NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
381631 |
1j5m   |
4725 | cing | 4-filtered-FRED | STAR | entry | full | 224 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1j5m
# This FRED archive file contains, for PDB entry <1j5m>:
#
# - 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_1j5m
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1j5m
_Assembly.Number_of_components 4
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "all free"
_Assembly.Molecular_mass 3171.54
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 $METALLOTHIONEIN_1 A . 1 1
2 . 2 $CADMIUM_ION B . 1 1
3 . 2 $CADMIUM_ION C . 1 1
4 . 2 $CADMIUM_ION D . 1 1
stop_
loop_
_PDBX_nonpoly_scheme.Entity_assembly_ID
_PDBX_nonpoly_scheme.Entity_ID
_PDBX_nonpoly_scheme.Mon_ID
_PDBX_nonpoly_scheme.Comp_index_ID
_PDBX_nonpoly_scheme.Comp_ID
_PDBX_nonpoly_scheme.Entry_ID
_PDBX_nonpoly_scheme.Assembly_ID
2 2 CD 1 CD 1 1
3 2 CD 1 CD 1 1
4 2 CD 1 CD 1 1
stop_
save_
save_METALLOTHIONEIN_1
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "METALLOTHIONEIN 1"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code PGPCCKDKCECAEGGCKTGCKCTSCRCA
_Entity.Number_of_monomers 28
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 PRO . 1 1
2 GLY . 1 1
3 PRO . 1 1
4 CYS . 1 1
5 CYS . 1 1
6 LYS . 1 1
7 ASP . 1 1
8 LYS . 1 1
9 CYS . 1 1
10 GLU . 1 1
11 CYS . 1 1
12 ALA . 1 1
13 GLU . 1 1
14 GLY . 1 1
15 GLY . 1 1
16 CYS . 1 1
17 LYS . 1 1
18 THR . 1 1
19 GLY . 1 1
20 CYS . 1 1
21 LYS . 1 1
22 CYS . 1 1
23 THR . 1 1
24 SER . 1 1
25 CYS . 1 1
26 ARG . 1 1
27 CYS . 1 1
28 ALA . 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
PRO 1 1 1 1
GLY 2 2 1 1
PRO 3 3 1 1
CYS 4 4 1 1
CYS 5 5 1 1
LYS 6 6 1 1
ASP 7 7 1 1
LYS 8 8 1 1
CYS 9 9 1 1
GLU 10 10 1 1
CYS 11 11 1 1
ALA 12 12 1 1
GLU 13 13 1 1
GLY 14 14 1 1
GLY 15 15 1 1
CYS 16 16 1 1
LYS 17 17 1 1
THR 18 18 1 1
GLY 19 19 1 1
CYS 20 20 1 1
LYS 21 21 1 1
CYS 22 22 1 1
THR 23 23 1 1
SER 24 24 1 1
CYS 25 25 1 1
ARG 26 26 1 1
CYS 27 27 1 1
ALA 28 28 1 1
stop_
save_
save_CADMIUM_ION
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 2
_Entity.Name "CADMIUM ION"
_Entity.Type non-polymer
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 CD $CD 1 2
stop_
save_
save_CD
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID CD
_Chem_comp.Type non-polymer
save_
save_CNS/XPLOR_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . 1 1
2 1 . . . 1 1
3 1 . . . 1 1
4 1 . . . 1 1
5 1 . . . 1 1
6 1 . . . 1 1
7 1 . . . 1 1
8 1 . . . 1 1
9 1 . . . 1 1
10 1 . . . 1 1
11 1 . . . 1 1
12 1 . . . 1 1
13 1 . . . 1 1
14 1 . . . 1 1
15 1 . . . 1 1
16 1 . . . 1 1
17 1 . . . 1 1
18 1 . . . 1 1
19 1 . . . 1 1
20 1 . . . 1 1
21 1 . . . 1 1
22 1 . . . 1 1
23 1 . . . 1 1
24 1 . . . 1 1
25 1 . . . 1 1
26 1 . . . 1 1
27 1 . . . 1 1
28 1 . . . 1 1
29 1 . . . 1 1
30 1 . . . 1 1
31 1 . . . 1 1
32 1 . . . 1 1
33 1 . . . 1 1
34 1 . . . 1 1
35 1 . . . 1 1
36 1 . . . 1 1
37 1 . . . 1 1
38 1 . . . 1 1
39 1 . . . 1 1
40 1 . . . 1 1
41 1 . . . 1 1
42 1 . . . 1 1
43 1 . . . 1 1
44 1 . . . 1 1
45 1 . . . 1 1
46 1 . . . 1 1
47 1 . . . 1 1
48 1 . . . 1 1
49 1 . . . 1 1
50 1 . . . 1 1
51 1 . . . 1 1
52 1 . . . 1 1
53 1 . . . 1 1
54 1 . . . 1 1
55 1 . . . 1 1
56 1 . . . 1 1
57 1 . . . 1 1
58 1 . . . 1 1
59 1 . . . 1 1
60 1 . . . 1 1
61 1 . . . 1 1
62 1 . . . 1 1
63 1 . . . 1 1
64 1 . . . 1 1
65 1 . . . 1 1
66 1 . . . 1 1
67 1 . . . 1 1
68 1 . . . 1 1
69 1 . . . 1 1
70 1 . . . 1 1
71 1 . . . 1 1
72 1 . . . 1 1
73 1 . . . 1 1
74 1 . . . 1 1
75 1 . . . 1 1
76 1 . . . 1 1
77 1 . . . 1 1
78 1 . . . 1 1
79 1 . . . 1 1
80 1 . . . 1 1
81 1 . . . 1 1
82 1 . . . 1 1
83 1 . . . 1 1
84 1 . . . 1 1
85 1 . . . 1 1
86 1 . . . 1 1
87 1 . . . 1 1
88 1 . . . 1 1
89 1 . . . 1 1
90 1 . . . 1 1
91 1 . . . 1 1
92 1 . . . 1 1
93 1 . . . 1 1
94 1 . . . 1 1
95 1 . . . 1 1
96 1 . . . 1 1
97 1 . . . 1 1
98 1 . . . 1 1
99 1 . . . 1 1
100 1 . . . 1 1
101 1 . . . 1 1
102 1 . . . 1 1
103 1 . . . 1 1
104 1 . . . 1 1
105 1 . . . 1 1
106 1 . . . 1 1
107 1 . . . 1 1
108 1 . . . 1 1
109 1 . . . 1 1
110 1 . . . 1 1
111 1 . . . 1 1
112 1 . . . 1 1
113 1 . . . 1 1
114 1 . . . 1 1
115 1 . . . 1 1
116 1 . . . 1 1
117 1 . . . 1 1
118 1 . . . 1 1
119 1 . . . 1 1
120 1 . . . 1 1
121 1 . . . 1 1
122 1 . . . 1 1
123 1 . . . 1 1
124 1 . . . 1 1
125 1 . . . 1 1
126 1 . . . 1 1
127 1 . . . 1 1
128 1 . . . 1 1
129 1 . . . 1 1
130 1 . . . 1 1
131 1 . . . 1 1
132 1 . . . 1 1
133 1 . . . 1 1
134 1 . . . 1 1
135 1 . . . 1 1
136 1 . . . 1 1
137 1 . . . 1 1
138 1 . . . 1 1
139 1 . . . 1 1
140 1 . . . 1 1
141 1 . . . 1 1
142 1 . . . 1 1
143 1 . . . 1 1
144 1 . . . 1 1
145 1 . . . 1 1
146 1 . . . 1 1
147 1 . . . 1 1
148 1 . . . 1 1
149 1 . . . 1 1
150 1 . . . 1 1
151 1 . . . 1 1
152 1 . . . 1 1
153 1 . . . 1 1
154 1 . . . 1 1
155 1 . . . 1 1
156 1 . . . 1 1
157 1 . . . 1 1
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
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 16 CYS HB3 . 16 . HB1 1 1
1 1 2 1 1 17 LYS H . 17 . HN 1 1
2 1 1 1 1 8 LYS HB2 . 8 . HB2 1 1
2 1 2 1 1 9 CYS H . 9 . HN 1 1
3 1 1 1 1 20 CYS H . 20 . HN 1 1
3 1 2 1 1 20 CYS HB2 . 20 . HB2 1 1
4 1 1 1 1 15 GLY H . 15 . HN 1 1
4 1 2 1 1 15 GLY HA2 . 15 . HA2 1 1
5 1 1 1 1 22 CYS H . 22 . HN 1 1
5 1 2 1 1 22 CYS HB2 . 22 . HB2 1 1
6 1 1 1 1 27 CYS HB3 . 27 . HB2 1 1
6 1 2 1 1 28 ALA H . 28 . HN 1 1
7 1 1 1 1 18 THR H . 18 . HN 1 1
7 1 2 1 1 18 THR HA . 18 . HA 1 1
8 1 1 1 1 27 CYS HA . 27 . HA 1 1
8 1 2 1 1 27 CYS HB3 . 27 . HB2 1 1
9 1 1 1 1 11 CYS H . 11 . HN 1 1
9 1 2 1 1 11 CYS HB2 . 11 . HB1 1 1
10 1 1 1 1 5 CYS H . 5 . HN 1 1
10 1 2 1 1 5 CYS HA . 5 . HA 1 1
11 1 1 1 1 9 CYS H . 9 . HN 1 1
11 1 2 1 1 9 CYS HA . 9 . HA 1 1
12 1 1 1 1 23 THR HA . 23 . HA 1 1
12 1 2 1 1 23 THR MG . 23 . HG2* 1 1
13 1 1 1 1 13 GLU H . 13 . HN 1 1
13 1 2 1 1 14 GLY H . 14 . HN 1 1
14 1 1 1 1 18 THR HA . 18 . HA 1 1
14 1 2 1 1 18 THR MG . 18 . HG2* 1 1
15 1 1 1 1 8 LYS QD . 8 . HD* 1 1
15 1 2 1 1 8 LYS HG3 . 8 . HG1 1 1
16 1 1 1 1 14 GLY H . 14 . HN 1 1
16 1 2 1 1 14 GLY HA2 . 14 . HA2 1 1
17 1 1 1 1 20 CYS HA . 20 . HA 1 1
17 1 2 1 1 21 LYS H . 21 . HN 1 1
18 1 1 1 1 16 CYS HA . 16 . HA 1 1
18 1 2 1 1 17 LYS H . 17 . HN 1 1
19 1 1 1 1 18 THR HB . 18 . HB 1 1
19 1 2 1 1 19 GLY H . 19 . HN 1 1
20 1 1 1 1 22 CYS HA . 22 . HA 1 1
20 1 2 1 1 23 THR H . 23 . HN 1 1
21 1 1 1 1 17 LYS QG . 17 . HG* 1 1
21 1 2 1 1 18 THR MG . 18 . HG2* 1 1
22 1 1 1 1 13 GLU H . 13 . HN 1 1
22 1 2 1 1 13 GLU HB2 . 13 . HB2 1 1
23 1 1 1 1 10 GLU HA . 10 . HA 1 1
23 1 2 1 1 10 GLU HB3 . 10 . HB1 1 1
24 1 1 1 1 5 CYS QB . 5 . HB* 1 1
24 1 2 1 1 22 CYS HB3 . 22 . HB1 1 1
25 1 1 1 1 16 CYS H . 16 . HN 1 1
25 1 2 1 1 16 CYS HB2 . 16 . HB2 1 1
26 1 1 1 1 27 CYS H . 27 . HN 1 1
26 1 2 1 1 27 CYS HB2 . 27 . HB1 1 1
27 1 1 1 1 4 CYS HB3 . 4 . HB1 1 1
27 1 2 1 1 5 CYS H . 5 . HN 1 1
28 1 1 1 1 10 GLU H . 10 . HN 1 1
28 1 2 1 1 11 CYS H . 11 . HN 1 1
29 1 1 1 1 6 LYS H . 6 . HN 1 1
29 1 2 1 1 7 ASP H . 7 . HN 1 1
30 1 1 1 1 12 ALA H . 12 . HN 1 1
30 1 2 1 1 13 GLU H . 13 . HN 1 1
31 1 1 1 1 13 GLU H . 13 . HN 1 1
31 1 2 1 1 13 GLU QG . 13 . HG* 1 1
32 1 1 1 1 8 LYS H . 8 . HN 1 1
32 1 2 1 1 8 LYS HG3 . 8 . HG1 1 1
33 1 1 1 1 13 GLU HB3 . 13 . HB1 1 1
33 1 2 1 1 15 GLY H . 15 . HN 1 1
34 1 1 1 1 13 GLU HA . 13 . HA 1 1
34 1 2 1 1 14 GLY H . 14 . HN 1 1
35 1 1 1 1 4 CYS HB2 . 4 . HB2 1 1
35 1 2 1 1 5 CYS H . 5 . HN 1 1
36 1 1 1 1 3 PRO HD2 . 3 . HD1 1 1
36 1 2 1 1 4 CYS H . 4 . HN 1 1
37 1 1 1 1 27 CYS HB2 . 27 . HB1 1 1
37 1 2 1 1 28 ALA H . 28 . HN 1 1
38 1 1 1 1 11 CYS H . 11 . HN 1 1
38 1 2 1 1 12 ALA H . 12 . HN 1 1
39 1 1 1 1 13 GLU H . 13 . HN 1 1
39 1 2 1 1 13 GLU HB3 . 13 . HB1 1 1
40 1 1 1 1 18 THR MG . 18 . HG2* 1 1
40 1 2 1 1 19 GLY H . 19 . HN 1 1
41 1 1 1 1 3 PRO HD2 . 3 . HD1 1 1
41 1 2 1 1 17 LYS HB3 . 17 . HB1 1 1
42 1 1 1 1 21 LYS HA . 21 . HA 1 1
42 1 2 1 1 21 LYS QG . 21 . HG* 1 1
43 1 1 1 1 7 ASP H . 7 . HN 1 1
43 1 2 1 1 7 ASP HB3 . 7 . HB2 1 1
44 1 1 1 1 5 CYS H . 5 . HN 1 1
44 1 2 1 1 6 LYS H . 6 . HN 1 1
45 1 1 1 1 12 ALA MB . 12 . HB* 1 1
45 1 2 1 1 13 GLU H . 13 . HN 1 1
46 1 1 1 1 11 CYS HA . 11 . HA 1 1
46 1 2 1 1 12 ALA H . 12 . HN 1 1
47 1 1 1 1 14 GLY HA2 . 14 . HA2 1 1
47 1 2 1 1 15 GLY H . 15 . HN 1 1
48 1 1 1 1 26 ARG H . 26 . HN 1 1
48 1 2 1 1 26 ARG HB2 . 26 . HB2 1 1
49 1 1 1 1 25 CYS HB3 . 25 . HB1 1 1
49 1 2 1 1 26 ARG H . 26 . HN 1 1
50 1 1 1 1 25 CYS HB2 . 25 . HB2 1 1
50 1 2 1 1 26 ARG HG3 . 26 . HG2 1 1
51 1 1 1 1 27 CYS H . 27 . HN 1 1
51 1 2 1 1 28 ALA H . 28 . HN 1 1
52 1 1 1 1 12 ALA H . 12 . HN 1 1
52 1 2 1 1 15 GLY HA3 . 15 . HA1 1 1
53 1 1 1 1 23 THR H . 23 . HN 1 1
53 1 2 1 1 24 SER H . 24 . HN 1 1
54 1 1 1 1 11 CYS HB3 . 11 . HB2 1 1
54 1 2 1 1 12 ALA H . 12 . HN 1 1
55 1 1 1 1 11 CYS H . 11 . HN 1 1
55 1 2 1 1 11 CYS HB3 . 11 . HB2 1 1
56 1 1 1 1 27 CYS H . 27 . HN 1 1
56 1 2 1 1 27 CYS HB3 . 27 . HB2 1 1
57 1 1 1 1 6 LYS H . 6 . HN 1 1
57 1 2 1 1 6 LYS HB2 . 6 . HB1 1 1
58 1 1 1 1 17 LYS HB3 . 17 . HB1 1 1
58 1 2 1 1 18 THR H . 18 . HN 1 1
59 1 1 1 1 14 GLY H . 14 . HN 1 1
59 1 2 1 1 15 GLY H . 15 . HN 1 1
60 1 1 1 1 21 LYS H . 21 . HN 1 1
60 1 2 1 1 22 CYS H . 22 . HN 1 1
61 1 1 1 1 10 GLU HA . 10 . HA 1 1
61 1 2 1 1 10 GLU HG3 . 10 . HG1 1 1
62 1 1 1 1 19 GLY H . 19 . HN 1 1
62 1 2 1 1 20 CYS H . 20 . HN 1 1
63 1 1 1 1 22 CYS H . 22 . HN 1 1
63 1 2 1 1 22 CYS HB3 . 22 . HB1 1 1
64 1 1 1 1 10 GLU H . 10 . HN 1 1
64 1 2 1 1 10 GLU HG2 . 10 . HG2 1 1
65 1 1 1 1 24 SER H . 24 . HN 1 1
65 1 2 1 1 24 SER HB2 . 24 . HB2 1 1
66 1 1 1 1 23 THR H . 23 . HN 1 1
66 1 2 1 1 23 THR MG . 23 . HG2* 1 1
67 1 1 1 1 5 CYS HA . 5 . HA 1 1
67 1 2 1 1 6 LYS H . 6 . HN 1 1
68 1 1 1 1 24 SER H . 24 . HN 1 1
68 1 2 1 1 25 CYS H . 25 . HN 1 1
69 1 1 1 1 15 GLY H . 15 . HN 1 1
69 1 2 1 1 16 CYS H . 16 . HN 1 1
70 1 1 1 1 20 CYS H . 20 . HN 1 1
70 1 2 1 1 20 CYS HB3 . 20 . HB1 1 1
71 1 1 1 1 9 CYS H . 9 . HN 1 1
71 1 2 1 1 9 CYS HB2 . 9 . HB2 1 1
72 1 1 1 1 9 CYS H . 9 . HN 1 1
72 1 2 1 1 9 CYS HB3 . 9 . HB1 1 1
73 1 1 1 1 4 CYS HA . 4 . HA 1 1
73 1 2 1 1 5 CYS H . 5 . HN 1 1
74 1 1 1 1 6 LYS H . 6 . HN 1 1
74 1 2 1 1 6 LYS QG . 6 . HG* 1 1
75 1 1 1 1 21 LYS H . 21 . HN 1 1
75 1 2 1 1 21 LYS QG . 21 . HG* 1 1
76 1 1 1 1 17 LYS H . 17 . HN 1 1
76 1 2 1 1 17 LYS HB2 . 17 . HB2 1 1
77 1 1 1 1 6 LYS H . 6 . HN 1 1
77 1 2 1 1 6 LYS HB3 . 6 . HB2 1 1
78 1 1 1 1 7 ASP H . 7 . HN 1 1
78 1 2 1 1 8 LYS H . 8 . HN 1 1
79 1 1 1 1 16 CYS H . 16 . HN 1 1
79 1 2 1 1 16 CYS HB3 . 16 . HB1 1 1
80 1 1 1 1 16 CYS HB2 . 16 . HB2 1 1
80 1 2 1 1 17 LYS H . 17 . HN 1 1
81 1 1 1 1 14 GLY HA3 . 14 . HA1 1 1
81 1 2 1 1 15 GLY H . 15 . HN 1 1
82 1 1 1 1 24 SER HB3 . 24 . HB1 1 1
82 1 2 1 1 25 CYS H . 25 . HN 1 1
83 1 1 1 1 22 CYS HB2 . 22 . HB2 1 1
83 1 2 1 1 24 SER H . 24 . HN 1 1
84 1 1 1 1 5 CYS QB . 5 . HB* 1 1
84 1 2 1 1 22 CYS H . 22 . HN 1 1
85 1 1 1 1 10 GLU H . 10 . HN 1 1
85 1 2 1 1 11 CYS HB3 . 11 . HB2 1 1
86 1 1 1 1 22 CYS HB3 . 22 . HB1 1 1
86 1 2 1 1 23 THR H . 23 . HN 1 1
87 1 1 1 1 21 LYS H . 21 . HN 1 1
87 1 2 1 1 22 CYS HB2 . 22 . HB2 1 1
88 1 1 1 1 17 LYS HB3 . 17 . HB1 1 1
88 1 2 1 1 20 CYS H . 20 . HN 1 1
89 1 1 1 1 22 CYS HB3 . 22 . HB1 1 1
89 1 2 1 1 24 SER H . 24 . HN 1 1
90 1 1 1 1 22 CYS HB2 . 22 . HB2 1 1
90 1 2 1 1 23 THR H . 23 . HN 1 1
91 1 1 1 1 19 GLY HA3 . 19 . HA1 1 1
91 1 2 1 1 20 CYS H . 20 . HN 1 1
92 1 1 1 1 21 LYS H . 21 . HN 1 1
92 1 2 1 1 22 CYS HA . 22 . HA 1 1
93 1 1 1 1 15 GLY HA2 . 15 . HA2 1 1
93 1 2 1 1 16 CYS H . 16 . HN 1 1
94 1 1 1 1 21 LYS QG . 21 . HG* 1 1
94 1 2 1 1 22 CYS H . 22 . HN 1 1
95 1 1 1 1 13 GLU QG . 13 . HG* 1 1
95 1 2 1 1 15 GLY H . 15 . HN 1 1
96 1 1 1 1 3 PRO HD3 . 3 . HD2 1 1
96 1 2 1 1 4 CYS H . 4 . HN 1 1
97 1 1 1 1 5 CYS HA . 5 . HA 1 1
97 1 2 1 1 8 LYS H . 8 . HN 1 1
98 1 1 1 1 17 LYS H . 17 . HN 1 1
98 1 2 1 1 20 CYS HB3 . 20 . HB1 1 1
99 1 1 1 1 17 LYS HB2 . 17 . HB2 1 1
99 1 2 1 1 18 THR H . 18 . HN 1 1
100 1 1 1 1 13 GLU HB2 . 13 . HB2 1 1
100 1 2 1 1 14 GLY H . 14 . HN 1 1
101 1 1 1 1 8 LYS H . 8 . HN 1 1
101 1 2 1 1 8 LYS HG2 . 8 . HG2 1 1
102 1 1 1 1 22 CYS HA . 22 . HA 1 1
102 1 2 1 1 24 SER H . 24 . HN 1 1
103 1 1 1 1 24 SER HB2 . 24 . HB2 1 1
103 1 2 1 1 25 CYS H . 25 . HN 1 1
104 1 1 1 1 11 CYS HB2 . 11 . HB1 1 1
104 1 2 1 1 12 ALA H . 12 . HN 1 1
105 1 1 1 1 6 LYS H . 6 . HN 1 1
105 1 2 1 1 8 LYS H . 8 . HN 1 1
106 1 1 1 1 10 GLU HA . 10 . HA 1 1
106 1 2 1 1 13 GLU H . 13 . HN 1 1
107 1 1 1 1 17 LYS H . 17 . HN 1 1
107 1 2 1 1 17 LYS QD . 17 . HD* 1 1
108 1 1 1 1 7 ASP HB2 . 7 . HB1 1 1
108 1 2 1 1 8 LYS H . 8 . HN 1 1
109 1 1 1 1 7 ASP HB3 . 7 . HB2 1 1
109 1 2 1 1 8 LYS H . 8 . HN 1 1
110 1 1 1 1 11 CYS HA . 11 . HA 1 1
110 1 2 1 1 15 GLY H . 15 . HN 1 1
111 1 1 1 1 19 GLY HA2 . 19 . HA2 1 1
111 1 2 1 1 20 CYS H . 20 . HN 1 1
112 1 1 1 1 7 ASP HA . 7 . HA 1 1
112 1 2 1 1 8 LYS H . 8 . HN 1 1
113 1 1 1 1 5 CYS H . 5 . HN 1 1
113 1 2 1 1 10 GLU HG3 . 10 . HG1 1 1
114 1 1 1 1 25 CYS HB2 . 25 . HB2 1 1
114 1 2 1 1 26 ARG H . 26 . HN 1 1
115 1 1 1 1 14 GLY HA2 . 14 . HA2 1 1
115 1 2 1 1 16 CYS H . 16 . HN 1 1
116 1 1 1 1 8 LYS HB3 . 8 . HB1 1 1
116 1 2 1 1 9 CYS H . 9 . HN 1 1
117 1 1 1 1 21 LYS HA . 21 . HA 1 1
117 1 2 1 1 22 CYS H . 22 . HN 1 1
118 1 1 1 1 12 ALA HA . 12 . HA 1 1
118 1 2 1 1 12 ALA MB . 12 . HB* 1 1
119 1 1 1 1 10 GLU H . 10 . HN 1 1
119 1 2 1 1 10 GLU HG3 . 10 . HG1 1 1
120 1 1 1 1 14 GLY H . 14 . HN 1 1
120 1 2 1 1 16 CYS H . 16 . HN 1 1
121 1 1 1 1 13 GLU HB2 . 13 . HB2 1 1
121 1 2 1 1 15 GLY H . 15 . HN 1 1
122 1 1 1 1 12 ALA HA . 12 . HA 1 1
122 1 2 1 1 13 GLU H . 13 . HN 1 1
123 1 1 1 1 20 CYS HA . 20 . HA 1 1
123 1 2 1 1 22 CYS H . 22 . HN 1 1
124 1 1 1 1 3 PRO HA . 3 . HA 1 1
124 1 2 1 1 4 CYS H . 4 . HN 1 1
125 1 1 1 1 25 CYS HB2 . 25 . HB2 1 1
125 1 2 1 1 26 ARG HG2 . 26 . HG1 1 1
126 1 1 1 1 24 SER HA . 24 . HA 1 1
126 1 2 1 1 25 CYS H . 25 . HN 1 1
127 1 1 1 1 21 LYS H . 21 . HN 1 1
127 1 2 1 1 21 LYS QD . 21 . HD* 1 1
128 1 1 1 1 5 CYS H . 5 . HN 1 1
128 1 2 1 1 10 GLU HG2 . 10 . HG2 1 1
129 1 1 1 1 16 CYS HB3 . 16 . HB1 1 1
129 1 2 1 1 18 THR H . 18 . HN 1 1
130 1 1 1 1 5 CYS QB . 5 . HB* 1 1
130 1 2 1 1 22 CYS HA . 22 . HA 1 1
131 1 1 1 1 25 CYS HA . 25 . HA 1 1
131 1 2 1 1 26 ARG HB3 . 26 . HB1 1 1
132 1 1 1 1 18 THR MG . 18 . HG2* 1 1
132 1 2 1 1 20 CYS H . 20 . HN 1 1
133 1 1 1 1 23 THR MG . 23 . HG2* 1 1
133 1 2 1 1 24 SER H . 24 . HN 1 1
134 1 1 1 1 5 CYS H . 5 . HN 1 1
134 1 2 1 1 6 LYS QG . 6 . HG* 1 1
135 1 1 1 1 5 CYS H . 5 . HN 1 1
135 1 2 1 1 6 LYS HB3 . 6 . HB2 1 1
136 1 1 1 1 5 CYS H . 5 . HN 1 1
136 1 2 1 1 6 LYS HA . 6 . HA 1 1
137 1 1 1 1 5 CYS H . 5 . HN 1 1
137 1 2 1 1 16 CYS HA . 16 . HA 1 1
138 1 1 1 1 21 LYS QD . 21 . HD* 1 1
138 1 2 1 1 22 CYS H . 22 . HN 1 1
139 1 1 1 1 21 LYS HB3 . 21 . HB1 1 1
139 1 2 1 1 22 CYS H . 22 . HN 1 1
140 1 1 1 1 3 PRO HD2 . 3 . HD1 1 1
140 1 2 1 1 22 CYS H . 22 . HN 1 1
141 1 1 1 1 23 THR H . 23 . HN 1 1
141 1 2 1 1 24 SER HB2 . 24 . HB2 1 1
142 1 1 1 1 12 ALA H . 12 . HN 1 1
142 1 2 1 1 13 GLU HB3 . 13 . HB1 1 1
143 1 1 1 1 10 GLU HG3 . 10 . HG1 1 1
143 1 2 1 1 12 ALA H . 12 . HN 1 1
144 1 1 1 1 8 LYS HG2 . 8 . HG2 1 1
144 1 2 1 1 9 CYS H . 9 . HN 1 1
145 1 1 1 1 8 LYS HG3 . 8 . HG1 1 1
145 1 2 1 1 9 CYS H . 9 . HN 1 1
146 1 1 1 1 10 GLU H . 10 . HN 1 1
146 1 2 1 1 11 CYS HB2 . 11 . HB1 1 1
147 1 1 1 1 5 CYS QB . 5 . HB* 1 1
147 1 2 1 1 10 GLU H . 10 . HN 1 1
148 1 1 1 1 6 LYS H . 6 . HN 1 1
148 1 2 1 1 7 ASP HB3 . 7 . HB2 1 1
149 1 1 1 1 4 CYS HB3 . 4 . HB1 1 1
149 1 2 1 1 6 LYS H . 6 . HN 1 1
150 1 1 1 1 5 CYS QB . 5 . HB* 1 1
150 1 2 1 1 6 LYS H . 6 . HN 1 1
151 1 1 1 1 26 ARG QD . 26 . HD* 1 1
151 1 2 1 1 27 CYS H . 27 . HN 1 1
152 1 1 1 1 26 ARG HB3 . 26 . HB1 1 1
152 1 2 1 1 27 CYS H . 27 . HN 1 1
153 1 1 1 1 26 ARG HG3 . 26 . HG2 1 1
153 1 2 1 1 27 CYS H . 27 . HN 1 1
154 1 1 1 1 11 CYS H . 11 . HN 1 1
154 1 2 1 1 25 CYS HB2 . 25 . HB2 1 1
155 1 1 1 1 11 CYS H . 11 . HN 1 1
155 1 2 1 1 25 CYS HB3 . 25 . HB1 1 1
156 1 1 1 1 11 CYS H . 11 . HN 1 1
156 1 2 1 1 12 ALA MB . 12 . HB* 1 1
157 1 1 1 1 12 ALA MB . 12 . HB* 1 1
157 1 2 1 1 14 GLY H . 14 . HN 1 1
158 1 1 1 1 13 GLU HB3 . 13 . HB1 1 1
158 1 2 1 1 14 GLY H . 14 . HN 1 1
159 1 1 1 1 13 GLU QG . 13 . HG* 1 1
159 1 2 1 1 14 GLY H . 14 . HN 1 1
160 1 1 1 1 14 GLY H . 14 . HN 1 1
160 1 2 1 1 15 GLY HA2 . 15 . HA2 1 1
161 1 1 1 1 8 LYS H . 8 . HN 1 1
161 1 2 1 1 8 LYS QD . 8 . HD* 1 1
162 1 1 1 1 8 LYS H . 8 . HN 1 1
162 1 2 1 1 9 CYS HB2 . 9 . HB2 1 1
163 1 1 1 1 5 CYS QB . 5 . HB* 1 1
163 1 2 1 1 8 LYS H . 8 . HN 1 1
164 1 1 1 1 11 CYS HB3 . 11 . HB2 1 1
164 1 2 1 1 13 GLU H . 13 . HN 1 1
165 1 1 1 1 6 LYS HA . 6 . HA 1 1
165 1 2 1 1 8 LYS H . 8 . HN 1 1
166 1 1 1 1 4 CYS H . 4 . HN 1 1
166 1 2 1 1 6 LYS QG . 6 . HG* 1 1
167 1 1 1 1 4 CYS H . 4 . HN 1 1
167 1 2 1 1 6 LYS HB3 . 6 . HB2 1 1
168 1 1 1 1 4 CYS H . 4 . HN 1 1
168 1 2 1 1 20 CYS HA . 20 . HA 1 1
169 1 1 1 1 23 THR MG . 23 . HG2* 1 1
169 1 2 1 1 25 CYS H . 25 . HN 1 1
170 1 1 1 1 22 CYS HB3 . 22 . HB1 1 1
170 1 2 1 1 25 CYS H . 25 . HN 1 1
171 1 1 1 1 22 CYS HA . 22 . HA 1 1
171 1 2 1 1 25 CYS H . 25 . HN 1 1
172 1 1 1 1 17 LYS HB2 . 17 . HB2 1 1
172 1 2 1 1 20 CYS H . 20 . HN 1 1
173 1 1 1 1 3 PRO HD2 . 3 . HD1 1 1
173 1 2 1 1 20 CYS H . 20 . HN 1 1
174 1 1 1 1 20 CYS H . 20 . HN 1 1
174 1 2 1 1 21 LYS H . 21 . HN 1 1
175 1 1 1 1 23 THR H . 23 . HN 1 1
175 1 2 1 1 25 CYS H . 25 . HN 1 1
176 1 1 1 1 25 CYS H . 25 . HN 1 1
176 1 2 1 1 26 ARG H . 26 . HN 1 1
177 1 1 1 1 4 CYS H . 4 . HN 1 1
177 1 2 1 1 6 LYS H . 6 . HN 1 1
178 1 1 1 1 4 CYS H . 4 . HN 1 1
178 1 2 1 1 17 LYS H . 17 . HN 1 1
179 1 1 1 1 4 CYS H . 4 . HN 1 1
179 1 2 1 1 21 LYS H . 21 . HN 1 1
180 1 1 1 1 4 CYS H . 4 . HN 1 1
180 1 2 1 1 5 CYS H . 5 . HN 1 1
181 1 1 1 1 5 CYS H . 5 . HN 1 1
181 1 2 1 1 8 LYS H . 8 . HN 1 1
182 1 1 1 1 13 GLU H . 13 . HN 1 1
182 1 2 1 1 15 GLY H . 15 . HN 1 1
183 1 1 1 1 12 ALA H . 12 . HN 1 1
183 1 2 1 1 14 GLY H . 14 . HN 1 1
184 1 1 1 1 18 THR H . 18 . HN 1 1
184 1 2 1 1 19 GLY H . 19 . HN 1 1
185 1 1 1 1 16 CYS H . 16 . HN 1 1
185 1 2 1 1 17 LYS H . 17 . HN 1 1
186 1 1 1 1 5 CYS H . 5 . HN 1 1
186 1 2 1 1 10 GLU H . 10 . HN 1 1
187 1 1 1 1 22 CYS H . 22 . HN 1 1
187 1 2 1 1 23 THR H . 23 . HN 1 1
188 1 1 1 1 5 CYS QB . 5 . HB* 1 1
188 1 2 1 1 21 LYS H . 21 . HN 1 1
189 1 1 1 1 11 CYS HA . 11 . HA 1 1
189 1 2 1 1 14 GLY H . 14 . HN 1 1
190 1 1 1 1 22 CYS HB2 . 22 . HB2 1 1
190 1 2 1 1 25 CYS H . 25 . HN 1 1
191 1 1 1 1 8 LYS HG2 . 8 . HG2 1 1
191 1 2 1 1 10 GLU HG3 . 10 . HG1 1 1
192 1 1 1 1 10 GLU HG3 . 10 . HG1 1 1
192 1 2 1 1 15 GLY HA2 . 15 . HA2 1 1
193 1 1 1 1 18 THR MG . 18 . HG2* 1 1
193 1 2 1 1 19 GLY HA2 . 19 . HA2 1 1
194 1 1 1 1 20 CYS H . 20 . HN 1 1
194 1 2 1 1 22 CYS H . 22 . HN 1 1
195 1 1 1 1 6 LYS HA . 6 . HA 1 1
195 1 2 1 1 7 ASP HB2 . 7 . HB1 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 1.8 2.7 1 1
2 1 . . . . . 2.7 1.8 2.7 1 1
3 1 . . . . . 2.7 1.8 2.7 1 1
4 1 . . . . . 2.7 1.8 2.7 1 1
5 1 . . . . . 2.7 1.8 2.7 1 1
6 1 . . . . . 2.7 1.8 2.7 1 1
7 1 . . . . . 2.7 1.8 2.7 1 1
8 1 . . . . . 2.7 1.8 2.7 1 1
9 1 . . . . . 2.7 1.8 2.7 1 1
10 1 . . . . . 2.7 1.8 2.7 1 1
11 1 . . . . . 2.7 1.8 2.7 1 1
12 1 . . . . . 3.2 1.6 3.2 1 1
13 1 . . . . . 2.7 1.8 2.7 1 1
14 1 . . . . . 3.2 1.8 3.2 1 1
15 1 . . . . . 2.7 1.8 2.7 1 1
16 1 . . . . . 2.7 1.8 2.7 1 1
17 1 . . . . . 2.7 1.8 2.7 1 1
18 1 . . . . . 2.7 1.8 2.7 1 1
19 1 . . . . . 2.7 1.8 2.7 1 1
20 1 . . . . . 2.7 1.8 2.7 1 1
21 1 . . . . . 3.2 1.6 3.2 1 1
22 1 . . . . . 2.7 1.8 2.7 1 1
23 1 . . . . . 2.7 1.8 2.7 1 1
24 1 . . . . . 2.7 1.8 2.7 1 1
25 1 . . . . . 2.7 1.8 2.7 1 1
26 1 . . . . . 2.7 1.8 2.7 1 1
27 1 . . . . . 3.6 1.8 3.6 1 1
28 1 . . . . . 3.6 1.8 3.6 1 1
29 1 . . . . . 3.6 1.8 3.6 1 1
30 1 . . . . . 3.6 1.8 3.6 1 1
31 1 . . . . . 4.3 1.8 4.3 1 1
32 1 . . . . . 3.6 1.8 3.6 1 1
33 1 . . . . . 3.6 1.8 3.6 1 1
34 1 . . . . . 3.6 1.8 3.6 1 1
35 1 . . . . . 3.6 1.8 3.6 1 1
36 1 . . . . . 3.6 1.8 3.6 1 1
37 1 . . . . . 3.6 1.8 3.6 1 1
38 1 . . . . . 3.6 1.8 3.6 1 1
39 1 . . . . . 3.6 1.8 3.6 1 1
40 1 . . . . . 4.1 1.8 4.1 1 1
41 1 . . . . . 3.6 1.8 3.6 1 1
42 1 . . . . . 3.6 1.8 3.6 1 1
43 1 . . . . . 3.6 1.8 3.6 1 1
44 1 . . . . . 3.6 1.8 3.6 1 1
45 1 . . . . . 4.1 1.8 4.1 1 1
46 1 . . . . . 3.6 1.8 3.6 1 1
47 1 . . . . . 3.6 1.8 3.6 1 1
48 1 . . . . . 3.6 1.8 3.6 1 1
49 1 . . . . . 3.6 1.8 3.6 1 1
50 1 . . . . . 3.6 1.8 3.6 1 1
51 1 . . . . . 3.6 1.8 3.6 1 1
52 1 . . . . . 3.6 1.8 3.6 1 1
53 1 . . . . . 3.6 1.8 3.6 1 1
54 1 . . . . . 3.6 1.8 3.6 1 1
55 1 . . . . . 3.6 1.8 3.6 1 1
56 1 . . . . . 3.6 1.8 3.6 1 1
57 1 . . . . . 3.6 1.8 3.6 1 1
58 1 . . . . . 3.6 1.8 3.6 1 1
59 1 . . . . . 3.6 1.8 3.6 1 1
60 1 . . . . . 3.6 1.8 3.6 1 1
61 1 . . . . . 3.6 1.8 3.6 1 1
62 1 . . . . . 3.6 1.8 3.6 1 1
63 1 . . . . . 3.6 1.8 3.6 1 1
64 1 . . . . . 3.6 1.8 3.6 1 1
65 1 . . . . . 3.6 1.8 3.6 1 1
66 1 . . . . . 4.1 1.8 4.1 1 1
67 1 . . . . . 3.6 1.8 3.6 1 1
68 1 . . . . . 3.6 1.8 3.6 1 1
69 1 . . . . . 3.6 1.8 3.6 1 1
70 1 . . . . . 3.6 1.8 3.6 1 1
71 1 . . . . . 3.6 1.8 3.6 1 1
72 1 . . . . . 3.6 1.8 3.6 1 1
73 1 . . . . . 3.6 1.8 3.6 1 1
74 1 . . . . . 3.6 1.8 3.6 1 1
75 1 . . . . . 4.3 1.8 4.3 1 1
76 1 . . . . . 3.6 1.1 3.6 1 1
77 1 . . . . . 3.6 1.8 3.6 1 1
78 1 . . . . . 3.6 1.8 3.6 1 1
79 1 . . . . . 3.6 1.8 3.6 1 1
80 1 . . . . . 3.6 1.8 3.6 1 1
81 1 . . . . . 4.5 1.8 4.5 1 1
82 1 . . . . . 4.5 1.8 4.5 1 1
83 1 . . . . . 4.5 1.8 4.5 1 1
84 1 . . . . . 4.5 1.0 4.5 1 1
85 1 . . . . . 4.5 1.8 4.5 1 1
86 1 . . . . . 4.5 1.8 4.5 1 1
87 1 . . . . . 4.5 1.8 4.5 1 1
88 1 . . . . . 4.5 1.8 4.5 1 1
89 1 . . . . . 4.5 1.8 4.5 1 1
90 1 . . . . . 4.5 1.8 4.5 1 1
91 1 . . . . . 4.5 1.8 4.5 1 1
92 1 . . . . . 4.5 1.8 4.5 1 1
93 1 . . . . . 4.5 1.8 4.5 1 1
94 1 . . . . . 4.5 1.8 4.5 1 1
95 1 . . . . . 4.5 1.8 4.5 1 1
96 1 . . . . . 4.5 1.8 4.5 1 1
97 1 . . . . . 4.5 1.8 4.5 1 1
98 1 . . . . . 4.5 1.8 4.5 1 1
99 1 . . . . . 4.5 1.0 4.5 1 1
100 1 . . . . . 4.5 1.8 4.5 1 1
101 1 . . . . . 4.5 1.8 4.5 1 1
102 1 . . . . . 4.5 1.8 4.5 1 1
103 1 . . . . . 4.5 1.8 4.5 1 1
104 1 . . . . . 4.5 1.8 4.5 1 1
105 1 . . . . . 4.5 1.8 4.5 1 1
106 1 . . . . . 4.5 1.8 4.5 1 1
107 1 . . . . . 4.5 1.8 4.5 1 1
108 1 . . . . . 4.5 1.8 4.5 1 1
109 1 . . . . . 4.5 1.8 4.5 1 1
110 1 . . . . . 4.5 1.8 4.5 1 1
111 1 . . . . . 4.5 1.8 4.5 1 1
112 1 . . . . . 4.5 1.8 4.5 1 1
113 1 . . . . . 4.5 1.8 4.5 1 1
114 1 . . . . . 4.5 1.8 4.5 1 1
115 1 . . . . . 4.5 1.8 4.5 1 1
116 1 . . . . . 4.5 1.8 4.5 1 1
117 1 . . . . . 4.5 1.8 4.5 1 1
118 1 . . . . . 5.0 2.3 5.0 1 1
119 1 . . . . . 4.5 1.8 4.5 1 1
120 1 . . . . . 4.5 1.8 4.5 1 1
121 1 . . . . . 4.5 1.8 4.5 1 1
122 1 . . . . . 4.5 1.8 4.5 1 1
123 1 . . . . . 4.5 1.8 4.5 1 1
124 1 . . . . . 4.5 1.8 4.5 1 1
125 1 . . . . . 4.5 1.8 4.5 1 1
126 1 . . . . . 4.5 1.8 4.5 1 1
127 1 . . . . . 4.5 1.8 4.5 1 1
128 1 . . . . . 4.5 1.8 4.5 1 1
129 1 . . . . . 4.5 1.8 4.5 1 1
130 1 . . . . . 4.5 1.8 4.5 1 1
131 1 . . . . . 4.5 1.8 4.5 1 1
132 1 . . . . . 6.3 1.8 6.3 1 1
133 1 . . . . . 6.3 1.8 6.3 1 1
134 1 . . . . . 5.8 1.8 5.8 1 1
135 1 . . . . . 5.8 1.8 5.8 1 1
136 1 . . . . . 5.8 1.8 5.8 1 1
137 1 . . . . . 5.8 1.8 5.8 1 1
138 1 . . . . . 5.8 1.8 5.8 1 1
139 1 . . . . . 5.8 1.8 5.8 1 1
140 1 . . . . . 5.8 1.8 5.8 1 1
141 1 . . . . . 5.8 1.8 5.8 1 1
142 1 . . . . . 5.8 1.8 5.8 1 1
143 1 . . . . . 5.8 1.8 5.8 1 1
144 1 . . . . . 5.8 1.8 5.8 1 1
145 1 . . . . . 5.8 1.8 5.8 1 1
146 1 . . . . . 5.8 1.8 5.8 1 1
147 1 . . . . . 5.8 1.8 5.8 1 1
148 1 . . . . . 5.8 1.8 5.8 1 1
149 1 . . . . . 5.8 1.8 5.8 1 1
150 1 . . . . . 5.8 1.8 5.8 1 1
151 1 . . . . . 5.8 1.8 5.8 1 1
152 1 . . . . . 5.8 1.8 5.8 1 1
153 1 . . . . . 5.8 1.8 5.8 1 1
154 1 . . . . . 5.8 1.8 5.8 1 1
155 1 . . . . . 5.8 1.8 5.8 1 1
156 1 . . . . . 6.3 1.8 6.3 1 1
157 1 . . . . . 6.3 1.8 6.3 1 1
158 1 . . . . . 5.8 1.8 5.8 1 1
159 1 . . . . . 5.8 1.8 5.8 1 1
160 1 . . . . . 5.8 1.8 5.8 1 1
161 1 . . . . . 5.8 1.8 5.8 1 1
162 1 . . . . . 5.8 1.8 5.8 1 1
163 1 . . . . . 5.8 1.8 5.8 1 1
164 1 . . . . . 5.8 1.8 5.8 1 1
165 1 . . . . . 5.8 1.8 5.8 1 1
166 1 . . . . . 5.8 1.8 5.8 1 1
167 1 . . . . . 5.8 1.8 5.8 1 1
168 1 . . . . . 5.8 1.8 5.8 1 1
169 1 . . . . . 6.3 1.8 6.3 1 1
170 1 . . . . . 5.8 1.8 5.8 1 1
171 1 . . . . . 5.8 1.8 5.8 1 1
172 1 . . . . . 5.8 1.8 5.8 1 1
173 1 . . . . . 5.8 1.8 5.8 1 1
174 1 . . . . . 5.8 1.8 5.8 1 1
175 1 . . . . . 5.8 1.8 5.8 1 1
176 1 . . . . . 5.8 1.8 5.8 1 1
177 1 . . . . . 5.8 1.8 5.8 1 1
178 1 . . . . . 5.8 1.8 5.8 1 1
179 1 . . . . . 5.8 1.8 5.8 1 1
180 1 . . . . . 5.8 1.8 5.8 1 1
181 1 . . . . . 5.8 1.8 5.8 1 1
182 1 . . . . . 5.8 1.8 5.8 1 1
183 1 . . . . . 5.8 1.8 5.8 1 1
184 1 . . . . . 5.8 1.8 5.8 1 1
185 1 . . . . . 5.8 1.8 5.8 1 1
186 1 . . . . . 5.8 1.8 5.8 1 1
187 1 . . . . . 5.8 1.8 5.8 1 1
188 1 . . . . . 5.8 1.8 5.8 1 1
189 1 . . . . . 5.8 1.8 5.8 1 1
190 1 . . . . . 5.8 1.8 5.8 1 1
191 1 . . . . . 5.8 1.8 5.8 1 1
192 1 . . . . . 5.8 1.8 5.8 1 1
193 1 . . . . . 6.3 1.8 6.3 1 1
194 1 . . . . . 5.8 1.8 5.8 1 1
195 1 . . . . . 5.8 1.8 5.8 1 1
stop_
save_
save_CNS/XPLOR_distance_constraints_5_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . 1 2
2 1 . . . 1 2
3 1 . . . 1 2
4 1 . . . 1 2
5 1 . . . 1 2
6 1 . . . 1 2
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 5 CYS SG . 5 . SG 1 2
1 1 2 1 1 10 GLU H . 10 . HN 1 2
2 1 1 1 1 5 CYS SG . 5 . SG 1 2
2 1 2 1 1 10 GLU N . 10 . N 1 2
3 1 1 1 1 22 CYS SG . 22 . SG 1 2
3 1 2 1 1 24 SER H . 24 . HN 1 2
4 1 1 1 1 22 CYS SG . 22 . SG 1 2
4 1 2 1 1 24 SER N . 24 . N 1 2
5 1 1 1 1 20 CYS SG . 20 . SG 1 2
5 1 2 1 1 22 CYS H . 22 . HN 1 2
6 1 1 1 1 20 CYS SG . 20 . SG 1 2
6 1 2 1 1 22 CYS N . 22 . N 1 2
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.7 0.0 3.0 1 2
2 1 . . . . . 3.6 0.0 3.9 1 2
3 1 . . . . . 2.7 0.0 3.0 1 2
4 1 . . . . . 3.6 0.0 3.9 1 2
5 1 . . . . . 2.7 0.0 3.0 1 2
6 1 . . . . . 3.6 0.0 3.9 1 2
stop_
save_
save_CNS/XPLOR_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 6 LYS C 1 1 7 ASP N 1 1 7 ASP CA 1 1 7 ASP C -150.0 -89.99999 . 6 . C . 7 . N . 7 . CA . 7 . C 1 1
2 . 1 1 7 ASP C 1 1 8 LYS N 1 1 8 LYS CA 1 1 8 LYS C -160.0 -80.0 . 7 . C . 8 . N . 8 . CA . 8 . C 1 1
3 . 1 1 9 CYS C 1 1 10 GLU N 1 1 10 GLU CA 1 1 10 GLU C -150.0 -89.99999 . 9 . C . 10 . N . 10 . CA . 10 . C 1 1
4 . 1 1 11 CYS C 1 1 12 ALA N 1 1 12 ALA CA 1 1 12 ALA C -160.0 -80.0 . 11 . C . 12 . N . 12 . CA . 12 . C 1 1
5 . 1 1 12 ALA C 1 1 13 GLU N 1 1 13 GLU CA 1 1 13 GLU C -160.0 -80.0 . 12 . C . 13 . N . 13 . CA . 13 . C 1 1
6 . 1 1 16 CYS C 1 1 17 LYS N 1 1 17 LYS CA 1 1 17 LYS C -160.0 -80.0 . 16 . C . 17 . N . 17 . CA . 17 . C 1 1
7 . 1 1 19 GLY C 1 1 20 CYS N 1 1 20 CYS CA 1 1 20 CYS C -89.99999 -30.0 . 19 . C . 20 . N . 20 . CA . 20 . C 1 1
8 . 1 1 20 CYS C 1 1 21 LYS N 1 1 21 LYS CA 1 1 21 LYS C -150.0 -89.99999 . 20 . C . 21 . N . 21 . CA . 21 . C 1 1
9 . 1 1 22 CYS C 1 1 23 THR N 1 1 23 THR CA 1 1 23 THR C -160.0 -80.0 . 22 . C . 23 . N . 23 . CA . 23 . C 1 1
10 . 1 1 23 THR C 1 1 24 SER N 1 1 24 SER CA 1 1 24 SER C -160.0 -80.0 . 23 . C . 24 . N . 24 . CA . 24 . C 1 1
11 . 1 1 24 SER C 1 1 25 CYS N 1 1 25 CYS CA 1 1 25 CYS C -160.0 -80.0 . 24 . C . 25 . N . 25 . CA . 25 . C 1 1
12 . 1 1 25 CYS C 1 1 26 ARG N 1 1 26 ARG CA 1 1 26 ARG C -160.0 -80.0 . 25 . C . 26 . N . 26 . CA . 26 . C 1 1
13 . 1 1 26 ARG C 1 1 27 CYS N 1 1 27 CYS CA 1 1 27 CYS C -160.0 -80.0 . 26 . C . 27 . N . 27 . CA . 27 . C 1 1
14 . 1 1 4 CYS N 1 1 4 CYS CA 1 1 4 CYS CB 1 1 4 CYS SG 30.0 89.99999 . 4 . N . 4 . CA . 4 . CB . 4 . SG 1 1
15 . 1 1 7 ASP N 1 1 7 ASP CA 1 1 7 ASP CB 1 1 7 ASP CG -89.99999 -30.0 . 7 . N . 7 . CA . 7 . CB . 7 . CG 1 1
16 . 1 1 9 CYS N 1 1 9 CYS CA 1 1 9 CYS CB 1 1 9 CYS SG 150.0 210.0 . 9 . N . 9 . CA . 9 . CB . 9 . SG 1 1
17 . 1 1 11 CYS N 1 1 11 CYS CA 1 1 11 CYS CB 1 1 11 CYS SG 150.0 210.0 . 11 . N . 11 . CA . 11 . CB . 11 . SG 1 1
18 . 1 1 16 CYS N 1 1 16 CYS CA 1 1 16 CYS CB 1 1 16 CYS SG -89.99999 -30.0 . 16 . N . 16 . CA . 16 . CB . 16 . SG 1 1
19 . 1 1 20 CYS N 1 1 20 CYS CA 1 1 20 CYS CB 1 1 20 CYS SG 150.0 210.0 . 20 . N . 20 . CA . 20 . CB . 20 . SG 1 1
20 . 1 1 22 CYS N 1 1 22 CYS CA 1 1 22 CYS CB 1 1 22 CYS SG 150.0 210.0 . 22 . N . 22 . CA . 22 . CB . 22 . SG 1 1
21 . 1 1 24 SER N 1 1 24 SER CA 1 1 24 SER CB 1 1 24 SER OG -89.99999 -30.0 . 24 . N . 24 . CA . 24 . CB . 24 . OG 1 1
22 . 1 1 25 CYS N 1 1 25 CYS CA 1 1 25 CYS CB 1 1 25 CYS SG 30.0 89.99999 . 25 . N . 25 . CA . 25 . CB . 25 . SG 1 1
23 . 1 1 27 CYS N 1 1 27 CYS CA 1 1 27 CYS CB 1 1 27 CYS SG 150.0 210.0 . 27 . N . 27 . CA . 27 . CB . 27 . SG 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 PRO C C 12.962 0.214 7.332 1.00 . A A . 1 PRO C 1 1
1 2 1 1 1 PRO CA C 12.692 0.310 8.835 1.00 . A A . 1 PRO CA 1 1
1 3 1 1 1 PRO CB C 13.074 -1.005 9.513 1.00 . A A . 1 PRO CB 1 1
1 4 1 1 1 PRO CD C 10.682 -0.576 9.880 1.00 . A A . 1 PRO CD 1 1
1 5 1 1 1 PRO CG C 11.815 -1.559 10.168 1.00 . A A . 1 PRO CG 1 1
1 6 1 1 1 PRO H3 H 10.737 0.601 8.160 1.00 . A A . 1 PRO H3 1 1
1 7 1 1 1 PRO HA H 13.270 1.117 9.259 1.00 . A A . 1 PRO HA 1 1
1 8 1 1 1 PRO HB2 H 13.444 -1.704 8.777 1.00 . A A . 1 PRO HB2 1 1
1 9 1 1 1 PRO HB3 H 13.830 -0.826 10.263 1.00 . A A . 1 PRO HB3 1 1
1 10 1 1 1 PRO HD2 H 9.900 -1.073 9.326 1.00 . A A . 1 PRO HD2 1 1
1 11 1 1 1 PRO HD3 H 10.284 -0.196 10.810 1.00 . A A . 1 PRO HD3 1 1
1 12 1 1 1 PRO HG2 H 11.578 -2.526 9.749 1.00 . A A . 1 PRO HG2 1 1
1 13 1 1 1 PRO HG3 H 11.964 -1.647 11.234 1.00 . A A . 1 PRO HG3 1 1
1 14 1 1 1 PRO N N 11.235 0.553 9.071 1.00 . A A . 1 PRO N 1 1
1 15 1 1 1 PRO O O 12.094 -0.136 6.557 1.00 . A A . 1 PRO O 1 1
1 16 1 1 2 GLY C C 13.540 1.370 4.681 1.00 . A A . 2 GLY C 1 1
1 17 1 1 2 GLY CA C 14.482 0.449 5.461 1.00 . A A . 2 GLY CA 1 1
1 18 1 1 2 GLY H H 14.845 0.802 7.555 1.00 . A A . 2 GLY H 1 1
1 19 1 1 2 GLY HA2 H 15.503 0.762 5.303 1.00 . A A . 2 GLY HA2 1 1
1 20 1 1 2 GLY HA3 H 14.360 -0.567 5.116 1.00 . A A . 2 GLY HA3 1 1
1 21 1 1 2 GLY N N 14.159 0.522 6.914 1.00 . A A . 2 GLY N 1 1
1 22 1 1 2 GLY O O 12.477 0.956 4.264 1.00 . A A . 2 GLY O 1 1
1 23 1 1 3 PRO C C 13.391 3.479 2.270 1.00 . A A . 3 PRO C 1 1
1 24 1 1 3 PRO CA C 13.181 3.616 3.783 1.00 . A A . 3 PRO CA 1 1
1 25 1 1 3 PRO CB C 13.773 4.936 4.282 1.00 . A A . 3 PRO CB 1 1
1 26 1 1 3 PRO CD C 15.254 3.090 5.033 1.00 . A A . 3 PRO CD 1 1
1 27 1 1 3 PRO CG C 15.201 4.611 4.791 1.00 . A A . 3 PRO CG 1 1
1 28 1 1 3 PRO HA H 12.136 3.557 4.037 1.00 . A A . 3 PRO HA 1 1
1 29 1 1 3 PRO HB2 H 13.822 5.649 3.472 1.00 . A A . 3 PRO HB2 1 1
1 30 1 1 3 PRO HB3 H 13.173 5.330 5.088 1.00 . A A . 3 PRO HB3 1 1
1 31 1 1 3 PRO HD2 H 16.080 2.648 4.487 1.00 . A A . 3 PRO HD2 1 1
1 32 1 1 3 PRO HD3 H 15.340 2.877 6.088 1.00 . A A . 3 PRO HD3 1 1
1 33 1 1 3 PRO HG2 H 15.932 4.892 4.046 1.00 . A A . 3 PRO HG2 1 1
1 34 1 1 3 PRO HG3 H 15.393 5.139 5.713 1.00 . A A . 3 PRO HG3 1 1
1 35 1 1 3 PRO N N 13.962 2.598 4.510 1.00 . A A . 3 PRO N 1 1
1 36 1 1 3 PRO O O 13.305 4.442 1.534 1.00 . A A . 3 PRO O 1 1
1 37 1 1 4 CYS C C 14.112 0.635 0.041 1.00 . A A . 4 CYS C 1 1
1 38 1 1 4 CYS CA C 13.926 2.112 0.341 1.00 . A A . 4 CYS CA 1 1
1 39 1 1 4 CYS CB C 15.220 2.825 -0.051 1.00 . A A . 4 CYS CB 1 1
1 40 1 1 4 CYS H H 13.771 1.537 2.407 1.00 . A A . 4 CYS H 1 1
1 41 1 1 4 CYS HA H 13.100 2.509 -0.228 1.00 . A A . 4 CYS HA 1 1
1 42 1 1 4 CYS HB2 H 15.626 2.376 -0.945 1.00 . A A . 4 CYS HB2 1 1
1 43 1 1 4 CYS HB3 H 15.019 3.871 -0.228 1.00 . A A . 4 CYS HB3 1 1
1 44 1 1 4 CYS N N 13.686 2.298 1.801 1.00 . A A . 4 CYS N 1 1
1 45 1 1 4 CYS O O 13.952 -0.214 0.895 1.00 . A A . 4 CYS O 1 1
1 46 1 1 4 CYS SG S 16.402 2.654 1.308 1.00 . A A . 4 CYS SG 1 1
1 47 1 1 5 CYS C C 13.691 -1.989 -0.919 1.00 . A A . 5 CYS C 1 1
1 48 1 1 5 CYS CA C 14.747 -1.074 -1.539 1.00 . A A . 5 CYS CA 1 1
1 49 1 1 5 CYS CB C 16.136 -1.452 -1.036 1.00 . A A . 5 CYS CB 1 1
1 50 1 1 5 CYS H H 14.644 1.048 -1.820 1.00 . A A . 5 CYS H 1 1
1 51 1 1 5 CYS HA H 14.719 -1.170 -2.614 1.00 . A A . 5 CYS HA 1 1
1 52 1 1 5 CYS HB2 H 16.167 -1.392 0.042 1.00 . A A . 5 CYS HB2 1 1
1 53 1 1 5 CYS HB3 H 16.367 -2.455 -1.356 1.00 . A A . 5 CYS HB3 1 1
1 54 1 1 5 CYS N N 14.494 0.335 -1.165 1.00 . A A . 5 CYS N 1 1
1 55 1 1 5 CYS O O 13.940 -3.146 -0.648 1.00 . A A . 5 CYS O 1 1
1 56 1 1 5 CYS SG S 17.339 -0.305 -1.753 1.00 . A A . 5 CYS SG 1 1
1 57 1 1 6 LYS C C 10.794 -3.158 -1.235 1.00 . A A . 6 LYS C 1 1
1 58 1 1 6 LYS CA C 11.435 -2.331 -0.120 1.00 . A A . 6 LYS CA 1 1
1 59 1 1 6 LYS CB C 10.376 -1.439 0.531 1.00 . A A . 6 LYS CB 1 1
1 60 1 1 6 LYS CD C 8.547 -0.045 -0.446 1.00 . A A . 6 LYS CD 1 1
1 61 1 1 6 LYS CE C 8.184 1.205 0.357 1.00 . A A . 6 LYS CE 1 1
1 62 1 1 6 LYS CG C 10.061 -0.262 -0.394 1.00 . A A . 6 LYS CG 1 1
1 63 1 1 6 LYS H H 12.323 -0.551 -0.942 1.00 . A A . 6 LYS H 1 1
1 64 1 1 6 LYS HA H 11.860 -2.991 0.622 1.00 . A A . 6 LYS HA 1 1
1 65 1 1 6 LYS HB2 H 9.477 -2.013 0.702 1.00 . A A . 6 LYS HB2 1 1
1 66 1 1 6 LYS HB3 H 10.749 -1.066 1.474 1.00 . A A . 6 LYS HB3 1 1
1 67 1 1 6 LYS HD2 H 8.237 0.084 -1.473 1.00 . A A . 6 LYS HD2 1 1
1 68 1 1 6 LYS HD3 H 8.046 -0.903 -0.024 1.00 . A A . 6 LYS HD3 1 1
1 69 1 1 6 LYS HE2 H 7.110 1.318 0.380 1.00 . A A . 6 LYS HE2 1 1
1 70 1 1 6 LYS HE3 H 8.557 1.106 1.366 1.00 . A A . 6 LYS HE3 1 1
1 71 1 1 6 LYS HG2 H 10.540 0.630 -0.018 1.00 . A A . 6 LYS HG2 1 1
1 72 1 1 6 LYS HG3 H 10.428 -0.477 -1.387 1.00 . A A . 6 LYS HG3 1 1
1 73 1 1 6 LYS HZ1 H 8.069 3.133 -0.421 1.00 . A A . 6 LYS HZ1 1 1
1 74 1 1 6 LYS HZ2 H 9.199 2.135 -1.205 1.00 . A A . 6 LYS HZ2 1 1
1 75 1 1 6 LYS HZ3 H 9.549 2.777 0.328 1.00 . A A . 6 LYS HZ3 1 1
1 76 1 1 6 LYS N N 12.508 -1.484 -0.706 1.00 . A A . 6 LYS N 1 1
1 77 1 1 6 LYS NZ N 8.796 2.403 -0.283 1.00 . A A . 6 LYS NZ 1 1
1 78 1 1 6 LYS O O 10.039 -4.077 -0.986 1.00 . A A . 6 LYS O 1 1
1 79 1 1 7 ASP C C 11.599 -3.948 -4.609 1.00 . A A . 7 ASP C 1 1
1 80 1 1 7 ASP CA C 10.502 -3.594 -3.601 1.00 . A A . 7 ASP CA 1 1
1 81 1 1 7 ASP CB C 9.441 -2.732 -4.285 1.00 . A A . 7 ASP CB 1 1
1 82 1 1 7 ASP CG C 8.079 -2.988 -3.639 1.00 . A A . 7 ASP CG 1 1
1 83 1 1 7 ASP H H 11.698 -2.089 -2.644 1.00 . A A . 7 ASP H 1 1
1 84 1 1 7 ASP HA H 10.045 -4.500 -3.231 1.00 . A A . 7 ASP HA 1 1
1 85 1 1 7 ASP HB2 H 9.701 -1.689 -4.175 1.00 . A A . 7 ASP HB2 1 1
1 86 1 1 7 ASP HB3 H 9.398 -2.982 -5.332 1.00 . A A . 7 ASP HB3 1 1
1 87 1 1 7 ASP N N 11.090 -2.835 -2.466 1.00 . A A . 7 ASP N 1 1
1 88 1 1 7 ASP O O 11.572 -4.996 -5.224 1.00 . A A . 7 ASP O 1 1
1 89 1 1 7 ASP OD1 O 8.027 -3.064 -2.422 1.00 . A A . 7 ASP OD1 1 1
1 90 1 1 7 ASP OD2 O 7.110 -3.105 -4.371 1.00 . A A . 7 ASP OD2 1 1
1 91 1 1 8 LYS C C 15.015 -3.022 -5.157 1.00 . A A . 8 LYS C 1 1
1 92 1 1 8 LYS CA C 13.651 -3.382 -5.766 1.00 . A A . 8 LYS CA 1 1
1 93 1 1 8 LYS CB C 13.420 -2.575 -7.046 1.00 . A A . 8 LYS CB 1 1
1 94 1 1 8 LYS CD C 11.354 -1.175 -6.911 1.00 . A A . 8 LYS CD 1 1
1 95 1 1 8 LYS CE C 10.975 0.069 -7.717 1.00 . A A . 8 LYS CE 1 1
1 96 1 1 8 LYS CG C 12.868 -1.194 -6.685 1.00 . A A . 8 LYS CG 1 1
1 97 1 1 8 LYS H H 12.569 -2.242 -4.290 1.00 . A A . 8 LYS H 1 1
1 98 1 1 8 LYS HA H 13.636 -4.436 -6.003 1.00 . A A . 8 LYS HA 1 1
1 99 1 1 8 LYS HB2 H 14.355 -2.461 -7.574 1.00 . A A . 8 LYS HB2 1 1
1 100 1 1 8 LYS HB3 H 12.712 -3.093 -7.675 1.00 . A A . 8 LYS HB3 1 1
1 101 1 1 8 LYS HD2 H 11.061 -2.060 -7.456 1.00 . A A . 8 LYS HD2 1 1
1 102 1 1 8 LYS HD3 H 10.848 -1.155 -5.958 1.00 . A A . 8 LYS HD3 1 1
1 103 1 1 8 LYS HE2 H 11.472 0.933 -7.300 1.00 . A A . 8 LYS HE2 1 1
1 104 1 1 8 LYS HE3 H 11.279 -0.060 -8.745 1.00 . A A . 8 LYS HE3 1 1
1 105 1 1 8 LYS HG2 H 13.079 -0.982 -5.648 1.00 . A A . 8 LYS HG2 1 1
1 106 1 1 8 LYS HG3 H 13.334 -0.446 -7.308 1.00 . A A . 8 LYS HG3 1 1
1 107 1 1 8 LYS HZ1 H 9.158 0.612 -8.576 1.00 . A A . 8 LYS HZ1 1 1
1 108 1 1 8 LYS HZ2 H 9.274 0.968 -6.919 1.00 . A A . 8 LYS HZ2 1 1
1 109 1 1 8 LYS HZ3 H 9.036 -0.634 -7.432 1.00 . A A . 8 LYS HZ3 1 1
1 110 1 1 8 LYS N N 12.563 -3.084 -4.791 1.00 . A A . 8 LYS N 1 1
1 111 1 1 8 LYS NZ N 9.499 0.269 -7.657 1.00 . A A . 8 LYS NZ 1 1
1 112 1 1 8 LYS O O 15.535 -3.741 -4.328 1.00 . A A . 8 LYS O 1 1
1 113 1 1 9 CYS C C 17.428 -0.274 -5.726 1.00 . A A . 9 CYS C 1 1
1 114 1 1 9 CYS CA C 16.924 -1.532 -5.002 1.00 . A A . 9 CYS CA 1 1
1 115 1 1 9 CYS CB C 17.909 -2.690 -5.198 1.00 . A A . 9 CYS CB 1 1
1 116 1 1 9 CYS H H 15.174 -1.352 -6.223 1.00 . A A . 9 CYS H 1 1
1 117 1 1 9 CYS HA H 16.816 -1.323 -3.955 1.00 . A A . 9 CYS HA 1 1
1 118 1 1 9 CYS HB2 H 17.592 -3.532 -4.603 1.00 . A A . 9 CYS HB2 1 1
1 119 1 1 9 CYS HB3 H 17.923 -2.974 -6.240 1.00 . A A . 9 CYS HB3 1 1
1 120 1 1 9 CYS N N 15.600 -1.921 -5.559 1.00 . A A . 9 CYS N 1 1
1 121 1 1 9 CYS O O 17.126 -0.052 -6.881 1.00 . A A . 9 CYS O 1 1
1 122 1 1 9 CYS SG S 19.573 -2.189 -4.691 1.00 . A A . 9 CYS SG 1 1
1 123 1 1 10 GLU C C 20.155 2.028 -5.324 1.00 . A A . 10 GLU C 1 1
1 124 1 1 10 GLU CA C 18.689 1.807 -5.702 1.00 . A A . 10 GLU CA 1 1
1 125 1 1 10 GLU CB C 17.855 2.998 -5.224 1.00 . A A . 10 GLU CB 1 1
1 126 1 1 10 GLU CD C 15.880 3.793 -6.531 1.00 . A A . 10 GLU CD 1 1
1 127 1 1 10 GLU CG C 16.379 2.744 -5.535 1.00 . A A . 10 GLU CG 1 1
1 128 1 1 10 GLU H H 18.410 0.368 -4.118 1.00 . A A . 10 GLU H 1 1
1 129 1 1 10 GLU HA H 18.606 1.721 -6.774 1.00 . A A . 10 GLU HA 1 1
1 130 1 1 10 GLU HB2 H 17.981 3.121 -4.159 1.00 . A A . 10 GLU HB2 1 1
1 131 1 1 10 GLU HB3 H 18.182 3.893 -5.731 1.00 . A A . 10 GLU HB3 1 1
1 132 1 1 10 GLU HG2 H 16.266 1.758 -5.963 1.00 . A A . 10 GLU HG2 1 1
1 133 1 1 10 GLU HG3 H 15.803 2.808 -4.624 1.00 . A A . 10 GLU HG3 1 1
1 134 1 1 10 GLU N N 18.183 0.559 -5.052 1.00 . A A . 10 GLU N 1 1
1 135 1 1 10 GLU O O 21.052 1.748 -6.094 1.00 . A A . 10 GLU O 1 1
1 136 1 1 10 GLU OE1 O 16.269 3.718 -7.685 1.00 . A A . 10 GLU OE1 1 1
1 137 1 1 10 GLU OE2 O 15.117 4.653 -6.122 1.00 . A A . 10 GLU OE2 1 1
1 138 1 1 11 CYS C C 22.583 3.517 -4.763 1.00 . A A . 11 CYS C 1 1
1 139 1 1 11 CYS CA C 21.811 2.731 -3.706 1.00 . A A . 11 CYS CA 1 1
1 140 1 1 11 CYS CB C 22.445 1.376 -3.558 1.00 . A A . 11 CYS CB 1 1
1 141 1 1 11 CYS H H 19.682 2.709 -3.527 1.00 . A A . 11 CYS H 1 1
1 142 1 1 11 CYS HA H 21.834 3.252 -2.762 1.00 . A A . 11 CYS HA 1 1
1 143 1 1 11 CYS HB2 H 21.679 0.664 -3.286 1.00 . A A . 11 CYS HB2 1 1
1 144 1 1 11 CYS HB3 H 22.874 1.101 -4.502 1.00 . A A . 11 CYS HB3 1 1
1 145 1 1 11 CYS N N 20.408 2.513 -4.138 1.00 . A A . 11 CYS N 1 1
1 146 1 1 11 CYS O O 23.798 3.505 -4.793 1.00 . A A . 11 CYS O 1 1
1 147 1 1 11 CYS SG S 23.716 1.426 -2.272 1.00 . A A . 11 CYS SG 1 1
1 148 1 1 12 ALA C C 22.212 6.432 -6.609 1.00 . A A . 12 ALA C 1 1
1 149 1 1 12 ALA CA C 22.608 4.960 -6.695 1.00 . A A . 12 ALA CA 1 1
1 150 1 1 12 ALA CB C 22.224 4.410 -8.070 1.00 . A A . 12 ALA CB 1 1
1 151 1 1 12 ALA H H 20.919 4.177 -5.594 1.00 . A A . 12 ALA H 1 1
1 152 1 1 12 ALA HA H 23.674 4.866 -6.556 1.00 . A A . 12 ALA HA 1 1
1 153 1 1 12 ALA HB1 H 23.082 4.444 -8.724 1.00 . A A . 12 ALA HB1 1 1
1 154 1 1 12 ALA HB2 H 21.428 5.008 -8.488 1.00 . A A . 12 ALA HB2 1 1
1 155 1 1 12 ALA HB3 H 21.890 3.388 -7.968 1.00 . A A . 12 ALA HB3 1 1
1 156 1 1 12 ALA N N 21.898 4.187 -5.634 1.00 . A A . 12 ALA N 1 1
1 157 1 1 12 ALA O O 23.044 7.316 -6.653 1.00 . A A . 12 ALA O 1 1
1 158 1 1 13 GLU C C 20.279 8.443 -4.921 1.00 . A A . 13 GLU C 1 1
1 159 1 1 13 GLU CA C 20.477 8.097 -6.389 1.00 . A A . 13 GLU CA 1 1
1 160 1 1 13 GLU CB C 19.147 8.204 -7.119 1.00 . A A . 13 GLU CB 1 1
1 161 1 1 13 GLU CD C 17.729 9.943 -8.210 1.00 . A A . 13 GLU CD 1 1
1 162 1 1 13 GLU CG C 18.632 9.633 -7.014 1.00 . A A . 13 GLU CG 1 1
1 163 1 1 13 GLU H H 20.296 5.969 -6.446 1.00 . A A . 13 GLU H 1 1
1 164 1 1 13 GLU HA H 21.200 8.763 -6.836 1.00 . A A . 13 GLU HA 1 1
1 165 1 1 13 GLU HB2 H 19.287 7.937 -8.151 1.00 . A A . 13 GLU HB2 1 1
1 166 1 1 13 GLU HB3 H 18.434 7.531 -6.666 1.00 . A A . 13 GLU HB3 1 1
1 167 1 1 13 GLU HG2 H 18.072 9.741 -6.099 1.00 . A A . 13 GLU HG2 1 1
1 168 1 1 13 GLU HG3 H 19.469 10.313 -7.007 1.00 . A A . 13 GLU HG3 1 1
1 169 1 1 13 GLU N N 20.947 6.696 -6.483 1.00 . A A . 13 GLU N 1 1
1 170 1 1 13 GLU O O 19.398 9.196 -4.557 1.00 . A A . 13 GLU O 1 1
1 171 1 1 13 GLU OE1 O 18.132 9.650 -9.323 1.00 . A A . 13 GLU OE1 1 1
1 172 1 1 13 GLU OE2 O 16.649 10.467 -7.991 1.00 . A A . 13 GLU OE2 1 1
1 173 1 1 14 GLY C C 19.687 7.311 -2.149 1.00 . A A . 14 GLY C 1 1
1 174 1 1 14 GLY CA C 20.905 8.110 -2.616 1.00 . A A . 14 GLY CA 1 1
1 175 1 1 14 GLY H H 21.747 7.228 -4.394 1.00 . A A . 14 GLY H 1 1
1 176 1 1 14 GLY HA2 H 21.785 7.781 -2.085 1.00 . A A . 14 GLY HA2 1 1
1 177 1 1 14 GLY HA3 H 20.742 9.164 -2.441 1.00 . A A . 14 GLY HA3 1 1
1 178 1 1 14 GLY N N 21.069 7.859 -4.072 1.00 . A A . 14 GLY N 1 1
1 179 1 1 14 GLY O O 19.218 7.448 -1.037 1.00 . A A . 14 GLY O 1 1
1 180 1 1 15 GLY C C 18.057 5.120 -1.255 1.00 . A A . 15 GLY C 1 1
1 181 1 1 15 GLY CA C 17.986 5.653 -2.690 1.00 . A A . 15 GLY CA 1 1
1 182 1 1 15 GLY H H 19.573 6.401 -3.908 1.00 . A A . 15 GLY H 1 1
1 183 1 1 15 GLY HA2 H 17.094 6.249 -2.807 1.00 . A A . 15 GLY HA2 1 1
1 184 1 1 15 GLY HA3 H 17.951 4.817 -3.379 1.00 . A A . 15 GLY HA3 1 1
1 185 1 1 15 GLY N N 19.174 6.479 -3.018 1.00 . A A . 15 GLY N 1 1
1 186 1 1 15 GLY O O 17.047 4.784 -0.669 1.00 . A A . 15 GLY O 1 1
1 187 1 1 16 CYS C C 19.655 5.529 1.711 1.00 . A A . 16 CYS C 1 1
1 188 1 1 16 CYS CA C 19.310 4.451 0.691 1.00 . A A . 16 CYS CA 1 1
1 189 1 1 16 CYS CB C 20.355 3.348 0.710 1.00 . A A . 16 CYS CB 1 1
1 190 1 1 16 CYS H H 20.042 5.244 -1.165 1.00 . A A . 16 CYS H 1 1
1 191 1 1 16 CYS HA H 18.360 4.030 0.950 1.00 . A A . 16 CYS HA 1 1
1 192 1 1 16 CYS HB2 H 21.343 3.777 0.643 1.00 . A A . 16 CYS HB2 1 1
1 193 1 1 16 CYS HB3 H 20.265 2.779 1.617 1.00 . A A . 16 CYS HB3 1 1
1 194 1 1 16 CYS N N 19.227 5.003 -0.685 1.00 . A A . 16 CYS N 1 1
1 195 1 1 16 CYS O O 20.241 6.547 1.400 1.00 . A A . 16 CYS O 1 1
1 196 1 1 16 CYS SG S 20.045 2.286 -0.715 1.00 . A A . 16 CYS SG 1 1
1 197 1 1 17 LYS C C 20.216 5.576 5.191 1.00 . A A . 17 LYS C 1 1
1 198 1 1 17 LYS CA C 19.537 6.283 4.016 1.00 . A A . 17 LYS CA 1 1
1 199 1 1 17 LYS CB C 18.203 6.869 4.485 1.00 . A A . 17 LYS CB 1 1
1 200 1 1 17 LYS CD C 17.618 6.962 6.912 1.00 . A A . 17 LYS CD 1 1
1 201 1 1 17 LYS CE C 16.187 7.503 6.923 1.00 . A A . 17 LYS CE 1 1
1 202 1 1 17 LYS CG C 18.410 7.638 5.792 1.00 . A A . 17 LYS CG 1 1
1 203 1 1 17 LYS H H 18.790 4.467 3.142 1.00 . A A . 17 LYS H 1 1
1 204 1 1 17 LYS HA H 20.172 7.073 3.645 1.00 . A A . 17 LYS HA 1 1
1 205 1 1 17 LYS HB2 H 17.819 7.540 3.730 1.00 . A A . 17 LYS HB2 1 1
1 206 1 1 17 LYS HB3 H 17.495 6.063 4.646 1.00 . A A . 17 LYS HB3 1 1
1 207 1 1 17 LYS HD2 H 17.598 5.895 6.746 1.00 . A A . 17 LYS HD2 1 1
1 208 1 1 17 LYS HD3 H 18.088 7.169 7.862 1.00 . A A . 17 LYS HD3 1 1
1 209 1 1 17 LYS HE2 H 16.209 8.579 7.005 1.00 . A A . 17 LYS HE2 1 1
1 210 1 1 17 LYS HE3 H 15.689 7.222 6.006 1.00 . A A . 17 LYS HE3 1 1
1 211 1 1 17 LYS HG2 H 19.460 7.641 6.045 1.00 . A A . 17 LYS HG2 1 1
1 212 1 1 17 LYS HG3 H 18.067 8.654 5.670 1.00 . A A . 17 LYS HG3 1 1
1 213 1 1 17 LYS HZ1 H 15.586 5.901 8.110 1.00 . A A . 17 LYS HZ1 1 1
1 214 1 1 17 LYS HZ2 H 14.434 7.144 7.988 1.00 . A A . 17 LYS HZ2 1 1
1 215 1 1 17 LYS HZ3 H 15.809 7.349 8.964 1.00 . A A . 17 LYS HZ3 1 1
1 216 1 1 17 LYS N N 19.270 5.298 2.935 1.00 . A A . 17 LYS N 1 1
1 217 1 1 17 LYS NZ N 15.448 6.931 8.084 1.00 . A A . 17 LYS NZ 1 1
1 218 1 1 17 LYS O O 21.337 5.877 5.550 1.00 . A A . 17 LYS O 1 1
1 219 1 1 18 THR C C 19.301 2.627 7.152 1.00 . A A . 18 THR C 1 1
1 220 1 1 18 THR CA C 20.107 3.897 6.938 1.00 . A A . 18 THR CA 1 1
1 221 1 1 18 THR CB C 19.995 4.746 8.203 1.00 . A A . 18 THR CB 1 1
1 222 1 1 18 THR CG2 C 20.841 6.002 8.059 1.00 . A A . 18 THR CG2 1 1
1 223 1 1 18 THR H H 18.642 4.416 5.476 1.00 . A A . 18 THR H 1 1
1 224 1 1 18 THR HA H 21.133 3.656 6.741 1.00 . A A . 18 THR HA 1 1
1 225 1 1 18 THR HB H 20.339 4.176 9.049 1.00 . A A . 18 THR HB 1 1
1 226 1 1 18 THR HG1 H 18.509 5.281 9.337 1.00 . A A . 18 THR HG1 1 1
1 227 1 1 18 THR HG21 H 20.317 6.713 7.439 1.00 . A A . 18 THR HG21 1 1
1 228 1 1 18 THR HG22 H 21.785 5.749 7.603 1.00 . A A . 18 THR HG22 1 1
1 229 1 1 18 THR HG23 H 21.013 6.431 9.034 1.00 . A A . 18 THR HG23 1 1
1 230 1 1 18 THR N N 19.536 4.637 5.787 1.00 . A A . 18 THR N 1 1
1 231 1 1 18 THR O O 19.720 1.533 6.829 1.00 . A A . 18 THR O 1 1
1 232 1 1 18 THR OG1 O 18.637 5.111 8.401 1.00 . A A . 18 THR OG1 1 1
1 233 1 1 19 GLY C C 17.305 0.622 6.800 1.00 . A A . 19 GLY C 1 1
1 234 1 1 19 GLY CA C 17.252 1.615 7.969 1.00 . A A . 19 GLY CA 1 1
1 235 1 1 19 GLY H H 17.842 3.687 7.954 1.00 . A A . 19 GLY H 1 1
1 236 1 1 19 GLY HA2 H 17.582 1.124 8.871 1.00 . A A . 19 GLY HA2 1 1
1 237 1 1 19 GLY HA3 H 16.237 1.958 8.100 1.00 . A A . 19 GLY HA3 1 1
1 238 1 1 19 GLY N N 18.136 2.784 7.704 1.00 . A A . 19 GLY N 1 1
1 239 1 1 19 GLY O O 17.020 -0.546 6.976 1.00 . A A . 19 GLY O 1 1
1 240 1 1 20 CYS C C 18.074 -1.256 4.860 1.00 . A A . 20 CYS C 1 1
1 241 1 1 20 CYS CA C 17.720 0.167 4.424 1.00 . A A . 20 CYS CA 1 1
1 242 1 1 20 CYS CB C 18.806 0.660 3.463 1.00 . A A . 20 CYS CB 1 1
1 243 1 1 20 CYS H H 17.862 2.027 5.502 1.00 . A A . 20 CYS H 1 1
1 244 1 1 20 CYS HA H 16.767 0.163 3.917 1.00 . A A . 20 CYS HA 1 1
1 245 1 1 20 CYS HB2 H 18.523 1.624 3.065 1.00 . A A . 20 CYS HB2 1 1
1 246 1 1 20 CYS HB3 H 19.742 0.751 3.994 1.00 . A A . 20 CYS HB3 1 1
1 247 1 1 20 CYS N N 17.653 1.078 5.614 1.00 . A A . 20 CYS N 1 1
1 248 1 1 20 CYS O O 19.168 -1.522 5.317 1.00 . A A . 20 CYS O 1 1
1 249 1 1 20 CYS SG S 18.995 -0.524 2.102 1.00 . A A . 20 CYS SG 1 1
1 250 1 1 21 LYS C C 17.657 -4.407 3.838 1.00 . A A . 21 LYS C 1 1
1 251 1 1 21 LYS CA C 17.453 -3.578 5.104 1.00 . A A . 21 LYS CA 1 1
1 252 1 1 21 LYS CB C 16.280 -4.145 5.907 1.00 . A A . 21 LYS CB 1 1
1 253 1 1 21 LYS CD C 13.829 -4.539 5.629 1.00 . A A . 21 LYS CD 1 1
1 254 1 1 21 LYS CE C 13.238 -4.977 4.288 1.00 . A A . 21 LYS CE 1 1
1 255 1 1 21 LYS CG C 14.972 -3.551 5.385 1.00 . A A . 21 LYS CG 1 1
1 256 1 1 21 LYS H H 16.291 -1.944 4.328 1.00 . A A . 21 LYS H 1 1
1 257 1 1 21 LYS HA H 18.349 -3.607 5.704 1.00 . A A . 21 LYS HA 1 1
1 258 1 1 21 LYS HB2 H 16.256 -5.220 5.799 1.00 . A A . 21 LYS HB2 1 1
1 259 1 1 21 LYS HB3 H 16.401 -3.891 6.949 1.00 . A A . 21 LYS HB3 1 1
1 260 1 1 21 LYS HD2 H 14.206 -5.403 6.156 1.00 . A A . 21 LYS HD2 1 1
1 261 1 1 21 LYS HD3 H 13.062 -4.062 6.222 1.00 . A A . 21 LYS HD3 1 1
1 262 1 1 21 LYS HE2 H 12.370 -4.375 4.063 1.00 . A A . 21 LYS HE2 1 1
1 263 1 1 21 LYS HE3 H 13.977 -4.849 3.510 1.00 . A A . 21 LYS HE3 1 1
1 264 1 1 21 LYS HG2 H 14.767 -2.626 5.902 1.00 . A A . 21 LYS HG2 1 1
1 265 1 1 21 LYS HG3 H 15.063 -3.359 4.327 1.00 . A A . 21 LYS HG3 1 1
1 266 1 1 21 LYS HZ1 H 13.536 -6.991 3.852 1.00 . A A . 21 LYS HZ1 1 1
1 267 1 1 21 LYS HZ2 H 11.902 -6.534 3.934 1.00 . A A . 21 LYS HZ2 1 1
1 268 1 1 21 LYS HZ3 H 12.810 -6.710 5.359 1.00 . A A . 21 LYS HZ3 1 1
1 269 1 1 21 LYS N N 17.162 -2.175 4.711 1.00 . A A . 21 LYS N 1 1
1 270 1 1 21 LYS NZ N 12.842 -6.411 4.364 1.00 . A A . 21 LYS NZ 1 1
1 271 1 1 21 LYS O O 17.807 -5.612 3.888 1.00 . A A . 21 LYS O 1 1
1 272 1 1 22 CYS C C 19.290 -5.026 1.351 1.00 . A A . 22 CYS C 1 1
1 273 1 1 22 CYS CA C 17.852 -4.514 1.428 1.00 . A A . 22 CYS CA 1 1
1 274 1 1 22 CYS CB C 17.564 -3.579 0.250 1.00 . A A . 22 CYS CB 1 1
1 275 1 1 22 CYS H H 17.535 -2.790 2.682 1.00 . A A . 22 CYS H 1 1
1 276 1 1 22 CYS HA H 17.168 -5.347 1.401 1.00 . A A . 22 CYS HA 1 1
1 277 1 1 22 CYS HB2 H 16.498 -3.429 0.174 1.00 . A A . 22 CYS HB2 1 1
1 278 1 1 22 CYS HB3 H 18.047 -2.629 0.423 1.00 . A A . 22 CYS HB3 1 1
1 279 1 1 22 CYS N N 17.661 -3.766 2.700 1.00 . A A . 22 CYS N 1 1
1 280 1 1 22 CYS O O 20.222 -4.266 1.174 1.00 . A A . 22 CYS O 1 1
1 281 1 1 22 CYS SG S 18.183 -4.293 -1.303 1.00 . A A . 22 CYS SG 1 1
1 282 1 1 23 THR C C 21.206 -7.161 -0.057 1.00 . A A . 23 THR C 1 1
1 283 1 1 23 THR CA C 20.856 -6.871 1.404 1.00 . A A . 23 THR CA 1 1
1 284 1 1 23 THR CB C 20.924 -8.169 2.213 1.00 . A A . 23 THR CB 1 1
1 285 1 1 23 THR CG2 C 21.718 -7.930 3.498 1.00 . A A . 23 THR CG2 1 1
1 286 1 1 23 THR H H 18.713 -6.907 1.614 1.00 . A A . 23 THR H 1 1
1 287 1 1 23 THR HA H 21.558 -6.157 1.808 1.00 . A A . 23 THR HA 1 1
1 288 1 1 23 THR HB H 21.414 -8.933 1.629 1.00 . A A . 23 THR HB 1 1
1 289 1 1 23 THR HG1 H 19.601 -9.551 2.563 1.00 . A A . 23 THR HG1 1 1
1 290 1 1 23 THR HG21 H 21.048 -7.951 4.345 1.00 . A A . 23 THR HG21 1 1
1 291 1 1 23 THR HG22 H 22.203 -6.966 3.447 1.00 . A A . 23 THR HG22 1 1
1 292 1 1 23 THR HG23 H 22.464 -8.703 3.610 1.00 . A A . 23 THR HG23 1 1
1 293 1 1 23 THR N N 19.479 -6.311 1.476 1.00 . A A . 23 THR N 1 1
1 294 1 1 23 THR O O 21.843 -8.147 -0.370 1.00 . A A . 23 THR O 1 1
1 295 1 1 23 THR OG1 O 19.607 -8.591 2.539 1.00 . A A . 23 THR OG1 1 1
1 296 1 1 24 SER C C 22.063 -5.446 -2.876 1.00 . A A . 24 SER C 1 1
1 297 1 1 24 SER CA C 21.098 -6.528 -2.392 1.00 . A A . 24 SER CA 1 1
1 298 1 1 24 SER CB C 19.804 -6.460 -3.205 1.00 . A A . 24 SER CB 1 1
1 299 1 1 24 SER H H 20.282 -5.519 -0.680 1.00 . A A . 24 SER H 1 1
1 300 1 1 24 SER HA H 21.553 -7.499 -2.518 1.00 . A A . 24 SER HA 1 1
1 301 1 1 24 SER HB2 H 19.421 -5.450 -3.188 1.00 . A A . 24 SER HB2 1 1
1 302 1 1 24 SER HB3 H 20.005 -6.752 -4.225 1.00 . A A . 24 SER HB3 1 1
1 303 1 1 24 SER HG H 18.054 -6.831 -2.444 1.00 . A A . 24 SER HG 1 1
1 304 1 1 24 SER N N 20.793 -6.307 -0.953 1.00 . A A . 24 SER N 1 1
1 305 1 1 24 SER O O 22.794 -5.636 -3.828 1.00 . A A . 24 SER O 1 1
1 306 1 1 24 SER OG O 18.844 -7.340 -2.640 1.00 . A A . 24 SER OG 1 1
1 307 1 1 25 CYS C C 24.271 -3.259 -1.820 1.00 . A A . 25 CYS C 1 1
1 308 1 1 25 CYS CA C 23.007 -3.231 -2.666 1.00 . A A . 25 CYS CA 1 1
1 309 1 1 25 CYS CB C 22.352 -1.845 -2.528 1.00 . A A . 25 CYS CB 1 1
1 310 1 1 25 CYS H H 21.486 -4.173 -1.460 1.00 . A A . 25 CYS H 1 1
1 311 1 1 25 CYS HA H 23.277 -3.393 -3.699 1.00 . A A . 25 CYS HA 1 1
1 312 1 1 25 CYS HB2 H 23.128 -1.090 -2.523 1.00 . A A . 25 CYS HB2 1 1
1 313 1 1 25 CYS HB3 H 21.702 -1.677 -3.371 1.00 . A A . 25 CYS HB3 1 1
1 314 1 1 25 CYS N N 22.078 -4.310 -2.228 1.00 . A A . 25 CYS N 1 1
1 315 1 1 25 CYS O O 24.273 -3.701 -0.688 1.00 . A A . 25 CYS O 1 1
1 316 1 1 25 CYS SG S 21.388 -1.722 -0.988 1.00 . A A . 25 CYS SG 1 1
1 317 1 1 26 ARG C C 26.477 -1.523 -0.638 1.00 . A A . 26 ARG C 1 1
1 318 1 1 26 ARG CA C 26.608 -2.701 -1.590 1.00 . A A . 26 ARG CA 1 1
1 319 1 1 26 ARG CB C 27.764 -2.465 -2.557 1.00 . A A . 26 ARG CB 1 1
1 320 1 1 26 ARG CD C 28.799 -0.304 -3.270 1.00 . A A . 26 ARG CD 1 1
1 321 1 1 26 ARG CG C 27.526 -1.152 -3.306 1.00 . A A . 26 ARG CG 1 1
1 322 1 1 26 ARG CZ C 30.125 0.358 -5.185 1.00 . A A . 26 ARG CZ 1 1
1 323 1 1 26 ARG H H 25.299 -2.378 -3.263 1.00 . A A . 26 ARG H 1 1
1 324 1 1 26 ARG HA H 26.753 -3.618 -1.039 1.00 . A A . 26 ARG HA 1 1
1 325 1 1 26 ARG HB2 H 28.691 -2.407 -2.008 1.00 . A A . 26 ARG HB2 1 1
1 326 1 1 26 ARG HB3 H 27.810 -3.280 -3.264 1.00 . A A . 26 ARG HB3 1 1
1 327 1 1 26 ARG HD2 H 28.534 0.743 -3.276 1.00 . A A . 26 ARG HD2 1 1
1 328 1 1 26 ARG HD3 H 29.356 -0.530 -2.372 1.00 . A A . 26 ARG HD3 1 1
1 329 1 1 26 ARG HE H 29.818 -1.544 -4.706 1.00 . A A . 26 ARG HE 1 1
1 330 1 1 26 ARG HG2 H 27.264 -1.366 -4.332 1.00 . A A . 26 ARG HG2 1 1
1 331 1 1 26 ARG HG3 H 26.717 -0.611 -2.835 1.00 . A A . 26 ARG HG3 1 1
1 332 1 1 26 ARG HH11 H 28.466 0.584 -6.282 1.00 . A A . 26 ARG HH11 1 1
1 333 1 1 26 ARG HH12 H 29.773 1.651 -6.673 1.00 . A A . 26 ARG HH12 1 1
1 334 1 1 26 ARG HH21 H 31.899 0.358 -4.257 1.00 . A A . 26 ARG HH21 1 1
1 335 1 1 26 ARG HH22 H 31.717 1.523 -5.526 1.00 . A A . 26 ARG HH22 1 1
1 336 1 1 26 ARG N N 25.340 -2.752 -2.358 1.00 . A A . 26 ARG N 1 1
1 337 1 1 26 ARG NE N 29.636 -0.613 -4.463 1.00 . A A . 26 ARG NE 1 1
1 338 1 1 26 ARG NH1 N 29.398 0.907 -6.120 1.00 . A A . 26 ARG NH1 1 1
1 339 1 1 26 ARG NH2 N 31.342 0.779 -4.973 1.00 . A A . 26 ARG NH2 1 1
1 340 1 1 26 ARG O O 27.185 -0.540 -0.727 1.00 . A A . 26 ARG O 1 1
1 341 1 1 27 CYS C C 26.243 -0.527 2.328 1.00 . A A . 27 CYS C 1 1
1 342 1 1 27 CYS CA C 25.247 -0.488 1.168 1.00 . A A . 27 CYS CA 1 1
1 343 1 1 27 CYS CB C 23.834 -0.662 1.697 1.00 . A A . 27 CYS CB 1 1
1 344 1 1 27 CYS H H 24.937 -2.394 0.245 1.00 . A A . 27 CYS H 1 1
1 345 1 1 27 CYS HA H 25.320 0.449 0.655 1.00 . A A . 27 CYS HA 1 1
1 346 1 1 27 CYS HB2 H 23.267 -1.287 1.023 1.00 . A A . 27 CYS HB2 1 1
1 347 1 1 27 CYS HB3 H 23.882 -1.123 2.662 1.00 . A A . 27 CYS HB3 1 1
1 348 1 1 27 CYS N N 25.517 -1.605 0.235 1.00 . A A . 27 CYS N 1 1
1 349 1 1 27 CYS O O 26.925 0.439 2.605 1.00 . A A . 27 CYS O 1 1
1 350 1 1 27 CYS SG S 23.043 0.950 1.842 1.00 . A A . 27 CYS SG 1 1
1 351 1 1 28 ALA C C 28.265 -2.886 3.897 1.00 . A A . 28 ALA C 1 1
1 352 1 1 28 ALA CA C 27.286 -1.737 4.149 1.00 . A A . 28 ALA CA 1 1
1 353 1 1 28 ALA CB C 26.510 -2.002 5.440 1.00 . A A . 28 ALA CB 1 1
1 354 1 1 28 ALA H H 25.775 -2.406 2.767 1.00 . A A . 28 ALA H 1 1
1 355 1 1 28 ALA HA H 27.834 -0.811 4.242 1.00 . A A . 28 ALA HA 1 1
1 356 1 1 28 ALA HB1 H 26.230 -1.062 5.891 1.00 . A A . 28 ALA HB1 1 1
1 357 1 1 28 ALA HB2 H 27.131 -2.560 6.125 1.00 . A A . 28 ALA HB2 1 1
1 358 1 1 28 ALA HB3 H 25.620 -2.572 5.214 1.00 . A A . 28 ALA HB3 1 1
1 359 1 1 28 ALA N N 26.334 -1.637 3.008 1.00 . A A . 28 ALA N 1 1
1 360 1 1 28 ALA O O 29.343 -2.855 4.468 1.00 . A A . 28 ALA O 1 1
1 361 1 1 28 ALA OXT O 27.920 -3.776 3.138 1.00 . A A . 28 ALA OXT 1 1
1 362 2 2 1 CD CD CD 19.126 -2.084 -2.176 1.00 . B A . 29 CD CD 1 1
1 363 3 2 1 CD CD CD 18.096 1.019 0.281 1.00 . C A . 30 CD CD 1 1
1 364 4 2 1 CD CD CD 22.033 0.730 -0.502 1.00 . D A . 31 CD CD 1 1
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