NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
397814 |
1t2y   |
248 | cing | 4-filtered-FRED | STAR | entry | full | 110 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1t2y
# This FRED archive file contains, for PDB entry <1t2y>:
#
# - 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_1t2y
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1t2y
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "all free"
_Assembly.Molecular_mass 2234.41
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 A . 1 1
stop_
save_
save_Metallothionein
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name Metallothionein
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code GDCGCSGASSCNCGSGCSCSNCGSK
_Entity.Number_of_monomers 25
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 GLY . 1 1
2 ASP . 1 1
3 CYS . 1 1
4 GLY . 1 1
5 CYS . 1 1
6 SER . 1 1
7 GLY . 1 1
8 ALA . 1 1
9 SER . 1 1
10 SER . 1 1
11 CYS . 1 1
12 ASN . 1 1
13 CYS . 1 1
14 GLY . 1 1
15 SER . 1 1
16 GLY . 1 1
17 CYS . 1 1
18 SER . 1 1
19 CYS . 1 1
20 SER . 1 1
21 ASN . 1 1
22 CYS . 1 1
23 GLY . 1 1
24 SER . 1 1
25 LYS . 1 1
stop_
loop_
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
GLY 1 1 1 1
ASP 2 2 1 1
CYS 3 3 1 1
GLY 4 4 1 1
CYS 5 5 1 1
SER 6 6 1 1
GLY 7 7 1 1
ALA 8 8 1 1
SER 9 9 1 1
SER 10 10 1 1
CYS 11 11 1 1
ASN 12 12 1 1
CYS 13 13 1 1
GLY 14 14 1 1
SER 15 15 1 1
GLY 16 16 1 1
CYS 17 17 1 1
SER 18 18 1 1
CYS 19 19 1 1
SER 20 20 1 1
ASN 21 21 1 1
CYS 22 22 1 1
GLY 23 23 1 1
SER 24 24 1 1
LYS 25 25 1 1
stop_
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
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 2 ASP HA . 2 . HA 1 1
1 1 2 1 1 3 CYS H . 3 . HN 1 1
2 1 1 1 1 2 ASP HA . 2 . HA 1 1
2 1 2 1 1 4 GLY H . 4 . HN 1 1
3 1 1 1 1 2 ASP QB . 2 . HB# 1 1
3 1 2 1 1 3 CYS H . 3 . HN 1 1
4 1 1 1 1 2 ASP QB . 2 . HB# 1 1
4 1 2 1 1 4 GLY H . 4 . HN 1 1
5 1 1 1 1 3 CYS H . 3 . HN 1 1
5 1 2 1 1 3 CYS QB . 3 . HB# 1 1
6 1 1 1 1 3 CYS H . 3 . HN 1 1
6 1 2 1 1 4 GLY H . 4 . HN 1 1
7 1 1 1 1 3 CYS H . 3 . HN 1 1
7 1 2 1 1 5 CYS QB . 5 . HB# 1 1
8 1 1 1 1 3 CYS HA . 3 . HA 1 1
8 1 2 1 1 4 GLY H . 4 . HN 1 1
9 1 1 1 1 4 GLY H . 4 . HN 1 1
9 1 2 1 1 5 CYS H . 5 . HN 1 1
10 1 1 1 1 4 GLY H . 4 . HN 1 1
10 1 2 1 1 5 CYS QB . 5 . HB# 1 1
11 1 1 1 1 4 GLY H . 4 . HN 1 1
11 1 2 1 1 6 SER H . 6 . HN 1 1
12 1 1 1 1 4 GLY QA . 4 . HA# 1 1
12 1 2 1 1 5 CYS H . 5 . HN 1 1
13 1 1 1 1 4 GLY QA . 4 . HA# 1 1
13 1 2 1 1 12 ASN HA . 12 . HA 1 1
14 1 1 1 1 5 CYS H . 5 . HN 1 1
14 1 2 1 1 5 CYS QB . 5 . HB# 1 1
15 1 1 1 1 5 CYS H . 5 . HN 1 1
15 1 2 1 1 6 SER H . 6 . HN 1 1
16 1 1 1 1 5 CYS HA . 5 . HA 1 1
16 1 2 1 1 6 SER H . 6 . HN 1 1
17 1 1 1 1 5 CYS HA . 5 . HA 1 1
17 1 2 1 1 7 GLY H . 7 . HN 1 1
18 1 1 1 1 5 CYS QB . 5 . HB# 1 1
18 1 2 1 1 6 SER H . 6 . HN 1 1
19 1 1 1 1 5 CYS QB . 5 . HB# 1 1
19 1 2 1 1 7 GLY H . 7 . HN 1 1
20 1 1 1 1 5 CYS QB . 5 . HB# 1 1
20 1 2 1 1 11 CYS HA . 11 . HA 1 1
21 1 1 1 1 5 CYS QB . 5 . HB# 1 1
21 1 2 1 1 12 ASN HA . 12 . HA 1 1
22 1 1 1 1 6 SER H . 6 . HN 1 1
22 1 2 1 1 6 SER QB . 6 . HB# 1 1
23 1 1 1 1 6 SER H . 6 . HN 1 1
23 1 2 1 1 7 GLY H . 7 . HN 1 1
24 1 1 1 1 6 SER HA . 6 . HA 1 1
24 1 2 1 1 7 GLY H . 7 . HN 1 1
25 1 1 1 1 6 SER QB . 6 . HB# 1 1
25 1 2 1 1 7 GLY H . 7 . HN 1 1
26 1 1 1 1 6 SER QB . 6 . HB# 1 1
26 1 2 1 1 21 ASN QD . 21 . HD2# 1 1
27 1 1 1 1 7 GLY H . 7 . HN 1 1
27 1 2 1 1 8 ALA H . 8 . HN 1 1
28 1 1 1 1 7 GLY H . 7 . HN 1 1
28 1 2 1 1 10 SER H . 10 . HN 1 1
29 1 1 1 1 7 GLY H . 7 . HN 1 1
29 1 2 1 1 10 SER QB . 10 . HB# 1 1
30 1 1 1 1 7 GLY QA . 7 . HA# 1 1
30 1 2 1 1 8 ALA H . 8 . HN 1 1
31 1 1 1 1 7 GLY QA . 7 . HA# 1 1
31 1 2 1 1 8 ALA MB . 8 . HB# 1 1
32 1 1 1 1 7 GLY QA . 7 . HA# 1 1
32 1 2 1 1 21 ASN QB . 21 . HB# 1 1
33 1 1 1 1 8 ALA H . 8 . HN 1 1
33 1 2 1 1 8 ALA MB . 8 . HB# 1 1
34 1 1 1 1 8 ALA H . 8 . HN 1 1
34 1 2 1 1 9 SER H . 9 . HN 1 1
35 1 1 1 1 8 ALA H . 8 . HN 1 1
35 1 2 1 1 22 CYS HA . 22 . HA 1 1
36 1 1 1 1 8 ALA HA . 8 . HA 1 1
36 1 2 1 1 11 CYS QB . 11 . HB# 1 1
37 1 1 1 1 8 ALA MB . 8 . HB# 1 1
37 1 2 1 1 9 SER H . 9 . HN 1 1
38 1 1 1 1 8 ALA MB . 8 . HB# 1 1
38 1 2 1 1 9 SER HA . 9 . HA 1 1
39 1 1 1 1 8 ALA MB . 8 . HB# 1 1
39 1 2 1 1 9 SER QB . 9 . HB# 1 1
40 1 1 1 1 8 ALA MB . 8 . HB# 1 1
40 1 2 1 1 10 SER H . 10 . HN 1 1
41 1 1 1 1 8 ALA MB . 8 . HB# 1 1
41 1 2 1 1 11 CYS H . 11 . HN 1 1
42 1 1 1 1 8 ALA MB . 8 . HB# 1 1
42 1 2 1 1 11 CYS QB . 11 . HB# 1 1
43 1 1 1 1 8 ALA MB . 8 . HB# 1 1
43 1 2 1 1 22 CYS HA . 22 . HA 1 1
44 1 1 1 1 8 ALA MB . 8 . HB# 1 1
44 1 2 1 1 22 CYS QB . 22 . HB# 1 1
45 1 1 1 1 9 SER H . 9 . HN 1 1
45 1 2 1 1 9 SER QB . 9 . HB# 1 1
46 1 1 1 1 9 SER H . 9 . HN 1 1
46 1 2 1 1 10 SER H . 10 . HN 1 1
47 1 1 1 1 9 SER QB . 9 . HB# 1 1
47 1 2 1 1 10 SER H . 10 . HN 1 1
48 1 1 1 1 10 SER H . 10 . HN 1 1
48 1 2 1 1 10 SER QB . 10 . HB# 1 1
49 1 1 1 1 10 SER H . 10 . HN 1 1
49 1 2 1 1 11 CYS H . 11 . HN 1 1
50 1 1 1 1 10 SER QB . 10 . HB# 1 1
50 1 2 1 1 11 CYS H . 11 . HN 1 1
51 1 1 1 1 11 CYS H . 11 . HN 1 1
51 1 2 1 1 11 CYS QB . 11 . HB# 1 1
52 1 1 1 1 11 CYS HA . 11 . HA 1 1
52 1 2 1 1 12 ASN H . 12 . HN 1 1
53 1 1 1 1 11 CYS HA . 11 . HA 1 1
53 1 2 1 1 13 CYS H . 13 . HN 1 1
54 1 1 1 1 12 ASN H . 12 . HN 1 1
54 1 2 1 1 12 ASN QB . 12 . HB# 1 1
55 1 1 1 1 12 ASN H . 12 . HN 1 1
55 1 2 1 1 13 CYS H . 13 . HN 1 1
56 1 1 1 1 12 ASN HA . 12 . HA 1 1
56 1 2 1 1 13 CYS H . 13 . HN 1 1
57 1 1 1 1 12 ASN HA . 12 . HA 1 1
57 1 2 1 1 14 GLY H . 14 . HN 1 1
58 1 1 1 1 12 ASN HA . 12 . HA 1 1
58 1 2 1 1 23 GLY QA . 23 . HA# 1 1
59 1 1 1 1 12 ASN QB . 12 . HB# 1 1
59 1 2 1 1 13 CYS H . 13 . HN 1 1
60 1 1 1 1 13 CYS H . 13 . HN 1 1
60 1 2 1 1 13 CYS QB . 13 . HB# 1 1
61 1 1 1 1 13 CYS H . 13 . HN 1 1
61 1 2 1 1 14 GLY H . 14 . HN 1 1
62 1 1 1 1 13 CYS H . 13 . HN 1 1
62 1 2 1 1 17 CYS QB . 17 . HB# 1 1
63 1 1 1 1 13 CYS HA . 13 . HA 1 1
63 1 2 1 1 14 GLY H . 14 . HN 1 1
64 1 1 1 1 13 CYS QB . 13 . HB# 1 1
64 1 2 1 1 14 GLY H . 14 . HN 1 1
65 1 1 1 1 13 CYS QB . 13 . HB# 1 1
65 1 2 1 1 17 CYS H . 17 . HN 1 1
66 1 1 1 1 13 CYS QB . 13 . HB# 1 1
66 1 2 1 1 17 CYS HA . 17 . HA 1 1
67 1 1 1 1 13 CYS QB . 13 . HB# 1 1
67 1 2 1 1 17 CYS QB . 17 . HB# 1 1
68 1 1 1 1 13 CYS QB . 13 . HB# 1 1
68 1 2 1 1 18 SER H . 18 . HN 1 1
69 1 1 1 1 14 GLY H . 14 . HN 1 1
69 1 2 1 1 15 SER H . 15 . HN 1 1
70 1 1 1 1 14 GLY QA . 14 . HA# 1 1
70 1 2 1 1 15 SER H . 15 . HN 1 1
71 1 1 1 1 14 GLY QA . 14 . HA# 1 1
71 1 2 1 1 23 GLY QA . 23 . HA# 1 1
72 1 1 1 1 15 SER H . 15 . HN 1 1
72 1 2 1 1 15 SER QB . 15 . HB# 1 1
73 1 1 1 1 15 SER H . 15 . HN 1 1
73 1 2 1 1 16 GLY H . 16 . HN 1 1
74 1 1 1 1 15 SER HA . 15 . HA 1 1
74 1 2 1 1 16 GLY H . 16 . HN 1 1
75 1 1 1 1 15 SER QB . 15 . HB# 1 1
75 1 2 1 1 16 GLY H . 16 . HN 1 1
76 1 1 1 1 16 GLY H . 16 . HN 1 1
76 1 2 1 1 17 CYS H . 17 . HN 1 1
77 1 1 1 1 16 GLY QA . 16 . HA# 1 1
77 1 2 1 1 17 CYS H . 17 . HN 1 1
78 1 1 1 1 17 CYS H . 17 . HN 1 1
78 1 2 1 1 17 CYS HA . 17 . HA 1 1
79 1 1 1 1 17 CYS H . 17 . HN 1 1
79 1 2 1 1 17 CYS QB . 17 . HB# 1 1
80 1 1 1 1 18 SER H . 18 . HN 1 1
80 1 2 1 1 19 CYS H . 19 . HN 1 1
81 1 1 1 1 18 SER HA . 18 . HA 1 1
81 1 2 1 1 19 CYS H . 19 . HN 1 1
82 1 1 1 1 18 SER QB . 18 . HB# 1 1
82 1 2 1 1 19 CYS H . 19 . HN 1 1
83 1 1 1 1 19 CYS H . 19 . HN 1 1
83 1 2 1 1 19 CYS QB . 19 . HB# 1 1
84 1 1 1 1 19 CYS H . 19 . HN 1 1
84 1 2 1 1 22 CYS QB . 22 . HB# 1 1
85 1 1 1 1 19 CYS HA . 19 . HA 1 1
85 1 2 1 1 20 SER H . 20 . HN 1 1
86 1 1 1 1 19 CYS QB . 19 . HB# 1 1
86 1 2 1 1 21 ASN H . 21 . HN 1 1
87 1 1 1 1 19 CYS QB . 19 . HB# 1 1
87 1 2 1 1 22 CYS H . 22 . HN 1 1
88 1 1 1 1 19 CYS QB . 19 . HB# 1 1
88 1 2 1 1 22 CYS QB . 22 . HB# 1 1
89 1 1 1 1 20 SER H . 20 . HN 1 1
89 1 2 1 1 20 SER QB . 20 . HB# 1 1
90 1 1 1 1 20 SER H . 20 . HN 1 1
90 1 2 1 1 21 ASN H . 21 . HN 1 1
91 1 1 1 1 20 SER HA . 20 . HA 1 1
91 1 2 1 1 21 ASN H . 21 . HN 1 1
92 1 1 1 1 20 SER HA . 20 . HA 1 1
92 1 2 1 1 23 GLY H . 23 . HN 1 1
93 1 1 1 1 20 SER HA . 20 . HA 1 1
93 1 2 1 1 24 SER H . 24 . HN 1 1
94 1 1 1 1 20 SER QB . 20 . HB# 1 1
94 1 2 1 1 21 ASN H . 21 . HN 1 1
95 1 1 1 1 21 ASN H . 21 . HN 1 1
95 1 2 1 1 21 ASN QB . 21 . HB# 1 1
96 1 1 1 1 21 ASN H . 21 . HN 1 1
96 1 2 1 1 21 ASN QD . 21 . HD2# 1 1
97 1 1 1 1 21 ASN H . 21 . HN 1 1
97 1 2 1 1 22 CYS H . 22 . HN 1 1
98 1 1 1 1 21 ASN HA . 21 . HA 1 1
98 1 2 1 1 21 ASN QD . 21 . HD2# 1 1
99 1 1 1 1 22 CYS H . 22 . HN 1 1
99 1 2 1 1 22 CYS QB . 22 . HB# 1 1
100 1 1 1 1 22 CYS H . 22 . HN 1 1
100 1 2 1 1 23 GLY H . 23 . HN 1 1
101 1 1 1 1 22 CYS HA . 22 . HA 1 1
101 1 2 1 1 23 GLY H . 23 . HN 1 1
102 1 1 1 1 22 CYS QB . 22 . HB# 1 1
102 1 2 1 1 23 GLY H . 23 . HN 1 1
103 1 1 1 1 23 GLY H . 23 . HN 1 1
103 1 2 1 1 24 SER H . 24 . HN 1 1
104 1 1 1 1 23 GLY QA . 23 . HA# 1 1
104 1 2 1 1 24 SER H . 24 . HN 1 1
105 1 1 1 1 24 SER H . 24 . HN 1 1
105 1 2 1 1 24 SER QB . 24 . HB# 1 1
106 1 1 1 1 24 SER HA . 24 . HA 1 1
106 1 2 1 1 25 LYS H . 25 . HN 1 1
107 1 1 1 1 24 SER QB . 24 . HB# 1 1
107 1 2 1 1 25 LYS H . 25 . HN 1 1
108 1 1 1 1 25 LYS H . 25 . HN 1 1
108 1 2 1 1 25 LYS QB . 25 . HB# 1 1
109 1 1 1 1 25 LYS H . 25 . HN 1 1
109 1 2 1 1 25 LYS QD . 25 . HD# 1 1
110 1 1 1 1 25 LYS HA . 25 . HA 1 1
110 1 2 1 1 25 LYS QD . 25 . HD# 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 . . . . . 1.8 1.8 2.7 1 1
2 1 . . . . . 1.8 1.8 5.0 1 1
3 1 . . . . . 1.8 1.8 3.8 1 1
4 1 . . . . . 1.8 1.8 5.5 1 1
5 1 . . . . . 1.8 1.8 3.2 1 1
6 1 . . . . . 1.8 1.8 2.7 1 1
7 1 . . . . . 1.8 1.8 3.8 1 1
8 1 . . . . . 1.8 1.8 3.3 1 1
9 1 . . . . . 1.8 1.8 2.7 1 1
10 1 . . . . . 1.8 1.8 3.8 1 1
11 1 . . . . . 1.8 1.8 5.0 1 1
12 1 . . . . . 1.8 1.8 3.8 1 1
13 1 . . . . . 1.8 1.8 5.5 1 1
14 1 . . . . . 1.8 1.8 3.2 1 1
15 1 . . . . . 1.8 1.8 5.0 1 1
16 1 . . . . . 1.8 1.8 3.3 1 1
17 1 . . . . . 1.8 1.8 3.3 1 1
18 1 . . . . . 1.8 1.8 5.5 1 1
19 1 . . . . . 1.8 1.8 3.2 1 1
20 1 . . . . . 1.8 1.8 5.5 1 1
21 1 . . . . . 1.8 1.8 5.5 1 1
22 1 . . . . . 1.8 1.8 3.8 1 1
23 1 . . . . . 1.8 1.8 2.7 1 1
24 1 . . . . . 1.8 1.8 3.3 1 1
25 1 . . . . . 1.8 1.8 3.8 1 1
26 1 . . . . . 1.8 1.8 6.0 1 1
27 1 . . . . . 1.8 1.8 5.0 1 1
28 1 . . . . . 1.8 1.8 5.0 1 1
29 1 . . . . . 1.8 1.8 5.5 1 1
30 1 . . . . . 1.8 1.8 3.8 1 1
31 1 . . . . . 1.8 1.8 6.0 1 1
32 1 . . . . . 1.8 1.8 6.0 1 1
33 1 . . . . . 1.8 1.8 3.2 1 1
34 1 . . . . . 1.8 1.8 3.3 1 1
35 1 . . . . . 1.8 1.8 5.0 1 1
36 1 . . . . . 1.8 1.8 3.8 1 1
37 1 . . . . . 1.8 1.8 3.8 1 1
38 1 . . . . . 1.8 1.8 5.5 1 1
39 1 . . . . . 1.8 1.8 6.0 1 1
40 1 . . . . . 1.8 1.8 5.5 1 1
41 1 . . . . . 1.8 1.8 5.5 1 1
42 1 . . . . . 1.8 1.8 6.0 1 1
43 1 . . . . . 1.8 1.8 5.5 1 1
44 1 . . . . . 1.8 1.8 6.0 1 1
45 1 . . . . . 1.8 1.8 3.8 1 1
46 1 . . . . . 1.8 1.8 3.3 1 1
47 1 . . . . . 1.8 1.8 5.5 1 1
48 1 . . . . . 1.8 1.8 3.8 1 1
49 1 . . . . . 1.8 1.8 2.7 1 1
50 1 . . . . . 1.8 1.8 5.5 1 1
51 1 . . . . . 1.8 1.8 3.2 1 1
52 1 . . . . . 1.8 1.8 2.7 1 1
53 1 . . . . . 1.8 1.8 5.0 1 1
54 1 . . . . . 1.8 1.8 3.8 1 1
55 1 . . . . . 1.8 1.8 2.7 1 1
56 1 . . . . . 1.8 1.8 3.3 1 1
57 1 . . . . . 1.8 1.8 5.0 1 1
58 1 . . . . . 1.8 1.8 5.5 1 1
59 1 . . . . . 1.8 1.8 5.5 1 1
60 1 . . . . . 1.8 1.8 3.8 1 1
61 1 . . . . . 1.8 1.8 2.7 1 1
62 1 . . . . . 1.8 1.8 3.2 1 1
63 1 . . . . . 1.8 1.8 3.3 1 1
64 1 . . . . . 1.8 1.8 3.8 1 1
65 1 . . . . . 1.8 1.8 5.5 1 1
66 1 . . . . . 1.8 1.8 3.8 1 1
67 1 . . . . . 1.8 1.8 4.3 1 1
68 1 . . . . . 1.8 1.8 5.5 1 1
69 1 . . . . . 1.8 1.8 5.0 1 1
70 1 . . . . . 1.8 1.8 3.8 1 1
71 1 . . . . . 1.8 1.8 4.3 1 1
72 1 . . . . . 1.8 1.8 3.8 1 1
73 1 . . . . . 1.8 1.8 5.0 1 1
74 1 . . . . . 1.8 1.8 3.3 1 1
75 1 . . . . . 1.8 1.8 5.5 1 1
76 1 . . . . . 1.8 1.8 3.3 1 1
77 1 . . . . . 1.8 1.8 3.2 1 1
78 1 . . . . . 1.8 1.8 2.7 1 1
79 1 . . . . . 1.8 1.8 3.2 1 1
80 1 . . . . . 1.8 1.8 2.7 1 1
81 1 . . . . . 1.8 1.8 3.3 1 1
82 1 . . . . . 1.8 1.8 3.8 1 1
83 1 . . . . . 1.8 1.8 3.2 1 1
84 1 . . . . . 1.8 1.8 5.5 1 1
85 1 . . . . . 1.8 1.8 3.3 1 1
86 1 . . . . . 1.8 1.8 3.8 1 1
87 1 . . . . . 1.8 1.8 3.8 1 1
88 1 . . . . . 1.8 1.8 6.0 1 1
89 1 . . . . . 1.8 1.8 3.8 1 1
90 1 . . . . . 1.8 1.8 5.0 1 1
91 1 . . . . . 1.8 1.8 5.0 1 1
92 1 . . . . . 1.8 1.8 5.0 1 1
93 1 . . . . . 1.8 1.8 5.0 1 1
94 1 . . . . . 1.8 1.8 3.8 1 1
95 1 . . . . . 1.8 1.8 3.8 1 1
96 1 . . . . . 1.8 1.8 5.5 1 1
97 1 . . . . . 1.8 1.8 3.3 1 1
98 1 . . . . . 1.8 1.8 3.8 1 1
99 1 . . . . . 1.8 1.8 3.8 1 1
100 1 . . . . . 1.8 1.8 2.7 1 1
101 1 . . . . . 1.8 1.8 5.0 1 1
102 1 . . . . . 1.8 1.8 5.5 1 1
103 1 . . . . . 1.8 1.8 3.3 1 1
104 1 . . . . . 1.8 1.8 3.8 1 1
105 1 . . . . . 1.8 1.8 3.8 1 1
106 1 . . . . . 1.8 1.8 2.7 1 1
107 1 . . . . . 1.8 1.8 5.5 1 1
108 1 . . . . . 1.8 1.8 3.8 1 1
109 1 . . . . . 1.8 1.8 3.8 1 1
110 1 . . . . . 1.8 1.8 5.5 1 1
stop_
save_
save_conformer_family_coord_set_1
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Entry_ID 1
_Conformer_family_coord_set.ID 1
loop_
_Atom_site.Model_ID
_Atom_site.ID
_Atom_site.Label_entity_assembly_ID
_Atom_site.Label_entity_ID
_Atom_site.Label_comp_index_ID
_Atom_site.Label_comp_ID
_Atom_site.Label_atom_ID
_Atom_site.Type_symbol
_Atom_site.Cartn_x
_Atom_site.Cartn_y
_Atom_site.Cartn_z
_Atom_site.Occupancy
_Atom_site.Uncertainty
_Atom_site.PDBX_label_asym_ID
_Atom_site.PDB_strand_ID
_Atom_site.PDB_ins_code
_Atom_site.PDB_residue_no
_Atom_site.PDB_residue_name
_Atom_site.PDB_atom_name
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
1 1 1 1 1 GLY C C -7.764 -4.726 1.575 1.00 . A A . 1 GLY C 1 1
1 2 1 1 1 GLY CA C -7.588 -6.064 2.295 1.00 . A A . 1 GLY CA 1 1
1 3 1 1 1 GLY H1 H -7.014 -6.541 4.240 1.00 . A A . 1 GLY H1 1 1
1 4 1 1 1 GLY H2 H -6.832 -4.899 3.846 1.00 . A A . 1 GLY H2 1 1
1 5 1 1 1 GLY H3 H -5.734 -6.046 3.243 1.00 . A A . 1 GLY H3 1 1
1 6 1 1 1 GLY HA2 H -7.121 -6.775 1.629 1.00 . A A . 1 GLY HA2 1 1
1 7 1 1 1 GLY HA3 H -8.554 -6.435 2.600 1.00 . A A . 1 GLY HA3 1 1
1 8 1 1 1 GLY N N -6.727 -5.873 3.497 1.00 . A A . 1 GLY N 1 1
1 9 1 1 1 GLY O O -8.853 -4.362 1.179 1.00 . A A . 1 GLY O 1 1
1 10 1 1 2 ASP C C -7.680 -1.720 1.525 1.00 . A A . 2 ASP C 1 1
1 11 1 1 2 ASP CA C -6.811 -2.674 0.706 1.00 . A A . 2 ASP CA 1 1
1 12 1 1 2 ASP CB C -7.483 -2.981 -0.631 1.00 . A A . 2 ASP CB 1 1
1 13 1 1 2 ASP CG C -6.904 -4.271 -1.223 1.00 . A A . 2 ASP CG 1 1
1 14 1 1 2 ASP H H -5.830 -4.300 1.729 1.00 . A A . 2 ASP H 1 1
1 15 1 1 2 ASP HA H -5.835 -2.250 0.540 1.00 . A A . 2 ASP HA 1 1
1 16 1 1 2 ASP HB2 H -8.545 -3.096 -0.476 1.00 . A A . 2 ASP HB2 1 1
1 17 1 1 2 ASP HB3 H -7.308 -2.166 -1.312 1.00 . A A . 2 ASP HB3 1 1
1 18 1 1 2 ASP N N -6.700 -3.990 1.401 1.00 . A A . 2 ASP N 1 1
1 19 1 1 2 ASP O O -8.825 -2.008 1.813 1.00 . A A . 2 ASP O 1 1
1 20 1 1 2 ASP OD1 O -5.717 -4.497 -1.055 1.00 . A A . 2 ASP OD1 1 1
1 21 1 1 2 ASP OD2 O -7.659 -5.009 -1.835 1.00 . A A . 2 ASP OD2 1 1
1 22 1 1 3 CYS C C -7.042 1.444 3.324 1.00 . A A . 3 CYS C 1 1
1 23 1 1 3 CYS CA C -7.954 0.379 2.718 1.00 . A A . 3 CYS CA 1 1
1 24 1 1 3 CYS CB C -8.579 -0.457 3.833 1.00 . A A . 3 CYS CB 1 1
1 25 1 1 3 CYS H H -6.223 -0.370 1.667 1.00 . A A . 3 CYS H 1 1
1 26 1 1 3 CYS HA H -8.725 0.833 2.117 1.00 . A A . 3 CYS HA 1 1
1 27 1 1 3 CYS HB2 H -8.213 -1.470 3.767 1.00 . A A . 3 CYS HB2 1 1
1 28 1 1 3 CYS HB3 H -8.304 -0.038 4.788 1.00 . A A . 3 CYS HB3 1 1
1 29 1 1 3 CYS HG H -10.651 -1.310 3.334 1.00 . A A . 3 CYS HG 1 1
1 30 1 1 3 CYS N N -7.150 -0.587 1.909 1.00 . A A . 3 CYS N 1 1
1 31 1 1 3 CYS O O -6.818 1.476 4.517 1.00 . A A . 3 CYS O 1 1
1 32 1 1 3 CYS SG S -10.380 -0.449 3.661 1.00 . A A . 3 CYS SG 1 1
1 33 1 1 4 GLY C C -4.632 3.731 1.945 1.00 . A A . 4 GLY C 1 1
1 34 1 1 4 GLY CA C -5.593 3.350 3.051 1.00 . A A . 4 GLY CA 1 1
1 35 1 1 4 GLY H H -6.677 2.263 1.545 1.00 . A A . 4 GLY H 1 1
1 36 1 1 4 GLY HA2 H -6.165 4.212 3.359 1.00 . A A . 4 GLY HA2 1 1
1 37 1 1 4 GLY HA3 H -5.037 2.957 3.889 1.00 . A A . 4 GLY HA3 1 1
1 38 1 1 4 GLY N N -6.501 2.306 2.516 1.00 . A A . 4 GLY N 1 1
1 39 1 1 4 GLY O O -4.022 4.782 1.956 1.00 . A A . 4 GLY O 1 1
1 40 1 1 5 CYS C C -4.244 4.115 -1.118 1.00 . A A . 5 CYS C 1 1
1 41 1 1 5 CYS CA C -3.598 3.147 -0.144 1.00 . A A . 5 CYS CA 1 1
1 42 1 1 5 CYS CB C -3.401 1.800 -0.817 1.00 . A A . 5 CYS CB 1 1
1 43 1 1 5 CYS H H -5.003 2.036 0.995 1.00 . A A . 5 CYS H 1 1
1 44 1 1 5 CYS HA H -2.653 3.527 0.207 1.00 . A A . 5 CYS HA 1 1
1 45 1 1 5 CYS HB2 H -3.849 1.029 -0.207 1.00 . A A . 5 CYS HB2 1 1
1 46 1 1 5 CYS HB3 H -3.876 1.816 -1.786 1.00 . A A . 5 CYS HB3 1 1
1 47 1 1 5 CYS HG H -1.185 1.791 -0.223 1.00 . A A . 5 CYS HG 1 1
1 48 1 1 5 CYS N N -4.501 2.871 0.980 1.00 . A A . 5 CYS N 1 1
1 49 1 1 5 CYS O O -5.098 3.759 -1.902 1.00 . A A . 5 CYS O 1 1
1 50 1 1 5 CYS SG S -1.632 1.479 -1.014 1.00 . A A . 5 CYS SG 1 1
1 51 1 1 6 SER C C -3.830 5.992 -3.480 1.00 . A A . 6 SER C 1 1
1 52 1 1 6 SER CA C -4.357 6.317 -2.073 1.00 . A A . 6 SER CA 1 1
1 53 1 1 6 SER CB C -3.822 7.665 -1.599 1.00 . A A . 6 SER CB 1 1
1 54 1 1 6 SER H H -3.104 5.577 -0.488 1.00 . A A . 6 SER H 1 1
1 55 1 1 6 SER HA H -5.436 6.312 -2.056 1.00 . A A . 6 SER HA 1 1
1 56 1 1 6 SER HB2 H -2.985 7.508 -0.940 1.00 . A A . 6 SER HB2 1 1
1 57 1 1 6 SER HB3 H -3.501 8.243 -2.455 1.00 . A A . 6 SER HB3 1 1
1 58 1 1 6 SER HG H -4.460 8.737 -0.106 1.00 . A A . 6 SER HG 1 1
1 59 1 1 6 SER N N -3.810 5.327 -1.109 1.00 . A A . 6 SER N 1 1
1 60 1 1 6 SER O O -3.964 6.772 -4.401 1.00 . A A . 6 SER O 1 1
1 61 1 1 6 SER OG O -4.847 8.358 -0.899 1.00 . A A . 6 SER OG 1 1
1 62 1 1 7 GLY C C -2.744 2.922 -5.071 1.00 . A A . 7 GLY C 1 1
1 63 1 1 7 GLY CA C -2.691 4.443 -4.978 1.00 . A A . 7 GLY CA 1 1
1 64 1 1 7 GLY H H -3.135 4.216 -2.891 1.00 . A A . 7 GLY H 1 1
1 65 1 1 7 GLY HA2 H -3.293 4.884 -5.760 1.00 . A A . 7 GLY HA2 1 1
1 66 1 1 7 GLY HA3 H -1.669 4.774 -5.070 1.00 . A A . 7 GLY HA3 1 1
1 67 1 1 7 GLY N N -3.230 4.837 -3.646 1.00 . A A . 7 GLY N 1 1
1 68 1 1 7 GLY O O -3.583 2.305 -4.457 1.00 . A A . 7 GLY O 1 1
1 69 1 1 8 ALA C C -3.221 0.243 -5.861 1.00 . A A . 8 ALA C 1 1
1 70 1 1 8 ALA CA C -1.811 0.804 -5.843 1.00 . A A . 8 ALA CA 1 1
1 71 1 1 8 ALA CB C -1.149 0.379 -4.568 1.00 . A A . 8 ALA CB 1 1
1 72 1 1 8 ALA H H -1.110 2.821 -6.200 1.00 . A A . 8 ALA H 1 1
1 73 1 1 8 ALA HA H -1.266 0.453 -6.696 1.00 . A A . 8 ALA HA 1 1
1 74 1 1 8 ALA HB1 H -0.617 -0.539 -4.735 1.00 . A A . 8 ALA HB1 1 1
1 75 1 1 8 ALA HB2 H -1.915 0.229 -3.818 1.00 . A A . 8 ALA HB2 1 1
1 76 1 1 8 ALA HB3 H -0.472 1.150 -4.247 1.00 . A A . 8 ALA HB3 1 1
1 77 1 1 8 ALA N N -1.826 2.305 -5.774 1.00 . A A . 8 ALA N 1 1
1 78 1 1 8 ALA O O -3.476 -0.848 -5.403 1.00 . A A . 8 ALA O 1 1
1 79 1 1 9 SER C C -5.982 0.240 -4.929 1.00 . A A . 9 SER C 1 1
1 80 1 1 9 SER CA C -5.530 0.496 -6.369 1.00 . A A . 9 SER CA 1 1
1 81 1 1 9 SER CB C -5.502 -0.801 -7.176 1.00 . A A . 9 SER CB 1 1
1 82 1 1 9 SER H H -3.911 1.861 -6.703 1.00 . A A . 9 SER H 1 1
1 83 1 1 9 SER HA H -6.157 1.217 -6.838 1.00 . A A . 9 SER HA 1 1
1 84 1 1 9 SER HB2 H -5.380 -1.639 -6.510 1.00 . A A . 9 SER HB2 1 1
1 85 1 1 9 SER HB3 H -6.432 -0.907 -7.717 1.00 . A A . 9 SER HB3 1 1
1 86 1 1 9 SER HG H -3.746 -1.386 -7.780 1.00 . A A . 9 SER HG 1 1
1 87 1 1 9 SER N N -4.136 0.981 -6.358 1.00 . A A . 9 SER N 1 1
1 88 1 1 9 SER O O -6.677 -0.713 -4.642 1.00 . A A . 9 SER O 1 1
1 89 1 1 9 SER OG O -4.410 -0.765 -8.086 1.00 . A A . 9 SER OG 1 1
1 90 1 1 10 SER C C -5.221 -0.273 -1.985 1.00 . A A . 10 SER C 1 1
1 91 1 1 10 SER CA C -5.945 0.932 -2.592 1.00 . A A . 10 SER CA 1 1
1 92 1 1 10 SER CB C -7.459 0.742 -2.588 1.00 . A A . 10 SER CB 1 1
1 93 1 1 10 SER H H -5.005 1.845 -4.296 1.00 . A A . 10 SER H 1 1
1 94 1 1 10 SER HA H -5.694 1.821 -2.044 1.00 . A A . 10 SER HA 1 1
1 95 1 1 10 SER HB2 H -7.870 1.178 -1.693 1.00 . A A . 10 SER HB2 1 1
1 96 1 1 10 SER HB3 H -7.880 1.238 -3.453 1.00 . A A . 10 SER HB3 1 1
1 97 1 1 10 SER HG H -8.674 -0.737 -2.928 1.00 . A A . 10 SER HG 1 1
1 98 1 1 10 SER N N -5.573 1.092 -4.026 1.00 . A A . 10 SER N 1 1
1 99 1 1 10 SER O O -5.700 -0.900 -1.063 1.00 . A A . 10 SER O 1 1
1 100 1 1 10 SER OG O -7.770 -0.643 -2.618 1.00 . A A . 10 SER OG 1 1
1 101 1 1 11 CYS C C -2.573 -1.340 -0.642 1.00 . A A . 11 CYS C 1 1
1 102 1 1 11 CYS CA C -3.289 -1.747 -1.938 1.00 . A A . 11 CYS CA 1 1
1 103 1 1 11 CYS CB C -2.278 -2.113 -3.031 1.00 . A A . 11 CYS CB 1 1
1 104 1 1 11 CYS H H -3.683 -0.062 -3.226 1.00 . A A . 11 CYS H 1 1
1 105 1 1 11 CYS HA H -3.949 -2.580 -1.756 1.00 . A A . 11 CYS HA 1 1
1 106 1 1 11 CYS HB2 H -2.767 -2.102 -3.992 1.00 . A A . 11 CYS HB2 1 1
1 107 1 1 11 CYS HB3 H -1.468 -1.397 -3.034 1.00 . A A . 11 CYS HB3 1 1
1 108 1 1 11 CYS HG H -1.731 -4.290 -3.514 1.00 . A A . 11 CYS HG 1 1
1 109 1 1 11 CYS N N -4.056 -0.590 -2.489 1.00 . A A . 11 CYS N 1 1
1 110 1 1 11 CYS O O -1.366 -1.208 -0.598 1.00 . A A . 11 CYS O 1 1
1 111 1 1 11 CYS SG S -1.624 -3.771 -2.713 1.00 . A A . 11 CYS SG 1 1
1 112 1 1 12 ASN C C -2.241 -2.006 2.480 1.00 . A A . 12 ASN C 1 1
1 113 1 1 12 ASN CA C -2.712 -0.762 1.725 1.00 . A A . 12 ASN CA 1 1
1 114 1 1 12 ASN CB C -3.847 -0.088 2.495 1.00 . A A . 12 ASN CB 1 1
1 115 1 1 12 ASN CG C -3.269 0.764 3.626 1.00 . A A . 12 ASN CG 1 1
1 116 1 1 12 ASN H H -4.285 -1.277 0.351 1.00 . A A . 12 ASN H 1 1
1 117 1 1 12 ASN HA H -1.901 -0.066 1.581 1.00 . A A . 12 ASN HA 1 1
1 118 1 1 12 ASN HB2 H -4.411 0.537 1.824 1.00 . A A . 12 ASN HB2 1 1
1 119 1 1 12 ASN HB3 H -4.494 -0.843 2.913 1.00 . A A . 12 ASN HB3 1 1
1 120 1 1 12 ASN HD21 H -4.838 0.497 4.812 1.00 . A A . 12 ASN HD21 1 1
1 121 1 1 12 ASN HD22 H -3.601 1.465 5.454 1.00 . A A . 12 ASN HD22 1 1
1 122 1 1 12 ASN N N -3.319 -1.153 0.416 1.00 . A A . 12 ASN N 1 1
1 123 1 1 12 ASN ND2 N -3.960 0.922 4.722 1.00 . A A . 12 ASN ND2 1 1
1 124 1 1 12 ASN O O -2.075 -1.986 3.683 1.00 . A A . 12 ASN O 1 1
1 125 1 1 12 ASN OD1 O -2.178 1.289 3.513 1.00 . A A . 12 ASN OD1 1 1
1 126 1 1 13 CYS C C -0.603 -4.064 3.532 1.00 . A A . 13 CYS C 1 1
1 127 1 1 13 CYS CA C -1.631 -4.357 2.451 1.00 . A A . 13 CYS CA 1 1
1 128 1 1 13 CYS CB C -1.010 -5.188 1.330 1.00 . A A . 13 CYS CB 1 1
1 129 1 1 13 CYS H H -2.228 -3.090 0.828 1.00 . A A . 13 CYS H 1 1
1 130 1 1 13 CYS HA H -2.479 -4.874 2.850 1.00 . A A . 13 CYS HA 1 1
1 131 1 1 13 CYS HB2 H -0.320 -4.577 0.769 1.00 . A A . 13 CYS HB2 1 1
1 132 1 1 13 CYS HB3 H -0.486 -6.031 1.754 1.00 . A A . 13 CYS HB3 1 1
1 133 1 1 13 CYS HG H -3.082 -5.210 0.341 1.00 . A A . 13 CYS HG 1 1
1 134 1 1 13 CYS N N -2.056 -3.095 1.784 1.00 . A A . 13 CYS N 1 1
1 135 1 1 13 CYS O O -0.477 -4.777 4.507 1.00 . A A . 13 CYS O 1 1
1 136 1 1 13 CYS SG S -2.319 -5.783 0.231 1.00 . A A . 13 CYS SG 1 1
1 137 1 1 14 GLY C C 2.273 -3.705 4.333 1.00 . A A . 14 GLY C 1 1
1 138 1 1 14 GLY CA C 1.174 -2.644 4.347 1.00 . A A . 14 GLY CA 1 1
1 139 1 1 14 GLY H H -0.002 -2.473 2.544 1.00 . A A . 14 GLY H 1 1
1 140 1 1 14 GLY HA2 H 1.593 -1.681 4.092 1.00 . A A . 14 GLY HA2 1 1
1 141 1 1 14 GLY HA3 H 0.734 -2.599 5.331 1.00 . A A . 14 GLY HA3 1 1
1 142 1 1 14 GLY N N 0.132 -3.015 3.349 1.00 . A A . 14 GLY N 1 1
1 143 1 1 14 GLY O O 3.404 -3.440 3.974 1.00 . A A . 14 GLY O 1 1
1 144 1 1 15 SER C C 3.183 -6.489 3.280 1.00 . A A . 15 SER C 1 1
1 145 1 1 15 SER CA C 2.962 -5.996 4.706 1.00 . A A . 15 SER CA 1 1
1 146 1 1 15 SER CB C 2.361 -7.101 5.572 1.00 . A A . 15 SER CB 1 1
1 147 1 1 15 SER H H 1.024 -5.101 4.985 1.00 . A A . 15 SER H 1 1
1 148 1 1 15 SER HA H 3.884 -5.656 5.130 1.00 . A A . 15 SER HA 1 1
1 149 1 1 15 SER HB2 H 1.287 -7.038 5.545 1.00 . A A . 15 SER HB2 1 1
1 150 1 1 15 SER HB3 H 2.672 -8.065 5.190 1.00 . A A . 15 SER HB3 1 1
1 151 1 1 15 SER HG H 3.508 -7.578 7.071 1.00 . A A . 15 SER HG 1 1
1 152 1 1 15 SER N N 1.944 -4.909 4.709 1.00 . A A . 15 SER N 1 1
1 153 1 1 15 SER O O 4.079 -6.052 2.587 1.00 . A A . 15 SER O 1 1
1 154 1 1 15 SER OG O 2.807 -6.941 6.912 1.00 . A A . 15 SER OG 1 1
1 155 1 1 16 GLY C C 2.790 -6.778 0.493 1.00 . A A . 16 GLY C 1 1
1 156 1 1 16 GLY CA C 2.504 -7.930 1.458 1.00 . A A . 16 GLY CA 1 1
1 157 1 1 16 GLY H H 1.654 -7.722 3.428 1.00 . A A . 16 GLY H 1 1
1 158 1 1 16 GLY HA2 H 3.319 -8.638 1.427 1.00 . A A . 16 GLY HA2 1 1
1 159 1 1 16 GLY HA3 H 1.588 -8.420 1.167 1.00 . A A . 16 GLY HA3 1 1
1 160 1 1 16 GLY N N 2.364 -7.395 2.843 1.00 . A A . 16 GLY N 1 1
1 161 1 1 16 GLY O O 3.684 -6.859 -0.325 1.00 . A A . 16 GLY O 1 1
1 162 1 1 17 CYS C C 3.731 -4.377 -0.642 1.00 . A A . 17 CYS C 1 1
1 163 1 1 17 CYS CA C 2.232 -4.545 -0.332 1.00 . A A . 17 CYS CA 1 1
1 164 1 1 17 CYS CB C 1.643 -3.350 0.453 1.00 . A A . 17 CYS CB 1 1
1 165 1 1 17 CYS H H 1.305 -5.692 1.241 1.00 . A A . 17 CYS H 1 1
1 166 1 1 17 CYS HA H 1.672 -4.685 -1.244 1.00 . A A . 17 CYS HA 1 1
1 167 1 1 17 CYS HB2 H 0.675 -3.100 0.040 1.00 . A A . 17 CYS HB2 1 1
1 168 1 1 17 CYS HB3 H 1.516 -3.633 1.489 1.00 . A A . 17 CYS HB3 1 1
1 169 1 1 17 CYS HG H 3.135 -1.769 1.214 1.00 . A A . 17 CYS HG 1 1
1 170 1 1 17 CYS N N 2.026 -5.715 0.580 1.00 . A A . 17 CYS N 1 1
1 171 1 1 17 CYS O O 4.554 -4.305 0.249 1.00 . A A . 17 CYS O 1 1
1 172 1 1 17 CYS SG S 2.718 -1.887 0.357 1.00 . A A . 17 CYS SG 1 1
1 173 1 1 18 SER C C 5.905 -2.752 -2.526 1.00 . A A . 18 SER C 1 1
1 174 1 1 18 SER CA C 5.530 -4.208 -2.266 1.00 . A A . 18 SER CA 1 1
1 175 1 1 18 SER CB C 5.677 -5.025 -3.549 1.00 . A A . 18 SER CB 1 1
1 176 1 1 18 SER H H 3.413 -4.419 -2.605 1.00 . A A . 18 SER H 1 1
1 177 1 1 18 SER HA H 6.153 -4.624 -1.504 1.00 . A A . 18 SER HA 1 1
1 178 1 1 18 SER HB2 H 4.841 -4.829 -4.200 1.00 . A A . 18 SER HB2 1 1
1 179 1 1 18 SER HB3 H 6.594 -4.744 -4.051 1.00 . A A . 18 SER HB3 1 1
1 180 1 1 18 SER HG H 4.867 -6.631 -2.811 1.00 . A A . 18 SER HG 1 1
1 181 1 1 18 SER N N 4.089 -4.340 -1.899 1.00 . A A . 18 SER N 1 1
1 182 1 1 18 SER O O 6.580 -2.116 -1.742 1.00 . A A . 18 SER O 1 1
1 183 1 1 18 SER OG O 5.703 -6.408 -3.225 1.00 . A A . 18 SER OG 1 1
1 184 1 1 19 CYS C C 5.761 0.086 -2.771 1.00 . A A . 19 CYS C 1 1
1 185 1 1 19 CYS CA C 5.805 -0.827 -4.002 1.00 . A A . 19 CYS CA 1 1
1 186 1 1 19 CYS CB C 4.727 -0.423 -5.007 1.00 . A A . 19 CYS CB 1 1
1 187 1 1 19 CYS H H 4.950 -2.796 -4.240 1.00 . A A . 19 CYS H 1 1
1 188 1 1 19 CYS HA H 6.776 -0.778 -4.469 1.00 . A A . 19 CYS HA 1 1
1 189 1 1 19 CYS HB2 H 3.761 -0.748 -4.650 1.00 . A A . 19 CYS HB2 1 1
1 190 1 1 19 CYS HB3 H 4.726 0.651 -5.123 1.00 . A A . 19 CYS HB3 1 1
1 191 1 1 19 CYS HG H 4.942 -2.147 -6.506 1.00 . A A . 19 CYS HG 1 1
1 192 1 1 19 CYS N N 5.479 -2.240 -3.635 1.00 . A A . 19 CYS N 1 1
1 193 1 1 19 CYS O O 5.090 -0.194 -1.798 1.00 . A A . 19 CYS O 1 1
1 194 1 1 19 CYS SG S 5.073 -1.202 -6.604 1.00 . A A . 19 CYS SG 1 1
1 195 1 1 20 SER C C 5.115 2.802 -1.524 1.00 . A A . 20 SER C 1 1
1 196 1 1 20 SER CA C 6.479 2.119 -1.651 1.00 . A A . 20 SER CA 1 1
1 197 1 1 20 SER CB C 7.568 3.143 -1.970 1.00 . A A . 20 SER CB 1 1
1 198 1 1 20 SER H H 7.008 1.389 -3.608 1.00 . A A . 20 SER H 1 1
1 199 1 1 20 SER HA H 6.724 1.592 -0.742 1.00 . A A . 20 SER HA 1 1
1 200 1 1 20 SER HB2 H 7.421 4.027 -1.371 1.00 . A A . 20 SER HB2 1 1
1 201 1 1 20 SER HB3 H 8.538 2.717 -1.746 1.00 . A A . 20 SER HB3 1 1
1 202 1 1 20 SER HG H 8.042 4.271 -3.484 1.00 . A A . 20 SER HG 1 1
1 203 1 1 20 SER N N 6.476 1.182 -2.812 1.00 . A A . 20 SER N 1 1
1 204 1 1 20 SER O O 4.508 2.803 -0.471 1.00 . A A . 20 SER O 1 1
1 205 1 1 20 SER OG O 7.496 3.493 -3.347 1.00 . A A . 20 SER OG 1 1
1 206 1 1 21 ASN C C 2.256 3.042 -2.009 1.00 . A A . 21 ASN C 1 1
1 207 1 1 21 ASN CA C 3.291 4.042 -2.519 1.00 . A A . 21 ASN CA 1 1
1 208 1 1 21 ASN CB C 2.971 4.462 -3.955 1.00 . A A . 21 ASN CB 1 1
1 209 1 1 21 ASN CG C 1.777 5.419 -3.954 1.00 . A A . 21 ASN CG 1 1
1 210 1 1 21 ASN H H 5.120 3.357 -3.433 1.00 . A A . 21 ASN H 1 1
1 211 1 1 21 ASN HA H 3.333 4.908 -1.877 1.00 . A A . 21 ASN HA 1 1
1 212 1 1 21 ASN HB2 H 3.831 4.957 -4.386 1.00 . A A . 21 ASN HB2 1 1
1 213 1 1 21 ASN HB3 H 2.728 3.588 -4.541 1.00 . A A . 21 ASN HB3 1 1
1 214 1 1 21 ASN HD21 H 2.721 6.824 -2.915 1.00 . A A . 21 ASN HD21 1 1
1 215 1 1 21 ASN HD22 H 1.123 7.194 -3.351 1.00 . A A . 21 ASN HD22 1 1
1 216 1 1 21 ASN N N 4.622 3.375 -2.590 1.00 . A A . 21 ASN N 1 1
1 217 1 1 21 ASN ND2 N 1.882 6.575 -3.357 1.00 . A A . 21 ASN ND2 1 1
1 218 1 1 21 ASN O O 1.341 3.385 -1.288 1.00 . A A . 21 ASN O 1 1
1 219 1 1 21 ASN OD1 O 0.737 5.111 -4.502 1.00 . A A . 21 ASN OD1 1 1
1 220 1 1 22 CYS C C 1.435 0.713 -0.381 1.00 . A A . 22 CYS C 1 1
1 221 1 1 22 CYS CA C 1.447 0.760 -1.911 1.00 . A A . 22 CYS CA 1 1
1 222 1 1 22 CYS CB C 1.987 -0.547 -2.487 1.00 . A A . 22 CYS CB 1 1
1 223 1 1 22 CYS H H 3.157 1.548 -2.952 1.00 . A A . 22 CYS H 1 1
1 224 1 1 22 CYS HA H 0.459 0.955 -2.295 1.00 . A A . 22 CYS HA 1 1
1 225 1 1 22 CYS HB2 H 2.119 -0.443 -3.554 1.00 . A A . 22 CYS HB2 1 1
1 226 1 1 22 CYS HB3 H 2.938 -0.775 -2.028 1.00 . A A . 22 CYS HB3 1 1
1 227 1 1 22 CYS HG H 1.011 -2.604 -2.761 1.00 . A A . 22 CYS HG 1 1
1 228 1 1 22 CYS N N 2.406 1.799 -2.375 1.00 . A A . 22 CYS N 1 1
1 229 1 1 22 CYS O O 0.483 0.276 0.234 1.00 . A A . 22 CYS O 1 1
1 230 1 1 22 CYS SG S 0.821 -1.886 -2.152 1.00 . A A . 22 CYS SG 1 1
1 231 1 1 23 GLY C C 3.878 1.772 2.174 1.00 . A A . 23 GLY C 1 1
1 232 1 1 23 GLY CA C 2.553 1.154 1.723 1.00 . A A . 23 GLY CA 1 1
1 233 1 1 23 GLY H H 3.247 1.510 -0.283 1.00 . A A . 23 GLY H 1 1
1 234 1 1 23 GLY HA2 H 1.730 1.731 2.120 1.00 . A A . 23 GLY HA2 1 1
1 235 1 1 23 GLY HA3 H 2.490 0.139 2.084 1.00 . A A . 23 GLY HA3 1 1
1 236 1 1 23 GLY N N 2.492 1.163 0.235 1.00 . A A . 23 GLY N 1 1
1 237 1 1 23 GLY O O 4.833 1.077 2.460 1.00 . A A . 23 GLY O 1 1
1 238 1 1 24 SER C C 5.759 3.091 3.927 1.00 . A A . 24 SER C 1 1
1 239 1 1 24 SER CA C 5.211 3.741 2.655 1.00 . A A . 24 SER CA 1 1
1 240 1 1 24 SER CB C 4.820 5.194 2.925 1.00 . A A . 24 SER CB 1 1
1 241 1 1 24 SER H H 3.164 3.615 1.990 1.00 . A A . 24 SER H 1 1
1 242 1 1 24 SER HA H 5.942 3.699 1.864 1.00 . A A . 24 SER HA 1 1
1 243 1 1 24 SER HB2 H 5.522 5.635 3.613 1.00 . A A . 24 SER HB2 1 1
1 244 1 1 24 SER HB3 H 4.834 5.748 1.996 1.00 . A A . 24 SER HB3 1 1
1 245 1 1 24 SER HG H 3.599 5.046 4.433 1.00 . A A . 24 SER HG 1 1
1 246 1 1 24 SER N N 3.945 3.074 2.231 1.00 . A A . 24 SER N 1 1
1 247 1 1 24 SER O O 5.170 2.182 4.478 1.00 . A A . 24 SER O 1 1
1 248 1 1 24 SER OG O 3.518 5.231 3.495 1.00 . A A . 24 SER OG 1 1
1 249 1 1 25 LYS C C 6.388 2.708 6.675 1.00 . A A . 25 LYS C 1 1
1 250 1 1 25 LYS CA C 7.480 2.970 5.634 1.00 . A A . 25 LYS CA 1 1
1 251 1 1 25 LYS CB C 8.455 4.034 6.139 1.00 . A A . 25 LYS CB 1 1
1 252 1 1 25 LYS CD C 10.615 4.406 4.938 1.00 . A A . 25 LYS CD 1 1
1 253 1 1 25 LYS CE C 12.038 4.696 5.420 1.00 . A A . 25 LYS CE 1 1
1 254 1 1 25 LYS CG C 9.892 3.535 5.967 1.00 . A A . 25 LYS CG 1 1
1 255 1 1 25 LYS H H 7.342 4.288 3.936 1.00 . A A . 25 LYS H 1 1
1 256 1 1 25 LYS HA H 8.012 2.061 5.405 1.00 . A A . 25 LYS HA 1 1
1 257 1 1 25 LYS HB2 H 8.319 4.944 5.572 1.00 . A A . 25 LYS HB2 1 1
1 258 1 1 25 LYS HB3 H 8.266 4.229 7.184 1.00 . A A . 25 LYS HB3 1 1
1 259 1 1 25 LYS HD2 H 10.653 3.887 3.992 1.00 . A A . 25 LYS HD2 1 1
1 260 1 1 25 LYS HD3 H 10.081 5.337 4.817 1.00 . A A . 25 LYS HD3 1 1
1 261 1 1 25 LYS HE2 H 12.073 4.700 6.501 1.00 . A A . 25 LYS HE2 1 1
1 262 1 1 25 LYS HE3 H 12.726 3.966 5.022 1.00 . A A . 25 LYS HE3 1 1
1 263 1 1 25 LYS HG2 H 10.409 3.592 6.915 1.00 . A A . 25 LYS HG2 1 1
1 264 1 1 25 LYS HG3 H 9.880 2.512 5.624 1.00 . A A . 25 LYS HG3 1 1
1 265 1 1 25 LYS HZ1 H 11.731 6.752 5.316 1.00 . A A . 25 LYS HZ1 1 1
1 266 1 1 25 LYS HZ2 H 12.223 6.049 3.850 1.00 . A A . 25 LYS HZ2 1 1
1 267 1 1 25 LYS HZ3 H 13.347 6.283 5.102 1.00 . A A . 25 LYS HZ3 1 1
1 268 1 1 25 LYS N N 6.886 3.554 4.397 1.00 . A A . 25 LYS N 1 1
1 269 1 1 25 LYS NZ N 12.359 6.047 4.882 1.00 . A A . 25 LYS NZ 1 1
1 270 1 1 25 LYS O O 6.588 1.840 7.509 1.00 . A A . 25 LYS O 1 1
1 271 1 1 25 LYS OXT O 5.370 3.379 6.619 1.00 . A A . 25 LYS OXT 1 1
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