NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
400652 |
1v50   |
6018 | cing | 4-filtered-FRED | STAR | entry | full | 130 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1v50
# This FRED archive file contains, for PDB entry <1v50>:
#
# - 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_1v50
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1v50
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "all free"
_Assembly.Molecular_mass 1952.06
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 $Calgizzarin A . 1 1
stop_
save_
save_Calgizzarin
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name Calgizzarin
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code MAKISSPTEXERCIESLIA
_Entity.Number_of_monomers 19
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 MET . 1 1
2 ALA . 1 1
3 LYS . 1 1
4 ILE . 1 1
5 SER . 1 1
6 SER . 1 1
7 PRO . 1 1
8 THR . 1 1
9 GLU . 1 1
10 . $. 1 1
11 GLU . 1 1
12 ARG . 1 1
13 CYS . 1 1
14 ILE . 1 1
15 GLU . 1 1
16 SER . 1 1
17 LEU . 1 1
18 ILE . 1 1
19 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
MET 1 1 1 1
ALA 2 2 1 1
LYS 3 3 1 1
ILE 4 4 1 1
SER 5 5 1 1
SER 6 6 1 1
PRO 7 7 1 1
THR 8 8 1 1
GLU 9 9 1 1
. 10 10 1 1
GLU 11 11 1 1
ARG 12 12 1 1
CYS 13 13 1 1
ILE 14 14 1 1
GLU 15 15 1 1
SER 16 16 1 1
LEU 17 17 1 1
ILE 18 18 1 1
ALA 19 19 1 1
stop_
save_
save_.
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID .
_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
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 3 LYS H . 1 . HN 1 1
1 1 2 1 1 3 LYS HB3 . 1 . HB1 1 1
2 1 1 1 1 3 LYS H . 1 . HN 1 1
2 1 2 1 1 3 LYS QG . 1 . HG* 1 1
3 1 1 1 1 3 LYS HA . 1 . HA 1 1
3 1 2 1 1 4 ILE H . 2 . HN 1 1
4 1 1 1 1 3 LYS HB2 . 1 . HB2 1 1
4 1 2 1 1 4 ILE H . 2 . HN 1 1
5 1 1 1 1 4 ILE H . 2 . HN 1 1
5 1 2 1 1 4 ILE HA . 2 . HA 1 1
6 1 1 1 1 4 ILE H . 2 . HN 1 1
6 1 2 1 1 4 ILE HB . 2 . HB 1 1
7 1 1 1 1 4 ILE H . 2 . HN 1 1
7 1 2 1 1 4 ILE MD . 2 . HD1* 1 1
8 1 1 1 1 4 ILE H . 2 . HN 1 1
8 1 2 1 1 4 ILE HG12 . 2 . HG12 1 1
9 1 1 1 1 4 ILE H . 2 . HN 1 1
9 1 2 1 1 4 ILE HG13 . 2 . HG11 1 1
10 1 1 1 1 4 ILE H . 2 . HN 1 1
10 1 2 1 1 4 ILE MG . 2 . HG2* 1 1
11 1 1 1 1 4 ILE HA . 2 . HA 1 1
11 1 2 1 1 4 ILE HB . 2 . HB 1 1
12 1 1 1 1 4 ILE HA . 2 . HA 1 1
12 1 2 1 1 4 ILE HG12 . 2 . HG12 1 1
13 1 1 1 1 4 ILE HA . 2 . HA 1 1
13 1 2 1 1 5 SER H . 3 . HN 1 1
14 1 1 1 1 4 ILE HB . 2 . HB 1 1
14 1 2 1 1 5 SER H . 3 . HN 1 1
15 1 1 1 1 4 ILE HG13 . 2 . HG11 1 1
15 1 2 1 1 5 SER H . 3 . HN 1 1
16 1 1 1 1 4 ILE MG . 2 . HG2* 1 1
16 1 2 1 1 5 SER H . 3 . HN 1 1
17 1 1 1 1 5 SER H . 3 . HN 1 1
17 1 2 1 1 5 SER HB2 . 3 . HB2 1 1
18 1 1 1 1 5 SER H . 3 . HN 1 1
18 1 2 1 1 5 SER HB3 . 3 . HB1 1 1
19 1 1 1 1 5 SER H . 3 . HN 1 1
19 1 2 1 1 6 SER H . 4 . HN 1 1
20 1 1 1 1 5 SER HA . 3 . HA 1 1
20 1 2 1 1 5 SER HB2 . 3 . HB2 1 1
21 1 1 1 1 5 SER HA . 3 . HA 1 1
21 1 2 1 1 5 SER HB3 . 3 . HB1 1 1
22 1 1 1 1 5 SER HA . 3 . HA 1 1
22 1 2 1 1 6 SER H . 4 . HN 1 1
23 1 1 1 1 6 SER HA . 4 . HA 1 1
23 1 2 1 1 6 SER QB . 4 . HB* 1 1
24 1 1 1 1 6 SER HA . 4 . HA 1 1
24 1 2 1 1 7 PRO QD . 5 . HD* 1 1
25 1 1 1 1 7 PRO HB2 . 5 . HB2 1 1
25 1 2 1 1 8 THR H . 6 . HN 1 1
26 1 1 1 1 7 PRO QG . 5 . HG* 1 1
26 1 2 1 1 8 THR H . 6 . HN 1 1
27 1 1 1 1 8 THR H . 6 . HN 1 1
27 1 2 1 1 8 THR MG . 6 . HG2* 1 1
28 1 1 1 1 8 THR H . 6 . HN 1 1
28 1 2 1 1 9 GLU H . 7 . HN 1 1
29 1 1 1 1 8 THR HA . 6 . HA 1 1
29 1 2 1 1 8 THR HB . 6 . HB 1 1
30 1 1 1 1 8 THR HA . 6 . HA 1 1
30 1 2 1 1 9 GLU H . 7 . HN 1 1
31 1 1 1 1 8 THR HB . 6 . HB 1 1
31 1 2 1 1 8 THR MG . 6 . HG2* 1 1
32 1 1 1 1 8 THR MG . 6 . HG2* 1 1
32 1 2 1 1 9 GLU H . 7 . HN 1 1
33 1 1 1 1 9 GLU H . 7 . HN 1 1
33 1 2 1 1 9 GLU HA . 7 . HA 1 1
34 1 1 1 1 9 GLU H . 7 . HN 1 1
34 1 2 1 1 9 GLU QB . 7 . HB* 1 1
35 1 1 1 1 9 GLU H . 7 . HN 1 1
35 1 2 1 1 9 GLU QG . 7 . HG* 1 1
36 1 1 1 1 9 GLU HA . 7 . HA 1 1
36 1 2 1 1 9 GLU QB . 7 . HB* 1 1
37 1 1 1 1 9 GLU HA . 7 . HA 1 1
37 1 2 1 1 9 GLU QG . 7 . HG* 1 1
38 1 1 1 1 9 GLU HA . 7 . HA 1 1
38 1 2 1 1 12 ARG QB . 10 . HB* 1 1
39 1 1 1 1 11 GLU H . 9 . HN 1 1
39 1 2 1 1 11 GLU HA . 9 . HA 1 1
40 1 1 1 1 11 GLU H . 9 . HN 1 1
40 1 2 1 1 11 GLU QB . 9 . HB* 1 1
41 1 1 1 1 11 GLU H . 9 . HN 1 1
41 1 2 1 1 11 GLU HG2 . 9 . HG2 1 1
42 1 1 1 1 11 GLU H . 9 . HN 1 1
42 1 2 1 1 11 GLU HG3 . 9 . HG1 1 1
43 1 1 1 1 11 GLU HA . 9 . HA 1 1
43 1 2 1 1 14 ILE H . 12 . HN 1 1
44 1 1 1 1 11 GLU HA . 9 . HA 1 1
44 1 2 1 1 14 ILE HB . 12 . HB 1 1
45 1 1 1 1 11 GLU HA . 9 . HA 1 1
45 1 2 1 1 14 ILE HG13 . 12 . HG11 1 1
46 1 1 1 1 12 ARG H . 10 . HN 1 1
46 1 2 1 1 12 ARG HA . 10 . HA 1 1
47 1 1 1 1 12 ARG H . 10 . HN 1 1
47 1 2 1 1 12 ARG QB . 10 . HB* 1 1
48 1 1 1 1 12 ARG H . 10 . HN 1 1
48 1 2 1 1 12 ARG QD . 10 . HD* 1 1
49 1 1 1 1 12 ARG H . 10 . HN 1 1
49 1 2 1 1 12 ARG HG2 . 10 . HG2 1 1
50 1 1 1 1 12 ARG H . 10 . HN 1 1
50 1 2 1 1 12 ARG HG3 . 10 . HG1 1 1
51 1 1 1 1 12 ARG H . 10 . HN 1 1
51 1 2 1 1 13 CYS H . 11 . HN 1 1
52 1 1 1 1 12 ARG HA . 10 . HA 1 1
52 1 2 1 1 12 ARG QD . 10 . HD* 1 1
53 1 1 1 1 12 ARG HA . 10 . HA 1 1
53 1 2 1 1 12 ARG HG2 . 10 . HG2 1 1
54 1 1 1 1 12 ARG HA . 10 . HA 1 1
54 1 2 1 1 12 ARG HG3 . 10 . HG1 1 1
55 1 1 1 1 12 ARG HA . 10 . HA 1 1
55 1 2 1 1 13 CYS H . 11 . HN 1 1
56 1 1 1 1 12 ARG HA . 10 . HA 1 1
56 1 2 1 1 15 GLU H . 13 . HN 1 1
57 1 1 1 1 12 ARG HA . 10 . HA 1 1
57 1 2 1 1 15 GLU QB . 13 . HB* 1 1
58 1 1 1 1 12 ARG QB . 10 . HB* 1 1
58 1 2 1 1 12 ARG QD . 10 . HD* 1 1
59 1 1 1 1 12 ARG QB . 10 . HB* 1 1
59 1 2 1 1 12 ARG HE . 10 . HE 1 1
60 1 1 1 1 12 ARG QB . 10 . HB* 1 1
60 1 2 1 1 13 CYS H . 11 . HN 1 1
61 1 1 1 1 12 ARG HE . 10 . HE 1 1
61 1 2 1 1 12 ARG HG2 . 10 . HG2 1 1
62 1 1 1 1 12 ARG HE . 10 . HE 1 1
62 1 2 1 1 12 ARG HG3 . 10 . HG1 1 1
63 1 1 1 1 13 CYS H . 11 . HN 1 1
63 1 2 1 1 13 CYS HA . 11 . HA 1 1
64 1 1 1 1 13 CYS H . 11 . HN 1 1
64 1 2 1 1 13 CYS HB2 . 11 . HB2 1 1
65 1 1 1 1 13 CYS H . 11 . HN 1 1
65 1 2 1 1 13 CYS HB3 . 11 . HB1 1 1
66 1 1 1 1 13 CYS HA . 11 . HA 1 1
66 1 2 1 1 16 SER H . 14 . HN 1 1
67 1 1 1 1 13 CYS HA . 11 . HA 1 1
67 1 2 1 1 16 SER HB2 . 14 . HB2 1 1
68 1 1 1 1 13 CYS HA . 11 . HA 1 1
68 1 2 1 1 16 SER HB3 . 14 . HB1 1 1
69 1 1 1 1 14 ILE H . 12 . HN 1 1
69 1 2 1 1 14 ILE HA . 12 . HA 1 1
70 1 1 1 1 14 ILE H . 12 . HN 1 1
70 1 2 1 1 14 ILE HB . 12 . HB 1 1
71 1 1 1 1 14 ILE H . 12 . HN 1 1
71 1 2 1 1 14 ILE MD . 12 . HD1* 1 1
72 1 1 1 1 14 ILE H . 12 . HN 1 1
72 1 2 1 1 14 ILE HG12 . 12 . HG12 1 1
73 1 1 1 1 14 ILE H . 12 . HN 1 1
73 1 2 1 1 14 ILE HG13 . 12 . HG11 1 1
74 1 1 1 1 14 ILE H . 12 . HN 1 1
74 1 2 1 1 14 ILE MG . 12 . HG2* 1 1
75 1 1 1 1 14 ILE H . 12 . HN 1 1
75 1 2 1 1 15 GLU H . 13 . HN 1 1
76 1 1 1 1 14 ILE HA . 12 . HA 1 1
76 1 2 1 1 14 ILE HB . 12 . HB 1 1
77 1 1 1 1 14 ILE HA . 12 . HA 1 1
77 1 2 1 1 14 ILE MD . 12 . HD1* 1 1
78 1 1 1 1 14 ILE HA . 12 . HA 1 1
78 1 2 1 1 14 ILE HG12 . 12 . HG12 1 1
79 1 1 1 1 14 ILE HA . 12 . HA 1 1
79 1 2 1 1 14 ILE HG13 . 12 . HG11 1 1
80 1 1 1 1 14 ILE HA . 12 . HA 1 1
80 1 2 1 1 14 ILE MG . 12 . HG2* 1 1
81 1 1 1 1 14 ILE HA . 12 . HA 1 1
81 1 2 1 1 15 GLU H . 13 . HN 1 1
82 1 1 1 1 14 ILE HA . 12 . HA 1 1
82 1 2 1 1 17 LEU H . 15 . HN 1 1
83 1 1 1 1 14 ILE HA . 12 . HA 1 1
83 1 2 1 1 17 LEU HG . 15 . HG 1 1
84 1 1 1 1 14 ILE HB . 12 . HB 1 1
84 1 2 1 1 15 GLU H . 13 . HN 1 1
85 1 1 1 1 14 ILE HG12 . 12 . HG12 1 1
85 1 2 1 1 15 GLU H . 13 . HN 1 1
86 1 1 1 1 14 ILE HG13 . 12 . HG11 1 1
86 1 2 1 1 15 GLU H . 13 . HN 1 1
87 1 1 1 1 14 ILE MG . 12 . HG2* 1 1
87 1 2 1 1 15 GLU H . 13 . HN 1 1
88 1 1 1 1 15 GLU H . 13 . HN 1 1
88 1 2 1 1 15 GLU HA . 13 . HA 1 1
89 1 1 1 1 15 GLU H . 13 . HN 1 1
89 1 2 1 1 15 GLU QB . 13 . HB* 1 1
90 1 1 1 1 15 GLU H . 13 . HN 1 1
90 1 2 1 1 15 GLU HG2 . 13 . HG2 1 1
91 1 1 1 1 15 GLU H . 13 . HN 1 1
91 1 2 1 1 15 GLU HG3 . 13 . HG1 1 1
92 1 1 1 1 15 GLU H . 13 . HN 1 1
92 1 2 1 1 16 SER H . 14 . HN 1 1
93 1 1 1 1 15 GLU HA . 13 . HA 1 1
93 1 2 1 1 18 ILE H . 16 . HN 1 1
94 1 1 1 1 15 GLU HA . 13 . HA 1 1
94 1 2 1 1 18 ILE MD . 16 . HD1* 1 1
95 1 1 1 1 15 GLU HA . 13 . HA 1 1
95 1 2 1 1 18 ILE HG12 . 16 . HG12 1 1
96 1 1 1 1 15 GLU HA . 13 . HA 1 1
96 1 2 1 1 18 ILE HG13 . 16 . HG11 1 1
97 1 1 1 1 15 GLU HA . 13 . HA 1 1
97 1 2 1 1 18 ILE MG . 16 . HG2* 1 1
98 1 1 1 1 15 GLU QB . 13 . HB* 1 1
98 1 2 1 1 16 SER H . 14 . HN 1 1
99 1 1 1 1 16 SER H . 14 . HN 1 1
99 1 2 1 1 16 SER HA . 14 . HA 1 1
100 1 1 1 1 16 SER H . 14 . HN 1 1
100 1 2 1 1 16 SER HB2 . 14 . HB2 1 1
101 1 1 1 1 16 SER HA . 14 . HA 1 1
101 1 2 1 1 16 SER HB2 . 14 . HB2 1 1
102 1 1 1 1 16 SER HA . 14 . HA 1 1
102 1 2 1 1 16 SER HB3 . 14 . HB1 1 1
103 1 1 1 1 16 SER HA . 14 . HA 1 1
103 1 2 1 1 19 ALA MB . 17 . HB* 1 1
104 1 1 1 1 16 SER HB3 . 14 . HB1 1 1
104 1 2 1 1 17 LEU H . 15 . HN 1 1
105 1 1 1 1 17 LEU H . 15 . HN 1 1
105 1 2 1 1 17 LEU HA . 15 . HA 1 1
106 1 1 1 1 17 LEU H . 15 . HN 1 1
106 1 2 1 1 17 LEU HB2 . 15 . HB2 1 1
107 1 1 1 1 17 LEU H . 15 . HN 1 1
107 1 2 1 1 17 LEU HB3 . 15 . HB1 1 1
108 1 1 1 1 17 LEU H . 15 . HN 1 1
108 1 2 1 1 17 LEU MD1 . 15 . HD1* 1 1
109 1 1 1 1 17 LEU H . 15 . HN 1 1
109 1 2 1 1 17 LEU MD2 . 15 . HD2* 1 1
110 1 1 1 1 17 LEU H . 15 . HN 1 1
110 1 2 1 1 17 LEU HG . 15 . HG 1 1
111 1 1 1 1 17 LEU H . 15 . HN 1 1
111 1 2 1 1 18 ILE H . 16 . HN 1 1
112 1 1 1 1 17 LEU HA . 15 . HA 1 1
112 1 2 1 1 17 LEU HB2 . 15 . HB2 1 1
113 1 1 1 1 17 LEU HA . 15 . HA 1 1
113 1 2 1 1 17 LEU HB3 . 15 . HB1 1 1
114 1 1 1 1 17 LEU HA . 15 . HA 1 1
114 1 2 1 1 17 LEU MD2 . 15 . HD2* 1 1
115 1 1 1 1 17 LEU HA . 15 . HA 1 1
115 1 2 1 1 17 LEU HG . 15 . HG 1 1
116 1 1 1 1 17 LEU HA . 15 . HA 1 1
116 1 2 1 1 18 ILE H . 16 . HN 1 1
117 1 1 1 1 17 LEU HB2 . 15 . HB2 1 1
117 1 2 1 1 18 ILE H . 16 . HN 1 1
118 1 1 1 1 17 LEU HB3 . 15 . HB1 1 1
118 1 2 1 1 18 ILE H . 16 . HN 1 1
119 1 1 1 1 18 ILE H . 16 . HN 1 1
119 1 2 1 1 18 ILE HA . 16 . HA 1 1
120 1 1 1 1 18 ILE H . 16 . HN 1 1
120 1 2 1 1 18 ILE HB . 16 . HB 1 1
121 1 1 1 1 18 ILE H . 16 . HN 1 1
121 1 2 1 1 18 ILE MD . 16 . HD1* 1 1
122 1 1 1 1 18 ILE H . 16 . HN 1 1
122 1 2 1 1 18 ILE HG12 . 16 . HG12 1 1
123 1 1 1 1 18 ILE H . 16 . HN 1 1
123 1 2 1 1 18 ILE HG13 . 16 . HG11 1 1
124 1 1 1 1 18 ILE HA . 16 . HA 1 1
124 1 2 1 1 18 ILE HB . 16 . HB 1 1
125 1 1 1 1 18 ILE HA . 16 . HA 1 1
125 1 2 1 1 18 ILE HG12 . 16 . HG12 1 1
126 1 1 1 1 18 ILE HA . 16 . HA 1 1
126 1 2 1 1 18 ILE HG13 . 16 . HG11 1 1
127 1 1 1 1 18 ILE HA . 16 . HA 1 1
127 1 2 1 1 18 ILE MG . 16 . HG2* 1 1
128 1 1 1 1 18 ILE MG . 16 . HG2* 1 1
128 1 2 1 1 19 ALA H . 17 . HN 1 1
129 1 1 1 1 19 ALA H . 17 . HN 1 1
129 1 2 1 1 19 ALA HA . 17 . HA 1 1
130 1 1 1 1 19 ALA H . 17 . HN 1 1
130 1 2 1 1 19 ALA MB . 17 . HB* 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 . . . . . 3.34 2.59 4.09 1 1
2 1 . . . . . 3.28 2.45 4.11 1 1
3 1 . . . . . 2.76 2.19 3.34 1 1
4 1 . . . . . 3.72 2.81 4.64 1 1
5 1 . . . . . 3.12 2.44 3.79 1 1
6 1 . . . . . 2.87 2.27 3.47 1 1
7 1 . . . . . 4.2 2.91 5.49 1 1
8 1 . . . . . 3.24 2.52 3.95 1 1
9 1 . . . . . 3.36 2.6 4.12 1 1
10 1 . . . . . 3.62 2.6 4.63 1 1
11 1 . . . . . 2.6 2.1 3.1 1 1
12 1 . . . . . 3.17 2.55 3.78 1 1
13 1 . . . . . 2.66 2.11 3.2 1 1
14 1 . . . . . 3.12 2.44 3.79 1 1
15 1 . . . . . 3.8 2.84 4.76 1 1
16 1 . . . . . 3.62 2.6 4.63 1 1
17 1 . . . . . 3.46 2.66 4.26 1 1
18 1 . . . . . 3.44 2.65 4.23 1 1
19 1 . . . . . 3.07 2.41 3.73 1 1
20 1 . . . . . 2.37 1.92 2.82 1 1
21 1 . . . . . 2.37 1.92 2.82 1 1
22 1 . . . . . 3.58 2.73 4.42 1 1
23 1 . . . . . 2.56 1.95 3.16 1 1
24 1 . . . . . 2.23 1.7 2.77 1 1
25 1 . . . . . 3.56 2.72 4.4 1 1
26 1 . . . . . 3.5 2.59 4.41 1 1
27 1 . . . . . 3.01 2.19 3.84 1 1
28 1 . . . . . 3.34 2.59 4.09 1 1
29 1 . . . . . 2.26 1.83 2.69 1 1
30 1 . . . . . 3.28 2.55 4.01 1 1
31 1 . . . . . 2.52 1.84 3.19 1 1
32 1 . . . . . 3.79 2.71 4.87 1 1
33 1 . . . . . 3.04 2.39 3.7 1 1
34 1 . . . . . 2.74 2.06 3.42 1 1
35 1 . . . . . 3.13 2.35 3.91 1 1
36 1 . . . . . 2.46 1.88 3.04 1 1
37 1 . . . . . 2.79 2.14 3.45 1 1
38 1 . . . . . 2.52 1.92 3.12 1 1
39 1 . . . . . 2.73 2.17 3.29 1 1
40 1 . . . . . 2.94 2.21 3.67 1 1
41 1 . . . . . 3.31 2.57 4.05 1 1
42 1 . . . . . 3.1 2.43 3.77 1 1
43 1 . . . . . 3.2 2.5 3.9 1 1
44 1 . . . . . 2.73 2.21 3.25 1 1
45 1 . . . . . 3.71 2.95 4.47 1 1
46 1 . . . . . 2.92 2.3 3.53 1 1
47 1 . . . . . 2.72 2.05 3.4 1 1
48 1 . . . . . 4.2 2.95 5.45 1 1
49 1 . . . . . 3.31 2.57 4.06 1 1
50 1 . . . . . 2.91 2.29 3.52 1 1
51 1 . . . . . 2.33 1.85 2.8 1 1
52 1 . . . . . 3.15 2.42 3.88 1 1
53 1 . . . . . 2.84 2.3 3.38 1 1
54 1 . . . . . 2.94 2.38 3.5 1 1
55 1 . . . . . 2.96 2.34 3.58 1 1
56 1 . . . . . 4.0 2.93 5.08 1 1
57 1 . . . . . 2.52 1.92 3.12 1 1
58 1 . . . . . 2.87 2.08 3.65 1 1
59 1 . . . . . 3.75 2.75 4.75 1 1
60 1 . . . . . 2.5 1.88 3.12 1 1
61 1 . . . . . 3.93 2.9 4.96 1 1
62 1 . . . . . 3.77 2.83 4.71 1 1
63 1 . . . . . 2.92 2.3 3.53 1 1
64 1 . . . . . 2.87 2.26 3.47 1 1
65 1 . . . . . 2.67 2.12 3.22 1 1
66 1 . . . . . 3.91 2.89 4.92 1 1
67 1 . . . . . 3.19 2.57 3.81 1 1
68 1 . . . . . 3.19 2.57 3.81 1 1
69 1 . . . . . 2.58 2.04 3.12 1 1
70 1 . . . . . 2.35 1.87 2.83 1 1
71 1 . . . . . 3.71 2.66 4.76 1 1
72 1 . . . . . 2.97 2.34 3.61 1 1
73 1 . . . . . 2.73 2.17 3.29 1 1
74 1 . . . . . 3.13 2.28 3.99 1 1
75 1 . . . . . 2.66 2.11 3.2 1 1
76 1 . . . . . 2.63 2.13 3.13 1 1
77 1 . . . . . 2.99 2.22 3.76 1 1
78 1 . . . . . 2.94 2.38 3.5 1 1
79 1 . . . . . 3.05 2.46 3.64 1 1
80 1 . . . . . 2.77 2.04 3.5 1 1
81 1 . . . . . 3.05 2.4 3.71 1 1
82 1 . . . . . 3.44 2.65 4.23 1 1
83 1 . . . . . 3.42 2.75 4.09 1 1
84 1 . . . . . 2.92 2.3 3.54 1 1
85 1 . . . . . 4.29 3.03 5.55 1 1
86 1 . . . . . 4.09 2.97 5.21 1 1
87 1 . . . . . 3.41 2.47 4.35 1 1
88 1 . . . . . 2.76 2.19 3.33 1 1
89 1 . . . . . 2.67 2.0 3.34 1 1
90 1 . . . . . 3.58 2.73 4.42 1 1
91 1 . . . . . 3.33 2.58 4.08 1 1
92 1 . . . . . 2.88 2.28 3.49 1 1
93 1 . . . . . 3.65 2.77 4.53 1 1
94 1 . . . . . 3.15 2.34 3.96 1 1
95 1 . . . . . 3.54 2.83 4.25 1 1
96 1 . . . . . 2.82 2.28 3.36 1 1
97 1 . . . . . 3.13 2.33 3.93 1 1
98 1 . . . . . 3.15 2.36 3.94 1 1
99 1 . . . . . 3.22 2.51 3.93 1 1
100 1 . . . . . 3.26 2.54 3.98 1 1
101 1 . . . . . 2.31 1.87 2.75 1 1
102 1 . . . . . 2.23 1.81 2.65 1 1
103 1 . . . . . 2.77 2.04 3.5 1 1
104 1 . . . . . 3.5 2.69 4.31 1 1
105 1 . . . . . 2.94 2.32 3.56 1 1
106 1 . . . . . 2.7 2.14 3.26 1 1
107 1 . . . . . 3.19 2.49 3.89 1 1
108 1 . . . . . 3.68 2.64 4.72 1 1
109 1 . . . . . 3.81 2.72 4.9 1 1
110 1 . . . . . 2.85 2.25 3.45 1 1
111 1 . . . . . 2.56 2.04 3.08 1 1
112 1 . . . . . 2.89 2.34 3.44 1 1
113 1 . . . . . 2.57 2.08 3.06 1 1
114 1 . . . . . 2.6 1.9 3.29 1 1
115 1 . . . . . 2.71 2.19 3.23 1 1
116 1 . . . . . 3.42 2.64 4.21 1 1
117 1 . . . . . 3.38 2.61 4.14 1 1
118 1 . . . . . 3.71 2.8 4.62 1 1
119 1 . . . . . 2.6 2.06 3.14 1 1
120 1 . . . . . 2.84 2.25 3.44 1 1
121 1 . . . . . 3.78 2.7 4.86 1 1
122 1 . . . . . 3.1 2.43 3.77 1 1
123 1 . . . . . 2.92 2.3 3.53 1 1
124 1 . . . . . 2.53 2.05 3.01 1 1
125 1 . . . . . 3.08 2.48 3.67 1 1
126 1 . . . . . 3.19 2.57 3.81 1 1
127 1 . . . . . 2.52 1.84 3.19 1 1
128 1 . . . . . 3.13 2.28 3.99 1 1
129 1 . . . . . 2.97 2.34 3.61 1 1
130 1 . . . . . 2.9 2.11 3.69 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 3 LYS C C -14.506 3.048 -2.868 1.00 . A A . 1 LYS C 1 1
1 2 1 1 3 LYS CA C -14.899 3.083 -4.357 1.00 . A A . 1 LYS CA 1 1
1 3 1 1 3 LYS CB C -16.049 4.077 -4.602 1.00 . A A . 1 LYS CB 1 1
1 4 1 1 3 LYS CD C -17.696 4.826 -2.865 1.00 . A A . 1 LYS CD 1 1
1 5 1 1 3 LYS CE C -19.213 4.800 -2.651 1.00 . A A . 1 LYS CE 1 1
1 6 1 1 3 LYS CG C -17.289 3.674 -3.789 1.00 . A A . 1 LYS CG 1 1
1 7 1 1 3 LYS H H -14.622 1.102 -4.963 1.00 . A A . 1 LYS H 1 1
1 8 1 1 3 LYS HA H -14.046 3.363 -4.956 1.00 . A A . 1 LYS HA 1 1
1 9 1 1 3 LYS HB2 H -15.732 5.066 -4.306 1.00 . A A . 1 LYS HB2 1 1
1 10 1 1 3 LYS HB3 H -16.298 4.082 -5.652 1.00 . A A . 1 LYS HB3 1 1
1 11 1 1 3 LYS HD2 H -17.195 4.717 -1.914 1.00 . A A . 1 LYS HD2 1 1
1 12 1 1 3 LYS HD3 H -17.414 5.766 -3.315 1.00 . A A . 1 LYS HD3 1 1
1 13 1 1 3 LYS HE2 H -19.720 5.197 -3.520 1.00 . A A . 1 LYS HE2 1 1
1 14 1 1 3 LYS HE3 H -19.546 3.794 -2.447 1.00 . A A . 1 LYS HE3 1 1
1 15 1 1 3 LYS HG2 H -18.102 3.450 -4.464 1.00 . A A . 1 LYS HG2 1 1
1 16 1 1 3 LYS HG3 H -17.065 2.802 -3.194 1.00 . A A . 1 LYS HG3 1 1
1 17 1 1 3 LYS HZ1 H -19.087 6.623 -1.648 1.00 . A A . 1 LYS HZ1 1 1
1 18 1 1 3 LYS HZ2 H -18.974 5.265 -0.633 1.00 . A A . 1 LYS HZ2 1 1
1 19 1 1 3 LYS HZ3 H -20.477 5.724 -1.278 1.00 . A A . 1 LYS HZ3 1 1
1 20 1 1 3 LYS N N -15.419 1.749 -4.803 1.00 . A A . 1 LYS N 1 1
1 21 1 1 3 LYS NZ N -19.455 5.669 -1.463 1.00 . A A . 1 LYS NZ 1 1
1 22 1 1 3 LYS O O -14.750 3.986 -2.130 1.00 . A A . 1 LYS O 1 1
1 23 1 1 4 ILE C C -12.317 2.803 -0.683 1.00 . A A . 2 ILE C 1 1
1 24 1 1 4 ILE CA C -13.480 1.856 -1.010 1.00 . A A . 2 ILE CA 1 1
1 25 1 1 4 ILE CB C -13.060 0.391 -0.905 1.00 . A A . 2 ILE CB 1 1
1 26 1 1 4 ILE CD1 C -14.399 -0.211 1.105 1.00 . A A . 2 ILE CD1 1 1
1 27 1 1 4 ILE CG1 C -12.989 -0.009 0.543 1.00 . A A . 2 ILE CG1 1 1
1 28 1 1 4 ILE CG2 C -11.682 0.175 -1.549 1.00 . A A . 2 ILE CG2 1 1
1 29 1 1 4 ILE H H -13.701 1.229 -3.022 1.00 . A A . 2 ILE H 1 1
1 30 1 1 4 ILE HA H -14.306 2.048 -0.364 1.00 . A A . 2 ILE HA 1 1
1 31 1 1 4 ILE HB H -13.787 -0.226 -1.409 1.00 . A A . 2 ILE HB 1 1
1 32 1 1 4 ILE HD11 H -14.987 -0.786 0.404 1.00 . A A . 2 ILE HD11 1 1
1 33 1 1 4 ILE HD12 H -14.865 0.750 1.263 1.00 . A A . 2 ILE HD12 1 1
1 34 1 1 4 ILE HD13 H -14.339 -0.741 2.044 1.00 . A A . 2 ILE HD13 1 1
1 35 1 1 4 ILE HG12 H -12.440 -0.922 0.602 1.00 . A A . 2 ILE HG12 1 1
1 36 1 1 4 ILE HG13 H -12.485 0.762 1.095 1.00 . A A . 2 ILE HG13 1 1
1 37 1 1 4 ILE HG21 H -10.922 0.641 -0.939 1.00 . A A . 2 ILE HG21 1 1
1 38 1 1 4 ILE HG22 H -11.668 0.613 -2.536 1.00 . A A . 2 ILE HG22 1 1
1 39 1 1 4 ILE HG23 H -11.482 -0.884 -1.624 1.00 . A A . 2 ILE HG23 1 1
1 40 1 1 4 ILE N N -13.894 1.973 -2.425 1.00 . A A . 2 ILE N 1 1
1 41 1 1 4 ILE O O -12.109 3.164 0.460 1.00 . A A . 2 ILE O 1 1
1 42 1 1 5 SER C C -9.238 3.392 -0.798 1.00 . A A . 3 SER C 1 1
1 43 1 1 5 SER CA C -10.395 4.113 -1.509 1.00 . A A . 3 SER CA 1 1
1 44 1 1 5 SER CB C -10.898 5.302 -0.681 1.00 . A A . 3 SER CB 1 1
1 45 1 1 5 SER H H -11.788 2.861 -2.579 1.00 . A A . 3 SER H 1 1
1 46 1 1 5 SER HA H -10.063 4.465 -2.470 1.00 . A A . 3 SER HA 1 1
1 47 1 1 5 SER HB2 H -11.960 5.215 -0.524 1.00 . A A . 3 SER HB2 1 1
1 48 1 1 5 SER HB3 H -10.394 5.310 0.273 1.00 . A A . 3 SER HB3 1 1
1 49 1 1 5 SER HG H -10.937 7.240 -0.845 1.00 . A A . 3 SER HG 1 1
1 50 1 1 5 SER N N -11.571 3.190 -1.688 1.00 . A A . 3 SER N 1 1
1 51 1 1 5 SER O O -8.175 3.225 -1.365 1.00 . A A . 3 SER O 1 1
1 52 1 1 5 SER OG O -10.628 6.508 -1.383 1.00 . A A . 3 SER OG 1 1
1 53 1 1 6 SER C C -7.114 3.137 1.342 1.00 . A A . 4 SER C 1 1
1 54 1 1 6 SER CA C -8.365 2.250 1.199 1.00 . A A . 4 SER CA 1 1
1 55 1 1 6 SER CB C -8.055 0.983 0.393 1.00 . A A . 4 SER CB 1 1
1 56 1 1 6 SER H H -10.309 3.116 0.858 1.00 . A A . 4 SER H 1 1
1 57 1 1 6 SER HA H -8.733 1.975 2.175 1.00 . A A . 4 SER HA 1 1
1 58 1 1 6 SER HB2 H -8.964 0.593 -0.033 1.00 . A A . 4 SER HB2 1 1
1 59 1 1 6 SER HB3 H -7.361 1.222 -0.402 1.00 . A A . 4 SER HB3 1 1
1 60 1 1 6 SER HG H -7.129 -0.698 0.712 1.00 . A A . 4 SER HG 1 1
1 61 1 1 6 SER N N -9.440 2.965 0.433 1.00 . A A . 4 SER N 1 1
1 62 1 1 6 SER O O -6.226 3.099 0.509 1.00 . A A . 4 SER O 1 1
1 63 1 1 6 SER OG O -7.487 0.007 1.256 1.00 . A A . 4 SER OG 1 1
1 64 1 1 7 PRO C C -4.737 4.054 3.293 1.00 . A A . 5 PRO C 1 1
1 65 1 1 7 PRO CA C -5.932 4.813 2.674 1.00 . A A . 5 PRO CA 1 1
1 66 1 1 7 PRO CB C -6.499 5.815 3.676 1.00 . A A . 5 PRO CB 1 1
1 67 1 1 7 PRO CD C -8.116 4.013 3.449 1.00 . A A . 5 PRO CD 1 1
1 68 1 1 7 PRO CG C -7.616 5.097 4.370 1.00 . A A . 5 PRO CG 1 1
1 69 1 1 7 PRO HA H -5.633 5.325 1.774 1.00 . A A . 5 PRO HA 1 1
1 70 1 1 7 PRO HB2 H -5.738 6.105 4.387 1.00 . A A . 5 PRO HB2 1 1
1 71 1 1 7 PRO HB3 H -6.883 6.682 3.162 1.00 . A A . 5 PRO HB3 1 1
1 72 1 1 7 PRO HD2 H -8.212 3.079 3.985 1.00 . A A . 5 PRO HD2 1 1
1 73 1 1 7 PRO HD3 H -9.059 4.297 3.008 1.00 . A A . 5 PRO HD3 1 1
1 74 1 1 7 PRO HG2 H -7.251 4.658 5.288 1.00 . A A . 5 PRO HG2 1 1
1 75 1 1 7 PRO HG3 H -8.418 5.787 4.586 1.00 . A A . 5 PRO HG3 1 1
1 76 1 1 7 PRO N N -7.084 3.908 2.409 1.00 . A A . 5 PRO N 1 1
1 77 1 1 7 PRO O O -3.915 4.640 3.973 1.00 . A A . 5 PRO O 1 1
1 78 1 1 8 THR C C -2.231 2.166 2.779 1.00 . A A . 6 THR C 1 1
1 79 1 1 8 THR CA C -3.489 1.985 3.645 1.00 . A A . 6 THR CA 1 1
1 80 1 1 8 THR CB C -3.943 0.518 3.644 1.00 . A A . 6 THR CB 1 1
1 81 1 1 8 THR CG2 C -4.773 0.254 4.898 1.00 . A A . 6 THR CG2 1 1
1 82 1 1 8 THR H H -5.296 2.306 2.521 1.00 . A A . 6 THR H 1 1
1 83 1 1 8 THR HA H -3.301 2.301 4.660 1.00 . A A . 6 THR HA 1 1
1 84 1 1 8 THR HB H -3.076 -0.125 3.653 1.00 . A A . 6 THR HB 1 1
1 85 1 1 8 THR HG1 H -4.130 -0.066 1.794 1.00 . A A . 6 THR HG1 1 1
1 86 1 1 8 THR HG21 H -5.818 0.424 4.682 1.00 . A A . 6 THR HG21 1 1
1 87 1 1 8 THR HG22 H -4.454 0.925 5.683 1.00 . A A . 6 THR HG22 1 1
1 88 1 1 8 THR HG23 H -4.631 -0.767 5.217 1.00 . A A . 6 THR HG23 1 1
1 89 1 1 8 THR N N -4.630 2.763 3.068 1.00 . A A . 6 THR N 1 1
1 90 1 1 8 THR O O -1.969 1.387 1.881 1.00 . A A . 6 THR O 1 1
1 91 1 1 8 THR OG1 O -4.722 0.245 2.483 1.00 . A A . 6 THR OG1 1 1
1 92 1 1 9 GLU C C 0.884 2.398 2.592 1.00 . A A . 7 GLU C 1 1
1 93 1 1 9 GLU CA C -0.207 3.423 2.236 1.00 . A A . 7 GLU CA 1 1
1 94 1 1 9 GLU CB C 0.250 4.838 2.599 1.00 . A A . 7 GLU CB 1 1
1 95 1 1 9 GLU CD C -1.069 6.962 2.745 1.00 . A A . 7 GLU CD 1 1
1 96 1 1 9 GLU CG C -0.568 5.863 1.806 1.00 . A A . 7 GLU CG 1 1
1 97 1 1 9 GLU H H -1.681 3.807 3.768 1.00 . A A . 7 GLU H 1 1
1 98 1 1 9 GLU HA H -0.431 3.373 1.181 1.00 . A A . 7 GLU HA 1 1
1 99 1 1 9 GLU HB2 H 0.107 5.002 3.658 1.00 . A A . 7 GLU HB2 1 1
1 100 1 1 9 GLU HB3 H 1.296 4.952 2.356 1.00 . A A . 7 GLU HB3 1 1
1 101 1 1 9 GLU HG2 H 0.053 6.300 1.037 1.00 . A A . 7 GLU HG2 1 1
1 102 1 1 9 GLU HG3 H -1.413 5.371 1.347 1.00 . A A . 7 GLU HG3 1 1
1 103 1 1 9 GLU N N -1.450 3.190 3.042 1.00 . A A . 7 GLU N 1 1
1 104 1 1 9 GLU O O 1.860 2.262 1.877 1.00 . A A . 7 GLU O 1 1
1 105 1 1 9 GLU OE1 O -2.134 6.788 3.315 1.00 . A A . 7 GLU OE1 1 1
1 106 1 1 9 GLU OE2 O -0.380 7.961 2.878 1.00 . A A . 7 GLU OE2 1 1
1 107 1 1 10 . C C 1.927 -0.396 2.976 1.00 . A A . 8 TPO C 1 1
1 108 1 1 10 . CA C 1.762 0.668 4.074 1.00 . A A . 8 TPO CA 1 1
1 109 1 1 10 . CB C 1.248 0.033 5.373 1.00 . A A . 8 TPO CB 1 1
1 110 1 1 10 . CG2 C 2.334 -0.866 5.940 1.00 . A A . 8 TPO CG2 1 1
1 111 1 1 10 . H H -0.053 1.801 4.250 1.00 . A A . 8 TPO H 1 1
1 112 1 1 10 . HA H 2.706 1.156 4.259 1.00 . A A . 8 TPO HA 1 1
1 113 1 1 10 . HB H 0.369 -0.562 5.176 1.00 . A A . 8 TPO HB 1 1
1 114 1 1 10 . HG21 H 3.063 -0.261 6.456 1.00 . A A . 8 TPO HG21 1 1
1 115 1 1 10 . HG22 H 2.811 -1.397 5.131 1.00 . A A . 8 TPO HG22 1 1
1 116 1 1 10 . HG23 H 1.894 -1.570 6.628 1.00 . A A . 8 TPO HG23 1 1
1 117 1 1 10 . N N 0.733 1.677 3.685 1.00 . A A . 8 TPO N 1 1
1 118 1 1 10 . O O 3.020 -0.866 2.733 1.00 . A A . 8 TPO O 1 1
1 119 1 1 10 . O1P O -0.172 1.599 8.561 1.00 . A A . 8 TPO O1P 1 1
1 120 1 1 10 . O2P O -0.806 -0.622 7.313 1.00 . A A . 8 TPO O2P 1 1
1 121 1 1 10 . O3P O -1.547 1.762 6.319 1.00 . A A . 8 TPO O3P 1 1
1 122 1 1 10 . OG1 O 0.934 1.052 6.316 1.00 . A A . 8 TPO OG1 1 1
1 123 1 1 10 . P P -0.453 0.930 7.158 1.00 . A A . 8 TPO P 1 1
1 124 1 1 11 GLU C C 1.774 -1.234 0.028 1.00 . A A . 9 GLU C 1 1
1 125 1 1 11 GLU CA C 0.975 -1.796 1.216 1.00 . A A . 9 GLU CA 1 1
1 126 1 1 11 GLU CB C -0.469 -2.135 0.806 1.00 . A A . 9 GLU CB 1 1
1 127 1 1 11 GLU CD C -1.425 -1.289 -1.355 1.00 . A A . 9 GLU CD 1 1
1 128 1 1 11 GLU CG C -1.131 -0.937 0.107 1.00 . A A . 9 GLU CG 1 1
1 129 1 1 11 GLU H H -0.011 -0.371 2.506 1.00 . A A . 9 GLU H 1 1
1 130 1 1 11 GLU HA H 1.459 -2.681 1.598 1.00 . A A . 9 GLU HA 1 1
1 131 1 1 11 GLU HB2 H -0.458 -2.979 0.132 1.00 . A A . 9 GLU HB2 1 1
1 132 1 1 11 GLU HB3 H -1.039 -2.391 1.687 1.00 . A A . 9 GLU HB3 1 1
1 133 1 1 11 GLU HG2 H -2.055 -0.695 0.611 1.00 . A A . 9 GLU HG2 1 1
1 134 1 1 11 GLU HG3 H -0.470 -0.085 0.143 1.00 . A A . 9 GLU HG3 1 1
1 135 1 1 11 GLU N N 0.859 -0.770 2.304 1.00 . A A . 9 GLU N 1 1
1 136 1 1 11 GLU O O 2.363 -1.977 -0.734 1.00 . A A . 9 GLU O 1 1
1 137 1 1 11 GLU OE1 O -0.486 -1.350 -2.133 1.00 . A A . 9 GLU OE1 1 1
1 138 1 1 11 GLU OE2 O -2.586 -1.489 -1.673 1.00 . A A . 9 GLU OE2 1 1
1 139 1 1 12 ARG C C 4.048 0.832 -0.863 1.00 . A A . 10 ARG C 1 1
1 140 1 1 12 ARG CA C 2.572 0.685 -1.252 1.00 . A A . 10 ARG CA 1 1
1 141 1 1 12 ARG CB C 1.931 2.057 -1.471 1.00 . A A . 10 ARG CB 1 1
1 142 1 1 12 ARG CD C 1.016 2.136 -3.801 1.00 . A A . 10 ARG CD 1 1
1 143 1 1 12 ARG CG C 0.674 1.898 -2.327 1.00 . A A . 10 ARG CG 1 1
1 144 1 1 12 ARG CZ C -0.975 1.171 -4.801 1.00 . A A . 10 ARG CZ 1 1
1 145 1 1 12 ARG H H 1.329 0.649 0.505 1.00 . A A . 10 ARG H 1 1
1 146 1 1 12 ARG HA H 2.473 0.088 -2.144 1.00 . A A . 10 ARG HA 1 1
1 147 1 1 12 ARG HB2 H 1.664 2.489 -0.516 1.00 . A A . 10 ARG HB2 1 1
1 148 1 1 12 ARG HB3 H 2.630 2.706 -1.977 1.00 . A A . 10 ARG HB3 1 1
1 149 1 1 12 ARG HD2 H 1.581 3.052 -3.911 1.00 . A A . 10 ARG HD2 1 1
1 150 1 1 12 ARG HD3 H 1.572 1.301 -4.198 1.00 . A A . 10 ARG HD3 1 1
1 151 1 1 12 ARG HE H -0.660 3.133 -4.719 1.00 . A A . 10 ARG HE 1 1
1 152 1 1 12 ARG HG2 H 0.281 0.900 -2.206 1.00 . A A . 10 ARG HG2 1 1
1 153 1 1 12 ARG HG3 H -0.064 2.614 -2.011 1.00 . A A . 10 ARG HG3 1 1
1 154 1 1 12 ARG HH11 H 0.018 0.852 -6.514 1.00 . A A . 10 ARG HH11 1 1
1 155 1 1 12 ARG HH12 H -1.220 -0.301 -6.142 1.00 . A A . 10 ARG HH12 1 1
1 156 1 1 12 ARG HH21 H -2.128 1.240 -3.160 1.00 . A A . 10 ARG HH21 1 1
1 157 1 1 12 ARG HH22 H -2.438 -0.081 -4.237 1.00 . A A . 10 ARG HH22 1 1
1 158 1 1 12 ARG N N 1.805 0.071 -0.126 1.00 . A A . 10 ARG N 1 1
1 159 1 1 12 ARG NE N -0.300 2.249 -4.493 1.00 . A A . 10 ARG NE 1 1
1 160 1 1 12 ARG NH1 N -0.704 0.524 -5.905 1.00 . A A . 10 ARG NH1 1 1
1 161 1 1 12 ARG NH2 N -1.921 0.743 -4.004 1.00 . A A . 10 ARG NH2 1 1
1 162 1 1 12 ARG O O 4.931 0.532 -1.643 1.00 . A A . 10 ARG O 1 1
1 163 1 1 13 CYS C C 6.392 0.076 0.992 1.00 . A A . 11 CYS C 1 1
1 164 1 1 13 CYS CA C 5.736 1.449 0.794 1.00 . A A . 11 CYS CA 1 1
1 165 1 1 13 CYS CB C 5.652 2.204 2.124 1.00 . A A . 11 CYS CB 1 1
1 166 1 1 13 CYS H H 3.582 1.515 0.950 1.00 . A A . 11 CYS H 1 1
1 167 1 1 13 CYS HA H 6.295 2.031 0.075 1.00 . A A . 11 CYS HA 1 1
1 168 1 1 13 CYS HB2 H 4.945 3.016 2.033 1.00 . A A . 11 CYS HB2 1 1
1 169 1 1 13 CYS HB3 H 5.326 1.529 2.901 1.00 . A A . 11 CYS HB3 1 1
1 170 1 1 13 CYS HG H 7.337 2.933 3.503 1.00 . A A . 11 CYS HG 1 1
1 171 1 1 13 CYS N N 4.317 1.286 0.342 1.00 . A A . 11 CYS N 1 1
1 172 1 1 13 CYS O O 7.538 -0.123 0.638 1.00 . A A . 11 CYS O 1 1
1 173 1 1 13 CYS SG S 7.281 2.870 2.547 1.00 . A A . 11 CYS SG 1 1
1 174 1 1 14 ILE C C 6.565 -2.856 0.374 1.00 . A A . 12 ILE C 1 1
1 175 1 1 14 ILE CA C 6.244 -2.232 1.741 1.00 . A A . 12 ILE CA 1 1
1 176 1 1 14 ILE CB C 5.127 -2.988 2.465 1.00 . A A . 12 ILE CB 1 1
1 177 1 1 14 ILE CD1 C 6.204 -3.450 4.704 1.00 . A A . 12 ILE CD1 1 1
1 178 1 1 14 ILE CG1 C 5.151 -2.620 3.959 1.00 . A A . 12 ILE CG1 1 1
1 179 1 1 14 ILE CG2 C 5.301 -4.488 2.279 1.00 . A A . 12 ILE CG2 1 1
1 180 1 1 14 ILE H H 4.747 -0.710 1.814 1.00 . A A . 12 ILE H 1 1
1 181 1 1 14 ILE HA H 7.128 -2.186 2.358 1.00 . A A . 12 ILE HA 1 1
1 182 1 1 14 ILE HB H 4.176 -2.694 2.045 1.00 . A A . 12 ILE HB 1 1
1 183 1 1 14 ILE HD11 H 7.113 -3.487 4.121 1.00 . A A . 12 ILE HD11 1 1
1 184 1 1 14 ILE HD12 H 5.832 -4.453 4.854 1.00 . A A . 12 ILE HD12 1 1
1 185 1 1 14 ILE HD13 H 6.408 -2.995 5.662 1.00 . A A . 12 ILE HD13 1 1
1 186 1 1 14 ILE HG12 H 5.388 -1.571 4.062 1.00 . A A . 12 ILE HG12 1 1
1 187 1 1 14 ILE HG13 H 4.179 -2.807 4.385 1.00 . A A . 12 ILE HG13 1 1
1 188 1 1 14 ILE HG21 H 4.719 -5.011 3.020 1.00 . A A . 12 ILE HG21 1 1
1 189 1 1 14 ILE HG22 H 6.342 -4.744 2.385 1.00 . A A . 12 ILE HG22 1 1
1 190 1 1 14 ILE HG23 H 4.959 -4.759 1.293 1.00 . A A . 12 ILE HG23 1 1
1 191 1 1 14 ILE N N 5.672 -0.878 1.541 1.00 . A A . 12 ILE N 1 1
1 192 1 1 14 ILE O O 7.623 -3.421 0.179 1.00 . A A . 12 ILE O 1 1
1 193 1 1 15 GLU C C 7.043 -2.505 -2.631 1.00 . A A . 13 GLU C 1 1
1 194 1 1 15 GLU CA C 5.920 -3.293 -1.941 1.00 . A A . 13 GLU CA 1 1
1 195 1 1 15 GLU CB C 4.601 -3.133 -2.705 1.00 . A A . 13 GLU CB 1 1
1 196 1 1 15 GLU CD C 4.167 -5.482 -3.460 1.00 . A A . 13 GLU CD 1 1
1 197 1 1 15 GLU CG C 3.731 -4.377 -2.493 1.00 . A A . 13 GLU CG 1 1
1 198 1 1 15 GLU H H 4.826 -2.255 -0.394 1.00 . A A . 13 GLU H 1 1
1 199 1 1 15 GLU HA H 6.185 -4.340 -1.873 1.00 . A A . 13 GLU HA 1 1
1 200 1 1 15 GLU HB2 H 4.077 -2.259 -2.343 1.00 . A A . 13 GLU HB2 1 1
1 201 1 1 15 GLU HB3 H 4.807 -3.017 -3.758 1.00 . A A . 13 GLU HB3 1 1
1 202 1 1 15 GLU HG2 H 3.841 -4.724 -1.475 1.00 . A A . 13 GLU HG2 1 1
1 203 1 1 15 GLU HG3 H 2.697 -4.127 -2.678 1.00 . A A . 13 GLU HG3 1 1
1 204 1 1 15 GLU N N 5.664 -2.732 -0.576 1.00 . A A . 13 GLU N 1 1
1 205 1 1 15 GLU O O 7.802 -3.056 -3.404 1.00 . A A . 13 GLU O 1 1
1 206 1 1 15 GLU OE1 O 5.086 -6.210 -3.122 1.00 . A A . 13 GLU OE1 1 1
1 207 1 1 15 GLU OE2 O 3.574 -5.581 -4.522 1.00 . A A . 13 GLU OE2 1 1
1 208 1 1 16 SER C C 9.619 -0.984 -2.549 1.00 . A A . 14 SER C 1 1
1 209 1 1 16 SER CA C 8.256 -0.409 -2.967 1.00 . A A . 14 SER CA 1 1
1 210 1 1 16 SER CB C 8.057 1.021 -2.438 1.00 . A A . 14 SER CB 1 1
1 211 1 1 16 SER H H 6.547 -0.806 -1.706 1.00 . A A . 14 SER H 1 1
1 212 1 1 16 SER HA H 8.160 -0.421 -4.041 1.00 . A A . 14 SER HA 1 1
1 213 1 1 16 SER HB2 H 8.369 1.729 -3.184 1.00 . A A . 14 SER HB2 1 1
1 214 1 1 16 SER HB3 H 7.009 1.176 -2.224 1.00 . A A . 14 SER HB3 1 1
1 215 1 1 16 SER HG H 8.740 2.142 -1.000 1.00 . A A . 14 SER HG 1 1
1 216 1 1 16 SER N N 7.164 -1.224 -2.342 1.00 . A A . 14 SER N 1 1
1 217 1 1 16 SER O O 10.543 -1.048 -3.337 1.00 . A A . 14 SER O 1 1
1 218 1 1 16 SER OG O 8.828 1.222 -1.259 1.00 . A A . 14 SER OG 1 1
1 219 1 1 17 LEU C C 11.130 -3.462 -1.395 1.00 . A A . 15 LEU C 1 1
1 220 1 1 17 LEU CA C 11.012 -2.036 -0.839 1.00 . A A . 15 LEU CA 1 1
1 221 1 1 17 LEU CB C 10.910 -2.062 0.693 1.00 . A A . 15 LEU CB 1 1
1 222 1 1 17 LEU CD1 C 10.299 -0.655 2.669 1.00 . A A . 15 LEU CD1 1 1
1 223 1 1 17 LEU CD2 C 12.241 -0.011 1.233 1.00 . A A . 15 LEU CD2 1 1
1 224 1 1 17 LEU CG C 10.840 -0.631 1.238 1.00 . A A . 15 LEU CG 1 1
1 225 1 1 17 LEU H H 8.960 -1.385 -0.711 1.00 . A A . 15 LEU H 1 1
1 226 1 1 17 LEU HA H 11.854 -1.437 -1.147 1.00 . A A . 15 LEU HA 1 1
1 227 1 1 17 LEU HB2 H 10.020 -2.601 0.983 1.00 . A A . 15 LEU HB2 1 1
1 228 1 1 17 LEU HB3 H 11.778 -2.558 1.101 1.00 . A A . 15 LEU HB3 1 1
1 229 1 1 17 LEU HD11 H 10.951 -1.251 3.291 1.00 . A A . 15 LEU HD11 1 1
1 230 1 1 17 LEU HD12 H 9.308 -1.085 2.672 1.00 . A A . 15 LEU HD12 1 1
1 231 1 1 17 LEU HD13 H 10.256 0.353 3.055 1.00 . A A . 15 LEU HD13 1 1
1 232 1 1 17 LEU HD21 H 12.627 0.001 0.224 1.00 . A A . 15 LEU HD21 1 1
1 233 1 1 17 LEU HD22 H 12.896 -0.596 1.862 1.00 . A A . 15 LEU HD22 1 1
1 234 1 1 17 LEU HD23 H 12.188 0.999 1.610 1.00 . A A . 15 LEU HD23 1 1
1 235 1 1 17 LEU HG H 10.181 -0.042 0.617 1.00 . A A . 15 LEU HG 1 1
1 236 1 1 17 LEU N N 9.731 -1.430 -1.316 1.00 . A A . 15 LEU N 1 1
1 237 1 1 17 LEU O O 12.202 -3.908 -1.759 1.00 . A A . 15 LEU O 1 1
1 238 1 1 18 ILE C C 10.481 -5.541 -3.490 1.00 . A A . 16 ILE C 1 1
1 239 1 1 18 ILE CA C 10.033 -5.562 -2.019 1.00 . A A . 16 ILE CA 1 1
1 240 1 1 18 ILE CB C 8.578 -6.048 -1.895 1.00 . A A . 16 ILE CB 1 1
1 241 1 1 18 ILE CD1 C 6.756 -6.548 -0.247 1.00 . A A . 16 ILE CD1 1 1
1 242 1 1 18 ILE CG1 C 8.263 -6.349 -0.425 1.00 . A A . 16 ILE CG1 1 1
1 243 1 1 18 ILE CG2 C 8.371 -7.317 -2.728 1.00 . A A . 16 ILE CG2 1 1
1 244 1 1 18 ILE H H 9.175 -3.770 -1.180 1.00 . A A . 16 ILE H 1 1
1 245 1 1 18 ILE HA H 10.684 -6.192 -1.435 1.00 . A A . 16 ILE HA 1 1
1 246 1 1 18 ILE HB H 7.913 -5.276 -2.254 1.00 . A A . 16 ILE HB 1 1
1 247 1 1 18 ILE HD11 H 6.253 -5.597 -0.342 1.00 . A A . 16 ILE HD11 1 1
1 248 1 1 18 ILE HD12 H 6.561 -6.962 0.731 1.00 . A A . 16 ILE HD12 1 1
1 249 1 1 18 ILE HD13 H 6.390 -7.225 -1.004 1.00 . A A . 16 ILE HD13 1 1
1 250 1 1 18 ILE HG12 H 8.782 -7.246 -0.123 1.00 . A A . 16 ILE HG12 1 1
1 251 1 1 18 ILE HG13 H 8.588 -5.522 0.188 1.00 . A A . 16 ILE HG13 1 1
1 252 1 1 18 ILE HG21 H 8.525 -7.092 -3.772 1.00 . A A . 16 ILE HG21 1 1
1 253 1 1 18 ILE HG22 H 7.363 -7.678 -2.584 1.00 . A A . 16 ILE HG22 1 1
1 254 1 1 18 ILE HG23 H 9.074 -8.074 -2.413 1.00 . A A . 16 ILE HG23 1 1
1 255 1 1 18 ILE N N 10.022 -4.167 -1.473 1.00 . A A . 16 ILE N 1 1
1 256 1 1 18 ILE O O 11.261 -6.370 -3.919 1.00 . A A . 16 ILE O 1 1
1 257 1 1 19 ALA C C 11.809 -3.934 -5.826 1.00 . A A . 17 ALA C 1 1
1 258 1 1 19 ALA CA C 10.387 -4.499 -5.696 1.00 . A A . 17 ALA CA 1 1
1 259 1 1 19 ALA CB C 9.368 -3.545 -6.326 1.00 . A A . 17 ALA CB 1 1
1 260 1 1 19 ALA H H 9.371 -3.935 -3.878 1.00 . A A . 17 ALA H 1 1
1 261 1 1 19 ALA HA H 10.322 -5.468 -6.166 1.00 . A A . 17 ALA HA 1 1
1 262 1 1 19 ALA HB1 H 8.407 -4.034 -6.387 1.00 . A A . 17 ALA HB1 1 1
1 263 1 1 19 ALA HB2 H 9.696 -3.271 -7.318 1.00 . A A . 17 ALA HB2 1 1
1 264 1 1 19 ALA HB3 H 9.281 -2.656 -5.718 1.00 . A A . 17 ALA HB3 1 1
1 265 1 1 19 ALA N N 9.994 -4.592 -4.255 1.00 . A A . 17 ALA N 1 1
1 266 1 1 19 ALA O O 12.096 -2.936 -5.182 1.00 . A A . 17 ALA O 1 1
1 267 1 1 19 ALA OXT O 12.586 -4.512 -6.567 1.00 . A A . 17 ALA OXT 1 1
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