1G1Y PDB

<html><head><meta http-equiv="Content-Type" content="text/html; charset=ISO-8859
-1"></head><body><pre style="word-wrap: break-word; white-space: pre-wrap;">HEAD
ER
HYDROLASE
16-OCT-00 1G1Y
TITLE
CRYSTAL STRUCTURE OF ALPHA-AMYLASE II (TVAII) FROM
TITLE
2 THERMOACTINOMYCES VULGARIS R-47 AND BETA-CYCLODEXTRIN
TITLE
3 COMPLEX
COMPND
MOL_ID: 1;
COMPND 2 MOLECULE: ALPHA-AMYLASE II;
COMPND 3 CHAIN: A, B;
COMPND 4 SYNONYM: NEOPULLULANASE, TVAII;
COMPND 5 EC: 3.2.1.135;
COMPND 6 ENGINEERED: YES;
COMPND 7 MUTATION: YES
SOURCE
MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: THERMOACTINOMYCES VULGARIS;
SOURCE 3 ORGANISM_TAXID: 2026;
SOURCE 4 STRAIN: R-47;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS
HYDROLASE
EXPDTA
X-RAY DIFFRACTION
AUTHOR
S.KONDO,A.OHTAKI,T.TONOZUKA,Y.SAKANO,S.KAMITORI
REVDAT 2 24-FEB-09 1G1Y
1
VERSN
REVDAT 1 14-MAR-01 1G1Y
0
JRNL
AUTH S.KONDO,A.OHTAKI,T.TONOZUKA,Y.SAKANO,S.KAMITORI
JRNL
TITL STUDIES ON THE HYDROLYZING MECHANISM FOR
JRNL
TITL 2 CYCLODEXTRINS OF THERMOACTINOMYCES VULGARIS R-47
JRNL
TITL 3 ALPHA-AMYLASE 2 (TVAII). X-RAY STRUCTURE OF THE
JRNL
TITL 4 MUTANT E354A COMPLEXED WITH BETA-CYCLODEXTRIN, AND
JRNL
TITL 5 KINETIC ANALYSES ON CYCLODEXTRINS.
JRNL
REF
J.BIOCHEM.(TOKYO)
V. 129 423 2001
JRNL
REFN
ISSN 0021-924X
JRNL
PMID 11226882
REMARK 1
REMARK 2
REMARK 2 RESOLUTION.
3.00 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM
: X-PLOR 3.851
REMARK 3 AUTHORS
: BRUNGER
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.00
REMARK 3 DATA CUTOFF
(SIGMA(F)) : 2.000
REMARK 3 DATA CUTOFF HIGH
(ABS(F)) : NULL
REMARK 3 DATA CUTOFF LOW
(ABS(F)) : NULL
REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL
REMARK 3 NUMBER OF REFLECTIONS
: 26440
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD
: NULL
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE
(WORKING SET) : 0.191
REMARK 3 FREE R VALUE
: 0.260
REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT
: 2683
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
REMARK
REMARK
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REMARK
REMARK
REMARK
REMARK
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
FIT IN THE HIGHEST RESOLUTION BIN.

TOTAL NUMBER OF BINS USED
BIN RESOLUTION RANGE HIGH
(A)
BIN RESOLUTION RANGE LOW
(A)
BIN COMPLETENESS (WORKING+TEST) (%)
REFLECTIONS IN BIN
(WORKING SET)
BIN R VALUE
(WORKING SET)
BIN FREE R VALUE
BIN FREE R VALUE TEST SET SIZE (%)
BIN FREE R VALUE TEST SET COUNT
ESTIMATED ERROR OF BIN FREE R VALUE
:
:
:
:
:
:
:
:
:
:
NULL
3.00
3.13
88.00
NULL
0.2860
0.3730
NULL
323
NULL
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.

PROTEIN ATOMS
: 9544
NUCLEIC ACID ATOMS
: 0
HETEROGEN ATOMS
: 154
SOLVENT ATOMS
: 523
B VALUES.
FROM WILSON PLOT
(A**2) : NULL
MEAN B VALUE
(OVERALL, A**2) : 23.30
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) : NULL
B22 (A**2) : NULL
B33 (A**2) : NULL
B12 (A**2) : NULL
B13 (A**2) : NULL
B23 (A**2) : NULL
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT
ESD FROM SIGMAA
LOW RESOLUTION CUTOFF
(A) : NULL
(A) : NULL
(A) : NULL
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.

ESD FROM C-V LUZZATI PLOT
(A) : NULL
ESD FROM C-V SIGMAA
(A) : NULL
RMS DEVIATIONS FROM IDEAL VALUES.
BOND LENGTHS
(A)
BOND ANGLES
(DEGREES)
DIHEDRAL ANGLES
(DEGREES)
IMPROPER ANGLES
(DEGREES)
:
:
:
:
0.014
3.00
NULL
NULL
ISOTROPIC THERMAL MODEL : NULL

ISOTROPIC THERMAL FACTOR RESTRAINTS.
RMS
SIGMA
MAIN-CHAIN BOND
(A**2) : NULL ; NULL
MAIN-CHAIN ANGLE
SIDE-CHAIN BOND
SIDE-CHAIN ANGLE
NCS MODEL : NULL
NCS RESTRAINTS.
GROUP 1 POSITIONAL
GROUP 1 B-FACTOR
PARAMETER FILE 1 : NULL
RMS SIGMA/WEIGHT
(A) : NULL ; NULL
REMARK
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REMARK
REMARK
3
3
3
4
4
100
100
100
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
REMARK
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REMARK
REMARK
REMARK
REMARK
REMARK
200
200
200
200
200
200
200
200
200
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
200
200
200
200
200
200
200
280
TOPOLOGY FILE 1
: NULL
OTHER REFINEMENT REMARKS: NULL

1G1Y COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-NOV-00.
THE RCSB ID CODE IS RCSB012132.
EXPERIMENTAL DETAILS
EXPERIMENT TYPE
DATE OF DATA COLLECTION
TEMPERATURE
(KELVIN)
PH
NUMBER OF CRYSTALS USED
SYNCHROTRON
RADIATION SOURCE
BEAMLINE
X-RAY GENERATOR MODEL
MONOCHROMATIC OR LAUE
WAVELENGTH OR RANGE
MONOCHROMATOR
OPTICS
:
:
:
:
:
(Y/N) :
:
:
:
(M/L) :
(A) :
:
:
X-RAY DIFFRACTION
NULL
100
6.1
1
Y
SPRING-8
BL41XU
NULL
M
1.0
NULL
NULL
DETECTOR TYPE
:
DETECTOR MANUFACTURER
:
INTENSITY-INTEGRATION SOFTWARE :
DATA SCALING SOFTWARE
:
CCD
MARRESEARCH
MOSFLM
CCP4 (SCALA)
NUMBER OF UNIQUE REFLECTIONS

RESOLUTION RANGE HIGH
(A)
RESOLUTION RANGE LOW
(A)
REJECTION CRITERIA (SIGMA(I))
29483
3.000
40.000
NULL
OVERALL.
COMPLETENESS FOR RANGE
DATA REDUNDANCY
R MERGE
R SYM
<I/SIGMA(I)> FOR THE
:
:
:
:
(%) : 97.8
: 3.500
(I) : 0.09300
(I) : NULL
DATA SET : 5.3000
IN THE HIGHEST RESOLUTION SHELL.

HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.00
HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.11
COMPLETENESS FOR SHELL
(%) : 98.4
DATA REDUNDANCY IN SHELL
: 3.30
R MERGE FOR SHELL
(I) : 0.17300
R SYM FOR SHELL
(I) : NULL
<I/SIGMA(I)> FOR SHELL
: 3.500
DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
SOFTWARE USED: X-PLOR
STARTING MODEL: NULL
REMARK: NULL
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
280
280
280
280
280
280
290
290
290
290
290
290
290
290
290
290
290
290
REMARK 290
REMARK
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REMARK
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REMARK
REMARK
REMARK
REMARK
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
300
300
300
300
300
300
350
350
350
350
350
350
350
350
350
350
350
350
350
350
CRYSTAL
SOLVENT CONTENT, VS (%): 55.14
MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.74
CRYSTALLIZATION CONDITIONS: MES, PEG6000, CALCIUM CHLORIDE, PH
6.1, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 284K
CRYSTALLOGRAPHIC SYMMETRY
SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
SYMOP
NNNMMM
1555
2555
3555
4555
SYMMETRY
OPERATOR
X,Y,Z
-X+1/2,-Y,Z+1/2
-X,Y+1/2,-Z+1/2
X+1/2,-Y+1/2,-Z
WHERE NNN -> OPERATOR NUMBER

MMM -> TRANSLATION VECTOR
CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
RELATED MOLECULES.
SMTRY1 1 1.000000 0.000000 0.000000
0.00000
SMTRY2 1 0.000000 1.000000 0.000000
0.00000
SMTRY3 1 0.000000 0.000000 1.000000
0.00000
SMTRY1 2 -1.000000 0.000000 0.000000
55.56000
SMTRY2 2 0.000000 -1.000000 0.000000
0.00000
SMTRY3 2 0.000000 0.000000 1.000000
56.63500
SMTRY1 3 -1.000000 0.000000 0.000000
0.00000
SMTRY2 3 0.000000 1.000000 0.000000
58.83000
SMTRY3 3 0.000000 0.000000 -1.000000
56.63500
SMTRY1 4 1.000000 0.000000 0.000000
55.56000
SMTRY2 4 0.000000 -1.000000 0.000000
58.83000
SMTRY3 4 0.000000 0.000000 -1.000000
0.00000
REMARK: NULL
BIOMOLECULE: 1
SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
BURIED SURFACE AREA.
COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
BIOMOLECULE: 1
AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
SOFTWARE USED: PISA
TOTAL BURIED SURFACE AREA: 6480 ANGSTROM**2
SURFACE AREA OF THE COMPLEX: 43140 ANGSTROM**2
CHANGE IN SOLVENT FREE ENERGY: -30.0 KCAL/MOL
REMARK
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REMARK
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REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
350
350
350
350
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
APPLY THE
BIOMT1
BIOMT2
BIOMT3
FOLLOWING TO
1 1.000000
1 0.000000
1 0.000000
CHAINS: A,
0.000000
1.000000
0.000000
B
0.000000
0.000000
1.000000
0.00000
0.00000
0.00000
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).
STANDARD TABLE:
FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
M RES
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
CSSEQI
A 117
A 164
A 244
A 332
A 357
A 390
A 420
A 509
A 563
B 8
B 54
B 332
B 357
B 390
B 495
B 509
B 527
ATM1
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
NE2
RES
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
CSSEQI
A 117
A 164
A 244
A 332
A 357
A 390
A 420
A 509
A 563
B 8
B 54
B 332
B 357
B 390
B 495
B 509
B 527
ATM2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
CD2
DEVIATION
-0.070
-0.075
-0.070
-0.072
-0.071
-0.078
-0.068
-0.072
-0.072
-0.078
-0.076
-0.074
-0.068
-0.075
-0.068
-0.069
-0.070
REMARK: NULL
SUBTOPIC: COVALENT BOND ANGLES
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).
STANDARD TABLE:
FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
M RES
ARG
ARG
TRP
TRP
TRP
CSSEQI
A 44
A 65
A 127
A 127
A 127
ATM1
NE
NE
CD1
CG
CE2
ATM2
CZ
CZ
CG
CD1
CD2
ATM3
NH1
NH1
CD2
NE1
CG
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
DEV.
DEV.
DEV.
DEV.
DEV.
= 3.2 DEGREES
= 3.1 DEGREES
= 7.7 DEGREES
= -6.6 DEGREES
= -5.6 DEGREES
REMARK
REMARK
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REMARK
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REMARK
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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
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
TRP
TRP
ARG
ARG
ARG
TRP
TRP
SER
ARG
TRP
TRP
MET
TRP
TRP
TRP
TRP
TRP
TRP
ARG
ARG
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ASP
TRP
TRP
TRP
ARG
ARG
TRP
TRP
ARG
TRP
TRP
TRP
TRP
THR
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
156
156
178
178
232
267
267
276
280
314
314
315
322
322
322
335
335
335
336
336
356
356
356
356
356
362
362
362
362
414
414
418
474
474
474
481
496
508
508
535
553
553
553
553
558
THIS ENTRY HAS
CD1
CE2
NE
NE
NE
CD1
CE2
N
NE
CD1
CE2
CG
CD1
CG
CE2
CD1
NE1
CE2
NE
NE
CD1
CB
CG
CE2
CG
CD1
CB
CG
CE2
CD1
CE2
CB
CD1
CG
CE2
NE
NE
CD1
CE2
NE
CD1
CB
NE1
CE2
N
CG
CD2
CZ
CZ
CZ
CG
CD2
CA
CZ
CG
CD2
SD
CG
CD1
CD2
CG
CE2
CD2
CZ
CZ
CG
CG
CD1
CD2
CD2
CG
CG
CD1
CD2
CG
CD2
CG
CG
CD1
CD2
CZ
CZ
CG
CD2
CZ
CG
CG
CE2
CD2
CA
CD2
CG
NH1
NH2
NH2
CD2
CG
C
NH2
CD2
CG
CE
CD2
NE1
CG
CD2
CZ2
CG
NH1
NH2
CD2
CD1
NE1
CG
CE3
CD2
CD1
NE1
CG
CD2
CG
OD2
CD2
NE1
CG
NH2
NH1
CD2
CG
NH1
CD2
CD1
CZ2
CG
C
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
ANGL.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
DEV.
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
6.5
-5.5
3.4
-3.1
-3.2
5.8
-5.3
-17.5
-3.1
6.5
-5.6
-10.3
7.7
-6.5
-6.1
7.3
-6.8
-6.5
4.3
-5.0
8.3
-10.9
-7.3
-7.3
7.5
6.9
-8.5
-6.5
-5.7
6.0
-5.7
5.5
7.2
-6.0
-5.3
-3.4
4.1
6.4
-5.5
-3.1
5.8
-8.2
-12.4
-6.3
16.6
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
DEGREES
118 ANGLE DEVIATIONS.
REMARK: NULL
SUBTOPIC: TORSION ANGLES
TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
(M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
STANDARD TABLE:
FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
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
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSICHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
M RES
GLU
GLU
PRO
THR
PRO
ASP
VAL
GLU
ARG
THR
GLU
THR
ASP
ARG
GLN
VAL
LYS
ALA
PRO
THR
SER
PRO
VAL
VAL
ASP
GLN
ASN
GLU
VAL
ARG
ASN
CSSEQI
A 49
A 64
A 146
A 193
A 199
A 205
A 241
A 284
A 297
A 298
A 388
A 464
A 465
A 469
A 524
A 545
A 565
B 10
B 146
B 193
B 262
B 274
B 275
B 288
B 465
B 524
B 534
B 561
B 562
B 574
B 583
PSI
-4.46
-59.92
-7.37
178.69
-17.00
45.50
59.56
113.97
65.15
-19.46
-5.90
172.75
123.13
40.60
-142.61
164.51
37.19
39.39
-5.17
-169.48
98.77
-167.43
108.92
-39.21
112.41
-147.70
56.25
74.84
41.07
170.96
4.66
PHI
-55.68
-27.82
-55.60
-58.12
-49.78
-92.68
-98.85
-38.72
-68.52
-42.77
-53.30
-54.91
-34.51
-88.08
55.99
-49.34
-71.43
-98.35
-59.09
-55.32
-44.98
-100.39
-38.64
-31.51
-36.58
56.99
-100.21
-107.46
-71.43
-58.67
-68.06
REMARK: NULL
SUBTOPIC: NON-CIS, NON-TRANS
THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED
ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND
CIS IS DEFINED AS 0 +/- 30 DEGREES.
MODEL
OMEGA
LYS A 11
GLY A 12
141.25
PHE A 269
ILE A 270
-144.30
SER A 548
GLY A 549
-145.14
ASP B 165
SER B 166
-142.09
REMARK: NULL
SUBTOPIC: PLANAR GROUPS
PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
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
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
500
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
AN RMSD GREATER THAN THIS VALUE

(M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
M RES
TYR
TYR
ARG
TYR
ARG
TYR
TYR
TYR
TYR
ARG
TYR
PHE
TYR
PHE
TYR
TYR
ARG
ARG
TYR
TYR
ARG
ARG
TYR
TYR
TYR
PHE
ARG
TYR
ARG
ARG
ARG
TYR
TYR
TYR
TYR
ARG
TYR
CSSEQI
A 14
A 16
A 28
A 45
A 65
A 82
A 95
A 115
A 134
A 163
A 181
A 192
A 204
A 250
A 283
A 374
A 382
A 400
A 454
A 487
A 502
B 28
B 95
B 113
B 168
B 196
B 231
B 264
B 377
B 400
B 402
B 446
B 453
B 454
B 487
B 535
B 576
RMS
0.10
0.11
0.09
0.11
0.12
0.14
0.07
0.16
0.08
0.09
0.14
0.10
0.10
0.09
0.09
0.10
0.11
0.12
0.12
0.14
0.09
0.09
0.08
0.08
0.09
0.09
0.10
0.07
0.10
0.17
0.10
0.07
0.09
0.09
0.07
0.13
0.12
TYPE
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
SIDE_CHAIN
REMARK: NULL
SOLVENT
THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
NEAREST POLYMER CHAIN (M = MODEL NUMBER;
RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
NUMBER; I=INSERTION CODE):
M RES
HOH
HOH
HOH
HOH
CSSEQI
A1036
A1042
B1024
A1052
DISTANCE
DISTANCE
DISTANCE
DISTANCE
=
=
=
=
5.47
5.35
7.20
5.08
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
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
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
525
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
B1083
B1085
B1088
B1102
B1112
B1117
A1124
A1132
B1130
B1131
B1141
A1162
A1163
B1149
A1168
A1169
B1158
B1160
B1164
A1179
B1178
B1181
B1182
A1192
B1183
B1184
B1188
A1196
A1200
B1201
B1215
B1226
B1229
B1241
A1256
B1262
B1263
A1265
B1266
A1277
B1273
A1311
B1307
A1319
A1321
B1314
A1324
A1325
B1326
A1328
B1336
A1345
A1355
B1373
B1375
B1376
A1388
B1386
B1389
A1395
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
DISTANCE
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
7.27
7.40
6.38
7.97
5.63
8.74
5.31
6.93
5.28
8.58
5.03
9.80
9.36
6.78
5.63
9.78
10.13
8.51
9.88
6.73
9.33
5.91
5.28
6.27
5.46
7.85
9.79
6.44
7.32
8.17
5.18
5.63
7.04
10.50
7.56
5.03
6.80
9.17
6.43
5.32
8.68
9.71
10.26
5.50
5.52
5.22
10.32
6.88
5.53
6.11
7.88
5.78
9.32
7.05
9.51
6.55
7.48
9.17
6.54
6.94
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
ANGSTROMS
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
DBREF
SEQADV
SEQADV
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
525
HOH A1402
DISTANCE = 6.23 ANGSTROMS
525
HOH B1401
525
HOH A1406
525
HOH A1410
525
HOH A1420
525
HOH A1423
525
HOH B1427
525
HOH B1444
525
HOH B1456
525
HOH B1467
525
HOH B1468
525
HOH A1486
525
HOH A1487
525
HOH A1488
525
HOH A1490
525
HOH A1492
525
HOH B1491
525
HOH A1496
525
HOH B1502
525
HOH A1501
525
HOH B1506
800
800 SITE
800 SITE_IDENTIFIER: AC1
800 EVIDENCE_CODE: SOFTWARE
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BCD A 601
800 SITE_IDENTIFIER: AC2
800 EVIDENCE_CODE: SOFTWARE
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BCD B 701
1G1Y A
1 585 UNP
Q08751 NEPU2_THEVU
1
585
1G1Y B
1 585 UNP
Q08751 NEPU2_THEVU
1
585
1G1Y ALA A 354 UNP Q08751
GLU 354 ENGINEERED
1G1Y ALA B 354 UNP Q08751
GLU 354 ENGINEERED
1 A 585 MET LEU LEU GLU ALA ILE PHE HIS GLU ALA LYS GLY SER
2 A 585 TYR ALA TYR PRO ILE SER GLU THR GLN LEU ARG VAL ARG
3 A 585 LEU ARG ALA LYS LYS GLY ASP VAL VAL ARG CYS GLU VAL
4 A 585 LEU TYR ALA ASP ARG TYR ALA SER PRO GLU GLU GLU LEU
5 A 585 ALA HIS ALA LEU ALA GLY LYS ALA GLY SER ASP GLU ARG
6 A 585 PHE ASP TYR PHE GLU ALA LEU LEU GLU CYS SER THR LYS
7 A 585 ARG VAL LYS TYR VAL PHE LEU LEU THR GLY PRO GLN GLY
8 A 585 GLU ALA VAL TYR PHE GLY GLU THR GLY PHE SER ALA GLU
9 A 585 ARG SER LYS ALA GLY VAL PHE GLN TYR ALA TYR ILE HIS
10 A 585 ARG SER GLU VAL PHE THR THR PRO GLU TRP ALA LYS GLU
11 A 585 ALA VAL ILE TYR GLN ILE PHE PRO GLU ARG PHE ALA ASN
12 A 585 GLY ASP PRO SER ASN ASP PRO PRO GLY THR GLU GLN TRP
13 A 585 ALA LYS ASP ALA ARG PRO ARG HIS ASP SER PHE TYR GLY
14 A 585 GLY ASP LEU LYS GLY VAL ILE ASP ARG LEU PRO TYR LEU
15 A 585 GLU GLU LEU GLY VAL THR ALA LEU TYR PHE THR PRO ILE
16 A 585 PHE ALA SER PRO SER HIS HIS LYS TYR ASP THR ALA ASP
17 A 585 TYR LEU ALA ILE ASP PRO GLN PHE GLY ASP LEU PRO THR
18 A 585 PHE ARG ARG LEU VAL ASP GLU ALA HIS ARG ARG GLY ILE
19 A 585 LYS ILE ILE LEU ASP ALA VAL PHE ASN HIS ALA GLY ASP
20 A 585 GLN PHE PHE ALA PHE ARG ASP VAL LEU GLN LYS GLY GLU
21 A 585 GLN SER ARG TYR LYS ASP TRP PHE PHE ILE GLU ASP PHE
22 A 585 PRO VAL SER LYS THR SER ARG THR ASN TYR GLU THR PHE
23 A 585 ALA VAL GLN VAL PRO ALA MET PRO LYS LEU ARG THR GLU
24 A 585 ASN PRO GLU VAL LYS GLU TYR LEU PHE ASP VAL ALA ARG
25 A 585 PHE TRP MET GLU GLN GLY ILE ASP GLY TRP ARG LEU ASP
26 A 585 VAL ALA ASN GLU VAL ASP HIS ALA PHE TRP ARG GLU PHE
27 A 585 ARG ARG LEU VAL LYS SER LEU ASN PRO ASP ALA LEU ILE
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
SEQRES
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
1
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
585
VAL
GLY
GLU
ALA
LEU
LEU
GLY
GLN
ASP
ARG
GLY
HIS
TRP
ARG
ASN
GLU
GLU
LEU
MET
TYR
LEU
LEU
ALA
PHE
ARG
GLU
ARG
ARG
ALA
GLY
ALA
GLY
GLU
PHE
TYR
PHE
LYS
GLN
GLN
PRO
ALA
ASN
PHE
VAL
ARG
VAL
GLY
GLU
ALA
LEU
LEU
GLY
GLN
ASP
ARG
GLY
HIS
TRP
ARG
ASN
GLY
ASP
SER
GLU
TYR
ASP
GLY
MET
GLU
ARG
LEU
ARG
HIS
THR
ARG
SER
GLU
ARG
LEU
ALA
ARG
TYR
HIS
ASP
VAL
ALA
SER
SER
VAL
ASP
LYS
ASP
GLU
ALA
LEU
ARG
ILE
PHE
SER
VAL
VAL
PRO
TRP
ALA
ARG
GLY
ASP
SER
GLU
TYR
ASP
GLY
MET
GLU
ARG
LEU
ARG
HIS
THR
ARG
ALA
GLN
VAL
ARG
PRO
SER
ASN
THR
ILE
PRO
PHE
LEU
ALA
VAL
GLY
GLY
VAL
PRO
LEU
TYR
ALA
ALA
ALA
TYR
LYS
VAL
LYS
GLU
ILE
PRO
ASP
LEU
LEU
SER
ALA
ARG
ILE
PHE
ARG
SER
GLN
GLU
MET
ASN
LEU
ALA
GLN
VAL
ARG
PRO
SER
ASN
THR
ILE
PRO
PHE
LEU
ALA
VAL
GLY
ILE
PHE
ILE
PHE
GLU
HIS
GLU
TYR
GLY
MET
GLU
ALA
ASP
GLN
GLU
GLY
HIS
TYR
GLU
PRO
LYS
ASP
LEU
PHE
TYR
TYR
ALA
VAL
TYR
SER
ALA
LYS
GLY
PRO
ILE
LEU
LEU
ALA
TYR
LYS
VAL
VAL
GLU
GLU
VAL
ILE
PHE
ILE
PHE
GLU
HIS
GLU
TYR
GLY
MET
GLU
ALA
ASP
GLN
GLU
TRP
ASP
ARG
ASP
GLN
ASP
ALA
LEU
MET
ILE
PHE
SER
LYS
ASP
LYS
LYS
GLY
GLN
ALA
ILE
LYS
ARG
ALA
GLU
VAL
PHE
GLY
PHE
GLN
ASN
ARG
GLY
VAL
SER
ASP
VAL
ASP
PHE
LYS
THR
PRO
LYS
GLN
VAL
LYS
TRP
ASP
ARG
ASP
GLN
ASP
ALA
LEU
MET
ILE
PHE
SER
LYS
ASP
LYS
HIS
SER
PHE
ALA
ALA
THR
LYS
GLY
ALA
TRP
TYR
LEU
GLN
GLN
GLN
THR
LYS
GLY
ILE
SER
GLY
TYR
GLY
ALA
PHE
GLY
VAL
THR
ILE
ASP
PRO
VAL
THR
HIS
PRO
ASP
ALA
ARG
ASP
SER
ALA
GLU
GLY
ASP
SER
HIS
SER
PHE
ALA
ALA
THR
LYS
GLY
ALA
TRP
TYR
LEU
GLN
GLN
GLN
ASP
VAL
PHE
GLU
ALA
GLU
PHE
THR
GLY
GLU
LYS
THR
ALA
HIS
THR
TRP
GLN
MET
PHE
GLU
ASP
ALA
LYS
LEU
LEU
GLU
PHE
THR
PHE
PRO
ARG
ILE
ALA
HIS
GLN
GLU
VAL
ASP
TRP
ARG
MET
TYR
ILE
HIS
LEU
ASP
VAL
PHE
GLU
ALA
GLU
PHE
THR
GLY
GLU
LYS
THR
ALA
HIS
THR
ALA
MET
ALA
LEU
GLN
ARG
ARG
PRO
ALA
GLU
GLU
ARG
ASN
VAL
VAL
LEU
GLY
ILE
HIS
THR
VAL
SER
ALA
LEU
LEU
THR
GLN
PRO
PRO
PRO
HIS
ASP
LEU
LYS
PHE
ALA
PHE
VAL
PHE
THR
PRO
LEU
ASP
ALA
ASN
ALA
MET
ALA
LEU
GLN
ARG
ARG
PRO
ALA
GLU
GLU
ARG
ASN
VAL
VAL
SER
ASN
THR
THR
GLY
PHE
LEU
LEU
THR
LYS
LEU
GLY
LEU
GLY
LEU
ASP
GLN
LEU
GLU
GLN
VAL
PRO
GLY
GLU
THR
GLY
TYR
GLU
GLU
GLY
ASP
ARG
TYR
TYR
GLY
HIS
ASN
LEU
PHE
ASN
LYS
PHE
GLY
PHE
PRO
SER
ASN
THR
THR
GLY
PHE
LEU
LEU
THR
LYS
LEU
GLY
LEU
GLY
LEU
GLY
TYR
GLY
ARG
LEU
LEU
ALA
ILE
ASP
GLU
ILE
ASN
TYR
VAL
LEU
CYS
LEU
TRP
ALA
LEU
ARG
GLU
SER
CYS
GLY
PHE
ALA
TRP
ARG
THR
SER
LEU
PHE
ASP
ASP
ARG
HIS
GLN
ILE
TYR
LEU
ASP
TRP
TRP
ASP
GLY
TYR
GLY
ARG
LEU
LEU
ALA
ILE
ASP
GLU
ILE
ASN
TYR
VAL
LEU
TRP
LEU
GLU
ALA
TRP
THR
VAL
TYR
PRO
GLN
ARG
VAL
ALA
VAL
GLN
LEU
LYS
ASN
LYS
ARG
CYS
GLU
ASP
SER
PRO
SER
TYR
ALA
PHE
GLU
PHE
PRO
THR
THR
LEU
ARG
ALA
LYS
GLU
GLU
ARG
VAL
ARG
ARG
ALA
TRP
LEU
GLU
ALA
TRP
THR
VAL
TYR
PRO
GLN
ARG
VAL
ALA
VAL
GLN
LEU
PHE
ILE
ARG
ASN
SER
LEU
TYR
ASP
ASN
LEU
ARG
PHE
LEU
VAL
THR
LEU
GLY
GLY
VAL
GLU
GLU
GLU
THR
GLN
ALA
ILE
LYS
ALA
GLN
TYR
TYR
PRO
ALA
PRO
GLY
GLY
GLY
ASP
THR
THR
ALA
LEU
GLU
LEU
LEU
PHE
ILE
ARG
ASN
SER
LEU
TYR
ASP
ASN
LEU
ARG
PHE
LEU
VAL
MET
ARG
HIS
MET
LEU
CYS
PHE
GLY
CYS
ARG
ARG
SER
VAL
ASN
PRO
GLY
THR
ARG
SER
ARG
VAL
LEU
ARG
LYS
GLY
GLU
HIS
GLU
ASN
TRP
GLY
LEU
ILE
ASP
THR
ILE
ASP
GLU
PHE
PHE
GLU
ARG
ASP
PHE
ILE
MET
ARG
HIS
MET
LEU
CYS
PHE
GLY
CYS
ARG
ARG
SER
VAL
ASN
PRO
SEQRES
SEQRES
SEQRES
HET
HET
HETNAM
HETSYN
FORMUL
FORMUL
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
HELIX
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
43
44
45
BCD
BCD
3
5
1
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
1
2
3
4
5
6
B 585 GLU SER GLY GLY LYS THR TRP LEU

B 585 GLU GLU VAL HIS GLY LYS GLN GLY
B 585 LEU ARG PRO TYR GLN GLY MET ILE
A 601
77
B 701
77
BCD BETA-CYCLODEXTRIN
BCD CYCLO-HEPTA-AMYLOSE
BCD
2(C42 H70 O35)
HOH *523(H2 O)
1 LEU A
2 ILE A
6 5
2 LYS A 11 SER A 13 5
3 ARG A 105 GLY A 109 5
4 HIS A 117 VAL A 121 5
5 TRP A 127 ALA A 131 5
6 PHE A 137 ALA A 142 1
7 ASP A 171 GLY A 186 1
8 ASP A 218 ARG A 231 1
9 PHE A 249 GLY A 259 1
10 GLU A 260 SER A 262 5
11 TYR A 264 TRP A 267 5
12 ASN A 300 GLN A 317 1
13 VAL A 326 VAL A 330 5
14 ASP A 331 ASN A 346 1
15 ASN A 373 ALA A 385 1
16 HIS A 390 MET A 403 1
17 PRO A 406 GLN A 411 1
18 ARG A 424 CYS A 429 1
19 ASN A 432 MET A 444 1
20 PRO A 466 ARG A 470 5
21 ASN A 480 LEU A 497 1
22 LEU A 497 GLY A 503 1
23 LEU B
2 ILE B
6 5
24 GLU B 104 ALA B 108 5
25 HIS B 117 VAL B 121 5
26 TRP B 127 ALA B 131 5
27 PHE B 137 ALA B 142 1
28 ASP B 145 ASP B 149 5
29 ASP B 171 GLY B 186 1
30 ASP B 218 ARG B 231 1
31 PHE B 249 GLN B 257 1
32 SER B 262 PHE B 268 5
33 ASN B 300 GLN B 317 1
34 VAL B 326 VAL B 330 5
35 ASP B 331 ASN B 346 1
36 ALA B 359 LEU B 363 5
37 ASN B 373 PHE B 384 1
38 HIS B 390 ARG B 402 1
39 PRO B 406 GLN B 411 1
40 ARG B 424 CYS B 429 1
41 ASN B 432 MET B 444 1
42 PRO B 466 ARG B 470 5
43 GLU B 475 GLN B 479 5
44 ASN B 480 LEU B 497 1
45 LEU B 497 GLY B 503 1
A 8 ALA A 15 SER A 19 0
A 8 GLN A 22 LYS A 30 -1 O GLN A
A 8 PHE A 66 GLU A 74 -1 N ASP A
A 8 ALA A 53 SER A 62 -1 N GLY A
A 8 ARG A 36 ALA A 42 -1 O CYS A
A 8 VAL A 80 THR A 87 -1 N LYS A
ASP CYS LEU THR GLY

GLN LEU LYS LEU THR
LEU TRP ASN GLY ARG
5
3
5
5
5
6
16
14
11
3
4
18
5
16
13
14
6
6
13
5
18
7
5
5
5
5
6
5
16
14
9
7
18
5
16
5
12
13
6
6
13
5
5
18
7
22
67
58
37
81
N
O
O
N
O
ILE
ALA
GLU
ALA
ALA
A
A
A
A
A
18
29
70
57
42
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
SHEET
CISPEP
CISPEP
7 A 8
8 A 8
1 B 7
2 B 7
3 B 7
4 B 7
5 B 7
6 B 7
7 B 7
1 C 8
2 C 8
3 C 8
4 C 8
5 C 8
6 C 8
7 C 8
8 C 8
1 D 2
2 D 2
1 E 6
2 E 6
3 E 6
4 E 6
5 E 6
6 E 6
1 F 2
2 F 2
1 G 4
2 G 4
3 G 4
4 G 4
1 H 5
2 H 5
3 H 5
4 H 5
5 H 5
1 I 4
2 I 4
3 I 4
4 I 4
1 J 7
2 J 7
3 J 7
4 J 7
5 J 7
6 J 7
7 J 7
1 K 2
2 K 2
1 L 6
2 L 6
3 L 6
4 L 6
5 L 6
6 L 6
1 M 3
2 M 3
3 M 3
1 PHE A
2 ASP A
ALA A
GLY A
ALA A
GLN A
PHE A
ALA A
ARG A
VAL A
PHE A
SER A
LEU A
GLY A
LYS A
ALA A
ILE A
THR A
TRP A
PHE A
ASP A
ASN A
LEU A
GLN A
GLY A
LEU A
GLY A
GLN A
GLN A
ALA B
GLN B
PHE B
GLY B
ALA B
ARG B
VAL B
ALA B
GLY B
ALA B
ARG B
VAL B
PHE B
LEU B
GLY B
ILE B
ALA B
ILE B
THR B
TRP B
PHE B
ASP B
ASN B
LEU B
GLN B
GLY B
TRP B
GLY B
GLN B
GLN B
GLY B
273
465
93 GLY
100 SER
15 SER
22 LYS
66 GLU
53 SER
36 ALA
80 THR
111 TYR
370 VAL
350 GLY
321 LEU
235 ALA
189 PHE
133 ILE
449 TYR
414 LEU
196 ALA
208 ILE
504 ASP
516 VAL
526 ASN
578 TRP
554 ASP
559 GLU
539 GLN
568 LEU
15 SER
22 LYS
66 GLU
58 SER
53 LEU
36 ALA
80 THR
93 GLY
100 SER
53 LEU
36 ALA
80 THR
111 TYR
350 GLY
321 LEU
236 ALA
189 PHE
133 ILE
449 TYR
414 LEU
196 ALA
208 ILE
504 ASP
516 VAL
526 ASN
578 TRP
553 ASP
559 GLU
539 GLN
568 LEU
564 LYS
PRO A
PRO A
A 97
A 102
A 19
A 30
A 74
A 62
A 42
A 87
A 113
A 371
A 353
A 324
A 240
A 192
A 136
A 453
A 416
A 197
A 212
A 511
A 523
A 533
A 582
A 555
A 560
A 544
A 573
B 19
B 30
B 74
B 62
B 56
B 42
B 87
B 97
B 102
B 56
B 42
B 87
B 113
B 353
B 324
B 240
B 192
B 136
B 453
B 416
B 197
B 212
B 511
B 523
B 533
B 582
B 555
B 561
B 544
B 573
B 565
274
466
-1
-1
0
-1
-1
-1
-1
-1
-1
0
1
1
1
1
1
1
1
0
-1
0
-1
-1
-1
-1
-1
0
-1
0
-1
-1
-1
0
-1
-1
-1
-1
0
-1
-1
-1
0
1
1
1
1
1
1
0
-1
0
-1
-1
-1
-1
-1
0
-1
-1
N VAL A 94
O GLY A 100
O LEU A 86
N GLY A 97
O
N
N
O
N
N
GLN
ASP
GLY
CYS
LYS
PHE
A
A
A
A
A
A
22
67
58
37
81
111
N
O
O
N
O
O
ILE
ALA
GLU
ALA
ALA
TYR
A
A
A
A
A
A
18
29
70
57
42
82
O
O
N
O
O
O
N
ILE
TRP
LEU
LEU
TYR
PRO
ASN
A
A
A
A
A
A
A
351
322
238
190
134
450
415
N
N
O
N
N
N
O
SER
VAL
GLY
ILE
TYR
ILE
THR
A
A
A
A
A
A
A
370
352
321
237
191
133
449
N ASP A 208
O ALA A 197
O
N
N
N
O
N
O
O
O
N
LEU
GLN
MET
LEU
GLY
A
A
A
A
A
516
526
579
554
559
ASP
VAL
VAL
TRP
ASP
A
A
A
A
A
511
523
531
582
555
N LEU A 569
O LEU A 543
O GLN B 22
O ASP B 67
O GLY B 58
N ILE B 18
N ALA B 29
N GLU B 70
N
N
O
O
O
O
N
N
VAL
LYS
VAL
GLY
B
B
B
B
39
81
94
100
ALA
ALA
LEU
GLY
B
B
B
B
55
42
86
97
N VAL B 39
N LYS B 81
N PHE B 111
O ALA B 55
O ALA B 42
O TYR B 82
N
O
O
O
O
N
O
N
N
N
N
O
TRP
ILE
LEU
TYR
PRO
ASN
B
B
B
B
B
B
322
236
190
134
450
415
LEU
GLY
ILE
TYR
ILE
THR
B
B
B
B
B
B
350
321
237
191
133
449
N ASP B 208
O ALA B 197
O
O
N
O
O
N
N
O
N
N
LEU
GLN
MET
LEU
GLY
B
B
B
B
B
516
526
579
554
559
ASP
VAL
VAL
TRP
ASP
B
B
B
B
B
511
523
531
582
555
O LEU B 569 N LEU B 543

N LYS B 565 O GLN B 568
0
5.15
0
6.19
CISPEP 3 PHE B 273

PRO B 274
0
4.64
CISPEP 4 ASP B 465
PRO B 466
0
6.48
SITE
1 AC1 11 HIS A 202 TYR A 204 PHE A 286 MET A 293
SITE
2 AC1 11 VAL A 326 TRP A 356 HIS A 420 ASP A 421
SITE
3 AC1 11 ASP A 465 ARG A 469 TYR B 45
SITE
1 AC2 12 TYR B 204 PHE B 286 VAL B 290 VAL B 326
SITE
2 AC2 12 TRP B 356 HIS B 420 ASP B 421 ASP B 465
SITE
3 AC2 12 ARG B 469 HOH B1054 HOH B1347 HOH B1485
CRYST1 111.120 117.660 113.270 90.00 90.00 90.00 P 21 21 21
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
0.008999 0.000000 0.000000
0.00000
SCALE2
0.000000 0.008499 0.000000
0.00000
SCALE3
0.000000 0.000000 0.008828
0.00000
ATOM
1 N MET A 1
19.738 33.874 20.486 1.00 27.73
ATOM
2 CA MET A 1
19.628 34.207 21.882 1.00 26.87
ATOM
3 C MET A 1
21.092 33.916 22.255 1.00 26.47
ATOM
4 O MET A 1
21.573 32.892 21.761 1.00 27.31
ATOM
5 CB MET A 1
18.707 33.144 22.461 1.00 25.95
ATOM
6 CG MET A 1
17.913 33.463 23.704 1.00 25.42
ATOM
7 SD MET A 1
17.337 31.921 24.473 1.00 29.99
ATOM
8 CE MET A 1
15.614 31.832 24.047 1.00 24.15
ATOM
9 N LEU A 2
21.889 34.726 22.974 1.00 26.52
ATOM
10 CA LEU A 2
23.291 34.398 23.204 1.00 24.95
ATOM
11 C LEU A 2
23.210 33.717 24.562 1.00 26.09
ATOM
12 O LEU A 2
22.996 34.358 25.591 1.00 28.14
ATOM
13 CB LEU A 2
24.111 35.663 23.349 1.00 25.44
ATOM
14 CG LEU A 2
24.454 36.644 22.212 1.00 29.44
ATOM
15 CD1 LEU A 2
23.473 36.661 21.046 1.00 31.41
ATOM
16 CD2 LEU A 2
24.504 38.041 22.764 1.00 30.24
ATOM
17 N LEU A 3
23.436 32.411 24.619 1.00 24.65
ATOM
18 CA LEU A 3
23.233 31.616 25.822 1.00 18.64
ATOM
19 C LEU A 3
24.351 31.773 26.838 1.00 19.35
ATOM
20 O LEU A 3
24.117 31.500 28.005 1.00 21.72
ATOM
21 CB LEU A 3
23.000 30.173 25.464 1.00 14.21
ATOM
22 CG LEU A 3
21.944 29.940 24.441 1.00 10.77
ATOM
23 CD1 LEU A 3
21.707 28.482 24.327 1.00 12.26
ATOM
24 CD2 LEU A 3
20.662 30.638 24.810 1.00 10.56
ATOM
25 N GLU A 4
25.556 32.236 26.541 1.00 16.81
ATOM
26 CA GLU A 4
26.490 32.472 27.624 1.00 19.97
ATOM
27 C GLU A 4
26.043 33.692 28.447 1.00 21.16
ATOM
28 O GLU A 4
26.776 34.135 29.323 1.00 23.19
ATOM
29 CB GLU A 4
27.841 32.784 27.037 1.00 23.86
ATOM
30 CG GLU A 4
28.355 31.603 26.259 1.00 35.18
ATOM
31 CD GLU A 4
28.559 31.751 24.734 1.00 38.56
ATOM
32 OE1 GLU A 4
29.320 30.932 24.190 1.00 40.35
ATOM
33 OE2 GLU A 4
27.986 32.646 24.090 1.00 38.74
ATOM
34 N ALA A 5
24.863 34.285 28.237 1.00 20.54
ATOM
35 CA ALA A 5
24.420 35.368 29.063 1.00 17.82
ATOM
36 C ALA A 5
23.241 34.914 29.891 1.00 18.24
ATOM
37 O ALA A 5
22.687 35.693 30.666 1.00 23.01
ATOM
38 CB ALA A 5
23.962 36.494 28.141 1.00 17.88
ATOM
39 N ILE A 6
22.747 33.697 29.801 1.00 18.04
ATOM
40 CA ILE A 6
21.596 33.370 30.626 1.00 15.25
ATOM
41 C ILE A 6
22.200 32.797 31.891 1.00 16.08
ATOM
42 O ILE A 6
23.218 32.105 31.832 1.00 16.01
ATOM
43 CB ILE A 6
20.629 32.441 29.824 1.00 13.38
ATOM
44 CG1 ILE A 6
19.752 33.237 28.877 1.00 14.05
ATOM
45 CG2 ILE A 6
19.698 31.741 30.757 1.00 16.10
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
46
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
92
93
94
95
96
97
98
99
100
101
102
103
104
105
CD1
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
N
CA
C
O
CB
OG
N
CA
C
O
CB
ILE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLY
GLY
GLY
GLY
SER
SER
SER
SER
SER
SER
TYR
TYR
TYR
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
6
7
7
7
7
7
7
7
7
7
7
7
8
8
8
8
8
8
8
8
8
8
9
9
9
9
9
9
9
9
9
10
10
10
10
10
11
11
11
11
11
11
11
11
11
12
12
12
12
13
13
13
13
13
13
14
14
14
14
14
20.337
21.584
22.113
21.104
20.025
22.837
23.525
24.736
22.939
25.364
23.583
24.791
21.443
20.666
21.550
22.573
19.485
18.491
17.604
18.354
16.931
17.394
21.348
21.904
20.828
20.040
23.086
22.945
24.197
25.204
24.163
20.760
19.920
20.269
19.860
19.976
21.320
21.538
21.019
20.462
23.004
24.150
25.386
26.638
27.248
21.131
21.498
20.360
19.182
20.709
19.705
18.760
17.742
20.433
21.424
19.172
18.453
17.540
16.674
19.444
34.240
33.103
32.807
32.358
32.915
34.009
33.650
33.021
33.953
32.694
33.617
32.990
31.329
30.787
29.926
29.360
29.967
29.724
30.572
28.553
29.989
28.774
30.071
29.183
28.698
29.510
29.810
31.255
31.859
31.167
33.035
27.393
26.815
27.162
26.498
25.292
27.952
28.642
30.054
30.462
28.603
29.076
28.596
28.611
29.917
30.785
32.194
33.080
32.710
34.226
35.245
34.944
35.596
36.529
36.696
33.951
33.356
32.181
31.890
32.980
27.857
33.045
34.385
35.439
35.531
34.912
36.193
36.130
37.400
37.300
38.562
38.511
36.205
37.318
38.221
37.801
36.929
38.051
38.548
38.746
39.506
39.614
39.517
40.514
41.474
41.958
41.260
41.755
42.383
42.518
42.747
41.741
42.800
44.270
45.236
42.664
44.423
45.663
45.526
44.506
46.121
45.244
45.979
45.131
45.046
46.617
46.534
46.049
46.046
45.511
45.405
44.251
44.062
45.195
46.202
43.462
42.361
42.709
41.876
41.296
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
15.24
15.71
12.25
10.47
9.52
13.49
15.30
17.39
16.97
20.36
20.44
19.03
10.21
13.38
17.39
19.02
13.43
16.25
18.60
17.21
18.09
19.23
19.79
19.76
18.92
18.42
20.07
19.51
20.03
18.10
20.81
20.20
20.34
19.13
17.32
24.36
18.53
17.23
17.76
16.81
17.92
15.52
15.47
16.65
18.12
19.31
20.79
19.62
20.73
18.17
17.53
16.21
16.71
20.03
22.79
14.96
13.18
14.37
16.38
13.83
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
N
C
C
O
C
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
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
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
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG1
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
SER
SER
SER
SER
SER
SER
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
THR
THR
THR
THR
THR
THR
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
14
14
14
14
14
14
14
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
19
19
19
19
19
19
20
20
20
20
20
20
20
20
20
21
21
21
21
21
21
19.899
19.025
21.110
19.314
21.396
20.487
20.721
17.713
16.605
16.544
17.543
16.773
15.373
15.208
13.751
12.849
15.877
15.341
14.122
16.031
13.535
15.436
14.180
13.515
13.433
12.073
11.340
11.937
12.308
13.793
14.353
10.109
9.466
8.660
8.392
8.697
7.601
9.701
6.829
8.409
7.557
8.155
9.102
6.096
5.674
7.752
8.111
7.793
8.580
7.425
8.354
7.761
6.968
8.111
6.564
6.022
6.032
5.176
4.644
3.938
34.201
34.808
34.765
36.035
36.002
36.628
37.893
31.406
30.585
30.472
30.136
29.190
30.765
30.765
30.611
31.040
32.026
33.349
33.806
34.010
34.849
35.062
35.426
36.371
30.095
29.699
30.943
31.712
28.833
28.564
29.852
31.242
32.323
31.745
32.389
33.248
32.569
33.849
33.566
30.441
29.720
28.320
28.092
29.653
28.384
27.387
25.979
25.423
24.750
25.113
25.089
24.353
24.981
23.183
25.690
25.159
26.070
25.902
24.600
25.539
40.556
39.679
40.820
39.121
40.280
39.482
39.085
43.784
44.232
45.770
46.437
43.672
46.366
47.803
48.235
47.498
48.398
47.877
48.320
46.887
47.675
46.255
46.637
45.941
49.441
49.827
50.302
51.070
51.026
51.045
50.548
49.928
50.623
51.767
52.792
49.719
48.964
48.771
48.098
51.681
52.624
52.658
51.908
52.105
51.604
53.526
53.324
51.951
51.295
54.316
55.469
56.630
57.337
56.809
51.559
50.345
49.153
48.285
50.650
51.465
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
10.87
11.54
8.33
8.80
11.05
8.45
12.65
14.78
15.09
15.14
15.36
15.29
12.20
13.63
14.85
15.91
16.98
15.15
12.12
13.02
11.71
10.88
9.80
9.29
12.72
13.35
17.72
23.36
13.36
14.88
11.99
17.74
18.82
21.65
24.57
18.42
21.38
23.22
22.37
23.44
25.15
25.64
25.11
26.23
29.95
25.33
24.81
23.35
23.62
24.90
25.40
25.08
23.35
26.52
21.45
19.83
19.69
20.45
21.13
21.24
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
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
CG2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
THR
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
21
22
22
22
22
22
22
22
22
22
23
23
23
23
23
23
23
23
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
26
26
26
26
27
27
27
27
27
27
27
27
28
28
28
28
28
4.830
6.896
6.843
8.276
8.954
5.957
4.516
3.575
3.726
2.566
8.807
10.230
10.262
9.309
10.699
12.109
13.092
12.257
11.329
11.286
12.560
13.630
11.253
11.181
10.347
9.006
8.087
6.834
8.386
12.424
13.557
13.582
12.523
13.420
13.653
12.046
14.730
14.878
15.873
16.792
15.485
14.990
14.629
15.837
15.821
14.692
16.976
15.883
16.873
17.111
16.204
16.377
17.204
17.327
16.648
18.318
18.666
19.210
19.676
19.656
23.318
27.076
27.952
28.407
28.927
29.194
28.913
30.124
31.147
30.014
28.301
28.497
29.672
29.861
27.291
27.292
26.979
26.279
30.453
31.611
31.507
31.301
32.942
34.104
35.319
34.920
35.734
35.287
36.976
31.512
31.347
32.577
33.041
30.069
28.888
29.964
33.176
34.353
34.052
33.269
35.378
36.752
37.389
37.630
38.376
38.887
38.638
34.702
34.421
35.727
36.570
33.435
33.170
31.687
33.842
35.863
37.042
36.565
35.412
37.919
51.408
49.038
47.855
47.533
48.426
48.105
48.517
48.416
49.098
47.559
46.322
46.093
45.159
44.394
45.306
44.744
45.832
43.636
45.080
44.189
43.396
43.961
44.934
43.918
44.336
44.661
45.157
45.301
45.517
42.084
41.226
40.383
39.974
40.403
41.314
39.758
40.189
39.351
38.226
38.476
40.270
39.997
41.301
42.058
43.150
43.643
43.727
37.068
36.043
35.337
35.221
34.997
33.730
33.531
32.470
34.797
34.047
32.716
32.572
34.779
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
23.78
19.61
19.32
19.30
20.91
19.06
17.81
16.81
18.99
15.54
18.49
19.19
23.60
26.64
17.79
18.04
19.16
17.21
23.49
23.17
22.74
25.90
24.85
24.67
22.28
23.48
24.14
25.24
23.87
19.98
16.41
15.30
16.36
16.16
16.07
15.51
16.14
16.34
16.49
16.61
16.85
19.52
19.40
21.02
21.73
18.26
22.30
15.72
17.45
20.04
20.32
17.14
19.44
21.62
19.50
20.40
21.44
24.28
25.57
21.56
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
226
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
272
273
274
275
276
277
278
279
280
281
282
283
284
285
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
ARG
ARG
ARG
ARG
ARG
ARG
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
28
28
28
28
28
28
29
29
29
29
29
30
30
30
30
30
30
30
30
30
31
31
31
31
31
31
31
31
31
32
32
32
32
33
33
33
33
33
33
33
33
34
34
34
34
34
34
34
35
35
35
35
35
35
35
36
36
36
36
36
20.974
21.941
23.069
24.239
24.361
25.327
19.106
19.474
20.017
19.731
18.231
20.859
21.147
19.865
18.828
21.977
22.219
23.303
22.823
21.786
19.865
18.684
18.157
18.854
19.104
18.614
17.776
17.623
18.932
17.000
16.284
16.262
15.318
17.193
17.265
16.182
15.745
18.509
19.681
19.657
20.660
15.794
14.754
13.501
13.420
14.997
13.816
16.234
12.548
11.244
10.246
9.109
10.925
9.760
10.831
10.578
9.634
10.300
10.899
8.559
37.281
38.246
37.449
37.973
39.275
37.212
37.496
37.315
38.662
39.647
37.107
38.778
40.073
40.843
40.226
39.851
41.145
41.056
41.743
40.947
42.178
43.000
42.612
42.762
44.442
45.304
46.422
47.587
48.033
41.983
41.845
40.433
40.099
39.526
38.270
37.370
36.613
37.527
38.056
39.157
37.327
37.290
36.360
37.178
38.242
35.597
34.673
34.728
36.722
37.335
36.419
36.818
37.715
36.972
39.251
35.178
34.424
33.282
32.381
33.847
35.124
35.750
36.185
36.521
36.714
36.559
31.752
30.344
29.910
30.588
29.523
28.892
28.292
27.970
27.680
27.009
26.197
25.127
23.865
23.232
28.026
27.735
26.370
25.360
27.634
28.766
28.153
29.101
29.540
26.361
25.117
24.521
23.781
24.881
24.175
24.633
23.778
24.415
23.653
23.094
23.648
25.903
26.262
26.287
26.887
27.571
27.870
27.477
25.519
25.550
26.268
26.517
24.060
23.369
23.954
26.623
27.441
28.217
27.603
26.540
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
21.61
19.85
19.60
20.04
24.57
17.54
25.04
20.60
17.48
17.26
21.96
17.69
18.97
18.18
19.22
19.57
22.47
21.45
22.26
20.66
17.98
19.07
19.90
20.31
20.21
23.30
23.52
20.42
19.74
17.59
19.16
21.29
21.30
20.07
18.78
22.23
25.86
17.31
22.08
22.94
22.82
22.85
21.53
21.97
22.07
21.63
22.79
22.43
23.16
23.47
22.99
21.39
24.67
21.66
22.00
24.39
28.69
29.32
30.62
31.03
C
C
N
C
N
N
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
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
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
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
SG
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
ARG
ARG
ARG
ARG
ARG
ARG
CYS
CYS
CYS
CYS
CYS
CYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
ASP
ASP
ASP
ASP
ASP
ASP
ASP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
36
36
36
36
36
36
37
37
37
37
37
37
38
38
38
38
38
38
38
38
38
39
39
39
39
39
39
39
40
40
40
40
40
40
40
40
41
41
41
41
41
41
41
41
41
41
41
41
42
42
42
42
42
43
43
43
43
43
43
43
7.349
6.907
7.799
7.302
5.981
8.122
10.189
10.898
9.817
8.967
11.859
12.366
9.816
8.661
9.271
10.078
7.818
6.443
5.757
4.607
6.384
8.950
9.607
8.729
7.506
9.719
10.584
10.351
9.349
8.669
9.339
10.575
9.068
9.075
9.885
7.681
8.630
9.241
8.444
7.282
9.354
8.069
7.656
7.285
6.426
6.059
5.641
4.424
9.022
8.313
8.928
9.950
8.487
8.410
9.119
10.405
10.404
8.179
8.634
9.810
33.283
32.039
30.917
29.715
29.537
28.688
33.288
32.316
31.617
32.309
33.071
32.156
30.298
29.599
28.418
27.728
29.058
28.364
27.835
28.230
27.051
28.185
27.149
25.945
26.096
27.502
26.444
28.858
24.777
23.494
22.773
22.808
22.804
23.523
22.786
23.721
22.175
21.679
20.514
20.304
22.768
23.215
22.542
24.204
22.814
24.489
23.790
24.073
19.729
18.600
18.242
18.835
17.425
17.303
16.881
16.165
15.463
15.914
15.319
15.334
27.256
26.484
26.772
27.084
27.218
27.277
29.551
30.337
31.114
31.670
31.227
32.708
31.252
31.805
32.503
31.862
30.614
30.873
29.598
29.343
28.859
33.774
34.542
34.443
34.550
35.972
36.605
36.144
34.310
34.170
35.331
35.415
32.838
31.455
30.411
30.879
36.284
37.531
38.094
37.703
38.644
39.326
40.449
38.783
40.990
39.325
40.432
41.026
38.981
39.536
40.869
41.216
38.617
41.654
42.851
42.447
41.449
43.605
44.938
45.304
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
34.48
36.03
36.39
36.48
35.46
34.96
26.74
24.18
23.89
23.09
26.73
28.63
24.22
26.27
25.97
29.20
32.91
36.59
37.19
38.45
37.67
22.66
18.46
18.09
18.06
18.12
19.11
15.41
18.26
17.68
16.66
18.34
17.24
19.51
16.62
18.39
17.01
18.18
20.81
23.10
16.53
12.33
13.63
10.36
13.18
8.57
11.95
14.54
19.04
20.90
22.32
23.61
23.10
20.79
22.57
23.62
24.54
22.95
22.52
19.72
C
C
N
C
N
N
N
C
C
O
C
S
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
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
OD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
OE2
ASP
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
SER
SER
SER
SER
SER
SER
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
43
44
44
44
44
44
44
44
44
44
44
44
45
45
45
45
45
45
45
45
45
45
45
45
46
46
46
46
46
47
47
47
47
47
47
48
48
48
48
48
48
48
49
49
49
49
49
49
49
49
49
50
50
50
50
50
50
50
50
50
7.770
11.465
12.761
12.759
13.765
13.910
14.337
15.765
16.004
16.999
17.948
17.032
11.690
11.718
10.722
10.826
11.538
12.548
12.210
13.824
13.164
14.787
14.470
15.473
9.817
8.737
9.215
10.049
7.906
8.609
9.088
8.724
7.589
8.284
6.864
9.530
9.515
8.125
7.690
10.416
11.405
10.449
7.375
6.074
5.082
3.954
5.471
6.094
7.409
7.388
8.446
5.417
4.525
4.693
5.809
4.542
4.259
4.731
5.911
3.907
14.799
16.187
15.600
14.090
13.548
15.936
17.409
17.583
16.781
15.880
15.742
15.043
13.359
11.963
11.644
10.552
10.996
11.236
12.057
10.725
12.465
11.120
12.033
12.570
12.562
12.205
11.562
12.113
13.402
10.414
9.486
10.032
10.526
8.162
8.283
9.737
10.453
10.612
11.696
9.582
8.965
8.601
9.507
9.490
10.542
10.598
8.066
7.067
6.426
5.710
6.639
11.334
12.395
13.768
14.181
12.513
11.171
11.142
10.855
11.405
45.624
43.264
42.899
42.654
42.187
43.915
44.065
44.622
45.800
45.878
44.941
46.924
42.954
42.549
41.413
40.826
43.756
44.879
45.941
44.793
46.844
45.702
46.692
47.497
41.003
40.081
38.772
38.052
39.718
38.454
37.444
36.092
35.951
37.567
37.334
35.055
33.778
33.169
32.769
32.904
33.874
34.998
33.156
32.517
33.002
32.497
32.485
31.490
31.941
32.950
31.296
34.015
34.466
33.761
33.364
35.972
36.661
38.122
38.374
39.010
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
25.62
27.07
29.95
30.14
32.22
29.69
32.15
34.09
35.34
39.77
39.59
41.87
30.54
32.50
32.03
31.56
31.93
31.73
32.00
32.13
29.94
32.05
30.62
29.09
31.51
31.49
33.04
31.76
32.62
32.95
31.49
30.55
31.35
33.44
34.03
30.16
29.84
31.24
29.51
30.79
28.43
29.05
32.38
34.31
35.33
37.12
34.50
33.17
33.65
33.27
32.05
36.07
36.92
37.22
33.18
38.60
40.77
43.74
44.09
41.70
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
406
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
452
453
454
455
456
457
458
459
460
461
462
463
464
465
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
CA
C
O
N
CA
C
O
CB
CG
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ALA
ALA
ALA
ALA
ALA
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
LYS
LYS
LYS
LYS
LYS
LYS
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
51
51
51
51
51
51
51
51
51
52
52
52
52
52
52
52
52
53
53
53
53
53
54
54
54
54
54
54
54
54
54
54
55
55
55
55
55
56
56
56
56
56
56
56
56
57
57
57
57
57
58
58
58
58
59
59
59
59
59
59
3.554
3.659
4.047
3.713
2.421
2.650
3.478
2.926
4.665
4.741
5.409
4.363
3.304
6.512
7.414
7.318
8.838
4.607
3.726
4.339
5.514
3.640
3.682
4.243
3.883
2.785
3.536
3.630
4.709
2.530
4.321
3.006
4.802
4.644
5.470
6.663
5.218
4.841
5.531
6.387
5.893
4.523
5.081
5.686
3.983
7.647
8.514
8.297
8.466
9.948
7.882
7.550
8.778
9.860
8.709
9.829
9.688
8.561
9.802
11.089
14.437
15.795
16.722
16.478
16.315
16.671
17.943
19.057
17.836
17.799
18.560
19.534
19.634
19.375
18.634
19.359
18.526
20.255
21.366
22.598
22.529
21.551
23.730
24.794
26.090
26.237
24.913
23.703
23.125
23.028
22.124
22.074
27.047
28.322
29.289
29.040
28.239
30.329
31.310
32.416
33.163
31.890
32.731
31.831
33.565
32.627
33.469
34.864
35.104
33.086
35.811
37.126
37.963
37.594
39.075
40.004
40.850
41.266
40.788
41.562
33.462
32.931
34.082
35.262
32.113
30.574
30.171
30.194
29.807
33.709
34.737
35.213
34.564
34.113
33.170
31.861
33.678
36.306
36.629
36.005
35.653
38.120
35.859
35.040
35.737
36.323
33.665
32.754
32.225
32.273
31.457
31.495
35.587
36.241
35.439
35.262
37.683
34.897
34.050
34.740
35.606
33.043
31.914
30.881
31.285
34.354
35.154
34.620
33.427
34.879
35.432
34.892
34.611
35.051
33.881
33.818
35.064
35.340
32.530
32.424
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
37.37
38.47
35.04
33.28
41.54
47.42
49.81
50.49
50.81
28.95
26.19
24.96
27.04
22.09
19.56
20.41
15.75
22.87
24.21
22.79
22.04
25.32
24.21
28.11
29.19
27.55
31.95
38.76
40.73
41.82
41.64
42.16
28.85
28.09
24.81
22.47
28.46
24.50
26.89
27.46
28.87
27.18
25.37
24.21
25.38
26.78
25.76
25.20
25.03
27.88
24.93
25.63
26.48
27.69
25.10
25.48
25.47
27.01
27.14
34.69
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
N
C
C
O
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
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
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
CD
CE
NZ
N
CA
C
O
CB
N
CA
C
O
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
LYS
LYS
LYS
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
SER
SER
SER
SER
SER
SER
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ASP
ASP
ASP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
59
59
59
60
60
60
60
60
61
61
61
61
62
62
62
62
62
62
63
63
63
63
63
63
63
63
64
64
64
64
64
64
64
64
64
65
65
65
65
65
65
65
65
65
65
65
66
66
66
66
66
66
66
66
66
66
66
67
67
67
11.319
11.685
12.293
10.679
10.686
11.502
11.598
11.162
12.079
12.931
14.073
14.425
14.693
15.732
16.631
16.212
15.225
14.025
17.849
18.776
19.524
19.484
19.683
20.656
21.757
20.324
20.450
21.407
21.768
21.452
22.646
22.889
23.989
25.077
23.753
22.305
22.648
21.652
21.405
24.078
24.992
26.525
27.046
27.780
28.415
27.779
20.974
20.299
18.813
18.402
20.742
22.197
23.129
22.584
24.455
23.911
24.846
17.968
16.554
16.464
42.225
41.219
41.899
40.837
41.703
42.983
43.641
40.915
43.422
44.615
44.415
43.280
45.454
45.305
46.446
47.577
45.604
44.895
46.076
47.120
47.304
46.477
46.727
45.616
45.668
44.709
48.209
48.530
47.417
47.532
49.003
48.290
48.910
48.330
49.962
46.304
45.303
44.160
43.628
44.867
46.064
45.923
47.168
48.022
47.679
49.304
43.754
42.468
42.633
43.600
41.568
41.151
41.922
40.020
41.583
39.686
40.474
41.722
41.718
40.658
31.078
29.965
28.805
35.960
37.151
37.173
38.217
38.375
36.056
36.064
35.097
34.794
34.580
33.564
33.964
34.233
32.148
31.852
34.212
34.462
33.177
32.295
35.609
35.318
35.852
34.567
33.261
32.235
31.290
30.120
32.959
34.308
35.128
35.133
35.739
31.745
30.787
30.815
29.744
31.002
30.777
30.726
30.186
30.906
32.044
30.543
31.882
31.844
31.968
32.607
33.000
32.988
33.622
32.329
33.573
32.284
32.894
31.487
31.858
32.940
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
40.72
47.55
50.57
25.43
27.68
28.75
30.75
26.95
27.98
24.76
24.58
26.07
24.79
24.70
22.13
20.28
26.78
31.01
20.55
20.54
19.54
23.24
22.72
24.42
24.66
23.05
18.63
20.83
19.14
20.58
26.26
31.20
32.91
32.90
33.03
17.34
16.09
16.50
20.56
16.09
22.37
21.37
23.24
26.88
29.00
30.55
16.13
16.26
18.47
20.52
16.31
14.79
14.09
19.98
14.51
20.90
17.88
19.51
20.19
20.56
C
C
N
N
C
C
O
C
N
C
C
O
N
C
C
O
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
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
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
ASP
ASP
ASP
ASP
ASP
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
67
67
67
67
67
68
68
68
68
68
68
68
68
68
68
68
68
69
69
69
69
69
69
69
69
69
69
69
70
70
70
70
70
70
70
70
70
71
71
71
71
71
72
72
72
72
72
72
72
72
73
73
73
73
73
73
73
73
74
74
17.131
15.614
15.411
15.099
15.528
15.697
15.571
14.158
13.227
15.769
17.180
17.442
18.180
18.693
19.438
19.656
20.875
14.006
12.736
12.592
13.585
12.568
12.906
11.881
14.223
12.189
14.512
13.501
11.400
11.215
9.967
8.928
11.002
10.641
10.509
9.393
11.519
9.984
8.789
8.521
9.441
9.003
7.319
7.043
6.636
5.557
5.928
5.441
6.489
4.158
7.438
7.221
6.603
7.287
8.538
9.512
10.473
8.834
5.330
4.718
39.621
41.228
42.078
41.468
43.312
40.895
39.994
39.519
40.327
40.682
41.161
42.508
40.269
42.977
40.745
42.097
42.605
38.198
37.476
36.736
36.227
36.386
36.739
36.943
36.825
37.257
37.144
37.367
36.548
35.984
35.108
35.636
37.142
36.855
38.125
38.605
38.639
33.804
32.937
32.348
32.251
31.731
31.840
31.271
29.820
29.488
32.043
31.573
31.773
32.294
28.916
27.503
26.871
26.769
26.796
27.373
26.300
27.903
26.442
25.792
32.781
30.759
29.506
28.472
29.550
34.014
35.136
35.172
35.251
36.464
36.702
36.612
37.056
36.895
37.344
37.270
37.611
35.067
35.217
36.556
37.068
34.124
32.689
31.787
32.303
30.490
31.014
30.119
37.113
38.428
38.413
37.985
39.346
40.781
41.598
41.747
42.067
38.811
38.889
40.283
41.099
37.994
40.579
41.881
41.760
41.299
42.506
43.836
44.926
44.160
42.260
42.025
43.273
44.323
41.725
40.736
40.312
39.510
43.189
44.337
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
21.08
22.85
28.24
31.09
29.97
18.25
16.47
17.74
17.62
15.80
17.90
18.51
16.48
17.08
16.74
17.60
22.78
19.36
19.09
17.02
17.01
19.14
14.52
17.09
11.40
14.95
12.29
13.78
13.83
14.04
16.33
18.83
14.54
17.03
19.40
22.46
19.37
18.22
16.34
17.36
17.25
12.78
18.64
16.87
15.61
14.01
17.55
17.55
14.53
16.57
19.32
23.46
25.84
24.99
23.13
22.11
23.84
22.60
28.53
31.67
O
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
586
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
632
633
634
635
636
637
638
639
640
641
642
643
644
645
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
SG
N
CA
C
O
CB
OG
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
GLU
GLU
GLU
GLU
GLU
GLU
GLU
CYS
CYS
CYS
CYS
CYS
CYS
SER
SER
SER
SER
SER
SER
THR
THR
THR
THR
THR
THR
THR
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LYS
LYS
LYS
LYS
LYS
LYS
LYS
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
74
74
74
74
74
74
74
75
75
75
75
75
75
76
76
76
76
76
76
77
77
77
77
77
77
77
78
78
78
78
78
78
78
78
78
79
79
79
79
79
79
79
79
79
79
79
80
80
80
80
80
80
80
81
81
81
81
81
81
81
5.426
5.404
3.224
2.312
2.261
1.924
2.538
5.946
6.501
5.738
6.133
7.993
8.774
4.581
3.848
4.703
4.778
2.607
3.048
5.419
6.273
7.506
8.317
6.667
7.616
5.440
7.692
8.872
10.160
11.219
8.952
7.759
8.065
6.849
7.203
10.113
11.278
10.931
9.727
11.362
12.262
11.625
11.121
10.415
10.277
9.816
11.880
11.530
12.715
13.834
11.041
12.029
10.656
12.588
13.581
12.982
11.745
13.788
12.517
12.697
24.438
23.569
25.499
26.698
27.756
27.407
28.928
24.184
22.889
22.424
22.688
23.067
24.021
21.757
21.109
20.062
19.911
20.442
19.412
19.312
18.260
18.762
17.990
17.247
17.895
16.765
20.082
20.711
20.222
20.349
20.418
20.781
20.326
20.622
20.660
19.855
19.384
19.755
19.707
17.870
17.299
16.045
15.076
13.993
13.713
13.184
20.176
20.644
20.430
20.795
22.114
22.970
22.817
19.759
19.774
20.646
20.595
18.372
17.714
16.537
44.499
43.617
44.124
43.832
44.930
46.068
44.631
45.689
45.949
47.202
48.349
46.184
44.862
46.988
48.072
48.787
50.008
47.527
46.671
47.966
48.491
49.210
49.653
47.396
46.532
46.617
49.240
49.783
49.155
49.759
51.304
52.153
53.572
54.461
55.883
47.872
47.143
45.723
45.381
47.165
48.236
48.817
47.832
48.238
49.548
47.354
44.881
43.538
42.579
42.984
43.693
44.419
42.407
41.406
40.311
39.215
39.043
39.705
39.131
38.142
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
33.42
32.28
30.11
30.92
31.88
32.40
30.44
32.92
32.56
32.77
32.59
32.28
32.40
29.46
24.88
24.25
24.47
23.77
18.83
24.82
25.68
23.36
22.86
29.44
33.63
30.50
23.05
25.42
26.13
27.76
26.57
28.69
32.97
36.04
39.46
25.77
25.36
25.31
28.49
25.40
28.86
32.95
36.03
37.28
42.18
37.66
26.63
26.39
26.76
27.03
24.85
24.96
24.11
27.29
25.09
24.36
25.98
26.37
29.24
32.22
C
O
C
C
C
O
O
N
C
C
O
C
S
N
C
C
O
C
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
CE
NZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
N
LYS
LYS
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
GLY
GLY
GLY
GLY
PRO
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
81
81
82
82
82
82
82
82
82
82
82
82
82
82
83
83
83
83
83
83
83
84
84
84
84
84
84
84
84
84
84
84
85
85
85
85
85
85
85
85
86
86
86
86
86
86
86
86
87
87
87
87
87
87
87
88
88
88
88
89
12.686
12.108
13.737
13.101
14.051
15.255
12.527
13.425
14.044
13.654
14.990
14.594
15.298
16.411
13.514
14.252
13.500
12.280
14.259
12.866
15.074
14.211
13.560
13.328
14.227
14.481
14.748
15.932
13.784
16.108
13.970
15.129
12.160
12.060
12.161
11.333
10.729
10.195
11.235
8.929
13.183
13.413
12.921
13.183
14.925
15.870
17.263
16.013
12.383
11.939
12.483
12.461
10.426
9.795
10.017
12.974
13.655
12.670
11.447
13.144
15.208
14.135
21.338
22.186
22.450
22.229
23.519
24.409
25.517
24.068
26.186
24.749
25.734
26.186
22.833
23.325
24.578
24.713
22.268
21.936
22.699
25.509
26.659
26.336
25.798
27.888
28.373
28.049
29.096
28.355
29.398
29.011
26.564
26.646
28.142
28.905
26.030
26.191
25.854
25.385
28.593
29.998
30.273
29.407
30.176
29.732
29.446
30.791
31.406
31.582
32.930
33.912
31.689
30.730
31.514
33.004
34.192
35.201
34.992
36.306
38.894
38.106
38.374
37.378
36.245
36.416
37.949
38.795
38.255
40.108
38.983
40.841
40.230
40.859
35.074
33.897
33.465
33.668
32.722
32.224
31.516
32.843
32.239
30.761
30.117
32.366
33.791
34.412
34.470
35.737
35.803
36.441
30.171
28.722
28.436
28.938
28.257
26.833
25.833
26.547
27.723
27.490
26.065
25.231
27.440
28.563
28.014
29.635
25.612
24.231
23.816
24.578
24.080
24.928
22.622
22.586
22.105
21.528
21.576
20.926
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
29.98
28.13
21.69
20.47
21.45
19.96
18.92
19.76
18.08
20.88
15.60
18.19
17.20
22.25
21.96
21.70
22.61
23.53
21.46
21.48
20.66
21.10
18.81
18.72
17.98
20.88
19.42
16.75
18.58
12.84
16.49
13.76
17.96
17.01
17.25
16.91
18.03
18.27
17.59
17.05
17.64
20.36
21.11
22.99
23.28
28.32
29.52
32.51
22.15
23.46
25.33
27.00
24.84
29.30
25.95
26.84
26.75
27.77
28.59
29.38
C
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
PRO
PRO
PRO
PRO
PRO
PRO
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
VAL
VAL
VAL
VAL
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
89
89
89
89
89
89
90
90
90
90
90
90
90
90
90
91
91
91
91
92
92
92
92
92
92
92
92
92
93
93
93
93
93
94
94
94
94
94
94
94
95
95
95
95
95
95
95
95
95
95
95
95
96
96
96
96
96
96
96
96
12.284
12.030
10.932
13.085
14.415
14.546
12.997
12.839
12.225
12.219
14.267
14.349
15.622
16.747
15.499
11.719
10.953
11.750
11.118
13.099
13.906
13.496
13.510
15.411
16.183
15.944
16.951
14.790
13.196
12.992
14.200
14.709
11.856
14.719
15.891
15.497
14.436
17.091
18.322
17.447
16.267
15.928
17.183
18.281
15.668
14.281
13.806
13.497
12.556
12.239
11.767
10.440
17.090
18.251
18.098
17.074
18.370
19.451
19.216
20.690
37.258
36.737
36.804
38.544
38.235
36.710
36.072
35.531
34.138
33.351
35.444
35.078
35.542
35.010
36.534
33.764
32.547
31.344
30.356
31.361
30.185
29.722
30.588
30.532
31.572
33.035
33.694
33.518
28.491
28.108
27.324
26.593
27.095
27.426
26.662
26.100
26.502
27.628
26.932
28.211
25.239
24.748
24.969
24.768
23.290
22.903
23.335
22.082
22.964
21.729
22.212
22.023
25.439
25.717
24.966
24.955
27.201
27.581
28.612
26.982
20.217
18.807
18.283
20.238
20.953
20.876
18.173
16.817
17.011
16.066
16.112
14.601
13.794
13.948
12.887
18.193
18.311
18.783
19.196
18.761
19.184
20.558
21.420
19.420
18.635
19.042
19.355
19.018
20.878
22.267
22.663
21.829
22.402
23.862
24.294
25.661
26.165
24.436
24.988
23.079
26.324
27.641
28.458
27.919
27.620
27.130
25.899
27.912
25.458
27.490
26.296
25.988
29.701
30.504
31.781
32.449
30.788
31.803
32.671
31.801
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
30.20
31.10
29.69
29.22
28.48
26.92
34.22
33.70
31.69
34.91
36.33
40.86
45.99
46.29
46.40
28.69
27.06
25.74
29.60
21.96
22.68
21.72
24.99
23.63
25.13
26.74
26.31
23.59
19.56
17.89
17.85
20.42
18.02
19.70
20.87
18.72
20.83
24.54
26.90
27.59
14.69
16.02
16.59
21.15
17.45
24.10
24.82
26.37
26.69
27.94
27.73
31.52
14.86
12.68
11.11
10.65
15.19
15.33
15.38
13.67
C
C
O
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
CE1
CE2
CZ
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
OG
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
PHE
PHE
PHE
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
THR
THR
THR
THR
THR
THR
THR
GLY
GLY
GLY
GLY
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
SER
SER
SER
SER
SER
SER
ALA
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
96
96
96
97
97
97
97
98
98
98
98
98
98
98
98
98
99
99
99
99
99
99
99
100
100
100
100
101
101
101
101
101
101
101
101
101
101
101
102
102
102
102
102
102
103
103
103
103
103
104
104
104
104
104
104
104
104
104
105
105
20.236
21.703
21.478
19.135
19.215
20.665
21.535
20.873
22.204
23.222
24.404
22.075
23.122
22.671
23.115
21.824
22.845
23.786
24.332
25.487
23.136
22.683
24.085
23.368
23.748
22.543
21.424
22.760
21.654
21.439
22.385
21.897
22.069
23.328
20.966
23.485
21.150
22.397
20.192
19.904
18.552
17.834
19.859
19.359
18.167
16.854
15.998
14.839
16.984
16.580
15.937
15.902
16.975
16.915
16.414
17.547
17.905
18.099
14.707
14.534
29.064
27.468
28.509
24.242
23.484
23.104
23.338
22.407
22.145
21.598
21.908
21.179
21.325
20.502
19.367
20.963
20.787
20.220
21.268
21.308
19.075
18.307
18.234
22.070
23.241
23.717
23.650
24.163
24.555
23.471
22.770
25.835
26.906
27.201
27.530
28.102
28.469
28.746
23.228
22.312
22.738
23.517
20.889
19.924
22.302
22.596
21.347
21.319
22.958
20.300
19.012
18.986
19.171
17.923
16.472
15.509
15.434
14.837
18.865
19.026
33.461
32.591
33.426
32.063
33.282
33.476
32.631
34.575
35.063
34.052
34.176
36.193
37.263
38.448
38.579
39.214
33.067
32.126
31.183
30.712
31.435
32.555
30.589
30.767
29.985
29.230
29.765
28.002
27.174
26.157
25.764
26.485
27.515
27.984
28.026
29.000
29.010
29.505
25.835
24.767
24.192
24.835
25.340
24.412
22.988
22.452
22.563
22.140
21.009
23.145
23.285
24.802
25.400
22.826
22.722
22.322
21.142
23.197
25.417
26.859
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
15.69
13.57
14.45
10.42
13.25
16.58
18.51
17.94
22.70
25.05
28.07
23.68
23.25
25.94
25.96
27.25
26.83
27.85
28.34
26.13
29.12
34.59
33.38
28.46
27.31
24.68
23.84
21.20
21.11
21.58
22.03
19.19
17.10
18.95
18.14
15.82
18.97
18.34
22.71
25.14
26.66
30.91
26.01
28.39
25.38
23.74
23.53
22.98
22.56
25.47
28.66
28.61
29.02
32.88
35.82
38.02
40.55
39.25
29.50
29.53
C
C
C
N
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
O
N
C
C
O
C
N
C
C
O
C
C
C
O
O
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
N
CA
C
O
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
OE1
NE2
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
SER
SER
SER
SER
SER
SER
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLN
GLN
GLN
GLN
GLN
GLN
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
105
105
105
105
105
105
105
105
105
106
106
106
106
106
106
107
107
107
107
107
107
107
107
107
108
108
108
108
108
109
109
109
109
110
110
110
110
110
110
110
111
111
111
111
111
111
111
111
111
111
111
112
112
112
112
112
112
112
112
112
15.583
16.490
13.134
12.936
12.257
10.825
10.001
10.424
8.700
15.662
16.352
17.816
18.413
16.349
15.048
18.406
19.849
20.210
21.374
20.433
20.137
20.869
20.455
20.633
19.247
19.435
19.817
20.624
18.129
19.251
19.509
18.399
17.251
18.691
17.712
18.335
19.349
16.862
17.361
15.419
17.908
18.373
17.614
16.565
18.083
18.918
18.296
20.282
19.041
21.022
20.388
18.092
17.349
17.336
18.394
17.939
17.978
18.129
17.239
19.281
18.297
18.980
18.528
17.954
18.853
18.911
17.889
16.724
18.031
16.953
16.213
16.578
16.645
14.735
14.206
16.981
17.063
18.409
18.664
16.755
15.292
14.242
12.751
12.234
19.303
20.415
20.013
20.701
21.158
18.910
18.437
18.921
18.955
19.198
19.734
20.481
20.027
18.568
17.828
19.028
21.678
22.308
21.671
21.055
23.825
24.708
25.478
24.819
26.379
25.721
26.514
21.748
21.116
21.915
22.434
19.725
18.733
17.295
16.732
16.705
27.676
28.133
27.279
28.694
29.700
29.463
29.740
30.243
29.492
27.639
28.688
28.743
29.810
28.377
28.179
27.635
27.588
28.168
28.417
26.204
25.777
26.658
26.513
25.170
28.354
29.277
30.690
31.341
29.498
31.184
32.527
33.404
32.962
34.678
35.617
36.794
37.326
36.037
37.277
36.046
37.157
38.400
39.534
39.286
38.445
37.519
36.576
37.706
35.867
36.989
36.076
40.772
41.879
43.179
43.549
42.195
41.034
41.524
42.193
41.179
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
31.00
32.15
30.16
26.87
22.76
22.97
23.17
22.51
23.03
30.51
29.87
29.33
31.53
31.95
35.62
27.74
27.26
25.13
25.85
29.44
32.69
34.50
33.25
32.51
25.66
27.59
27.18
26.37
28.38
26.52
27.13
26.71
28.41
25.84
24.44
23.43
22.54
27.27
29.95
28.07
22.94
22.07
23.36
25.88
20.03
13.82
11.03
11.80
11.60
6.09
11.93
24.68
26.81
25.21
25.97
28.86
28.56
28.42
27.82
27.30
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
N
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
O
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
113
113
113
113
113
113
113
113
113
113
113
113
114
114
114
114
114
115
115
115
115
115
115
115
115
115
115
115
115
116
116
116
116
116
116
116
116
117
117
117
117
117
117
117
117
117
117
118
118
118
118
118
118
118
118
118
118
118
119
119
16.249
16.371
16.098
14.984
15.517
16.045
16.757
15.807
17.220
16.268
16.947
17.327
17.190
17.251
16.146
15.651
18.579
15.799
14.629
14.383
15.362
15.066
13.949
13.810
13.039
12.685
11.920
11.713
10.455
13.203
13.069
12.687
11.570
11.921
12.109
11.701
10.848
13.487
13.290
12.865
13.419
14.568
15.209
15.136
16.161
16.006
16.616
12.042
11.393
12.467
12.480
10.306
9.307
8.949
7.829
6.542
6.231
5.569
13.466
14.599
22.065
22.610
21.491
20.976
23.861
24.750
25.880
24.416
26.681
25.221
26.359
27.222
21.024
19.791
19.404
18.275
19.715
20.314
20.195
21.637
22.393
19.343
18.815
19.315
17.922
19.063
17.654
18.298
18.280
22.074
23.432
23.288
22.861
24.179
24.389
25.529
25.032
23.792
23.471
24.789
25.826
23.100
21.752
20.626
21.566
19.784
20.363
24.821
26.064
26.896
28.106
25.836
27.020
27.752
28.705
28.333
27.039
29.253
26.258
26.954
43.919
45.258
46.254
46.368
45.499
46.627
46.325
47.943
47.327
48.949
48.620
49.619
46.839
47.606
48.562
48.462
48.321
49.496
50.379
50.860
50.914
51.576
52.471
53.740
51.983
54.465
52.709
53.890
54.450
51.307
51.807
53.273
53.587
51.094
49.609
51.752
49.009
54.217
55.637
56.244
55.878
56.342
56.024
56.730
55.053
56.265
55.262
57.294
57.635
58.303
58.130
58.657
58.611
59.929
59.805
59.917
60.033
59.966
58.912
59.492
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
23.64
21.05
20.12
18.80
19.82
17.26
16.05
19.10
16.86
19.23
18.61
22.49
20.66
20.33
21.16
19.65
21.44
20.46
20.04
20.38
20.05
23.28
22.89
23.81
21.04
24.70
22.26
24.26
27.43
20.92
20.26
20.96
21.73
17.70
17.53
15.67
16.12
21.14
22.15
23.10
23.21
21.61
23.01
22.21
21.62
20.43
21.05
23.80
26.02
25.51
24.96
30.58
39.03
41.07
40.85
39.97
41.47
37.90
26.00
25.15
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
N
C
N
N
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
C
O
CB
OG
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
SER
SER
SER
SER
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
119
119
119
119
120
120
120
120
120
120
120
120
120
121
121
121
121
121
121
121
122
122
122
122
122
122
122
122
122
122
122
123
123
123
123
123
123
123
124
124
124
124
124
124
124
125
125
125
125
125
125
125
126
126
126
126
126
126
126
126
15.526
16.558
15.368
15.856
15.280
16.114
15.242
15.730
16.860
17.564
18.732
18.679
19.690
13.936
13.148
13.549
13.339
11.683
10.851
11.238
14.038
14.634
13.480
12.509
15.387
16.209
16.687
16.491
17.376
17.217
17.635
13.557
12.453
12.896
13.746
11.843
11.178
10.917
12.316
12.794
11.652
10.521
13.107
11.972
14.322
11.847
10.808
9.749
10.059
11.551
12.933
13.136
8.496
7.335
7.162
6.638
6.079
5.729
5.115
5.791
27.679
28.227
26.063
24.857
27.540
28.175
29.146
29.837
27.101
26.075
25.258
24.776
25.090
29.206
30.271
31.566
31.674
29.993
31.115
28.627
32.579
33.784
34.622
34.973
34.543
35.796
36.558
36.202
37.724
37.348
38.123
34.853
35.450
36.664
36.588
34.310
33.435
34.743
37.831
39.096
39.670
39.466
40.024
40.031
39.608
40.471
40.821
41.612
42.635
41.692
41.120
40.981
41.171
41.766
43.261
43.994
41.029
39.828
40.240
40.234
58.531
58.921
60.462
59.887
57.228
56.215
55.443
54.561
55.353
56.294
55.764
54.637
56.516
55.684
55.108
55.824
57.037
55.384
54.771
54.890
55.107
55.682
56.251
55.562
54.574
54.907
53.858
56.195
54.105
56.413
55.387
57.561
58.292
59.110
59.996
59.136
58.194
60.276
58.809
59.352
60.144
59.708
58.253
57.442
57.489
61.207
62.160
61.464
60.867
63.117
63.118
61.649
61.584
60.933
61.116
60.290
61.355
60.478
59.145
58.115
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
25.44
27.36
27.23
26.44
23.39
16.92
16.11
16.50
13.53
12.02
14.21
12.78
12.32
14.33
14.28
15.42
17.58
14.36
16.30
14.60
18.43
18.75
18.94
15.99
18.76
19.63
18.82
20.27
17.24
17.37
14.41
21.88
26.67
25.32
25.52
30.60
32.97
35.23
21.16
16.60
17.64
18.17
14.62
13.53
15.40
15.95
13.46
12.84
14.16
13.15
16.98
16.85
10.50
11.23
10.44
10.39
14.36
19.60
25.07
24.15
C
O
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
OE2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
GLU
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
126
127
127
127
127
127
127
127
127
127
127
127
127
127
127
128
128
128
128
128
129
129
129
129
129
129
129
129
129
130
130
130
130
130
130
130
130
130
131
131
131
131
131
132
132
132
132
132
132
132
133
133
133
133
133
133
133
133
134
134
3.942
7.637
7.620
8.469
8.083
7.946
9.394
9.895
10.267
11.112
11.383
10.266
12.570
11.463
12.601
9.516
10.528
10.052
10.345
11.842
9.240
8.426
7.707
7.689
7.397
7.674
8.425
7.694
6.697
7.160
6.582
7.117
6.444
5.061
4.399
3.982
4.872
2.787
8.425
8.972
9.518
9.719
10.137
9.798
10.487
11.422
10.974
9.587
10.455
8.340
12.715
13.657
14.150
14.004
14.791
14.359
15.575
13.293
14.684
15.177
40.589
43.753
45.173
45.991
47.111
45.501
45.437
44.328
46.481
44.682
45.945
47.740
46.643
48.438
47.889
45.418
46.229
46.386
47.420
45.484
45.432
45.615
46.970
47.510
44.462
42.986
42.050
41.779
40.727
47.642
48.944
50.131
51.125
48.907
48.372
46.931
46.099
46.634
50.169
51.039
52.267
52.287
50.331
53.290
54.488
54.717
54.731
55.706
56.781
55.521
54.773
54.917
56.378
57.200
53.935
52.572
53.733
51.737
56.750
58.078
59.145
62.237
62.515
61.579
61.271
63.991
64.469
65.084
64.413
65.407
65.023
63.846
65.046
63.860
64.450
61.000
60.361
58.939
58.345
60.287
58.442
57.250
57.187
56.092
57.025
57.386
56.455
55.138
55.242
58.218
57.916
58.703
58.972
57.977
59.213
59.016
58.853
59.012
58.836
59.837
59.197
57.999
60.515
59.984
59.544
60.714
61.866
59.447
58.868
58.627
60.488
61.574
61.696
60.763
61.364
60.802
62.644
61.538
62.847
63.007
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
30.04
14.26
16.86
18.06
18.39
18.40
15.89
11.66
16.16
13.32
18.21
13.16
17.40
17.33
17.56
20.08
21.17
21.87
23.48
21.09
21.08
21.71
20.40
19.89
23.50
27.53
29.31
31.66
29.79
18.39
18.79
17.71
18.62
18.36
24.87
28.95
31.92
29.70
16.76
17.01
16.32
17.39
19.50
15.69
14.79
16.16
18.81
12.84
15.51
11.14
17.44
17.51
17.83
17.98
19.31
18.87
23.36
21.48
14.34
13.94
O
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
134
134
134
134
134
134
134
134
134
134
135
135
135
135
135
135
135
135
135
136
136
136
136
136
136
136
136
137
137
137
137
137
137
137
137
137
137
137
138
138
138
138
138
138
138
139
139
139
139
139
139
139
139
139
140
140
140
140
140
140
16.540
16.690
14.280
14.585
13.830
15.617
14.125
15.919
15.201
15.623
17.567
18.917
19.230
19.286
19.888
21.319
22.343
23.510
21.966
19.503
20.001
21.495
22.036
19.169
17.792
19.793
16.860
22.146
23.483
23.293
23.108
24.094
25.528
25.855
26.497
27.153
27.793
28.113
23.337
22.786
23.461
22.764
23.047
23.276
24.096
24.782
25.518
24.954
25.091
26.999
27.996
28.867
28.758
29.690
24.414
23.876
22.379
21.862
24.458
25.734
57.891
57.375
58.810
60.307
61.226
60.734
62.548
62.067
62.950
64.262
58.278
58.203
59.366
60.544
58.163
58.170
57.769
58.018
57.109
58.951
59.840
59.653
58.576
59.735
60.283
60.495
60.400
60.800
61.032
61.718
62.932
61.924
62.288
63.605
61.305
63.947
61.659
62.972
61.040
61.519
62.786
63.721
60.376
59.189
59.819
62.876
64.109
65.370
66.449
63.863
65.008
65.247
66.297
64.398
65.347
66.545
66.695
67.706
66.668
67.491
63.589
64.692
63.998
64.143
63.443
64.954
63.494
65.003
64.229
64.139
62.869
63.365
64.282
63.910
62.206
62.709
61.715
61.927
60.629
65.513
66.536
66.788
67.074
67.826
67.527
68.974
68.753
66.595
67.066
68.423
68.486
66.015
66.277
66.540
66.269
66.825
66.570
66.856
69.569
70.834
71.306
71.665
71.789
70.896
69.798
71.257
71.522
70.841
71.417
71.164
71.053
72.283
72.906
72.618
69.615
69.009
68.937
68.468
67.640
67.503
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.32
17.50
14.98
16.57
16.04
17.79
14.69
19.80
16.83
17.88
14.40
11.79
12.76
11.94
12.08
8.56
9.25
8.71
14.28
15.80
17.50
16.83
15.22
15.98
14.99
17.22
21.95
15.16
17.19
18.32
18.62
14.58
17.31
16.71
17.64
15.85
15.72
16.57
16.20
16.56
15.59
19.87
18.17
17.73
16.40
15.25
16.45
16.79
20.08
20.44
25.33
28.00
28.39
28.45
15.21
15.42
15.51
15.97
19.24
23.05
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ALA
ALA
ALA
ALA
ALA
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PRO
PRO
PRO
PRO
PRO
PRO
PRO
SER
SER
SER
SER
SER
SER
ASN
ASN
ASN
ASN
ASN
ASN
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
140
140
140
140
140
141
141
141
141
141
141
141
141
141
141
141
142
142
142
142
142
143
143
143
143
143
143
143
143
144
144
144
144
145
145
145
145
145
145
145
145
146
146
146
146
146
146
146
147
147
147
147
147
147
148
148
148
148
148
148
26.988
28.161
29.418
29.691
30.415
21.609
20.162
19.554
18.804
19.633
18.135
17.493
17.429
16.125
16.064
15.402
19.770
19.391
20.123
20.375
17.910
20.352
21.041
19.828
19.130
21.956
22.999
23.202
23.727
19.446
18.255
18.532
17.618
19.767
20.344
21.711
22.660
20.548
21.619
21.555
22.535
21.953
23.302
24.374
25.542
23.063
21.766
20.938
24.056
25.058
26.023
27.169
24.377
23.311
25.541
26.391
27.485
28.499
25.558
24.540
67.094
67.356
67.480
67.359
67.734
65.732
65.829
66.745
67.664
64.395
64.284
63.772
64.728
63.770
64.668
64.222
66.516
67.462
67.226
66.078
67.346
68.256
68.188
68.419
69.435
69.376
69.259
68.259
70.385
67.420
67.520
67.560
67.787
67.213
67.403
68.065
67.350
66.016
65.901
66.647
65.089
69.364
69.959
69.372
69.757
71.406
71.607
70.395
68.451
67.920
66.908
66.812
67.242
68.121
66.087
65.184
65.871
65.220
64.321
65.071
68.277
67.451
67.922
69.227
67.063
69.396
69.282
70.372
70.041
69.341
69.314
70.398
68.229
70.415
68.246
69.349
71.680
72.731
74.057
74.456
73.004
74.868
76.155
77.047
76.919
76.333
77.448
78.162
77.575
77.812
78.609
80.097
80.877
80.481
81.802
81.622
81.273
82.401
83.493
84.460
83.385
81.839
81.828
82.761
82.686
82.103
81.362
81.721
83.661
84.578
83.983
84.413
85.715
86.087
83.039
82.272
81.437
81.185
81.379
80.510
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
26.56
30.18
29.12
29.02
26.53
13.78
12.45
16.08
16.12
7.58
4.18
4.11
6.97
7.26
4.97
5.65
18.68
21.04
23.01
26.39
20.66
22.65
19.82
17.97
19.25
21.54
28.72
25.79
29.47
17.62
14.04
13.29
10.31
12.56
14.29
13.57
16.19
18.39
24.10
31.61
24.05
12.09
13.74
16.62
17.28
9.62
11.81
8.38
19.34
23.48
23.88
24.14
27.50
33.09
24.47
21.24
20.73
19.51
19.95
20.77
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
O
N
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
OD1
ND2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
N
CA
C
O
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
ASN
ASN
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLY
GLY
GLY
GLY
THR
THR
THR
THR
THR
THR
THR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
TRP
TRP
TRP
TRP
TRP
TRP
TRP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
148
148
149
149
149
149
149
149
149
149
150
150
150
150
150
150
150
151
151
151
151
151
151
151
152
152
152
152
153
153
153
153
153
153
153
154
154
154
154
154
154
154
154
154
155
155
155
155
155
155
155
155
155
156
156
156
156
156
156
156
24.775
23.308
27.342
28.155
29.638
30.149
27.959
26.647
26.702
25.596
30.393
31.854
32.277
31.574
32.271
31.136
29.914
33.422
33.889
34.194
34.664
35.208
35.139
34.391
34.089
34.329
33.151
33.390
31.920
30.792
30.613
30.703
29.563
29.743
28.238
30.371
30.128
28.664
27.870
30.492
32.001
32.429
33.542
31.662
28.248
26.909
26.147
26.622
26.688
25.285
24.591
23.387
25.275
24.931
24.066
23.522
22.990
22.920
22.251
20.999
65.989
64.628
67.141
67.743
67.536
67.663
69.286
69.875
71.006
69.228
67.117
67.124
68.566
69.485
66.714
65.828
66.585
68.802
70.160
70.809
70.145
69.890
68.437
67.765
72.117
72.737
72.635
72.928
72.227
72.247
73.593
74.661
71.909
70.550
72.101
73.618
74.876
75.169
74.297
74.851
74.808
74.856
74.390
75.355
76.369
76.747
76.073
75.882
78.283
78.585
79.910
79.933
81.057
75.690
75.098
76.318
77.204
74.414
73.324
73.492
79.710
80.727
81.008
79.963
80.143
81.243
79.918
79.392
78.885
79.511
79.146
79.191
79.384
78.930
77.798
77.406
77.883
80.032
80.302
78.971
78.046
81.011
81.511
80.388
78.862
77.561
76.558
75.373
76.934
76.016
75.286
75.919
76.819
77.099
76.107
73.980
73.311
73.442
73.803
71.853
71.626
70.152
69.879
69.308
73.082
73.428
72.316
71.195
73.295
73.854
73.525
73.214
73.625
72.642
71.646
70.928
71.596
72.329
71.512
70.967
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
15.29
21.09
18.23
17.52
17.52
17.20
17.74
19.77
18.49
20.86
17.56
19.15
21.98
20.35
20.82
20.72
20.59
24.99
24.21
24.88
25.17
26.58
26.17
24.57
25.61
28.04
26.77
28.34
23.97
25.73
27.76
31.88
25.71
29.28
25.84
28.66
28.71
28.43
27.27
31.12
33.36
33.11
31.24
32.78
26.34
26.26
23.54
23.81
26.87
32.30
35.87
38.94
38.78
24.23
25.28
24.22
25.81
27.46
27.20
26.27
O
N
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
NE
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
156
156
156
156
156
156
156
157
157
157
157
157
158
158
158
158
158
158
158
158
158
159
159
159
159
159
159
159
159
160
160
160
160
160
161
161
161
161
161
161
161
161
161
161
161
162
162
162
162
162
162
162
163
163
163
163
163
163
163
163
22.675
20.622
21.580
23.675
21.417
23.523
22.413
23.625
22.891
22.705
23.567
23.777
21.692
21.747
23.043
23.360
20.461
20.348
19.032
18.992
17.682
23.810
25.125
26.156
27.107
25.709
26.790
26.659
27.768
26.067
27.217
27.846
27.123
26.844
29.159
29.797
30.886
31.810
30.422
29.429
28.346
27.043
26.297
26.766
25.062
30.851
31.723
33.157
33.469
31.121
29.677
29.806
34.055
35.331
35.346
34.445
36.503
36.422
36.244
37.351
72.032
72.278
71.392
71.346
70.043
69.990
69.347
76.427
77.457
77.046
76.335
78.697
77.528
77.455
78.084
77.907
77.976
77.752
78.275
79.812
80.284
78.897
79.418
78.318
78.539
80.305
81.342
82.497
81.007
77.195
76.319
75.821
75.439
75.118
75.889
75.035
74.315
75.005
75.932
76.973
76.298
76.901
77.266
77.143
77.751
72.997
72.355
72.226
72.557
70.943
71.115
72.081
71.757
71.213
69.737
69.263
71.908
73.433
74.074
73.670
71.473
70.623
70.925
72.084
71.053
72.175
71.683
69.614
68.916
67.475
66.952
68.883
66.765
65.310
64.710
63.534
64.677
63.174
62.650
62.566
62.117
65.460
65.029
64.759
63.999
66.164
65.801
66.267
65.101
65.469
65.569
64.265
63.338
66.378
64.097
63.110
63.911
64.372
62.039
61.554
60.749
60.965
59.909
58.661
60.085
64.161
65.140
64.672
63.523
65.266
64.903
63.733
65.539
65.095
65.504
66.219
65.678
65.519
66.906
67.768
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
25.59
25.75
25.79
24.74
24.41
24.38
22.41
24.64
27.66
27.71
29.13
27.35
27.24
28.85
31.29
33.62
28.35
26.62
27.89
29.54
30.87
34.15
36.97
34.52
34.90
41.87
45.26
48.07
48.12
31.35
30.44
29.19
28.46
31.28
27.29
26.10
25.63
22.80
26.71
26.30
28.17
28.82
32.00
33.59
32.17
27.25
29.15
31.58
35.16
27.67
27.92
28.85
31.67
33.31
34.31
33.63
34.75
37.73
37.69
38.07
C
N
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
CZ
NH1
NH2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
N
CA
C
O
N
CA
ARG
ARG
ARG
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
SER
SER
SER
SER
SER
SER
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
ASP
ASP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
163
163
163
164
164
164
164
164
164
164
164
164
164
165
165
165
165
165
165
165
165
166
166
166
166
166
166
167
167
167
167
167
167
167
167
167
167
167
168
168
168
168
168
168
168
168
168
168
168
168
169
169
169
169
170
170
170
170
171
171
37.182
38.216
36.034
36.405
36.398
35.990
35.091
37.686
37.534
38.434
36.299
37.783
36.495
36.682
36.465
35.263
34.723
37.728
39.061
39.898
39.273
34.786
34.017
32.727
31.808
33.630
34.709
32.559
31.377
30.250
30.490
31.680
32.646
33.941
32.189
34.757
33.015
34.307
28.993
27.849
26.918
26.017
27.005
27.675
27.057
28.877
27.647
29.476
28.840
29.412
27.209
26.456
25.069
24.246
24.766
23.461
23.328
24.318
22.186
22.234
73.129
72.478
73.267
69.008
67.559
66.937
66.073
66.904
66.535
66.571
66.250
66.349
66.165
67.415
66.986
67.728
67.211
67.161
66.831
67.744
65.659
68.882
69.797
69.239
68.894
70.927
71.290
69.240
68.669
69.673
70.859
68.228
67.066
67.292
65.768
66.218
64.699
64.925
69.252
70.141
69.619
70.317
70.316
71.122
72.255
70.696
72.941
71.391
72.496
73.151
68.400
67.745
67.430
68.303
66.168
65.795
64.368
63.620
63.968
62.902
68.981
69.542
69.652
65.137
65.235
66.558
66.576
64.725
63.256
62.274
62.689
61.144
61.409
67.626
69.021
69.709
70.706
69.879
69.172
69.000
68.811
69.221
70.036
70.633
69.910
69.114
68.253
71.951
72.561
72.643
72.835
73.956
74.083
74.481
73.924
74.772
74.228
74.656
72.557
72.824
73.925
74.409
71.583
70.499
70.013
69.962
68.963
68.936
68.433
67.376
74.364
75.391
74.906
74.686
74.729
74.227
74.662
74.558
75.184
76.147
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
36.60
36.13
36.03
36.94
38.41
39.80
40.43
38.79
38.60
38.20
38.46
39.30
39.10
41.49
41.31
39.38
40.78
41.94
43.34
43.75
43.24
35.08
32.45
29.72
29.43
34.98
38.96
26.54
24.60
24.50
23.34
24.94
23.92
23.90
26.03
26.63
26.04
25.96
26.12
27.18
25.54
23.87
30.57
34.72
36.57
37.41
38.39
38.58
38.51
36.62
24.62
22.33
22.16
23.14
22.11
22.72
22.49
24.80
18.68
18.44
C
N
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
O
O
N
C
C
O
C
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
N
C
C
O
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
1402
1403
1404
1405
1406
1407
1408
1409
1410
1411
1412
1413
1414
1415
1416
1417
1418
1419
1420
1421
1422
1423
1424
1425
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
ASP
ASP
ASP
ASP
ASP
ASP
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLY
GLY
GLY
GLY
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
171
171
171
171
171
171
172
172
172
172
172
172
172
172
173
173
173
173
173
173
173
173
173
174
174
174
174
175
175
175
175
175
175
175
176
176
176
176
176
176
176
176
177
177
177
177
177
177
177
177
178
178
178
178
178
178
178
178
178
178
20.936
19.924
22.466
21.692
20.546
22.260
20.854
19.668
18.466
17.377
19.927
21.164
21.345
21.113
18.636
17.500
16.917
15.707
17.909
17.223
15.965
15.482
15.145
17.768
17.329
16.319
15.223
16.689
15.887
14.570
13.532
16.598
15.750
17.969
14.613
13.442
12.506
11.285
13.807
14.556
12.592
14.983
13.111
12.363
11.785
10.705
13.208
13.626
13.186
14.411
12.571
12.020
11.294
10.762
12.961
13.294
12.067
12.220
13.210
14.229
62.158
62.744
63.533
64.834
64.928
65.764
60.980
60.171
60.899
60.867
58.849
58.117
56.802
57.896
61.739
62.453
63.408
63.521
63.106
64.333
64.102
65.386
66.483
64.002
64.974
64.346
64.852
63.131
62.305
62.078
62.364
60.981
60.151
61.152
61.730
61.395
62.575
62.431
61.028
59.711
60.914
59.157
63.759
65.006
65.257
65.839
66.200
66.180
65.323
67.062
64.987
65.216
64.083
64.297
65.931
67.291
68.088
69.505
70.273
69.803
76.197
75.808
77.506
77.704
77.254
78.290
76.806
76.692
77.288
76.728
77.359
76.856
77.547
75.359
78.304
78.881
77.852
77.711
80.230
80.880
81.724
82.449
81.542
77.032
76.046
75.108
74.893
74.665
73.764
74.492
73.904
73.472
72.568
72.864
75.797
76.601
76.569
76.455
78.061
78.101
78.931
79.448
76.631
76.583
75.194
75.020
77.044
78.509
79.296
78.854
74.160
72.871
72.245
71.162
71.966
72.550
72.994
72.721
73.195
73.938
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
18.51
20.85
20.67
22.02
17.33
23.27
16.36
13.22
14.85
16.21
7.50
7.66
4.71
10.24
16.60
17.99
14.90
14.85
22.51
26.37
30.33
31.56
31.70
14.31
15.06
16.13
12.76
14.90
9.19
9.86
9.32
8.40
8.94
2.89
11.18
11.59
15.96
15.57
7.49
8.83
11.17
2.69
20.76
26.49
26.95
29.09
28.50
28.63
29.82
29.50
26.65
25.62
23.32
28.27
27.86
29.41
31.23
33.70
33.32
34.83
C
O
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1426
1427
1428
1429
1430
1431
1432
1433
1434
1435
1436
1437
1438
1439
1440
1441
1442
1443
1444
1445
1446
1447
1448
1449
1450
1451
1452
1453
1454
1455
1456
1457
1458
1459
1460
1461
1462
1463
1464
1465
1466
1467
1468
1469
1470
1471
1472
1473
1474
1475
1476
1477
1478
1479
1480
1481
1482
1483
1484
1485
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PRO
PRO
PRO
PRO
PRO
PRO
PRO
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
178
179
179
179
179
179
179
179
179
180
180
180
180
180
180
180
181
181
181
181
181
181
181
181
181
181
181
181
182
182
182
182
182
182
182
182
183
183
183
183
183
183
183
183
183
184
184
184
184
184
184
184
184
184
185
185
185
185
185
185
13.162
11.105
10.188
8.805
8.378
10.006
11.184
10.704
11.912
8.031
6.719
6.832
5.816
6.092
6.896
8.292
8.034
8.219
8.313
7.442
9.496
9.996
9.628
11.000
10.360
11.740
11.421
12.197
9.252
9.569
8.309
7.922
10.556
11.934
12.875
12.526
7.563
6.260
5.352
4.817
5.667
4.355
3.603
2.439
4.150
5.202
4.239
4.718
3.909
4.160
3.173
3.497
4.615
2.630
6.031
6.536
6.052
5.757
8.063
8.757
71.573
62.925
61.916
62.455
61.948
60.745
59.920
58.960
59.170
63.411
63.753
64.460
64.742
64.640
64.380
64.234
64.867
65.318
64.105
63.955
66.071
66.447
67.666
65.687
68.203
66.225
67.489
68.055
63.188
62.074
61.338
61.251
61.158
61.762
60.905
62.051
61.032
60.435
61.165
60.489
60.442
59.690
59.717
59.354
60.091
62.493
63.154
63.000
62.830
64.647
65.574
67.068
67.468
67.854
63.067
62.905
61.580
61.462
62.947
62.618
72.909
72.883
72.365
72.017
70.993
73.297
73.765
74.835
72.633
72.559
72.059
70.730
70.098
73.082
74.307
73.712
70.319
68.957
68.062
67.209
68.914
67.553
67.025
66.980
65.998
65.955
65.510
64.554
68.337
67.477
67.171
66.012
68.120
68.267
69.063
66.908
68.217
68.096
67.098
66.233
69.464
69.514
70.828
70.797
71.865
67.034
66.138
64.705
63.796
66.439
65.682
65.793
65.509
66.131
64.448
63.091
62.553
61.378
63.036
61.712
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
34.19
19.43
15.42
11.72
13.50
15.68
17.99
15.61
19.25
11.06
11.79
10.95
11.18
9.55
12.77
13.08
10.13
9.26
8.99
6.58
11.17
13.29
16.17
15.03
14.73
14.63
13.85
15.23
7.87
6.24
8.92
10.00
4.92
7.69
6.18
8.81
9.28
10.39
12.34
13.68
9.03
10.34
13.77
15.03
18.41
14.40
14.67
16.52
17.78
14.38
14.46
12.41
10.95
9.80
17.07
18.67
18.55
19.44
20.25
19.60
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1486
1487
1488
1489
1490
1491
1492
1493
1494
1495
1496
1497
1498
1499
1500
1501
1502
1503
1504
1505
1506
1507
1508
1509
1510
1511
1512
1513
1514
1515
1516
1517
1518
1519
1520
1521
1522
1523
1524
1525
1526
1527
1528
1529
1530
1531
1532
1533
1534
1535
1536
1537
1538
1539
1540
1541
1542
1543
1544
1545
CD1
CD2
N
CA
C
O
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
LEU
LEU
GLY
GLY
GLY
GLY
VAL
VAL
VAL
VAL
VAL
VAL
VAL
THR
THR
THR
THR
THR
THR
THR
ALA
ALA
ALA
ALA
ALA
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
THR
THR
THR
THR
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
185
185
186
186
186
186
187
187
187
187
187
187
187
188
188
188
188
188
188
188
189
189
189
189
189
190
190
190
190
190
190
190
190
191
191
191
191
191
191
191
191
191
191
191
191
192
192
192
192
192
192
192
192
192
192
192
193
193
193
193
8.452
10.260
5.972
5.461
6.560
6.358
7.745
8.783
8.418
7.578
10.159
10.639
10.192
8.986
8.731
9.976
9.894
7.995
8.902
6.603
11.178
12.313
13.350
13.343
12.900
14.270
15.301
16.521
16.498
15.319
14.590
13.261
14.446
17.621
18.750
19.790
19.938
18.966
20.410
21.332
20.830
22.674
22.165
23.090
24.439
20.424
21.353
22.642
22.928
21.502
20.302
20.008
19.412
18.775
18.167
17.842
23.476
24.896
25.522
24.787
63.697
62.472
60.587
59.282
58.235
57.196
58.516
57.527
56.344
56.446
58.120
58.911
58.987
55.177
53.913
53.205
52.067
52.940
52.762
53.389
53.728
53.231
54.328
55.088
51.968
54.422
55.443
54.598
53.483
55.967
57.193
57.321
57.266
55.023
54.134
55.062
56.189
53.743
53.676
52.828
54.550
52.919
54.630
53.826
53.931
54.664
55.572
55.235
54.050
55.291
55.813
57.143
54.942
57.602
55.398
56.718
56.185
55.873
55.303
55.223
60.721
61.846
63.427
63.052
62.984
62.355
63.538
63.637
64.517
65.397
63.952
62.769
65.176
64.210
64.894
65.399
65.857
64.001
62.930
63.557
65.220
65.974
65.884
64.914
65.359
66.836
66.921
66.804
67.308
68.334
68.730
68.040
70.219
66.257
66.108
66.653
66.167
64.633
64.150
64.728
63.179
64.415
62.838
63.468
63.132
67.735
68.359
67.727
67.597
69.846
70.584
70.506
71.110
70.828
71.425
71.266
67.353
67.171
68.476
69.467
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.40
19.07
17.17
15.46
12.49
15.38
7.98
6.17
7.07
9.41
6.34
5.28
5.06
8.13
8.83
9.08
10.31
11.97
13.77
12.33
7.13
7.51
7.19
9.86
5.59
7.80
7.12
7.15
12.14
4.89
4.20
3.81
5.76
6.00
7.90
9.57
9.50
9.24
10.99
12.65
13.64
12.32
15.41
16.23
18.56
10.92
13.33
17.12
23.99
11.46
6.97
5.57
6.66
6.36
10.13
11.10
17.19
18.38
19.81
22.29
C
C
N
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1546
1547
1548
1549
1550
1551
1552
1553
1554
1555
1556
1557
1558
1559
1560
1561
1562
1563
1564
1565
1566
1567
1568
1569
1570
1571
1572
1573
1574
1575
1576
1577
1578
1579
1580
1581
1582
1583
1584
1585
1586
1587
1588
1589
1590
1591
1592
1593
1594
1595
1596
1597
1598
1599
1600
1601
1602
1603
1604
1605
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
ND1
THR
THR
THR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ALA
ALA
ALA
ALA
ALA
SER
SER
SER
SER
SER
SER
PRO
PRO
PRO
PRO
PRO
PRO
PRO
SER
SER
SER
SER
SER
SER
HIS
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
193
193
193
194
194
194
194
194
194
194
195
195
195
195
195
195
195
195
196
196
196
196
196
196
196
196
196
196
196
197
197
197
197
197
198
198
198
198
198
198
199
199
199
199
199
199
199
200
200
200
200
200
200
201
201
201
201
201
201
201
25.625
24.812
25.942
26.782
27.236
27.064
27.526
28.702
29.093
27.912
26.365
26.288
27.166
27.075
24.856
24.036
24.285
22.535
28.090
28.685
29.904
30.423
29.137
28.022
28.326
26.757
27.394
25.814
26.132
30.475
31.471
32.743
33.172
31.743
33.317
34.436
35.179
34.478
33.823
34.843
36.497
37.249
36.976
37.629
38.693
38.721
37.414
36.217
36.237
34.851
33.877
36.811
35.804
34.688
33.333
32.408
31.184
33.387
32.793
33.440
57.126
58.266
56.978
54.887
54.209
55.056
56.199
53.973
55.102
55.075
54.560
55.257
54.804
55.356
55.369
54.124
56.422
54.428
53.885
53.244
54.003
54.805
51.880
50.993
50.016
51.080
49.085
50.145
49.135
53.700
54.549
54.423
53.293
54.048
55.549
55.620
56.961
57.956
55.522
55.712
57.119
58.379
59.581
60.605
57.951
56.596
56.010
59.583
60.685
61.238
60.640
60.169
59.470
62.262
62.769
61.784
61.931
64.123
64.166
64.118
66.677
66.883
65.218
68.677
69.888
71.132
71.098
69.636
68.742
67.793
72.172
73.440
74.578
75.661
73.911
73.909
73.018
74.033
74.419
75.581
76.051
75.280
75.162
74.655
73.755
75.174
73.405
74.827
73.957
77.220
77.841
77.087
76.878
79.247
76.660
75.719
75.773
75.873
74.331
73.359
75.669
75.594
74.655
74.907
75.431
76.028
75.520
73.529
72.549
72.248
72.691
71.236
70.467
71.408
71.132
70.416
70.463
70.332
68.906
67.736
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
21.38
24.28
23.95
22.08
20.72
20.10
20.66
23.63
24.17
23.67
17.26
13.63
15.02
14.34
8.98
6.84
12.67
2.61
17.02
17.71
19.25
20.87
17.38
18.00
18.59
19.30
19.55
20.14
18.20
19.77
18.27
17.61
18.58
19.53
18.18
20.02
21.55
24.53
20.46
20.81
21.27
21.32
25.57
30.54
19.16
22.95
24.13
27.83
28.62
27.16
28.96
32.69
33.72
26.39
29.05
26.70
23.57
33.24
36.72
37.51
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1606
1607
1608
1609
1610
1611
1612
1613
1614
1615
1616
1617
1618
1619
1620
1621
1622
1623
1624
1625
1626
1627
1628
1629
1630
1631
1632
1633
1634
1635
1636
1637
1638
1639
1640
1641
1642
1643
1644
1645
1646
1647
1648
1649
1650
1651
1652
1653
1654
1655
1656
1657
1658
1659
1660
1661
1662
1663
1664
1665
CD2
CE1
NE2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
N
CA
C
O
CB
CG
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
THR
THR
THR
THR
THR
THR
THR
ALA
ALA
ALA
ALA
ALA
ASP
ASP
ASP
ASP
ASP
ASP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
201
201
201
202
202
202
202
202
202
202
202
202
202
203
203
203
203
203
203
203
203
203
204
204
204
204
204
204
204
204
204
204
204
204
205
205
205
205
205
205
205
205
206
206
206
206
206
206
206
207
207
207
207
207
208
208
208
208
208
208
31.454
32.571
31.384
33.004
32.267
32.594
33.780
32.594
34.047
34.613
35.032
35.908
36.148
31.622
31.972
32.457
31.955
30.800
30.312
31.413
30.934
31.885
33.442
33.859
35.107
35.467
34.084
32.828
32.003
32.472
30.797
31.268
30.422
29.143
35.717
36.928
36.451
36.949
37.886
37.881
36.799
38.960
35.436
34.669
35.543
36.513
33.943
33.306
32.870
35.249
36.086
35.499
36.223
36.213
34.197
33.511
32.263
31.453
33.175
32.386
64.413
64.361
64.543
60.851
59.782
58.494
58.161
59.724
59.378
58.175
60.315
58.338
59.627
57.718
56.640
55.386
54.296
56.339
57.535
58.101
59.467
60.071
55.451
54.233
53.623
52.475
54.493
54.772
53.739
56.066
54.003
56.351
55.313
55.578
54.292
53.819
53.027
53.318
54.949
56.299
56.778
56.902
52.124
51.572
51.219
50.466
50.310
50.506
50.088
51.777
51.556
50.555
49.716
52.830
50.630
49.584
49.331
50.257
50.118
49.259
68.628
66.779
67.326
69.665
69.010
69.757
69.936
67.508
67.237
67.342
67.054
67.265
67.095
70.221
71.132
70.406
70.701
72.036
72.815
73.657
74.048
74.962
69.478
68.783
69.462
69.232
67.277
66.452
66.060
66.122
65.431
65.502
65.217
64.798
70.444
71.130
72.384
73.494
71.618
70.902
70.527
70.753
72.275
73.399
74.587
74.413
73.008
71.781
74.009
75.773
76.961
77.890
78.393
77.779
78.142
78.872
78.038
77.956
80.280
81.296
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
37.95
37.41
39.29
26.60
26.34
25.60
24.03
27.06
26.71
27.42
29.13
28.86
29.71
24.82
25.02
24.83
25.75
25.41
24.36
24.17
26.95
29.37
23.87
24.46
26.52
26.23
23.79
20.87
20.90
21.70
20.79
17.23
19.05
23.74
27.28
26.42
25.64
25.21
26.62
29.65
30.60
28.63
23.66
21.45
22.30
22.53
20.30
21.21
20.74
21.63
19.93
18.44
18.50
20.39
17.27
18.42
19.70
21.01
22.11
25.12
C
C
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
C
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1666
1667
1668
1669
1670
1671
1672
1673
1674
1675
1676
1677
1678
1679
1680
1681
1682
1683
1684
1685
1686
1687
1688
1689
1690
1691
1692
1693
1694
1695
1696
1697
1698
1699
1700
1701
1702
1703
1704
1705
1706
1707
1708
1709
1710
1711
1712
1713
1714
1715
1716
1717
1718
1719
1720
1721
1722
1723
1724
1725
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
NE2
N
ASP
ASP
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
208
208
209
209
209
209
209
209
209
209
209
209
209
209
210
210
210
210
210
210
210
210
211
211
211
211
211
212
212
212
212
212
212
212
212
213
213
213
213
213
213
213
213
214
214
214
214
214
214
214
215
215
215
215
215
215
215
215
215
216
31.719
32.410
31.991
30.841
29.596
28.543
30.975
31.826
33.178
31.221
33.916
31.955
33.301
34.071
29.625
28.431
27.846
27.016
28.696
28.968
29.713
27.743
28.166
27.547
27.566
28.540
28.285
26.453
26.172
27.248
27.617
24.837
23.729
24.597
23.362
27.689
28.855
28.458
27.319
29.081
30.295
30.236
31.302
29.393
29.208
28.613
28.050
30.606
31.530
30.586
28.661
28.167
26.751
26.075
28.985
28.651
29.506
30.700
28.904
26.285
48.278
49.608
48.122
47.898
47.743
47.585
46.606
46.645
46.410
46.908
46.478
46.961
46.764
46.879
47.767
47.378
48.583
48.408
46.215
44.793
43.960
44.044
49.814
50.937
52.194
52.507
51.291
52.931
54.109
55.022
55.095
54.647
53.692
56.009
53.490
55.784
56.602
57.667
58.175
57.276
58.148
59.273
57.698
58.102
59.177
60.487
61.253
59.351
58.513
57.366
60.796
62.087
61.880
62.864
62.741
62.478
63.319
63.058
64.374
60.660
80.950
82.482
77.498
76.648
77.456
76.868
75.864
74.589
74.656
73.371
73.515
72.224
72.322
71.194
78.777
79.515
80.232
81.138
80.528
80.030
81.031
79.608
79.804
80.466
79.636
78.937
81.735
79.807
79.037
79.486
80.648
79.443
79.071
78.873
77.595
78.529
78.732
79.761
79.716
77.389
77.344
77.820
76.822
80.613
81.566
81.047
81.825
82.171
81.310
80.984
79.767
79.401
78.960
78.726
78.300
76.845
75.929
75.741
75.380
78.765
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
24.99
31.02
17.90
14.33
13.24
13.84
16.01
16.91
12.44
14.97
11.74
11.51
12.65
15.05
14.02
14.82
15.00
15.24
13.23
15.16
13.34
10.42
13.49
13.60
14.23
12.53
17.48
12.83
10.54
13.69
16.02
6.43
6.44
9.30
7.39
20.01
23.75
26.99
29.28
23.92
23.66
24.68
25.11
27.26
26.54
23.28
22.87
29.57
29.37
28.58
19.95
17.17
15.85
15.72
19.48
20.08
22.28
23.61
23.11
16.23
O
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
N
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1726
1727
1728
1729
1730
1731
1732
1733
1734
1735
1736
1737
1738
1739
1740
1741
1742
1743
1744
1745
1746
1747
1748
1749
1750
1751
1752
1753
1754
1755
1756
1757
1758
1759
1760
1761
1762
1763
1764
1765
1766
1767
1768
1769
1770
1771
1772
1773
1774
1775
1776
1777
1778
1779
1780
1781
1782
1783
1784
1785
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PRO
PRO
PRO
PRO
PRO
PRO
PRO
THR
THR
THR
THR
THR
THR
THR
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
216
216
216
216
216
216
216
216
216
216
217
217
217
217
218
218
218
218
218
218
218
218
219
219
219
219
219
219
219
219
220
220
220
220
220
220
220
221
221
221
221
221
221
221
222
222
222
222
222
222
222
222
222
222
222
223
223
223
223
223
24.988
23.904
22.733
25.069
25.786
25.892
26.308
26.514
26.912
27.034
24.238
23.239
23.755
24.970
22.851
23.199
22.134
21.067
23.206
22.014
20.954
22.162
22.330
21.353
19.906
19.095
21.658
22.427
21.782
23.861
19.489
18.116
17.707
16.534
18.100
19.207
20.264
18.581
18.085
17.849
16.805
19.014
18.973
18.519
18.728
18.562
17.295
16.523
19.744
19.637
19.507
19.549
19.186
19.239
19.047
17.026
15.735
14.580
13.594
15.757
60.449
60.132
60.529
59.354
59.731
61.038
58.740
61.350
59.063
60.365
59.321
58.938
57.754
57.576
56.884
55.765
54.702
55.079
56.211
56.990
57.069
57.511
53.426
52.405
52.774
52.665
51.053
50.071
49.996
50.488
53.301
53.692
54.765
54.788
54.176
53.374
53.477
55.626
56.615
55.911
56.092
57.832
58.477
58.839
54.970
54.191
53.340
53.322
53.299
52.634
53.410
51.274
52.833
50.689
51.464
52.636
52.048
53.059
52.765
51.373
78.170
79.176
79.047
77.102
75.803
75.376
75.028
74.196
73.837
73.415
80.159
81.116
81.879
82.002
82.301
83.150
82.902
82.363
84.630
85.193
84.581
86.298
83.313
82.988
83.329
82.414
83.558
82.709
81.357
82.581
84.495
84.720
83.735
83.371
86.141
86.792
85.718
83.206
82.248
80.924
80.300
82.105
83.366
81.110
80.581
79.364
79.457
78.511
79.103
77.768
76.640
77.699
75.428
76.492
75.359
80.532
80.781
80.658
79.978
82.129
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
18.20
18.91
21.77
19.96
16.97
16.61
14.07
16.13
17.48
16.69
16.58
16.76
17.58
21.32
16.07
15.54
17.74
17.52
13.45
14.72
11.44
15.87
16.22
15.90
17.26
15.78
17.23
19.59
18.22
23.26
18.14
20.76
20.92
22.07
21.03
20.12
18.36
18.88
18.93
20.22
20.60
17.73
22.76
18.04
19.50
19.32
18.24
21.01
20.52
23.54
26.83
24.91
25.22
28.03
26.74
17.04
16.21
16.21
16.12
16.66
C
C
O
C
C
C
C
C
C
C
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1786
1787
1788
1789
1790
1791
1792
1793
1794
1795
1796
1797
1798
1799
1800
1801
1802
1803
1804
1805
1806
1807
1808
1809
1810
1811
1812
1813
1814
1815
1816
1817
1818
1819
1820
1821
1822
1823
1824
1825
1826
1827
1828
1829
1830
1831
1832
1833
1834
1835
1836
1837
1838
1839
1840
1841
1842
1843
1844
1845
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
223
223
223
223
223
223
224
224
224
224
224
224
224
224
224
224
224
225
225
225
225
225
225
225
225
226
226
226
226
226
226
226
227
227
227
227
227
227
227
227
228
228
228
228
228
228
228
228
228
229
229
229
229
229
230
230
230
230
230
230
16.787
16.145
15.350
14.030
13.329
13.402
14.567
13.490
13.274
12.120
13.831
12.706
13.272
12.786
11.488
10.494
11.158
14.325
14.218
13.613
12.673
15.552
15.656
14.610
17.021
14.165
13.669
12.185
11.372
14.493
13.845
15.783
11.823
10.476
9.514
8.364
10.508
10.941
11.269
10.926
9.980
9.142
8.909
7.871
9.863
9.073
7.756
6.699
7.781
9.918
9.840
8.960
8.004
11.196
9.189
8.389
6.887
6.038
8.730
10.012
50.250
48.901
48.490
48.668
49.288
48.190
54.200
55.178
55.517
55.608
56.428
57.375
58.835
59.821
60.167
59.627
61.060
55.641
55.809
54.664
54.882
56.212
56.394
57.345
56.897
53.458
52.218
52.084
51.943
51.047
49.722
50.993
52.332
52.157
53.234
52.930
52.106
50.768
49.852
50.631
54.484
55.640
55.658
56.102
56.937
58.236
58.103
58.180
57.917
55.195
55.191
54.063
54.354
54.996
52.823
51.662
51.849
51.440
50.455
49.685
82.240
82.488
81.350
81.261
82.210
80.195
81.373
81.293
79.851
79.482
82.036
82.481
82.427
83.390
83.533
82.797
84.468
79.022
77.553
76.759
76.002
76.896
75.387
74.912
74.958
76.905
76.331
76.614
75.699
76.851
76.661
76.087
77.866
78.354
77.897
77.573
79.875
80.459
79.716
81.678
77.836
77.516
76.022
75.550
77.978
78.112
78.884
78.235
80.112
75.273
73.836
73.369
72.632
73.248
73.855
73.453
73.605
72.810
74.315
74.061
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
17.40
17.66
23.32
23.58
22.49
27.50
16.43
15.00
13.94
13.18
17.20
23.31
28.56
30.99
36.30
37.60
36.85
14.76
14.58
11.78
8.74
13.31
11.85
15.50
12.72
9.35
7.94
11.61
11.99
3.37
4.94
2.00
15.54
18.53
19.95
20.30
20.36
24.40
28.44
24.21
21.55
21.25
18.12
13.51
24.61
31.95
38.57
41.90
39.05
19.05
18.79
18.06
14.97
15.86
18.25
19.93
20.20
18.35
24.15
27.71
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1846
1847
1848
1849
1850
1851
1852
1853
1854
1855
1856
1857
1858
1859
1860
1861
1862
1863
1864
1865
1866
1867
1868
1869
1870
1871
1872
1873
1874
1875
1876
1877
1878
1879
1880
1881
1882
1883
1884
1885
1886
1887
1888
1889
1890
1891
1892
1893
1894
1895
1896
1897
1898
1899
1900
1901
1902
1903
1904
1905
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
HIS
HIS
HIS
HIS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLY
GLY
GLY
GLY
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
230
230
230
230
231
231
231
231
231
231
231
231
231
231
231
232
232
232
232
232
232
232
232
232
232
232
233
233
233
233
234
234
234
234
234
234
234
234
235
235
235
235
235
235
235
235
235
236
236
236
236
236
236
236
236
237
237
237
237
237
10.569
10.754
11.627
11.733
6.569
5.198
4.620
3.417
5.215
3.880
3.958
4.564
3.977
2.827
4.578
5.493
5.072
5.228
5.402
5.865
5.530
6.356
6.532
5.869
4.862
6.292
5.256
5.327
6.777
7.080
7.709
9.072
9.934
10.006
9.564
8.829
11.053
8.158
10.667
11.545
12.934
13.182
11.575
10.211
10.096
8.859
7.635
13.902
15.219
16.180
16.037
15.600
15.469
17.004
14.059
17.026
18.033
19.446
19.736
17.809
48.851
49.638
48.314
48.798
52.518
52.885
53.909
54.058
53.444
53.931
55.409
55.745
56.637
57.204
56.959
54.606
55.552
54.942
55.666
56.846
57.590
58.876
59.343
60.394
60.959
60.915
53.645
53.173
53.040
52.234
53.780
53.829
52.676
52.527
55.171
56.276
55.372
57.015
51.904
50.879
51.434
52.513
49.710
48.990
47.661
46.858
47.609
50.888
51.513
50.526
49.338
51.795
53.250
51.451
53.765
50.883
50.006
50.462
51.642
50.080
74.939
72.920
74.382
73.179
74.695
75.012
74.057
73.891
76.415
76.850
76.986
78.246
79.018
78.654
80.164
73.371
72.366
70.970
70.013
72.527
73.818
73.927
75.299
75.768
75.076
76.923
70.716
69.337
68.875
67.986
69.459
68.973
69.490
70.716
69.465
68.794
69.410
69.939
68.684
69.239
69.497
68.971
68.302
68.383
67.634
68.000
67.778
70.216
70.359
69.695
70.029
71.860
72.185
72.310
72.127
68.694
68.078
68.462
68.273
66.525
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
29.86
26.98
28.43
26.00
20.13
20.69
21.07
18.63
21.91
22.45
23.12
21.75
22.82
18.89
27.46
22.92
25.21
22.81
26.24
24.81
27.29
27.65
23.05
23.68
20.22
28.55
21.74
20.30
20.24
22.61
18.51
17.09
14.76
16.09
17.59
16.24
19.52
20.68
11.23
12.18
11.65
16.85
10.96
15.66
13.32
14.23
15.16
10.26
10.77
11.86
13.80
7.42
8.14
6.20
6.71
12.00
11.67
13.59
14.16
9.45
N
C
C
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1906
1907
1908
1909
1910
1911
1912
1913
1914
1915
1916
1917
1918
1919
1920
1921
1922
1923
1924
1925
1926
1927
1928
1929
1930
1931
1932
1933
1934
1935
1936
1937
1938
1939
1940
1941
1942
1943
1944
1945
1946
1947
1948
1949
1950
1951
1952
1953
1954
1955
1956
1957
1958
1959
1960
1961
1962
1963
1964
1965
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
ILE
ILE
ILE
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
HIS
HIS
HIS
HIS
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
237
237
237
238
238
238
238
238
238
238
238
239
239
239
239
239
239
239
239
240
240
240
240
240
241
241
241
241
241
241
241
242
242
242
242
242
242
242
242
242
242
242
243
243
243
243
243
243
243
243
244
244
244
244
244
244
244
244
244
244
16.492
18.914
16.066
20.417
21.721
22.920
22.956
22.050
22.193
20.890
22.684
23.961
25.069
26.172
26.919
25.633
26.648
27.776
26.305
26.448
27.199
28.555
28.648
26.550
29.634
30.964
31.776
32.786
31.598
33.032
30.690
31.386
32.125
33.382
34.056
31.247
29.945
29.813
28.888
28.597
27.685
27.524
33.711
34.849
36.104
36.913
34.852
36.037
36.837
36.150
36.215
37.400
37.059
35.913
38.073
37.206
36.011
37.638
35.727
36.719
49.498
49.426
49.913
49.650
50.175
49.986
49.035
49.627
50.653
51.371
50.011
50.801
50.539
49.663
50.045
51.871
51.781
52.206
51.311
48.522
47.478
47.416
46.939
46.169
47.823
47.896
46.658
46.763
49.233
49.527
50.428
45.421
44.235
43.889
42.907
43.011
43.136
44.013
42.398
44.171
42.585
43.467
44.645
44.345
44.628
43.716
45.237
44.946
45.820
43.665
45.903
46.384
46.892
47.310
47.487
48.723
48.847
49.987
50.118
50.792
66.123
65.690
64.710
68.899
69.345
68.412
67.628
70.726
71.837
72.112
73.110
68.434
67.536
68.122
69.028
67.120
66.012
66.245
64.931
67.506
68.168
67.545
66.426
67.900
68.203
67.603
67.988
68.651
68.111
67.629
67.774
67.683
68.137
67.363
67.660
68.138
68.900
69.949
68.482
70.534
69.066
70.081
66.312
65.455
66.216
66.415
64.231
63.333
62.977
62.969
66.642
67.330
68.746
68.983
66.520
66.274
65.691
66.566
65.584
66.112
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
7.77
9.10
9.28
12.75
14.88
15.19
19.17
13.73
14.86
13.74
15.12
15.02
15.60
18.54
21.58
16.46
19.68
19.27
20.69
17.96
15.79
15.44
17.05
13.57
16.49
14.42
13.28
12.21
18.38
15.85
19.55
11.82
10.32
13.06
14.80
6.93
6.62
7.75
4.30
5.62
5.25
4.94
15.40
16.10
16.72
18.96
16.56
18.72
17.06
19.20
19.75
22.31
26.19
26.46
18.58
18.26
20.31
16.43
17.65
16.88
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
N
C
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
1966
1967
1968
1969
1970
1971
1972
1973
1974
1975
1976
1977
1978
1979
1980
1981
1982
1983
1984
1985
1986
1987
1988
1989
1990
1991
1992
1993
1994
1995
1996
1997
1998
1999
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
2017
2018
2019
2020
2021
2022
2023
2024
2025
N
CA
C
O
CB
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
PHE
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
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
245
245
245
245
245
246
246
246
246
247
247
247
247
247
247
247
247
248
248
248
248
248
248
248
248
248
249
249
249
249
249
249
249
249
249
249
249
250
250
250
250
250
250
250
250
250
250
250
251
251
251
251
251
252
252
252
252
252
252
252
38.014
37.799
38.402
39.231
38.583
38.121
38.821
40.065
40.279
40.836
42.086
41.867
42.696
42.629
43.990
44.244
44.782
40.773
40.566
39.737
38.996
39.807
40.498
41.893
42.862
42.044
39.758
38.994
39.700
40.907
38.973
38.015
36.707
38.474
35.863
37.631
36.327
39.059
39.831
40.926
42.117
39.032
38.391
38.792
37.275
38.021
36.482
36.851
40.537
41.451
42.561
43.661
40.771
42.306
43.372
44.271
45.499
42.935
44.090
44.735
46.898
47.551
48.919
49.289
46.794
49.632
50.868
50.563
49.462
51.617
51.589
51.408
50.801
52.969
53.294
54.494
52.382
51.832
51.712
50.470
50.426
52.948
54.242
54.245
54.615
53.819
49.453
48.244
47.557
47.780
47.402
46.240
46.423
44.980
45.331
43.889
44.074
46.752
46.039
45.186
45.342
45.178
43.949
42.702
44.077
41.599
42.990
41.751
44.412
43.404
44.053
43.512
42.456
45.199
45.887
46.481
46.367
46.938
47.253
46.237
69.704
70.993
71.037
70.209
72.040
72.111
72.330
73.103
73.619
73.285
74.012
75.521
76.178
73.759
74.341
74.499
74.609
76.130
77.561
77.913
78.924
78.090
77.856
78.453
77.779
79.708
77.043
77.348
78.518
78.687
76.080
76.121
76.497
75.779
76.530
75.816
76.187
79.368
80.392
79.808
80.099
81.323
80.714
81.134
79.921
80.842
79.661
80.130
78.810
78.333
77.558
77.564
77.420
76.926
76.237
77.297
77.175
75.250
74.326
73.624
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
27.89
28.19
25.05
24.91
30.33
24.70
24.47
25.24
26.25
26.26
25.24
24.57
24.00
27.14
30.69
33.08
29.45
25.46
26.61
27.43
28.07
27.68
28.41
31.08
31.42
32.39
26.81
25.34
23.14
22.66
25.69
26.01
25.87
28.10
26.32
25.71
24.67
21.08
21.50
23.61
25.61
20.42
23.94
24.87
27.08
23.14
26.21
26.85
23.16
21.96
21.27
22.53
25.71
22.26
24.03
25.96
26.60
22.52
24.70
25.84
N
C
C
O
C
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2026
2027
2028
2029
2030
2031
2032
2033
2034
2035
2036
2037
2038
2039
2040
2041
2042
2043
2044
2045
2046
2047
2048
2049
2050
2051
2052
2053
2054
2055
2056
2057
2058
2059
2060
2061
2062
2063
2064
2065
2066
2067
2068
2069
2070
2071
2072
2073
2074
2075
2076
2077
2078
2079
2080
2081
2082
2083
2084
2085
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
PHE
PHE
PHE
PHE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
252
252
252
252
253
253
253
253
253
253
253
253
253
253
253
254
254
254
254
254
254
254
254
255
255
255
255
255
255
255
256
256
256
256
256
256
256
256
257
257
257
257
257
257
257
257
257
258
258
258
258
258
258
258
258
258
259
259
259
259
44.602
45.924
45.782
46.449
43.733
44.630
45.407
46.618
43.956
43.693
43.381
42.196
40.984
40.833
39.896
44.775
45.441
46.639
47.747
44.530
45.060
44.279
46.275
46.430
47.573
48.537
49.756
47.227
46.074
46.920
48.077
49.018
49.993
51.191
48.263
48.167
46.832
49.383
49.463
50.301
51.066
52.286
49.530
48.318
47.499
46.648
47.673
50.353
50.994
51.725
52.747
50.030
49.409
48.599
47.768
46.629
51.179
51.729
51.387
50.229
48.540
46.508
48.807
47.785
47.036
47.497
46.342
46.488
48.311
49.753
50.449
49.915
50.331
51.307
49.778
45.164
44.054
43.601
43.503
42.888
42.028
41.451
41.925
43.288
43.081
44.288
44.083
42.580
41.586
43.681
45.546
46.668
46.574
46.826
47.950
48.801
49.541
49.735
46.314
46.333
45.071
45.080
46.558
45.700
46.079
45.300
47.250
43.960
42.716
42.176
41.459
41.731
42.320
41.262
41.807
42.609
42.461
41.891
40.395
39.949
74.267
72.948
73.580
72.954
78.386
79.444
80.097
80.357
80.503
80.121
81.431
82.074
81.706
80.818
82.234
80.316
81.001
80.184
80.730
81.362
82.509
83.280
82.641
78.898
78.017
78.045
78.108
76.583
76.570
75.628
78.095
78.138
79.326
79.190
78.228
77.021
77.047
76.942
80.522
81.678
81.737
81.714
82.953
83.137
84.328
84.733
84.937
81.748
82.122
80.899
81.019
82.733
84.009
84.779
85.944
85.524
79.701
78.479
78.452
78.644
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
25.17
23.27
23.01
22.57
28.49
30.81
32.84
32.67
29.75
27.43
27.90
25.26
27.33
28.77
30.69
34.37
33.29
32.17
31.77
33.28
33.45
31.42
35.39
31.82
30.54
28.90
28.14
28.39
28.14
31.82
27.28
27.29
28.78
28.12
25.99
27.46
25.64
24.79
31.36
30.83
33.01
33.85
32.05
30.59
31.60
32.01
31.68
33.42
35.24
37.78
40.04
34.28
35.66
35.39
34.92
33.02
38.84
37.46
36.86
35.18
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2086
2087
2088
2089
2090
2091
2092
2093
2094
2095
2096
2097
2098
2099
2100
2101
2102
2103
2104
2105
2106
2107
2108
2109
2110
2111
2112
2113
2114
2115
2116
2117
2118
2119
2120
2121
2122
2123
2124
2125
2126
2127
2128
2129
2130
2131
2132
2133
2134
2135
2136
2137
2138
2139
2140
2141
2142
2143
2144
2145
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
SER
SER
SER
SER
SER
SER
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ASP
ASP
ASP
ASP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
260
260
260
260
260
260
260
260
260
261
261
261
261
261
261
261
261
261
262
262
262
262
262
262
263
263
263
263
263
263
263
263
263
263
263
264
264
264
264
264
264
264
264
264
264
264
264
265
265
265
265
265
265
265
265
265
266
266
266
266
52.482
52.401
51.758
51.272
53.814
54.669
55.394
56.634
54.738
51.660
51.192
49.678
49.031
51.930
52.963
52.546
53.313
51.404
49.095
47.693
46.963
47.246
47.272
46.842
45.971
44.999
44.213
43.349
44.000
42.847
43.332
42.193
41.752
42.312
40.767
44.452
43.787
44.634
44.073
43.137
42.080
42.278
40.936
41.321
39.969
40.138
39.087
45.929
46.879
46.404
46.580
48.095
47.675
48.754
48.141
47.053
45.648
45.292
44.032
43.781
39.639
38.255
37.447
36.344
37.764
38.484
39.806
39.782
40.858
37.971
37.160
37.298
36.572
37.496
36.523
35.775
34.948
35.945
38.323
38.580
37.408
37.040
39.861
39.743
36.883
35.956
36.586
35.910
35.600
34.668
33.350
32.435
31.888
32.191
30.995
37.879
38.450
38.464
38.591
39.765
39.543
39.980
38.886
39.807
38.703
39.194
39.126
38.173
38.316
37.973
38.785
37.393
35.924
34.896
33.710
33.048
36.878
36.403
37.041
36.943
78.435
78.078
79.208
78.928
77.835
76.752
77.102
77.171
77.251
80.456
81.603
81.811
82.578
82.924
83.594
84.889
85.367
85.563
81.201
81.397
80.828
79.708
80.656
79.290
81.505
80.914
79.729
79.119
82.008
81.675
81.084
81.020
79.879
78.704
79.925
79.378
78.237
76.979
75.903
78.576
79.639
80.929
79.331
81.909
80.286
81.563
82.478
77.046
75.941
74.540
73.629
76.216
76.534
76.944
77.727
77.015
74.394
73.079
72.566
71.368
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
36.34
34.04
33.33
33.14
36.90
38.33
39.53
38.97
36.11
32.40
32.02
29.09
29.71
33.44
32.39
33.88
31.83
33.19
27.54
26.64
24.61
22.74
27.01
26.95
26.35
29.28
28.17
28.12
32.64
35.56
37.09
40.61
40.50
42.65
39.79
26.25
23.78
22.86
21.33
19.07
16.18
19.61
18.28
17.24
19.83
18.84
21.99
24.76
28.08
28.55
29.73
30.05
35.83
37.15
37.29
38.09
28.03
29.54
30.33
32.05
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2146
2147
2148
2149
2150
2151
2152
2153
2154
2155
2156
2157
2158
2159
2160
2161
2162
2163
2164
2165
2166
2167
2168
2169
2170
2171
2172
2173
2174
2175
2176
2177
2178
2179
2180
2181
2182
2183
2184
2185
2186
2187
2188
2189
2190
2191
2192
2193
2194
2195
2196
2197
2198
2199
2200
2201
2202
2203
2204
2205
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
ASP
ASP
ASP
ASP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ASP
ASP
ASP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
266
266
266
266
267
267
267
267
267
267
267
267
267
267
267
267
267
267
268
268
268
268
268
268
268
268
268
268
268
269
269
269
269
269
269
269
269
269
269
269
270
270
270
270
270
270
270
270
271
271
271
271
271
271
271
271
271
272
272
272
45.302
46.721
47.394
47.179
43.317
42.162
42.402
41.394
41.589
40.665
40.912
39.517
39.907
39.079
38.866
38.031
37.797
37.395
43.627
43.883
45.062
45.775
44.213
43.188
43.541
41.882
42.590
40.921
41.281
45.236
46.106
47.565
47.918
45.527
44.311
44.423
43.111
43.335
42.029
42.135
48.542
49.606
50.890
51.420
49.627
48.542
50.999
48.488
51.398
52.860
53.535
54.687
53.273
53.899
55.436
56.117
55.962
52.804
53.485
53.351
34.898
34.414
34.923
33.527
37.832
38.597
39.523
40.008
39.421
38.610
37.300
39.046
36.902
37.919
40.236
37.959
40.281
39.160
39.810
40.894
40.454
39.519
42.220
42.637
42.611
42.908
42.786
43.071
43.004
41.077
40.538
40.980
42.104
40.879
40.097
39.188
40.260
38.400
39.464
38.513
40.160
40.729
40.658
39.588
39.898
40.287
39.853
41.758
41.811
41.897
42.877
42.682
42.142
43.471
43.456
43.228
43.678
43.903
44.980
44.519
72.875
72.583
71.676
73.295
73.381
72.925
71.740
71.222
74.070
74.954
75.235
75.526
75.971
76.182
75.682
77.056
76.551
77.246
71.260
70.318
69.480
69.848
70.991
72.040
73.371
71.680
74.344
72.645
73.973
68.321
67.297
67.369
66.997
65.938
65.504
64.491
66.152
64.172
65.830
64.842
67.657
68.438
67.674
67.401
69.774
70.788
70.430
71.277
67.276
67.103
68.088
68.502
65.604
65.173
65.108
66.126
64.008
68.556
69.234
70.679
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
28.61
29.48
27.22
27.60
29.79
26.61
25.69
25.71
22.47
23.40
25.76
24.25
23.82
25.55
28.35
30.88
31.15
32.21
24.12
23.28
21.51
21.18
25.74
26.79
26.36
27.67
25.58
27.69
29.02
20.63
21.98
22.14
22.96
22.68
20.80
24.69
23.87
29.15
25.24
27.26
21.47
24.80
25.30
26.43
26.48
25.63
27.07
24.44
28.12
32.59
34.01
31.59
34.57
37.17
41.47
42.60
42.74
35.40
37.08
38.92
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2206
2207
2208
2209
2210
2211
2212
2213
2214
2215
2216
2217
2218
2219
2220
2221
2222
2223
2224
2225
2226
2227
2228
2229
2230
2231
2232
2233
2234
2235
2236
2237
2238
2239
2240
2241
2242
2243
2244
2245
2246
2247
2248
2249
2250
2251
2252
2253
2254
2255
2256
2257
2258
2259
2260
2261
2262
2263
2264
2265
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
OG
N
CA
ASP
ASP
ASP
ASP
ASP
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PRO
PRO
PRO
PRO
PRO
PRO
PRO
VAL
VAL
VAL
VAL
VAL
VAL
VAL
SER
SER
SER
SER
SER
SER
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
THR
THR
THR
THR
THR
THR
THR
SER
SER
SER
SER
SER
SER
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
272
272
272
272
272
273
273
273
273
273
273
273
273
273
273
273
274
274
274
274
274
274
274
275
275
275
275
275
275
275
276
276
276
276
276
276
277
277
277
277
277
277
277
277
277
278
278
278
278
278
278
278
279
279
279
279
279
279
280
280
52.315
52.764
53.276
54.478
52.477
54.446
54.597
55.938
56.978
54.420
53.187
52.520
52.734
51.426
51.620
50.975
55.937
54.747
53.921
54.452
55.343
56.841
57.110
52.735
51.865
52.474
52.624
50.465
49.682
49.661
52.701
53.146
51.844
51.464
54.250
54.582
51.183
49.935
50.316
49.449
49.054
47.809
47.701
47.845
46.805
51.564
51.964
52.820
52.565
52.535
51.452
53.946
53.770
54.670
54.670
55.181
56.112
56.155
54.149
54.221
44.683
46.328
47.112
47.466
47.396
43.840
43.311
43.671
43.131
41.807
41.430
42.379
40.122
42.000
39.773
40.708
44.508
45.026
45.993
46.426
45.827
45.594
45.288
46.426
47.282
48.697
49.425
47.481
48.536
46.176
49.159
50.530
50.957
50.536
50.713
52.068
51.741
52.428
53.893
54.691
52.445
53.332
53.960
52.921
53.028
54.345
55.672
55.792
56.676
56.426
57.294
57.121
54.894
55.142
54.193
54.583
55.324
56.523
52.961
52.132
71.373
69.004
67.772
67.730
66.853
71.052
72.388
72.975
72.545
72.461
73.267
74.019
73.227
74.745
73.945
74.706
74.031
74.739
73.899
72.858
75.889
75.836
74.396
74.367
73.559
73.415
74.427
74.215
73.402
74.414
72.172
71.954
71.366
70.274
70.862
70.553
72.191
71.861
71.495
71.081
73.101
73.161
74.563
75.721
76.748
71.799
71.346
70.077
69.265
72.611
73.027
72.517
69.766
68.618
67.407
66.334
69.101
69.878
67.483
66.296
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
39.69
38.61
42.39
43.06
40.82
39.33
37.77
39.47
36.98
35.55
34.21
32.05
33.59
32.06
31.50
32.81
40.34
40.93
40.42
40.17
41.63
41.55
42.28
41.59
43.78
44.92
44.35
44.10
44.99
43.93
44.43
44.30
44.60
46.04
44.00
39.92
44.00
44.40
47.29
48.94
43.53
43.19
45.91
46.51
46.80
48.62
49.76
49.66
49.00
51.69
51.88
52.74
48.84
48.69
46.07
43.97
49.35
49.46
43.89
42.92
O
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
O
C
N
C
C
O
C
O
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2266
2267
2268
2269
2270
2271
2272
2273
2274
2275
2276
2277
2278
2279
2280
2281
2282
2283
2284
2285
2286
2287
2288
2289
2290
2291
2292
2293
2294
2295
2296
2297
2298
2299
2300
2301
2302
2303
2304
2305
2306
2307
2308
2309
2310
2311
2312
2313
2314
2315
2316
2317
2318
2319
2320
2321
2322
2323
2324
2325
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
THR
THR
THR
THR
THR
THR
THR
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
THR
THR
THR
THR
THR
THR
THR
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
280
280
280
280
280
280
280
280
280
281
281
281
281
281
281
281
282
282
282
282
282
282
282
282
283
283
283
283
283
283
283
283
283
283
283
283
284
284
284
284
284
284
284
284
284
285
285
285
285
285
285
285
286
286
286
286
286
286
286
286
52.919
52.768
55.385
56.430
57.418
56.677
57.245
58.583
56.433
51.981
50.641
50.428
49.290
49.644
49.801
48.161
51.540
51.469
50.629
50.272
52.873
52.937
52.590
53.392
50.216
49.402
48.022
47.525
49.384
48.501
47.502
48.733
46.804
48.028
47.083
46.447
47.479
46.157
45.144
44.774
45.473
46.188
45.294
44.277
45.632
44.839
43.922
42.852
42.669
44.761
43.866
45.941
42.007
41.132
41.704
41.084
40.747
39.637
38.318
39.940
51.370
50.364
51.157
51.221
50.056
48.799
47.612
47.462
46.565
51.788
51.210
49.811
49.360
52.282
53.260
51.915
49.080
47.826
46.624
45.671
47.421
46.867
47.549
45.593
46.706
45.693
45.908
47.050
45.914
47.049
46.711
48.391
47.685
49.382
49.016
49.965
44.821
44.859
45.732
45.513
43.483
42.489
41.714
42.240
40.583
46.780
47.819
48.005
47.163
49.096
50.196
49.349
49.005
49.533
49.637
49.089
50.920
51.607
51.351
52.425
66.249
66.967
66.427
65.316
65.431
65.397
65.636
65.732
65.779
65.405
65.432
64.826
64.622
65.006
66.038
64.925
64.543
63.794
64.291
63.572
63.482
62.042
61.034
61.988
65.546
66.163
65.542
65.524
67.696
68.250
69.135
67.963
69.802
68.641
69.597
70.398
64.969
64.308
65.048
66.225
63.883
62.892
61.898
61.448
61.533
64.288
64.677
63.580
62.696
64.995
65.003
64.102
63.748
62.724
61.294
60.369
63.245
62.476
62.808
61.386
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
42.76
41.90
43.13
44.44
44.11
47.18
47.22
45.59
48.75
42.61
42.89
43.50
43.21
43.40
43.81
43.59
43.66
43.21
42.69
42.10
42.01
44.78
43.91
43.11
42.04
40.21
38.17
35.46
41.97
42.54
42.27
41.76
41.35
42.72
42.32
37.72
38.69
39.31
39.48
39.60
37.06
34.29
31.09
28.17
29.31
38.75
36.76
36.39
35.70
35.64
36.39
37.68
37.40
38.91
39.94
40.01
39.25
39.85
40.04
40.68
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2326
2327
2328
2329
2330
2331
2332
2333
2334
2335
2336
2337
2338
2339
2340
2341
2342
2343
2344
2345
2346
2347
2348
2349
2350
2351
2352
2353
2354
2355
2356
2357
2358
2359
2360
2361
2362
2363
2364
2365
2366
2367
2368
2369
2370
2371
2372
2373
2374
2375
2376
2377
2378
2379
2380
2381
2382
2383
2384
2385
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
CD
N
CA
PHE
PHE
PHE
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ALA
ALA
ALA
ALA
ALA
MET
MET
MET
MET
MET
MET
MET
MET
PRO
PRO
PRO
PRO
PRO
PRO
PRO
LYS
LYS
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
286
286
286
287
287
287
287
287
288
288
288
288
288
288
288
289
289
289
289
289
289
289
289
289
290
290
290
290
290
290
290
291
291
291
291
291
291
291
292
292
292
292
292
293
293
293
293
293
293
293
293
294
294
294
294
294
294
294
295
295
37.318
38.916
37.607
42.786
43.509
44.970
45.182
42.961
45.992
47.377
47.963
49.049
48.448
48.012
48.964
47.341
47.917
46.968
47.320
48.421
47.256
47.733
47.125
48.825
45.772
44.869
45.408
45.287
43.429
42.395
43.095
45.870
46.563
45.716
46.138
47.769
47.805
46.305
44.458
43.548
42.424
41.427
42.955
42.484
41.425
41.988
42.142
40.596
39.883
38.851
38.693
42.303
42.830
41.787
40.779
43.618
42.837
42.536
41.952
40.743
51.807
52.893
52.552
50.403
50.456
50.826
51.239
51.596
50.862
50.831
51.842
51.617
50.559
49.434
51.861
53.033
54.050
54.531
55.426
55.210
55.905
56.670
56.528
57.461
53.936
54.505
53.791
52.562
54.056
54.783
54.299
54.371
53.603
53.417
52.891
54.461
55.541
55.755
53.853
53.833
52.850
52.849
55.199
52.055
51.085
49.683
49.400
51.658
53.001
53.397
55.171
48.736
47.396
46.311
46.314
47.079
47.707
49.052
45.316
44.547
61.971
60.571
60.847
61.046
59.751
60.071
61.223
58.913
59.204
59.717
60.754
61.345
58.618
57.647
57.963
60.903
61.783
62.900
63.685
60.920
60.196
58.954
57.877
59.035
63.093
64.104
65.353
65.326
63.773
64.629
62.308
66.491
67.545
68.805
69.843
67.857
66.804
66.605
68.694
69.810
69.564
70.275
69.939
68.497
68.237
67.928
66.746
67.064
67.274
65.830
66.055
68.822
68.480
68.303
69.029
69.712
70.827
70.227
67.425
67.088
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
39.92
41.88
40.90
38.33
37.98
38.93
40.36
37.91
37.61
41.21
42.93
43.72
43.10
42.69
44.92
44.16
43.00
41.92
39.94
44.48
46.03
49.04
50.58
48.55
40.89
38.95
40.13
41.95
36.13
34.92
35.70
39.24
37.92
37.98
37.85
38.82
40.63
39.46
35.82
33.77
33.61
33.96
34.50
33.44
33.11
32.00
33.74
33.19
33.21
33.69
31.47
30.74
30.17
29.71
29.08
30.75
31.48
30.91
29.60
27.63
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2386
2387
2388
2389
2390
2391
2392
2393
2394
2395
2396
2397
2398
2399
2400
2401
2402
2403
2404
2405
2406
2407
2408
2409
2410
2411
2412
2413
2414
2415
2416
2417
2418
2419
2420
2421
2422
2423
2424
2425
2426
2427
2428
2429
2430
2431
2432
2433
2434
2435
2436
2437
2438
2439
2440
2441
2442
2443
2444
2445
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
N
CA
C
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
THR
THR
THR
THR
THR
THR
THR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
PRO
PRO
PRO
PRO
PRO
PRO
PRO
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
295
295
295
295
295
295
295
296
296
296
296
296
296
296
296
297
297
297
297
297
297
297
297
297
297
297
298
298
298
298
298
298
298
299
299
299
299
299
299
299
299
299
300
300
300
300
300
300
300
300
301
301
301
301
301
301
301
302
302
302
40.509
41.440
40.684
41.783
41.494
40.416
39.133
39.263
38.926
38.976
38.481
37.487
37.050
35.553
37.574
39.600
39.634
38.295
38.234
40.741
41.168
42.079
43.466
44.152
43.549
45.468
37.211
35.909
35.954
34.942
34.875
35.408
34.489
37.075
37.234
37.390
37.006
38.448
38.393
39.508
40.617
39.252
37.999
38.343
37.054
36.230
39.206
39.732
38.950
41.038
36.848
35.568
35.282
34.141
35.674
36.680
37.703
36.321
36.127
35.689
43.384
42.636
44.085
43.173
42.708
41.632
42.011
43.207
42.114
40.858
40.837
42.220
43.169
43.136
42.734
39.800
38.500
37.773
36.733
37.681
36.597
35.585
35.995
35.990
35.738
36.203
38.219
37.506
36.001
35.320
38.058
37.976
39.473
35.487
34.068
33.380
32.220
33.825
34.605
34.239
34.764
33.416
34.047
33.413
33.097
34.004
34.372
33.775
33.374
33.666
31.911
31.563
32.289
32.389
30.058
29.625
30.743
32.877
33.777
35.152
68.010
68.312
65.653
65.132
63.692
63.587
64.179
68.421
69.314
68.461
67.326
69.772
70.826
70.820
72.176
68.967
68.332
68.296
68.953
68.933
68.002
68.681
68.640
67.518
66.354
67.565
67.594
67.480
67.249
67.352
66.481
65.197
66.765
66.780
66.618
67.974
68.159
65.745
64.446
63.493
63.663
62.607
68.959
70.229
70.962
71.085
71.033
72.325
73.175
72.534
71.531
72.157
73.492
73.974
72.320
71.267
71.335
74.091
75.218
74.673
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
25.73
26.22
26.35
26.92
25.00
23.32
27.47
25.20
25.68
24.85
27.66
22.34
19.57
18.66
15.05
22.46
20.38
20.70
20.31
19.33
18.37
15.48
11.19
14.10
15.10
17.32
21.63
19.71
20.54
21.03
17.60
17.84
20.43
22.59
25.10
26.45
27.59
27.65
30.03
29.34
30.90
25.97
25.88
23.43
24.20
25.74
22.87
22.39
22.03
22.93
24.06
23.43
23.29
22.54
23.17
22.97
22.63
22.42
24.83
23.78
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2446
2447
2448
2449
2450
2451
2452
2453
2454
2455
2456
2457
2458
2459
2460
2461
2462
2463
2464
2465
2466
2467
2468
2469
2470
2471
2472
2473
2474
2475
2476
2477
2478
2479
2480
2481
2482
2483
2484
2485
2486
2487
2488
2489
2490
2491
2492
2493
2494
2495
2496
2497
2498
2499
2500
2501
2502
2503
2504
2505
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
302
302
302
302
302
302
303
303
303
303
303
303
303
304
304
304
304
304
304
304
304
304
305
305
305
305
305
305
305
305
305
306
306
306
306
306
306
306
306
306
306
306
306
307
307
307
307
307
307
307
307
308
308
308
308
308
308
308
308
308
34.648
37.441
37.950
39.467
39.927
40.184
36.403
35.983
34.543
33.691
36.899
36.461
38.315
34.263
32.894
31.907
31.058
32.881
31.468
31.417
31.908
31.010
32.011
31.019
31.029
29.963
30.860
29.787
28.392
27.384
28.311
32.145
32.082
31.075
30.026
33.405
33.309
34.156
32.378
34.079
32.301
33.177
33.189
31.269
30.429
29.019
28.045
30.992
32.445
32.959
32.711
28.829
27.475
26.925
25.754
27.377
27.789
27.887
28.031
28.207
35.650
33.928
32.703
32.629
31.502
33.647
35.753
37.005
36.955
37.755
37.420
38.765
37.526
36.002
35.692
35.700
36.589
34.374
34.024
33.115
31.713
31.030
34.814
34.851
36.122
36.507
33.519
32.590
32.607
32.351
32.857
36.887
38.172
39.018
39.384
38.857
40.158
41.202
40.322
42.378
41.509
42.527
43.678
39.171
40.067
39.502
40.236
40.200
40.511
40.455
41.850
38.213
37.719
38.149
38.520
36.221
35.760
34.414
36.671
33.992
75.109
75.999
76.747
76.980
77.235
76.894
73.697
73.067
72.582
72.964
71.948
71.391
72.462
71.723
71.356
72.522
72.552
70.541
70.149
68.957
69.250
70.159
73.518
74.599
75.479
76.009
75.368
74.733
75.400
74.719
76.616
75.538
76.185
75.405
75.965
76.265
77.054
76.748
78.068
77.463
78.766
78.477
79.236
74.079
73.298
73.218
73.064
71.911
71.829
70.400
72.468
73.427
73.560
74.900
74.915
73.342
71.939
71.682
70.915
70.424
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.47
28.19
28.73
31.35
32.54
28.74
22.65
22.02
22.37
23.25
20.20
20.57
21.50
22.65
25.37
25.80
25.21
24.42
22.92
25.43
25.53
27.41
27.34
28.81
26.24
22.16
28.41
29.60
32.38
30.04
33.97
22.85
19.18
21.76
21.95
17.08
21.16
22.21
21.40
21.78
22.74
21.10
19.07
22.96
20.95
22.62
24.03
19.12
19.40
19.83
15.68
22.92
24.28
22.87
22.53
27.42
28.77
29.51
29.56
29.18
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2506
2507
2508
2509
2510
2511
2512
2513
2514
2515
2516
2517
2518
2519
2520
2521
2522
2523
2524
2525
2526
2527
2528
2529
2530
2531
2532
2533
2534
2535
2536
2537
2538
2539
2540
2541
2542
2543
2544
2545
2546
2547
2548
2549
2550
2551
2552
2553
2554
2555
2556
2557
2558
2559
2560
2561
2562
2563
2564
2565
CE2
CZ
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
PHE
PHE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ALA
ALA
ALA
ALA
ALA
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
308
308
309
309
309
309
309
309
309
309
310
310
310
310
310
310
310
311
311
311
311
311
312
312
312
312
312
312
312
312
312
312
312
313
313
313
313
313
313
313
313
313
313
313
314
314
314
314
314
314
314
314
314
314
314
314
314
314
315
315
28.351
28.432
27.695
27.139
26.897
25.806
27.983
28.089
29.208
27.076
27.763
27.482
26.173
25.386
28.609
28.350
29.842
25.977
24.746
23.568
22.565
24.877
23.621
22.508
22.171
20.977
22.709
22.864
23.000
24.387
24.924
24.201
26.229
23.167
22.927
22.041
20.951
24.192
23.979
24.993
22.857
24.924
22.784
23.815
22.507
21.776
20.370
19.409
22.608
23.760
25.049
23.637
25.731
24.930
22.630
25.261
22.947
24.258
20.169
18.840
36.234
34.891
38.200
38.720
40.217
40.619
38.467
36.991
36.525
36.302
41.037
42.413
42.519
43.431
42.936
44.281
43.043
41.633
41.564
41.231
41.930
40.450
40.275
39.924
40.985
41.202
38.639
37.532
36.200
35.888
34.745
33.800
34.568
41.630
42.754
43.773
44.071
43.473
44.579
45.495
44.630
46.401
45.543
46.429
44.270
45.320
44.879
45.669
45.918
46.733
46.322
47.795
47.118
47.994
48.602
49.011
49.633
49.841
43.565
43.097
69.656
69.419
76.005
77.236
77.090
77.514
78.427
78.787
78.958
78.914
76.441
76.009
75.260
75.476
75.136
74.480
75.991
74.298
73.563
74.455
74.307
72.561
75.415
76.341
77.403
77.664
77.079
76.104
76.808
77.080
76.658
76.038
76.826
78.069
78.966
78.305
78.802
79.394
80.445
80.674
81.264
81.718
82.300
82.535
77.156
76.480
76.071
76.076
75.364
75.942
75.800
76.773
76.571
77.163
77.231
78.015
78.091
78.479
75.918
75.607
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
27.85
29.05
20.39
18.95
17.75
21.47
18.30
21.33
20.21
21.90
15.53
10.81
11.67
13.20
13.22
9.34
15.72
11.63
12.71
16.84
20.31
14.17
19.51
19.39
20.89
22.44
17.15
22.91
26.48
24.51
24.03
21.16
24.59
19.49
18.66
17.50
13.91
21.16
27.46
32.63
31.36
35.27
34.96
36.85
18.08
19.34
21.19
22.05
15.94
17.94
19.60
18.81
17.82
18.38
23.37
22.23
24.49
24.69
22.05
21.33
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2566
2567
2568
2569
2570
2571
2572
2573
2574
2575
2576
2577
2578
2579
2580
2581
2582
2583
2584
2585
2586
2587
2588
2589
2590
2591
2592
2593
2594
2595
2596
2597
2598
2599
2600
2601
2602
2603
2604
2605
2606
2607
2608
2609
2610
2611
2612
2613
2614
2615
2616
2617
2618
2619
2620
2621
2622
2623
2624
2625
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
MET
MET
MET
MET
MET
MET
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLY
GLY
GLY
GLY
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
315
315
315
315
315
315
316
316
316
316
316
316
316
316
316
317
317
317
317
317
317
317
317
317
318
318
318
318
319
319
319
319
319
319
319
319
320
320
320
320
320
320
320
320
321
321
321
321
322
322
322
322
322
322
322
322
322
322
322
322
18.060
16.848
18.832
18.939
18.604
20.285
18.676
17.946
17.354
16.203
18.812
18.971
20.166
20.652
20.625
18.205
17.780
16.644
16.031
18.958
20.130
19.770
19.602
19.695
16.332
15.036
15.092
14.075
16.293
16.507
15.924
15.807
17.979
18.759
18.474
20.184
15.576
14.998
15.923
15.432
13.714
12.867
11.901
13.203
17.239
18.000
19.269
19.441
20.171
21.504
21.685
20.953
22.528
22.433
21.614
23.084
21.732
22.592
23.895
22.880
42.804
42.693
41.903
42.426
41.150
40.603
42.633
42.619
43.992
44.150
42.272
40.770
40.372
39.228
41.215
44.983
46.361
46.718
47.772
47.277
46.993
46.892
47.872
45.630
45.956
46.146
46.579
46.887
46.585
47.103
46.186
44.987
47.348
46.078
48.293
46.269
46.701
45.868
45.675
45.520
46.499
47.093
46.480
48.187
45.636
45.350
46.116
47.224
45.545
46.099
46.614
46.193
44.998
44.329
43.261
44.726
42.992
43.835
45.759
43.978
76.850
76.709
74.673
73.271
72.042
72.154
78.037
79.311
79.500
79.911
80.497
80.687
81.553
81.438
82.344
79.230
79.191
78.221
78.393
79.024
79.976
81.463
82.211
81.879
77.180
76.536
75.081
74.462
74.504
73.166
72.102
72.343
72.913
72.956
73.968
72.469
70.919
69.875
68.679
67.562
69.351
70.417
70.839
70.813
68.797
67.608
67.503
67.994
66.765
66.751
65.334
64.413
66.983
68.332
68.509
69.470
69.779
70.383
69.879
71.719
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.02
21.56
24.87
24.73
24.31
18.17
21.82
22.24
21.09
21.76
21.69
25.87
29.70
26.36
33.43
20.99
19.60
17.15
13.84
22.63
28.56
33.69
37.08
33.87
17.89
17.76
15.69
14.10
14.42
12.31
14.46
17.59
7.87
4.36
8.97
7.03
14.15
11.90
9.91
13.49
11.61
14.53
16.04
19.12
6.98
7.68
9.80
8.32
10.09
13.20
13.58
14.08
15.01
17.48
18.27
18.20
22.84
20.22
16.11
18.46
C
O
C
C
S
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
N
C
C
O
C
C
C
C
N
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2626
2627
2628
2629
2630
2631
2632
2633
2634
2635
2636
2637
2638
2639
2640
2641
2642
2643
2644
2645
2646
2647
2648
2649
2650
2651
2652
2653
2654
2655
2656
2657
2658
2659
2660
2661
2662
2663
2664
2665
2666
2667
2668
2669
2670
2671
2672
2673
2674
2675
2676
2677
2678
2679
2680
2681
2682
2683
2684
2685
CZ3
CH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
TRP
TRP
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ALA
ALA
ALA
ALA
ALA
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
322
322
323
323
323
323
323
323
323
323
323
323
323
324
324
324
324
324
324
324
324
325
325
325
325
325
325
325
325
326
326
326
326
326
326
326
327
327
327
327
327
328
328
328
328
328
328
328
328
329
329
329
329
329
329
329
329
329
330
330
24.179
23.659
22.672
23.138
24.594
25.208
22.979
23.303
24.797
25.196
26.460
26.776
27.416
25.176
26.451
27.608
27.741
26.383
25.448
25.431
25.858
28.522
29.521
30.663
31.141
30.005
31.254
31.161
32.450
30.980
32.035
31.843
32.783
33.422
34.466
33.475
30.571
30.131
31.010
31.524
28.752
31.191
32.017
33.423
34.036
31.972
32.561
33.179
32.334
34.012
35.310
35.271
36.279
36.253
36.806
37.641
38.774
37.161
34.146
34.122
45.935
45.049
47.487
47.845
47.464
47.863
49.353
49.972
49.999
51.139
51.593
52.579
51.075
46.701
46.072
46.715
46.652
44.623
43.752
42.384
43.632
47.234
48.163
47.302
46.487
49.064
49.856
50.754
49.594
47.597
47.034
45.547
44.780
47.405
47.333
48.791
45.150
43.770
42.809
41.805
43.705
43.199
42.465
42.150
41.415
43.039
44.402
44.687
45.294
42.767
42.341
41.520
41.440
43.535
44.046
45.321
45.238
46.400
40.916
39.862
71.206
72.116
65.145
63.824
63.978
64.963
63.633
62.294
62.038
61.217
61.206
60.381
62.001
63.063
63.299
62.572
61.340
62.906
63.685
63.071
65.131
63.385
62.919
62.507
63.296
64.034
63.707
62.899
64.245
61.230
60.411
60.440
60.483
60.877
59.786
61.412
60.379
60.476
59.697
60.196
59.881
58.447
57.549
57.916
57.175
56.183
56.042
55.018
57.002
58.921
59.396
60.670
61.355
59.501
58.187
58.354
58.850
57.981
61.034
62.044
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.47
18.63
10.77
11.03
11.83
13.14
9.69
13.24
16.19
18.10
19.55
19.60
19.41
13.22
13.70
14.40
15.33
13.43
14.46
16.86
16.67
14.01
14.33
12.96
11.78
18.47
21.03
25.71
21.88
12.98
9.29
8.78
7.21
8.84
12.47
14.27
10.23
9.52
10.37
7.34
9.31
12.85
14.35
14.09
15.47
19.12
21.49
25.39
22.78
14.57
14.46
13.66
11.41
13.69
14.59
19.77
23.39
19.45
13.84
17.42
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
O
O
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2686
2687
2688
2689
2690
2691
2692
2693
2694
2695
2696
2697
2698
2699
2700
2701
2702
2703
2704
2705
2706
2707
2708
2709
2710
2711
2712
2713
2714
2715
2716
2717
2718
2719
2720
2721
2722
2723
2724
2725
2726
2727
2728
2729
2730
2731
2732
2733
2734
2735
2736
2737
2738
2739
2740
2741
2742
2743
2744
2745
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD
VAL
VAL
VAL
VAL
VAL
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ALA
ALA
ALA
ALA
ALA
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ARG
ARG
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
330
330
330
330
330
331
331
331
331
331
331
331
331
332
332
332
332
332
332
332
332
332
332
333
333
333
333
333
334
334
334
334
334
334
334
334
334
334
334
335
335
335
335
335
335
335
335
335
335
335
335
335
335
336
336
336
336
336
336
336
33.492
32.530
33.499
32.994
32.387
33.987
33.819
32.400
31.634
34.661
34.341
34.358
34.098
32.079
30.693
30.166
29.009
30.526
30.586
29.580
31.689
30.028
31.292
31.052
30.619
30.153
28.986
31.772
30.905
30.365
29.002
28.053
31.278
30.882
29.783
31.620
29.382
31.237
30.096
28.814
27.541
26.408
25.280
27.590
28.380
29.519
28.094
29.963
29.157
27.417
29.573
27.860
28.924
26.737
25.717
25.251
24.058
26.274
25.636
26.590
38.593
38.639
40.242
41.674
39.345
37.422
36.156
35.642
35.799
35.110
34.834
35.759
33.665
34.850
34.507
33.650
33.772
33.766
34.644
34.951
35.348
35.834
36.075
32.872
31.994
32.834
32.661
31.189
33.802
34.800
35.286
35.162
36.007
37.055
37.877
37.157
38.737
38.060
38.833
35.748
36.361
35.369
35.728
37.071
38.358
38.483
39.457
39.667
40.276
39.619
41.261
40.587
41.406
34.096
33.079
32.786
32.726
31.843
31.754
30.852
61.449
60.677
63.431
63.519
63.900
61.887
61.194
61.068
62.009
61.884
63.363
64.186
63.690
60.039
59.791
60.900
61.287
58.468
57.240
56.432
56.841
55.574
55.838
61.514
62.570
63.741
64.056
63.039
64.296
65.213
64.751
65.530
65.329
66.369
66.202
67.539
67.188
68.521
68.349
63.507
63.151
63.125
63.472
61.814
61.893
61.170
62.659
61.471
62.344
63.858
63.201
64.733
64.401
62.921
62.993
64.406
64.701
62.419
61.120
60.500
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.54
19.77
17.69
21.41
18.38
22.40
21.37
21.92
24.38
23.10
23.95
21.66
22.82
19.98
17.14
16.76
17.51
19.30
19.78
19.66
19.99
21.92
20.01
14.52
14.61
14.16
14.33
19.12
13.22
12.52
14.04
15.38
14.57
18.15
19.32
21.90
19.23
22.04
23.02
11.99
10.07
11.10
9.24
11.36
12.15
12.55
13.11
12.22
14.57
14.54
14.60
14.33
14.26
11.47
13.94
14.22
14.31
12.63
12.67
12.41
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2746
2747
2748
2749
2750
2751
2752
2753
2754
2755
2756
2757
2758
2759
2760
2761
2762
2763
2764
2765
2766
2767
2768
2769
2770
2771
2772
2773
2774
2775
2776
2777
2778
2779
2780
2781
2782
2783
2784
2785
2786
2787
2788
2789
2790
2791
2792
2793
2794
2795
2796
2797
2798
2799
2800
2801
2802
2803
2804
2805
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG1
ARG
ARG
ARG
ARG
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
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
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
336
336
336
336
337
337
337
337
337
337
337
337
337
338
338
338
338
338
338
338
338
338
338
338
339
339
339
339
339
339
339
339
339
339
339
340
340
340
340
340
340
340
340
340
340
340
341
341
341
341
341
341
341
341
342
342
342
342
342
342
26.346
27.251
28.476
26.865
26.190
25.841
25.152
24.057
27.027
27.234
28.519
28.609
29.446
25.733
25.063
23.608
22.780
25.802
25.312
26.004
24.177
25.536
23.721
24.412
23.239
21.845
21.063
19.929
21.746
20.319
19.979
18.590
18.203
16.907
19.092
21.676
21.028
20.761
19.608
21.880
21.236
22.069
23.397
24.458
24.386
25.645
21.735
21.548
20.430
19.482
22.826
22.804
22.583
24.083
20.508
19.661
18.225
17.296
20.178
19.149
30.960
30.619
30.167
30.714
32.700
32.304
33.504
33.312
31.848
30.420
29.723
28.503
30.387
34.704
35.963
35.879
35.893
37.141
38.506
39.176
39.077
40.386
40.308
40.964
35.740
35.575
34.568
34.835
35.177
35.460
35.050
35.342
36.482
36.669
37.409
33.429
32.384
32.965
32.950
31.076
29.853
28.545
28.752
28.003
26.952
28.345
33.596
34.132
35.166
35.059
34.753
35.400
34.355
36.163
36.141
37.328
36.935
37.285
38.277
39.179
59.103
58.205
58.496
56.954
65.338
66.682
67.249
67.776
67.504
67.054
67.463
67.320
67.896
67.067
67.315
66.860
67.775
66.698
67.165
68.135
66.619
68.550
67.048
68.022
65.565
65.149
65.983
66.379
63.701
63.280
61.870
61.579
61.021
60.815
60.666
66.334
67.124
68.477
68.883
67.218
67.935
67.941
68.499
68.182
67.384
68.644
69.115
70.448
70.499
71.278
70.899
72.226
73.285
72.466
69.586
69.599
69.379
70.105
68.481
67.834
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
15.77
17.22
12.89
20.28
14.84
14.29
15.70
14.76
13.99
16.92
20.59
24.57
21.16
15.46
16.35
17.49
18.76
16.46
15.57
15.72
17.40
13.95
16.26
16.59
16.13
14.80
16.95
17.48
13.06
13.38
7.78
9.88
8.21
2.00
2.00
17.06
16.05
12.99
10.82
19.34
23.58
22.18
20.30
19.40
20.03
20.09
9.85
8.88
10.89
9.80
5.53
7.49
13.82
8.90
11.67
9.42
10.38
6.45
9.60
11.00
N
C
N
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2806
2807
2808
2809
2810
2811
2812
2813
2814
2815
2816
2817
2818
2819
2820
2821
2822
2823
2824
2825
2826
2827
2828
2829
2830
2831
2832
2833
2834
2835
2836
2837
2838
2839
2840
2841
2842
2843
2844
2845
2846
2847
2848
2849
2850
2851
2852
2853
2854
2855
2856
2857
2858
2859
2860
2861
2862
2863
2864
2865
CG2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
VAL
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
SER
SER
SER
SER
SER
SER
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
342
343
343
343
343
343
343
343
343
343
344
344
344
344
344
344
345
345
345
345
345
345
345
345
346
346
346
346
346
346
346
346
347
347
347
347
347
347
347
348
348
348
348
348
348
348
348
349
349
349
349
349
350
350
350
350
350
350
350
350
21.225
18.067
16.735
15.941
14.738
16.788
16.146
16.817
15.803
16.331
16.638
16.005
15.728
14.633
16.825
18.173
16.640
16.289
15.128
14.215
17.466
18.801
19.800
18.758
15.060
13.935
13.498
14.138
14.330
13.194
12.200
13.299
12.342
11.874
11.962
12.227
10.389
10.295
11.333
11.642
11.731
12.939
12.908
10.449
9.225
9.171
8.297
14.012
15.153
15.782
16.070
16.134
15.722
16.398
17.902
18.448
15.922
16.050
15.222
15.539
39.164
36.022
35.900
35.096
35.327
35.203
36.056
37.379
37.965
39.081
34.363
33.642
34.550
34.490
32.463
32.894
35.430
36.396
37.255
37.565
37.222
36.514
37.466
35.295
37.639
38.408
37.991
38.383
39.876
40.809
40.395
42.105
37.380
36.957
38.076
37.777
36.677
36.223
37.134
39.341
40.509
41.488
42.617
41.298
40.604
40.360
40.355
41.140
42.019
41.929
40.861
41.571
42.991
43.119
43.150
43.587
44.429
44.854
44.008
46.267
69.092
68.449
67.900
68.893
68.971
66.550
65.494
65.186
64.244
63.501
69.782
70.869
72.065
72.632
71.289
71.375
72.473
73.500
72.967
73.733
73.960
74.122
74.661
75.016
71.684
71.215
69.823
68.868
71.205
70.766
70.165
71.051
69.608
68.300
67.239
66.065
68.571
69.998
70.640
67.610
66.737
66.871
66.327
66.812
66.254
65.046
67.029
67.592
67.620
66.244
65.745
68.635
65.492
64.223
64.364
65.368
63.664
62.247
61.319
62.174
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
12.47
13.97
16.69
17.22
19.44
16.12
17.27
17.67
18.83
20.69
18.88
19.46
17.67
18.67
20.08
23.20
17.17
17.53
19.58
21.56
14.09
14.83
12.48
17.38
19.56
21.55
21.97
22.24
26.51
30.02
31.04
31.58
23.23
24.12
23.42
24.18
27.15
26.93
27.44
20.88
18.61
16.22
14.62
21.33
25.15
27.01
30.66
11.61
9.25
10.56
13.15
9.88
11.59
8.31
9.20
9.64
9.67
11.19
9.19
9.80
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2866
2867
2868
2869
2870
2871
2872
2873
2874
2875
2876
2877
2878
2879
2880
2881
2882
2883
2884
2885
2886
2887
2888
2889
2890
2891
2892
2893
2894
2895
2896
2897
2898
2899
2900
2901
2902
2903
2904
2905
2906
2907
2908
2909
2910
2911
2912
2913
2914
2915
2916
2917
2918
2919
2920
2921
2922
2923
2924
2925
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLY
GLY
GLY
GLY
ALA
ALA
ALA
ALA
ALA
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ASP
ASP
ASP
ASP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
351
351
351
351
351
351
351
351
352
352
352
352
352
352
352
353
353
353
353
354
354
354
354
354
355
355
355
355
355
355
355
355
356
356
356
356
356
356
356
356
356
356
356
356
356
356
357
357
357
357
357
357
357
357
357
357
358
358
358
358
18.646
20.112
20.473
20.336
20.728
20.458
22.213
20.933
20.937
21.093
22.560
23.225
20.278
20.517
18.840
23.122
24.558
25.062
24.337
26.346
26.961
28.031
29.055
27.676
27.909
29.032
28.850
27.750
28.910
28.834
30.018
27.454
29.923
29.794
30.626
31.754
30.213
29.998
31.076
28.840
30.597
29.306
27.534
28.520
26.770
27.243
30.102
30.438
29.356
28.577
31.806
32.005
31.558
32.875
32.159
32.952
29.258
28.110
28.032
28.943
42.735
42.816
43.400
42.698
41.395
40.801
41.380
39.361
44.637
45.243
45.541
45.873
46.499
47.367
46.129
45.548
45.609
46.789
47.406
47.082
48.155
47.501
47.156
49.053
47.266
46.792
47.589
47.744
45.249
44.396
44.656
43.728
48.103
48.945
48.327
48.722
50.394
50.877
50.799
51.330
51.190
51.558
51.633
52.154
52.227
52.493
47.151
46.358
45.293
45.230
45.744
44.628
43.383
44.716
42.704
43.511
44.450
43.568
42.661
41.914
63.348
63.354
62.000
61.004
63.490
64.835
63.142
64.879
61.871
60.565
60.368
61.332
60.602
59.407
60.611
59.182
59.077
58.281
57.497
58.445
57.714
56.887
57.458
58.676
55.594
54.810
53.535
53.019
54.519
55.725
53.691
55.695
52.978
51.790
50.691
50.375
51.971
53.390
54.221
53.991
55.345
55.265
53.708
56.230
54.671
55.913
50.409
49.261
49.242
50.219
49.366
50.366
50.297
51.418
51.248
51.906
48.209
48.114
49.343
49.702
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
9.15
9.87
11.22
12.89
7.22
4.73
3.52
9.21
8.29
5.52
5.75
8.63
6.23
11.67
4.66
8.09
9.99
12.82
15.10
11.29
12.82
16.34
20.11
13.88
16.78
19.12
19.28
18.53
22.38
23.98
23.35
30.60
20.50
23.06
24.25
24.70
22.72
22.02
19.95
21.15
20.84
19.25
21.87
16.85
20.59
18.06
24.25
24.53
25.03
26.32
26.00
25.60
25.58
24.58
26.21
26.04
23.32
25.06
25.86
25.63
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2926
2927
2928
2929
2930
2931
2932
2933
2934
2935
2936
2937
2938
2939
2940
2941
2942
2943
2944
2945
2946
2947
2948
2949
2950
2951
2952
2953
2954
2955
2956
2957
2958
2959
2960
2961
2962
2963
2964
2965
2966
2967
2968
2969
2970
2971
2972
2973
2974
2975
2976
2977
2978
2979
2980
2981
2982
2983
2984
2985
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
OG
N
CA
C
O
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
N
CA
C
O
CB
CG
OD1
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
SER
SER
SER
SER
SER
SER
GLY
GLY
GLY
GLY
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
MET
MET
MET
MET
MET
MET
MET
MET
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
358
358
358
358
359
359
359
359
359
360
360
360
360
360
360
361
361
361
361
362
362
362
362
362
362
362
362
362
362
362
362
362
362
363
363
363
363
363
363
363
363
364
364
364
364
364
364
364
364
365
365
365
365
366
366
366
366
366
366
366
28.174
27.033
27.213
25.988
26.848
26.643
25.843
25.443
25.804
25.623
24.865
25.355
24.525
24.931
26.305
26.648
27.193
26.507
26.478
25.891
25.250
23.739
23.005
25.711
27.204
27.634
28.233
28.938
29.327
28.410
30.599
29.688
30.775
23.178
21.738
21.105
19.939
21.273
21.408
20.923
22.824
21.823
21.360
20.272
19.873
22.496
23.586
22.956
24.187
19.771
18.872
19.473
18.747
20.780
21.336
22.125
22.484
22.127
23.451
23.925
42.741
41.757
40.947
41.769
42.687
42.183
40.887
40.352
43.234
40.294
39.064
37.880
37.066
38.656
38.591
37.779
36.734
36.704
35.681
37.820
37.953
37.991
37.686
39.264
39.321
38.898
39.661
38.945
39.391
40.255
39.680
40.564
40.281
38.260
38.377
37.065
37.020
39.509
40.965
41.225
41.362
35.959
34.617
34.064
32.937
33.568
33.787
33.902
32.810
34.729
34.066
33.855
33.908
33.635
33.208
34.256
33.984
31.893
31.926
32.987
46.842
46.571
45.661
47.228
49.914
51.236
51.162
52.191
51.933
49.979
49.830
50.668
51.062
48.412
48.079
51.019
51.882
53.255
53.944
53.644
54.924
54.713
55.652
55.584
55.889
57.106
55.038
57.006
55.810
53.828
55.416
53.424
54.201
53.530
53.443
53.030
52.634
52.534
52.970
54.374
52.958
53.275
52.915
53.804
53.595
52.816
51.766
50.060
49.362
54.832
55.760
57.136
58.112
57.242
58.502
59.257
60.397
58.369
57.589
57.189
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
26.03
25.97
30.01
26.17
24.76
20.64
18.86
19.01
21.59
16.75
12.93
13.10
14.08
11.83
12.11
13.37
14.15
16.70
19.09
15.12
12.38
13.01
12.18
8.59
8.29
7.44
7.76
10.02
7.46
6.06
3.87
4.36
2.00
13.58
11.83
12.51
12.48
11.88
11.46
12.16
12.16
15.60
18.28
16.22
17.94
23.12
27.55
32.27
31.39
15.07
13.96
14.60
13.14
15.19
15.81
16.70
17.70
15.35
17.45
19.63
C
C
O
O
N
C
C
O
C
N
C
C
O
C
O
N
C
C
O
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
S
C
N
C
C
O
N
C
C
O
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
2986
2987
2988
2989
2990
2991
2992
2993
2994
2995
2996
2997
2998
2999
3000
3001
3002
3003
3004
3005
3006
3007
3008
3009
3010
3011
3012
3013
3014
3015
3016
3017
3018
3019
3020
3021
3022
3023
3024
3025
3026
3027
3028
3029
3030
3031
3032
3033
3034
3035
3036
3037
3038
3039
3040
3041
3042
3043
3044
3045
OD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
OD1
ND2
N
CA
ASP
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
SER
SER
SER
SER
SER
SER
VAL
VAL
VAL
VAL
VAL
VAL
VAL
MET
MET
MET
MET
MET
MET
MET
MET
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
366
367
367
367
367
367
367
367
367
367
368
368
368
368
368
368
368
368
368
368
368
369
369
369
369
369
369
369
369
370
370
370
370
370
370
371
371
371
371
371
371
371
372
372
372
372
372
372
372
372
373
373
373
373
373
373
373
373
374
374
24.031
22.500
23.233
22.566
22.369
24.599
25.444
26.625
27.717
26.462
22.025
21.513
20.186
19.946
22.231
23.736
24.370
24.472
25.721
25.814
26.438
19.286
18.041
18.088
17.209
16.906
16.790
17.026
16.462
19.006
19.075
20.347
20.901
17.986
18.087
20.882
22.024
21.652
20.536
23.300
23.792
23.145
22.611
22.397
22.396
23.286
23.582
23.819
22.311
22.445
21.430
21.402
22.310
21.809
19.996
19.918
20.915
18.723
23.614
24.416
30.865
35.416
36.374
37.737
37.954
36.542
35.310
35.206
35.656
34.605
38.617
39.896
39.985
39.244
41.027
41.085
41.750
40.648
42.000
40.933
41.595
40.883
41.027
41.979
41.941
41.411
40.557
39.369
41.088
42.923
43.900
44.661
44.585
44.875
45.330
45.403
46.262
47.681
47.974
45.862
44.514
45.881
48.577
49.981
50.016
49.430
50.794
50.767
51.262
52.985
50.659
50.642
51.713
52.741
50.855
50.348
50.127
50.086
51.535
52.615
57.381
58.701
59.520
59.870
61.071
58.918
59.157
58.207
58.532
57.031
59.007
59.447
58.756
57.817
58.819
58.856
57.824
59.927
57.875
59.962
58.951
59.102
58.355
57.160
56.297
59.264
60.498
60.448
61.542
57.163
56.109
56.286
57.369
56.307
57.635
55.348
55.620
55.302
54.840
54.832
55.341
53.301
55.510
55.173
53.660
53.028
55.666
57.142
57.967
57.575
53.026
51.570
51.026
50.601
50.981
49.559
48.884
49.057
50.912
50.369
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.88
15.94
13.63
15.17
18.33
10.92
13.24
15.14
17.05
13.68
13.19
11.15
11.33
13.63
9.14
10.78
13.89
12.54
10.31
11.61
11.02
11.84
13.24
13.46
14.42
12.63
15.42
15.32
16.94
13.21
14.78
15.59
18.13
15.07
21.57
15.75
15.40
15.93
14.23
18.41
20.91
20.29
16.63
15.95
16.00
17.27
15.43
15.40
17.65
14.62
14.68
14.50
12.94
13.43
13.11
14.79
16.20
14.85
14.25
14.76
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
S
C
N
C
C
O
C
C
O
N
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3046
3047
3048
3049
3050
3051
3052
3053
3054
3055
3056
3057
3058
3059
3060
3061
3062
3063
3064
3065
3066
3067
3068
3069
3070
3071
3072
3073
3074
3075
3076
3077
3078
3079
3080
3081
3082
3083
3084
3085
3086
3087
3088
3089
3090
3091
3092
3093
3094
3095
3096
3097
3098
3099
3100
3101
3102
3103
3104
3105
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG
N
CA
C
O
CB
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
SER
SER
SER
SER
SER
SER
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
374
374
374
374
374
374
374
374
374
374
375
375
375
375
375
375
375
375
376
376
376
376
376
376
376
376
376
376
376
377
377
377
377
377
377
377
377
377
377
377
378
378
378
378
378
378
378
378
378
379
379
379
379
379
379
380
380
380
380
380
24.073
24.135
25.902
26.506
27.590
26.069
28.304
26.766
27.899
28.669
23.627
23.386
22.220
22.257
23.104
24.151
25.570
24.059
21.209
20.117
20.719
20.288
19.006
17.846
17.957
16.621
16.845
15.511
15.622
21.733
22.230
22.860
22.480
23.309
23.307
24.699
24.622
25.696
26.922
25.532
23.701
24.389
23.370
23.382
25.352
26.421
27.589
27.592
28.513
22.359
21.353
20.649
20.473
20.293
20.819
20.305
19.442
20.247
19.748
18.520
52.907
54.062
52.373
51.350
51.714
50.041
50.767
49.083
49.453
48.479
51.915
52.106
53.031
53.840
50.779
49.927
50.417
48.485
53.045
54.016
55.379
56.369
53.644
54.603
55.624
54.346
56.344
55.070
56.064
55.473
56.781
57.324
58.402
56.744
58.117
58.589
60.010
60.786
60.294
62.088
56.536
56.988
57.396
58.506
55.863
55.360
54.562
54.246
54.265
56.576
56.817
58.091
58.896
55.725
54.435
58.380
59.520
60.794
61.798
59.413
48.940
48.549
50.457
49.504
48.729
49.496
48.027
48.784
48.095
47.505
48.154
46.721
46.504
45.603
46.021
45.295
45.420
45.711
47.346
47.246
47.569
46.972
48.249
48.488
49.404
47.905
49.763
48.289
49.223
48.431
48.791
47.538
47.090
49.882
50.501
50.788
51.055
51.098
50.976
51.246
46.883
45.680
44.606
44.118
45.175
46.160
45.577
44.385
46.336
44.358
43.356
43.725
42.814
43.397
43.239
44.980
45.202
45.154
44.677
46.442
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.13
16.31
18.94
23.45
25.02
24.25
24.72
24.13
23.39
25.82
13.97
11.54
12.82
14.98
8.94
4.23
2.00
2.00
15.27
17.77
18.91
21.36
16.63
14.81
13.56
13.80
12.20
12.52
9.65
19.98
22.51
20.35
22.65
25.99
24.33
24.32
25.11
24.81
23.16
26.36
18.80
18.44
16.54
15.35
18.79
15.54
16.38
13.93
18.59
15.33
16.65
16.33
19.71
16.09
19.25
12.88
11.50
11.30
13.07
10.69
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3106
3107
3108
3109
3110
3111
3112
3113
3114
3115
3116
3117
3118
3119
3120
3121
3122
3123
3124
3125
3126
3127
3128
3129
3130
3131
3132
3133
3134
3135
3136
3137
3138
3139
3140
3141
3142
3143
3144
3145
3146
3147
3148
3149
3150
3151
3152
3153
3154
3155
3156
3157
3158
3159
3160
3161
3162
3163
3164
3165
CG1
CG2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
N
VAL
VAL
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
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
THR
THR
THR
THR
THR
THR
THR
GLY
GLY
GLY
GLY
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
380
380
381
381
381
381
381
381
381
381
382
382
382
382
382
382
382
382
382
382
382
383
383
383
383
383
383
383
383
383
383
383
384
384
384
384
384
384
384
384
384
384
384
385
385
385
385
385
386
386
386
386
386
386
386
387
387
387
387
388
17.599
19.268
21.524
22.339
22.399
22.000
23.785
23.876
24.745
25.232
22.889
23.038
21.782
21.811
23.670
24.959
25.434
26.484
27.272
28.472
26.848
20.678
19.485
18.972
18.953
18.401
17.145
17.200
15.910
16.024
14.725
14.794
18.599
17.925
18.876
18.537
17.108
16.147
16.385
14.993
15.421
14.055
14.261
20.004
20.783
21.713
21.414
21.644
22.683
23.655
23.122
23.798
24.966
24.569
26.113
21.991
21.503
22.236
21.677
23.460
58.210
59.307
60.791
62.006
62.407
63.508
61.725
61.440
62.845
60.766
61.501
61.730
62.129
63.231
60.583
60.319
59.066
59.379
58.395
58.709
57.110
61.374
61.775
63.111
64.083
60.722
61.068
61.479
60.844
61.561
60.943
61.286
63.170
64.318
65.473
66.626
63.912
62.783
61.531
63.012
60.559
62.021
60.794
65.230
66.355
66.801
67.821
65.960
66.046
66.549
66.562
67.021
65.719
64.391
66.121
65.958
65.968
64.941
64.409
64.580
46.341
47.738
45.512
45.486
44.030
43.682
45.929
47.371
45.576
47.550
43.187
41.768
41.057
40.516
41.072
41.774
41.205
40.286
39.884
39.385
39.937
41.104
40.368
40.889
40.139
40.385
39.597
38.296
40.172
37.605
39.466
38.155
42.172
42.778
43.101
42.832
43.980
43.663
44.172
42.931
43.997
42.759
43.300
43.764
44.199
43.124
42.552
45.363
42.645
41.664
40.219
39.298
41.650
41.901
42.537
39.904
38.538
37.675
36.699
38.049
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
10.16
14.04
10.90
12.95
15.64
15.26
11.71
12.32
9.41
15.22
17.07
15.97
16.42
19.47
14.11
14.40
16.78
22.87
28.74
32.20
28.72
13.66
14.52
16.05
18.05
13.58
12.22
13.33
17.24
15.91
11.76
12.21
17.75
15.47
16.60
15.19
10.76
11.28
11.51
13.28
15.27
10.40
11.44
16.37
18.22
17.00
20.66
21.23
17.17
18.12
18.40
15.92
15.99
17.72
14.64
20.09
22.32
21.23
24.17
19.81
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
O
C
N
C
C
O
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3166
3167
3168
3169
3170
3171
3172
3173
3174
3175
3176
3177
3178
3179
3180
3181
3182
3183
3184
3185
3186
3187
3188
3189
3190
3191
3192
3193
3194
3195
3196
3197
3198
3199
3200
3201
3202
3203
3204
3205
3206
3207
3208
3209
3210
3211
3212
3213
3214
3215
3216
3217
3218
3219
3220
3221
3222
3223
3224
3225
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ALA
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
388
388
388
388
388
388
388
388
389
389
389
389
389
389
389
389
390
390
390
390
390
390
390
390
390
390
391
391
391
391
391
392
392
392
392
392
392
392
392
392
393
393
393
393
393
393
393
393
393
393
393
394
394
394
394
394
394
394
394
394
24.292
23.790
24.558
25.698
25.802
27.219
27.888
27.650
22.636
22.183
20.753
20.085
22.308
21.435
23.770
21.111
20.164
18.819
17.933
18.430
18.702
19.353
18.946
20.572
19.894
20.861
16.635
15.739
16.030
15.876
14.345
16.514
16.889
17.976
17.747
17.231
15.841
15.737
14.709
16.634
19.155
20.196
19.645
20.081
21.403
22.576
23.460
24.410
25.524
25.829
26.337
18.665
18.092
17.527
17.942
17.006
16.483
15.121
17.356
14.629
63.773
62.430
61.765
63.701
63.099
63.099
62.084
64.071
61.866
60.737
61.045
61.853
59.408
59.425
59.124
58.105
60.398
60.790
59.622
58.531
61.086
60.059
58.836
60.223
58.231
59.080
59.779
58.751
57.373
56.447
59.110
57.208
55.900
55.286
54.234
55.918
55.906
56.043
56.565
55.630
55.915
55.544
55.424
54.529
56.472
56.059
54.932
54.551
53.818
53.394
53.491
56.228
56.098
54.710
53.960
57.105
57.206
57.343
57.196
57.452
37.217
36.661
35.961
37.805
39.167
39.710
39.515
40.331
36.980
36.190
35.768
36.405
36.957
38.200
37.264
38.913
34.772
34.368
34.663
34.927
32.887
32.029
31.793
31.460
31.113
30.925
34.586
35.031
34.519
35.277
34.674
33.292
32.789
33.627
34.209
31.310
30.651
29.138
28.714
28.391
33.717
34.686
36.115
36.833
34.603
35.461
34.952
35.996
35.787
34.557
36.808
36.558
37.887
38.010
38.886
38.112
39.543
39.745
40.616
41.010
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
20.08
20.31
24.33
22.43
23.86
25.76
30.54
22.26
16.20
14.38
16.52
17.00
11.39
11.81
7.92
16.12
14.08
15.75
16.16
21.21
17.48
16.65
16.69
16.98
17.84
16.13
15.79
16.18
17.61
18.44
22.31
18.47
19.47
18.37
19.28
20.86
25.86
27.74
27.34
28.36
17.81
15.34
15.67
17.15
13.84
14.60
19.96
23.61
26.60
30.21
24.94
14.30
13.69
15.82
17.35
14.48
11.70
7.44
12.64
4.27
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3226
3227
3228
3229
3230
3231
3232
3233
3234
3235
3236
3237
3238
3239
3240
3241
3242
3243
3244
3245
3246
3247
3248
3249
3250
3251
3252
3253
3254
3255
3256
3257
3258
3259
3260
3261
3262
3263
3264
3265
3266
3267
3268
3269
3270
3271
3272
3273
3274
3275
3276
3277
3278
3279
3280
3281
3282
3283
3284
3285
CE2
CZ
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
N
CA
C
O
CB
PHE
PHE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ALA
ALA
ALA
ALA
ALA
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
394
394
395
395
395
395
395
395
395
395
396
396
396
396
396
397
397
397
397
397
397
397
397
397
398
398
398
398
398
398
398
398
399
399
399
399
399
399
399
400
400
400
400
400
400
400
400
400
400
400
401
401
401
401
401
402
402
402
402
402
16.835
15.485
16.624
16.012
17.058
16.856
15.093
14.082
14.273
13.056
18.161
19.140
19.688
19.631
20.282
20.062
20.796
19.913
20.290
21.358
22.316
23.369
23.074
24.505
18.718
17.656
17.456
17.602
16.366
16.082
17.242
14.831
17.123
16.923
18.079
17.877
16.376
15.227
16.016
19.294
20.440
20.515
20.853
21.735
22.922
24.160
25.301
26.331
26.262
27.520
20.188
20.404
19.434
19.881
20.399
18.127
17.219
17.313
16.853
15.770
57.303
57.423
54.372
53.054
51.950
50.858
52.997
51.853
50.774
52.058
52.201
51.175
50.951
49.827
51.609
51.978
51.795
51.165
50.170
53.159
53.757
54.688
55.474
54.602
51.715
51.095
49.619
48.771
51.844
53.015
53.963
53.744
49.323
47.956
46.985
45.844
47.984
48.818
46.586
47.387
46.528
46.254
45.133
47.231
46.297
47.064
46.174
46.222
46.814
45.784
47.192
46.973
46.011
45.085
48.282
46.125
45.271
43.800
43.004
45.686
41.869
42.054
37.095
36.949
36.825
37.373
35.716
35.678
36.243
35.052
36.124
35.992
37.379
37.851
35.088
38.114
39.354
40.414
41.030
39.817
38.780
39.338
40.241
38.878
40.599
41.366
41.104
41.993
41.138
42.084
42.279
41.650
39.841
39.356
39.452
39.838
37.975
38.093
37.521
39.139
39.332
40.805
41.134
38.937
38.941
38.566
38.430
39.282
40.472
38.894
41.716
43.157
43.820
44.482
43.941
43.631
44.367
44.091
44.890
44.258
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
10.84
8.72
20.28
23.63
22.07
23.18
27.07
30.41
36.59
33.87
21.00
21.43
20.40
20.48
24.45
19.02
15.75
14.09
14.61
16.37
12.26
14.46
13.19
13.50
10.71
12.07
14.18
12.83
12.16
13.99
10.91
15.03
17.51
17.43
16.75
14.15
18.39
20.34
17.93
17.27
18.88
21.33
23.98
17.19
19.77
21.02
23.93
28.74
30.80
31.53
20.93
20.32
17.71
15.58
20.38
13.59
13.14
10.81
12.54
18.36
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3286
3287
3288
3289
3290
3291
3292
3293
3294
3295
3296
3297
3298
3299
3300
3301
3302
3303
3304
3305
3306
3307
3308
3309
3310
3311
3312
3313
3314
3315
3316
3317
3318
3319
3320
3321
3322
3323
3324
3325
3326
3327
3328
3329
3330
3331
3332
3333
3334
3335
3336
3337
3338
3339
3340
3341
3342
3343
3344
3345
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
ARG
ARG
ARG
ARG
ARG
ARG
MET
MET
MET
MET
MET
MET
MET
MET
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
402
402
402
402
402
402
403
403
403
403
403
403
403
403
404
404
404
404
404
404
404
404
405
405
405
405
405
405
405
405
405
405
405
405
406
406
406
406
406
406
406
407
407
407
407
407
407
407
407
407
408
408
408
408
408
408
408
408
408
409
15.189
13.686
12.996
13.055
12.535
13.583
17.997
18.051
19.426
19.872
17.989
16.718
15.402
14.047
20.194
21.286
20.894
21.586
21.945
23.227
23.059
23.768
19.743
19.512
18.153
17.257
19.527
20.791
20.711
22.017
21.846
23.159
23.060
24.182
17.952
16.648
15.697
16.008
16.935
18.267
19.019
14.467
13.537
13.280
13.050
12.282
11.643
10.557
9.372
10.919
13.533
13.256
14.233
13.848
13.390
12.445
13.032
13.966
12.556
15.468
45.474
45.551
45.278
46.145
45.792
47.369
43.389
41.989
41.556
40.487
41.817
42.266
41.060
42.108
42.398
41.917
40.835
39.838
43.056
43.653
44.211
44.755
40.943
40.190
39.499
39.911
41.080
41.880
43.247
41.273
44.018
42.044
43.408
44.183
38.445
37.892
38.986
39.901
37.098
36.495
37.631
38.848
39.923
40.183
41.332
39.590
38.350
37.758
37.928
37.110
39.208
39.419
40.459
41.367
38.178
37.028
36.101
36.450
34.874
40.392
42.889
43.038
41.791
40.786
39.610
40.963
43.045
42.631
43.102
42.716
41.103
40.395
40.572
40.967
43.800
44.595
45.558
45.679
45.344
44.769
43.384
45.637
46.207
47.446
47.425
46.683
48.708
48.930
48.935
49.016
48.959
49.028
49.003
49.050
48.233
48.540
48.900
49.639
49.772
49.454
48.808
48.502
48.685
50.175
50.562
47.942
48.511
47.636
47.947
46.658
51.056
52.468
52.958
53.689
53.331
52.972
51.940
51.238
51.822
52.471
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.50
25.26
26.42
26.37
25.48
27.47
12.23
11.20
9.05
9.54
12.27
11.89
20.22
15.79
6.53
6.59
5.67
4.80
6.58
12.21
14.65
13.02
7.59
10.23
12.52
13.22
9.20
10.21
11.41
13.42
10.83
13.06
11.08
9.59
12.26
10.62
9.72
10.45
10.01
10.62
11.25
11.04
15.82
19.27
21.28
15.16
15.98
17.76
17.01
12.16
20.90
22.25
22.12
23.84
23.73
26.82
26.27
28.59
27.76
20.11
C
C
N
C
N
N
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3346
3347
3348
3349
3350
3351
3352
3353
3354
3355
3356
3357
3358
3359
3360
3361
3362
3363
3364
3365
3366
3367
3368
3369
3370
3371
3372
3373
3374
3375
3376
3377
3378
3379
3380
3381
3382
3383
3384
3385
3386
3387
3388
3389
3390
3391
3392
3393
3394
3395
3396
3397
3398
3399
3400
3401
3402
3403
3404
3405
CA
C
O
CB
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD1
CD2
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
409
409
409
409
410
410
410
410
410
411
411
411
411
411
411
411
411
411
412
412
412
412
413
413
413
413
413
413
413
413
414
414
414
414
414
414
414
414
414
414
414
414
414
414
415
415
415
415
415
415
415
415
416
416
416
416
416
416
416
416
16.407
16.023
16.010
17.800
15.660
15.584
14.497
14.766
15.165
13.386
12.213
12.435
11.594
11.030
10.499
9.564
8.354
10.121
13.585
13.821
15.238
15.731
15.927
17.246
17.032
16.033
17.939
18.087
18.557
19.060
17.973
17.706
18.013
19.177
18.534
17.940
16.667
18.529
16.429
17.503
19.708
17.617
19.828
18.795
16.997
17.220
17.589
16.740
16.011
15.810
16.724
14.649
18.880
19.329
19.617
20.273
20.509
21.945
22.841
22.429
41.450
42.721
43.794
41.049
42.681
43.926
44.798
45.938
43.673
44.149
44.859
45.616
46.428
43.883
43.369
42.138
42.218
40.964
45.452
46.171
46.704
46.872
46.987
47.556
48.968
49.616
47.596
46.302
46.582
45.407
49.498
50.785
51.798
51.938
50.991
50.392
49.919
50.387
49.636
49.906
50.836
49.881
50.795
50.325
52.449
53.421
54.777
55.566
53.484
52.163
51.634
51.553
55.037
56.290
57.419
57.138
56.004
56.216
56.414
55.129
52.762
52.017
52.612
52.361
50.743
49.976
50.548
50.908
48.516
50.891
51.307
52.595
52.989
51.414
50.054
50.064
49.793
50.372
53.250
54.491
54.584
55.705
53.480
53.608
54.053
53.729
52.302
51.616
50.244
52.333
54.795
55.403
54.316
53.926
56.688
57.962
57.999
59.192
59.246
59.991
59.755
61.362
61.123
61.911
53.761
52.725
53.293
53.676
51.863
51.157
50.547
51.218
53.393
53.911
52.892
51.888
54.807
54.357
55.555
53.444
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
21.02
21.36
22.00
20.57
21.04
23.51
23.33
23.58
24.47
23.55
25.11
25.44
29.21
28.07
33.78
34.44
32.28
33.85
22.10
18.25
17.17
16.53
13.80
12.32
12.65
12.22
12.53
12.90
17.71
14.74
14.27
12.52
12.03
13.15
14.28
14.58
14.79
17.73
14.46
18.73
18.69
20.30
19.16
20.28
8.62
8.39
6.71
6.18
6.63
10.02
12.80
4.37
6.49
10.75
11.43
11.77
13.30
15.84
13.56
16.19
C
C
O
C
N
C
C
O
C
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3406
3407
3408
3409
3410
3411
3412
3413
3414
3415
3416
3417
3418
3419
3420
3421
3422
3423
3424
3425
3426
3427
3428
3429
3430
3431
3432
3433
3434
3435
3436
3437
3438
3439
3440
3441
3442
3443
3444
3445
3446
3447
3448
3449
3450
3451
3452
3453
3454
3455
3456
3457
3458
3459
3460
3461
3462
3463
3464
3465
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
SER
SER
SER
SER
SER
SER
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
THR
THR
THR
THR
THR
THR
THR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
417
417
417
417
417
417
417
417
418
418
418
418
418
418
418
418
419
419
419
419
419
419
420
420
420
420
420
420
420
420
420
420
421
421
421
421
421
421
421
421
422
422
422
422
422
422
422
423
423
423
423
423
423
423
423
423
424
424
424
424
19.225
19.672
21.051
21.844
18.769
17.328
16.504
17.228
21.356
22.653
23.070
22.310
22.511
21.299
21.132
20.527
24.231
24.605
25.612
26.220
25.236
25.893
26.009
26.924
28.337
29.249
26.919
27.089
26.192
28.293
26.795
28.054
28.558
29.854
29.801
30.839
30.180
30.665
31.731
30.018
28.631
28.498
28.098
27.511
27.356
26.147
27.424
28.146
27.565
26.069
25.596
27.983
28.010
26.929
26.635
26.387
25.326
23.916
22.986
23.313
58.705
59.852
60.298
60.693
61.059
60.829
62.075
60.326
60.382
60.898
60.292
59.476
62.379
62.774
63.962
61.967
60.587
60.064
60.978
61.791
58.709
58.224
60.692
61.509
61.439
61.992
61.066
59.550
58.580
58.952
57.435
57.671
60.731
60.650
61.405
61.575
59.189
58.364
58.686
57.368
61.891
62.417
63.865
64.248
61.696
62.209
60.204
64.594
65.922
65.694
64.647
66.734
66.062
66.456
67.645
65.544
66.667
66.490
66.653
67.459
53.111
52.307
52.711
51.872
52.350
51.936
52.060
50.521
53.991
54.433
55.759
56.280
54.596
55.394
55.476
55.909
56.325
57.623
58.282
57.595
57.423
58.578
59.523
60.309
59.764
60.361
61.786
62.024
61.835
62.320
61.952
62.242
58.654
57.989
56.615
55.946
57.729
58.930
59.470
59.285
56.158
54.819
54.904
55.925
54.123
54.685
54.288
53.788
53.817
53.834
53.411
52.598
51.208
50.179
49.986
49.549
54.343
54.724
53.544
52.684
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
11.27
10.94
11.11
12.01
7.59
10.70
11.97
12.79
12.16
12.80
13.70
15.96
12.55
12.96
14.50
14.01
12.84
14.44
16.67
18.97
16.62
23.44
17.62
17.07
19.78
22.72
14.67
15.67
13.06
12.88
11.29
13.41
24.33
26.07
25.14
23.09
28.30
28.44
33.22
26.55
22.77
22.65
23.77
25.73
21.66
17.04
23.54
23.00
21.42
20.58
19.16
23.57
27.41
26.39
24.03
24.67
21.08
22.03
19.91
20.88
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
O
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3466
3467
3468
3469
3470
3471
3472
3473
3474
3475
3476
3477
3478
3479
3480
3481
3482
3483
3484
3485
3486
3487
3488
3489
3490
3491
3492
3493
3494
3495
3496
3497
3498
3499
3500
3501
3502
3503
3504
3505
3506
3507
3508
3509
3510
3511
3512
3513
3514
3515
3516
3517
3518
3519
3520
3521
3522
3523
3524
3525
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
OG
N
CA
C
O
CB
SG
N
CA
C
O
N
CA
C
O
N
CA
C
O
CB
CG
OD1
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
SER
SER
SER
SER
SER
SER
CYS
CYS
CYS
CYS
CYS
CYS
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
ASN
ASN
ASN
ASN
ASN
ASN
ASN
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
424
424
424
424
424
424
424
425
425
425
425
425
425
425
425
425
425
425
426
426
426
426
426
426
426
426
427
427
427
427
427
427
427
428
428
428
428
428
428
429
429
429
429
429
429
430
430
430
430
431
431
431
431
432
432
432
432
432
432
432
23.547
22.905
22.855
23.008
21.980
20.732
22.219
21.805
21.282
20.775
20.746
20.097
19.706
20.584
18.463
20.197
18.100
18.940
20.682
20.217
21.431
21.311
19.468
18.521
18.186
17.226
22.618
23.829
23.968
24.243
25.050
24.857
26.365
23.707
23.773
22.936
23.424
23.334
23.750
21.716
20.966
21.320
20.594
19.492
19.040
22.430
22.881
21.747
21.415
21.051
20.072
18.776
17.791
18.635
17.334
16.365
16.460
17.429
16.128
15.086
67.519
66.987
68.133
67.612
67.229
67.293
66.775
66.077
65.966
67.302
67.488
64.987
64.591
63.868
64.907
63.429
64.484
63.729
68.330
69.593
70.274
70.826
70.497
71.564
71.338
71.675
70.211
70.663
69.960
70.656
70.367
71.130
70.740
68.655
67.892
68.514
68.557
66.446
65.863
69.012
69.678
71.142
71.930
69.605
67.919
71.518
72.900
73.821
74.797
73.426
74.282
74.127
74.615
73.466
73.483
72.544
71.324
73.135
73.425
72.790
55.766
57.038
58.057
59.392
60.119
59.676
61.321
53.415
52.078
51.652
50.449
51.988
50.554
49.758
50.065
48.514
48.822
48.059
52.487
51.930
51.329
50.240
52.894
52.306
50.839
53.128
51.944
51.290
49.970
49.015
52.123
53.300
51.424
49.878
48.634
47.515
46.375
48.810
50.021
47.777
46.733
46.650
46.023
47.033
47.489
47.295
47.422
47.835
47.175
48.869
49.436
48.704
49.254
47.561
46.902
47.605
47.615
45.387
44.627
44.817
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
23.89
25.35
22.57
18.98
16.58
17.48
13.04
19.13
18.35
17.95
21.53
20.35
20.38
20.92
18.98
20.65
17.93
19.60
17.67
17.80
17.71
19.03
17.75
15.75
12.87
12.54
17.47
16.75
16.45
17.86
19.26
20.82
22.83
16.70
18.93
18.79
19.84
19.46
23.44
17.08
17.76
18.68
18.83
16.75
18.18
16.89
18.01
18.83
21.42
18.10
18.30
18.28
22.71
19.11
20.43
19.55
22.43
20.16
20.73
19.37
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
O
N
C
C
O
C
S
N
C
C
O
N
C
C
O
N
C
C
O
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3526
3527
3528
3529
3530
3531
3532
3533
3534
3535
3536
3537
3538
3539
3540
3541
3542
3543
3544
3545
3546
3547
3548
3549
3550
3551
3552
3553
3554
3555
3556
3557
3558
3559
3560
3561
3562
3563
3564
3565
3566
3567
3568
3569
3570
3571
3572
3573
3574
3575
3576
3577
3578
3579
3580
3581
3582
3583
3584
3585
ND2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
ASN
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
432
433
433
433
433
433
433
433
433
433
434
434
434
434
434
435
435
435
435
435
435
435
435
435
436
436
436
436
436
436
436
436
436
436
436
437
437
437
437
437
437
437
437
437
437
437
438
438
438
438
438
438
438
438
439
439
439
439
439
440
16.164
15.319
14.345
13.358
12.711
13.649
12.753
12.188
13.015
10.958
13.164
12.303
12.979
12.353
12.132
14.303
15.022
14.920
14.306
16.472
16.619
17.957
18.312
18.682
15.213
15.168
13.781
13.674
15.418
15.695
17.000
14.655
17.270
14.945
16.241
12.712
11.403
11.190
10.721
10.252
10.189
8.909
9.039
8.025
6.755
8.315
11.662
11.289
12.030
11.468
11.690
11.227
9.711
11.972
13.256
14.061
13.404
13.502
15.355
12.659
74.424
73.117
72.346
71.652
70.731
73.279
72.583
73.557
74.237
73.630
71.996
71.207
69.865
68.798
71.952
69.894
68.659
67.817
66.759
68.906
69.176
69.804
69.901
68.611
68.384
67.674
67.057
65.848
68.647
67.999
67.804
67.594
67.213
66.988
66.798
67.821
67.263
66.109
65.073
68.277
69.312
70.155
71.183
71.706
71.330
72.624
66.141
65.086
63.828
62.739
65.501
64.760
64.860
65.380
64.021
62.923
62.297
61.075
63.462
63.028
43.751
48.123
48.843
47.940
48.395
49.743
50.688
51.669
52.280
51.814
46.668
45.766
45.458
45.474
44.469
45.252
45.025
46.264
46.162
44.675
43.188
42.900
41.422
40.863
47.448
48.735
48.892
49.074
49.897
51.247
51.680
52.053
52.898
53.259
53.683
48.756
48.944
48.006
48.484
48.786
49.908
49.921
50.942
51.641
51.444
52.574
46.757
45.817
46.231
46.307
44.429
43.195
43.003
42.029
46.700
47.145
48.360
48.495
47.619
49.213
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
20.78
17.80
14.77
15.84
17.13
15.22
16.84
18.49
20.63
18.06
17.07
15.06
16.06
14.58
14.10
16.44
17.78
19.28
21.71
17.58
17.28
22.55
24.39
24.21
19.51
18.10
16.92
16.74
18.35
18.85
24.28
19.72
19.93
19.61
19.00
14.99
20.49
20.59
24.19
21.45
24.79
24.62
24.96
25.57
23.03
27.95
19.38
16.04
14.18
10.72
16.19
14.88
8.22
12.35
14.23
15.02
18.06
21.48
10.73
17.18
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3586
3587
3588
3589
3590
3591
3592
3593
3594
3595
3596
3597
3598
3599
3600
3601
3602
3603
3604
3605
3606
3607
3608
3609
3610
3611
3612
3613
3614
3615
3616
3617
3618
3619
3620
3621
3622
3623
3624
3625
3626
3627
3628
3629
3630
3631
3632
3633
3634
3635
3636
3637
3638
3639
3640
3641
3642
3643
3644
3645
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
VAL
VAL
VAL
VAL
VAL
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
MET
MET
MET
MET
MET
MET
MET
MET
THR
THR
THR
THR
THR
THR
THR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
440
440
440
440
440
440
441
441
441
441
441
441
441
441
442
442
442
442
442
442
442
442
442
442
442
443
443
443
443
443
443
443
443
443
444
444
444
444
444
444
444
444
445
445
445
445
445
445
445
446
446
446
446
446
446
446
446
446
446
446
11.987
10.699
10.387
11.730
10.821
13.080
10.036
8.788
9.155
8.409
8.116
6.653
5.891
6.470
10.357
10.848
11.060
10.383
12.167
12.700
13.948
11.960
14.487
12.498
13.769
11.967
12.359
11.213
11.288
13.223
13.809
14.646
15.549
14.409
10.135
9.005
8.106
7.174
8.209
8.895
9.495
10.904
8.187
7.484
8.270
7.652
6.565
7.424
5.579
9.595
10.338
10.431
9.983
11.683
12.504
12.087
13.693
12.899
14.504
14.112
62.408
61.783
60.654
63.450
62.922
63.808
62.375
61.796
60.479
59.521
62.726
62.476
63.776
61.758
60.366
59.092
58.206
57.191
59.241
57.883
57.504
57.083
56.361
55.931
55.584
58.560
57.706
57.057
55.880
58.447
57.596
58.411
57.850
59.710
57.792
57.336
56.361
55.807
58.482
59.346
58.478
59.472
56.331
55.313
54.187
53.349
55.956
56.616
56.901
54.129
53.025
51.796
51.826
53.522
52.558
52.178
52.101
51.375
51.306
50.956
50.344
49.869
50.251
51.419
52.523
51.992
48.879
48.368
47.700
47.823
47.365
47.082
47.086
45.779
47.126
46.673
47.865
47.946
45.921
45.500
45.907
44.653
45.390
44.160
44.519
48.784
49.907
50.616
50.884
50.906
52.010
53.015
53.634
53.245
50.841
51.634
50.902
51.476
52.247
53.315
54.787
55.122
49.582
48.838
48.217
47.586
47.852
46.935
48.563
48.222
47.599
48.525
49.678
47.255
46.447
45.202
46.945
44.426
46.178
44.912
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.69
14.31
14.26
13.22
15.03
14.02
17.78
19.66
19.57
20.40
16.83
15.80
13.46
19.25
18.44
18.02
19.37
22.32
16.53
13.77
14.22
12.50
14.05
11.56
15.48
16.18
12.89
11.68
8.99
14.30
13.65
15.49
16.47
14.48
11.12
10.65
10.72
9.78
9.85
9.07
11.10
3.06
12.74
12.64
12.16
15.06
14.83
18.38
15.52
10.17
9.56
11.67
14.17
8.19
9.21
12.18
12.66
12.51
13.85
11.84
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
S
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3646
3647
3648
3649
3650
3651
3652
3653
3654
3655
3656
3657
3658
3659
3660
3661
3662
3663
3664
3665
3666
3667
3668
3669
3670
3671
3672
3673
3674
3675
3676
3677
3678
3679
3680
3681
3682
3683
3684
3685
3686
3687
3688
3689
3690
3691
3692
3693
3694
3695
3696
3697
3698
3699
3700
3701
3702
3703
3704
3705
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLY
GLY
GLY
GLY
THR
THR
THR
THR
THR
THR
THR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
446
447
447
447
447
447
447
447
447
448
448
448
448
449
449
449
449
449
449
449
450
450
450
450
450
450
450
451
451
451
451
451
451
451
451
452
452
452
452
452
452
452
452
453
453
453
453
453
453
453
453
453
453
453
453
454
454
454
454
454
14.936
11.046
11.136
12.301
13.451
11.475
11.475
10.042
12.124
12.020
13.022
12.642
11.468
13.548
13.136
13.550
14.748
13.581
12.817
13.270
12.658
13.031
13.903
13.500
11.680
10.731
11.217
15.131
15.958
16.211
16.964
17.222
18.367
17.920
19.359
15.581
15.664
16.884
17.139
14.404
13.179
14.569
11.897
17.698
18.878
18.404
17.297
19.942
21.227
21.752
21.907
22.951
23.106
23.609
24.809
19.106
18.569
18.539
19.502
19.217
50.174
50.701
49.424
49.473
49.676
48.403
46.894
46.435
46.120
49.305
49.219
50.172
50.507
50.708
51.417
52.885
53.162
50.644
49.463
51.410
53.879
55.267
55.443
55.095
55.893
55.087
53.714
55.899
56.236
57.747
58.268
55.378
55.406
55.166
54.339
58.487
59.958
60.286
59.551
60.565
60.299
62.053
60.570
61.286
61.533
62.545
63.069
62.212
62.546
61.677
63.698
61.930
63.962
63.070
63.334
62.870
63.891
65.254
65.670
63.989
44.129
48.055
48.746
49.729
49.333
47.641
47.903
48.180
46.774
51.021
52.079
53.199
53.340
54.001
55.201
55.248
55.178
56.432
56.428
57.685
55.276
55.366
56.588
57.694
55.605
54.774
55.127
56.441
57.587
57.554
56.718
57.527
58.533
59.944
58.196
58.481
58.531
59.366
60.311
59.165
58.343
59.340
59.120
59.086
59.920
60.945
60.738
59.100
59.839
60.767
59.513
61.368
60.124
61.047
61.666
62.039
62.924
62.214
61.575
64.295
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.74
14.96
15.52
14.74
10.73
14.63
14.44
13.28
10.16
15.49
17.02
19.41
24.18
16.41
14.36
13.07
12.95
15.52
16.82
19.88
10.81
10.25
11.55
13.58
9.19
10.36
8.95
10.58
12.09
13.32
12.35
12.57
14.76
16.97
15.94
14.83
14.09
15.66
19.87
10.48
9.15
8.01
2.86
16.79
17.75
18.88
24.02
16.12
15.63
17.83
15.98
15.52
15.24
16.16
20.68
17.11
15.96
18.08
19.86
11.38
O
N
C
C
O
C
C
C
C
N
C
C
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3706
3707
3708
3709
3710
3711
3712
3713
3714
3715
3716
3717
3718
3719
3720
3721
3722
3723
3724
3725
3726
3727
3728
3729
3730
3731
3732
3733
3734
3735
3736
3737
3738
3739
3740
3741
3742
3743
3744
3745
3746
3747
3748
3749
3750
3751
3752
3753
3754
3755
3756
3757
3758
3759
3760
3761
3762
3763
3764
3765
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
N
CA
C
O
N
CA
C
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
GLY
GLY
GLY
GLY
MET
MET
MET
MET
MET
MET
MET
MET
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
454
454
454
454
454
454
454
455
455
455
455
456
456
456
456
456
456
456
456
457
457
457
457
457
457
457
457
457
458
458
458
458
458
458
458
458
459
459
459
459
460
460
460
460
460
460
460
460
461
461
461
461
461
462
462
462
462
463
463
463
20.560
20.656
21.692
21.884
22.925
23.003
24.216
17.406
17.508
16.886
16.199
16.873
16.438
14.928
14.478
16.844
18.345
18.680
19.176
14.077
12.672
12.477
11.400
11.897
12.442
13.410
14.598
12.972
13.477
13.272
14.240
13.988
13.174
14.258
11.869
15.703
15.246
15.950
17.454
18.116
18.099
19.477
20.487
20.509
19.858
19.224
19.964
21.666
21.284
22.371
23.679
23.783
22.608
24.720
26.028
27.024
26.635
28.323
29.334
29.547
64.690
66.062
63.915
66.651
64.508
65.868
66.425
65.907
67.279
67.509
68.521
66.545
66.849
67.056
67.837
65.819
65.557
64.526
66.333
66.493
66.879
68.357
68.894
66.314
65.198
65.585
65.762
65.652
69.068
70.494
71.332
72.523
70.939
70.495
70.394
70.994
70.820
71.621
71.736
72.571
70.925
71.252
70.931
69.803
70.635
71.418
70.838
71.236
71.889
71.580
71.332
71.696
72.809
70.822
70.714
70.055
69.444
70.167
69.396
68.057
64.370
64.447
64.347
64.397
64.305
64.253
63.911
62.131
61.744
60.409
60.250
59.496
58.145
58.156
57.337
57.140
57.041
56.471
57.516
59.016
59.019
59.220
58.938
60.191
61.030
62.138
61.878
63.278
59.713
59.840
59.015
58.938
61.341
62.306
61.889
62.130
58.290
57.295
57.494
56.870
58.283
58.540
57.430
56.934
59.839
60.930
62.459
62.182
56.942
56.006
56.705
57.859
55.118
56.066
56.699
55.760
54.765
56.007
55.271
55.982
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
7.64
6.02
8.60
7.97
6.32
9.17
13.24
16.79
18.26
19.97
23.46
18.32
16.41
19.03
22.79
17.32
21.54
20.26
19.10
19.32
18.12
18.29
21.21
18.80
22.44
20.53
17.14
21.90
17.01
19.45
20.55
23.99
18.84
18.00
16.59
18.92
20.38
19.22
21.16
23.40
20.50
22.30
23.28
24.22
25.34
27.69
34.28
31.43
22.45
21.24
19.09
21.29
23.94
19.19
18.64
21.19
21.09
24.06
26.25
27.50
C
C
C
C
C
C
O
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
N
C
C
O
C
C
S
C
N
C
C
O
C
N
C
C
O
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3766
3767
3768
3769
3770
3771
3772
3773
3774
3775
3776
3777
3778
3779
3780
3781
3782
3783
3784
3785
3786
3787
3788
3789
3790
3791
3792
3793
3794
3795
3796
3797
3798
3799
3800
3801
3802
3803
3804
3805
3806
3807
3808
3809
3810
3811
3812
3813
3814
3815
3816
3817
3818
3819
3820
3821
3822
3823
3824
3825
O
CB
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
SG
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
ALA
ALA
THR
THR
THR
THR
THR
THR
THR
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
CYS
CYS
CYS
CYS
CYS
CYS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
463
463
464
464
464
464
464
464
464
465
465
465
465
465
465
465
465
466
466
466
466
466
466
466
467
467
467
467
467
467
467
467
468
468
468
468
468
468
469
469
469
469
469
469
469
469
469
469
469
470
470
470
470
470
470
470
470
470
470
470
28.916
30.700
30.391
30.838
31.459
31.678
31.804
30.969
32.534
31.757
32.274
33.222
34.128
32.982
33.550
33.819
33.737
32.973
31.942
30.785
29.808
32.582
33.261
33.821
30.768
29.644
28.209
27.237
29.986
29.330
28.450
29.691
27.997
26.620
26.184
25.028
26.455
27.770
27.170
26.923
26.714
27.137
28.115
28.465
29.516
29.741
30.881
31.802
31.185
25.991
25.719
24.557
23.814
25.322
26.537
26.310
25.110
24.075
24.164
22.927
67.754
70.103
67.189
66.023
66.408
67.606
65.318
64.922
64.081
65.366
65.391
66.584
66.784
64.019
63.676
64.586
62.488
67.488
67.386
68.232
68.242
68.031
69.232
68.653
68.931
69.839
69.319
70.072
70.868
72.157
72.665
72.632
68.030
67.526
67.543
67.862
66.112
64.927
67.456
67.241
68.567
68.787
66.443
65.171
64.348
63.082
62.411
62.750
61.455
69.492
70.749
70.449
69.524
71.777
72.167
73.325
73.186
74.027
75.059
73.829
57.001
55.240
55.448
56.193
57.558
57.846
55.245
54.149
55.776
58.371
59.742
59.910
59.093
59.982
61.377
62.172
61.678
60.863
61.855
61.414
62.152
63.074
62.488
61.164
60.281
60.040
59.862
59.964
59.012
59.459
58.752
60.540
59.561
59.626
61.081
61.365
59.007
59.387
62.005
63.435
64.195
65.333
64.036
63.247
63.951
63.285
63.442
64.328
62.596
63.585
64.228
65.144
64.855
63.177
62.313
61.321
60.501
60.680
61.540
60.005
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
26.93
23.58
29.45
32.41
32.52
31.87
35.24
38.05
39.16
32.43
32.37
32.53
32.66
33.65
37.76
37.38
35.73
30.29
29.56
29.82
30.92
30.06
31.55
32.59
28.72
29.72
30.39
29.37
29.49
31.28
33.18
30.86
32.43
31.75
31.64
31.07
31.60
31.84
29.33
26.25
24.63
23.03
24.16
22.48
21.17
22.46
25.84
26.40
27.69
24.59
24.12
21.45
21.99
28.23
34.53
37.40
35.86
36.52
35.11
37.04
O
C
N
C
C
O
C
O
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
S
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
N
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3826
3827
3828
3829
3830
3831
3832
3833
3834
3835
3836
3837
3838
3839
3840
3841
3842
3843
3844
3845
3846
3847
3848
3849
3850
3851
3852
3853
3854
3855
3856
3857
3858
3859
3860
3861
3862
3863
3864
3865
3866
3867
3868
3869
3870
3871
3872
3873
3874
3875
3876
3877
3878
3879
3880
3881
3882
3883
3884
3885
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
PRO
PRO
PRO
PRO
PRO
PRO
PRO
MET
MET
MET
MET
MET
MET
MET
MET
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LYS
LYS
LYS
LYS
LYS
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
471
471
471
471
471
471
471
472
472
472
472
472
472
472
472
473
473
473
473
473
473
473
473
474
474
474
474
474
474
474
474
474
474
474
474
474
474
475
475
475
475
475
475
475
475
475
476
476
476
476
476
476
476
476
476
477
477
477
477
477
24.350
23.213
21.868
21.741
23.301
24.056
25.170
20.846
19.578
18.857
19.039
18.746
18.190
16.646
15.482
18.171
17.529
16.140
15.383
17.657
16.733
19.121
17.305
15.778
14.583
13.598
12.434
14.899
15.528
16.772
14.962
16.988
15.936
13.724
15.683
13.465
14.430
13.970
13.003
12.026
12.428
13.638
14.626
16.050
16.450
16.771
10.735
9.751
9.836
9.258
8.385
7.330
6.471
5.596
6.663
10.530
10.667
11.864
12.005
10.607
71.107
70.917
70.950
71.624
72.158
73.109
72.202
70.279
70.211
71.474
72.047
69.040
68.208
68.816
67.538
72.050
73.329
72.987
72.400
74.331
74.119
74.303
74.609
73.440
72.969
74.119
73.855
72.519
71.149
70.958
70.006
69.663
69.070
69.667
67.750
68.349
67.417
75.387
76.477
76.434
76.614
77.864
78.263
77.897
76.723
78.809
76.339
76.250
77.385
77.260
76.256
75.460
76.301
77.014
76.239
78.515
79.577
79.449
80.214
80.977
66.272
67.191
66.505
65.475
68.001
67.097
66.685
67.048
66.333
66.642
67.705
66.738
65.570
64.897
65.196
65.673
65.929
66.384
65.622
64.718
63.552
64.256
62.185
67.584
68.270
68.411
68.747
69.680
69.793
70.360
69.334
70.231
69.617
68.895
69.414
68.710
68.955
68.116
68.187
66.999
65.845
68.193
69.256
68.882
69.003
68.480
67.245
66.178
65.130
64.045
66.829
66.102
65.188
65.694
63.972
65.399
64.397
63.461
62.490
65.017
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
17.73
16.22
13.55
12.97
17.37
20.19
16.97
12.26
12.21
13.48
15.88
12.95
9.13
15.85
8.83
17.13
19.55
20.76
21.41
20.14
23.96
21.30
27.68
21.28
20.62
22.10
23.03
16.59
14.86
14.85
8.52
9.89
8.67
2.00
5.73
2.00
2.00
23.45
28.07
26.73
27.25
31.48
35.18
40.65
43.06
42.04
25.81
29.01
29.05
28.15
30.51
34.18
39.37
40.87
42.77
30.85
31.77
32.11
29.98
30.40
N
C
C
O
C
C
C
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3886
3887
3888
3889
3890
3891
3892
3893
3894
3895
3896
3897
3898
3899
3900
3901
3902
3903
3904
3905
3906
3907
3908
3909
3910
3911
3912
3913
3914
3915
3916
3917
3918
3919
3920
3921
3922
3923
3924
3925
3926
3927
3928
3929
3930
3931
3932
3933
3934
3935
3936
3937
3938
3939
3940
3941
3942
3943
3944
3945
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
LYS
LYS
LYS
LYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLY
GLY
GLY
GLY
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
477
477
477
477
478
478
478
478
478
478
478
478
478
479
479
479
479
479
479
479
479
479
480
480
480
480
480
480
480
480
481
481
481
481
481
481
481
481
481
481
481
482
482
482
482
483
483
483
483
483
483
483
483
484
484
484
484
484
484
484
9.162
8.370
6.976
7.060
12.791
14.054
13.899
14.897
15.137
15.304
16.591
16.537
17.622
12.706
12.554
11.704
10.695
11.853
12.692
11.933
10.811
12.511
12.022
11.140
9.897
9.688
11.844
10.947
9.751
11.594
8.937
7.604
6.969
6.099
6.707
5.433
5.728
6.886
7.301
6.570
8.498
7.376
6.948
7.320
6.473
8.620
9.176
8.532
7.973
10.655
11.386
12.811
11.308
8.517
7.925
6.527
6.300
7.832
7.912
6.789
81.466
80.662
80.280
79.327
78.586
78.240
76.907
76.350
78.006
79.044
79.839
80.925
79.351
76.304
74.996
75.107
75.819
74.068
73.647
72.708
72.335
72.266
74.385
74.398
73.556
72.519
74.023
74.209
74.493
74.026
74.118
73.524
73.105
72.229
74.557
74.094
72.970
73.272
72.503
71.504
72.747
73.720
73.273
71.815
70.960
71.548
70.228
69.252
68.277
70.184
69.918
70.394
68.466
69.537
68.666
68.182
66.976
69.438
68.563
68.332
65.052
66.093
65.587
64.491
63.932
63.279
62.516
62.044
64.324
65.433
65.328
64.726
65.826
62.458
61.862
60.634
60.627
62.832
64.023
64.929
64.640
66.037
59.572
58.429
58.655
58.035
57.148
55.947
55.957
54.827
59.386
59.582
58.246
58.237
60.311
60.979
61.949
62.775
63.779
64.286
64.259
57.120
55.808
55.594
55.287
55.809
55.609
56.523
56.040
55.809
54.524
54.615
54.111
57.831
58.867
58.472
58.406
60.168
61.395
62.144
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
32.96
34.30
35.05
35.45
31.61
32.40
31.04
29.74
35.40
39.06
40.95
39.06
40.42
29.48
27.04
27.95
29.51
26.18
22.69
22.14
22.02
19.51
25.17
23.51
24.67
27.93
17.93
18.74
17.28
20.40
25.96
26.20
25.83
26.91
25.36
22.56
25.68
25.31
18.47
16.62
12.36
23.72
21.20
19.95
16.73
18.68
16.60
18.18
19.11
15.75
18.64
19.55
20.03
19.59
20.22
21.21
19.48
17.85
13.92
12.33
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
3946
3947
3948
3949
3950
3951
3952
3953
3954
3955
3956
3957
3958
3959
3960
3961
3962
3963
3964
3965
3966
3967
3968
3969
3970
3971
3972
3973
3974
3975
3976
3977
3978
3979
3980
3981
3982
3983
3984
3985
3986
3987
3988
3989
3990
3991
3992
3993
3994
3995
3996
3997
3998
3999
4000
4001
4002
4003
4004
4005
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
PHE
PHE
PHE
PHE
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
484
484
484
484
485
485
485
485
485
485
485
485
485
486
486
486
486
486
486
486
486
486
486
486
487
487
487
487
487
487
487
487
487
487
487
487
488
488
488
488
488
488
488
488
488
489
489
489
489
489
489
489
489
489
490
490
490
490
490
490
9.128
6.891
9.226
8.105
5.613
4.266
4.264
3.367
3.277
2.828
2.299
3.058
1.137
5.323
5.482
5.947
5.268
6.569
6.898
8.212
5.937
8.567
6.312
7.623
6.993
7.455
6.324
6.000
8.641
9.980
10.538
10.724
11.878
12.065
12.639
14.007
5.625
4.479
3.438
2.878
3.891
4.741
4.198
2.828
2.309
3.167
2.203
2.592
1.829
1.997
1.425
-0.055
-0.406
-0.846
3.811
4.276
4.252
3.596
5.621
5.721
68.065
67.603
67.326
67.095
69.076
68.641
67.764
66.930
69.812
70.471
69.469
69.113
69.043
67.857
66.983
65.657
64.665
67.546
66.841
66.545
66.658
66.114
66.225
65.956
65.566
64.257
63.576
62.438
64.321
64.235
65.345
63.102
65.373
63.122
64.268
64.310
64.291
63.748
63.381
62.296
64.789
65.069
66.224
65.868
66.965
64.128
63.692
62.354
61.375
64.726
64.312
64.005
62.841
64.914
62.313
61.162
60.008
59.032
61.363
62.359
61.780
63.297
62.923
63.674
58.065
57.705
56.477
56.340
57.496
58.797
59.844
60.756
59.756
55.672
54.531
55.089
54.802
53.653
52.366
52.117
51.402
50.862
50.159
49.883
55.936
56.410
57.151
56.839
57.314
56.626
56.038
56.781
55.738
56.497
56.019
55.850
58.016
58.662
57.629
57.789
59.566
60.815
61.641
62.143
62.915
56.549
55.525
54.929
54.985
54.423
53.053
52.964
53.063
52.734
54.404
53.691
54.642
54.311
53.066
51.945
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.29
12.38
13.40
14.02
24.25
26.27
23.72
23.31
29.61
34.67
37.19
38.03
37.75
21.32
20.77
21.12
21.39
18.16
14.73
13.29
15.50
15.49
15.28
16.03
20.10
18.09
19.14
18.91
13.89
10.51
11.63
11.14
11.80
11.48
10.21
11.75
18.89
19.20
20.34
22.72
22.81
26.06
22.11
24.28
22.32
20.80
19.66
18.44
18.79
20.51
17.30
19.38
17.79
15.54
15.08
12.63
12.72
13.52
10.51
8.40
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4006
4007
4008
4009
4010
4011
4012
4013
4014
4015
4016
4017
4018
4019
4020
4021
4022
4023
4024
4025
4026
4027
4028
4029
4030
4031
4032
4033
4034
4035
4036
4037
4038
4039
4040
4041
4042
4043
4044
4045
4046
4047
4048
4049
4050
4051
4052
4053
4054
4055
4056
4057
4058
4059
4060
4061
4062
4063
4064
4065
CD1
CD2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
LEU
LEU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
490
490
491
491
491
491
491
491
491
491
492
492
492
492
492
492
492
492
492
492
492
493
493
493
493
493
493
493
493
494
494
494
494
494
494
494
494
494
494
494
495
495
495
495
495
495
495
495
495
495
496
496
496
496
496
496
496
496
496
496
7.115
4.802
4.917
4.914
3.567
3.450
5.657
7.105
5.573
7.877
2.557
1.187
0.885
0.499
0.248
0.246
-0.624
0.119
-0.469
-1.798
0.291
1.093
0.754
1.444
0.795
0.924
-0.328
-1.330
0.098
2.726
3.400
2.655
2.523
4.833
5.494
6.974
7.308
8.167
8.774
8.437
2.093
1.523
0.172
-0.129
1.574
3.007
4.047
3.444
5.097
4.728
-0.658
-1.971
-2.078
-2.797
-3.110
-2.964
-4.142
-4.217
-3.599
-2.628
62.368
62.021
60.101
59.080
58.483
57.266
59.552
59.727
58.541
60.522
59.285
58.835
58.027
56.862
60.012
60.693
61.966
63.120
64.252
64.413
65.236
58.546
57.787
56.446
55.473
58.581
59.006
59.733
59.925
56.371
55.102
54.193
52.998
55.313
54.063
54.084
53.792
52.828
52.089
52.610
54.706
53.795
53.361
52.268
54.266
54.341
53.648
55.187
54.048
54.968
53.992
53.373
52.531
51.513
54.401
55.679
56.681
57.494
58.692
59.187
51.459
50.822
55.798
56.863
57.203
57.192
58.119
57.724
59.262
58.769
57.496
57.510
56.261
56.372
57.602
58.964
58.946
58.461
58.068
58.127
57.583
55.042
53.821
53.695
53.333
52.571
51.864
52.774
50.754
54.046
54.180
55.155
54.877
54.685
55.243
55.112
53.743
53.414
54.333
52.130
56.244
57.179
56.783
57.209
58.599
59.084
58.650
60.076
59.330
60.188
55.954
55.701
54.422
54.368
55.766
54.979
55.122
56.346
56.531
55.721
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
7.04
2.20
15.46
15.24
13.42
10.60
16.42
16.13
15.18
21.81
16.35
18.60
21.63
22.68
22.48
25.43
23.76
25.17
23.51
24.10
23.45
22.54
19.97
18.38
17.78
20.97
22.13
25.03
26.03
18.75
19.26
18.72
20.46
16.68
15.51
15.32
16.34
19.65
18.91
20.73
18.97
18.82
18.45
21.40
20.84
23.34
22.29
24.43
23.89
24.27
17.83
20.19
20.17
19.92
19.28
25.02
28.81
30.12
33.68
33.40
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
N
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4066
4067
4068
4069
4070
4071
4072
4073
4074
4075
4076
4077
4078
4079
4080
4081
4082
4083
4084
4085
4086
4087
4088
4089
4090
4091
4092
4093
4094
4095
4096
4097
4098
4099
4100
4101
4102
4103
4104
4105
4106
4107
4108
4109
4110
4111
4112
4113
4114
4115
4116
4117
4118
4119
4120
4121
4122
4123
4124
4125
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
N
CA
C
O
CB
CG
OD1
ND2
N
CA
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
SER
SER
SER
SER
SER
SER
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLY
GLY
GLY
GLY
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
496
497
497
497
497
497
497
497
497
498
498
498
498
498
499
499
499
499
499
499
500
500
500
500
500
500
500
500
501
501
501
501
501
501
501
502
502
502
502
502
502
502
502
502
502
502
503
503
503
503
504
504
504
504
504
504
504
504
505
505
-4.014
-1.203
-1.311
-0.408
0.794
-0.759
-1.555
-0.764
-2.838
-0.965
-0.196
0.838
1.940
-1.104
0.580
1.538
2.821
3.862
1.031
0.842
2.817
4.043
5.087
6.280
3.774
3.085
2.961
3.872
4.636
5.523
5.775
6.916
4.967
3.704
4.778
4.688
4.802
4.728
4.688
3.700
4.019
2.869
3.299
3.277
2.619
4.011
4.715
4.387
5.647
6.695
5.563
6.698
6.851
5.844
6.462
5.825
6.532
4.548
7.981
8.161
59.463
52.809
52.229
51.018
51.105
53.193
54.354
55.069
53.834
49.866
48.638
48.317
47.866
47.442
48.638
48.315
49.089
48.487
48.588
49.976
50.337
51.115
50.431
50.513
52.532
53.495
54.877
53.637
49.735
49.043
47.609
47.135
49.139
48.523
50.601
46.878
45.448
44.991
43.783
44.779
44.710
44.241
44.335
43.291
42.173
43.328
45.927
45.646
45.586
46.065
44.916
44.782
46.030
46.711
43.533
43.874
43.931
44.247
46.233
47.434
57.547
53.454
52.144
52.231
51.966
51.089
50.529
49.439
49.933
52.620
52.813
51.755
52.101
52.845
50.474
49.430
49.609
49.362
48.060
47.965
50.115
50.178
51.054
50.806
50.619
49.634
50.247
48.352
52.094
53.004
52.605
52.591
54.387
54.347
54.776
52.316
52.084
50.620
50.341
52.900
54.410
55.289
56.661
57.498
57.213
58.612
49.664
48.295
47.492
47.929
46.324
45.391
44.505
44.284
44.540
43.209
42.210
43.163
43.821
42.999
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
33.60
20.86
20.08
22.24
23.54
16.18
12.65
8.60
12.62
24.57
22.98
24.49
26.86
22.83
23.77
22.73
22.82
24.76
23.42
27.62
21.87
18.48
18.31
17.71
16.32
16.67
18.37
14.52
18.80
17.68
17.67
17.69
17.48
21.75
17.33
15.44
15.90
16.53
16.63
20.45
25.49
24.56
26.23
30.40
32.85
29.97
16.53
16.90
21.74
19.30
24.59
24.44
22.29
21.67
27.98
29.32
30.13
31.57
21.21
20.13
N
N
C
C
O
C
C
C
C
N
C
C
O
C
N
C
C
O
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
N
C
C
O
C
C
O
N
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4126
4127
4128
4129
4130
4131
4132
4133
4134
4135
4136
4137
4138
4139
4140
4141
4142
4143
4144
4145
4146
4147
4148
4149
4150
4151
4152
4153
4154
4155
4156
4157
4158
4159
4160
4161
4162
4163
4164
4165
4166
4167
4168
4169
4170
4171
4172
4173
4174
4175
4176
4177
4178
4179
4180
4181
4182
4183
4184
4185
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
OD2
N
VAL
VAL
VAL
VAL
VAL
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
SER
SER
SER
SER
SER
SER
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ALA
ALA
ALA
ALA
ALA
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
LYS
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
505
505
505
505
505
506
506
506
506
506
506
506
506
506
506
506
507
507
507
507
507
507
508
508
508
508
508
508
508
508
508
508
508
508
508
508
509
509
509
509
509
509
509
509
509
509
510
510
510
510
510
511
511
511
511
511
511
511
511
512
8.286
8.989
9.411
10.630
9.667
7.644
7.802
8.042
7.373
6.537
6.364
7.541
8.364
8.053
8.806
7.017
8.890
9.114
8.050
7.660
10.519
11.506
7.492
6.325
6.731
5.995
5.331
3.928
3.386
3.013
2.128
1.857
2.929
0.614
1.691
0.542
7.725
8.093
9.479
9.741
7.089
7.124
6.678
7.564
6.815
7.349
10.368
11.702
12.068
12.359
12.611
12.060
12.171
13.361
13.252
10.929
10.670
9.486
11.600
14.452
47.000
46.026
48.225
47.333
49.495
47.654
47.361
48.685
49.654
46.810
45.337
44.627
44.006
42.800
42.325
42.073
48.858
50.206
50.570
49.730
50.387
50.378
51.780
52.174
53.022
52.980
53.003
53.247
52.433
54.136
52.785
53.779
54.945
54.167
55.335
54.932
53.926
54.885
55.479
56.077
55.999
56.941
56.704
58.243
57.818
58.731
55.432
55.924
56.728
56.163
54.706
58.063
58.903
59.798
60.916
59.753
60.690
60.946
61.171
59.449
41.552
41.296
43.466
43.470
42.657
40.588
39.154
38.452
38.868
38.577
38.777
38.159
39.187
39.682
40.668
39.201
37.433
36.908
35.888
35.087
36.364
37.403
35.982
35.188
34.019
33.034
36.007
35.450
34.504
35.977
34.444
35.311
37.090
35.795
37.549
36.930
34.188
33.153
33.346
34.392
33.203
32.027
30.803
32.091
30.118
30.904
32.362
32.573
31.335
30.262
32.626
31.463
30.298
30.514
31.027
30.374
29.228
29.018
28.569
29.845
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.16
23.52
16.84
16.55
13.94
22.69
21.65
23.05
25.82
19.15
19.46
17.34
13.91
12.63
10.74
6.66
22.34
23.45
22.12
20.99
25.46
27.97
20.21
19.08
19.66
19.48
19.58
18.12
20.33
17.44
18.58
19.68
17.23
21.74
17.49
17.29
18.59
18.08
18.88
16.62
21.56
25.92
26.04
27.13
28.90
27.75
21.26
21.99
22.87
21.11
25.63
20.98
17.90
18.66
21.08
15.69
17.91
17.98
17.45
20.78
C
O
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
N
C
C
O
C
C
O
O
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4186
4187
4188
4189
4190
4191
4192
4193
4194
4195
4196
4197
4198
4199
4200
4201
4202
4203
4204
4205
4206
4207
4208
4209
4210
4211
4212
4213
4214
4215
4216
4217
4218
4219
4220
4221
4222
4223
4224
4225
4226
4227
4228
4229
4230
4231
4232
4233
4234
4235
4236
4237
4238
4239
4240
4241
4242
4243
4244
4245
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ALA
ALA
ALA
ALA
ALA
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
512
512
512
512
512
512
512
512
513
513
513
513
513
513
513
513
513
514
514
514
514
514
515
515
515
515
515
515
515
515
516
516
516
516
516
516
516
516
517
517
517
517
517
517
517
517
517
517
517
517
518
518
518
518
518
519
519
519
519
519
15.700
15.625
16.356
16.908
17.055
18.499
18.582
17.627
14.800
14.661
13.982
14.603
13.810
14.533
15.758
15.909
16.663
12.699
11.942
12.311
11.756
10.486
13.175
13.616
12.524
12.761
14.400
15.483
15.888
15.989
11.408
10.422
10.781
11.354
9.064
8.340
8.769
6.907
10.392
10.535
9.311
8.968
11.805
11.900
11.951
11.863
11.938
11.832
11.873
11.870
8.646
7.419
7.356
7.707
6.228
7.015
6.934
5.631
4.904
8.015
60.160
61.598
62.420
59.494
59.370
58.906
58.232
57.125
61.866
63.205
64.138
64.981
63.054
62.257
62.976
64.189
62.273
63.874
64.710
64.522
65.190
64.284
63.529
63.058
62.560
62.523
64.210
63.738
62.587
64.595
62.000
61.470
60.028
59.407
61.460
62.731
63.690
62.440
59.510
58.111
57.902
58.803
57.820
56.390
56.173
55.306
54.886
54.019
53.818
52.545
56.745
56.481
55.004
54.177
56.744
54.597
53.178
52.772
53.630
52.688
30.029
29.613
30.124
29.394
27.885
27.604
26.240
26.170
28.626
28.095
29.109
29.766
26.826
25.728
25.179
25.326
24.514
29.366
30.280
31.744
32.614
30.164
32.012
33.345
34.333
35.543
33.997
34.919
34.838
35.797
33.876
34.785
34.951
34.037
34.205
34.323
33.286
34.095
36.099
36.431
37.297
38.079
37.250
37.769
39.129
36.908
39.632
37.415
38.775
39.293
37.188
37.930
38.311
37.452
37.032
39.544
39.841
40.414
40.893
40.782
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.90
23.43
23.79
24.59
29.89
31.65
32.51
35.51
25.18
27.70
27.51
25.55
31.07
30.73
31.11
30.61
30.42
26.16
26.48
27.41
28.13
26.99
26.44
24.59
22.44
22.39
23.67
20.92
24.42
20.29
18.80
18.68
20.95
21.31
17.18
18.05
20.43
20.36
20.63
20.30
21.91
24.04
19.81
20.95
21.67
22.99
21.06
20.03
18.21
14.46
21.94
21.48
21.87
23.33
21.76
18.31
15.69
15.59
19.01
17.12
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
N
N
C
C
O
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4246
4247
4248
4249
4250
4251
4252
4253
4254
4255
4256
4257
4258
4259
4260
4261
4262
4263
4264
4265
4266
4267
4268
4269
4270
4271
4272
4273
4274
4275
4276
4277
4278
4279
4280
4281
4282
4283
4284
4285
4286
4287
4288
4289
4290
4291
4292
4293
4294
4295
4296
4297
4298
4299
4300
4301
4302
4303
4304
4305
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
PHE
PHE
PHE
PHE
PHE
PHE
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
THR
THR
THR
THR
THR
THR
THR
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLN
GLN
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
519
519
519
519
519
519
520
520
520
520
520
520
520
521
521
521
521
521
521
521
521
521
521
521
522
522
522
522
522
522
522
523
523
523
523
523
523
523
524
524
524
524
524
524
524
524
524
525
525
525
525
525
525
525
525
526
526
526
526
526
8.114
9.135
7.238
9.272
7.377
8.394
5.350
4.155
4.679
5.733
3.239
1.996
2.773
3.911
4.153
2.840
1.818
4.367
5.696
6.855
6.828
7.320
7.449
7.659
2.788
1.529
1.420
2.372
1.509
1.561
0.387
0.311
-0.008
-1.422
-2.352
0.051
1.460
-0.666
-1.591
-2.885
-3.401
-2.633
-3.871
-3.386
-3.767
-4.513
-3.187
-4.742
-5.311
-4.640
-4.547
-6.745
-7.530
-8.380
-7.299
-4.249
-3.888
-2.670
-1.644
-3.537
53.438
54.336
53.173
54.961
53.819
54.711
51.486
51.046
50.122
49.494
50.333
49.809
51.250
50.082
49.259
48.543
49.224
50.136
50.857
49.875
49.027
49.401
48.524
50.652
47.237
46.496
45.392
44.612
45.781
46.817
44.754
45.313
44.127
43.711
44.569
44.264
44.259
45.500
42.446
42.011
42.927
43.175
41.899
40.778
40.867
41.733
39.887
43.196
44.193
45.580
46.260
44.350
43.047
42.821
42.277
46.117
47.547
47.925
47.217
47.868
42.096
42.277
43.118
43.479
44.316
44.495
40.454
41.104
42.183
42.065
40.131
40.804
39.040
43.243
44.374
44.507
44.503
45.613
45.786
45.867
47.049
48.241
49.222
48.498
44.752
44.642
45.693
45.845
43.271
42.291
43.052
46.455
47.222
46.835
46.974
48.702
49.148
49.248
46.414
45.961
44.807
43.906
47.200
48.115
49.612
50.127
50.313
44.806
43.951
44.031
43.010
44.275
44.308
43.435
45.246
45.168
45.237
44.382
44.385
46.705
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
18.81
20.09
18.62
19.91
16.91
17.45
14.24
12.80
13.44
14.42
10.81
11.42
8.69
12.38
14.58
15.96
15.64
14.56
13.36
11.86
14.35
15.23
17.91
15.80
17.53
19.55
18.75
20.12
21.71
21.27
19.91
17.73
17.08
20.96
21.90
15.97
17.73
17.36
24.38
25.96
25.99
23.75
30.05
31.48
31.99
30.22
32.44
26.47
27.30
28.29
32.18
27.48
30.86
30.31
30.85
27.33
26.81
26.85
27.29
26.08
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
O
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4306
4307
4308
4309
4310
4311
4312
4313
4314
4315
4316
4317
4318
4319
4320
4321
4322
4323
4324
4325
4326
4327
4328
4329
4330
4331
4332
4333
4334
4335
4336
4337
4338
4339
4340
4341
4342
4343
4344
4345
4346
4347
4348
4349
4350
4351
4352
4353
4354
4355
4356
4357
4358
4359
4360
4361
4362
4363
4364
4365
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
GLN
GLN
GLN
GLN
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLY
GLY
GLY
GLY
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
526
526
526
526
527
527
527
527
527
527
527
527
527
527
528
528
528
528
528
528
528
529
529
529
529
530
530
530
530
530
530
530
531
531
531
531
531
531
531
532
532
532
532
532
532
532
532
533
533
533
533
533
533
533
533
534
534
534
534
534
-2.862
-2.838
-1.779
-4.003
-2.727
-1.593
-1.502
-2.530
-1.880
-1.816
-0.777
-2.916
-1.181
-2.467
-0.353
-0.222
0.819
1.703
0.148
-0.464
1.597
0.890
1.921
2.697
2.055
3.996
4.619
5.224
6.174
5.621
6.546
4.840
4.650
5.108
6.063
5.628
3.918
4.344
2.711
7.337
8.206
8.696
9.366
9.410
9.290
10.677
8.542
8.487
9.032
10.346
10.292
8.131
8.700
9.855
7.878
11.530
12.714
13.116
14.260
13.845
49.162
49.336
49.279
49.532
49.116
49.623
51.055
51.742
49.603
48.214
47.396
47.551
46.263
46.362
51.541
52.985
53.403
52.593
53.462
52.579
53.734
54.572
54.817
55.991
56.824
56.123
57.360
57.977
57.445
57.158
58.334
57.003
59.075
59.759
60.858
61.786
60.359
60.695
59.447
60.877
61.896
62.712
62.149
61.225
60.330
60.017
61.021
64.034
64.840
65.377
66.392
66.002
66.889
66.787
67.823
64.913
65.561
66.704
66.850
64.581
47.054
48.546
49.151
49.183
43.784
43.048
43.475
43.481
41.544
40.930
40.840
40.447
40.342
40.126
43.932
44.104
43.094
42.849
45.552
46.605
45.820
42.491
41.512
42.023
42.666
41.861
42.206
40.967
40.403
43.334
43.530
44.613
40.489
39.304
39.748
40.410
38.609
37.211
38.564
39.415
39.926
38.757
37.886
40.590
41.824
42.320
42.944
38.716
37.639
38.108
38.777
37.256
36.124
35.680
35.620
37.733
38.264
37.338
36.897
38.596
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
21.08
20.32
15.56
17.02
25.86
25.42
22.83
25.69
26.93
27.79
27.10
29.62
27.93
30.67
18.67
16.66
18.25
22.11
13.56
11.33
10.43
17.01
15.33
14.52
18.88
11.89
11.89
12.82
13.58
15.19
16.14
13.17
13.61
10.42
12.82
14.56
6.74
8.39
5.04
15.06
15.93
18.74
19.86
17.43
19.04
16.37
20.24
21.42
21.76
21.04
22.00
23.52
29.31
27.50
30.62
21.74
22.67
22.79
23.32
19.40
C
C
O
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
N
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
N
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4366
4367
4368
4369
4370
4371
4372
4373
4374
4375
4376
4377
4378
4379
4380
4381
4382
4383
4384
4385
4386
4387
4388
4389
4390
4391
4392
4393
4394
4395
4396
4397
4398
4399
4400
4401
4402
4403
4404
4405
4406
4407
4408
4409
4410
4411
4412
4413
4414
4415
4416
4417
4418
4419
4420
4421
4422
4423
4424
4425
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG1
CG2
N
ASN
ASN
ASN
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
THR
THR
THR
THR
THR
THR
THR
VAL
VAL
VAL
VAL
VAL
VAL
VAL
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
534
534
534
535
535
535
535
535
535
535
535
535
535
535
536
536
536
536
537
537
537
537
537
537
537
537
537
538
538
538
538
538
538
538
538
538
539
539
539
539
539
539
539
539
539
540
540
540
540
540
540
540
541
541
541
541
541
541
541
542
15.002
14.833
16.228
12.159
12.512
12.012
10.837
11.922
12.841
13.523
12.557
12.915
11.930
14.214
12.905
12.546
11.909
12.450
10.867
9.987
8.857
9.097
10.735
10.047
9.073
9.295
8.045
7.663
6.514
6.101
6.134
5.334
4.241
2.876
1.892
2.354
5.796
5.645
4.313
3.826
6.734
8.024
9.299
10.330
9.300
3.595
2.635
3.434
4.587
1.534
0.502
0.960
2.926
3.413
2.167
1.040
4.362
5.744
3.909
2.358
65.179
65.994
64.768
67.590
68.752
70.048
70.235
68.636
67.925
68.891
69.317
69.703
69.957
69.889
71.026
72.395
73.093
74.119
72.499
73.115
72.106
70.929
73.177
73.521
72.455
71.235
72.887
72.399
71.567
70.755
71.256
72.393
72.920
72.452
73.602
74.540
69.470
68.538
67.814
67.443
67.521
68.297
67.529
67.896
66.530
67.722
66.638
65.406
65.489
66.917
67.511
65.705
64.264
63.016
62.179
62.517
62.287
62.853
62.355
61.127
39.418
40.333
39.103
37.068
36.291
36.876
37.207
34.861
33.865
32.889
31.894
30.671
29.796
30.332
36.817
37.136
35.909
35.459
35.308
34.337
34.280
34.567
33.012
31.694
31.183
31.359
30.644
33.808
34.119
32.906
31.794
34.700
33.791
34.309
34.543
35.564
33.054
31.948
31.998
33.076
32.047
31.948
32.238
31.664
33.115
30.883
30.749
30.409
30.005
29.710
30.493
28.971
30.771
30.260
30.041
30.474
31.193
30.993
32.650
29.269
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
20.06
16.57
18.15
24.16
28.57
27.98
26.78
32.51
35.61
36.46
36.07
37.10
38.59
35.71
27.16
28.63
28.72
27.66
28.39
26.28
24.60
23.71
31.34
33.77
36.44
35.65
37.36
22.71
22.89
25.04
28.78
22.26
22.57
23.68
23.88
26.74
24.78
24.35
24.94
24.88
24.25
26.91
30.40
32.47
28.55
24.79
25.10
24.01
25.84
26.11
27.93
26.62
22.56
21.33
22.73
24.00
20.38
21.16
20.63
22.93
C
O
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
N
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4426
4427
4428
4429
4430
4431
4432
4433
4434
4435
4436
4437
4438
4439
4440
4441
4442
4443
4444
4445
4446
4447
4448
4449
4450
4451
4452
4453
4454
4455
4456
4457
4458
4459
4460
4461
4462
4463
4464
4465
4466
4467
4468
4469
4470
4471
4472
4473
4474
4475
4476
4477
4478
4479
4480
4481
4482
4483
4484
4485
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG
N
CA
C
O
N
CA
C
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
SER
SER
SER
SER
SER
SER
GLY
GLY
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
542
542
542
542
542
542
542
543
543
543
543
543
543
543
543
544
544
544
544
544
544
544
544
544
545
545
545
545
545
545
545
546
546
546
546
546
546
546
547
547
547
547
547
547
547
547
547
548
548
548
548
548
548
549
549
549
549
550
550
550
1.303
1.849
3.073
1.153
0.184
0.484
-1.251
1.056
1.605
0.525
-0.672
1.871
2.745
2.331
2.612
0.931
0.031
-0.438
0.185
0.547
2.047
2.697
2.179
3.795
-1.612
-2.185
-1.280
-0.304
-3.425
-4.479
-3.079
-1.584
-0.878
-1.727
-2.959
-1.081
-1.220
-2.155
-1.142
-1.732
-3.214
-4.012
-1.016
0.313
1.236
2.101
1.113
-3.515
-4.832
-5.841
-6.631
-4.976
-4.147
-5.683
-6.919
-6.754
-6.158
-7.277
-7.677
-8.275
60.204
58.914
58.762
60.130
61.102
61.190
60.673
57.983
56.725
55.671
55.989
56.742
57.688
59.138
57.338
54.407
53.294
52.747
53.041
52.199
52.011
53.290
53.960
53.727
52.113
51.530
50.627
50.088
50.703
51.613
49.564
50.281
49.164
47.931
48.082
49.456
50.943
51.150
46.703
45.558
45.329
45.339
44.255
44.274
43.092
42.844
42.455
45.200
44.775
45.749
45.480
44.869
44.111
46.982
47.705
48.908
48.923
49.932
51.112
51.980
29.023
29.569
29.534
27.521
26.877
25.387
27.185
30.090
30.609
30.422
30.316
32.135
32.937
32.831
34.407
30.466
30.248
31.588
32.613
29.299
29.040
28.514
27.608
29.148
31.606
32.814
33.662
33.116
32.431
31.855
31.482
34.939
35.580
35.157
34.968
37.088
37.130
35.958
35.163
34.468
34.703
33.747
34.767
34.043
34.329
33.470
35.400
36.021
36.479
35.881
34.964
38.049
38.965
36.317
36.466
37.347
38.445
36.686
37.395
36.333
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
23.71
23.47
23.95
25.71
26.15
25.70
25.37
22.65
24.68
25.97
26.27
24.12
25.03
24.62
23.43
27.38
27.64
28.03
26.90
30.43
30.99
35.38
33.22
36.39
28.54
29.98
32.93
32.98
29.33
30.11
30.67
35.06
35.59
36.79
37.16
34.91
35.99
34.81
36.98
37.58
38.63
34.92
37.09
42.54
44.46
43.84
44.56
40.07
39.79
40.18
38.99
38.92
37.99
40.19
41.78
41.61
41.45
40.64
39.70
36.39
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
N
C
C
O
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4486
4487
4488
4489
4490
4491
4492
4493
4494
4495
4496
4497
4498
4499
4500
4501
4502
4503
4504
4505
4506
4507
4508
4509
4510
4511
4512
4513
4514
4515
4516
4517
4518
4519
4520
4521
4522
4523
4524
4525
4526
4527
4528
4529
4530
4531
4532
4533
4534
4535
4536
4537
4538
4539
4540
4541
4542
4543
4544
4545
O
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
SG
N
CA
C
O
CB
CG
CD1
GLY
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
THR
THR
THR
THR
THR
THR
THR
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
CYS
CYS
CYS
CYS
CYS
CYS
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
550
551
551
551
551
551
551
551
551
551
552
552
552
552
552
552
552
553
553
553
553
553
553
553
553
553
553
553
553
553
553
554
554
554
554
554
554
554
554
555
555
555
555
555
555
555
555
556
556
556
556
556
556
557
557
557
557
557
557
557
-7.583
-9.555
-10.013
-9.759
-9.083
-11.452
-11.499
-12.856
-13.078
-12.002
-10.126
-9.965
-8.807
-8.670
-11.277
-11.392
-12.478
-7.995
-6.847
-6.781
-6.694
-5.629
-5.158
-6.025
-3.894
-5.345
-4.081
-2.649
-3.111
-1.637
-1.870
-6.946
-6.861
-5.425
-4.491
-7.274
-8.163
-8.786
-7.479
-5.150
-3.799
-3.912
-4.755
-3.477
-2.056
-1.746
-1.256
-2.985
-3.126
-2.570
-2.998
-2.520
-3.053
-1.538
-1.199
-2.303
-2.413
0.174
1.323
2.444
52.309
52.292
53.248
54.523
55.411
53.084
52.380
51.671
51.157
50.290
54.562
55.801
55.610
54.485
56.163
55.287
55.971
56.630
56.527
57.816
58.907
56.357
54.915
53.929
54.429
52.829
53.076
54.949
52.216
54.110
52.760
57.787
58.995
59.548
58.766
58.671
59.681
59.110
61.012
60.816
61.209
61.383
62.177
62.585
63.147
64.099
62.661
60.816
60.855
62.135
62.575
59.649
58.057
62.741
64.079
65.113
66.016
64.471
63.608
63.519
35.371
36.396
35.421
36.169
35.614
34.982
33.620
33.345
31.898
31.443
37.456
38.203
39.195
39.663
38.935
40.074
38.010
39.514
40.379
41.204
40.629
39.464
39.391
39.715
39.122
39.669
39.330
39.338
39.786
39.794
40.025
42.531
43.384
43.432
43.196
44.829
45.555
46.828
45.844
43.747
44.111
45.613
46.054
43.512
43.665
42.945
44.473
46.397
47.850
48.451
49.512
48.543
47.860
47.862
48.294
48.035
48.854
47.850
48.385
47.385
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
36.80
34.82
36.14
35.58
36.60
36.10
36.65
36.71
34.57
31.78
35.65
36.76
35.31
37.45
38.75
41.73
42.52
33.65
30.34
30.07
30.25
31.74
34.06
35.52
33.11
35.81
33.19
35.02
32.06
36.88
35.26
29.48
27.98
26.41
27.96
30.02
32.81
33.20
34.58
23.77
22.49
21.60
18.66
19.47
20.12
17.48
20.34
24.52
25.49
25.26
24.55
24.42
33.70
24.28
23.15
24.33
23.70
22.12
22.18
21.40
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
S
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4546
4547
4548
4549
4550
4551
4552
4553
4554
4555
4556
4557
4558
4559
4560
4561
4562
4563
4564
4565
4566
4567
4568
4569
4570
4571
4572
4573
4574
4575
4576
4577
4578
4579
4580
4581
4582
4583
4584
4585
4586
4587
4588
4589
4590
4591
4592
4593
4594
4595
4596
4597
4598
4599
4600
4601
4602
4603
4604
4605
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
CD
CE
NZ
LEU
THR
THR
THR
THR
THR
THR
THR
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
GLY
GLY
GLY
GLY
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
557
558
558
558
558
558
558
558
559
559
559
559
560
560
560
560
560
560
560
560
560
561
561
561
561
561
561
561
561
561
562
562
562
562
562
562
562
563
563
563
563
563
563
563
563
563
563
564
564
564
564
565
565
565
565
565
565
565
565
565
1.913
-3.015
-4.046
-5.519
-6.291
-3.493
-3.671
-2.036
-6.023
-7.402
-7.561
-6.611
-8.639
-8.663
-7.886
-7.952
-10.034
-10.773
-12.282
-12.935
-12.826
-7.143
-6.859
-7.308
-6.537
-5.361
-5.003
-5.350
-4.459
-6.502
-8.599
-9.197
-9.058
-9.831
-10.738
-11.655
-11.293
-7.930
-7.704
-7.419
-6.796
-6.579
-6.852
-7.986
-5.870
-7.741
-6.459
-7.775
-7.519
-8.334
-9.493
-7.830
-8.532
-8.640
-8.521
-7.817
-7.346
-8.386
-7.713
-8.599
64.185
65.118
66.125
65.861
66.798
67.069
66.398
67.480
64.770
64.687
63.774
63.063
63.634
62.618
62.996
64.141
62.193
61.067
61.190
60.200
62.290
62.066
62.206
60.897
60.005
62.512
63.514
65.034
65.851
65.401
60.857
59.733
60.265
61.132
59.455
60.714
58.539
59.879
60.161
58.860
58.870
61.206
62.623
63.176
63.595
64.436
64.670
57.704
56.454
56.373
55.954
56.871
56.862
55.425
55.258
57.867
59.265
60.392
61.767
62.954
49.643
46.864
46.488
46.050
46.254
45.429
44.184
45.639
45.403
44.814
43.537
43.206
42.739
41.645
40.417
39.976
41.079
41.801
41.616
41.280
41.797
39.856
38.454
37.827
37.489
38.277
37.142
37.243
36.928
37.559
37.529
36.790
35.362
34.902
37.085
37.202
35.983
34.759
33.350
32.617
31.551
33.111
33.621
34.031
33.691
34.325
34.127
33.189
32.477
31.184
31.220
30.041
28.745
28.101
26.886
27.853
28.405
28.777
29.199
29.184
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
21.79
27.19
26.84
30.11
30.71
24.54
25.80
23.46
33.89
36.26
37.16
37.86
38.51
40.51
39.05
40.35
38.98
39.10
40.41
43.06
38.62
40.05
39.37
37.57
34.63
38.66
42.14
41.70
40.11
41.28
39.07
40.30
43.23
44.87
39.91
37.72
37.47
43.40
41.86
41.48
42.32
42.78
38.26
37.73
37.17
38.43
37.31
41.16
42.56
43.47
46.56
42.79
41.52
41.27
44.12
40.33
39.95
40.06
36.77
30.73
C
N
C
C
O
C
O
C
N
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
N
C
C
O
C
C
C
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4606
4607
4608
4609
4610
4611
4612
4613
4614
4615
4616
4617
4618
4619
4620
4621
4622
4623
4624
4625
4626
4627
4628
4629
4630
4631
4632
4633
4634
4635
4636
4637
4638
4639
4640
4641
4642
4643
4644
4645
4646
4647
4648
4649
4650
4651
4652
4653
4654
4655
4656
4657
4658
4659
4660
4661
4662
4663
4664
4665
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
566
566
566
566
566
566
566
566
566
567
567
567
567
568
568
568
568
568
568
568
568
568
569
569
569
569
569
569
569
569
570
570
570
570
570
570
570
570
570
571
571
571
571
571
571
571
571
572
572
572
572
572
572
572
573
573
573
573
573
573
-8.846
-8.637
-7.142
-6.910
-9.657
-9.635
-10.579
-11.681
-10.168
-6.121
-4.781
-3.793
-2.584
-4.263
-3.397
-3.890
-5.109
-3.709
-3.739
-2.426
-1.773
-2.028
-3.060
-3.427
-2.571
-1.357
-2.925
-3.552
-3.034
-3.268
-3.172
-2.403
-2.287
-3.248
-3.185
-2.400
-3.283
-2.571
-3.506
-1.098
-0.889
0.242
1.388
-0.779
-0.423
0.870
-1.593
-0.159
0.708
1.246
0.548
-0.096
-1.234
0.700
2.495
2.975
4.014
4.905
3.518
3.803
54.307
52.971
52.658
52.072
52.389
50.839
49.890
49.532
49.440
53.116
52.660
53.825
53.615
55.075
56.241
56.910
57.045
57.195
56.778
56.295
56.984
55.053
57.208
58.071
59.260
59.100
57.593
56.443
55.070
56.607
60.439
61.569
62.465
62.597
62.253
63.306
64.005
65.237
66.303
63.021
63.873
64.904
64.656
63.122
61.680
61.421
60.886
66.124
67.302
67.402
67.080
68.616
68.233
69.725
67.806
68.000
69.090
69.155
66.679
65.478
28.850
28.285
27.898
26.829
27.278
27.517
26.718
27.190
25.511
28.662
28.422
28.540
28.699
28.509
28.539
29.788
29.926
27.348
25.834
25.201
24.401
25.525
30.777
31.907
31.577
31.326
33.279
34.069
33.606
35.576
31.547
31.074
32.298
33.070
29.942
29.174
28.136
27.577
27.229
32.557
33.729
33.650
33.222
35.037
35.006
35.751
35.579
34.038
33.983
35.423
36.407
33.669
32.910
32.942
35.580
36.910
36.893
36.039
37.451
36.510
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
39.94
38.42
36.31
37.34
40.29
46.16
47.68
47.26
46.82
32.70
28.45
28.50
27.75
30.92
31.50
31.30
31.45
35.09
38.23
38.99
36.64
38.67
32.09
31.71
31.24
29.79
32.29
35.64
34.76
35.73
33.13
34.08
33.94
33.06
35.63
36.57
37.02
36.34
35.30
33.27
32.25
32.64
31.27
28.03
28.95
29.79
27.89
33.75
34.27
32.59
31.44
35.76
39.05
33.46
28.78
26.51
24.78
24.28
30.04
25.71
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4666
4667
4668
4669
4670
4671
4672
4673
4674
4675
4676
4677
4678
4679
4680
4681
4682
4683
4684
4685
4686
4687
4688
4689
4690
4691
4692
4693
4694
4695
4696
4697
4698
4699
4700
4701
4702
4703
4704
4705
4706
4707
4708
4709
4710
4711
4712
4713
4714
4715
4716
4717
4718
4719
4720
4721
4722
4723
4724
4725
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG1
CG2
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PRO
PRO
PRO
PRO
PRO
PRO
PRO
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
MET
MET
MET
MET
MET
MET
MET
MET
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
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
573
573
574
574
574
574
574
574
574
574
574
574
574
575
575
575
575
575
575
575
576
576
576
576
576
576
576
576
576
576
576
576
577
577
577
577
577
577
577
577
577
578
578
578
578
579
579
579
579
579
579
579
579
580
580
580
580
580
580
580
5.102
3.857
3.889
4.561
6.000
6.269
3.859
2.307
1.746
2.348
1.832
0.656
2.546
6.975
8.360
8.525
7.905
9.043
8.344
6.893
9.287
9.682
8.427
8.486
10.529
11.903
12.204
12.849
13.442
14.083
14.360
15.581
7.310
6.186
6.360
6.670
4.917
3.715
2.405
2.423
1.270
6.163
5.904
4.428
3.842
3.741
2.351
2.222
2.938
1.526
1.319
0.559
-1.122
1.416
1.395
-0.052
-0.909
1.783
3.049
1.902
65.715
64.158
69.921
71.199
70.884
69.719
72.059
72.029
72.880
72.558
71.633
71.043
71.220
71.799
71.472
70.685
70.942
72.787
73.539
73.208
69.624
68.758
68.229
67.826
69.482
69.793
71.029
68.804
71.248
69.010
70.218
70.375
67.996
67.398
65.895
65.371
67.794
67.220
67.794
68.887
67.119
65.193
63.770
63.547
64.245
62.632
62.330
60.929
60.094
62.456
63.903
64.058
64.309
60.563
59.187
58.738
59.046
59.091
59.816
57.625
35.786
37.252
37.921
38.000
38.413
38.706
39.067
39.168
40.303
41.590
42.424
42.213
43.467
38.534
38.843
40.107
41.107
38.965
37.878
38.194
39.962
41.019
41.689
42.844
42.011
41.457
40.925
41.476
40.375
40.938
40.370
39.741
41.002
41.684
41.564
40.488
40.985
41.693
41.195
40.641
41.388
42.667
42.650
42.932
43.761
42.271
42.603
43.179
42.639
41.344
40.938
39.322
39.800
44.193
44.686
44.569
45.432
46.151
46.562
46.455
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
24.68
22.77
21.42
18.54
16.17
18.35
22.81
25.86
27.04
30.00
34.21
36.82
37.08
14.76
13.72
13.85
15.58
14.64
16.30
13.93
13.27
15.25
17.44
22.40
10.94
15.19
17.20
19.40
17.89
18.74
20.37
23.72
16.75
18.62
18.94
22.56
18.46
20.23
18.47
18.73
18.89
18.95
16.52
17.48
16.05
18.01
21.52
21.52
24.04
24.69
24.15
25.30
22.78
17.31
15.58
16.86
15.34
15.96
19.11
17.14
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
TER
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4726
4727
4728
4729
4730
4731
4732
4733
4734
4735
4736
4737
4738
4739
4740
4741
4742
4743
4744
4745
4746
4747
4748
4749
4750
4751
4752
4753
4754
4755
4756
4757
4758
4759
4760
4761
4762
4763
4764
4765
4766
4767
4768
4769
4770
4771
4772
4773
4774
4775
4776
4777
4778
4779
4780
4781
4782
4783
4784
4785
CD1
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
OXT
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
ILE
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
GLY
GLY
GLY
GLY
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
MET
MET
MET
MET
MET
MET
MET
MET
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
A
A
A
B
B
B
B
B
B
B
B
B
B
B
B
580
581
581
581
581
581
581
581
581
582
582
582
582
582
582
582
582
582
582
582
582
582
582
583
583
583
583
583
583
583
583
584
584
584
584
585
585
585
585
585
585
585
585
585
585
585
585
585
1
1
1
1
1
1
1
1
2
2
2
2
3.251
-0.286
-1.611
-2.151
-1.468
-1.518
-1.457
-0.962
-2.799
-3.329
-3.693
-4.941
-5.892
-3.966
-4.823
-4.704
-5.773
-5.617
-6.268
-6.545
-7.567
-7.858
-8.360
-4.879
-5.880
-7.248
-8.130
-5.543
-5.542
-5.570
-5.490
-7.364
-8.654
-9.208
-10.120
-8.501
-8.484
-7.188
-6.156
-8.158
-9.007
-10.396
-10.599
-10.359
-10.110
-10.325
-7.267
59.822
57.943
57.797
56.456
55.459
57.822
59.136
58.933
59.825
56.345
55.125
54.608
55.378
55.455
54.469
53.116
54.855
52.667
53.660
55.969
53.525
55.847
54.640
53.297
52.536
52.862
53.465
51.092
50.090
50.457
48.787
52.601
52.768
51.381
50.995
50.670
49.229
49.321
49.838
48.405
48.366
47.736
46.776
45.439
44.891
44.633
49.029
48.097
43.514
42.917
43.383
43.194
41.372
40.612
39.181
40.633
43.961
44.644
43.971
43.732
46.097
46.896
46.764
47.791
47.580
48.200
47.744
48.604
48.106
48.535
43.707
42.975
43.559
42.950
43.271
42.123
40.947
42.429
44.845
45.443
45.417
44.677
46.258
46.383
47.218
46.722
45.128
43.800
43.900
42.814
42.946
44.153
41.857
48.422
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
15.08
17.63
19.19
19.55
19.34
18.38
16.58
13.18
15.43
21.34
23.22
23.54
23.04
26.68
28.75
27.29
26.50
28.45
25.99
25.58
24.73
27.75
26.45
24.79
25.58
25.48
23.74
28.72
31.11
35.45
29.56
27.46
32.19
33.53
37.42
32.96
34.26
35.66
34.96
35.58
36.09
39.02
43.32
44.75
46.72
42.88
40.69
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
O
N
N
C
C
O
N
C
C
O
C
C
C
N
C
N
N
O
33.311
33.381
31.927
31.366
34.270
34.718
35.780
37.369
31.259
29.845
29.959
30.529
41.797
41.199
41.323
42.388
42.088
41.387
42.468
42.110
40.294
40.333
40.620
39.776
22.879
24.171
24.575
24.384
25.019
26.266
27.221
26.541
25.057
25.419
26.916
27.618
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.11
19.03
18.57
17.80
18.44
18.72
18.96
12.50
20.44
22.50
23.72
25.91
N
C
C
O
C
C
S
C
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4786
4787
4788
4789
4790
4791
4792
4793
4794
4795
4796
4797
4798
4799
4800
4801
4802
4803
4804
4805
4806
4807
4808
4809
4810
4811
4812
4813
4814
4815
4816
4817
4818
4819
4820
4821
4822
4823
4824
4825
4826
4827
4828
4829
4830
4831
4832
4833
4834
4835
4836
4837
4838
4839
4840
4841
4842
4843
4844
4845
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
GLU
GLU
GLU
GLU
GLU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
2
2
2
2
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
5
5
5
5
5
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
7
7
7
7
8
8
8
8
8
8
8
8
8
8
9
9
9
9
9
29.325
27.906
27.009
27.643
29.422
29.788
28.891
29.149
29.884
30.951
31.138
32.289
27.834
26.865
27.434
26.870
25.644
24.836
25.495
26.534
24.947
28.601
29.080
30.230
30.781
29.611
30.722
31.820
31.250
30.239
32.469
33.194
33.425
33.821
31.813
31.309
32.507
33.575
30.511
29.844
28.600
30.477
27.981
29.857
28.608
32.342
33.174
32.367
31.466
34.314
35.098
35.984
34.953
36.397
35.762
32.574
31.958
33.032
34.014
30.778
38.912
38.552
39.378
37.084
41.692
42.003
41.261
41.100
43.503
44.281
45.659
43.546
40.731
40.021
38.642
37.977
39.929
41.239
42.449
42.329
43.552
38.221
36.866
36.818
35.745
36.297
37.999
38.129
37.921
38.501
39.492
39.375
39.827
40.570
37.040
36.809
36.757
36.310
35.517
35.337
35.874
34.620
35.667
34.444
34.959
37.390
37.199
37.472
38.284
38.137
38.046
37.133
38.895
37.382
38.434
36.795
37.129
37.100
36.353
36.197
25.229
25.519
24.640
25.275
27.501
28.879
29.852
31.043
29.158
28.416
29.027
28.389
29.272
30.026
30.436
31.302
29.130
28.931
28.235
27.579
28.340
29.932
30.136
31.123
31.404
28.831
31.533
32.490
33.874
34.252
32.299
30.962
33.401
30.261
34.654
35.990
36.886
36.464
36.079
37.436
37.664
38.421
38.861
39.626
39.842
38.038
39.222
40.472
40.445
39.222
40.474
40.772
41.519
41.983
42.419
41.571
42.836
43.899
43.762
43.173
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
21.47
22.47
24.62
22.91
22.79
20.38
18.92
17.85
17.21
17.12
14.80
17.48
15.80
16.96
18.77
20.67
18.18
21.53
25.00
23.66
25.15
16.96
15.41
16.34
16.67
15.14
15.65
11.85
9.59
8.83
10.15
7.73
13.22
6.54
8.98
8.57
7.77
6.83
7.88
4.54
3.87
5.60
4.99
9.32
9.13
7.17
9.58
9.79
12.20
11.04
14.07
16.58
19.08
18.55
20.23
11.07
10.56
12.31
12.76
11.70
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4846
4847
4848
4849
4850
4851
4852
4853
4854
4855
4856
4857
4858
4859
4860
4861
4862
4863
4864
4865
4866
4867
4868
4869
4870
4871
4872
4873
4874
4875
4876
4877
4878
4879
4880
4881
4882
4883
4884
4885
4886
4887
4888
4889
4890
4891
4892
4893
4894
4895
4896
4897
4898
4899
4900
4901
4902
4903
4904
4905
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLY
GLY
GLY
GLY
SER
SER
SER
SER
SER
SER
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PRO
PRO
PRO
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
9
9
9
9
10
10
10
10
10
11
11
11
11
11
11
11
11
11
12
12
12
12
13
13
13
13
13
13
14
14
14
14
14
14
14
14
14
14
14
14
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
16
16
17
17
17
30.978
29.689
29.761
28.612
32.825
33.791
33.420
33.483
33.891
32.911
32.493
32.702
33.276
31.067
29.945
28.731
27.725
28.113
32.419
32.062
33.246
34.230
33.108
34.153
34.958
36.094
33.497
32.691
34.400
35.102
35.975
36.805
34.210
33.715
32.597
34.396
32.141
33.942
32.800
32.272
35.894
37.063
37.042
35.938
36.991
38.198
38.356
39.807
40.736
37.744
38.325
39.601
37.601
40.198
38.204
39.489
40.087
40.142
41.508
42.125
34.680
33.855
32.625
34.418
37.839
37.876
36.939
37.289
39.298
35.763
34.673
33.314
33.267
34.803
34.851
35.340
35.908
37.258
32.182
30.978
30.286
29.941
30.062
29.495
30.539
30.314
28.680
27.715
31.722
32.777
33.677
34.323
33.573
32.736
31.983
32.694
31.183
31.870
31.145
30.361
33.805
34.263
33.598
33.466
35.722
33.114
32.407
32.370
32.254
30.984
30.086
29.592
29.819
28.884
29.109
28.659
27.974
32.521
32.462
31.117
43.276
43.435
43.311
43.682
44.991
46.075
47.230
48.399
46.557
46.870
47.748
47.089
46.006
48.286
47.302
48.050
47.076
46.704
47.721
46.983
46.314
46.976
44.993
44.161
43.435
43.070
43.126
43.743
43.237
42.549
43.388
42.756
41.617
40.455
40.642
39.247
39.642
38.229
38.461
37.504
44.716
45.444
46.787
47.328
45.687
47.277
48.557
49.118
48.303
48.514
47.461
47.603
46.326
46.591
45.313
45.461
44.458
50.426
50.926
50.570
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
10.26
13.30
13.31
10.54
12.16
14.73
14.98
16.08
14.72
15.79
16.80
17.80
20.21
17.61
19.65
15.87
17.25
14.16
18.57
18.67
17.26
18.07
16.15
12.64
10.14
8.93
11.25
10.22
11.37
11.61
11.67
15.46
12.78
14.51
14.96
14.27
15.43
13.74
14.99
18.69
10.67
8.99
8.92
10.77
9.15
8.99
11.37
12.71
11.92
10.42
10.85
14.03
11.53
11.76
9.98
11.24
11.58
14.93
16.51
15.68
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
N
C
C
O
C
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4906
4907
4908
4909
4910
4911
4912
4913
4914
4915
4916
4917
4918
4919
4920
4921
4922
4923
4924
4925
4926
4927
4928
4929
4930
4931
4932
4933
4934
4935
4936
4937
4938
4939
4940
4941
4942
4943
4944
4945
4946
4947
4948
4949
4950
4951
4952
4953
4954
4955
4956
4957
4958
4959
4960
4961
4962
4963
4964
4965
O
CB
CG
CD
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
PRO
PRO
PRO
PRO
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
SER
SER
SER
SER
SER
SER
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
THR
THR
THR
THR
THR
THR
THR
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
17
17
17
17
18
18
18
18
18
18
18
18
19
19
19
19
19
19
20
20
20
20
20
20
20
20
20
21
21
21
21
21
21
21
22
22
22
22
22
22
22
22
22
23
23
23
23
23
23
23
23
24
24
24
24
24
24
24
24
24
41.383
41.349
40.007
39.217
43.410
44.172
44.977
45.551
45.070
46.259
44.241
47.229
45.200
45.939
45.373
44.647
47.414
47.663
45.689
45.279
45.889
45.242
45.284
46.551
46.382
45.253
47.403
47.094
47.613
47.311
47.928
49.043
49.757
49.016
46.472
46.438
45.033
44.385
47.324
48.757
49.541
49.196
50.618
44.526
43.145
43.232
43.813
42.444
41.012
40.193
40.521
42.688
42.540
41.318
40.314
42.303
41.986
42.983
44.295
45.360
30.148
32.602
32.011
32.575
31.063
29.829
29.751
28.730
29.581
30.486
29.674
30.087
30.876
31.030
32.330
33.003
31.344
32.719
32.764
34.129
35.249
36.264
34.474
34.249
34.508
34.644
34.541
35.041
36.029
35.908
36.645
36.317
35.084
37.125
35.014
34.822
34.493
33.658
33.668
33.757
32.526
31.428
32.702
35.084
34.929
34.531
35.214
36.281
36.299
35.785
37.693
33.381
32.972
33.694
33.703
31.475
31.019
29.974
30.513
29.943
50.405
52.414
52.695
51.548
50.262
50.308
51.590
51.912
49.056
48.949
47.784
47.829
52.256
53.521
54.039
53.302
53.319
53.025
55.259
55.594
54.827
54.598
57.040
57.770
59.251
59.733
59.938
54.350
53.452
51.985
51.229
53.712
53.765
55.002
51.466
50.026
49.593
50.204
49.655
50.071
49.761
50.158
49.021
48.518
48.096
46.654
45.819
48.129
47.709
48.847
47.363
46.340
44.954
44.443
45.143
44.869
43.482
43.145
42.901
43.440
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.00
15.31
14.82
14.86
14.39
15.29
15.79
18.35
12.72
12.72
16.26
15.09
17.63
18.61
21.52
20.70
18.44
19.72
24.36
24.63
24.17
25.61
27.01
29.16
30.79
29.16
32.56
21.95
20.76
18.45
18.97
23.05
26.97
26.01
16.57
15.97
16.38
18.74
13.81
14.10
12.75
11.67
12.88
15.12
15.59
17.17
19.89
11.24
10.38
8.79
8.20
17.63
17.90
17.07
18.36
17.58
12.74
14.07
12.16
12.70
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4966
4967
4968
4969
4970
4971
4972
4973
4974
4975
4976
4977
4978
4979
4980
4981
4982
4983
4984
4985
4986
4987
4988
4989
4990
4991
4992
4993
4994
4995
4996
4997
4998
4999
5000
5001
5002
5003
5004
5005
5006
5007
5008
5009
5010
5011
5012
5013
5014
5015
5016
5017
5018
5019
5020
5021
5022
5023
5024
5025
NH1
NH2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
ARG
ARG
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
24
24
25
25
25
25
25
25
25
26
26
26
26
26
26
26
26
26
26
26
27
27
27
27
27
27
27
27
28
28
28
28
28
28
28
28
28
28
28
29
29
29
29
29
30
30
30
30
30
30
30
30
30
31
31
31
31
31
31
31
45.242
46.563
41.421
40.288
40.083
41.107
40.576
39.784
40.111
38.873
38.591
37.593
36.713
37.958
38.959
38.300
39.292
38.937
37.656
39.882
37.635
36.761
36.322
37.172
37.589
37.048
38.241
36.341
35.033
34.523
34.253
33.684
33.277
32.172
31.346
30.970
29.728
28.824
29.384
34.555
34.372
33.898
34.205
35.689
33.089
32.737
34.007
35.072
31.993
30.939
31.510
31.207
29.820
33.989
35.225
35.598
34.748
35.093
36.481
36.881
28.971
30.330
34.382
34.987
34.337
34.116
36.451
37.135
37.033
33.971
33.398
34.256
34.867
32.024
30.984
29.626
28.656
27.538
27.274
26.651
34.295
35.147
34.313
33.677
36.336
37.579
38.452
37.295
34.248
33.518
34.407
35.475
32.776
32.406
31.253
31.442
31.675
32.048
31.469
34.030
34.947
34.120
32.939
35.513
34.624
33.903
33.328
33.991
34.856
34.238
33.635
34.460
34.280
32.135
31.584
32.541
33.131
30.202
29.557
28.436
44.343
43.041
43.308
42.631
41.270
40.623
42.547
41.494
43.862
40.825
39.509
38.751
39.359
39.593
39.921
40.058
40.479
41.120
41.412
41.439
37.420
36.627
35.447
34.815
36.159
35.488
35.197
34.176
35.157
34.007
32.826
33.036
34.461
33.492
34.015
35.390
35.757
34.862
37.029
31.591
30.460
29.309
29.302
29.981
28.379
27.154
26.491
26.573
26.219
25.320
24.054
22.797
22.418
25.839
25.297
24.193
23.534
24.678
24.848
23.877
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
9.80
12.48
16.18
14.57
13.59
14.46
15.43
21.10
19.59
13.43
15.74
19.43
22.06
10.15
14.70
15.99
15.02
14.73
12.99
13.59
20.57
20.46
18.65
17.01
23.35
23.92
23.70
25.02
16.91
18.69
17.92
17.83
18.79
18.49
16.02
19.24
22.50
22.55
24.76
20.06
22.33
23.54
25.17
23.25
23.05
24.01
24.93
24.19
20.69
18.11
20.93
24.29
27.66
22.90
22.63
22.55
25.46
19.89
22.05
21.53
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5026
5027
5028
5029
5030
5031
5032
5033
5034
5035
5036
5037
5038
5039
5040
5041
5042
5043
5044
5045
5046
5047
5048
5049
5050
5051
5052
5053
5054
5055
5056
5057
5058
5059
5060
5061
5062
5063
5064
5065
5066
5067
5068
5069
5070
5071
5072
5073
5074
5075
5076
5077
5078
5079
5080
5081
5082
5083
5084
5085
CE
NZ
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
SG
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
LYS
LYS
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
CYS
CYS
CYS
CYS
CYS
CYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
31
31
32
32
32
32
33
33
33
33
33
33
33
33
34
34
34
34
34
34
34
35
35
35
35
35
35
35
36
36
36
36
36
36
36
36
36
36
36
37
37
37
37
37
37
38
38
38
38
38
38
38
38
38
39
39
39
39
39
39
35.936
36.070
36.883
37.344
37.281
38.195
36.330
36.345
37.565
37.841
35.225
33.978
33.953
32.985
38.256
39.240
40.626
40.738
38.756
37.288
38.883
41.680
42.962
43.900
44.581
43.650
42.713
44.165
44.082
44.870
43.830
42.754
45.776
47.066
47.605
46.577
46.814
48.049
45.754
43.991
43.163
44.136
45.152
42.362
41.187
43.905
44.876
44.166
43.166
45.781
46.890
47.792
48.969
47.328
44.612
43.878
44.791
46.023
43.657
42.563
27.241
26.316
32.789
33.618
35.086
35.788
35.614
37.037
37.590
38.727
37.529
37.810
37.775
38.076
36.998
37.801
37.184
35.964
38.238
38.738
37.207
37.937
37.309
37.526
36.596
37.560
37.164
38.957
38.720
38.908
39.200
39.710
40.102
40.131
41.557
42.415
43.385
43.696
44.013
38.738
39.117
39.485
38.823
37.965
38.474
40.502
40.872
41.501
42.196
41.869
42.214
43.318
43.299
44.195
41.311
41.841
42.963
42.816
40.788
41.295
23.792
24.899
24.034
22.940
23.273
22.854
24.053
24.326
24.981
24.605
25.134
24.349
23.123
25.001
25.960
26.651
26.615
26.754
28.060
28.048
29.116
26.321
26.155
27.293
27.677
24.825
23.705
24.610
27.812
29.011
30.070
29.753
28.787
29.580
29.739
30.349
31.245
31.673
31.736
31.309
32.462
33.538
33.705
32.955
34.219
34.326
35.339
36.525
36.322
34.712
35.663
35.158
35.517
34.426
37.751
38.867
39.356
39.426
39.957
40.815
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.22
20.50
22.46
21.83
20.82
21.62
17.85
15.02
15.70
19.05
14.47
20.15
22.91
22.05
13.78
13.72
14.69
19.71
16.04
18.44
11.75
12.10
13.94
14.29
18.32
15.03
19.95
16.33
14.21
13.95
14.54
15.24
16.63
23.42
30.18
35.24
34.42
35.26
34.88
14.03
12.36
12.51
14.09
13.45
22.42
15.45
17.63
16.94
18.49
19.36
26.97
30.37
30.79
35.41
14.09
12.99
15.35
15.49
9.68
11.80
C
N
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
S
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5086
5087
5088
5089
5090
5091
5092
5093
5094
5095
5096
5097
5098
5099
5100
5101
5102
5103
5104
5105
5106
5107
5108
5109
5110
5111
5112
5113
5114
5115
5116
5117
5118
5119
5120
5121
5122
5123
5124
5125
5126
5127
5128
5129
5130
5131
5132
5133
5134
5135
5136
5137
5138
5139
5140
5141
5142
5143
5144
5145
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
39
40
40
40
40
40
40
40
40
41
41
41
41
41
41
41
41
41
41
41
41
42
42
42
42
42
43
43
43
43
43
43
43
43
44
44
44
44
44
44
44
44
44
44
44
45
45
45
45
45
45
45
45
45
45
45
45
46
46
46
43.172
44.246
45.001
44.417
43.185
44.839
45.410
44.309
45.883
45.214
44.659
45.406
46.629
44.468
45.723
46.480
46.060
47.618
47.178
47.969
49.148
44.644
45.251
44.567
43.566
45.010
45.082
44.430
43.117
43.092
45.372
44.678
44.595
44.204
42.073
40.810
40.951
40.569
39.733
39.173
38.121
37.087
36.842
37.566
35.868
41.585
41.785
43.029
43.684
41.854
40.634
40.828
39.396
39.820
38.393
38.606
37.584
43.549
44.773
44.371
39.476
44.144
45.209
45.357
45.507
46.517
46.626
46.350
48.027
45.290
45.348
46.165
46.367
43.973
43.152
43.143
42.398
42.373
41.615
41.618
40.893
46.671
47.360
46.883
46.159
48.857
47.262
46.919
47.712
48.836
47.290
47.573
46.723
48.682
47.238
47.962
49.398
50.300
47.286
46.086
45.348
46.195
46.181
45.420
46.938
49.653
51.008
51.680
52.483
50.966
50.437
49.455
51.034
49.099
50.705
49.721
49.301
51.274
51.921
53.235
39.459
39.580
40.184
41.569
41.666
39.428
38.047
37.060
37.799
42.645
43.996
45.043
45.004
44.571
44.602
45.730
43.528
45.800
43.572
44.704
44.739
46.007
47.137
48.408
48.366
46.994
49.569
50.831
50.892
50.373
51.998
53.314
54.186
53.460
51.585
51.577
51.989
51.264
52.396
51.661
52.462
53.047
54.358
55.173
54.855
53.109
53.578
52.976
53.653
55.098
55.867
56.798
55.779
57.656
56.654
57.577
58.410
51.818
51.318
50.690
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
10.16
13.71
14.74
16.82
18.58
13.68
11.33
14.45
11.76
16.42
18.55
22.60
23.31
15.60
11.54
14.92
10.76
16.59
11.81
16.22
16.81
24.75
26.31
24.98
27.26
27.17
22.99
23.55
23.20
24.45
24.29
23.01
21.87
24.54
22.05
22.74
23.09
27.03
23.39
24.40
22.93
20.85
20.25
18.62
16.07
22.92
21.01
20.18
17.06
21.32
20.81
24.10
23.55
28.03
23.73
26.40
31.04
21.29
23.70
25.33
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5146
5147
5148
5149
5150
5151
5152
5153
5154
5155
5156
5157
5158
5159
5160
5161
5162
5163
5164
5165
5166
5167
5168
5169
5170
5171
5172
5173
5174
5175
5176
5177
5178
5179
5180
5181
5182
5183
5184
5185
5186
5187
5188
5189
5190
5191
5192
5193
5194
5195
5196
5197
5198
5199
5200
5201
5202
5203
5204
5205
O
CB
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
CA
C
O
CB
ALA
ALA
SER
SER
SER
SER
SER
SER
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
HIS
HIS
HIS
HIS
HIS
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
46
46
47
47
47
47
47
47
48
48
48
48
48
48
48
49
49
49
49
49
49
49
49
49
50
50
50
50
50
50
50
50
50
51
51
51
51
51
51
51
51
51
52
52
52
52
52
52
52
52
53
53
53
53
53
54
54
54
54
54
43.326
45.384
45.147
44.775
45.172
46.206
45.377
46.800
44.568
44.754
46.120
46.395
43.734
42.609
43.395
47.017
48.367
49.092
49.915
49.203
48.887
49.772
49.405
50.846
48.720
49.481
49.252
48.135
49.021
49.572
48.924
49.141
48.215
50.275
49.977
49.272
49.566
51.249
51.344
51.115
49.950
52.101
48.433
47.775
48.815
49.615
46.586
45.507
45.315
44.201
48.911
49.803
49.199
47.973
49.833
49.978
49.422
49.452
50.390
50.290
53.278
51.154
54.299
55.561
55.713
55.146
56.697
56.690
56.613
56.631
57.049
56.782
57.636
57.464
57.427
57.608
57.938
56.706
56.781
58.708
60.249
61.194
62.373
60.784
55.537
54.309
53.673
53.781
53.401
54.007
53.560
52.409
54.395
53.064
52.160
50.907
50.407
51.690
52.149
51.085
50.796
50.575
50.325
49.091
48.048
48.245
48.834
49.873
50.418
49.314
46.983
45.901
45.196
45.273
44.920
44.495
43.900
42.389
41.885
44.267
50.027
50.177
50.862
50.242
48.756
48.371
51.083
50.914
47.933
46.476
45.979
44.821
45.995
46.972
48.274
46.804
46.352
45.827
44.924
47.396
47.395
46.514
46.324
46.034
46.320
46.165
44.777
44.247
47.325
48.622
49.956
50.410
50.555
44.109
42.969
43.477
44.572
42.186
40.716
39.613
39.272
39.055
42.643
43.000
42.669
41.754
42.122
42.146
40.743
42.696
43.438
43.096
41.895
41.732
44.245
41.070
39.861
40.013
40.642
38.655
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
24.60
23.42
27.98
30.01
29.14
29.18
31.61
34.97
28.29
25.32
24.43
20.62
24.60
25.59
27.67
26.91
28.24
27.92
26.91
26.98
33.47
37.73
38.71
36.91
30.28
33.07
32.45
33.03
34.73
40.90
45.51
46.61
44.94
31.83
30.94
27.41
28.67
33.22
34.24
35.21
34.36
34.22
22.24
19.38
18.79
19.18
19.56
21.67
23.55
23.42
19.11
19.25
18.67
17.04
20.05
17.84
19.84
21.02
23.62
17.95
O
C
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5206
5207
5208
5209
5210
5211
5212
5213
5214
5215
5216
5217
5218
5219
5220
5221
5222
5223
5224
5225
5226
5227
5228
5229
5230
5231
5232
5233
5234
5235
5236
5237
5238
5239
5240
5241
5242
5243
5244
5245
5246
5247
5248
5249
5250
5251
5252
5253
5254
5255
5256
5257
5258
5259
5260
5261
5262
5263
5264
5265
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
CA
C
O
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
N
CA
C
O
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
OD1
OD2
N
HIS
HIS
HIS
HIS
HIS
ALA
ALA
ALA
ALA
ALA
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
SER
SER
SER
SER
SER
SER
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
54
54
54
54
54
55
55
55
55
55
56
56
56
56
56
56
56
56
57
57
57
57
57
58
58
58
58
59
59
59
59
59
59
59
59
59
60
60
60
60
60
61
61
61
61
62
62
62
62
62
62
63
63
63
63
63
63
63
63
64
50.183
49.125
51.066
49.303
50.464
48.461
48.652
47.957
46.735
48.230
48.697
48.139
47.382
47.886
49.221
48.947
50.236
47.932
46.190
45.407
45.527
45.036
43.932
46.174
46.375
45.110
44.186
45.014
43.828
43.931
44.778
43.762
42.377
42.540
42.960
41.769
43.053
42.947
42.211
41.842
42.191
41.868
41.217
39.949
39.591
39.271
38.143
37.138
37.550
38.618
39.952
35.880
34.995
34.290
34.760
34.074
32.888
31.745
33.111
33.238
45.735
46.349
46.679
47.631
47.810
41.624
40.189
39.520
39.645
39.527
38.880
38.444
37.177
36.373
38.176
38.276
38.098
37.293
37.015
35.803
34.882
35.145
36.144
33.760
32.904
32.200
32.123
31.683
30.942
29.616
28.802
30.714
30.365
29.718
30.643
31.295
29.431
28.206
27.086
26.065
28.489
27.308
26.306
26.904
28.034
26.242
26.852
25.744
24.653
27.161
27.666
25.860
24.731
24.847
25.628
24.711
25.652
25.212
26.817
24.126
38.340
37.833
38.788
38.002
38.588
39.568
39.451
38.240
38.091
40.769
37.309
36.029
36.295
37.071
34.981
33.452
32.690
32.898
35.735
35.884
34.676
33.576
36.084
34.831
33.679
33.261
34.050
32.035
31.624
32.316
31.980
30.099
29.491
28.106
26.980
26.487
33.292
34.072
33.320
33.923
35.354
32.041
31.224
30.669
31.013
29.744
29.052
28.998
28.644
27.678
27.747
29.326
29.201
27.847
27.043
30.405
30.281
30.486
29.940
27.460
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.88
16.11
15.56
17.17
15.81
20.01
20.13
19.64
17.99
20.13
18.22
17.02
15.07
15.21
18.51
16.21
18.58
15.24
13.18
12.97
13.03
15.72
10.74
13.15
14.87
14.67
15.40
17.23
20.26
20.44
20.81
23.13
23.77
22.95
22.75
23.19
20.59
19.98
19.57
21.38
19.53
18.67
17.83
17.59
18.50
15.44
12.61
11.18
14.52
12.45
14.37
11.21
14.71
16.10
17.21
16.61
21.88
24.99
23.40
17.56
C
N
C
C
N
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
N
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
N
C
C
O
N
C
C
O
C
O
N
C
C
O
C
C
O
O
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5266
5267
5268
5269
5270
5271
5272
5273
5274
5275
5276
5277
5278
5279
5280
5281
5282
5283
5284
5285
5286
5287
5288
5289
5290
5291
5292
5293
5294
5295
5296
5297
5298
5299
5300
5301
5302
5303
5304
5305
5306
5307
5308
5309
5310
5311
5312
5313
5314
5315
5316
5317
5318
5319
5320
5321
5322
5323
5324
5325
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
64
64
64
64
64
64
64
64
65
65
65
65
65
65
65
65
65
65
65
66
66
66
66
66
66
66
66
66
66
66
67
67
67
67
67
67
67
67
68
68
68
68
68
68
68
68
68
68
68
68
69
69
69
69
69
69
69
69
69
69
32.486
32.252
32.745
31.190
29.848
28.685
27.572
28.898
31.612
31.264
32.135
32.161
29.821
28.872
27.405
26.620
26.190
26.270
25.723
32.846
33.477
34.928
35.276
32.939
31.471
30.538
31.066
29.176
29.724
28.776
35.786
37.131
37.043
36.026
38.034
38.647
39.292
38.537
38.081
38.186
39.561
40.600
38.084
36.718
36.352
35.862
35.071
34.596
34.221
32.951
39.595
40.839
40.953
39.926
40.899
40.920
42.110
39.736
42.084
39.742
24.485
25.951
26.387
23.673
23.838
23.144
23.684
22.060
26.777
28.132
29.239
30.349
28.452
27.522
27.777
26.652
26.550
27.566
25.375
28.962
30.010
29.687
28.517
30.101
30.450
29.426
31.763
29.713
32.050
31.039
30.682
30.576
30.919
31.470
31.628
31.346
30.315
32.224
30.561
30.808
31.328
30.696
29.529
28.951
27.963
29.421
27.462
28.915
27.958
27.504
32.514
33.067
32.885
32.930
34.507
34.582
34.366
34.707
34.190
34.518
26.254
25.926
24.898
26.001
26.761
26.017
25.982
25.445
26.763
26.332
26.923
26.373
26.658
25.950
26.229
25.737
24.470
23.595
24.050
28.030
28.802
28.894
28.958
30.243
30.347
30.394
30.307
30.323
30.260
30.248
28.873
29.400
30.891
31.345
28.801
27.437
27.240
26.580
31.664
33.087
33.419
33.193
33.856
33.905
33.027
34.859
33.112
34.939
34.061
34.149
33.976
34.447
35.952
36.640
34.069
32.573
31.918
31.900
30.572
30.563
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
21.54
20.95
23.22
25.24
30.93
35.14
33.66
38.12
21.12
17.69
17.28
16.19
14.43
19.86
21.83
22.62
24.46
25.46
24.78
16.29
16.94
17.10
17.27
15.35
15.98
17.41
14.77
16.91
17.08
17.20
16.74
17.71
16.32
17.12
22.88
26.42
28.70
31.99
15.84
11.88
12.46
10.53
9.16
7.64
7.47
7.60
8.37
7.64
8.15
9.99
10.00
12.34
13.95
16.96
9.31
5.82
8.94
6.91
8.54
3.97
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5326
5327
5328
5329
5330
5331
5332
5333
5334
5335
5336
5337
5338
5339
5340
5341
5342
5343
5344
5345
5346
5347
5348
5349
5350
5351
5352
5353
5354
5355
5356
5357
5358
5359
5360
5361
5362
5363
5364
5365
5366
5367
5368
5369
5370
5371
5372
5373
5374
5375
5376
5377
5378
5379
5380
5381
5382
5383
5384
5385
CZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
SG
N
CA
C
O
CB
OG
N
CA
C
O
CB
OG1
CG2
N
PHE
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
CYS
CYS
CYS
CYS
CYS
CYS
SER
SER
SER
SER
SER
SER
THR
THR
THR
THR
THR
THR
THR
LYS
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
69
70
70
70
70
70
70
70
70
70
71
71
71
71
71
72
72
72
72
72
72
72
72
73
73
73
73
73
73
73
73
74
74
74
74
74
74
74
74
74
75
75
75
75
75
75
76
76
76
76
76
76
77
77
77
77
77
77
77
78
40.902
42.138
42.295
43.573
44.563
42.477
42.727
43.124
44.306
42.243
43.599
44.783
44.988
44.062
44.505
46.106
46.377
46.868
47.857
47.477
47.968
46.876
49.128
46.077
46.318
46.969
46.278
44.960
44.285
44.533
42.833
48.246
48.932
48.398
48.691
50.415
51.063
51.391
51.102
51.957
47.620
47.043
47.598
47.010
45.580
44.991
48.645
49.387
48.513
48.491
50.655
51.786
47.769
46.945
45.623
44.711
46.595
45.844
47.808
45.460
34.264
32.672
32.451
33.170
33.013
30.954
30.433
28.958
28.657
28.129
33.978
34.724
34.490
33.970
36.206
34.946
34.780
36.131
36.680
33.733
33.441
32.831
32.494
36.710
38.040
37.887
37.538
38.712
39.539
39.054
39.574
38.246
38.088
39.281
40.413
38.317
37.528
36.090
35.205
35.874
39.040
40.091
40.020
39.398
39.810
39.871
40.790
40.690
41.202
40.630
41.570
41.109
42.271
42.821
42.058
42.540
44.226
44.123
45.105
40.921
29.903
36.519
37.940
38.319
37.597
38.115
39.510
39.573
39.358
39.845
39.387
39.817
41.301
41.938
39.696
41.897
43.330
43.830
43.325
43.594
45.018
45.873
45.015
44.758
45.324
46.691
47.649
45.507
44.451
43.079
44.717
46.859
48.135
48.888
48.485
47.975
46.857
47.195
46.386
48.265
49.929
50.718
52.137
53.016
50.764
49.086
52.436
53.681
54.802
55.891
53.640
52.882
54.574
55.629
55.787
56.468
55.290
54.101
55.061
55.045
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
6.33
12.17
13.46
15.61
14.07
15.87
19.26
20.73
20.26
21.68
16.90
16.43
17.95
16.68
14.58
18.07
17.68
18.12
16.22
16.29
14.28
10.45
12.23
17.25
14.28
16.27
16.15
9.77
2.15
2.00
2.00
18.12
18.76
19.94
21.12
17.07
20.01
18.63
17.15
20.21
20.19
20.55
19.26
20.79
21.39
22.81
19.23
17.35
16.25
19.66
19.04
22.66
12.57
12.90
13.98
15.06
13.71
17.94
14.74
16.33
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
S
N
C
C
O
C
O
N
C
C
O
C
O
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5386
5387
5388
5389
5390
5391
5392
5393
5394
5395
5396
5397
5398
5399
5400
5401
5402
5403
5404
5405
5406
5407
5408
5409
5410
5411
5412
5413
5414
5415
5416
5417
5418
5419
5420
5421
5422
5423
5424
5425
5426
5427
5428
5429
5430
5431
5432
5433
5434
5435
5436
5437
5438
5439
5440
5441
5442
5443
5444
5445
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
78
78
78
78
78
78
78
78
79
79
79
79
79
79
79
79
79
79
79
80
80
80
80
80
80
80
81
81
81
81
81
81
81
81
81
82
82
82
82
82
82
82
82
82
82
82
82
83
83
83
83
83
83
83
84
84
84
84
84
84
44.217
42.980
41.863
43.950
45.112
45.741
46.937
47.913
43.161
42.064
42.477
43.643
41.969
41.593
41.210
42.303
42.764
42.116
43.888
41.491
41.771
40.561
39.428
42.253
41.255
42.682
40.801
39.845
40.489
41.709
39.523
40.778
40.564
41.744
41.833
39.812
40.482
39.697
38.467
40.876
39.850
39.051
39.730
38.122
38.812
37.998
37.003
40.360
39.703
40.376
41.569
39.704
41.066
38.746
39.637
40.216
40.503
39.630
39.226
38.917
40.165
40.915
40.561
39.575
38.813
39.417
38.471
38.745
41.873
42.712
43.120
43.481
43.965
43.779
45.099
46.054
46.680
46.555
47.414
43.052
43.208
43.770
43.327
41.866
40.781
41.977
44.849
45.370
45.198
45.385
46.807
47.660
49.025
49.847
50.947
44.777
44.448
44.875
44.799
42.956
41.884
41.267
41.501
40.323
40.545
40.000
39.158
45.410
45.685
44.830
44.572
47.171
47.715
47.370
44.258
43.408
44.307
45.085
42.345
41.193
54.999
54.544
54.766
56.425
56.952
58.174
58.227
59.290
53.644
53.230
51.848
51.592
54.105
55.561
56.201
56.110
57.189
58.372
57.091
50.963
49.558
48.846
49.057
48.959
49.168
47.505
48.115
47.164
45.798
45.704
47.507
47.534
48.120
47.737
48.660
44.727
43.462
42.267
42.320
43.332
43.738
42.790
45.064
43.172
45.440
44.494
44.888
41.252
39.977
38.938
39.094
39.555
39.182
38.423
37.986
36.961
35.776
35.418
36.501
37.462
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
17.14
16.94
17.51
21.46
27.97
33.73
42.16
50.01
15.32
15.34
15.58
12.60
18.55
20.17
20.48
22.84
27.04
30.32
26.60
15.60
17.31
18.35
19.00
17.97
20.25
16.47
18.61
18.04
15.93
17.89
18.38
22.67
25.52
24.85
28.05
12.80
10.72
9.27
6.48
9.63
12.93
13.06
10.30
10.18
7.70
8.06
12.39
9.26
11.12
12.46
13.20
10.31
10.29
7.22
10.94
14.39
15.57
15.66
16.66
20.03
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5446
5447
5448
5449
5450
5451
5452
5453
5454
5455
5456
5457
5458
5459
5460
5461
5462
5463
5464
5465
5466
5467
5468
5469
5470
5471
5472
5473
5474
5475
5476
5477
5478
5479
5480
5481
5482
5483
5484
5485
5486
5487
5488
5489
5490
5491
5492
5493
5494
5495
5496
5497
5498
5499
5500
5501
5502
5503
5504
5505
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
PHE
PHE
PHE
PHE
PHE
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
GLY
GLY
GLY
GLY
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
84
84
84
84
84
85
85
85
85
85
85
85
85
86
86
86
86
86
86
86
86
87
87
87
87
87
87
87
88
88
88
88
89
89
89
89
89
89
89
90
90
90
90
90
90
90
90
90
91
91
91
91
92
92
92
92
92
92
92
92
37.743
39.785
37.469
39.481
38.330
41.654
41.800
41.647
42.573
43.131
43.433
42.260
44.654
40.496
40.282
40.981
40.987
38.788
38.032
36.583
38.296
41.674
42.175
41.772
42.167
43.711
43.891
44.523
41.094
40.469
41.178
42.215
40.549
41.178
41.542
42.690
40.080
39.053
39.115
40.663
41.046
41.947
42.542
39.793
38.681
37.336
36.287
37.260
42.029
42.772
41.919
42.536
40.590
39.780
40.205
40.091
38.315
37.488
37.371
38.360
41.208
40.105
40.169
39.061
39.103
44.290
44.916
43.817
43.016
45.594
46.244
47.071
47.129
43.709
42.723
43.276
44.504
42.621
42.072
42.242
40.602
42.487
42.975
42.026
40.849
43.123
44.196
43.377
42.530
41.669
41.558
42.194
40.849
40.400
41.555
41.660
39.590
39.316
40.586
42.496
43.688
44.601
45.543
44.502
43.789
44.543
43.928
45.856
44.430
45.377
46.212
47.052
46.026
46.854
46.703
45.581
46.433
46.214
44.767
44.041
38.197
37.575
39.062
38.425
39.177
35.119
33.823
32.788
32.631
33.653
32.311
31.805
32.442
32.146
31.126
29.887
29.758
30.913
32.091
31.927
32.251
29.038
27.746
26.617
26.620
27.856
28.759
26.603
25.579
24.579
23.218
22.972
22.247
20.998
20.057
19.655
20.349
21.417
22.224
19.704
18.941
19.804
19.264
18.571
17.798
17.757
17.989
17.472
21.140
21.954
22.904
23.564
23.076
23.996
25.454
25.994
24.094
22.876
22.465
22.573
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
17.48
22.09
17.24
18.11
18.25
15.75
15.07
14.71
16.45
16.58
15.52
13.78
17.09
15.58
14.36
16.50
18.70
12.12
12.39
10.62
12.18
16.64
17.10
17.07
16.08
19.31
23.48
18.31
18.04
18.27
21.10
19.32
23.87
25.18
25.89
25.37
25.48
25.62
23.52
26.42
28.08
28.66
29.81
29.45
30.02
31.74
30.40
31.74
27.26
23.41
22.46
21.51
22.30
23.57
24.12
24.76
22.50
22.98
22.90
21.43
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5506
5507
5508
5509
5510
5511
5512
5513
5514
5515
5516
5517
5518
5519
5520
5521
5522
5523
5524
5525
5526
5527
5528
5529
5530
5531
5532
5533
5534
5535
5536
5537
5538
5539
5540
5541
5542
5543
5544
5545
5546
5547
5548
5549
5550
5551
5552
5553
5554
5555
5556
5557
5558
5559
5560
5561
5562
5563
5564
5565
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
GLU
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
VAL
VAL
VAL
VAL
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
THR
THR
THR
THR
THR
THR
THR
GLY
GLY
GLY
GLY
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
92
93
93
93
93
93
94
94
94
94
94
94
94
95
95
95
95
95
95
95
95
95
95
95
95
96
96
96
96
96
96
96
96
96
96
96
97
97
97
97
98
98
98
98
98
98
98
98
98
99
99
99
99
99
99
99
100
100
100
100
36.284
40.745
40.967
39.677
39.153
42.039
39.051
37.865
38.257
39.024
36.831
35.614
36.401
37.766
37.991
36.717
35.610
38.329
39.772
40.045
40.819
41.318
42.096
42.359
43.660
36.799
35.635
35.735
36.813
35.663
34.462
34.602
33.214
33.503
32.136
32.279
34.622
34.564
33.114
32.207
32.863
31.534
30.671
29.467
31.663
30.414
30.812
31.186
30.784
31.246
30.407
29.887
28.703
31.049
31.683
29.926
30.725
30.280
31.435
32.524
44.377
47.736
47.651
47.858
48.983
48.628
46.838
47.028
46.917
45.998
45.966
46.071
46.058
47.717
47.496
46.854
47.306
48.797
49.326
50.434
48.753
50.963
49.250
50.312
50.664
45.731
45.098
45.346
45.214
43.576
42.839
41.519
43.435
40.833
42.746
41.434
45.583
45.649
45.697
45.760
45.746
45.761
46.865
46.682
45.973
45.869
45.701
46.686
44.569
48.025
49.088
48.709
48.954
50.455
50.621
51.481
48.081
47.623
47.526
47.190
22.032
26.096
27.529
28.361
28.325
27.947
28.985
29.811
31.264
31.536
29.529
30.429
28.094
32.217
33.648
34.226
33.900
34.408
34.291
33.510
34.955
33.351
34.790
33.944
33.615
34.968
35.592
37.049
37.601
35.450
36.057
36.410
36.209
36.897
36.723
37.063
37.702
39.152
39.605
38.790
40.890
41.435
40.883
40.712
42.933
43.818
45.269
45.911
45.738
40.601
40.112
38.746
38.497
40.103
41.362
40.035
37.897
36.589
35.656
36.098
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
26.32
24.45
23.47
22.04
24.22
22.45
17.72
14.76
13.36
14.85
14.92
11.66
15.63
12.97
13.40
13.69
13.90
11.96
13.21
19.67
14.17
17.34
19.05
17.57
12.90
13.13
12.55
10.44
13.22
11.37
11.44
12.95
11.78
10.49
10.16
8.92
9.01
11.69
10.68
13.87
9.41
10.21
12.82
15.14
11.74
13.31
14.54
16.87
13.04
14.36
16.12
16.57
15.27
16.90
20.42
21.20
16.35
14.85
14.40
15.39
O
N
C
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5566
5567
5568
5569
5570
5571
5572
5573
5574
5575
5576
5577
5578
5579
5580
5581
5582
5583
5584
5585
5586
5587
5588
5589
5590
5591
5592
5593
5594
5595
5596
5597
5598
5599
5600
5601
5602
5603
5604
5605
5606
5607
5608
5609
5610
5611
5612
5613
5614
5615
5616
5617
5618
5619
5620
5621
5622
5623
5624
5625
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
OG
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
SER
SER
SER
SER
SER
SER
ALA
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
SER
SER
SER
SER
SER
SER
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ALA
ALA
ALA
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
101
101
101
101
101
101
101
101
101
101
101
102
102
102
102
102
102
103
103
103
103
103
104
104
104
104
104
104
104
104
104
105
105
105
105
105
105
105
105
105
105
105
106
106
106
106
106
106
107
107
107
107
107
107
107
107
107
108
108
108
31.261
32.377
32.566
31.587
32.021
31.783
30.519
32.828
30.299
32.597
31.346
33.783
34.004
35.369
36.196
34.023
34.719
35.706
37.070
37.935
39.161
37.212
37.323
38.046
37.851
36.747
37.642
37.828
36.845
37.144
35.768
39.023
39.281
38.253
37.318
40.704
41.293
42.747
43.624
44.968
45.638
45.671
38.261
37.434
35.965
35.218
37.639
37.083
35.510
34.092
33.627
32.439
33.604
33.711
32.744
32.880
34.206
34.590
34.413
34.214
47.862
47.851
49.250
49.944
47.055
45.598
45.173
44.726
43.843
43.413
42.967
49.692
50.950
50.854
50.094
51.987
53.161
51.733
51.734
52.536
52.481
52.262
53.366
53.948
53.252
53.033
55.378
56.394
57.501
58.361
57.460
53.164
52.363
52.781
52.028
52.642
51.663
51.986
51.620
51.619
51.975
51.229
54.053
54.497
54.250
54.170
55.956
56.858
54.088
53.931
52.497
52.203
54.620
56.129
56.652
58.140
58.452
51.621
50.188
49.797
34.386
33.422
32.873
32.574
32.174
32.439
32.796
32.327
33.033
32.585
32.924
32.680
32.040
31.446
31.951
33.127
32.792
30.504
30.014
30.960
30.876
28.609
31.815
32.953
34.289
34.792
33.205
32.107
32.362
33.193
31.763
34.920
36.102
37.104
37.323
36.592
37.574
37.942
36.845
36.942
38.071
35.871
37.518
38.633
38.387
39.354
38.984
38.033
37.152
36.968
37.070
36.897
35.726
35.773
34.723
34.478
33.957
37.367
37.470
38.899
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.37
13.47
10.93
14.68
12.65
13.60
13.20
9.08
12.41
9.83
11.57
7.86
8.09
10.35
12.66
8.96
14.26
11.27
13.85
15.10
14.43
15.18
18.16
19.98
18.86
14.64
22.10
25.44
26.81
28.83
28.05
19.23
19.89
21.64
22.05
22.15
24.26
26.96
33.50
36.94
37.97
37.39
22.41
19.89
17.09
18.76
22.24
27.27
15.25
14.51
13.72
14.95
17.68
22.88
28.20
32.00
33.95
11.70
12.16
13.16
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
O
N
C
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
N
C
C
O
C
C
C
C
N
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5626
5627
5628
5629
5630
5631
5632
5633
5634
5635
5636
5637
5638
5639
5640
5641
5642
5643
5644
5645
5646
5647
5648
5649
5650
5651
5652
5653
5654
5655
5656
5657
5658
5659
5660
5661
5662
5663
5664
5665
5666
5667
5668
5669
5670
5671
5672
5673
5674
5675
5676
5677
5678
5679
5680
5681
5682
5683
5684
5685
O
CB
N
CA
C
O
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
ALA
ALA
GLY
GLY
GLY
GLY
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
108
108
109
109
109
109
110
110
110
110
110
110
110
111
111
111
111
111
111
111
111
111
111
111
112
112
112
112
112
112
112
112
112
113
113
113
113
113
113
113
113
113
113
113
113
114
114
114
114
114
115
115
115
115
115
115
115
115
115
115
33.661
35.665
34.723
34.676
35.744
36.680
35.620
36.614
35.766
34.677
37.487
36.814
38.738
36.063
35.368
36.006
37.186
35.597
34.615
35.045
33.323
34.151
32.451
32.854
35.359
36.032
35.873
34.770
35.492
35.862
35.641
36.467
34.515
36.982
36.982
37.488
38.629
37.945
37.600
36.593
38.291
36.310
38.011
37.063
36.894
36.552
36.779
37.898
38.731
35.501
37.961
39.049
38.977
37.888
38.778
39.897
39.827
40.981
40.861
42.029
48.746
49.473
50.615
50.315
49.296
49.136
48.609
47.674
46.604
46.916
48.504
49.006
47.749
45.321
44.292
44.220
44.531
42.963
42.595
42.559
42.275
42.215
41.928
41.903
43.809
43.712
42.365
41.824
44.730
46.111
47.184
47.431
47.876
41.869
40.771
41.471
41.923
39.688
38.331
37.595
37.825
36.332
36.571
35.826
34.500
41.727
42.484
42.057
42.926
42.540
40.802
40.333
38.838
38.267
40.715
40.431
39.366
41.257
39.102
41.001
39.224
37.081
39.799
41.205
41.478
40.717
42.581
43.045
43.747
44.257
43.969
45.219
44.249
43.609
44.366
45.743
45.827
43.698
42.615
41.306
42.950
40.319
41.959
40.649
46.831
48.109
48.756
48.820
49.068
48.604
49.611
50.466
49.507
49.291
50.233
51.497
51.599
49.827
50.438
49.852
51.513
50.290
51.950
51.301
51.605
52.395
53.585
54.524
54.812
54.345
55.025
55.876
55.749
55.640
57.336
58.318
59.173
58.366
60.045
59.224
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.25
9.53
14.39
14.02
14.48
17.42
14.26
12.80
14.68
17.43
11.47
10.32
15.20
14.93
13.35
15.27
15.55
14.69
11.92
13.81
11.32
14.03
12.48
14.30
12.67
11.34
12.03
9.93
12.76
15.73
16.76
17.15
16.85
12.44
13.20
15.22
18.42
13.04
15.40
15.07
12.64
14.80
12.10
15.91
19.76
16.19
14.57
16.84
18.54
14.08
16.37
13.58
15.26
16.31
13.54
9.02
9.05
10.45
14.44
12.57
O
C
N
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5686
5687
5688
5689
5690
5691
5692
5693
5694
5695
5696
5697
5698
5699
5700
5701
5702
5703
5704
5705
5706
5707
5708
5709
5710
5711
5712
5713
5714
5715
5716
5717
5718
5719
5720
5721
5722
5723
5724
5725
5726
5727
5728
5729
5730
5731
5732
5733
5734
5735
5736
5737
5738
5739
5740
5741
5742
5743
5744
5745
CZ
OH
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
TYR
TYR
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
SER
SER
SER
SER
SER
SER
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
115
115
116
116
116
116
116
116
116
116
117
117
117
117
117
117
117
117
117
117
118
118
118
118
118
118
118
118
118
118
118
119
119
119
119
119
119
120
120
120
120
120
120
120
120
120
121
121
121
121
121
121
121
122
122
122
122
122
122
122
41.983
43.093
40.130
40.305
40.632
41.520
41.519
41.268
41.972
42.524
40.085
40.214
40.761
40.305
38.831
38.052
37.028
38.364
36.740
37.565
41.700
42.041
40.831
40.843
42.682
44.035
45.185
46.476
47.619
47.654
48.753
39.744
38.573
37.860
36.972
37.624
37.105
38.173
37.500
38.517
38.243
36.848
35.900
34.765
33.625
35.009
39.763
40.558
40.208
40.481
42.065
42.775
42.721
39.564
39.060
40.243
41.266
38.450
37.533
37.713
39.904
39.579
38.197
36.774
36.113
36.579
36.658
37.314
35.217
37.511
34.971
34.500
33.107
32.309
34.352
35.616
36.141
36.505
37.325
37.535
32.761
31.368
30.436
29.360
31.320
31.995
31.098
31.783
31.113
29.787
31.783
30.840
29.981
29.719
28.880
30.340
31.639
30.566
30.576
30.163
30.372
31.924
32.263
33.246
32.875
34.360
29.792
29.137
27.673
26.971
29.413
29.016
28.716
27.191
25.817
24.876
24.897
25.686
24.507
23.248
60.042
60.810
55.858
55.599
56.933
57.634
54.637
53.283
54.454
52.420
57.314
58.682
58.575
57.784
59.409
59.730
59.066
60.720
59.580
60.566
59.433
59.725
59.779
59.210
61.125
61.228
60.718
60.753
60.800
60.767
60.929
60.437
60.517
59.191
59.050
61.659
61.662
58.227
56.974
55.955
54.804
56.721
57.890
57.651
57.940
57.195
56.221
55.190
55.207
56.166
55.314
56.602
54.171
54.146
54.023
54.222
53.521
52.622
52.318
52.880
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.98
14.30
15.43
16.39
15.47
17.38
18.50
18.12
16.26
16.94
14.11
15.34
15.82
16.70
16.98
20.74
20.70
20.57
20.16
20.00
17.92
18.22
17.06
13.53
20.79
27.70
32.10
30.94
31.42
32.95
33.29
15.94
18.24
19.55
23.16
16.42
12.67
18.02
13.85
14.56
21.03
11.67
15.35
18.13
20.18
15.72
14.84
11.87
14.10
15.61
11.40
16.76
14.52
15.83
15.51
14.59
9.53
15.14
15.80
15.44
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5746
5747
5748
5749
5750
5751
5752
5753
5754
5755
5756
5757
5758
5759
5760
5761
5762
5763
5764
5765
5766
5767
5768
5769
5770
5771
5772
5773
5774
5775
5776
5777
5778
5779
5780
5781
5782
5783
5784
5785
5786
5787
5788
5789
5790
5791
5792
5793
5794
5795
5796
5797
5798
5799
5800
5801
5802
5803
5804
5805
CD2
CE1
CE2
CZ
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
PHE
PHE
PHE
PHE
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
THR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
122
122
122
122
123
123
123
123
123
123
123
124
124
124
124
124
124
124
125
125
125
125
125
125
125
126
126
126
126
126
126
126
126
126
127
127
127
127
127
127
127
127
127
127
127
127
127
127
128
128
128
128
128
129
129
129
129
129
129
129
36.542
36.931
35.770
35.958
40.102
41.146
40.584
39.405
41.763
42.013
43.122
41.441
41.090
42.096
43.266
41.095
42.400
39.969
41.710
42.560
43.704
43.414
41.694
40.341
40.371
44.963
46.049
46.243
46.478
47.259
48.465
48.181
48.267
47.856
46.035
46.024
45.048
45.371
45.723
44.361
44.193
43.236
42.932
42.323
42.874
41.037
41.582
40.673
43.849
42.816
43.281
43.029
41.608
44.048
44.650
45.631
46.056
45.431
44.584
45.581
24.668
22.171
23.585
22.344
24.069
23.097
21.686
21.424
23.259
24.638
22.598
20.777
19.400
18.424
18.809
19.241
19.673
20.017
17.203
16.255
15.948
15.463
15.051
15.614
16.634
16.049
16.056
14.688
14.578
16.356
16.830
18.136
18.116
19.140
13.579
12.248
12.149
11.533
11.116
11.193
11.932
10.564
11.757
10.953
9.670
10.432
9.153
9.536
12.683
12.459
12.930
12.240
13.277
14.012
14.512
13.532
13.797
15.795
16.871
17.753
51.378
52.500
51.006
51.560
55.271
55.600
55.414
55.671
57.013
57.246
57.094
54.941
54.607
55.241
55.367
53.079
52.684
52.391
55.700
56.386
55.474
54.384
56.491
56.671
55.579
55.892
54.953
54.300
53.107
55.782
55.007
54.281
53.051
54.938
54.996
54.376
53.227
52.233
55.367
56.035
57.166
55.591
57.436
56.535
54.606
56.520
54.584
55.538
53.346
52.373
51.058
50.108
52.696
51.007
49.761
49.075
47.949
50.046
50.675
51.347
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
14.95
11.96
14.19
11.36
16.10
17.47
16.82
16.08
16.85
19.49
17.98
18.16
20.33
19.65
19.26
21.91
25.33
24.69
16.74
16.80
17.46
22.38
16.45
19.37
19.18
17.11
15.95
16.51
16.83
19.62
25.77
28.50
30.11
29.30
16.24
15.98
16.19
19.02
15.30
10.90
7.26
9.28
3.86
9.57
11.57
11.48
11.40
9.56
15.86
17.14
16.89
20.16
23.74
16.59
18.34
18.16
18.66
15.61
18.34
17.41
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5806
5807
5808
5809
5810
5811
5812
5813
5814
5815
5816
5817
5818
5819
5820
5821
5822
5823
5824
5825
5826
5827
5828
5829
5830
5831
5832
5833
5834
5835
5836
5837
5838
5839
5840
5841
5842
5843
5844
5845
5846
5847
5848
5849
5850
5851
5852
5853
5854
5855
5856
5857
5858
5859
5860
5861
5862
5863
5864
5865
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG1
CG2
CD1
LYS
LYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
129
129
130
130
130
130
130
130
130
130
130
131
131
131
131
131
132
132
132
132
132
132
132
133
133
133
133
133
133
133
133
134
134
134
134
134
134
134
134
134
134
134
134
135
135
135
135
135
135
135
135
135
136
136
136
136
136
136
136
136
45.143
46.295
46.148
46.841
46.091
46.575
48.325
48.768
50.219
50.902
50.674
44.881
44.298
43.822
43.465
43.072
43.808
43.094
42.063
42.395
44.056
43.264
45.034
40.793
39.821
39.352
39.196
38.686
39.104
37.757
40.039
39.095
38.582
37.120
36.776
39.425
39.286
40.231
38.211
40.085
38.081
39.015
38.873
36.205
34.781
34.427
34.521
33.855
32.394
31.326
30.242
31.605
33.999
33.505
31.990
31.484
34.215
35.580
33.451
36.645
19.204
20.032
12.480
11.436
10.127
9.174
11.273
11.358
11.811
11.271
12.716
10.030
8.729
7.944
8.564
8.971
6.586
5.749
4.892
3.956
4.831
3.906
5.686
5.180
4.639
3.348
3.340
5.602
7.036
5.137
7.397
2.297
1.064
0.931
0.959
-0.086
-1.432
-1.847
-2.255
-3.073
-3.485
-3.891
-5.133
0.813
0.695
-0.721
-1.620
1.201
0.759
1.797
1.776
2.736
-0.988
-2.315
-2.239
-1.288
-2.862
-3.285
-3.978
-3.062
51.434
51.758
49.709
48.987
48.892
48.288
49.378
50.854
51.053
51.933
50.350
49.430
49.725
48.499
47.498
50.598
48.531
47.546
48.266
49.008
46.737
45.806
45.933
48.093
49.014
48.360
47.115
49.128
49.326
50.208
50.483
49.142
48.594
48.993
50.175
49.189
48.479
47.553
48.776
46.932
48.167
47.249
46.654
48.050
48.352
48.719
47.883
47.214
47.426
47.157
47.750
46.250
49.920
50.152
50.265
50.882
51.382
50.894
52.101
51.941
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.47
23.37
18.65
19.68
19.95
19.12
21.88
24.61
26.29
29.18
26.73
19.98
21.95
23.43
24.18
23.23
23.17
20.41
19.36
21.12
19.66
19.01
20.45
17.14
17.95
21.28
25.16
16.19
19.20
16.28
21.24
21.47
20.47
19.19
21.53
23.29
29.18
30.53
30.25
29.07
30.01
28.73
29.86
19.44
18.24
19.16
22.24
15.99
18.64
23.40
24.38
23.11
17.29
15.99
18.25
22.94
13.59
8.04
14.75
5.21
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5866
5867
5868
5869
5870
5871
5872
5873
5874
5875
5876
5877
5878
5879
5880
5881
5882
5883
5884
5885
5886
5887
5888
5889
5890
5891
5892
5893
5894
5895
5896
5897
5898
5899
5900
5901
5902
5903
5904
5905
5906
5907
5908
5909
5910
5911
5912
5913
5914
5915
5916
5917
5918
5919
5920
5921
5922
5923
5924
5925
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
CG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ALA
ALA
ALA
ALA
ALA
ASN
ASN
ASN
ASN
ASN
ASN
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
137
137
137
137
137
137
137
137
137
137
137
138
138
138
138
138
138
138
139
139
139
139
139
139
139
139
139
140
140
140
140
140
140
140
140
140
140
140
141
141
141
141
141
141
141
141
141
141
141
142
142
142
142
142
143
143
143
143
143
143
31.226
29.844
29.968
30.031
29.024
27.659
27.398
26.646
26.115
25.366
25.091
30.041
30.525
29.956
30.732
30.213
30.259
29.459
28.621
27.925
28.575
28.318
26.484
25.556
25.090
24.017
25.763
29.378
29.896
31.386
31.962
29.479
28.026
27.131
25.813
24.674
24.713
23.480
32.089
33.546
34.155
34.983
34.131
35.559
36.608
35.817
37.895
37.118
38.161
33.868
34.218
33.376
32.779
35.672
33.322
32.765
33.916
34.828
31.629
30.948
-3.169
-3.320
-4.584
-5.675
-3.581
-4.192
-5.485
-3.440
-5.996
-3.964
-5.240
-4.546
-5.643
-7.044
-7.979
-5.202
-3.703
-3.513
-7.141
-8.412
-9.348
-10.562
-8.151
-9.158
-10.276
-10.116
-11.306
-8.835
-9.662
-9.627
-10.375
-9.212
-8.941
-10.116
-9.812
-10.362
-11.274
-10.000
-8.842
-8.797
-10.183
-10.650
-7.786
-7.480
-7.811
-6.947
-7.663
-6.792
-7.164
-10.793
-12.181
-12.746
-11.936
-12.243
-14.034
-14.437
-14.931
-15.667
-15.457
-15.645
49.685
50.080
50.935
50.356
48.830
49.113
48.720
49.671
48.810
49.771
49.326
52.278
53.134
52.861
52.599
54.549
54.383
53.102
52.734
52.527
51.489
51.538
52.141
52.790
51.860
51.272
51.741
50.529
49.477
49.525
48.748
48.090
47.824
48.066
47.529
48.002
48.987
47.493
50.346
50.286
50.523
49.725
51.251
50.849
51.662
49.612
51.216
49.164
49.970
51.676
51.933
53.076
53.784
52.371
53.421
54.713
55.605
55.216
54.701
56.078
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.07
25.09
27.67
29.05
24.43
28.28
28.65
30.95
29.14
31.42
28.60
29.84
30.22
30.69
28.78
28.98
32.70
31.87
30.13
29.24
29.53
29.12
28.48
29.91
30.64
30.13
29.69
27.05
23.71
23.53
26.55
21.50
21.64
25.74
33.07
35.88
34.82
36.77
20.32
19.07
20.67
20.31
18.05
19.25
19.47
21.59
19.35
19.52
17.79
22.45
23.47
23.54
23.46
20.96
23.79
25.18
26.08
26.18
27.56
30.61
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5926
5927
5928
5929
5930
5931
5932
5933
5934
5935
5936
5937
5938
5939
5940
5941
5942
5943
5944
5945
5946
5947
5948
5949
5950
5951
5952
5953
5954
5955
5956
5957
5958
5959
5960
5961
5962
5963
5964
5965
5966
5967
5968
5969
5970
5971
5972
5973
5974
5975
5976
5977
5978
5979
5980
5981
5982
5983
5984
5985
OD1
ND2
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
N
CA
C
ASN
ASN
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PRO
PRO
PRO
PRO
PRO
PRO
PRO
SER
SER
SER
SER
SER
SER
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLY
GLY
GLY
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
143
143
144
144
144
144
145
145
145
145
145
145
145
145
146
146
146
146
146
146
146
147
147
147
147
147
147
148
148
148
148
148
148
148
148
149
149
149
149
149
149
149
149
150
150
150
150
150
150
150
151
151
151
151
151
151
151
152
152
152
31.575
29.616
33.958
34.942
34.483
34.995
33.377
33.037
31.521
30.806
33.423
34.477
34.250
35.515
30.983
29.552
28.555
27.342
29.452
30.822
31.682
29.007
28.152
27.591
26.744
29.024
30.298
28.051
27.382
26.062
25.161
28.291
28.803
28.124
30.091
25.874
24.882
23.376
22.876
25.114
26.319
26.143
27.433
22.600
21.155
20.461
20.531
21.041
22.150
23.087
19.808
19.497
18.954
17.909
18.436
18.813
19.180
19.723
19.268
20.408
-15.827
-15.589
-14.301
-14.629
-15.877
-16.957
-15.781
-16.824
-16.997
-16.176
-16.328
-17.137
-17.403
-17.480
-18.134
-18.324
-18.181
-18.193
-19.619
-20.242
-19.017
-17.982
-17.464
-16.059
-15.535
-17.404
-16.758
-15.435
-14.263
-14.537
-13.704
-13.409
-13.970
-14.072
-14.289
-15.713
-15.834
-15.570
-15.519
-17.136
-17.025
-17.049
-16.897
-15.320
-15.121
-16.161
-16.060
-13.701
-13.562
-14.760
-17.188
-18.424
-18.143
-17.498
-19.081
-18.650
-17.182
-18.565
-18.495
-18.407
57.133
56.117
56.761
57.752
58.449
58.152
59.222
60.199
60.176
60.770
61.625
62.409
63.611
61.816
59.704
59.484
60.646
60.422
58.710
58.809
58.772
61.893
62.970
62.664
63.399
64.252
64.084
61.562
61.010
60.309
60.395
60.137
58.814
57.784
58.819
59.704
58.654
58.907
60.040
57.913
56.982
55.751
57.498
57.847
57.969
57.109
55.880
57.365
56.310
56.567
57.667
56.926
55.525
55.390
57.847
59.248
59.004
54.508
53.118
52.096
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
31.11
28.81
28.30
29.52
31.40
33.33
33.52
34.53
33.19
32.12
37.21
38.77
38.77
38.11
32.44
30.93
30.99
28.70
31.82
30.86
32.23
31.50
32.28
32.00
31.64
35.52
37.49
28.99
26.45
26.96
26.91
23.02
23.62
19.54
16.56
29.16
30.92
32.85
30.85
32.44
35.35
35.18
36.08
33.53
33.16
33.81
32.78
35.74
34.26
35.34
34.59
32.89
32.25
32.84
34.47
34.80
34.40
30.33
30.97
32.88
O
N
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
5986
5987
5988
5989
5990
5991
5992
5993
5994
5995
5996
5997
5998
5999
6000
6001
6002
6003
6004
6005
6006
6007
6008
6009
6010
6011
6012
6013
6014
6015
6016
6017
6018
6019
6020
6021
6022
6023
6024
6025
6026
6027
6028
6029
6030
6031
6032
6033
6034
6035
6036
6037
6038
6039
6040
6041
6042
6043
6044
6045
O
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
GLY
THR
THR
THR
THR
THR
THR
THR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ASP
ASP
ASP
ASP
ASP
ASP
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
152
153
153
153
153
153
153
153
154
154
154
154
154
154
154
154
154
155
155
155
155
155
155
155
155
155
156
156
156
156
156
156
156
156
156
156
156
156
156
156
157
157
157
157
157
158
158
158
158
158
158
158
158
158
159
159
159
159
159
159
20.217
21.616
22.742
23.010
22.580
23.889
23.579
25.292
23.706
24.168
25.694
26.538
23.477
21.953
21.289
20.795
21.221
26.119
27.509
28.629
28.389
27.567
27.465
28.282
27.791
29.581
29.854
30.926
31.738
32.884
31.864
32.393
33.373
31.965
33.544
32.726
30.706
32.240
30.201
30.948
31.174
32.010
31.692
30.535
31.873
32.613
32.409
31.010
30.397
33.399
33.197
33.776
35.162
36.243
30.543
29.314
28.102
27.117
29.113
30.349
-18.187
-18.713
-18.071
-18.789
-19.943
-18.327
-17.568
-18.106
-18.203
-18.937
-19.074
-18.410
-18.430
-18.553
-18.437
-19.462
-17.338
-19.830
-20.285
-19.247
-18.236
-21.272
-22.670
-23.591
-24.218
-23.625
-19.430
-18.495
-18.840
-19.329
-18.209
-16.740
-16.265
-15.769
-15.015
-14.704
-15.609
-13.452
-14.357
-13.286
-18.750
-18.855
-17.844
-17.423
-20.231
-17.579
-16.705
-16.801
-15.817
-17.203
-16.711
-15.309
-15.359
-16.034
-18.050
-18.391
-17.640
-17.336
-19.924
-20.849
50.890
52.506
51.872
50.544
50.444
52.871
54.058
52.323
49.549
48.352
48.107
48.730
47.051
47.051
45.674
45.193
45.094
47.086
47.000
46.769
46.104
45.877
46.402
45.522
44.578
45.820
47.260
46.955
45.697
45.800
48.180
48.238
47.376
49.118
47.739
48.756
49.602
48.843
49.658
49.267
44.483
43.266
42.164
42.100
42.632
41.214
40.041
39.385
38.954
38.954
37.518
37.351
36.636
37.367
39.280
38.599
39.189
38.505
38.668
38.366
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
33.48
33.39
34.33
35.30
34.34
33.04
29.88
32.04
37.56
41.31
41.91
44.07
42.91
45.26
46.24
46.30
46.83
41.24
40.50
39.67
37.87
39.09
38.54
38.04
37.93
37.13
37.68
37.02
37.76
38.09
35.32
34.24
30.81
29.38
26.35
27.06
24.78
25.42
22.25
23.82
38.37
38.63
37.52
36.15
38.63
36.51
36.25
36.75
34.72
37.77
39.41
41.23
44.56
42.96
36.78
37.48
36.03
34.07
43.97
49.75
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6046
6047
6048
6049
6050
6051
6052
6053
6054
6055
6056
6057
6058
6059
6060
6061
6062
6063
6064
6065
6066
6067
6068
6069
6070
6071
6072
6073
6074
6075
6076
6077
6078
6079
6080
6081
6082
6083
6084
6085
6086
6087
6088
6089
6090
6091
6092
6093
6094
6095
6096
6097
6098
6099
6100
6101
6102
6103
6104
6105
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG
ASP
ASP
ALA
ALA
ALA
ALA
ALA
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
SER
SER
SER
SER
SER
SER
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
159
159
160
160
160
160
160
161
161
161
161
161
161
161
161
161
161
161
162
162
162
162
162
162
162
163
163
163
163
163
163
163
163
163
163
163
164
164
164
164
164
164
164
164
164
164
165
165
165
165
165
165
165
165
166
166
166
166
166
166
31.526
30.137
28.119
26.892
26.311
26.928
27.135
25.086
24.504
23.573
22.627
23.680
24.609
25.358
26.582
27.685
27.710
28.790
23.897
23.101
21.682
21.527
23.798
24.638
25.120
20.655
19.358
19.294
19.971
18.198
18.347
17.321
17.973
17.648
16.723
18.217
18.270
17.931
17.676
17.899
16.683
16.960
16.328
18.040
16.998
18.031
17.242
16.924
18.283
18.445
16.252
15.088
15.334
13.968
19.273
20.213
21.120
21.420
21.138
22.161
-20.427
-22.029
-17.409
-17.092
-15.731
-14.696
-17.186
-15.702
-14.461
-14.031
-14.773
-14.736
-15.104
-13.847
-14.170
-14.548
-14.576
-14.910
-12.930
-12.427
-12.140
-11.510
-11.130
-10.817
-12.191
-12.644
-12.001
-11.015
-11.205
-12.972
-14.402
-15.161
-16.163
-17.460
-17.832
-18.389
-10.137
-9.174
-9.843
-9.144
-8.328
-7.068
-6.616
-6.231
-5.576
-5.364
-11.129
-11.619
-11.822
-11.509
-13.008
-13.386
-13.462
-13.691
-12.264
-13.215
-12.630
-11.414
-13.751
-12.808
38.516
37.993
40.498
41.199
40.880
41.146
42.689
40.397
39.923
41.045
41.386
38.656
37.553
37.228
36.552
37.219
38.548
36.545
41.730
42.829
42.357
41.282
43.208
41.996
41.619
43.061
42.923
44.092
45.124
43.157
42.657
43.485
44.310
44.145
43.213
44.944
43.983
45.030
46.390
47.395
44.664
43.834
42.733
44.055
42.264
43.061
46.514
47.850
48.491
49.674
47.934
46.991
45.774
47.465
47.702
48.277
49.368
49.374
47.187
46.794
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
51.71
51.04
35.94
35.26
33.55
32.75
37.56
32.09
30.41
31.39
31.51
26.08
22.54
23.61
27.12
30.09
30.13
30.39
31.82
31.92
33.62
31.54
32.34
33.35
30.76
36.55
39.36
40.51
37.16
39.88
42.30
44.24
48.08
51.04
51.69
51.26
41.57
43.50
44.02
46.57
45.62
49.95
50.08
50.56
49.79
50.39
40.90
37.22
36.84
35.73
37.59
40.47
39.97
41.21
35.62
37.73
39.40
41.26
37.63
36.40
O
O
N
C
C
O
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
O
O
N
C
C
O
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6106
6107
6108
6109
6110
6111
6112
6113
6114
6115
6116
6117
6118
6119
6120
6121
6122
6123
6124
6125
6126
6127
6128
6129
6130
6131
6132
6133
6134
6135
6136
6137
6138
6139
6140
6141
6142
6143
6144
6145
6146
6147
6148
6149
6150
6151
6152
6153
6154
6155
6156
6157
6158
6159
6160
6161
6162
6163
6164
6165
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLY
GLY
GLY
GLY
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
167
167
167
167
167
167
167
167
167
167
167
168
168
168
168
168
168
168
168
168
168
168
168
169
169
169
169
170
170
170
170
171
171
171
171
171
171
171
171
172
172
172
172
172
172
172
172
173
173
173
173
173
173
173
173
173
174
174
174
174
21.715
22.813
23.878
23.574
22.405
21.553
20.182
22.127
19.405
21.344
19.990
25.117
26.235
27.164
28.279
27.043
26.445
27.039
25.411
26.661
25.015
25.664
25.307
26.780
27.499
28.152
27.543
29.382
30.014
30.082
29.143
31.220
31.166
32.521
33.551
30.808
31.922
32.977
31.737
32.544
33.695
34.874
35.971
33.402
32.120
32.013
32.057
34.729
35.944
36.638
37.875
35.716
37.055
36.932
38.017
37.657
35.879
36.490
37.425
38.590
-13.566
-13.264
-14.315
-15.507
-13.335
-12.165
-12.338
-10.930
-11.274
-9.889
-10.048
-13.887
-14.785
-14.831
-15.399
-14.298
-14.509
-15.410
-13.692
-15.420
-13.688
-14.547
-14.525
-14.131
-14.297
-12.993
-12.197
-12.800
-11.483
-10.601
-9.842
-10.498
-9.927
-9.358
-9.765
-11.005
-11.863
-12.076
-12.331
-8.665
-7.874
-8.811
-8.484
-6.916
-6.038
-5.211
-5.132
-10.066
-10.848
-11.177
-11.091
-12.119
-12.834
-14.105
-15.128
-15.808
-11.367
-11.628
-10.475
-10.695
50.152
51.076
50.779
50.666
52.583
53.124
53.333
53.399
53.795
53.842
54.038
50.627
50.396
51.626
51.579
49.243
47.885
47.029
47.457
45.704
46.139
45.268
43.934
52.704
53.936
54.289
54.999
53.804
53.682
54.920
55.171
55.617
56.958
57.307
56.728
58.009
58.641
58.062
59.760
58.449
58.769
59.013
58.538
59.932
59.875
61.120
58.664
59.512
59.791
58.457
58.419
60.581
60.743
61.566
61.196
59.953
57.363
56.084
55.706
55.369
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
38.90
36.75
33.73
33.17
40.16
39.90
37.56
40.37
37.43
42.11
39.82
31.07
29.42
29.23
26.39
29.81
30.29
29.15
32.35
32.51
34.12
34.79
32.33
31.16
34.38
33.82
36.29
30.73
29.91
28.97
30.87
29.13
30.08
30.73
32.83
29.75
28.33
29.50
26.64
29.78
29.28
29.45
32.08
27.19
23.99
21.41
20.15
30.77
29.56
28.56
28.82
31.21
33.59
39.18
41.81
45.21
25.43
24.22
22.95
24.29
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6166
6167
6168
6169
6170
6171
6172
6173
6174
6175
6176
6177
6178
6179
6180
6181
6182
6183
6184
6185
6186
6187
6188
6189
6190
6191
6192
6193
6194
6195
6196
6197
6198
6199
6200
6201
6202
6203
6204
6205
6206
6207
6208
6209
6210
6211
6212
6213
6214
6215
6216
6217
6218
6219
6220
6221
6222
6223
6224
6225
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PRO
PRO
PRO
PRO
PRO
PRO
PRO
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
175
175
175
175
175
175
175
176
176
176
176
176
176
176
176
177
177
177
177
177
177
177
177
178
178
178
178
178
178
178
178
178
178
178
179
179
179
179
179
179
179
179
180
180
180
180
180
180
180
181
181
181
181
181
181
181
181
181
181
181
36.917
37.657
38.928
39.980
36.774
37.508
35.427
38.883
40.081
41.028
42.198
39.871
38.840
41.204
38.787
40.577
41.417
41.944
42.950
40.674
39.842
38.619
40.384
41.200
41.542
42.400
42.978
40.331
39.708
40.714
39.972
40.518
41.799
39.751
42.618
43.482
44.833
45.150
43.789
42.670
43.292
41.726
45.576
46.913
46.791
47.777
47.485
46.779
45.368
45.571
45.308
45.350
46.120
43.959
43.536
44.387
42.254
43.938
41.815
42.666
-9.241
-8.019
-7.984
-7.550
-6.798
-5.533
-6.843
-8.439
-8.539
-9.528
-9.189
-9.004
-8.228
-8.955
-8.517
-10.739
-11.774
-11.339
-11.844
-13.129
-13.671
-13.714
-14.055
-10.408
-9.817
-8.588
-8.268
-9.556
-10.854
-11.841
-12.958
-14.148
-14.402
-15.090
-7.907
-6.733
-6.912
-6.008
-6.181
-5.758
-5.174
-4.741
-8.030
-8.026
-7.917
-7.563
-9.382
-9.739
-9.264
-8.136
-7.928
-6.423
-5.896
-8.473
-8.259
-8.575
-7.829
-8.511
-7.733
-8.073
55.878
55.632
56.506
55.997
55.905
55.548
55.195
57.782
58.617
57.968
57.853
60.072
60.835
60.797
62.344
57.591
56.968
55.611
55.098
56.754
57.931
57.788
58.976
55.024
53.763
53.788
52.737
52.906
52.415
51.764
51.182
50.927
51.209
50.376
54.915
54.845
54.139
53.356
56.221
57.128
58.386
56.466
54.109
53.532
52.027
51.368
53.834
55.114
54.833
51.505
50.107
49.927
49.109
49.744
48.318
47.281
48.058
45.971
46.743
45.710
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.58
15.59
15.13
15.14
15.73
15.06
12.56
13.53
14.39
16.25
15.17
12.57
10.38
12.31
6.59
19.25
22.83
22.04
20.45
25.36
28.52
27.55
28.41
23.21
27.16
27.11
26.34
30.33
35.38
40.09
45.03
45.03
46.38
47.63
26.99
25.39
24.74
23.86
25.46
28.09
29.16
30.83
26.15
25.49
25.87
25.73
26.01
28.75
27.77
23.75
23.69
24.38
25.04
26.12
29.08
30.28
32.70
31.36
33.13
33.08
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6226
6227
6228
6229
6230
6231
6232
6233
6234
6235
6236
6237
6238
6239
6240
6241
6242
6243
6244
6245
6246
6247
6248
6249
6250
6251
6252
6253
6254
6255
6256
6257
6258
6259
6260
6261
6262
6263
6264
6265
6266
6267
6268
6269
6270
6271
6272
6273
6274
6275
6276
6277
6278
6279
6280
6281
6282
6283
6284
6285
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
N
CA
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLY
GLY
GLY
GLY
VAL
VAL
VAL
VAL
VAL
VAL
VAL
THR
THR
THR
THR
THR
THR
THR
ALA
ALA
ALA
ALA
ALA
LEU
LEU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
181
182
182
182
182
182
182
182
182
183
183
183
183
183
183
183
183
183
184
184
184
184
184
184
184
184
184
185
185
185
185
185
185
185
185
186
186
186
186
187
187
187
187
187
187
187
188
188
188
188
188
188
188
189
189
189
189
189
190
190
42.259
44.500
44.313
45.667
46.072
43.306
42.026
41.019
41.424
46.442
47.763
48.642
49.532
48.442
49.812
50.654
51.582
50.414
48.406
49.292
48.864
49.705
49.153
50.148
49.673
49.057
49.911
47.555
47.019
47.580
48.015
45.527
44.739
45.105
43.276
47.499
48.087
47.010
47.293
45.785
44.812
45.131
45.849
43.374
43.093
42.957
44.608
44.976
43.778
43.843
45.767
44.858
47.064
42.611
41.442
40.414
40.585
40.934
39.333
38.432
-7.922
-5.753
-4.305
-3.637
-2.893
-3.933
-4.737
-4.691
-4.411
-4.030
-3.492
-3.716
-2.897
-4.108
-3.489
-4.120
-3.441
-5.268
-4.736
-5.109
-4.311
-3.854
-6.579
-7.163
-8.465
-9.314
-8.630
-4.196
-3.441
-2.041
-1.488
-3.422
-2.591
-2.898
-2.812
-1.491
-0.203
0.768
1.965
0.357
1.319
1.893
1.256
0.835
0.224
-0.068
3.075
3.757
4.064
4.788
5.069
5.935
4.960
3.704
3.856
2.912
2.476
5.248
2.631
1.557
44.408
50.717
50.720
50.885
49.985
51.800
51.561
52.681
50.200
51.890
52.044
50.836
50.648
53.214
53.468
54.561
55.009
54.960
49.984
48.870
47.645
46.862
48.524
47.504
46.850
47.506
45.655
47.453
46.354
46.373
45.366
46.461
45.485
44.065
45.727
47.577
47.897
48.362
48.361
48.726
49.191
50.568
51.333
49.101
47.743
50.235
50.914
52.150
52.994
53.992
51.961
51.300
51.189
52.509
53.340
52.751
51.598
53.176
53.455
53.115
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
33.35
21.47
17.72
16.00
16.92
14.61
14.98
13.83
13.98
14.23
16.44
18.37
18.18
20.56
23.83
28.08
28.54
29.95
21.16
22.23
20.41
21.09
25.39
27.67
29.53
28.71
33.16
17.92
18.79
18.82
19.35
18.06
16.44
15.88
16.21
19.73
20.57
20.90
22.73
19.02
19.53
20.05
22.04
21.15
21.43
21.51
20.03
17.90
16.25
16.64
20.31
21.09
22.79
12.75
13.76
15.34
18.82
13.03
15.33
16.91
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6286
6287
6288
6289
6290
6291
6292
6293
6294
6295
6296
6297
6298
6299
6300
6301
6302
6303
6304
6305
6306
6307
6308
6309
6310
6311
6312
6313
6314
6315
6316
6317
6318
6319
6320
6321
6322
6323
6324
6325
6326
6327
6328
6329
6330
6331
6332
6333
6334
6335
6336
6337
6338
6339
6340
6341
6342
6343
6344
6345
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
CE1
LEU
LEU
LEU
LEU
LEU
LEU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
THR
THR
THR
THR
THR
THR
THR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
190
190
190
190
190
190
191
191
191
191
191
191
191
191
191
191
191
191
192
192
192
192
192
192
192
192
192
192
192
193
193
193
193
193
193
193
194
194
194
194
194
194
194
195
195
195
195
195
195
195
195
196
196
196
196
196
196
196
196
196
37.155
37.067
38.527
38.672
40.059
38.462
36.156
34.907
33.766
33.487
34.672
33.360
32.188
33.386
31.013
32.216
31.044
29.873
33.103
32.137
30.831
30.556
32.065
33.335
33.536
34.215
34.594
35.264
35.454
30.035
28.622
27.888
28.582
27.947
27.531
28.826
26.579
26.054
26.296
26.112
24.585
24.295
25.504
26.844
26.974
26.135
26.404
28.389
29.064
29.055
30.480
25.130
24.509
23.237
22.578
24.103
25.217
24.944
26.425
25.830
2.268
2.925
0.462
-1.022
-1.316
-1.826
2.247
2.821
1.830
1.307
4.208
4.383
4.488
4.334
4.472
4.340
4.397
4.397
1.556
0.481
1.190
2.183
-0.282
-0.987
-2.283
-0.365
-2.968
-1.053
-2.361
0.703
1.059
0.770
0.500
0.424
-0.899
0.571
0.790
0.614
-0.717
-1.771
0.847
0.598
1.228
-0.686
-1.876
-1.870
-2.679
-2.194
-1.058
-2.605
-1.377
-1.027
-0.937
-1.789
-2.010
0.492
1.520
2.714
1.351
3.772
53.416
54.455
54.167
53.858
53.321
55.115
52.572
52.997
52.868
51.782
52.409
51.703
52.411
50.341
51.721
49.646
50.345
49.623
53.976
53.989
53.851
54.538
55.288
55.713
55.354
56.560
55.900
57.101
56.781
52.926
52.892
54.206
55.177
51.663
52.038
50.394
54.469
55.843
56.508
55.925
55.731
54.256
53.582
57.698
58.489
59.724
60.613
58.845
59.565
57.562
60.015
59.870
61.176
61.165
60.135
61.432
61.273
60.595
61.945
60.674
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
18.99
20.25
19.25
20.75
18.27
19.35
20.35
20.74
21.02
20.50
21.32
17.60
12.89
14.69
14.88
15.05
17.62
21.05
20.45
19.90
17.64
16.90
21.04
18.59
18.18
21.27
25.38
23.27
26.22
15.63
18.16
18.32
20.96
21.05
21.57
18.93
18.06
17.61
16.16
19.58
18.82
24.36
20.35
16.86
19.46
22.54
25.60
17.65
18.11
21.69
15.13
25.55
26.89
27.91
26.55
29.05
32.75
32.72
34.10
32.89
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6346
6347
6348
6349
6350
6351
6352
6353
6354
6355
6356
6357
6358
6359
6360
6361
6362
6363
6364
6365
6366
6367
6368
6369
6370
6371
6372
6373
6374
6375
6376
6377
6378
6379
6380
6381
6382
6383
6384
6385
6386
6387
6388
6389
6390
6391
6392
6393
6394
6395
6396
6397
6398
6399
6400
6401
6402
6403
6404
6405
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
PHE
PHE
ALA
ALA
ALA
ALA
ALA
SER
SER
SER
SER
SER
SER
PRO
PRO
PRO
PRO
PRO
PRO
PRO
SER
SER
SER
SER
SER
SER
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
TYR
TYR
TYR
TYR
TYR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
196
196
197
197
197
197
197
198
198
198
198
198
198
199
199
199
199
199
199
199
200
200
200
200
200
200
201
201
201
201
201
201
201
201
201
201
202
202
202
202
202
202
202
202
202
202
203
203
203
203
203
203
203
203
203
204
204
204
204
204
27.288
26.974
22.864
21.842
20.578
20.096
21.574
19.992
18.810
18.070
18.628
19.178
18.701
16.785
16.131
16.288
15.698
14.686
14.577
15.857
16.977
16.964
18.342
19.309
16.207
17.065
18.436
19.744
20.256
21.438
19.555
20.548
20.519
21.587
21.487
22.119
19.438
19.951
20.013
18.934
18.926
17.497
17.079
16.428
15.842
15.463
21.121
20.863
20.806
21.749
21.872
22.299
21.422
22.062
21.308
19.762
19.740
18.562
18.605
19.661
2.420
3.628
-2.218
-3.229
-2.773
-1.682
-3.352
-3.625
-3.295
-4.593
-5.683
-2.534
-3.110
-4.580
-5.766
-6.049
-7.066
-5.397
-3.938
-3.453
-5.311
-5.723
-5.928
-5.566
-4.744
-3.627
-6.269
-6.470
-5.113
-4.993
-7.506
-7.487
-6.700
-8.389
-7.112
-8.134
-4.032
-2.675
-2.112
-1.779
-1.863
-1.664
-0.831
-2.483
-1.160
-2.161
-1.942
-1.447
0.074
0.766
-1.874
-3.350
-4.388
-5.748
-6.820
0.666
2.117
2.464
3.515
2.792
62.033
61.439
62.377
62.582
61.945
62.228
64.077
61.132
60.347
60.011
60.160
59.107
57.907
59.742
59.284
57.776
57.367
59.591
59.176
59.875
56.890
55.481
54.919
55.575
54.589
54.306
53.624
52.989
52.451
52.106
51.867
50.705
49.614
50.540
48.792
49.356
52.426
52.185
53.606
54.158
51.297
51.845
52.820
51.551
53.158
52.396
54.326
55.684
55.513
55.906
56.743
56.771
57.431
57.146
57.773
54.909
54.915
55.780
56.421
53.528
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
33.63
33.90
28.84
29.03
29.75
31.19
29.95
31.82
32.83
34.20
36.08
32.29
35.87
36.29
36.39
35.74
35.88
38.74
38.21
38.38
33.23
33.81
33.00
32.51
34.05
36.75
35.61
39.48
41.28
42.05
41.43
46.61
45.56
46.90
45.94
46.27
41.32
39.72
39.26
38.92
42.12
43.42
43.79
44.57
43.52
43.40
37.03
34.97
32.45
30.19
36.11
39.97
40.66
41.01
41.45
29.44
29.00
29.72
29.38
28.26
C
C
N
C
C
O
C
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
C
N
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6406
6407
6408
6409
6410
6411
6412
6413
6414
6415
6416
6417
6418
6419
6420
6421
6422
6423
6424
6425
6426
6427
6428
6429
6430
6431
6432
6433
6434
6435
6436
6437
6438
6439
6440
6441
6442
6443
6444
6445
6446
6447
6448
6449
6450
6451
6452
6453
6454
6455
6456
6457
6458
6459
6460
6461
6462
6463
6464
6465
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
THR
THR
THR
THR
THR
THR
THR
ALA
ALA
ALA
ALA
ALA
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
204
204
204
204
204
204
204
205
205
205
205
205
205
205
205
206
206
206
206
206
206
206
207
207
207
207
207
208
208
208
208
208
208
208
208
209
209
209
209
209
209
209
209
209
209
209
209
210
210
210
210
210
210
210
210
211
211
211
211
211
20.923
22.019
21.002
23.140
22.119
23.157
24.200
17.617
16.636
17.344
17.096
15.253
15.086
15.989
14.039
18.344
19.189
18.165
17.255
20.259
19.774
21.614
18.208
17.245
18.023
17.539
16.846
19.240
19.893
21.196
22.232
19.997
21.013
21.860
20.959
21.121
22.290
23.457
24.539
21.868
20.992
19.730
21.489
18.957
20.728
19.464
18.691
23.301
24.467
25.102
25.971
24.291
23.949
22.447
24.336
24.746
25.316
25.462
24.629
24.335
2.601
3.462
1.522
3.225
1.288
2.150
1.951
1.518
1.695
1.215
0.118
1.022
-0.506
-1.234
-0.957
2.021
1.652
1.488
2.311
2.746
3.927
2.461
0.344
0.152
0.580
1.482
-1.297
0.114
0.481
1.125
0.525
-0.779
-0.888
0.003
-1.924
2.436
3.253
3.068
3.589
4.674
5.197
4.682
6.241
5.273
6.812
6.333
6.941
2.493
2.231
0.834
0.480
2.708
4.180
4.422
4.524
-0.016
-1.353
-1.930
-1.656
-2.255
52.648
52.716
51.771
51.922
50.998
51.059
50.188
55.999
57.058
58.300
58.834
56.832
56.880
56.440
57.367
58.705
59.826
60.964
61.178
60.079
59.495
59.458
61.643
62.696
63.931
64.623
62.805
64.228
65.457
64.993
64.676
66.358
67.530
67.743
68.226
65.027
64.786
65.763
65.492
64.943
63.836
63.613
63.089
62.642
62.109
61.905
60.931
66.961
67.804
67.721
68.542
69.254
69.557
69.384
70.972
66.756
66.830
65.452
64.570
67.537
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
32.54
31.55
33.95
29.06
30.47
28.34
30.81
29.17
29.38
28.29
29.23
33.08
35.88
39.20
34.01
28.37
26.41
29.41
29.33
22.43
25.09
18.85
30.90
32.54
34.13
38.27
32.30
31.77
30.18
30.07
29.78
33.38
37.33
37.13
37.65
28.16
26.58
25.10
25.43
29.29
30.32
29.33
31.07
32.40
31.32
31.73
36.03
24.37
25.19
24.92
21.48
26.24
27.29
26.75
27.16
25.80
27.67
28.06
26.43
28.82
C
C
C
C
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6466
6467
6468
6469
6470
6471
6472
6473
6474
6475
6476
6477
6478
6479
6480
6481
6482
6483
6484
6485
6486
6487
6488
6489
6490
6491
6492
6493
6494
6495
6496
6497
6498
6499
6500
6501
6502
6503
6504
6505
6506
6507
6508
6509
6510
6511
6512
6513
6514
6515
6516
6517
6518
6519
6520
6521
6522
6523
6524
6525
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
LEU
LEU
LEU
LEU
LEU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
212
212
212
212
212
212
212
212
213
213
213
213
213
213
213
213
214
214
214
214
214
214
214
215
215
215
215
215
215
215
215
215
216
216
216
216
216
216
216
216
216
216
216
217
217
217
217
218
218
218
218
218
218
218
218
219
219
219
219
219
26.510
26.810
25.701
25.090
28.162
29.329
28.449
29.739
25.487
24.471
24.983
26.142
24.121
22.896
23.071
21.767
24.108
24.244
24.943
26.029
22.790
22.183
22.963
24.443
25.041
26.459
26.991
24.169
24.321
23.620
22.417
24.404
26.994
28.278
29.338
30.497
28.233
27.563
27.817
26.665
27.117
25.949
26.157
29.047
30.127
29.667
28.494
30.577
30.198
31.177
32.289
30.195
31.531
32.610
31.480
30.866
31.774
33.253
34.048
31.300
-2.766
-3.314
-4.324
-4.870
-4.071
-3.266
-4.555
-2.085
-4.667
-5.647
-7.001
-7.343
-5.666
-6.527
-7.676
-6.064
-7.724
-9.126
-9.919
-10.439
-9.555
-8.374
-7.159
-9.876
-10.695
-10.346
-11.056
-10.887
-9.776
-10.105
-9.829
-10.696
-9.198
-8.702
-8.875
-9.049
-7.203
-6.750
-7.392
-5.703
-7.035
-5.376
-6.062
-8.785
-8.651
-8.244
-8.314
-7.912
-7.282
-6.152
-6.117
-8.265
-8.874
-8.567
-9.712
-5.313
-4.230
-4.568
-3.728
-3.399
65.278
63.947
63.675
64.619
63.894
64.403
62.499
63.521
62.397
62.121
62.578
62.314
60.669
60.456
60.076
60.658
63.313
63.704
62.617
62.875
63.857
64.597
64.053
61.369
60.330
59.895
59.038
59.120
58.156
56.877
56.737
55.959
60.366
59.926
60.978
60.602
59.547
58.236
57.036
58.274
55.913
57.148
55.977
62.282
63.279
64.689
65.042
65.586
66.837
67.163
66.579
67.992
68.427
67.917
69.329
68.164
68.472
68.637
68.203
69.628
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
27.34
25.82
27.84
30.70
20.96
22.74
18.34
25.85
26.69
26.14
25.34
22.97
25.51
28.16
29.53
28.27
25.86
26.25
26.43
26.62
27.45
28.43
27.01
25.20
23.98
23.25
22.26
24.97
27.90
31.20
29.98
30.73
23.28
21.84
21.51
21.14
22.28
19.58
19.27
16.04
18.55
16.67
17.32
21.60
24.13
24.63
26.50
25.75
28.81
30.76
29.48
29.46
32.14
31.74
35.89
31.67
33.50
33.01
32.79
35.41
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6526
6527
6528
6529
6530
6531
6532
6533
6534
6535
6536
6537
6538
6539
6540
6541
6542
6543
6544
6545
6546
6547
6548
6549
6550
6551
6552
6553
6554
6555
6556
6557
6558
6559
6560
6561
6562
6563
6564
6565
6566
6567
6568
6569
6570
6571
6572
6573
6574
6575
6576
6577
6578
6579
6580
6581
6582
6583
6584
6585
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
LEU
LEU
LEU
PRO
PRO
PRO
PRO
PRO
PRO
PRO
THR
THR
THR
THR
THR
THR
THR
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
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
VAL
VAL
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
219
219
219
220
220
220
220
220
220
220
221
221
221
221
221
221
221
222
222
222
222
222
222
222
222
222
222
222
223
223
223
223
223
223
223
223
223
223
223
224
224
224
224
224
224
224
224
224
224
224
225
225
225
225
225
225
225
225
226
226
30.400
28.994
30.337
33.715
35.156
35.643
36.777
35.351
34.286
33.101
34.835
35.381
35.507
36.602
34.536
34.777
34.935
34.473
34.653
35.874
36.827
33.539
33.580
33.570
33.534
33.479
33.407
33.379
35.947
37.043
38.362
39.446
36.678
37.641
38.248
39.685
40.345
39.719
41.637
38.316
39.536
39.915
41.093
39.461
40.660
42.002
41.982
43.059
44.320
42.843
38.941
39.122
39.769
40.883
37.730
37.304
38.205
35.924
39.238
39.743
-2.220
-2.689
-1.246
-5.738
-6.017
-6.460
-6.122
-7.119
-6.798
-6.471
-7.031
-7.448
-6.141
-5.906
-8.464
-9.679
-8.662
-5.272
-3.905
-3.262
-2.993
-2.951
-1.763
-1.976
-0.492
-0.921
0.562
0.349
-3.160
-2.432
-3.180
-2.616
-2.149
-1.424
-0.198
-0.329
0.088
0.739
-0.240
-4.427
-5.127
-4.800
-4.539
-6.622
-7.541
-6.948
-6.002
-5.318
-5.515
-4.382
-4.769
-4.267
-2.867
-2.674
-4.331
-3.778
-4.187
-4.270
-1.944
-0.550
69.258
68.878
70.420
69.136
69.160
67.794
67.473
70.160
71.163
70.236
66.895
65.611
64.868
64.351
64.826
65.528
63.359
64.845
64.353
64.941
64.211
64.644
63.702
62.336
64.204
61.474
63.334
61.981
66.249
66.818
66.614
66.785
68.270
69.196
68.536
68.611
69.701
70.714
69.830
66.145
65.802
64.361
64.082
66.107
65.834
66.218
67.334
67.781
67.318
68.710
63.447
62.107
62.177
61.656
61.490
60.186
59.070
59.905
63.007
63.054
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
35.37
37.05
36.15
31.30
31.54
29.10
28.21
30.81
34.43
34.34
27.69
27.32
27.82
28.25
26.78
27.20
25.78
25.54
25.74
25.07
26.54
26.78
26.18
25.26
29.72
25.51
29.99
26.19
23.93
23.23
21.34
19.66
28.20
31.75
35.96
40.24
42.95
44.53
42.38
21.43
24.73
24.00
23.78
26.39
29.40
35.28
41.80
42.32
42.57
43.17
22.79
20.50
21.43
21.79
13.65
9.66
8.05
8.88
21.87
22.08
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6586
6587
6588
6589
6590
6591
6592
6593
6594
6595
6596
6597
6598
6599
6600
6601
6602
6603
6604
6605
6606
6607
6608
6609
6610
6611
6612
6613
6614
6615
6616
6617
6618
6619
6620
6621
6622
6623
6624
6625
6626
6627
6628
6629
6630
6631
6632
6633
6634
6635
6636
6637
6638
6639
6640
6641
6642
6643
6644
6645
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
VAL
VAL
VAL
VAL
VAL
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLY
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
226
226
226
226
226
227
227
227
227
227
227
227
227
228
228
228
228
228
228
228
228
228
229
229
229
229
229
230
230
230
230
230
230
230
230
230
230
231
231
231
231
231
231
231
231
231
231
231
232
232
232
232
232
232
232
232
232
232
232
233
41.219
41.974
38.944
39.635
37.621
41.668
43.032
43.831
44.807
43.249
42.970
43.630
42.096
43.427
44.259
44.536
45.628
43.749
44.947
45.304
44.449
46.430
43.546
43.740
44.631
45.507
42.410
44.542
45.442
46.900
47.776
45.082
43.747
42.820
43.289
41.818
42.116
47.158
48.463
48.993
50.202
48.310
49.410
49.833
48.726
48.954
50.155
47.988
48.112
48.549
48.330
48.382
47.846
48.263
46.942
47.060
47.448
47.830
47.384
47.941
-0.552
0.194
0.389
1.701
0.709
-1.481
-1.472
-2.123
-1.523
-2.189
-1.328
-1.528
-0.454
-3.326
-4.095
-3.368
-3.466
-5.461
-6.371
-6.496
-6.903
-6.195
-2.576
-1.693
-0.505
-0.215
-1.151
0.188
1.296
0.892
1.583
1.952
2.655
2.487
3.602
3.291
3.965
-0.293
-0.906
-0.990
-0.943
-2.333
-2.795
-4.247
-5.149
-6.427
-6.958
-7.145
-1.084
-1.181
0.142
0.239
-2.329
-3.732
-4.451
-5.715
-6.847
-6.834
-8.018
1.162
63.423
62.809
64.006
64.265
63.356
64.273
64.706
63.621
63.136
66.030
67.274
68.301
67.219
63.204
62.309
61.027
60.465
62.030
62.269
63.750
64.527
64.138
60.621
59.503
59.834
59.017
59.088
60.975
61.269
61.198
60.717
62.578
62.509
61.579
63.390
61.860
62.940
61.671
61.598
60.190
59.977
62.067
62.992
62.785
62.542
62.277
62.548
61.681
59.201
57.809
57.087
55.861
57.070
57.567
57.835
58.553
57.927
56.627
58.585
57.852
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
24.10
25.19
19.69
19.27
21.00
24.61
25.76
26.15
27.80
28.55
30.46
29.50
31.13
26.03
26.53
24.95
23.70
27.35
31.84
32.30
31.01
35.84
22.74
20.92
20.42
21.40
24.81
18.71
16.80
16.45
16.99
18.29
22.38
23.00
23.67
22.67
24.53
18.26
19.84
20.47
23.23
24.23
26.84
27.72
31.22
31.29
31.48
30.52
21.74
24.26
23.94
23.50
27.73
32.88
35.86
38.10
41.28
40.79
40.13
24.86
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
N
N
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6646
6647
6648
6649
6650
6651
6652
6653
6654
6655
6656
6657
6658
6659
6660
6661
6662
6663
6664
6665
6666
6667
6668
6669
6670
6671
6672
6673
6674
6675
6676
6677
6678
6679
6680
6681
6682
6683
6684
6685
6686
6687
6688
6689
6690
6691
6692
6693
6694
6695
6696
6697
6698
6699
6700
6701
6702
6703
6704
6705
CA
C
O
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
GLY
GLY
GLY
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
233
233
233
234
234
234
234
234
234
234
234
235
235
235
235
235
235
235
235
235
236
236
236
236
236
236
236
236
237
237
237
237
237
237
237
237
238
238
238
238
238
238
238
238
239
239
239
239
239
239
239
239
240
240
240
240
240
241
241
241
47.702 2.478 57.315 1.00 23.50

46.478 2.441 56.447 1.00 22.75
46.445 2.944 55.323 1.00 25.68
45.433 1.868 57.001 1.00 18.11
44.206 1.798 56.276 1.00 16.42
43.244 2.253 57.363 1.00 18.26
43.324 1.897 58.548 1.00 19.29
43.970 0.351 55.779 1.00 15.93
44.976 -0.111 54.703 1.00 14.35
42.570 0.291 55.206 1.00 17.13
45.059 -1.622 54.427 1.00 10.76
42.318 3.085 56.926 1.00 18.56
41.481 3.860 57.807 1.00 19.47
40.057 3.469 57.498 1.00 19.87
39.748 3.071 56.369 1.00 21.78
41.695 5.335 57.430 1.00 22.47
43.075 5.839 57.839 1.00 26.17
43.567 7.054 57.074 1.00 28.89
44.919 7.442 57.644 1.00 29.85
44.712 8.027 58.957 1.00 29.06
39.146 3.577 58.438 1.00 15.89
37.801 3.097 58.200 1.00 15.42
37.018 4.365 57.940 1.00 14.67
37.228 5.303 58.695 1.00 16.88
37.274 2.290 59.393 1.00 15.94
37.667 0.829 59.290 1.00 14.22
35.760 2.341 59.503 1.00 21.11
39.165 0.552 59.154 1.00 13.62
36.357 4.520 56.789 1.00 15.65
35.367 5.565 56.521 1.00 15.48
34.036 4.869 56.302 1.00 16.10
34.024 3.895 55.546 1.00 16.48
35.824 6.408 55.272 1.00 16.21
37.035 7.285 55.602 1.00 11.79
34.690 7.254 54.678 1.00 11.29
37.877 7.615 54.394 1.00 6.73
32.899 5.380 56.804 1.00 14.62
31.723 4.547 57.033 1.00 14.66
30.487 5.245 56.498 1.00 18.02
30.415 6.461 56.669 1.00 23.42
31.637 4.418 58.543 1.00 14.49
31.063 3.189 59.219 1.00 17.17
31.771 2.948 60.503 1.00 13.10
29.562 3.288 59.419 1.00 14.85
29.469 4.628 55.908 1.00 17.68
28.374 5.392 55.339 1.00 17.55
27.425 5.701 56.492 1.00 20.28
27.094 4.825 57.315 1.00 22.87
27.660 4.587 54.275 1.00 20.52
26.545 5.276 53.476 1.00 24.52
26.271 4.901 52.330 1.00 26.68
25.916 6.188 53.993 1.00 26.17
27.017 6.966 56.616 1.00 22.07
26.045 7.353 57.626 1.00 22.70
24.786 7.934 57.003 1.00 22.70
24.902 8.868 56.179 1.00 23.14
26.648 8.420 58.504 1.00 24.46
23.590 7.435 57.347 1.00 22.27
22.383 8.061 56.834 1.00 23.17
21.638 8.709 57.970 1.00 24.33
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6706
6707
6708
6709
6710
6711
6712
6713
6714
6715
6716
6717
6718
6719
6720
6721
6722
6723
6724
6725
6726
6727
6728
6729
6730
6731
6732
6733
6734
6735
6736
6737
6738
6739
6740
6741
6742
6743
6744
6745
6746
6747
6748
6749
6750
6751
6752
6753
6754
6755
6756
6757
6758
6759
6760
6761
6762
6763
6764
6765
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
VAL
VAL
VAL
VAL
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
241
241
241
241
242
242
242
242
242
242
242
242
242
242
242
243
243
243
243
243
243
243
243
244
244
244
244
244
244
244
244
244
244
245
245
245
245
245
246
246
246
246
247
247
247
247
247
247
247
247
248
248
248
248
248
248
248
248
248
249
20.975
21.415
21.947
21.131
21.809
21.178
19.925
19.203
22.156
23.346
24.507
23.270
25.570
24.349
25.498
19.556
18.400
17.097
16.162
18.569
17.283
16.547
16.898
16.947
15.724
15.950
17.049
15.242
16.240
16.323
17.141
17.219
17.710
15.027
15.378
14.624
13.879
14.885
14.847
14.129
12.883
12.856
11.852
10.655
10.927
10.256
9.905
8.660
7.744
8.615
11.883
12.074
12.767
12.927
12.913
12.229
11.727
10.542
12.623
13.071
8.085
7.165
6.938
5.858
10.026
10.827
11.437
12.058
11.850
11.262
12.006
10.008
11.527
9.527
10.294
11.193
11.809
11.141
11.880
11.812
12.100
11.168
13.305
9.793
9.026
8.019
7.504
8.203
7.304
7.199
6.383
6.265
5.790
7.595
6.602
5.383
5.408
6.999
4.287
3.075
2.970
3.469
2.313
1.866
1.308
1.665
0.790
0.297
1.100
-0.866
0.373
-0.377
0.441
-0.034
-1.640
-2.991
-3.684
-3.633
-4.387
1.712
58.807
56.077
54.679
56.816
57.979
58.974
58.399
59.168
59.389
60.133
60.249
60.738
60.980
61.462
61.581
57.136
56.523
56.917
57.217
55.002
54.213
53.922
53.817
56.845
57.190
58.319
58.438
55.969
55.199
53.861
55.709
53.554
54.676
59.135
60.123
59.715
58.724
61.487
60.428
60.116
60.980
62.116
60.411
61.105
62.486
63.461
60.344
61.106
61.297
61.541
62.566
63.796
64.869
65.988
63.497
63.714
62.438
62.072
61.742
64.630
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
23.54
24.10
25.95
25.77
25.27
24.58
25.30
27.15
24.15
27.04
28.33
28.40
28.30
29.78
30.48
23.76
24.11
26.88
29.39
26.70
30.16
31.78
28.46
28.03
26.48
24.54
25.72
28.84
32.49
33.39
34.15
34.39
34.89
23.46
22.62
25.28
25.39
23.68
26.30
28.07
28.04
27.49
29.58
30.57
31.64
33.99
32.68
35.49
37.47
37.03
30.59
29.43
28.96
29.75
28.25
26.51
27.97
25.41
28.00
26.50
O
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
N
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6766
6767
6768
6769
6770
6771
6772
6773
6774
6775
6776
6777
6778
6779
6780
6781
6782
6783
6784
6785
6786
6787
6788
6789
6790
6791
6792
6793
6794
6795
6796
6797
6798
6799
6800
6801
6802
6803
6804
6805
6806
6807
6808
6809
6810
6811
6812
6813
6814
6815
6816
6817
6818
6819
6820
6821
6822
6823
6824
6825
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
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
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
VAL
VAL
VAL
VAL
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
249
249
249
249
249
249
249
249
249
249
250
250
250
250
250
250
250
250
250
250
250
251
251
251
251
251
252
252
252
252
252
252
252
252
252
252
252
253
253
253
253
253
253
253
253
253
253
253
254
254
254
254
254
254
254
254
255
255
255
255
14.085
13.432
12.250
14.779
15.285
16.576
14.516
17.097
15.052
16.349
14.290
13.882
12.967
11.796
15.077
15.424
14.889
16.180
15.053
16.330
15.766
13.446
12.681
11.428
10.429
13.478
11.377
10.196
9.258
8.049
10.504
9.335
9.468
8.237
8.548
7.310
7.481
9.751
8.854
7.700
6.526
9.579
10.670
11.290
12.119
13.401
14.132
14.009
8.082
7.327
6.172
5.356
8.332
7.799
7.517
7.657
6.015
4.751
4.062
2.830
2.392
2.930
3.298
3.428
4.769
4.896
5.904
6.147
7.161
7.288
3.017
3.123
4.300
4.160
3.218
4.611
5.071
5.445
6.391
6.775
7.246
5.455
6.648
6.636
7.272
7.808
5.807
5.857
4.901
5.216
5.296
5.249
4.494
6.067
4.623
6.194
5.482
3.842
2.740
3.224
2.871
1.627
0.970
-0.296
-0.065
-0.494
-0.501
-0.859
4.336
4.983
5.761
6.250
5.896
6.555
5.828
7.784
5.883
6.403
5.302
5.389
65.424
66.695
66.750
64.485
64.995
65.455
64.834
65.699
65.072
65.510
67.723
69.116
69.251
69.590
70.075
70.557
71.737
69.757
72.087
70.100
71.267
68.823
69.066
68.192
68.560
68.617
67.150
66.367
67.086
67.143
65.030
64.090
62.972
64.258
61.971
63.250
62.087
67.779
68.197
69.043
68.911
68.948
68.043
68.653
69.842
69.856
70.979
68.717
69.638
70.644
70.064
70.849
71.297
72.535
73.491
72.500
68.750
68.269
67.467
67.344
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
27.65
29.29
26.18
27.90
28.31
28.86
29.46
27.72
30.05
26.73
30.18
31.21
32.41
35.19
33.66
36.03
37.66
39.11
37.22
37.66
38.28
32.17
32.78
32.85
33.56
35.84
29.77
28.57
32.67
31.80
24.90
22.23
22.68
22.97
26.41
24.05
25.20
34.61
35.73
34.19
33.16
40.37
42.91
45.12
45.54
47.95
48.52
50.95
33.94
34.84
33.01
32.51
37.89
37.94
40.11
38.60
33.07
34.35
36.45
37.83
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
O
O
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6826
6827
6828
6829
6830
6831
6832
6833
6834
6835
6836
6837
6838
6839
6840
6841
6842
6843
6844
6845
6846
6847
6848
6849
6850
6851
6852
6853
6854
6855
6856
6857
6858
6859
6860
6861
6862
6863
6864
6865
6866
6867
6868
6869
6870
6871
6872
6873
6874
6875
6876
6877
6878
6879
6880
6881
6882
6883
6884
6885
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
OG
N
CA
C
VAL
VAL
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
SER
SER
SER
SER
SER
SER
ARG
ARG
ARG
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
255
255
255
256
256
256
256
256
256
256
256
257
257
257
257
257
257
257
257
257
258
258
258
258
258
258
258
258
258
259
259
259
259
260
260
260
260
260
260
260
260
260
261
261
261
261
261
261
261
261
261
262
262
262
262
262
262
263
263
263
4.865
5.980
4.993
4.742
4.051
3.089
1.885
4.985
5.762
7.118
4.919
3.688
2.994
2.280
1.106
4.068
4.698
6.230
6.968
6.762
2.923
2.268
1.439
1.188
2.998
3.162
4.469
5.125
6.397
1.049
0.076
0.426
1.330
-0.252
0.179
1.010
1.837
-1.015
-2.150
-1.834
-1.517
-1.948
0.966
1.554
3.106
3.898
1.225
-0.220
-0.441
0.240
-1.444
3.461
4.759
5.591
5.465
4.377
3.278
6.525
7.552
8.187
7.747
8.620
7.588
4.174
2.980
2.507
2.329
1.782
1.670
0.946
1.022
2.401
2.105
3.327
3.220
1.580
0.292
0.275
0.915
-0.444
4.498
5.654
6.783
7.790
6.163
5.147
4.406
4.104
3.398
6.777
7.733
9.177
9.741
9.838
11.190
11.269
12.161
12.139
11.831
11.995
10.978
13.145
10.177
10.066
10.097
10.386
8.682
8.266
6.745
6.016
6.281
9.647
9.645
10.922
11.818
9.441
10.312
10.992
12.052
12.195
67.493
68.006
65.985
67.116
66.542
67.645
67.423
66.242
64.912
65.071
63.826
68.853
70.095
70.702
71.084
71.055
70.490
70.378
71.141
69.397
70.860
71.496
70.823
71.528
72.735
73.855
73.604
74.942
74.753
69.517
68.983
69.330
68.718
70.270
70.574
71.839
72.006
70.595
69.547
68.029
67.355
67.544
72.615
73.970
73.903
74.825
74.502
74.361
74.545
75.310
73.772
72.719
72.147
72.275
71.441
70.702
70.331
73.252
73.278
71.910
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
33.38
33.28
36.18
38.41
39.95
40.82
40.29
39.08
40.17
37.93
38.87
42.07
42.30
43.08
42.03
40.55
39.03
38.23
40.00
34.99
44.16
43.37
42.14
42.68
45.53
49.87
53.32
56.73
59.65
40.38
38.02
37.15
36.37
37.17
37.88
37.13
35.14
40.39
46.34
46.75
44.18
47.17
39.23
39.81
38.26
36.30
40.56
42.02
44.76
41.28
43.36
37.55
36.23
35.51
33.84
36.47
35.17
35.17
35.61
35.52
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
N
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
O
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6886
6887
6888
6889
6890
6891
6892
6893
6894
6895
6896
6897
6898
6899
6900
6901
6902
6903
6904
6905
6906
6907
6908
6909
6910
6911
6912
6913
6914
6915
6916
6917
6918
6919
6920
6921
6922
6923
6924
6925
6926
6927
6928
6929
6930
6931
6932
6933
6934
6935
6936
6937
6938
6939
6940
6941
6942
6943
6944
6945
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
263
263
263
263
263
263
263
263
264
264
264
264
264
264
264
264
264
264
264
264
265
265
265
265
265
265
265
265
265
266
266
266
266
266
266
266
266
267
267
267
267
267
267
267
267
267
267
267
267
267
267
268
268
268
268
268
268
268
268
268
8.395
8.750
8.505
7.700
6.305
5.628
6.233
4.334
8.431
9.141
8.237
8.693
9.846
10.851
10.516
12.074
11.328
12.907
12.513
13.298
6.993
6.203
6.870
6.734
4.744
4.294
5.211
5.230
6.483
7.651
8.218
9.624
10.380
8.094
8.493
9.422
7.862
10.078
11.409
11.142
12.072
12.037
12.686
12.261
13.820
13.156
14.095
14.495
15.037
15.421
15.700
9.886
9.513
8.483
7.882
8.867
9.812
11.097
9.421
12.005
13.306
11.747
11.411
12.448
12.495
13.639
14.813
13.593
11.088
11.170
11.636
11.551
9.839
9.427
8.470
10.080
8.237
9.836
8.927
8.710
12.116
12.577
13.657
13.675
13.083
13.772
14.859
14.915
15.521
14.527
15.632
15.320
16.235
16.969
16.934
16.164
17.675
14.056
13.773
13.507
13.319
12.484
12.594
13.557
11.943
13.548
12.630
10.778
12.231
10.346
11.050
13.479
12.867
13.882
14.655
11.509
10.310
10.428
9.083
9.388
71.413
74.178
75.640
76.418
76.005
75.943
76.217
75.571
71.220
69.976
68.839
67.705
69.708
70.806
71.733
70.948
72.827
72.033
72.986
74.101
69.027
67.873
67.048
65.828
68.140
69.475
70.027
71.565
72.019
67.677
66.931
66.392
66.055
67.689
69.183
69.548
69.972
66.349
65.814
64.349
63.550
66.392
67.770
68.643
68.208
69.591
69.369
67.964
70.292
68.901
70.061
63.928
62.685
62.207
62.963
62.982
63.155
63.647
62.670
63.581
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
38.60
34.94
38.23
37.52
38.00
40.64
40.33
41.19
33.30
30.74
29.66
28.87
30.92
29.83
27.79
30.73
30.37
27.99
28.61
26.42
30.60
34.39
35.22
35.38
36.89
40.17
40.57
40.16
37.94
35.24
36.94
35.93
35.24
40.29
45.88
46.40
44.84
34.13
30.96
30.18
30.04
29.14
27.15
28.81
27.76
28.79
28.33
26.86
27.38
28.05
27.08
27.04
26.92
29.00
29.67
24.58
25.18
27.38
26.40
27.21
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
6946
6947
6948
6949
6950
6951
6952
6953
6954
6955
6956
6957
6958
6959
6960
6961
6962
6963
6964
6965
6966
6967
6968
6969
6970
6971
6972
6973
6974
6975
6976
6977
6978
6979
6980
6981
6982
6983
6984
6985
6986
6987
6988
6989
6990
6991
6992
6993
6994
6995
6996
6997
6998
6999
7000
7001
7002
7003
7004
7005
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
N
CA
C
O
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PRO
PRO
PRO
PRO
PRO
PRO
PRO
VAL
VAL
VAL
VAL
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
268
268
269
269
269
269
269
269
269
269
269
269
269
270
270
270
270
270
270
270
270
271
271
271
271
271
271
271
271
271
272
272
272
272
272
272
272
272
273
273
273
273
273
273
273
273
273
273
273
274
274
274
274
274
274
274
275
275
275
275
10.336
11.630
8.343
7.192
6.301
6.805
7.350
8.477
8.164
9.798
9.152
10.778
10.460
4.995
3.988
2.845
2.282
3.472
4.527
2.193
4.849
2.608
1.419
0.172
-0.621
1.431
0.648
0.558
-0.581
1.602
0.076
-1.255
-1.193
-0.278
-1.591
-0.546
0.680
-1.016
-2.008
-1.784
-2.604
-3.816
-2.242
-1.039
-0.872
-0.142
0.198
0.919
1.087
-2.124
-0.777
0.129
-0.175
-1.073
-2.587
-2.998
1.301
2.179
1.395
0.847
8.055
8.198
14.020
14.720
13.487
12.370
15.157
16.116
17.228
15.886
18.112
16.782
17.897
13.629
12.548
13.223
14.241
12.107
11.397
11.252
9.870
12.755
13.260
12.707
13.446
12.750
13.634
13.043
12.719
12.913
11.384
10.775
9.859
9.017
10.020
9.038
9.302
7.982
10.128
9.432
8.180
8.330
10.286
10.854
12.227
9.985
12.719
10.481
11.846
6.978
6.620
6.084
6.328
5.518
5.412
5.821
5.484
4.783
3.978
2.886
62.554
62.999
60.909
60.371
60.324
60.128
58.897
58.492
57.728
58.852
57.336
58.464
57.704
60.567
60.525
59.767
60.204
61.946
62.793
61.816
62.547
58.538
57.859
58.563
59.167
56.408
55.432
54.011
53.613
53.330
58.661
58.722
59.914
60.023
57.382
56.805
56.782
56.369
60.914
62.185
62.176
61.966
63.386
64.106
64.185
64.708
64.912
65.428
65.536
62.449
62.894
61.780
60.608
63.973
64.079
62.668
62.124
61.170
60.121
60.404
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
25.26
26.11
30.86
33.63
35.46
34.71
35.71
37.68
36.07
37.19
34.75
35.76
33.94
38.57
40.60
43.48
43.83
38.20
37.90
37.09
32.54
46.01
48.95
50.04
51.98
48.61
48.66
48.75
45.66
46.40
49.69
49.24
49.73
53.39
47.98
49.28
46.91
48.95
48.30
46.36
44.51
44.87
44.76
45.81
45.78
44.54
45.12
44.30
46.41
43.77
43.49
43.70
43.25
45.44
45.81
44.33
43.41
42.14
42.73
41.78
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7006
7007
7008
7009
7010
7011
7012
7013
7014
7015
7016
7017
7018
7019
7020
7021
7022
7023
7024
7025
7026
7027
7028
7029
7030
7031
7032
7033
7034
7035
7036
7037
7038
7039
7040
7041
7042
7043
7044
7045
7046
7047
7048
7049
7050
7051
7052
7053
7054
7055
7056
7057
7058
7059
7060
7061
7062
7063
7064
7065
CB
CG1
CG2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
VAL
VAL
VAL
SER
SER
SER
SER
SER
SER
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
THR
THR
THR
THR
THR
THR
THR
SER
SER
SER
SER
SER
SER
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
THR
THR
THR
THR
THR
THR
THR
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
TYR
TYR
TYR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
275
275
275
276
276
276
276
276
276
277
277
277
277
277
277
277
277
277
278
278
278
278
278
278
278
279
279
279
279
279
279
280
280
280
280
280
280
280
280
280
280
280
281
281
281
281
281
281
281
282
282
282
282
282
282
282
282
283
283
283
3.118
3.942
4.042
1.409
0.747
1.832
2.383
-0.195
-1.265
2.158
3.025
2.197
2.598
3.255
4.630
5.526
4.904
5.777
0.953
0.203
-0.848
-0.957
-0.478
0.537
-1.139
-1.566
-2.739
-2.414
-3.044
-3.262
-4.692
-1.472
-0.815
0.441
0.376
-1.783
-1.930
-2.247
-1.000
-0.904
-1.937
0.263
1.533
2.743
3.065
3.808
3.836
3.365
5.211
2.486
2.853
3.727
4.305
1.591
1.856
2.957
0.859
3.901
4.360
5.825
3.736
2.782
4.470
4.457
3.699
3.039
3.513
4.525
4.683
1.900
0.951
0.399
0.340
-0.181
-0.812
-0.391
-0.999
-0.847
0.039
-0.861
-0.091
-0.282
-1.921
-2.439
-3.061
0.841
1.546
2.216
1.955
2.607
2.706
3.177
3.762
4.448
4.883
4.816
4.919
3.555
2.907
1.571
0.720
1.102
4.714
5.184
6.582
6.722
4.184
2.933
4.607
7.659
8.989
9.790
10.834
9.816
11.009
11.166
11.875
9.255
10.066
10.420
61.921
60.995
62.884
58.876
57.866
57.063
56.059
57.084
58.001
57.660
57.007
55.831
54.670
58.014
57.888
59.053
60.312
61.459
56.135
55.271
54.479
53.266
56.198
57.112
55.420
55.151
54.595
53.247
52.210
55.588
55.556
53.327
52.156
52.714
53.875
51.580
50.088
49.518
49.116
48.949
49.229
48.466
51.987
52.646
52.114
51.133
52.323
52.831
52.854
52.677
52.171
53.134
52.789
51.745
50.786
50.228
50.540
54.360
55.504
55.278
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
41.93
38.45
43.03
42.14
41.13
41.52
41.59
40.34
42.19
42.66
43.76
45.62
45.66
41.64
40.98
38.88
40.14
38.21
46.83
48.39
47.43
48.99
51.65
53.90
53.19
47.22
45.57
45.33
43.90
45.11
44.82
43.85
44.28
43.64
45.98
45.08
43.53
44.67
47.68
48.36
47.71
49.80
43.10
40.72
40.69
38.28
39.31
38.68
40.35
41.64
42.83
42.45
41.68
40.33
39.48
38.79
36.21
43.42
42.97
41.94
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
O
C
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
C
N
C
C
O
C
C
O
N
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7066
7067
7068
7069
7070
7071
7072
7073
7074
7075
7076
7077
7078
7079
7080
7081
7082
7083
7084
7085
7086
7087
7088
7089
7090
7091
7092
7093
7094
7095
7096
7097
7098
7099
7100
7101
7102
7103
7104
7105
7106
7107
7108
7109
7110
7111
7112
7113
7114
7115
7116
7117
7118
7119
7120
7121
7122
7123
7124
7125
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
THR
THR
THR
THR
THR
THR
THR
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
VAL
VAL
VAL
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
283
283
283
283
283
283
283
283
283
284
284
284
284
284
284
284
284
284
285
285
285
285
285
285
285
286
286
286
286
286
286
286
286
286
286
286
287
287
287
287
287
288
288
288
288
288
288
288
289
289
289
289
289
289
289
289
289
290
290
290
6.485
4.102
4.537
3.559
5.883
3.930
6.271
5.266
5.577
6.306
7.538
8.652
9.140
8.071
7.532
8.583
8.162
9.797
8.914
9.590
10.797
10.958
8.580
9.265
7.843
11.597
12.663
11.990
12.387
13.418
14.603
14.935
15.429
16.142
16.643
16.998
11.103
10.318
8.891
8.504
11.018
8.259
6.863
6.048
4.824
6.828
7.063
7.896
6.605
6.106
7.244
7.309
5.160
3.746
2.704
1.823
2.790
8.214
9.237
9.018
9.641
9.377
7.925
6.959
7.548
5.619
6.209
5.240
3.888
11.578
12.161
11.187
10.535
13.367
14.608
15.666
16.764
15.402
11.126
9.988
10.454
11.613
9.210
8.123
10.077
9.420
9.409
9.536
10.382
8.127
8.014
6.765
9.106
6.584
8.944
7.672
8.606
8.879
8.371
7.437
8.269
8.834
8.647
7.378
7.518
9.003
10.529
8.185
6.152
4.993
4.139
2.914
4.047
4.482
4.279
3.408
5.102
4.673
3.813
3.569
54.598
56.858
56.955
57.024
56.953
57.067
56.959
57.000
56.927
55.748
55.219
54.990
55.935
55.945
55.256
54.872
54.431
55.031
53.679
53.107
52.330
51.932
52.174
51.549
51.158
52.104
51.136
49.773
48.950
51.236
50.314
49.822
50.100
49.174
49.449
49.010
49.421
48.248
48.300
49.008
47.023
47.226
46.832
47.164
47.280
45.335
45.171
44.575
47.104
47.886
48.548
48.286
47.044
46.664
47.767
47.690
48.814
49.346
49.989
51.494
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
40.44
44.06
44.55
46.60
44.61
45.90
45.24
46.35
45.13
40.86
39.71
38.74
36.85
41.00
42.52
44.93
42.93
42.90
38.75
38.47
35.99
36.28
39.76
40.84
39.78
35.02
35.08
36.22
36.38
35.10
33.73
33.57
35.29
34.83
33.15
34.05
37.80
38.79
39.80
39.57
40.05
40.94
40.70
41.08
41.20
39.95
38.74
39.01
41.85
41.24
41.73
42.00
36.91
32.34
30.54
28.39
30.99
41.56
40.43
40.01
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7126
7127
7128
7129
7130
7131
7132
7133
7134
7135
7136
7137
7138
7139
7140
7141
7142
7143
7144
7145
7146
7147
7148
7149
7150
7151
7152
7153
7154
7155
7156
7157
7158
7159
7160
7161
7162
7163
7164
7165
7166
7167
7168
7169
7170
7171
7172
7173
7174
7175
7176
7177
7178
7179
7180
7181
7182
7183
7184
7185
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
VAL
VAL
VAL
VAL
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ALA
ALA
ALA
ALA
ALA
MET
MET
MET
MET
MET
MET
MET
MET
PRO
PRO
PRO
PRO
PRO
PRO
PRO
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
THR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
290
290
290
290
291
291
291
291
291
291
291
292
292
292
292
292
293
293
293
293
293
293
293
293
294
294
294
294
294
294
294
295
295
295
295
295
295
295
295
295
296
296
296
296
296
296
296
296
297
297
297
297
297
297
297
297
297
297
297
298
9.014
10.675
10.834
11.144
8.832
8.048
8.674
8.002
7.518
8.726
9.644
9.931
10.537
11.300
12.058
11.495
11.211
12.235
11.401
10.824
13.106
13.566
14.686
14.222
11.179
10.490
11.496
12.540
9.549
9.649
11.081
11.242
12.369
12.939
12.170
11.986
13.281
13.162
14.540
15.408
14.244
14.738
14.681
15.399
16.168
16.368
17.836
15.787
13.788
13.632
14.815
14.730
12.307
12.095
11.414
10.055
9.073
9.265
7.907
15.984
4.544
4.185
4.381
5.370
2.310
1.968
1.804
1.306
0.638
-0.016
1.145
2.157
1.790
2.940
2.787
0.632
4.086
5.086
6.364
6.775
5.029
3.607
3.448
1.862
6.968
8.273
9.362
9.009
8.054
6.589
6.266
10.673
11.592
11.905
12.264
12.870
13.474
14.857
15.408
15.455
11.793
12.151
13.654
14.293
11.715
10.460
10.092
10.578
14.261
15.710
16.366
16.805
16.110
17.595
17.965
17.467
18.206
19.492
17.628
16.400
52.259
49.662
48.170
50.459
51.979
53.178
54.581
55.497
52.681
51.969
51.605
54.837
56.117
56.735
57.723
56.025
56.043
56.231
56.338
55.317
54.940
54.530
53.094
52.385
57.535
57.689
58.073
58.662
58.825
59.151
58.806
57.858
57.793
59.172
60.069
57.071
56.486
55.817
55.481
56.639
59.437
60.758
60.730
59.954
60.967
61.785
61.863
63.194
61.496
61.476
62.194
63.349
62.098
62.028
63.313
63.287
62.781
62.483
62.490
61.541
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
42.79
36.81
35.41
37.14
38.96
37.01
34.74
32.62
37.39
39.01
39.01
33.85
32.26
33.15
31.58
31.79
34.17
35.09
35.39
35.15
36.66
38.51
41.14
38.82
34.12
34.67
34.91
35.79
35.15
36.71
33.80
34.23
31.65
30.69
32.96
31.95
31.71
27.30
23.92
21.07
28.07
27.63
28.48
31.00
26.62
30.29
30.55
28.96
27.85
30.09
31.22
30.99
28.51
28.85
28.85
31.59
29.99
30.44
32.51
33.23
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7186
7187
7188
7189
7190
7191
7192
7193
7194
7195
7196
7197
7198
7199
7200
7201
7202
7203
7204
7205
7206
7207
7208
7209
7210
7211
7212
7213
7214
7215
7216
7217
7218
7219
7220
7221
7222
7223
7224
7225
7226
7227
7228
7229
7230
7231
7232
7233
7234
7235
7236
7237
7238
7239
7240
7241
7242
7243
7244
7245
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
THR
THR
THR
THR
THR
THR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLU
GLU
GLU
GLU
GLU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
298
298
298
298
298
298
299
299
299
299
299
299
299
299
299
300
300
300
300
300
300
300
300
301
301
301
301
301
301
301
302
302
302
302
302
302
302
302
302
303
303
303
303
303
303
303
304
304
304
304
304
304
304
304
304
305
305
305
305
305
17.267
17.335
18.084
18.302
17.751
18.555
16.429
16.129
15.780
15.904
14.895
15.033
13.705
12.869
13.502
15.300
14.871
16.084
16.821
13.784
13.197
13.965
11.865
16.252
17.390
17.518
18.631
17.070
16.258
15.367
16.369
16.424
16.723
17.218
15.224
13.825
12.630
12.659
11.651
16.491
17.015
18.509
19.274
16.449
16.943
14.945
18.912
20.269
21.311
22.240
20.344
21.576
21.791
20.862
21.061
21.121
22.084
22.190
23.305
21.687
16.789
18.165
18.421
16.740
17.508
15.286
18.995
20.323
20.271
21.276
20.894
21.703
22.067
21.193
23.240
19.145
19.123
18.948
17.958
18.065
18.084
18.182
17.979
19.815
19.773
18.411
17.861
20.819
21.812
20.918
17.820
16.553
15.437
14.386
16.271
16.204
15.916
16.286
15.337
15.598
14.611
14.788
13.897
14.739
13.592
14.824
15.969
16.353
15.742
15.052
17.891
18.445
19.926
20.802
22.169
15.938
15.442
13.917
13.403
15.864
62.158
62.818
63.776
61.082
59.999
60.694
62.267
62.751
64.211
64.909
62.039
60.726
60.086
59.865
59.817
64.698
66.075
66.996
66.836
66.306
67.720
68.687
67.889
68.017
68.931
69.607
69.728
69.973
69.190
68.327
69.971
70.643
69.639
70.069
71.550
70.913
71.842
73.032
71.352
68.313
67.361
67.245
67.570
65.964
65.093
65.985
66.785
66.434
67.362
66.941
66.397
65.715
65.964
65.167
65.599
68.668
69.639
69.562
69.560
71.082
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
33.22
32.20
30.84
36.15
38.74
38.85
29.75
26.15
27.90
28.37
23.57
19.43
19.07
17.18
18.33
28.54
30.01
27.39
26.81
34.82
37.22
37.29
36.99
26.27
25.76
27.52
25.32
26.15
28.45
24.58
28.52
29.97
30.76
32.65
31.18
33.68
36.05
38.55
33.87
28.53
25.41
25.70
28.04
23.60
23.13
21.94
26.77
25.93
25.58
25.52
27.68
26.00
25.19
24.31
24.01
27.22
26.12
26.22
24.06
25.24
C
C
O
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7246
7247
7248
7249
7250
7251
7252
7253
7254
7255
7256
7257
7258
7259
7260
7261
7262
7263
7264
7265
7266
7267
7268
7269
7270
7271
7272
7273
7274
7275
7276
7277
7278
7279
7280
7281
7282
7283
7284
7285
7286
7287
7288
7289
7290
7291
7292
7293
7294
7295
7296
7297
7298
7299
7300
7301
7302
7303
7304
7305
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
N
CA
C
O
CB
GLU
GLU
GLU
GLU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ALA
ALA
ALA
ALA
ALA
ARG
ARG
ARG
ARG
ARG
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
305
305
305
305
306
306
306
306
306
306
306
306
306
306
306
306
307
307
307
307
307
307
307
307
308
308
308
308
308
308
308
308
308
308
308
309
309
309
309
309
309
309
309
310
310
310
310
310
310
310
311
311
311
311
311
312
312
312
312
312
22.625
24.089
24.569
24.738
21.090
21.135
22.028
23.000
19.759
19.729
18.849
20.521
18.733
20.411
19.476
19.226
21.744
22.564
23.976
24.876
21.915
20.682
20.010
21.030
24.231
25.580
26.151
27.368
25.646
25.331
25.541
24.900
25.364
24.727
24.967
25.296
25.749
26.220
27.308
24.736
24.992
24.047
26.151
25.457
25.904
27.328
28.239
25.009
25.539
23.588
27.592
28.858
29.910
31.020
28.811
29.640
30.643
31.124
32.317
30.147
16.876
16.563
15.475
17.431
13.167
11.731
11.411
10.670
11.187
9.693
9.244
8.803
7.885
7.446
6.975
5.602
12.025
11.790
12.369
11.997
12.354
11.640
12.455
10.240
13.207
13.553
12.527
12.340
14.961
16.124
17.417
15.914
18.488
16.998
18.272
11.814
10.907
9.618
9.132
10.708
11.621
12.227
11.714
9.144
8.175
8.510
7.709
8.275
7.514
7.827
9.736
10.050
10.097
9.630
11.431
10.584
10.505
9.049
8.700
11.010
71.716
71.467
71.814
70.890
69.400
69.255
68.097
68.255
69.004
68.722
67.761
69.448
67.578
69.239
68.325
68.185
66.947
65.769
65.937
65.181
64.537
64.075
62.969
63.584
66.930
67.269
68.243
68.357
67.850
66.896
67.341
65.612
66.520
64.806
65.247
68.971
70.009
69.369
69.733
71.154
72.384
72.907
72.834
68.355
67.357
66.932
67.140
66.124
64.922
66.469
66.482
65.874
66.954
66.672
65.259
68.182
69.249
69.393
69.304
70.607
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
23.73
25.44
25.33
24.48
25.37
24.23
22.92
23.96
27.61
30.53
30.69
30.56
34.21
31.82
33.88
29.49
22.54
20.60
19.34
21.05
15.20
15.53
14.26
12.52
19.77
23.60
25.45
26.16
23.35
19.74
17.32
14.08
10.66
15.03
11.75
26.84
29.01
28.10
30.03
33.22
36.77
35.36
40.32
23.71
19.50
20.67
20.54
18.05
16.76
18.47
21.64
21.28
22.78
24.47
23.27
24.39
24.55
22.46
18.91
27.99
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7306
7307
7308
7309
7310
7311
7312
7313
7314
7315
7316
7317
7318
7319
7320
7321
7322
7323
7324
7325
7326
7327
7328
7329
7330
7331
7332
7333
7334
7335
7336
7337
7338
7339
7340
7341
7342
7343
7344
7345
7346
7347
7348
7349
7350
7351
7352
7353
7354
7355
7356
7357
7358
7359
7360
7361
7362
7363
7364
7365
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
MET
MET
MET
MET
MET
MET
MET
MET
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
312
312
312
312
312
312
313
313
313
313
313
313
313
313
313
313
313
314
314
314
314
314
314
314
314
314
314
314
314
314
314
315
315
315
315
315
315
315
315
316
316
316
316
316
316
316
316
316
317
317
317
317
317
317
317
317
317
318
318
318
29.674
29.446
29.037
27.792
27.443
26.881
30.101
30.281
31.116
32.195
28.907
28.859
27.754
29.910
27.728
29.893
28.801
30.678
31.477
32.847
33.783
30.734
29.493
28.245
29.459
27.415
28.103
30.403
27.655
29.957
28.606
33.057
34.382
35.233
36.473
34.354
34.113
34.118
32.471
34.581
35.290
35.853
37.005
34.341
33.896
32.618
31.755
32.476
35.105
35.597
36.846
37.415
34.539
33.153
33.193
33.262
33.154
37.263
38.500
38.330
12.461
12.985
14.390
14.782
16.078
13.903
8.198
6.802
6.146
5.596
6.204
4.714
4.072
4.021
2.703
2.660
1.996
6.221
5.616
6.319
5.768
5.538
4.666
5.193
3.323
4.181
3.054
2.336
1.779
1.061
0.790
7.490
8.038
7.619
7.620
9.529
9.599
11.261
11.736
7.180
6.574
5.257
4.943
6.470
7.901
8.058
7.161
9.115
4.557
3.380
3.637
2.665
2.701
2.370
1.603
0.373
2.326
4.901
5.208
5.384
70.665
72.090
72.072
71.711
71.759
71.282
69.468
69.735
68.644
68.939
69.844
70.008
69.528
70.554
69.524
70.525
69.998
67.388
66.354
66.219
65.612
65.054
65.118
65.359
64.922
65.299
65.061
64.999
65.275
65.256
65.383
66.832
66.789
67.975
67.928
66.534
65.034
64.395
64.669
69.049
70.161
69.626
69.866
71.375
71.771
72.619
72.634
73.250
68.762
68.034
67.188
66.659
67.123
67.699
69.002
69.024
70.117
66.991
66.282
64.768
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
31.37
31.45
31.27
30.49
30.95
28.11
21.56
22.53
20.94
20.32
24.43
23.40
25.44
24.85
28.21
28.18
29.09
19.36
21.28
22.87
24.70
18.46
19.37
21.97
19.41
19.84
20.54
19.98
20.28
22.76
22.56
25.48
27.43
29.23
30.26
27.25
25.12
23.29
24.79
29.91
29.60
29.17
28.02
31.32
32.02
32.81
31.34
30.66
28.44
28.67
26.83
28.27
28.80
29.36
31.89
33.57
27.97
25.27
22.32
21.84
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7366
7367
7368
7369
7370
7371
7372
7373
7374
7375
7376
7377
7378
7379
7380
7381
7382
7383
7384
7385
7386
7387
7388
7389
7390
7391
7392
7393
7394
7395
7396
7397
7398
7399
7400
7401
7402
7403
7404
7405
7406
7407
7408
7409
7410
7411
7412
7413
7414
7415
7416
7417
7418
7419
7420
7421
7422
7423
7424
7425
O
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
GLY
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLY
GLY
GLY
GLY
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
318
319
319
319
319
319
319
319
319
320
320
320
320
320
320
320
320
321
321
321
321
322
322
322
322
322
322
322
322
322
322
322
322
322
322
323
323
323
323
323
323
323
323
323
323
323
324
324
324
324
324
324
324
324
325
325
325
325
325
325
39.343
37.100
36.927
37.423
37.530
35.525
34.565
34.971
33.238
37.830
38.406
37.450
37.904
39.618
40.711
41.780
40.496
36.177
35.521
34.142
33.822
33.287
31.902
31.705
32.410
31.068
31.211
32.247
30.382
32.083
31.003
29.450
30.736
29.189
29.834
30.841
30.310
28.829
28.225
30.560
29.822
29.581
28.719
27.417
26.658
26.888
28.195
26.946
26.011
26.157
27.025
28.214
28.586
27.944
25.052
24.272
23.003
22.441
24.029
23.515
5.496
5.426
5.591
6.960
7.888
5.339
6.480
4.050
6.274
7.011
8.184
9.011
10.048
7.762
7.136
7.727
6.044
8.721
9.463
8.971
7.787
9.888
9.557
9.756
10.584
10.578
10.539
11.187
9.876
10.927
10.144
8.858
9.366
8.080
8.329
9.037
9.566
9.604
8.594
8.622
9.005
7.690
7.809
7.613
7.774
7.255
10.700
11.035
11.057
11.753
12.411
12.746
14.195
12.488
10.197
9.825
10.590
10.789
8.287
7.632
64.069
64.201
62.748
62.311
63.121
62.145
62.295
62.713
61.567
61.037
60.419
59.577
59.121
59.587
60.442
60.610
60.956
59.322
58.262
57.874
57.829
57.517
57.338
55.845
55.259
58.128
59.648
60.257
60.533
61.524
61.733
60.459
62.843
61.568
62.749
55.144
53.901
54.154
54.534
52.751
51.496
50.835
49.676
49.784
48.702
50.964
53.811
54.445
53.284
52.279
55.017
55.834
55.576
57.296
53.401
52.239
52.357
53.424
52.275
51.006
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
20.92
20.34
17.57
18.09
19.07
15.68
14.45
18.85
13.36
18.14
16.46
15.50
18.40
17.64
21.61
24.96
21.11
12.92
14.05
16.26
17.44
15.98
16.38
17.57
18.69
18.83
20.62
20.46
22.11
22.54
22.72
25.17
23.04
23.51
21.54
18.23
18.01
19.83
21.60
18.51
17.55
15.15
17.78
18.61
13.74
17.33
18.83
18.19
17.90
17.74
17.37
15.52
18.56
16.88
19.79
23.66
22.58
25.22
27.00
29.72
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7426
7427
7428
7429
7430
7431
7432
7433
7434
7435
7436
7437
7438
7439
7440
7441
7442
7443
7444
7445
7446
7447
7448
7449
7450
7451
7452
7453
7454
7455
7456
7457
7458
7459
7460
7461
7462
7463
7464
7465
7466
7467
7468
7469
7470
7471
7472
7473
7474
7475
7476
7477
7478
7479
7480
7481
7482
7483
7484
7485
OD1
OD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
ASP
ASP
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ALA
ALA
ALA
ALA
ALA
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ALA
ALA
ALA
ALA
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
325
325
326
326
326
326
326
326
326
327
327
327
327
327
328
328
328
328
328
328
328
328
329
329
329
329
329
329
329
329
329
330
330
330
330
330
330
330
331
331
331
331
331
331
331
331
332
332
332
332
332
332
332
332
332
332
333
333
333
333
24.237
22.241
22.594
21.391
21.542
20.662
20.090
18.891
20.239
22.762
23.163
22.335
21.890
24.609
22.080
21.518
20.139
19.646
21.528
20.473
20.301
19.715
19.464
18.211
18.279
17.284
17.113
16.867
15.659
14.937
15.443
19.424
19.444
20.161
21.151
19.995
20.450
18.844
19.576
19.859
21.317
22.074
18.979
19.305
19.596
19.263
21.624
22.988
23.394
24.536
23.184
23.007
23.941
21.786
23.345
22.056
22.488
22.802
23.210
24.275
7.462
7.209
11.028
11.821
13.024
13.467
11.005
11.654
9.622
13.514
14.621
15.838
16.533
15.068
15.999
17.207
17.509
18.597
17.255
16.473
16.656
15.581
16.612
16.980
17.122
16.887
16.057
15.880
14.974
15.242
14.012
17.378
17.755
19.084
19.395
16.619
17.008
15.692
19.873
21.289
21.666
21.040
21.881
21.327
22.090
20.116
22.864
23.369
23.634
23.357
24.625
24.405
24.199
24.390
24.046
24.163
24.088
24.036
22.644
22.590
50.018
51.048
51.176
50.938
51.801
52.495
51.233
50.548
50.753
51.805
52.672
52.353
53.268
52.364
51.034
50.511
51.042
50.783
48.983
48.231
47.033
48.845
51.752
52.373
53.872
54.529
51.947
50.449
50.177
49.210
50.937
54.492
55.893
56.049
55.399
56.787
58.183
57.038
56.964
57.148
57.376
58.119
58.273
59.663
60.574
59.863
56.880
56.903
58.339
58.689
56.056
54.560
53.636
53.943
52.494
52.693
59.203
60.608
61.118
61.752
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
27.99
28.74
19.60
15.86
15.34
16.32
14.64
15.81
17.52
17.81
20.60
21.25
21.38
20.44
21.06
21.63
23.13
26.01
19.26
18.94
17.50
20.25
26.35
27.22
26.09
26.03
31.85
35.04
37.64
36.84
38.10
24.93
23.47
24.18
20.95
23.99
24.24
26.74
26.62
24.29
23.34
22.11
22.36
26.29
26.28
29.21
23.18
21.98
20.72
21.85
21.23
17.91
17.63
16.65
16.88
17.69
19.92
20.01
19.99
21.07
O
O
N
C
C
O
C
C
C
N
C
C
O
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
N
C
C
N
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7486
7487
7488
7489
7490
7491
7492
7493
7494
7495
7496
7497
7498
7499
7500
7501
7502
7503
7504
7505
7506
7507
7508
7509
7510
7511
7512
7513
7514
7515
7516
7517
7518
7519
7520
7521
7522
7523
7524
7525
7526
7527
7528
7529
7530
7531
7532
7533
7534
7535
7536
7537
7538
7539
7540
7541
7542
7543
7544
7545
CB
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
ALA
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ARG
ARG
ARG
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
333
334
334
334
334
334
334
334
334
334
334
334
335
335
335
335
335
335
335
335
335
335
335
335
335
335
336
336
336
336
336
336
336
336
336
336
336
337
337
337
337
337
337
337
337
337
338
338
338
338
338
338
338
338
338
338
338
339
339
339
21.627
22.495
22.982
24.408
25.314
22.160
22.551
23.399
21.941
23.584
22.139
22.948
24.609
25.871
27.072
28.170
25.809
25.008
23.895
25.228
23.390
24.140
26.020
23.758
25.638
24.500
26.771
27.771
28.012
29.184
27.147
27.879
27.430
25.995
25.434
26.149
24.143
27.069
27.529
28.134
29.158
26.498
26.111
24.617
24.037
24.009
27.667
28.277
29.746
30.553
27.568
28.148
28.044
28.759
28.549
29.289
29.192
30.134
31.501
32.374
24.490
21.516
20.189
20.003
19.832
19.066
17.654
16.916
17.043
15.564
15.706
14.963
20.150
19.793
20.516
19.971
19.923
18.821
19.120
17.473
17.954
16.960
16.666
15.671
15.363
14.885
21.751
22.721
22.525
22.487
24.063
25.372
26.322
26.536
27.159
27.512
27.479
22.167
21.952
20.557
20.420
22.201
23.664
23.849
24.692
23.144
19.600
18.273
18.377
17.674
17.442
16.050
15.013
15.805
13.753
14.566
13.537
19.252
19.374
19.837
61.394
60.883
61.306
60.827
61.645
60.731
61.123
60.322
62.195
60.571
62.434
61.628
59.503
58.876
59.434
59.560
57.348
56.700
56.011
56.821
55.697
56.178
57.617
56.385
57.813
57.217
59.838
60.189
61.678
62.061
59.834
59.941
58.839
58.764
57.710
56.634
57.734
62.552
63.905
63.961
64.642
64.961
65.130
65.327
64.654
66.130
63.119
62.930
62.523
63.135
61.843
61.526
62.433
60.322
62.164
60.054
60.967
61.571
61.127
62.298
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.06
17.11
15.48
16.46
16.12
15.44
14.22
17.83
15.53
15.74
15.98
16.55
15.55
14.83
17.08
16.59
9.42
6.58
7.75
5.60
6.74
6.55
8.60
7.03
8.03
7.48
17.37
18.09
17.86
17.74
17.13
18.85
19.09
19.63
18.75
17.42
16.64
16.82
17.40
17.39
18.72
18.99
15.80
16.61
16.95
18.00
16.83
17.21
17.26
16.34
17.69
20.01
21.75
21.42
18.74
22.34
21.56
18.27
17.64
20.74
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7546
7547
7548
7549
7550
7551
7552
7553
7554
7555
7556
7557
7558
7559
7560
7561
7562
7563
7564
7565
7566
7567
7568
7569
7570
7571
7572
7573
7574
7575
7576
7577
7578
7579
7580
7581
7582
7583
7584
7585
7586
7587
7588
7589
7590
7591
7592
7593
7594
7595
7596
7597
7598
7599
7600
7601
7602
7603
7604
7605
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
SER
SER
SER
SER
SER
SER
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASN
ASN
ASN
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
339
339
339
339
339
339
339
339
340
340
340
340
340
340
340
340
340
340
340
341
341
341
341
341
341
341
341
342
342
342
342
342
342
342
343
343
343
343
343
343
343
343
343
344
344
344
344
344
344
345
345
345
345
345
345
345
345
346
346
346
33.452
31.566
33.013
33.287
34.701
35.208
36.525
34.412
31.878
32.602
32.887
34.023
31.666
32.118
30.845
31.053
30.089
30.331
28.866
31.862
32.026
33.127
34.198
30.688
30.541
29.257
30.549
32.900
33.795
35.205
36.124
33.351
34.187
31.968
35.378
36.732
37.335
38.561
36.818
36.522
37.629
37.009
37.943
36.521
37.072
37.440
38.531
36.085
34.849
36.589
36.950
38.200
39.199
35.824
34.674
33.584
35.139
38.153
39.328
39.659
19.270
20.369
20.460
21.492
21.489
20.677
20.605
19.973
20.793
21.331
20.172
19.962
22.272
22.887
23.297
24.477
25.387
26.530
25.174
19.372
18.152
17.222
17.116
17.451
16.119
16.090
15.005
16.605
15.640
16.229
15.584
15.301
14.227
14.743
17.486
17.953
18.256
18.154
19.175
18.942
18.230
17.950
17.360
18.446
18.682
17.350
17.265
19.389
18.717
16.312
14.951
14.475
14.112
13.912
13.958
12.987
13.721
14.424
14.029
15.167
62.545
59.981
59.485
58.436
58.144
57.223
57.082
56.421
63.104
64.256
65.175
65.570
64.961
66.275
67.032
67.841
67.974
68.629
67.476
65.469
66.249
65.713
66.321
66.422
67.132
67.959
66.094
64.544
63.944
63.977
64.492
62.524
61.922
62.482
63.570
63.440
64.786
64.912
62.542
61.072
60.330
58.977
58.034
65.835
67.162
67.800
68.365
68.026
68.094
67.706
68.081
67.394
68.012
67.939
68.964
68.590
70.389
66.080
65.335
64.348
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.87
14.47
16.89
13.08
9.01
12.63
11.87
12.59
21.74
20.31
20.06
19.74
21.78
28.16
28.41
27.14
31.51
33.98
30.94
18.83
19.36
17.62
15.78
19.77
22.03
22.17
22.61
16.33
15.42
15.98
11.87
15.34
16.18
16.68
15.85
17.78
19.50
21.87
19.20
18.64
20.40
21.63
23.78
18.28
17.55
20.16
21.13
18.80
19.42
22.04
24.19
25.15
26.45
24.39
20.66
19.85
17.47
26.73
27.86
27.50
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
O
N
C
C
O
C
C
C
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7606
7607
7608
7609
7610
7611
7612
7613
7614
7615
7616
7617
7618
7619
7620
7621
7622
7623
7624
7625
7626
7627
7628
7629
7630
7631
7632
7633
7634
7635
7636
7637
7638
7639
7640
7641
7642
7643
7644
7645
7646
7647
7648
7649
7650
7651
7652
7653
7654
7655
7656
7657
7658
7659
7660
7661
7662
7663
7664
7665
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
N
CA
C
O
CB
N
CA
C
ASN
ASN
ASN
ASN
ASN
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLY
GLY
GLY
GLY
ALA
ALA
ALA
ALA
ALA
ILE
ILE
ILE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
346
346
346
346
346
347
347
347
347
347
347
347
348
348
348
348
348
348
348
348
349
349
349
349
349
350
350
350
350
350
350
350
350
351
351
351
351
351
351
351
351
352
352
352
352
352
352
352
353
353
353
353
354
354
354
354
354
355
355
355
38.928
38.926
40.045
41.087
39.848
40.787
41.141
41.261
41.068
42.534
42.746
41.896
41.562
41.806
40.569
40.714
42.923
44.368
45.254
44.631
39.376
38.308
37.739
37.255
37.171
37.814
37.328
35.818
35.190
37.686
37.364
38.067
37.732
35.180
33.740
33.359
33.834
33.301
33.857
31.789
33.196
32.505
32.267
30.796
30.170
32.899
32.388
34.389
30.304
28.892
28.496
29.362
27.211
26.782
25.577
24.437
26.381
25.864
24.825
25.024
15.277
12.770
12.160
12.756
10.902
15.907
16.981
16.444
17.182
17.409
16.894
15.613
15.148
14.517
13.777
13.069
13.472
13.902
13.032
15.091
13.840
13.016
13.460
14.595
12.887
12.635
13.040
13.148
12.254
12.019
12.403
13.690
11.298
14.134
14.255
14.483
15.434
15.430
15.446
15.416
16.556
13.621
13.517
13.391
12.489
12.247
11.888
12.417
14.191
14.268
13.434
13.027
13.188
12.605
13.365
13.192
11.190
14.298
15.042
14.697
63.361
64.593
63.769
63.494
63.376
64.410
63.481
62.068
61.101
63.879
65.285
65.295
61.937
60.668
60.186
59.196
60.841
60.569
60.568
60.355
60.757
60.213
58.857
58.721
61.197
57.802
56.498
56.548
57.109
55.456
54.019
53.651
53.060
55.920
55.967
54.527
53.912
56.808
58.188
56.826
58.998
53.979
52.544
52.311
52.878
52.016
50.643
51.943
51.384
51.151
49.958
49.186
49.764
48.539
48.038
48.490
48.790
47.137
46.456
44.996
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
30.18
27.88
31.58
32.41
35.58
26.81
23.62
21.28
23.06
25.65
27.81
28.82
18.24
16.20
14.37
12.77
21.90
28.08
30.45
30.73
11.18
13.72
15.25
16.53
10.72
13.62
11.69
12.80
16.76
14.69
15.91
14.80
14.43
10.01
6.86
11.89
11.52
5.01
3.29
3.12
2.79
15.89
17.30
19.22
20.79
18.17
20.44
21.06
20.15
20.38
18.82
21.19
16.07
16.45
17.26
15.43
16.21
19.09
20.59
20.44
O
C
C
O
N
N
C
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
N
C
C
O
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7666
7667
7668
7669
7670
7671
7672
7673
7674
7675
7676
7677
7678
7679
7680
7681
7682
7683
7684
7685
7686
7687
7688
7689
7690
7691
7692
7693
7694
7695
7696
7697
7698
7699
7700
7701
7702
7703
7704
7705
7706
7707
7708
7709
7710
7711
7712
7713
7714
7715
7716
7717
7718
7719
7720
7721
7722
7723
7724
7725
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
OG
N
CA
C
O
N
CA
C
O
CB
CG
CD1
CD2
ILE
ILE
ILE
ILE
ILE
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
SER
SER
SER
SER
SER
SER
GLY
GLY
GLY
GLY
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
355
355
355
355
355
356
356
356
356
356
356
356
356
356
356
356
356
356
356
357
357
357
357
357
357
357
357
357
357
358
358
358
358
358
358
358
358
359
359
359
359
359
360
360
360
360
360
360
361
361
361
361
362
362
362
362
362
362
362
362
26.150
24.974
24.829
23.878
25.817
23.924
23.965
23.171
22.127
23.430
23.977
23.067
25.268
23.773
25.058
26.503
25.984
27.460
27.202
23.650
23.337
24.450
25.223
21.937
21.537
21.962
20.556
21.293
20.453
24.679
25.829
25.741
24.738
25.766
26.673
27.387
26.677
26.764
26.706
27.545
27.980
27.158
27.818
28.656
28.234
29.096
28.657
27.321
26.931
26.423
26.732
26.190
27.534
28.058
29.596
30.332
27.477
25.967
25.420
25.047
14.574
16.580
17.125
17.254
16.745
14.550
14.287
15.372
15.148
12.911
11.776
11.100
11.282
10.161
10.207
11.441
9.223
10.474
9.369
16.586
17.843
18.754
18.345
18.413
18.745
19.740
18.085
19.710
18.713
19.936
20.749
21.000
21.485
22.057
23.202
23.140
24.207
20.663
20.790
21.942
21.868
19.474
23.041
24.135
24.689
25.032
25.287
25.609
24.654
25.185
24.270
24.470
23.230
22.467
22.415
21.885
21.058
20.922
20.918
20.635
44.529
46.651
48.084
45.870
49.212
44.263
42.835
42.087
41.448
42.472
43.312
44.039
43.434
44.623
44.273
42.875
44.506
43.105
43.896
42.349
41.696
42.194
43.061
41.917
43.349
44.125
44.046
45.250
45.185
41.656
42.038
43.543
44.038
41.238
41.659
42.651
40.968
44.300
45.740
46.319
47.478
46.335
45.586
46.097
47.453
48.268
45.128
44.800
47.776
49.020
50.183
51.267
50.003
51.115
50.984
51.850
51.110
51.287
52.530
50.304
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.84
21.75
24.99
21.58
25.76
21.85
22.25
22.47
25.54
23.43
26.61
26.87
26.03
26.88
25.42
25.76
22.20
24.71
24.85
20.33
19.10
17.63
19.22
20.40
26.74
29.36
27.95
24.45
25.42
18.10
17.32
16.08
17.20
15.28
15.72
17.01
15.72
16.76
16.59
17.12
16.35
17.53
16.41
15.20
15.37
16.54
13.42
12.68
14.13
12.55
15.57
17.63
14.89
14.40
15.78
16.74
13.46
14.80
16.61
13.00
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
O
O
N
C
C
O
C
N
C
C
O
C
O
N
C
C
O
N
C
C
O
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7726
7727
7728
7729
7730
7731
7732
7733
7734
7735
7736
7737
7738
7739
7740
7741
7742
7743
7744
7745
7746
7747
7748
7749
7750
7751
7752
7753
7754
7755
7756
7757
7758
7759
7760
7761
7762
7763
7764
7765
7766
7767
7768
7769
7770
7771
7772
7773
7774
7775
7776
7777
7778
7779
7780
7781
7782
7783
7784
7785
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
TRP
TRP
TRP
TRP
TRP
TRP
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
MET
MET
MET
MET
MET
MET
MET
MET
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ASP
ASP
ASP
ASP
ASP
ASP
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
362
362
362
362
362
362
363
363
363
363
363
363
363
363
364
364
364
364
364
364
364
364
365
365
365
365
366
366
366
366
366
366
366
366
367
367
367
367
367
367
367
367
367
368
368
368
368
368
368
368
368
368
368
368
369
369
369
369
369
369
24.160
23.906
24.949
22.679
23.707
22.580
30.151
31.574
32.414
33.538
31.780
31.449
31.229
32.561
31.818
32.460
33.527
34.372
31.430
30.109
30.338
30.149
33.608
34.598
33.989
34.668
32.683
32.014
31.246
30.700
31.086
29.960
29.876
29.137
30.966
30.263
30.852
31.144
28.943
28.184
27.015
26.011
27.105
31.234
31.834
33.114
33.309
31.152
29.673
28.951
29.048
27.585
27.686
26.951
33.959
35.170
35.023
35.879
36.372
36.455
20.604
20.422
20.916
20.498
20.994
20.794
23.008
22.901
24.144
24.328
22.302
20.865
20.361
20.102
25.026
26.212
25.968
26.828
27.165
27.321
27.751
29.508
24.906
24.890
24.999
24.831
25.259
25.227
23.938
23.686
26.406
26.575
25.835
27.472
23.284
22.014
20.651
19.906
22.252
23.222
23.838
23.181
25.106
20.240
18.927
19.247
20.386
18.092
17.905
17.727
17.925
17.633
17.808
17.681
18.235
18.387
18.035
18.454
17.625
17.693
52.322
51.022
48.959
50.435
48.351
49.093
49.917
49.656
49.915
49.461
48.304
48.307
46.920
48.968
50.707
51.253
52.308
52.469
51.856
51.092
49.361
49.585
53.094
54.166
55.555
56.568
55.643
56.921
57.021
58.099
57.109
56.094
55.122
56.264
55.860
55.865
55.492
56.416
55.208
56.067
55.375
55.146
55.050
54.281
54.107
53.404
52.969
53.095
53.215
52.053
54.428
52.094
54.442
53.290
53.210
52.405
50.923
50.141
52.924
54.409
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.73
12.63
14.25
12.05
12.27
10.04
16.94
17.41
18.77
17.64
15.93
13.42
17.83
12.17
19.84
20.04
19.60
20.81
22.42
26.01
23.85
25.41
20.54
19.22
20.13
21.56
18.55
17.23
17.74
18.76
17.77
20.11
18.64
21.86
15.54
12.19
14.33
17.24
9.09
2.08
2.01
2.00
3.17
13.11
12.69
13.94
17.18
15.24
18.10
19.00
18.27
14.37
19.47
16.43
13.36
15.04
14.93
14.52
13.44
12.41
N
C
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
S
C
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7786
7787
7788
7789
7790
7791
7792
7793
7794
7795
7796
7797
7798
7799
7800
7801
7802
7803
7804
7805
7806
7807
7808
7809
7810
7811
7812
7813
7814
7815
7816
7817
7818
7819
7820
7821
7822
7823
7824
7825
7826
7827
7828
7829
7830
7831
7832
7833
7834
7835
7836
7837
7838
7839
7840
7841
7842
7843
7844
7845
OD1
OD2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
ASP
ASP
SER
SER
SER
SER
SER
SER
VAL
VAL
VAL
VAL
VAL
VAL
VAL
MET
MET
MET
MET
MET
MET
MET
MET
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
369
369
370
370
370
370
370
370
371
371
371
371
371
371
371
372
372
372
372
372
372
372
372
373
373
373
373
373
373
373
373
374
374
374
374
374
374
374
374
374
374
374
374
375
375
375
375
375
375
375
375
376
376
376
376
376
376
376
376
376
36.828
36.104
34.104
33.957
32.660
31.994
35.009
34.878
32.221
31.134
31.622
32.824
30.020
29.457
30.488
30.737
31.093
31.099
30.097
30.023
29.963
31.492
30.867
32.147
32.179
31.388
31.992
33.635
33.759
32.766
34.964
30.066
29.318
29.641
29.444
27.817
27.318
26.689
27.430
26.098
26.850
26.186
25.623
30.204
30.567
31.617
31.355
31.111
30.267
28.801
30.434
32.757
33.786
33.145
33.399
34.795
36.006
35.964
37.175
37.092
18.713
16.695
17.169
16.861
16.142
15.747
15.962
14.864
16.023
15.130
13.958
13.802
15.870
16.806
16.659
13.045
12.011
12.645
13.222
10.913
10.193
9.277
7.624
12.531
13.290
12.509
11.851
13.460
14.373
14.809
14.715
12.649
11.971
12.458
11.729
12.063
13.488
13.974
14.261
15.222
15.509
15.966
17.209
13.664
14.188
13.225
12.600
15.619
16.876
16.704
17.377
13.064
12.079
10.731
10.227
11.889
11.062
9.683
11.696
8.948
54.971
54.994
50.507
49.107
48.906
49.862
48.639
49.473
47.674
47.350
46.550
46.335
46.674
47.724
45.487
46.216
45.262
43.872
43.442
45.314
46.606
46.755
46.679
43.080
41.849
40.828
39.980
41.348
40.115
39.529
39.670
40.760
39.686
38.279
37.312
39.821
39.780
38.650
40.914
38.672
40.949
39.831
39.891
38.148
36.847
36.345
35.331
36.866
37.143
36.757
38.567
37.026
36.674
36.310
35.199
37.790
37.399
37.438
37.082
37.183
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
10.62
15.28
14.95
17.98
20.35
23.18
18.08
18.99
21.43
19.50
17.45
16.92
19.97
22.85
18.12
16.64
18.07
18.40
19.75
16.06
15.52
20.45
13.83
17.03
19.36
18.53
20.72
21.13
21.61
22.01
21.72
20.52
23.16
23.55
22.92
24.28
27.69
28.18
30.55
28.67
31.61
29.95
32.31
24.58
24.41
23.42
22.27
24.60
23.09
22.25
23.63
23.89
22.75
25.15
29.23
18.97
15.67
15.83
15.03
11.24
O
O
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
S
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7846
7847
7848
7849
7850
7851
7852
7853
7854
7855
7856
7857
7858
7859
7860
7861
7862
7863
7864
7865
7866
7867
7868
7869
7870
7871
7872
7873
7874
7875
7876
7877
7878
7879
7880
7881
7882
7883
7884
7885
7886
7887
7888
7889
7890
7891
7892
7893
7894
7895
7896
7897
7898
7899
7900
7901
7902
7903
7904
7905
CE2
CZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
PHE
PHE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
SER
SER
SER
SER
SER
SER
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
376
376
377
377
377
377
377
377
377
377
377
377
377
378
378
378
378
378
378
378
378
378
379
379
379
379
379
379
380
380
380
380
380
380
380
381
381
381
381
381
381
381
381
382
382
382
382
382
382
382
382
382
382
382
383
383
383
383
383
383
38.297
38.263
32.258
31.560
30.922
31.171
30.587
29.106
28.467
29.120
28.393
27.055
29.040
30.137
29.664
30.650
30.622
28.312
28.099
26.702
26.564
25.763
31.626
32.512
33.458
33.730
33.308
32.501
33.983
34.702
33.781
34.201
35.555
36.486
34.727
32.548
31.668
31.538
31.673
30.325
30.419
29.078
29.904
31.352
31.279
32.575
32.613
30.643
29.190
28.757
27.524
27.290
28.266
26.041
33.675
34.879
35.377
35.546
35.919
37.192
10.945
9.581
10.220
9.011
9.087
8.163
8.585
8.577
7.225
6.141
5.143
5.209
4.008
10.104
10.153
10.608
10.088
10.824
12.164
12.779
13.607
12.447
11.486
12.023
10.929
10.831
13.193
14.250
10.061
8.897
7.878
7.235
8.258
9.329
7.711
7.645
6.672
7.020
6.132
6.454
5.025
6.627
4.904
8.297
8.669
8.538
7.734
10.002
9.875
11.281
11.323
12.293
13.142
12.436
9.130
9.230
7.797
7.308
10.091
10.410
36.859
36.908
37.165
36.824
35.435
34.654
37.921
37.529
37.723
37.008
36.479
36.271
36.225
35.064
33.694
32.583
31.455
33.583
34.261
34.048
33.135
34.799
32.854
31.841
31.355
30.149
32.375
32.854
32.231
31.747
31.096
30.127
32.782
33.252
33.916
31.578
30.930
29.482
28.651
31.605
32.017
30.799
33.453
29.172
27.791
27.023
26.092
27.636
28.109
28.432
29.170
30.056
30.409
30.549
27.494
26.687
26.568
25.452
27.344
26.549
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
13.23
10.51
25.10
26.10
24.94
26.36
28.43
33.04
37.31
38.59
41.31
39.68
43.79
21.23
19.15
19.36
18.85
21.49
27.19
30.50
28.84
28.35
20.08
18.60
21.07
22.05
17.60
19.67
20.41
19.59
20.10
21.54
17.00
19.40
18.72
19.97
18.56
18.51
21.37
17.21
17.89
17.82
21.42
20.05
22.38
22.85
20.04
23.54
23.81
25.57
28.87
29.98
30.68
26.91
23.37
21.87
22.99
26.86
20.07
20.19
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7906
7907
7908
7909
7910
7911
7912
7913
7914
7915
7916
7917
7918
7919
7920
7921
7922
7923
7924
7925
7926
7927
7928
7929
7930
7931
7932
7933
7934
7935
7936
7937
7938
7939
7940
7941
7942
7943
7944
7945
7946
7947
7948
7949
7950
7951
7952
7953
7954
7955
7956
7957
7958
7959
7960
7961
7962
7963
7964
7965
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ALA
ALA
ALA
ALA
ALA
THR
THR
THR
THR
THR
THR
THR
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ALA
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
383
383
383
383
383
384
384
384
384
384
384
384
384
384
384
384
385
385
385
385
385
386
386
386
386
386
386
386
387
387
387
387
388
388
388
388
388
388
388
388
388
389
389
389
389
389
389
389
389
390
390
390
390
390
390
390
390
390
390
391
37.146
38.429
38.302
39.581
39.517
35.525
36.223
35.255
35.542
36.979
38.063
38.093
39.033
39.067
40.002
40.014
34.123
33.366
32.456
32.420
32.483
31.671
30.654
31.237
30.665
29.395
29.795
28.620
32.306
32.692
31.731
32.020
30.612
29.736
30.190
29.365
28.299
28.076
26.748
26.716
25.752
31.433
31.957
33.436
34.159
31.770
32.661
30.337
32.697
33.932
35.315
36.199
35.755
35.437
34.782
35.351
33.426
34.393
33.248
37.492
10.923
10.308
11.359
10.742
11.288
7.056
5.801
4.659
3.908
5.575
6.624
7.266
6.954
8.208
7.903
8.540
4.458
3.237
3.215
2.294
3.025
4.274
4.363
4.938
4.638
5.179
6.510
4.646
5.731
6.291
7.418
8.073
7.718
8.817
10.276
11.187
8.602
8.741
8.146
6.971
8.888
10.560
11.932
11.895
10.975
12.809
12.481
12.919
13.614
12.866
12.914
13.691
14.287
13.544
14.917
16.109
15.104
17.005
16.390
13.741
25.273
27.153
24.664
26.524
25.277
27.660
27.600
27.181
26.236
28.913
29.219
30.434
28.285
30.694
28.556
29.760
27.858
27.676
26.469
25.649
28.860
26.385
25.368
24.091
23.045
25.740
25.929
26.923
24.024
22.736
22.339
21.339
23.038
22.663
22.860
22.652
23.076
24.538
25.011
25.430
24.970
23.327
23.411
23.004
23.349
24.745
25.950
25.181
27.024
22.280
21.853
22.815
23.796
20.432
20.267
20.340
20.090
20.235
20.093
22.548
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
20.43
22.68
18.40
21.97
16.89
23.42
22.81
21.51
20.94
23.06
21.50
20.64
22.05
21.51
19.63
18.94
20.19
21.36
22.29
22.70
24.07
23.39
24.46
24.33
28.53
25.88
25.14
23.94
23.73
20.99
22.88
23.75
21.89
20.42
20.35
19.83
21.22
28.76
34.05
30.75
36.58
20.36
18.86
16.50
16.58
18.70
20.17
18.48
18.33
15.62
18.49
18.64
18.05
22.01
21.78
21.31
24.18
24.51
25.26
17.02
C
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
C
O
C
N
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
7966
7967
7968
7969
7970
7971
7972
7973
7974
7975
7976
7977
7978
7979
7980
7981
7982
7983
7984
7985
7986
7987
7988
7989
7990
7991
7992
7993
7994
7995
7996
7997
7998
7999
8000
8001
8002
8003
8004
8005
8006
8007
8008
8009
8010
8011
8012
8013
8014
8015
8016
8017
8018
8019
8020
8021
8022
8023
8024
8025
CA
C
O
CB
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ALA
ALA
ALA
ALA
ALA
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LEU
LEU
LEU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
391
391
391
391
392
392
392
392
392
392
392
392
392
393
393
393
393
393
393
393
393
393
393
393
394
394
394
394
394
394
394
394
394
394
394
395
395
395
395
395
395
395
395
396
396
396
396
396
397
397
397
397
397
397
397
397
397
398
398
398
38.446
38.080
38.312
39.771
37.480
37.175
35.984
35.858
37.027
38.299
38.556
39.424
37.943
35.108
34.009
34.480
34.035
32.738
31.653
30.300
29.305
28.825
29.207
27.970
35.370
35.903
36.561
36.126
36.897
37.192
38.496
36.172
38.791
36.471
37.779
37.544
38.183
37.135
37.263
39.000
39.935
39.964
40.658
36.086
35.070
34.275
34.029
34.089
33.884
33.079
34.026
33.676
32.506
31.505
30.651
31.044
29.565
35.261
36.236
36.457
14.460
15.874
16.288
14.559
16.638
18.011
18.144
19.151
18.838
18.857
20.068
19.914
21.148
17.163
17.313
16.759
17.252
16.717
17.096
16.668
16.590
17.676
18.920
17.469
15.739
15.236
16.439
16.845
14.145
13.390
13.180
12.829
12.365
12.027
11.795
17.068
18.297
19.281
19.794
18.980
20.061
20.304
20.668
19.579
20.508
20.084
20.944
20.845
18.799
18.412
18.539
19.164
16.979
16.751
15.459
14.415
15.484
18.072
18.122
19.514
23.376
23.769
24.903
22.633
22.860
23.176
24.092
24.779
21.893
21.013
20.074
19.198
20.204
24.188
25.107
26.450
27.493
24.657
25.636
25.087
26.135
26.745
26.384
27.759
26.483
27.740
28.343
29.404
27.575
28.862
29.225
29.595
30.274
30.663
30.990
27.697
28.186
28.687
29.791
27.084
27.595
28.797
26.804
27.934
28.408
29.642
30.497
27.294
29.807
30.950
32.121
33.119
30.840
29.660
29.593
30.107
29.002
31.985
33.054
33.570
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
17.26
18.88
20.77
14.55
19.13
16.49
14.09
14.09
22.46
28.96
33.59
35.76
35.60
12.98
14.24
15.83
17.07
14.74
20.54
29.12
30.67
30.34
27.94
31.32
16.30
14.36
15.60
17.07
14.18
11.27
10.17
13.24
11.21
12.31
15.27
16.87
16.10
16.72
16.90
16.54
16.71
17.68
17.20
20.06
20.06
19.34
18.94
21.56
17.46
14.65
14.00
13.51
15.59
20.72
21.55
22.55
22.55
12.86
11.42
13.91
C
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8026
8027
8028
8029
8030
8031
8032
8033
8034
8035
8036
8037
8038
8039
8040
8041
8042
8043
8044
8045
8046
8047
8048
8049
8050
8051
8052
8053
8054
8055
8056
8057
8058
8059
8060
8061
8062
8063
8064
8065
8066
8067
8068
8069
8070
8071
8072
8073
8074
8075
8076
8077
8078
8079
8080
8081
8082
8083
8084
8085
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ALA
ALA
ALA
ALA
ALA
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
MET
MET
MET
MET
MET
MET
MET
MET
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TYR
TYR
TYR
TYR
TYR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
398
398
398
398
398
399
399
399
399
399
399
399
400
400
400
400
400
400
400
400
400
400
400
401
401
401
401
401
402
402
402
402
402
402
402
402
402
402
402
403
403
403
403
403
403
403
403
404
404
404
404
404
404
404
404
405
405
405
405
405
36.263
37.542
37.942
36.769
39.034
36.779
37.002
35.728
35.818
37.447
38.759
37.401
34.540
33.319
33.067
32.385
32.075
30.798
29.586
29.468
28.699
28.444
28.067
33.600
33.346
34.415
34.110
33.354
35.646
36.717
36.928
37.934
38.055
38.766
40.258
40.800
41.091
41.234
41.347
35.970
35.962
34.706
34.399
36.008
37.322
38.314
39.916
33.930
32.683
32.690
31.785
32.141
30.733
30.378
30.532
33.749
33.894
35.254
36.084
33.889
19.775
17.560
16.114
15.142
15.749
20.442
21.833
22.416
23.073
22.626
22.166
24.119
22.202
22.801
22.247
22.910
22.544
23.361
22.465
21.985
20.924
19.902
20.947
21.069
20.540
20.874
20.980
19.056
21.145
21.394
22.848
23.229
20.738
21.323
21.048
21.492
22.773
23.165
23.651
23.691
25.120
25.491
26.635
25.801
25.635
27.086
26.405
24.462
24.545
24.862
25.467
23.134
22.911
23.786
21.437
24.419
24.485
25.060
25.093
23.044
34.752
32.569
32.793
32.810
31.809
32.687
33.055
33.582
34.591
31.870
31.568
32.123
33.028
33.586
34.989
35.771
32.696
32.999
33.194
34.577
34.941
34.094
36.137
35.366
36.686
37.688
38.884
36.566
37.233
38.176
38.524
39.132
37.798
36.630
36.570
35.283
35.022
33.774
35.976
38.138
38.424
39.233
39.565
37.086
36.388
36.742
36.980
39.517
40.235
41.747
42.340
40.052
39.610
38.414
39.285
42.407
43.846
44.157
43.257
44.369
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.71
9.57
9.00
5.12
6.86
16.30
15.03
15.46
15.60
17.02
16.47
22.03
18.63
21.27
19.94
20.42
22.22
26.63
29.21
33.28
34.56
35.70
32.59
19.78
18.62
19.30
19.96
19.99
17.49
18.15
19.05
25.73
16.73
20.82
20.41
20.80
19.85
19.58
18.30
17.39
13.81
13.34
13.48
11.49
9.27
18.99
14.64
13.32
13.19
11.14
7.07
14.08
15.35
15.31
19.11
10.14
9.25
7.19
8.84
9.19
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8086
8087
8088
8089
8090
8091
8092
8093
8094
8095
8096
8097
8098
8099
8100
8101
8102
8103
8104
8105
8106
8107
8108
8109
8110
8111
8112
8113
8114
8115
8116
8117
8118
8119
8120
8121
8122
8123
8124
8125
8126
8127
8128
8129
8130
8131
8132
8133
8134
8135
8136
8137
8138
8139
8140
8141
8142
8143
8144
8145
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
TYR
TYR
TYR
TYR
TYR
TYR
TYR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
ALA
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
LEU
LEU
LEU
LEU
LEU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
405
405
405
405
405
405
405
406
406
406
406
406
406
406
407
407
407
407
407
407
407
407
407
408
408
408
408
408
408
408
408
408
409
409
409
409
409
410
410
410
410
410
411
411
411
411
411
411
411
411
411
412
412
412
412
413
413
413
413
413
32.705
32.888
31.444
31.774
30.336
30.510
29.388
35.577
36.880
37.969
37.628
36.703
35.272
34.675
39.265
40.241
40.370
40.542
41.609
42.250
43.236
44.399
42.830
40.224
40.381
39.308
39.586
40.434
41.478
40.840
39.747
41.530
38.102
37.032
37.207
36.701
35.737
37.892
38.154
39.278
39.150
38.472
40.368
41.394
41.057
41.884
42.823
43.315
44.873
45.530
45.489
39.878
39.501
38.191
37.808
37.457
36.206
36.370
37.414
35.766
22.222
20.995
22.739
20.290
22.043
20.804
20.058
25.516
26.043
24.994
23.805
26.368
26.783
25.640
25.293
24.249
23.166
21.979
24.840
25.531
26.612
26.440
27.630
23.522
22.541
21.510
20.352
23.166
24.260
25.633
25.808
26.615
21.898
20.938
20.002
18.868
21.648
20.516
19.792
18.787
17.787
20.762
18.920
17.859
16.667
15.771
18.375
18.489
18.499
19.507
17.345
16.594
15.502
14.871
13.869
15.371
14.776
13.289
12.961
15.386
43.921
43.361
44.062
42.989
43.676
43.175
42.910
45.363
45.710
45.471
45.401
47.148
47.223
46.478
45.325
45.051
46.105
45.811
44.800
45.988
45.646
45.978
45.099
47.371
48.407
48.306
48.532
49.736
49.751
49.662
49.105
50.254
47.950
47.828
46.634
46.602
47.659
45.589
44.342
44.424
43.737
43.181
45.189
45.248
46.169
46.292
45.564
47.013
47.128
47.486
46.809
46.811
47.666
47.226
47.824
46.213
45.694
45.376
44.818
44.346
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
7.32
9.19
10.91
12.29
11.71
12.13
10.17
4.73
5.96
9.29
10.70
5.92
3.39
3.58
12.22
11.34
13.71
16.52
11.91
12.67
15.15
12.19
9.19
12.62
12.26
10.50
11.40
15.42
13.27
14.67
14.13
17.28
7.68
10.53
11.53
9.81
11.54
15.00
15.35
16.27
17.77
15.39
18.52
19.45
18.50
18.80
20.97
23.97
31.09
28.78
31.80
17.85
17.98
19.34
21.10
20.28
22.57
23.30
25.45
23.72
C
C
C
C
C
C
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
N
C
C
O
C
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8146
8147
8148
8149
8150
8151
8152
8153
8154
8155
8156
8157
8158
8159
8160
8161
8162
8163
8164
8165
8166
8167
8168
8169
8170
8171
8172
8173
8174
8175
8176
8177
8178
8179
8180
8181
8182
8183
8184
8185
8186
8187
8188
8189
8190
8191
8192
8193
8194
8195
8196
8197
8198
8199
8200
8201
8202
8203
8204
8205
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG
N
CA
C
O
CB
LEU
LEU
LEU
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
SER
SER
SER
SER
SER
SER
HIS
HIS
HIS
HIS
HIS
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
413
413
413
414
414
414
414
414
414
414
414
414
414
414
414
414
414
415
415
415
415
415
415
415
415
416
416
416
416
416
416
416
416
417
417
417
417
417
417
417
417
418
418
418
418
418
418
418
418
419
419
419
419
419
419
420
420
420
420
420
35.132
34.875
33.856
35.489
35.697
35.459
34.304
34.912
35.490
36.817
34.811
36.971
35.804
33.705
35.706
33.600
34.586
36.509
36.415
36.126
37.013
37.610
37.664
36.677
38.872
34.852
34.443
34.138
33.799
33.217
31.787
30.852
31.699
34.230
33.926
32.619
31.958
34.968
36.473
37.261
36.924
32.292
31.097
30.747
31.576
31.332
32.759
33.274
33.352
29.521
28.991
28.183
27.788
28.008
27.387
27.823
27.036
25.624
24.850
26.898
16.774
16.941
17.000
12.328
10.908
10.510
10.499
9.999
10.011
10.249
9.768
10.149
9.869
9.016
9.271
8.392
8.529
10.230
9.823
8.335
7.494
10.282
11.788
12.512
12.309
8.002
6.631
6.445
7.424
6.318
6.721
6.451
8.190
5.230
4.934
4.138
3.985
4.030
4.290
3.029
5.342
3.520
2.706
2.638
2.963
1.285
0.886
1.066
0.457
2.222
2.051
0.753
0.263
3.181
2.984
0.300
-0.885
-0.752
-1.732
-1.115
44.066
42.561
44.848
45.694
45.332
43.865
43.418
46.244
47.641
47.833
48.787
49.116
49.716
49.047
50.943
50.270
51.221
43.074
41.673
41.494
41.376
40.868
40.764
40.808
40.659
41.560
41.418
39.938
39.279
42.336
41.996
43.139
41.657
39.397
37.999
38.025
36.992
37.360
37.454
37.259
36.482
39.186
39.422
40.885
41.734
39.033
39.269
40.372
38.296
41.160
42.504
42.500
41.437
42.863
44.146
43.698
43.902
43.314
43.337
45.377
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
25.51
23.71
21.27
22.84
19.76
18.56
19.81
18.48
20.50
22.90
21.80
22.92
22.76
22.79
22.80
21.75
22.07
16.75
15.49
16.40
14.97
12.75
17.33
17.94
18.88
16.54
18.88
21.15
22.83
15.47
14.12
11.66
13.70
23.78
23.67
26.25
28.36
21.98
22.31
21.24
25.25
25.74
25.39
25.74
25.80
24.93
26.39
27.75
27.73
27.97
29.43
29.32
29.78
29.39
33.59
26.89
25.74
26.78
27.22
27.34
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8206
8207
8208
8209
8210
8211
8212
8213
8214
8215
8216
8217
8218
8219
8220
8221
8222
8223
8224
8225
8226
8227
8228
8229
8230
8231
8232
8233
8234
8235
8236
8237
8238
8239
8240
8241
8242
8243
8244
8245
8246
8247
8248
8249
8250
8251
8252
8253
8254
8255
8256
8257
8258
8259
8260
8261
8262
8263
8264
8265
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD1
CD2
N
HIS
HIS
HIS
HIS
HIS
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
THR
THR
THR
THR
THR
THR
THR
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
420
420
420
420
420
421
421
421
421
421
421
421
421
422
422
422
422
422
422
422
423
423
423
423
423
423
423
423
423
424
424
424
424
424
424
424
424
424
424
424
425
425
425
425
425
425
425
425
425
425
425
426
426
426
426
426
426
426
426
427
26.316
26.972
24.998
26.108
24.932
25.207
23.895
24.103
23.172
22.996
23.348
22.428
24.510
25.324
25.447
26.031
26.357
26.382
27.649
25.861
26.130
26.598
28.079
28.651
26.402
25.029
24.599
23.397
25.444
28.769
30.152
30.940
30.724
30.567
31.930
31.685
32.772
32.542
31.314
33.569
31.892
32.618
33.140
33.082
33.777
34.264
33.392
35.588
33.847
36.026
35.165
33.576
34.042
32.836
32.922
34.760
35.608
36.458
36.543
31.695
0.108
1.234
0.229
2.031
1.409
0.427
0.487
0.696
0.677
1.594
2.247
2.450
2.613
0.891
1.151
-0.143
-1.124
2.327
1.928
3.642
-0.051
-1.101
-1.311
-0.393
-0.543
0.149
1.483
1.681
2.325
-2.418
-2.455
-1.851
-2.277
-3.865
-3.894
-4.974
-5.040
-5.255
-5.359
-5.378
-0.953
-0.326
-1.253
-0.792
0.544
1.591
2.539
1.609
3.472
2.554
3.479
-2.512
-3.278
-3.478
-3.206
-4.570
-5.282
-4.339
-6.285
-3.887
46.072
46.392
46.474
46.990
47.046
42.836
42.223
40.712
39.889
42.746
44.079
44.878
44.294
40.256
38.847
38.317
39.014
38.580
39.100
39.170
37.007
36.143
36.520
37.117
34.710
34.333
35.030
35.221
35.388
36.270
36.680
35.552
34.427
36.860
37.445
38.413
39.345
40.632
41.119
41.443
35.770
34.670
33.599
32.467
35.158
34.170
33.669
33.785
32.751
32.880
32.351
33.772
32.605
31.708
30.509
32.939
31.876
31.062
32.515
32.273
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
29.66
29.63
29.39
31.53
30.68
25.62
26.91
27.89
30.53
25.79
27.24
25.58
27.13
25.02
24.10
23.68
21.28
25.60
23.36
27.28
22.75
23.51
21.80
20.61
28.66
30.63
30.78
30.14
32.96
21.15
20.79
20.99
24.24
17.66
18.99
19.43
19.09
19.09
19.08
20.14
22.73
23.94
23.96
25.96
21.19
19.51
18.27
19.06
18.53
17.98
16.72
24.24
24.47
24.42
26.44
24.23
23.01
25.27
25.10
24.63
C
N
C
C
N
N
C
C
O
C
C
O
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
C
N
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8266
8267
8268
8269
8270
8271
8272
8273
8274
8275
8276
8277
8278
8279
8280
8281
8282
8283
8284
8285
8286
8287
8288
8289
8290
8291
8292
8293
8294
8295
8296
8297
8298
8299
8300
8301
8302
8303
8304
8305
8306
8307
8308
8309
8310
8311
8312
8313
8314
8315
8316
8317
8318
8319
8320
8321
8322
8323
8324
8325
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
OG
N
CA
C
O
CB
SG
N
CA
C
O
N
CA
C
O
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
THR
THR
THR
THR
THR
THR
SER
SER
SER
SER
SER
SER
CYS
CYS
CYS
CYS
CYS
CYS
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
ALA
ALA
ALA
ALA
ALA
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
PHE
PHE
PHE
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
427
427
427
427
427
427
428
428
428
428
428
428
429
429
429
429
429
429
430
430
430
430
431
431
431
431
432
432
432
432
432
432
432
432
433
433
433
433
433
433
433
433
433
434
434
434
434
434
435
435
435
435
435
435
435
435
435
436
436
436
30.467
30.073
29.310
29.324
29.706
27.955
30.549
30.089
31.120
30.828
30.116
29.133
32.385
33.570
33.420
34.296
34.767
36.347
32.378
32.092
32.900
32.893
33.600
34.416
35.837
36.746
36.103
37.427
38.389
38.434
37.326
38.527
39.639
38.271
39.243
40.217
41.146
41.650
41.096
42.220
43.093
42.773
44.098
41.334
42.206
41.538
42.207
42.517
40.203
39.553
39.567
39.949
38.093
37.810
36.319
35.940
34.648
39.222
39.199
40.570
-4.028
-2.708
-2.779
-4.507
-5.789
-4.627
-1.498
-0.324
-0.195
0.005
0.939
0.941
-0.378
-0.385
-1.392
-1.523
-0.675
-0.005
-2.231
-3.222
-4.487
-5.377
-4.594
-5.759
-5.561
-6.355
-4.480
-4.312
-3.941
-2.770
-3.188
-3.042
-2.742
-3.254
-4.862
-4.510
-3.362
-2.599
-5.703
-5.450
-6.659
-7.815
-6.455
-3.132
-2.058
-0.689
0.314
-2.235
-0.629
0.668
0.996
2.116
0.678
0.698
0.729
0.370
-0.301
-0.021
0.075
0.556
31.506
30.805
29.844
32.429
32.917
31.792
31.133
30.388
29.274
28.091
31.258
32.306
29.675
28.837
27.699
26.847
29.728
29.151
27.769
26.759
26.957
26.101
28.090
28.386
27.879
28.169
27.173
26.658
27.772
28.191
25.674
24.780
25.210
23.497
28.226
29.269
28.785
29.624
29.636
30.643
31.062
30.730
31.762
27.465
27.040
27.251
27.546
25.570
27.206
27.336
28.801
29.154
26.858
25.377
25.299
23.879
23.875
29.611
31.061
31.544
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
23.73
24.32
27.45
21.64
20.83
24.55
22.81
23.92
25.41
24.01
23.65
22.52
27.79
27.94
29.30
29.56
27.61
26.09
30.15
32.83
32.51
34.37
32.30
29.37
28.95
31.94
26.11
22.19
20.43
19.55
19.64
20.67
21.17
21.77
21.26
24.08
24.64
21.92
27.05
32.58
37.64
37.90
37.33
25.14
24.10
23.32
21.91
22.36
23.45
24.84
23.92
24.80
23.87
20.09
21.69
25.00
26.41
24.26
24.14
25.38
C
C
O
C
O
C
N
C
C
O
C
O
N
C
C
O
C
S
N
C
C
O
N
C
C
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
N
C
C
O
C
C
C
C
N
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8326
8327
8328
8329
8330
8331
8332
8333
8334
8335
8336
8337
8338
8339
8340
8341
8342
8343
8344
8345
8346
8347
8348
8349
8350
8351
8352
8353
8354
8355
8356
8357
8358
8359
8360
8361
8362
8363
8364
8365
8366
8367
8368
8369
8370
8371
8372
8373
8374
8375
8376
8377
8378
8379
8380
8381
8382
8383
8384
8385
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLN
GLN
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
436
436
436
436
436
436
436
436
437
437
437
437
437
437
437
437
437
437
437
438
438
438
438
438
438
438
438
439
439
439
439
439
440
440
440
440
440
440
440
441
441
441
441
441
441
441
441
442
442
442
442
442
442
442
442
442
442
442
443
443
40.636
38.877
38.732
37.477
39.817
37.288
39.628
38.363
41.663
42.999
43.206
43.634
44.117
44.278
45.504
45.620
46.776
47.854
46.857
42.856
43.047
42.208
42.724
42.798
43.608
44.996
43.725
40.990
40.177
40.663
40.223
38.798
41.583
42.097
43.397
43.772
42.222
43.183
40.819
44.113
45.351
44.971
45.710
45.865
47.169
47.945
46.985
43.780
43.245
42.836
43.392
42.024
41.331
40.035
42.002
39.429
41.392
40.102
41.892
41.439
1.617
-1.267
-1.320
-1.161
-1.664
-1.465
-1.957
-1.872
-0.175
0.238
1.711
2.414
-0.576
-1.934
-2.663
-4.013
-4.685
-4.140
-5.892
2.243
3.666
4.511
5.490
4.025
5.203
5.273
5.229
4.137
4.931
4.833
5.589
4.356
3.911
3.758
4.547
5.107
2.271
1.922
1.814
4.669
5.420
6.853
7.619
5.300
5.905
4.973
7.306
7.206
8.536
8.757
9.671
8.735
10.096
10.160
11.259
11.390
12.482
12.544
7.974
8.138
32.166
31.631
33.131
33.682
33.914
35.010
35.245
35.785
31.296
31.702
31.438
32.345
31.071
31.758
31.226
31.767
31.727
31.173
32.264
30.259
30.020
30.957
31.479
28.572
28.088
28.696
26.569
31.320
32.208
33.665
34.554
32.187
33.927
35.253
35.309
36.343
35.564
36.693
35.927
34.196
34.155
34.419
35.027
32.780
32.473
31.556
31.900
33.940
34.115
35.566
36.185
33.193
33.306
33.782
32.948
33.904
33.085
33.562
36.131
37.510
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
27.01
22.34
20.05
18.05
19.10
20.06
21.55
23.72
25.16
24.39
24.50
27.13
24.50
26.79
27.88
27.07
27.34
30.40
28.42
25.88
25.13
23.81
25.33
22.59
23.68
25.06
26.83
21.94
21.65
20.30
20.72
24.35
15.96
13.78
16.07
18.17
12.10
9.59
8.33
16.76
15.10
15.70
15.96
14.00
16.69
18.81
18.66
17.24
18.08
19.30
18.65
21.40
23.62
22.55
22.04
22.86
20.50
23.50
17.73
14.95
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8386
8387
8388
8389
8390
8391
8392
8393
8394
8395
8396
8397
8398
8399
8400
8401
8402
8403
8404
8405
8406
8407
8408
8409
8410
8411
8412
8413
8414
8415
8416
8417
8418
8419
8420
8421
8422
8423
8424
8425
8426
8427
8428
8429
8430
8431
8432
8433
8434
8435
8436
8437
8438
8439
8440
8441
8442
8443
8444
8445
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
GLN
GLN
GLN
GLN
GLN
GLN
GLN
MET
MET
MET
MET
MET
MET
MET
MET
THR
THR
THR
THR
THR
THR
THR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLY
GLY
GLY
GLY
THR
THR
THR
THR
THR
THR
THR
PRO
PRO
PRO
PRO
PRO
PRO
PRO
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
443
443
443
443
443
443
443
444
444
444
444
444
444
444
444
445
445
445
445
445
445
445
446
446
446
446
446
446
446
446
446
446
446
446
447
447
447
447
447
447
447
447
448
448
448
448
449
449
449
449
449
449
449
450
450
450
450
450
450
450
42.608
42.562
40.539
39.845
39.270
39.935
38.054
43.671
44.842
45.717
46.598
45.657
44.941
44.297
43.064
45.592
46.341
45.409
45.898
47.258
46.430
48.227
44.110
43.271
43.113
43.305
41.934
41.264
41.959
39.965
41.374
39.375
40.102
39.542
42.682
42.517
41.260
40.201
42.184
41.992
43.317
41.479
41.392
40.303
40.895
42.107
40.087
40.521
40.020
38.833
39.975
40.363
40.537
40.821
40.428
39.526
39.935
41.706
42.668
42.254
8.252
9.093
6.985
6.912
5.522
4.535
5.307
7.468
7.480
8.681
8.902
6.168
4.907
4.982
3.710
9.436
10.667
11.854
12.953
10.816
10.814
9.678
11.746
12.931
13.578
12.933
12.774
14.062
14.976
14.316
16.170
15.496
16.419
17.648
14.849
15.620
15.052
15.019
17.038
18.126
18.431
19.378
14.623
14.058
12.868
12.686
12.070
10.883
9.648
9.589
10.888
12.142
9.757
8.668
7.468
6.550
6.125
6.767
7.898
8.755
38.450
39.319
37.905
39.250
39.497
39.224
39.972
38.253
39.116
38.911
39.725
39.110
39.587
41.285
41.178
37.842
37.719
37.879
38.117
36.497
35.371
36.362
37.637
37.761
39.159
40.181
36.977
36.455
35.680
36.822
35.349
36.481
35.786
35.568
39.217
40.433
41.046
40.392
40.013
41.044
41.702
40.402
42.303
43.074
43.786
43.688
44.513
45.258
44.516
44.226
46.721
47.270
47.595
44.144
43.449
44.226
45.300
43.204
43.047
44.216
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.32
18.96
9.85
7.50
8.26
9.73
6.18
16.96
15.21
16.91
19.81
13.71
14.33
17.70
15.81
15.73
15.34
14.13
17.01
16.29
22.60
18.79
13.39
16.74
17.98
18.19
16.99
13.56
10.18
11.06
6.94
7.96
6.15
13.13
19.51
18.88
22.08
23.91
15.62
16.86
18.14
14.09
21.94
18.43
18.01
15.08
16.95
15.84
13.46
11.91
19.86
20.59
17.35
10.11
9.64
11.19
15.05
7.98
11.39
9.29
C
O
C
C
C
O
N
N
C
C
O
C
C
S
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8446
8447
8448
8449
8450
8451
8452
8453
8454
8455
8456
8457
8458
8459
8460
8461
8462
8463
8464
8465
8466
8467
8468
8469
8470
8471
8472
8473
8474
8475
8476
8477
8478
8479
8480
8481
8482
8483
8484
8485
8486
8487
8488
8489
8490
8491
8492
8493
8494
8495
8496
8497
8498
8499
8500
8501
8502
8503
8504
8505
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
GLY
GLY
GLY
GLY
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
451
451
451
451
451
451
451
451
452
452
452
452
452
452
452
452
453
453
453
453
453
453
453
453
453
453
453
453
454
454
454
454
454
454
454
454
454
454
454
454
455
455
455
455
456
456
456
456
456
456
456
456
457
457
457
457
457
457
457
457
38.283
37.501
37.504
36.915
36.093
35.278
35.956
33.891
38.135
38.197
36.947
36.584
39.475
40.766
39.430
42.128
36.247
35.096
35.646
36.742
34.080
32.712
32.183
31.993
30.979
30.790
30.334
29.284
35.001
35.670
35.655
34.608
35.142
33.759
33.612
32.653
32.374
31.393
31.272
30.047
36.791
36.755
37.268
37.813
37.233
37.719
39.262
39.796
37.219
35.687
35.248
34.923
40.024
41.474
41.758
42.869
42.195
41.759
40.573
39.444
6.249
5.271
3.980
3.919
5.742
4.787
4.597
5.295
2.935
1.639
0.879
1.003
0.917
1.610
-0.472
0.913
0.081
-0.620
-1.969
-2.319
-0.810
-1.354
-1.004
-2.188
-1.514
-2.709
-2.413
-3.107
-2.828
-4.084
-5.009
-5.451
-4.747
-5.341
-6.681
-4.529
-7.218
-5.063
-6.401
-6.901
-5.315
-6.246
-5.674
-6.454
-4.371
-3.947
-4.104
-3.858
-2.567
-2.395
-1.325
-3.293
-4.549
-4.688
-6.052
-6.349
-4.785
-3.969
-4.572
-4.202
43.854
44.597
43.772
42.667
44.926
45.801
47.103
46.022
44.341
43.675
44.114
45.277
44.116
43.659
43.542
43.956
43.332
43.879
44.310
43.854
42.767
43.185
44.401
42.346
44.812
42.756
44.016
44.567
45.100
45.430
44.235
43.792
46.711
46.602
46.373
46.664
46.111
46.430
46.102
45.693
43.650
42.532
41.204
40.396
40.923
39.625
39.376
38.272
39.320
39.265
38.827
39.655
40.396
40.275
39.664
39.186
41.627
42.799
43.517
43.168
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
13.51
14.81
15.83
14.40
17.87
17.72
18.40
19.54
16.13
14.18
13.41
15.07
9.46
13.89
13.07
9.71
14.40
18.52
20.21
24.01
18.44
20.88
22.86
20.87
21.90
19.05
20.96
22.13
21.14
20.54
20.35
20.08
19.13
18.30
19.10
22.60
22.42
26.53
25.31
26.36
20.42
23.19
24.84
27.20
23.77
25.98
25.24
23.75
29.29
31.92
31.34
34.27
24.96
24.70
24.24
22.48
24.17
23.82
25.29
21.45
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8506
8507
8508
8509
8510
8511
8512
8513
8514
8515
8516
8517
8518
8519
8520
8521
8522
8523
8524
8525
8526
8527
8528
8529
8530
8531
8532
8533
8534
8535
8536
8537
8538
8539
8540
8541
8542
8543
8544
8545
8546
8547
8548
8549
8550
8551
8552
8553
8554
8555
8556
8557
8558
8559
8560
8561
8562
8563
8564
8565
OE2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
N
CA
C
O
N
CA
C
O
CB
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
N
CA
C
GLU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
GLY
GLY
GLY
GLY
MET
MET
MET
MET
MET
MET
MET
MET
ALA
ALA
ALA
ALA
ALA
GLY
GLY
GLY
GLY
ALA
ALA
ALA
ALA
ALA
THR
THR
THR
THR
THR
THR
THR
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PRO
PRO
PRO
PRO
PRO
PRO
PRO
ASP
ASP
ASP
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
457
458
458
458
458
458
458
458
458
459
459
459
459
460
460
460
460
460
460
460
460
461
461
461
461
461
462
462
462
462
463
463
463
463
463
464
464
464
464
464
464
464
465
465
465
465
465
465
465
465
466
466
466
466
466
466
466
467
467
467
40.795
40.759
40.808
39.979
39.769
40.780
39.707
42.180
38.368
39.491
38.737
37.294
36.698
36.664
35.284
34.285
34.084
34.803
35.181
34.552
32.834
33.662
32.658
31.296
31.166
32.596
30.243
28.959
27.893
28.162
26.674
25.644
24.842
25.150
24.708
23.815
23.045
22.509
22.248
21.870
22.302
21.460
22.436
21.916
20.748
19.762
21.515
20.910
21.041
20.304
20.877
22.000
23.298
24.266
21.349
20.551
19.873
23.504
24.792
26.127
-5.393
-6.915
-8.239
-8.527
-9.670
-9.219
-9.006
-9.154
-9.696
-7.475
-7.602
-8.030
-8.581
-7.864
-8.303
-7.613
-6.406
-8.197
-9.436
-9.695
-9.735
-8.293
-7.614
-7.698
-8.532
-8.242
-6.935
-7.065
-6.015
-5.095
-6.044
-5.133
-4.626
-4.952
-5.863
-3.821
-3.174
-4.102
-5.295
-2.451
-1.997
-1.263
-3.492
-4.094
-4.972
-4.465
-3.057
-3.598
-4.793
-2.820
-6.296
-6.940
-7.338
-7.258
-8.179
-8.585
-7.276
-7.711
-8.278
-7.668
44.424
39.886
39.377
38.114
37.721
40.555
41.624
41.165
41.279
37.448
36.217
36.469
35.543
37.647
37.818
36.893
37.050
39.273
40.051
41.745
41.329
35.926
35.130
35.815
36.692
33.756
35.503
36.219
35.803
35.018
36.337
35.896
37.082
38.228
34.947
36.838
37.885
38.955
38.697
37.262
35.973
38.161
40.156
41.364
40.947
40.418
42.431
43.751
44.058
44.502
41.075
41.707
41.047
41.804
42.263
41.042
40.693
39.784
39.324
39.778
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
24.15
22.20
21.97
22.90
23.79
23.06
21.33
20.31
19.54
23.94
25.53
28.30
31.89
29.65
29.01
28.48
27.31
28.98
29.56
31.57
28.18
27.09
28.98
28.99
29.53
30.66
30.20
32.50
33.14
32.97
31.76
31.57
32.01
32.69
31.61
31.94
33.95
32.31
31.89
37.93
43.11
41.26
30.50
29.69
29.67
31.08
30.78
33.69
33.82
30.62
29.02
27.75
28.18
28.35
28.08
28.59
30.00
31.09
33.86
33.32
O
N
C
C
O
C
C
C
C
N
C
C
O
N
C
C
O
C
C
S
C
N
C
C
O
C
N
C
C
O
N
C
C
O
C
N
C
C
O
C
O
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8566
8567
8568
8569
8570
8571
8572
8573
8574
8575
8576
8577
8578
8579
8580
8581
8582
8583
8584
8585
8586
8587
8588
8589
8590
8591
8592
8593
8594
8595
8596
8597
8598
8599
8600
8601
8602
8603
8604
8605
8606
8607
8608
8609
8610
8611
8612
8613
8614
8615
8616
8617
8618
8619
8620
8621
8622
8623
8624
8625
O
CB
CG
OD1
OD2
N
CA
C
O
CB
SG
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
ASP
ASP
ASP
ASP
ASP
CYS
CYS
CYS
CYS
CYS
CYS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PRO
PRO
PRO
PRO
PRO
PRO
PRO
MET
MET
MET
MET
MET
MET
MET
MET
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
TRP
TRP
TRP
TRP
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
467
467
467
467
467
468
468
468
468
468
468
469
469
469
469
469
469
469
469
469
469
469
470
470
470
470
470
470
470
470
470
470
470
471
471
471
471
471
471
471
472
472
472
472
472
472
472
472
473
473
473
473
473
473
473
473
474
474
474
474
27.114
24.761
25.899
26.131
26.551
26.193
27.425
27.708
28.716
27.321
25.685
26.864
27.150
27.618
27.310
25.881
25.368
24.183
23.753
22.580
21.733
22.204
28.314
28.732
29.865
30.562
29.193
28.520
29.554
30.227
31.552
32.326
32.125
30.113
31.216
32.535
32.702
31.170
29.886
29.081
33.521
34.845
35.364
34.937
35.732
36.523
37.362
38.967
36.295
36.830
38.160
39.148
37.079
35.856
37.519
36.141
38.234
39.480
40.425
41.611
-8.395
-8.403
-9.186
-9.011
-10.001
-6.371
-5.708
-5.956
-5.509
-4.222
-3.562
-6.718
-6.970
-8.421
-9.194
-6.781
-5.369
-5.286
-3.908
-3.594
-4.518
-2.332
-8.869
-10.252
-10.501
-9.528
-10.641
-11.956
-12.934
-13.691
-13.817
-13.177
-14.614
-11.721
-11.945
-11.603
-11.628
-13.439
-13.944
-12.693
-11.344
-10.995
-12.262
-13.364
-10.692
-9.389
-9.123
-8.728
-12.170
-13.360
-13.514
-12.874
-13.151
-12.699
-14.486
-12.603
-14.320
-14.537
-15.617
-15.567
39.937
37.782
37.092
35.884
37.748
40.099
40.543
42.024
42.596
40.289
40.676
42.697
44.076
44.064
44.972
44.869
44.775
45.725
45.877
46.416
46.878
46.409
43.022
43.006
43.985
44.296
41.639
41.320
40.787
41.816
41.813
40.944
42.711
44.520
45.448
44.789
43.559
45.649
45.054
44.876
45.648
45.169
44.524
44.869
46.369
46.248
44.662
45.249
43.600
42.994
43.733
43.394
41.497
40.734
40.970
39.213
44.795
45.532
44.979
45.305
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
32.23
37.02
40.41
40.42
43.29
33.54
32.68
32.82
32.92
30.83
33.49
32.26
32.33
31.98
31.19
32.49
32.23
32.70
33.43
29.92
29.78
26.29
30.76
30.78
30.96
32.33
31.00
31.69
32.38
29.11
29.70
27.38
32.75
30.43
30.08
31.84
33.71
29.50
30.52
30.42
31.41
30.32
28.32
29.67
29.90
29.64
30.31
27.19
27.28
24.46
25.92
25.71
23.32
18.35
22.10
13.37
28.51
30.84
33.21
34.15
O
C
C
O
O
N
C
C
O
C
S
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
C
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8626
8627
8628
8629
8630
8631
8632
8633
8634
8635
8636
8637
8638
8639
8640
8641
8642
8643
8644
8645
8646
8647
8648
8649
8650
8651
8652
8653
8654
8655
8656
8657
8658
8659
8660
8661
8662
8663
8664
8665
8666
8667
8668
8669
8670
8671
8672
8673
8674
8675
8676
8677
8678
8679
8680
8681
8682
8683
8684
8685
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ASN
ASN
ASN
ASN
ASN
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
474
474
474
474
474
474
474
474
474
474
475
475
475
475
475
475
475
475
475
476
476
476
476
476
476
476
476
476
477
477
477
477
477
477
477
477
477
478
478
478
478
478
478
478
478
478
479
479
479
479
479
479
479
479
479
480
480
480
480
480
39.161
38.508
37.151
39.179
36.967
38.145
40.444
38.340
40.645
39.595
40.055
41.014
42.017
41.581
40.369
39.316
39.830
39.109
40.921
43.325
44.334
44.016
44.044
45.673
46.699
47.829
48.799
47.742
43.619
43.363
42.239
42.188
43.122
41.735
41.569
40.079
39.153
41.316
40.207
40.321
39.330
38.881
38.748
37.358
36.350
37.273
41.520
41.605
42.471
43.481
42.306
41.621
42.425
43.562
41.821
42.155
43.013
44.195
44.287
42.258
-14.917
-13.798
-13.718
-12.791
-12.626
-12.046
-12.276
-10.725
-10.937
-10.177
-16.598
-17.617
-16.982
-16.426
-18.811
-19.587
-20.690
-21.682
-20.574
-17.036
-16.465
-16.791
-15.948
-17.178
-16.680
-15.804
-16.330
-14.578
-18.067
-18.620
-17.907
-17.952
-20.155
-20.555
-22.038
-22.487
-21.640
-17.276
-16.588
-15.089
-14.369
-17.186
-18.656
-19.294
-18.682
-20.440
-14.576
-13.149
-12.594
-13.223
-12.818
-13.109
-12.703
-12.231
-12.891
-11.403
-10.856
-10.227
-9.007
-9.823
46.954
47.723
47.865
48.330
48.573
48.862
48.140
49.170
48.416
48.917
44.135
43.690
42.743
41.735
42.973
43.762
44.695
44.842
45.277
42.995
42.096
40.630
39.718
42.369
43.393
42.810
42.212
42.986
40.458
39.134
38.362
37.124
39.230
39.780
40.135
40.135
40.901
39.096
38.471
38.666
38.634
39.002
38.537
38.496
38.855
38.077
38.859
39.078
37.993
37.640
40.437
41.775
43.012
43.012
44.163
37.485
36.459
37.189
37.352
35.609
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
29.00
29.22
30.91
28.81
30.22
28.60
29.16
26.99
26.89
29.08
33.42
32.75
30.42
30.44
34.33
36.01
37.14
36.33
37.68
30.47
31.92
32.78
30.90
33.75
39.34
43.50
42.46
45.64
35.08
35.78
34.09
32.08
35.87
37.03
40.76
42.61
42.33
32.57
31.14
27.70
26.90
32.62
35.08
37.74
40.04
37.83
24.46
23.35
22.77
23.89
22.76
19.94
20.44
20.87
19.01
21.15
22.58
24.15
24.80
21.74
C
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8686
8687
8688
8689
8690
8691
8692
8693
8694
8695
8696
8697
8698
8699
8700
8701
8702
8703
8704
8705
8706
8707
8708
8709
8710
8711
8712
8713
8714
8715
8716
8717
8718
8719
8720
8721
8722
8723
8724
8725
8726
8727
8728
8729
8730
8731
8732
8733
8734
8735
8736
8737
8738
8739
8740
8741
8742
8743
8744
8745
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
ASN
ASN
ASN
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLY
GLY
GLY
GLY
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
TYR
TYR
TYR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
480
480
480
481
481
481
481
481
481
481
481
481
481
481
482
482
482
482
483
483
483
483
483
483
483
483
484
484
484
484
484
484
484
484
484
484
484
485
485
485
485
485
485
485
485
485
486
486
486
486
486
486
486
486
486
486
486
487
487
487
43.006
44.238
42.191
45.190
46.342
47.119
47.917
47.287
46.853
47.145
46.414
46.874
48.062
46.097
46.857
47.535
47.016
47.729
45.758
45.119
45.603
46.081
43.612
42.895
41.437
43.047
45.488
45.923
47.352
47.554
45.839
46.079
47.126
45.228
47.317
45.431
46.469
48.361
49.636
49.635
50.494
50.773
51.094
51.880
51.411
52.967
48.669
48.614
48.041
48.662
47.726
47.529
46.256
48.607
46.080
48.426
47.165
46.901
46.345
47.409
-9.243
-9.228
-8.673
-11.026
-10.448
-9.545
-8.748
-11.526
-12.152
-11.209
-11.630
-11.502
-10.940
-12.007
-9.566
-8.691
-7.279
-6.304
-7.192
-5.916
-5.502
-4.383
-5.972
-5.042
-5.438
-3.638
-6.412
-6.170
-5.623
-4.573
-7.437
-7.268
-7.917
-6.524
-7.859
-6.419
-7.089
-6.139
-5.447
-4.060
-3.222
-6.314
-7.556
-7.369
-7.874
-6.788
-3.730
-2.439
-1.476
-0.440
-2.550
-1.285
-0.807
-0.609
0.391
0.578
1.089
-1.759
-0.864
-0.641
34.400
34.245
33.522
37.593
38.279
37.346
37.834
38.773
40.088
41.240
42.410
43.657
43.955
44.616
36.019
35.061
35.269
35.049
35.733
36.014
37.368
37.527
36.037
35.096
34.915
35.577
38.329
39.671
39.586
40.198
40.463
41.959
42.566
42.733
43.932
44.085
44.683
38.872
38.911
38.246
38.533
38.421
39.249
40.550
41.565
40.566
37.389
36.709
37.717
37.942
35.455
34.634
34.452
34.103
33.806
33.439
33.308
38.360
39.377
40.463
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.90
20.61
24.05
25.10
27.74
28.62
31.63
31.65
34.19
33.35
32.55
32.21
29.57
32.30
29.50
26.59
23.94
21.89
21.42
20.55
19.57
20.70
17.94
16.30
16.99
14.96
17.81
17.79
16.63
17.64
21.21
26.05
28.83
28.95
27.72
29.56
29.48
14.62
15.62
16.82
19.33
15.46
15.61
16.86
17.23
17.37
15.87
14.69
14.11
13.97
13.02
9.18
2.00
9.25
2.81
7.62
5.88
13.63
14.25
16.57
C
O
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8746
8747
8748
8749
8750
8751
8752
8753
8754
8755
8756
8757
8758
8759
8760
8761
8762
8763
8764
8765
8766
8767
8768
8769
8770
8771
8772
8773
8774
8775
8776
8777
8778
8779
8780
8781
8782
8783
8784
8785
8786
8787
8788
8789
8790
8791
8792
8793
8794
8795
8796
8797
8798
8799
8800
8801
8802
8803
8804
8805
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
487
487
487
487
487
487
487
487
487
488
488
488
488
488
488
488
488
488
489
489
489
489
489
489
489
489
489
490
490
490
490
490
490
490
490
491
491
491
491
491
491
491
491
492
492
492
492
492
492
492
492
492
492
492
493
493
493
493
493
493
47.681
45.154
43.826
43.310
43.079
42.023
41.789
41.267
39.966
48.109
49.110
50.136
50.477
49.766
48.918
49.595
50.935
51.702
50.614
51.598
51.025
51.759
52.246
52.892
53.926
55.098
53.560
49.774
49.387
49.285
49.713
48.236
48.458
47.142
49.499
48.762
48.611
50.017
50.181
47.789
46.432
47.564
45.665
51.079
52.375
52.752
53.215
53.406
53.432
54.853
55.349
54.828
53.835
55.307
52.540
52.952
52.346
53.050
52.833
53.800
0.502
-1.480
-1.072
-1.800
-0.072
-1.581
0.147
-0.630
-0.483
-1.722
-1.637
-0.662
0.245
-2.968
-3.966
-5.328
-5.103
-6.322
-0.706
0.279
1.708
2.668
-0.101
1.008
0.442
0.500
-0.070
1.965
3.355
3.970
5.122
3.604
3.002
2.933
3.735
3.148
3.631
3.888
4.670
2.640
2.391
3.174
1.329
3.347
3.662
4.967
5.851
2.642
1.383
0.744
0.120
-1.007
-1.639
-1.506
5.208
6.462
7.637
8.596
6.519
5.591
40.860
40.063
39.490
38.464
40.067
38.044
39.662
38.654
38.223
40.850
41.876
41.368
42.114
42.170
43.006
43.203
43.890
44.029
40.143
39.772
39.719
40.016
38.474
37.658
36.723
37.104
35.658
39.372
39.319
40.715
40.995
38.430
37.065
36.351
36.247
41.642
42.993
43.515
44.435
43.853
43.241
45.266
44.018
42.923
43.428
42.789
43.500
43.079
43.955
44.103
42.902
42.444
43.046
41.326
41.507
40.908
41.577
41.866
39.429
38.757
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.16
13.15
12.06
13.65
13.45
13.04
12.19
13.11
9.79
17.55
17.37
16.03
18.63
19.99
22.18
22.25
23.02
22.10
17.04
20.63
19.68
20.87
23.33
26.38
26.29
27.91
24.98
18.46
20.37
20.85
21.53
19.81
20.91
24.69
21.04
18.76
16.36
15.90
17.24
15.18
11.76
15.89
12.74
13.93
14.10
14.15
19.73
19.19
24.08
21.48
21.34
23.46
25.13
27.38
14.48
14.16
12.35
9.98
15.90
16.16
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8806
8807
8808
8809
8810
8811
8812
8813
8814
8815
8816
8817
8818
8819
8820
8821
8822
8823
8824
8825
8826
8827
8828
8829
8830
8831
8832
8833
8834
8835
8836
8837
8838
8839
8840
8841
8842
8843
8844
8845
8846
8847
8848
8849
8850
8851
8852
8853
8854
8855
8856
8857
8858
8859
8860
8861
8862
8863
8864
8865
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
N
CA
C
O
CB
OG
N
CA
C
O
CB
CG
CD1
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ALA
ALA
ALA
ALA
ALA
SER
SER
SER
SER
SER
SER
LEU
LEU
LEU
LEU
LEU
LEU
LEU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
493
493
494
494
494
494
494
494
494
494
494
494
494
495
495
495
495
495
495
495
495
495
495
496
496
496
496
496
496
496
496
496
496
496
497
497
497
497
497
497
497
497
498
498
498
498
498
499
499
499
499
499
499
500
500
500
500
500
500
500
53.677
55.221
51.033
50.286
50.883
50.924
48.819
47.910
46.498
45.503
45.037
45.353
44.272
51.434
51.972
53.401
53.869
51.912
50.538
49.622
50.043
48.602
48.854
54.149
55.509
55.638
56.605
56.559
56.830
58.343
58.839
59.786
60.486
59.996
54.610
54.541
53.658
52.439
54.089
55.044
54.540
56.391
54.286
53.602
52.505
51.438
54.570
52.747
51.739
50.529
49.438
52.380
53.150
50.631
49.453
48.475
47.268
49.824
50.634
50.923
5.751
5.846
7.556
8.590
8.962
10.122
8.117
9.098
8.610
9.573
10.584
10.735
11.494
7.981
8.261
8.709
9.287
7.027
6.708
7.555
5.420
6.835
5.558
8.554
9.086
10.420
11.181
8.063
7.996
7.893
8.531
9.461
9.698
10.210
10.706
11.881
12.943
12.981
11.484
10.611
10.314
11.303
13.886
14.988
15.668
15.903
16.126
15.943
16.591
15.727
16.284
17.042
15.983
14.396
13.573
13.650
13.567
12.166
12.031
10.572
37.261
39.259
41.759
42.459
43.839
44.261
42.591
43.324
43.136
43.586
42.837
41.550
43.416
44.549
45.848
45.719
46.694
46.736
47.339
47.809
47.473
48.211
47.993
44.624
44.633
43.896
44.016
44.195
42.730
42.533
41.312
41.379
42.478
40.323
43.103
42.276
42.891
42.687
40.881
40.046
38.631
39.924
43.598
44.289
43.559
44.110
44.534
42.296
41.502
41.201
41.137
40.232
39.695
41.142
40.895
42.074
41.888
40.549
39.251
38.927
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.04
14.91
13.55
17.26
18.35
17.14
16.61
14.05
17.74
22.59
23.34
20.44
25.39
18.26
17.97
16.69
20.24
23.53
27.90
27.60
28.49
28.66
28.14
15.78
17.00
14.06
15.99
16.52
19.50
22.69
19.56
18.73
12.01
23.16
12.83
12.38
12.37
11.93
13.59
17.18
17.31
19.43
12.05
10.94
10.17
13.14
8.95
10.92
11.02
12.72
11.47
8.99
10.74
16.45
18.33
19.82
22.77
18.56
22.03
23.08
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
N
C
C
O
C
O
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8866
8867
8868
8869
8870
8871
8872
8873
8874
8875
8876
8877
8878
8879
8880
8881
8882
8883
8884
8885
8886
8887
8888
8889
8890
8891
8892
8893
8894
8895
8896
8897
8898
8899
8900
8901
8902
8903
8904
8905
8906
8907
8908
8909
8910
8911
8912
8913
8914
8915
8916
8917
8918
8919
8920
8921
8922
8923
8924
8925
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
OG
N
CA
C
O
CB
LEU
THR
THR
THR
THR
THR
THR
THR
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLY
GLY
GLY
GLY
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
SER
SER
SER
SER
SER
SER
TRP
TRP
TRP
TRP
TRP
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
500
501
501
501
501
501
501
501
502
502
502
502
502
502
502
502
502
502
502
503
503
503
503
504
504
504
504
504
504
504
504
505
505
505
505
505
505
505
506
506
506
506
506
506
506
506
506
506
506
507
507
507
507
507
507
508
508
508
508
508
49.931
48.950
48.059
47.619
46.437
48.705
49.949
48.866
48.594
48.361
48.554
48.588
49.277
48.798
49.775
49.430
49.880
50.754
49.444
48.689
48.900
47.625
46.513
47.779
46.609
46.524
47.553
46.497
47.633
47.368
48.868
45.378
45.288
44.980
43.893
44.418
43.745
43.331
45.963
45.810
45.797
46.693
46.979
47.199
46.088
46.472
45.692
46.117
44.491
44.790
44.651
45.685
45.907
43.254
42.352
46.355
47.464
47.069
47.558
48.398
12.611
13.852
13.964
15.387
15.692
13.388
14.046
11.864
16.287
17.702
18.811
19.994
18.012
17.336
17.457
16.446
16.475
17.391
15.611
18.584
19.702
20.218
19.837
21.133
21.639
21.058
20.571
23.143
23.870
24.972
23.337
21.112
20.480
21.371
21.934
19.179
18.983
19.034
21.527
22.313
21.305
20.444
23.250
24.236
25.267
26.297
26.673
27.627
26.129
21.379
20.513
20.932
22.100
20.625
20.279
19.962
20.155
20.013
20.753
18.997
38.052
43.305
44.435
44.648
44.670
45.711
45.905
45.642
44.824
45.129
44.069
44.448
46.299
47.537
48.655
49.638
50.892
51.258
51.816
42.760
41.845
41.221
41.603
40.257
39.534
38.142
37.668
39.519
38.826
38.335
38.766
37.447
36.132
34.941
34.816
36.140
37.470
35.066
34.062
32.849
31.685
31.561
32.673
33.779
33.921
34.877
35.897
36.728
36.093
30.817
29.661
28.657
28.430
29.127
30.169
28.097
27.183
25.715
24.858
27.554
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.43
20.40
18.97
18.96
19.72
21.60
25.19
22.44
19.11
20.01
20.77
22.98
20.83
23.27
24.13
30.96
34.61
39.79
36.32
20.37
17.35
17.39
13.93
16.38
18.02
18.94
21.84
17.82
17.97
20.11
13.77
19.76
18.96
19.49
20.90
16.83
18.89
16.07
18.52
17.38
18.88
18.44
17.82
20.19
19.66
19.86
18.64
20.48
20.04
18.13
16.09
15.11
16.33
15.51
15.25
17.12
18.03
21.75
23.44
15.66
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8926
8927
8928
8929
8930
8931
8932
8933
8934
8935
8936
8937
8938
8939
8940
8941
8942
8943
8944
8945
8946
8947
8948
8949
8950
8951
8952
8953
8954
8955
8956
8957
8958
8959
8960
8961
8962
8963
8964
8965
8966
8967
8968
8969
8970
8971
8972
8973
8974
8975
8976
8977
8978
8979
8980
8981
8982
8983
8984
8985
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
N
CA
C
O
CB
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
ALA
ALA
ALA
ALA
ALA
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ALA
ALA
ALA
ALA
ALA
ASN
ASN
ASN
ASN
ASN
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
508
508
508
508
508
508
508
508
508
509
509
509
509
509
509
509
509
509
509
510
510
510
510
510
511
511
511
511
511
511
511
511
512
512
512
512
512
512
512
512
512
513
513
513
513
513
513
513
513
513
514
514
514
514
514
515
515
515
515
515
49.868
50.455
50.759
51.738
51.958
50.725
53.141
51.919
53.123
46.193
45.828
44.444
44.172
46.777
46.859
47.607
46.160
47.375
46.506
43.553
42.254
41.954
41.737
41.369
41.893
41.774
40.717
40.857
43.154
43.432
44.619
42.536
39.664
38.390
38.415
37.742
37.824
36.364
36.110
36.974
36.831
39.237
39.399
40.290
39.886
39.847
39.307
37.777
37.197
37.113
41.543
42.528
42.094
42.663
43.916
41.158
40.575
41.630
41.519
39.727
19.075
20.225
18.069
19.940
18.679
16.741
17.988
16.043
16.660
19.080
18.892
18.308
17.486
17.825
17.714
18.426
16.791
17.993
17.015
18.713
18.112
18.332
19.420
18.882
17.211
17.133
16.111
14.903
16.633
15.857
15.526
15.589
16.726
16.113
14.792
13.849
17.133
17.135
18.083
19.344
20.023
14.793
13.692
12.516
11.357
14.295
13.465
13.389
12.307
14.549
12.852
11.888
11.256
10.245
12.520
11.903
11.468
11.227
10.389
10.215
27.212
26.784
27.459
26.788
27.198
27.811
27.312
27.912
27.671
25.354
23.958
24.020
24.910
23.352
21.817
20.972
21.062
19.759
19.825
23.145
23.122
21.640
21.105
24.054
20.941
19.504
19.247
19.350
19.163
17.887
17.742
17.063
18.793
18.471
17.739
18.145
17.517
17.111
15.904
15.953
17.235
16.687
15.750
16.144
16.126
14.407
13.249
13.270
13.450
13.129
16.469
16.912
18.260
18.688
17.062
18.974
20.236
21.283
22.189
20.086
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.64
17.37
15.90
17.00
16.98
15.24
16.98
15.03
13.69
22.06
22.87
23.15
25.06
24.50
28.38
26.26
28.56
26.73
26.20
21.19
21.39
24.04
24.35
24.78
25.86
25.24
24.21
21.71
28.97
32.25
33.74
33.21
26.83
28.48
26.96
24.03
31.35
36.46
40.06
43.08
46.51
28.63
30.54
28.81
26.47
32.98
35.93
36.54
39.09
35.49
28.38
28.83
28.38
26.72
28.18
26.66
23.21
24.30
25.55
19.96
C
C
C
N
C
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
N
N
C
C
O
C
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
8986
8987
8988
8989
8990
8991
8992
8993
8994
8995
8996
8997
8998
8999
9000
9001
9002
9003
9004
9005
9006
9007
9008
9009
9010
9011
9012
9013
9014
9015
9016
9017
9018
9019
9020
9021
9022
9023
9024
9025
9026
9027
9028
9029
9030
9031
9032
9033
9034
9035
9036
9037
9038
9039
9040
9041
9042
9043
9044
9045
CG
OD1
ND2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
ASN
ASN
ASN
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
ALA
ALA
ALA
ALA
ALA
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
VAL
VAL
VAL
VAL
VAL
VAL
VAL
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
THR
THR
THR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
515
515
515
516
516
516
516
516
516
516
516
517
517
517
517
517
517
517
517
517
517
517
517
518
518
518
518
518
519
519
519
519
519
519
519
519
519
519
519
520
520
520
520
520
520
520
521
521
521
521
521
521
521
521
521
521
521
522
522
522
38.638
37.980
38.378
42.687
43.783
43.529
43.308
44.995
46.311
47.335
46.685
43.505
43.297
44.583
45.134
42.081
41.936
41.744
42.086
41.768
42.106
41.959
41.988
45.126
46.356
46.392
45.856
47.587
46.955
46.938
48.171
49.068
45.726
45.493
44.562
46.149
44.269
45.836
44.892
48.310
49.530
49.208
48.366
50.364
51.586
50.865
49.864
49.646
50.853
51.971
49.748
48.703
47.335
47.355
46.462
46.449
45.601
50.713
51.812
51.856
10.172
11.168
8.996
12.005
11.926
13.183
14.272
12.015
11.947
11.421
13.311
13.052
14.187
14.190
13.086
13.895
14.825
14.265
16.199
15.052
16.996
16.422
17.227
15.267
15.122
16.206
17.289
15.225
15.995
17.011
17.191
16.362
16.924
15.595
14.752
15.262
13.582
14.083
13.246
18.205
18.322
18.475
19.314
19.550
19.678
19.498
17.742
17.882
18.698
18.394
16.518
15.536
15.855
16.443
16.143
16.856
15.160
19.698
20.573
21.235
21.137
21.446
21.661
21.135
22.039
22.850
22.292
21.184
21.868
20.910
22.388
24.163
25.053
25.876
26.014
25.923
27.119
28.381
26.983
29.517
28.118
29.381
30.515
26.447
27.233
28.308
28.028
26.362
29.530
30.608
31.464
31.318
31.493
32.140
31.597
33.297
32.247
33.929
33.408
32.304
33.066
34.517
34.829
32.682
33.556
31.243
35.411
36.836
37.320
36.861
37.408
36.932
37.458
38.786
39.694
40.800
39.506
38.221
38.670
40.058
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
18.99
19.52
20.18
23.05
22.48
25.04
25.72
20.17
23.34
22.53
26.43
25.58
24.00
22.30
23.67
27.60
34.36
37.53
34.89
38.95
37.74
39.03
37.10
21.30
19.81
17.77
16.15
15.91
15.90
15.40
13.73
15.77
16.42
15.65
19.44
16.75
17.67
19.46
17.51
12.36
13.68
14.93
16.36
13.13
13.61
17.16
17.61
16.96
17.84
18.50
18.31
19.79
20.57
18.46
18.04
18.21
15.31
17.02
19.00
17.51
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
9046
9047
9048
9049
9050
9051
9052
9053
9054
9055
9056
9057
9058
9059
9060
9061
9062
9063
9064
9065
9066
9067
9068
9069
9070
9071
9072
9073
9074
9075
9076
9077
9078
9079
9080
9081
9082
9083
9084
9085
9086
9087
9088
9089
9090
9091
9092
9093
9094
9095
9096
9097
9098
9099
9100
9101
9102
9103
9104
9105
O
CB
OG1
CG2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
N
CA
THR
THR
THR
THR
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLY
GLY
GLY
GLY
VAL
VAL
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
522
522
522
522
523
523
523
523
523
523
523
524
524
524
524
524
524
524
524
524
525
525
525
525
525
525
525
525
526
526
526
526
526
526
526
526
526
527
527
527
527
527
527
527
527
527
527
528
528
528
528
528
528
528
529
529
529
529
530
530
50.888
51.930
52.210
53.032
52.967
53.239
54.699
55.617
53.066
51.640
53.452
54.947
56.290
56.980
56.236
57.112
56.680
56.858
55.901
58.088
58.299
58.894
58.353
58.435
60.370
61.285
62.494
60.816
57.844
57.342
56.076
55.013
57.163
56.910
56.670
55.539
57.727
56.212
55.088
55.074
56.163
55.305
55.533
54.637
56.767
55.264
56.534
53.926
53.859
52.735
51.578
53.663
52.525
53.403
53.011
51.961
51.408
52.211
50.109
49.550
21.864
21.693
21.052
22.708
21.107
21.737
22.174
21.353
20.838
20.953
19.409
23.480
24.012
23.593
23.454
23.903
24.992
26.487
27.272
26.926
23.367
23.015
21.752
21.570
22.763
23.929
23.738
24.981
20.874
19.622
19.639
20.114
18.605
17.273
16.157
15.700
15.705
19.089
18.921
17.445
16.872
19.612
21.091
22.022
21.684
23.172
22.957
16.780
15.387
15.370
15.618
14.366
14.665
12.972
15.141
15.195
13.834
12.959
13.591
12.311
40.484
37.655
36.436
37.946
40.778
42.072
42.025
41.923
43.263
43.720
42.990
42.098
41.991
40.668
39.695
43.300
44.337
43.904
43.809
43.630
40.493
39.197
38.570
37.350
39.323
39.659
39.442
40.123
39.410
38.917
38.083
38.516
40.044
39.395
40.364
40.495
41.035
36.871
35.977
35.660
35.550
34.661
34.775
35.044
34.632
35.054
34.782
35.500
35.072
34.036
34.409
36.208
37.133
35.656
32.743
31.725
31.313
31.009
31.239
30.872
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.59
21.52
23.29
23.44
17.64
19.01
21.73
22.45
19.63
22.53
23.07
22.93
24.02
25.54
24.81
24.03
27.56
28.78
22.45
26.20
26.93
26.04
25.10
25.26
28.93
34.67
35.59
37.11
25.57
25.34
24.71
24.61
24.59
23.54
23.85
22.12
22.62
23.83
22.04
20.63
21.40
22.47
24.76
22.54
24.51
21.62
21.05
18.99
19.81
19.26
18.84
23.50
25.60
25.61
18.74
17.10
16.65
16.89
14.94
15.99
O
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
C
C
N
C
C
O
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
9106
9107
9108
9109
9110
9111
9112
9113
9114
9115
9116
9117
9118
9119
9120
9121
9122
9123
9124
9125
9126
9127
9128
9129
9130
9131
9132
9133
9134
9135
9136
9137
9138
9139
9140
9141
9142
9143
9144
9145
9146
9147
9148
9149
9150
9151
9152
9153
9154
9155
9156
9157
9158
9159
9160
9161
9162
9163
9164
9165
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
530
530
530
530
530
531
531
531
531
531
531
531
532
532
532
532
532
532
532
532
533
533
533
533
533
533
533
533
534
534
534
534
534
534
534
534
535
535
535
535
535
535
535
535
535
535
535
536
536
536
536
537
537
537
537
537
537
537
537
537
49.001
48.167
48.383
47.501
48.908
49.516
49.027
48.138
48.672
50.113
49.476
51.302
46.857
46.054
45.476
44.550
45.019
44.689
43.594
44.182
45.988
45.482
44.290
44.390
46.474
45.993
44.855
46.866
43.141
41.966
41.373
40.211
41.011
39.822
39.917
38.655
42.141
41.623
42.190
43.341
42.145
41.044
40.181
39.488
38.244
37.424
37.848
41.411
41.890
42.821
42.472
43.970
44.947
46.225
46.175
44.434
43.994
43.624
42.428
44.556
12.485
13.374
11.969
10.815
11.633
11.742
11.773
10.593
9.504
11.758
12.228
12.647
10.694
9.521
9.324
10.047
9.297
10.279
11.221
9.541
8.372
8.088
7.216
5.997
7.251
6.575
6.691
5.818
7.847
7.088
6.809
7.129
7.876
7.049
5.869
7.675
6.195
5.890
4.528
4.257
6.869
7.523
6.679
7.613
8.044
7.353
9.251
3.619
2.273
2.235
1.649
2.887
2.880
3.553
4.083
3.442
4.868
5.186
5.074
5.499
29.493
29.306
31.800
31.318
33.165
28.513
27.132
26.885
26.955
26.047
24.754
26.376
26.594
26.330
24.913
24.504
27.443
28.559
28.082
29.785
24.112
22.767
23.035
23.228
21.972
20.675
20.235
20.027
23.012
23.273
21.915
21.661
24.104
24.517
24.853
24.489
21.014
19.700
19.421
19.748
18.661
17.823
16.861
15.985
16.246
17.050
15.797
18.848
18.578
17.391
16.389
17.408
16.329
16.832
17.933
15.045
15.001
13.563
13.216
12.798
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
16.56
15.82
21.43
24.19
25.75
16.07
14.73
12.36
9.41
16.34
15.58
14.06
14.35
16.32
17.53
18.37
16.94
17.71
15.67
12.00
17.95
19.02
19.32
17.55
24.18
26.78
31.57
27.30
20.77
22.50
24.59
24.96
23.03
25.78
30.12
28.73
25.39
26.16
25.08
23.57
30.96
36.13
36.15
37.08
39.02
41.39
39.47
25.67
25.38
25.64
25.70
24.99
25.23
23.42
25.96
28.59
36.13
41.71
43.64
44.00
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
N
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
N
C
C
O
C
C
C
O
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
9166
9167
9168
9169
9170
9171
9172
9173
9174
9175
9176
9177
9178
9179
9180
9181
9182
9183
9184
9185
9186
9187
9188
9189
9190
9191
9192
9193
9194
9195
9196
9197
9198
9199
9200
9201
9202
9203
9204
9205
9206
9207
9208
9209
9210
9211
9212
9213
9214
9215
9216
9217
9218
9219
9220
9221
9222
9223
9224
9225
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
THR
THR
THR
THR
THR
THR
THR
VAL
VAL
VAL
VAL
VAL
VAL
VAL
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
VAL
VAL
VAL
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
538
538
538
538
538
538
538
538
538
539
539
539
539
539
539
539
539
539
540
540
540
540
540
540
540
541
541
541
541
541
541
541
542
542
542
542
542
542
542
542
543
543
543
543
543
543
543
543
544
544
544
544
544
544
544
544
544
545
545
545
47.382
48.569
48.908
49.511
49.709
51.128
52.072
53.011
53.995
48.546
48.865
50.199
50.911
47.826
46.467
45.313
45.455
44.122
50.568
51.786
51.239
50.551
52.728
52.870
54.068
51.394
50.889
52.000
52.974
49.839
50.381
49.225
52.020
53.181
52.842
52.381
53.965
54.595
53.551
55.742
53.100
52.781
53.781
55.009
52.576
51.513
51.455
50.183
53.203
53.889
54.479
53.714
52.788
52.909
53.263
52.518
54.452
55.727
56.156
55.387
3.557
4.142
5.489
5.534
3.137
3.616
2.423
2.451
3.520
6.591
7.910
8.409
7.824
8.898
8.654
9.089
9.550
8.935
9.533
10.246
11.665
12.083
10.165
8.747
10.878
12.412
13.791
14.781
14.292
13.805
13.374
15.191
16.100
16.884
17.964
19.038
17.558
16.917
16.831
17.833
17.722
18.675
19.800
19.659
17.918
16.878
16.076
17.528
20.958
22.212
22.192
21.678
23.275
24.354
23.852
23.121
24.275
22.572
22.477
23.271
16.196
16.754
16.175
15.117
16.574
16.874
16.868
15.666
15.741
16.791
16.297
16.770
17.562
16.793
16.156
17.010
18.138
16.439
16.213
16.538
16.712
15.770
15.322
15.087
15.535
17.831
18.018
18.396
18.993
19.070
20.443
19.049
18.118
18.545
19.545
19.134
17.443
16.232
15.106
15.770
20.834
21.891
22.156
22.154
23.156
23.057
24.331
22.794
22.349
22.613
24.040
24.877
22.535
21.466
20.061
19.377
19.630
24.423
25.849
26.970
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.20
17.32
18.42
20.12
18.41
22.00
22.89
26.43
26.75
20.28
20.14
20.72
21.55
20.99
22.86
22.38
24.94
22.36
22.80
25.89
27.31
30.46
27.48
28.00
26.33
25.17
23.53
23.75
24.75
23.78
21.83
22.41
23.51
25.66
25.04
23.16
27.22
26.88
25.59
28.24
22.85
21.35
24.29
27.01
17.06
17.47
20.69
13.85
26.35
29.92
30.58
33.81
33.05
35.25
37.01
35.24
35.45
30.90
33.97
35.18
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
N
N
C
C
O
C
O
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
9226
9227
9228
9229
9230
9231
9232
9233
9234
9235
9236
9237
9238
9239
9240
9241
9242
9243
9244
9245
9246
9247
9248
9249
9250
9251
9252
9253
9254
9255
9256
9257
9258
9259
9260
9261
9262
9263
9264
9265
9266
9267
9268
9269
9270
9271
9272
9273
9274
9275
9276
9277
9278
9279
9280
9281
9282
9283
9284
9285
O
CB
CG1
CG2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
OG
N
CA
C
O
N
CA
C
O
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
VAL
VAL
VAL
VAL
PRO
PRO
PRO
PRO
PRO
PRO
PRO
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
SER
SER
SER
SER
SER
SER
GLY
GLY
GLY
GLY
GLY
GLY
GLY
GLY
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
THR
THR
THR
THR
THR
THR
THR
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
545
545
545
545
546
546
546
546
546
546
546
547
547
547
547
547
547
547
547
547
548
548
548
548
548
548
549
549
549
549
550
550
550
550
551
551
551
551
551
551
551
551
551
552
552
552
552
552
552
552
553
553
553
553
553
553
553
553
553
553
54.937
57.611
58.507
57.842
55.236
54.553
55.358
56.575
54.241
55.378
55.504
54.724
55.388
56.690
57.493
54.501
53.230
52.055
51.246
51.954
57.014
58.372
59.416
60.411
58.666
57.499
59.103
59.971
60.077
59.591
60.752
60.996
61.498
60.767
62.829
63.551
63.503
63.488
65.050
65.725
65.071
65.958
67.017
63.474
63.556
62.619
62.690
65.004
65.253
66.045
61.684
60.739
60.961
61.231
59.316
59.016
59.778
57.965
59.205
58.126
24.396
22.931
21.921
24.370
22.755
23.389
24.475
24.551
22.256
21.330
21.353
25.239
26.384
26.317
27.170
27.446
26.992
26.853
27.800
25.809
25.496
25.694
25.346
26.029
25.104
25.230
24.176
23.623
22.105
21.450
21.634
20.240
19.973
19.892
19.923
19.595
18.074
17.569
19.989
20.969
22.362
23.487
23.797
17.343
15.896
15.245
15.560
15.462
15.800
16.139
14.398
13.764
12.236
11.592
14.127
15.621
16.493
16.235
17.650
17.548
26.618
25.989
25.293
25.513
28.288
29.460
30.141
29.963
30.420
30.214
28.688
31.023
31.600
32.329
31.973
32.266
32.951
31.966
31.862
31.299
33.311
33.839
32.802
32.528
35.237
36.052
32.260
31.256
31.398
32.343
30.347
30.165
28.755
27.758
28.723
27.511
27.426
26.308
27.625
26.616
26.723
26.227
27.197
28.559
28.574
29.579
30.762
28.920
30.288
28.039
29.148
30.041
30.130
29.108
29.560
29.547
28.826
30.176
28.996
29.779
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
34.74
32.47
31.99
31.13
34.75
34.32
34.97
36.68
31.79
30.79
34.43
33.98
33.70
33.06
34.57
35.73
40.24
44.21
46.11
44.28
33.52
38.28
37.44
35.28
39.62
44.58
37.42
37.53
37.12
35.94
38.38
36.97
35.06
34.22
35.03
34.73
34.17
35.01
36.37
34.81
34.39
34.19
35.69
32.96
33.84
32.59
34.72
34.48
38.70
36.81
30.84
27.48
25.10
25.60
28.48
28.02
28.55
31.10
29.53
30.78
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
N
C
C
O
N
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
9286
9287
9288
9289
9290
9291
9292
9293
9294
9295
9296
9297
9298
9299
9300
9301
9302
9303
9304
9305
9306
9307
9308
9309
9310
9311
9312
9313
9314
9315
9316
9317
9318
9319
9320
9321
9322
9323
9324
9325
9326
9327
9328
9329
9330
9331
9332
9333
9334
9335
9336
9337
9338
9339
9340
9341
9342
9343
9344
9345
CE3
CZ2
CZ3
CH2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
OD1
OD2
N
CA
C
O
CB
SG
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
OE2
N
CA
C
O
CB
CG
TRP
TRP
TRP
TRP
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
CYS
CYS
CYS
CYS
CYS
CYS
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
GLY
GLY
GLY
GLY
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
GLU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
553
553
553
553
554
554
554
554
554
554
554
554
555
555
555
555
555
555
555
555
556
556
556
556
556
556
557
557
557
557
557
557
557
557
558
558
558
558
558
558
558
559
559
559
559
560
560
560
560
560
560
560
560
560
561
561
561
561
561
561
56.966
57.310
56.134
56.293
60.846
61.033
59.598
58.726
61.527
61.667
63.039
61.590
59.224
57.813
57.798
58.518
57.385
56.074
55.850
55.266
56.967
57.000
56.582
57.223
56.251
56.944
55.565
55.211
56.356
56.604
53.879
52.808
51.447
52.719
56.984
58.104
59.515
60.320
57.635
57.680
56.198
59.986
61.377
61.512
60.516
62.690
62.931
62.517
63.057
64.414
64.987
66.390
66.483
67.390
61.628
61.226
61.698
61.010
59.791
59.560
15.946
18.564
16.972
18.271
11.565
10.124
9.602
10.314
9.880
8.462
8.060
8.312
8.436
8.044
7.117
6.129
7.308
6.498
5.631
6.697
7.317
6.465
5.026
4.126
7.094
8.725
4.713
3.322
2.582
1.454
3.170
3.874
3.842
3.348
3.088
2.405
2.955
2.056
2.105
3.370
1.573
4.230
4.656
6.083
6.812
6.603
8.001
8.760
8.583
8.373
9.740
10.022
10.570
9.710
9.731
10.507
11.910
12.906
10.319
8.835
31.085
30.237
31.546
31.117
31.271
31.382
31.332
31.869
32.776
33.219
32.812
34.714
30.783
30.803
31.985
31.939
29.540
29.664
28.808
30.587
32.995
34.166
33.920
34.448
35.306
35.722
33.115
32.916
32.247
32.651
32.267
33.096
32.455
34.527
31.159
30.525
30.308
30.199
29.097
28.443
28.909
30.277
29.909
29.215
29.033
28.763
28.280
27.031
25.939
28.535
28.139
28.696
29.807
28.028
27.157
26.005
25.879
26.081
25.610
25.207
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
36.18
33.79
37.93
33.43
23.65
21.10
21.55
21.86
17.77
16.72
17.54
17.35
22.10
22.54
24.16
25.90
22.39
27.17
27.16
27.75
23.94
21.93
19.61
16.04
24.16
26.40
18.67
16.48
18.75
20.18
15.40
19.52
19.88
21.75
19.49
16.24
18.16
19.29
18.71
21.14
16.79
23.19
26.56
30.29
32.60
31.25
29.70
28.19
29.13
32.99
33.00
34.78
35.95
31.79
28.37
26.51
24.35
21.35
28.06
37.59
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
S
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
9346
9347
9348
9349
9350
9351
9352
9353
9354
9355
9356
9357
9358
9359
9360
9361
9362
9363
9364
9365
9366
9367
9368
9369
9370
9371
9372
9373
9374
9375
9376
9377
9378
9379
9380
9381
9382
9383
9384
9385
9386
9387
9388
9389
9390
9391
9392
9393
9394
9395
9396
9397
9398
9399
9400
9401
9402
9403
9404
9405
CD
OE1
OE2
N
CA
C
O
CB
CG1
CG2
N
CA
C
O
CB
CG
ND1
CD2
CE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
GLU
GLU
GLU
VAL
VAL
VAL
VAL
VAL
VAL
VAL
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
HIS
GLY
GLY
GLY
GLY
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
LEU
LEU
LEU
LEU
LEU
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
561
561
561
562
562
562
562
562
562
562
563
563
563
563
563
563
563
563
563
563
564
564
564
564
565
565
565
565
565
565
565
565
565
566
566
566
566
566
566
566
566
566
567
567
567
567
568
568
568
568
568
568
568
568
568
569
569
569
569
569
60.175
61.372
59.424
62.977
63.774
63.286
64.063
65.248
65.447
66.385
61.995
61.457
61.314
60.704
60.154
60.342
59.389
61.538
59.933
61.224
61.808
61.718
62.464
63.634
61.839
62.415
62.073
61.179
62.139
60.670
60.501
60.769
62.132
62.739
62.515
61.075
60.469
63.578
64.978
65.886
65.483
67.107
60.484
59.139
58.218
57.417
58.345
57.494
58.096
59.321
57.624
57.686
56.493
55.331
56.749
57.247
57.676
56.911
55.667
57.172
8.312
8.509
7.665
11.928
13.126
13.687
14.201
12.527
11.643
13.535
13.722
14.146
15.655
16.142
13.365
11.864
10.922
11.268
9.822
10.035
16.367
17.806
18.445
18.797
18.548
19.160
20.655
21.085
18.364
18.087
16.901
15.499
15.288
21.474
22.919
23.377
24.096
23.937
24.105
25.327
26.472
25.208
22.747
23.098
21.968
21.522
21.526
20.437
19.239
19.201
20.261
21.545
22.486
22.082
23.738
18.269
17.045
16.075
16.205
17.025
23.889
23.607
23.142
25.526
25.231
23.888
23.097
25.080
23.842
25.213
23.598
22.308
22.160
21.190
21.922
21.582
21.481
21.202
21.010
20.858
23.197
23.279
22.123
22.328
20.937
19.752
19.621
18.881
18.474
18.163
17.202
17.789
18.262
20.442
20.418
20.559
19.774
19.815
20.555
20.153
20.422
19.565
21.559
21.903
21.620
22.451
20.392
19.994
20.744
21.025
18.461
17.607
17.859
17.701
18.254
21.056
21.709
20.833
20.744
23.135
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
40.68
43.48
39.31
25.29
24.68
26.33
25.94
24.87
21.13
24.13
31.23
34.56
36.80
37.81
35.12
36.07
34.70
35.74
33.88
35.74
38.64
37.64
36.52
37.46
35.44
36.69
36.21
35.55
38.10
39.68
41.77
41.51
44.92
36.27
37.10
35.86
34.24
36.57
34.66
35.74
37.49
32.69
35.10
34.58
32.70
36.03
30.63
30.94
29.39
28.93
35.33
36.04
36.73
36.93
37.83
28.09
27.37
27.64
25.05
26.65
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
9406
9407
9408
9409
9410
9411
9412
9413
9414
9415
9416
9417
9418
9419
9420
9421
9422
9423
9424
9425
9426
9427
9428
9429
9430
9431
9432
9433
9434
9435
9436
9437
9438
9439
9440
9441
9442
9443
9444
9445
9446
9447
9448
9449
9450
9451
9452
9453
9454
9455
9456
9457
9458
9459
9460
9461
9462
9463
9464
9465
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
CE
NZ
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
N
CA
C
O
CB
CG
CD
N
CA
C
O
CB
CG
CD1
LEU
LEU
LEU
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
THR
THR
THR
THR
THR
THR
THR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
PRO
PRO
PRO
PRO
PRO
PRO
PRO
TYR
TYR
TYR
TYR
TYR
TYR
TYR
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
569
569
569
570
570
570
570
570
570
570
570
570
571
571
571
571
571
571
571
571
572
572
572
572
572
572
572
573
573
573
573
573
573
573
573
574
574
574
574
574
574
574
574
574
574
574
575
575
575
575
575
575
575
576
576
576
576
576
576
576
57.342
58.195
55.979
57.589
56.842
56.597
57.530
57.589
56.953
57.547
57.998
59.187
55.356
55.076
54.404
53.426
54.066
54.493
53.286
55.316
54.834
54.148
53.410
54.120
55.164
56.252
54.493
52.130
51.653
50.670
49.790
51.126
50.101
49.709
50.643
50.887
50.200
48.695
48.252
50.875
50.735
51.561
51.206
49.980
48.879
49.870
47.781
46.370
46.108
46.716
45.695
46.761
47.966
45.284
44.804
45.892
45.821
43.965
42.688
42.452
15.834
16.206
15.402
15.159
14.252
12.940
12.324
14.003
13.008
13.305
12.042
11.448
12.503
11.251
10.317
10.736
11.543
12.412
12.983
11.601
9.063
8.133
7.237
6.445
7.274
8.076
6.642
7.244
6.287
5.283
5.631
6.919
7.993
8.263
9.275
4.056
2.820
2.852
3.832
1.815
0.304
-0.400
-0.023
-0.136
-0.554
0.182
1.964
2.140
2.010
1.213
1.015
-0.031
0.790
2.946
2.954
3.160
2.663
1.747
1.785
0.800
24.036
25.236
24.521
20.128
19.260
19.952
20.459
17.947
16.989
15.626
14.891
15.493
20.009
20.672
19.697
19.072
21.766
22.918
23.597
23.870
19.532
18.630
19.612
20.207
17.857
17.423
16.676
19.943
20.940
20.393
19.595
22.219
22.181
23.572
21.627
20.891
20.528
20.743
21.313
21.460
21.371
22.448
23.821
24.382
23.723
25.671
20.364
20.624
22.101
22.833
19.919
19.945
19.559
22.546
23.909
24.961
26.094
24.187
23.392
22.474
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
24.84
23.11
21.65
28.27
29.82
29.50
29.65
31.08
33.00
35.05
35.61
33.51
26.73
24.66
26.44
28.52
21.34
17.03
12.13
14.44
27.76
26.45
22.62
24.21
29.09
32.53
31.82
20.96
21.53
21.29
19.03
21.50
16.60
19.34
17.63
20.17
20.64
20.19
23.11
22.97
29.25
29.80
33.93
35.93
34.30
36.21
19.14
19.92
21.19
20.99
17.62
20.24
19.45
24.92
26.87
26.79
25.29
28.80
28.01
30.74
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
9466
9467
9468
9469
9470
9471
9472
9473
9474
9475
9476
9477
9478
9479
9480
9481
9482
9483
9484
9485
9486
9487
9488
9489
9490
9491
9492
9493
9494
9495
9496
9497
9498
9499
9500
9501
9502
9503
9504
9505
9506
9507
9508
9509
9510
9511
9512
9513
9514
9515
9516
9517
9518
9519
9520
9521
9522
9523
9524
9525
CD2
CE1
CE2
CZ
OH
N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG1
CG2
CD1
N
CA
C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA
C
O
TYR
TYR
TYR
TYR
TYR
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLY
GLY
GLY
GLY
MET
MET
MET
MET
MET
MET
MET
MET
ILE
ILE
ILE
ILE
ILE
ILE
ILE
ILE
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
ASN
ASN
ASN
ASN
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
576
576
576
576
576
577
577
577
577
577
577
577
577
577
578
578
578
578
579
579
579
579
579
579
579
579
580
580
580
580
580
580
580
580
581
581
581
581
581
581
581
581
582
582
582
582
582
582
582
582
582
582
582
582
582
582
583
583
583
583
41.703
41.181
40.427
40.165
38.858
46.873
47.983
47.888
47.529
49.287
50.519
51.777
51.684
52.982
48.214
48.287
49.756
50.293
50.482
51.872
51.796
50.772
52.761
52.768
54.078
54.196
52.801
52.790
54.202
55.160
52.666
51.260
53.144
51.043
54.405
55.739
56.075
55.389
55.758
55.029
54.847
55.735
57.164
57.543
58.683
59.685
57.973
58.679
58.148
59.920
59.095
60.153
60.878
61.365
62.110
62.347
58.548
59.523
60.834
61.693
2.660
0.572
2.472
1.408
1.171
3.953
4.199
5.557
6.546
4.197
4.264
4.028
3.584
4.313
5.574
6.790
6.849
5.798
7.947
8.052
8.824
9.480
8.811
8.321
9.049
7.787
8.813
9.615
10.169
9.452
8.758
8.331
9.510
7.426
11.380
11.857
12.761
13.736
12.652
12.124
13.235
10.941
12.467
13.198
14.008
13.480
12.160
12.658
13.642
12.254
13.877
13.088
11.359
13.107
11.347
12.239
15.326
16.302
16.230
17.070
23.743
21.996
23.278
22.419
21.984
24.592
25.474
26.111
25.470
24.703
25.577
24.757
23.606
25.290
27.390
28.145
28.539
28.929
28.354
28.794
30.101
30.327
27.809
26.356
25.346
24.138
30.970
32.179
32.018
32.321
33.434
33.652
34.647
34.883
31.544
31.334
32.490
32.780
30.045
28.830
27.818
28.208
33.160
34.346
33.839
33.368
35.415
36.668
37.453
37.078
38.339
38.143
36.660
38.765
37.292
38.320
34.034
33.567
34.277
34.060
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
31.88
33.46
36.31
36.80
40.08
27.74
31.04
31.04
30.68
30.42
32.18
35.51
33.72
34.18
29.83
24.75
21.11
22.06
19.26
17.42
15.31
15.35
18.97
20.18
21.16
17.93
10.49
9.52
10.44
12.89
7.24
6.55
9.26
4.87
9.83
13.95
15.10
15.96
17.54
17.69
15.83
17.32
15.62
17.17
19.87
19.20
17.90
20.09
20.60
19.74
18.84
17.35
23.67
21.40
24.62
25.59
22.99
23.60
23.29
25.07
C
C
C
C
O
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
C
C
S
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
C
C
C
N
C
C
O
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
TER
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
9526
9527
9528
9529
9530
9531
9532
9533
9534
9535
9536
9537
9538
9539
9540
9541
9542
9543
9544
9545
9546
9547
9548
9549
9550
9551
9552
9553
9554
9555
9556
9557
9558
9559
9560
9561
9562
9563
9564
9565
9566
9567
9568
9569
9570
9571
9572
9573
9574
9575
9576
9577
9578
9579
9580
9581
9582
9583
9584
9585
CB
CG
OD1
ND2
N
CA
C
O
N
CA
C
O
CB
CG
CD
NE
CZ
NH1
NH2
OXT
C11
C21
O21
C31
O31
C41
O41
C51
O51
C61
O61
C12
C22
O22
C32
O32
C42
O42
C52
O52
C62
O62
C13
C23
O23
C33
O33
C43
O43
C53
O53
C63
O63
C14
C24
O24
C34
O34
C44
ASN
ASN
ASN
ASN
GLY
GLY
GLY
GLY
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
583
583
583
583
584
584
584
584
585
585
585
585
585
585
585
585
585
585
585
585
585
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
58.969
59.110
59.025
59.384
60.995
62.267
62.426
63.274
61.744
61.977
60.868
60.678
62.209
63.447
63.481
62.253
61.706
62.393
60.439
60.180
17.700
18.283
17.565
19.593
15.260
15.105
15.991
15.562
17.128
17.900
17.744
18.626
19.358
19.495
20.853
21.130
22.363
23.421
22.539
16.715
33.651
35.039
36.042
35.107
35.153
35.820
37.049
37.833
37.269
38.473
39.529
40.383
38.079
37.197
36.525
35.775
35.749
36.230
35.321
39.497
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
26.28
32.07
34.67
34.13
24.12
27.55
28.44
30.35
29.25
29.56
29.19
28.91
31.41
33.96
37.50
40.76
42.21
43.46
40.03
27.77
C
C
O
N
N
C
C
O
N
C
C
O
C
C
C
N
C
N
N
O
39.077
37.790
37.531
36.593
35.450
36.852
35.823
38.247
39.291
38.665
39.321
35.369
33.907
33.652
33.597
32.201
34.018
33.724
35.467
35.611
35.956
35.286
32.740
31.359
30.703
31.452
30.154
32.356
33.060
33.657
33.396
34.296
35.411
32.857
32.088
30.941
32.979
32.323
34.313
58.096
58.453
59.846
57.694
57.947
56.179
55.581
55.871
56.696
54.432
54.276
54.415
54.759
56.126
54.489
54.682
53.060
53.207
52.793
53.060
51.366
50.551
52.439
52.877
53.546
53.812
54.018
53.266
54.317
52.611
51.783
51.687
51.110
54.139
55.365
55.609
56.613
57.681
56.335
52.284
51.518
51.581
52.087
51.275
52.159
52.994
52.772
52.195
52.515
51.242
52.377
52.706
52.419
54.182
54.413
54.596
56.034
54.148
52.733
54.393
53.418
56.943
57.399
56.337
58.608
59.158
59.715
60.300
59.168
58.012
60.197
59.531
61.650
62.191
61.381
62.204
62.877
62.888
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
49.61
48.70
50.53
48.23
53.18
46.59
46.12
47.11
48.63
47.75
48.15
49.11
51.56
53.88
50.46
51.18
49.07
50.39
47.00
49.52
40.84
36.98
52.10
53.11
55.54
52.46
53.82
49.23
46.67
49.24
51.35
49.79
45.86
39.66
38.95
33.35
37.51
38.01
37.59
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
9586
9587
9588
9589
9590
9591
9592
9593
9594
9595
9596
9597
9598
9599
9600
9601
9602
9603
9604
9605
9606
9607
9608
9609
9610
9611
9612
9613
9614
9615
9616
9617
9618
9619
9620
9621
9622
9623
9624
9625
9626
9627
9628
9629
9630
9631
9632
9633
9634
9635
9636
9637
9638
9639
9640
9641
9642
9643
9644
9645
O44
C54
O54
C64
O64
C15
C25
O25
C35
O35
C45
O45
C55
O55
C65
O65
C16
C26
O26
C36
O36
C46
O46
C56
O56
C66
O66
C17
C27
O27
C37
O37
C47
O47
C57
O57
C67
O67
C11
C21
O21
C31
O31
C41
O41
C51
O51
C61
O61
C12
C22
O22
C32
O32
C42
O42
C52
O52
C62
O62
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
A
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
601
701
701
701
701
701
701
701
701
701
701
701
701
701
701
701
701
701
701
701
701
701
701
35.144
34.979
34.112
36.339
36.310
35.400
35.388
34.045
36.186
36.213
37.625
38.177
37.602
36.744
38.993
39.456
39.429
39.390
38.270
39.319
39.261
40.535
40.325
40.681
40.594
42.007
42.765
41.422
40.872
40.273
39.837
39.461
40.369
39.176
40.992
41.940
41.753
41.764
13.954
15.239
15.451
16.451
17.598
16.241
17.362
14.849
13.787
14.482
14.424
18.079
19.567
19.723
20.203
21.608
19.914
20.194
18.406
17.949
18.014
18.995
57.503
55.140
53.984
54.757
54.981
58.272
59.784
60.245
60.179
61.592
59.629
59.776
58.108
57.794
57.547
57.952
60.528
61.797
62.598
61.413
62.586
60.539
60.012
59.345
59.765
58.589
58.919
60.297
61.190
62.347
60.447
61.260
59.106
58.323
58.286
59.084
57.058
56.027
6.621
6.600
5.319
6.979
7.073
8.309
8.479
8.363
7.924
9.774
10.690
9.721
9.462
8.760
8.646
8.549
9.278
8.244
9.570
10.368
10.308
11.200
62.764
62.211
62.312
62.794
64.220
63.768
63.621
63.492
62.381
62.284
62.444
61.165
62.729
63.859
63.059
64.351
61.097
60.240
60.586
58.763
57.962
58.369
57.027
59.357
60.750
59.189
58.003
56.098
54.983
55.553
54.136
53.034
53.611
53.266
54.768
55.537
54.285
55.285
38.879
38.034
37.465
38.884
38.046
39.626
40.450
40.314
39.429
40.731
39.614
40.263
39.989
38.768
41.123
40.901
42.501
43.419
42.640
41.522
43.917
44.480
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
34.10
40.15
38.94
44.19
46.07
36.30
40.56
41.47
41.89
42.42
41.27
47.10
38.08
36.58
37.90
38.87
48.54
47.72
44.98
47.88
49.82
49.44
51.44
50.67
49.17
52.96
53.18
49.60
49.87
49.48
49.44
51.02
49.18
50.06
46.61
49.24
43.11
40.34
48.46
49.05
51.96
48.27
47.65
48.89
47.13
49.58
49.86
49.77
50.83
48.83
48.11
49.31
47.34
43.02
47.24
49.22
48.60
48.27
46.43
43.97
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
9646
9647
9648
9649
9650
9651
9652
9653
9654
9655
9656
9657
9658
9659
9660
9661
9662
9663
9664
9665
9666
9667
9668
9669
9670
9671
9672
9673
9674
9675
9676
9677
9678
9679
9680
9681
9682
9683
9684
9685
9686
9687
9688
9689
9690
9691
9692
9693
9694
9695
9696
9697
9698
9699
9700
9701
9702
9703
9704
9705
C13
C23
O23
C33
O33
C43
O43
C53
O53
C63
O63
C14
C24
O24
C34
O34
C44
O44
C54
O54
C64
O64
C15
C25
O25
C35
O35
C45
O45
C55
O55
C65
O65
C16
C26
O26
C36
O36
C46
O46
C56
O56
C66
O66
C17
C27
O27
C37
O37
C47
O47
C57
O57
C67
O67
O
O
O
O
O
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
BCD
HOH
HOH
HOH
HOH
HOH
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
B 701
A1002
A1003
A1005
A1019
A1021
21.415
22.501
23.021
21.951
23.028
21.155
20.463
20.225
20.890
19.811
18.938
20.905
21.876
22.857
21.127
21.998
19.938
19.180
19.040
19.800
17.794
18.054
18.482
18.570
19.917
17.670
17.715
16.219
15.918
16.178
17.131
14.802
14.612
14.591
14.389
15.515
14.167
14.000
12.939
12.931
13.061
13.418
11.765
11.913
11.903
12.572
13.395
13.423
13.905
12.636
13.722
11.914
11.155
10.920
9.540
3.543
24.690
3.467
15.591
2.257
8.550
7.509
7.116
6.281
5.430
6.642
5.448
7.871
8.931
8.490
9.613
4.998
3.800
4.025
2.495
1.380
2.315
1.375
3.550
4.723
3.499
2.648
0.221
-0.914
-1.069
-0.607
-1.698
-0.353
0.433
0.714
0.412
0.825
-0.200
0.094
-0.753
-1.586
0.160
-0.625
1.073
2.112
1.802
0.891
2.517
3.620
2.114
2.187
1.044
3.453
3.553
4.724
5.583
4.552
3.310
5.675
5.330
67.885
39.821
43.024
30.681
45.036
44.163
44.370
43.111
45.102
45.488
46.355
46.573
46.148
45.419
47.478
47.258
47.917
47.858
46.848
47.560
47.696
48.496
47.743
48.404
48.775
49.283
50.401
48.234
47.228
46.792
46.035
45.134
46.482
45.343
47.599
48.657
48.266
49.233
44.867
43.612
43.386
42.405
41.231
42.637
41.663
44.005
45.088
44.422
45.335
40.681
39.305
39.112
39.168
37.834
39.510
39.831
40.871
40.920
41.159
40.816
70.834
41.801
38.927
14.174
62.973
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
50.00
51.72
50.57
50.61
51.55
50.87
48.90
49.27
51.10
48.52
45.17
47.50
48.28
48.14
48.53
46.48
47.42
49.93
46.26
45.19
44.81
43.62
49.80
50.00
52.90
48.29
47.70
49.75
50.96
51.74
51.97
53.55
56.23
51.42
50.81
50.79
51.68
51.95
50.44
49.19
51.26
53.24
49.99
50.14
50.39
51.02
50.46
50.01
50.08
49.39
46.97
50.18
52.06
52.96
52.36
21.10
8.94
25.90
12.66
27.98
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
C
C
O
C
O
C
O
C
O
C
O
O
O
O
O
O
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
9706
9707
9708
9709
9710
9711
9712
9713
9714
9715
9716
9717
9718
9719
9720
9721
9722
9723
9724
9725
9726
9727
9728
9729
9730
9731
9732
9733
9734
9735
9736
9737
9738
9739
9740
9741
9742
9743
9744
9745
9746
9747
9748
9749
9750
9751
9752
9753
9754
9755
9756
9757
9758
9759
9760
9761
9762
9763
9764
9765
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
A1022
A1025
A1029
A1031
A1032
A1033
A1035
A1036
A1037
A1038
A1039
A1042
A1043
A1046
A1047
A1048
A1049
A1050
A1051
A1052
A1053
A1057
A1058
A1060
A1062
A1064
A1065
A1066
A1068
A1069
A1071
A1073
A1074
A1075
A1078
A1082
A1084
A1086
A1087
A1089
A1093
A1095
A1097
A1099
A1104
A1105
A1107
A1108
A1109
A1110
A1113
A1114
A1115
A1121
A1123
A1124
A1126
A1128
A1129
A1132
1.430
15.359
27.352
43.490
58.561
1.901
20.363
22.868
29.567
39.356
3.247
52.159
30.540
1.074
21.377
3.538
21.055
43.362
-12.255
31.235
17.834
40.427
-0.201
20.831
23.447
0.525
19.605
50.818
36.491
26.969
3.813
25.025
8.572
-5.635
18.872
4.668
27.815
40.039
9.253
4.516
9.723
26.938
47.253
3.468
-2.530
1.528
7.300
28.531
22.516
-10.671
18.391
14.112
9.598
28.456
19.407
40.058
27.639
4.855
12.857
-15.531
46.450
47.827
40.109
32.209
43.181
27.502
25.630
77.941
39.698
38.907
34.368
36.912
36.701
64.977
20.810
63.745
64.993
29.504
55.477
66.914
47.777
29.504
44.559
53.116
61.299
39.529
30.957
42.261
32.709
81.379
31.268
31.014
33.141
41.386
29.581
41.177
64.978
54.705
45.439
35.850
50.675
56.550
59.027
36.631
70.978
40.860
44.025
27.126
77.134
53.286
24.868
11.295
35.483
59.904
11.949
67.364
19.327
38.579
37.797
46.956
37.122
48.300
37.092
69.314
63.078
52.719
49.163
51.409
81.459
86.910
41.526
73.072
51.734
43.959
21.810
75.018
32.945
80.954
32.817
47.958
46.627
74.171
57.911
31.145
84.061
44.611
55.439
87.269
81.278
62.053
28.117
70.148
57.234
31.189
59.104
51.489
46.958
73.809
34.701
49.526
31.192
50.844
74.088
34.048
43.826
62.242
68.370
64.380
58.094
41.656
60.846
24.455
54.808
46.484
29.489
53.828
30.137
42.101
12.433
37.908
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
13.60
7.72
11.66
31.65
11.52
17.93
26.36
33.06
15.18
29.66
37.63
29.40
14.18
26.39
10.24
7.72
19.01
13.51
17.18
32.14
32.83
11.46
11.58
24.03
21.25
27.43
27.70
22.09
25.48
18.29
13.42
11.68
13.84
27.22
8.15
26.29
18.04
18.24
25.79
30.09
17.72
32.59
30.65
12.46
34.53
16.18
2.00
21.28
28.51
11.84
21.39
4.30
23.41
31.58
31.70
33.73
29.46
13.62
36.50
32.67
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
9766
9767
9768
9769
9770
9771
9772
9773
9774
9775
9776
9777
9778
9779
9780
9781
9782
9783
9784
9785
9786
9787
9788
9789
9790
9791
9792
9793
9794
9795
9796
9797
9798
9799
9800
9801
9802
9803
9804
9805
9806
9807
9808
9809
9810
9811
9812
9813
9814
9815
9816
9817
9818
9819
9820
9821
9822
9823
9824
9825
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
A1138
A1139
A1144
A1145
A1146
A1151
A1152
A1153
A1154
A1155
A1159
A1162
A1163
A1165
A1166
A1168
A1169
A1170
A1172
A1173
A1174
A1175
A1177
A1179
A1185
A1186
A1187
A1191
A1192
A1193
A1194
A1195
A1196
A1199
A1200
A1202
A1203
A1205
A1207
A1209
A1210
A1211
A1212
A1213
A1218
A1222
A1224
A1225
A1227
A1232
A1234
A1236
A1238
A1239
A1242
A1243
A1244
A1245
A1247
A1248
7.466
32.031
34.525
-2.442
34.028
49.110
-6.191
26.458
28.943
28.050
11.882
31.102
12.078
5.029
25.759
-18.295
37.706
24.213
7.032
4.986
0.572
26.161
14.332
-13.085
12.944
2.425
-1.013
21.349
45.645
7.857
1.700
27.761
34.570
2.459
16.921
35.477
23.762
23.509
13.311
27.096
25.003
12.001
5.951
16.844
10.415
15.473
-2.614
53.976
11.960
18.271
9.622
4.100
16.343
15.076
15.971
35.718
9.164
37.527
15.147
9.052
77.594
31.390
77.783
69.680
37.854
37.374
53.888
51.398
60.436
71.717
76.364
80.679
6.644
75.294
30.696
59.052
71.815
39.508
35.279
37.251
62.631
61.220
46.318
49.499
35.714
39.066
72.548
61.312
70.088
37.896
47.431
33.289
58.714
66.017
81.646
57.130
24.861
40.095
78.124
46.557
41.881
53.001
29.018
29.601
46.363
59.830
69.066
34.343
42.888
65.193
38.596
36.495
39.956
82.792
46.806
72.233
42.370
70.943
55.853
62.593
61.124
78.118
63.629
66.065
53.456
66.157
22.591
71.325
35.263
81.859
47.047
50.615
22.671
39.582
23.045
39.984
50.892
45.123
23.713
46.853
68.488
84.768
83.793
19.448
64.164
39.961
60.597
27.203
69.921
15.462
29.923
53.846
44.940
25.694
51.114
57.901
34.104
81.631
57.920
34.276
38.226
51.311
62.985
74.495
78.635
84.625
27.931
81.293
44.230
31.439
57.262
57.560
12.866
61.974
58.777
61.914
46.876
56.069
25.613
78.103
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
22.36
25.01
29.76
35.47
27.26
28.43
23.70
33.13
29.31
30.65
4.82
36.16
38.44
20.04
30.03
36.70
24.86
13.01
30.23
23.30
24.36
7.34
29.13
35.41
24.52
26.27
24.15
18.75
35.72
25.17
31.29
29.28
3.51
20.51
24.39
19.63
9.18
20.41
21.31
21.71
2.81
17.19
38.63
28.05
21.61
4.96
29.44
29.60
22.97
15.34
39.86
16.54
16.61
37.49
5.12
19.94
25.09
13.97
29.90
14.85
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
9826
9827
9828
9829
9830
9831
9832
9833
9834
9835
9836
9837
9838
9839
9840
9841
9842
9843
9844
9845
9846
9847
9848
9849
9850
9851
9852
9853
9854
9855
9856
9857
9858
9859
9860
9861
9862
9863
9864
9865
9866
9867
9868
9869
9870
9871
9872
9873
9874
9875
9876
9877
9878
9879
9880
9881
9882
9883
9884
9885
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
A1250
A1251
A1253
A1255
A1256
A1259
A1260
A1265
A1270
A1272
A1274
A1275
A1277
A1281
A1282
A1283
A1284
A1285
A1286
A1287
A1289
A1293
A1294
A1299
A1300
A1304
A1309
A1311
A1313
A1315
A1316
A1317
A1318
A1319
A1321
A1322
A1324
A1325
A1328
A1329
A1330
A1331
A1332
A1333
A1340
A1341
A1342
A1344
A1345
A1351
A1352
A1354
A1355
A1356
A1357
A1359
A1361
A1364
A1368
A1369
1.593
0.030
7.682
4.927
33.823
50.214
8.044
-16.774
34.981
-4.170
-10.249
-8.153
10.904
34.606
20.492
11.404
4.431
28.644
36.098
-6.008
20.705
21.823
9.605
44.709
15.202
5.930
20.736
30.295
18.643
8.347
3.067
29.678
24.066
13.510
-5.399
30.007
14.829
3.748
-1.145
9.268
49.316
24.504
20.605
24.523
7.083
7.519
27.147
4.265
-7.630
12.538
2.537
5.525
2.504
-6.815
20.486
29.048
26.607
4.128
23.604
14.728
47.558
68.941
12.050
74.544
27.659
56.349
20.902
50.405
63.650
57.251
55.710
42.884
31.687
70.306
47.247
42.860
40.702
76.496
41.061
48.177
25.728
78.226
39.886
57.355
31.312
36.293
27.090
27.447
64.468
26.510
57.521
80.234
82.246
4.904
35.594
54.625
84.422
33.524
58.008
46.705
45.173
45.422
51.816
51.389
42.262
48.663
32.917
46.816
36.721
38.816
10.381
37.665
38.453
41.204
18.145
52.824
43.699
59.474
62.944
56.696
33.378
67.335
29.791
50.510
79.869
76.909
27.830
19.224
64.522
59.333
43.513
30.863
69.587
56.811
48.083
58.364
33.972
77.107
83.025
33.540
20.613
75.517
44.314
73.260
75.965
66.661
58.872
84.429
36.936
18.033
24.638
62.531
70.874
30.047
52.977
50.863
50.517
65.044
62.737
72.141
71.500
35.696
44.233
32.341
65.028
71.087
41.708
41.909
48.403
9.439
42.647
24.151
14.651
48.976
38.804
35.888
36.752
27.256
32.275
86.400
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
17.19
16.86
17.87
22.64
19.13
30.38
37.51
25.87
17.55
23.36
22.81
19.15
23.63
22.24
16.28
6.90
36.03
19.26
34.88
13.08
24.05
34.27
34.11
20.90
28.85
21.63
33.88
18.10
19.87
38.17
22.73
10.73
36.11
33.41
17.92
33.95
29.71
27.86
35.69
13.26
39.44
14.85
26.51
28.41
17.17
27.67
25.40
18.03
30.30
33.78
20.71
20.44
32.07
29.28
12.92
22.82
30.84
25.14
15.39
36.26
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
9886
9887
9888
9889
9890
9891
9892
9893
9894
9895
9896
9897
9898
9899
9900
9901
9902
9903
9904
9905
9906
9907
9908
9909
9910
9911
9912
9913
9914
9915
9916
9917
9918
9919
9920
9921
9922
9923
9924
9925
9926
9927
9928
9929
9930
9931
9932
9933
9934
9935
9936
9937
9938
9939
9940
9941
9942
9943
9944
9945
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
A1377
A1378
A1379
A1381
A1382
A1384
A1387
A1388
A1392
A1393
A1394
A1395
A1396
A1398
A1399
A1402
A1403
A1405
A1406
A1410
A1413
A1414
A1419
A1420
A1421
A1423
A1426
A1428
A1429
A1431
A1434
A1435
A1436
A1437
A1441
A1442
A1443
A1445
A1446
A1447
A1449
A1450
A1451
A1452
A1458
A1460
A1461
A1470
A1474
A1475
A1476
A1478
A1479
A1480
A1484
A1486
A1487
A1488
A1489
A1490
34.225
19.181
2.614
17.922
11.050
11.214
23.726
42.003
8.116
30.782
6.361
21.096
1.055
-0.212
-1.194
4.945
-12.829
55.090
29.164
35.924
4.025
29.661
53.996
4.088
43.200
2.785
23.674
7.267
40.882
13.739
-0.005
41.427
51.123
29.518
20.596
5.819
8.641
18.126
21.323
-13.023
-10.109
44.531
23.279
5.609
40.706
20.595
7.948
47.047
20.712
2.108
27.958
24.350
30.549
-4.495
14.977
2.801
0.593
-0.092
1.206
12.111
71.590
50.480
25.035
52.216
41.447
47.163
26.771
68.883
27.708
71.821
14.641
69.164
32.759
68.215
67.726
36.668
61.026
33.428
45.517
44.223
35.740
28.299
39.734
32.441
45.636
36.594
61.851
28.859
68.987
10.605
21.710
57.542
31.692
69.109
36.693
20.572
14.539
31.649
69.097
43.535
47.723
35.237
47.489
61.792
64.535
28.598
35.777
48.071
62.649
73.676
56.367
33.753
49.883
52.774
41.204
68.885
33.898
30.329
24.080
83.332
59.563
46.217
54.286
31.869
42.115
37.244
41.548
77.306
22.508
80.748
28.283
29.837
48.249
26.610
56.069
19.983
31.557
87.305
85.015
86.255
44.101
60.751
84.074
10.100
83.503
8.153
29.501
56.714
66.400
30.123
39.135
66.929
86.268
50.856
56.824
25.281
31.207
76.441
40.017
44.784
40.239
76.612
49.236
23.860
60.894
53.686
30.563
61.306
83.005
51.407
57.047
46.461
71.825
58.340
45.852
48.068
63.662
9.415
37.558
58.300
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
33.24
26.60
32.02
17.97
26.09
15.76
28.84
11.14
22.51
18.72
21.47
31.69
14.55
34.09
28.68
34.88
22.74
15.15
38.94
33.41
28.25
28.75
23.25
17.33
27.75
21.46
30.39
24.46
26.03
34.92
27.08
23.29
28.12
14.94
31.49
17.22
20.56
26.84
24.84
25.83
21.86
31.95
27.01
27.38
31.15
25.84
19.23
30.46
11.90
33.22
36.38
24.40
32.87
18.74
18.29
32.52
30.18
35.24
32.57
26.87
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HETATM 9946
HETATM 9947
HETATM 9948
HETATM 9949
HETATM 9950
HETATM 9951
HETATM 9952
HETATM 9953
HETATM 9954
HETATM 9955
HETATM 9956
HETATM 9957
HETATM 9958
HETATM 9959
HETATM 9960
HETATM 9961
HETATM 9962
HETATM 9963
HETATM 9964
HETATM 9965
HETATM 9966
HETATM 9967
HETATM 9968
HETATM 9969
HETATM 9970
HETATM 9971
HETATM 9972
HETATM 9973
HETATM 9974
HETATM 9975
HETATM 9976
HETATM 9977
HETATM 9978
HETATM 9979
HETATM 9980
HETATM 9981
HETATM 9982
HETATM 9983
HETATM 9984
HETATM 9985
HETATM 9986
HETATM 9987
HETATM 9988
HETATM 9989
HETATM 9990
HETATM 9991
HETATM 9992
HETATM 9993
HETATM 9994
HETATM 9995
HETATM 9996
HETATM 9997
HETATM 9998
HETATM 9999
HETATM10000
HETATM10001
HETATM10002
HETATM10003
HETATM10004
HETATM10005
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
A1492
A1494
A1496
A1497
A1499
A1500
A1501
A1504
A1507
A1508
A1510
A1514
A1515
A1518
A1519
A1520
A1521
A1522
A1523
B1001
B1004
B1006
B1007
B1008
B1009
B1010
B1011
B1012
B1013
B1014
B1015
B1016
B1017
B1018
B1020
B1023
B1024
B1026
B1027
B1028
B1030
B1034
B1040
B1041
B1044
B1045
B1054
B1055
B1056
B1059
B1061
B1063
B1067
B1070
B1072
B1076
B1077
B1079
B1080
B1081
-16.871
-0.156
10.735
37.407
17.341
6.708
3.108
44.233
29.415
19.680
19.320
28.813
38.316
55.343
28.734
23.845
38.654
20.332
46.428
38.792
32.196
35.207
34.765
28.741
23.174
21.683
56.712
21.243
45.085
26.724
25.667
25.457
38.862
24.858
42.889
23.946
19.576
31.785
33.231
29.371
28.610
55.621
59.647
45.243
35.768
67.170
22.721
49.602
32.058
32.964
37.649
40.585
51.638
42.184
29.146
61.374
29.274
24.623
52.995
40.488
53.051
42.860
47.565
39.991
61.497
60.674
27.054
33.630
29.116
22.243
30.681
33.927
64.022
48.923
39.102
15.491
47.804
74.817
31.820
17.867
25.742
56.423
4.761
43.136
24.877
-0.580
3.018
-16.895
24.483
28.885
27.363
-1.263
15.765
28.001
22.874
4.657
-23.707
31.108
-13.006
26.555
-11.496
2.828
28.696
10.621
-17.310
16.679
10.414
30.772
40.408
37.673
25.561
23.373
19.993
-9.537
27.770
27.222
27.416
-2.448
25.736
19.981
36.829
52.414
25.135
63.128
56.383
26.901
8.133
63.966
77.879
53.284
49.711
82.342
50.734
74.721
49.574
26.908
62.917
58.766
69.837
49.559
36.133
29.109
17.415
24.350
48.521
33.633
15.301
40.180
47.922
34.413
64.271
29.415
73.045
50.426
38.773
58.224
60.705
54.385
68.550
41.639
36.651
46.303
32.038
46.124
66.697
22.334
39.257
31.491
49.126
28.115
19.553
29.895
56.557
26.990
73.037
19.395
35.104
71.310
42.975
69.888
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
29.80
34.19
35.57
29.17
32.63
39.61
29.65
39.20
35.92
17.69
38.56
36.33
31.22
24.01
24.89
27.57
24.45
26.29
32.07
15.17
11.67
19.29
35.32
14.10
27.02
37.19
30.21
25.02
33.26
28.48
2.97
26.33
17.61
9.46
27.59
30.98
32.31
5.44
24.32
18.03
26.12
38.30
35.74
34.68
17.25
21.85
17.97
11.70
17.94
6.51
12.35
23.39
26.52
30.68
31.45
17.23
13.34
7.11
25.32
25.98
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HETATM10006
HETATM10007
HETATM10008
HETATM10009
HETATM10010
HETATM10011
HETATM10012
HETATM10013
HETATM10014
HETATM10015
HETATM10016
HETATM10017
HETATM10018
HETATM10019
HETATM10020
HETATM10021
HETATM10022
HETATM10023
HETATM10024
HETATM10025
HETATM10026
HETATM10027
HETATM10028
HETATM10029
HETATM10030
HETATM10031
HETATM10032
HETATM10033
HETATM10034
HETATM10035
HETATM10036
HETATM10037
HETATM10038
HETATM10039
HETATM10040
HETATM10041
HETATM10042
HETATM10043
HETATM10044
HETATM10045
HETATM10046
HETATM10047
HETATM10048
HETATM10049
HETATM10050
HETATM10051
HETATM10052
HETATM10053
HETATM10054
HETATM10055
HETATM10056
HETATM10057
HETATM10058
HETATM10059
HETATM10060
HETATM10061
HETATM10062
HETATM10063
HETATM10064
HETATM10065
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
B1083
B1085
B1088
B1090
B1091
B1092
B1094
B1096
B1098
B1100
B1101
B1102
B1103
B1106
B1111
B1112
B1116
B1117
B1118
B1119
B1120
B1122
B1125
B1127
B1130
B1131
B1133
B1134
B1135
B1136
B1137
B1140
B1141
B1142
B1143
B1147
B1148
B1149
B1150
B1156
B1157
B1158
B1160
B1161
B1164
B1167
B1171
B1176
B1178
B1180
B1181
B1182
B1183
B1184
B1188
B1189
B1190
B1197
B1198
B1201
26.050
22.114
36.874
37.603
61.237
40.926
4.822
45.106
59.899
55.771
18.362
44.333
51.468
35.633
50.484
22.177
37.734
47.174
16.335
53.446
37.365
34.845
45.880
67.568
36.505
17.606
11.606
1.558
23.120
40.056
44.506
26.384
24.955
21.495
21.677
33.651
47.812
48.902
54.893
33.342
39.395
15.917
44.504
51.671
47.331
34.926
18.763
19.338
49.630
44.213
65.152
53.219
29.132
24.816
29.064
23.773
21.913
10.121
48.431
51.410
18.413
-2.230
-23.014
-15.349
24.705
-13.529
0.915
50.636
14.235
9.792
-21.853
-11.117
21.152
23.471
24.206
6.761
-19.161
-10.778
24.769
16.909
28.439
30.501
-5.575
7.097
23.459
-21.440
24.753
1.685
1.921
30.433
12.931
-5.731
19.827
-21.776
-22.648
-12.475
5.501
-15.052
11.977
-12.183
58.294
-20.453
35.492
40.650
34.626
33.214
-23.456
-20.308
20.433
-12.179
28.635
-9.951
-23.049
-25.508
-14.309
27.522
20.408
19.601
29.941
14.477
19.841
28.227
58.878
55.024
28.298
33.231
74.589
25.493
42.624
48.998
55.719
72.981
14.575
60.453
28.912
72.834
50.353
73.692
65.113
51.546
51.684
62.888
26.873
25.196
69.715
64.783
62.813
73.350
31.824
22.867
12.920
67.903
75.313
52.960
48.181
63.476
60.236
55.598
47.571
29.126
40.824
33.459
14.081
36.205
14.496
54.367
49.572
49.544
10.210
68.405
34.903
36.352
63.920
55.516
24.887
62.295
72.977
65.943
56.704
8.006
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
31.61
27.09
25.54
21.39
24.62
38.90
30.02
39.37
20.26
20.33
17.73
18.79
26.51
29.91
13.31
20.14
18.67
26.85
36.01
21.81
4.99
21.46
10.34
19.43
23.55
23.09
27.76
35.75
27.31
7.48
28.14
25.35
25.28
19.40
24.63
20.32
31.98
15.10
25.45
31.18
26.09
24.56
19.70
18.91
29.41
19.74
17.96
30.70
21.78
37.25
34.75
26.37
29.87
18.00
25.57
31.27
24.12
33.44
24.25
19.24
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HETATM10066
HETATM10067
HETATM10068
HETATM10069
HETATM10070
HETATM10071
HETATM10072
HETATM10073
HETATM10074
HETATM10075
HETATM10076
HETATM10077
HETATM10078
HETATM10079
HETATM10080
HETATM10081
HETATM10082
HETATM10083
HETATM10084
HETATM10085
HETATM10086
HETATM10087
HETATM10088
HETATM10089
HETATM10090
HETATM10091
HETATM10092
HETATM10093
HETATM10094
HETATM10095
HETATM10096
HETATM10097
HETATM10098
HETATM10099
HETATM10100
HETATM10101
HETATM10102
HETATM10103
HETATM10104
HETATM10105
HETATM10106
HETATM10107
HETATM10108
HETATM10109
HETATM10110
HETATM10111
HETATM10112
HETATM10113
HETATM10114
HETATM10115
HETATM10116
HETATM10117
HETATM10118
HETATM10119
HETATM10120
HETATM10121
HETATM10122
HETATM10123
HETATM10124
HETATM10125
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
B1204
B1206
B1208
B1214
B1215
B1216
B1217
B1219
B1220
B1221
B1223
B1226
B1228
B1229
B1230
B1231
B1233
B1235
B1237
B1240
B1241
B1246
B1249
B1252
B1254
B1257
B1258
B1261
B1262
B1263
B1264
B1266
B1267
B1268
B1269
B1271
B1273
B1276
B1278
B1279
B1280
B1288
B1290
B1291
B1292
B1295
B1296
B1297
B1298
B1301
B1302
B1303
B1305
B1306
B1307
B1308
B1310
B1312
B1314
B1320
30.665
26.620
47.924
43.011
25.677
25.484
44.317
51.983
50.180
49.705
25.878
26.392
46.218
38.669
34.770
54.750
43.290
45.895
52.752
54.496
48.207
37.411
52.101
26.193
51.473
34.586
39.606
37.641
37.827
44.201
36.451
38.708
58.568
55.579
56.042
38.611
42.607
60.777
28.295
27.726
40.521
36.180
32.217
35.410
29.573
-4.159
57.812
54.699
36.038
41.775
47.858
30.749
32.666
11.288
19.060
69.610
46.139
22.576
68.574
67.841
40.013
24.044
24.394
14.772
22.248
6.935
25.523
-7.664
38.415
2.666
6.431
0.495
45.794
-14.938
32.943
-6.746
13.340
21.725
-3.886
-0.120
-13.305
35.134
29.616
36.316
25.420
18.421
-19.873
22.419
18.555
26.538
-22.096
-28.048
17.969
20.062
3.059
-8.514
36.732
0.782
41.257
19.529
36.283
15.412
31.160
-11.063
27.628
-1.604
4.265
35.425
-3.463
6.761
7.998
-8.745
42.409
-1.893
-20.236
5.976
-9.841
-17.928
16.411
27.182
44.944
38.038
51.757
11.457
19.923
32.780
29.690
59.953
43.175
28.862
42.051
24.661
28.275
30.852
49.918
37.257
46.274
44.017
36.248
26.497
73.186
55.746
53.251
41.710
35.131
72.166
35.437
64.913
10.171
22.284
43.548
41.084
43.212
46.738
36.824
28.549
12.515
25.781
33.685
38.873
21.155
8.487
20.515
71.819
21.672
55.690
44.389
48.077
20.749
64.245
51.545
31.019
46.899
37.781
32.859
23.133
68.996
42.655
26.046
16.208
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
19.26
14.83
15.92
16.47
26.41
19.10
13.00
14.51
16.26
20.27
12.54
21.11
19.01
35.31
20.50
19.04
23.39
32.94
23.18
35.93
35.86
12.14
32.47
12.48
18.80
31.47
25.34
33.14
21.06
15.68
14.10
25.49
32.90
21.90
16.59
30.14
14.64
26.73
11.53
22.87
33.24
28.65
29.03
28.99
10.96
25.83
22.69
22.85
25.39
22.13
32.75
32.12
26.54
28.92
33.76
34.89
25.18
29.40
26.75
21.95
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HETATM10126
HETATM10127
HETATM10128
HETATM10129
HETATM10130
HETATM10131
HETATM10132
HETATM10133
HETATM10134
HETATM10135
HETATM10136
HETATM10137
HETATM10138
HETATM10139
HETATM10140
HETATM10141
HETATM10142
HETATM10143
HETATM10144
HETATM10145
HETATM10146
HETATM10147
HETATM10148
HETATM10149
HETATM10150
HETATM10151
HETATM10152
HETATM10153
HETATM10154
HETATM10155
HETATM10156
HETATM10157
HETATM10158
HETATM10159
HETATM10160
HETATM10161
HETATM10162
HETATM10163
HETATM10164
HETATM10165
HETATM10166
HETATM10167
HETATM10168
HETATM10169
HETATM10170
HETATM10171
HETATM10172
HETATM10173
HETATM10174
HETATM10175
HETATM10176
HETATM10177
HETATM10178
HETATM10179
HETATM10180
HETATM10181
HETATM10182
HETATM10183
HETATM10184
HETATM10185
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
HOH
B1323
B1326
B1327
B1334
B1335
B1336
B1337
B1338
B1339
B1343
B1346
B1347
B1348
B1349
B1350
B1353
B1358
B1360
B1362
B1363
B1365
B1366
B1367
B1370
B1371
B1372
B1373
B1374
B1375
B1376
B1380
B1383
B1385
B1386
B1389
B1390
B1391
B1397
B1400
B1401
B1404
B1407
B1408
B1409
B1411
B1412
B1415
B1416
B1417
B1418
B1422
B1424
B1425
B1427
B1430
B1432
B1433
B1438
B1439
B1440
38.715
56.258
55.909
30.423
40.110
57.161
43.589
46.534
12.658
4.558
25.152
23.403
26.376
27.549
54.014
7.407
64.837
43.303
-1.304
26.940
40.913
10.699
47.802
33.255
7.496
37.705
9.202
51.068
14.883
43.888
3.887
16.155
27.335
30.424
37.281
27.597
37.243
14.094
65.390
28.883
49.525
37.336
14.565
43.232
9.224
6.553
33.996
52.469
44.740
53.014
40.053
46.422
27.516
29.450
35.203
62.120
45.824
47.287
4.108
23.608
-24.662
36.216
4.485
38.400
-2.801
35.544
-12.451
-15.490
-9.453
7.413
22.896
6.199
-11.005
8.806
4.290
21.023
21.033
3.079
1.070
29.228
-17.130
3.336
-6.876
53.987
7.132
13.120
-8.523
42.616
-22.289
-25.982
8.022
-16.199
-12.802
-0.759
-21.687
16.928
28.612
-16.085
25.471
-24.936
44.574
24.788
-18.538
-19.179
14.987
17.928
40.353
-4.358
5.565
0.463
11.359
43.417
27.525
0.393
-18.673
16.135
15.960
26.731
13.499
11.562
44.060
44.651
26.242
47.309
70.650
41.366
49.600
46.571
44.680
76.036
27.034
40.198
66.922
74.801
22.068
73.415
39.888
66.821
60.779
20.966
54.371
73.011
25.057
30.476
76.518
9.276
48.050
46.998
63.999
43.080
60.102
46.561
63.604
15.637
54.261
22.738
19.885
57.524
16.706
68.467
49.221
57.647
45.563
48.098
76.740
73.189
51.946
60.611
65.262
28.923
50.241
50.676
53.773
73.901
35.915
14.678
9.995
62.498
54.898
56.027
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
24.85
35.65
22.32
17.43
31.94
37.23
14.27
25.98
34.30
32.28
29.34
34.69
38.61
21.77
27.52
27.20
36.30
30.43
5.46
31.02
6.81
29.27
28.20
18.11
7.89
22.88
29.60
19.65
23.57
16.44
35.75
31.17
32.17
38.17
12.26
31.49
32.83
35.94
38.18
37.64
32.95
24.92
28.74
25.93
35.37
21.25
27.62
22.56
17.75
21.08
34.93
19.09
32.85
24.35
24.07
29.88
28.10
27.31
22.27
36.98
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
HETATM10186
HETATM10187
HETATM10188
HETATM10189
HETATM10190
HETATM10191
HETATM10192
HETATM10193
HETATM10194
HETATM10195
HETATM10196
HETATM10197
HETATM10198
HETATM10199
HETATM10200
HETATM10201
HETATM10202
HETATM10203
HETATM10204
HETATM10205
HETATM10206
HETATM10207
HETATM10208
HETATM10209
HETATM10210
HETATM10211
HETATM10212
HETATM10213
HETATM10214
HETATM10215
HETATM10216
HETATM10217
HETATM10218
HETATM10219
HETATM10220
HETATM10221
HETATM10222
HETATM10223
CONECT 9547
CONECT 9548
CONECT 9549
CONECT 9550
CONECT 9551
CONECT 9552
CONECT 9553
CONECT 9554
CONECT 9555
CONECT 9556
CONECT 9557
CONECT 9558
CONECT 9559
CONECT 9560
CONECT 9561
CONECT 9562
CONECT 9563
CONECT 9564
CONECT 9565
CONECT 9566
CONECT 9567
CONECT 9568
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
9548
9547
9548
9548
9550
9550
9552
9552
9547
9554
9556
9553
9558
9559
9559
9561
9561
9563
9563
9558
9565
9567
HOH B1444
HOH B1448
HOH B1453
HOH B1454
HOH B1455
HOH B1456
HOH B1457
HOH B1459
HOH B1462
HOH B1463
HOH B1464
HOH B1465
HOH B1466
HOH B1467
HOH B1468
HOH B1469
HOH B1471
HOH B1472
HOH B1473
HOH B1477
HOH B1481
HOH B1482
HOH B1483
HOH B1485
HOH B1491
HOH B1493
HOH B1495
HOH B1498
HOH B1502
HOH B1503
HOH B1505
HOH B1506
HOH B1509
HOH B1511
HOH B1512
HOH B1513
HOH B1516
HOH B1517
9555 9619
9549 9550
9551 9552
9553 9554
9558
9555 9556
9554
9557
9559 9566
9560 9561
9562 9563
9564 9565
9569
9566 9567
9565
9568
35.070
44.139
56.993
21.956
50.312
1.192
45.533
34.871
48.565
4.402
53.105
2.683
29.170
45.005
61.849
6.952
29.700
42.999
51.803
32.813
33.980
39.132
38.642
22.314
36.307
58.407
47.025
49.548
40.317
47.755
45.269
44.336
52.869
36.262
47.962
51.506
49.311
50.055
-24.826
-13.777
28.165
26.882
33.948
19.532
54.945
13.179
6.866
17.151
30.682
16.430
4.969
-24.358
33.740
3.834
14.651
23.637
11.816
-20.055
-9.470
1.834
14.732
10.644
56.472
26.672
-12.379
6.165
-24.959
29.298
5.782
29.377
-2.877
1.434
54.033
24.359
-15.071
-3.133
62.399
46.300
40.958
17.996
32.029
60.593
42.597
11.134
37.858
75.121
34.910
55.941
47.054
47.614
40.517
59.450
33.333
31.445
47.262
61.888
30.837
39.909
50.703
47.416
44.562
28.546
49.254
11.392
32.538
33.695
62.508
19.643
40.577
40.104
40.402
15.294
47.441
22.113
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
38.42
13.32
34.36
35.48
24.59
28.19
35.85
34.75
38.01
21.29
30.97
34.15
28.96
24.49
39.32
19.69
34.60
23.88
24.89
19.62
30.71
27.31
38.58
32.42
32.30
35.52
35.34
24.13
35.31
38.73
21.98
33.07
23.80
32.69
38.12
26.94
31.30
30.81
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
9569
9570
9571
9572
9573
9574
9575
9576
9577
9578
9579
9580
9581
9582
9583
9584
9585
9586
9587
9588
9589
9590
9591
9592
9593
9594
9595
9596
9597
9598
9599
9600
9601
9602
9603
9604
9605
9606
9607
9608
9609
9610
9611
9612
9613
9614
9615
9616
9617
9618
9619
9620
9621
9622
9623
9624
9625
9626
9627
9628
9564
9569
9570
9570
9572
9572
9574
9574
9569
9576
9578
9575
9580
9581
9581
9583
9583
9585
9585
9580
9587
9589
9586
9591
9592
9592
9594
9594
9596
9596
9591
9598
9600
9597
9602
9603
9603
9605
9605
9607
9607
9602
9609
9611
9608
9613
9614
9614
9616
9616
9547
9618
9613
9620
9622
9625
9624
9625
9625
9627
9570 9577
9571 9572
9573 9574
9575 9576
9580
9577 9578
9576
9579
9581 9588
9582 9583
9584 9585
9586 9587
9591
9588 9589
9587
9590
9592 9599
9593 9594
9595 9596
9597 9598
9602
9599 9600
9598
9601
9603 9610
9604 9605
9606 9607
9608 9609
9613
9610 9611
9609
9612
9614 9621
9615 9616
9617 9618
9619 9620
9618
9621 9622
9620
9623
9632 9696
9626 9627
9628 9629
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
CONECT
9629
9630
9631
9632
9633
9634
9635
9636
9637
9638
9639
9640
9641
9642
9643
9644
9645
9646
9647
9648
9649
9650
9651
9652
9653
9654
9655
9656
9657
9658
9659
9660
9661
9662
9663
9664
9665
9666
9667
9668
9669
9670
9671
9672
9673
9674
9675
9676
9677
9678
9679
9680
9681
9682
9683
9684
9685
9686
9687
9688
9627
9629
9629
9624
9631
9633
9630
9635
9636
9636
9638
9638
9640
9640
9635
9642
9644
9641
9646
9647
9647
9649
9649
9651
9651
9646
9653
9655
9652
9657
9658
9658
9660
9660
9662
9662
9657
9664
9666
9663
9668
9669
9669
9671
9671
9673
9673
9668
9675
9677
9674
9679
9680
9680
9682
9682
9684
9684
9679
9686
9630 9631
9635
9632 9633
9631
9634
9636 9643
9637 9638
9639 9640
9641 9642
9646
9643 9644
9642
9645
9647 9654
9648 9649
9650 9651
9652 9653
9657
9654 9655
9653
9656
9658 9665
9659 9660
9661 9662
9663 9664
9668
9665 9666
9664
9667
9669 9676
9670 9671
9672 9673
9674 9675
9679
9676 9677
9675
9678
9680 9687
9681 9682
9683 9684
9685 9686
9690
9687 9688
9686
9689
CONECT 9689 9688

CONECT 9690 9685 9691
CONECT 9691 9690 9692
CONECT 9692 9691
CONECT 9693 9691 9694
CONECT 9694 9693
CONECT 9695 9693 9696
CONECT 9696 9624 9695
CONECT 9697 9695 9698
CONECT 9698 9690 9697
CONECT 9699 9697 9700
CONECT 9700 9699
MASTER
530
0
END
</pre></body></html>
9698
9693
9695
9697
9699
45
64
610221
2 154
90

1G1Y PDB

Enviado por

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1G1Y PDB

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Formatos disponíveis

<!-- saved from url=(0037)http://www.pdb.org/pdb/files/1G1Y.

FIT IN THE HIGHEST RESOLUTION BIN.

NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.

CROSS-VALIDATED ESTIMATED COORDINATE ERROR.

ISOTROPIC THERMAL MODEL : NULL

OTHER REFINEMENT REMARKS: NULL

NUMBER OF UNIQUE REFLECTIONS

IN THE HIGHEST RESOLUTION SHELL.

WHERE NNN -> OPERATOR NUMBER

GEOMETRY AND STEREOCHEMISTRY

THIS ENTRY HAS

118 ANGLE DEVIATIONS.

AN RMSD GREATER THAN THIS VALUE

B 585 GLU SER GLY GLY LYS THR TRP LEU

ASP CYS LEU THR GLY

O LEU B 569 N LEU B 543

CISPEP 3 PHE B 273

47.702 2.478 57.315 1.00 23.50

CONECT 9689 9688

Você também pode gostar

1G1Y PDB

Enviado por

Dados do documento

Título original

Direitos autorais

Formatos disponíveis

Compartilhar este documento

Compartilhar ou incorporar documento

Opções de compartilhamento

Você considera este documento útil?

Este conteúdo é inapropriado?

Direitos autorais:

Formatos disponíveis

1G1Y PDB

Enviado por

Direitos autorais:

Formatos disponíveis

<!-- saved from url=(0037)http://www.pdb.org/pdb/files/1G1Y.

FIT IN THE HIGHEST RESOLUTION BIN.

NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.

CROSS-VALIDATED ESTIMATED COORDINATE ERROR.

ISOTROPIC THERMAL MODEL : NULL

OTHER REFINEMENT REMARKS: NULL

NUMBER OF UNIQUE REFLECTIONS

IN THE HIGHEST RESOLUTION SHELL.

WHERE NNN -&gt; OPERATOR NUMBER

GEOMETRY AND STEREOCHEMISTRY

THIS ENTRY HAS

118 ANGLE DEVIATIONS.

AN RMSD GREATER THAN THIS VALUE

B 585 GLU SER GLY GLY LYS THR TRP LEU

ASP CYS LEU THR GLY

O LEU B 569 N LEU B 543

CISPEP 3 PHE B 273

47.702 2.478 57.315 1.00 23.50

CONECT 9689 9688

Você também pode gostar

WHERE NNN -> OPERATOR NUMBER