REPRESENTACIN ESPACIAL

DE MODELOS POLIATMICOS
O

Tema 3

N
O

N
N

Adenosine
1

Qu se representa?
La modelacin molecular se realiza
mediante la representacin de las
estructuras moleculares en las
computadoras.
Tales estructuras se definen en trminos
de las posiciones relativas de centros o
puntos de referencia caractersticos de los
componentes del sistema.
2

Relaciones convencionales
Las normas ms ampliamente aceptadas pueden
resumirse de la siguiente forma:
Los centros que se fijan en el espacio son los ncleos
atmicos incluidos en la molcula o el sistema
poliatmico que sea objeto de estudio.
La posicin de cada ncleo se establece de acuerdo con
sus coordenadas espaciales en algn sistema de base
ortogonal en el espacio tridimensional (ej. cartesianas,
esfricas, cilndricas, internas, etc.).
Se suele utilizar proporciones de la suma de los radios
covalentes tabulados de cada elemento para establecer
la presencia o no de enlace entre dos centros dados.
3

Formas comunes de
representacin

Modelos tradicionales del etano

C2H6, es un modelo de frmula emprica
basado en la estequiometra.
H3C-CH3 es un modelo de frmula
estructural.
El modelo ms cercano a la
representacin estructural es el de
bastones:

Bastones que unen a los centros

enlazados en el etano

Bolas unidas por bastones

Bolas que llenan todo el espacio.

El amoniaco (NH3) en cartesianas

sera:

Aqu se puede
observar que cada
centro i se define por
valores de xi, yi, zi
referidos al centro de
coordenadas
arbitrario en x0, y0, z0.

Las coordenadas internas del

etano seran:
Cada centro i se expresa
por las coordenadas ri,
que es el vector de
distancia que lo separa
de cualquier otro centro j,
i que es el ngulo entre
los centros i, j, k, y i que
es el ngulo espacial
entre los centros i, j, k, l.
Los centros de referencia
de cualquier tomo
deben haberse definido
previamente.
10

Formatos comunes para

programas de qumica
computacional
Existen programas y paquetes de
programas que a travs del tiempo han
impuesto formatos de entrada de las
estructuras moleculares a representar,
como el Gaussian, el Mopac, etc.
11

%mem=3700000
#KEYWORDS GO HERE

Gaussian

Ethane
Ch Mu
C
C
1 r2
H
2 r3
H
1 r4
H
1 r5
H
1 r6
H
2 r7
H
2 r8
Variables:
r2= 1.5424
r3= 1.0841
a3= 110.79
r4= 1.0841
a4= 110.79
d4= 180.00
r5= 1.0841
a5= 110.79
d5= 60.00
r6= 1.0841
a6= 110.79
d6= 300.00
r7= 1.0841
a7= 110.79
d7= 240.00
r8= 1.0841
a8= 110.79
d8= 120.00

1
2
2
2
1
1

a3
a4
a5
a6
a7
a8

3
3
3
3
3

d4
d5
d6
d7
d8

12

El propio etano en Gaussian

considerando la simetra :
%mem=3700000
#KEYWORDS GO HERE
Ethane
Ch Mu
C
C
1 rCC
H
2 rCH
H
1 rCH
H
1 rCH
H
1 rCH
H
2 rCH
H
2 rCH
Variables:
rCC= 1.5424
rCH= 1.0841
aCCH= 110.79
d4= 180.00
d5= 60.00
d6= 300.00
d7= 240.00
d8= 120.00

1
2
2
2
1
1

aCCH
aCCH
aCCH
aCCH
aCCH
aCCH

3
3
3
3
3

d4
d5
d6
d7
d8

13

El sistema de coordenadas
internas de Mopac:

comandos mopac
Ethane
C
C
H
H
H
H
H
H
0

00000.0000
00001.5424
00001.0841
00001.0841
00001.0841
00001.0841
00001.0841
00001.0841

0
1
1
1
1
1
1
1

00000.0000
00000.0000
00110.7955
00110.7949
00110.7950
00110.7945
00110.7956
00110.7932

0
0
1
1
1
1
1
1

00000.0000
00000.0000
00000.0000
00180.0590
00060.0570
00300.0595
00300.0532
00060.0535

0
0
0
1
1
1
1
1

0
1
2
1
1
1
2
2

0
0
1
2
2
2
1
1

0
0
0
3
3
3
5
6
14

Otro prestigioso programa, el GAMESS, usa

mayormente coordenadas cartesianas
$CONTROL COORD=CART UNITS=ANGS $END
$DATA
ethane
Put symmetry info here
C
6.0
0.00000
0.00000
0.00000
C
6.0
1.54240
0.00000
0.00000
H
1.0
1.92729
1.01347
0.00000
H
1.0
-0.38488 -1.01348
0.00104
H
1.0
-0.38488
0.50587 -0.87820
H
1.0
-0.38487
0.50765
0.87717
H
1.0
1.92729 -0.50680 -0.87766
H
1.0
1.92725 -0.50665
0.87776
$END
15

Formato del protein data bank

(PDB) de Brookhaven
HEADER
COMPND
AUTHOR
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
MASTER
END

PROTEIN
ETHANE
GENERATED BY BABEL 1.05d
1 C1 UNK0
1
0.000
2 C2 UNK0
1
1.542
3 H1 UNK0
1
1.084
4 H2 UNK0
1
1.084
5 H3 UNK0
1
1.084
6 H4 UNK0
1
1.084
7 H5 UNK0
1
1.084
8 H6 UNK0
1
1.084
1
2
2
1
3
0
4
0
5
8
6
7
7
6
8
5
0
0
0
0
0

0.000
0.000
0.000
0.000
110.796
0.000
110.795 180.059
110.795 60.057
110.794 300.060
110.796 300.053
110.793 60.053

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H.M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T.N. Bhat, H.

Weissig, I.N. Shindyalov, P.E. Bourne: The Protein Data Bank.
Nucleic Acids Research, 28 pp. 235-242 (2000).

16

CASO DE LA ESTRUCTURA EN
SOLUCIN DEL AMYLOIDE DE
LA ENFEREMEDAD DE
ALZHEIMER,
[PPTIDO (1-42), formato PDB]

17

1IYT-1.ent
HEADER
TITLE
TITLE
COMPND
COMPND
COMPND
COMPND
COMPND
COMPND
SOURCE
SOURCE
SOURCE
SOURCE
SOURCE
KEYWDS
EXPDTA
AUTHOR
AUTHOR
REVDAT
JRNL
JRNL
JRNL
JRNL
JRNL
JRNL
JRNL
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK

PROTEIN BINDING
06-SEP-02
1IYT
SOLUTION STRUCTURE OF THE ALZHEIMER'S DISEASE AMYLOID BETA2 PEPTIDE (1-42)
MOL_ID: 1;
2 MOLECULE: ALZHEIMER'S DISEASE AMYLOID;
3 CHAIN: A;
4 FRAGMENT: BETA-PEPTIDE;
5 SYNONYM: ALZHEIMER'S DISEASE AMYLOID A4 PROTEIN;
6 ENGINEERED: YES
MOL_ID: 1;
2 SYNTHETIC: YES;
3 OTHER_DETAILS: THE PEPTIDE WAS PREPARED BY SOLID-PHASE
4 SYNTHESIS. THE SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND
5 IN HOMO SAPIENS (HUMAN).
AMYLOID BETA-PEPTIDE, ALZHEIMERS DISEASE, HELIX-KINK-HELIX
NMR, 10 STRUCTURES
O.CRESCENZI,S.TOMASELLI,R.GUERRINI,S.SALVADORI,A.M.D'URSI,
2 P.A.TEMUSSI,D.PICONE
1
11-FEB-03 1IYT
0
AUTH
O.CRESCENZI,S.TOMASELLI,R.GUERRINI,S.SALVADORI,
AUTH 2 A.M.D'URSI,P.A.TEMUSSI,D.PICONE
TITL
SOLUTION STRUCTURE OF THE ALZHEIMER AMYLOID
TITL 2 BETA-PEPTIDE (1-42) IN AN APOLAR MICROENVIRONMENT.
TITL 3 SIMILARITY WITH A VIRUS FUSION DOMAIN.
REF
EUR.J.BIOCHEM.
V. 269 5642 2002
REFN
ASTM EJBCAI IX ISSN 0014-2956
1
2
2 RESOLUTION. NOT APPLICABLE.
3
3 REFINEMENT.
3
PROGRAM
: AMBER 6
3
AUTHORS
: CASE, PEARLMAN ET AL.
3
3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL
3 OF 413 NOE-DERIVED, NON-REDUNDANT RESTRAINTS (130 INTRA3 RESIDUE, 283 INTER-RESIDUE)
4
4 1IYT COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998
100
100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 11-SEP-2002.
100 THE RCSB ID CODE IS RCSB005419.
210
210 EXPERIMENTAL DETAILS
210 EXPERIMENT TYPE
: NMR
1

1IYT-1.ent
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK

210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
210
215
215
215
215
215
215
500
500
500
500
500
500
500
500

TEMPERATURE
PH
IONIC STRENGTH
PRESSURE
SAMPLE CONTENTS

(KELVIN) :
:
:
:
:

NMR EXPERIMENTS CONDUCTED

SPECTROMETER FIELD STRENGTH
SPECTROMETER MODEL
SPECTROMETER MANUFACTURER
STRUCTURE DETERMINATION.
SOFTWARE USED
METHOD USED
CONFORMERS, NUMBER CALCULATED
CONFORMERS, NUMBER SUBMITTED
CONFORMERS, SELECTION CRITERIA

:
:
:
:

300
NULL
NULL
AMBIENT
2MM AMYLOID BETA-PEPTIDE (TFA
PRETREATED); 20% H2O, 80%
HEXAFLUOROISOPROPANOL-D2;
2.5MM AMYLOID BETA-PEPTIDE
(TFA PRETREATED); 20% D2O, 80%
HEXAFLUOROISOPROPANOL-D2
2D NOESY
600 MHZ
DRX
BRUKER

: XWINNMR 1.3, NMRPIPE 1.5,

NMRVIEW 4.0.3, DYANA 1.5
: TORSION ANGLE DYNAMICS AND
RESTRAINED MINIMIZATION
: 20
: 10
: STRUCTURES WITH THE LEAST
RESTRAINT VIOLATIONS

BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL

REMARK: THE STRUCTURE WAS DETERMINED USING STANDARD 2D
HOMONUCLEAR TECHNIQUES
NMR STUDY
THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
THESE RECORDS ARE MEANINGLESS.
GEOMETRY AND STEREOCHEMISTRY
SUBTOPIC: COVALENT BOND LENGTHS
THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
2

1IYT-1.ent
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
DBREF
SEQRES
SEQRES
SEQRES
SEQRES
HELIX
HELIX
CRYST1
ORIGX1
ORIGX2
ORIGX3
SCALE1
SCALE2
SCALE3
MODEL
ATOM

500
500 STANDARD TABLE:
500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),F6.3)
500
500 EXPECTED VALUES: ENGH AND HUBER, 1991
500
500 M RES CSSEQI ATM1
RES CSSEQI ATM2
DEVIATION
500 2 ASP A
1
OD2
ASP A
1
CG
0.116
500 2 ASP A
7
OD2
ASP A
7
CG
0.128
500 2 ASP A 23
OD2
ASP A 23
CG
0.120
500 8 GLU A 11
OE2
GLU A 11
CD
0.116
500 9 ASP A
7
OD2
ASP A
7
CG
0.115
500
500 GEOMETRY AND STEREOCHEMISTRY
500 SUBTOPIC: TORSION ANGLES
500
500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
500
500 STANDARD TABLE:
500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
500
500 M RES CSSEQI
PSI
PHI
500 2 ALA A
2
-63.58
76.34
500 2 PHE A
4
-50.41
77.83
500 5 ALA A
2
-32.83
72.10
600 THIS IS THE FIRST GEOMETRY OF ALL 10 IN THE ORIGINAL 1IYT FILE.
600 LUIS MONTERO (09/02/2004)
1IYT A
1
42 SWS
P05067
A4_HUMAN
672
713
1 A
42 ASP ALA GLU PHE ARG HIS ASP SER GLY TYR GLU VAL HIS
2 A
42 HIS GLN LYS LEU VAL PHE PHE ALA GLU ASP VAL GLY SER
3 A
42 ASN LYS GLY ALA ILE ILE GLY LEU MET VAL GLY GLY VAL
4 A
42 VAL ILE ALA
1
1 ASP A
7 SER A
26 1
20
2
2 ASN A
27 VAL A
40 1
14
1.000
1.000
1.000 90.00 90.00 90.00 P 1
1
1.000000 0.000000 0.000000
0.00000
0.000000 1.000000 0.000000
0.00000
0.000000 0.000000 1.000000
0.00000
1.000000 0.000000 0.000000
0.00000
0.000000 1.000000 0.000000
0.00000
0.000000 0.000000 1.000000
0.00000
1
1 N
ASP A
1
-18.493
4.557 22.977 1.00 0.00
N
3

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46

CA
C
O
CB
CG
OD1
OD2
1H
2H
3H
HA
1HB
2HB
HD2
N
CA
C
O
CB
H
HA
1HB
2HB
3HB
N
CA
C
O
CB
CG
CD
OE1
OE2
H
HA
1HB
2HB
1HG
2HG
HE2
N
CA
C
O
CB

ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
PHE
PHE
PHE
PHE
PHE

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4

-17.779
-17.049
-17.666
-18.738
-19.302
-18.830
-20.201
-17.830
-19.152
-18.976
-17.042
-19.554
-18.193
-20.482
-15.750
-14.939
-13.825
-13.882
-14.398
-15.322
-15.555
-15.230
-13.834
-13.752
-12.827
-11.659
-11.221
-10.225
-10.527
-10.279
-9.124
-8.146
-9.295
-12.840
-11.930
-9.609
-10.784
-11.176
-10.026
-10.115
-11.999
-11.743
-12.131
-11.503
-12.483

4.595
5.927
6.978
4.399
2.986
2.093
2.781
4.666
5.323
3.675
3.790
5.116
4.603
3.586
5.876
7.059
6.704
7.091
7.624
4.974
7.830
7.958
6.869
8.479
5.941
5.574
4.123
3.675
6.587
6.898
7.880
7.798
8.850
5.661
5.598
6.205
7.519
7.334
5.981
8.786
3.375
1.968
1.108
0.092
1.558

21.686
21.534
21.679
20.499
20.392
21.089
19.390
23.731
23.014
23.080
21.685
20.586
19.577
18.952
21.228
20.973
19.989
18.827
22.293
21.098
20.504
22.914
22.841
22.087
20.450
19.654
19.876
19.318
19.895
21.383
21.569
20.834
22.511
21.418
18.602
19.441
19.389
21.818
21.918
23.001
20.657
20.932
19.732
19.449
22.212
4

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

C
C
O
C
C
O
O
H
H
H
H
H
H
H
N
C
C
O
C
H
H
H
H
H
N
C
C
O
C
C
C
O
O
H
H
H
H
H
H
H
N
C
C
O
C

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46

CA
C
O
CB
CG
OD1
OD2
1H
2H
3H
HA
1HB
2HB
HD2
N
CA
C
O
CB
H
HA
1HB
2HB
3HB
N
CA
C
O
CB
CG
CD
OE1
OE2
H
HA
1HB
2HB
1HG
2HG
HE2
N
CA
C
O
CB

ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
PHE
PHE
PHE
PHE
PHE

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4

-17.779
-17.049
-17.666
-18.738
-19.302
-18.830
-20.201
-17.830
-19.152
-18.976
-17.042
-19.554
-18.193
-20.482
-15.750
-14.939
-13.825
-13.882
-14.398
-15.322
-15.555
-15.230
-13.834
-13.752
-12.827
-11.659
-11.221
-10.225
-10.527
-10.279
-9.124
-8.146
-9.295
-12.840
-11.930
-9.609
-10.784
-11.176
-10.026
-10.115
-11.999
-11.743
-12.131
-11.503
-12.483

4.595
5.927
6.978
4.399
2.986
2.093
2.781
4.666
5.323
3.675
3.790
5.116
4.603
3.586
5.876
7.059
6.704
7.091
7.624
4.974
7.830
7.958
6.869
8.479
5.941
5.574
4.123
3.675
6.587
6.898
7.880
7.798
8.850
5.661
5.598
6.205
7.519
7.334
5.981
8.786
3.375
1.968
1.108
0.092
1.558

21.686
21.534
21.679
20.499
20.392
21.089
19.390
23.731
23.014
23.080
21.685
20.586
19.577
18.952
21.228
20.973
19.989
18.827
22.293
21.098
20.504
22.914
22.841
22.087
20.450
19.654
19.876
19.318
19.895
21.383
21.569
20.834
22.511
21.418
18.602
19.441
19.389
21.818
21.918
23.001
20.657
20.932
19.732
19.449
22.212
4

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

C
C
O
C
C
O
O
H
H
H
H
H
H
H
N
C
C
O
C
H
H
H
H
H
N
C
C
O
C
C
C
O
O
H
H
H
H
H
H
H
N
C
C
O
C

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91

CG
CD1
CD2
CE1
CE2
CZ
H
HA
1HB
2HB
HD1
HD2
HE1
HE2
HZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
H
HA
1HB
2HB
1HG
2HG
1HD
2HD
HE
1HH1
2HH1
1HH2
2HH2
N
CA
C
O
CB
CG

PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
HIS
HIS
HIS
HIS
HIS
HIS

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6

-12.105
-12.938
-10.854
-12.510
-10.434
-11.257
-12.813
-10.678
-13.560
-12.235
-13.915
-10.207
-13.150
-9.476
-10.932
-13.177
-13.685
-12.779
-12.306
-15.117
-16.163
-16.283
-17.648
-18.682
-18.528
-19.872
-13.591
-13.690
-15.182
-15.362
-15.914
-17.120
-15.999
-15.604
-17.795
-17.629
-19.297
-19.988
-20.663
-12.568
-11.902
-10.382
-9.644
-12.292
-13.749

2.413
3.469
2.223
4.339
3.085
4.149
3.804
1.835
1.607
0.518
3.609
1.418
5.144
2.929
4.810
1.538
0.870
1.131
0.195
1.339
0.663
-0.837
-1.332
-1.123
-0.375
-1.666
2.401
-0.203
2.420
1.114
0.800
1.153
-1.052
-1.394
-1.893
0.043
-0.210
-2.229
-1.514
2.407
2.823
2.666
3.631
4.270
4.441

23.409
23.831
24.026
24.851
25.053
25.460
21.055
21.090
22.048
22.434
23.394
23.710
25.183
25.530
26.251
19.027
17.839
16.636
15.994
17.543
18.439
18.126
18.353
17.523
16.425
17.798
19.334
18.019
17.673
16.504
19.492
18.255
17.095
18.774
19.180
16.238
15.793
18.628
17.191
16.301
15.070
15.169
14.989
14.739
14.389
5

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

C
C
C
C
C
C
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C
C
N
C
N
N
H
H
H
H
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136

ND1
CD2
CE1
NE2
H
HA
1HB
2HB
HD1
HD2
HE1
HE2
N
CA
C
O
CB
CG
OD1
OD2
H
HA
1HB
2HB
HD2
N
CA
C
O
CB
OG
H
HA
1HB
2HB
HG
N
CA
C
O
H
1HA
2HA
N
CA

HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
SER
SER
SER
SER
SER
SER
SER
SER
SER
SER
SER
GLY
GLY
GLY
GLY
GLY
GLY
GLY
TYR
TYR

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

6
6
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
7
7
7
7
7
7
8
8
8
8
8
8
8
8
8
8
8
9
9
9
9
9
9
9
10
10

-14.260
-14.788
-15.591
-15.932
-12.961
-12.245
-12.036
-11.704
-13.730
-14.728
-16.274
-16.868
-9.921
-8.515
-8.074
-7.204
-8.262
-6.831
-5.916
-6.698
-10.605
-7.929
-8.406
-8.971
-7.476
-8.682
-8.334
-8.387
-7.426
-9.294
-10.609
-9.478
-7.317
-9.230
-9.014
-11.218
-9.500
-9.682
-8.715
-8.589
-10.265
-9.534
-10.700
-8.031
-6.962

4.531
4.555
4.694
4.709
3.126
2.193
4.914
4.595
4.500
4.548
4.809
4.832
1.441
1.094
0.412
0.916
0.208
-0.322
0.459
-1.677
0.706
2.005
0.803
-0.618
-2.155
-0.725
-1.479
-0.583
-0.509
-2.663
-2.211
-1.059
-1.862
-3.096
-3.425
-2.952
0.129
1.039
2.229
2.897
-0.035
0.481
1.422
2.508
3.493

13.108
15.272
13.211
14.514
16.886
14.248
15.582
13.879
12.249
16.350
12.381
14.874
15.430
15.512
14.222
13.521
16.739
16.737
16.499
16.696
15.550
15.616
17.642
16.754
16.982
13.882
12.686
11.446
10.688
12.568
12.845
14.406
12.789
11.567
13.298
12.767
11.260
10.133
10.135
9.112
11.901
9.206
10.121
11.251
11.301
6

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

N
C
C
N
H
H
H
H
H
H
H
H
N
C
C
O
C
C
O
O
H
H
H
H
H
N
C
C
O
C
O
H
H
H
H
H
N
C
C
O
H
H
H
N
C

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181

C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
H
HA
1HB
2HB
HD1
HD2
HE1
HE2
HH
N
CA
C
O
CB
CG
CD
OE1
OE2
H
HA
1HB
2HB
1HG
2HG
HE2
N
CA
C
O
CB
CG1
CG2
H
HA
HB

TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
11
11
11
11
11
11
11
11
11
11
11
11
11
11
11
11
12
12
12
12
12
12
12
12
12
12

-5.652
-4.966
-6.897
-5.820
-4.768
-5.920
-3.856
-5.006
-4.013
-3.152
-8.133
-7.179
-7.861
-6.740
-4.668
-6.711
-3.045
-5.073
-3.399
-5.328
-4.104
-3.960
-2.830
-4.051
-3.883
-2.445
-1.687
-2.038
-5.965
-3.270
-4.973
-3.216
-4.541
-4.146
-1.100
-5.075
-5.085
-4.060
-2.973
-6.496
-7.260
-6.468
-5.963
-4.769
-7.079

2.812
3.236
4.090
5.135
4.892
6.386
5.915
7.408
7.189
8.190
1.924
4.298
4.542
3.296
3.930
6.572
5.725
8.354
9.041
1.723
0.961
0.352
0.161
-0.135
0.434
0.843
0.036
2.043
1.424
1.644
-0.716
-0.806
1.285
-0.342
2.142
0.019
-0.666
-0.066
-0.601
-0.736
0.587
-1.438
0.145
-1.689
-1.342

10.894
9.965
12.715
12.925
13.829
12.290
14.137
12.598
13.568
13.909
12.070
10.603
12.950
13.442
14.310
11.578
14.824
12.082
13.542
11.593
11.432
10.036
9.593
12.505
13.923
14.215
14.741
13.723
12.319
11.575
12.457
12.295
14.096
14.642
13.896
9.369
8.081
7.143
6.991
7.456
7.320
6.090
9.841
8.263
8.134
7

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

C
O
C
C
C
C
C
C
C
O
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C
C
O
O
H
H
H
H
H
H
H
N
C
C
O
C
C
C
H
H
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226

1HG1
2HG1
3HG1
1HG2
2HG2
3HG2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
H
HA
1HB
2HB
HD1
HD2
HE1
HE2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
H
HA
1HB
2HB
HD1
HD2
HE1
HE2
N
CA
C

VAL
VAL
VAL
VAL
VAL
VAL
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
GLN
GLN
GLN

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

12
12
12
12
12
12
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
13
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
14
15
15
15

-8.328
-6.986
-7.074
-5.975
-5.934
-7.488
-4.409
-3.605
-2.238
-1.253
-4.292
-5.525
-6.837
-5.531
-7.627
-6.854
-5.308
-3.466
-4.518
-3.548
-7.150
-4.669
-8.708
-7.188
-2.174
-0.902
0.069
1.256
-1.088
-1.621
-1.437
-2.276
-1.945
-2.471
-3.023
-0.468
-1.733
-0.110
-0.983
-2.557
-1.900
-2.907
-0.438
0.342
0.215

0.384
1.270
1.056
-0.817
-2.385
-1.630
1.048
1.689
2.057
1.890
2.935
2.680
2.899
2.221
2.547
2.139
1.411
1.009
3.547
3.420
3.259
1.983
2.582
1.832
2.535
2.796
1.633
1.873
3.044
4.398
4.970
5.304
6.212
6.432
2.647
3.683
2.283
2.943
4.541
5.187
6.929
7.291
0.391
-0.796
-1.296

7.361
8.121
6.358
5.340
6.166
5.757
6.521
5.504
6.050
5.340
4.986
4.156
4.539
2.868
3.507
2.482
6.762
4.668
5.855
4.357
5.430
2.263
3.492
1.579
7.300
7.959
7.721
7.508
9.465
9.869
11.114
9.080
11.074
9.855
7.836
7.499
9.890
9.937
11.909
8.044
11.879
9.550
7.719
7.432
5.994
8

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
H
H
H
H
H
N
C
C
O
C
C
N
C
C
N
H
H
H
H
H
H
H
H
N
C
C
O
C
C
N
C
C
N
H
H
H
H
H
H
H
H
N
C
C

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271

O
CB
CG
CD
OE1
NE2
H
HA
1HB
2HB
1HG
2HG
1HE2
2HE2
N
CA
C
O
CB
CG
CD
CE
NZ
H
HA
1HB
2HB
1HG
2HG
1HD
2HD
1HE
2HE
1HZ
2HZ
3HZ
N
CA
C
O
CB
CG
CD1
CD2
H

GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

15
15
15
15
15
15
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17

1.246
0.038
1.093
0.699
1.396
-0.428
-1.425
1.376
0.045
-0.958
1.215
2.049
-0.991
-0.715
-0.989
-1.248
-0.330
0.125
-2.758
-3.145
-2.933
-4.168
-3.922
-1.809
-1.017
-3.183
-3.263
-4.201
-2.586
-2.732
-2.080
-4.430
-5.009
-3.664
-3.173
-4.760
-0.024
0.800
2.198
2.727
0.796
-0.465
-0.655
-0.376
-0.228

-1.481
-1.869
-2.981
-4.132
-4.445
-4.774
0.252
-0.492
-1.417
-2.270
-3.373
-2.571
-4.489
-5.536
-1.520
-1.784
-0.961
-1.479
-1.618
-0.697
-1.357
-2.153
-2.865
-1.483
-2.833
-2.606
-1.227
-0.441
0.239
-0.579
-2.029
-2.884
-1.472
-2.206
-3.531
-3.355
0.293
1.123
0.517
0.244
2.584
3.341
4.621
3.739
0.624

5.357
8.477
8.452
9.367
10.325
9.075
7.911
7.493
9.471
8.287
7.443
8.783
8.288
9.670
5.455
4.046
3.137
2.123
3.738
2.567
1.199
0.765
-0.501
6.041
3.873
3.561
4.616
2.667
2.617
0.458
1.239
1.531
0.625
-1.222
-0.377
-0.782
3.486
2.625
2.565
1.487
3.108
2.648
3.472
1.166
4.429
9

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

O
C
C
C
O
N
H
H
H
H
H
H
H
H
N
C
C
O
C
C
C
C
N
H
H
H
H
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C
C
C
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316

HA
1HB
2HB
HG
1HD1
2HD1
3HD1
1HD2
2HD2
3HD2
N
CA
C
O
CB
CG1
CG2
H
HA
HB
1HG1
2HG1
3HG1
1HG2
2HG2
3HG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
H
HA
1HB
2HB
HD1
HD2
HE1
HE2

LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

17
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
18
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19
19

0.390
0.866
1.671
-1.342
-0.756
0.201
-1.558
0.480
-0.274
-1.284
2.757
4.057
4.039
4.854
4.511
5.792
4.755
2.190
4.739
3.723
5.604
6.577
6.130
5.555
3.850
5.046
3.109
2.950
2.859
3.601
1.708
1.234
0.141
1.938
-0.257
1.536
0.439
2.468
3.820
1.915
0.899
-0.395
2.790
-1.102
2.070

1.075
2.595
3.100
2.708
4.378
5.283
5.138
4.396
2.864
4.270
0.245
-0.380
-1.768
-2.060
-0.402
-1.226
1.025
0.359
0.256
-0.851
-2.279
-0.860
-1.145
1.495
1.625
0.995
-2.622
-3.993
-4.060
-4.803
-4.600
-5.899
-5.901
-7.093
-7.094
-8.287
-8.288
-2.280
-4.571
-4.766
-3.878
-4.987
-7.097
-7.097
-9.205

1.624
4.197
2.716
2.790
4.530
3.340
3.146
1.006
0.527
0.875
3.742
3.870
3.225
2.357
5.337
5.529
5.848
4.571
3.329
5.931
5.317
4.867
6.563
5.274
5.757
6.898
3.650
3.182
1.655
1.016
3.845
3.225
2.337
3.469
1.712
2.846
1.968
4.353
3.496
4.903
3.780
2.124
4.134
1.038
3.046
10

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C
C
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C
C
C
C
C
C
H
H
H
H
H
H
H
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361

HZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
H
HA
1HB
2HB
HD1
HD2
HE1
HE2
HZ
N
CA
C
O
CB
H
HA
1HB
2HB
3HB
N
CA
C
O
CB
CG
CD
OE1
OE2
H
HA
1HB
2HB
1HG

PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

19
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
20
21
21
21
21
21
21
21
21
21
21
22
22
22
22
22
22
22
22
22
22
22
22
22
22

0.125
1.946
1.748
3.014
3.489
0.557
-0.069
0.182
-0.914
-0.429
-1.525
-1.286
1.371
1.542
-0.219
0.866
0.844
-1.087
-0.240
-2.171
-1.755
3.575
4.801
5.929
6.729
5.209
3.165
4.592
4.424
5.385
6.133
5.999
6.920
6.676
7.594
6.736
7.876
9.104
8.980
10.300
5.344
7.925
5.820
6.628
8.137

-9.208
-3.292
-3.307
-2.830
-3.461
-2.431
-2.813
-2.055
-3.938
-2.407
-4.288
-3.520
-2.675
-4.338
-2.545
-1.383
-1.201
-4.544
-1.822
-5.153
-3.790
-1.717
-1.192
-2.214
-2.318
0.085
-1.228
-1.001
0.833
-0.138
0.470
-2.972
-4.085
-5.118
-5.523
-4.719
-4.423
-5.281
-6.501
-4.652
-2.792
-3.717
-4.357
-5.800
-3.364

1.495
1.059
-0.379
-1.074
-2.016
-0.776
-2.100
-3.258
-2.169
-4.474
-3.384
-4.537
1.615
-0.659
-0.029
-0.788
-3.222
-1.291
-5.363
-3.436
-5.472
-0.592
-1.160
-1.064
-1.983
-0.424
0.200
-2.221
-0.509
0.630
-0.855
0.032
0.187
-0.899
-1.605
1.580
2.555
2.287
2.261
2.407
0.781
0.023
2.039
1.487
2.530
11

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
N
C
C
O
C
C
C
C
C
C
C
H
H
H
H
H
H
H
H
H
N
C
C
O
C
H
H
H
H
H
N
C
C
O
C
C
C
O
O
H
H
H
H
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406

2HG
HE2
N
CA
C
O
CB
CG
OD1
OD2
H
HA
1HB
2HB
HD2
N
CA
C
O
CB
CG1
CG2
H
HA
HB
1HG1
2HG1
3HG1
1HG2
2HG2
3HG2
N
CA
C
O
H
1HA
2HA
N
CA
C
O
CB
OG
H

GLU
GLU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLY
GLY
GLY
GLY
GLY
GLY
GLY
SER
SER
SER
SER
SER
SER
SER

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

22
22
23
23
23
23
23
23
23
23
23
23
23
23
23
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
24
25
25
25
25
25
25
25
26
26
26
26
26
26
26

7.519
11.004
5.424
5.016
5.446
6.046
3.500
3.074
2.842
2.830
4.752
5.546
3.193
2.984
3.031
5.159
5.574
7.094
7.730
4.844
5.397
3.336
4.642
5.300
4.995
6.388
5.473
4.742
3.152
2.913
2.829
7.667
9.062
9.941
10.753
7.079
9.265
9.272
9.713
10.423
9.845
9.930
10.410
10.872
8.980

-4.683
-5.300
-5.549
-6.579
-6.206
-7.014
-6.791
-8.008
-7.877
-9.142
-5.132
-7.492
-6.899
-5.927
-9.055
-4.968
-4.430
-4.290
-4.705
-3.099
-2.397
-3.338
-4.365
-5.133
-2.441
-1.990
-3.115
-1.577
-4.004
-3.786
-2.390
-3.672
-3.277
-4.497
-4.540
-3.466
-2.532
-2.844
-5.536
-6.794
-7.688
-8.910
-7.484
-6.591
-5.481

3.550
2.333
-1.007
-1.946
-3.363
-4.065
-1.857
-2.662
-3.859
-1.948
-0.373
-1.669
-0.817
-2.274
-1.015
-3.762
-5.047
-5.119
-6.087
-5.300
-6.545
-5.468
-3.129
-5.818
-4.445
-6.342
-7.359
-6.838
-6.310
-4.570
-5.648
-4.093
-4.031
-4.241
-5.164
-3.296
-4.801
-3.052
-3.439
-3.545
-4.643
-4.546
-2.178
-1.179
-2.738
12

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
H
N
C
C
O
C
C
O
O
H
H
H
H
H
N
C
C
O
C
C
C
H
H
H
H
H
H
H
H
H
N
C
C
O
H
H
H
N
C
C
O
C
O
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451

HA
1HB
2HB
HG
N
CA
C
O
CB
CG
OD1
ND2
H
HA
1HB
2HB
1HD2
2HD2
N
CA
C
O
CB
CG
CD
CE
NZ
H
HA
1HB
2HB
1HG
2HG
1HD
2HD
1HE
2HE
1HZ
2HZ
3HZ
N
CA
C
O
H

SER
SER
SER
SER
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLY
GLY
GLY
GLY
GLY

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

26
26
26
26
27
27
27
27
27
27
27
27
27
27
27
27
27
27
28
28
28
28
28
28
28
28
28
28
28
28
28
28
28
28
28
28
28
28
28
28
29
29
29
29
29

11.446 -6.574 -3.835

9.390 -7.793 -1.938
11.045 -8.371 -2.212
11.706 -6.209 -1.464
9.286 -7.087 -5.696
8.762 -7.790 -6.853
8.736 -6.864 -8.074
7.900 -6.999 -8.968
7.380 -8.361 -6.513
6.942 -9.450 -7.481
7.749 -10.014 -8.213
5.652 -9.774 -7.480
9.205 -6.080 -5.695
9.453 -8.596 -7.084
7.403 -8.812 -5.520
6.651 -7.552 -6.511
5.015 -9.309 -6.851
5.337 -10.506 -8.097
9.702 -5.941 -8.144
9.855 -5.015 -9.254
10.034 -5.788 -10.549
9.467 -5.425 -11.570
11.029 -4.044 -9.053
10.597 -2.732 -8.383
11.669 -1.642 -8.571
11.037 -0.337 -9.076
12.058
0.673 -9.405
10.368 -5.904 -7.399
8.930 -4.463 -9.335
11.836 -4.515 -8.491
11.406 -3.795 -10.047
9.664 -2.398 -8.839
10.410 -2.906 -7.321
12.180 -1.467 -7.623
12.413 -1.964 -9.301
10.465 -0.536 -9.984
10.366
0.067 -8.317
12.606
0.890 -8.585
12.665
0.319 -10.131
11.604
1.513 -9.737
10.790 -6.881 -10.480
10.958 -7.825 -11.574
9.625 -8.200 -12.230
9.589 -8.458 -13.430
11.206 -7.076 -9.585
13

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
H
H
H
N
C
C
O
C
C
O
N
H
H
H
H
H
H
N
C
C
O
C
C
C
C
N
H
H
H
H
H
H
H
H
H
H
H
H
H
N
C
C
O
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496

1HA
2HA
N
CA
C
O
CB
H
HA
1HB
2HB
3HB
N
CA
C
O
CB
CG1
CG2
CD1
H
HA
HB
1HG1
2HG1
1HG2
2HG2
3HG2
1HD1
2HD1
3HD1
N
CA
C
O
CB
CG1
CG2
CD1
H
HA
HB
1HG1
2HG1
1HG2

GLY
GLY
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

29
29
30
30
30
30
30
30
30
30
30
30
31
31
31
31
31
31
31
31
31
31
31
31
31
31
31
31
31
31
31
32
32
32
32
32
32
32
32
32
32
32
32
32
32

11.617 -7.387 -12.323

11.423 -8.732 -11.188
8.536 -8.220 -11.451
7.200 -8.500 -11.952
6.466 -7.198 -12.276
5.980 -7.012 -13.392
6.432 -9.342 -10.935
8.613 -7.912 -10.488
7.281 -9.091 -12.859
6.987 -10.256 -10.720
6.298 -8.777 -10.016
5.453 -9.604 -11.334
6.384 -6.280 -11.304
5.631 -5.035 -11.458
6.218 -4.116 -12.544
5.575 -3.164 -12.990
5.351 -4.379 -10.087
4.197 -5.098 -9.356
4.918 -2.916 -10.246
4.550 -6.479 -8.803
6.815 -6.479 -10.407
4.681 -5.332 -11.875
6.251 -4.398 -9.471
3.897 -4.493 -8.504
3.333 -5.188 -10.015
5.754 -2.305 -10.586
4.105 -2.874 -10.967
4.561 -2.499 -9.307
4.663 -7.197 -9.611
5.468 -6.418 -8.221
3.745 -6.821 -8.153
7.410 -4.458 -13.024
8.081 -3.937 -14.206
7.100 -3.523 -15.307
7.286 -2.474 -15.912
9.163 -4.936 -14.686
10.542 -4.293 -14.462
9.002 -5.407 -16.142
11.716 -5.181 -14.884
7.908 -5.145 -12.474
8.585 -3.034 -13.875
9.110 -5.828 -14.063
10.595 -3.355 -15.013
10.647 -4.078 -13.398
8.028 -5.875 -16.285
14

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
H
N
C
C
O
C
H
H
H
H
H
N
C
C
O
C
C
C
C
H
H
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C
C
C
H
H
H
H
H
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541

2HG2
3HG2
1HD1
2HD1
3HD1
N
CA
C
O
H
1HA
2HA
N
CA
C
O
CB
CG
CD1
CD2
H
HA
1HB
2HB
HG
1HD1
2HD1
3HD1
1HD2
2HD2
3HD2
N
CA
C
O
CB
CG
SD
CE
H
HA
1HB
2HB
1HG
2HG

ILE
ILE
ILE
ILE
ILE
GLY
GLY
GLY
GLY
GLY
GLY
GLY
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
MET
MET
MET
MET
MET
MET
MET
MET
MET
MET
MET
MET
MET
MET

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

32
32
32
32
32
33
33
33
33
33
33
33
34
34
34
34
34
34
34
34
34
34
34
34
34
34
34
34
34
34
34
35
35
35
35
35
35
35
35
35
35
35
35
35
35

9.115
9.751
11.600
11.774
12.645
6.048
5.001
4.509
4.512
5.950
5.387
4.159
4.104
3.613
4.734
4.540
2.907
3.481
3.563
2.573
4.260
2.902
1.885
2.856
4.473
2.722
3.536
4.498
1.631
2.352
3.063
5.912
7.083
7.327
7.407
8.287
9.223
8.557
8.687
5.957
6.850
7.945
8.839
10.145
9.464

-4.570
-6.162
-6.180
-5.244
-4.744
-4.311
-3.945
-2.508
-1.697
-5.167
-4.049
-4.626
-2.173
-0.871
0.139
1.250
-0.967
-0.201
1.329
-0.464
-2.775
-0.592
-0.674
-2.016
-0.605
1.699
1.800
1.640
0.071
-1.524
-0.115
-0.262
0.596
1.111
2.315
-0.161
0.790
1.382
3.171
-1.218
1.449
-0.910
-0.662
0.255
1.636

-16.832
-16.377
-14.465
-15.971
-14.516
-15.556
-16.503
-16.291
-17.216
-15.023
-17.518
-16.377
-15.064
-14.697
-14.768
-15.247
-13.332
-12.121
-12.269
-10.910
-14.273
-15.458
-13.509
-13.037
-11.916
-12.856
-11.285
-12.728
-11.033
-10.803
-10.000
-14.307
-14.307
-15.730
-15.961
-13.724
-12.973
-11.381
-11.636
-13.986
-13.670
-13.009
-14.521
-12.749
-13.614
15

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
H
H
H
H
N
C
C
O
H
H
H
N
C
C
O
C
C
C
C
H
H
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C
S
C
H
H
H
H
H
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586

1HE
2HE
3HE
N
CA
C
O
CB
CG1
CG2
H
HA
HB
1HG1
2HG1
3HG1
1HG2
2HG2
3HG2
N
CA
C
O
H
1HA
2HA
N
CA
C
O
H
1HA
2HA
N
CA
C
O
CB
CG1
CG2
H
HA
HB
1HG1
2HG1

MET
MET
MET
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

35
35
35
36
36
36
36
36
36
36
36
36
36
36
36
36
36
36
36
37
37
37
37
37
37
37
38
38
38
38
38
38
38
39
39
39
39
39
39
39
39
39
39
39
39

9.729
8.093
8.303
7.364
7.510
6.291
6.427
7.749
7.783
9.076
7.199
8.401
6.933
6.818
8.553
8.007
9.911
9.108
9.189
5.095
3.828
3.766
3.077
5.058
3.690
3.023
4.491
4.601
5.796
5.837
4.949
3.694
4.722
6.764
7.913
7.521
8.031
9.105
10.159
9.794
6.673
8.221
8.742
9.751
10.494

3.446
3.460
3.675
0.196
0.528
1.332
2.363
-0.745
-0.459
-1.412
-0.771
1.126
-1.423
-0.088
0.281
-1.378
-0.756
-1.628
-2.350
0.883
1.505
2.957
3.772
0.095
1.462
0.948
3.281
4.622
5.386
6.604
2.523
5.190
4.544
4.699
5.344
5.891
6.929
4.368
4.751
4.315
3.689
6.204
3.374
4.654
5.777

-11.790
-12.503
-10.750
-16.698
-18.108
-18.576
-19.240
-18.929
-20.437
-18.536
-16.438
-18.228
-18.716
-20.781
-20.660
-20.978
-18.784
-17.470
-19.080
-18.184
-18.534
-18.067
-18.671
-17.548
-19.615
-18.054
-16.998
-16.455
-17.021
-16.890
-16.500
-16.666
-15.377
-17.639
-18.273
-19.647
-20.063
-18.332
-19.380
-16.962
-17.720
-17.674
-18.586
-20.387
-19.223
16

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
H
H
N
C
C
O
C
C
C
H
H
H
H
H
H
H
H
H
N
C
C
O
H
H
H
N
C
C
O
H
H
H
N
C
C
O
C
C
C
H
H
H
H
H

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631

3HG1
1HG2
2HG2
3HG2
N
CA
C
O
CB
CG1
CG2
H
HA
HB
1HG1
2HG1
3HG1
1HG2
2HG2
3HG2
N
CA
C
O
CB
CG1
CG2
CD1
H
HA
HB
1HG1
2HG1
1HG2
2HG2
3HG2
1HD1
2HD1
3HD1
N
CA
C
O
CB
OXT

VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ALA
ALA
ALA
ALA
ALA
ALA

A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A

39
39
39
39
40
40
40
40
40
40
40
40
40
40
40
40
40
40
40
40
41
41
41
41
41
41
41
41
41
41
41
41
41
41
41
41
41
41
41
42
42
42
42
42
42

11.016
10.312
9.064
10.518
6.654
6.247
5.586
5.836
5.432
4.187
5.026
6.386
7.181
6.075
4.486
3.516
3.661
4.303
5.906
4.573
4.748
4.202
5.081
5.998
2.715
1.923
1.960
1.614
4.635
4.239
2.723
0.969
2.476
2.269
2.112
0.892
2.538
0.928
1.160
4.799
5.507
7.006
7.318
5.219
7.809

4.082
5.255
4.157
3.500
5.184
5.614
7.005
7.799
4.524
4.087
4.974
4.262
5.691
3.648
3.681
4.930
3.308
5.789
5.310
4.139
7.307
8.648
9.342
8.736
8.572
7.544
9.913
6.311
6.642
9.223
8.270
7.952
7.256
10.588
10.383
9.747
5.937
6.575
5.536
10.609
11.384
11.477
11.704
10.817
11.369

-19.298
-16.772
-16.171
-16.945
-20.380
-21.707
-21.701
-22.606
-22.428
-21.655
-23.835
-20.072
-22.251
-22.534
-20.693
-21.508
-22.207
-23.782
-24.383
-24.369
-20.701
-20.486
-19.435
-18.891
-20.076
-20.913
-20.147
-20.066
-19.951
-21.405
-19.035
-21.248
-21.808
-19.353
-21.119
-19.998
-19.632
-19.261
-20.684
-19.131
-18.116
-18.430
-19.620
-16.716
-17.478
17

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00

H
H
H
H
N
C
C
O
C
C
C
H
H
H
H
H
H
H
H
H
N
C
C
O
C
C
C
C
H
H
H
H
H
H
H
H
H
H
H
N
C
C
O
C
O

1IYT-1.ent
ATOM
ATOM
ATOM
ATOM
ATOM
TER
ENDMDL

632 H
633 HA
634 1HB
635 2HB
636 3HB
637

ALA
ALA
ALA
ALA
ALA
ALA

A
A
A
A
A
A

42
42
42
42
42
42

4.062
5.108
5.625
4.143
5.675

11.060
12.398
11.486
10.730
9.834

-19.645
-18.145
-15.957
-16.566
-16.595

18

1.00
1.00
1.00
1.00
1.00

0.00
0.00
0.00
0.00
0.00

H
H
H
H
H