NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
374268 |
1edp   |
2262 | cing | 4-filtered-FRED | STAR | entry | full | 138 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1edp
# This FRED archive file contains, for PDB entry <1edp>:
#
# - 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_1edp
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1edp
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "all disulfide bound"
_Assembly.Molecular_mass 1947.28
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 $ENDOTHELIN_1_PRECURSOR A . 1 1
stop_
save_
save_ENDOTHELIN_1_PRECURSOR
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "ENDOTHELIN 1 PRECURSOR"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code CSCSSLMDKECVYFCHL
_Entity.Number_of_monomers 17
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 CYS . 1 1
2 SER . 1 1
3 CYS . 1 1
4 SER . 1 1
5 SER . 1 1
6 LEU . 1 1
7 MET . 1 1
8 ASP . 1 1
9 LYS . 1 1
10 GLU . 1 1
11 CYS . 1 1
12 VAL . 1 1
13 TYR . 1 1
14 PHE . 1 1
15 CYS . 1 1
16 HIS . 1 1
17 LEU . 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
CYS 1 1 1 1
SER 2 2 1 1
CYS 3 3 1 1
SER 4 4 1 1
SER 5 5 1 1
LEU 6 6 1 1
MET 7 7 1 1
ASP 8 8 1 1
LYS 9 9 1 1
GLU 10 10 1 1
CYS 11 11 1 1
VAL 12 12 1 1
TYR 13 13 1 1
PHE 14 14 1 1
CYS 15 15 1 1
HIS 16 16 1 1
LEU 17 17 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
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
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 1 CYS HA . 1 . HA 1 1
1 1 2 1 1 2 SER H . 2 . HN 1 1
2 1 1 1 1 1 CYS HA . 1 . HA 1 1
2 1 2 1 1 14 PHE QD . 14 . HD* 1 1
3 1 1 1 1 1 CYS HA . 1 . HA 1 1
3 1 2 1 1 14 PHE QE . 14 . HE* 1 1
4 1 1 1 1 1 CYS HA . 1 . HA 1 1
4 1 2 1 1 17 LEU HA . 17 . HA 1 1
5 1 1 1 1 1 CYS QB . 1 . HB* 1 1
5 1 2 1 1 14 PHE QD . 14 . HD* 1 1
6 1 1 1 1 1 CYS QB . 1 . HB* 1 1
6 1 2 1 1 14 PHE QE . 14 . HE* 1 1
7 1 1 1 1 2 SER H . 2 . HN 1 1
7 1 2 1 1 17 LEU HA . 17 . HA 1 1
8 1 1 1 1 2 SER HA . 2 . HA 1 1
8 1 2 1 1 5 SER QB . 5 . HB* 1 1
9 1 1 1 1 2 SER HA . 2 . HA 1 1
9 1 2 1 1 6 LEU QD . 6 . HD* 1 1
10 1 1 1 1 2 SER HA . 2 . HA 1 1
10 1 2 1 1 15 CYS QB . 15 . HB* 1 1
11 1 1 1 1 2 SER HA . 2 . HA 1 1
11 1 2 1 1 16 HIS QB . 16 . HB* 1 1
12 1 1 1 1 2 SER HA . 2 . HA 1 1
12 1 2 1 1 16 HIS HD2 . 16 . HD2 1 1
13 1 1 1 1 2 SER QB . 2 . HB* 1 1
13 1 2 1 1 4 SER H . 4 . HN 1 1
14 1 1 1 1 2 SER QB . 2 . HB* 1 1
14 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
15 1 1 1 1 2 SER QB . 2 . HB* 1 1
15 1 2 1 1 16 HIS HD2 . 16 . HD2 1 1
16 1 1 1 1 3 CYS H . 3 . HN 1 1
16 1 2 1 1 3 CYS QB . 3 . HB* 1 1
17 1 1 1 1 3 CYS H . 3 . HN 1 1
17 1 2 1 1 6 LEU QD . 6 . HD* 1 1
18 1 1 1 1 3 CYS H . 3 . HN 1 1
18 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
19 1 1 1 1 3 CYS H . 3 . HN 1 1
19 1 2 1 1 16 HIS HD2 . 16 . HD2 1 1
20 1 1 1 1 3 CYS HA . 3 . HA 1 1
20 1 2 1 1 4 SER H . 4 . HN 1 1
21 1 1 1 1 3 CYS HA . 3 . HA 1 1
21 1 2 1 1 6 LEU QB . 6 . HB* 1 1
22 1 1 1 1 3 CYS QB . 3 . HB* 1 1
22 1 2 1 1 5 SER H . 5 . HN 1 1
23 1 1 1 1 3 CYS HB2 . 3 . HB2 1 1
23 1 2 1 1 6 LEU QD . 6 . HD* 1 1
24 1 1 1 1 3 CYS HB2 . 3 . HB2 1 1
24 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
25 1 1 1 1 3 CYS HB3 . 3 . HB1 1 1
25 1 2 1 1 6 LEU QD . 6 . HD* 1 1
26 1 1 1 1 3 CYS HB3 . 3 . HB1 1 1
26 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
27 1 1 1 1 4 SER HA . 4 . HA 1 1
27 1 2 1 1 7 MET QB . 7 . HB* 1 1
28 1 1 1 1 5 SER H . 5 . HN 1 1
28 1 2 1 1 6 LEU H . 6 . HN 1 1
29 1 1 1 1 5 SER H . 5 . HN 1 1
29 1 2 1 1 6 LEU QD . 6 . HD* 1 1
30 1 1 1 1 5 SER H . 5 . HN 1 1
30 1 2 1 1 11 CYS QB . 11 . HB* 1 1
31 1 1 1 1 5 SER HA . 5 . HA 1 1
31 1 2 1 1 6 LEU H . 6 . HN 1 1
32 1 1 1 1 5 SER HA . 5 . HA 1 1
32 1 2 1 1 6 LEU QD . 6 . HD* 1 1
33 1 1 1 1 5 SER HA . 5 . HA 1 1
33 1 2 1 1 7 MET H . 7 . HN 1 1
34 1 1 1 1 5 SER HA . 5 . HA 1 1
34 1 2 1 1 8 ASP QB . 8 . HB* 1 1
35 1 1 1 1 5 SER QB . 5 . HB* 1 1
35 1 2 1 1 7 MET H . 7 . HN 1 1
36 1 1 1 1 5 SER QB . 5 . HB* 1 1
36 1 2 1 1 8 ASP H . 8 . HN 1 1
37 1 1 1 1 6 LEU H . 6 . HN 1 1
37 1 2 1 1 6 LEU QD . 6 . HD* 1 1
38 1 1 1 1 6 LEU H . 6 . HN 1 1
38 1 2 1 1 7 MET H . 7 . HN 1 1
39 1 1 1 1 6 LEU H . 6 . HN 1 1
39 1 2 1 1 12 VAL MG1 . 12 . HG1* 1 1
40 1 1 1 1 6 LEU H . 6 . HN 1 1
40 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
41 1 1 1 1 6 LEU HA . 6 . HA 1 1
41 1 2 1 1 6 LEU QD . 6 . HD* 1 1
42 1 1 1 1 6 LEU HA . 6 . HA 1 1
42 1 2 1 1 7 MET H . 7 . HN 1 1
43 1 1 1 1 6 LEU HA . 6 . HA 1 1
43 1 2 1 1 9 LYS H . 9 . HN 1 1
44 1 1 1 1 6 LEU HA . 6 . HA 1 1
44 1 2 1 1 9 LYS QB . 9 . HB* 1 1
45 1 1 1 1 6 LEU HA . 6 . HA 1 1
45 1 2 1 1 12 VAL MG1 . 12 . HG1* 1 1
46 1 1 1 1 6 LEU HA . 6 . HA 1 1
46 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
47 1 1 1 1 6 LEU QB . 6 . HB* 1 1
47 1 2 1 1 7 MET H . 7 . HN 1 1
48 1 1 1 1 7 MET H . 7 . HN 1 1
48 1 2 1 1 8 ASP H . 8 . HN 1 1
49 1 1 1 1 7 MET HA . 7 . HA 1 1
49 1 2 1 1 9 LYS QE . 9 . HE* 1 1
50 1 1 1 1 7 MET HA . 7 . HA 1 1
50 1 2 1 1 10 GLU H . 10 . HN 1 1
51 1 1 1 1 7 MET HA . 7 . HA 1 1
51 1 2 1 1 10 GLU QB . 10 . HB* 1 1
52 1 1 1 1 7 MET QB . 7 . HB* 1 1
52 1 2 1 1 8 ASP H . 8 . HN 1 1
53 1 1 1 1 8 ASP H . 8 . HN 1 1
53 1 2 1 1 9 LYS H . 9 . HN 1 1
54 1 1 1 1 8 ASP HA . 8 . HA 1 1
54 1 2 1 1 9 LYS H . 9 . HN 1 1
55 1 1 1 1 8 ASP QB . 8 . HB* 1 1
55 1 2 1 1 9 LYS H . 9 . HN 1 1
56 1 1 1 1 8 ASP QB . 8 . HB* 1 1
56 1 2 1 1 10 GLU H . 10 . HN 1 1
57 1 1 1 1 8 ASP QB . 8 . HB* 1 1
57 1 2 1 1 11 CYS H . 11 . HN 1 1
58 1 1 1 1 9 LYS H . 9 . HN 1 1
58 1 2 1 1 10 GLU H . 10 . HN 1 1
59 1 1 1 1 9 LYS H . 9 . HN 1 1
59 1 2 1 1 12 VAL MG1 . 12 . HG1* 1 1
60 1 1 1 1 9 LYS H . 9 . HN 1 1
60 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
61 1 1 1 1 9 LYS HA . 9 . HA 1 1
61 1 2 1 1 10 GLU H . 10 . HN 1 1
62 1 1 1 1 9 LYS HA . 9 . HA 1 1
62 1 2 1 1 11 CYS H . 11 . HN 1 1
63 1 1 1 1 9 LYS HA . 9 . HA 1 1
63 1 2 1 1 12 VAL H . 12 . HN 1 1
64 1 1 1 1 9 LYS HA . 9 . HA 1 1
64 1 2 1 1 12 VAL HB . 12 . HB 1 1
65 1 1 1 1 9 LYS HA . 9 . HA 1 1
65 1 2 1 1 12 VAL MG1 . 12 . HG1* 1 1
66 1 1 1 1 9 LYS HA . 9 . HA 1 1
66 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
67 1 1 1 1 9 LYS HA . 9 . HA 1 1
67 1 2 1 1 13 TYR H . 13 . HN 1 1
68 1 1 1 1 10 GLU H . 10 . HN 1 1
68 1 2 1 1 11 CYS H . 11 . HN 1 1
69 1 1 1 1 10 GLU H . 10 . HN 1 1
69 1 2 1 1 12 VAL H . 12 . HN 1 1
70 1 1 1 1 10 GLU H . 10 . HN 1 1
70 1 2 1 1 12 VAL MG1 . 12 . HG1* 1 1
71 1 1 1 1 10 GLU H . 10 . HN 1 1
71 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
72 1 1 1 1 10 GLU HA . 10 . HA 1 1
72 1 2 1 1 12 VAL H . 12 . HN 1 1
73 1 1 1 1 10 GLU HA . 10 . HA 1 1
73 1 2 1 1 13 TYR H . 13 . HN 1 1
74 1 1 1 1 10 GLU HA . 10 . HA 1 1
74 1 2 1 1 13 TYR QB . 13 . HB* 1 1
75 1 1 1 1 10 GLU HA . 10 . HA 1 1
75 1 2 1 1 13 TYR QD . 13 . HD* 1 1
76 1 1 1 1 10 GLU HA . 10 . HA 1 1
76 1 2 1 1 14 PHE H . 14 . HN 1 1
77 1 1 1 1 10 GLU QB . 10 . HB* 1 1
77 1 2 1 1 11 CYS H . 11 . HN 1 1
78 1 1 1 1 11 CYS H . 11 . HN 1 1
78 1 2 1 1 12 VAL H . 12 . HN 1 1
79 1 1 1 1 11 CYS HA . 11 . HA 1 1
79 1 2 1 1 12 VAL H . 12 . HN 1 1
80 1 1 1 1 11 CYS HA . 11 . HA 1 1
80 1 2 1 1 13 TYR QB . 13 . HB* 1 1
81 1 1 1 1 11 CYS HA . 11 . HA 1 1
81 1 2 1 1 14 PHE H . 14 . HN 1 1
82 1 1 1 1 11 CYS HA . 11 . HA 1 1
82 1 2 1 1 14 PHE QD . 14 . HD* 1 1
83 1 1 1 1 12 VAL H . 12 . HN 1 1
83 1 2 1 1 12 VAL MG1 . 12 . HG1* 1 1
84 1 1 1 1 12 VAL H . 12 . HN 1 1
84 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
85 1 1 1 1 12 VAL H . 12 . HN 1 1
85 1 2 1 1 13 TYR H . 13 . HN 1 1
86 1 1 1 1 12 VAL HA . 12 . HA 1 1
86 1 2 1 1 12 VAL HB . 12 . HB 1 1
87 1 1 1 1 12 VAL HA . 12 . HA 1 1
87 1 2 1 1 12 VAL MG1 . 12 . HG1* 1 1
88 1 1 1 1 12 VAL HA . 12 . HA 1 1
88 1 2 1 1 12 VAL MG2 . 12 . HG2* 1 1
89 1 1 1 1 12 VAL HA . 12 . HA 1 1
89 1 2 1 1 13 TYR H . 13 . HN 1 1
90 1 1 1 1 12 VAL HA . 12 . HA 1 1
90 1 2 1 1 14 PHE H . 14 . HN 1 1
91 1 1 1 1 12 VAL HA . 12 . HA 1 1
91 1 2 1 1 15 CYS H . 15 . HN 1 1
92 1 1 1 1 12 VAL HA . 12 . HA 1 1
92 1 2 1 1 15 CYS QB . 15 . HB* 1 1
93 1 1 1 1 12 VAL HA . 12 . HA 1 1
93 1 2 1 1 16 HIS H . 16 . HN 1 1
94 1 1 1 1 12 VAL HA . 12 . HA 1 1
94 1 2 1 1 17 LEU H . 17 . HN 1 1
95 1 1 1 1 12 VAL HB . 12 . HB 1 1
95 1 2 1 1 13 TYR H . 13 . HN 1 1
96 1 1 1 1 12 VAL HB . 12 . HB 1 1
96 1 2 1 1 17 LEU H . 17 . HN 1 1
97 1 1 1 1 12 VAL MG1 . 12 . HG1* 1 1
97 1 2 1 1 13 TYR H . 13 . HN 1 1
98 1 1 1 1 12 VAL MG1 . 12 . HG1* 1 1
98 1 2 1 1 13 TYR HA . 13 . HA 1 1
99 1 1 1 1 12 VAL MG1 . 12 . HG1* 1 1
99 1 2 1 1 16 HIS H . 16 . HN 1 1
100 1 1 1 1 12 VAL MG1 . 12 . HG1* 1 1
100 1 2 1 1 16 HIS HA . 16 . HA 1 1
101 1 1 1 1 12 VAL MG1 . 12 . HG1* 1 1
101 1 2 1 1 16 HIS QB . 16 . HB* 1 1
102 1 1 1 1 12 VAL MG1 . 12 . HG1* 1 1
102 1 2 1 1 16 HIS HD2 . 16 . HD2 1 1
103 1 1 1 1 12 VAL MG2 . 12 . HG2* 1 1
103 1 2 1 1 13 TYR H . 13 . HN 1 1
104 1 1 1 1 12 VAL MG2 . 12 . HG2* 1 1
104 1 2 1 1 13 TYR HA . 13 . HA 1 1
105 1 1 1 1 12 VAL MG2 . 12 . HG2* 1 1
105 1 2 1 1 14 PHE HA . 14 . HA 1 1
106 1 1 1 1 12 VAL MG2 . 12 . HG2* 1 1
106 1 2 1 1 16 HIS H . 16 . HN 1 1
107 1 1 1 1 12 VAL MG2 . 12 . HG2* 1 1
107 1 2 1 1 16 HIS HD2 . 16 . HD2 1 1
108 1 1 1 1 12 VAL MG2 . 12 . HG2* 1 1
108 1 2 1 1 16 HIS HE1 . 16 . HE1 1 1
109 1 1 1 1 13 TYR H . 13 . HN 1 1
109 1 2 1 1 13 TYR QD . 13 . HD* 1 1
110 1 1 1 1 13 TYR H . 13 . HN 1 1
110 1 2 1 1 14 PHE H . 14 . HN 1 1
111 1 1 1 1 13 TYR H . 13 . HN 1 1
111 1 2 1 1 17 LEU QB . 17 . HB* 1 1
112 1 1 1 1 13 TYR HA . 13 . HA 1 1
112 1 2 1 1 13 TYR QD . 13 . HD* 1 1
113 1 1 1 1 13 TYR HA . 13 . HA 1 1
113 1 2 1 1 14 PHE H . 14 . HN 1 1
114 1 1 1 1 13 TYR HA . 13 . HA 1 1
114 1 2 1 1 16 HIS H . 16 . HN 1 1
115 1 1 1 1 13 TYR HA . 13 . HA 1 1
115 1 2 1 1 16 HIS HD2 . 16 . HD2 1 1
116 1 1 1 1 13 TYR QB . 13 . HB* 1 1
116 1 2 1 1 13 TYR QD . 13 . HD* 1 1
117 1 1 1 1 13 TYR QB . 13 . HB* 1 1
117 1 2 1 1 14 PHE H . 14 . HN 1 1
118 1 1 1 1 13 TYR QB . 13 . HB* 1 1
118 1 2 1 1 16 HIS H . 16 . HN 1 1
119 1 1 1 1 13 TYR QB . 13 . HB* 1 1
119 1 2 1 1 17 LEU H . 17 . HN 1 1
120 1 1 1 1 13 TYR QD . 13 . HD* 1 1
120 1 2 1 1 14 PHE H . 14 . HN 1 1
121 1 1 1 1 14 PHE H . 14 . HN 1 1
121 1 2 1 1 14 PHE QD . 14 . HD* 1 1
122 1 1 1 1 14 PHE H . 14 . HN 1 1
122 1 2 1 1 15 CYS H . 15 . HN 1 1
123 1 1 1 1 14 PHE HA . 14 . HA 1 1
123 1 2 1 1 14 PHE QD . 14 . HD* 1 1
124 1 1 1 1 14 PHE HA . 14 . HA 1 1
124 1 2 1 1 15 CYS H . 15 . HN 1 1
125 1 1 1 1 14 PHE HA . 14 . HA 1 1
125 1 2 1 1 16 HIS H . 16 . HN 1 1
126 1 1 1 1 14 PHE HA . 14 . HA 1 1
126 1 2 1 1 17 LEU H . 17 . HN 1 1
127 1 1 1 1 14 PHE QB . 14 . HB* 1 1
127 1 2 1 1 14 PHE QD . 14 . HD* 1 1
128 1 1 1 1 14 PHE QB . 14 . HB* 1 1
128 1 2 1 1 15 CYS H . 15 . HN 1 1
129 1 1 1 1 14 PHE QB . 14 . HB* 1 1
129 1 2 1 1 17 LEU QD . 17 . HD* 1 1
130 1 1 1 1 14 PHE QD . 14 . HD* 1 1
130 1 2 1 1 15 CYS H . 15 . HN 1 1
131 1 1 1 1 15 CYS H . 15 . HN 1 1
131 1 2 1 1 15 CYS QB . 15 . HB* 1 1
132 1 1 1 1 15 CYS H . 15 . HN 1 1
132 1 2 1 1 16 HIS H . 16 . HN 1 1
133 1 1 1 1 15 CYS HA . 15 . HA 1 1
133 1 2 1 1 16 HIS H . 16 . HN 1 1
134 1 1 1 1 15 CYS QB . 15 . HB* 1 1
134 1 2 1 1 16 HIS H . 16 . HN 1 1
135 1 1 1 1 15 CYS QB . 15 . HB* 1 1
135 1 2 1 1 17 LEU H . 17 . HN 1 1
136 1 1 1 1 16 HIS H . 16 . HN 1 1
136 1 2 1 1 17 LEU QB . 17 . HB* 1 1
137 1 1 1 1 16 HIS HA . 16 . HA 1 1
137 1 2 1 1 17 LEU H . 17 . HN 1 1
138 1 1 1 1 16 HIS HD2 . 16 . HD2 1 1
138 1 2 1 1 17 LEU H . 17 . HN 1 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.2 2.0 2.56 1 1
2 1 . . . . . 4.0 2.8 13.0 1 1
3 1 . . . . . 4.0 2.8 13.0 1 1
4 1 . . . . . 4.0 2.85 13.0 1 1
5 1 . . . . . 4.0 2.8 13.0 1 1
6 1 . . . . . 4.0 2.8 13.0 1 1
7 1 . . . . . 4.0 3.1 13.0 1 1
8 1 . . . . . 3.8 3.3 12.8 1 1
9 1 . . . . . 3.5 2.9 5.1 1 1
10 1 . . . . . 4.0 3.1 13.0 1 1
11 1 . . . . . 4.0 3.25 13.0 1 1
12 1 . . . . . 4.0 3.1 13.0 1 1
13 1 . . . . . 4.0 2.85 10.0 1 1
14 1 . . . . . 4.0 3.0 13.0 1 1
15 1 . . . . . 4.0 3.0 13.0 1 1
16 1 . . . . . 2.8 2.5 2.85 1 1
17 1 . . . . . 3.4 3.1 4.0 1 1
18 1 . . . . . 4.0 3.3 13.0 1 1
19 1 . . . . . 4.0 3.2 13.0 1 1
20 1 . . . . . 2.75 2.45 3.0 1 1
21 1 . . . . . 3.8 3.3 12.8 1 1
22 1 . . . . . 3.49 3.24 5.04 1 1
23 1 . . . . . 4.0 3.0 13.0 1 1
24 1 . . . . . 4.0 3.0 13.0 1 1
25 1 . . . . . 4.0 3.0 13.0 1 1
26 1 . . . . . 4.0 3.0 13.0 1 1
27 1 . . . . . 3.6 3.25 12.6 1 1
28 1 . . . . . 3.6 3.4 4.35 1 1
29 1 . . . . . 4.0 3.05 10.0 1 1
30 1 . . . . . 3.3 3.15 3.9 1 1
31 1 . . . . . 2.6 2.31 2.9 1 1
32 1 . . . . . 4.0 3.05 10.0 1 1
33 1 . . . . . 4.0 3.15 7.1 1 1
34 1 . . . . . 3.6 3.25 12.6 1 1
35 1 . . . . . 3.35 3.05 4.2 1 1
36 1 . . . . . 3.1 2.9 3.75 1 1
37 1 . . . . . 3.45 2.9 4.1 1 1
38 1 . . . . . 3.15 3.0 3.8 1 1
39 1 . . . . . 3.8 3.45 8.9 1 1
40 1 . . . . . 4.0 3.7 9.1 1 1
41 1 . . . . . 2.5 2.25 2.95 1 1
42 1 . . . . . 3.15 2.8 3.45 1 1
43 1 . . . . . 4.3 3.55 9.4 1 1
44 1 . . . . . 3.8 3.3 9.8 1 1
45 1 . . . . . 4.0 3.5 8.0 1 1
46 1 . . . . . 2.75 2.55 3.4 1 1
47 1 . . . . . 3.35 3.07 6.55 1 1
48 1 . . . . . 2.82 2.59 3.16 1 1
49 1 . . . . . 3.8 3.15 4.45 1 1
50 1 . . . . . 4.0 3.4 7.1 1 1
51 1 . . . . . 4.05 3.6 13.05 1 1
52 1 . . . . . 2.6 2.15 2.7 1 1
53 1 . . . . . 3.45 3.35 4.4 1 1
54 1 . . . . . 2.4 2.1 2.75 1 1
55 1 . . . . . . 3.72 6.7 1 1
56 1 . . . . . 3.6 3.1 6.7 1 1
57 1 . . . . . 4.2 3.1 4.2 1 1
58 1 . . . . . 2.95 2.67 3.4 1 1
59 1 . . . . . 4.0 3.65 9.0 1 1
60 1 . . . . . 4.0 3.65 9.1 1 1
61 1 . . . . . 3.4 3.2 3.7 1 1
62 1 . . . . . 4.0 3.55 8.1 1 1
63 1 . . . . . 3.25 3.25 3.7 1 1
64 1 . . . . . 2.5 2.38 2.75 1 1
65 1 . . . . . 3.5 3.3 4.4 1 1
66 1 . . . . . 2.75 2.53 3.25 1 1
67 1 . . . . . 4.2 3.65 5.5 1 1
68 1 . . . . . 2.78 2.49 2.93 1 1
69 1 . . . . . 4.0 3.25 10.0 1 1
70 1 . . . . . 4.0 3.65 9.1 1 1
71 1 . . . . . 4.0 3.65 9.6 1 1
72 1 . . . . . 3.8 3.45 6.9 1 1
73 1 . . . . . 3.5 3.28 3.75 1 1
74 1 . . . . . 3.3 2.9 3.65 1 1
75 1 . . . . . 3.25 2.9 3.75 1 1
76 1 . . . . . 3.9 3.55 5.1 1 1
77 1 . . . . . 3.0 2.4 3.5 1 1
78 1 . . . . . 2.83 2.68 3.03 1 1
79 1 . . . . . 3.35 3.1 3.47 1 1
80 1 . . . . . 3.8 3.4 8.8 1 1
81 1 . . . . . 3.4 3.15 4.8 1 1
82 1 . . . . . 3.9 3.55 4.8 1 1
83 1 . . . . . 3.65 3.25 4.2 1 1
84 1 . . . . . 2.65 2.4 2.85 1 1
85 1 . . . . . 2.88 2.7 3.04 1 1
86 1 . . . . . 3.02 2.8 3.1 1 1
87 1 . . . . . 2.78 2.53 3.43 1 1
88 1 . . . . . 2.42 2.17 2.87 1 1
89 1 . . . . . 3.55 3.4 3.75 1 1
90 1 . . . . . 4.1 3.5 4.9 1 1
91 1 . . . . . 3.5 3.25 3.8 1 1
92 1 . . . . . 3.8 3.4 6.35 1 1
93 1 . . . . . 4.0 3.62 7.1 1 1
94 1 . . . . . 3.52 3.23 3.82 1 1
95 1 . . . . . 2.85 2.55 3.05 1 1
96 1 . . . . . 4.05 3.4 5.3 1 1
97 1 . . . . . 3.2 2.9 3.65 1 1
98 1 . . . . . 3.4 2.6 8.5 1 1
99 1 . . . . . 4.0 3.25 9.1 1 1
100 1 . . . . . 3.5 3.0 9.5 1 1
101 1 . . . . . 3.5 2.9 9.5 1 1
102 1 . . . . . 3.0 2.7 6.1 1 1
103 1 . . . . . 3.45 3.0 4.25 1 1
104 1 . . . . . 4.0 3.35 6.75 1 1
105 1 . . . . . 3.8 3.45 8.9 1 1
106 1 . . . . . 3.8 3.5 9.8 1 1
107 1 . . . . . 4.0 3.4 10.0 1 1
108 1 . . . . . 4.0 3.4 13.0 1 1
109 1 . . . . . 3.1 2.65 3.55 1 1
110 1 . . . . . 2.95 2.75 3.19 1 1
111 1 . . . . . 4.0 3.45 13.0 1 1
112 1 . . . . . 2.7 2.45 3.25 1 1
113 1 . . . . . 3.35 3.0 3.6 1 1
114 1 . . . . . 3.6 3.35 3.88 1 1
115 1 . . . . . 4.0 3.15 10.0 1 1
116 1 . . . . . 2.55 2.2 3.0 1 1
117 1 . . . . . 2.8 2.1 3.0 1 1
118 1 . . . . . 3.2 3.0 8.2 1 1
119 1 . . . . . 3.25 3.05 8.25 1 1
120 1 . . . . . 2.95 2.7 3.6 1 1
121 1 . . . . . 3.0 2.65 3.45 1 1
122 1 . . . . . 2.84 2.66 3.04 1 1
123 1 . . . . . 2.7 2.45 3.25 1 1
124 1 . . . . . 3.25 2.95 3.58 1 1
125 1 . . . . . 4.0 3.35 7.1 1 1
126 1 . . . . . 4.0 3.35 7.1 1 1
127 1 . . . . . 2.4 2.15 3.08 1 1
128 1 . . . . . 3.0 2.3 3.2 1 1
129 1 . . . . . 4.0 2.9 13.0 1 1
130 1 . . . . . 3.5 3.1 4.25 1 1
131 1 . . . . . 2.68 2.4 3.06 1 1
132 1 . . . . . 2.8 2.5 3.05 1 1
133 1 . . . . . 3.45 3.3 3.8 1 1
134 1 . . . . . 3.3 2.85 6.4 1 1
135 1 . . . . . 4.0 2.9 13.0 1 1
136 1 . . . . . 3.7 3.35 4.6 1 1
137 1 . . . . . 2.9 2.6 3.15 1 1
138 1 . . . . . 4.0 3.1 13.0 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 CYS C C 32.629 21.798 -7.404 1.00 . A A . 1 CYS C 1 1
1 2 1 1 1 CYS CA C 33.218 21.757 -8.816 1.00 . A A . 1 CYS CA 1 1
1 3 1 1 1 CYS CB C 34.634 21.190 -8.750 1.00 . A A . 1 CYS CB 1 1
1 4 1 1 1 CYS H1 H 32.715 23.712 -8.877 1.00 . A A . 1 CYS H1 1 1
1 5 1 1 1 CYS H2 H 34.204 23.387 -9.481 1.00 . A A . 1 CYS H2 1 1
1 6 1 1 1 CYS H3 H 32.869 23.028 -10.364 1.00 . A A . 1 CYS H3 1 1
1 7 1 1 1 CYS HA H 32.613 21.111 -9.452 1.00 . A A . 1 CYS HA 1 1
1 8 1 1 1 CYS HB2 H 35.075 21.252 -9.745 1.00 . A A . 1 CYS HB2 1 1
1 9 1 1 1 CYS HB3 H 35.234 21.836 -8.106 1.00 . A A . 1 CYS HB3 1 1
1 10 1 1 1 CYS N N 33.251 23.084 -9.443 1.00 . A A . 1 CYS N 1 1
1 11 1 1 1 CYS O O 33.044 22.574 -6.550 1.00 . A A . 1 CYS O 1 1
1 12 1 1 1 CYS SG S 34.782 19.463 -8.175 1.00 . A A . 1 CYS SG 1 1
1 13 1 1 2 SER C C 30.502 19.510 -5.535 1.00 . A A . 2 SER C 1 1
1 14 1 1 2 SER CA C 31.036 20.904 -5.820 1.00 . A A . 2 SER CA 1 1
1 15 1 1 2 SER CB C 29.886 21.930 -5.795 1.00 . A A . 2 SER CB 1 1
1 16 1 1 2 SER H H 31.484 20.137 -7.759 1.00 . A A . 2 SER H 1 1
1 17 1 1 2 SER HA H 31.777 21.128 -5.041 1.00 . A A . 2 SER HA 1 1
1 18 1 1 2 SER HB2 H 28.897 21.470 -5.727 1.00 . A A . 2 SER HB2 1 1
1 19 1 1 2 SER HB3 H 30.014 22.615 -4.953 1.00 . A A . 2 SER HB3 1 1
1 20 1 1 2 SER HG H 29.711 22.200 -7.773 1.00 . A A . 2 SER HG 1 1
1 21 1 1 2 SER N N 31.675 20.900 -7.141 1.00 . A A . 2 SER N 1 1
1 22 1 1 2 SER O O 30.191 18.766 -6.461 1.00 . A A . 2 SER O 1 1
1 23 1 1 2 SER OG O 29.832 22.745 -6.983 1.00 . A A . 2 SER OG 1 1
1 24 1 1 3 CYS C C 28.499 18.054 -3.158 1.00 . A A . 3 CYS C 1 1
1 25 1 1 3 CYS CA C 29.871 17.878 -3.799 1.00 . A A . 3 CYS CA 1 1
1 26 1 1 3 CYS CB C 30.860 17.293 -2.782 1.00 . A A . 3 CYS CB 1 1
1 27 1 1 3 CYS H H 30.519 19.893 -3.547 1.00 . A A . 3 CYS H 1 1
1 28 1 1 3 CYS HA H 29.762 17.178 -4.634 1.00 . A A . 3 CYS HA 1 1
1 29 1 1 3 CYS HB2 H 31.779 17.880 -2.770 1.00 . A A . 3 CYS HB2 1 1
1 30 1 1 3 CYS HB3 H 30.469 17.330 -1.762 1.00 . A A . 3 CYS HB3 1 1
1 31 1 1 3 CYS N N 30.357 19.195 -4.246 1.00 . A A . 3 CYS N 1 1
1 32 1 1 3 CYS O O 28.025 19.170 -2.996 1.00 . A A . 3 CYS O 1 1
1 33 1 1 3 CYS SG S 31.330 15.586 -3.141 1.00 . A A . 3 CYS SG 1 1
1 34 1 1 4 SER C C 26.668 17.675 -0.689 1.00 . A A . 4 SER C 1 1
1 35 1 1 4 SER CA C 26.598 16.994 -2.053 1.00 . A A . 4 SER CA 1 1
1 36 1 1 4 SER CB C 26.035 15.582 -1.914 1.00 . A A . 4 SER CB 1 1
1 37 1 1 4 SER H H 28.297 16.040 -2.950 1.00 . A A . 4 SER H 1 1
1 38 1 1 4 SER HA H 25.896 17.573 -2.660 1.00 . A A . 4 SER HA 1 1
1 39 1 1 4 SER HB2 H 26.742 14.932 -1.390 1.00 . A A . 4 SER HB2 1 1
1 40 1 1 4 SER HB3 H 25.080 15.577 -1.378 1.00 . A A . 4 SER HB3 1 1
1 41 1 1 4 SER HG H 25.314 14.213 -3.183 1.00 . A A . 4 SER HG 1 1
1 42 1 1 4 SER N N 27.898 16.934 -2.741 1.00 . A A . 4 SER N 1 1
1 43 1 1 4 SER O O 25.952 18.614 -0.380 1.00 . A A . 4 SER O 1 1
1 44 1 1 4 SER OG O 25.863 15.011 -3.221 1.00 . A A . 4 SER OG 1 1
1 45 1 1 5 SER C C 29.211 18.136 1.639 1.00 . A A . 5 SER C 1 1
1 46 1 1 5 SER CA C 27.779 17.697 1.480 1.00 . A A . 5 SER CA 1 1
1 47 1 1 5 SER CB C 27.390 16.644 2.516 1.00 . A A . 5 SER CB 1 1
1 48 1 1 5 SER H H 28.172 16.410 -0.151 1.00 . A A . 5 SER H 1 1
1 49 1 1 5 SER HA H 27.140 18.566 1.684 1.00 . A A . 5 SER HA 1 1
1 50 1 1 5 SER HB2 H 27.789 15.663 2.235 1.00 . A A . 5 SER HB2 1 1
1 51 1 1 5 SER HB3 H 27.754 16.868 3.522 1.00 . A A . 5 SER HB3 1 1
1 52 1 1 5 SER HG H 25.633 16.490 3.441 1.00 . A A . 5 SER HG 1 1
1 53 1 1 5 SER N N 27.588 17.170 0.130 1.00 . A A . 5 SER N 1 1
1 54 1 1 5 SER O O 30.100 17.339 1.904 1.00 . A A . 5 SER O 1 1
1 55 1 1 5 SER OG O 25.954 16.569 2.528 1.00 . A A . 5 SER OG 1 1
1 56 1 1 6 LEU C C 31.309 19.611 3.147 1.00 . A A . 6 LEU C 1 1
1 57 1 1 6 LEU CA C 30.763 20.016 1.767 1.00 . A A . 6 LEU CA 1 1
1 58 1 1 6 LEU CB C 30.722 21.559 1.646 1.00 . A A . 6 LEU CB 1 1
1 59 1 1 6 LEU CD1 C 30.804 21.756 -0.888 1.00 . A A . 6 LEU CD1 1 1
1 60 1 1 6 LEU CD2 C 31.662 23.625 0.574 1.00 . A A . 6 LEU CD2 1 1
1 61 1 1 6 LEU CG C 31.499 22.105 0.437 1.00 . A A . 6 LEU CG 1 1
1 62 1 1 6 LEU H H 28.738 20.036 1.064 1.00 . A A . 6 LEU H 1 1
1 63 1 1 6 LEU HA H 31.466 19.602 1.039 1.00 . A A . 6 LEU HA 1 1
1 64 1 1 6 LEU HB2 H 29.690 21.905 1.559 1.00 . A A . 6 LEU HB2 1 1
1 65 1 1 6 LEU HB3 H 31.117 22.038 2.548 1.00 . A A . 6 LEU HB3 1 1
1 66 1 1 6 LEU HD11 H 30.658 20.680 -0.990 1.00 . A A . 6 LEU HD11 1 1
1 67 1 1 6 LEU HD12 H 29.829 22.243 -0.940 1.00 . A A . 6 LEU HD12 1 1
1 68 1 1 6 LEU HD13 H 31.414 22.097 -1.726 1.00 . A A . 6 LEU HD13 1 1
1 69 1 1 6 LEU HD21 H 30.690 24.116 0.630 1.00 . A A . 6 LEU HD21 1 1
1 70 1 1 6 LEU HD22 H 32.224 23.863 1.481 1.00 . A A . 6 LEU HD22 1 1
1 71 1 1 6 LEU HD23 H 32.220 24.026 -0.273 1.00 . A A . 6 LEU HD23 1 1
1 72 1 1 6 LEU HG H 32.505 21.671 0.443 1.00 . A A . 6 LEU HG 1 1
1 73 1 1 6 LEU N N 29.431 19.446 1.485 1.00 . A A . 6 LEU N 1 1
1 74 1 1 6 LEU O O 32.484 19.593 3.449 1.00 . A A . 6 LEU O 1 1
1 75 1 1 7 MET C C 31.751 17.675 5.408 1.00 . A A . 7 MET C 1 1
1 76 1 1 7 MET CA C 30.818 18.892 5.377 1.00 . A A . 7 MET CA 1 1
1 77 1 1 7 MET CB C 29.617 18.590 6.282 1.00 . A A . 7 MET CB 1 1
1 78 1 1 7 MET CE C 27.584 17.638 8.768 1.00 . A A . 7 MET CE 1 1
1 79 1 1 7 MET CG C 30.095 18.163 7.680 1.00 . A A . 7 MET CG 1 1
1 80 1 1 7 MET H H 29.416 19.355 3.782 1.00 . A A . 7 MET H 1 1
1 81 1 1 7 MET HA H 31.370 19.739 5.796 1.00 . A A . 7 MET HA 1 1
1 82 1 1 7 MET HB2 H 28.971 19.465 6.356 1.00 . A A . 7 MET HB2 1 1
1 83 1 1 7 MET HB3 H 29.027 17.781 5.833 1.00 . A A . 7 MET HB3 1 1
1 84 1 1 7 MET HE1 H 27.800 16.831 8.066 1.00 . A A . 7 MET HE1 1 1
1 85 1 1 7 MET HE2 H 27.311 17.202 9.729 1.00 . A A . 7 MET HE2 1 1
1 86 1 1 7 MET HE3 H 26.755 18.234 8.386 1.00 . A A . 7 MET HE3 1 1
1 87 1 1 7 MET HG2 H 30.173 17.070 7.715 1.00 . A A . 7 MET HG2 1 1
1 88 1 1 7 MET HG3 H 31.080 18.570 7.900 1.00 . A A . 7 MET HG3 1 1
1 89 1 1 7 MET N N 30.371 19.296 4.042 1.00 . A A . 7 MET N 1 1
1 90 1 1 7 MET O O 32.749 17.623 6.144 1.00 . A A . 7 MET O 1 1
1 91 1 1 7 MET SD S 29.021 18.720 9.030 1.00 . A A . 7 MET SD 1 1
1 92 1 1 8 ASP C C 33.342 15.744 3.831 1.00 . A A . 8 ASP C 1 1
1 93 1 1 8 ASP CA C 32.054 15.412 4.550 1.00 . A A . 8 ASP CA 1 1
1 94 1 1 8 ASP CB C 31.253 14.376 3.761 1.00 . A A . 8 ASP CB 1 1
1 95 1 1 8 ASP CG C 30.010 14.034 4.542 1.00 . A A . 8 ASP CG 1 1
1 96 1 1 8 ASP H H 30.355 16.608 4.342 1.00 . A A . 8 ASP H 1 1
1 97 1 1 8 ASP HA H 32.259 14.993 5.543 1.00 . A A . 8 ASP HA 1 1
1 98 1 1 8 ASP HB2 H 30.957 14.779 2.794 1.00 . A A . 8 ASP HB2 1 1
1 99 1 1 8 ASP HB3 H 31.828 13.460 3.602 1.00 . A A . 8 ASP HB3 1 1
1 100 1 1 8 ASP N N 31.288 16.642 4.702 1.00 . A A . 8 ASP N 1 1
1 101 1 1 8 ASP O O 33.419 15.838 2.613 1.00 . A A . 8 ASP O 1 1
1 102 1 1 8 ASP OD1 O 30.157 13.512 5.641 1.00 . A A . 8 ASP OD1 1 1
1 103 1 1 8 ASP OD2 O 28.918 14.349 4.076 1.00 . A A . 8 ASP OD2 1 1
1 104 1 1 9 LYS C C 36.183 15.474 2.931 1.00 . A A . 9 LYS C 1 1
1 105 1 1 9 LYS CA C 35.705 16.316 4.108 1.00 . A A . 9 LYS CA 1 1
1 106 1 1 9 LYS CB C 36.778 16.273 5.216 1.00 . A A . 9 LYS CB 1 1
1 107 1 1 9 LYS CD C 35.766 16.974 7.497 1.00 . A A . 9 LYS CD 1 1
1 108 1 1 9 LYS CE C 35.243 18.195 8.269 1.00 . A A . 9 LYS CE 1 1
1 109 1 1 9 LYS CG C 36.624 17.371 6.285 1.00 . A A . 9 LYS CG 1 1
1 110 1 1 9 LYS H H 34.164 16.040 5.594 1.00 . A A . 9 LYS H 1 1
1 111 1 1 9 LYS HA H 35.607 17.338 3.729 1.00 . A A . 9 LYS HA 1 1
1 112 1 1 9 LYS HB2 H 36.741 15.288 5.689 1.00 . A A . 9 LYS HB2 1 1
1 113 1 1 9 LYS HB3 H 37.774 16.357 4.764 1.00 . A A . 9 LYS HB3 1 1
1 114 1 1 9 LYS HD2 H 34.944 16.329 7.201 1.00 . A A . 9 LYS HD2 1 1
1 115 1 1 9 LYS HD3 H 36.404 16.371 8.155 1.00 . A A . 9 LYS HD3 1 1
1 116 1 1 9 LYS HE2 H 35.983 18.509 9.013 1.00 . A A . 9 LYS HE2 1 1
1 117 1 1 9 LYS HE3 H 35.054 19.044 7.606 1.00 . A A . 9 LYS HE3 1 1
1 118 1 1 9 LYS HG2 H 37.622 17.670 6.627 1.00 . A A . 9 LYS HG2 1 1
1 119 1 1 9 LYS HG3 H 36.215 18.259 5.791 1.00 . A A . 9 LYS HG3 1 1
1 120 1 1 9 LYS HZ1 H 33.363 17.404 8.235 1.00 . A A . 9 LYS HZ1 1 1
1 121 1 1 9 LYS HZ2 H 34.173 17.212 9.734 1.00 . A A . 9 LYS HZ2 1 1
1 122 1 1 9 LYS HZ3 H 33.552 18.717 9.291 1.00 . A A . 9 LYS HZ3 1 1
1 123 1 1 9 LYS N N 34.386 15.934 4.633 1.00 . A A . 9 LYS N 1 1
1 124 1 1 9 LYS NZ N 34.003 17.851 8.931 1.00 . A A . 9 LYS NZ 1 1
1 125 1 1 9 LYS O O 36.911 15.912 2.051 1.00 . A A . 9 LYS O 1 1
1 126 1 1 10 GLU C C 35.612 13.961 0.486 1.00 . A A . 10 GLU C 1 1
1 127 1 1 10 GLU CA C 36.094 13.339 1.818 1.00 . A A . 10 GLU CA 1 1
1 128 1 1 10 GLU CB C 35.469 11.968 2.059 1.00 . A A . 10 GLU CB 1 1
1 129 1 1 10 GLU CD C 34.944 9.928 0.734 1.00 . A A . 10 GLU CD 1 1
1 130 1 1 10 GLU CG C 36.024 10.920 1.081 1.00 . A A . 10 GLU CG 1 1
1 131 1 1 10 GLU H H 35.184 13.877 3.691 1.00 . A A . 10 GLU H 1 1
1 132 1 1 10 GLU HA H 37.180 13.229 1.771 1.00 . A A . 10 GLU HA 1 1
1 133 1 1 10 GLU HB2 H 35.695 11.622 3.072 1.00 . A A . 10 GLU HB2 1 1
1 134 1 1 10 GLU HB3 H 34.376 12.033 2.000 1.00 . A A . 10 GLU HB3 1 1
1 135 1 1 10 GLU HG2 H 36.395 11.362 0.155 1.00 . A A . 10 GLU HG2 1 1
1 136 1 1 10 GLU HG3 H 36.851 10.366 1.531 1.00 . A A . 10 GLU HG3 1 1
1 137 1 1 10 GLU N N 35.759 14.211 2.947 1.00 . A A . 10 GLU N 1 1
1 138 1 1 10 GLU O O 36.344 14.145 -0.483 1.00 . A A . 10 GLU O 1 1
1 139 1 1 10 GLU OE1 O 34.566 9.161 1.610 1.00 . A A . 10 GLU OE1 1 1
1 140 1 1 10 GLU OE2 O 34.462 9.974 -0.391 1.00 . A A . 10 GLU OE2 1 1
1 141 1 1 11 CYS C C 34.404 16.394 -0.969 1.00 . A A . 11 CYS C 1 1
1 142 1 1 11 CYS CA C 33.704 15.074 -0.600 1.00 . A A . 11 CYS CA 1 1
1 143 1 1 11 CYS CB C 32.222 15.349 -0.254 1.00 . A A . 11 CYS CB 1 1
1 144 1 1 11 CYS H H 33.861 14.372 1.401 1.00 . A A . 11 CYS H 1 1
1 145 1 1 11 CYS HA H 33.747 14.405 -1.463 1.00 . A A . 11 CYS HA 1 1
1 146 1 1 11 CYS HB2 H 31.997 14.933 0.723 1.00 . A A . 11 CYS HB2 1 1
1 147 1 1 11 CYS HB3 H 32.032 16.420 -0.153 1.00 . A A . 11 CYS HB3 1 1
1 148 1 1 11 CYS N N 34.361 14.411 0.537 1.00 . A A . 11 CYS N 1 1
1 149 1 1 11 CYS O O 34.275 16.926 -2.069 1.00 . A A . 11 CYS O 1 1
1 150 1 1 11 CYS SG S 30.959 14.667 -1.376 1.00 . A A . 11 CYS SG 1 1
1 151 1 1 12 VAL C C 37.098 18.039 -1.004 1.00 . A A . 12 VAL C 1 1
1 152 1 1 12 VAL CA C 35.826 18.229 -0.255 1.00 . A A . 12 VAL CA 1 1
1 153 1 1 12 VAL CB C 36.105 19.008 1.029 1.00 . A A . 12 VAL CB 1 1
1 154 1 1 12 VAL CG1 C 37.053 20.201 0.800 1.00 . A A . 12 VAL CG1 1 1
1 155 1 1 12 VAL CG2 C 34.761 19.504 1.552 1.00 . A A . 12 VAL CG2 1 1
1 156 1 1 12 VAL H H 35.213 16.541 0.896 1.00 . A A . 12 VAL H 1 1
1 157 1 1 12 VAL HA H 35.199 18.869 -0.886 1.00 . A A . 12 VAL HA 1 1
1 158 1 1 12 VAL HB H 36.565 18.357 1.772 1.00 . A A . 12 VAL HB 1 1
1 159 1 1 12 VAL HG11 H 36.752 20.749 -0.093 1.00 . A A . 12 VAL HG11 1 1
1 160 1 1 12 VAL HG12 H 37.005 20.887 1.645 1.00 . A A . 12 VAL HG12 1 1
1 161 1 1 12 VAL HG13 H 38.091 19.874 0.702 1.00 . A A . 12 VAL HG13 1 1
1 162 1 1 12 VAL HG21 H 33.984 18.741 1.483 1.00 . A A . 12 VAL HG21 1 1
1 163 1 1 12 VAL HG22 H 34.872 19.758 2.605 1.00 . A A . 12 VAL HG22 1 1
1 164 1 1 12 VAL HG23 H 34.445 20.394 1.007 1.00 . A A . 12 VAL HG23 1 1
1 165 1 1 12 VAL N N 35.142 16.955 -0.008 1.00 . A A . 12 VAL N 1 1
1 166 1 1 12 VAL O O 37.278 18.638 -2.054 1.00 . A A . 12 VAL O 1 1
1 167 1 1 13 TYR C C 39.152 16.783 -2.617 1.00 . A A . 13 TYR C 1 1
1 168 1 1 13 TYR CA C 39.294 16.937 -1.096 1.00 . A A . 13 TYR CA 1 1
1 169 1 1 13 TYR CB C 39.996 15.715 -0.442 1.00 . A A . 13 TYR CB 1 1
1 170 1 1 13 TYR CD1 C 41.654 14.884 -2.182 1.00 . A A . 13 TYR CD1 1 1
1 171 1 1 13 TYR CD2 C 39.631 13.593 -1.791 1.00 . A A . 13 TYR CD2 1 1
1 172 1 1 13 TYR CE1 C 41.989 14.033 -3.246 1.00 . A A . 13 TYR CE1 1 1
1 173 1 1 13 TYR CE2 C 39.969 12.744 -2.854 1.00 . A A . 13 TYR CE2 1 1
1 174 1 1 13 TYR CG C 40.461 14.680 -1.463 1.00 . A A . 13 TYR CG 1 1
1 175 1 1 13 TYR CZ C 41.143 12.968 -3.583 1.00 . A A . 13 TYR CZ 1 1
1 176 1 1 13 TYR H H 37.774 16.811 0.446 1.00 . A A . 13 TYR H 1 1
1 177 1 1 13 TYR HA H 39.918 17.825 -0.943 1.00 . A A . 13 TYR HA 1 1
1 178 1 1 13 TYR HB2 H 40.862 16.048 0.138 1.00 . A A . 13 TYR HB2 1 1
1 179 1 1 13 TYR HB3 H 39.320 15.243 0.274 1.00 . A A . 13 TYR HB3 1 1
1 180 1 1 13 TYR HD1 H 42.296 15.726 -1.958 1.00 . A A . 13 TYR HD1 1 1
1 181 1 1 13 TYR HD2 H 38.708 13.416 -1.256 1.00 . A A . 13 TYR HD2 1 1
1 182 1 1 13 TYR HE1 H 42.892 14.216 -3.811 1.00 . A A . 13 TYR HE1 1 1
1 183 1 1 13 TYR HE2 H 39.314 11.926 -3.118 1.00 . A A . 13 TYR HE2 1 1
1 184 1 1 13 TYR HH H 41.467 12.635 -5.450 1.00 . A A . 13 TYR HH 1 1
1 185 1 1 13 TYR N N 37.987 17.195 -0.456 1.00 . A A . 13 TYR N 1 1
1 186 1 1 13 TYR O O 39.980 17.190 -3.408 1.00 . A A . 13 TYR O 1 1
1 187 1 1 13 TYR OH O 41.462 12.128 -4.628 1.00 . A A . 13 TYR OH 1 1
1 188 1 1 14 PHE C C 37.812 17.272 -5.203 1.00 . A A . 14 PHE C 1 1
1 189 1 1 14 PHE CA C 37.614 16.004 -4.364 1.00 . A A . 14 PHE CA 1 1
1 190 1 1 14 PHE CB C 36.137 15.544 -4.381 1.00 . A A . 14 PHE CB 1 1
1 191 1 1 14 PHE CD1 C 36.442 13.062 -4.023 1.00 . A A . 14 PHE CD1 1 1
1 192 1 1 14 PHE CD2 C 35.364 13.829 -6.067 1.00 . A A . 14 PHE CD2 1 1
1 193 1 1 14 PHE CE1 C 36.319 11.737 -4.456 1.00 . A A . 14 PHE CE1 1 1
1 194 1 1 14 PHE CE2 C 35.234 12.504 -6.495 1.00 . A A . 14 PHE CE2 1 1
1 195 1 1 14 PHE CG C 35.972 14.111 -4.832 1.00 . A A . 14 PHE CG 1 1
1 196 1 1 14 PHE CZ C 35.716 11.457 -5.692 1.00 . A A . 14 PHE CZ 1 1
1 197 1 1 14 PHE H H 37.414 15.849 -2.242 1.00 . A A . 14 PHE H 1 1
1 198 1 1 14 PHE HA H 38.274 15.245 -4.794 1.00 . A A . 14 PHE HA 1 1
1 199 1 1 14 PHE HB2 H 35.724 15.586 -3.379 1.00 . A A . 14 PHE HB2 1 1
1 200 1 1 14 PHE HB3 H 35.484 16.189 -4.977 1.00 . A A . 14 PHE HB3 1 1
1 201 1 1 14 PHE HD1 H 36.884 13.266 -3.056 1.00 . A A . 14 PHE HD1 1 1
1 202 1 1 14 PHE HD2 H 34.977 14.630 -6.685 1.00 . A A . 14 PHE HD2 1 1
1 203 1 1 14 PHE HE1 H 36.677 10.933 -3.825 1.00 . A A . 14 PHE HE1 1 1
1 204 1 1 14 PHE HE2 H 34.748 12.297 -7.438 1.00 . A A . 14 PHE HE2 1 1
1 205 1 1 14 PHE HZ H 35.615 10.434 -6.022 1.00 . A A . 14 PHE HZ 1 1
1 206 1 1 14 PHE N N 38.021 16.166 -2.969 1.00 . A A . 14 PHE N 1 1
1 207 1 1 14 PHE O O 38.683 17.378 -6.049 1.00 . A A . 14 PHE O 1 1
1 208 1 1 15 CYS C C 38.186 20.405 -5.153 1.00 . A A . 15 CYS C 1 1
1 209 1 1 15 CYS CA C 37.034 19.538 -5.627 1.00 . A A . 15 CYS CA 1 1
1 210 1 1 15 CYS CB C 35.738 20.319 -5.436 1.00 . A A . 15 CYS CB 1 1
1 211 1 1 15 CYS H H 36.269 18.103 -4.205 1.00 . A A . 15 CYS H 1 1
1 212 1 1 15 CYS HA H 37.183 19.364 -6.696 1.00 . A A . 15 CYS HA 1 1
1 213 1 1 15 CYS HB2 H 35.545 20.444 -4.369 1.00 . A A . 15 CYS HB2 1 1
1 214 1 1 15 CYS HB3 H 35.837 21.321 -5.862 1.00 . A A . 15 CYS HB3 1 1
1 215 1 1 15 CYS N N 36.957 18.255 -4.912 1.00 . A A . 15 CYS N 1 1
1 216 1 1 15 CYS O O 38.668 21.289 -5.840 1.00 . A A . 15 CYS O 1 1
1 217 1 1 15 CYS SG S 34.297 19.510 -6.188 1.00 . A A . 15 CYS SG 1 1
1 218 1 1 16 HIS C C 39.205 22.227 -2.834 1.00 . A A . 16 HIS C 1 1
1 219 1 1 16 HIS CA C 39.652 20.831 -3.233 1.00 . A A . 16 HIS CA 1 1
1 220 1 1 16 HIS CB C 40.967 20.828 -4.044 1.00 . A A . 16 HIS CB 1 1
1 221 1 1 16 HIS CD2 C 42.521 19.198 -2.753 1.00 . A A . 16 HIS CD2 1 1
1 222 1 1 16 HIS CE1 C 43.629 20.692 -1.574 1.00 . A A . 16 HIS CE1 1 1
1 223 1 1 16 HIS CG C 42.095 20.482 -3.114 1.00 . A A . 16 HIS CG 1 1
1 224 1 1 16 HIS H H 38.185 19.342 -3.455 1.00 . A A . 16 HIS H 1 1
1 225 1 1 16 HIS HA H 39.797 20.303 -2.287 1.00 . A A . 16 HIS HA 1 1
1 226 1 1 16 HIS HB2 H 40.930 20.090 -4.844 1.00 . A A . 16 HIS HB2 1 1
1 227 1 1 16 HIS HB3 H 41.175 21.788 -4.523 1.00 . A A . 16 HIS HB3 1 1
1 228 1 1 16 HIS HD1 H 42.624 22.359 -2.396 1.00 . A A . 16 HIS HD1 1 1
1 229 1 1 16 HIS HD2 H 42.182 18.255 -3.152 1.00 . A A . 16 HIS HD2 1 1
1 230 1 1 16 HIS HE1 H 44.299 21.129 -0.849 1.00 . A A . 16 HIS HE1 1 1
1 231 1 1 16 HIS N N 38.595 20.111 -3.926 1.00 . A A . 16 HIS N 1 1
1 232 1 1 16 HIS ND1 N 42.800 21.388 -2.404 1.00 . A A . 16 HIS ND1 1 1
1 233 1 1 16 HIS NE2 N 43.460 19.349 -1.788 1.00 . A A . 16 HIS NE2 1 1
1 234 1 1 16 HIS O O 39.833 23.203 -3.204 1.00 . A A . 16 HIS O 1 1
1 235 1 1 17 LEU C C 37.359 24.634 -2.469 1.00 . A A . 17 LEU C 1 1
1 236 1 1 17 LEU CA C 37.476 23.463 -1.489 1.00 . A A . 17 LEU CA 1 1
1 237 1 1 17 LEU CB C 38.045 23.798 -0.094 1.00 . A A . 17 LEU CB 1 1
1 238 1 1 17 LEU CD1 C 40.505 22.967 -0.125 1.00 . A A . 17 LEU CD1 1 1
1 239 1 1 17 LEU CD2 C 39.908 25.387 -0.751 1.00 . A A . 17 LEU CD2 1 1
1 240 1 1 17 LEU CG C 39.536 24.154 0.088 1.00 . A A . 17 LEU CG 1 1
1 241 1 1 17 LEU H H 37.734 21.376 -1.747 1.00 . A A . 17 LEU H 1 1
1 242 1 1 17 LEU HA H 36.433 23.186 -1.323 1.00 . A A . 17 LEU HA 1 1
1 243 1 1 17 LEU HB2 H 37.451 24.598 0.358 1.00 . A A . 17 LEU HB2 1 1
1 244 1 1 17 LEU HB3 H 37.858 22.933 0.547 1.00 . A A . 17 LEU HB3 1 1
1 245 1 1 17 LEU HD11 H 39.992 22.005 -0.146 1.00 . A A . 17 LEU HD11 1 1
1 246 1 1 17 LEU HD12 H 41.071 23.086 -1.047 1.00 . A A . 17 LEU HD12 1 1
1 247 1 1 17 LEU HD13 H 41.260 22.932 0.660 1.00 . A A . 17 LEU HD13 1 1
1 248 1 1 17 LEU HD21 H 39.135 26.149 -0.670 1.00 . A A . 17 LEU HD21 1 1
1 249 1 1 17 LEU HD22 H 40.842 25.827 -0.404 1.00 . A A . 17 LEU HD22 1 1
1 250 1 1 17 LEU HD23 H 40.004 25.161 -1.809 1.00 . A A . 17 LEU HD23 1 1
1 251 1 1 17 LEU HG H 39.652 24.469 1.132 1.00 . A A . 17 LEU HG 1 1
1 252 1 1 17 LEU N N 38.100 22.248 -2.058 1.00 . A A . 17 LEU N 1 1
1 253 1 1 17 LEU O O 37.649 24.483 -3.647 1.00 . A A . 17 LEU O 1 1
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