NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
487004 |
1amb   |
cing | 4-filtered-FRED | STAR | entry | full | 183 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1amb
# This FRED archive file contains, for PDB entry <1amb>:
#
# - 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, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister,
# G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for
# 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389?396.
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_1amb
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1amb
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 3259.43
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 $AMYLOID_BETA_PEPTIDE A . 1 1
stop_
save_
save_AMYLOID_BETA_PEPTIDE
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "AMYLOID BETA PEPTIDE"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code DAEFRHDSGYEVHHQKLVFFAEDVGSNK
_Entity.Number_of_monomers 28
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 ASP . 1 1
2 ALA . 1 1
3 GLU . 1 1
4 PHE . 1 1
5 ARG . 1 1
6 HIS . 1 1
7 ASP . 1 1
8 SER . 1 1
9 GLY . 1 1
10 TYR . 1 1
11 GLU . 1 1
12 VAL . 1 1
13 HIS . 1 1
14 HIS . 1 1
15 GLN . 1 1
16 LYS . 1 1
17 LEU . 1 1
18 VAL . 1 1
19 PHE . 1 1
20 PHE . 1 1
21 ALA . 1 1
22 GLU . 1 1
23 ASP . 1 1
24 VAL . 1 1
25 GLY . 1 1
26 SER . 1 1
27 ASN . 1 1
28 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
ASP 1 1 1 1
ALA 2 2 1 1
GLU 3 3 1 1
PHE 4 4 1 1
ARG 5 5 1 1
HIS 6 6 1 1
ASP 7 7 1 1
SER 8 8 1 1
GLY 9 9 1 1
TYR 10 10 1 1
GLU 11 11 1 1
VAL 12 12 1 1
HIS 13 13 1 1
HIS 14 14 1 1
GLN 15 15 1 1
LYS 16 16 1 1
LEU 17 17 1 1
VAL 18 18 1 1
PHE 19 19 1 1
PHE 20 20 1 1
ALA 21 21 1 1
GLU 22 22 1 1
ASP 23 23 1 1
VAL 24 24 1 1
GLY 25 25 1 1
SER 26 26 1 1
ASN 27 27 1 1
LYS 28 28 1 1
stop_
save_
save_CNS/XPLOR_distance_constraints_5_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 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
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 ALA HA . . . . 1 1
1 1 2 1 1 4 PHE H . . . . 1 1
2 1 1 1 1 2 ALA MB . . . . 1 1
2 1 2 1 1 4 PHE H . . . . 1 1
3 1 1 1 1 2 ALA H . . . . 1 1
3 1 2 1 1 3 GLU H . . . . 1 1
4 1 1 1 1 2 ALA H . . . . 1 1
4 1 2 1 1 4 PHE QB . . . . 1 1
5 1 1 1 1 1 ASP QB . . . . 1 1
5 1 2 1 1 2 ALA H . . . . 1 1
6 1 1 1 1 2 ALA H . . . . 1 1
6 1 2 1 1 3 GLU HA . . . . 1 1
7 1 1 1 1 3 GLU HA . . . . 1 1
7 1 2 1 1 4 PHE H . . . . 1 1
8 1 1 1 1 3 GLU HB3 . . . . 1 1
8 1 2 1 1 4 PHE H . . . . 1 1
9 1 1 1 1 3 GLU HB2 . . . . 1 1
9 1 2 1 1 4 PHE H . . . . 1 1
10 1 1 1 1 3 GLU H . . . . 1 1
10 1 2 1 1 4 PHE H . . . . 1 1
11 1 1 1 1 2 ALA HA . . . . 1 1
11 1 2 1 1 3 GLU H . . . . 1 1
12 1 1 1 1 4 PHE QB . . . . 1 1
12 1 2 1 1 5 ARG H . . . . 1 1
13 1 1 1 1 4 PHE HA . . . . 1 1
13 1 2 1 1 5 ARG H . . . . 1 1
14 1 1 1 1 5 ARG H . . . . 1 1
14 1 2 1 1 5 ARG HB2 . . . . 1 1
15 1 1 1 1 6 HIS H . . . . 1 1
15 1 2 1 1 7 ASP H . . . . 1 1
16 1 1 1 1 5 ARG H . . . . 1 1
16 1 2 1 1 6 HIS H . . . . 1 1
17 1 1 1 1 5 ARG HA . . . . 1 1
17 1 2 1 1 6 HIS H . . . . 1 1
18 1 1 1 1 7 ASP QB . . . . 1 1
18 1 2 1 1 8 SER H . . . . 1 1
19 1 1 1 1 8 SER HA . . . . 1 1
19 1 2 1 1 9 GLY QA . . . . 1 1
20 1 1 1 1 7 ASP H . . . . 1 1
20 1 2 1 1 8 SER H . . . . 1 1
21 1 1 1 1 10 TYR QB . . . . 1 1
21 1 2 1 1 11 GLU H . . . . 1 1
22 1 1 1 1 7 ASP QB . . . . 1 1
22 1 2 1 1 10 TYR QB . . . . 1 1
23 1 1 1 1 10 TYR QD . . . . 1 1
23 1 2 1 1 11 GLU H . . . . 1 1
24 1 1 1 1 6 HIS HD2 . . . . 1 1
24 1 2 1 1 10 TYR QE . . . . 1 1
25 1 1 1 1 10 TYR QD . . . . 1 1
25 1 2 1 1 11 GLU HA . . . . 1 1
26 1 1 1 1 11 GLU QB . . . . 1 1
26 1 2 1 1 12 VAL H . . . . 1 1
27 1 1 1 1 11 GLU QB . . . . 1 1
27 1 2 1 1 12 VAL HA . . . . 1 1
28 1 1 1 1 11 GLU QB . . . . 1 1
28 1 2 1 1 12 VAL QG . . . . 1 1
29 1 1 1 1 10 TYR H . . . . 1 1
29 1 2 1 1 11 GLU H . . . . 1 1
30 1 1 1 1 10 TYR HA . . . . 1 1
30 1 2 1 1 11 GLU H . . . . 1 1
31 1 1 1 1 12 VAL HB . . . . 1 1
31 1 2 1 1 13 HIS H . . . . 1 1
32 1 1 1 1 12 VAL H . . . . 1 1
32 1 2 1 1 13 HIS H . . . . 1 1
33 1 1 1 1 12 VAL H . . . . 1 1
33 1 2 1 1 12 VAL QG . . . . 1 1
34 1 1 1 1 13 HIS HB3 . . . . 1 1
34 1 2 1 1 14 HIS H . . . . 1 1
35 1 1 1 1 13 HIS HE1 . . . . 1 1
35 1 2 1 1 17 LEU QD . . . . 1 1
36 1 1 1 1 12 VAL HA . . . . 1 1
36 1 2 1 1 13 HIS H . . . . 1 1
37 1 1 1 1 12 VAL QG . . . . 1 1
37 1 2 1 1 13 HIS H . . . . 1 1
38 1 1 1 1 13 HIS HD2 . . . . 1 1
38 1 2 1 1 14 HIS HA . . . . 1 1
39 1 1 1 1 13 HIS HD2 . . . . 1 1
39 1 2 1 1 14 HIS QB . . . . 1 1
40 1 1 1 1 14 HIS QB . . . . 1 1
40 1 2 1 1 15 GLN QE . . . . 1 1
41 1 1 1 1 12 VAL QG . . . . 1 1
41 1 2 1 1 14 HIS HE1 . . . . 1 1
42 1 1 1 1 14 HIS H . . . . 1 1
42 1 2 1 1 15 GLN H . . . . 1 1
43 1 1 1 1 13 HIS H . . . . 1 1
43 1 2 1 1 14 HIS H . . . . 1 1
44 1 1 1 1 13 HIS HA . . . . 1 1
44 1 2 1 1 14 HIS H . . . . 1 1
45 1 1 1 1 11 GLU HA . . . . 1 1
45 1 2 1 1 14 HIS H . . . . 1 1
46 1 1 1 1 15 GLN QB . . . . 1 1
46 1 2 1 1 16 LYS H . . . . 1 1
47 1 1 1 1 15 GLN H . . . . 1 1
47 1 2 1 1 15 GLN HB2 . . . . 1 1
48 1 1 1 1 15 GLN HA . . . . 1 1
48 1 2 1 1 15 GLN HB2 . . . . 1 1
49 1 1 1 1 12 VAL HA . . . . 1 1
49 1 2 1 1 15 GLN HB2 . . . . 1 1
50 1 1 1 1 15 GLN QG . . . . 1 1
50 1 2 1 1 16 LYS H . . . . 1 1
51 1 1 1 1 15 GLN QG . . . . 1 1
51 1 2 1 1 19 PHE QD . . . . 1 1
52 1 1 1 1 15 GLN HA . . . . 1 1
52 1 2 1 1 15 GLN QG . . . . 1 1
53 1 1 1 1 12 VAL HA . . . . 1 1
53 1 2 1 1 15 GLN QG . . . . 1 1
54 1 1 1 1 15 GLN H . . . . 1 1
54 1 2 1 1 16 LYS H . . . . 1 1
55 1 1 1 1 15 GLN H . . . . 1 1
55 1 2 1 1 17 LEU H . . . . 1 1
56 1 1 1 1 12 VAL HA . . . . 1 1
56 1 2 1 1 15 GLN H . . . . 1 1
57 1 1 1 1 12 VAL QG . . . . 1 1
57 1 2 1 1 15 GLN H . . . . 1 1
58 1 1 1 1 16 LYS HA . . . . 1 1
58 1 2 1 1 19 PHE QD . . . . 1 1
59 1 1 1 1 16 LYS HB3 . . . . 1 1
59 1 2 1 1 17 LEU H . . . . 1 1
60 1 1 1 1 13 HIS HA . . . . 1 1
60 1 2 1 1 16 LYS HB3 . . . . 1 1
61 1 1 1 1 16 LYS HB2 . . . . 1 1
61 1 2 1 1 17 LEU H . . . . 1 1
62 1 1 1 1 13 HIS HA . . . . 1 1
62 1 2 1 1 16 LYS HB2 . . . . 1 1
63 1 1 1 1 16 LYS QD . . . . 1 1
63 1 2 1 1 17 LEU HA . . . . 1 1
64 1 1 1 1 17 LEU QD . . . . 1 1
64 1 2 1 1 20 PHE QD . . . . 1 1
65 1 1 1 1 17 LEU QD . . . . 1 1
65 1 2 1 1 20 PHE QB . . . . 1 1
66 1 1 1 1 16 LYS H . . . . 1 1
66 1 2 1 1 17 LEU H . . . . 1 1
67 1 1 1 1 17 LEU H . . . . 1 1
67 1 2 1 1 18 VAL H . . . . 1 1
68 1 1 1 1 14 HIS HA . . . . 1 1
68 1 2 1 1 17 LEU H . . . . 1 1
69 1 1 1 1 16 LYS HA . . . . 1 1
69 1 2 1 1 17 LEU H . . . . 1 1
70 1 1 1 1 18 VAL HB . . . . 1 1
70 1 2 1 1 19 PHE H . . . . 1 1
71 1 1 1 1 15 GLN HA . . . . 1 1
71 1 2 1 1 18 VAL QG . . . . 1 1
72 1 1 1 1 17 LEU HA . . . . 1 1
72 1 2 1 1 18 VAL H . . . . 1 1
73 1 1 1 1 17 LEU QB . . . . 1 1
73 1 2 1 1 18 VAL H . . . . 1 1
74 1 1 1 1 16 LYS HA . . . . 1 1
74 1 2 1 1 19 PHE QB . . . . 1 1
75 1 1 1 1 18 VAL H . . . . 1 1
75 1 2 1 1 19 PHE H . . . . 1 1
76 1 1 1 1 16 LYS HA . . . . 1 1
76 1 2 1 1 19 PHE H . . . . 1 1
77 1 1 1 1 18 VAL HA . . . . 1 1
77 1 2 1 1 19 PHE H . . . . 1 1
78 1 1 1 1 20 PHE HA . . . . 1 1
78 1 2 1 1 24 VAL H . . . . 1 1
79 1 1 1 1 19 PHE QD . . . . 1 1
79 1 2 1 1 20 PHE HA . . . . 1 1
80 1 1 1 1 20 PHE HA . . . . 1 1
80 1 2 1 1 24 VAL QG . . . . 1 1
81 1 1 1 1 20 PHE HA . . . . 1 1
81 1 2 1 1 20 PHE QB . . . . 1 1
82 1 1 1 1 20 PHE QB . . . . 1 1
82 1 2 1 1 21 ALA H . . . . 1 1
83 1 1 1 1 19 PHE H . . . . 1 1
83 1 2 1 1 20 PHE H . . . . 1 1
84 1 1 1 1 17 LEU HA . . . . 1 1
84 1 2 1 1 20 PHE H . . . . 1 1
85 1 1 1 1 21 ALA MB . . . . 1 1
85 1 2 1 1 22 GLU H . . . . 1 1
86 1 1 1 1 21 ALA MB . . . . 1 1
86 1 2 1 1 22 GLU HA . . . . 1 1
87 1 1 1 1 18 VAL QG . . . . 1 1
87 1 2 1 1 21 ALA MB . . . . 1 1
88 1 1 1 1 20 PHE HA . . . . 1 1
88 1 2 1 1 21 ALA H . . . . 1 1
89 1 1 1 1 18 VAL HA . . . . 1 1
89 1 2 1 1 21 ALA H . . . . 1 1
90 1 1 1 1 19 PHE HA . . . . 1 1
90 1 2 1 1 22 GLU QB . . . . 1 1
91 1 1 1 1 22 GLU HA . . . . 1 1
91 1 2 1 1 22 GLU HG2 . . . . 1 1
92 1 1 1 1 21 ALA H . . . . 1 1
92 1 2 1 1 22 GLU H . . . . 1 1
93 1 1 1 1 19 PHE HA . . . . 1 1
93 1 2 1 1 22 GLU H . . . . 1 1
94 1 1 1 1 18 VAL HA . . . . 1 1
94 1 2 1 1 22 GLU H . . . . 1 1
95 1 1 1 1 23 ASP QB . . . . 1 1
95 1 2 1 1 24 VAL H . . . . 1 1
96 1 1 1 1 20 PHE HA . . . . 1 1
96 1 2 1 1 23 ASP HB3 . . . . 1 1
97 1 1 1 1 20 PHE HA . . . . 1 1
97 1 2 1 1 23 ASP HB2 . . . . 1 1
98 1 1 1 1 22 GLU H . . . . 1 1
98 1 2 1 1 23 ASP H . . . . 1 1
99 1 1 1 1 23 ASP H . . . . 1 1
99 1 2 1 1 24 VAL H . . . . 1 1
100 1 1 1 1 20 PHE HA . . . . 1 1
100 1 2 1 1 23 ASP H . . . . 1 1
101 1 1 1 1 22 GLU HA . . . . 1 1
101 1 2 1 1 23 ASP H . . . . 1 1
102 1 1 1 1 20 PHE QD . . . . 1 1
102 1 2 1 1 24 VAL HB . . . . 1 1
103 1 1 1 1 21 ALA HA . . . . 1 1
103 1 2 1 1 24 VAL HB . . . . 1 1
104 1 1 1 1 24 VAL HB . . . . 1 1
104 1 2 1 1 28 LYS HG3 . . . . 1 1
105 1 1 1 1 24 VAL QG . . . . 1 1
105 1 2 1 1 27 ASN QD . . . . 1 1
106 1 1 1 1 20 PHE QD . . . . 1 1
106 1 2 1 1 24 VAL QG . . . . 1 1
107 1 1 1 1 21 ALA HA . . . . 1 1
107 1 2 1 1 24 VAL QG . . . . 1 1
108 1 1 1 1 24 VAL H . . . . 1 1
108 1 2 1 1 25 GLY H . . . . 1 1
109 1 1 1 1 23 ASP HA . . . . 1 1
109 1 2 1 1 24 VAL H . . . . 1 1
110 1 1 1 1 25 GLY H . . . . 1 1
110 1 2 1 1 26 SER H . . . . 1 1
111 1 1 1 1 22 GLU HA . . . . 1 1
111 1 2 1 1 25 GLY H . . . . 1 1
112 1 1 1 1 24 VAL HA . . . . 1 1
112 1 2 1 1 25 GLY H . . . . 1 1
113 1 1 1 1 24 VAL QG . . . . 1 1
113 1 2 1 1 25 GLY H . . . . 1 1
114 1 1 1 1 26 SER QB . . . . 1 1
114 1 2 1 1 27 ASN HA . . . . 1 1
115 1 1 1 1 26 SER H . . . . 1 1
115 1 2 1 1 27 ASN H . . . . 1 1
116 1 1 1 1 26 SER HA . . . . 1 1
116 1 2 1 1 27 ASN H . . . . 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 . . . . . 4.85 1.8 5.35 1 1
2 1 . . . . . 5.23 1.8 5.73 1 1
3 1 . . . . . 4.05 1.8 4.55 1 1
4 1 . . . . . 6.37 1.8 6.87 1 1
5 1 . . . . . 3.81 1.8 4.31 1 1
6 1 . . . . . 5.63 1.8 6.13 1 1
7 1 . . . . . 3.26 1.8 3.76 1 1
8 1 . . . . . 3.53 1.8 4.03 1 1
9 1 . . . . . 3.74 1.8 4.24 1 1
10 1 . . . . . 3.14 1.8 3.64 1 1
11 1 . . . . . 3.23 1.8 3.73 1 1
12 1 . . . . . 3.04 1.8 3.54 1 1
13 1 . . . . . 3.4 1.8 3.9 1 1
14 1 . . . . . 3.5 1.8 4.0 1 1
15 1 . . . . . 3.22 1.8 3.72 1 1
16 1 . . . . . 3.32 1.8 3.82 1 1
17 1 . . . . . 2.62 1.8 3.12 1 1
18 1 . . . . . 3.49 1.8 3.99 1 1
19 1 . . . . . 5.11 1.8 5.61 1 1
20 1 . . . . . 3.26 1.8 3.76 1 1
21 1 . . . . . 2.9 1.8 3.4 1 1
22 1 . . . . . 3.75 1.8 4.25 1 1
23 1 . . . . . 4.75 1.8 5.25 1 1
24 1 . . . . . 4.35 1.8 4.85 1 1
25 1 . . . . . 4.27 1.8 4.77 1 1
26 1 . . . . . 3.94 1.8 4.44 1 1
27 1 . . . . . 5.15 1.8 5.65 1 1
28 1 . . . . . 5.07 1.8 5.57 1 1
29 1 . . . . . 3.41 1.8 3.91 1 1
30 1 . . . . . 3.63 1.8 4.13 1 1
31 1 . . . . . 3.15 1.8 3.65 1 1
32 1 . . . . . 2.77 1.8 3.27 1 1
33 1 . . . . . 3.52 1.8 4.02 1 1
34 1 . . . . . 2.59 1.8 3.09 1 1
35 1 . . . . . 5.29 1.8 5.79 1 1
36 1 . . . . . 3.45 1.8 3.95 1 1
37 1 . . . . . 4.03 1.8 4.35 1 1
38 1 . . . . . 4.53 1.8 5.03 1 1
39 1 . . . . . 4.04 1.8 4.54 1 1
40 1 . . . . . 3.96 1.8 4.46 1 1
41 1 . . . . . 5.88 1.8 6.38 1 1
42 1 . . . . . 2.69 1.8 3.19 1 1
43 1 . . . . . 3.0 1.8 3.5 1 1
44 1 . . . . . 3.73 1.8 4.23 1 1
45 1 . . . . . 3.88 1.8 4.38 1 1
46 1 . . . . . 3.84 1.8 4.34 1 1
47 1 . . . . . . 1.8 2.1 1 1
48 1 . . . . . 2.97 1.8 3.47 1 1
49 1 . . . . . 3.14 1.8 3.64 1 1
50 1 . . . . . 4.02 1.8 4.52 1 1
51 1 . . . . . 5.19 1.8 5.69 1 1
52 1 . . . . . 3.46 1.8 3.96 1 1
53 1 . . . . . 3.81 1.8 4.31 1 1
54 1 . . . . . 2.49 1.8 2.99 1 1
55 1 . . . . . 3.77 1.8 4.27 1 1
56 1 . . . . . 3.55 1.8 4.05 1 1
57 1 . . . . . 4.95 1.8 5.45 1 1
58 1 . . . . . 4.07 1.8 4.57 1 1
59 1 . . . . . 3.35 1.8 3.85 1 1
60 1 . . . . . 3.86 1.8 4.36 1 1
61 1 . . . . . 3.29 1.8 3.79 1 1
62 1 . . . . . 4.58 1.8 5.08 1 1
63 1 . . . . . 2.85 1.8 3.35 1 1
64 1 . . . . . 4.98 1.8 5.48 1 1
65 1 . . . . . 5.12 1.8 5.62 1 1
66 1 . . . . . 2.97 1.8 3.47 1 1
67 1 . . . . . 2.81 1.8 3.31 1 1
68 1 . . . . . 2.95 1.8 3.45 1 1
69 1 . . . . . 3.63 1.8 4.13 1 1
70 1 . . . . . 2.83 1.8 3.33 1 1
71 1 . . . . . 4.44 1.8 4.94 1 1
72 1 . . . . . 3.44 1.8 3.94 1 1
73 1 . . . . . 3.41 1.8 3.91 1 1
74 1 . . . . . 3.13 1.8 3.63 1 1
75 1 . . . . . 2.78 1.8 3.28 1 1
76 1 . . . . . 2.81 1.8 3.31 1 1
77 1 . . . . . 3.49 1.8 3.99 1 1
78 1 . . . . . 2.56 1.8 3.06 1 1
79 1 . . . . . 5.08 1.8 5.58 1 1
80 1 . . . . . 5.88 1.8 6.38 1 1
81 1 . . . . . 2.63 1.8 2.72 1 1
82 1 . . . . . 3.0 1.8 3.5 1 1
83 1 . . . . . 2.93 1.8 3.43 1 1
84 1 . . . . . 3.28 1.8 3.78 1 1
85 1 . . . . . 3.57 1.8 4.07 1 1
86 1 . . . . . 4.29 1.8 4.79 1 1
87 1 . . . . . 7.05 1.8 7.55 1 1
88 1 . . . . . 3.77 1.8 4.27 1 1
89 1 . . . . . 3.61 1.8 4.11 1 1
90 1 . . . . . 3.67 1.8 4.17 1 1
91 1 . . . . . 3.44 1.8 3.94 1 1
92 1 . . . . . 2.7 1.8 3.2 1 1
93 1 . . . . . 3.94 1.8 4.44 1 1
94 1 . . . . . 3.95 1.8 4.45 1 1
95 1 . . . . . 3.13 1.8 3.63 1 1
96 1 . . . . . 3.52 1.8 4.02 1 1
97 1 . . . . . 3.56 1.8 4.06 1 1
98 1 . . . . . 2.54 1.8 3.04 1 1
99 1 . . . . . 2.76 1.8 3.26 1 1
100 1 . . . . . 3.86 1.8 4.36 1 1
101 1 . . . . . 3.23 1.8 3.73 1 1
102 1 . . . . . 4.88 1.8 5.38 1 1
103 1 . . . . . 3.61 1.8 4.11 1 1
104 1 . . . . . 3.19 1.8 3.69 1 1
105 1 . . . . . 5.52 1.8 6.02 1 1
106 1 . . . . . 4.18 1.8 4.68 1 1
107 1 . . . . . 4.42 1.8 4.92 1 1
108 1 . . . . . 2.72 1.8 3.22 1 1
109 1 . . . . . 4.36 1.8 4.86 1 1
110 1 . . . . . 3.19 1.8 3.69 1 1
111 1 . . . . . 3.62 1.8 4.12 1 1
112 1 . . . . . 2.82 1.8 3.32 1 1
113 1 . . . . . 4.24 1.8 4.74 1 1
114 1 . . . . . 4.85 1.8 5.35 1 1
115 1 . . . . . 2.88 1.8 3.38 1 1
116 1 . . . . . 3.38 1.8 3.88 1 1
stop_
save_
save_CNS/XPLOR_distance_constraints_7_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 2
_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 2
2 1 . . . 1 2
3 1 . . . 1 2
4 1 . . . 1 2
5 1 . . . 1 2
6 1 . . . 1 2
7 1 . . . 1 2
8 1 . . . 1 2
9 1 . . . 1 2
10 1 . . . 1 2
11 1 . . . 1 2
12 1 . . . 1 2
13 1 . . . 1 2
14 1 . . . 1 2
15 1 . . . 1 2
16 1 . . . 1 2
17 1 . . . 1 2
18 1 . . . 1 2
19 1 . . . 1 2
20 1 . . . 1 2
21 1 . . . 1 2
22 1 . . . 1 2
23 1 . . . 1 2
24 1 . . . 1 2
25 1 . . . 1 2
26 1 . . . 1 2
27 1 . . . 1 2
28 1 . . . 1 2
29 1 . . . 1 2
30 1 . . . 1 2
31 1 . . . 1 2
32 1 . . . 1 2
33 1 . . . 1 2
34 1 . . . 1 2
35 1 . . . 1 2
36 1 . . . 1 2
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 2 ALA H . . . . 1 2
1 1 2 1 1 2 ALA MB . . . . 1 2
2 1 1 1 1 3 GLU HA . . . . 1 2
2 1 2 1 1 3 GLU HB3 . . . . 1 2
3 1 1 1 1 3 GLU HA . . . . 1 2
3 1 2 1 1 3 GLU HB2 . . . . 1 2
4 1 1 1 1 4 PHE HA . . . . 1 2
4 1 2 1 1 4 PHE QD . . . . 1 2
5 1 1 1 1 5 ARG HB3 . . . . 1 2
5 1 2 1 1 5 ARG QD . . . . 1 2
6 1 1 1 1 5 ARG HB2 . . . . 1 2
6 1 2 1 1 5 ARG QD . . . . 1 2
7 1 1 1 1 5 ARG H . . . . 1 2
7 1 2 1 1 5 ARG QG . . . . 1 2
8 1 1 1 1 5 ARG QD . . . . 1 2
8 1 2 1 1 5 ARG QG . . . . 1 2
9 1 1 1 1 7 ASP H . . . . 1 2
9 1 2 1 1 7 ASP QB . . . . 1 2
10 1 1 1 1 8 SER H . . . . 1 2
10 1 2 1 1 8 SER HB2 . . . . 1 2
11 1 1 1 1 10 TYR H . . . . 1 2
11 1 2 1 1 10 TYR HA . . . . 1 2
12 1 1 1 1 10 TYR HA . . . . 1 2
12 1 2 1 1 10 TYR QD . . . . 1 2
13 1 1 1 1 10 TYR H . . . . 1 2
13 1 2 1 1 10 TYR QB . . . . 1 2
14 1 1 1 1 10 TYR HA . . . . 1 2
14 1 2 1 1 10 TYR QE . . . . 1 2
15 1 1 1 1 10 TYR H . . . . 1 2
15 1 2 1 1 10 TYR QD . . . . 1 2
16 1 1 1 1 11 GLU H . . . . 1 2
16 1 2 1 1 11 GLU QG . . . . 1 2
17 1 1 1 1 11 GLU HA . . . . 1 2
17 1 2 1 1 11 GLU QG . . . . 1 2
18 1 1 1 1 12 VAL H . . . . 1 2
18 1 2 1 1 12 VAL HB . . . . 1 2
19 1 1 1 1 16 LYS QD . . . . 1 2
19 1 2 1 1 16 LYS QG . . . . 1 2
20 1 1 1 1 16 LYS QE . . . . 1 2
20 1 2 1 1 16 LYS QG . . . . 1 2
21 1 1 1 1 17 LEU HA . . . . 1 2
21 1 2 1 1 17 LEU QD . . . . 1 2
22 1 1 1 1 17 LEU H . . . . 1 2
22 1 2 1 1 17 LEU QB . . . . 1 2
23 1 1 1 1 17 LEU H . . . . 1 2
23 1 2 1 1 17 LEU QD . . . . 1 2
24 1 1 1 1 18 VAL H . . . . 1 2
24 1 2 1 1 18 VAL HB . . . . 1 2
25 1 1 1 1 21 ALA H . . . . 1 2
25 1 2 1 1 21 ALA MB . . . . 1 2
26 1 1 1 1 22 GLU HA . . . . 1 2
26 1 2 1 1 22 GLU QB . . . . 1 2
27 1 1 1 1 22 GLU QB . . . . 1 2
27 1 2 1 1 22 GLU HG2 . . . . 1 2
28 1 1 1 1 22 GLU QB . . . . 1 2
28 1 2 1 1 22 GLU HG3 . . . . 1 2
29 1 1 1 1 22 GLU H . . . . 1 2
29 1 2 1 1 22 GLU HG3 . . . . 1 2
30 1 1 1 1 22 GLU H . . . . 1 2
30 1 2 1 1 22 GLU HG2 . . . . 1 2
31 1 1 1 1 23 ASP H . . . . 1 2
31 1 2 1 1 23 ASP HB2 . . . . 1 2
32 1 1 1 1 23 ASP HA . . . . 1 2
32 1 2 1 1 23 ASP HB2 . . . . 1 2
33 1 1 1 1 24 VAL H . . . . 1 2
33 1 2 1 1 24 VAL QG . . . . 1 2
34 1 1 1 1 25 GLY H . . . . 1 2
34 1 2 1 1 25 GLY QA . . . . 1 2
35 1 1 1 1 26 SER H . . . . 1 2
35 1 2 1 1 26 SER HA . . . . 1 2
36 1 1 1 1 28 LYS HB2 . . . . 1 2
36 1 2 1 1 28 LYS HG3 . . . . 1 2
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.73 1.8 2.73 1 2
2 1 . . . . . 2.21 1.8 2.21 1 2
3 1 . . . . . 2.24 1.8 2.24 1 2
4 1 . . . . . 2.27 1.8 2.27 1 2
5 1 . . . . . 2.44 1.8 2.44 1 2
6 1 . . . . . 2.41 1.8 2.41 1 2
7 1 . . . . . 2.31 1.8 2.31 1 2
8 1 . . . . . 2.36 1.8 2.36 1 2
9 1 . . . . . 3.62 1.8 3.62 1 2
10 1 . . . . . 3.06 1.8 3.06 1 2
11 1 . . . . . 2.86 1.8 2.86 1 2
12 1 . . . . . 3.65 1.8 3.65 1 2
13 1 . . . . . 2.8 1.8 2.8 1 2
14 1 . . . . . 4.52 1.8 4.52 1 2
15 1 . . . . . 3.96 1.8 3.96 1 2
16 1 . . . . . 3.71 1.8 3.71 1 2
17 1 . . . . . 3.56 1.8 3.56 1 2
18 1 . . . . . 2.21 1.8 2.21 1 2
19 1 . . . . . 2.02 1.8 2.02 1 2
20 1 . . . . . 3.37 1.8 3.37 1 2
21 1 . . . . . 3.1 1.8 3.1 1 2
22 1 . . . . . 2.33 1.8 2.33 1 2
23 1 . . . . . 4.14 1.8 4.14 1 2
24 1 . . . . . 2.2 1.8 2.2 1 2
25 1 . . . . . 2.71 1.8 2.71 1 2
26 1 . . . . . 2.56 1.8 2.56 1 2
27 1 . . . . . 2.71 1.8 2.71 1 2
28 1 . . . . . 2.66 1.8 2.66 1 2
29 1 . . . . . 3.04 1.8 3.04 1 2
30 1 . . . . . 2.97 1.8 2.97 1 2
31 1 . . . . . 2.25 1.8 2.25 1 2
32 1 . . . . . 2.76 1.8 2.76 1 2
33 1 . . . . . 2.8 1.8 2.8 1 2
34 1 . . . . . 2.28 1.8 2.28 1 2
35 1 . . . . . 3.02 1.8 3.02 1 2
36 1 . . . . . 2.98 1.8 2.98 1 2
stop_
save_
save_CNS/XPLOR_dihedral_15
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID 1
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID .
_Torsion_angle_constraint_list.Block_ID .
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . 1 1 2 ALA H 1 1 2 ALA N 1 1 2 ALA CA 1 1 2 ALA HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
2 . 1 1 3 GLU H 1 1 3 GLU N 1 1 3 GLU CA 1 1 3 GLU HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
3 . 1 1 4 PHE H 1 1 4 PHE N 1 1 4 PHE CA 1 1 4 PHE HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
4 . 1 1 5 ARG H 1 1 5 ARG N 1 1 5 ARG CA 1 1 5 ARG HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
5 . 1 1 6 HIS H 1 1 6 HIS N 1 1 6 HIS CA 1 1 6 HIS HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
6 . 1 1 7 ASP H 1 1 7 ASP N 1 1 7 ASP CA 1 1 7 ASP HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
7 . 1 1 8 SER H 1 1 8 SER N 1 1 8 SER CA 1 1 8 SER HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
8 . 1 1 10 TYR H 1 1 10 TYR N 1 1 10 TYR CA 1 1 10 TYR HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
9 . 1 1 11 GLU H 1 1 11 GLU N 1 1 11 GLU CA 1 1 11 GLU HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
10 . 1 1 12 VAL H 1 1 12 VAL N 1 1 12 VAL CA 1 1 12 VAL HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
11 . 1 1 13 HIS H 1 1 13 HIS N 1 1 13 HIS CA 1 1 13 HIS HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
12 . 1 1 14 HIS H 1 1 14 HIS N 1 1 14 HIS CA 1 1 14 HIS HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
13 . 1 1 15 GLN H 1 1 15 GLN N 1 1 15 GLN CA 1 1 15 GLN HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
14 . 1 1 16 LYS H 1 1 16 LYS N 1 1 16 LYS CA 1 1 16 LYS HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
15 . 1 1 17 LEU H 1 1 17 LEU N 1 1 17 LEU CA 1 1 17 LEU HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
16 . 1 1 18 VAL H 1 1 18 VAL N 1 1 18 VAL CA 1 1 18 VAL HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
17 . 1 1 19 PHE H 1 1 19 PHE N 1 1 19 PHE CA 1 1 19 PHE HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
18 . 1 1 20 PHE H 1 1 20 PHE N 1 1 20 PHE CA 1 1 20 PHE HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
19 . 1 1 21 ALA H 1 1 21 ALA N 1 1 21 ALA CA 1 1 21 ALA HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
20 . 1 1 22 GLU H 1 1 22 GLU N 1 1 22 GLU CA 1 1 22 GLU HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
21 . 1 1 23 ASP H 1 1 23 ASP N 1 1 23 ASP CA 1 1 23 ASP HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
22 . 1 1 24 VAL H 1 1 24 VAL N 1 1 24 VAL CA 1 1 24 VAL HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
23 . 1 1 26 SER H 1 1 26 SER N 1 1 26 SER CA 1 1 26 SER HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
24 . 1 1 27 ASN H 1 1 27 ASN N 1 1 27 ASN CA 1 1 27 ASN HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
25 . 1 1 28 LYS H 1 1 28 LYS N 1 1 28 LYS CA 1 1 28 LYS HA 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
26 . 1 1 2 ALA H 1 1 2 ALA N 1 1 2 ALA CA 1 1 2 ALA HA 0.0 1.0 . . . . . . . . . . . . . . . . 1 1
27 . 1 1 5 ARG H 1 1 5 ARG N 1 1 5 ARG CA 1 1 5 ARG HA 0.0 1.0 . . . . . . . . . . . . . . . . 1 1
28 . 1 1 9 GLY H 1 1 9 GLY N 1 1 9 GLY CA 1 1 9 GLY HA2 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
29 . 1 1 25 GLY H 1 1 25 GLY N 1 1 25 GLY CA 1 1 25 GLY HA2 0.0 0.0 . . . . . . . . . . . . . . . . 1 1
stop_
save_
save_CNS/XPLOR_dihedral_17
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID 1
_Torsion_angle_constraint_list.ID 2
_Torsion_angle_constraint_list.Constraint_file_ID .
_Torsion_angle_constraint_list.Block_ID .
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . 1 1 12 VAL HA 1 1 12 VAL CA 1 1 12 VAL CB 1 1 12 VAL HB 0.0 0.0 . . . . . . . . . . . . . . . . 1 2
2 . 1 1 24 VAL HA 1 1 24 VAL CA 1 1 24 VAL CB 1 1 24 VAL HB 0.0 0.0 . . . . . . . . . . . . . . . . 1 2
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 ASP C C 17.882 0.943 1.013 1.00 . A A . 1 ASP C 1 1
1 2 1 1 1 ASP CA C 19.047 0.403 1.844 1.00 . A A . 1 ASP CA 1 1
1 3 1 1 1 ASP CB C 19.992 1.551 2.204 1.00 . A A . 1 ASP CB 1 1
1 4 1 1 1 ASP CG C 19.184 2.719 2.772 1.00 . A A . 1 ASP CG 1 1
1 5 1 1 1 ASP H1 H 19.183 -0.966 0.281 1.00 . A A . 1 ASP H1 1 1
1 6 1 1 1 ASP H2 H 20.651 -0.198 0.659 1.00 . A A . 1 ASP H2 1 1
1 7 1 1 1 ASP H3 H 20.047 -1.416 1.673 1.00 . A A . 1 ASP H3 1 1
1 8 1 1 1 ASP HA H 18.666 -0.047 2.749 1.00 . A A . 1 ASP HA 1 1
1 9 1 1 1 ASP HB2 H 20.705 1.212 2.942 1.00 . A A . 1 ASP HB2 1 1
1 10 1 1 1 ASP HB3 H 20.517 1.876 1.319 1.00 . A A . 1 ASP HB3 1 1
1 11 1 1 1 ASP N N 19.788 -0.621 1.055 1.00 . A A . 1 ASP N 1 1
1 12 1 1 1 ASP O O 16.729 0.748 1.343 1.00 . A A . 1 ASP O 1 1
1 13 1 1 1 ASP OD1 O 18.837 2.661 3.940 1.00 . A A . 1 ASP OD1 1 1
1 14 1 1 1 ASP OD2 O 18.925 3.651 2.029 1.00 . A A . 1 ASP OD2 1 1
1 15 1 1 2 ALA C C 16.209 1.027 -1.431 1.00 . A A . 2 ALA C 1 1
1 16 1 1 2 ALA CA C 17.083 2.172 -0.915 1.00 . A A . 2 ALA CA 1 1
1 17 1 1 2 ALA CB C 17.697 2.919 -2.099 1.00 . A A . 2 ALA CB 1 1
1 18 1 1 2 ALA H H 19.109 1.767 -0.314 1.00 . A A . 2 ALA H 1 1
1 19 1 1 2 ALA HA H 16.480 2.853 -0.333 1.00 . A A . 2 ALA HA 1 1
1 20 1 1 2 ALA HB1 H 18.768 2.779 -2.096 1.00 . A A . 2 ALA HB1 1 1
1 21 1 1 2 ALA HB2 H 17.286 2.535 -3.020 1.00 . A A . 2 ALA HB2 1 1
1 22 1 1 2 ALA HB3 H 17.472 3.972 -2.015 1.00 . A A . 2 ALA HB3 1 1
1 23 1 1 2 ALA N N 18.173 1.620 -0.064 1.00 . A A . 2 ALA N 1 1
1 24 1 1 2 ALA O O 15.036 0.942 -1.124 1.00 . A A . 2 ALA O 1 1
1 25 1 1 3 GLU C C 15.295 -1.739 -1.597 1.00 . A A . 3 GLU C 1 1
1 26 1 1 3 GLU CA C 15.970 -0.991 -2.747 1.00 . A A . 3 GLU CA 1 1
1 27 1 1 3 GLU CB C 16.876 -1.937 -3.506 1.00 . A A . 3 GLU CB 1 1
1 28 1 1 3 GLU CD C 18.572 -3.739 -3.164 1.00 . A A . 3 GLU CD 1 1
1 29 1 1 3 GLU CG C 17.986 -2.449 -2.587 1.00 . A A . 3 GLU CG 1 1
1 30 1 1 3 GLU H H 17.717 0.232 -2.449 1.00 . A A . 3 GLU H 1 1
1 31 1 1 3 GLU HA H 15.226 -0.622 -3.425 1.00 . A A . 3 GLU HA 1 1
1 32 1 1 3 GLU HB2 H 16.289 -2.762 -3.870 1.00 . A A . 3 GLU HB2 1 1
1 33 1 1 3 GLU HB3 H 17.307 -1.410 -4.338 1.00 . A A . 3 GLU HB3 1 1
1 34 1 1 3 GLU HG2 H 18.763 -1.702 -2.510 1.00 . A A . 3 GLU HG2 1 1
1 35 1 1 3 GLU HG3 H 17.579 -2.648 -1.607 1.00 . A A . 3 GLU HG3 1 1
1 36 1 1 3 GLU N N 16.770 0.146 -2.213 1.00 . A A . 3 GLU N 1 1
1 37 1 1 3 GLU O O 14.219 -2.283 -1.745 1.00 . A A . 3 GLU O 1 1
1 38 1 1 3 GLU OE1 O 18.000 -4.256 -4.109 1.00 . A A . 3 GLU OE1 1 1
1 39 1 1 3 GLU OE2 O 19.584 -4.188 -2.650 1.00 . A A . 3 GLU OE2 1 1
1 40 1 1 4 PHE C C 13.972 -1.841 1.065 1.00 . A A . 4 PHE C 1 1
1 41 1 1 4 PHE CA C 15.312 -2.486 0.706 1.00 . A A . 4 PHE CA 1 1
1 42 1 1 4 PHE CB C 16.251 -2.409 1.902 1.00 . A A . 4 PHE CB 1 1
1 43 1 1 4 PHE CD1 C 17.422 -4.587 1.444 1.00 . A A . 4 PHE CD1 1 1
1 44 1 1 4 PHE CD2 C 16.182 -4.337 3.512 1.00 . A A . 4 PHE CD2 1 1
1 45 1 1 4 PHE CE1 C 17.772 -5.892 1.810 1.00 . A A . 4 PHE CE1 1 1
1 46 1 1 4 PHE CE2 C 16.532 -5.642 3.881 1.00 . A A . 4 PHE CE2 1 1
1 47 1 1 4 PHE CG C 16.629 -3.811 2.297 1.00 . A A . 4 PHE CG 1 1
1 48 1 1 4 PHE CZ C 17.328 -6.419 3.030 1.00 . A A . 4 PHE CZ 1 1
1 49 1 1 4 PHE H H 16.786 -1.327 -0.353 1.00 . A A . 4 PHE H 1 1
1 50 1 1 4 PHE HA H 15.158 -3.524 0.452 1.00 . A A . 4 PHE HA 1 1
1 51 1 1 4 PHE HB2 H 17.138 -1.854 1.632 1.00 . A A . 4 PHE HB2 1 1
1 52 1 1 4 PHE HB3 H 15.753 -1.923 2.726 1.00 . A A . 4 PHE HB3 1 1
1 53 1 1 4 PHE HD1 H 17.759 -4.179 0.500 1.00 . A A . 4 PHE HD1 1 1
1 54 1 1 4 PHE HD2 H 15.565 -3.736 4.164 1.00 . A A . 4 PHE HD2 1 1
1 55 1 1 4 PHE HE1 H 18.385 -6.491 1.154 1.00 . A A . 4 PHE HE1 1 1
1 56 1 1 4 PHE HE2 H 16.187 -6.048 4.820 1.00 . A A . 4 PHE HE2 1 1
1 57 1 1 4 PHE HZ H 17.598 -7.426 3.313 1.00 . A A . 4 PHE HZ 1 1
1 58 1 1 4 PHE N N 15.919 -1.772 -0.451 1.00 . A A . 4 PHE N 1 1
1 59 1 1 4 PHE O O 12.924 -2.442 0.921 1.00 . A A . 4 PHE O 1 1
1 60 1 1 5 ARG C C 11.904 0.335 0.638 1.00 . A A . 5 ARG C 1 1
1 61 1 1 5 ARG CA C 12.720 0.057 1.897 1.00 . A A . 5 ARG CA 1 1
1 62 1 1 5 ARG CB C 13.021 1.373 2.619 1.00 . A A . 5 ARG CB 1 1
1 63 1 1 5 ARG CD C 14.336 2.479 4.366 1.00 . A A . 5 ARG CD 1 1
1 64 1 1 5 ARG CG C 14.099 1.155 3.668 1.00 . A A . 5 ARG CG 1 1
1 65 1 1 5 ARG CZ C 15.901 3.343 6.005 1.00 . A A . 5 ARG CZ 1 1
1 66 1 1 5 ARG H H 14.849 -0.153 1.639 1.00 . A A . 5 ARG H 1 1
1 67 1 1 5 ARG HA H 12.156 -0.587 2.542 1.00 . A A . 5 ARG HA 1 1
1 68 1 1 5 ARG HB2 H 13.365 2.109 1.911 1.00 . A A . 5 ARG HB2 1 1
1 69 1 1 5 ARG HB3 H 12.129 1.736 3.104 1.00 . A A . 5 ARG HB3 1 1
1 70 1 1 5 ARG HD2 H 14.711 3.190 3.647 1.00 . A A . 5 ARG HD2 1 1
1 71 1 1 5 ARG HD3 H 13.399 2.833 4.768 1.00 . A A . 5 ARG HD3 1 1
1 72 1 1 5 ARG HE H 15.543 1.402 5.788 1.00 . A A . 5 ARG HE 1 1
1 73 1 1 5 ARG HG2 H 13.770 0.417 4.383 1.00 . A A . 5 ARG HG2 1 1
1 74 1 1 5 ARG HG3 H 15.012 0.831 3.196 1.00 . A A . 5 ARG HG3 1 1
1 75 1 1 5 ARG HH11 H 14.952 4.672 4.844 1.00 . A A . 5 ARG HH11 1 1
1 76 1 1 5 ARG HH12 H 16.058 5.339 5.997 1.00 . A A . 5 ARG HH12 1 1
1 77 1 1 5 ARG HH21 H 16.987 2.263 7.294 1.00 . A A . 5 ARG HH21 1 1
1 78 1 1 5 ARG HH22 H 17.209 3.978 7.382 1.00 . A A . 5 ARG HH22 1 1
1 79 1 1 5 ARG N N 13.995 -0.621 1.531 1.00 . A A . 5 ARG N 1 1
1 80 1 1 5 ARG NE N 15.325 2.302 5.467 1.00 . A A . 5 ARG NE 1 1
1 81 1 1 5 ARG NH1 N 15.614 4.545 5.582 1.00 . A A . 5 ARG NH1 1 1
1 82 1 1 5 ARG NH2 N 16.766 3.182 6.969 1.00 . A A . 5 ARG NH2 1 1
1 83 1 1 5 ARG O O 10.762 0.746 0.700 1.00 . A A . 5 ARG O 1 1
1 84 1 1 6 HIS C C 10.750 -0.805 -1.984 1.00 . A A . 6 HIS C 1 1
1 85 1 1 6 HIS CA C 11.741 0.337 -1.773 1.00 . A A . 6 HIS CA 1 1
1 86 1 1 6 HIS CB C 12.726 0.381 -2.943 1.00 . A A . 6 HIS CB 1 1
1 87 1 1 6 HIS CD2 C 10.959 0.666 -4.871 1.00 . A A . 6 HIS CD2 1 1
1 88 1 1 6 HIS CE1 C 11.736 2.493 -5.739 1.00 . A A . 6 HIS CE1 1 1
1 89 1 1 6 HIS CG C 12.063 1.019 -4.133 1.00 . A A . 6 HIS CG 1 1
1 90 1 1 6 HIS H H 13.392 -0.240 -0.520 1.00 . A A . 6 HIS H 1 1
1 91 1 1 6 HIS HA H 11.206 1.274 -1.713 1.00 . A A . 6 HIS HA 1 1
1 92 1 1 6 HIS HB2 H 13.594 0.958 -2.660 1.00 . A A . 6 HIS HB2 1 1
1 93 1 1 6 HIS HB3 H 13.029 -0.624 -3.196 1.00 . A A . 6 HIS HB3 1 1
1 94 1 1 6 HIS HD1 H 13.325 2.699 -4.411 1.00 . A A . 6 HIS HD1 1 1
1 95 1 1 6 HIS HD2 H 10.342 -0.203 -4.693 1.00 . A A . 6 HIS HD2 1 1
1 96 1 1 6 HIS HE1 H 11.867 3.357 -6.374 1.00 . A A . 6 HIS HE1 1 1
1 97 1 1 6 HIS N N 12.479 0.101 -0.502 1.00 . A A . 6 HIS N 1 1
1 98 1 1 6 HIS ND1 N 12.542 2.188 -4.705 1.00 . A A . 6 HIS ND1 1 1
1 99 1 1 6 HIS NE2 N 10.755 1.598 -5.884 1.00 . A A . 6 HIS NE2 1 1
1 100 1 1 6 HIS O O 9.554 -0.628 -1.876 1.00 . A A . 6 HIS O 1 1
1 101 1 1 7 ASP C C 9.437 -3.299 -1.248 1.00 . A A . 7 ASP C 1 1
1 102 1 1 7 ASP CA C 10.326 -3.136 -2.481 1.00 . A A . 7 ASP CA 1 1
1 103 1 1 7 ASP CB C 11.150 -4.408 -2.689 1.00 . A A . 7 ASP CB 1 1
1 104 1 1 7 ASP CG C 12.361 -4.095 -3.570 1.00 . A A . 7 ASP CG 1 1
1 105 1 1 7 ASP H H 12.210 -2.101 -2.348 1.00 . A A . 7 ASP H 1 1
1 106 1 1 7 ASP HA H 9.710 -2.958 -3.350 1.00 . A A . 7 ASP HA 1 1
1 107 1 1 7 ASP HB2 H 11.487 -4.780 -1.732 1.00 . A A . 7 ASP HB2 1 1
1 108 1 1 7 ASP HB3 H 10.541 -5.157 -3.172 1.00 . A A . 7 ASP HB3 1 1
1 109 1 1 7 ASP N N 11.240 -1.979 -2.274 1.00 . A A . 7 ASP N 1 1
1 110 1 1 7 ASP O O 8.255 -3.559 -1.354 1.00 . A A . 7 ASP O 1 1
1 111 1 1 7 ASP OD1 O 12.171 -3.483 -4.608 1.00 . A A . 7 ASP OD1 1 1
1 112 1 1 7 ASP OD2 O 13.458 -4.472 -3.192 1.00 . A A . 7 ASP OD2 1 1
1 113 1 1 8 SER C C 7.972 -2.343 1.073 1.00 . A A . 8 SER C 1 1
1 114 1 1 8 SER CA C 9.175 -3.284 1.159 1.00 . A A . 8 SER CA 1 1
1 115 1 1 8 SER CB C 10.022 -2.920 2.378 1.00 . A A . 8 SER CB 1 1
1 116 1 1 8 SER H H 10.950 -2.929 -0.011 1.00 . A A . 8 SER H 1 1
1 117 1 1 8 SER HA H 8.830 -4.303 1.249 1.00 . A A . 8 SER HA 1 1
1 118 1 1 8 SER HB2 H 11.005 -3.349 2.278 1.00 . A A . 8 SER HB2 1 1
1 119 1 1 8 SER HB3 H 10.107 -1.843 2.448 1.00 . A A . 8 SER HB3 1 1
1 120 1 1 8 SER HG H 10.029 -4.024 3.981 1.00 . A A . 8 SER HG 1 1
1 121 1 1 8 SER N N 9.994 -3.143 -0.077 1.00 . A A . 8 SER N 1 1
1 122 1 1 8 SER O O 6.834 -2.772 1.051 1.00 . A A . 8 SER O 1 1
1 123 1 1 8 SER OG O 9.404 -3.436 3.550 1.00 . A A . 8 SER OG 1 1
1 124 1 1 9 GLY C C 6.416 -0.223 -0.446 1.00 . A A . 9 GLY C 1 1
1 125 1 1 9 GLY CA C 7.085 -0.094 0.924 1.00 . A A . 9 GLY CA 1 1
1 126 1 1 9 GLY H H 9.139 -0.735 1.029 1.00 . A A . 9 GLY H 1 1
1 127 1 1 9 GLY HA2 H 6.364 -0.308 1.700 1.00 . A A . 9 GLY HA2 1 1
1 128 1 1 9 GLY HA3 H 7.459 0.911 1.045 1.00 . A A . 9 GLY HA3 1 1
1 129 1 1 9 GLY N N 8.214 -1.061 1.016 1.00 . A A . 9 GLY N 1 1
1 130 1 1 9 GLY O O 5.398 0.384 -0.710 1.00 . A A . 9 GLY O 1 1
1 131 1 1 10 TYR C C 5.119 -2.015 -2.578 1.00 . A A . 10 TYR C 1 1
1 132 1 1 10 TYR CA C 6.392 -1.176 -2.672 1.00 . A A . 10 TYR CA 1 1
1 133 1 1 10 TYR CB C 7.398 -1.900 -3.559 1.00 . A A . 10 TYR CB 1 1
1 134 1 1 10 TYR CD1 C 7.347 -0.383 -5.550 1.00 . A A . 10 TYR CD1 1 1
1 135 1 1 10 TYR CD2 C 6.476 -2.633 -5.772 1.00 . A A . 10 TYR CD2 1 1
1 136 1 1 10 TYR CE1 C 7.039 -0.128 -6.890 1.00 . A A . 10 TYR CE1 1 1
1 137 1 1 10 TYR CE2 C 6.168 -2.383 -7.114 1.00 . A A . 10 TYR CE2 1 1
1 138 1 1 10 TYR CG C 7.065 -1.633 -4.996 1.00 . A A . 10 TYR CG 1 1
1 139 1 1 10 TYR CZ C 6.449 -1.129 -7.674 1.00 . A A . 10 TYR CZ 1 1
1 140 1 1 10 TYR H H 7.804 -1.483 -1.097 1.00 . A A . 10 TYR H 1 1
1 141 1 1 10 TYR HA H 6.165 -0.211 -3.096 1.00 . A A . 10 TYR HA 1 1
1 142 1 1 10 TYR HB2 H 8.393 -1.541 -3.347 1.00 . A A . 10 TYR HB2 1 1
1 143 1 1 10 TYR HB3 H 7.349 -2.962 -3.370 1.00 . A A . 10 TYR HB3 1 1
1 144 1 1 10 TYR HD1 H 7.799 0.386 -4.938 1.00 . A A . 10 TYR HD1 1 1
1 145 1 1 10 TYR HD2 H 6.259 -3.599 -5.333 1.00 . A A . 10 TYR HD2 1 1
1 146 1 1 10 TYR HE1 H 7.257 0.839 -7.320 1.00 . A A . 10 TYR HE1 1 1
1 147 1 1 10 TYR HE2 H 5.713 -3.154 -7.717 1.00 . A A . 10 TYR HE2 1 1
1 148 1 1 10 TYR HH H 5.780 -1.684 -9.374 1.00 . A A . 10 TYR HH 1 1
1 149 1 1 10 TYR N N 6.984 -1.006 -1.323 1.00 . A A . 10 TYR N 1 1
1 150 1 1 10 TYR O O 4.038 -1.574 -2.930 1.00 . A A . 10 TYR O 1 1
1 151 1 1 10 TYR OH O 6.146 -0.880 -8.997 1.00 . A A . 10 TYR OH 1 1
1 152 1 1 11 GLU C C 3.185 -3.538 -0.846 1.00 . A A . 11 GLU C 1 1
1 153 1 1 11 GLU CA C 4.033 -4.077 -1.985 1.00 . A A . 11 GLU CA 1 1
1 154 1 1 11 GLU CB C 4.449 -5.519 -1.686 1.00 . A A . 11 GLU CB 1 1
1 155 1 1 11 GLU CD C 4.775 -7.794 -2.668 1.00 . A A . 11 GLU CD 1 1
1 156 1 1 11 GLU CG C 4.374 -6.348 -2.970 1.00 . A A . 11 GLU CG 1 1
1 157 1 1 11 GLU H H 6.105 -3.556 -1.807 1.00 . A A . 11 GLU H 1 1
1 158 1 1 11 GLU HA H 3.477 -4.038 -2.910 1.00 . A A . 11 GLU HA 1 1
1 159 1 1 11 GLU HB2 H 5.460 -5.531 -1.307 1.00 . A A . 11 GLU HB2 1 1
1 160 1 1 11 GLU HB3 H 3.782 -5.941 -0.949 1.00 . A A . 11 GLU HB3 1 1
1 161 1 1 11 GLU HG2 H 3.365 -6.326 -3.355 1.00 . A A . 11 GLU HG2 1 1
1 162 1 1 11 GLU HG3 H 5.049 -5.936 -3.705 1.00 . A A . 11 GLU HG3 1 1
1 163 1 1 11 GLU N N 5.234 -3.221 -2.100 1.00 . A A . 11 GLU N 1 1
1 164 1 1 11 GLU O O 1.978 -3.467 -0.924 1.00 . A A . 11 GLU O 1 1
1 165 1 1 11 GLU OE1 O 5.963 -8.069 -2.658 1.00 . A A . 11 GLU OE1 1 1
1 166 1 1 11 GLU OE2 O 3.886 -8.601 -2.452 1.00 . A A . 11 GLU OE2 1 1
1 167 1 1 12 VAL C C 2.280 -1.364 0.840 1.00 . A A . 12 VAL C 1 1
1 168 1 1 12 VAL CA C 3.045 -2.566 1.344 1.00 . A A . 12 VAL CA 1 1
1 169 1 1 12 VAL CB C 4.002 -2.189 2.446 1.00 . A A . 12 VAL CB 1 1
1 170 1 1 12 VAL CG1 C 3.355 -1.179 3.401 1.00 . A A . 12 VAL CG1 1 1
1 171 1 1 12 VAL CG2 C 4.310 -3.472 3.177 1.00 . A A . 12 VAL CG2 1 1
1 172 1 1 12 VAL H H 4.800 -3.170 0.245 1.00 . A A . 12 VAL H 1 1
1 173 1 1 12 VAL HA H 2.355 -3.310 1.715 1.00 . A A . 12 VAL HA 1 1
1 174 1 1 12 VAL HB H 4.908 -1.780 2.025 1.00 . A A . 12 VAL HB 1 1
1 175 1 1 12 VAL HG11 H 2.288 -1.161 3.236 1.00 . A A . 12 VAL HG11 1 1
1 176 1 1 12 VAL HG12 H 3.557 -1.469 4.421 1.00 . A A . 12 VAL HG12 1 1
1 177 1 1 12 VAL HG13 H 3.765 -0.197 3.217 1.00 . A A . 12 VAL HG13 1 1
1 178 1 1 12 VAL HG21 H 4.741 -4.176 2.478 1.00 . A A . 12 VAL HG21 1 1
1 179 1 1 12 VAL HG22 H 4.997 -3.277 3.975 1.00 . A A . 12 VAL HG22 1 1
1 180 1 1 12 VAL HG23 H 3.389 -3.879 3.571 1.00 . A A . 12 VAL HG23 1 1
1 181 1 1 12 VAL N N 3.816 -3.127 0.210 1.00 . A A . 12 VAL N 1 1
1 182 1 1 12 VAL O O 1.152 -1.120 1.217 1.00 . A A . 12 VAL O 1 1
1 183 1 1 13 HIS C C 0.852 -0.040 -1.191 1.00 . A A . 13 HIS C 1 1
1 184 1 1 13 HIS CA C 2.153 0.516 -0.641 1.00 . A A . 13 HIS CA 1 1
1 185 1 1 13 HIS CB C 2.960 1.108 -1.792 1.00 . A A . 13 HIS CB 1 1
1 186 1 1 13 HIS CD2 C 0.946 1.966 -3.242 1.00 . A A . 13 HIS CD2 1 1
1 187 1 1 13 HIS CE1 C 1.467 4.067 -3.301 1.00 . A A . 13 HIS CE1 1 1
1 188 1 1 13 HIS CG C 2.110 2.106 -2.528 1.00 . A A . 13 HIS CG 1 1
1 189 1 1 13 HIS H H 3.769 -0.883 -0.362 1.00 . A A . 13 HIS H 1 1
1 190 1 1 13 HIS HA H 1.957 1.264 0.113 1.00 . A A . 13 HIS HA 1 1
1 191 1 1 13 HIS HB2 H 3.839 1.593 -1.405 1.00 . A A . 13 HIS HB2 1 1
1 192 1 1 13 HIS HB3 H 3.249 0.316 -2.469 1.00 . A A . 13 HIS HB3 1 1
1 193 1 1 13 HIS HD1 H 3.202 3.885 -2.165 1.00 . A A . 13 HIS HD1 1 1
1 194 1 1 13 HIS HD2 H 0.421 1.034 -3.399 1.00 . A A . 13 HIS HD2 1 1
1 195 1 1 13 HIS HE1 H 1.448 5.127 -3.508 1.00 . A A . 13 HIS HE1 1 1
1 196 1 1 13 HIS N N 2.872 -0.639 -0.054 1.00 . A A . 13 HIS N 1 1
1 197 1 1 13 HIS ND1 N 2.425 3.455 -2.579 1.00 . A A . 13 HIS ND1 1 1
1 198 1 1 13 HIS NE2 N 0.542 3.205 -3.729 1.00 . A A . 13 HIS NE2 1 1
1 199 1 1 13 HIS O O -0.230 0.364 -0.817 1.00 . A A . 13 HIS O 1 1
1 200 1 1 14 HIS C C -1.175 -2.036 -1.489 1.00 . A A . 14 HIS C 1 1
1 201 1 1 14 HIS CA C -0.247 -1.638 -2.641 1.00 . A A . 14 HIS CA 1 1
1 202 1 1 14 HIS CB C 0.165 -2.875 -3.473 1.00 . A A . 14 HIS CB 1 1
1 203 1 1 14 HIS CD2 C -1.253 -4.731 -2.246 1.00 . A A . 14 HIS CD2 1 1
1 204 1 1 14 HIS CE1 C 0.377 -6.047 -1.690 1.00 . A A . 14 HIS CE1 1 1
1 205 1 1 14 HIS CG C -0.098 -4.162 -2.725 1.00 . A A . 14 HIS CG 1 1
1 206 1 1 14 HIS H H 1.865 -1.312 -2.329 1.00 . A A . 14 HIS H 1 1
1 207 1 1 14 HIS HA H -0.756 -0.927 -3.276 1.00 . A A . 14 HIS HA 1 1
1 208 1 1 14 HIS HB2 H -0.389 -2.884 -4.399 1.00 . A A . 14 HIS HB2 1 1
1 209 1 1 14 HIS HB3 H 1.220 -2.810 -3.692 1.00 . A A . 14 HIS HB3 1 1
1 210 1 1 14 HIS HD1 H 1.876 -4.906 -2.562 1.00 . A A . 14 HIS HD1 1 1
1 211 1 1 14 HIS HD2 H -2.245 -4.318 -2.359 1.00 . A A . 14 HIS HD2 1 1
1 212 1 1 14 HIS HE1 H 0.947 -6.853 -1.248 1.00 . A A . 14 HIS HE1 1 1
1 213 1 1 14 HIS N N 0.969 -1.001 -2.065 1.00 . A A . 14 HIS N 1 1
1 214 1 1 14 HIS ND1 N 0.925 -5.023 -2.362 1.00 . A A . 14 HIS ND1 1 1
1 215 1 1 14 HIS NE2 N -0.950 -5.923 -1.592 1.00 . A A . 14 HIS NE2 1 1
1 216 1 1 14 HIS O O -2.378 -2.069 -1.632 1.00 . A A . 14 HIS O 1 1
1 217 1 1 15 GLN C C -2.331 -1.569 1.238 1.00 . A A . 15 GLN C 1 1
1 218 1 1 15 GLN CA C -1.456 -2.743 0.810 1.00 . A A . 15 GLN CA 1 1
1 219 1 1 15 GLN CB C -0.551 -3.140 1.974 1.00 . A A . 15 GLN CB 1 1
1 220 1 1 15 GLN CD C -0.216 -5.603 2.062 1.00 . A A . 15 GLN CD 1 1
1 221 1 1 15 GLN CG C -1.057 -4.441 2.584 1.00 . A A . 15 GLN CG 1 1
1 222 1 1 15 GLN H H 0.363 -2.321 -0.258 1.00 . A A . 15 GLN H 1 1
1 223 1 1 15 GLN HA H -2.081 -3.578 0.536 1.00 . A A . 15 GLN HA 1 1
1 224 1 1 15 GLN HB2 H 0.459 -3.276 1.615 1.00 . A A . 15 GLN HB2 1 1
1 225 1 1 15 GLN HB3 H -0.566 -2.363 2.724 1.00 . A A . 15 GLN HB3 1 1
1 226 1 1 15 GLN HE21 H 0.276 -4.665 0.382 1.00 . A A . 15 GLN HE21 1 1
1 227 1 1 15 GLN HE22 H 0.925 -6.226 0.564 1.00 . A A . 15 GLN HE22 1 1
1 228 1 1 15 GLN HG2 H -0.976 -4.390 3.658 1.00 . A A . 15 GLN HG2 1 1
1 229 1 1 15 GLN HG3 H -2.089 -4.588 2.303 1.00 . A A . 15 GLN HG3 1 1
1 230 1 1 15 GLN N N -0.615 -2.345 -0.350 1.00 . A A . 15 GLN N 1 1
1 231 1 1 15 GLN NE2 N 0.376 -5.490 0.907 1.00 . A A . 15 GLN NE2 1 1
1 232 1 1 15 GLN O O -3.518 -1.708 1.441 1.00 . A A . 15 GLN O 1 1
1 233 1 1 15 GLN OE1 O -0.096 -6.624 2.711 1.00 . A A . 15 GLN OE1 1 1
1 234 1 1 16 LYS C C -3.563 1.133 0.743 1.00 . A A . 16 LYS C 1 1
1 235 1 1 16 LYS CA C -2.530 0.774 1.814 1.00 . A A . 16 LYS CA 1 1
1 236 1 1 16 LYS CB C -1.583 1.957 2.018 1.00 . A A . 16 LYS CB 1 1
1 237 1 1 16 LYS CD C -2.821 4.027 1.375 1.00 . A A . 16 LYS CD 1 1
1 238 1 1 16 LYS CE C -1.611 4.422 0.527 1.00 . A A . 16 LYS CE 1 1
1 239 1 1 16 LYS CG C -2.374 3.160 2.539 1.00 . A A . 16 LYS CG 1 1
1 240 1 1 16 LYS H H -0.782 -0.342 1.228 1.00 . A A . 16 LYS H 1 1
1 241 1 1 16 LYS HA H -3.038 0.556 2.743 1.00 . A A . 16 LYS HA 1 1
1 242 1 1 16 LYS HB2 H -0.821 1.687 2.734 1.00 . A A . 16 LYS HB2 1 1
1 243 1 1 16 LYS HB3 H -1.120 2.212 1.078 1.00 . A A . 16 LYS HB3 1 1
1 244 1 1 16 LYS HD2 H -3.523 3.474 0.774 1.00 . A A . 16 LYS HD2 1 1
1 245 1 1 16 LYS HD3 H -3.294 4.915 1.762 1.00 . A A . 16 LYS HD3 1 1
1 246 1 1 16 LYS HE2 H -0.709 4.308 1.110 1.00 . A A . 16 LYS HE2 1 1
1 247 1 1 16 LYS HE3 H -1.559 3.786 -0.345 1.00 . A A . 16 LYS HE3 1 1
1 248 1 1 16 LYS HG2 H -3.245 2.815 3.073 1.00 . A A . 16 LYS HG2 1 1
1 249 1 1 16 LYS HG3 H -1.753 3.745 3.196 1.00 . A A . 16 LYS HG3 1 1
1 250 1 1 16 LYS HZ1 H -2.376 6.345 0.758 1.00 . A A . 16 LYS HZ1 1 1
1 251 1 1 16 LYS HZ2 H -0.812 6.296 0.095 1.00 . A A . 16 LYS HZ2 1 1
1 252 1 1 16 LYS HZ3 H -2.150 5.879 -0.860 1.00 . A A . 16 LYS HZ3 1 1
1 253 1 1 16 LYS N N -1.745 -0.419 1.388 1.00 . A A . 16 LYS N 1 1
1 254 1 1 16 LYS NZ N -1.747 5.843 0.098 1.00 . A A . 16 LYS NZ 1 1
1 255 1 1 16 LYS O O -4.710 1.396 1.041 1.00 . A A . 16 LYS O 1 1
1 256 1 1 17 LEU C C -5.226 0.454 -1.661 1.00 . A A . 17 LEU C 1 1
1 257 1 1 17 LEU CA C -4.120 1.509 -1.579 1.00 . A A . 17 LEU CA 1 1
1 258 1 1 17 LEU CB C -3.354 1.558 -2.896 1.00 . A A . 17 LEU CB 1 1
1 259 1 1 17 LEU CD1 C -5.181 3.097 -3.629 1.00 . A A . 17 LEU CD1 1 1
1 260 1 1 17 LEU CD2 C -2.979 4.024 -2.900 1.00 . A A . 17 LEU CD2 1 1
1 261 1 1 17 LEU CG C -3.669 2.866 -3.623 1.00 . A A . 17 LEU CG 1 1
1 262 1 1 17 LEU H H -2.237 0.949 -0.729 1.00 . A A . 17 LEU H 1 1
1 263 1 1 17 LEU HA H -4.555 2.476 -1.378 1.00 . A A . 17 LEU HA 1 1
1 264 1 1 17 LEU HB2 H -2.292 1.506 -2.689 1.00 . A A . 17 LEU HB2 1 1
1 265 1 1 17 LEU HB3 H -3.642 0.722 -3.511 1.00 . A A . 17 LEU HB3 1 1
1 266 1 1 17 LEU HD11 H -5.690 2.145 -3.655 1.00 . A A . 17 LEU HD11 1 1
1 267 1 1 17 LEU HD12 H -5.466 3.633 -2.736 1.00 . A A . 17 LEU HD12 1 1
1 268 1 1 17 LEU HD13 H -5.454 3.675 -4.499 1.00 . A A . 17 LEU HD13 1 1
1 269 1 1 17 LEU HD21 H -2.000 3.710 -2.569 1.00 . A A . 17 LEU HD21 1 1
1 270 1 1 17 LEU HD22 H -2.879 4.862 -3.573 1.00 . A A . 17 LEU HD22 1 1
1 271 1 1 17 LEU HD23 H -3.570 4.318 -2.045 1.00 . A A . 17 LEU HD23 1 1
1 272 1 1 17 LEU HG H -3.309 2.808 -4.641 1.00 . A A . 17 LEU HG 1 1
1 273 1 1 17 LEU N N -3.166 1.157 -0.500 1.00 . A A . 17 LEU N 1 1
1 274 1 1 17 LEU O O -6.351 0.745 -2.021 1.00 . A A . 17 LEU O 1 1
1 275 1 1 18 VAL C C -6.847 -1.712 -0.143 1.00 . A A . 18 VAL C 1 1
1 276 1 1 18 VAL CA C -5.952 -1.836 -1.376 1.00 . A A . 18 VAL CA 1 1
1 277 1 1 18 VAL CB C -5.254 -3.198 -1.383 1.00 . A A . 18 VAL CB 1 1
1 278 1 1 18 VAL CG1 C -6.247 -4.298 -1.000 1.00 . A A . 18 VAL CG1 1 1
1 279 1 1 18 VAL CG2 C -4.702 -3.477 -2.783 1.00 . A A . 18 VAL CG2 1 1
1 280 1 1 18 VAL H H -4.012 -0.984 -1.028 1.00 . A A . 18 VAL H 1 1
1 281 1 1 18 VAL HA H -6.546 -1.726 -2.271 1.00 . A A . 18 VAL HA 1 1
1 282 1 1 18 VAL HB H -4.439 -3.181 -0.673 1.00 . A A . 18 VAL HB 1 1
1 283 1 1 18 VAL HG11 H -7.091 -4.271 -1.673 1.00 . A A . 18 VAL HG11 1 1
1 284 1 1 18 VAL HG12 H -5.762 -5.260 -1.068 1.00 . A A . 18 VAL HG12 1 1
1 285 1 1 18 VAL HG13 H -6.588 -4.138 0.012 1.00 . A A . 18 VAL HG13 1 1
1 286 1 1 18 VAL HG21 H -4.017 -2.691 -3.064 1.00 . A A . 18 VAL HG21 1 1
1 287 1 1 18 VAL HG22 H -4.183 -4.424 -2.783 1.00 . A A . 18 VAL HG22 1 1
1 288 1 1 18 VAL HG23 H -5.518 -3.514 -3.490 1.00 . A A . 18 VAL HG23 1 1
1 289 1 1 18 VAL N N -4.920 -0.768 -1.324 1.00 . A A . 18 VAL N 1 1
1 290 1 1 18 VAL O O -8.014 -2.045 -0.170 1.00 . A A . 18 VAL O 1 1
1 291 1 1 19 PHE C C -8.073 0.104 1.985 1.00 . A A . 19 PHE C 1 1
1 292 1 1 19 PHE CA C -7.106 -1.060 2.173 1.00 . A A . 19 PHE CA 1 1
1 293 1 1 19 PHE CB C -6.171 -0.756 3.343 1.00 . A A . 19 PHE CB 1 1
1 294 1 1 19 PHE CD1 C -7.504 -1.344 5.393 1.00 . A A . 19 PHE CD1 1 1
1 295 1 1 19 PHE CD2 C -5.765 -2.863 4.654 1.00 . A A . 19 PHE CD2 1 1
1 296 1 1 19 PHE CE1 C -7.799 -2.200 6.461 1.00 . A A . 19 PHE CE1 1 1
1 297 1 1 19 PHE CE2 C -6.059 -3.721 5.721 1.00 . A A . 19 PHE CE2 1 1
1 298 1 1 19 PHE CG C -6.488 -1.677 4.492 1.00 . A A . 19 PHE CG 1 1
1 299 1 1 19 PHE CZ C -7.077 -3.389 6.625 1.00 . A A . 19 PHE CZ 1 1
1 300 1 1 19 PHE H H -5.363 -0.952 0.925 1.00 . A A . 19 PHE H 1 1
1 301 1 1 19 PHE HA H -7.659 -1.966 2.373 1.00 . A A . 19 PHE HA 1 1
1 302 1 1 19 PHE HB2 H -5.147 -0.905 3.033 1.00 . A A . 19 PHE HB2 1 1
1 303 1 1 19 PHE HB3 H -6.307 0.269 3.656 1.00 . A A . 19 PHE HB3 1 1
1 304 1 1 19 PHE HD1 H -8.060 -0.426 5.264 1.00 . A A . 19 PHE HD1 1 1
1 305 1 1 19 PHE HD2 H -4.981 -3.117 3.954 1.00 . A A . 19 PHE HD2 1 1
1 306 1 1 19 PHE HE1 H -8.584 -1.944 7.157 1.00 . A A . 19 PHE HE1 1 1
1 307 1 1 19 PHE HE2 H -5.502 -4.637 5.847 1.00 . A A . 19 PHE HE2 1 1
1 308 1 1 19 PHE HZ H -7.304 -4.050 7.448 1.00 . A A . 19 PHE HZ 1 1
1 309 1 1 19 PHE N N -6.303 -1.222 0.934 1.00 . A A . 19 PHE N 1 1
1 310 1 1 19 PHE O O -9.173 0.107 2.501 1.00 . A A . 19 PHE O 1 1
1 311 1 1 20 PHE C C -9.646 1.878 0.024 1.00 . A A . 20 PHE C 1 1
1 312 1 1 20 PHE CA C -8.549 2.265 1.014 1.00 . A A . 20 PHE CA 1 1
1 313 1 1 20 PHE CB C -7.715 3.421 0.447 1.00 . A A . 20 PHE CB 1 1
1 314 1 1 20 PHE CD1 C -9.250 4.273 -1.368 1.00 . A A . 20 PHE CD1 1 1
1 315 1 1 20 PHE CD2 C -8.825 5.684 0.558 1.00 . A A . 20 PHE CD2 1 1
1 316 1 1 20 PHE CE1 C -10.084 5.260 -1.907 1.00 . A A . 20 PHE CE1 1 1
1 317 1 1 20 PHE CE2 C -9.658 6.671 0.018 1.00 . A A . 20 PHE CE2 1 1
1 318 1 1 20 PHE CG C -8.621 4.484 -0.134 1.00 . A A . 20 PHE CG 1 1
1 319 1 1 20 PHE CZ C -10.288 6.459 -1.214 1.00 . A A . 20 PHE CZ 1 1
1 320 1 1 20 PHE H H -6.773 1.069 0.841 1.00 . A A . 20 PHE H 1 1
1 321 1 1 20 PHE HA H -8.998 2.565 1.952 1.00 . A A . 20 PHE HA 1 1
1 322 1 1 20 PHE HB2 H -7.119 3.854 1.238 1.00 . A A . 20 PHE HB2 1 1
1 323 1 1 20 PHE HB3 H -7.063 3.045 -0.327 1.00 . A A . 20 PHE HB3 1 1
1 324 1 1 20 PHE HD1 H -9.093 3.348 -1.904 1.00 . A A . 20 PHE HD1 1 1
1 325 1 1 20 PHE HD2 H -8.341 5.847 1.509 1.00 . A A . 20 PHE HD2 1 1
1 326 1 1 20 PHE HE1 H -10.569 5.097 -2.858 1.00 . A A . 20 PHE HE1 1 1
1 327 1 1 20 PHE HE2 H -9.815 7.596 0.553 1.00 . A A . 20 PHE HE2 1 1
1 328 1 1 20 PHE HZ H -10.930 7.221 -1.630 1.00 . A A . 20 PHE HZ 1 1
1 329 1 1 20 PHE N N -7.665 1.095 1.245 1.00 . A A . 20 PHE N 1 1
1 330 1 1 20 PHE O O -10.787 2.240 0.184 1.00 . A A . 20 PHE O 1 1
1 331 1 1 21 ALA C C -11.292 -0.288 -1.353 1.00 . A A . 21 ALA C 1 1
1 332 1 1 21 ALA CA C -10.361 0.753 -1.983 1.00 . A A . 21 ALA CA 1 1
1 333 1 1 21 ALA CB C -9.689 0.156 -3.218 1.00 . A A . 21 ALA CB 1 1
1 334 1 1 21 ALA H H -8.388 0.857 -1.127 1.00 . A A . 21 ALA H 1 1
1 335 1 1 21 ALA HA H -10.935 1.626 -2.267 1.00 . A A . 21 ALA HA 1 1
1 336 1 1 21 ALA HB1 H -8.622 0.319 -3.160 1.00 . A A . 21 ALA HB1 1 1
1 337 1 1 21 ALA HB2 H -9.889 -0.904 -3.259 1.00 . A A . 21 ALA HB2 1 1
1 338 1 1 21 ALA HB3 H -10.078 0.632 -4.105 1.00 . A A . 21 ALA HB3 1 1
1 339 1 1 21 ALA N N -9.317 1.146 -1.001 1.00 . A A . 21 ALA N 1 1
1 340 1 1 21 ALA O O -12.435 -0.421 -1.734 1.00 . A A . 21 ALA O 1 1
1 341 1 1 22 GLU C C -12.649 -1.339 1.200 1.00 . A A . 22 GLU C 1 1
1 342 1 1 22 GLU CA C -11.680 -2.046 0.262 1.00 . A A . 22 GLU CA 1 1
1 343 1 1 22 GLU CB C -10.816 -3.028 1.054 1.00 . A A . 22 GLU CB 1 1
1 344 1 1 22 GLU CD C -10.467 -5.411 0.409 1.00 . A A . 22 GLU CD 1 1
1 345 1 1 22 GLU CG C -10.098 -3.961 0.091 1.00 . A A . 22 GLU CG 1 1
1 346 1 1 22 GLU H H -9.900 -0.903 -0.087 1.00 . A A . 22 GLU H 1 1
1 347 1 1 22 GLU HA H -12.235 -2.576 -0.495 1.00 . A A . 22 GLU HA 1 1
1 348 1 1 22 GLU HB2 H -10.088 -2.483 1.631 1.00 . A A . 22 GLU HB2 1 1
1 349 1 1 22 GLU HB3 H -11.440 -3.608 1.710 1.00 . A A . 22 GLU HB3 1 1
1 350 1 1 22 GLU HG2 H -10.400 -3.723 -0.910 1.00 . A A . 22 GLU HG2 1 1
1 351 1 1 22 GLU HG3 H -9.032 -3.831 0.188 1.00 . A A . 22 GLU HG3 1 1
1 352 1 1 22 GLU N N -10.816 -1.025 -0.387 1.00 . A A . 22 GLU N 1 1
1 353 1 1 22 GLU O O -13.823 -1.635 1.229 1.00 . A A . 22 GLU O 1 1
1 354 1 1 22 GLU OE1 O -9.808 -5.998 1.252 1.00 . A A . 22 GLU OE1 1 1
1 355 1 1 22 GLU OE2 O -11.402 -5.911 -0.195 1.00 . A A . 22 GLU OE2 1 1
1 356 1 1 23 ASP C C -13.788 1.418 2.034 1.00 . A A . 23 ASP C 1 1
1 357 1 1 23 ASP CA C -13.075 0.359 2.862 1.00 . A A . 23 ASP CA 1 1
1 358 1 1 23 ASP CB C -12.254 1.042 3.950 1.00 . A A . 23 ASP CB 1 1
1 359 1 1 23 ASP CG C -12.579 0.420 5.309 1.00 . A A . 23 ASP CG 1 1
1 360 1 1 23 ASP H H -11.221 -0.153 1.899 1.00 . A A . 23 ASP H 1 1
1 361 1 1 23 ASP HA H -13.789 -0.311 3.307 1.00 . A A . 23 ASP HA 1 1
1 362 1 1 23 ASP HB2 H -11.211 0.912 3.732 1.00 . A A . 23 ASP HB2 1 1
1 363 1 1 23 ASP HB3 H -12.486 2.096 3.971 1.00 . A A . 23 ASP HB3 1 1
1 364 1 1 23 ASP N N -12.171 -0.389 1.951 1.00 . A A . 23 ASP N 1 1
1 365 1 1 23 ASP O O -14.985 1.376 1.831 1.00 . A A . 23 ASP O 1 1
1 366 1 1 23 ASP OD1 O -13.674 -0.098 5.454 1.00 . A A . 23 ASP OD1 1 1
1 367 1 1 23 ASP OD2 O -11.728 0.473 6.181 1.00 . A A . 23 ASP OD2 1 1
1 368 1 1 24 VAL C C -14.442 2.822 -0.426 1.00 . A A . 24 VAL C 1 1
1 369 1 1 24 VAL CA C -13.632 3.437 0.708 1.00 . A A . 24 VAL CA 1 1
1 370 1 1 24 VAL CB C -12.510 4.290 0.118 1.00 . A A . 24 VAL CB 1 1
1 371 1 1 24 VAL CG1 C -13.099 5.520 -0.564 1.00 . A A . 24 VAL CG1 1 1
1 372 1 1 24 VAL CG2 C -11.566 4.724 1.239 1.00 . A A . 24 VAL CG2 1 1
1 373 1 1 24 VAL H H -12.078 2.361 1.726 1.00 . A A . 24 VAL H 1 1
1 374 1 1 24 VAL HA H -14.266 4.045 1.313 1.00 . A A . 24 VAL HA 1 1
1 375 1 1 24 VAL HB H -11.966 3.711 -0.611 1.00 . A A . 24 VAL HB 1 1
1 376 1 1 24 VAL HG11 H -14.157 5.372 -0.721 1.00 . A A . 24 VAL HG11 1 1
1 377 1 1 24 VAL HG12 H -12.944 6.386 0.060 1.00 . A A . 24 VAL HG12 1 1
1 378 1 1 24 VAL HG13 H -12.611 5.669 -1.516 1.00 . A A . 24 VAL HG13 1 1
1 379 1 1 24 VAL HG21 H -11.974 4.417 2.191 1.00 . A A . 24 VAL HG21 1 1
1 380 1 1 24 VAL HG22 H -10.601 4.262 1.096 1.00 . A A . 24 VAL HG22 1 1
1 381 1 1 24 VAL HG23 H -11.459 5.798 1.224 1.00 . A A . 24 VAL HG23 1 1
1 382 1 1 24 VAL N N -13.040 2.363 1.544 1.00 . A A . 24 VAL N 1 1
1 383 1 1 24 VAL O O -15.552 3.230 -0.707 1.00 . A A . 24 VAL O 1 1
1 384 1 1 25 GLY C C -15.805 0.414 -1.633 1.00 . A A . 25 GLY C 1 1
1 385 1 1 25 GLY CA C -14.625 1.194 -2.199 1.00 . A A . 25 GLY CA 1 1
1 386 1 1 25 GLY H H -13.003 1.531 -0.830 1.00 . A A . 25 GLY H 1 1
1 387 1 1 25 GLY HA2 H -14.983 1.952 -2.882 1.00 . A A . 25 GLY HA2 1 1
1 388 1 1 25 GLY HA3 H -13.966 0.521 -2.719 1.00 . A A . 25 GLY HA3 1 1
1 389 1 1 25 GLY N N -13.894 1.842 -1.079 1.00 . A A . 25 GLY N 1 1
1 390 1 1 25 GLY O O -16.905 0.478 -2.144 1.00 . A A . 25 GLY O 1 1
1 391 1 1 26 SER C C -17.957 -0.200 0.093 1.00 . A A . 26 SER C 1 1
1 392 1 1 26 SER CA C -16.718 -1.095 0.020 1.00 . A A . 26 SER CA 1 1
1 393 1 1 26 SER CB C -16.348 -1.555 1.430 1.00 . A A . 26 SER CB 1 1
1 394 1 1 26 SER H H -14.689 -0.359 -0.174 1.00 . A A . 26 SER H 1 1
1 395 1 1 26 SER HA H -16.929 -1.954 -0.597 1.00 . A A . 26 SER HA 1 1
1 396 1 1 26 SER HB2 H -15.781 -2.470 1.376 1.00 . A A . 26 SER HB2 1 1
1 397 1 1 26 SER HB3 H -15.750 -0.792 1.911 1.00 . A A . 26 SER HB3 1 1
1 398 1 1 26 SER HG H -18.040 -2.468 1.729 1.00 . A A . 26 SER HG 1 1
1 399 1 1 26 SER N N -15.590 -0.320 -0.575 1.00 . A A . 26 SER N 1 1
1 400 1 1 26 SER O O -19.029 -0.568 -0.345 1.00 . A A . 26 SER O 1 1
1 401 1 1 26 SER OG O -17.536 -1.784 2.176 1.00 . A A . 26 SER OG 1 1
1 402 1 1 27 ASN C C -18.800 3.059 -0.230 1.00 . A A . 27 ASN C 1 1
1 403 1 1 27 ASN CA C -18.981 1.898 0.751 1.00 . A A . 27 ASN CA 1 1
1 404 1 1 27 ASN CB C -19.064 2.449 2.176 1.00 . A A . 27 ASN CB 1 1
1 405 1 1 27 ASN CG C -17.895 3.384 2.431 1.00 . A A . 27 ASN CG 1 1
1 406 1 1 27 ASN H H -16.942 1.249 0.994 1.00 . A A . 27 ASN H 1 1
1 407 1 1 27 ASN HA H -19.889 1.364 0.517 1.00 . A A . 27 ASN HA 1 1
1 408 1 1 27 ASN HB2 H -19.986 2.995 2.302 1.00 . A A . 27 ASN HB2 1 1
1 409 1 1 27 ASN HB3 H -19.025 1.636 2.884 1.00 . A A . 27 ASN HB3 1 1
1 410 1 1 27 ASN HD21 H -18.504 3.836 4.260 1.00 . A A . 27 ASN HD21 1 1
1 411 1 1 27 ASN HD22 H -17.077 4.587 3.758 1.00 . A A . 27 ASN HD22 1 1
1 412 1 1 27 ASN N N -17.816 0.974 0.646 1.00 . A A . 27 ASN N 1 1
1 413 1 1 27 ASN ND2 N -17.817 3.987 3.578 1.00 . A A . 27 ASN ND2 1 1
1 414 1 1 27 ASN O O -18.899 4.214 0.136 1.00 . A A . 27 ASN O 1 1
1 415 1 1 27 ASN OD1 O -17.045 3.568 1.583 1.00 . A A . 27 ASN OD1 1 1
1 416 1 1 28 LYS C C -19.548 3.892 -3.417 1.00 . A A . 28 LYS C 1 1
1 417 1 1 28 LYS CA C -18.345 3.852 -2.473 1.00 . A A . 28 LYS CA 1 1
1 418 1 1 28 LYS CB C -17.071 3.587 -3.280 1.00 . A A . 28 LYS CB 1 1
1 419 1 1 28 LYS CD C -15.677 5.527 -4.015 1.00 . A A . 28 LYS CD 1 1
1 420 1 1 28 LYS CE C -14.172 5.532 -4.289 1.00 . A A . 28 LYS CE 1 1
1 421 1 1 28 LYS CG C -15.982 4.576 -2.856 1.00 . A A . 28 LYS CG 1 1
1 422 1 1 28 LYS H H -18.456 1.827 -1.747 1.00 . A A . 28 LYS H 1 1
1 423 1 1 28 LYS HA H -18.256 4.799 -1.962 1.00 . A A . 28 LYS HA 1 1
1 424 1 1 28 LYS HB2 H -16.733 2.578 -3.097 1.00 . A A . 28 LYS HB2 1 1
1 425 1 1 28 LYS HB3 H -17.279 3.713 -4.332 1.00 . A A . 28 LYS HB3 1 1
1 426 1 1 28 LYS HD2 H -16.204 5.198 -4.898 1.00 . A A . 28 LYS HD2 1 1
1 427 1 1 28 LYS HD3 H -15.997 6.525 -3.755 1.00 . A A . 28 LYS HD3 1 1
1 428 1 1 28 LYS HE2 H -13.672 6.135 -3.546 1.00 . A A . 28 LYS HE2 1 1
1 429 1 1 28 LYS HE3 H -13.795 4.521 -4.246 1.00 . A A . 28 LYS HE3 1 1
1 430 1 1 28 LYS HG2 H -16.324 5.144 -2.003 1.00 . A A . 28 LYS HG2 1 1
1 431 1 1 28 LYS HG3 H -15.085 4.034 -2.592 1.00 . A A . 28 LYS HG3 1 1
1 432 1 1 28 LYS HZ1 H -14.754 6.630 -5.960 1.00 . A A . 28 LYS HZ1 1 1
1 433 1 1 28 LYS HZ2 H -13.097 6.739 -5.602 1.00 . A A . 28 LYS HZ2 1 1
1 434 1 1 28 LYS HZ3 H -13.719 5.329 -6.312 1.00 . A A . 28 LYS HZ3 1 1
1 435 1 1 28 LYS N N -18.534 2.764 -1.472 1.00 . A A . 28 LYS N 1 1
1 436 1 1 28 LYS NZ N -13.916 6.100 -5.643 1.00 . A A . 28 LYS NZ 1 1
1 437 1 1 28 LYS O O -19.636 3.025 -4.270 1.00 . A A . 28 LYS O 1 1
1 438 1 1 28 LYS OXT O -20.361 4.790 -3.271 1.00 . A A . 28 LYS OXT 1 1
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