1

REPRESENTACIÓN ESPACIAL

DE MODELOS POLIATÓMICOS

NO

N

N

OO

N

NO

Adenosine

2

¿Qué se representa?

• La modelación molecular se realiza

mediante la representación de las

estructuras moleculares y los cristales en

las computadoras.

• Tales estructuras se definen en términos

de las posiciones relativas de centros o

puntos de referencia característicos de los

componentes del sistema.

3

Relaciones convencionales

Las normas más ampliamente aceptadas pueden resumirse de la siguiente forma:

• Los centros que se fijan en el espacio son los núcleos atómicos incluidos en la molécula o el sistema poliatómico que sea objeto de estudio.

• La posición de cada núcleo se establece de acuerdo con sus coordenadas espaciales en algún sistema de base ortogonal en el espacio tridimensional (ej. cartesianas, esféricas, cilíndricas, internas, etc.).

• Se suelen 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.

4 Interfases gráficas Información Modelo del fitocromo (Pr)

5 Interfases gráficas Información Modelo del fitocromo (Pr)

6 Interfases gráficas Información Modelo del fitocromo (Pr)

7

Formas comunes de

representación

8

Modelos tradicionales del etano

• C2H6, es un modelo de fórmula empírica

basado en la estequiometría.

• H3C-CH3 es un modelo de fórmula

estructural.

• El modelo más cercano a la

representación estructural es el de

“bastones”:

9

Bastones que unen a los centros

enlazados en el etano

10

Bolas unidas por bastones

11

Bolas que llenan todo el espacio

12

El amoniaco (NH3) en cartesianas

sería:

Aquí 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.

13

Las coordenadas internas del

etano serían:

Cada centro i se expresa por las coordenadas:

ri (el vector de distancia que lo separa de cualquier otro centro j),

qi (el ángulo entro los centros i, j, k)

ji (el ángulo espacial entro los centros i, j, k, l).

Los centros de referencia de cualquier átomo deben haberse definido previamente.

14

Formatos comunes para

programas de química

computacional

Existen programas y paquetes de

programas que a través del tiempo

han impuesto formatos de entrada

de las estructuras moleculares a

representar, como la “Z-matrix”

(Mopac y Gaussian), topología

(Gromacs, Amber,…), etc.

15

El sistema de coordenadas

internas de Mopac (Z-matrix) :

Name: etano

MOPAC file

C 00000.0000 0 00000.0000 0 00000.0000 0 0 0 0

C 00001.5317 1 00000.0000 0 00000.0000 0 1 0 0

H 00001.1145 1 00111.0761 1 00000.0000 0 1 2 0

H 00001.1145 1 00111.0761 1 00240.0000 1 1 2 3

H 00001.1145 1 00111.0761 1 00120.0000 1 1 2 3

H 00001.1145 1 00111.0761 1 00060.0001 1 2 1 3

H 00001.1145 1 00111.0761 1 00300.0000 1 2 1 3

H 00001.1145 1 00111.0761 1 00180.0000 1 2 1 3

0

16

Gaussian %mem=3700000

#KEYWORDS GO HERE

Ethane

Ch Mu

C

C 1 r2

H 2 r3 1 a3

H 1 r4 2 a4 3 d4

H 1 r5 2 a5 3 d5

H 1 r6 2 a6 3 d6

H 2 r7 1 a7 3 d7

H 2 r8 1 a8 3 d8

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

17

Gaussian considerando la simetría:

%mem=3700000

#KEYWORDS GO HERE

Ethane

Ch Mu

C

C 1 rCC

H 2 rCH 1 aCCH

H 1 rCH 2 aCCH 3 d4

H 1 rCH 2 aCCH 3 d5

H 1 rCH 2 aCCH 3 d6

H 2 rCH 1 aCCH 3 d7

H 2 rCH 1 aCCH 3 d8

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

18

Otros prestigiosos programas, como el

GAMESS, usan 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

19

Formao del “Protein data bank”

(PDB) de Brookhaven

HEADER PROTEIN

COMPND ETHANE

AUTHOR GENERATED BY BABEL 1.05d

ATOM 1 C1 UNK0 1 0.000 0.000 0.000 1.00 0.00

ATOM 2 C2 UNK0 1 1.542 0.000 0.000 1.00 0.00

ATOM 3 H1 UNK0 1 1.084 110.796 0.000 1.00 0.00

ATOM 4 H2 UNK0 1 1.084 110.795 180.059 1.00 0.00

ATOM 5 H3 UNK0 1 1.084 110.795 60.057 1.00 0.00

ATOM 6 H4 UNK0 1 1.084 110.794 300.060 1.00 0.00

ATOM 7 H5 UNK0 1 1.084 110.796 300.053 1.00 0.00

ATOM 8 H6 UNK0 1 1.084 110.793 60.053 1.00 0.00

CONECT 1 2

CONECT 2 1

CONECT 3 0

CONECT 4 0

CONECT 5 8

CONECT 6 7

CONECT 7 6

CONECT 8 5

MASTER 0 0 0 0 0 0 0 0 8 0 8 0

END

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).

20

CASE OF THE STRUCTURE IN

SOLUTION OF THE

ALZHEIMER’S DISEASE

AMYLOID

[PEPTIDE (1-42), PDB format]

1IYT-1.ent

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

1

1IYT-1.ent

REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM AMYLOID BETA-PEPTIDE (TFA REMARK 210 PRETREATED); 20% H2O, 80% REMARK 210 HEXAFLUOROISOPROPANOL-D2; REMARK 210 2.5MM AMYLOID BETA-PEPTIDE REMARK 210 (TFA PRETREATED); 20% D2O, 80% REMARK 210 HEXAFLUOROISOPROPANOL-D2 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 1.3, NMRPIPE 1.5, REMARK 210 NMRVIEW 4.0.3, DYANA 1.5 REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS AND REMARK 210 RESTRAINED MINIMIZATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).

2

1IYT-1.ent

REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),F6.3) REMARK 500 REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 2 ASP A 1 OD2 ASP A 1 CG 0.116 REMARK 500 2 ASP A 7 OD2 ASP A 7 CG 0.128 REMARK 500 2 ASP A 23 OD2 ASP A 23 CG 0.120 REMARK 500 8 GLU A 11 OE2 GLU A 11 CD 0.116 REMARK 500 9 ASP A 7 OD2 ASP A 7 CG 0.115 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 2 ALA A 2 -63.58 76.34 REMARK 500 2 PHE A 4 -50.41 77.83 REMARK 500 5 ALA A 2 -32.83 72.10 REMARK 600 THIS IS THE FIRST GEOMETRY OF ALL 10 IN THE ORIGINAL 1IYT FILE.REMARK 600 LUIS MONTERO (09/02/2004)DBREF 1IYT A 1 42 SWS P05067 A4_HUMAN 672 713 SEQRES 1 A 42 ASP ALA GLU PHE ARG HIS ASP SER GLY TYR GLU VAL HIS SEQRES 2 A 42 HIS GLN LYS LEU VAL PHE PHE ALA GLU ASP VAL GLY SER SEQRES 3 A 42 ASN LYS GLY ALA ILE ILE GLY LEU MET VAL GLY GLY VAL SEQRES 4 A 42 VAL ILE ALA HELIX 1 1 ASP A 7 SER A 26 1 20 HELIX 2 2 ASN A 27 VAL A 40 1 14 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1 ATOM 1 N ASP A 1 -18.493 4.557 22.977 1.00 0.00 N

3

1IYT-1.ent

ATOM 2 CA ASP A 1 -17.779 4.595 21.686 1.00 0.00 C ATOM 3 C ASP A 1 -17.049 5.927 21.534 1.00 0.00 C ATOM 4 O ASP A 1 -17.666 6.978 21.679 1.00 0.00 O ATOM 5 CB ASP A 1 -18.738 4.399 20.499 1.00 0.00 C ATOM 6 CG ASP A 1 -19.302 2.986 20.392 1.00 0.00 C ATOM 7 OD1 ASP A 1 -18.830 2.093 21.089 1.00 0.00 O ATOM 8 OD2 ASP A 1 -20.201 2.781 19.390 1.00 0.00 O ATOM 9 1H ASP A 1 -17.830 4.666 23.731 1.00 0.00 H ATOM 10 2H ASP A 1 -19.152 5.323 23.014 1.00 0.00 H ATOM 11 3H ASP A 1 -18.976 3.675 23.080 1.00 0.00 H ATOM 12 HA ASP A 1 -17.042 3.790 21.685 1.00 0.00 H ATOM 13 1HB ASP A 1 -19.554 5.116 20.586 1.00 0.00 H ATOM 14 2HB ASP A 1 -18.193 4.603 19.577 1.00 0.00 H ATOM 15 HD2 ASP A 1 -20.482 3.586 18.952 1.00 0.00 H ATOM 16 N ALA A 2 -15.750 5.876 21.228 1.00 0.00 N ATOM 17 CA ALA A 2 -14.939 7.059 20.973 1.00 0.00 C ATOM 18 C ALA A 2 -13.825 6.704 19.989 1.00 0.00 C ATOM 19 O ALA A 2 -13.882 7.091 18.827 1.00 0.00 O ATOM 20 CB ALA A 2 -14.398 7.624 22.293 1.00 0.00 C ATOM 21 H ALA A 2 -15.322 4.974 21.098 1.00 0.00 H ATOM 22 HA ALA A 2 -15.555 7.830 20.504 1.00 0.00 H ATOM 23 1HB ALA A 2 -15.230 7.958 22.914 1.00 0.00 H ATOM 24 2HB ALA A 2 -13.834 6.869 22.841 1.00 0.00 H ATOM 25 3HB ALA A 2 -13.752 8.479 22.087 1.00 0.00 H ATOM 26 N GLU A 3 -12.827 5.941 20.450 1.00 0.00 N ATOM 27 CA GLU A 3 -11.659 5.574 19.654 1.00 0.00 C ATOM 28 C GLU A 3 -11.221 4.123 19.876 1.00 0.00 C ATOM 29 O GLU A 3 -10.225 3.675 19.318 1.00 0.00 O ATOM 30 CB GLU A 3 -10.527 6.587 19.895 1.00 0.00 C ATOM 31 CG GLU A 3 -10.279 6.898 21.383 1.00 0.00 C ATOM 32 CD GLU A 3 -9.124 7.880 21.569 1.00 0.00 C ATOM 33 OE1 GLU A 3 -8.146 7.798 20.834 1.00 0.00 O ATOM 34 OE2 GLU A 3 -9.295 8.850 22.511 1.00 0.00 O ATOM 35 H GLU A 3 -12.840 5.661 21.418 1.00 0.00 H ATOM 36 HA GLU A 3 -11.930 5.598 18.602 1.00 0.00 H ATOM 37 1HB GLU A 3 -9.609 6.205 19.441 1.00 0.00 H ATOM 38 2HB GLU A 3 -10.784 7.519 19.389 1.00 0.00 H ATOM 39 1HG GLU A 3 -11.176 7.334 21.818 1.00 0.00 H ATOM 40 2HG GLU A 3 -10.026 5.981 21.918 1.00 0.00 H ATOM 41 HE2 GLU A 3 -10.115 8.786 23.001 1.00 0.00 H ATOM 42 N PHE A 4 -11.999 3.375 20.657 1.00 0.00 N ATOM 43 CA PHE A 4 -11.743 1.968 20.932 1.00 0.00 C ATOM 44 C PHE A 4 -12.131 1.108 19.732 1.00 0.00 C ATOM 45 O PHE A 4 -11.503 0.092 19.449 1.00 0.00 O ATOM 46 CB PHE A 4 -12.483 1.558 22.212 1.00 0.00 C

4

1IYT-1.ent

ATOM 47 CG PHE A 4 -12.105 2.413 23.409 1.00 0.00 C ATOM 48 CD1 PHE A 4 -12.938 3.469 23.831 1.00 0.00 C ATOM 49 CD2 PHE A 4 -10.854 2.223 24.026 1.00 0.00 C ATOM 50 CE1 PHE A 4 -12.510 4.339 24.851 1.00 0.00 C ATOM 51 CE2 PHE A 4 -10.434 3.085 25.053 1.00 0.00 C ATOM 52 CZ PHE A 4 -11.257 4.149 25.460 1.00 0.00 C ATOM 53 H PHE A 4 -12.813 3.804 21.055 1.00 0.00 H ATOM 54 HA PHE A 4 -10.678 1.835 21.090 1.00 0.00 H ATOM 55 1HB PHE A 4 -13.560 1.607 22.048 1.00 0.00 H ATOM 56 2HB PHE A 4 -12.235 0.518 22.434 1.00 0.00 H ATOM 57 HD1 PHE A 4 -13.915 3.609 23.394 1.00 0.00 H ATOM 58 HD2 PHE A 4 -10.207 1.418 23.710 1.00 0.00 H ATOM 59 HE1 PHE A 4 -13.150 5.144 25.183 1.00 0.00 H ATOM 60 HE2 PHE A 4 -9.476 2.929 25.530 1.00 0.00 H ATOM 61 HZ PHE A 4 -10.932 4.810 26.251 1.00 0.00 H ATOM 62 N ARG A 5 -13.177 1.538 19.027 1.00 0.00 N ATOM 63 CA ARG A 5 -13.685 0.870 17.839 1.00 0.00 C ATOM 64 C ARG A 5 -12.779 1.131 16.636 1.00 0.00 C ATOM 65 O ARG A 5 -12.306 0.195 15.994 1.00 0.00 O ATOM 66 CB ARG A 5 -15.117 1.339 17.543 1.00 0.00 C ATOM 67 CG ARG A 5 -16.163 0.663 18.439 1.00 0.00 C ATOM 68 CD ARG A 5 -16.283 -0.837 18.126 1.00 0.00 C ATOM 69 NE ARG A 5 -17.648 -1.332 18.353 1.00 0.00 N ATOM 70 CZ ARG A 5 -18.682 -1.123 17.523 1.00 0.00 C ATOM 71 NH1 ARG A 5 -18.528 -0.375 16.425 1.00 0.00 N ATOM 72 NH2 ARG A 5 -19.872 -1.666 17.798 1.00 0.00 N ATOM 73 H ARG A 5 -13.591 2.401 19.334 1.00 0.00 H ATOM 74 HA ARG A 5 -13.690 -0.203 18.019 1.00 0.00 H ATOM 75 1HB ARG A 5 -15.182 2.420 17.673 1.00 0.00 H ATOM 76 2HB ARG A 5 -15.362 1.114 16.504 1.00 0.00 H ATOM 77 1HG ARG A 5 -15.914 0.800 19.492 1.00 0.00 H ATOM 78 2HG ARG A 5 -17.120 1.153 18.255 1.00 0.00 H ATOM 79 1HD ARG A 5 -15.999 -1.052 17.095 1.00 0.00 H ATOM 80 2HD ARG A 5 -15.604 -1.394 18.774 1.00 0.00 H ATOM 81 HE ARG A 5 -17.795 -1.893 19.180 1.00 0.00 H ATOM 82 1HH1 ARG A 5 -17.629 0.043 16.238 1.00 0.00 H ATOM 83 2HH1 ARG A 5 -19.297 -0.210 15.793 1.00 0.00 H ATOM 84 1HH2 ARG A 5 -19.988 -2.229 18.628 1.00 0.00 H ATOM 85 2HH2 ARG A 5 -20.663 -1.514 17.191 1.00 0.00 H ATOM 86 N HIS A 6 -12.568 2.407 16.301 1.00 0.00 N ATOM 87 CA HIS A 6 -11.902 2.823 15.070 1.00 0.00 C ATOM 88 C HIS A 6 -10.382 2.666 15.169 1.00 0.00 C ATOM 89 O HIS A 6 -9.644 3.631 14.989 1.00 0.00 O ATOM 90 CB HIS A 6 -12.292 4.270 14.739 1.00 0.00 C ATOM 91 CG HIS A 6 -13.749 4.441 14.389 1.00 0.00 C

5

1IYT-1.ent

ATOM 92 ND1 HIS A 6 -14.260 4.531 13.108 1.00 0.00 N ATOM 93 CD2 HIS A 6 -14.788 4.555 15.272 1.00 0.00 C ATOM 94 CE1 HIS A 6 -15.591 4.694 13.211 1.00 0.00 C ATOM 95 NE2 HIS A 6 -15.932 4.709 14.514 1.00 0.00 N ATOM 96 H HIS A 6 -12.961 3.126 16.886 1.00 0.00 H ATOM 97 HA HIS A 6 -12.245 2.193 14.248 1.00 0.00 H ATOM 98 1HB HIS A 6 -12.036 4.914 15.582 1.00 0.00 H ATOM 99 2HB HIS A 6 -11.704 4.595 13.879 1.00 0.00 H ATOM 100 HD1 HIS A 6 -13.730 4.500 12.249 1.00 0.00 H ATOM 101 HD2 HIS A 6 -14.728 4.548 16.350 1.00 0.00 H ATOM 102 HE1 HIS A 6 -16.274 4.809 12.381 1.00 0.00 H ATOM 103 HE2 HIS A 6 -16.868 4.832 14.874 1.00 0.00 H ATOM 104 N ASP A 7 -9.921 1.441 15.430 1.00 0.00 N ATOM 105 CA ASP A 7 -8.515 1.094 15.512 1.00 0.00 C ATOM 106 C ASP A 7 -8.074 0.412 14.222 1.00 0.00 C ATOM 107 O ASP A 7 -7.204 0.916 13.521 1.00 0.00 O ATOM 108 CB ASP A 7 -8.262 0.208 16.739 1.00 0.00 C ATOM 109 CG ASP A 7 -6.831 -0.322 16.737 1.00 0.00 C ATOM 110 OD1 ASP A 7 -5.916 0.459 16.499 1.00 0.00 O ATOM 111 OD2 ASP A 7 -6.698 -1.677 16.696 1.00 0.00 O ATOM 112 H ASP A 7 -10.605 0.706 15.550 1.00 0.00 H ATOM 113 HA ASP A 7 -7.929 2.005 15.616 1.00 0.00 H ATOM 114 1HB ASP A 7 -8.406 0.803 17.642 1.00 0.00 H ATOM 115 2HB ASP A 7 -8.971 -0.618 16.754 1.00 0.00 H ATOM 116 HD2 ASP A 7 -7.476 -2.155 16.982 1.00 0.00 H ATOM 117 N SER A 8 -8.682 -0.725 13.882 1.00 0.00 N ATOM 118 CA SER A 8 -8.334 -1.479 12.686 1.00 0.00 C ATOM 119 C SER A 8 -8.387 -0.583 11.446 1.00 0.00 C ATOM 120 O SER A 8 -7.426 -0.509 10.688 1.00 0.00 O ATOM 121 CB SER A 8 -9.294 -2.663 12.568 1.00 0.00 C ATOM 122 OG SER A 8 -10.609 -2.211 12.845 1.00 0.00 O ATOM 123 H SER A 8 -9.478 -1.059 14.406 1.00 0.00 H ATOM 124 HA SER A 8 -7.317 -1.862 12.789 1.00 0.00 H ATOM 125 1HB SER A 8 -9.230 -3.096 11.567 1.00 0.00 H ATOM 126 2HB SER A 8 -9.014 -3.425 13.298 1.00 0.00 H ATOM 127 HG SER A 8 -11.218 -2.952 12.767 1.00 0.00 H ATOM 128 N GLY A 9 -9.500 0.129 11.260 1.00 0.00 N ATOM 129 CA GLY A 9 -9.682 1.039 10.133 1.00 0.00 C ATOM 130 C GLY A 9 -8.715 2.229 10.135 1.00 0.00 C ATOM 131 O GLY A 9 -8.589 2.897 9.112 1.00 0.00 O ATOM 132 H GLY A 9 -10.265 -0.035 11.901 1.00 0.00 H ATOM 133 1HA GLY A 9 -9.534 0.481 9.206 1.00 0.00 H ATOM 134 2HA GLY A 9 -10.700 1.422 10.121 1.00 0.00 H ATOM 135 N TYR A 10 -8.031 2.508 11.251 1.00 0.00 N ATOM 136 CA TYR A 10 -6.962 3.493 11.301 1.00 0.00 C

6

1IYT-1.ent

ATOM 137 C TYR A 10 -5.652 2.812 10.894 1.00 0.00 C ATOM 138 O TYR A 10 -4.966 3.236 9.965 1.00 0.00 O ATOM 139 CB TYR A 10 -6.897 4.090 12.715 1.00 0.00 C ATOM 140 CG TYR A 10 -5.820 5.135 12.925 1.00 0.00 C ATOM 141 CD1 TYR A 10 -4.768 4.892 13.829 1.00 0.00 C ATOM 142 CD2 TYR A 10 -5.920 6.386 12.290 1.00 0.00 C ATOM 143 CE1 TYR A 10 -3.856 5.915 14.137 1.00 0.00 C ATOM 144 CE2 TYR A 10 -5.006 7.408 12.598 1.00 0.00 C ATOM 145 CZ TYR A 10 -4.013 7.189 13.568 1.00 0.00 C ATOM 146 OH TYR A 10 -3.152 8.190 13.909 1.00 0.00 O ATOM 147 H TYR A 10 -8.133 1.924 12.070 1.00 0.00 H ATOM 148 HA TYR A 10 -7.179 4.298 10.603 1.00 0.00 H ATOM 149 1HB TYR A 10 -7.861 4.542 12.950 1.00 0.00 H ATOM 150 2HB TYR A 10 -6.740 3.296 13.442 1.00 0.00 H ATOM 151 HD1 TYR A 10 -4.668 3.930 14.310 1.00 0.00 H ATOM 152 HD2 TYR A 10 -6.711 6.572 11.578 1.00 0.00 H ATOM 153 HE1 TYR A 10 -3.045 5.725 14.824 1.00 0.00 H ATOM 154 HE2 TYR A 10 -5.073 8.354 12.082 1.00 0.00 H ATOM 155 HH TYR A 10 -3.399 9.041 13.542 1.00 0.00 H ATOM 156 N GLU A 11 -5.328 1.723 11.593 1.00 0.00 N ATOM 157 CA GLU A 11 -4.104 0.961 11.432 1.00 0.00 C ATOM 158 C GLU A 11 -3.960 0.352 10.036 1.00 0.00 C ATOM 159 O GLU A 11 -2.830 0.161 9.593 1.00 0.00 O ATOM 160 CB GLU A 11 -4.051 -0.135 12.505 1.00 0.00 C ATOM 161 CG GLU A 11 -3.883 0.434 13.923 1.00 0.00 C ATOM 162 CD GLU A 11 -2.445 0.843 14.215 1.00 0.00 C ATOM 163 OE1 GLU A 11 -1.687 0.036 14.741 1.00 0.00 O ATOM 164 OE2 GLU A 11 -2.038 2.043 13.723 1.00 0.00 O ATOM 165 H GLU A 11 -5.965 1.424 12.319 1.00 0.00 H ATOM 166 HA GLU A 11 -3.270 1.644 11.575 1.00 0.00 H ATOM 167 1HB GLU A 11 -4.973 -0.716 12.457 1.00 0.00 H ATOM 168 2HB GLU A 11 -3.216 -0.806 12.295 1.00 0.00 H ATOM 169 1HG GLU A 11 -4.541 1.285 14.096 1.00 0.00 H ATOM 170 2HG GLU A 11 -4.146 -0.342 14.642 1.00 0.00 H ATOM 171 HE2 GLU A 11 -1.100 2.142 13.896 1.00 0.00 H ATOM 172 N VAL A 12 -5.075 0.019 9.369 1.00 0.00 N ATOM 173 CA VAL A 12 -5.085 -0.666 8.081 1.00 0.00 C ATOM 174 C VAL A 12 -4.060 -0.066 7.143 1.00 0.00 C ATOM 175 O VAL A 12 -2.973 -0.601 6.991 1.00 0.00 O ATOM 176 CB VAL A 12 -6.496 -0.736 7.456 1.00 0.00 C ATOM 177 CG1 VAL A 12 -7.260 0.587 7.320 1.00 0.00 C ATOM 178 CG2 VAL A 12 -6.468 -1.438 6.090 1.00 0.00 C ATOM 179 H VAL A 12 -5.963 0.145 9.841 1.00 0.00 H ATOM 180 HA VAL A 12 -4.769 -1.689 8.263 1.00 0.00 H ATOM 181 HB VAL A 12 -7.079 -1.342 8.134 1.00 0.00 H

7

1IYT-1.ent

ATOM 182 1HG1 VAL A 12 -8.328 0.384 7.361 1.00 0.00 H ATOM 183 2HG1 VAL A 12 -6.986 1.270 8.121 1.00 0.00 H ATOM 184 3HG1 VAL A 12 -7.074 1.056 6.358 1.00 0.00 H ATOM 185 1HG2 VAL A 12 -5.975 -0.817 5.340 1.00 0.00 H ATOM 186 2HG2 VAL A 12 -5.934 -2.385 6.166 1.00 0.00 H ATOM 187 3HG2 VAL A 12 -7.488 -1.630 5.757 1.00 0.00 H ATOM 188 N HIS A 13 -4.409 1.048 6.521 1.00 0.00 N ATOM 189 CA HIS A 13 -3.605 1.689 5.504 1.00 0.00 C ATOM 190 C HIS A 13 -2.238 2.057 6.050 1.00 0.00 C ATOM 191 O HIS A 13 -1.253 1.890 5.340 1.00 0.00 O ATOM 192 CB HIS A 13 -4.292 2.935 4.986 1.00 0.00 C ATOM 193 CG HIS A 13 -5.525 2.680 4.156 1.00 0.00 C ATOM 194 ND1 HIS A 13 -6.837 2.899 4.539 1.00 0.00 N ATOM 195 CD2 HIS A 13 -5.531 2.221 2.868 1.00 0.00 C ATOM 196 CE1 HIS A 13 -7.627 2.547 3.507 1.00 0.00 C ATOM 197 NE2 HIS A 13 -6.854 2.139 2.482 1.00 0.00 N ATOM 198 H HIS A 13 -5.308 1.411 6.762 1.00 0.00 H ATOM 199 HA HIS A 13 -3.466 1.009 4.668 1.00 0.00 H ATOM 200 1HB HIS A 13 -4.518 3.547 5.855 1.00 0.00 H ATOM 201 2HB HIS A 13 -3.548 3.420 4.357 1.00 0.00 H ATOM 202 HD1 HIS A 13 -7.150 3.259 5.430 1.00 0.00 H ATOM 203 HD2 HIS A 13 -4.669 1.983 2.263 1.00 0.00 H ATOM 204 HE1 HIS A 13 -8.708 2.582 3.492 1.00 0.00 H ATOM 205 HE2 HIS A 13 -7.188 1.832 1.579 1.00 0.00 H ATOM 206 N HIS A 14 -2.174 2.535 7.300 1.00 0.00 N ATOM 207 CA HIS A 14 -0.902 2.796 7.959 1.00 0.00 C ATOM 208 C HIS A 14 0.069 1.633 7.721 1.00 0.00 C ATOM 209 O HIS A 14 1.256 1.873 7.508 1.00 0.00 O ATOM 210 CB HIS A 14 -1.088 3.044 9.465 1.00 0.00 C ATOM 211 CG HIS A 14 -1.621 4.398 9.869 1.00 0.00 C ATOM 212 ND1 HIS A 14 -1.437 4.970 11.114 1.00 0.00 N ATOM 213 CD2 HIS A 14 -2.276 5.304 9.080 1.00 0.00 C ATOM 214 CE1 HIS A 14 -1.945 6.212 11.074 1.00 0.00 C ATOM 215 NE2 HIS A 14 -2.471 6.432 9.855 1.00 0.00 N ATOM 216 H HIS A 14 -3.023 2.647 7.836 1.00 0.00 H ATOM 217 HA HIS A 14 -0.468 3.683 7.499 1.00 0.00 H ATOM 218 1HB HIS A 14 -1.733 2.283 9.890 1.00 0.00 H ATOM 219 2HB HIS A 14 -0.110 2.943 9.937 1.00 0.00 H ATOM 220 HD1 HIS A 14 -0.983 4.541 11.909 1.00 0.00 H ATOM 221 HD2 HIS A 14 -2.557 5.187 8.044 1.00 0.00 H ATOM 222 HE1 HIS A 14 -1.900 6.929 11.879 1.00 0.00 H ATOM 223 HE2 HIS A 14 -2.907 7.291 9.550 1.00 0.00 H ATOM 224 N GLN A 15 -0.438 0.391 7.719 1.00 0.00 N ATOM 225 CA GLN A 15 0.342 -0.796 7.432 1.00 0.00 C ATOM 226 C GLN A 15 0.215 -1.296 5.994 1.00 0.00 C

8

1IYT-1.ent

ATOM 227 O GLN A 15 1.246 -1.481 5.357 1.00 0.00 O ATOM 228 CB GLN A 15 0.038 -1.869 8.477 1.00 0.00 C ATOM 229 CG GLN A 15 1.093 -2.981 8.452 1.00 0.00 C ATOM 230 CD GLN A 15 0.699 -4.132 9.367 1.00 0.00 C ATOM 231 OE1 GLN A 15 1.396 -4.445 10.325 1.00 0.00 O ATOM 232 NE2 GLN A 15 -0.428 -4.774 9.075 1.00 0.00 N ATOM 233 H GLN A 15 -1.425 0.252 7.911 1.00 0.00 H ATOM 234 HA GLN A 15 1.376 -0.492 7.493 1.00 0.00 H ATOM 235 1HB GLN A 15 0.045 -1.417 9.471 1.00 0.00 H ATOM 236 2HB GLN A 15 -0.958 -2.270 8.287 1.00 0.00 H ATOM 237 1HG GLN A 15 1.215 -3.373 7.443 1.00 0.00 H ATOM 238 2HG GLN A 15 2.049 -2.571 8.783 1.00 0.00 H ATOM 239 1HE2 GLN A 15 -0.991 -4.489 8.288 1.00 0.00 H ATOM 240 2HE2 GLN A 15 -0.715 -5.536 9.670 1.00 0.00 H ATOM 241 N LYS A 16 -0.989 -1.520 5.455 1.00 0.00 N ATOM 242 CA LYS A 16 -1.248 -1.784 4.046 1.00 0.00 C ATOM 243 C LYS A 16 -0.330 -0.961 3.137 1.00 0.00 C ATOM 244 O LYS A 16 0.125 -1.479 2.123 1.00 0.00 O ATOM 245 CB LYS A 16 -2.758 -1.618 3.738 1.00 0.00 C ATOM 246 CG LYS A 16 -3.145 -0.697 2.567 1.00 0.00 C ATOM 247 CD LYS A 16 -2.933 -1.357 1.199 1.00 0.00 C ATOM 248 CE LYS A 16 -4.168 -2.153 0.765 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.922 -2.865 -0.501 1.00 0.00 N ATOM 250 H LYS A 16 -1.809 -1.483 6.041 1.00 0.00 H ATOM 251 HA LYS A 16 -1.017 -2.833 3.873 1.00 0.00 H ATOM 252 1HB LYS A 16 -3.183 -2.606 3.561 1.00 0.00 H ATOM 253 2HB LYS A 16 -3.263 -1.227 4.616 1.00 0.00 H ATOM 254 1HG LYS A 16 -4.201 -0.441 2.667 1.00 0.00 H ATOM 255 2HG LYS A 16 -2.586 0.239 2.617 1.00 0.00 H ATOM 256 1HD LYS A 16 -2.732 -0.579 0.458 1.00 0.00 H ATOM 257 2HD LYS A 16 -2.080 -2.029 1.239 1.00 0.00 H ATOM 258 1HE LYS A 16 -4.430 -2.884 1.531 1.00 0.00 H ATOM 259 2HE LYS A 16 -5.009 -1.472 0.625 1.00 0.00 H ATOM 260 1HZ LYS A 16 -3.664 -2.206 -1.222 1.00 0.00 H ATOM 261 2HZ LYS A 16 -3.173 -3.531 -0.377 1.00 0.00 H ATOM 262 3HZ LYS A 16 -4.760 -3.355 -0.782 1.00 0.00 H ATOM 263 N LEU A 17 -0.024 0.293 3.486 1.00 0.00 N ATOM 264 CA LEU A 17 0.800 1.123 2.625 1.00 0.00 C ATOM 265 C LEU A 17 2.198 0.517 2.565 1.00 0.00 C ATOM 266 O LEU A 17 2.727 0.244 1.487 1.00 0.00 O ATOM 267 CB LEU A 17 0.796 2.584 3.108 1.00 0.00 C ATOM 268 CG LEU A 17 -0.465 3.341 2.648 1.00 0.00 C ATOM 269 CD1 LEU A 17 -0.655 4.621 3.472 1.00 0.00 C ATOM 270 CD2 LEU A 17 -0.376 3.739 1.166 1.00 0.00 C ATOM 271 H LEU A 17 -0.228 0.624 4.429 1.00 0.00 H

9

1IYT-1.ent

ATOM 272 HA LEU A 17 0.390 1.075 1.624 1.00 0.00 H ATOM 273 1HB LEU A 17 0.866 2.595 4.197 1.00 0.00 H ATOM 274 2HB LEU A 17 1.671 3.100 2.716 1.00 0.00 H ATOM 275 HG LEU A 17 -1.342 2.708 2.790 1.00 0.00 H ATOM 276 1HD1 LEU A 17 -0.756 4.378 4.530 1.00 0.00 H ATOM 277 2HD1 LEU A 17 0.201 5.283 3.340 1.00 0.00 H ATOM 278 3HD1 LEU A 17 -1.558 5.138 3.146 1.00 0.00 H ATOM 279 1HD2 LEU A 17 0.480 4.396 1.006 1.00 0.00 H ATOM 280 2HD2 LEU A 17 -0.274 2.864 0.527 1.00 0.00 H ATOM 281 3HD2 LEU A 17 -1.284 4.270 0.875 1.00 0.00 H ATOM 282 N VAL A 18 2.757 0.245 3.742 1.00 0.00 N ATOM 283 CA VAL A 18 4.057 -0.380 3.870 1.00 0.00 C ATOM 284 C VAL A 18 4.039 -1.768 3.225 1.00 0.00 C ATOM 285 O VAL A 18 4.854 -2.060 2.357 1.00 0.00 O ATOM 286 CB VAL A 18 4.511 -0.402 5.337 1.00 0.00 C ATOM 287 CG1 VAL A 18 5.792 -1.226 5.529 1.00 0.00 C ATOM 288 CG2 VAL A 18 4.755 1.025 5.848 1.00 0.00 C ATOM 289 H VAL A 18 2.190 0.359 4.571 1.00 0.00 H ATOM 290 HA VAL A 18 4.739 0.256 3.329 1.00 0.00 H ATOM 291 HB VAL A 18 3.723 -0.851 5.931 1.00 0.00 H ATOM 292 1HG1 VAL A 18 5.604 -2.279 5.317 1.00 0.00 H ATOM 293 2HG1 VAL A 18 6.577 -0.860 4.867 1.00 0.00 H ATOM 294 3HG1 VAL A 18 6.130 -1.145 6.563 1.00 0.00 H ATOM 295 1HG2 VAL A 18 5.555 1.495 5.274 1.00 0.00 H ATOM 296 2HG2 VAL A 18 3.850 1.625 5.757 1.00 0.00 H ATOM 297 3HG2 VAL A 18 5.046 0.995 6.898 1.00 0.00 H ATOM 298 N PHE A 19 3.109 -2.622 3.650 1.00 0.00 N ATOM 299 CA PHE A 19 2.950 -3.993 3.182 1.00 0.00 C ATOM 300 C PHE A 19 2.859 -4.060 1.655 1.00 0.00 C ATOM 301 O PHE A 19 3.601 -4.803 1.016 1.00 0.00 O ATOM 302 CB PHE A 19 1.708 -4.600 3.845 1.00 0.00 C ATOM 303 CG PHE A 19 1.234 -5.899 3.225 1.00 0.00 C ATOM 304 CD1 PHE A 19 0.141 -5.901 2.337 1.00 0.00 C ATOM 305 CD2 PHE A 19 1.938 -7.093 3.469 1.00 0.00 C ATOM 306 CE1 PHE A 19 -0.257 -7.094 1.712 1.00 0.00 C ATOM 307 CE2 PHE A 19 1.536 -8.287 2.846 1.00 0.00 C ATOM 308 CZ PHE A 19 0.439 -8.288 1.968 1.00 0.00 C ATOM 309 H PHE A 19 2.468 -2.280 4.353 1.00 0.00 H ATOM 310 HA PHE A 19 3.820 -4.571 3.496 1.00 0.00 H ATOM 311 1HB PHE A 19 1.915 -4.766 4.903 1.00 0.00 H ATOM 312 2HB PHE A 19 0.899 -3.878 3.780 1.00 0.00 H ATOM 313 HD1 PHE A 19 -0.395 -4.987 2.124 1.00 0.00 H ATOM 314 HD2 PHE A 19 2.790 -7.097 4.134 1.00 0.00 H ATOM 315 HE1 PHE A 19 -1.102 -7.097 1.038 1.00 0.00 H ATOM 316 HE2 PHE A 19 2.070 -9.205 3.046 1.00 0.00 H

10

1IYT-1.ent

ATOM 317 HZ PHE A 19 0.125 -9.208 1.495 1.00 0.00 H ATOM 318 N PHE A 20 1.946 -3.292 1.059 1.00 0.00 N ATOM 319 CA PHE A 20 1.748 -3.307 -0.379 1.00 0.00 C ATOM 320 C PHE A 20 3.014 -2.830 -1.074 1.00 0.00 C ATOM 321 O PHE A 20 3.489 -3.461 -2.016 1.00 0.00 O ATOM 322 CB PHE A 20 0.557 -2.431 -0.776 1.00 0.00 C ATOM 323 CG PHE A 20 -0.069 -2.813 -2.100 1.00 0.00 C ATOM 324 CD1 PHE A 20 0.182 -2.055 -3.258 1.00 0.00 C ATOM 325 CD2 PHE A 20 -0.914 -3.938 -2.169 1.00 0.00 C ATOM 326 CE1 PHE A 20 -0.429 -2.407 -4.474 1.00 0.00 C ATOM 327 CE2 PHE A 20 -1.525 -4.288 -3.384 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.286 -3.520 -4.537 1.00 0.00 C ATOM 329 H PHE A 20 1.371 -2.675 1.615 1.00 0.00 H ATOM 330 HA PHE A 20 1.542 -4.338 -0.659 1.00 0.00 H ATOM 331 1HB PHE A 20 -0.219 -2.545 -0.029 1.00 0.00 H ATOM 332 2HB PHE A 20 0.866 -1.383 -0.788 1.00 0.00 H ATOM 333 HD1 PHE A 20 0.844 -1.201 -3.222 1.00 0.00 H ATOM 334 HD2 PHE A 20 -1.087 -4.544 -1.291 1.00 0.00 H ATOM 335 HE1 PHE A 20 -0.240 -1.822 -5.363 1.00 0.00 H ATOM 336 HE2 PHE A 20 -2.171 -5.153 -3.436 1.00 0.00 H ATOM 337 HZ PHE A 20 -1.755 -3.790 -5.472 1.00 0.00 H ATOM 338 N ALA A 21 3.575 -1.717 -0.592 1.00 0.00 N ATOM 339 CA ALA A 21 4.801 -1.192 -1.160 1.00 0.00 C ATOM 340 C ALA A 21 5.929 -2.214 -1.064 1.00 0.00 C ATOM 341 O ALA A 21 6.729 -2.318 -1.983 1.00 0.00 O ATOM 342 CB ALA A 21 5.209 0.085 -0.424 1.00 0.00 C ATOM 343 H ALA A 21 3.165 -1.228 0.200 1.00 0.00 H ATOM 344 HA ALA A 21 4.592 -1.001 -2.221 1.00 0.00 H ATOM 345 1HB ALA A 21 4.424 0.833 -0.509 1.00 0.00 H ATOM 346 2HB ALA A 21 5.385 -0.138 0.630 1.00 0.00 H ATOM 347 3HB ALA A 21 6.133 0.470 -0.855 1.00 0.00 H ATOM 348 N GLU A 22 5.999 -2.972 0.032 1.00 0.00 N ATOM 349 CA GLU A 22 6.920 -4.085 0.187 1.00 0.00 C ATOM 350 C GLU A 22 6.676 -5.118 -0.899 1.00 0.00 C ATOM 351 O GLU A 22 7.594 -5.523 -1.605 1.00 0.00 O ATOM 352 CB GLU A 22 6.736 -4.719 1.580 1.00 0.00 C ATOM 353 CG GLU A 22 7.876 -4.423 2.555 1.00 0.00 C ATOM 354 CD GLU A 22 9.104 -5.281 2.287 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.980 -6.501 2.261 1.00 0.00 O ATOM 356 OE2 GLU A 22 10.300 -4.652 2.407 1.00 0.00 O ATOM 357 H GLU A 22 5.344 -2.792 0.781 1.00 0.00 H ATOM 358 HA GLU A 22 7.925 -3.717 0.023 1.00 0.00 H ATOM 359 1HB GLU A 22 5.820 -4.357 2.039 1.00 0.00 H ATOM 360 2HB GLU A 22 6.628 -5.800 1.487 1.00 0.00 H ATOM 361 1HG GLU A 22 8.137 -3.364 2.530 1.00 0.00 H

11

1IYT-1.ent

ATOM 362 2HG GLU A 22 7.519 -4.683 3.550 1.00 0.00 H ATOM 363 HE2 GLU A 22 11.004 -5.300 2.333 1.00 0.00 H ATOM 364 N ASP A 23 5.424 -5.549 -1.007 1.00 0.00 N ATOM 365 CA ASP A 23 5.016 -6.579 -1.946 1.00 0.00 C ATOM 366 C ASP A 23 5.446 -6.206 -3.363 1.00 0.00 C ATOM 367 O ASP A 23 6.046 -7.014 -4.065 1.00 0.00 O ATOM 368 CB ASP A 23 3.500 -6.791 -1.857 1.00 0.00 C ATOM 369 CG ASP A 23 3.074 -8.008 -2.662 1.00 0.00 C ATOM 370 OD1 ASP A 23 2.842 -7.877 -3.859 1.00 0.00 O ATOM 371 OD2 ASP A 23 2.830 -9.142 -1.948 1.00 0.00 O ATOM 372 H ASP A 23 4.752 -5.132 -0.373 1.00 0.00 H ATOM 373 HA ASP A 23 5.546 -7.492 -1.669 1.00 0.00 H ATOM 374 1HB ASP A 23 3.193 -6.899 -0.817 1.00 0.00 H ATOM 375 2HB ASP A 23 2.984 -5.927 -2.274 1.00 0.00 H ATOM 376 HD2 ASP A 23 3.031 -9.055 -1.015 1.00 0.00 H ATOM 377 N VAL A 24 5.159 -4.968 -3.762 1.00 0.00 N ATOM 378 CA VAL A 24 5.574 -4.430 -5.047 1.00 0.00 C ATOM 379 C VAL A 24 7.094 -4.290 -5.119 1.00 0.00 C ATOM 380 O VAL A 24 7.730 -4.705 -6.087 1.00 0.00 O ATOM 381 CB VAL A 24 4.844 -3.099 -5.300 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.397 -2.397 -6.545 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.336 -3.338 -5.468 1.00 0.00 C ATOM 384 H VAL A 24 4.642 -4.365 -3.129 1.00 0.00 H ATOM 385 HA VAL A 24 5.300 -5.133 -5.818 1.00 0.00 H ATOM 386 HB VAL A 24 4.995 -2.441 -4.445 1.00 0.00 H ATOM 387 1HG1 VAL A 24 6.388 -1.990 -6.342 1.00 0.00 H ATOM 388 2HG1 VAL A 24 5.473 -3.115 -7.359 1.00 0.00 H ATOM 389 3HG1 VAL A 24 4.742 -1.577 -6.838 1.00 0.00 H ATOM 390 1HG2 VAL A 24 3.152 -4.004 -6.310 1.00 0.00 H ATOM 391 2HG2 VAL A 24 2.913 -3.786 -4.570 1.00 0.00 H ATOM 392 3HG2 VAL A 24 2.829 -2.390 -5.648 1.00 0.00 H ATOM 393 N GLY A 25 7.667 -3.672 -4.093 1.00 0.00 N ATOM 394 CA GLY A 25 9.062 -3.277 -4.031 1.00 0.00 C ATOM 395 C GLY A 25 9.941 -4.497 -4.241 1.00 0.00 C ATOM 396 O GLY A 25 10.753 -4.540 -5.164 1.00 0.00 O ATOM 397 H GLY A 25 7.079 -3.466 -3.296 1.00 0.00 H ATOM 398 1HA GLY A 25 9.265 -2.532 -4.801 1.00 0.00 H ATOM 399 2HA GLY A 25 9.272 -2.844 -3.052 1.00 0.00 H ATOM 400 N SER A 26 9.713 -5.536 -3.439 1.00 0.00 N ATOM 401 CA SER A 26 10.423 -6.794 -3.545 1.00 0.00 C ATOM 402 C SER A 26 9.845 -7.688 -4.643 1.00 0.00 C ATOM 403 O SER A 26 9.930 -8.910 -4.546 1.00 0.00 O ATOM 404 CB SER A 26 10.410 -7.484 -2.178 1.00 0.00 C ATOM 405 OG SER A 26 10.872 -6.591 -1.179 1.00 0.00 O ATOM 406 H SER A 26 8.980 -5.481 -2.738 1.00 0.00 H

12

1IYT-1.ent

ATOM 407 HA SER A 26 11.446 -6.574 -3.835 1.00 0.00 H ATOM 408 1HB SER A 26 9.390 -7.793 -1.938 1.00 0.00 H ATOM 409 2HB SER A 26 11.045 -8.371 -2.212 1.00 0.00 H ATOM 410 HG SER A 26 11.706 -6.209 -1.464 1.00 0.00 H ATOM 411 N ASN A 27 9.286 -7.087 -5.696 1.00 0.00 N ATOM 412 CA ASN A 27 8.762 -7.790 -6.853 1.00 0.00 C ATOM 413 C ASN A 27 8.736 -6.864 -8.074 1.00 0.00 C ATOM 414 O ASN A 27 7.900 -6.999 -8.968 1.00 0.00 O ATOM 415 CB ASN A 27 7.380 -8.361 -6.513 1.00 0.00 C ATOM 416 CG ASN A 27 6.942 -9.450 -7.481 1.00 0.00 C ATOM 417 OD1 ASN A 27 7.749 -10.014 -8.213 1.00 0.00 O ATOM 418 ND2 ASN A 27 5.652 -9.774 -7.480 1.00 0.00 N ATOM 419 H ASN A 27 9.205 -6.080 -5.695 1.00 0.00 H ATOM 420 HA ASN A 27 9.453 -8.596 -7.084 1.00 0.00 H ATOM 421 1HB ASN A 27 7.403 -8.812 -5.520 1.00 0.00 H ATOM 422 2HB ASN A 27 6.651 -7.552 -6.511 1.00 0.00 H ATOM 423 1HD2 ASN A 27 5.015 -9.309 -6.851 1.00 0.00 H ATOM 424 2HD2 ASN A 27 5.337 -10.506 -8.097 1.00 0.00 H ATOM 425 N LYS A 28 9.702 -5.941 -8.144 1.00 0.00 N ATOM 426 CA LYS A 28 9.855 -5.015 -9.254 1.00 0.00 C ATOM 427 C LYS A 28 10.034 -5.788 -10.549 1.00 0.00 C ATOM 428 O LYS A 28 9.467 -5.425 -11.570 1.00 0.00 O ATOM 429 CB LYS A 28 11.029 -4.044 -9.053 1.00 0.00 C ATOM 430 CG LYS A 28 10.597 -2.732 -8.383 1.00 0.00 C ATOM 431 CD LYS A 28 11.669 -1.642 -8.571 1.00 0.00 C ATOM 432 CE LYS A 28 11.037 -0.337 -9.076 1.00 0.00 C ATOM 433 NZ LYS A 28 12.058 0.673 -9.405 1.00 0.00 N ATOM 434 H LYS A 28 10.368 -5.904 -7.399 1.00 0.00 H ATOM 435 HA LYS A 28 8.930 -4.463 -9.335 1.00 0.00 H ATOM 436 1HB LYS A 28 11.836 -4.515 -8.491 1.00 0.00 H ATOM 437 2HB LYS A 28 11.406 -3.795 -10.047 1.00 0.00 H ATOM 438 1HG LYS A 28 9.664 -2.398 -8.839 1.00 0.00 H ATOM 439 2HG LYS A 28 10.410 -2.906 -7.321 1.00 0.00 H ATOM 440 1HD LYS A 28 12.180 -1.467 -7.623 1.00 0.00 H ATOM 441 2HD LYS A 28 12.413 -1.964 -9.301 1.00 0.00 H ATOM 442 1HE LYS A 28 10.465 -0.536 -9.984 1.00 0.00 H ATOM 443 2HE LYS A 28 10.366 0.067 -8.317 1.00 0.00 H ATOM 444 1HZ LYS A 28 12.606 0.890 -8.585 1.00 0.00 H ATOM 445 2HZ LYS A 28 12.665 0.319 -10.131 1.00 0.00 H ATOM 446 3HZ LYS A 28 11.604 1.513 -9.737 1.00 0.00 H ATOM 447 N GLY A 29 10.790 -6.881 -10.480 1.00 0.00 N ATOM 448 CA GLY A 29 10.958 -7.825 -11.574 1.00 0.00 C ATOM 449 C GLY A 29 9.625 -8.200 -12.230 1.00 0.00 C ATOM 450 O GLY A 29 9.589 -8.458 -13.430 1.00 0.00 O ATOM 451 H GLY A 29 11.206 -7.076 -9.585 1.00 0.00 H

13

1IYT-1.ent

ATOM 452 1HA GLY A 29 11.617 -7.387 -12.323 1.00 0.00 H ATOM 453 2HA GLY A 29 11.423 -8.732 -11.188 1.00 0.00 H ATOM 454 N ALA A 30 8.536 -8.220 -11.451 1.00 0.00 N ATOM 455 CA ALA A 30 7.200 -8.500 -11.952 1.00 0.00 C ATOM 456 C ALA A 30 6.466 -7.198 -12.276 1.00 0.00 C ATOM 457 O ALA A 30 5.980 -7.012 -13.392 1.00 0.00 O ATOM 458 CB ALA A 30 6.432 -9.342 -10.935 1.00 0.00 C ATOM 459 H ALA A 30 8.613 -7.912 -10.488 1.00 0.00 H ATOM 460 HA ALA A 30 7.281 -9.091 -12.859 1.00 0.00 H ATOM 461 1HB ALA A 30 6.987 -10.256 -10.720 1.00 0.00 H ATOM 462 2HB ALA A 30 6.298 -8.777 -10.016 1.00 0.00 H ATOM 463 3HB ALA A 30 5.453 -9.604 -11.334 1.00 0.00 H ATOM 464 N ILE A 31 6.384 -6.280 -11.304 1.00 0.00 N ATOM 465 CA ILE A 31 5.631 -5.035 -11.458 1.00 0.00 C ATOM 466 C ILE A 31 6.218 -4.116 -12.544 1.00 0.00 C ATOM 467 O ILE A 31 5.575 -3.164 -12.990 1.00 0.00 O ATOM 468 CB ILE A 31 5.351 -4.379 -10.087 1.00 0.00 C ATOM 469 CG1 ILE A 31 4.197 -5.098 -9.356 1.00 0.00 C ATOM 470 CG2 ILE A 31 4.918 -2.916 -10.246 1.00 0.00 C ATOM 471 CD1 ILE A 31 4.550 -6.479 -8.803 1.00 0.00 C ATOM 472 H ILE A 31 6.815 -6.479 -10.407 1.00 0.00 H ATOM 473 HA ILE A 31 4.681 -5.332 -11.875 1.00 0.00 H ATOM 474 HB ILE A 31 6.251 -4.398 -9.471 1.00 0.00 H ATOM 475 1HG1 ILE A 31 3.897 -4.493 -8.504 1.00 0.00 H ATOM 476 2HG1 ILE A 31 3.333 -5.188 -10.015 1.00 0.00 H ATOM 477 1HG2 ILE A 31 5.754 -2.305 -10.586 1.00 0.00 H ATOM 478 2HG2 ILE A 31 4.105 -2.874 -10.967 1.00 0.00 H ATOM 479 3HG2 ILE A 31 4.561 -2.499 -9.307 1.00 0.00 H ATOM 480 1HD1 ILE A 31 4.663 -7.197 -9.611 1.00 0.00 H ATOM 481 2HD1 ILE A 31 5.468 -6.418 -8.221 1.00 0.00 H ATOM 482 3HD1 ILE A 31 3.745 -6.821 -8.153 1.00 0.00 H ATOM 483 N ILE A 32 7.410 -4.458 -13.024 1.00 0.00 N ATOM 484 CA ILE A 32 8.081 -3.937 -14.206 1.00 0.00 C ATOM 485 C ILE A 32 7.100 -3.523 -15.307 1.00 0.00 C ATOM 486 O ILE A 32 7.286 -2.474 -15.912 1.00 0.00 O ATOM 487 CB ILE A 32 9.163 -4.936 -14.686 1.00 0.00 C ATOM 488 CG1 ILE A 32 10.542 -4.293 -14.462 1.00 0.00 C ATOM 489 CG2 ILE A 32 9.002 -5.407 -16.142 1.00 0.00 C ATOM 490 CD1 ILE A 32 11.716 -5.181 -14.884 1.00 0.00 C ATOM 491 H ILE A 32 7.908 -5.145 -12.474 1.00 0.00 H ATOM 492 HA ILE A 32 8.585 -3.034 -13.875 1.00 0.00 H ATOM 493 HB ILE A 32 9.110 -5.828 -14.063 1.00 0.00 H ATOM 494 1HG1 ILE A 32 10.595 -3.355 -15.013 1.00 0.00 H ATOM 495 2HG1 ILE A 32 10.647 -4.078 -13.398 1.00 0.00 H ATOM 496 1HG2 ILE A 32 8.028 -5.875 -16.285 1.00 0.00 H

14

1IYT-1.ent

ATOM 497 2HG2 ILE A 32 9.115 -4.570 -16.832 1.00 0.00 H ATOM 498 3HG2 ILE A 32 9.751 -6.162 -16.377 1.00 0.00 H ATOM 499 1HD1 ILE A 32 11.600 -6.180 -14.465 1.00 0.00 H ATOM 500 2HD1 ILE A 32 11.774 -5.244 -15.971 1.00 0.00 H ATOM 501 3HD1 ILE A 32 12.645 -4.744 -14.516 1.00 0.00 H ATOM 502 N GLY A 33 6.048 -4.311 -15.556 1.00 0.00 N ATOM 503 CA GLY A 33 5.001 -3.945 -16.503 1.00 0.00 C ATOM 504 C GLY A 33 4.509 -2.508 -16.291 1.00 0.00 C ATOM 505 O GLY A 33 4.512 -1.697 -17.216 1.00 0.00 O ATOM 506 H GLY A 33 5.950 -5.167 -15.023 1.00 0.00 H ATOM 507 1HA GLY A 33 5.387 -4.049 -17.518 1.00 0.00 H ATOM 508 2HA GLY A 33 4.159 -4.626 -16.377 1.00 0.00 H ATOM 509 N LEU A 34 4.104 -2.173 -15.064 1.00 0.00 N ATOM 510 CA LEU A 34 3.613 -0.871 -14.697 1.00 0.00 C ATOM 511 C LEU A 34 4.734 0.139 -14.768 1.00 0.00 C ATOM 512 O LEU A 34 4.540 1.250 -15.247 1.00 0.00 O ATOM 513 CB LEU A 34 2.907 -0.967 -13.332 1.00 0.00 C ATOM 514 CG LEU A 34 3.481 -0.201 -12.121 1.00 0.00 C ATOM 515 CD1 LEU A 34 3.563 1.329 -12.269 1.00 0.00 C ATOM 516 CD2 LEU A 34 2.573 -0.464 -10.910 1.00 0.00 C ATOM 517 H LEU A 34 4.260 -2.775 -14.273 1.00 0.00 H ATOM 518 HA LEU A 34 2.902 -0.592 -15.458 1.00 0.00 H ATOM 519 1HB LEU A 34 1.885 -0.674 -13.509 1.00 0.00 H ATOM 520 2HB LEU A 34 2.856 -2.016 -13.037 1.00 0.00 H ATOM 521 HG LEU A 34 4.473 -0.605 -11.916 1.00 0.00 H ATOM 522 1HD1 LEU A 34 2.722 1.699 -12.856 1.00 0.00 H ATOM 523 2HD1 LEU A 34 3.536 1.800 -11.285 1.00 0.00 H ATOM 524 3HD1 LEU A 34 4.498 1.640 -12.728 1.00 0.00 H ATOM 525 1HD2 LEU A 34 1.631 0.071 -11.033 1.00 0.00 H ATOM 526 2HD2 LEU A 34 2.352 -1.524 -10.803 1.00 0.00 H ATOM 527 3HD2 LEU A 34 3.063 -0.115 -10.000 1.00 0.00 H ATOM 528 N MET A 35 5.912 -0.262 -14.307 1.00 0.00 N ATOM 529 CA MET A 35 7.083 0.596 -14.307 1.00 0.00 C ATOM 530 C MET A 35 7.327 1.111 -15.730 1.00 0.00 C ATOM 531 O MET A 35 7.407 2.315 -15.961 1.00 0.00 O ATOM 532 CB MET A 35 8.287 -0.161 -13.724 1.00 0.00 C ATOM 533 CG MET A 35 9.223 0.790 -12.973 1.00 0.00 C ATOM 534 SD MET A 35 8.557 1.382 -11.381 1.00 0.00 S ATOM 535 CE MET A 35 8.687 3.171 -11.636 1.00 0.00 C ATOM 536 H MET A 35 5.957 -1.218 -13.986 1.00 0.00 H ATOM 537 HA MET A 35 6.850 1.449 -13.670 1.00 0.00 H ATOM 538 1HB MET A 35 7.945 -0.910 -13.009 1.00 0.00 H ATOM 539 2HB MET A 35 8.839 -0.662 -14.521 1.00 0.00 H ATOM 540 1HG MET A 35 10.145 0.255 -12.749 1.00 0.00 H ATOM 541 2HG MET A 35 9.464 1.636 -13.614 1.00 0.00 H

15

1IYT-1.ent

ATOM 542 1HE MET A 35 9.729 3.446 -11.790 1.00 0.00 H ATOM 543 2HE MET A 35 8.093 3.460 -12.503 1.00 0.00 H ATOM 544 3HE MET A 35 8.303 3.675 -10.750 1.00 0.00 H ATOM 545 N VAL A 36 7.364 0.196 -16.698 1.00 0.00 N ATOM 546 CA VAL A 36 7.510 0.528 -18.108 1.00 0.00 C ATOM 547 C VAL A 36 6.291 1.332 -18.576 1.00 0.00 C ATOM 548 O VAL A 36 6.427 2.363 -19.240 1.00 0.00 O ATOM 549 CB VAL A 36 7.749 -0.745 -18.929 1.00 0.00 C ATOM 550 CG1 VAL A 36 7.783 -0.459 -20.437 1.00 0.00 C ATOM 551 CG2 VAL A 36 9.076 -1.412 -18.536 1.00 0.00 C ATOM 552 H VAL A 36 7.199 -0.771 -16.438 1.00 0.00 H ATOM 553 HA VAL A 36 8.401 1.126 -18.228 1.00 0.00 H ATOM 554 HB VAL A 36 6.933 -1.423 -18.716 1.00 0.00 H ATOM 555 1HG1 VAL A 36 6.818 -0.088 -20.781 1.00 0.00 H ATOM 556 2HG1 VAL A 36 8.553 0.281 -20.660 1.00 0.00 H ATOM 557 3HG1 VAL A 36 8.007 -1.378 -20.978 1.00 0.00 H ATOM 558 1HG2 VAL A 36 9.911 -0.756 -18.784 1.00 0.00 H ATOM 559 2HG2 VAL A 36 9.108 -1.628 -17.470 1.00 0.00 H ATOM 560 3HG2 VAL A 36 9.189 -2.350 -19.080 1.00 0.00 H ATOM 561 N GLY A 37 5.095 0.883 -18.184 1.00 0.00 N ATOM 562 CA GLY A 37 3.828 1.505 -18.534 1.00 0.00 C ATOM 563 C GLY A 37 3.766 2.957 -18.067 1.00 0.00 C ATOM 564 O GLY A 37 3.077 3.772 -18.671 1.00 0.00 O ATOM 565 H GLY A 37 5.058 0.095 -17.548 1.00 0.00 H ATOM 566 1HA GLY A 37 3.690 1.462 -19.615 1.00 0.00 H ATOM 567 2HA GLY A 37 3.023 0.948 -18.054 1.00 0.00 H ATOM 568 N GLY A 38 4.491 3.281 -16.998 1.00 0.00 N ATOM 569 CA GLY A 38 4.601 4.622 -16.455 1.00 0.00 C ATOM 570 C GLY A 38 5.796 5.386 -17.021 1.00 0.00 C ATOM 571 O GLY A 38 5.837 6.604 -16.890 1.00 0.00 O ATOM 572 H GLY A 38 4.949 2.523 -16.500 1.00 0.00 H ATOM 573 1HA GLY A 38 3.694 5.190 -16.666 1.00 0.00 H ATOM 574 2HA GLY A 38 4.722 4.544 -15.377 1.00 0.00 H ATOM 575 N VAL A 39 6.764 4.699 -17.639 1.00 0.00 N ATOM 576 CA VAL A 39 7.913 5.344 -18.273 1.00 0.00 C ATOM 577 C VAL A 39 7.521 5.891 -19.647 1.00 0.00 C ATOM 578 O VAL A 39 8.031 6.929 -20.063 1.00 0.00 O ATOM 579 CB VAL A 39 9.105 4.368 -18.332 1.00 0.00 C ATOM 580 CG1 VAL A 39 10.159 4.751 -19.380 1.00 0.00 C ATOM 581 CG2 VAL A 39 9.794 4.315 -16.962 1.00 0.00 C ATOM 582 H VAL A 39 6.673 3.689 -17.720 1.00 0.00 H ATOM 583 HA VAL A 39 8.221 6.204 -17.674 1.00 0.00 H ATOM 584 HB VAL A 39 8.742 3.374 -18.586 1.00 0.00 H ATOM 585 1HG1 VAL A 39 9.751 4.654 -20.387 1.00 0.00 H ATOM 586 2HG1 VAL A 39 10.494 5.777 -19.223 1.00 0.00 H

16

1IYT-1.ent

ATOM 587 3HG1 VAL A 39 11.016 4.082 -19.298 1.00 0.00 H ATOM 588 1HG2 VAL A 39 10.312 5.255 -16.772 1.00 0.00 H ATOM 589 2HG2 VAL A 39 9.064 4.157 -16.171 1.00 0.00 H ATOM 590 3HG2 VAL A 39 10.518 3.500 -16.945 1.00 0.00 H ATOM 591 N VAL A 40 6.654 5.184 -20.380 1.00 0.00 N ATOM 592 CA VAL A 40 6.247 5.614 -21.707 1.00 0.00 C ATOM 593 C VAL A 40 5.586 7.005 -21.701 1.00 0.00 C ATOM 594 O VAL A 40 5.836 7.799 -22.606 1.00 0.00 O ATOM 595 CB VAL A 40 5.432 4.524 -22.428 1.00 0.00 C ATOM 596 CG1 VAL A 40 4.187 4.087 -21.655 1.00 0.00 C ATOM 597 CG2 VAL A 40 5.026 4.974 -23.835 1.00 0.00 C ATOM 598 H VAL A 40 6.386 4.262 -20.072 1.00 0.00 H ATOM 599 HA VAL A 40 7.181 5.691 -22.251 1.00 0.00 H ATOM 600 HB VAL A 40 6.075 3.648 -22.534 1.00 0.00 H ATOM 601 1HG1 VAL A 40 4.486 3.681 -20.693 1.00 0.00 H ATOM 602 2HG1 VAL A 40 3.516 4.930 -21.508 1.00 0.00 H ATOM 603 3HG1 VAL A 40 3.661 3.308 -22.207 1.00 0.00 H ATOM 604 1HG2 VAL A 40 4.303 5.789 -23.782 1.00 0.00 H ATOM 605 2HG2 VAL A 40 5.906 5.310 -24.383 1.00 0.00 H ATOM 606 3HG2 VAL A 40 4.573 4.139 -24.369 1.00 0.00 H ATOM 607 N ILE A 41 4.748 7.307 -20.701 1.00 0.00 N ATOM 608 CA ILE A 41 4.202 8.648 -20.486 1.00 0.00 C ATOM 609 C ILE A 41 5.081 9.342 -19.435 1.00 0.00 C ATOM 610 O ILE A 41 5.998 8.736 -18.891 1.00 0.00 O ATOM 611 CB ILE A 41 2.715 8.572 -20.076 1.00 0.00 C ATOM 612 CG1 ILE A 41 1.923 7.544 -20.913 1.00 0.00 C ATOM 613 CG2 ILE A 41 1.960 9.913 -20.147 1.00 0.00 C ATOM 614 CD1 ILE A 41 1.614 6.311 -20.066 1.00 0.00 C ATOM 615 H ILE A 41 4.635 6.642 -19.951 1.00 0.00 H ATOM 616 HA ILE A 41 4.239 9.223 -21.405 1.00 0.00 H ATOM 617 HB ILE A 41 2.723 8.270 -19.035 1.00 0.00 H ATOM 618 1HG1 ILE A 41 0.969 7.952 -21.248 1.00 0.00 H ATOM 619 2HG1 ILE A 41 2.476 7.256 -21.808 1.00 0.00 H ATOM 620 1HG2 ILE A 41 2.269 10.588 -19.353 1.00 0.00 H ATOM 621 2HG2 ILE A 41 2.112 10.383 -21.119 1.00 0.00 H ATOM 622 3HG2 ILE A 41 0.892 9.747 -19.998 1.00 0.00 H ATOM 623 1HD1 ILE A 41 2.538 5.937 -19.632 1.00 0.00 H ATOM 624 2HD1 ILE A 41 0.928 6.575 -19.261 1.00 0.00 H ATOM 625 3HD1 ILE A 41 1.160 5.536 -20.684 1.00 0.00 H ATOM 626 N ALA A 42 4.799 10.609 -19.131 1.00 0.00 N ATOM 627 CA ALA A 42 5.507 11.384 -18.116 1.00 0.00 C ATOM 628 C ALA A 42 7.006 11.477 -18.430 1.00 0.00 C ATOM 629 O ALA A 42 7.318 11.704 -19.620 1.00 0.00 O ATOM 630 CB ALA A 42 5.219 10.817 -16.716 1.00 0.00 C ATOM 631 OXT ALA A 42 7.809 11.369 -17.478 1.00 0.00 O

17

1IYT-1.ent

ATOM 632 H ALA A 42 4.062 11.060 -19.645 1.00 0.00 H ATOM 633 HA ALA A 42 5.108 12.398 -18.145 1.00 0.00 H ATOM 634 1HB ALA A 42 5.625 11.486 -15.957 1.00 0.00 H ATOM 635 2HB ALA A 42 4.143 10.730 -16.566 1.00 0.00 H ATOM 636 3HB ALA A 42 5.675 9.834 -16.595 1.00 0.00 H TER 637 ALA A 42 ENDMDL

18