data_17895
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NOE-based 3D structure of the monomer of CylR2 in equilibrium with predissociated homodimer at 266K (-7 Celsius degrees)
;
_BMRB_accession_number 17895
_BMRB_flat_file_name bmr17895.str
_Entry_type original
_Submission_date 2011-08-29
_Accession_date 2011-08-29
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'NMR structure of the monomer of CylR2 at 266K (in equilibrium with its dimeric form)'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Jaremko Mariusz . .
2 Jaremko Lukasz . .
3 Kim Hai-Young . .
4 Cho Min-Kyu . .
5 Schwieters Charles D. .
6 Giller Karin . .
7 Becker Stefan . .
8 Zweckstetter Markus . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 355
"13C chemical shifts" 202
"15N chemical shifts" 72
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-03-25 update BMRB 'update entry citation'
2013-02-15 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
17892 'NMR structure of the CylR2 homodimer at 298K'
17893 'NMR structure of the CylR2 homodimer at 270K'
17894 'predissociated homodimer of CylR2 in equilibrium with monomer at 266K'
17896 'monomeric intermediate of CylR2 at 262K'
17897 'monomeric partially-folded intermediate of CylR2 at 259K'
17898 'monomeric partially-folded intermediate of CylR2 at 257K'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Cold denaturation of a protein dimer monitored at atomic resolution.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23396077
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Jaremko Mariusz . .
2 Jaremko Lukasz . .
3 Kim Hai-Young . .
4 Cho Min-Kyu . .
5 Schwieters Charles D. .
6 Giller Karin . .
7 Becker Stefan . .
8 Zweckstetter Markus . .
stop_
_Journal_abbreviation 'Nat. Chem. Biol.'
_Journal_name_full 'Nature chemical biology'
_Journal_volume 9
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 264
_Page_last 270
_Year 2013
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name CylR2
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
CylR2 $CylR2
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_CylR2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common CylR2
_Molecular_mass 7725.070
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 66
_Mol_residue_sequence
;
MIINNLKLIREKKKISQSEL
AALLEVSRQTINGIEKNKYN
PSLQLALKIAYYLNTPLEDI
FQWQPE
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ILE 3 ILE 4 ASN 5 ASN
6 LEU 7 LYS 8 LEU 9 ILE 10 ARG
11 GLU 12 LYS 13 LYS 14 LYS 15 ILE
16 SER 17 GLN 18 SER 19 GLU 20 LEU
21 ALA 22 ALA 23 LEU 24 LEU 25 GLU
26 VAL 27 SER 28 ARG 29 GLN 30 THR
31 ILE 32 ASN 33 GLY 34 ILE 35 GLU
36 LYS 37 ASN 38 LYS 39 TYR 40 ASN
41 PRO 42 SER 43 LEU 44 GLN 45 LEU
46 ALA 47 LEU 48 LYS 49 ILE 50 ALA
51 TYR 52 TYR 53 LEU 54 ASN 55 THR
56 PRO 57 LEU 58 GLU 59 ASP 60 ILE
61 PHE 62 GLN 63 TRP 64 GLN 65 PRO
66 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-09-30
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 17892 "CylR2, strand 1" 100.00 66 100.00 100.00 2.06e-37
BMRB 17893 CylR2_homodimer 100.00 66 100.00 100.00 2.06e-37
BMRB 17894 CylR2 100.00 66 100.00 100.00 2.06e-37
BMRB 17896 CylR2 100.00 66 100.00 100.00 2.06e-37
BMRB 17897 CylR2 100.00 66 100.00 100.00 2.06e-37
BMRB 17898 CylR2 100.00 66 100.00 100.00 2.06e-37
PDB 1UTX "Regulation Of Cytolysin Expression By Enterococcus Faecalis: Role Of Cylr2" 100.00 66 100.00 100.00 2.06e-37
PDB 2GZU "High-Resolution Structure Determination Of The Cylr2 Homodimer Using Intermonomer Distances From Paramagnetic Relaxation Enhanc" 100.00 66 100.00 100.00 2.06e-37
PDB 2LYJ "Noe-based 3d Structure Of The Cylr2 Homodimer At 298k" 100.00 66 100.00 100.00 2.06e-37
PDB 2LYK "Noe-based 3d Structure Of The Cylr2 Homodimer At 270k (-3 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37
PDB 2LYL "Noe-based 3d Structure Of The Predissociated Homodimer Of Cylr2 In Equilibrium With Monomer At 266k (-7 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37
PDB 2LYP "Noe-based 3d Structure Of The Monomer Of Cylr2 In Equilibrium With Predissociated Homodimer At 266k (-7 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37
PDB 2LYQ "Noe-based 3d Structure Of The Monomeric Intermediate Of Cylr2 At 262k (-11 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37
PDB 2LYR "Noe-based 3d Structure Of The Monomeric Partially-folded Intermediate Of Cylr2 At 259k (-14 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37
PDB 2LYS "Noe-based 3d Structure Of The Monomeric Partially-folded Intermediate Of Cylr2 At 257k (-16 Celsius Degrees)" 100.00 66 100.00 100.00 2.06e-37
PDB 2XI8 "High Resolution Structure Of Native Cylr2" 100.00 66 100.00 100.00 2.06e-37
PDB 2XIU "High Resolution Structure Of Mtsl-Tagged Cylr2" 100.00 66 98.48 98.48 1.24e-36
PDB 2XJ3 "High Resolution Structure Of The T55c Mutant Of Cylr2." 100.00 66 98.48 98.48 1.24e-36
GB AAL59476 "putative transcription regulator [Enterococcus faecalis]" 100.00 66 100.00 100.00 2.06e-37
GB AAL60140 "CylR2 [Enterococcus faecalis]" 100.00 66 100.00 100.00 2.06e-37
GB AAM75247 "EF0042 [Enterococcus faecalis]" 100.00 66 98.48 100.00 7.20e-37
GB AAO80372 "transcriptional regulator, Cro/CI family [Enterococcus faecalis V583]" 100.00 66 98.48 100.00 7.20e-37
GB AIL03173 "helix-turn-helix family protein [Enterococcus faecalis ATCC 29212]" 100.00 66 100.00 100.00 2.06e-37
REF NP_814301 "Cro/CI family transcriptional regulator [Enterococcus faecalis V583]" 100.00 66 98.48 100.00 7.20e-37
REF WP_002358483 "MULTISPECIES: Cro/Cl family transcriptional regulator [Enterococcus]" 100.00 66 100.00 100.00 2.06e-37
REF WP_002370931 "Cro/Cl family transcriptional regulator [Enterococcus faecalis]" 100.00 66 98.48 100.00 7.20e-37
REF WP_010773902 "transcriptional regulator [Enterococcus faecalis]" 100.00 66 98.48 100.00 1.46e-36
REF WP_048951311 "ABC transporter substrate-binding protein, partial [Enterococcus faecalis]" 84.85 56 100.00 100.00 1.03e-28
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$CylR2 . . . . . .
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$CylR2 'recombinant technology' . Escherichia coli Bl21(de3) PET32A
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$CylR2 0.52 mM '[U-100% 13C; U-100% 15N]'
'sodium chloride' 600 mM 'natural abundance'
HEPES 50 mM 'natural abundance'
H2O 93 % 'natural abundance'
D2O 7 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 3.0
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_X-PLOR_NIH
_Saveframe_category software
_Name X-PLOR_NIH
_Version 2.28
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'Avance III'
_Field_strength 700
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aliphatic_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aliphatic'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aromatic_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aromatic'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 266 0.2 K
pH 7.0 0.02 pH
pressure 1 . atm
'ionic strength' 0.6 . M
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC aliphatic'
'2D 1H-13C HSQC aromatic'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY aliphatic'
'3D 1H-13C NOESY aromatic'
'3D HCCH-TOCSY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name CylR2
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 MET HA H 4.27225 0 .
2 1 1 MET HB2 H 2.48525 0 .
3 1 1 MET HB3 H 2.56825 0 .
4 1 1 MET HG2 H 2.18725 0 .
5 1 1 MET HG3 H 2.29125 0 .
6 1 1 MET CA C 55.862 0 .
7 1 1 MET CB C 34.042 0 .
8 1 1 MET CG C 31.338 0 .
9 2 2 ILE H H 9.14825 0 .
10 2 2 ILE HB H 2.05325 0 .
11 2 2 ILE HG2 H 1.04225 0 .
12 2 2 ILE HD1 H 0.92825 0 .
13 2 2 ILE CB C 40.032 0 .
14 2 2 ILE CG2 C 18.138 0 .
15 2 2 ILE CD1 C 13.728 0 .
16 2 2 ILE N N 123.202 0 .
17 3 3 ILE H H 9.41625 0 .
18 3 3 ILE HA H 4.43025 0 .
19 3 3 ILE HB H 2.02425 0 .
20 3 3 ILE HG12 H 1.22125 0 .
21 3 3 ILE HG13 H 1.52425 0 .
22 3 3 ILE HG2 H 0.94425 0 .
23 3 3 ILE HD1 H 0.84625 0 .
24 3 3 ILE CA C 60.911 0 .
25 3 3 ILE CB C 39.555 0 .
26 3 3 ILE CG1 C 28.093 0 .
27 3 3 ILE CG2 C 18.492 0 .
28 3 3 ILE CD1 C 13.242 0 .
29 3 3 ILE N N 108.681 0 .
30 4 4 ASN H H 9.08125 0 .
31 4 4 ASN HD21 H 6.82825 0 .
32 4 4 ASN HD22 H 8.32225 0 .
33 4 4 ASN N N 123.966 0 .
34 4 4 ASN ND2 N 113.994 0 .
35 5 5 ASN H H 9.36925 0 .
36 5 5 ASN HA H 5.42925 0 .
37 5 5 ASN HB2 H 2.78125 0 .
38 5 5 ASN HB3 H 3.24525 0 .
39 5 5 ASN HD21 H 7.02625 0 .
40 5 5 ASN HD22 H 6.96025 0 .
41 5 5 ASN CA C 52.356 0 .
42 5 5 ASN CB C 40.713 0 .
43 5 5 ASN N N 120.745 0 .
44 5 5 ASN ND2 N 112.914 0 .
45 6 6 LEU H H 8.53825 0 .
46 6 6 LEU HA H 3.76625 0 .
47 6 6 LEU HD1 H 1.06225 0 .
48 6 6 LEU HD2 H 0.92325 0 .
49 6 6 LEU CA C 60.599 0 .
50 6 6 LEU CD1 C 28.314 0 .
51 6 6 LEU CD2 C 25.04 0 .
52 6 6 LEU N N 120.594 0 .
53 7 7 LYS H H 8.94025 0 .
54 7 7 LYS HA H 3.90825 0 .
55 7 7 LYS HB2 H 1.76825 0 .
56 7 7 LYS HB3 H 1.96325 0 .
57 7 7 LYS HG2 H 1.31325 0 .
58 7 7 LYS HG3 H 1.41125 0 .
59 7 7 LYS HD2 H 1.72425 0 .
60 7 7 LYS HD3 H 1.79225 0 .
61 7 7 LYS HE2 H 3.04225 0 .
62 7 7 LYS HE3 H 3.05625 0 .
63 7 7 LYS CA C 61.306 0 .
64 7 7 LYS CB C 33.203 0 .
65 7 7 LYS CG C 25.253 0 .
66 7 7 LYS CD C 30.628 0 .
67 7 7 LYS CE C 42.81 0 .
68 7 7 LYS N N 118.177 0 .
69 8 8 LEU H H 7.68725 0 .
70 8 8 LEU HA H 4.17225 0 .
71 8 8 LEU HB2 H 1.70525 0 .
72 8 8 LEU HB3 H 1.84025 0 .
73 8 8 LEU HG H 1.73725 0 .
74 8 8 LEU HD1 H 1.04025 0 .
75 8 8 LEU HD2 H 0.96925 0 .
76 8 8 LEU CA C 58.29 0 .
77 8 8 LEU CB C 42.928 0 .
78 8 8 LEU CG C 27.515 0 .
79 8 8 LEU CD1 C 25.764 0 .
80 8 8 LEU CD2 C 24.943 0 .
81 8 8 LEU N N 116.356 0 .
82 9 9 ILE H H 8.22525 0 .
83 9 9 ILE HA H 3.81325 0 .
84 9 9 ILE HB H 1.96525 0 .
85 9 9 ILE HG12 H 1.53625 0 .
86 9 9 ILE HG13 H 1.73325 0 .
87 9 9 ILE HG2 H 0.94525 0 .
88 9 9 ILE HD1 H 0.78625 0 .
89 9 9 ILE CA C 63.858 0 .
90 9 9 ILE CB C 37.83 0 .
91 9 9 ILE CG1 C 28.278 0 .
92 9 9 ILE CG2 C 18.942 0 .
93 9 9 ILE CD1 C 12.334 0 .
94 9 9 ILE N N 119.134 0 .
95 10 10 ARG H H 9.25925 0 .
96 10 10 ARG HA H 3.87925 0 .
97 10 10 ARG HB2 H 1.74725 0 .
98 10 10 ARG HB3 H 2.15125 0 .
99 10 10 ARG HG2 H 1.40425 0 .
100 10 10 ARG HG3 H 2.21725 0 .
101 10 10 ARG HD2 H 2.86225 0 .
102 10 10 ARG HD3 H 3.08325 0 .
103 10 10 ARG CA C 61.668 0 .
104 10 10 ARG CB C 29.399 0 .
105 10 10 ARG CG C 27.97 0 .
106 10 10 ARG CD C 42.71 0 .
107 10 10 ARG N N 120.162 0 .
108 11 11 GLU H H 8.70325 0 .
109 11 11 GLU HA H 4.17225 0 .
110 11 11 GLU HB2 H 2.06925 0 .
111 11 11 GLU HB3 H 2.28625 0 .
112 11 11 GLU HG2 H 2.22525 0 .
113 11 11 GLU HG3 H 2.82825 0 .
114 11 11 GLU CA C 60.286 0 .
115 11 11 GLU CB C 29.814 0 .
116 11 11 GLU CG C 38.251 0 .
117 11 11 GLU N N 115.878 0 .
118 12 12 LYS H H 8.25625 0 .
119 12 12 LYS HA H 4.20625 0 .
120 12 12 LYS HB2 H 2.16625 0 .
121 12 12 LYS HB3 H 2.22525 0 .
122 12 12 LYS HG2 H 1.61125 0 .
123 12 12 LYS HG3 H 1.73425 0 .
124 12 12 LYS HD2 H 1.77525 0 .
125 12 12 LYS HD3 H 1.79025 0 .
126 12 12 LYS HE2 H 3.03625 0 .
127 12 12 LYS HE3 H 3.05525 0 .
128 12 12 LYS CA C 60.275 0 .
129 12 12 LYS CB C 32.898 0 .
130 12 12 LYS CG C 25.92 0 .
131 12 12 LYS CD C 30.243 0 .
132 12 12 LYS CE C 42.768 0 .
133 12 12 LYS N N 122.935 0 .
134 13 13 LYS H H 7.81325 0 .
135 13 13 LYS HA H 4.29625 0 .
136 13 13 LYS HB2 H 1.97725 0 .
137 13 13 LYS HB3 H 2.14425 0 .
138 13 13 LYS HG2 H 1.61925 0 .
139 13 13 LYS HG3 H 1.78625 0 .
140 13 13 LYS HD2 H 1.73025 0 .
141 13 13 LYS HD3 H 1.75725 0 .
142 13 13 LYS HE2 H 3.05825 0 .
143 13 13 LYS HE3 H 3.25525 0 .
144 13 13 LYS CA C 55.931 0 .
145 13 13 LYS CB C 32.449 0 .
146 13 13 LYS CG C 25.837 0 .
147 13 13 LYS CD C 29.082 0 .
148 13 13 LYS CE C 42.486 0 .
149 13 13 LYS N N 116.35 0 .
150 14 14 LYS H H 8.06825 0 .
151 14 14 LYS HA H 3.96325 0 .
152 14 14 LYS HB2 H 2.06025 0 .
153 14 14 LYS HB3 H 2.22825 0 .
154 14 14 LYS HG2 H 1.49125 0 .
155 14 14 LYS HG3 H 1.54325 0 .
156 14 14 LYS HD2 H 1.78725 0 .
157 14 14 LYS HD3 H 1.87925 0 .
158 14 14 LYS HE2 H 3.15825 0 .
159 14 14 LYS HE3 H 3.25225 0 .
160 14 14 LYS CA C 57.788 0 .
161 14 14 LYS CB C 29.048 0 .
162 14 14 LYS CG C 25.642 0 .
163 14 14 LYS CD C 29.821 0 .
164 14 14 LYS CE C 42.387 0 .
165 14 14 LYS N N 115.317 0 .
166 15 15 ILE H H 7.57325 0 .
167 15 15 ILE HA H 4.61225 0 .
168 15 15 ILE HB H 1.61825 0 .
169 15 15 ILE HG12 H 1.18325 0 .
170 15 15 ILE HG13 H 1.66325 0 .
171 15 15 ILE HG2 H 1.03825 0 .
172 15 15 ILE HD1 H 0.85125 0 .
173 15 15 ILE CA C 60.058 0 .
174 15 15 ILE CB C 41.796 0 .
175 15 15 ILE CG1 C 28.212 0 .
176 15 15 ILE CG2 C 18.171 0 .
177 15 15 ILE CD1 C 14.272 0 .
178 15 15 ILE N N 118.373 0 .
179 16 16 SER H H 9.45725 0 .
180 16 16 SER HA H 4.56625 0 .
181 16 16 SER CA C 57.781 0 .
182 16 16 SER N N 125.057 0 .
183 17 17 GLN H H 9.54425 0 .
184 17 17 GLN HA H 3.77825 0 .
185 17 17 GLN HB2 H 1.85625 0 .
186 17 17 GLN HB3 H 2.29725 0 .
187 17 17 GLN HE21 H 7.57125 0 .
188 17 17 GLN HE22 H 7.91025 0 .
189 17 17 GLN CA C 62.662 0 .
190 17 17 GLN CB C 29.661 0 .
191 17 17 GLN N N 120.197 0 .
192 17 17 GLN NE2 N 112.627 0 .
193 18 18 SER H H 8.98525 0 .
194 18 18 SER N N 112.998 0 .
195 19 19 GLU H H 8.34925 0 .
196 19 19 GLU HA H 4.10625 0 .
197 19 19 GLU HB2 H 1.97625 0 .
198 19 19 GLU HB3 H 2.36225 0 .
199 19 19 GLU HG2 H 2.31425 0 .
200 19 19 GLU HG3 H 2.36025 0 .
201 19 19 GLU CA C 59.513 0 .
202 19 19 GLU CB C 30.439 0 .
203 19 19 GLU CG C 37.766 0 .
204 19 19 GLU N N 124.112 0 .
205 20 20 LEU H H 8.32125 0 .
206 20 20 LEU HA H 4.12625 0 .
207 20 20 LEU HD1 H 1.02625 0 .
208 20 20 LEU HD2 H 1.02825 0 .
209 20 20 LEU CA C 58.392 0 .
210 20 20 LEU CD1 C 27.9 0 .
211 20 20 LEU CD2 C 22.958 0 .
212 20 20 LEU N N 119.955 0 .
213 21 21 ALA H H 8.59525 0 .
214 21 21 ALA HA H 3.70925 0 .
215 21 21 ALA HB H 1.49625 0 .
216 21 21 ALA CA C 56.272 0 .
217 21 21 ALA CB C 17.735 0 .
218 21 21 ALA N N 119.83 0 .
219 22 22 ALA H H 7.81825 0 .
220 22 22 ALA HA H 4.26325 0 .
221 22 22 ALA HB H 1.55725 0 .
222 22 22 ALA CA C 55.509 0 .
223 22 22 ALA CB C 18.53 0 .
224 22 22 ALA N N 117.258 0 .
225 23 23 LEU H H 7.53725 0 .
226 23 23 LEU HA H 3.96025 0 .
227 23 23 LEU HG H 1.76125 0 .
228 23 23 LEU HD1 H 0.89025 0 .
229 23 23 LEU HD2 H 0.88225 0 .
230 23 23 LEU CA C 58 0 .
231 23 23 LEU CG C 26.892 0 .
232 23 23 LEU CD1 C 25.696 0 .
233 23 23 LEU CD2 C 22.945 0 .
234 23 23 LEU N N 118.586 0 .
235 24 24 LEU H H 7.44825 0 .
236 24 24 LEU HA H 4.26325 0 .
237 24 24 LEU HG H 1.94225 0 .
238 24 24 LEU HD1 H 0.90125 0 .
239 24 24 LEU HD2 H 0.83025 0 .
240 24 24 LEU CA C 55.694 0 .
241 24 24 LEU CG C 28.71 0 .
242 24 24 LEU CD1 C 25.385 0 .
243 24 24 LEU CD2 C 28.937 0 .
244 24 24 LEU N N 114.488 0 .
245 25 25 GLU H H 8.02825 0 .
246 25 25 GLU HA H 3.96525 0 .
247 25 25 GLU HB2 H 2.22525 0 .
248 25 25 GLU HB3 H 2.40025 0 .
249 25 25 GLU HG2 H 2.24925 0 .
250 25 25 GLU HG3 H 2.31825 0 .
251 25 25 GLU CA C 58.048 0 .
252 25 25 GLU CB C 27.893 0 .
253 25 25 GLU CG C 37.701 0 .
254 25 25 GLU N N 114.895 0 .
255 26 26 VAL H H 7.99025 0 .
256 26 26 VAL HA H 4.87325 0 .
257 26 26 VAL HG1 H 0.96225 0 .
258 26 26 VAL HG2 H 0.83125 0 .
259 26 26 VAL CA C 59.181 0 .
260 26 26 VAL CG1 C 22.505 0 .
261 26 26 VAL CG2 C 19.016 0 .
262 26 26 VAL N N 109.697 0 .
263 27 27 SER H H 8.63325 0 .
264 27 27 SER HA H 4.64325 0 .
265 27 27 SER HB2 H 3.93425 0 .
266 27 27 SER HB3 H 4.03025 0 .
267 27 27 SER CA C 57.345 0 .
268 27 27 SER CB C 63.11 0 .
269 27 27 SER N N 114.369 0 .
270 28 28 ARG H H 8.23625 0 .
271 28 28 ARG HA H 3.72825 0 .
272 28 28 ARG HB2 H 1.88325 0 .
273 28 28 ARG HB3 H 1.99925 0 .
274 28 28 ARG HG2 H 1.57525 0 .
275 28 28 ARG HG3 H 1.71325 0 .
276 28 28 ARG HD2 H 3.20125 0 .
277 28 28 ARG HD3 H 3.30825 0 .
278 28 28 ARG CA C 60.758 0 .
279 28 28 ARG CB C 29.95 0 .
280 28 28 ARG CG C 28.008 0 .
281 28 28 ARG CD C 44.203 0 .
282 28 28 ARG N N 115.276 0 .
283 29 29 GLN H H 8.83525 0 .
284 29 29 GLN HA H 4.15325 0 .
285 29 29 GLN HB2 H 2.08825 0 .
286 29 29 GLN HB3 H 2.20425 0 .
287 29 29 GLN HG2 H 2.57425 0 .
288 29 29 GLN HG3 H 2.62925 0 .
289 29 29 GLN HE21 H 7.79425 0 .
290 29 29 GLN HE22 H 7.14225 0 .
291 29 29 GLN CA C 60.013 0 .
292 29 29 GLN CB C 28.468 0 .
293 29 29 GLN CG C 34.854 0 .
294 29 29 GLN N N 117.309 0 .
295 29 29 GLN NE2 N 112.675 0 .
296 30 30 THR H H 8.13625 0 .
297 30 30 THR HA H 4.41825 0 .
298 30 30 THR HB H 3.91525 0 .
299 30 30 THR HG2 H 0.89625 0 .
300 30 30 THR CA C 68.6 0 .
301 30 30 THR CB C 67.556 0 .
302 30 30 THR CG2 C 21.576 0 .
303 30 30 THR N N 119.984 0 .
304 31 31 ILE H H 7.16225 0 .
305 31 31 ILE HA H 3.78525 0 .
306 31 31 ILE HB H 2.23025 0 .
307 31 31 ILE HG12 H 1.37925 0 .
308 31 31 ILE HG13 H 1.68325 0 .
309 31 31 ILE HG2 H 0.98125 0 .
310 31 31 ILE HD1 H 0.67025 0 .
311 31 31 ILE CA C 61.929 0 .
312 31 31 ILE CB C 35.977 0 .
313 31 31 ILE CG1 C 27.998 0 .
314 31 31 ILE CG2 C 19.059 0 .
315 31 31 ILE CD1 C 9.737 0 .
316 31 31 ILE N N 118.828 0 .
317 32 32 ASN H H 8.66825 0 .
318 32 32 ASN HA H 4.33025 0 .
319 32 32 ASN HB2 H 2.80025 0 .
320 32 32 ASN HB3 H 2.79125 0 .
321 32 32 ASN HD21 H 8.14425 0 .
322 32 32 ASN HD22 H 7.27025 0 .
323 32 32 ASN CA C 58.195 0 .
324 32 32 ASN CB C 40.145 0 .
325 32 32 ASN N N 118.028 0 .
326 32 32 ASN ND2 N 116.664 0 .
327 33 33 GLY H H 8.65625 0 .
328 33 33 GLY N N 104.941 0 .
329 34 34 ILE H H 8.20525 0 .
330 34 34 ILE HA H 4.28425 0 .
331 34 34 ILE HB H 2.13125 0 .
332 34 34 ILE HG12 H 1.00625 0 .
333 34 34 ILE HG13 H 2.25825 0 .
334 34 34 ILE HG2 H 1.18125 0 .
335 34 34 ILE HD1 H 0.87525 0 .
336 34 34 ILE CA C 65.54 0 .
337 34 34 ILE CB C 39.186 0 .
338 34 34 ILE CG1 C 29.845 0 .
339 34 34 ILE CG2 C 18.954 0 .
340 34 34 ILE CD1 C 15.393 0 .
341 34 34 ILE N N 122.198 0 .
342 35 35 GLU H H 8.59225 0 .
343 35 35 GLU HA H 4.21325 0 .
344 35 35 GLU HB2 H 2.05125 0 .
345 35 35 GLU HB3 H 2.32825 0 .
346 35 35 GLU HG2 H 2.33925 0 .
347 35 35 GLU HG3 H 2.82325 0 .
348 35 35 GLU CA C 60.592 0 .
349 35 35 GLU CB C 29.752 0 .
350 35 35 GLU CG C 38.482 0 .
351 35 35 GLU N N 120.651 0 .
352 36 36 LYS H H 8.11125 0 .
353 36 36 LYS HA H 4.50225 0 .
354 36 36 LYS HB2 H 1.81825 0 .
355 36 36 LYS HB3 H 2.24525 0 .
356 36 36 LYS HG2 H 1.59325 0 .
357 36 36 LYS HG3 H 1.69525 0 .
358 36 36 LYS HD2 H 1.72125 0 .
359 36 36 LYS HD3 H 1.73425 0 .
360 36 36 LYS HE2 H 3.13525 0 .
361 36 36 LYS HE3 H 3.12225 0 .
362 36 36 LYS CA C 56.284 0 .
363 36 36 LYS CB C 32.839 0 .
364 36 36 LYS CG C 25.847 0 .
365 36 36 LYS CD C 29.316 0 .
366 36 36 LYS CE C 43.055 0 .
367 36 36 LYS N N 115.995 0 .
368 37 37 ASN H H 8.22325 0 .
369 37 37 ASN HA H 4.74825 0 .
370 37 37 ASN HB2 H 3.02525 0 .
371 37 37 ASN HB3 H 3.24025 0 .
372 37 37 ASN HD21 H 7.31425 0 .
373 37 37 ASN HD22 H 7.85525 0 .
374 37 37 ASN CA C 55.688 0 .
375 37 37 ASN CB C 37.804 0 .
376 37 37 ASN N N 114.563 0 .
377 37 37 ASN ND2 N 113.758 0 .
378 38 38 LYS H H 8.73425 0 .
379 38 38 LYS HA H 4.42125 0 .
380 38 38 LYS HB2 H 1.63525 0 .
381 38 38 LYS HB3 H 1.93825 0 .
382 38 38 LYS HG2 H 1.42325 0 .
383 38 38 LYS HG3 H 1.55125 0 .
384 38 38 LYS HD2 H 1.74425 0 .
385 38 38 LYS HD3 H 1.75825 0 .
386 38 38 LYS HE2 H 3.07925 0 .
387 38 38 LYS HE3 H 3.09525 0 .
388 38 38 LYS CA C 56.996 0 .
389 38 38 LYS CB C 34.136 0 .
390 38 38 LYS CG C 25.593 0 .
391 38 38 LYS CD C 29.282 0 .
392 38 38 LYS CE C 42.765 0 .
393 38 38 LYS N N 115.051 0 .
394 39 39 TYR H H 7.08925 0 .
395 39 39 TYR HA H 4.60925 0 .
396 39 39 TYR HD1 H 6.93725 0 .
397 39 39 TYR HD2 H 6.93725 0 .
398 39 39 TYR HE1 H 6.83325 0 .
399 39 39 TYR HE2 H 6.83325 0 .
400 39 39 TYR CA C 56.377 0 .
401 39 39 TYR CD1 C 133.935 0 .
402 39 39 TYR CD2 C 133.935 0 .
403 39 39 TYR CE1 C 118.69 0 .
404 39 39 TYR CE2 C 118.69 0 .
405 39 39 TYR N N 116.976 0 .
406 40 40 ASN H H 8.86225 0 .
407 40 40 ASN HB2 H 2.59725 0 .
408 40 40 ASN HB3 H 2.68325 0 .
409 40 40 ASN HD21 H 7.80525 0 .
410 40 40 ASN HD22 H 7.15025 0 .
411 40 40 ASN CB C 39.376 0 .
412 40 40 ASN N N 123.607 0 .
413 40 40 ASN ND2 N 113.426 0 .
414 41 41 PRO HA H 3.78925 0 .
415 41 41 PRO HB2 H 2.14525 0 .
416 41 41 PRO HB3 H 1.77825 0 .
417 41 41 PRO HG2 H 1.41625 0 .
418 41 41 PRO HG3 H 1.75625 0 .
419 41 41 PRO HD2 H 2.59725 0 .
420 41 41 PRO HD3 H 3.23025 0 .
421 41 41 PRO CA C 63.47 0 .
422 41 41 PRO CB C 32.461 0 .
423 41 41 PRO CG C 27.322 0 .
424 41 41 PRO CD C 50.797 0 .
425 42 42 SER H H 8.05625 0 .
426 42 42 SER HA H 4.55625 0 .
427 42 42 SER CA C 58.198 0 .
428 42 42 SER N N 125.65 0 .
429 43 43 LEU H H 9.29625 0 .
430 43 43 LEU HA H 3.91325 0 .
431 43 43 LEU HD1 H 0.32425 0 .
432 43 43 LEU HD2 H 0.72625 0 .
433 43 43 LEU CA C 59.245 0 .
434 43 43 LEU CD1 C 26.092 0 .
435 43 43 LEU CD2 C 23.912 0 .
436 43 43 LEU N N 120.689 0 .
437 44 44 GLN H H 8.91525 0 .
438 44 44 GLN HA H 3.69725 0 .
439 44 44 GLN HB2 H 2.18325 0 .
440 44 44 GLN HB3 H 2.03425 0 .
441 44 44 GLN HG2 H 2.18725 0 .
442 44 44 GLN HG3 H 2.23625 0 .
443 44 44 GLN HE21 H 7.18825 0 .
444 44 44 GLN HE22 H 7.75625 0 .
445 44 44 GLN CA C 60.872 0 .
446 44 44 GLN CB C 29.15 0 .
447 44 44 GLN CG C 35.296 0 .
448 44 44 GLN N N 115.96 0 .
449 44 44 GLN NE2 N 113.952 0 .
450 45 45 LEU H H 8.09325 0 .
451 45 45 LEU HA H 3.89225 0 .
452 45 45 LEU HG H 1.63825 0 .
453 45 45 LEU HD1 H 1.06825 0 .
454 45 45 LEU HD2 H 1.11025 0 .
455 45 45 LEU CA C 55.524 0 .
456 45 45 LEU CG C 26.955 0 .
457 45 45 LEU CD1 C 27.413 0 .
458 45 45 LEU CD2 C 24.943 0 .
459 45 45 LEU N N 119.431 0 .
460 46 46 ALA H H 8.51225 0 .
461 46 46 ALA HA H 4.03425 0 .
462 46 46 ALA HB H 1.34625 0 .
463 46 46 ALA CA C 56.501 0 .
464 46 46 ALA CB C 20.653 0 .
465 46 46 ALA N N 120.497 0 .
466 47 47 LEU H H 8.67525 0 .
467 47 47 LEU HA H 4.21425 0 .
468 47 47 LEU HD1 H 1.11525 0 .
469 47 47 LEU HD2 H 0.85925 0 .
470 47 47 LEU CA C 58.401 0 .
471 47 47 LEU CD1 C 24.213 0 .
472 47 47 LEU CD2 C 27.747 0 .
473 47 47 LEU N N 116.461 0 .
474 48 48 LYS H H 8.05325 0 .
475 48 48 LYS HA H 3.58025 0 .
476 48 48 LYS HB2 H 1.50925 0 .
477 48 48 LYS HB3 H 1.72025 0 .
478 48 48 LYS HG2 H 0.91425 0 .
479 48 48 LYS HG3 H 0.88525 0 .
480 48 48 LYS HD2 H 1.33325 0 .
481 48 48 LYS HD3 H 1.21725 0 .
482 48 48 LYS HE2 H 2.72225 0 .
483 48 48 LYS HE3 H 2.68025 0 .
484 48 48 LYS CA C 60.727 0 .
485 48 48 LYS CB C 33.168 0 .
486 48 48 LYS CG C 25.136 0 .
487 48 48 LYS CD C 30.437 0 .
488 48 48 LYS CE C 42.618 0 .
489 48 48 LYS N N 120.97 0 .
490 49 49 ILE H H 8.78325 0 .
491 49 49 ILE HA H 3.59825 0 .
492 49 49 ILE HG12 H 0.97125 0 .
493 49 49 ILE HG13 H 2.31225 0 .
494 49 49 ILE HG2 H 1.10225 0 .
495 49 49 ILE HD1 H 0.99625 0 .
496 49 49 ILE CA C 68.102 0 .
497 49 49 ILE CG1 C 32.73 0 .
498 49 49 ILE CG2 C 20.022 0 .
499 49 49 ILE CD1 C 14.457 0 .
500 49 49 ILE N N 120.407 0 .
501 50 50 ALA H H 8.18225 0 .
502 50 50 ALA HA H 4.07025 0 .
503 50 50 ALA HB H 1.79925 0 .
504 50 50 ALA CA C 56.4 0 .
505 50 50 ALA CB C 18.905 0 .
506 50 50 ALA N N 120.445 0 .
507 51 51 TYR H H 8.17025 0 .
508 51 51 TYR HA H 4.35325 0 .
509 51 51 TYR HD1 H 6.56525 0 .
510 51 51 TYR HD2 H 6.56525 0 .
511 51 51 TYR HE1 H 6.74725 0 .
512 51 51 TYR HE2 H 6.74725 0 .
513 51 51 TYR CA C 62.353 0 .
514 51 51 TYR CD1 C 134.183 0 .
515 51 51 TYR CD2 C 134.183 0 .
516 51 51 TYR CE1 C 118.69 0 .
517 51 51 TYR CE2 C 118.69 0 .
518 51 51 TYR N N 117.07 0 .
519 52 52 TYR H H 9.07925 0 .
520 52 52 TYR HA H 4.30425 0 .
521 52 52 TYR HD1 H 7.47025 0 .
522 52 52 TYR HD2 H 7.47025 0 .
523 52 52 TYR HE1 H 7.01625 0 .
524 52 52 TYR HE2 H 7.01625 0 .
525 52 52 TYR CA C 63.808 0 .
526 52 52 TYR CD1 C 134.493 0 .
527 52 52 TYR CD2 C 134.493 0 .
528 52 52 TYR CE1 C 118.597 0 .
529 52 52 TYR CE2 C 118.597 0 .
530 52 52 TYR N N 118.548 0 .
531 53 53 LEU H H 8.41725 0 .
532 53 53 LEU HA H 4.53625 0 .
533 53 53 LEU HD1 H 0.86125 0 .
534 53 53 LEU HD2 H 0.77825 0 .
535 53 53 LEU CA C 55.044 0 .
536 53 53 LEU CD1 C 24.599 0 .
537 53 53 LEU CD2 C 27.236 0 .
538 53 53 LEU N N 115.427 0 .
539 54 54 ASN H H 8.09025 0 .
540 54 54 ASN HA H 4.44925 0 .
541 54 54 ASN HB2 H 2.56325 0 .
542 54 54 ASN HB3 H 3.05225 0 .
543 54 54 ASN HD21 H 7.01625 0 .
544 54 54 ASN HD22 H 7.78325 0 .
545 54 54 ASN CA C 54.691 0 .
546 54 54 ASN CB C 38.631 0 .
547 54 54 ASN N N 122.105 0 .
548 54 54 ASN ND2 N 112.555 0 .
549 55 55 THR H H 8.25525 0 .
550 55 55 THR HA H 4.93325 0 .
551 55 55 THR HB H 3.61225 0 .
552 55 55 THR HG2 H 1.46425 0 .
553 55 55 THR CA C 60.962 0 .
554 55 55 THR CB C 75.743 0 .
555 55 55 THR CG2 C 21.169 0 .
556 55 55 THR N N 114.929 0 .
557 56 56 PRO HA H 4.59625 0 .
558 56 56 PRO HB2 H 2.57225 0 .
559 56 56 PRO HB3 H 1.95225 0 .
560 56 56 PRO CA C 63.604 0 .
561 56 56 PRO CB C 32.919 0 .
562 57 57 LEU HA H 4.07025 0 .
563 57 57 LEU HD1 H 1.21825 0 .
564 57 57 LEU HD2 H 1.16025 0 .
565 57 57 LEU CA C 60.622 0 .
566 57 57 LEU CD1 C 27.362 0 .
567 57 57 LEU CD2 C 28.322 0 .
568 58 58 GLU H H 9.36525 0 .
569 58 58 GLU HA H 4.87425 0 .
570 58 58 GLU CA C 59.499 0 .
571 58 58 GLU N N 123.143 0 .
572 59 59 ASP H H 8.01425 0 .
573 59 59 ASP HA H 4.62325 0 .
574 59 59 ASP HB2 H 2.57925 0 .
575 59 59 ASP HB3 H 2.92025 0 .
576 59 59 ASP CA C 56.462 0 .
577 59 59 ASP CB C 40.891 0 .
578 59 59 ASP N N 117.681 0 .
579 60 60 ILE H H 8.20925 0 .
580 60 60 ILE HG2 H 0.87525 0 .
581 60 60 ILE HD1 H 0.08725 0 .
582 60 60 ILE CG2 C 15.579 0 .
583 60 60 ILE CD1 C 19.326 0 .
584 60 60 ILE N N 119.519 0 .
585 61 61 PHE H H 8.53225 0 .
586 61 61 PHE HD1 H 7.30625 0 .
587 61 61 PHE HD2 H 7.30625 0 .
588 61 61 PHE HE1 H 7.26625 0 .
589 61 61 PHE HE2 H 7.24925 0 .
590 61 61 PHE HZ H 7.07025 0 .
591 61 61 PHE CD1 C 133.749 0 .
592 61 61 PHE CD2 C 133.749 0 .
593 61 61 PHE CE1 C 131.295 0 .
594 61 61 PHE CE2 C 131.053 0 .
595 61 61 PHE CZ C 128.605 0 .
596 61 61 PHE N N 115.96 0 .
597 62 62 GLN H H 8.75225 0 .
598 62 62 GLN HG2 H 2.37825 0 .
599 62 62 GLN HG3 H 2.51225 0 .
600 62 62 GLN HE21 H 6.71625 0 .
601 62 62 GLN HE22 H 7.69425 0 .
602 62 62 GLN CG C 34.621 0 .
603 62 62 GLN N N 116.724 0 .
604 62 62 GLN NE2 N 111.039 0 .
605 63 63 TRP H H 9.47625 0 .
606 63 63 TRP HE3 H 7.02125 0 .
607 63 63 TRP HZ2 H 7.58025 0 .
608 63 63 TRP HZ3 H 6.93025 0 .
609 63 63 TRP CE3 C 120.859 0 .
610 63 63 TRP CZ2 C 115.158 0 .
611 63 63 TRP CZ3 C 118.721 0 .
612 63 63 TRP N N 125.611 0 .
613 64 64 GLN H H 7.98925 0 .
614 64 64 GLN HA H 4.17925 0 .
615 64 64 GLN HB2 H 1.64525 0 .
616 64 64 GLN HB3 H 1.81925 0 .
617 64 64 GLN HG2 H 2.12525 0 .
618 64 64 GLN HG3 H 2.11225 0 .
619 64 64 GLN HE21 H 7.06525 0 .
620 64 64 GLN HE22 H 7.64225 0 .
621 64 64 GLN CA C 52.402 0 .
622 64 64 GLN CB C 31.573 0 .
623 64 64 GLN CG C 34.044 0 .
624 64 64 GLN N N 127.087 0 .
625 64 64 GLN NE2 N 112.84 0 .
626 65 65 PRO HA H 4.68225 0 .
627 65 65 PRO CA C 62.514 0 .
628 66 66 GLU H H 7.48325 0 .
629 66 66 GLU N N 123.557 0 .
stop_
save_