205 1 . . . 1 1
206 1 . . . 1 1
207 1 . . . 1 1
208 1 . . . 1 1
209 1 . . . 1 1
210 1 . . . 1 1
211 1 . . . 1 1
212 1 . . . 1 1
213 1 . . . 1 1
214 1 . . . 1 1
215 1 . . . 1 1
216 1 . . . 1 1
217 1 . . . 1 1
218 1 . . . 1 1
219 1 . . . 1 1
220 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 GLN HA . 1 . HA 1 1
1 1 2 1 1 2 ALA H . 2 . HN 1 1
2 1 1 1 1 1 GLN HA . 1 . HA 1 1
2 1 2 1 1 2 ALA HA . 2 . HA 1 1
3 1 1 1 1 1 GLN HB2 . 1 . HB2 1 1
3 1 2 1 1 2 ALA H . 2 . HN 1 1
4 1 1 1 1 1 GLN HB3 . 1 . HB1 1 1
4 1 2 1 1 2 ALA H . 2 . HN 1 1
5 1 1 1 1 1 GLN QG . 1 . HG# 1 1
5 1 2 1 1 2 ALA H . 2 . HN 1 1
6 1 1 1 1 2 ALA H . 2 . HN 1 1
6 1 2 1 1 3 PRO HD2 . 3 . HD2 1 1
7 1 1 1 1 2 ALA H . 2 . HN 1 1
7 1 2 1 1 3 PRO HD3 . 3 . HD1 1 1
8 1 1 1 1 2 ALA HA . 2 . HA 1 1
8 1 2 1 1 3 PRO HB2 . 3 . HB2 1 1
9 1 1 1 1 2 ALA HA . 2 . HA 1 1
9 1 2 1 1 3 PRO HB3 . 3 . HB1 1 1
10 1 1 1 1 2 ALA HA . 2 . HA 1 1
10 1 2 1 1 3 PRO HD2 . 3 . HD2 1 1
11 1 1 1 1 2 ALA HA . 2 . HA 1 1
11 1 2 1 1 3 PRO HD3 . 3 . HD1 1 1
12 1 1 1 1 2 ALA HA . 2 . HA 1 1
12 1 2 1 1 3 PRO QG . 3 . HG# 1 1
13 1 1 1 1 2 ALA HA . 2 . HA 1 1
13 1 2 1 1 4 ALA H . 4 . HN 1 1
14 1 1 1 1 2 ALA HA . 2 . HA 1 1
14 1 2 1 1 5 TYR H . 5 . HN 1 1
15 1 1 1 1 2 ALA HA . 2 . HA 1 1
15 1 2 1 1 5 TYR QB . 5 . HB# 1 1
16 1 1 1 1 2 ALA HA . 2 . HA 1 1
16 1 2 1 1 5 TYR QD . 5 . HD* 1 1
17 1 1 1 1 2 ALA HA . 2 . HA 1 1
17 1 2 1 1 6 GLU QG . 6 . HG# 1 1
18 1 1 1 1 2 ALA MB . 2 . HB# 1 1
18 1 2 1 1 3 PRO HA . 3 . HA 1 1
19 1 1 1 1 2 ALA MB . 2 . HB# 1 1
19 1 2 1 1 3 PRO HB2 . 3 . HB2 1 1
20 1 1 1 1 2 ALA MB . 2 . HB# 1 1
20 1 2 1 1 3 PRO HB3 . 3 . HB1 1 1
21 1 1 1 1 2 ALA MB . 2 . HB# 1 1
21 1 2 1 1 3 PRO HD2 . 3 . HD2 1 1
22 1 1 1 1 2 ALA MB . 2 . HB# 1 1
22 1 2 1 1 3 PRO HD3 . 3 . HD1 1 1
23 1 1 1 1 2 ALA MB . 2 . HB# 1 1
23 1 2 1 1 3 PRO QG . 3 . HG# 1 1
24 1 1 1 1 2 ALA MB . 2 . HB# 1 1
24 1 2 1 1 5 TYR QB . 5 . HB# 1 1
25 1 1 1 1 2 ALA MB . 2 . HB# 1 1
25 1 2 1 1 5 TYR QD . 5 . HD* 1 1
26 1 1 1 1 2 ALA MB . 2 . HB# 1 1
26 1 2 1 1 5 TYR QE . 5 . HE* 1 1
27 1 1 1 1 2 ALA MB . 2 . HB# 1 1
27 1 2 1 1 6 GLU QB . 6 . HB# 1 1
28 1 1 1 1 2 ALA MB . 2 . HB# 1 1
28 1 2 1 1 6 GLU QG . 6 . HG# 1 1
29 1 1 1 1 3 PRO HA . 3 . HA 1 1
29 1 2 1 1 4 ALA H . 4 . HN 1 1
30 1 1 1 1 3 PRO HA . 3 . HA 1 1
30 1 2 1 1 5 TYR H . 5 . HN 1 1
31 1 1 1 1 3 PRO HA . 3 . HA 1 1
31 1 2 1 1 6 GLU H . 6 . HN 1 1
32 1 1 1 1 3 PRO HB2 . 3 . HB2 1 1
32 1 2 1 1 4 ALA H . 4 . HN 1 1
33 1 1 1 1 3 PRO HB2 . 3 . HB2 1 1
33 1 2 1 1 4 ALA HA . 4 . HA 1 1
34 1 1 1 1 3 PRO HB2 . 3 . HB2 1 1
34 1 2 1 1 5 TYR QB . 5 . HB# 1 1
35 1 1 1 1 3 PRO HB2 . 3 . HB2 1 1
35 1 2 1 1 5 TYR QD . 5 . HD* 1 1
36 1 1 1 1 3 PRO HB2 . 3 . HB2 1 1
36 1 2 1 1 5 TYR QE . 5 . HE* 1 1
37 1 1 1 1 3 PRO HB2 . 3 . HB2 1 1
37 1 2 1 1 6 GLU H . 6 . HN 1 1
38 1 1 1 1 3 PRO HB3 . 3 . HB1 1 1
38 1 2 1 1 4 ALA H . 4 . HN 1 1
39 1 1 1 1 3 PRO HB3 . 3 . HB1 1 1
39 1 2 1 1 4 ALA HA . 4 . HA 1 1
40 1 1 1 1 3 PRO HB3 . 3 . HB1 1 1
40 1 2 1 1 5 TYR QB . 5 . HB# 1 1
41 1 1 1 1 3 PRO HB3 . 3 . HB1 1 1
41 1 2 1 1 5 TYR QD . 5 . HD* 1 1
42 1 1 1 1 3 PRO HB3 . 3 . HB1 1 1
42 1 2 1 1 5 TYR QE . 5 . HE* 1 1
43 1 1 1 1 3 PRO HB3 . 3 . HB1 1 1
43 1 2 1 1 6 GLU H . 6 . HN 1 1
44 1 1 1 1 3 PRO HD2 . 3 . HD2 1 1
44 1 2 1 1 4 ALA H . 4 . HN 1 1
45 1 1 1 1 3 PRO HD2 . 3 . HD2 1 1
45 1 2 1 1 6 GLU QG . 6 . HG# 1 1
46 1 1 1 1 3 PRO HD3 . 3 . HD1 1 1
46 1 2 1 1 4 ALA H . 4 . HN 1 1
47 1 1 1 1 3 PRO HD3 . 3 . HD1 1 1
47 1 2 1 1 6 GLU QG . 6 . HG# 1 1
48 1 1 1 1 3 PRO QG . 3 . HG# 1 1
48 1 2 1 1 4 ALA H . 4 . HN 1 1
49 1 1 1 1 3 PRO QG . 3 . HG# 1 1
49 1 2 1 1 4 ALA HA . 4 . HA 1 1
50 1 1 1 1 3 PRO QG . 3 . HG# 1 1
50 1 2 1 1 5 TYR QB . 5 . HB# 1 1
51 1 1 1 1 3 PRO QG . 3 . HG# 1 1
51 1 2 1 1 5 TYR QD . 5 . HD* 1 1
52 1 1 1 1 3 PRO QG . 3 . HG# 1 1
52 1 2 1 1 5 TYR QE . 5 . HE* 1 1
53 1 1 1 1 4 ALA H . 4 . HN 1 1
53 1 2 1 1 5 TYR H . 5 . HN 1 1
54 1 1 1 1 4 ALA H . 4 . HN 1 1
54 1 2 1 1 5 TYR QD . 5 . HD* 1 1
55 1 1 1 1 4 ALA H . 4 . HN 1 1
55 1 2 1 1 5 TYR QE . 5 . HE* 1 1
56 1 1 1 1 4 ALA H . 4 . HN 1 1
56 1 2 1 1 6 GLU H . 6 . HN 1 1
57 1 1 1 1 4 ALA HA . 4 . HA 1 1
57 1 2 1 1 5 TYR H . 5 . HN 1 1
58 1 1 1 1 4 ALA HA . 4 . HA 1 1
58 1 2 1 1 5 TYR QB . 5 . HB# 1 1
59 1 1 1 1 4 ALA HA . 4 . HA 1 1
59 1 2 1 1 5 TYR QD . 5 . HD* 1 1
60 1 1 1 1 4 ALA HA . 4 . HA 1 1
60 1 2 1 1 6 GLU H . 6 . HN 1 1
61 1 1 1 1 4 ALA HA . 4 . HA 1 1
61 1 2 1 1 7 GLU H . 7 . HN 1 1
62 1 1 1 1 4 ALA HA . 4 . HA 1 1
62 1 2 1 1 7 GLU QB . 7 . HB# 1 1
63 1 1 1 1 4 ALA HA . 4 . HA 1 1
63 1 2 1 1 7 GLU QG . 7 . HG# 1 1
64 1 1 1 1 4 ALA HA . 4 . HA 1 1
64 1 2 1 1 8 ALA H . 8 . HN 1 1
65 1 1 1 1 4 ALA MB . 4 . HB# 1 1
65 1 2 1 1 5 TYR H . 5 . HN 1 1
66 1 1 1 1 4 ALA MB . 4 . HB# 1 1
66 1 2 1 1 6 GLU H . 6 . HN 1 1
67 1 1 1 1 4 ALA MB . 4 . HB# 1 1
67 1 2 1 1 7 GLU H . 7 . HN 1 1
68 1 1 1 1 5 TYR H . 5 . HN 1 1
68 1 2 1 1 6 GLU H . 6 . HN 1 1
69 1 1 1 1 5 TYR H . 5 . HN 1 1
69 1 2 1 1 6 GLU QB . 6 . HB# 1 1
70 1 1 1 1 5 TYR H . 5 . HN 1 1
70 1 2 1 1 6 GLU QG . 6 . HG# 1 1
71 1 1 1 1 5 TYR HA . 5 . HA 1 1
71 1 2 1 1 6 GLU H . 6 . HN 1 1
72 1 1 1 1 5 TYR HA . 5 . HA 1 1
72 1 2 1 1 6 GLU QB . 6 . HB# 1 1
73 1 1 1 1 5 TYR HA . 5 . HA 1 1
73 1 2 1 1 6 GLU QG . 6 . HG# 1 1
74 1 1 1 1 5 TYR HA . 5 . HA 1 1
74 1 2 1 1 8 ALA H . 8 . HN 1 1
75 1 1 1 1 5 TYR HA . 5 . HA 1 1
75 1 2 1 1 8 ALA MB . 8 . HB# 1 1
76 1 1 1 1 5 TYR HA . 5 . HA 1 1
76 1 2 1 1 9 ALA H . 9 . HN 1 1
77 1 1 1 1 5 TYR HA . 5 . HA 1 1
77 1 2 1 1 12 LEU QD . 12 . HD* 1 1
78 1 1 1 1 5 TYR QB . 5 . HB# 1 1
78 1 2 1 1 6 GLU H . 6 . HN 1 1
79 1 1 1 1 5 TYR QB . 5 . HB# 1 1
79 1 2 1 1 6 GLU HA . 6 . HA 1 1
80 1 1 1 1 5 TYR QB . 5 . HB# 1 1
80 1 2 1 1 6 GLU QB . 6 . HB# 1 1
81 1 1 1 1 5 TYR QB . 5 . HB# 1 1
81 1 2 1 1 6 GLU QG . 6 . HG# 1 1
82 1 1 1 1 5 TYR QB . 5 . HB# 1 1
82 1 2 1 1 7 GLU H . 7 . HN 1 1
83 1 1 1 1 5 TYR QB . 5 . HB# 1 1
83 1 2 1 1 7 GLU QB . 7 . HB# 1 1
84 1 1 1 1 5 TYR QB . 5 . HB# 1 1
84 1 2 1 1 8 ALA H . 8 . HN 1 1
85 1 1 1 1 5 TYR QB . 5 . HB# 1 1
85 1 2 1 1 9 ALA H . 9 . HN 1 1
86 1 1 1 1 5 TYR QB . 5 . HB# 1 1
86 1 2 1 1 12 LEU QD . 12 . HD* 1 1
87 1 1 1 1 5 TYR QD . 5 . HD* 1 1
87 1 2 1 1 6 GLU H . 6 . HN 1 1
88 1 1 1 1 5 TYR QD . 5 . HD* 1 1
88 1 2 1 1 6 GLU HA . 6 . HA 1 1
89 1 1 1 1 5 TYR QD . 5 . HD* 1 1
89 1 2 1 1 7 GLU H . 7 . HN 1 1
90 1 1 1 1 5 TYR QD . 5 . HD* 1 1
90 1 2 1 1 7 GLU QB . 7 . HB# 1 1
91 1 1 1 1 5 TYR QD . 5 . HD* 1 1
91 1 2 1 1 7 GLU QG . 7 . HG# 1 1
92 1 1 1 1 5 TYR QD . 5 . HD* 1 1
92 1 2 1 1 8 ALA H . 8 . HN 1 1
93 1 1 1 1 5 TYR QD . 5 . HD* 1 1
93 1 2 1 1 8 ALA MB . 8 . HB# 1 1
94 1 1 1 1 5 TYR QD . 5 . HD* 1 1
94 1 2 1 1 9 ALA H . 9 . HN 1 1
95 1 1 1 1 5 TYR QD . 5 . HD* 1 1
95 1 2 1 1 12 LEU QD . 12 . HD* 1 1
96 1 1 1 1 5 TYR QE . 5 . HE* 1 1
96 1 2 1 1 6 GLU H . 6 . HN 1 1
97 1 1 1 1 5 TYR QE . 5 . HE* 1 1
97 1 2 1 1 6 GLU HA . 6 . HA 1 1
98 1 1 1 1 5 TYR QE . 5 . HE* 1 1
98 1 2 1 1 7 GLU H . 7 . HN 1 1
99 1 1 1 1 5 TYR QE . 5 . HE* 1 1
99 1 2 1 1 7 GLU HA . 7 . HA 1 1
100 1 1 1 1 5 TYR QE . 5 . HE* 1 1
100 1 2 1 1 7 GLU QB . 7 . HB# 1 1
101 1 1 1 1 5 TYR QE . 5 . HE* 1 1
101 1 2 1 1 7 GLU QG . 7 . HG# 1 1
102 1 1 1 1 5 TYR QE . 5 . HE* 1 1
102 1 2 1 1 8 ALA H . 8 . HN 1 1
103 1 1 1 1 5 TYR QE . 5 . HE* 1 1
103 1 2 1 1 8 ALA MB . 8 . HB# 1 1
104 1 1 1 1 5 TYR QE . 5 . HE* 1 1
104 1 2 1 1 9 ALA H . 9 . HN 1 1
105 1 1 1 1 5 TYR QE . 5 . HE* 1 1
105 1 2 1 1 12 LEU QD . 12 . HD* 1 1
106 1 1 1 1 6 GLU H . 6 . HN 1 1
106 1 2 1 1 7 GLU H . 7 . HN 1 1
107 1 1 1 1 6 GLU H . 6 . HN 1 1
107 1 2 1 1 8 ALA H . 8 . HN 1 1
108 1 1 1 1 6 GLU H . 6 . HN 1 1
108 1 2 1 1 8 ALA MB . 8 . HB# 1 1
109 1 1 1 1 6 GLU HA . 6 . HA 1 1
109 1 2 1 1 7 GLU H . 7 . HN 1 1
110 1 1 1 1 6 GLU HA . 6 . HA 1 1
110 1 2 1 1 9 ALA H . 9 . HN 1 1
111 1 1 1 1 6 GLU HA . 6 . HA 1 1
111 1 2 1 1 9 ALA MB . 9 . HB# 1 1
112 1 1 1 1 6 GLU HA . 6 . HA 1 1
112 1 2 1 1 10 GLU H . 10 . HN 1 1
113 1 1 1 1 6 GLU QB . 6 . HB# 1 1
113 1 2 1 1 7 GLU H . 7 . HN 1 1
114 1 1 1 1 6 GLU QB . 6 . HB# 1 1
114 1 2 1 1 8 ALA H . 8 . HN 1 1
115 1 1 1 1 6 GLU QB . 6 . HB# 1 1
115 1 2 1 1 9 ALA H . 9 . HN 1 1
116 1 1 1 1 6 GLU QG . 6 . HG# 1 1
116 1 2 1 1 7 GLU H . 7 . HN 1 1
117 1 1 1 1 7 GLU H . 7 . HN 1 1
117 1 2 1 1 8 ALA H . 8 . HN 1 1
118 1 1 1 1 7 GLU H . 7 . HN 1 1
118 1 2 1 1 8 ALA MB . 8 . HB# 1 1
119 1 1 1 1 7 GLU HA . 7 . HA 1 1
119 1 2 1 1 8 ALA H . 8 . HN 1 1
120 1 1 1 1 7 GLU HA . 7 . HA 1 1
120 1 2 1 1 10 GLU H . 10 . HN 1 1
121 1 1 1 1 7 GLU HA . 7 . HA 1 1
121 1 2 1 1 10 GLU QB . 10 . HB# 1 1
122 1 1 1 1 7 GLU HA . 7 . HA 1 1
122 1 2 1 1 10 GLU HG2 . 10 . HG2 1 1
123 1 1 1 1 7 GLU HA . 7 . HA 1 1
123 1 2 1 1 10 GLU HG3 . 10 . HG1 1 1
124 1 1 1 1 7 GLU HA . 7 . HA 1 1
124 1 2 1 1 11 GLU H . 11 . HN 1 1
125 1 1 1 1 7 GLU QB . 7 . HB# 1 1
125 1 2 1 1 8 ALA H . 8 . HN 1 1
126 1 1 1 1 7 GLU QB . 7 . HB# 1 1
126 1 2 1 1 9 ALA H . 9 . HN 1 1
127 1 1 1 1 7 GLU QG . 7 . HG# 1 1
127 1 2 1 1 8 ALA H . 8 . HN 1 1
128 1 1 1 1 7 GLU QG . 7 . HG# 1 1
128 1 2 1 1 9 ALA H . 9 . HN 1 1
129 1 1 1 1 8 ALA H . 8 . HN 1 1
129 1 2 1 1 9 ALA H . 9 . HN 1 1
130 1 1 1 1 8 ALA HA . 8 . HA 1 1
130 1 2 1 1 9 ALA H . 9 . HN 1 1
131 1 1 1 1 8 ALA HA . 8 . HA 1 1
131 1 2 1 1 11 GLU H . 11 . HN 1 1
132 1 1 1 1 8 ALA HA . 8 . HA 1 1
132 1 2 1 1 11 GLU QB . 11 . HB# 1 1
133 1 1 1 1 8 ALA HA . 8 . HA 1 1
133 1 2 1 1 11 GLU QG . 11 . HG# 1 1
134 1 1 1 1 8 ALA HA . 8 . HA 1 1
134 1 2 1 1 12 LEU H . 12 . HN 1 1
135 1 1 1 1 8 ALA MB . 8 . HB# 1 1
135 1 2 1 1 11 GLU QB . 11 . HB# 1 1
136 1 1 1 1 8 ALA MB . 8 . HB# 1 1
136 1 2 1 1 11 GLU QG . 11 . HG# 1 1
137 1 1 1 1 8 ALA MB . 8 . HB# 1 1
137 1 2 1 1 12 LEU H . 12 . HN 1 1
138 1 1 1 1 9 ALA H . 9 . HN 1 1
138 1 2 1 1 10 GLU H . 10 . HN 1 1
139 1 1 1 1 9 ALA H . 9 . HN 1 1
139 1 2 1 1 11 GLU H . 11 . HN 1 1
140 1 1 1 1 9 ALA H . 9 . HN 1 1
140 1 2 1 1 12 LEU QD . 12 . HD* 1 1
141 1 1 1 1 9 ALA HA . 9 . HA 1 1
141 1 2 1 1 12 LEU H . 12 . HN 1 1
142 1 1 1 1 9 ALA HA . 9 . HA 1 1
142 1 2 1 1 12 LEU HB2 . 12 . HB2 1 1
143 1 1 1 1 9 ALA HA . 9 . HA 1 1
143 1 2 1 1 12 LEU HB3 . 12 . HB1 1 1
144 1 1 1 1 9 ALA HA . 9 . HA 1 1
144 1 2 1 1 12 LEU QD . 12 . HD* 1 1
145 1 1 1 1 9 ALA HA . 9 . HA 1 1
145 1 2 1 1 12 LEU HG . 12 . HG 1 1
146 1 1 1 1 9 ALA MB . 9 . HB# 1 1
146 1 2 1 1 10 GLU QB . 10 . HB# 1 1
147 1 1 1 1 9 ALA MB . 9 . HB# 1 1
147 1 2 1 1 10 GLU HG2 . 10 . HG2 1 1
148 1 1 1 1 9 ALA MB . 9 . HB# 1 1
148 1 2 1 1 10 GLU HG3 . 10 . HG1 1 1
149 1 1 1 1 9 ALA MB . 9 . HB# 1 1
149 1 2 1 1 12 LEU HB2 . 12 . HB2 1 1
150 1 1 1 1 9 ALA MB . 9 . HB# 1 1
150 1 2 1 1 12 LEU HB3 . 12 . HB1 1 1
151 1 1 1 1 9 ALA MB . 9 . HB# 1 1
151 1 2 1 1 12 LEU QD . 12 . HD* 1 1
152 1 1 1 1 10 GLU H . 10 . HN 1 1
152 1 2 1 1 11 GLU H . 11 . HN 1 1
153 1 1 1 1 10 GLU H . 10 . HN 1 1
153 1 2 1 1 12 LEU H . 12 . HN 1 1
154 1 1 1 1 10 GLU H . 10 . HN 1 1
154 1 2 1 1 12 LEU HB2 . 12 . HB2 1 1
155 1 1 1 1 10 GLU H . 10 . HN 1 1
155 1 2 1 1 12 LEU HB3 . 12 . HB1 1 1
156 1 1 1 1 10 GLU H . 10 . HN 1 1
156 1 2 1 1 12 LEU QD . 12 . HD* 1 1
157 1 1 1 1 10 GLU H . 10 . HN 1 1
157 1 2 1 1 12 LEU HG . 12 . HG 1 1
158 1 1 1 1 10 GLU H . 10 . HN 1 1
158 1 2 1 1 13 ALA MB . 13 . HB# 1 1
159 1 1 1 1 10 GLU HA . 10 . HA 1 1
159 1 2 1 1 11 GLU H . 11 . HN 1 1
160 1 1 1 1 10 GLU HA . 10 . HA 1 1
160 1 2 1 1 13 ALA MB . 13 . HB# 1 1
161 1 1 1 1 10 GLU HA . 10 . HA 1 1
161 1 2 1 1 14 LYS H . 14 . HN 1 1
162 1 1 1 1 10 GLU HA . 10 . HA 1 1
162 1 2 1 1 14 LYS QB . 14 . HB# 1 1
163 1 1 1 1 10 GLU HA . 10 . HA 1 1
163 1 2 1 1 14 LYS QE . 14 . HE# 1 1
164 1 1 1 1 10 GLU QB . 10 . HB# 1 1
164 1 2 1 1 11 GLU H . 11 . HN 1 1
165 1 1 1 1 10 GLU QB . 10 . HB# 1 1
165 1 2 1 1 13 ALA MB . 13 . HB# 1 1
166 1 1 1 1 10 GLU QB . 10 . HB# 1 1
166 1 2 1 1 14 LYS QB . 14 . HB# 1 1
167 1 1 1 1 10 GLU QB . 10 . HB# 1 1
167 1 2 1 1 14 LYS QE . 14 . HE# 1 1
168 1 1 1 1 10 GLU HG2 . 10 . HG2 1 1
168 1 2 1 1 11 GLU H . 11 . HN 1 1
169 1 1 1 1 10 GLU HG2 . 10 . HG2 1 1
169 1 2 1 1 13 ALA MB . 13 . HB# 1 1
170 1 1 1 1 10 GLU HG2 . 10 . HG2 1 1
170 1 2 1 1 14 LYS QB . 14 . HB# 1 1
171 1 1 1 1 10 GLU HG2 . 10 . HG2 1 1
171 1 2 1 1 14 LYS QE . 14 . HE# 1 1
172 1 1 1 1 10 GLU HG3 . 10 . HG1 1 1
172 1 2 1 1 11 GLU H . 11 . HN 1 1
173 1 1 1 1 10 GLU HG3 . 10 . HG1 1 1
173 1 2 1 1 13 ALA MB . 13 . HB# 1 1
174 1 1 1 1 10 GLU HG3 . 10 . HG1 1 1
174 1 2 1 1 14 LYS QB . 14 . HB# 1 1
175 1 1 1 1 10 GLU HG3 . 10 . HG1 1 1
175 1 2 1 1 14 LYS QE . 14 . HE# 1 1
176 1 1 1 1 11 GLU H . 11 . HN 1 1
176 1 2 1 1 12 LEU H . 12 . HN 1 1
177 1 1 1 1 11 GLU H . 11 . HN 1 1
177 1 2 1 1 12 LEU HB2 . 12 . HB2 1 1
178 1 1 1 1 11 GLU H . 11 . HN 1 1
178 1 2 1 1 12 LEU HB3 . 12 . HB1 1 1
179 1 1 1 1 11 GLU H . 11 . HN 1 1
179 1 2 1 1 12 LEU QD . 12 . HD* 1 1
180 1 1 1 1 11 GLU H . 11 . HN 1 1
180 1 2 1 1 12 LEU HG . 12 . HG 1 1
181 1 1 1 1 11 GLU H . 11 . HN 1 1
181 1 2 1 1 13 ALA H . 13 . HN 1 1
182 1 1 1 1 11 GLU H . 11 . HN 1 1
182 1 2 1 1 13 ALA MB . 13 . HB# 1 1
183 1 1 1 1 11 GLU H . 11 . HN 1 1
183 1 2 1 1 14 LYS QB . 14 . HB# 1 1
184 1 1 1 1 11 GLU HA . 11 . HA 1 1
184 1 2 1 1 14 LYS QB . 14 . HB# 1 1
185 1 1 1 1 11 GLU HA . 11 . HA 1 1
185 1 2 1 1 14 LYS QD . 14 . HD# 1 1
186 1 1 1 1 11 GLU HA . 11 . HA 1 1
186 1 2 1 1 14 LYS QE . 14 . HE# 1 1
187 1 1 1 1 11 GLU HA . 11 . HA 1 1
187 1 2 1 1 14 LYS QG . 14 . HG# 1 1
188 1 1 1 1 11 GLU QB . 11 . HB# 1 1
188 1 2 1 1 12 LEU H . 12 . HN 1 1
189 1 1 1 1 11 GLU QB . 11 . HB# 1 1
189 1 2 1 1 12 LEU QD . 12 . HD* 1 1
190 1 1 1 1 11 GLU QB . 11 . HB# 1 1
190 1 2 1 1 14 LYS H . 14 . HN 1 1
191 1 1 1 1 11 GLU QG . 11 . HG# 1 1
191 1 2 1 1 12 LEU H . 12 . HN 1 1
192 1 1 1 1 11 GLU QG . 11 . HG# 1 1
192 1 2 1 1 12 LEU QD . 12 . HD* 1 1
193 1 1 1 1 11 GLU QG . 11 . HG# 1 1
193 1 2 1 1 12 LEU HG . 12 . HG 1 1
194 1 1 1 1 11 GLU QG . 11 . HG# 1 1
194 1 2 1 1 14 LYS H . 14 . HN 1 1
195 1 1 1 1 12 LEU H . 12 . HN 1 1
195 1 2 1 1 13 ALA H . 13 . HN 1 1
196 1 1 1 1 12 LEU H . 12 . HN 1 1
196 1 2 1 1 13 ALA MB . 13 . HB# 1 1
197 1 1 1 1 12 LEU H . 12 . HN 1 1
197 1 2 1 1 14 LYS H . 14 . HN 1 1
198 1 1 1 1 12 LEU HA . 12 . HA 1 1
198 1 2 1 1 15 SER QB . 15 . HB# 1 1
199 1 1 1 1 12 LEU HB2 . 12 . HB2 1 1
199 1 2 1 1 13 ALA H . 13 . HN 1 1
200 1 1 1 1 12 LEU HB2 . 12 . HB2 1 1
200 1 2 1 1 13 ALA MB . 13 . HB# 1 1
201 1 1 1 1 12 LEU HB2 . 12 . HB2 1 1
201 1 2 1 1 14 LYS H . 14 . HN 1 1
202 1 1 1 1 12 LEU HB3 . 12 . HB1 1 1
202 1 2 1 1 13 ALA H . 13 . HN 1 1
203 1 1 1 1 12 LEU HB3 . 12 . HB1 1 1
203 1 2 1 1 13 ALA MB . 13 . HB# 1 1
204 1 1 1 1 12 LEU HB3 . 12 . HB1 1 1
204 1 2 1 1 14 LYS H . 14 . HN 1 1
205 1 1 1 1 12 LEU QD . 12 . HD* 1 1
205 1 2 1 1 13 ALA H . 13 . HN 1 1
206 1 1 1 1 12 LEU QD . 12 . HD* 1 1
206 1 2 1 1 13 ALA MB . 13 . HB# 1 1
207 1 1 1 1 12 LEU QD . 12 . HD* 1 1
207 1 2 1 1 14 LYS H . 14 . HN 1 1
208 1 1 1 1 12 LEU QD . 12 . HD* 1 1
208 1 2 1 1 15 SER H . 15 . HN 1 1
209 1 1 1 1 12 LEU HG . 12 . HG 1 1
209 1 2 1 1 13 ALA H . 13 . HN 1 1
210 1 1 1 1 13 ALA H . 13 . HN 1 1
210 1 2 1 1 14 LYS H . 14 . HN 1 1
211 1 1 1 1 13 ALA H . 13 . HN 1 1
211 1 2 1 1 14 LYS QB . 14 . HB# 1 1
212 1 1 1 1 13 ALA HA . 13 . HA 1 1
212 1 2 1 1 14 LYS H . 14 . HN 1 1
213 1 1 1 1 13 ALA HA . 13 . HA 1 1
213 1 2 1 1 15 SER H . 15 . HN 1 1
214 1 1 1 1 13 ALA MB . 13 . HB# 1 1
214 1 2 1 1 14 LYS H . 14 . HN 1 1
215 1 1 1 1 13 ALA MB . 13 . HB# 1 1
215 1 2 1 1 14 LYS HA . 14 . HA 1 1
216 1 1 1 1 13 ALA MB . 13 . HB# 1 1
216 1 2 1 1 15 SER H . 15 . HN 1 1
217 1 1 1 1 14 LYS H . 14 . HN 1 1
217 1 2 1 1 15 SER H . 15 . HN 1 1
218 1 1 1 1 14 LYS HA . 14 . HA 1 1
218 1 2 1 1 15 SER H . 15 . HN 1 1
219 1 1 1 1 14 LYS QB . 14 . HB# 1 1
219 1 2 1 1 15 SER H . 15 . HN 1 1
220 1 1 1 1 14 LYS QD . 14 . HD# 1 1
220 1 2 1 1 15 SER H . 15 . HN 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 3.1 1 1
2 1 . . . . . 5.0 1.8 5.5 1 1
3 1 . . . . . 6.0 1.8 6.5 1 1
4 1 . . . . . 6.0 1.8 6.4 1 1
5 1 . . . . . 6.0 1.8 7.5 1 1
6 1 . . . . . 6.0 1.8 6.5 1 1
7 1 . . . . . 6.0 1.8 6.5 1 1
8 1 . . . . . 6.0 1.8 6.5 1 1
9 1 . . . . . 6.0 1.8 6.5 1 1
10 1 . . . . . 6.0 1.8 6.3 1 1
11 1 . . . . . 6.0 1.8 6.3 1 1
12 1 . . . . . 6.0 1.8 7.4 1 1
13 1 . . . . . 5.0 1.8 5.3 1 1
14 1 . . . . . 3.9 1.8 4.3 1 1
15 1 . . . . . 6.0 1.8 7.5 1 1
16 1 . . . . . 6.0 1.8 8.5 1 1
17 1 . . . . . 5.0 1.8 6.5 1 1
18 1 . . . . . 6.0 1.8 7.5 1 1
19 1 . . . . . 6.0 1.8 7.5 1 1
20 1 . . . . . 6.0 1.8 7.5 1 1
21 1 . . . . . 6.0 1.8 7.3 1 1
22 1 . . . . . 6.0 1.8 7.4 1 1
23 1 . . . . . 6.0 1.8 8.4 1 1
24 1 . . . . . 6.0 1.8 8.4 1 1
25 1 . . . . . 6.0 1.8 9.5 1 1
26 1 . . . . . 6.0 1.8 9.5 1 1
27 1 . . . . . 6.0 1.8 8.5 1 1
28 1 . . . . . 6.0 1.8 8.5 1 1
29 1 . . . . . 2.8 1.8 3.1 1 1
30 1 . . . . . 5.0 1.8 5.5 1 1
31 1 . . . . . 5.0 1.8 5.5 1 1
32 1 . . . . . 6.0 1.8 6.4 1 1
33 1 . . . . . 6.0 1.8 6.5 1 1
34 1 . . . . . 6.0 1.8 7.5 1 1
35 1 . . . . . 6.0 1.8 8.5 1 1
36 1 . . . . . 6.0 1.8 8.5 1 1
37 1 . . . . . 6.0 1.8 6.5 1 1
38 1 . . . . . 6.0 1.8 6.4 1 1
39 1 . . . . . 6.0 1.8 6.5 1 1
40 1 . . . . . 6.0 1.8 7.5 1 1
41 1 . . . . . 6.0 1.8 8.5 1 1
42 1 . . . . . 6.0 1.8 8.5 1 1
43 1 . . . . . 6.0 1.8 6.5 1 1
44 1 . . . . . 6.0 1.8 6.5 1 1
45 1 . . . . . 6.0 1.8 7.5 1 1
46 1 . . . . . 6.0 1.8 6.5 1 1
47 1 . . . . . 6.0 1.8 7.5 1 1
48 1 . . . . . 6.0 1.8 7.4 1 1
49 1 . . . . . 6.0 1.8 7.5 1 1
50 1 . . . . . 6.0 1.8 8.5 1 1
51 1 . . . . . 6.0 1.8 9.5 1 1
52 1 . . . . . 6.0 1.8 9.4 1 1
53 1 . . . . . 2.8 1.8 3.1 1 1
54 1 . . . . . 6.0 1.8 8.5 1 1
55 1 . . . . . 6.0 1.8 8.5 1 1
56 1 . . . . . 5.0 1.8 5.5 1 1
57 1 . . . . . 2.8 1.8 3.1 1 1
58 1 . . . . . 6.0 1.8 7.4 1 1
59 1 . . . . . 6.0 1.8 8.5 1 1
60 1 . . . . . 5.0 1.8 5.5 1 1
61 1 . . . . . 3.9 1.8 4.3 1 1
62 1 . . . . . 3.9 1.8 5.3 1 1
63 1 . . . . . 5.0 1.8 6.5 1 1
64 1 . . . . . 5.0 1.8 5.5 1 1
65 1 . . . . . 6.0 1.8 7.3 1 1
66 1 . . . . . 6.0 1.8 7.4 1 1
67 1 . . . . . 6.0 1.8 7.5 1 1
68 1 . . . . . 2.8 1.8 3.1 1 1
69 1 . . . . . 5.0 1.8 6.5 1 1
70 1 . . . . . 5.0 1.8 6.5 1 1
71 1 . . . . . 2.8 1.8 3.1 1 1
72 1 . . . . . 5.0 0.8 6.4 1 1
73 1 . . . . . 5.0 1.8 6.5 1 1
74 1 . . . . . 3.9 1.8 4.3 1 1
75 1 . . . . . 2.8 1.8 4.1 1 1
76 1 . . . . . 5.0 1.8 5.5 1 1
77 1 . . . . . 5.0 1.8 7.9 1 1
78 1 . . . . . 2.8 1.8 4.1 1 1
79 1 . . . . . 5.0 1.8 6.5 1 1
80 1 . . . . . 5.0 1.8 7.5 1 1
81 1 . . . . . 5.0 1.8 7.5 1 1
82 1 . . . . . 5.0 1.8 6.5 1 1
83 1 . . . . . 6.0 1.8 8.5 1 1
84 1 . . . . . 5.0 1.8 6.5 1 1
85 1 . . . . . 6.0 1.8 7.5 1 1
86 1 . . . . . 6.0 1.8 9.9 1 1
87 1 . . . . . 6.0 1.8 8.4 1 1
88 1 . . . . . 6.0 1.8 8.4 1 1
89 1 . . . . . 6.0 1.8 8.5 1 1
90 1 . . . . . 6.0 1.8 9.5 1 1
91 1 . . . . . 6.0 1.8 9.4 1 1
92 1 . . . . . 6.0 1.8 8.5 1 1
93 1 . . . . . 6.0 1.8 9.4 1 1
94 1 . . . . . 6.0 1.8 8.5 1 1
95 1 . . . . . 6.0 1.8 10.9 1 1
96 1 . . . . . 6.0 1.8 8.5 1 1
97 1 . . . . . 6.0 1.8 8.5 1 1
98 1 . . . . . 6.0 1.8 8.5 1 1
99 1 . . . . . 6.0 1.8 8.5 1 1
100 1 . . . . . 6.0 1.8 9.5 1 1
101 1 . . . . . 6.0 1.8 9.5 1 1
102 1 . . . . . 6.0 1.8 8.5 1 1
103 1 . . . . . 6.0 1.8 9.5 1 1
104 1 . . . . . 6.0 1.8 8.5 1 1
105 1 . . . . . 6.0 1.8 10.9 1 1
106 1 . . . . . 2.8 1.8 3.1 1 1
107 1 . . . . . 3.9 1.8 4.3 1 1
108 1 . . . . . 5.0 1.8 6.5 1 1
109 1 . . . . . 2.8 1.8 3.1 1 1
110 1 . . . . . 3.9 1.8 4.3 1 1
111 1 . . . . . 2.8 1.8 4.1 1 1
112 1 . . . . . 5.0 1.8 5.5 1 1
113 1 . . . . . 3.9 1.8 5.3 1 1
114 1 . . . . . 5.0 1.8 6.5 1 1
115 1 . . . . . 3.9 1.8 5.3 1 1
116 1 . . . . . 3.9 1.8 5.3 1 1
117 1 . . . . . 2.8 1.8 3.1 1 1
118 1 . . . . . 3.9 1.8 5.3 1 1
119 1 . . . . . 2.8 1.8 3.1 1 1
120 1 . . . . . 3.9 1.8 4.3 1 1
121 1 . . . . . 3.9 1.8 5.3 1 1
122 1 . . . . . 5.0 1.8 5.5 1 1
123 1 . . . . . 5.0 1.8 5.5 1 1
124 1 . . . . . 5.0 1.8 5.5 1 1
125 1 . . . . . 2.8 1.8 4.1 1 1
126 1 . . . . . 3.9 1.8 5.3 1 1
127 1 . . . . . 3.9 1.8 5.3 1 1
128 1 . . . . . 3.9 1.8 5.3 1 1
129 1 . . . . . 2.8 1.8 3.1 1 1
130 1 . . . . . 3.9 1.8 4.3 1 1
131 1 . . . . . 3.9 1.8 4.3 1 1
132 1 . . . . . 2.8 1.8 4.1 1 1
133 1 . . . . . 3.9 1.8 5.3 1 1
134 1 . . . . . 3.9 1.8 4.3 1 1
135 1 . . . . . 3.9 1.8 6.3 1 1
136 1 . . . . . 3.9 1.8 6.3 1 1
137 1 . . . . . 3.9 1.8 5.3 1 1
138 1 . . . . . 2.8 1.8 3.1 1 1
139 1 . . . . . 3.9 1.8 4.3 1 1
140 1 . . . . . 5.0 1.8 7.9 1 1
141 1 . . . . . 3.9 1.8 4.3 1 1
142 1 . . . . . 3.9 1.8 4.3 1 1
143 1 . . . . . 3.9 1.8 4.3 1 1
144 1 . . . . . 3.9 1.8 6.7 1 1
145 1 . . . . . 3.9 1.8 4.3 1 1
146 1 . . . . . 3.9 1.8 6.3 1 1
147 1 . . . . . 5.0 1.8 6.5 1 1
148 1 . . . . . 5.0 1.8 6.5 1 1
149 1 . . . . . 5.0 1.8 6.5 1 1
150 1 . . . . . 5.0 1.8 6.5 1 1
151 1 . . . . . 3.9 1.8 7.7 1 1
152 1 . . . . . 2.8 1.8 3.1 1 1
153 1 . . . . . 3.9 1.8 4.3 1 1
154 1 . . . . . 5.0 1.8 5.5 1 1
155 1 . . . . . 6.0 1.8 6.5 1 1
156 1 . . . . . 5.0 1.8 7.9 1 1
157 1 . . . . . 5.0 1.8 5.5 1 1
158 1 . . . . . 5.0 1.8 6.5 1 1
159 1 . . . . . 3.9 1.8 4.3 1 1
160 1 . . . . . 3.9 1.8 5.2 1 1
161 1 . . . . . 5.0 1.8 5.5 1 1
162 1 . . . . . 5.0 1.8 6.5 1 1
163 1 . . . . . 5.0 1.8 6.5 1 1
164 1 . . . . . 2.8 1.8 4.1 1 1
165 1 . . . . . 5.0 1.8 7.5 1 1
166 1 . . . . . 5.0 1.8 7.5 1 1
167 1 . . . . . 5.0 1.8 7.5 1 1
168 1 . . . . . 5.0 1.8 5.5 1 1
169 1 . . . . . 5.0 1.8 6.5 1 1
170 1 . . . . . 5.0 1.8 6.5 1 1
171 1 . . . . . 5.0 1.8 6.5 1 1
172 1 . . . . . 5.0 1.8 5.5 1 1
173 1 . . . . . 5.0 1.8 6.5 1 1
174 1 . . . . . 5.0 1.8 6.5 1 1
175 1 . . . . . 5.0 1.8 6.5 1 1
176 1 . . . . . 2.8 1.8 3.1 1 1
177 1 . . . . . 5.0 1.8 5.5 1 1
178 1 . . . . . 5.0 1.8 5.5 1 1
179 1 . . . . . 5.0 1.8 7.9 1 1
180 1 . . . . . 5.0 1.8 5.5 1 1
181 1 . . . . . 3.9 1.8 4.3 1 1
182 1 . . . . . 5.0 1.8 6.5 1 1
183 1 . . . . . 5.0 1.8 6.5 1 1
184 1 . . . . . 3.9 1.8 5.3 1 1
185 1 . . . . . 3.9 1.8 5.3 1 1
186 1 . . . . . 3.9 1.8 5.3 1 1
187 1 . . . . . 3.9 1.8 5.3 1 1
188 1 . . . . . 2.8 1.8 4.1 1 1
189 1 . . . . . 5.0 1.8 8.9 1 1
190 1 . . . . . 5.0 1.8 6.5 1 1
191 1 . . . . . 3.9 1.8 5.3 1 1
192 1 . . . . . 5.0 1.8 8.9 1 1
193 1 . . . . . 5.0 1.8 6.5 1 1
194 1 . . . . . 5.0 1.8 6.5 1 1
195 1 . . . . . 2.8 1.8 3.1 1 1
196 1 . . . . . 3.9 1.8 5.3 1 1
197 1 . . . . . 3.9 1.8 4.3 1 1
198 1 . . . . . 3.9 1.8 5.3 1 1
199 1 . . . . . 3.9 1.8 4.3 1 1
200 1 . . . . . 5.0 1.8 6.5 1 1
201 1 . . . . . 5.0 1.8 5.5 1 1
202 1 . . . . . 3.9 1.8 4.3 1 1
203 1 . . . . . 5.0 1.8 6.5 1 1
204 1 . . . . . 5.0 1.8 5.5 1 1
205 1 . . . . . 3.9 1.8 6.7 1 1
206 1 . . . . . 5.0 1.8 8.9 1 1
207 1 . . . . . 5.0 1.8 7.9 1 1
208 1 . . . . . 5.0 1.8 7.9 1 1
209 1 . . . . . 3.9 1.8 4.3 1 1
210 1 . . . . . 2.8 1.8 3.1 1 1
211 1 . . . . . 5.0 1.8 6.5 1 1
212 1 . . . . . 3.9 1.8 4.3 1 1
213 1 . . . . . 5.0 1.8 5.5 1 1
214 1 . . . . . 2.8 1.8 4.1 1 1
215 1 . . . . . 3.9 1.8 5.3 1 1
216 1 . . . . . 3.9 1.8 5.3 1 1
217 1 . . . . . 3.9 1.8 4.3 1 1
218 1 . . . . . 2.8 1.8 3.1 1 1
219 1 . . . . . 3.9 1.8 5.3 1 1
220 1 . . . . . 3.9 1.8 5.3 1 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_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 5 TYR C 1 1 6 GLU N 1 1 6 GLU CA 1 1 6 GLU C -89.99999 -30.0 . 5 . C . 6 . N . 6 . CA . 6 . C 1 1
2 . 1 1 6 GLU C 1 1 7 GLU N 1 1 7 GLU CA 1 1 7 GLU C -89.99999 -30.0 . 6 . C . 7 . N . 7 . CA . 7 . C 1 1
3 . 1 1 7 GLU C 1 1 8 ALA N 1 1 8 ALA CA 1 1 8 ALA C -89.99999 -30.0 . 7 . C . 8 . N . 8 . CA . 8 . C 1 1
4 . 1 1 8 ALA C 1 1 9 ALA N 1 1 9 ALA CA 1 1 9 ALA C -89.99999 -30.0 . 8 . C . 9 . N . 9 . CA . 9 . C 1 1
5 . 1 1 9 ALA C 1 1 10 GLU N 1 1 10 GLU CA 1 1 10 GLU C -89.99999 -30.0 . 9 . C . 10 . N . 10 . CA . 10 . C 1 1
6 . 1 1 10 GLU C 1 1 11 GLU N 1 1 11 GLU CA 1 1 11 GLU C -89.99999 -30.0 . 10 . C . 11 . N . 11 . CA . 11 . C 1 1
7 . 1 1 11 GLU C 1 1 12 LEU N 1 1 12 LEU CA 1 1 12 LEU C -89.99999 -30.0 . 11 . C . 12 . N . 12 . CA . 12 . C 1 1
8 . 1 1 12 LEU C 1 1 13 ALA N 1 1 13 ALA CA 1 1 13 ALA C -89.99999 -30.0 . 12 . C . 13 . N . 13 . CA . 13 . 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 GLN C C -10.086 0.425 -2.532 1.00 . A A . 1 GLN C 1 1
1 2 1 1 1 GLN CA C -11.467 0.517 -3.195 1.00 . A A . 1 GLN CA 1 1
1 3 1 1 1 GLN CB C -12.509 1.027 -2.195 1.00 . A A . 1 GLN CB 1 1
1 4 1 1 1 GLN CD C -14.788 2.047 -2.028 1.00 . A A . 1 GLN CD 1 1
1 5 1 1 1 GLN CG C -13.569 1.851 -2.933 1.00 . A A . 1 GLN CG 1 1
1 6 1 1 1 GLN H1 H -11.343 -1.203 -4.371 1.00 . A A . 1 GLN H1 1 1
1 7 1 1 1 GLN H2 H -12.928 -0.785 -3.926 1.00 . A A . 1 GLN H2 1 1
1 8 1 1 1 GLN H3 H -11.879 -1.489 -2.788 1.00 . A A . 1 GLN H3 1 1
1 9 1 1 1 GLN HA H -11.428 1.171 -4.052 1.00 . A A . 1 GLN HA 1 1
1 10 1 1 1 GLN HB2 H -12.981 0.187 -1.706 1.00 . A A . 1 GLN HB2 1 1
1 11 1 1 1 GLN HB3 H -12.026 1.648 -1.455 1.00 . A A . 1 GLN HB3 1 1
1 12 1 1 1 GLN HE21 H -15.732 0.434 -2.701 1.00 . A A . 1 GLN HE21 1 1
1 13 1 1 1 GLN HE22 H -16.558 1.313 -1.507 1.00 . A A . 1 GLN HE22 1 1
1 14 1 1 1 GLN HG2 H -13.156 2.815 -3.194 1.00 . A A . 1 GLN HG2 1 1
1 15 1 1 1 GLN HG3 H -13.869 1.332 -3.830 1.00 . A A . 1 GLN HG3 1 1
1 16 1 1 1 GLN N N -11.941 -0.843 -3.601 1.00 . A A . 1 GLN N 1 1
1 17 1 1 1 GLN NE2 N -15.774 1.194 -2.084 1.00 . A A . 1 GLN NE2 1 1
1 18 1 1 1 GLN O O -9.611 -0.651 -2.219 1.00 . A A . 1 GLN O 1 1
1 19 1 1 1 GLN OE1 O -14.842 2.986 -1.260 1.00 . A A . 1 GLN OE1 1 1
1 20 1 1 2 ALA C C -8.035 2.564 -0.535 1.00 . A A . 2 ALA C 1 1
1 21 1 1 2 ALA CA C -8.091 1.532 -1.674 1.00 . A A . 2 ALA CA 1 1
1 22 1 1 2 ALA CB C -7.119 1.900 -2.798 1.00 . A A . 2 ALA CB 1 1
1 23 1 1 2 ALA H H -9.848 2.400 -2.578 1.00 . A A . 2 ALA H 1 1
1 24 1 1 2 ALA HA H -7.864 0.546 -1.300 1.00 . A A . 2 ALA HA 1 1
1 25 1 1 2 ALA HB1 H -6.356 1.140 -2.877 1.00 . A A . 2 ALA HB1 1 1
1 26 1 1 2 ALA HB2 H -6.658 2.852 -2.580 1.00 . A A . 2 ALA HB2 1 1
1 27 1 1 2 ALA HB3 H -7.656 1.967 -3.733 1.00 . A A . 2 ALA HB3 1 1
1 28 1 1 2 ALA N N -9.442 1.546 -2.317 1.00 . A A . 2 ALA N 1 1
1 29 1 1 2 ALA O O -7.651 3.699 -0.745 1.00 . A A . 2 ALA O 1 1
1 30 1 1 3 PRO C C -7.077 3.074 2.503 1.00 . A A . 3 PRO C 1 1
1 31 1 1 3 PRO CA C -8.453 3.027 1.821 1.00 . A A . 3 PRO CA 1 1
1 32 1 1 3 PRO CB C -9.489 2.380 2.731 1.00 . A A . 3 PRO CB 1 1
1 33 1 1 3 PRO CD C -8.927 0.789 0.969 1.00 . A A . 3 PRO CD 1 1
1 34 1 1 3 PRO CG C -9.521 0.929 2.350 1.00 . A A . 3 PRO CG 1 1
1 35 1 1 3 PRO HA H -8.773 4.017 1.544 1.00 . A A . 3 PRO HA 1 1
1 36 1 1 3 PRO HB2 H -9.200 2.493 3.767 1.00 . A A . 3 PRO HB2 1 1
1 37 1 1 3 PRO HB3 H -10.454 2.823 2.561 1.00 . A A . 3 PRO HB3 1 1
1 38 1 1 3 PRO HD2 H -8.110 0.082 0.983 1.00 . A A . 3 PRO HD2 1 1
1 39 1 1 3 PRO HD3 H -9.682 0.483 0.262 1.00 . A A . 3 PRO HD3 1 1
1 40 1 1 3 PRO HG2 H -8.940 0.354 3.059 1.00 . A A . 3 PRO HG2 1 1
1 41 1 1 3 PRO HG3 H -10.540 0.575 2.342 1.00 . A A . 3 PRO HG3 1 1
1 42 1 1 3 PRO N N -8.440 2.133 0.638 1.00 . A A . 3 PRO N 1 1
1 43 1 1 3 PRO O O -6.855 2.430 3.513 1.00 . A A . 3 PRO O 1 1
1 44 1 1 4 ALA C C -4.137 2.563 2.732 1.00 . A A . 4 ALA C 1 1
1 45 1 1 4 ALA CA C -4.787 3.948 2.556 1.00 . A A . 4 ALA CA 1 1
1 46 1 1 4 ALA CB C -4.996 4.623 3.916 1.00 . A A . 4 ALA CB 1 1
1 47 1 1 4 ALA H H -6.372 4.345 1.144 1.00 . A A . 4 ALA H 1 1
1 48 1 1 4 ALA HA H -4.163 4.572 1.936 1.00 . A A . 4 ALA HA 1 1
1 49 1 1 4 ALA HB1 H -5.303 3.885 4.642 1.00 . A A . 4 ALA HB1 1 1
1 50 1 1 4 ALA HB2 H -5.761 5.381 3.828 1.00 . A A . 4 ALA HB2 1 1
1 51 1 1 4 ALA HB3 H -4.072 5.081 4.236 1.00 . A A . 4 ALA HB3 1 1
1 52 1 1 4 ALA N N -6.158 3.837 1.956 1.00 . A A . 4 ALA N 1 1
1 53 1 1 4 ALA O O -3.219 2.398 3.516 1.00 . A A . 4 ALA O 1 1
1 54 1 1 5 TYR C C -3.163 -0.101 0.872 1.00 . A A . 5 TYR C 1 1
1 55 1 1 5 TYR CA C -3.997 0.209 2.123 1.00 . A A . 5 TYR CA 1 1
1 56 1 1 5 TYR CB C -5.199 -0.747 2.286 1.00 . A A . 5 TYR CB 1 1
1 57 1 1 5 TYR CD1 C -6.127 -0.958 -0.057 1.00 . A A . 5 TYR CD1 1 1
1 58 1 1 5 TYR CD2 C -5.009 -2.870 0.932 1.00 . A A . 5 TYR CD2 1 1
1 59 1 1 5 TYR CE1 C -6.361 -1.698 -1.222 1.00 . A A . 5 TYR CE1 1 1
1 60 1 1 5 TYR CE2 C -5.246 -3.610 -0.233 1.00 . A A . 5 TYR CE2 1 1
1 61 1 1 5 TYR CG C -5.450 -1.544 1.021 1.00 . A A . 5 TYR CG 1 1
1 62 1 1 5 TYR CZ C -5.921 -3.023 -1.310 1.00 . A A . 5 TYR CZ 1 1
1 63 1 1 5 TYR H H -5.327 1.728 1.373 1.00 . A A . 5 TYR H 1 1
1 64 1 1 5 TYR HA H -3.371 0.158 2.997 1.00 . A A . 5 TYR HA 1 1
1 65 1 1 5 TYR HB2 H -4.999 -1.430 3.098 1.00 . A A . 5 TYR HB2 1 1
1 66 1 1 5 TYR HB3 H -6.081 -0.169 2.522 1.00 . A A . 5 TYR HB3 1 1
1 67 1 1 5 TYR HD1 H -6.465 0.065 0.011 1.00 . A A . 5 TYR HD1 1 1
1 68 1 1 5 TYR HD2 H -4.488 -3.323 1.762 1.00 . A A . 5 TYR HD2 1 1
1 69 1 1 5 TYR HE1 H -6.882 -1.245 -2.053 1.00 . A A . 5 TYR HE1 1 1
1 70 1 1 5 TYR HE2 H -4.906 -4.632 -0.301 1.00 . A A . 5 TYR HE2 1 1
1 71 1 1 5 TYR HH H -5.323 -3.844 -2.928 1.00 . A A . 5 TYR HH 1 1
1 72 1 1 5 TYR N N -4.595 1.573 2.004 1.00 . A A . 5 TYR N 1 1
1 73 1 1 5 TYR O O -2.182 -0.818 0.934 1.00 . A A . 5 TYR O 1 1
1 74 1 1 5 TYR OH O -6.156 -3.753 -2.458 1.00 . A A . 5 TYR OH 1 1
1 75 1 1 6 GLU C C -1.356 0.812 -1.388 1.00 . A A . 6 GLU C 1 1
1 76 1 1 6 GLU CA C -2.757 0.197 -1.508 1.00 . A A . 6 GLU CA 1 1
1 77 1 1 6 GLU CB C -3.550 0.849 -2.651 1.00 . A A . 6 GLU CB 1 1
1 78 1 1 6 GLU CD C -3.842 3.161 -3.560 1.00 . A A . 6 GLU CD 1 1
1 79 1 1 6 GLU CG C -3.916 2.297 -2.301 1.00 . A A . 6 GLU CG 1 1
1 80 1 1 6 GLU H H -4.330 1.031 -0.272 1.00 . A A . 6 GLU H 1 1
1 81 1 1 6 GLU HA H -2.675 -0.861 -1.680 1.00 . A A . 6 GLU HA 1 1
1 82 1 1 6 GLU HB2 H -2.950 0.841 -3.549 1.00 . A A . 6 GLU HB2 1 1
1 83 1 1 6 GLU HB3 H -4.455 0.285 -2.824 1.00 . A A . 6 GLU HB3 1 1
1 84 1 1 6 GLU HG2 H -4.919 2.329 -1.901 1.00 . A A . 6 GLU HG2 1 1
1 85 1 1 6 GLU HG3 H -3.226 2.679 -1.567 1.00 . A A . 6 GLU HG3 1 1
1 86 1 1 6 GLU N N -3.539 0.448 -0.255 1.00 . A A . 6 GLU N 1 1
1 87 1 1 6 GLU O O -0.393 0.288 -1.914 1.00 . A A . 6 GLU O 1 1
1 88 1 1 6 GLU OE1 O -4.761 3.091 -4.360 1.00 . A A . 6 GLU OE1 1 1
1 89 1 1 6 GLU OE2 O -2.867 3.878 -3.701 1.00 . A A . 6 GLU OE2 1 1
1 90 1 1 7 GLU C C 0.976 1.667 0.402 1.00 . A A . 7 GLU C 1 1
1 91 1 1 7 GLU CA C 0.104 2.545 -0.501 1.00 . A A . 7 GLU CA 1 1
1 92 1 1 7 GLU CB C -0.167 3.909 0.152 1.00 . A A . 7 GLU CB 1 1
1 93 1 1 7 GLU CD C -1.459 5.044 1.995 1.00 . A A . 7 GLU CD 1 1
1 94 1 1 7 GLU CG C -0.846 3.722 1.520 1.00 . A A . 7 GLU CG 1 1
1 95 1 1 7 GLU H H -2.024 2.294 -0.252 1.00 . A A . 7 GLU H 1 1
1 96 1 1 7 GLU HA H 0.580 2.680 -1.456 1.00 . A A . 7 GLU HA 1 1
1 97 1 1 7 GLU HB2 H 0.768 4.431 0.286 1.00 . A A . 7 GLU HB2 1 1
1 98 1 1 7 GLU HB3 H -0.813 4.489 -0.490 1.00 . A A . 7 GLU HB3 1 1
1 99 1 1 7 GLU HG2 H -1.624 2.978 1.437 1.00 . A A . 7 GLU HG2 1 1
1 100 1 1 7 GLU HG3 H -0.112 3.391 2.240 1.00 . A A . 7 GLU HG3 1 1
1 101 1 1 7 GLU N N -1.236 1.906 -0.679 1.00 . A A . 7 GLU N 1 1
1 102 1 1 7 GLU O O 2.169 1.536 0.196 1.00 . A A . 7 GLU O 1 1
1 103 1 1 7 GLU OE1 O -1.981 5.775 1.167 1.00 . A A . 7 GLU OE1 1 1
1 104 1 1 7 GLU OE2 O -1.402 5.300 3.185 1.00 . A A . 7 GLU OE2 1 1
1 105 1 1 8 ALA C C 1.568 -1.109 1.555 1.00 . A A . 8 ALA C 1 1
1 106 1 1 8 ALA CA C 1.146 0.159 2.305 1.00 . A A . 8 ALA CA 1 1
1 107 1 1 8 ALA CB C 0.187 -0.181 3.446 1.00 . A A . 8 ALA CB 1 1
1 108 1 1 8 ALA H H -0.588 1.166 1.516 1.00 . A A . 8 ALA H 1 1
1 109 1 1 8 ALA HA H 2.012 0.674 2.690 1.00 . A A . 8 ALA HA 1 1
1 110 1 1 8 ALA HB1 H 0.702 -0.782 4.181 1.00 . A A . 8 ALA HB1 1 1
1 111 1 1 8 ALA HB2 H -0.655 -0.733 3.056 1.00 . A A . 8 ALA HB2 1 1
1 112 1 1 8 ALA HB3 H -0.161 0.731 3.907 1.00 . A A . 8 ALA HB3 1 1
1 113 1 1 8 ALA N N 0.375 1.051 1.389 1.00 . A A . 8 ALA N 1 1
1 114 1 1 8 ALA O O 2.571 -1.714 1.875 1.00 . A A . 8 ALA O 1 1
1 115 1 1 9 ALA C C 2.581 -2.514 -0.858 1.00 . A A . 9 ALA C 1 1
1 116 1 1 9 ALA CA C 1.196 -2.721 -0.235 1.00 . A A . 9 ALA CA 1 1
1 117 1 1 9 ALA CB C 0.127 -2.851 -1.323 1.00 . A A . 9 ALA CB 1 1
1 118 1 1 9 ALA H H 0.021 -0.990 0.300 1.00 . A A . 9 ALA H 1 1
1 119 1 1 9 ALA HA H 1.191 -3.595 0.398 1.00 . A A . 9 ALA HA 1 1
1 120 1 1 9 ALA HB1 H 0.283 -2.090 -2.074 1.00 . A A . 9 ALA HB1 1 1
1 121 1 1 9 ALA HB2 H -0.852 -2.726 -0.883 1.00 . A A . 9 ALA HB2 1 1
1 122 1 1 9 ALA HB3 H 0.195 -3.827 -1.780 1.00 . A A . 9 ALA HB3 1 1
1 123 1 1 9 ALA N N 0.820 -1.504 0.548 1.00 . A A . 9 ALA N 1 1
1 124 1 1 9 ALA O O 3.409 -3.407 -0.866 1.00 . A A . 9 ALA O 1 1
1 125 1 1 10 GLU C C 5.229 -0.927 -0.846 1.00 . A A . 10 GLU C 1 1
1 126 1 1 10 GLU CA C 4.178 -1.031 -1.956 1.00 . A A . 10 GLU CA 1 1
1 127 1 1 10 GLU CB C 4.020 0.320 -2.661 1.00 . A A . 10 GLU CB 1 1
1 128 1 1 10 GLU CD C 2.613 1.385 -4.434 1.00 . A A . 10 GLU CD 1 1
1 129 1 1 10 GLU CG C 3.367 0.115 -4.029 1.00 . A A . 10 GLU CG 1 1
1 130 1 1 10 GLU H H 2.160 -0.623 -1.315 1.00 . A A . 10 GLU H 1 1
1 131 1 1 10 GLU HA H 4.452 -1.793 -2.669 1.00 . A A . 10 GLU HA 1 1
1 132 1 1 10 GLU HB2 H 3.400 0.970 -2.059 1.00 . A A . 10 GLU HB2 1 1
1 133 1 1 10 GLU HB3 H 4.991 0.772 -2.793 1.00 . A A . 10 GLU HB3 1 1
1 134 1 1 10 GLU HG2 H 4.130 -0.100 -4.762 1.00 . A A . 10 GLU HG2 1 1
1 135 1 1 10 GLU HG3 H 2.675 -0.711 -3.977 1.00 . A A . 10 GLU HG3 1 1
1 136 1 1 10 GLU N N 2.842 -1.327 -1.355 1.00 . A A . 10 GLU N 1 1
1 137 1 1 10 GLU O O 6.358 -1.344 -1.011 1.00 . A A . 10 GLU O 1 1
1 138 1 1 10 GLU OE1 O 1.490 1.552 -3.988 1.00 . A A . 10 GLU OE1 1 1
1 139 1 1 10 GLU OE2 O 3.173 2.168 -5.184 1.00 . A A . 10 GLU OE2 1 1
1 140 1 1 11 GLU C C 6.115 -1.647 2.002 1.00 . A A . 11 GLU C 1 1
1 141 1 1 11 GLU CA C 5.817 -0.259 1.426 1.00 . A A . 11 GLU CA 1 1
1 142 1 1 11 GLU CB C 5.099 0.618 2.459 1.00 . A A . 11 GLU CB 1 1
1 143 1 1 11 GLU CD C 6.619 2.580 2.809 1.00 . A A . 11 GLU CD 1 1
1 144 1 1 11 GLU CG C 6.124 1.257 3.402 1.00 . A A . 11 GLU CG 1 1
1 145 1 1 11 GLU H H 3.932 -0.072 0.397 1.00 . A A . 11 GLU H 1 1
1 146 1 1 11 GLU HA H 6.727 0.220 1.100 1.00 . A A . 11 GLU HA 1 1
1 147 1 1 11 GLU HB2 H 4.547 1.394 1.948 1.00 . A A . 11 GLU HB2 1 1
1 148 1 1 11 GLU HB3 H 4.416 0.009 3.033 1.00 . A A . 11 GLU HB3 1 1
1 149 1 1 11 GLU HG2 H 5.660 1.442 4.360 1.00 . A A . 11 GLU HG2 1 1
1 150 1 1 11 GLU HG3 H 6.960 0.587 3.532 1.00 . A A . 11 GLU HG3 1 1
1 151 1 1 11 GLU N N 4.854 -0.384 0.289 1.00 . A A . 11 GLU N 1 1
1 152 1 1 11 GLU O O 7.214 -1.923 2.444 1.00 . A A . 11 GLU O 1 1
1 153 1 1 11 GLU OE1 O 6.011 3.599 3.094 1.00 . A A . 11 GLU OE1 1 1
1 154 1 1 11 GLU OE2 O 7.596 2.552 2.078 1.00 . A A . 11 GLU OE2 1 1
1 155 1 1 12 LEU C C 6.368 -4.647 1.654 1.00 . A A . 12 LEU C 1 1
1 156 1 1 12 LEU CA C 5.339 -3.905 2.512 1.00 . A A . 12 LEU CA 1 1
1 157 1 1 12 LEU CB C 3.967 -4.576 2.396 1.00 . A A . 12 LEU CB 1 1
1 158 1 1 12 LEU CD1 C 1.723 -4.853 3.461 1.00 . A A . 12 LEU CD1 1 1
1 159 1 1 12 LEU CD2 C 3.764 -4.666 4.891 1.00 . A A . 12 LEU CD2 1 1
1 160 1 1 12 LEU CG C 3.097 -4.192 3.595 1.00 . A A . 12 LEU CG 1 1
1 161 1 1 12 LEU H H 4.266 -2.267 1.613 1.00 . A A . 12 LEU H 1 1
1 162 1 1 12 LEU HA H 5.654 -3.876 3.543 1.00 . A A . 12 LEU HA 1 1
1 163 1 1 12 LEU HB2 H 3.486 -4.250 1.485 1.00 . A A . 12 LEU HB2 1 1
1 164 1 1 12 LEU HB3 H 4.093 -5.644 2.371 1.00 . A A . 12 LEU HB3 1 1
1 165 1 1 12 LEU HD11 H 1.822 -5.920 3.593 1.00 . A A . 12 LEU HD11 1 1
1 166 1 1 12 LEU HD12 H 1.320 -4.647 2.480 1.00 . A A . 12 LEU HD12 1 1
1 167 1 1 12 LEU HD13 H 1.058 -4.456 4.214 1.00 . A A . 12 LEU HD13 1 1
1 168 1 1 12 LEU HD21 H 4.258 -5.610 4.718 1.00 . A A . 12 LEU HD21 1 1
1 169 1 1 12 LEU HD22 H 3.014 -4.787 5.659 1.00 . A A . 12 LEU HD22 1 1
1 170 1 1 12 LEU HD23 H 4.490 -3.933 5.211 1.00 . A A . 12 LEU HD23 1 1
1 171 1 1 12 LEU HG H 2.979 -3.119 3.619 1.00 . A A . 12 LEU HG 1 1
1 172 1 1 12 LEU N N 5.138 -2.522 1.984 1.00 . A A . 12 LEU N 1 1
1 173 1 1 12 LEU O O 7.303 -5.234 2.160 1.00 . A A . 12 LEU O 1 1
1 174 1 1 13 ALA C C 8.493 -4.525 -0.597 1.00 . A A . 13 ALA C 1 1
1 175 1 1 13 ALA CA C 7.170 -5.301 -0.554 1.00 . A A . 13 ALA CA 1 1
1 176 1 1 13 ALA CB C 6.502 -5.292 -1.929 1.00 . A A . 13 ALA CB 1 1
1 177 1 1 13 ALA H H 5.438 -4.121 -0.023 1.00 . A A . 13 ALA H 1 1
1 178 1 1 13 ALA HA H 7.337 -6.316 -0.229 1.00 . A A . 13 ALA HA 1 1
1 179 1 1 13 ALA HB1 H 6.356 -4.272 -2.251 1.00 . A A . 13 ALA HB1 1 1
1 180 1 1 13 ALA HB2 H 5.546 -5.791 -1.867 1.00 . A A . 13 ALA HB2 1 1
1 181 1 1 13 ALA HB3 H 7.132 -5.808 -2.638 1.00 . A A . 13 ALA HB3 1 1
1 182 1 1 13 ALA N N 6.200 -4.611 0.355 1.00 . A A . 13 ALA N 1 1
1 183 1 1 13 ALA O O 9.553 -5.097 -0.768 1.00 . A A . 13 ALA O 1 1
1 184 1 1 14 LYS C C 10.101 -2.074 0.982 1.00 . A A . 14 LYS C 1 1
1 185 1 1 14 LYS CA C 9.664 -2.388 -0.461 1.00 . A A . 14 LYS CA 1 1
1 186 1 1 14 LYS CB C 9.241 -1.118 -1.212 1.00 . A A . 14 LYS CB 1 1
1 187 1 1 14 LYS CD C 10.002 1.186 -0.618 1.00 . A A . 14 LYS CD 1 1
1 188 1 1 14 LYS CE C 8.824 1.819 -1.373 1.00 . A A . 14 LYS CE 1 1
1 189 1 1 14 LYS CG C 10.407 -0.128 -1.295 1.00 . A A . 14 LYS CG 1 1
1 190 1 1 14 LYS H H 7.558 -2.795 -0.302 1.00 . A A . 14 LYS H 1 1
1 191 1 1 14 LYS HA H 10.454 -2.891 -0.996 1.00 . A A . 14 LYS HA 1 1
1 192 1 1 14 LYS HB2 H 8.926 -1.383 -2.211 1.00 . A A . 14 LYS HB2 1 1
1 193 1 1 14 LYS HB3 H 8.418 -0.655 -0.690 1.00 . A A . 14 LYS HB3 1 1
1 194 1 1 14 LYS HD2 H 9.708 0.984 0.403 1.00 . A A . 14 LYS HD2 1 1
1 195 1 1 14 LYS HD3 H 10.840 1.865 -0.622 1.00 . A A . 14 LYS HD3 1 1
1 196 1 1 14 LYS HE2 H 8.281 1.061 -1.922 1.00 . A A . 14 LYS HE2 1 1
1 197 1 1 14 LYS HE3 H 8.166 2.326 -0.684 1.00 . A A . 14 LYS HE3 1 1
1 198 1 1 14 LYS HG2 H 11.271 -0.543 -0.795 1.00 . A A . 14 LYS HG2 1 1
1 199 1 1 14 LYS HG3 H 10.645 0.062 -2.331 1.00 . A A . 14 LYS HG3 1 1
1 200 1 1 14 LYS HZ1 H 10.324 2.421 -2.695 1.00 . A A . 14 LYS HZ1 1 1
1 201 1 1 14 LYS HZ2 H 9.627 3.693 -1.807 1.00 . A A . 14 LYS HZ2 1 1
1 202 1 1 14 LYS HZ3 H 8.776 2.987 -3.097 1.00 . A A . 14 LYS HZ3 1 1
1 203 1 1 14 LYS N N 8.429 -3.225 -0.439 1.00 . A A . 14 LYS N 1 1
1 204 1 1 14 LYS NZ N 9.435 2.804 -2.313 1.00 . A A . 14 LYS NZ 1 1
1 205 1 1 14 LYS O O 10.254 -0.930 1.365 1.00 . A A . 14 LYS O 1 1
1 206 1 1 15 SER C C 12.029 -3.609 3.498 1.00 . A A . 15 SER C 1 1
1 207 1 1 15 SER CA C 10.720 -2.863 3.203 1.00 . A A . 15 SER CA 1 1
1 208 1 1 15 SER CB C 9.576 -3.422 4.055 1.00 . A A . 15 SER CB 1 1
1 209 1 1 15 SER H H 10.161 -4.002 1.456 1.00 . A A . 15 SER H 1 1
1 210 1 1 15 SER HA H 10.839 -1.809 3.396 1.00 . A A . 15 SER HA 1 1
1 211 1 1 15 SER HB2 H 8.879 -3.949 3.426 1.00 . A A . 15 SER HB2 1 1
1 212 1 1 15 SER HB3 H 9.978 -4.104 4.792 1.00 . A A . 15 SER HB3 1 1
1 213 1 1 15 SER HG H 8.286 -1.961 4.073 1.00 . A A . 15 SER HG 1 1
1 214 1 1 15 SER N N 10.296 -3.090 1.785 1.00 . A A . 15 SER N 1 1
1 215 1 1 15 SER O O 12.918 -3.000 4.074 1.00 . A A . 15 SER O 1 1
1 216 1 1 15 SER OXT O 12.121 -4.776 3.146 1.00 . A A . 15 SER OXT 1 1
1 217 1 1 15 SER OG O 8.902 -2.348 4.703 1.00 . A A . 15 SER OG 1 1
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