HEADER

TITLE
TITLE
COMPND
COMPND
COMPND
COMPND
SOURCE
SOURCE
SOURCE
SOURCE
KEYWDS
EXPDTA
AUTHOR
REVDAT
REVDAT
REVDAT
REVDAT
REVDAT
REVDAT
JRNL
JRNL
JRNL
JRNL
JRNL
JRNL
JRNL
JRNL
REMARK
REMARK
REMARK
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HORMONE
17-OCT-77 1GCN
X-RAY ANALYSIS OF GLUCAGON AND ITS RELATIONSHIP TO RECEPTOR
2 BINDING
MOL_ID: 1;
2 MOLECULE: GLUCAGON;
3 CHAIN: A;
4 ENGINEERED: YES
MOL_ID: 1;
2 ORGANISM_SCIENTIFIC: SUS SCROFA;
3 ORGANISM_COMMON: PIG;
4 ORGANISM_TAXID: 9823
HORMONE
X-RAY DIFFRACTION
T.L.BLUNDELL,K.SASAKI,S.DOCKERILL,I.J.TICKLE
6 24-FEB-09 1GCN
1
VERSN
5 30-SEP-83 1GCN
1
REVDAT
4 31-DEC-80 1GCN
1
REMARK
3 22-OCT-79 1GCN
3
ATOM
2 29-AUG-79 1GCN
3
CRYST1
1 28-NOV-77 1GCN
0
AUTH K.SASAKI,S.DOCKERILL,D.A.ADAMIAK,I.J.TICKLE,
AUTH 2 T.BLUNDELL
TITL X-RAY ANALYSIS OF GLUCAGON AND ITS RELATIONSHIP TO
TITL 2 RECEPTOR BINDING.
REF
NATURE
V. 257 751 1975
REFN
ISSN 0028-0836
PMID 171582
DOI
10.1038/257751A0
1
1 REFERENCE 1
1 EDIT M.O.DAYHOFF
1 REF
ATLAS OF PROTEIN SEQUENCE
V. 5 125 1976
1 REF 2 AND STRUCTURE,SUPPLEMENT 2
1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, SILVER
1 PUBL 2 SPRING,MD.
1 REFN
ISSN 0-912466-05-7
2
2 RESOLUTION.
3.00 ANGSTROMS.
3
3 REFINEMENT.
3 PROGRAM
: NULL
3 AUTHORS
: NULL
3
3 DATA USED IN REFINEMENT.
3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.00
3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL
3 DATA CUTOFF
(SIGMA(F)) : NULL
3 DATA CUTOFF HIGH
(ABS(F)) : NULL
3 DATA CUTOFF LOW
(ABS(F)) : NULL
3 COMPLETENESS (WORKING+TEST) (%) : NULL
3 NUMBER OF REFLECTIONS
: NULL
3
3 FIT TO DATA USED IN REFINEMENT.
3 CROSS-VALIDATION METHOD
: NULL
3 FREE R VALUE TEST SET SELECTION : NULL
3 R VALUE
(WORKING SET) : NULL
3 FREE R VALUE
: NULL
3 FREE R VALUE TEST SET SIZE (%) : NULL
3 FREE R VALUE TEST SET COUNT
: NULL
3 ESTIMATED ERROR OF FREE R VALUE : NULL

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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
NULL
NULL
NULL
NULL
NULL
NULL
NULL
NULL
NULL

NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.

PROTEIN ATOMS
: 246
NUCLEIC ACID ATOMS
: 0
HETEROGEN ATOMS
: 0
SOLVENT ATOMS
: 0
B VALUES.
FROM WILSON PLOT
(A**2) : NULL
MEAN B VALUE
(OVERALL, A**2) : NULL
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)

:
:
:
:

NULL
NULL
NULL
NULL

ISOTROPIC THERMAL MODEL : NULL

ISOTROPIC THERMAL FACTOR RESTRAINTS.
RMS
SIGMA
MAIN-CHAIN BOND
(A**2) : NULL ; NULL
MAIN-CHAIN ANGLE
(A**2) : NULL ; NULL
SIDE-CHAIN BOND
(A**2) : NULL ; NULL
SIDE-CHAIN ANGLE
(A**2) : NULL ; NULL
NCS MODEL : NULL
NCS RESTRAINTS.
GROUP 1 POSITIONAL
GROUP 1 B-FACTOR
PARAMETER FILE 1 : NULL

RMS SIGMA/WEIGHT
(A) : NULL ; NULL
(A**2) : NULL ; NULL

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3
3
3
4
4
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
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
200
280
280
280
280

TOPOLOGY FILE 1

: NULL

OTHER REFINEMENT REMARKS: NULL

1GCN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
THIS ENTRY HAS BEEN PROCESSED BY BNL.
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

:
:
:
:
:

X-RAY DIFFRACTION
NULL
NULL
NULL
NULL

(Y/N) :
:
:
:
(M/L) :
(A) :
:
:

NULL
NULL
NULL
NULL
NULL
NULL
NULL
NULL

DETECTOR TYPE
:
DETECTOR MANUFACTURER
:
INTENSITY-INTEGRATION SOFTWARE :
DATA SCALING SOFTWARE
:

NULL
NULL
NULL
NULL

NUMBER OF UNIQUE REFLECTIONS

RESOLUTION RANGE HIGH
(A)
RESOLUTION RANGE LOW
(A)
REJECTION CRITERIA (SIGMA(I))

:
:
:
:

NULL
NULL
NULL
NULL

(%) :
:
(I) :
(I) :
SET :

NULL
NULL
NULL
NULL
NULL

OVERALL.
COMPLETENESS FOR RANGE
DATA REDUNDANCY
R MERGE
R SYM
<I/SIGMA(I)> FOR THE DATA

IN THE HIGHEST RESOLUTION SHELL.

HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
COMPLETENESS FOR SHELL
(%) : NULL
DATA REDUNDANCY IN SHELL
: NULL
R MERGE FOR SHELL
(I) : NULL
R SYM FOR SHELL
(I) : NULL
<I/SIGMA(I)> FOR SHELL
: NULL
DIFFRACTION PROTOCOL: NULL
METHOD USED TO DETERMINE THE STRUCTURE: NULL
SOFTWARE USED: NULL
STARTING MODEL: NULL
REMARK: NULL
CRYSTAL
SOLVENT CONTENT, VS (%): 50.74
MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.50

REMARK
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REMARK
REMARK
REMARK
REMARK
REMARK
REMARK

280
280
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290
290

CRYSTALLIZATION CONDITIONS: NULL

CRYSTALLOGRAPHIC SYMMETRY
SYMMETRY OPERATORS FOR SPACE GROUP: P 21 3
SYMOP
NNNMMM
1555
2555
3555
4555
5555
6555
7555
8555
9555
10555
11555
12555

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
Z,X,Y
Z+1/2,-X+1/2,-Y
-Z+1/2,-X,Y+1/2
-Z,X+1/2,-Y+1/2
Y,Z,X
-Y,Z+1/2,-X+1/2
Y+1/2,-Z+1/2,-X
-Y+1/2,-Z,X+1/2

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
23.55000
SMTRY2 2 0.000000 -1.000000 0.000000
0.00000
SMTRY3 2 0.000000 0.000000 1.000000
23.55000
SMTRY1 3 -1.000000 0.000000 0.000000
0.00000
SMTRY2 3 0.000000 1.000000 0.000000
23.55000
SMTRY3 3 0.000000 0.000000 -1.000000
23.55000
SMTRY1 4 1.000000 0.000000 0.000000
23.55000
SMTRY2 4 0.000000 -1.000000 0.000000
23.55000
SMTRY3 4 0.000000 0.000000 -1.000000
0.00000
SMTRY1 5 0.000000 0.000000 1.000000
0.00000
SMTRY2 5 1.000000 0.000000 0.000000
0.00000
SMTRY3 5 0.000000 1.000000 0.000000
0.00000
SMTRY1 6 0.000000 0.000000 1.000000
23.55000
SMTRY2 6 -1.000000 0.000000 0.000000
23.55000
SMTRY3 6 0.000000 -1.000000 0.000000
0.00000
SMTRY1 7 0.000000 0.000000 -1.000000
23.55000
SMTRY2 7 -1.000000 0.000000 0.000000
0.00000
SMTRY3 7 0.000000 1.000000 0.000000
23.55000
SMTRY1 8 0.000000 0.000000 -1.000000
0.00000
SMTRY2 8 1.000000 0.000000 0.000000
23.55000
SMTRY3 8 0.000000 -1.000000 0.000000
23.55000
SMTRY1 9 0.000000 1.000000 0.000000
0.00000
SMTRY2 9 0.000000 0.000000 1.000000
0.00000
SMTRY3 9 1.000000 0.000000 0.000000
0.00000
SMTRY1 10 0.000000 -1.000000 0.000000
0.00000
SMTRY2 10 0.000000 0.000000 1.000000
23.55000
SMTRY3 10 -1.000000 0.000000 0.000000
23.55000
SMTRY1 11 0.000000 1.000000 0.000000
23.55000
SMTRY2 11 0.000000 0.000000 -1.000000
23.55000

REMARK
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REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK

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
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

SMTRY3
SMTRY1
SMTRY2
SMTRY3

11
12
12
12

-1.000000
0.000000
0.000000
1.000000

0.000000
-1.000000
0.000000
0.000000

0.000000
0.000000
-1.000000
0.000000

0.00000
23.55000
0.00000
23.55000

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: MONOMERIC
APPLY THE FOLLOWING TO CHAINS: A
BIOMT1 1 1.000000 0.000000 0.000000
BIOMT2 1 0.000000 1.000000 0.000000
BIOMT3 1 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
TYR
TRP
TRP

CSSEQI
A 10
A 25
A 25

ATM1
CZ
CD1
NE1

RES
TYR
TRP
TRP

CSSEQI
A 10
A 25
A 25

ATM2
OH
NE1
CE2

DEVIATION
-0.387
0.287
0.109

REMARK: NULL
GEOMETRY AND STEREOCHEMISTRY
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

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

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

M RES
TRP
TRP
TRP
TRP

CSSEQI
A 25
A 25
A 25
A 25

ATM1
CG
CD1
NE1
NE1

ATM2
CD1
NE1
CE2
CE2

ATM3
NE1
CE2
CZ2
CD2

ANGL.
ANGL.
ANGL.
ANGL.

DEV.
DEV.
DEV.
DEV.

= 6.7 DEGREES
= -21.5 DEGREES
= -11.0 DEGREES
= 9.6 DEGREES

REMARK: NULL
GEOMETRY AND STEREOCHEMISTRY
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)
EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSICHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
M RES
SER
THR
SER
MET
ASN

CSSEQI
A 2
A 5
A 11
A 27
A 28

PSI
-57.57
54.62
9.62
-93.98
64.02

PHI
-21.14
-63.85
-51.97
-145.30
15.67

REMARK: NULL
GEOMETRY AND STEREOCHEMISTRY
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
AN RMSD GREATER THAN THIS VALUE
(M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
M RES CSSEQI
ASN A 28

RMS
0.08

TYPE
SIDE_CHAIN

REMARK: NULL
GEOMETRY AND STEREOCHEMISTRY
SUBTOPIC: MAIN CHAIN PLANARITY
THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY
TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER
10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;
C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
I=INSERTION CODE).
M RES
HIS
GLN
GLY

CSSEQI
A 1
A 3
A 4

ANGLE
19.48
-15.78
-17.23

REMARK
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REMARK
DBREF
SEQRES
SEQRES
SEQRES
HELIX
CRYST1
ORIGX1
ORIGX2
ORIGX3
SCALE1
SCALE2
SCALE3
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

500
THR A 5
-10.38
500
PHE A 6
-12.06
500
THR A 7
-14.66
500
SER A 11
-15.10
500
LYS A 12
14.46
500
ALA A 19
-10.92
500
GLN A 20
-13.40
500
VAL A 23
-15.87
500
LEU A 26
-14.56
500
MET A 27
-16.22
500
500 REMARK: NULL
1GCN A
1
29 UNP
P01274 GLUC_PIG
33
61
1 A 29 HIS SER GLN GLY THR PHE THR SER ASP TYR SER LYS TYR
2 A 29 LEU ASP SER ARG ARG ALA GLN ASP PHE VAL GLN TRP LEU
3 A 29 MET ASN THR
1 A PHE A
6 LEU A 26 1
47.100 47.100 47.100 90.00 90.00 90.00 P 21 3
12
0.021231 0.000000 0.000000
0.00000
0.000000 0.021231 0.000000
0.00000
0.000000 0.000000 0.021231
0.00000
0.021231 0.000000 0.000000
0.00000
0.000000 0.021231 0.000000
0.00000
0.000000 0.000000 0.021231
0.00000
1 N HIS A 1
49.668 24.248 10.436 1.00 25.00
2 CA HIS A 1
50.197 25.578 10.784 1.00 16.00
3 C HIS A 1
49.169 26.701 10.917 1.00 16.00
4 O HIS A 1
48.241 26.524 11.749 1.00 16.00
5 CB HIS A 1
51.312 26.048 9.843 1.00 16.00
6 CG HIS A 1
50.958 26.068 8.340 1.00 16.00
7 ND1 HIS A 1
49.636 26.144 7.860 1.00 16.00
8 CD2 HIS A 1
51.797 26.043 7.286 1.00 16.00
9 CE1 HIS A 1
49.691 26.152 6.454 1.00 17.00
10 NE2 HIS A 1
51.046 26.090 6.098 1.00 17.00
11 N SER A 2
49.788 27.850 10.784 1.00 16.00
12 CA SER A 2
49.138 29.147 10.620 1.00 15.00
13 C SER A 2
47.713 29.006 10.110 1.00 15.00
14 O SER A 2
46.740 29.251 10.864 1.00 15.00
15 CB SER A 2
49.875 29.930 9.569 1.00 16.00
16 OG SER A 2
49.145 31.057 9.176 1.00 19.00
17 N GLN A 3
47.620 28.367 8.973 1.00 15.00
18 CA GLN A 3
46.287 28.193 8.308 1.00 14.00
19 C GLN A 3
45.406 27.172 8.963 1.00 14.00
20 O GLN A 3
44.198 27.508 9.014 1.00 14.00
21 CB GLN A 3
46.489 27.963 6.806 1.00 18.00
22 CG GLN A 3
45.138 27.800 6.111 1.00 21.00
23 CD GLN A 3
45.304 27.952 4.603 1.00 24.00
24 OE1 GLN A 3
46.432 28.202 4.112 1.00 24.00
25 NE2 GLN A 3
44.233 27.647 3.897 1.00 26.00
26 N GLY A 4
46.014 26.394 9.871 1.00 14.00
27 CA GLY A 4
45.422 25.287 10.680 1.00 14.00
28 C GLY A 4
43.892 25.215 10.719 1.00 14.00
29 O GLY A 4
43.287 26.155 11.288 1.00 14.00
30 N THR A 5
43.406 23.993 10.767 1.00 14.00
31 CA THR A 5
42.004 23.642 10.443 1.00 12.00
32 C THR A 5
40.788 24.146 11.252 1.00 12.00
33 O THR A 5
39.804 23.384 11.410 1.00 12.00
34 CB THR A 5
41.934 22.202 9.889 1.00 14.00
35 OG1 THR A 5
41.080 21.317 10.609 1.00 15.00
36 CG2 THR A 5
43.317 21.556 9.849 1.00 15.00

21

N
C
C
O
C
C
N
C
C
N
N
C
C
O
C
O
N
C
C
O
C
C
C
O
N
N
C
C
O
N
C
C
O
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

37
38
39
40
41
42
43
44
45
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

N
CA
C
O
CB
CG
CD1
CD2
CE1
CE2
CZ
N
CA
C
O
CB
OG1
CG2
N
CA
C
O
CB
OG
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
OG
N
CA
C
O
CB
CG
CD
CE
NZ
N

PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
THR
THR
THR
THR
THR
THR
THR
SER
SER
SER
SER
SER
SER
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
SER
SER
SER
SER
SER
SER
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
LYS
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
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
9
9
10
10
10
10
10
10
10
10
10
10
10
10
11
11
11
11
11
11
12
12
12
12
12
12
12
12
12
13

40.628
39.381
38.156
37.231
39.407
38.187
36.889
38.386
35.813
37.306
36.019
38.341
37.249
36.324
35.111
37.884
37.940
37.073
36.964
36.286
35.575
35.203
37.291
37.917
35.723
35.004
33.532
32.645
35.556
36.280
36.088
36.821
33.316
31.967
31.203
29.980
31.951
30.613
30.563
29.463
29.377
28.272
28.226
27.365
31.796
31.146
30.463
29.615
32.004
32.013
30.402
29.792
28.494
27.597
30.811
30.482
31.413
31.243
32.121
28.583

25.463
25.950
25.684
25.002
27.425
27.923
27.518
28.862
27.967
29.328
28.871
25.794
25.666
24.452
24.637
25.743
27.122
25.003
23.356
22.063
21.813
20.650
20.958
21.247
22.783
22.803
23.121
22.360
23.874
23.230
22.010
23.974
24.220
24.742
23.973
23.772
26.230
26.678
26.886
26.824
27.275
27.214
27.452
27.683
23.909
23.418
22.048
21.759
23.615
24.995
21.619
20.460
20.817
19.943
20.013
18.661
18.365
16.937
16.717
21.742

11.441
12.104
11.232
11.719
12.584
13.430
13.163
14.419
13.909
15.177
14.928
9.956
8.991
9.101
9.387
7.628
7.317
6.585
9.442
9.486
10.813
11.111
9.189
7.943
11.694
12.977
12.749
13.210
13.919
15.096
15.324
15.951
12.040
11.748
10.685
10.885
11.367
10.713
9.350
11.461
8.733
10.848
9.483
9.060
9.491
8.250
8.303
7.422
6.998
6.632
9.544
10.189
10.932
10.980
11.224
11.833
12.999
13.498
14.652
11.894

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

12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
13.00
14.00
14.00
12.00
12.00
11.00
10.00
16.00
20.00
10.00
10.00
10.00
10.00
11.00
13.00
16.00
16.00
10.00
10.00
10.00
10.00
10.00
10.00
10.00
10.00
10.00
10.00
10.00
11.00
10.00
10.00
10.00
10.00
14.00
19.00
10.00
9.00
9.00
9.00
10.00
14.00
18.00
22.00
26.00
9.00

N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
C
O
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
O
N
C
C
O
C
C
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

97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156

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
OD1
OD2
N
CA
C
O
CB
OG
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

TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
TYR
LEU
LEU
LEU
LEU
LEU
LEU
LEU
LEU
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
SER
SER
SER
SER
SER
SER
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ARG
ALA
ALA
ALA
ALA
ALA

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

13
13
13
13
13
13
13
13
13
13
13
14
14
14
14
14
14
14
14
15
15
15
15
15
15
15
15
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
18
19
19
19
19
19

27.396
26.214
25.037
27.730
26.516
25.798
26.185
24.713
25.108
24.370
23.202
26.522
25.461
24.912
24.122
25.923
25.064
25.564
23.582
25.556
25.075
24.208
23.550
26.246
26.260
26.021
26.732
24.015
23.180
21.923
20.841
23.981
23.327
22.037
20.875
19.868
18.665
21.214
20.010
19.570
20.149
19.828
19.319
20.351
20.378
19.530
19.148
18.326
20.237
19.384
19.623
20.029
19.398
18.483
19.831
19.560
19.126
18.002
16.933
20.285

22.283
22.497
22.245
23.578
24.500
24.377
25.498
25.228
26.342
26.210
26.933
22.993
23.263
21.978
22.025
24.242
25.509
26.496
25.209
20.886
19.552
19.002
17.940
18.601
18.121
18.946
16.984
19.861
19.548
20.414
19.941
19.746
19.102
21.605
22.504
22.156
22.015
23.997
24.800
25.929
27.218
28.351
28.304
29.485
21.725
21.258
19.796
19.189
21.481
21.236
19.860
19.997
19.415
18.493
19.597
19.319
17.991
18.136
17.494
17.187

12.612
11.670
12.029
13.385
13.692
14.867
12.796
15.120
13.035
14.196
14.347
10.494
9.523
8.907
7.933
8.447
8.412
7.505
8.199
9.263
8.885
10.009
9.861
8.644
7.196
6.280
6.946
10.986
12.149
12.167
12.598
13.437
14.524
11.597
11.583
10.491
10.809
11.557
12.063
11.132
11.537
10.936
9.720
11.362
9.348
8.235
8.478
7.741
6.888
5.634
5.005
3.600
2.597
2.835
1.364
9.623
10.053
11.071
10.922
10.629

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

8.00
8.00
8.00
8.00
8.00
8.00
8.00
8.00
8.00
8.00
10.00
8.00
8.00
8.00
8.00
13.00
19.00
25.00
25.00
8.00
8.00
8.00
8.00
11.00
16.00
21.00
21.00
8.00
7.00
7.00
7.00
9.00
11.00
7.00
6.00
6.00
6.00
7.00
9.00
11.00
12.00
13.00
14.00
14.00
6.00
5.00
5.00
5.00
8.00
9.00
11.00
12.00
13.00
14.00
14.00
6.00
6.00
6.00
7.00
15.00

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
O
O
N
C
C
O
C
O
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

ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM

157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
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

N
CA
C
O
CB
CG
CD
OE1
NE2
N
CA
C
O
CB
CG
OD1
OD2
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
OE1
NE2
N
CA
C
O
CB
CG
CD1
CD2
NE1
CE2
CE3
CZ2
CZ3
CH2
N
CA

GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
ASP
ASP
ASP
ASP
ASP
ASP
ASP
ASP
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
PHE
VAL
VAL
VAL
VAL
VAL
VAL
VAL
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
GLN
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
TRP
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

20
20
20
20
20
20
20
20
20
21
21
21
21
21
21
21
21
22
22
22
22
22
22
22
22
22
22
22
23
23
23
23
23
23
23
24
24
24
24
24
24
24
24
24
25
25
25
25
25
25
25
25
25
25
25
25
25
25
26
26

18.094
17.013
15.897
14.701
17.513
16.699
16.591
17.533
15.356
16.292
15.405
14.451
13.245
16.212
15.427
15.031
15.316
14.987
14.216
13.098
11.956
15.134
14.349
14.022
13.992
13.302
13.269
12.917
13.455
12.574
11.283
10.233
13.339
12.441
14.455
11.255
10.082
9.158
7.959
10.575
9.505
9.964
10.079
10.086
9.723
8.899
8.118
6.860
9.761
8.871
8.097
8.640
7.041
7.873
9.124
7.726
8.870
8.216
8.857
8.377

19.241
19.632
20.314
20.031
20.538
21.829
22.277
22.060
22.544
20.724
21.490
20.565
20.850
22.278
23.525
24.298
23.827
19.373
18.253
17.860
17.556
17.038
15.761
15.527
14.842
14.391
13.708
13.483
17.883
17.403
18.205
17.600
17.278
17.004
16.248
19.253
20.114
19.638
19.990
21.521
22.591
23.862
24.941
23.739
19.074
18.676
17.395
17.395
18.442
18.331
19.279
17.180
18.780
17.564
15.884
16.765
15.038
15.469
16.484
15.159

11.783
12.689
11.905
12.162
13.821
13.936
15.393
16.194
15.773
10.714
9.835
9.120
8.962
8.809
8.413
9.321
7.200
8.843
8.289
9.246
8.818
8.105
7.724
6.410
8.689
6.050
8.340
7.018
10.517
11.589
11.729
12.052
12.906
14.108
12.794
10.941
10.818
9.692
9.663
10.498
10.661
9.956
10.587
8.649
8.651
7.495
7.751
7.725
6.262
5.004
4.442
4.249
3.259
3.121
4.378
2.003
3.296
2.140
8.346
8.741

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

7.00
7.00
7.00
7.00
11.00
16.00
22.00
24.00
24.00
7.00
7.00
7.00
7.00
14.00
21.00
28.00
28.00
7.00
7.00
7.00
7.00
8.00
10.00
12.00
12.00
14.00
14.00
16.00
7.00
7.00
7.00
7.00
10.00
13.00
13.00
8.00
8.00
8.00
8.00
14.00
20.00
26.00
32.00
32.00
8.00
9.00
9.00
9.00
11.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
12.00
9.00
10.00

N
C
C
O
C
C
C
O
N
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
C
C
C
O
N
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
TER
MASTER
END

217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247

C
O
CB
CG
CD1
CD2
N
CA
C
O
CB
CG
SD
CE
N
CA
C
O
CB
CG
OD1
ND2
N
CA
C
O
CB
OG1
CG2
OXT

LEU
LEU
LEU
LEU
LEU
LEU
MET
MET
MET
MET
MET
MET
MET
MET
ASN
ASN
ASN
ASN
ASN
ASN
ASN
ASN
THR
THR
THR
THR
THR
THR
THR
THR
THR
344
1

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

26
26
26
26
26
26
27
27
27
27
27
27
27
27
28
28
28
28
28
28
28
28
29
29
29
29
29
29
29
29
29
0

7.534
6.755
9.611
9.342
8.223
10.637
7.281
6.446
5.607
4.823
7.327
6.518
7.301
5.833
6.147
5.399
3.878
3.252
5.874
6.246
6.929
6.271
3.391
2.014
0.826
0.932
1.845
1.214
3.180
-0.317
1

15.279
14.347
14.267
12.810
12.149
11.982
16.544
16.959
18.227
18.240
17.118
17.289
18.326
18.677
19.366
20.637
20.587
21.114
21.774
22.905
22.629
24.085
19.940
19.761
19.943
19.600
20.667
21.893
20.968
20.109
0

10.012
10.331
8.924
9.303
8.505
9.250
10.320
11.451
11.219
10.244
12.679
13.953
15.196
16.178
11.620
11.728
11.716
10.763
10.843
11.791
12.807
11.229
12.762
13.283
12.332
11.133
14.505
14.153
15.185
12.824
6 246

1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1

11.00
11.00
10.00
10.00
10.00
10.00
11.00
11.00
13.00
13.00
11.00
11.00
11.00
11.00
14.00
14.00
17.00
19.00
14.00
14.00
14.00
14.00
21.00
21.00
23.00
30.00
21.00
21.00
21.00
25.00
0

C
O
C
C
C
C
N
C
C
O
C
C
S
C
N
C
C
O
C
C
O
N
N
C
C
O
C
O
C
O
3