THREE-DIMENSIONAL STRUCTURE OF PROSTAGLANDIN D SYNTHASE AND UTILIZATION THEREOF
Publication number:
US20090263784A1
Publication date:
2009-10-22
Application number:
12/363,069
Filed date:
2009-01-30
Abstract:
A method of designing an anti-allergic agent, sleep controlling agent, anti-obesity agent and remedy for brain injury acting via the inhibition of biosynthesis of prostaglandin D2. Crystal of a complex of human origin hematopoietic prostaglandin D synthase, glutathione, and a substrate analog or an inhibitor, etc are prepared and the three-dimensional structural coordinate of each atom in the complex is determined by X-ray crystal analysis.
Coordinates from 3D structures of peptides, e.g. proteins or enzymes
C12Q1/00IPC
Measuring or testing processes involving enzymes, nucleic acids or microorganisms ; Compositions therefor; Processes of preparing such compositions
Description
This application is a divisional of Ser. No. 10/495,218, filed Jul. 13, 2004, which is a 371 U.S. National Stage of International Application No. PCT/JP02/09994, filed Sep. 27, 2002, incorporated by reference in their entirety.
BACKGROUND OF THE INVENTION
The present invention relates to three-dimensional structures of hematopoietic prostaglandin D synthase (which may refer to as βPGDSβ hereinafter), and a method for designing PGDS inhibitor using the three-dimensional structures.
Prostaglandin D2 (PGD2) is synthesized in vivo by PGDS from prostaglandin H2 (PGH2). There are two types of PGDS, i.e., brain-type PGDS and hematopoietic PGDS. Hematopoietic PGDS absolutely requires glutathione for enzymatic reactions while brain-type PGDS also causes enzymatic reactions in the presence of thiol reagents other than glutathione.
PGD2 is synthesized in the central nervous system by brain-type PGDS, and has functions of sleep induction, thermodepression, inhibition of secretion of corpus luteum hormone and control of responses to pain and odor. PGD2 is synthesized in peripheral tissue by hematopoietic PGDS, and is known to have physiological functions including dilation of peripheral blood vessels, bronchoconstruction, and inhibition of platelet coagulation. It also acts as an allergic mediator released from mast cells (Lewis, R. A., Soter, N. A., Diamond, P. T., Austen, K. F., Oates, J. A. & Roberts, L. J. Prostaglandin D2 generation after activation of rat and human mast cells with anti-IgE. J. Immunol., 129, 1627-1631 (1982)). It has been reported that allergic reaction is significantly reduced in knockout mouse lacking prostaglandin D2 receptor protein (DP receptor) (Matsuoka, T., Hirata, M., Tanaka, H., Takahashi, Y., Murata, T., Kabashima, K., Sugimito, Y., Kobayashi, T., Ushikubi, F., Aze, Y., Yoshida, N., Honda, Y., Nagai, H. & Narumiya, S. Prostaglandin D2 as a mediator of allergic ashma. Science, 287, 2013-2017 (2000)). There is another prostaglandin D2 receptor (CRTH receptor) in Th2 lymphocytes, eosinophils, and basophils involved in allergic reactions, which promotes chemotaxis of those inflammatory cells (Hirai, H., Tanaka, K., Yoshie, O., Ogawa, K., Kenmotsu, K., Takamori, Y., Ichimasa, M., Sugamura, K., Nakamura, M., Takano, S., and Nagata, K., Prostaglandin D2 selectively induces chemotaxis in T helper type 2 cells, eosinophils and basophils via seven-transmembrane receptor CRTH2, J. Exp. Med., 193, 255-261 (2001)). The synthesis of prostaglandin D2 in mast cells (Urade, Y., Ujihara, M., Horiguchi, Y., Igarashi, M., Nagata, A., Ikai, K. and Hayaishi, O. Mast cells contain spleen-type prostaglandin D synthase, J. Biol. Chem., 265, 371-375 (1990)) and human Th2 lymphocytes (Tanaka, K., Ogawa, K., Sugamura, K., Nakamura, M., Takano, S. and Nagata, K., Differential production of prostaglandin D2 by human helper T cell subsets, J. Immunol., 164, 2277-2280 (2000)) is made by hematopoietic PGDS.
If a compound capable of inhibiting the enzymatic activity of PGDS is discovered, it would become possible to control PGD2 synthesis to obtain anti-allergic agents, sleep control agents and anti-obesity agents.
Recently, attempts to design medicines from the three dimensional structure of proteins have been made. However, no one has succeeded in determining the three dimensional structure of human hematopoietic PGDS. It is hence difficult to design an inhibitor of human hematopoietic PGDS from the three dimensional structure thereof. It is an object of the present invention to clarify the three dimensional structure of human hematopoietic PGDS to provide a method for designing an inhibitor of human hematopoietic PGDS using the three dimensional structure.
SUMMARY OF THE INVENTION
The inventors has succeeded in preparing crystals of complexes of human hematopoietic PGDS (which has as metal ion calcium ion (referred to as βcalcium typeβ hereinafter) or magnesium ion (referred to as βmagnesium typeβ hereinafter)), glutathione (GSH) which is a cofactor of PGDS, and analog of prostaglandin H2 (PGH2) which is a substrate of PGDS or several types of inhibitor of PGDS. The inventors have succeeded in clarifying the three dimensional structures of these complexes with crystallography techniques using X-ray diffraction methods for the first time.
The present invention is related to a complex of human calcium type hematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1 and glutathione which has a three dimensional structure represented by the structural coordinates in Table 1.
The present invention is related to a complex of human magnesium type hematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1 and glutathione which has a three dimensional structure represented by the structural coordinates in Table 2.
The present invention is related to a complex of human calcium type hematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1, glutathione and 9,11-dideoxy-9Ξ±,11Ξ±methanoepoxyprostaglandin F2Ξ± (referred to as βU46β hereinafter) which has a three dimensional structure represented by the structural coordinates in Table 3.
U46 is represented by the formula:
and is an analog of prostaglandin H2 (PGH2) which is a substrate of PGDS.
The present invention is related to a complex of human magnesium type hematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1, glutathione and U46 which has a three dimensional structure represented by the structural coordinates in Table 4.
The present invention is related to a complex of human calcium type hematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1, glutathione and 9,11-dideoxy-9Ξ±,11Ξ±epoxymetanoprostaglandin F2Ξ± (referred to as βU44β hereinafter) which has a three dimensional structure represented by the structural coordinates in Table 5.
U44 is represented by the formula:
and is an analog of prostaglandin H2 which is a substrate of PGDS.
The present invention is related to a complex of human magnesium type hematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1, glutathione and U44 which has a three dimensional structure represented by the structural coordinates in Table 6.
The present invention is related to a complex of human calcium type hematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1, glutathione and Cibacron Blueβ’ (1-amino-4-{4-[4-chloro-6-(2-sulfo-phenylamino)-[1,3,5]triazine-2-ylmethyl]-3-sulfo-phenylamino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid) which has a three dimensional structure represented by the structural coordinates in Table 7.
Cibacron Blueβ’ is represented by the formula:
and is known as an inhibitor of PGDS (Thomson, A. M., Meyer, D. J. & Hayes, J. D. Sequence, catalytic properties and expression of chicken glutathione-dependent prostaglandin D2 synthase, a novel class Sigma glutathione S-transferase. Biochem. J., 333, 317-325 (1998)).
The present invention is related to a complex of human magnesium type hematopoietic PGDS having an amino acid sequence of SEQ. ID NO 1, glutathione and 4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-propyl}piperidine (referred to as βHQL-79β hereinafter) which has a three dimensional structures represented by the structural coordinates in Table 8.
HQL-79 is represented by the formula:
and is known to have anti-allergic activity (Matsushita N, Hizue M, Aritake K, Hayashi K, Takada A, Mitsui K, Hayashi M, Hirotsu I, Kimura Y, Tani T and Nakajima H, Pharmacological studies on the novel anti-allergic drug HQL-79: I. Anti-allergic and anti-asthmatic effects in various experimental models. Japanese Journal of Pharmacology, 78, 1-10 (1998)).
The present invention is further related to use of at least one structural coordinates selected from the group consisting of the structural coordinates represented in Tables 1-8 in selecting a compound for inhibiting human hematopoietic PGDS.
The present invention is related to a method for selecting an inhibitor of human hematopoietic PGDS, comprising steps of:
(a) providing at least one structural coordinates selected from the group consisting of the structural coordinates represented in Tables 1-8 which characterizes an active site of human hematopoietic PGDS;
(b) providing steric structure of a candidate compound; and
(c) fitting the candidate compound to the active site of human hematopoietic PGDS to select the inhibitor.
The amino acid residues involved in the active site of human hematopoietic PGDS are Tyr8, Phe9, Asn10, Met11, Arg12, Gly13, Arg14, Ala15, Glu16, Leu17, Trp39, Pro40, Glu41, Ile42, Lys43, Gly49, Lys50, Ile51, Pro52, Ile53, His62, Gln63, Ser64, Leu65, Asp93, Thr94, Leu95, Asp96, Asp97, Phe98, Met99, Ser100, Cys101, Phe102, Phe103, Trp104, Ala105, Glu106, Lys107, Lys108, Gln109, Asp110, Val111, Lys112, Glu113, Gln114, Met115, Phe116, Tyr152, Trp153, Glu154, Ile155, Leu156, Ser157, Thr158, Thr159, Leu160, Leu161, Val162, Phe163, Thr197, Lys198, and Leu199.
The term βfitβ means that a candidate compound is optimized in energy and configuration to the active site of human hematopoietic PGDS. A compound is selected in such a manner that the contact area of a candidate compound with human hematopoietic PGDS is maximum when the compound binds to the active site of human hematopoietic PGDS, and that the binding mode between the compound and the active site of human hematopoietic PGDS is maximum.
Preferably, it is confirmed that the thus selected inhibitor inhibits PGDS by contacting the inhibitor with hematopoietic PGDS in the presence of prostaglandin H2.
In addition, the inhibitor is confirmed whether it has at least one biological activity selected from the group consisting of anti-allergic activity, sleep control activity, anti-obesity activity and brain wound healing activity.
BRIEF DESCRIPTION OF THE DRAWINGS
FIG. 1 shows the three-dimensional structure of a complex of human hematopoietic prostaglandin D synthase (PGDS) (calcium type) and glutathione. PGDS forms a dimer, and there is a metal ion-binding site in the center of the dimer.
FIG. 2 shows PGDS monomer structure viewed from the side of the monomer.
FIG. 3 shows a surface structure of PGDS viewed from the same direction as in FIG. 2.
FIG. 4 is an enlarged view of surface structure of PGDS complexed with calcium, glutathione, and U46. Oxygen atom of cyclopentane ring of U46 forms hydrogen bond with glutathione
FIG. 5 shows the three-dimensional structure of PGDS complexed with calcium, glutathione and U44. The alpha chain of the substrate analogue is surrounded by Lys107, Lys112 and Lys198 of PGDS which are basic amino acid residues. The residues form salt-bridge with carboxylate of the Ξ± chain. In magnesium-type PGDS, similar three-dimensional structure is observed.
FIG. 6 shows three dimensional structure of PGDS complexed with magnesium, glutathione and U46.
DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS
(1) Human Hematopoietic Prostaglandin D Synthase
The amino acid sequence of human hematopoietic prostaglandin D synthase is known. The method for preparing it is also disclosed (Japanese Patent Kokai No. 322773/1997). Although it is possible to obtain the enzyme from human tissue, it is convenient to prepare it using recombinant techniques.
For example, an expression plasmid (pT7-7hPGDS) which comprises cDNA encoding human hematopoietic prostaglandin D synthase having amino acid sequence of SEQ. ID. NO. 1 under the control of T7 polymerase gene promoter is constructed (Japanese Patent Kokai No. 322773/1997). Escherichia coli BL21 (DE-3) is transformed with the expression plasmid using modified calcium chloride method (Inoue, et al., Gene 96:23-28 (1990)) Escherichia coli pYK1 transformed with the expression plasmid is deposited under accession number FERM BP-5489 in National Institute of Advanced Industrial Science and Technology.
Escherichia coli pYK1 is cultured in LB medium (containing 50 ΞΌg/ml of ampicillin) at 37Β° C. overnight. IPTG (isopropylthio-Ξ²-D-galactoside) is then added to final concentration of 0.4 mM and Escherichia coli pYK1 is further cultured for additional 4 to 6 hours.
After the completion of cultivation, the bacteria is fractured by ultrasonication and centrifuged at 13,000 rpm at 4Β° C. for 15 minutes to remove precipitates. Fractionation is effected with ammonium sulfate. Fraction of 40% to 60% saturation of ammonium sulfate is obtained and dialyzed against 50 mM sodium phosphate buffer. The dialyzed solution is applied to Glutathione Sephalose 4B column and purified by affinity chromatography.
(II) Crystal of Human Hematopoietic Prostaglandin D Synthase Complex
Crystallization of a protein utilizes depositing a protein under specific conditions as a crystal when the protein is switched from dissolving conditions to non-dissolving conditions by adding a precipitating agent to a solution of the protein of interest, or by reducing the amount of solution by vaporizing solvent.
The inventors have found that human hematopoietic PGDS complex is successfully crystallized with the hanging drop vapor diffusion method. The hanging drop vapor diffusion method is a method wherein a mixed solution of protein solution with a precipitating solution is hanged up on a glass plate using surface tension and the solution is enclosed with another precipitating solution having a higher concentration in a sealed space to form a crystal of the protein. Due to vapor diffusion, the concentration of the precipitating agent is gradually increased to obtain a crystal. When a large crystal is required, a crystal obtained in a first crystallization and having a size of about 0.01 mm is selected and re-crystallized again with a macro-seeding method (Stura, E. A. & Wilson, L. A. Applications of the streak seeding technique in protein crystallization. J. of Crystal Growth, 110, 270-282 (1991).) to obtain a crystal having size of about 0.3Γ0.3Γ1.5 mm, which is proper for X-ray diffraction experiments.
The conditions for preparing eight human hematopoietic PGDS complexes are described hereinafter.
(1) Complex of Human Hematopoietic PGDS with Calcium and Glutathione
Composition:
Internal Sol.
External Sol.
Precipitating
PEG 6000
14%
16%
agent
Buffer
Tris buffer
50
mM
100
mM
Admixture
Glutathione
5
mM
10
mM
dithiothreitol
5
mM
10
mM
Calcium chloride
2.5
mM
5
mM
Dioxane
β1%
β2%
Protein
PGDS
5
mg/mL
β
Temperature: 20Β° C.,
pH: 8.4
(2) Complex of Human Hematopoietic PGDS with Magnesium and Glutathione
Composition:
Internal Sol.
External Sol.
Precipitating
PEG 6000
14%
16%
agent
Buffer
Tris buffer
50
mM
100
mM
Admixture
Glutathione
5
mM
10
mM
dithiothreitol
5
mM
10
mM
Magnesium chloride
2.5
mM
5
mM
Dioxane
β1%
β2%
Protein
PGDS
5
mg/mL
β
Temperature: 20Β° C.,
pH: 8.4
(3) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-methanoepoxyprostaglandine F2Ξ± (U46)
Composition:
Internal Sol.
External Sol.
Precipitating
PEG 6000
14%
16%
agent
Buffer
Tris buffer
50
mM
100
mM
Admixture
Glutathione
5
mM
10
mM
dithiothreitol
5
mM
10
mM
Calcium chloride
2.5
mM
5
mM
Dioxane
β1%
β2%
U46
10
mM
β
Protein
PGDS
5
mg/mL
β
Temperature: 20Β° C.,
pH: 8.4
(4) Complex of Human Hematopoietic PGDS with Magnesium, Glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-methanoepoxyprostaglandine F2Ξ± (U46)
Composition:
Internal Sol.
External Sol.
Precipitating
PEG 6000
14%
16%
agent
Buffer
Tris buffer
50
mM
100
mM
Admixture
Glutathione
5
mM
10
mM
dithiothreitol
5
mM
10
mM
Magnesium chloride
2.5
mM
5
mM
Dioxane
β1%
β2%
U46
10
mM
β
Protein
PGDS
5
mg/mL
β
Temperature: 20Β° C.,
pH: 8.4
(5) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-epoxymethanoprostaglandine F2Ξ± (U44)
Composition:
Internal Sol.
External Sol.
Precipitating
PEG 6000
14%
16%
agent
Buffer
Tris buffer
50
mM
100
mM
Admixture
Glutathione
5
mM
10
mM
dithiothreitol
5
mM
10
mM
Calcium chloride
2.5
mM
5
mM
Dioxane
1%
2%
U46
5
mM
β
Protein
PGDS
5
mg/mL
β
Temperature: 20Β° C.,
pH: 8.4
(6) Complex of Human Hematopoietic PGDS with Magnesium, Glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-epoxymethanoprostaglandine F2Ξ± (U44)
Composition:
Internal Sol.
External Sol.
Precipitating
PEG 6000
14%
16%
agent
Buffer
Tris buffer
50
mM
100
mM
Admixture
Glutathione
5
mM
10
mM
dithiothreitol
5
mM
10
mM
Magnecium chloride
2.5
mM
5
mM
Dioxane
β1%
β2%
U44
5
mM
β
Protein
PGDS
5
mg/mL
β
Temperature: 20Β° C.,
pH: 8.4
(7) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and Cibacron Blueβ’ (1-amino-4-{4-[4-chloro-6-(2-sulfo-phenylamino)-[1,3,5]triazine-2-ylmethyl]-3-sulfo-phenylamino}-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic Acid)
Composition:
Internal Sol.
External Sol.
Precipitating
PEG 6000
14%
16%
agent
Buffer
Tris buffer
50
mM
100
mM
Admixture
Glutathione
5
mM
10
mM
dithiothreitol
5
mM
10
mM
Calcium chloride
2.5
mM
5
mM
Dioxane
β1%
β2%
Cibacron Blue
1
mM
β
Protein
PGDS
5
mg/mL
β
Temperature: 20Β° C.,
pH: 8.4
(8) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and 4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-propyl}piperidine (HQL-79)
Composition:
Internal Sol.
External Sol
Precipitating
PEG 6000
14%
16%
agent
Buffer
Tris buffer
50
mM
100
mM
Admixture
Glutathione
5
mM
10
mM
dithiothreitol
5
mM
10
mM
Calcium chloride
2.5
mM
5
mM
Dioxane
β1%
β2%
HQL-79
saturated
β
Protein
PGDS
5
mg/mL
β
Temperature: 20Β° C.,
pH: 8.4
(III) Three-Dimensional Coordinate of Human Hematopoietic PGDS Complex
Three-dimensional structure of human hematopoietic PGDS complex was clarified using X-ray crystallography from the crystal of human hematopoietic PGDS complex obtained from (II).
Data collection was carried out for a mercury derivative crystal of human hematopoietic PGDS of the calcium type in SPring-8 RIKEN beam line BL45XD in consideration of the anomalous dispersion effect. Data collection was carried out using synchrotron radiation lights of three wavelengths of 1.009 β«, 1.04 β« and 1.10 β« to calculate eight positions of mercury from the analysis of the Patterson function. The position was precisely determined using the program MLPHARE (Otwinowski, Z. in Proceedings of CCP4 Study Weekend, Isomorphous Replacement and Anomalous Scattering, edited by Sawyer, L., Issacs, N., and Bailey, S. [Science and Engineering Research Council (England) Daresbury Lab., Warrington, U.K.], pp. 80-86 (1993)) to obtain electron density of the enzyme. An enzyme model was constructed on a graphics workstation to obtain a highly accurate enzyme model of human hematopoietic PGDS of the calcium type using the refinement program CNS (Brunger, A. T., Adams, P. D., Clore, G. M., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J. S., Kuszewski, J., Nilges, M., Pannu, N. S., Read, R. J., Rice, L. M., Simonson, T. & Warren, G. L. Crystallography & NMR system: A new software suite for macromolecular structure determination. Acta Cryst., D54, 905-921 (1998)).
The other structural model was obtained in high accuracy with the program CNS using the calcium type model firstly obtained as the search model.
Crystallographic data obtained for the crystals prepared in (II)(1) to (II)(8) are as follows:
Crystal
(1)
(2)
(3)
(4)
Space group
P21
P21
P21
P1
Resolution(β«)
37.3-1.8
30.9-1.7
37.3-2.0
33.8-1.2
No. of water molecules
1089
983
744
1587
Rcryst (%)
19.3
21.0
20.6
18.0
Rfree (%)
22.6
24.1
25.2
19.1
R.m.s. deviation of
bond length (β«)
0.005
0.006
0.006
0.006
Bond angles (deg.)
1.1
1.0
1.0
1.2
dihedral angles (deg.)
20.3
20.1
20.2
20.6
Average B (β«2)
18.7
24.5
18.2
14.9
Average B of GSH (β«2)
17.7
27.2
20.8
10.0
Crystal
(5)
(6)
(7)
(8)
Space group
P21
P21
P21
P1
Resolution (β«)
37.4-1.8
29.0-2.0
91.6-2.1
500-1.45
No. of water molecules
858
1639
858
1398
Rcryst (%)
21.2
17.8
20.3
19.2
Rfree (%)
24.7
23.0
25.7
20.7
R.m.s. deviation of
bond length (β«)
0.006
0.006
0.007
0.012
Bond angles (deg.)
1.0
1.1
1.1
1.3
dihedral angles (deg.)
20.4
20.6
20.1
20.1
Average B (β«2)
22.8
19.5
22.4
14.4
Average B of GSH (β«2)
23.6
15.1
44.8
11.6
Table 1 represents the structural coordinates of the complex of human hematopoietic PGDS with calcium and glutathione; Table 2 represents the structural coordinates of the complex of human hematopoietic PGDS with magnesium and glutathione; Table 3 represents the structural coordinates of the complex of human hematopoietic PGDS with calcium, glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-methanoepoxyprostaglandine F2Ξ± (U46); Table 4 represents the structural coordinates of the complex of human hematopoietic PGDS with magnesium, glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-methanoepoxyprostaglandine F2Ξ± (U46); Table 5 represents the structural coordinates of the complex of human hematopoietic PGDS with calcium, glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-epoxymethanoprostaglandine F2Ξ± (U44); Table 6 represents the structural coordinates of the complex of human hematopoietic PGDS with calcium, glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-epoxymethanoprostaglandine F2Ξ± (U44); Table 7 represents the structural coordinates of the complex of human hematopoietic PGDS with calcium, glutathione and Cibacron Blueβ’; Table 8 represents the structural coordinates of the complex of human hematopoietic PGDS with magnesium, glutathione and 4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-propyl}piperidine (HQL-79).
Each table represents three-dimensional structural coordinates according to the format of Protein Data Bank (rcsb.org/pdb/, USA). βATOMβ at the first column indicates that the row describes atom coordinates; the second column indicates the atom number; the third column indicates the atom type in the amino acid residue or the like, for example, carbonyl carbon atom is represented by C, and carbonyl oxygen atom is represented by O,; the fourth column indicates the amino acid residue or the like; the fifth column indicates the class of molecule; the sixth column indicates the amino acid number; the seventh, eighth, and ninth columns indicate coordinates of the atom (in A for X-axis, Y-axis, and Z-axis directions in the order); the tenth column indicates the occupancy of the atom (in the present invention 1.00 for all atoms); and the eleventh column indicates the temperature factor of the atom. The twelfth column indicates the class of molecule like the fifth column.
(IV) Three-Dimensional Structure and Binding Site of Human Hematopoietic PGDS Complex.
(1) Complex of Human Hematopoietic PGDS with Calcium and Glutathione
Prostaglandin D synthase form a dimer and calcium ion exists in the center of the dimer (see FIG. 1). Calcium has no influence on the glutathione binding, but increases the reaction rate of PGDS enzyme. Glutathione binds to Tyr8, Arg14, Trp39, Gly49, Lys50, Ile51, Pro52, Gln63 and Ser64 of PGDS.
(2) Complex of Human Hematopoietic PGDS with Magnesium and Glutathione
In accordance with the change of metal ion in the center of the dimer from calcium ion to magnesium ion, coordination structure of water molecule to the metal ion is significantly changed. Magnesium increases the affinity of glutathione to PGDS by more than 3 times.
(3) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-methanoepoxyprostaglandine F2Ξ± (U46)
In the complex, there exists calcium ion in the center of the dimer as in (1). In addition, substrate analog, U46, binds to PGDS. U46 binds to Tyr8, Gly3, Arg14, Gln36, Trp104, Gln36, Trp104, Gln109, Lys112, Tyr152, Lys198, and Leu199 of PGDS, and GSH. Carboxyl group of U46 is hydrogen bonded to either of Gln109, Lys112, or Lys198 of PGDS. Oxygen atom at C11 site of U46 is positioned at 4.6 β« from S atom of GSH. The Ο chain of U46 approaches Tyr152 existing in the deepest portion of substrate binding site to van der Waals contact distance.
(4) Complex of Human Hematopoietic PGDS with Magnesium, glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-methanoepoxyprostaglandine F2Ξ± (U46)
The structure of the complex differs from that of (3) in that magnesium ion exists in the center of the dimer. Although the Ξ± chain of U46 is positioned near Gln109, Lys112 and Lys198 of PGDS, it is not hydrogen bonded but is in van der Waals contact. Oxygen atom at 11 site of U46 is hydrogen bonded to Gln36 of PGDS through water molecule. The OH group in the Ο chain of U46 is hydrogen bonded to rotated Arg14 and the Ο chain is out of the pocket. Ether which is a solvent for U46 binds at the aperture between Trp104 of PGDS and U46 molecule.
(5) Complex of Human Hematopoietic PGDS with Calcium, glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-epoxymethanoprostaglandine F2Ξ± (U44)
The complex differs from that of (1) to (4) in that a substrate analog U44 binds to PGDS. In the calcium-binding structure, although the binding site of U44 is the same as that of U46, the manner of hydrogen bonding differs. Although they are both in the calcium-binding form, being different from U46, Ξ±-chain of U44 is hydrogen bonded with to all of Gln109, Lys112, and Lys198 of PGDS, and oxygen atom at 9 site is hydrogen bonded through water to Gln36. The Ξ±-chain of U44 is about 5 β« apart from back Tyr152, differing from the structure of (3).
(6) Complex of Human Hematopoietic PGDS with Magnesium, Glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-epoxymethanoprostaglandine F2Ξ± (U44)
Although this complex is identical with (5) in that they are complexes with substrate analog U44, it is different from (5) in that the metal ion positioned in the center of dimer is magnesium ion.
(7) Complex of Human Hematopoietic PGDS with Calcium, Glutathione and Cibacron Blueβ’
The complex differs from the above six structures in that it is a complex with an inhibitor Cibacron Blue. Metal ion in the center of the dimer is calcium. Cibacron Blue binds to Phe9, Gly10, Gly13, Arg14, Gln36, Met99, Ser100, Trp104, Glu106, Lys107, Gln109, Lys112, Tyr152, Cys156, Lys198, and Leu199 of PGDS, and GSH
(8) Complex of Human Hematopoietic PGDS with Magnesium, glutathione and 4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-propyl}piperidine (HQL-79)
The complex is different from (1) to (6) in that it is a complex with an inhibitor HQL-79, and an inhibitor different from (7) is used. Magnesium ion is bonded in the center of the dimer. Induce-fit phenomenon is caused due to the binding of HQL-79, and space group is changed from P21 to P1. HQL-79 binds to Tyr8, Phe9, Arg14, Met99, Phe102, Trp104, Tyr152, Ile155, Thr159, Phe163, and Leu199 of PGDS and GSH.
(V) Use of Three Dimensional Coordinates for Preparing Inhibitor of Human Hematopoietic Prostaglandin D Synthase
A compound capable of inhibiting human hematopoietic PGDS can be selected using three-dimensional coordinates of Tables 1 to 8.
The present invention is related to a method for selecting an inhibitor of human hematopoietic PGDS, comprising steps of:
(a) providing at least one of these structural coordinates selected from the group consisting of the structural coordinates represented in Tables 1-8 which characterizes an active site feature of human hematopoietic PGDS;
(b) providing steric structure of a candidate compound; and
(c) fitting the candidate compound to the active site of human hematopoietic PGDS to select the inhibitor.
The amino acid residues involved in the active site of human hematopoietic PGDS are Tyr8, Phe9, Asn10, Met11, Arg12, Gly13, Arg14, Ala15, Glu16, Leu17, Trp39, Pro40, Glu41, Ile42, Lys43, Gly49, Lys50, Ile51, Pro52, Ile53, His 62, Gln63, Ser64, Leu65, Asp93, Thr94, Leu95, Asp96, Asp97, Phe98, Met99, Ser100, Cys101, Phe102, Phe103, Trp104, Ala105, Glu106, Lys107, Lys108, Gln109, Asp110, Val111, Lys112, Glu113, Gln114, Met115, Phe116, Tyr152, Trp153, Glu154, Ile155, Leu156, Ser157, Thr158, Thr159, Leu160, Leu161, Val162, Phe163, Thr197, Lys198, and Leu19
Based on the three-dimensional structure information, commercially available compounds are one by one minimized in energy using various programs so that the binding to the active site of the enzyme occurs in the most appropriate orientation. This procedure is automatically effected for all commercially available compounds to compare free energy to select compounds which readily bind to the active site of the enzyme. A compound thus obtained is used as basic backbone, and more stable derivative is designed to synthesize more stable compound in order to develop a new inhibitor of the enzyme.
It is preferred to design inhibitors using a computer. For example, Indigo 2, a workstation supplied by Silicon Graphics, Inc., is suitable as a computer used for designing inhibitors. However, the computer is not limited to this one, and any computer may be used so long as it is capable of running an appropriate program. Likewise, there is no particular limitation on the computer storage medium. For example, Insight II, a computer program commercially available from Accelrys, Inc. may be used as a program for designing. In particular, the programs Ludi or DOCK, a module of Insight II specially prepared for such purposes, may be used alone or in combination to facilitate identification, searching, evaluation, or designing.
In designing of inhibitor, there are conceptually two steps. The first step is to find a compound which serves as a starting point for drug design, known for those skilled in the art as a lead compound. The next step is optimization of the lead compound wherein compounds having better properties as medicines, for example, having better activity, having better pharmacokinetics, or having less toxicities and side effects are sought starting from the lead compound.
The step in which a lead compound is found using the structure coordinates of the PGDS complex provided by the present invention is achieved, for example, using a database in a computer into which structures of plural compounds have been entered, by a method in which interactions between three-dimensional structures of a compound in the database and PGDS are sorted out in a visual manner one after another, or by a method in which amplitudes of binding energy are calculated one after another using a computer and compounds which stably bind to PGDS are found from the database. Although it is preferred that the database of compound's structures contains determined three-dimensional structure coordinates entered therein, for low molecular weight compounds, it does not have to be a database of three-dimensional structure coordinates, because such low molecular weight compounds may change their conformations relatively freely, and also because three-dimensional structure coordinates for each conformation can be derived by calculations in a relatively short time. In the latter cases, information for chemical covalent bonds of low molecular weight compounds are entered into the database.
Specifically, in the visual method, PGDS complexes are firstly displayed on a computer screen according to the structure coordinates of the present invention. In this step, although a three-dimensional representation may be made on the computer screen using, for example, Crystal Eye as described above, visual examinations can also be achieved without using such a three-dimensional representation.
Chemical interactions to be considered include electrostatic interactions, hydrophobic interactions, hydrogen bonding, van der Waals interactions, and the like. Thus, the structure should be comprehensively examined whether it is favorable for interactions, for example, so that functional groups which tend to bear negative charges such as carboxyl groups, nitro groups, and halogens interact with amino acid residues in PGDS having positive charge such as lysine, arginine, and histidine, so that functional groups which tend to bear positive charge such as amino, imino, and guanidyl groups interact with amino acid residues in PGDS having negative charge such as glutamic acid and aspartic acid, so that hydrophobic functional groups such as aliphatic groups and aromatic groups interact with hydrophobic amino acid residues such as alanine, leucine, isoleucine, valine, proline, phenylalanine, tryptophan and methionine, so that functional groups involved in hydrogen bonding such as hydroxyl and amide groups can form hydrogen bonds with backbone or side chain portions of PGDS, so that binding between the compound and PGDS causes no steric hindrance, and so that empty spaces are filled to minimize such empty spaces and maximize van der Waals interactions. Thus, electrostatic interactions, hydrophobic interactions, van der Waals interactions, hydrogen bonding, and other factors are visually and comprehensively considered to finally determine whether or not the compound is suitable as a lead compound.
In the method of energy evaluation with a computer, the energy of binding between a compound and PGDS is determined by molecular force field calculations. Such calculations are applied to each compound in the database to find compounds which may serve as a lead compound capable of stable binding. As a molecular force field used in the calculations, for example, CVFF, AMBER force field optimized for proteins, which is contained in DISCOVER module of Insight II program may be used. In addition, some computer programs like Ludi in Insight II can automatically output candidates for lead compound when three-dimensional structure coordinates of interacting amino acid residues in a protein molecule are given, and such programs may also be applied to the method of present invention.
Furthermore, the visual examinations and the examination considering energy are not strictly sorted out from each other, and both techniques may be used in combination as appropriate.
The next step, in which optimization of the lead compound is conducted using the structure coordinates of the PGDS complex is used for the purpose of, where a lead compound which binds to PGDS has already been found by the above method or separately found in an experimental manner, optimizing the lead compound to obtain a better compound such as a compound having higher biological activities as an inhibitor or a compound having a structure favorable for oral administration as a medicine. It becomes possible only after a precise picture of chemical bonding between the lead compound and PGDS has been elucidated to directly find a site which is not optimal for interactions between the lead compound and PGDS and to design a new compound having an optimal functional group at that site, thereby enabling to design a more optimized compound.
For visual examinations with a computer, a model of the complex between the lead compound and PGDS is firstly displayed on a computer screen by entering the three-dimensional structure coordinates of the lead compound and the structure coordinates of PGDS provided by the present invention into a computer on which a computer program expressing three-dimensional coordinates of molecules runs or into a storage medium of the computer. In this step, although a three-dimensional representation may be made on the computer screen using, for example, Crystal Eye as described above, visual examinations can also be achieved without using such a three-dimensional representation. It is a logical to design a compound to modify the lead compound so as to yield a compound more favorably interacting with PGDS or a compound having better pharmacokinetics while retaining such interactions.
Chemical interactions to be considered are the same as those in the step to find a lead compound, and a new compound having better properties as an inhibitor is finally designed starting from the lead compound.
In the method by energy evaluation with a computer, the energy of binding between a new compound designed from the lead compound and PGDS is determined by molecular force field calculations to judge the validity of the design. In addition, it is also possible to use a method in which other molecules such as solvent molecules are additionally included in the model and the free energy is determined using molecular dynamics to derive a compound capable of stable binding. As a molecular force field used in the calculations, for example, CVFF, AMBER force field optimized for proteins, which is contained in DISCOVER module of Insight II program may be used.
Furthermore, the visual examinations and the method by energy evaluations may be used in combination as appropriate.
After a candidate compound for inhibition of hematopoietic PGDS is thus selected, the selected compound is contacted with the enzyme in the presence of the substrate (prostaglandin H2) to confirm the compound can inhibit the enzymatic activity (Shimizu, T., Yamamoto, S., and Hayaishi, O. (1979). Purification and properties of prostaglandin D synthase from rat brain. J. Biol. Chem. 254, 5222-5228). The measurement of enzymatic activity is, for example, carried out as follows: The substrate [1-14C]prostaglandin(PG)H2 is prepared by reacting [1-14C]arachidonic acid with cyclooxygenase. Since PGH2 is easily decomposed in aqueous solution (half-life: about 5 minutes), it is dried and stored at a low temperature (β80Β° C.). The enzymatic reaction is carried out by injecting with microsyringe 1 ΞΌl of PGH2 solution (acetone or nonvolatile diethleneglycohol solution) to 50 ΞΌl of 0.1 M phosphate buffer (pH 7.5) containing 1 mM glutathione and the enzyme. After the reaction is effected for 30Λ60 seconds, the reaction is quenched by adding 300 ΞΌl of ice-cooled ether/methanol/0.1M citric acid mixture (20:4:1 v/v/v), and the substrate and the reaction product are extracted with ether under acidic condition. Anhydrous sodium sulfate is then added to the reaction solution to remove water. An aliquot (about 50 ΞΌl) of organic layer is applied on silica gel thin layer in a cool room (about 4Β° C.) and silica gel thin layer chromatography (development solvent: ether/methanol/acetic acid (9:2:0.1)) is carried out in a freezer (β20Β° C.). After the development, radioactivity of PGD2 fraction and other fraction are measured and the enzyme activity is calculated from the ratio of conversion to PGD2.
Alternatively, enzyme reaction is carried out using commercially available non-labeled PGH2. After the reaction, PGH2 is decomposed to 12(S)-hydroxy-8,10-trans-5-cis-heptadecatrienolic acid with the treatment by FeCl2 before quantifying with reverse phase HPLC using 11-Ξ²-PGE2 as an internal standard or commercially available ELISA to quantify PGD2.
Since an inhibitor of hematopoietic PGDS can be an anti-allergic agent, a sleep control agent, an anti-obesity agent, and brain wound healing agent, pharmacological activity of the inhibitor is measured as each medicine.
A method for measuring pharmacological activity as an anti-allergic agent is described in Fugner A, Bechtel W. D., Kuhn, F. J. and Mierau, J. In vitro and in vivo studies of the non-sedating antihistamine epinastine. Arzneimittelforschung, 38, 1446-1453 (1988); Kamei, C., Izushi, K., Adachi, Y., Shimazawa, M. and Tasaka, K. Inhibitory effect of epinastine on the type II-IV allergic reactions in mice, rats and guinea pigs. Arzneimittelforschung, 41, 1150-1153 (1991). Activity of an anti-allergic agent is measured as follows: Candidate prostaglandin D synthase inhibitors are administered to an animal or cells. Allergic reactions in animals or the production of prostaglandin D2 from cells is then measured to evaluate the activity of the candidate compound. Alternatively, for example, any allergen is administered to animal before a candidate compound for prostaglandin D synthase inhibitor is administered and systemic allergic reaction of the animal is observed to evaluate efficacy of the candidate compound. Alternatively, for example, any allergen is administered to an animal to put the animal in an allergic condition. Cells are collected from the animal, and the candidate compound of prostaglandin D synthase inhibitor is added to the cells in vitro. The amount of prostaglandin D2 caused by the stimulation of the cells with allergen is measured to evaluate of efficacy of the candidate compound.
A method for measuring pharmacological activity as sleep control agent is described in Huang, Z.-H., Qu, W.-M., Li, W.-D., Mochizuki, T., Eguchi, N., Watanabe, T., Urade, Y. & Hayaishi, O. Arousal effect f orexin A depends on activation of the histaminergic system. Proc. Natl. Acad. Sci. USA, 98, 9965-9970 (2001). For example, the activity is measured as follows: When prostaglandin D synthase inhibitor is administered in ventricle of the brain of a mouse, significant sleep disturbance occurs. On the other hand, when prostaglandin D2 is administered in the ventricle of the brain of a mouse, sleep is induced. Accordingly, the candidate compound of prostaglandin D synthase inhibitor is administered to an animal and the sleep condition is observed to evaluate the medical efficacy of the candidate compound. The measurement of the sleep condition of animal is, for example, carried out by measuring brain wave, electromyogram, activity, feeding and water-drinking amount, temperature, etc. from time to time.
A method for measuring pharmacological activity as anti-obesity agent is described in Ikeda H, Taketomi S, Sugiyama Y, Shimura Y, Sohda T, Meguro K & Fujita T. Effects of pioglitazone on glucose and lipid metabolism in normal and insulin resistant animals. Arzneimittelforschung, 40, 156-162 (1990) and Sohda T, Mizuno K, Momose Y, Ikeda H, Fujita T & Meguro K. Studies on anti-diabetic agents. 11. Novel thiazolidinedione derivatives as potent hypoglycemic and hypolipidemic agents. J. Med. Chem., 35, 2617-2626 (1992).
The measurement of pharmacological activity as anti-obesity agent is carried out as follows: The Prostaglandin D synthase inhibitor candidate is administered to an animal and the activity of the candidate compound is measured by measuring the obesity of the animal. For example, high fatty food is given to an animal and the candidate compound of prostaglandin D synthase inhibitor is then administered to the animal. The Obesity condition of animal is, for example, estimated by measuring body weight, active mass, feeding amount, fat weight, biochemical value in blood, etc from time to time.
The measurement of activity of brain wound healing agent in individual is carried out as follows: Medical efficacy of the candidate compound is measured by administering the candidate compound of prostaglandin D synthase inhibitor to an animal and then measuring the degree of brain wound healing. For example, it is measured by administering the candidate compound of prostaglandin D synthase inhibitor to a traumatic cerebral cortex wound (Stab wound) model (Salhia B et al, Brain Res., 888:87-97, 2000; Asahi M., et al., J. Neurosci., 21:7724-7732, 2001; Garcia de Yebenes E., et al., J. Neurochem., 73:812-1999). The measurement of brain wound healing is effected by measuring for example, amount of behavior, immunohistochemical staining, amount of expressed gene.
TABLE 1
Three-dimensional structural coordinate of the complex of
human hematopoietic PGDS (SEQ ID NO: 1) with calcium and
glutathione
ATOM
4966
N
TYR
A
8
β2.182
β4.051
33.067
1.00
13.69
A
ATOM
4967
CA
TYR
A
8
β0.772
β4.337
33.302
1.00
13.75
A
ATOM
4968
CB
TYR
A
8
0.013
β3.029
33.442
1.00
12.77
A
ATOM
4969
CG
TYR
A
8
1.519
β3.203
33.467
1.00
11.97
A
ATOM
4970
CD1
TYR
A
8
2.186
β3.810
32.407
1.00
11.66
A
ATOM
4971
CE1
TYR
A
8
3.576
β3.936
32.403
1.00
11.17
A
ATOM
4972
CD2
TYR
A
8
2.279
β2.725
34.535
1.00
11.40
A
ATOM
4973
CE2
TYR
A
8
3.666
β2.843
34.545
1.00
11.23
A
ATOM
4974
CZ
TYR
A
8
4.307
β3.447
33.475
1.00
11.71
A
ATOM
4975
OH
TYR
A
8
5.680
β3.555
33.475
1.00
12.03
A
ATOM
4976
C
TYR
A
8
β0.651
β5.143
34.588
1.00
14.05
A
ATOM
4977
O
TYR
A
8
β1.650
β5.413
35.253
1.00
14.34
A
ATOM
4978
N
PHE
A
9
0.569
β5.539
34.932
1.00
14.40
A
ATOM
4979
CA
PHE
A
9
0.793
β6.283
36.165
1.00
15.06
A
ATOM
4980
CB
PHE
A
9
2.198
β6.887
36.177
1.00
15.16
A
ATOM
4981
CG
PHE
A
9
2.369
β8.046
35.234
1.00
16.21
A
ATOM
4982
CD1
PHE
A
9
3.275
β7.974
34.180
1.00
16.15
A
ATOM
4983
CD2
PHE
A
9
1.633
β9.214
35.406
1.00
16.28
A
ATOM
4984
CE1
PHE
A
9
3.450
β9.050
33.307
1.00
16.56
A
ATOM
4985
CE2
PHE
A
9
1.797
β10.299
34.540
1.00
16.94
A
ATOM
4986
CZ
PHE
A
9
2.708
β10.215
33.490
1.00
16.76
A
ATOM
4987
C
PHE
A
9
0.644
β5.318
37.339
1.00
15.24
A
ATOM
4988
O
PHE
A
9
0.482
β4.111
37.139
1.00
14.55
A
ATOM
4989
N
ASN
A
10
0.692
β5.847
38.559
1.00
15.45
A
ATOM
4990
CA
ASN
A
10
0.577
β5.003
39.742
1.00
15.61
A
ATOM
4991
CB
ASN
A
10
β0.020
β5.775
40.925
1.00
16.21
A
ATOM
4992
CG
ASN
A
10
β0.106
β4.926
42.189
1.00
16.84
A
ATOM
4993
OD1
ASN
A
10
β0.304
β3.707
42.124
1.00
17.30
A
ATOM
4994
ND2
ASN
A
10
0.032
β5.566
43.344
1.00
17.59
A
ATOM
4995
C
ASN
A
10
1.940
β4.458
40.125
1.00
15.68
A
ATOM
4996
O
ASN
A
10
2.594
β4.955
41.040
1.00
15.31
A
ATOM
4997
N
MET
A
11
2.371
β3.438
39.396
1.00
15.55
A
ATOM
4998
CA
MET
A
11
3.644
β2.784
39.650
1.00
15.24
A
ATOM
4999
CB
MET
A
11
4.823
β3.726
39.351
1.00
17.25
A
ATOM
5000
CG
MET
A
11
4.880
β4.298
37.949
1.00
19.23
A
ATOM
5001
SD
MET
A
11
6.385
β5.318
37.662
1.00
22.67
A
ATOM
5002
CE
MET
A
11
5.752
β6.968
37.938
1.00
21.71
A
ATOM
5003
C
MET
A
11
3.705
β1.543
38.772
1.00
14.23
A
ATOM
5004
O
MET
A
11
2.864
β1.363
37.894
1.00
13.37
A
ATOM
5005
N
ARG
A
12
4.671
β0.669
39.031
1.00
13.48
A
ATOM
5006
CA
ARG
A
12
4.804
0.537
38.227
1.00
12.43
A
ATOM
5007
CB
ARG
A
12
5.841
1.480
38.844
1.00
12.14
A
ATOM
5008
CG
ARG
A
12
5.472
1.978
40.246
1.00
12.08
A
ATOM
5009
CD
ARG
A
12
6.475
3.012
40.757
1.00
11.93
A
ATOM
5010
NE
ARG
A
12
7.833
2.474
40.769
1.00
12.08
A
ATOM
5011
CZ
ARG
A
12
8.301
1.623
41.680
1.00
12.27
A
ATOM
5012
NH1
ARG
A
12
7.520
1.210
42.671
1.00
12.04
A
ATOM
5013
NH2
ARG
A
12
9.550
1.174
41.589
1.00
11.83
A
ATOM
5014
C
ARG
A
12
5.232
0.080
36.838
1.00
12.15
A
ATOM
5015
O
ARG
A
12
4.517
0.285
35.858
1.00
12.05
A
ATOM
5016
N
GLY
A
13
6.393
β0.563
36.770
1.00
12.02
A
ATOM
5017
CA
GLY
A
13
6.898
β1.068
35.509
1.00
11.77
A
ATOM
5018
C
GLY
A
13
6.769
β0.128
34.328
1.00
11.54
A
ATOM
5019
O
GLY
A
13
6.967
1.080
34.449
1.00
11.13
A
ATOM
5020
N
ARG
A
14
6.418
β0.702
33.183
1.00
11.75
A
ATOM
5021
CA
ARG
A
14
6.277
0.040
31.939
1.00
11.78
A
ATOM
5022
CB
ARG
A
14
6.507
β0.912
30.766
1.00
12.75
A
ATOM
5023
CG
ARG
A
14
7.908
β1.488
30.767
1.00
14.50
A
ATOM
5024
CD
ARG
A
14
8.186
β2.373
29.566
1.00
15.97
A
ATOM
5025
NE
ARG
A
14
9.622
β2.433
29.307
1.00
18.20
A
ATOM
5026
CZ
ARG
A
14
10.303
β1.488
28.666
1.00
19.33
A
ATOM
5027
NH1
ARG
A
14
9.678
β0.413
28.202
1.00
19.36
A
ATOM
5028
NH2
ARG
A
14
11.613
β1.603
28.516
1.00
20.58
A
ATOM
5029
C
ARG
A
14
4.945
0.753
31.770
1.00
11.74
A
ATOM
5030
O
ARG
A
14
4.748
1.488
30.801
1.00
11.56
A
ATOM
5031
N
ALA
A
15
4.031
0.548
32.709
1.00
11.10
A
ATOM
5032
CA
ALA
A
15
2.728
1.191
32.618
1.00
10.68
A
ATOM
5033
CB
ALA
A
15
1.644
0.237
33.111
1.00
10.84
A
ATOM
5034
C
ALA
A
15
2.665
2.492
33.400
1.00
10.23
A
ATOM
5035
O
ALA
A
15
1.789
3.322
33.157
1.00
10.48
A
ATOM
5036
N
GLU
A
16
3.600
2.679
34.327
1.00
9.72
A
ATOM
5037
CA
GLU
A
16
3.618
3.870
35.169
1.00
9.10
A
ATOM
5038
CB
GLU
A
16
4.808
3.809
36.132
1.00
9.10
A
ATOM
5039
CG
GLU
A
16
4.692
4.729
37.336
1.00
9.09
A
ATOM
5040
CD
GLU
A
16
3.527
4.369
38.243
1.00
9.08
A
ATOM
5041
OE1
GLU
A
16
2.920
3.291
38.061
1.00
9.56
A
ATOM
5042
OE2
GLU
A
16
3.218
5.163
39.150
1.00
9.58
A
ATOM
5043
C
GLU
A
16
3.646
5.194
34.409
1.00
9.31
A
ATOM
5044
O
GLU
A
16
3.032
6.170
34.837
1.00
8.78
A
ATOM
5045
N
ILE
A
17
4.361
5.237
33.288
1.00
9.01
A
ATOM
5046
CA
ILE
A
17
4.435
6.471
32.517
1.00
8.95
A
ATOM
5047
CB
ILE
A
17
5.388
6.335
31.303
1.00
9.06
A
ATOM
5048
CG2
ILE
A
17
4.929
5.211
30.385
1.00
8.42
A
ATOM
5049
CG1
ILE
A
17
5.449
7.658
30.531
1.00
8.92
A
ATOM
5050
CD1
ILE
A
17
5.944
8.827
31.354
1.00
9.68
A
ATOM
5051
C
ILE
A
17
3.038
6.861
32.044
1.00
9.27
A
ATOM
5052
O
ILE
A
17
2.701
8.044
31.989
1.00
9.18
A
ATOM
5242
N
TRP
A
39
β2.568
β14.235
33.625
1.00
32.11
A
ATOM
5243
CA
TRP
A
39
β1.844
β13.679
32.486
1.00
31.66
A
ATOM
5244
CB
TRP
A
39
β0.384
β13.406
32.876
1.00
30.89
A
ATOM
5245
CG
TRP
A
39
0.496
β12.996
31.726
1.00
30.01
A
ATOM
5246
CD2
TRP
A
39
0.197
β12.029
30.710
1.00
29.51
A
ATOM
5247
CE2
TRP
A
39
1.310
β11.981
29.840
1.00
29.33
A
ATOM
5248
CE3
TRP
A
39
β0.901
β11.197
30.449
1.00
29.25
A
ATOM
5249
CD1
TRP
A
39
1.741
β13.478
31.440
1.00
29.80
A
ATOM
5250
NE1
TRP
A
39
2.237
β12.875
30.308
1.00
29.45
A
ATOM
5251
CZ2
TRP
A
39
1.356
β11.136
28.726
1.00
29.02
A
ATOM
5252
CZ3
TRP
A
39
β0.854
β10.356
29.340
1.00
28.91
A
ATOM
5253
CH2
TRP
A
39
0.269
β10.333
28.493
1.00
28.96
A
ATOM
5254
C
TRP
A
39
β1.892
β14.593
31.255
1.00
31.85
A
ATOM
5255
O
TRP
A
39
β2.215
β14.142
30.156
1.00
31.82
A
ATOM
5256
N
PRO
A
40
β1.571
β15.888
31.424
1.00
31.95
A
ATOM
5257
CD
PRO
A
40
β1.187
β16.569
32.675
1.00
32.13
A
ATOM
5258
CA
PRO
A
40
β1.586
β16.839
30.306
1.00
32.00
A
ATOM
5259
CB
PRO
A
40
β1.477
β18.186
31.007
1.00
32.11
A
ATOM
5260
CG
PRO
A
40
β0.591
β17.866
32.170
1.00
31.99
A
ATOM
5261
C
PRO
A
40
β2.830
β16.740
29.427
1.00
31.94
A
ATOM
5262
O
PRO
A
40
β2.734
β16.751
28.200
1.00
32.11
A
ATOM
5263
N
GLU
A
41
β3.995
β16.645
30.060
1.00
31.73
A
ATOM
5264
CA
GLU
A
41
β5.258
β16.542
29.338
1.00
31.51
A
ATOM
5265
CB
GLU
A
41
β6.433
β16.620
30.319
1.00
32.22
A
ATOM
5266
CG
GLU
A
41
β7.807
β16.488
29.668
1.00
33.37
A
ATOM
5267
CD
GLU
A
41
β8.272
β17.772
29.001
1.00
34.21
A
ATOM
5268
OE1
GLU
A
41
β7.544
β18.301
28.131
1.00
34.63
A
ATOM
5269
OE2
GLU
A
41
β9.374
β18.251
29.351
1.00
34.59
A
ATOM
5270
C
GLU
A
41
β5.344
β15.236
28.550
1.00
30.86
A
ATOM
5271
O
GLU
A
41
β5.612
β15.240
27.347
1.00
30.86
A
ATOM
5272
N
ILE
A
42
β5.116
β14.122
29.239
1.00
29.82
A
ATOM
5273
CA
ILE
A
42
β5.174
β12.797
28.624
1.00
28.89
A
ATOM
5274
CB
ILE
A
42
β4.914
β11.697
29.673
1.00
29.12
A
ATOM
5275
CG2
ILE
A
42
β4.936
β10.323
29.011
1.00
29.10
A
ATOM
5276
CG1
ILE
A
42
β5.973
β11.780
30.776
1.00
29.24
A
ATOM
5277
CD1
ILE
A
42
β5.692
β10.894
31.969
1.00
29.54
A
ATOM
5278
C
ILE
A
42
β4.162
β12.637
27.492
1.00
28.04
A
ATOM
5279
O
ILE
A
42
β4.476
β12.078
26.442
1.00
27.96
A
ATOM
5280
N
LYS
A
43
β2.949
β13.128
27.718
1.00
27.12
A
ATOM
5281
CA
LYS
A
43
β1.877
β13.041
26.733
1.00
26.46
A
ATOM
5282
CB
LYS
A
43
β0.644
β13.791
27.243
1.00
26.21
A
ATOM
5283
CG
LYS
A
43
0.542
β13.791
26.286
1.00
26.04
A
ATOM
5284
CD
LYS
A
43
1.639
β14.723
26.785
1.00
25.92
A
ATOM
5285
CE
LYS
A
43
2.864
β14.705
25.878
1.00
26.04
A
ATOM
5286
NZ
LYS
A
43
3.565
β13.389
25.888
1.00
25.88
A
ATOM
5287
C
LYS
A
43
β2.282
β13.599
25.371
1.00
26.05
A
ATOM
5288
O
LYS
A
43
β1.989
β13.002
24.333
1.00
25.81
A
ATOM
5328
N
GLY
A
49
0.690
β10.284
22.410
1.00
14.48
A
ATOM
5329
CA
GLY
A
49
0.907
β10.936
23.690
1.00
14.19
A
ATOM
5330
C
GLY
A
49
1.776
β10.250
24.725
1.00
14.00
A
ATOM
5331
O
GLY
A
49
2.495
β10.913
25.474
1.00
13.78
A
ATOM
5332
N
LYS
A
50
1.702
β8.928
24.792
1.00
13.70
A
ATOM
5333
CA
LYS
A
50
2.505
β8.180
25.749
1.00
13.72
A
ATOM
5334
CB
LYS
A
50
3.703
β7.544
25.032
1.00
14.43
A
ATOM
5335
CG
LYS
A
50
4.612
β8.550
24.344
1.00
15.06
A
ATOM
5336
CD
LYS
A
50
5.479
β9.277
25.357
1.00
15.66
A
ATOM
5337
CE
LYS
A
50
6.250
β10.411
24.705
1.00
16.36
A
ATOM
5338
NZ
LYS
A
50
6.972
β9.943
23.493
1.00
16.93
A
ATOM
5339
C
LYS
A
50
1.689
β7.085
26.416
1.00
13.59
A
ATOM
5340
O
LYS
A
50
0.670
β6.644
25.888
1.00
13.10
A
ATOM
5341
N
ILE
A
51
2.142
β6.661
27.588
1.00
13.34
A
ATOM
5342
CA
ILE
A
51
1.484
β5.588
28.305
1.00
13.51
A
ATOM
5343
CB
ILE
A
51
0.720
β6.100
29.544
1.00
14.11
A
ATOM
5344
CG2
ILE
A
51
β0.628
β6.656
29.113
1.00
14.02
A
ATOM
5345
CG1
ILE
A
51
1.563
β7.135
30.299
1.00
14.40
A
ATOM
5346
CD1
ILE
A
51
0.909
β7.639
31.571
1.00
15.17
A
ATOM
5347
C
ILE
A
51
2.543
β4.578
28.724
1.00
13.35
A
ATOM
5348
O
ILE
A
51
3.731
β4.892
28.769
1.00
13.56
A
ATOM
5349
N
PRO
A
52
2.122
β3.355
29.061
1.00
13.08
A
ATOM
5350
CD
PRO
A
52
3.043
β2.244
29.369
1.00
13.17
A
ATOM
5351
CA
PRO
A
52
0.732
β2.892
29.086
1.00
12.94
A
ATOM
5352
CB
PRO
A
52
0.838
β1.561
29.813
1.00
12.82
A
ATOM
5353
CG
PRO
A
52
2.132
β1.022
29.259
1.00
13.02
A
ATOM
5354
C
PRO
A
52
0.017
β2.716
27.749
1.00
12.81
A
ATOM
5355
O
PRO
A
52
0.625
β2.677
26.677
1.00
12.35
A
ATOM
5356
N
ILE
A
53
β1.300
β2.611
27.846
1.00
12.88
A
ATOM
5357
CA
ILE
A
53
β2.140
β2.343
26.697
1.00
13.33
A
ATOM
5358
CB
ILE
A
53
β2.916
β3.585
26.200
1.00
13.90
A
ATOM
5359
CG2
ILE
A
53
β1.950
β4.591
25.585
1.00
14.50
A
ATOM
5360
CG1
ILE
A
53
β3.736
β4.186
27.339
1.00
14.62
A
ATOM
5361
CD1
ILE
A
53
β4.703
β5.260
26.878
1.00
15.26
A
ATOM
5362
C
ILE
A
53
β3.132
β1.312
27.213
1.00
13.08
A
ATOM
5363
O
ILE
A
53
β3.373
β1.222
28.421
1.00
13.05
A
ATOM
5423
N
HIS
A
62
β1.221
β0.970
22.034
1.00
11.06
A
ATOM
5424
CA
HIS
A
62
β0.137
β1.598
22.788
1.00
10.38
A
ATOM
5425
CB
HIS
A
62
0.135
β3.029
22.287
1.00
10.67
A
ATOM
5426
CG
HIS
A
62
0.735
β3.103
20.917
1.00
11.13
A
ATOM
5427
CD2
HIS
A
62
1.972
β3.468
20.504
1.00
10.67
A
ATOM
5428
ND1
HIS
A
62
0.027
β2.801
19.773
1.00
11.52
A
ATOM
5429
CE1
HIS
A
62
0.800
β2.978
18.718
1.00
11.13
A
ATOM
5430
NE2
HIS
A
62
1.987
β3.383
19.134
1.00
12.00
A
ATOM
5431
C
HIS
A
62
1.136
β0.748
22.707
1.00
9.83
A
ATOM
5432
O
HIS
A
62
1.162
0.263
22.007
1.00
9.03
A
ATOM
5433
N
GLN
A
63
2.169
β1.173
23.436
1.00
9.33
A
ATOM
5434
CA
GLN
A
63
3.456
β0.486
23.515
1.00
8.74
A
ATOM
5435
CB
GLN
A
63
4.009
β0.166
22.119
1.00
8.90
A
ATOM
5436
CG
GLN
A
63
4.690
β1.358
21.414
1.00
8.45
A
ATOM
5437
CD
GLN
A
63
6.016
β1.771
22.058
1.00
9.03
A
ATOM
5438
OE1
GLN
A
63
6.588
β1.032
22.858
1.00
7.87
A
ATOM
5439
NE2
GLN
A
63
6.513
β2.954
21.691
1.00
8.38
A
ATOM
5440
C
GLN
A
63
3.316
0.778
24.362
1.00
8.66
A
ATOM
5441
O
GLN
A
63
2.739
1.783
23.938
1.00
7.74
A
ATOM
5442
N
SER
A
64
3.855
0.704
25.574
1.00
8.31
A
ATOM
5443
CA
SER
A
64
3.766
1.789
26.543
1.00
8.33
A
ATOM
5444
CB
SER
A
64
4.595
1.446
27.787
1.00
8.01
A
ATOM
5445
OG
SER
A
64
5.978
1.416
27.493
1.00
7.87
A
ATOM
5446
C
SER
A
64
4.153
3.172
26.040
1.00
8.36
A
ATOM
5447
O
SER
A
64
3.435
4.133
26.290
1.00
8.26
A
ATOM
5448
N
LEU
A
65
5.274
3.287
25.333
1.00
8.41
A
ATOM
5449
CA
LEU
A
65
5.708
4.601
24.866
1.00
8.36
A
ATOM
5450
CB
LEU
A
65
7.197
4.568
24.514
1.00
8.81
A
ATOM
5451
CG
LEU
A
65
8.082
4.104
25.687
1.00
9.51
A
ATOM
5452
CD1
LEU
A
65
9.553
4.275
25.322
1.00
10.70
A
ATOM
5453
CD2
LEU
A
65
7.763
4.915
26.941
1.00
9.59
A
ATOM
5454
C
LEU
A
65
4.867
5.102
23.691
1.00
8.52
A
ATOM
5455
O
LEU
A
65
4.659
6.308
23.540
1.00
8.38
A
ATOM
5662
N
ASP
A
93
13.380
7.412
24.678
1.00
8.42
A
ATOM
5663
CA
ASP
A
93
13.975
6.203
24.118
1.00
9.01
A
ATOM
5664
CB
ASP
A
93
14.076
6.291
22.584
1.00
9.85
A
ATOM
5665
CG
ASP
A
93
12.788
5.838
21.886
1.00
11.05
A
ATOM
5666
OD1
ASP
A
93
12.750
5.784
20.630
1.00
11.80
A
ATOM
5667
OD2
ASP
A
93
11.809
5.531
22.605
1.00
11.10
A
ATOM
5668
C
ASP
A
93
15.344
5.869
24.740
1.00
8.95
A
ATOM
5669
O
ASP
A
93
15.656
4.696
24.951
1.00
9.47
A
ATOM
5670
N
THR
A
94
16.156
6.881
25.036
1.00
8.96
A
ATOM
5671
CA
THR
A
94
17.462
6.638
25.661
1.00
8.70
A
ATOM
5672
CB
THR
A
94
18.240
7.965
25.849
1.00
9.08
A
ATOM
5673
OG1
THR
A
94
18.678
8.430
24.568
1.00
8.81
A
ATOM
5674
CG2
THR
A
94
19.462
7.778
26.759
1.00
8.34
A
ATOM
5675
C
THR
A
94
17.264
5.948
27.017
1.00
9.09
A
ATOM
5676
O
THR
A
94
17.967
4.987
27.347
1.00
8.99
A
ATOM
5677
N
LEU
A
95
16.302
6.442
27.792
1.00
8.65
A
ATOM
5678
CA
LEU
A
95
15.996
5.867
29.094
1.00
9.14
A
ATOM
5679
CB
LEU
A
95
14.965
6.725
29.838
1.00
9.16
A
ATOM
5680
CG
LEU
A
95
15.454
8.091
30.320
1.00
9.32
A
ATOM
5681
CD1
LEU
A
95
14.308
8.874
30.967
1.00
9.37
A
ATOM
5682
CD2
LEU
A
95
16.580
7.876
31.328
1.00
9.77
A
ATOM
5683
C
LEU
A
95
15.462
4.452
28.934
1.00
9.18
A
ATOM
5684
O
LEU
A
95
15.891
3.539
29.634
1.00
8.68
A
ATOM
5685
N
ASP
A
96
14.529
4.272
28.003
1.00
9.39
A
ATOM
5686
CA
ASP
A
96
13.950
2.960
27.759
1.00
9.93
A
ATOM
5687
CB
ASP
A
96
12.878
3.058
26.668
1.00
11.27
A
ATOM
5688
CG
ASP
A
96
12.035
1.796
26.564
1.00
12.51
A
ATOM
5689
OD1
ASP
A
96
11.700
1.220
27.616
1.00
14.48
A
ATOM
5690
OD2
ASP
A
96
11.698
1.382
25.444
1.00
13.59
A
ATOM
5691
C
ASP
A
96
15.051
1.981
27.354
1.00
9.66
A
ATOM
5692
O
ASP
A
96
15.094
0.854
27.845
1.00
9.47
A
ATOM
5693
N
ASP
A
97
15.951
2.419
26.476
1.00
9.43
A
ATOM
5694
CA
ASP
A
97
17.054
1.567
26.034
1.00
9.98
A
ATOM
5695
CB
ASP
A
97
18.033
2.334
25.134
1.00
9.49
A
ATOM
5696
CG
ASP
A
97
17.466
2.650
23.760
1.00
10.73
A
ATOM
5697
OD1
ASP
A
97
18.142
3.390
23.013
1.00
10.05
A
ATOM
5698
OD2
ASP
A
97
16.365
2.164
23.425
1.00
10.69
A
ATOM
5699
C
ASP
A
97
17.845
1.038
27.230
1.00
10.11
A
ATOM
5700
O
ASP
A
97
18.159
β0.150
27.296
1.00
10.03
A
ATOM
5701
N
PHE
A
98
18.185
1.923
28.164
1.00
10.63
A
ATOM
5702
CA
PHE
A
98
18.965
1.507
29.325
1.00
11.09
A
ATOM
5703
CB
PHE
A
98
19.440
2.717
30.134
1.00
11.78
A
ATOM
5704
CG
PHE
A
98
20.383
2.358
31.255
1.00
12.44
A
ATOM
5705
CD1
PHE
A
98
21.628
1.793
30.983
1.00
12.99
A
ATOM
5706
CD2
PHE
A
98
20.016
2.555
32.579
1.00
12.82
A
ATOM
5707
CE1
PHE
A
98
22.494
1.425
32.022
1.00
13.35
A
ATOM
5708
CE2
PHE
A
98
20.869
2.193
33.623
1.00
13.21
A
ATOM
5709
CZ
PHE
A
98
22.109
1.627
33.343
1.00
13.21
A
ATOM
5710
C
PHE
A
98
18.181
0.565
30.231
1.00
11.33
A
ATOM
5711
O
PHE
A
98
18.683
β0.494
30.616
1.00
11.57
A
ATOM
5712
N
MET
A
99
16.951
0.944
30.568
1.00
11.37
A
ATOM
5713
CA
MET
A
99
16.125
0.113
31.429
1.00
12.06
A
ATOM
5714
CB
MET
A
99
14.782
0.796
31.715
1.00
12.55
A
ATOM
5715
CG
MET
A
99
14.894
2.142
32.413
1.00
13.10
A
ATOM
5716
SD
MET
A
99
15.806
2.070
33.972
1.00
14.07
A
ATOM
5717
CE
MET
A
99
14.630
1.211
35.020
1.00
14.27
A
ATOM
5718
C
MET
A
99
15.877
β1.260
30.812
1.00
12.60
A
ATOM
5719
O
MET
A
99
15.754
β2.253
31.528
1.00
12.65
A
ATOM
5720
N
SER
A
100
15.807
β1.316
29.484
1.00
12.96
A
ATOM
5721
CA
SER
A
100
15.567
β2.576
28.784
1.00
13.81
A
ATOM
5722
CB
SER
A
100
15.121
β2.302
27.344
1.00
14.23
A
ATOM
5723
OG
SER
A
100
13.828
β1.725
27.328
1.00
15.92
A
ATOM
5724
C
SER
A
100
16.789
β3.494
28.785
1.00
14.13
A
ATOM
5725
O
SER
A
100
16.669
β4.686
28.507
1.00
14.04
A
ATOM
5726
N
CYS
A
101
17.959
β2.938
29.097
1.00
14.67
A
ATOM
5727
CA
CYS
A
101
19.187
β3.723
29.152
1.00
15.64
A
ATOM
5728
CB
CYS
A
101
20.415
β2.812
29.235
1.00
16.10
A
ATOM
5729
SG
CYS
A
101
20.893
β2.013
27.701
1.00
17.92
A
ATOM
5730
C
CYS
A
101
19.197
β4.670
30.350
1.00
15.85
A
ATOM
5731
O
CYS
A
101
19.926
β5.662
30.350
1.00
15.88
A
ATOM
5732
N
PHE
A
102
18.404
β4.361
31.373
1.00
15.73
A
ATOM
5733
CA
PHE
A
102
18.343
β5.214
32.562
1.00
15.76
A
ATOM
5734
CB
PHE
A
102
17.748
β4.462
33.754
1.00
15.27
A
ATOM
5735
CG
PHE
A
102
18.613
β3.348
34.258
1.00
15.10
A
ATOM
5736
CD1
PHE
A
102
18.642
β2.125
33.600
1.00
14.99
A
ATOM
5737
CD2
PHE
A
102
19.414
β3.527
35.380
1.00
14.73
A
ATOM
5738
CE1
PHE
A
102
19.457
β1.092
34.050
1.00
15.09
A
ATOM
5739
CE2
PHE
A
102
20.237
β2.500
35.841
1.00
14.94
A
ATOM
5740
CZ
PHE
A
102
20.256
β1.280
35.174
1.00
14.83
A
ATOM
5741
C
PHE
A
102
17.505
β6.455
32.295
1.00
16.19
A
ATOM
5742
O
PHE
A
102
16.415
β6.366
31.728
1.00
15.63
A
ATOM
5743
N
PRO
A
103
18.009
β7.632
32.699
1.00
16.76
A
ATOM
5744
CD
PRO
A
103
19.356
β7.845
33.260
1.00
17.02
A
ATOM
5745
CA
PRO
A
103
17.319
β8.914
32.512
1.00
17.47
A
ATOM
5746
CB
PRO
A
103
18.456
β9.923
32.609
1.00
17.20
A
ATOM
5747
CG
PRO
A
103
19.315
β9.315
33.668
1.00
17.07
A
ATOM
5748
C
PRO
A
103
16.246
β9.145
33.577
1.00
18.16
A
ATOM
5749
O
PRO
A
103
16.363
β10.043
34.418
1.00
18.22
A
ATOM
5750
N
TRP
A
104
15.197
β8.331
33.525
1.00
18.78
A
ATOM
5751
CA
TRP
A
104
14.099
β8.414
34.482
1.00
19.84
A
ATOM
5752
CB
TRP
A
104
13.017
β7.381
34.141
1.00
18.95
A
ATOM
5753
CG
TRP
A
104
13.517
β5.971
34.076
1.00
18.24
A
ATOM
5754
CD2
TRP
A
104
13.896
β5.144
35.182
1.00
17.79
A
ATOM
5755
CE2
TRP
A
104
14.321
β3.906
34.652
1.00
17.69
A
ATOM
5756
CE3
TRP
A
104
13.921
β5.329
36.572
1.00
17.54
A
ATOM
5757
CD1
TRP
A
104
13.720
β5.224
32.951
1.00
17.72
A
ATOM
5758
NE1
TRP
A
104
14.201
β3.981
33.289
1.00
17.64
A
ATOM
5759
CZ2
TRP
A
104
14.765
β2.856
35.463
1.00
17.79
A
ATOM
5760
CZ3
TRP
A
104
14.363
β4.282
37.379
1.00
17.58
A
ATOM
5761
CH2
TRP
A
104
14.778
β3.064
36.820
1.00
17.48
A
ATOM
5762
C
TRP
A
104
13.449
β9.790
34.572
1.00
20.99
A
ATOM
5763
O
TRP
A
104
13.031
β10.207
35.650
1.00
21.33
A
ATOM
5764
N
ALA
A
105
13.359
β10.493
33.447
1.00
22.46
A
ATOM
5765
CA
ALA
A
105
12.720
β11.807
33.434
1.00
23.88
A
ATOM
5766
CB
ALA
A
105
11.878
β11.961
32.169
1.00
23.69
A
ATOM
5767
C
ALA
A
105
13.685
β12.982
33.565
1.00
24.90
A
ATOM
5768
O
ALA
A
105
13.262
β14.136
33.576
1.00
25.13
A
ATOM
5769
N
GLU
A
106
14.976
β12.686
33.675
1.00
26.10
A
ATOM
5770
CA
GLU
A
106
15.996
β13.721
33.803
1.00
27.43
A
ATOM
5771
CB
GLU
A
106
17.388
β13.083
33.790
1.00
27.61
A
ATOM
5772
CG
GLU
A
106
18.550
β14.065
33.842
1.00
28.16
A
ATOM
5773
CD
GLU
A
106
18.455
β15.144
32.775
1.00
28.35
A
ATOM
5774
OE1
GLU
A
106
17.850
β16.200
33.045
1.00
28.68
A
ATOM
5775
OE2
GLU
A
106
18.973
β14.931
31.662
1.00
28.90
A
ATOM
5776
C
GLU
A
106
15.823
β14.543
35.077
1.00
28.31
A
ATOM
5777
O
GLU
A
106
15.898
β14.010
36.185
1.00
28.41
A
ATOM
5778
N
LYS
A
107
15.591
β15.842
34.908
1.00
29.48
A
ATOM
5779
CA
LYS
A
107
15.420
β16.754
36.038
1.00
30.63
A
ATOM
5780
CB
LYS
A
107
14.695
β18.028
35.594
1.00
31.06
A
ATOM
5781
CG
LYS
A
107
13.187
β18.016
35.779
1.00
31.97
A
ATOM
5782
CD
LYS
A
107
12.495
β17.030
34.864
1.00
32.92
A
ATOM
5783
CE
LYS
A
107
10.983
β17.201
34.945
1.00
33.65
A
ATOM
5784
NZ
LYS
A
107
10.485
β17.067
36.346
1.00
34.05
A
ATOM
5785
C
LYS
A
107
16.775
β17.133
36.630
1.00
31.06
A
ATOM
5786
O
LYS
A
107
16.874
β17.465
37.810
1.00
31.19
A
ATOM
5787
N
LYS
A
108
17.810
β17.094
35.796
1.00
31.69
A
ATOM
5788
CA
LYS
A
108
19.163
β17.421
36.231
1.00
32.35
A
ATOM
5789
CB
LYS
A
108
20.082
β17.563
35.017
1.00
32.50
A
ATOM
5790
CG
LYS
A
108
19.634
β18.632
34.033
1.00
32.81
A
ATOM
5791
CD
LYS
A
108
20.454
β18.602
32.757
1.00
33.35
A
ATOM
5792
CE
LYS
A
108
19.977
β19.664
31.777
1.00
33.34
A
ATOM
5793
NZ
LYS
A
108
20.660
β19.552
30.454
1.00
33.69
A
ATOM
5794
C
LYS
A
108
19.668
β16.305
37.143
1.00
32.68
A
ATOM
5795
O
LYS
A
108
20.180
β15.288
36.675
1.00
32.69
A
ATOM
5796
N
GLN
A
109
19.518
β16.510
38.447
1.00
33.05
A
ATOM
5797
CA
GLN
A
109
19.923
β15.529
39.443
1.00
33.40
A
ATOM
5798
CB
GLN
A
109
19.719
β16.101
40.846
1.00
34.05
A
ATOM
5799
CG
GLN
A
109
18.943
β15.175
41.763
1.00
34.95
A
ATOM
5800
CD
GLN
A
109
17.561
β14.854
41.223
1.00
35.27
A
ATOM
5801
OE1
GLN
A
109
16.934
β13.878
41.633
1.00
35.73
A
ATOM
5802
NE2
GLN
A
109
17.077
β15.682
40.301
1.00
35.62
A
ATOM
5803
C
GLN
A
109
21.360
β15.042
39.293
1.00
33.21
A
ATOM
5804
O
GLN
A
109
21.619
β13.842
39.374
1.00
33.28
A
ATOM
5805
N
ASP
A
110
22.290
β15.966
39.078
1.00
32.78
A
ATOM
5806
CA
ASP
A
110
23.692
β15.597
38.927
1.00
32.30
A
ATOM
5807
CB
ASP
A
110
24.569
β16.852
38.841
1.00
32.93
A
ATOM
5808
CG
ASP
A
110
24.303
β17.670
37.592
1.00
33.42
A
ATOM
5809
OD1
ASP
A
110
23.137
β18.065
37.371
1.00
33.92
A
ATOM
5810
OD2
ASP
A
110
25.263
β17.921
36.832
1.00
33.95
A
ATOM
5811
C
ASP
A
110
23.891
β14.734
37.684
1.00
31.55
A
ATOM
5812
O
ASP
A
110
24.641
β13.759
37.708
1.00
31.47
A
ATOM
5813
N
VAL
A
111
23.211
β15.096
36.600
1.00
30.50
A
ATOM
5814
CA
VAL
A
111
23.310
β14.352
35.350
1.00
29.55
A
ATOM
5815
CB
VAL
A
111
22.661
β15.130
34.188
1.00
29.61
A
ATOM
5816
CG1
VAL
A
111
22.743
β14.322
32.907
1.00
29.78
A
ATOM
5817
CG2
VAL
A
111
23.353
β16.469
34.017
1.00
29.84
A
ATOM
5818
C
VAL
A
111
22.613
β13.000
35.485
1.00
28.61
A
ATOM
5819
O
VAL
A
111
23.069
β11.995
34.939
1.00
28.38
A
ATOM
5820
N
LYS
A
112
21.509
β12.986
36.224
1.00
27.55
A
ATOM
5821
CA
LYS
A
112
20.746
β11.763
36.435
1.00
26.48
A
ATOM
5822
CB
LYS
A
112
19.414
β12.083
37.117
1.00
26.47
A
ATOM
5823
CG
LYS
A
112
18.452
β10.907
37.177
1.00
25.94
A
ATOM
5824
CD
LYS
A
112
17.173
β11.278
37.904
1.00
26.05
A
ATOM
5825
CE
LYS
A
112
16.181
β10.125
37.906
1.00
25.77
A
ATOM
5826
NZ
LYS
A
112
14.951
β10.457
38.676
1.00
25.64
A
ATOM
5827
C
LYS
A
112
21.523
β10.765
37.287
1.00
26.12
A
ATOM
5828
O
LYS
A
112
21.631
β9.589
36.941
1.00
25.60
A
ATOM
5829
N
GLU
A
113
22.062
β11.243
38.404
1.00
25.24
A
ATOM
5830
CA
GLU
A
113
22.818
β10.393
39.314
1.00
25.10
A
ATOM
5831
CB
GLU
A
113
23.128
β11.159
40.605
1.00
25.39
A
ATOM
5832
CG
GLU
A
113
23.862
β10.347
41.669
1.00
25.63
A
ATOM
5833
CD
GLU
A
113
23.026
β9.213
42.248
1.00
25.83
A
ATOM
5834
OE1
GLU
A
113
23.522
β8.525
43.170
1.00
25.56
A
ATOM
5835
OE2
GLU
A
113
21.880
β9.008
41.786
1.00
25.58
A
ATOM
5836
C
GLU
A
113
24.113
β9.891
38.676
1.00
24.67
A
ATOM
5837
O
GLU
A
113
24.578
β8.791
38.975
1.00
24.33
A
ATOM
5838
N
GLN
A
114
24.689
β10.702
37.796
1.00
24.42
A
ATOM
5839
CA
GLN
A
114
25.926
β10.341
37.116
1.00
24.24
A
ATOM
5840
CB
GLN
A
114
26.438
β11.538
36.308
1.00
24.91
A
ATOM
5841
CG
GLN
A
114
27.868
β11.417
35.789
1.00
25.97
A
ATOM
5842
CD
GLN
A
114
28.030
β10.372
34.700
1.00
26.74
A
ATOM
5843
OE1
GLN
A
114
27.278
β10.353
33.723
1.00
26.88
A
ATOM
5844
NE2
GLN
A
114
29.026
β9.502
34.856
1.00
27.12
A
ATOM
5845
C
GLN
A
114
25.685
β9.148
36.193
1.00
23.68
A
ATOM
5846
O
GLN
A
114
26.465
β8.194
36.180
1.00
23.45
A
ATOM
5847
N
MET
A
115
24.598
β9.196
35.429
1.00
22.98
A
ATOM
5848
CA
MET
A
115
24.284
β8.113
34.503
1.00
22.57
A
ATOM
5849
CB
MET
A
115
23.229
β8.566
33.489
1.00
24.00
A
ATOM
5850
CG
MET
A
115
22.980
β7.560
32.371
1.00
25.61
A
ATOM
5851
SD
MET
A
115
24.507
β6.939
31.592
1.00
28.29
A
ATOM
5852
CE
MET
A
115
24.966
β8.333
30.583
1.00
27.44
A
ATOM
5853
C
MET
A
115
23.815
β6.855
35.228
1.00
21.47
A
ATOM
5854
O
MET
A
115
24.191
β5.747
34.851
1.00
20.89
A
ATOM
5855
N
PHE
A
116
22.998
β7.025
36.265
1.00
20.55
A
ATOM
5856
CA
PHE
A
116
22.515
β5.882
37.033
1.00
19.83
A
ATOM
5857
CB
PHE
A
116
21.626
β6.334
38.195
1.00
19.24
A
ATOM
5858
CG
PHE
A
116
20.154
β6.260
37.901
1.00
18.22
A
ATOM
5859
CD1
PHE
A
116
19.554
β7.163
37.030
1.00
17.96
A
ATOM
5860
CD2
PHE
A
116
19.368
β5.284
38.501
1.00
17.91
A
ATOM
5861
CE1
PHE
A
116
18.186
β7.096
36.761
1.00
17.74
A
ATOM
5862
CE2
PHE
A
116
18.001
β5.205
38.241
1.00
17.75
A
ATOM
5863
CZ
PHE
A
116
17.409
β6.114
37.368
1.00
17.62
A
ATOM
5864
C
PHE
A
116
23.701
β5.110
37.593
1.00
20.07
A
ATOM
5865
O
PHE
A
116
23.789
β3.891
37.450
1.00
19.59
A
ATOM
6152
N
TYR
A
152
9.211
10.332
32.716
1.00
8.70
A
ATOM
6153
CA
TYR
A
152
9.897
9.070
32.511
1.00
8.91
A
ATOM
6154
CB
TYR
A
152
10.120
8.824
31.021
1.00
9.31
A
ATOM
6155
CG
TYR
A
152
10.158
7.355
30.660
1.00
10.11
A
ATOM
6156
CD1
TYR
A
152
9.197
6.466
31.160
1.00
10.35
A
ATOM
6157
CE1
TYR
A
152
9.215
5.109
30.811
1.00
10.49
A
ATOM
6158
CD2
TYR
A
152
11.137
6.854
29.804
1.00
10.28
A
ATOM
6159
CE2
TYR
A
152
11.160
5.505
29.448
1.00
10.37
A
ATOM
6160
CZ
TYR
A
152
10.206
4.642
29.950
1.00
10.60
A
ATOM
6161
OH
TYR
A
152
10.245
3.314
29.587
1.00
10.57
A
ATOM
6162
C
TYR
A
152
11.211
9.033
33.272
1.00
9.20
A
ATOM
6163
O
TYR
A
152
11.622
7.982
33.759
1.00
9.19
A
ATOM
6164
N
TRP
A
153
11.869
10.180
33.386
1.00
9.22
A
ATOM
6165
CA
TRP
A
153
13.113
10.224
34.135
1.00
9.64
A
ATOM
6166
CB
TRP
A
153
13.752
11.613
34.067
1.00
10.03
A
ATOM
6167
CG
TRP
A
153
14.748
11.836
35.157
1.00
10.79
A
ATOM
6168
CD2
TRP
A
153
15.900
11.033
35.441
1.00
11.30
A
ATOM
6169
CE2
TRP
A
153
16.521
11.583
36.585
1.00
11.43
A
ATOM
6170
CE3
TRP
A
153
16.467
9.899
34.841
1.00
11.63
A
ATOM
6171
CD1
TRP
A
153
14.717
12.816
36.111
1.00
10.88
A
ATOM
6172
NE1
TRP
A
153
15.780
12.669
36.974
1.00
11.27
A
ATOM
6173
CZ2
TRP
A
153
17.682
11.040
37.142
1.00
11.66
A
ATOM
6174
CZ3
TRP
A
153
17.629
9.354
35.398
1.00
12.00
A
ATOM
6175
CH2
TRP
A
153
18.221
9.931
36.539
1.00
11.19
A
ATOM
6176
C
TRP
A
153
12.836
9.867
35.593
1.00
9.64
A
ATOM
6177
O
TRP
A
153
13.518
9.022
36.175
1.00
9.85
A
ATOM
6178
N
GLU
A
154
11.827
10.504
36.177
1.00
9.88
A
ATOM
6179
CA
GLU
A
154
11.491
10.260
37.570
1.00
9.73
A
ATOM
6180
CB
GLU
A
154
10.379
11.222
38.007
1.00
10.24
A
ATOM
6181
CG
GLU
A
154
10.187
11.310
39.509
1.00
11.28
A
ATOM
6182
CD
GLU
A
154
9.315
10.199
40.035
1.00
11.50
A
ATOM
6183
OE1
GLU
A
154
9.291
9.987
41.267
1.00
12.33
A
ATOM
6184
OE2
GLU
A
154
8.645
9.543
39.207
1.00
12.17
A
ATOM
6185
C
GLU
A
154
11.081
8.802
37.785
1.00
9.53
A
ATOM
6186
O
GLU
A
154
11.468
8.180
38.776
1.00
9.12
A
ATOM
6187
N
ILE
A
155
10.320
8.257
36.837
1.00
8.98
A
ATOM
6188
CA
ILE
A
155
9.870
6.875
36.904
1.00
8.87
A
ATOM
6189
CB
ILE
A
155
8.810
6.599
35.815
1.00
8.72
A
ATOM
6190
CG2
ILE
A
155
8.550
5.097
35.683
1.00
9.06
A
ATOM
6191
CG1
ILE
A
155
7.524
7.354
36.173
1.00
8.74
A
ATOM
6192
CD1
ILE
A
155
6.467
7.383
35.064
1.00
8.73
A
ATOM
6193
C
ILE
A
155
11.035
5.888
36.782
1.00
9.35
A
ATOM
6194
O
ILE
A
155
11.180
4.986
37.609
1.00
9.36
A
ATOM
6195
N
CYS
A
156
11.873
6.063
35.766
1.00
9.31
A
ATOM
6196
CA
CYS
A
156
13.012
5.175
35.589
1.00
10.15
A
ATOM
6197
CB
CYS
A
156
13.734
5.471
34.269
1.00
10.37
A
ATOM
6198
SG
CYS
A
156
12.770
5.037
32.774
1.00
11.81
A
ATOM
6199
C
CYS
A
156
14.008
5.280
36.741
1.00
10.50
A
ATOM
6200
O
CYS
A
156
14.480
4.262
37.247
1.00
10.92
A
ATOM
6201
N
SER
A
157
14.325
6.499
37.163
1.00
10.75
A
ATOM
6202
CA
SER
A
157
15.291
6.680
38.246
1.00
10.88
A
ATOM
6203
CB
SER
A
157
15.633
8.167
38.431
1.00
11.09
A
ATOM
6204
OG
SER
A
157
14.501
8.948
38.749
1.00
11.29
A
ATOM
6205
C
SER
A
157
14.813
6.073
39.565
1.00
11.31
A
ATOM
6206
O
SER
A
157
15.618
5.576
40.357
1.00
11.45
A
ATOM
6207
N
THR
A
158
13.506
6.113
39.799
1.00
11.14
A
ATOM
6208
CA
THR
A
158
12.932
5.538
41.008
1.00
11.46
A
ATOM
6209
CB
THR
A
158
11.396
5.654
40.996
1.00
10.96
A
ATOM
6210
OG1
THR
A
158
11.028
7.026
41.168
1.00
11.35
A
ATOM
6211
CG2
THR
A
158
10.775
4.806
42.114
1.00
10.93
A
ATOM
6212
C
THR
A
158
13.310
4.059
41.104
1.00
11.75
A
ATOM
6213
O
THR
A
158
13.749
3.588
42.151
1.00
11.75
A
ATOM
6214
N
THR
A
159
13.139
3.328
40.006
1.00
11.91
A
ATOM
6215
CA
THR
A
159
13.470
1.910
40.002
1.00
12.52
A
ATOM
6216
CB
THR
A
159
12.884
1.205
38.760
1.00
12.63
A
ATOM
6217
OG1
THR
A
159
11.455
1.252
38.832
1.00
12.91
A
ATOM
6218
CG2
THR
A
159
13.327
β0.263
38.705
1.00
12.73
A
ATOM
6219
C
THR
A
159
14.978
1.666
40.084
1.00
12.45
A
ATOM
6220
O
THR
A
159
15.424
0.723
40.739
1.00
12.48
A
ATOM
6221
N
LEU
A
160
15.767
2.516
39.436
1.00
12.52
A
ATOM
6222
CA
LEU
A
160
17.215
2.356
39.490
1.00
12.72
A
ATOM
6223
CB
LEU
A
160
17.908
3.355
38.555
1.00
12.33
A
ATOM
6224
CG
LEU
A
160
17.690
3.148
37.047
1.00
13.04
A
ATOM
6225
CD1
LEU
A
160
18.367
4.267
36.268
1.00
12.38
A
ATOM
6226
CD2
LEU
A
160
18.247
1.793
36.629
1.00
12.53
A
ATOM
6227
C
LEU
A
160
17.716
2.563
40.922
1.00
12.87
A
ATOM
6228
O
LEU
A
160
18.607
1.850
41.380
1.00
13.07
A
ATOM
6229
N
LEU
A
161
17.130
3.528
41.628
1.00
13.22
A
ATOM
6230
CA
LEU
A
161
17.530
3.828
43.000
1.00
13.77
A
ATOM
6231
CB
LEU
A
161
16.833
5.102
43.490
1.00
13.77
A
ATOM
6232
CG
LEU
A
161
17.314
6.417
42.863
1.00
13.80
A
ATOM
6233
CD1
LEU
A
161
16.371
7.552
43.241
1.00
13.46
A
ATOM
6234
CD2
LEU
A
161
18.736
6.723
43.329
1.00
13.49
A
ATOM
6235
C
LEU
A
161
17.252
2.684
43.967
1.00
14.34
A
ATOM
6236
O
LEU
A
161
17.839
2.619
45.050
1.00
14.37
A
ATOM
6237
N
VAL
A
162
16.350
1.792
43.578
1.00
14.42
A
ATOM
6238
CA
VAL
A
162
16.019
0.639
44.404
1.00
15.39
A
ATOM
6239
CB
VAL
A
162
14.826
β0.146
43.813
1.00
15.43
A
ATOM
6240
CG1
VAL
A
162
14.643
β1.467
44.565
1.00
15.56
A
ATOM
6241
CG2
VAL
A
162
13.559
0.698
43.910
1.00
15.37
A
ATOM
6242
C
VAL
A
162
17.232
β0.289
44.493
1.00
16.01
A
ATOM
6243
O
VAL
A
162
17.490
β0.899
45.535
1.00
16.21
A
ATOM
6244
N
PHE
A
163
17.982
β0.381
43.399
1.00
16.34
A
ATOM
6245
CA
PHE
A
163
19.160
β1.237
43.354
1.00
17.20
A
ATOM
6246
CB
PHE
A
163
19.218
β1.999
42.026
1.00
17.31
A
ATOM
6247
CG
PHE
A
163
17.979
β2.791
41.729
1.00
18.00
A
ATOM
6248
CD1
PHE
A
163
16.865
β2.177
41.173
1.00
18.03
A
ATOM
6249
CD2
PHE
A
163
17.917
β4.149
42.029
1.00
18.06
A
ATOM
6250
CE1
PHE
A
163
15.704
β2.900
40.922
1.00
18.23
A
ATOM
6251
CE2
PHE
A
163
16.757
β4.884
41.782
1.00
18.01
A
ATOM
6252
CZ
PHE
A
163
15.649
β4.258
41.227
1.00
18.18
A
ATOM
6253
C
PHE
A
163
20.470
β0.482
43.553
1.00
17.48
A
ATOM
6254
O
PHE
A
163
21.473
β1.078
43.937
1.00
17.90
A
ATOM
6528
N
THR
A
197
4.591
β0.941
45.453
1.00
17.89
A
ATOM
6529
CA
THR
A
197
5.221
β2.157
44.953
1.00
17.58
A
ATOM
6530
CB
THR
A
197
4.623
β2.571
43.592
1.00
17.29
A
ATOM
6531
OG1
THR
A
197
4.796
β1.501
42.652
1.00
17.06
A
ATOM
6532
CG2
THR
A
197
3.135
β2.881
43.732
1.00
17.03
A
ATOM
6533
C
THR
A
197
6.712
β1.903
44.780
1.00
17.29
A
ATOM
6534
O
THR
A
197
7.139
β0.757
44.661
1.00
17.19
A
ATOM
6535
N
LYS
A
198
7.507
β2.967
44.775
1.00
17.12
A
ATOM
6536
CA
LYS
A
198
8.948
β2.813
44.620
1.00
17.28
A
ATOM
6537
CB
LYS
A
198
9.647
β4.168
44.727
1.00
17.40
A
ATOM
6538
CG
LYS
A
198
11.159
β4.088
44.582
1.00
17.55
A
ATOM
6539
CD
LYS
A
198
11.792
β5.459
44.688
1.00
17.80
A
ATOM
6540
CE
LYS
A
198
13.304
β5.355
44.747
1.00
17.96
A
ATOM
6541
NZ
LYS
A
198
13.944
β6.692
44.918
1.00
19.01
A
ATOM
6542
C
LYS
A
198
9.292
β2.172
43.280
1.00
17.06
A
ATOM
6543
O
LYS
A
198
9.996
β1.163
43.225
1.00
16.95
A
ATOM
6544
N
LEU
A
199
8.783
β2.762
42.205
1.00
17.25
A
ATOM
6545
CA
LEU
A
199
9.049
β2.271
40.860
1.00
17.51
A
ATOM
6546
CB
LEU
A
199
9.557
β3.420
39.987
1.00
18.10
A
ATOM
6547
CG
LEU
A
199
10.722
β4.239
40.550
1.00
18.31
A
ATOM
6548
CD1
LEU
A
199
11.046
β5.365
39.591
1.00
18.98
A
ATOM
6549
CD2
LEU
A
199
11.941
β3.350
40.768
1.00
18.60
A
ATOM
6550
C
LEU
A
199
7.804
β1.655
40.228
1.00
17.54
A
ATOM
6551
O
LEU
A
199
6.789
β1.503
40.943
1.00
17.46
A
ATOM
6552
OXT
LEU
A
199
7.864
β1.331
39.025
1.00
17.38
A
ATOM
6613
N1
GSH
H
200
8.267
β2.783
25.084
1.00
18.14
H
ATOM
6614
CA1
GSH
H
200
6.892
β3.012
25.512
1.00
18.05
H
ATOM
6615
C1
GSH
H
200
6.253
β1.716
26.049
1.00
17.74
H
ATOM
6616
O11
GSH
H
200
6.974
β0.743
26.300
1.00
17.76
H
ATOM
6617
O12
GSH
H
200
4.957
β1.770
26.305
1.00
17.69
H
ATOM
6618
CB1
GSH
H
200
6.915
β4.033
26.658
1.00
18.51
H
ATOM
6619
CG1
GSH
H
200
6.911
β5.492
26.184
1.00
19.29
H
ATOM
6620
CD1
GSH
H
200
7.126
β6.355
27.445
1.00
18.72
H
ATOM
6621
OE1
GSH
H
200
8.184
β6.947
27.593
1.00
19.64
H
ATOM
6622
N2
GSH
H
200
6.110
β6.407
28.322
1.00
18.69
H
ATOM
6623
CA2
GSH
H
200
6.216
β7.299
29.489
1.00
18.57
H
ATOM
6624
C2
GSH
H
200
5.273
β8.489
29.291
1.00
19.14
H
ATOM
6625
O2
GSH
H
200
4.151
β8.358
28.784
1.00
19.07
H
ATOM
6626
CB2
GSH
H
200
5.800
β6.596
30.799
1.00
18.29
H
ATOM
6627
SG2
GSH
H
200
7.094
β5.503
31.467
1.00
17.57
H
ATOM
6628
N3
GSH
H
200
5.713
β9.677
29.767
1.00
19.66
H
ATOM
6629
CA3
GSH
H
200
4.866
β10.887
29.805
1.00
20.05
H
ATOM
6630
C3
GSH
H
200
5.256
β11.824
28.677
1.00
20.59
H
ATOM
6631
O31
GSH
H
200
4.643
β12.911
28.623
1.00
20.61
H
ATOM
6632
O32
GSH
H
200
6.164
β11.461
27.881
1.00
20.69
H
ATOM
6633
CA + 2
CA2
M
900
12.319
1.399
22.690
1.00
23.39
M
ATOM
6700
OH2
WAT
S
68
14.121
2.911
22.047
1.00
14.43
S
ATOM
6701
OH2
WAT
S
69
10.382
0.015
22.374
1.00
17.83
S
ATOM
6702
OH2
WAT
S
70
6.835
1.587
23.510
1.00
10.00
S
ATOM
6703
OH2
WAT
S
71
9.084
0.596
24.637
1.00
20.95
S
ATOM
6704
OH2
WAT
S
72
7.464
2.364
29.866
1.00
18.58
S
ATOM
6705
OH2
WAT
S
73
6.627
3.292
32.747
1.00
10.51
S
ATOM
6706
OH2
WAT
S
74
10.027
β0.425
37.514
1.00
16.92
S
ATOM
6707
OH2
WAT
S
75
8.932
1.748
36.205
1.00
14.34
S
ATOM
6708
OH2
WAT
S
76
9.214
3.513
38.532
1.00
18.39
S
ATOM
6736
OH2
WAT
S
106
8.886
β7.534
20.205
1.00
13.51
S
ATOM
6737
OH2
WAT
S
107
3.110
β4.937
22.720
1.00
12.05
S
ATOM
6738
OH2
WAT
S
108
0.868
β6.588
23.134
1.00
10.94
S
ATOM
6739
OH2
WAT
S
109
5.765
β8.770
20.668
1.00
22.48
S
ATOM
6740
OH2
WAT
S
110
7.826
β6.141
22.398
1.00
11.14
S
ATOM
6741
OH2
WAT
S
111
5.382
β6.173
21.467
1.00
10.04
S
ATOM
6742
OH2
WAT
S
112
13.216
β1.032
21.636
1.00
18.10
S
ATOM
6744
OH2
WAT
S
114
17.856
β1.808
25.058
1.00
20.41
S
ATOM
6760
OH2
WAT
S
130
3.197
β14.232
20.833
1.00
51.90
S
ATOM
6991
OH2
WAT
S
374
1.473
2.207
40.356
1.00
10.67
S
ATOM
6992
OH2
WAT
S
375
4.951
1.805
44.037
1.00
15.41
S
ATOM
7014
OH2
WAT
S
399
β1.260
β6.795
21.531
1.00
15.82
S
ATOM
7015
OH2
WAT
S
400
β2.774
β4.748
20.376
1.00
27.99
S
ATOM
7018
OH2
WAT
S
403
2.577
0.177
41.980
1.00
13.62
S
ATOM
7019
OH2
WAT
S
404
0.564
β8.538
39.036
1.00
23.05
S
ATOM
7020
OH2
WAT
S
405
8.238
β9.999
31.265
1.00
29.66
S
ATOM
7040
OH2
WAT
S
426
11.203
0.001
32.951
1.00
36.44
S
ATOM
7041
OH2
WAT
S
428
15.066
β17.180
32.416
1.00
31.37
S
ATOM
7042
OH2
WAT
S
429
10.965
β7.436
30.782
1.00
46.48
S
ATOM
7053
OH2
WAT
S
443
β2.454
β1.326
35.257
1.00
9.90
S
ATOM
7075
OH2
WAT
S
476
9.258
β15.961
22.392
1.00
35.74
S
ATOM
7079
OH2
WAT
S
484
18.667
β6.199
25.509
1.00
51.86
S
ATOM
7181
OH2
WAT
S
609
14.259
0.633
24.144
1.00
13.45
S
ATOM
7185
OH2
WAT
S
616
6.184
β5.556
45.296
1.00
23.90
S
ATOM
7186
OH2
WAT
S
617
8.234
β7.048
46.247
1.00
26.45
S
ATOM
7201
OH2
WAT
S
637
8.943
β7.562
24.594
1.00
21.20
S
ATOM
7202
OH2
WAT
S
638
10.718
β9.017
21.394
1.00
20.69
S
ATOM
7203
OH2
WAT
S
639
6.772
β12.758
20.621
1.00
31.01
S
ATOM
7204
OH2
WAT
S
640
4.298
β12.631
22.679
1.00
44.61
S
ATOM
7205
OH2
WAT
S
642
11.438
β5.078
25.419
1.00
41.38
S
ATOM
7215
OH2
WAT
S
657
2.956
β3.352
25.272
1.00
13.15
S
ATOM
7232
OH2
WAT
S
690
14.369
β9.780
30.964
1.00
44.36
S
ATOM
7233
OH2
WAT
S
692
18.178
β7.756
40.325
1.00
19.70
S
ATOM
7235
OH2
WAT
S
696
7.112
β5.132
42.047
1.00
21.00
S
ATOM
7237
OH2
WAT
S
698
8.595
β7.307
41.589
1.00
30.04
S
ATOM
7238
OH2
WAT
S
699
13.321
β7.321
42.140
1.00
27.80
S
ATOM
7240
OH2
WAT
S
702
β6.903
β2.845
28.812
1.00
20.55
S
ATOM
7245
OH2
WAT
S
707
10.773
3.112
22.561
1.00
18.01
S
ATOM
7249
OH2
WAT
S
713
14.133
β12.827
37.720
1.00
37.72
S
ATOM
7257
OH2
WAT
S
729
9.660
β4.357
34.020
1.00
40.28
S
ATOM
7260
OH2
WAT
S
735
10.625
β2.519
35.392
1.00
46.30
S
ATOM
7291
OH2
WAT
S
783
8.130
β9.654
27.367
1.00
21.27
S
ATOM
7318
OH2
WAT
S
831
5.332
β11.112
19.145
1.00
24.71
S
ATOM
7333
OH2
WAT
S
860
15.591
β0.692
20.940
1.00
38.98
S
ATOM
7334
OH2
WAT
S
861
15.057
β5.068
23.204
1.00
45.10
S
ATOM
7336
OH2
WAT
S
864
17.064
β8.176
25.940
1.00
41.30
S
ATOM
7368
OH2
WAT
S
916
4.717
β6.156
42.468
1.00
32.94
S
ATOM
7371
OH2
WAT
S
920
19.610
β12.642
30.175
1.00
31.99
S
ATOM
7386
OH2
WAT
S
948
12.372
1.268
20.616
1.00
22.94
S
ATOM
7399
OH2
WAT
S
968
7.575
β13.636
26.467
1.00
40.77
S
ATOM
7400
OH2
WAT
S
969
13.034
β12.270
21.957
1.00
29.54
S
ATOM
7415
OH2
WAT
T
1
13.128
β8.340
38.325
1.00
43.19
T
ATOM
7416
OH2
WAT
T
2
9.607
β8.619
44.219
1.00
27.56
T
ATOM
7503
OH2
WAT
T
98
3.711
β6.417
45.304
1.00
30.04
T
ATOM
7507
OH2
WAT
T
102
β3.417
β7.320
40.850
1.00
33.06
T
ATOM
7602
OH2
WAT
T
203
14.604
β1.609
23.500
1.00
40.59
T
ATOM
7612
OH2
WAT
T
215
4.850
β13.737
39.498
1.00
42.03
T
ATOM
7613
OH2
WAT
T
216
5.093
β14.055
32.065
1.00
39.20
T
ATOM
7616
OH2
WAT
T
219
11.030
β2.293
26.081
1.00
37.10
T
ATOM
7619
OH2
WAT
T
225
7.449
β9.230
35.544
1.00
45.80
T
ATOM
7620
OH2
WAT
T
226
10.479
β7.325
36.925
1.00
40.53
T
ATOM
7632
OH2
WAT
T
263
16.989
β4.269
24.857
1.00
37.79
T
ATOM
7633
OH2
WAT
T
264
16.818
β0.589
23.119
1.00
33.03
T
ATOM
7634
OH2
WAT
T
265
12.877
β2.966
24.468
1.00
44.25
T
ATOM
7637
OH2
WAT
T
268
15.829
β10.496
25.604
1.00
39.46
T
ATOM
7638
OH2
WAT
T
269
12.401
β18.158
31.715
1.00
28.89
T
ATOM
7669
OH2
WAT
T
341
6.084
β13.571
24.399
1.00
44.58
T
ATOM
7670
OH2
WAT
T
342
12.132
β14.509
26.051
1.00
36.17
T
ATOM
7723
OH2
WAT
T
439
10.138
β4.873
30.054
1.00
32.06
T
TABLE 2
Three-dimensional coordinate of the complex of human
hematopoietic PGDS (SEQ ID NO: 1) with magnesium and
glutathione
ATOM
4966
N
TYR
A
8
24.798
32.294
34.444
1.00
27.67
A
ATOM
4967
CA
TYR
A
8
23.375
32.556
34.622
1.00
27.57
A
ATOM
4968
CB
TYR
A
8
22.609
31.228
34.679
1.00
26.91
A
ATOM
4969
CG
TYR
A
8
21.105
31.363
34.647
1.00
26.02
A
ATOM
4970
CD1
TYR
A
8
20.462
31.990
33.580
1.00
25.80
A
ATOM
4971
CE1
TYR
A
8
19.075
32.097
33.536
1.00
25.34
A
ATOM
4972
CD2
TYR
A
8
20.319
30.843
35.674
1.00
25.72
A
ATOM
4973
CE2
TYR
A
8
18.935
30.943
35.642
1.00
25.34
A
ATOM
4974
CZ
TYR
A
8
18.315
31.571
34.570
1.00
25.28
A
ATOM
4975
OH
TYR
A
8
16.945
31.672
34.539
1.00
24.76
A
ATOM
4976
C
TYR
A
8
23.147
33.349
35.907
1.00
28.01
A
ATOM
4977
O
TYR
A
8
24.086
33.591
36.667
1.00
28.14
A
ATOM
4978
N
PHE
A
9
21.906
33.767
36.140
1.00
28.37
A
ATOM
4979
CA
PHE
A
9
21.572
34.518
37.349
1.00
28.74
A
ATOM
4980
CB
PHE
A
9
20.161
35.097
37.247
1.00
28.79
A
ATOM
4981
CG
PHE
A
9
20.034
36.202
36.236
1.00
29.08
A
ATOM
4982
CD1
PHE
A
9
19.031
36.169
35.273
1.00
29.16
A
ATOM
4983
CD2
PHE
A
9
20.917
37.276
36.250
1.00
29.06
A
ATOM
4984
CE1
PHE
A
9
18.905
37.192
34.335
1.00
29.23
A
ATOM
4985
CE2
PHE
A
9
20.800
38.303
35.319
1.00
29.41
A
ATOM
4986
CZ
PHE
A
9
19.792
38.260
34.357
1.00
29.36
A
ATOM
4987
C
PHE
A
9
21.656
33.583
38.547
1.00
28.97
A
ATOM
4988
O
PHE
A
9
21.790
32.369
38.385
1.00
29.03
A
ATOM
4989
N
ASN
A
10
21.590
34.145
39.749
1.00
29.09
A
ATOM
4990
CA
ASN
A
10
21.650
33.326
40.952
1.00
29.24
A
ATOM
4991
CB
ASN
A
10
22.167
34.143
42.140
1.00
29.62
A
ATOM
4992
CG
ASN
A
10
22.162
33.350
43.434
1.00
30.03
A
ATOM
4993
OD1
ASN
A
10
22.370
32.134
43.432
1.00
30.13
A
ATOM
4994
ND2
ASN
A
10
21.936
34.037
44.548
1.00
30.35
A
ATOM
4995
C
ASN
A
10
20.276
32.753
41.266
1.00
29.04
A
ATOM
4996
O
ASN
A
10
19.516
33.318
42.049
1.00
29.10
A
ATOM
4997
N
MET
A
11
19.962
31.627
40.631
1.00
28.94
A
ATOM
4998
CA
MET
A
11
18.685
30.942
40.824
1.00
28.66
A
ATOM
4999
CB
MET
A
11
17.514
31.854
40.429
1.00
29.86
A
ATOM
5000
CG
MET
A
11
17.483
32.272
38.969
1.00
31.35
A
ATOM
5001
SD
MET
A
11
16.034
33.301
38.540
1.00
33.72
A
ATOM
5002
CE
MET
A
11
16.695
34.947
38.769
1.00
33.16
A
ATOM
5003
C
MET
A
11
18.663
29.681
39.972
1.00
27.66
A
ATOM
5004
O
MET
A
11
19.541
29.479
39.139
1.00
27.28
A
ATOM
5005
N
ARG
A
12
17.674
28.822
40.193
1.00
26.89
A
ATOM
5006
CA
ARG
A
12
17.568
27.598
39.410
1.00
25.99
A
ATOM
5007
CB
ARG
A
12
16.467
26.700
39.978
1.00
26.19
A
ATOM
5008
CG
ARG
A
12
16.714
26.250
41.418
1.00
26.84
A
ATOM
5009
CD
ARG
A
12
15.638
25.265
41.874
1.00
26.77
A
ATOM
5010
NE
ARG
A
12
14.298
25.835
41.763
1.00
27.30
A
ATOM
5011
CZ
ARG
A
12
13.794
26.737
42.598
1.00
27.44
A
ATOM
5012
NH1
ARG
A
12
14.518
27.177
43.621
1.00
27.56
A
ATOM
5013
NH2
ARG
A
12
12.570
27.209
42.404
1.00
27.81
A
ATOM
5014
C
ARG
A
12
17.236
28.011
37.977
1.00
25.35
A
ATOM
5015
O
ARG
A
12
18.030
27.800
37.065
1.00
25.01
A
ATOM
5016
N
GLY
A
13
16.062
28.607
37.797
1.00
24.64
A
ATOM
5017
CA
GLY
A
13
15.645
29.067
36.485
1.00
23.90
A
ATOM
5018
C
GLY
A
13
15.900
28.126
35.326
1.00
23.52
A
ATOM
5019
O
GLY
A
13
15.728
26.911
35.437
1.00
23.18
A
ATOM
5020
N
ARG
A
14
16.333
28.696
34.205
1.00
22.72
A
ATOM
5021
CA
ARG
A
14
16.592
27.920
32.998
1.00
22.38
A
ATOM
5022
CB
ARG
A
14
16.417
28.824
31.781
1.00
22.47
A
ATOM
5023
CG
ARG
A
14
15.004
29.342
31.659
1.00
22.96
A
ATOM
5024
CD
ARG
A
14
14.807
30.214
30.443
1.00
23.81
A
ATOM
5025
NE
ARG
A
14
13.386
30.325
30.135
1.00
24.80
A
ATOM
5026
CZ
ARG
A
14
12.680
29.375
29.529
1.00
25.43
A
ATOM
5027
NH1
ARG
A
14
13.267
28.245
29.154
1.00
25.67
A
ATOM
5028
NH2
ARG
A
14
11.381
29.547
29.319
1.00
26.33
A
ATOM
5029
C
ARG
A
14
17.946
27.221
32.940
1.00
21.87
A
ATOM
5030
O
ARG
A
14
18.206
26.450
32.021
1.00
21.54
A
ATOM
5031
N
ALA
A
15
18.811
27.474
33.914
1.00
21.26
A
ATOM
5032
CA
ALA
A
15
20.109
26.826
33.910
1.00
20.98
A
ATOM
5033
CB
ALA
A
15
21.180
27.785
34.416
1.00
21.37
A
ATOM
5034
C
ALA
A
15
20.106
25.567
34.761
1.00
20.63
A
ATOM
5035
O
ALA
A
15
21.055
24.785
34.724
1.00
20.56
A
ATOM
5036
N
GLU
A
16
19.040
25.361
35.524
1.00
20.39
A
ATOM
5037
CA
GLU
A
16
18.985
24.198
36.401
1.00
20.26
A
ATOM
5038
CB
GLU
A
16
17.739
24.260
37.284
1.00
20.92
A
ATOM
5039
CG
GLU
A
16
17.825
23.399
38.537
1.00
21.66
A
ATOM
5040
CD
GLU
A
16
19.007
23.757
39.425
1.00
22.12
A
ATOM
5041
OE1
GLU
A
16
19.405
24.943
39.461
1.00
22.58
A
ATOM
5042
OE2
GLU
A
16
19.537
22.850
40.097
1.00
22.29
A
ATOM
5043
C
GLU
A
16
19.030
22.871
35.656
1.00
19.57
A
ATOM
5044
O
GLU
A
16
19.665
21.924
36.121
1.00
19.37
A
ATOM
5045
N
ILE
A
17
18.371
22.791
34.502
1.00
19.00
A
ATOM
5046
CA
ILE
A
17
18.374
21.539
33.749
1.00
18.27
A
ATOM
5047
CB
ILE
A
17
17.459
21.621
32.483
1.00
18.13
A
ATOM
5048
CG2
ILE
A
17
17.933
22.726
31.549
1.00
17.76
A
ATOM
5049
CG1
ILE
A
17
17.431
20.262
31.771
1.00
17.74
A
ATOM
5050
CD1
ILE
A
17
16.815
19.144
32.603
1.00
17.40
A
ATOM
5051
C
ILE
A
17
19.795
21.141
33.354
1.00
18.40
A
ATOM
5052
O
ILE
A
17
20.135
19.956
33.327
1.00
18.19
A
ATOM
5242
N
TRP
A
39
24.784
42.507
34.947
1.00
44.42
A
ATOM
5243
CA
TRP
A
39
24.103
41.994
33.763
1.00
44.13
A
ATOM
5244
CB
TRP
A
39
22.630
41.726
34.082
1.00
44.08
A
ATOM
5245
CG
TRP
A
39
21.834
41.243
32.905
1.00
44.04
A
ATOM
5246
CD2
TRP
A
39
22.234
40.267
31.932
1.00
43.94
A
ATOM
5247
CE2
TRP
A
39
21.162
40.122
31.023
1.00
43.97
A
ATOM
5248
CE3
TRP
A
39
23.391
39.500
31.741
1.00
43.89
A
ATOM
5249
CD1
TRP
A
39
20.576
41.637
32.555
1.00
44.04
A
ATOM
5250
NE1
TRP
A
39
20.166
40.970
31.427
1.00
44.07
A
ATOM
5251
CZ2
TRP
A
39
21.212
39.242
29.936
1.00
43.96
A
ATOM
5252
CZ3
TRP
A
39
23.442
38.623
30.657
1.00
43.92
A
ATOM
5253
CH2
TRP
A
39
22.356
38.503
29.770
1.00
43.91
A
ATOM
5254
C
TRP
A
39
24.202
42.927
32.553
1.00
44.00
A
ATOM
5255
O
TRP
A
39
24.614
42.507
31.472
1.00
43.93
A
ATOM
5256
N
PRO
A
40
23.828
44.207
32.720
1.00
43.84
A
ATOM
5257
CD
PRO
A
40
23.435
44.869
33.978
1.00
43.81
A
ATOM
5258
CA
PRO
A
40
23.881
45.178
31.622
1.00
43.62
A
ATOM
5259
CB
PRO
A
40
23.764
46.516
32.347
1.00
43.72
A
ATOM
5260
CG
PRO
A
40
22.860
46.182
33.488
1.00
43.84
A
ATOM
5261
C
PRO
A
40
25.141
45.091
30.760
1.00
43.33
A
ATOM
5262
O
PRO
A
40
25.059
45.100
29.533
1.00
43.30
A
ATOM
5263
N
GLU
A
41
26.301
45.003
31.402
1.00
42.98
A
ATOM
5264
CA
GLU
A
41
27.569
44.921
30.681
1.00
42.61
A
ATOM
5265
CB
GLU
A
41
28.741
45.127
31.647
1.00
43.08
A
ATOM
5266
CG
GLU
A
41
30.113
44.941
31.007
1.00
43.66
A
ATOM
5267
CD
GLU
A
41
30.405
45.969
29.924
1.00
44.03
A
ATOM
5268
OE1
GLU
A
41
31.411
45.800
29.198
1.00
44.15
A
ATOM
5269
OE2
GLU
A
41
29.633
46.946
29.804
1.00
44.31
A
ATOM
5270
C
GLU
A
41
27.742
43.593
29.953
1.00
42.03
A
ATOM
5271
O
GLU
A
41
28.054
43.560
28.761
1.00
42.06
A
ATOM
5272
N
ILE
A
42
27.541
42.501
30.681
1.00
41.22
A
ATOM
5273
CA
ILE
A
42
27.682
41.162
30.124
1.00
40.49
A
ATOM
5274
CB
ILE
A
42
27.419
40.098
31.209
1.00
40.55
A
ATOM
5275
CG2
ILE
A
42
27.600
38.703
30.631
1.00
40.56
A
ATOM
5276
CG1
ILE
A
42
28.376
40.319
32.382
1.00
40.56
A
ATOM
5277
CD1
ILE
A
42
28.048
39.497
33.608
1.00
40.65
A
ATOM
5278
C
ILE
A
42
26.722
40.933
28.959
1.00
39.90
A
ATOM
5279
O
ILE
A
42
27.076
40.294
27.971
1.00
39.65
A
ATOM
5280
N
LYS
A
43
25.511
41.468
29.083
1.00
39.26
A
ATOM
5281
CA
LYS
A
43
24.485
41.321
28.055
1.00
38.70
A
ATOM
5282
CB
LYS
A
43
23.218
42.066
28.482
1.00
38.64
A
ATOM
5283
CG
LYS
A
43
22.040
41.922
27.529
1.00
38.63
A
ATOM
5284
CD
LYS
A
43
20.862
42.769
27.995
1.00
38.51
A
ATOM
5285
CE
LYS
A
43
19.702
42.725
27.010
1.00
38.59
A
ATOM
5286
NZ
LYS
A
43
19.088
41.374
26.908
1.00
38.47
A
ATOM
5287
C
LYS
A
43
24.941
41.821
26.682
1.00
38.32
A
ATOM
5288
O
LYS
A
43
24.657
41.195
25.656
1.00
38.07
A
ATOM
5328
N
GLY
A
49
22.169
38.393
23.696
1.00
27.72
A
ATOM
5329
CA
GLY
A
49
21.892
39.053
24.959
1.00
26.80
A
ATOM
5330
C
GLY
A
49
20.981
38.310
25.914
1.00
26.17
A
ATOM
5331
O
GLY
A
49
20.163
38.922
26.607
1.00
25.97
A
ATOM
5332
N
LYS
A
50
21.123
36.991
25.961
1.00
25.32
A
ATOM
5333
CA
LYS
A
50
20.301
36.179
26.845
1.00
24.71
A
ATOM
5334
CB
LYS
A
50
19.164
35.522
26.052
1.00
25.17
A
ATOM
5335
CG
LYS
A
50
18.256
36.493
25.314
1.00
26.18
A
ATOM
5336
CD
LYS
A
50
17.362
37.263
26.267
1.00
26.58
A
ATOM
5337
CE
LYS
A
50
16.619
38.387
25.552
1.00
27.00
A
ATOM
5338
NZ
LYS
A
50
15.862
37.901
24.367
1.00
27.09
A
ATOM
5339
C
LYS
A
50
21.114
35.095
27.527
1.00
24.20
A
ATOM
5340
O
LYS
A
50
22.118
34.625
26.994
1.00
23.51
A
ATOM
5341
N
ILE
A
51
20.672
34.705
28.716
1.00
23.62
A
ATOM
5342
CA
ILE
A
51
21.329
33.642
29.462
1.00
23.69
A
ATOM
5343
CB
ILE
A
51
22.023
34.170
30.743
1.00
23.40
A
ATOM
5344
CG2
ILE
A
51
23.331
34.852
30.373
1.00
23.31
A
ATOM
5345
CG1
ILE
A
51
21.086
35.106
31.510
1.00
23.39
A
ATOM
5346
CD1
ILE
A
51
21.696
35.661
32.779
1.00
23.78
A
ATOM
5347
C
ILE
A
51
20.270
32.609
29.822
1.00
23.77
A
ATOM
5348
O
ILE
A
51
19.074
32.888
29.754
1.00
23.72
A
ATOM
5349
N
PRO
A
52
20.697
31.411
30.239
1.00
24.02
A
ATOM
5350
CD
PRO
A
52
19.778
30.321
30.607
1.00
24.22
A
ATOM
5351
CA
PRO
A
52
22.089
30.979
30.378
1.00
24.24
A
ATOM
5352
CB
PRO
A
52
21.958
29.708
31.211
1.00
24.34
A
ATOM
5353
CG
PRO
A
52
20.692
29.124
30.659
1.00
24.40
A
ATOM
5354
C
PRO
A
52
22.843
30.711
29.082
1.00
24.32
A
ATOM
5355
O
PRO
A
52
22.258
30.608
27.999
1.00
24.21
A
ATOM
5356
N
ILE
A
53
24.160
30.614
29.214
1.00
24.37
A
ATOM
5357
CA
ILE
A
53
25.030
30.287
28.099
1.00
24.60
A
ATOM
5358
CB
ILE
A
53
25.771
31.517
27.524
1.00
24.79
A
ATOM
5359
CG2
ILE
A
53
24.772
32.471
26.876
1.00
24.74
A
ATOM
5360
CG1
ILE
A
53
26.583
32.210
28.623
1.00
24.92
A
ATOM
5361
CD1
ILE
A
53
27.597
33.207
28.088
1.00
25.21
A
ATOM
5362
C
ILE
A
53
26.051
29.318
28.659
1.00
24.74
A
ATOM
5363
O
ILE
A
53
26.312
29.312
29.864
1.00
24.56
A
ATOM
5423
N
HIS
A
62
24.282
28.843
23.471
1.00
20.06
A
ATOM
5424
CA
HIS
A
62
23.143
29.461
24.151
1.00
19.14
A
ATOM
5425
CB
HIS
A
62
22.885
30.885
23.631
1.00
19.13
A
ATOM
5426
CG
HIS
A
62
22.437
30.944
22.205
1.00
19.63
A
ATOM
5427
CD2
HIS
A
62
21.300
31.421
21.646
1.00
19.62
A
ATOM
5428
ND1
HIS
A
62
23.222
30.509
21.159
1.00
20.17
A
ATOM
5429
CE1
HIS
A
62
22.592
30.721
20.018
1.00
19.92
A
ATOM
5430
NE2
HIS
A
62
21.423
31.275
20.285
1.00
20.10
A
ATOM
5431
C
HIS
A
62
21.887
28.607
24.010
1.00
18.09
A
ATOM
5432
O
HIS
A
62
21.914
27.591
23.321
1.00
17.56
A
ATOM
5433
N
GLN
A
63
20.804
29.046
24.659
1.00
17.49
A
ATOM
5434
CA
GLN
A
63
19.512
28.342
24.693
1.00
16.80
A
ATOM
5435
CB
GLN
A
63
19.042
27.971
23.285
1.00
17.09
A
ATOM
5436
CG
GLN
A
63
18.397
29.137
22.515
1.00
17.33
A
ATOM
5437
CD
GLN
A
63
17.113
29.658
23.165
1.00
17.51
A
ATOM
5438
OE1
GLN
A
63
16.514
28.993
24.013
1.00
17.71
A
ATOM
5439
NE2
GLN
A
63
16.676
30.846
22.750
1.00
18.20
A
ATOM
5440
C
GLN
A
63
19.621
27.095
25.575
1.00
16.48
A
ATOM
5441
O
GLN
A
63
20.248
26.098
25.202
1.00
15.97
A
ATOM
5442
N
SER
A
64
18.983
27.166
26.740
1.00
16.15
A
ATOM
5443
CA
SER
A
64
19.038
26.099
27.733
1.00
16.55
A
ATOM
5444
CB
SER
A
64
18.163
26.463
28.948
1.00
16.41
A
ATOM
5445
OG
SER
A
64
16.780
26.507
28.637
1.00
17.25
A
ATOM
5446
C
SER
A
64
18.705
24.688
27.258
1.00
16.42
A
ATOM
5447
O
SER
A
64
19.395
23.736
27.625
1.00
16.29
A
ATOM
5448
N
LEU
A
65
17.661
24.545
26.449
1.00
16.61
A
ATOM
5449
CA
LEU
A
65
17.266
23.221
25.979
1.00
16.62
A
ATOM
5450
CB
LEU
A
65
15.803
23.242
25.518
1.00
17.28
A
ATOM
5451
CG
LEU
A
65
14.804
23.694
26.599
1.00
17.94
A
ATOM
5452
CD1
LEU
A
65
13.381
23.514
26.100
1.00
18.29
A
ATOM
5453
CD2
LEU
A
65
15.023
22.904
27.884
1.00
18.01
A
ATOM
5454
C
LEU
A
65
18.183
22.699
24.874
1.00
16.53
A
ATOM
5455
O
LEU
A
65
18.384
21.484
24.739
1.00
16.69
A
ATOM
5662
N
ASP
A
93
9.437
20.470
25.569
1.00
14.02
A
ATOM
5663
CA
ASP
A
93
8.852
21.675
24.974
1.00
15.28
A
ATOM
5664
CB
ASP
A
93
8.823
21.563
23.440
1.00
16.56
A
ATOM
5665
CG
ASP
A
93
10.139
22.002
22.800
1.00
18.16
A
ATOM
5666
OD1
ASP
A
93
10.212
22.113
21.549
1.00
19.71
A
ATOM
5667
OD2
ASP
A
93
11.116
22.243
23.549
1.00
19.34
A
ATOM
5668
C
ASP
A
93
7.457
22.002
25.521
1.00
15.10
A
ATOM
5669
O
ASP
A
93
7.103
23.178
25.671
1.00
15.47
A
ATOM
5670
N
THR
A
94
6.662
20.973
25.813
1.00
14.79
A
ATOM
5671
CA
THR
A
94
5.327
21.184
26.365
1.00
14.62
A
ATOM
5672
CB
THR
A
94
4.568
19.838
26.465
1.00
14.82
A
ATOM
5673
OG1
THR
A
94
4.196
19.423
25.140
1.00
14.81
A
ATOM
5674
CG2
THR
A
94
3.298
19.969
27.309
1.00
15.03
A
ATOM
5675
C
THR
A
94
5.475
21.860
27.736
1.00
15.22
A
ATOM
5676
O
THR
A
94
4.758
22.805
28.051
1.00
14.83
A
ATOM
5677
N
LEU
A
95
6.424
21.390
28.533
1.00
15.45
A
ATOM
5678
CA
LEU
A
95
6.664
21.978
29.846
1.00
16.14
A
ATOM
5679
CB
LEU
A
95
7.663
21.130
30.630
1.00
16.28
A
ATOM
5680
CG
LEU
A
95
7.107
19.798
31.120
1.00
16.61
A
ATOM
5681
CD1
LEU
A
95
8.245
18.898
31.594
1.00
16.85
A
ATOM
5682
CD2
LEU
A
95
6.103
20.052
32.240
1.00
17.08
A
ATOM
5683
C
LEU
A
95
7.215
23.388
29.693
1.00
16.49
A
ATOM
5684
O
LEU
A
95
6.745
24.327
30.344
1.00
16.45
A
ATOM
5685
N
ASP
A
96
8.208
23.540
28.823
1.00
16.67
A
ATOM
5686
CA
ASP
A
96
8.824
24.850
28.621
1.00
17.83
A
ATOM
5687
CB
ASP
A
96
10.001
24.736
27.646
1.00
18.40
A
ATOM
5688
CG
ASP
A
96
11.004
25.860
27.815
1.00
19.35
A
ATOM
5689
OD1
ASP
A
96
11.519
26.027
28.946
1.00
20.31
A
ATOM
5690
OD2
ASP
A
96
11.278
26.572
26.827
1.00
19.91
A
ATOM
5691
C
ASP
A
96
7.817
25.883
28.119
1.00
18.10
A
ATOM
5692
O
ASP
A
96
7.850
27.046
28.536
1.00
17.78
A
ATOM
5693
N
ASP
A
97
6.918
25.464
27.230
1.00
18.27
A
ATOM
5694
CA
ASP
A
97
5.902
26.376
26.700
1.00
18.83
A
ATOM
5695
CB
ASP
A
97
4.957
25.644
25.741
1.00
19.25
A
ATOM
5696
CG
ASP
A
97
5.582
25.365
24.386
1.00
20.04
A
ATOM
5697
OD1
ASP
A
97
4.980
24.595
23.611
1.00
20.50
A
ATOM
5698
OD2
ASP
A
97
6.660
25.914
24.085
1.00
20.61
A
ATOM
5699
C
ASP
A
97
5.070
26.968
27.835
1.00
18.89
A
ATOM
5700
O
ASP
A
97
4.828
28.175
27.878
1.00
18.39
A
ATOM
5701
N
PHE
A
98
4.630
26.107
28.750
1.00
19.13
A
ATOM
5702
CA
PHE
A
98
3.814
26.547
29.875
1.00
19.65
A
ATOM
5703
CB
PHE
A
98
3.311
25.342
30.686
1.00
20.03
A
ATOM
5704
CG
PHE
A
98
2.426
25.718
31.854
1.00
20.47
A
ATOM
5705
CD1
PHE
A
98
1.249
26.436
31.650
1.00
20.90
A
ATOM
5706
CD2
PHE
A
98
2.794
25.390
33.159
1.00
20.78
A
ATOM
5707
CE1
PHE
A
98
0.451
26.827
32.732
1.00
21.07
A
ATOM
5708
CE2
PHE
A
98
2.007
25.773
34.246
1.00
21.32
A
ATOM
5709
CZ
PHE
A
98
0.837
26.495
34.035
1.00
21.00
A
ATOM
5710
C
PHE
A
98
4.598
27.495
30.776
1.00
20.02
A
ATOM
5711
O
PHE
A
98
4.125
28.583
31.089
1.00
20.09
A
ATOM
5712
N
MET
A
99
5.793
27.090
31.195
1.00
20.31
A
ATOM
5713
CA
MET
A
99
6.607
27.937
32.064
1.00
21.46
A
ATOM
5714
CB
MET
A
99
7.934
27.249
32.397
1.00
21.92
A
ATOM
5715
CG
MET
A
99
7.805
25.906
33.110
1.00
22.64
A
ATOM
5716
SD
MET
A
99
6.818
25.981
34.620
1.00
23.36
A
ATOM
5717
CE
MET
A
99
7.919
26.938
35.719
1.00
23.75
A
ATOM
5718
C
MET
A
99
6.885
29.294
31.416
1.00
21.88
A
ATOM
5719
O
MET
A
99
6.921
30.321
32.101
1.00
21.92
A
ATOM
5720
N
SER
A
100
7.068
29.297
30.097
1.00
22.34
A
ATOM
5721
CA
SER
A
100
7.356
30.530
29.359
1.00
23.09
A
ATOM
5722
CB
SER
A
100
7.848
30.196
27.946
1.00
22.97
A
ATOM
5723
OG
SER
A
100
9.105
29.535
27.992
1.00
22.88
A
ATOM
5724
C
SER
A
100
6.169
31.486
29.280
1.00
23.87
A
ATOM
5725
O
SER
A
100
6.337
32.665
28.953
1.00
23.83
A
ATOM
5726
N
CYS
A
101
4.973
30.980
29.569
1.00
24.59
A
ATOM
5727
CA
CYS
A
101
3.769
31.812
29.551
1.00
25.73
A
ATOM
5728
CB
CYS
A
101
2.504
30.950
29.642
1.00
26.18
A
ATOM
5729
SG
CYS
A
101
2.072
30.045
28.134
1.00
27.14
A
ATOM
5730
C
CYS
A
101
3.764
32.802
30.711
1.00
26.07
A
ATOM
5731
O
CYS
A
101
3.164
33.869
30.611
1.00
26.17
A
ATOM
5732
N
PHE
A
102
4.424
32.452
31.814
1.00
26.61
A
ATOM
5733
CA
PHE
A
102
4.448
33.344
32.969
1.00
27.42
A
ATOM
5734
CB
PHE
A
102
4.968
32.621
34.218
1.00
27.19
A
ATOM
5735
CG
PHE
A
102
4.090
31.491
34.683
1.00
26.99
A
ATOM
5736
CD1
PHE
A
102
4.118
30.261
34.035
1.00
26.96
A
ATOM
5737
CD2
PHE
A
102
3.232
31.657
35.769
1.00
27.14
A
ATOM
5738
CE1
PHE
A
102
3.308
29.205
34.459
1.00
27.01
A
ATOM
5739
CE2
PHE
A
102
2.418
30.609
36.202
1.00
26.99
A
ATOM
5740
CZ
PHE
A
102
2.456
29.378
35.542
1.00
27.14
A
ATOM
5741
C
PHE
A
102
5.298
34.587
32.719
1.00
27.95
A
ATOM
5742
O
PHE
A
102
6.423
34.495
32.237
1.00
27.67
A
ATOM
5743
N
PRO
A
103
4.761
35.774
33.045
1.00
28.91
A
ATOM
5744
CD
PRO
A
103
3.381
36.039
33.496
1.00
29.00
A
ATOM
5745
CA
PRO
A
103
5.496
37.027
32.845
1.00
29.76
A
ATOM
5746
CB
PRO
A
103
4.381
38.061
32.792
1.00
29.51
A
ATOM
5747
CG
PRO
A
103
3.410
37.534
33.798
1.00
29.21
A
ATOM
5748
C
PRO
A
103
6.470
37.276
33.995
1.00
30.76
A
ATOM
5749
O
PRO
A
103
6.244
38.155
34.828
1.00
30.85
A
ATOM
5750
N
TRP
A
104
7.555
36.508
34.027
1.00
31.83
A
ATOM
5751
CA
TRP
A
104
8.551
36.628
35.089
1.00
33.11
A
ATOM
5752
CB
TRP
A
104
9.647
35.572
34.917
1.00
32.91
A
ATOM
5753
CG
TRP
A
104
9.124
34.178
34.737
1.00
32.96
A
ATOM
5754
CD2
TRP
A
104
8.713
33.275
35.772
1.00
32.96
A
ATOM
5755
CE2
TRP
A
104
8.269
32.092
35.141
1.00
33.00
A
ATOM
5756
CE3
TRP
A
104
8.677
33.351
37.174
1.00
33.00
A
ATOM
5757
CD1
TRP
A
104
8.918
33.525
33.555
1.00
32.88
A
ATOM
5758
NE1
TRP
A
104
8.405
32.271
33.789
1.00
32.93
A
ATOM
5759
CZ2
TRP
A
104
7.792
30.992
35.862
1.00
33.01
A
ATOM
5760
CZ3
TRP
A
104
8.201
32.255
37.890
1.00
33.07
A
ATOM
5761
CH2
TRP
A
104
7.766
31.093
37.231
1.00
32.98
A
ATOM
5762
C
TRP
A
104
9.205
38.003
35.194
1.00
34.03
A
ATOM
5763
O
TRP
A
104
9.515
38.460
36.291
1.00
34.18
A
ATOM
5764
N
ALA
A
105
9.414
38.657
34.055
1.00
35.15
A
ATOM
5765
CA
ALA
A
105
10.052
39.972
34.038
1.00
36.46
A
ATOM
5766
CB
ALA
A
105
10.943
40.095
32.804
1.00
36.36
A
ATOM
5767
C
ALA
A
105
9.054
41.128
34.075
1.00
37.41
A
ATOM
5768
O
ALA
A
105
9.450
42.294
34.080
1.00
37.56
A
ATOM
5769
N
GLU
A
106
7.765
40.806
34.101
1.00
38.52
A
ATOM
5770
CA
GLU
A
106
6.723
41.828
34.133
1.00
39.67
A
ATOM
5771
CB
GLU
A
106
5.344
41.166
34.069
1.00
39.95
A
ATOM
5772
CG
GLU
A
106
4.165
42.130
34.045
1.00
40.21
A
ATOM
5773
CD
GLU
A
106
4.304
43.209
32.989
1.00
40.48
A
ATOM
5774
OE1
GLU
A
106
4.932
44.251
33.276
1.00
40.68
A
ATOM
5775
OE2
GLU
A
106
3.796
43.014
31.864
1.00
40.58
A
ATOM
5776
C
GLU
A
106
6.819
42.701
35.381
1.00
40.42
A
ATOM
5777
O
GLU
A
106
6.609
42.231
36.500
1.00
40.56
A
ATOM
5778
N
LYS
A
107
7.136
43.978
35.189
1.00
41.30
A
ATOM
5779
CA
LYS
A
107
7.250
44.895
36.315
1.00
42.22
A
ATOM
5780
CB
LYS
A
107
8.092
46.110
35.927
1.00
42.33
A
ATOM
5781
CG
LYS
A
107
9.587
45.866
36.016
1.00
42.56
A
ATOM
5782
CD
LYS
A
107
10.000
45.596
37.457
1.00
42.79
A
ATOM
5783
CE
LYS
A
107
11.501
45.396
37.583
1.00
42.86
A
ATOM
5784
NZ
LYS
A
107
12.264
46.598
37.132
1.00
43.08
A
ATOM
5785
C
LYS
A
107
5.890
45.343
36.831
1.00
42.73
A
ATOM
5786
O
LYS
A
107
5.719
45.571
38.030
1.00
42.99
A
ATOM
5787
N
LYS
A
108
4.925
45.465
35.927
1.00
43.26
A
ATOM
5788
CA
LYS
A
108
3.575
45.875
36.299
1.00
43.78
A
ATOM
5789
CB
LYS
A
108
2.734
46.106
35.041
1.00
43.97
A
ATOM
5790
CG
LYS
A
108
3.322
47.146
34.099
1.00
44.32
A
ATOM
5791
CD
LYS
A
108
2.459
47.357
32.862
1.00
44.57
A
ATOM
5792
CE
LYS
A
108
2.469
46.142
31.950
1.00
44.80
A
ATOM
5793
NZ
LYS
A
108
1.672
46.386
30.716
1.00
45.09
A
ATOM
5794
C
LYS
A
108
2.937
44.793
37.169
1.00
44.07
A
ATOM
5795
O
LYS
A
108
2.342
43.841
36.662
1.00
44.03
A
ATOM
5796
N
GLN
A
109
3.069
44.954
38.483
1.00
44.42
A
ATOM
5797
CA
GLN
A
109
2.535
44.001
39.453
1.00
44.80
A
ATOM
5798
CB
GLN
A
109
2.686
44.569
40.870
1.00
45.10
A
ATOM
5799
CG
GLN
A
109
2.511
43.547
41.989
1.00
45.66
A
ATOM
5800
CD
GLN
A
109
3.703
42.612
42.129
1.00
45.85
A
ATOM
5801
OE1
GLN
A
109
3.740
41.763
43.022
1.00
46.01
A
ATOM
5802
NE2
GLN
A
109
4.688
42.767
41.247
1.00
46.00
A
ATOM
5803
C
GLN
A
109
1.070
43.648
39.197
1.00
44.83
A
ATOM
5804
O
GLN
A
109
0.675
42.484
39.288
1.00
44.88
A
ATOM
5805
N
ASP
A
110
0.267
44.656
38.876
1.00
44.78
A
ATOM
5806
CA
ASP
A
110
β1.153
44.451
38.616
1.00
44.83
A
ATOM
5807
CB
ASP
A
110
β1.816
45.784
38.257
1.00
45.28
A
ATOM
5808
CG
ASP
A
110
β1.243
46.399
36.992
1.00
45.63
A
ATOM
5809
OD1
ASP
A
110
β0.023
46.675
36.958
1.00
45.86
A
ATOM
5810
OD2
ASP
A
110
β2.016
46.605
36.030
1.00
46.00
A
ATOM
5811
C
ASP
A
110
β1.399
43.437
37.496
1.00
44.67
A
ATOM
5812
O
ASP
A
110
β2.296
42.600
37.590
1.00
44.60
A
ATOM
5813
N
VAL
A
111
β0.597
43.519
36.439
1.00
44.34
A
ATOM
5814
CA
VAL
A
111
β0.730
42.621
35.298
1.00
44.07
A
ATOM
5815
CB
VAL
A
111
β0.112
43.254
34.031
1.00
44.24
A
ATOM
5816
CG1
VAL
A
111
β0.338
42.352
32.828
1.00
44.21
A
ATOM
5817
CG2
VAL
A
111
β0.718
44.628
33.794
1.00
44.30
A
ATOM
5818
C
VAL
A
111
β0.058
41.273
35.556
1.00
43.75
A
ATOM
5819
O
VAL
A
111
β0.571
40.229
35.157
1.00
43.61
A
ATOM
5820
N
LYS
A
112
1.088
41.305
36.227
1.00
43.49
A
ATOM
5821
CA
LYS
A
112
1.834
40.093
36.534
1.00
43.29
A
ATOM
5822
CB
LYS
A
112
3.161
40.452
37.207
1.00
43.21
A
ATOM
5823
CG
LYS
A
112
4.040
39.255
37.531
1.00
43.24
A
ATOM
5824
CD
LYS
A
112
5.354
39.686
38.160
1.00
43.22
A
ATOM
5825
CE
LYS
A
112
6.284
38.499
38.369
1.00
43.30
A
ATOM
5826
NZ
LYS
A
112
7.585
38.911
38.962
1.00
43.09
A
ATOM
5827
C
LYS
A
112
1.036
39.159
37.440
1.00
43.21
A
ATOM
5828
O
LYS
A
112
0.865
37.976
37.136
1.00
43.01
A
ATOM
5829
N
GLU
A
113
0.547
39.703
38.551
1.00
43.11
A
ATOM
5830
CA
GLU
A
113
β0.230
38.935
39.521
1.00
42.91
A
ATOM
5831
CB
GLU
A
113
β0.676
39.849
40.670
1.00
43.22
A
ATOM
5832
CG
GLU
A
113
β1.401
39.138
41.808
1.00
43.46
A
ATOM
5833
CD
GLU
A
113
β0.473
38.290
42.660
1.00
43.66
A
ATOM
5834
OE1
GLU
A
113
β0.951
37.683
43.644
1.00
43.73
A
ATOM
5835
OE2
GLU
A
113
0.738
38.232
42.348
1.00
43.75
A
ATOM
5836
C
GLU
A
113
β1.460
38.288
38.884
1.00
42.68
A
ATOM
5837
O
GLU
A
113
β1.799
37.142
39.187
1.00
42.56
A
ATOM
5838
N
GLN
A
114
β2.121
39.031
38.002
1.00
42.28
A
ATOM
5839
CA
GLN
A
114
β3.323
38.552
37.326
1.00
41.94
A
ATOM
5840
CB
GLN
A
114
β3.979
39.712
36.568
1.00
42.26
A
ATOM
5841
CG
GLN
A
114
β5.404
39.462
36.083
1.00
42.72
A
ATOM
5842
CD
GLN
A
114
β5.470
38.624
34.821
1.00
42.97
A
ATOM
5843
OE1
GLN
A
114
β4.796
38.918
33.830
1.00
43.14
A
ATOM
5844
NE2
GLN
A
114
β6.302
37.584
34.841
1.00
43.11
A
ATOM
5845
C
GLN
A
114
β3.030
37.396
36.372
1.00
41.52
A
ATOM
5846
O
GLN
A
114
β3.796
36.435
36.294
1.00
41.60
A
ATOM
5847
N
MET
A
115
β1.919
37.488
35.648
1.00
40.93
A
ATOM
5848
CA
MET
A
115
β1.549
36.439
34.706
1.00
40.35
A
ATOM
5849
CB
MET
A
115
β0.437
36.930
33.774
1.00
40.74
A
ATOM
5850
CG
MET
A
115
β0.045
35.930
32.692
1.00
41.32
A
ATOM
5851
SD
MET
A
115
β1.436
35.356
31.684
1.00
42.13
A
ATOM
5852
CE
MET
A
115
β1.186
36.293
30.162
1.00
42.02
A
ATOM
5853
C
MET
A
115
β1.105
35.168
35.436
1.00
39.61
A
ATOM
5854
O
MET
A
115
β1.398
34.059
34.990
1.00
39.35
A
ATOM
5855
N
PHE
A
116
β0.405
35.332
36.556
1.00
38.88
A
ATOM
5856
CA
PHE
A
116
0.056
34.188
37.335
1.00
38.26
A
ATOM
5857
CB
PHE
A
116
0.942
34.638
38.501
1.00
38.13
A
ATOM
5858
CG
PHE
A
116
2.406
34.690
38.170
1.00
37.93
A
ATOM
5859
CD1
PHE
A
116
2.893
35.593
37.232
1.00
37.95
A
ATOM
5860
CD2
PHE
A
116
3.304
33.838
38.808
1.00
37.87
A
ATOM
5861
CE1
PHE
A
116
4.254
35.646
36.930
1.00
37.97
A
ATOM
5862
CE2
PHE
A
116
4.665
33.882
38.514
1.00
37.79
A
ATOM
5863
CZ
PHE
A
116
5.141
34.789
37.575
1.00
37.96
A
ATOM
5864
C
PHE
A
116
β1.114
33.385
37.886
1.00
38.04
A
ATOM
5865
O
PHE
A
116
β1.147
32.161
37.769
1.00
37.81
A
ATOM
6152
N
TYR
A
152
13.539
17.574
33.797
1.00
16.38
A
ATOM
6153
CA
TYR
A
152
12.825
18.812
33.538
1.00
16.80
A
ATOM
6154
CB
TYR
A
152
12.658
19.044
32.028
1.00
17.06
A
ATOM
6155
CG
TYR
A
152
12.623
20.514
31.669
1.00
17.96
A
ATOM
6156
CD1
TYR
A
152
13.677
21.359
32.026
1.00
18.34
A
ATOM
6157
CE1
TYR
A
152
13.642
22.720
31.737
1.00
19.38
A
ATOM
6158
CD2
TYR
A
152
11.530
21.074
31.003
1.00
17.98
A
ATOM
6159
CE2
TYR
A
152
11.491
22.442
30.706
1.00
19.01
A
ATOM
6160
CZ
TYR
A
152
12.548
23.256
31.077
1.00
19.24
A
ATOM
6161
OH
TYR
A
152
12.517
24.604
30.789
1.00
20.15
A
ATOM
6162
C
TYR
A
152
11.470
18.861
34.239
1.00
16.67
A
ATOM
6163
O
TYR
A
152
11.031
19.932
34.652
1.00
16.60
A
ATOM
6164
N
TRP
A
153
10.804
17.713
34.379
1.00
16.52
A
ATOM
6165
CA
TRP
A
153
9.518
17.691
35.071
1.00
16.67
A
ATOM
6166
CB
TRP
A
153
8.870
16.299
35.002
1.00
16.89
A
ATOM
6167
CG
TRP
A
153
7.851
16.082
36.080
1.00
17.11
A
ATOM
6168
CD2
TRP
A
153
6.691
16.883
36.345
1.00
17.34
A
ATOM
6169
CE2
TRP
A
153
6.067
16.349
37.496
1.00
17.61
A
ATOM
6170
CE3
TRP
A
153
6.122
18.001
35.726
1.00
17.51
A
ATOM
6171
CD1
TRP
A
153
7.879
15.120
37.053
1.00
17.56
A
ATOM
6172
NE1
TRP
A
153
6.815
15.278
37.906
1.00
17.47
A
ATOM
6173
CZ2
TRP
A
153
4.893
16.893
38.038
1.00
17.62
A
ATOM
6174
CZ3
TRP
A
153
4.954
18.548
36.264
1.00
17.52
A
ATOM
6175
CH2
TRP
A
153
4.352
17.990
37.410
1.00
17.93
A
ATOM
6176
C
TRP
A
153
9.719
18.073
36.540
1.00
16.90
A
ATOM
6177
O
TRP
A
153
8.963
18.874
37.101
1.00
16.93
A
ATOM
6178
N
GLU
A
154
10.746
17.502
37.156
1.00
16.92
A
ATOM
6179
CA
GLU
A
154
11.035
17.762
38.561
1.00
17.77
A
ATOM
6180
CB
GLU
A
154
12.168
16.846
39.037
1.00
18.50
A
ATOM
6181
CG
GLU
A
154
12.341
16.793
40.555
1.00
20.34
A
ATOM
6182
CD
GLU
A
154
13.143
17.942
41.115
1.00
21.37
A
ATOM
6183
OE1
GLU
A
154
13.106
18.142
42.352
1.00
22.31
A
ATOM
6184
OE2
GLU
A
154
13.825
18.645
40.336
1.00
22.41
A
ATOM
6185
C
GLU
A
154
11.409
19.223
38.779
1.00
17.80
A
ATOM
6186
O
GLU
A
154
10.992
19.841
39.765
1.00
17.40
A
ATOM
6187
N
ILE
A
155
12.189
19.766
37.848
1.00
17.91
A
ATOM
6188
CA
ILE
A
155
12.632
21.158
37.916
1.00
18.46
A
ATOM
6189
CB
ILE
A
155
13.704
21.442
36.837
1.00
18.42
A
ATOM
6190
CG2
ILE
A
155
13.999
22.953
36.754
1.00
18.94
A
ATOM
6191
CG1
ILE
A
155
14.972
20.643
37.160
1.00
18.56
A
ATOM
6192
CD1
ILE
A
155
16.070
20.752
36.113
1.00
17.73
A
ATOM
6193
C
ILE
A
155
11.468
22.133
37.748
1.00
18.60
A
ATOM
6194
O
ILE
A
155
11.320
23.084
38.527
1.00
18.55
A
ATOM
6195
N
CYS
A
156
10.640
21.901
36.734
1.00
18.62
A
ATOM
6196
CA
CYS
A
156
9.495
22.768
36.498
1.00
19.08
A
ATOM
6197
CB
CYS
A
156
8.808
22.418
35.170
1.00
19.21
A
ATOM
6198
SG
CYS
A
156
9.783
22.809
33.694
1.00
20.15
A
ATOM
6199
C
CYS
A
156
8.479
22.675
37.633
1.00
18.95
A
ATOM
6200
O
CYS
A
156
7.950
23.689
38.082
1.00
19.21
A
ATOM
6201
N
SER
A
157
8.210
21.461
38.108
1.00
18.70
A
ATOM
6202
CA
SER
A
157
7.229
21.301
39.175
1.00
18.57
A
ATOM
6203
CB
SER
A
157
6.890
19.820
39.388
1.00
18.17
A
ATOM
6204
OG
SER
A
157
8.042
19.055
39.674
1.00
18.09
A
ATOM
6205
C
SER
A
157
7.715
21.933
40.476
1.00
18.73
A
ATOM
6206
O
SER
A
157
6.911
22.420
41.269
1.00
18.90
A
ATOM
6207
N
THR
A
158
9.025
21.928
40.694
1.00
18.86
A
ATOM
6208
CA
THR
A
158
9.586
22.536
41.898
1.00
19.39
A
ATOM
6209
CB
THR
A
158
11.124
22.436
41.915
1.00
19.38
A
ATOM
6210
OG1
THR
A
158
11.513
21.058
41.992
1.00
19.86
A
ATOM
6211
CG2
THR
A
158
11.697
23.181
43.111
1.00
19.72
A
ATOM
6212
C
THR
A
158
9.180
24.011
41.953
1.00
19.58
A
ATOM
6213
O
THR
A
158
8.727
24.502
42.989
1.00
19.55
A
ATOM
6214
N
THR
A
159
9.336
24.714
40.836
1.00
19.71
A
ATOM
6215
CA
THR
A
159
8.977
26.129
40.791
1.00
20.16
A
ATOM
6216
CB
THR
A
159
9.553
26.810
39.531
1.00
20.13
A
ATOM
6217
OG1
THR
A
159
10.981
26.811
39.617
1.00
20.61
A
ATOM
6218
CG2
THR
A
159
9.067
28.255
39.425
1.00
20.46
A
ATOM
6219
C
THR
A
159
7.468
26.347
40.855
1.00
20.37
A
ATOM
6220
O
THR
A
159
6.996
27.261
41.529
1.00
20.42
A
ATOM
6221
N
LEU
A
160
6.701
25.509
40.163
1.00
20.18
A
ATOM
6222
CA
LEU
A
160
5.258
25.651
40.195
1.00
20.20
A
ATOM
6223
CB
LEU
A
160
4.607
24.665
39.229
1.00
20.20
A
ATOM
6224
CG
LEU
A
160
4.790
24.985
37.742
1.00
20.36
A
ATOM
6225
CD1
LEU
A
160
4.148
23.883
36.919
1.00
20.38
A
ATOM
6226
CD2
LEU
A
160
4.171
26.340
37.411
1.00
20.08
A
ATOM
6227
C
LEU
A
160
4.720
25.430
41.607
1.00
20.21
A
ATOM
6228
O
LEU
A
160
3.812
26.133
42.043
1.00
19.87
A
ATOM
6229
N
LEU
A
161
5.290
24.459
42.321
1.00
20.19
A
ATOM
6230
CA
LEU
A
161
4.853
24.148
43.686
1.00
20.28
A
ATOM
6231
CB
LEU
A
161
5.580
22.902
44.207
1.00
20.48
A
ATOM
6232
CG
LEU
A
161
5.015
21.562
43.713
1.00
20.77
A
ATOM
6233
CD1
LEU
A
161
6.014
20.435
43.957
1.00
20.74
A
ATOM
6234
CD2
LEU
A
161
3.700
21.283
44.419
1.00
20.80
A
ATOM
6235
C
LEU
A
161
5.048
25.312
44.655
1.00
20.60
A
ATOM
6236
O
LEU
A
161
4.329
25.426
45.651
1.00
20.50
A
ATOM
6237
N
VAL
A
162
6.021
26.170
44.364
1.00
20.44
A
ATOM
6238
CA
VAL
A
162
6.282
27.335
45.207
1.00
20.53
A
ATOM
6239
CB
VAL
A
162
7.546
28.101
44.744
1.00
20.23
A
ATOM
6240
CG1
VAL
A
162
7.622
29.466
45.434
1.00
20.06
A
ATOM
6241
CG2
VAL
A
162
8.792
27.291
45.050
1.00
19.98
A
ATOM
6242
C
VAL
A
162
5.097
28.290
45.150
1.00
21.05
A
ATOM
6243
O
VAL
A
162
4.711
28.879
46.160
1.00
21.34
A
ATOM
6244
N
PHE
A
163
4.524
28.452
43.963
1.00
21.34
A
ATOM
6245
CA
PHE
A
163
3.395
29.356
43.785
1.00
21.75
A
ATOM
6246
CB
PHE
A
163
3.517
30.080
42.448
1.00
21.81
A
ATOM
6247
CG
PHE
A
163
4.798
30.832
42.290
1.00
22.12
A
ATOM
6248
CD1
PHE
A
163
5.912
30.223
41.723
1.00
22.14
A
ATOM
6249
CD2
PHE
A
163
4.904
32.147
42.735
1.00
22.21
A
ATOM
6250
CE1
PHE
A
163
7.114
30.915
41.598
1.00
22.33
A
ATOM
6251
CE2
PHE
A
163
6.103
32.845
42.615
1.00
22.06
A
ATOM
6252
CZ
PHE
A
163
7.211
32.232
42.048
1.00
22.23
A
ATOM
6253
C
PHE
A
163
2.035
28.679
43.866
1.00
21.93
A
ATOM
6254
O
PHE
A
163
1.016
29.351
44.006
1.00
22.09
A
ATOM
6528
N
THR
A
197
16.938
29.580
46.456
1.00
42.04
A
ATOM
6529
CA
THR
A
197
16.335
30.780
45.882
1.00
42.10
A
ATOM
6530
CB
THR
A
197
17.042
31.183
44.574
1.00
41.93
A
ATOM
6531
OG1
THR
A
197
17.071
30.063
43.680
1.00
41.66
A
ATOM
6532
CG2
THR
A
197
18.466
31.642
44.858
1.00
41.90
A
ATOM
6533
C
THR
A
197
14.852
30.565
45.588
1.00
42.37
A
ATOM
6534
O
THR
A
197
14.363
29.436
45.631
1.00
42.08
A
ATOM
6535
N
LYS
A
198
14.140
31.649
45.288
1.00
42.36
A
ATOM
6536
CA
LYS
A
198
12.712
31.566
44.992
1.00
42.71
A
ATOM
6537
CB
LYS
A
198
12.052
32.947
45.102
1.00
42.62
A
ATOM
6538
CG
LYS
A
198
10.532
32.914
44.946
1.00
42.36
A
ATOM
6539
CD
LYS
A
198
9.902
34.305
44.974
1.00
42.26
A
ATOM
6540
CE
LYS
A
198
10.279
35.121
43.746
1.00
42.29
A
ATOM
6541
NZ
LYS
A
198
9.661
36.480
43.744
1.00
42.09
A
ATOM
6542
C
LYS
A
198
12.451
30.995
43.599
1.00
42.44
A
ATOM
6543
O
LYS
A
198
11.440
30.331
43.376
1.00
43.10
A
ATOM
6544
N
LEU
A
199
13.359
31.257
42.664
1.00
42.38
A
ATOM
6545
CA
LEU
A
199
13.208
30.762
41.302
1.00
41.31
A
ATOM
6546
CB
LEU
A
199
13.021
31.929
40.328
1.00
41.79
A
ATOM
6547
CG
LEU
A
199
11.826
32.851
40.580
1.00
41.74
A
ATOM
6548
CD1
LEU
A
199
11.825
33.976
39.562
1.00
41.87
A
ATOM
6549
CD2
LEU
A
199
10.537
32.054
40.500
1.00
41.99
A
ATOM
6550
C
LEU
A
199
14.415
29.940
40.880
1.00
41.18
A
ATOM
6551
O
LEU
A
199
15.357
29.815
41.690
1.00
40.87
A
ATOM
6552
OXT
LEU
A
199
14.404
29.431
39.740
1.00
40.62
A
ATOM
6613
N1
GSH
H
200
14.652
30.753
26.106
1.00
31.06
H
ATOM
6614
CA1
GSH
H
200
16.043
30.929
26.532
1.00
30.39
H
ATOM
6615
C1
GSH
H
200
16.615
29.624
27.134
1.00
29.87
H
ATOM
6616
O11
GSH
H
200
15.850
28.693
27.401
1.00
29.01
H
ATOM
6617
O12
GSH
H
200
17.912
29.630
27.407
1.00
29.27
H
ATOM
6618
CB1
GSH
H
200
16.079
32.017
27.617
1.00
30.85
H
ATOM
6619
CG1
GSH
H
200
16.018
33.443
27.054
1.00
30.90
H
ATOM
6620
CD1
GSH
H
200
15.735
34.381
28.252
1.00
30.62
H
ATOM
6621
OE1
GSH
H
200
14.695
35.035
28.263
1.00
30.67
H
ATOM
6622
N2
GSH
H
200
16.666
34.424
29.226
1.00
30.63
H
ATOM
6623
CA2
GSH
H
200
16.479
35.316
30.387
1.00
30.99
H
ATOM
6624
C2
GSH
H
200
17.327
36.467
30.245
1.00
31.16
H
ATOM
6625
O2
GSH
H
200
18.505
36.372
29.874
1.00
30.98
H
ATOM
6626
CB2
GSH
H
200
16.883
34.616
31.709
1.00
30.96
H
ATOM
6627
SG2
GSH
H
200
15.567
33.583
32.426
1.00
31.20
H
ATOM
6628
N3
GSH
H
200
16.793
37.649
30.634
1.00
31.83
H
ATOM
6629
CA3
GSH
H
200
17.595
38.892
30.738
1.00
32.45
H
ATOM
6630
C3
GSH
H
200
17.196
39.860
29.638
1.00
32.93
H
ATOM
6631
O31
GSH
H
200
17.851
40.926
29.570
1.00
33.18
H
ATOM
6632
O32
GSH
H
200
16.268
39.526
28.858
1.00
33.08
H
ATOM
6634
MG + 2
MG2
M
902
10.400
26.589
23.001
1.00
23.91
M
ATOM
6641
OH2
WAT
S
7
11.530
25.061
23.828
1.00
37.06
S
ATOM
6642
OH2
WAT
S
8
9.540
27.210
24.684
1.00
24.57
S
ATOM
6643
OH2
WAT
S
9
9.510
28.276
22.036
1.00
26.85
S
ATOM
6644
OH2
WAT
S
10
11.074
26.182
21.146
1.00
25.39
S
ATOM
6645
OH2
WAT
S
11
8.769
25.220
22.701
1.00
23.15
S
ATOM
6646
OH2
WAT
S
12
12.343
27.736
23.214
1.00
21.75
S
ATOM
6655
OH2
WAT
S
21
16.153
24.647
33.762
1.00
15.93
S
ATOM
6660
OH2
WAT
S
26
22.016
34.735
24.315
1.00
19.54
S
ATOM
6690
OH2
WAT
S
56
19.895
31.455
26.292
1.00
20.15
S
ATOM
6722
OH2
WAT
S
88
15.099
33.768
23.429
1.00
20.21
S
ATOM
6746
OH2
WAT
S
112
13.586
26.219
37.252
1.00
28.05
S
ATOM
6749
OH2
WAT
S
115
29.682
31.074
30.423
1.00
32.25
S
ATOM
6757
OH2
WAT
S
123
20.931
25.748
41.633
1.00
32.02
S
ATOM
6758
OH2
WAT
S
124
17.734
33.757
22.543
1.00
19.10
S
ATOM
6770
OH2
WAT
S
136
13.426
24.600
39.459
1.00
28.07
S
ATOM
6774
OH2
WAT
S
140
16.050
26.391
24.708
1.00
22.82
S
ATOM
6782
OH2
WAT
S
148
14.395
37.589
28.342
1.00
35.97
S
ATOM
6811
OH2
WAT
S
177
19.958
32.909
23.887
1.00
18.07
S
ATOM
6829
OH2
WAT
S
195
14.106
35.347
25.480
1.00
25.75
S
ATOM
6840
OH2
WAT
S
206
14.044
35.490
20.956
1.00
20.11
S
ATOM
6928
OH2
WAT
S
294
25.213
29.402
36.456
1.00
21.97
S
ATOM
6929
OH2
WAT
S
295
4.780
29.656
25.498
1.00
28.39
S
ATOM
6940
OH2
WAT
S
306
11.910
36.992
22.272
1.00
27.44
S
ATOM
7008
OH2
WAT
S
374
19.731
28.119
43.144
1.00
34.76
S
ATOM
7079
OH2
WAT
S
445
9.001
41.153
37.697
1.00
40.98
S
ATOM
7085
OH2
WAT
S
451
14.312
39.335
22.120
1.00
52.27
S
ATOM
7095
OH2
WAT
S
461
11.445
36.299
24.804
1.00
39.65
S
ATOM
7123
OH2
WAT
S
489
11.366
30.498
26.166
1.00
37.93
S
ATOM
7129
OH2
WAT
S
495
16.228
23.406
21.692
1.00
34.70
S
ATOM
7138
OH2
WAT
S
504
21.673
36.938
40.112
1.00
39.58
S
ATOM
7140
OH2
WAT
S
506
8.186
35.879
39.587
1.00
35.09
S
ATOM
7155
OH2
WAT
S
521
17.208
36.485
21.785
1.00
33.85
S
ATOM
7179
OH2
WAT
S
545
7.692
39.218
31.544
1.00
38.01
S
ATOM
7184
OH2
WAT
S
550
16.301
40.121
43.773
1.00
42.74
S
ATOM
7205
OH2
WAT
S
571
16.471
40.729
21.826
1.00
44.98
S
ATOM
7219
OH2
WAT
S
585
12.552
26.597
33.929
1.00
43.65
S
ATOM
7229
OH2
WAT
S
595
17.756
38.966
20.182
1.00
39.29
S
ATOM
7231
OH2
WAT
S
597
13.596
27.392
25.614
1.00
33.67
S
ATOM
7235
OH2
WAT
S
601
8.227
29.798
24.106
1.00
42.88
S
ATOM
7250
OH2
WAT
S
616
12.430
28.404
38.196
1.00
28.06
S
ATOM
7302
OH2
WAT
S
668
8.268
32.489
24.271
1.00
34.58
S
ATOM
7306
OH2
WAT
S
672
13.738
43.695
22.850
1.00
40.33
S
ATOM
7350
OH2
WAT
S
716
16.122
38.680
37.510
1.00
37.39
S
ATOM
7351
OH2
WAT
S
717
12.657
31.864
34.383
1.00
37.30
S
ATOM
7362
OH2
WAT
S
728
24.227
34.662
22.649
1.00
33.80
S
ATOM
7363
OH2
WAT
S
729
25.788
32.632
21.734
1.00
31.91
S
ATOM
7398
OH2
WAT
S
764
15.402
25.563
30.917
1.00
22.67
S
ATOM
7399
OH2
WAT
S
765
13.051
32.782
31.072
1.00
31.89
S
ATOM
7400
OH2
WAT
S
766
10.600
32.486
30.037
1.00
38.06
S
ATOM
7453
OH2
WAT
S
818
10.407
33.035
26.315
1.00
34.27
S
ATOM
7454
OH2
WAT
S
819
4.103
39.433
24.839
1.00
35.58
S
ATOM
7455
OH2
WAT
S
820
8.800
40.482
25.686
1.00
38.38
S
ATOM
7466
OH2
WAT
S
831
22.905
42.140
23.725
1.00
34.87
S
ATOM
7523
OH2
WAT
S
890
11.498
40.681
41.811
1.00
34.74
S
ATOM
7533
OH2
WAT
S
901
21.231
36.504
45.050
1.00
40.93
S
ATOM
7540
OH2
WAT
S
908
16.196
42.111
32.687
1.00
37.19
S
ATOM
7588
OH2
WAT
S
1234
13.747
22.487
22.995
1.00
32.97
S
TABLE 3
Three-dimensional structural coordinate of the complex of
human hematopoietic PGDS (SEQ ID NO: 1) with calcium,
glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-
methanoepoxyprostaglandine F2Ξ±(U46)
ATOM
4966
N
TYR
A
8
β2.271
β4.196
32.836
1.00
14.93
A
ATOM
4967
CA
TYR
A
8
β0.858
β4.474
33.097
1.00
15.12
A
ATOM
4968
CB
TYR
A
8
β0.097
β3.155
33.272
1.00
14.72
A
ATOM
4969
CG
TYR
A
8
1.411
β3.302
33.334
1.00
14.32
A
ATOM
4970
CD1
TYR
A
8
2.128
β3.846
32.262
1.00
13.92
A
ATOM
4971
CE1
TYR
A
8
3.518
β3.985
32.321
1.00
13.52
A
ATOM
4972
CD2
TYR
A
8
2.125
β2.898
34.469
1.00
14.03
A
ATOM
4973
CE2
TYR
A
8
3.508
β3.032
34.539
1.00
13.52
A
ATOM
4974
CZ
TYR
A
8
4.199
β3.577
33.461
1.00
13.52
A
ATOM
4975
OH
TYR
A
8
5.563
β3.718
33.529
1.00
13.03
A
ATOM
4976
C
TYR
A
8
β0.758
β5.293
34.384
1.00
15.52
A
ATOM
4977
O
TYR
A
8
β1.775
β5.603
35.002
1.00
15.35
A
ATOM
4978
N
PHE
A
9
0.460
β5.652
34.782
1.00
15.96
A
ATOM
4979
CA
PHE
A
9
0.654
β6.400
36.021
1.00
16.41
A
ATOM
4980
CB
PHE
A
9
2.049
β7.029
36.071
1.00
16.62
A
ATOM
4981
CG
PHE
A
9
2.240
β8.149
35.092
1.00
17.03
A
ATOM
4982
CD1
PHE
A
9
3.165
β8.035
34.055
1.00
17.22
A
ATOM
4983
CD2
PHE
A
9
1.497
β9.322
35.209
1.00
17.29
A
ATOM
4984
CE1
PHE
A
9
3.352
β9.072
33.143
1.00
17.28
A
ATOM
4985
CE2
PHE
A
9
1.671
β10.371
34.304
1.00
17.39
A
ATOM
4986
CZ
PHE
A
9
2.603
β10.245
33.267
1.00
17.64
A
ATOM
4987
C
PHE
A
9
0.495
β5.427
37.187
1.00
16.51
A
ATOM
4988
O
PHE
A
9
0.380
β4.220
36.975
1.00
16.43
A
ATOM
4989
N
ASN
A
10
0.485
β5.951
38.410
1.00
16.68
A
ATOM
4990
CA
ASN
A
10
0.345
β5.114
39.595
1.00
17.13
A
ATOM
4991
CB
ASN
A
10
β0.235
β5.911
40.765
1.00
17.62
A
ATOM
4992
CG
ASN
A
10
β0.251
β5.111
42.053
1.00
18.18
A
ATOM
4993
OD1
ASN
A
10
β0.602
β3.927
42.060
1.00
18.91
A
ATOM
4994
ND2
ASN
A
10
0.120
β5.751
43.151
1.00
18.74
A
ATOM
4995
C
ASN
A
10
1.695
β4.539
39.996
1.00
17.08
A
ATOM
4996
O
ASN
A
10
2.278
β4.934
41.002
1.00
17.04
A
ATOM
4997
N
MET
A
11
2.189
β3.607
39.189
1.00
16.98
A
ATOM
4998
CA
MET
A
11
3.467
β2.962
39.448
1.00
16.70
A
ATOM
4999
CB
MET
A
11
4.626
β3.927
39.141
1.00
17.68
A
ATOM
5000
CG
MET
A
11
4.630
β4.530
37.748
1.00
18.92
A
ATOM
5001
SD
MET
A
11
6.178
β5.456
37.353
1.00
20.84
A
ATOM
5002
CE
MET
A
11
5.595
β7.137
37.373
1.00
19.96
A
ATOM
5003
C
MET
A
11
3.561
β1.708
38.587
1.00
15.92
A
ATOM
5004
O
MET
A
11
2.740
β1.512
37.702
1.00
15.49
A
ATOM
5005
N
ARG
A
12
4.531
β0.842
38.872
1.00
15.17
A
ATOM
5006
CA
ARG
A
12
4.697
0.372
38.084
1.00
14.70
A
ATOM
5007
CB
ARG
A
12
5.759
1.285
38.704
1.00
14.69
A
ATOM
5008
CG
ARG
A
12
5.418
1.777
40.110
1.00
15.00
A
ATOM
5009
CD
ARG
A
12
6.413
2.825
40.594
1.00
14.97
A
ATOM
5010
NE
ARG
A
12
7.785
2.323
40.634
1.00
15.22
A
ATOM
5011
CZ
ARG
A
12
8.265
1.490
41.556
1.00
15.45
A
ATOM
5012
NH1
ARG
A
12
7.485
1.052
42.536
1.00
15.40
A
ATOM
5013
NH2
ARG
A
12
9.533
1.096
41.502
1.00
15.26
A
ATOM
5014
C
ARG
A
12
5.136
β0.069
36.695
1.00
14.31
A
ATOM
5015
O
ARG
A
12
4.432
0.147
35.710
1.00
13.90
A
ATOM
5016
N
GLY
A
13
6.301
β0.708
36.639
1.00
13.97
A
ATOM
5017
CA
GLY
A
13
6.837
β1.202
35.388
1.00
13.65
A
ATOM
5018
C
GLY
A
13
6.705
β0.260
34.207
1.00
13.50
A
ATOM
5019
O
GLY
A
13
6.938
0.941
34.321
1.00
13.35
A
ATOM
5020
N
ARG
A
14
6.309
β0.816
33.070
1.00
13.31
A
ATOM
5021
CA
ARG
A
14
6.179
β0.047
31.848
1.00
13.30
A
ATOM
5022
CB
ARG
A
14
6.431
β0.959
30.650
1.00
14.32
A
ATOM
5023
CG
ARG
A
14
7.877
β1.395
30.542
1.00
16.00
A
ATOM
5024
CD
ARG
A
14
8.117
β2.259
29.325
1.00
17.28
A
ATOM
5025
NE
ARG
A
14
9.532
β2.265
28.979
1.00
18.88
A
ATOM
5026
CZ
ARG
A
14
10.134
β1.329
28.246
1.00
19.26
A
ATOM
5027
NH1
ARG
A
14
9.444
β0.304
27.762
1.00
19.28
A
ATOM
5028
NH2
ARG
A
14
11.442
β1.408
28.014
1.00
20.21
A
ATOM
5029
C
ARG
A
14
4.859
0.689
31.669
1.00
12.77
A
ATOM
5030
O
ARG
A
14
4.696
1.435
30.710
1.00
12.75
A
ATOM
5031
N
ALA
A
15
3.920
0.496
32.590
1.00
12.21
A
ATOM
5032
CA
ALA
A
15
2.624
1.159
32.493
1.00
11.48
A
ATOM
5033
CB
ALA
A
15
1.531
0.245
33.019
1.00
11.52
A
ATOM
5034
C
ALA
A
15
2.596
2.464
33.261
1.00
10.95
A
ATOM
5035
O
ALA
A
15
1.780
3.352
32.977
1.00
10.86
A
ATOM
5036
N
GLU
A
16
3.490
2.580
34.238
1.00
10.32
A
ATOM
5037
CA
GLU
A
16
3.546
3.771
35.087
1.00
9.76
A
ATOM
5038
CB
GLU
A
16
4.748
3.677
36.036
1.00
9.29
A
ATOM
5039
CG
GLU
A
16
4.648
4.565
37.277
1.00
8.91
A
ATOM
5040
CD
GLU
A
16
3.485
4.192
38.189
1.00
8.41
A
ATOM
5041
OE1
GLU
A
16
2.858
3.134
37.983
1.00
8.43
A
ATOM
5042
OE2
GLU
A
16
3.199
4.960
39.125
1.00
8.51
A
ATOM
5043
C
GLU
A
16
3.590
5.084
34.303
1.00
9.64
A
ATOM
5044
O
GLU
A
16
2.999
6.071
34.730
1.00
9.63
A
ATOM
5045
N
ILE
A
17
4.287
5.096
33.166
1.00
9.45
A
ATOM
5046
CA
ILE
A
17
4.377
6.312
32.368
1.00
9.29
A
ATOM
5047
CB
ILE
A
17
5.333
6.139
31.150
1.00
9.25
A
ATOM
5048
CG2
ILE
A
17
4.867
5.015
30.251
1.00
9.64
A
ATOM
5049
CG1
ILE
A
17
5.413
7.442
30.358
1.00
9.55
A
ATOM
5050
CD1
ILE
A
17
5.988
8.596
31.168
1.00
9.78
A
ATOM
5051
C
ILE
A
17
2.984
6.717
31.892
1.00
9.19
A
ATOM
5052
O
ILE
A
17
2.648
7.897
31.845
1.00
8.98
A
ATOM
5242
N
TRP
A
39
β2.591
β14.181
33.457
1.00
37.71
A
ATOM
5243
CA
TRP
A
39
β1.830
β13.655
32.329
1.00
37.46
A
ATOM
5244
CB
TRP
A
39
β0.376
β13.394
32.737
1.00
37.38
A
ATOM
5245
CG
TRP
A
39
0.495
β12.956
31.594
1.00
37.31
A
ATOM
5246
CD2
TRP
A
39
0.174
β11.987
30.583
1.00
37.22
A
ATOM
5247
CE2
TRP
A
39
1.277
β11.918
29.704
1.00
37.19
A
ATOM
5248
CE3
TRP
A
39
β0.940
β11.171
30.336
1.00
37.22
A
ATOM
5249
CD1
TRP
A
39
1.745
β13.416
31.295
1.00
37.27
A
ATOM
5250
NE1
TRP
A
39
2.220
β12.801
30.160
1.00
37.23
A
ATOM
5251
CZ2
TRP
A
39
1.300
β11.068
28.594
1.00
37.19
A
ATOM
5252
CZ3
TRP
A
39
β0.916
β10.323
29.230
1.00
37.17
A
ATOM
5253
CH2
TRP
A
39
0.198
β10.281
28.374
1.00
37.16
A
ATOM
5254
C
TRP
A
39
β1.866
β14.602
31.124
1.00
37.40
A
ATOM
5255
O
TRP
A
39
β2.138
β14.177
30.003
1.00
37.29
A
ATOM
5256
N
PRO
A
40
β1.597
β15.901
31.342
1.00
37.35
A
ATOM
5257
CD
PRO
A
40
β1.235
β16.548
32.616
1.00
37.43
A
ATOM
5258
CA
PRO
A
40
β1.605
β16.881
30.251
1.00
37.26
A
ATOM
5259
CB
PRO
A
40
β1.489
β18.212
30.987
1.00
37.31
A
ATOM
5260
CG
PRO
A
40
β0.618
β17.854
32.153
1.00
37.40
A
ATOM
5261
C
PRO
A
40
β2.843
β16.817
29.363
1.00
37.11
A
ATOM
5262
O
PRO
A
40
β2.739
β16.888
28.139
1.00
37.23
A
ATOM
5263
N
GLU
A
41
β4.011
β16.677
29.981
1.00
36.89
A
ATOM
5264
CA
GLU
A
41
β5.265
β16.614
29.236
1.00
36.63
A
ATOM
5265
CB
GLU
A
41
β6.457
β16.755
30.188
1.00
37.02
A
ATOM
5266
CG
GLU
A
41
β7.757
β17.156
29.501
1.00
37.64
A
ATOM
5267
CD
GLU
A
41
β7.734
β18.601
29.023
1.00
38.10
A
ATOM
5268
OE1
GLU
A
41
β8.709
β19.033
28.364
1.00
38.32
A
ATOM
5269
OE2
GLU
A
41
β6.741
β19.307
29.311
1.00
38.26
A
ATOM
5270
C
GLU
A
41
β5.381
β15.297
28.474
1.00
36.10
A
ATOM
5271
O
GLU
A
41
β5.703
β15.281
27.285
1.00
36.26
A
ATOM
5272
N
ILE
A
42
β5.120
β14.194
29.166
1.00
35.28
A
ATOM
5273
CA
ILE
A
42
β5.204
β12.874
28.553
1.00
34.47
A
ATOM
5274
CB
ILE
A
42
β4.980
β11.773
29.597
1.00
34.57
A
ATOM
5275
CG2
ILE
A
42
β5.152
β10.406
28.953
1.00
34.48
A
ATOM
5276
CG1
ILE
A
42
β5.968
β11.952
30.750
1.00
34.54
A
ATOM
5277
CD1
ILE
A
42
β5.687
β11.076
31.944
1.00
34.74
A
ATOM
5278
C
ILE
A
42
β4.173
β12.715
27.441
1.00
33.83
A
ATOM
5279
O
ILE
A
42
β4.466
β12.161
26.384
1.00
33.69
A
ATOM
5280
N
LYS
A
43
β2.968
β13.213
27.691
1.00
33.07
A
ATOM
5281
CA
LYS
A
43
β1.879
β13.133
26.729
1.00
32.30
A
ATOM
5282
CB
LYS
A
43
β0.664
β13.899
27.258
1.00
32.18
A
ATOM
5283
CG
LYS
A
43
0.536
β13.883
26.324
1.00
32.18
A
ATOM
5284
CD
LYS
A
43
1.622
β14.833
26.798
1.00
32.02
A
ATOM
5285
CE
LYS
A
43
2.795
β14.865
25.831
1.00
31.99
A
ATOM
5286
NZ
LYS
A
43
3.484
β13.542
25.723
1.00
31.70
A
ATOM
5287
C
LYS
A
43
β2.267
β13.674
25.354
1.00
31.74
A
ATOM
5288
O
LYS
A
43
β2.038
β13.022
24.333
1.00
31.67
A
ATOM
5328
N
GLY
A
49
0.717
β10.483
22.236
1.00
21.45
A
ATOM
5329
CA
GLY
A
49
0.900
β11.142
23.516
1.00
20.85
A
ATOM
5330
C
GLY
A
49
1.735
β10.433
24.567
1.00
20.53
A
ATOM
5331
O
GLY
A
49
2.506
β11.072
25.276
1.00
20.53
A
ATOM
5332
N
LYS
A
50
1.590
β9.120
24.688
1.00
20.06
A
ATOM
5333
CA
LYS
A
50
2.354
β8.390
25.686
1.00
19.66
A
ATOM
5334
CB
LYS
A
50
3.683
β7.916
25.085
1.00
19.97
A
ATOM
5335
CG
LYS
A
50
4.636
β9.061
24.812
1.00
20.63
A
ATOM
5336
CD
LYS
A
50
5.846
β8.644
24.024
1.00
21.03
A
ATOM
5337
CE
LYS
A
50
6.699
β9.864
23.706
1.00
21.10
A
ATOM
5338
NZ
LYS
A
50
5.873
β10.927
23.044
1.00
21.21
A
ATOM
5339
C
LYS
A
50
1.601
β7.206
26.271
1.00
19.21
A
ATOM
5340
O
LYS
A
50
0.713
β6.633
25.636
1.00
18.74
A
ATOM
5341
N
ILE
A
51
1.963
β6.852
27.497
1.00
18.42
A
ATOM
5342
CA
ILE
A
51
1.354
β5.720
28.162
1.00
18.05
A
ATOM
5343
CB
ILE
A
51
0.574
β6.149
29.414
1.00
18.14
A
ATOM
5344
CG2
ILE
A
51
β0.755
β6.739
29.010
1.00
17.97
A
ATOM
5345
CG1
ILE
A
51
1.404
β7.128
30.246
1.00
18.34
A
ATOM
5346
CD1
ILE
A
51
0.681
β7.613
31.494
1.00
18.26
A
ATOM
5347
C
ILE
A
51
2.424
β4.699
28.538
1.00
17.67
A
ATOM
5348
O
ILE
A
51
3.618
β5.012
28.572
1.00
17.72
A
ATOM
5349
N
PRO
A
52
2.002
β3.473
28.874
1.00
17.15
A
ATOM
5350
CD
PRO
A
52
2.906
β2.369
29.239
1.00
17.33
A
ATOM
5351
CA
PRO
A
52
0.610
β3.021
28.909
1.00
16.82
A
ATOM
5352
CB
PRO
A
52
0.703
β1.736
29.713
1.00
16.81
A
ATOM
5353
CG
PRO
A
52
1.968
β1.159
29.205
1.00
16.96
A
ATOM
5354
C
PRO
A
52
β0.093
β2.777
27.584
1.00
16.60
A
ATOM
5355
O
PRO
A
52
0.526
β2.674
26.526
1.00
16.29
A
ATOM
5356
N
ILE
A
53
β1.411
β2.678
27.672
1.00
16.36
A
ATOM
5357
CA
ILE
A
53
β2.233
β2.361
26.522
1.00
16.17
A
ATOM
5358
CB
ILE
A
53
β2.992
β3.587
25.980
1.00
16.14
A
ATOM
5359
CG2
ILE
A
53
β2.000
β4.620
25.440
1.00
16.39
A
ATOM
5360
CG1
ILE
A
53
β3.875
β4.184
27.071
1.00
16.34
A
ATOM
5361
CD1
ILE
A
53
β4.859
β5.218
26.544
1.00
16.22
A
ATOM
5362
C
ILE
A
53
β3.235
β1.325
27.015
1.00
15.98
A
ATOM
5363
O
ILE
A
53
β3.563
β1.277
28.202
1.00
15.70
A
ATOM
5423
N
HIS
A
62
β1.249
β1.093
22.011
1.00
11.78
A
ATOM
5424
CA
HIS
A
62
β0.158
β1.730
22.757
1.00
11.13
A
ATOM
5425
CB
HIS
A
62
0.120
β3.150
22.240
1.00
11.01
A
ATOM
5426
CG
HIS
A
62
0.673
β3.202
20.848
1.00
10.84
A
ATOM
5427
CD2
HIS
A
62
1.903
β3.533
20.392
1.00
10.56
A
ATOM
5428
ND1
HIS
A
62
β0.087
β2.926
19.732
1.00
10.84
A
ATOM
5429
CE1
HIS
A
62
0.650
β3.090
18.648
1.00
10.55
A
ATOM
5430
NE2
HIS
A
62
1.861
β3.458
19.021
1.00
10.75
A
ATOM
5431
C
HIS
A
62
1.112
β0.882
22.665
1.00
10.62
A
ATOM
5432
O
HIS
A
62
1.118
0.155
21.996
1.00
10.80
A
ATOM
5433
N
GLN
A
63
2.176
β1.337
23.332
1.00
10.07
A
ATOM
5434
CA
GLN
A
63
3.465
β0.641
23.377
1.00
9.39
A
ATOM
5435
CB
GLN
A
63
3.957
β0.289
21.969
1.00
9.20
A
ATOM
5436
CG
GLN
A
63
4.702
β1.417
21.248
1.00
8.99
A
ATOM
5437
CD
GLN
A
63
5.911
β1.932
22.027
1.00
8.95
A
ATOM
5438
OE1
GLN
A
63
6.481
β1.220
22.858
1.00
8.52
A
ATOM
5439
NE2
GLN
A
63
6.315
β3.165
21.745
1.00
8.76
A
ATOM
5440
C
GLN
A
63
3.324
0.618
24.223
1.00
8.90
A
ATOM
5441
O
GLN
A
63
2.781
1.629
23.769
1.00
9.08
A
ATOM
5442
N
SER
A
64
3.830
0.554
25.452
1.00
8.48
A
ATOM
5443
CA
SER
A
64
3.708
1.668
26.396
1.00
8.06
A
ATOM
5444
CB
SER
A
64
4.440
1.342
27.706
1.00
7.67
A
ATOM
5445
OG
SER
A
64
5.839
1.246
27.528
1.00
8.18
A
ATOM
5446
C
SER
A
64
4.143
3.045
25.902
1.00
7.75
A
ATOM
5447
O
SER
A
64
3.447
4.032
26.141
1.00
7.74
A
ATOM
5448
N
LEU
A
65
5.284
3.126
25.225
1.00
7.75
A
ATOM
5449
CA
LEU
A
65
5.754
4.424
24.752
1.00
7.47
A
ATOM
5450
CB
LEU
A
65
7.224
4.346
24.359
1.00
7.66
A
ATOM
5451
CG
LEU
A
65
8.162
3.849
25.461
1.00
7.74
A
ATOM
5452
CD1
LEU
A
65
9.591
4.192
25.062
1.00
7.25
A
ATOM
5453
CD2
LEU
A
65
7.820
4.516
26.812
1.00
7.33
A
ATOM
5454
C
LEU
A
65
4.928
4.945
23.586
1.00
7.33
A
ATOM
5455
O
LEU
A
65
4.768
6.151
23.426
1.00
7.33
A
ATOM
5662
N
ASP
A
93
13.523
7.274
24.597
1.00
7.43
A
ATOM
5663
CA
ASP
A
93
14.133
6.074
24.039
1.00
7.59
A
ATOM
5664
CB
ASP
A
93
14.267
6.190
22.520
1.00
7.58
A
ATOM
5665
CG
ASP
A
93
12.964
5.867
21.793
1.00
7.82
A
ATOM
5666
OD1
ASP
A
93
12.977
5.837
20.550
1.00
8.49
A
ATOM
5667
OD2
ASP
A
93
11.937
5.640
22.466
1.00
7.73
A
ATOM
5668
C
ASP
A
93
15.494
5.763
24.674
1.00
7.65
A
ATOM
5669
O
ASP
A
93
15.839
4.597
24.858
1.00
8.00
A
ATOM
5670
N
THR
A
94
16.259
6.800
25.009
1.00
7.91
A
ATOM
5671
CA
THR
A
94
17.561
6.608
25.646
1.00
8.08
A
ATOM
5672
CB
THR
A
94
18.281
7.963
25.879
1.00
8.13
A
ATOM
5673
OG1
THR
A
94
18.619
8.547
24.617
1.00
8.31
A
ATOM
5674
CG2
THR
A
94
19.557
7.772
26.701
1.00
8.08
A
ATOM
5675
C
THR
A
94
17.361
5.905
26.993
1.00
8.54
A
ATOM
5676
O
THR
A
94
18.046
4.925
27.308
1.00
8.42
A
ATOM
5677
N
LEU
A
95
16.424
6.410
27.788
1.00
8.76
A
ATOM
5678
CA
LEU
A
95
16.137
5.804
29.079
1.00
9.53
A
ATOM
5679
CB
LEU
A
95
15.107
6.642
29.851
1.00
9.33
A
ATOM
5680
CG
LEU
A
95
15.647
7.972
30.383
1.00
9.50
A
ATOM
5681
CD1
LEU
A
95
14.517
8.827
30.949
1.00
9.22
A
ATOM
5682
CD2
LEU
A
95
16.694
7.684
31.453
1.00
9.41
A
ATOM
5683
C
LEU
A
95
15.618
4.377
28.879
1.00
9.79
A
ATOM
5684
O
LEU
A
95
16.055
3.460
29.566
1.00
9.96
A
ATOM
5685
N
ASP
A
96
14.709
4.200
27.920
1.00
10.44
A
ATOM
5686
CA
ASP
A
96
14.123
2.896
27.626
1.00
11.05
A
ATOM
5687
CB
ASP
A
96
13.062
3.027
26.529
1.00
11.36
A
ATOM
5688
CG
ASP
A
96
12.107
1.841
26.499
1.00
11.78
A
ATOM
5689
OD1
ASP
A
96
11.640
1.431
27.579
1.00
12.41
A
ATOM
5690
OD2
ASP
A
96
11.806
1.334
25.409
1.00
12.03
A
ATOM
5691
C
ASP
A
96
15.182
1.876
27.201
1.00
11.34
A
ATOM
5692
O
ASP
A
96
15.169
0.734
27.650
1.00
11.33
A
ATOM
5693
N
ASP
A
97
16.092
2.294
26.329
1.00
11.73
A
ATOM
5694
CA
ASP
A
97
17.154
1.412
25.875
1.00
12.14
A
ATOM
5695
CB
ASP
A
97
18.136
2.154
24.963
1.00
11.82
A
ATOM
5696
CG
ASP
A
97
17.599
2.373
23.544
1.00
11.92
A
ATOM
5697
OD1
ASP
A
97
18.280
3.083
22.784
1.00
11.78
A
ATOM
5698
OD2
ASP
A
97
16.524
1.840
23.187
1.00
11.79
A
ATOM
5699
C
ASP
A
97
17.924
0.865
27.084
1.00
12.59
A
ATOM
5700
O
ASP
A
97
18.228
β0.326
27.150
1.00
12.62
A
ATOM
5701
N
PHE
A
98
18.242
1.731
28.041
1.00
13.02
A
ATOM
5702
CA
PHE
A
98
18.992
1.296
29.219
1.00
13.80
A
ATOM
5703
CB
PHE
A
98
19.449
2.500
30.047
1.00
13.80
A
ATOM
5704
CG
PHE
A
98
20.332
2.127
31.203
1.00
14.07
A
ATOM
5705
CD1
PHE
A
98
21.550
1.488
30.990
1.00
14.20
A
ATOM
5706
CD2
PHE
A
98
19.937
2.391
32.507
1.00
14.15
A
ATOM
5707
CE1
PHE
A
98
22.358
1.115
32.064
1.00
14.32
A
ATOM
5708
CE2
PHE
A
98
20.736
2.022
33.583
1.00
14.28
A
ATOM
5709
CZ
PHE
A
98
21.948
1.384
33.361
1.00
14.12
A
ATOM
5710
C
PHE
A
98
18.209
0.335
30.112
1.00
14.33
A
ATOM
5711
O
PHE
A
98
18.705
β0.739
30.467
1.00
14.62
A
ATOM
5712
N
MET
A
99
16.992
0.722
30.482
1.00
14.73
A
ATOM
5713
CA
MET
A
99
16.158
β0.120
31.329
1.00
15.34
A
ATOM
5714
CB
MET
A
99
14.798
0.546
31.574
1.00
15.08
A
ATOM
5715
CG
MET
A
99
14.878
1.932
32.202
1.00
14.94
A
ATOM
5716
SD
MET
A
99
15.699
1.910
33.803
1.00
14.67
A
ATOM
5717
CE
MET
A
99
14.395
1.275
34.807
1.00
14.69
A
ATOM
5718
C
MET
A
99
15.938
β1.489
30.691
1.00
16.11
A
ATOM
5719
O
MET
A
99
15.882
β2.504
31.387
1.00
15.98
A
ATOM
5720
N
SER
A
100
15.811
β1.516
29.366
1.00
16.74
A
ATOM
5721
CA
SER
A
100
15.576
β2.767
28.656
1.00
17.44
A
ATOM
5722
CB
SER
A
100
15.116
β2.479
27.225
1.00
17.47
A
ATOM
5723
OG
SER
A
100
13.823
β1.884
27.234
1.00
17.51
A
ATOM
5724
C
SER
A
100
16.797
β3.681
28.656
1.00
18.04
A
ATOM
5725
O
SER
A
100
16.674
β4.888
28.436
1.00
18.07
A
ATOM
5726
N
CYS
A
101
17.972
β3.111
28.912
1.00
18.65
A
ATOM
5727
CA
CYS
A
101
19.196
β3.905
28.964
1.00
19.36
A
ATOM
5728
CB
CYS
A
101
20.428
β3.006
29.108
1.00
19.22
A
ATOM
5729
SG
CYS
A
101
20.898
β2.082
27.630
1.00
20.13
A
ATOM
5730
C
CYS
A
101
19.167
β4.889
30.134
1.00
19.75
A
ATOM
5731
O
CYS
A
101
19.772
β5.950
30.059
1.00
19.91
A
ATOM
5732
N
PHE
A
102
18.482
β4.533
31.218
1.00
20.31
A
ATOM
5733
CA
PHE
A
102
18.410
β5.420
32.376
1.00
21.09
A
ATOM
5734
CB
PHE
A
102
17.826
β4.693
33.594
1.00
20.83
A
ATOM
5735
CG
PHE
A
102
18.672
β3.551
34.087
1.00
20.72
A
ATOM
5736
CD1
PHE
A
102
18.775
β2.376
33.344
1.00
20.56
A
ATOM
5737
CD2
PHE
A
102
19.374
β3.652
35.290
1.00
20.64
A
ATOM
5738
CE1
PHE
A
102
19.565
β1.313
33.788
1.00
20.64
A
ATOM
5739
CE2
PHE
A
102
20.170
β2.597
35.750
1.00
20.52
A
ATOM
5740
CZ
PHE
A
102
20.267
β1.423
34.996
1.00
20.66
A
ATOM
5741
C
PHE
A
102
17.554
β6.645
32.060
1.00
21.79
A
ATOM
5742
O
PHE
A
102
16.490
β6.525
31.456
1.00
21.62
A
ATOM
5743
N
PRO
A
103
18.024
β7.844
32.450
1.00
22.58
A
ATOM
5744
CD
PRO
A
103
19.392
β8.117
32.928
1.00
22.84
A
ATOM
5745
CA
PRO
A
103
17.297
β9.098
32.211
1.00
23.41
A
ATOM
5746
CB
PRO
A
103
18.415
β10.133
32.185
1.00
23.19
A
ATOM
5747
CG
PRO
A
103
19.353
β9.611
33.222
1.00
23.10
A
ATOM
5748
C
PRO
A
103
16.272
β9.366
33.321
1.00
24.25
A
ATOM
5749
O
PRO
A
103
16.459
β10.248
34.160
1.00
24.19
A
ATOM
5750
N
TRP
A
104
15.191
β8.594
33.313
1.00
25.16
A
ATOM
5751
CA
TRP
A
104
14.142
β8.722
34.313
1.00
26.25
A
ATOM
5752
CB
TRP
A
104
13.049
β7.673
34.072
1.00
25.95
A
ATOM
5753
CG
TRP
A
104
13.551
β6.261
33.946
1.00
25.64
A
ATOM
5754
CD2
TRP
A
104
13.907
β5.375
35.016
1.00
25.47
A
ATOM
5755
CE2
TRP
A
104
14.332
β4.162
34.429
1.00
25.40
A
ATOM
5756
CE3
TRP
A
104
13.909
β5.488
36.412
1.00
25.27
A
ATOM
5757
CD1
TRP
A
104
13.770
β5.568
32.788
1.00
25.58
A
ATOM
5758
NE1
TRP
A
104
14.237
β4.307
33.070
1.00
25.45
A
ATOM
5759
CZ2
TRP
A
104
14.757
β3.067
35.193
1.00
25.38
A
ATOM
5760
CZ3
TRP
A
104
14.331
β4.398
37.173
1.00
25.16
A
ATOM
5761
CH2
TRP
A
104
14.749
β3.205
36.560
1.00
25.21
A
ATOM
5762
C
TRP
A
104
13.511
β10.115
34.334
1.00
27.21
A
ATOM
5763
O
TRP
A
104
13.078
β10.597
35.383
1.00
27.22
A
ATOM
5764
N
ALA
A
105
13.472
β10.763
33.175
1.00
28.32
A
ATOM
5765
CA
ALA
A
105
12.872
β12.087
33.058
1.00
29.49
A
ATOM
5766
CB
ALA
A
105
12.207
β12.226
31.697
1.00
29.48
A
ATOM
5767
C
ALA
A
105
13.853
β13.233
33.270
1.00
30.44
A
ATOM
5768
O
ALA
A
105
13.445
β14.391
33.354
1.00
30.58
A
ATOM
5769
N
GLU
A
106
15.140
β12.917
33.369
1.00
31.43
A
ATOM
5770
CA
GLU
A
106
16.147
β13.954
33.552
1.00
32.55
A
ATOM
5771
CB
GLU
A
106
17.545
β13.338
33.620
1.00
32.51
A
ATOM
5772
CG
GLU
A
106
18.634
β14.386
33.634
1.00
32.51
A
ATOM
5773
CD
GLU
A
106
18.498
β15.352
32.472
1.00
32.54
A
ATOM
5774
OE1
GLU
A
106
18.761
β16.555
32.662
1.00
32.34
A
ATOM
5775
OE2
GLU
A
106
18.129
β14.905
31.365
1.00
32.59
A
ATOM
5776
C
GLU
A
106
15.913
β14.809
34.791
1.00
33.37
A
ATOM
5777
O
GLU
A
106
15.830
β14.294
35.908
1.00
33.46
A
ATOM
5778
N
LYS
A
107
15.813
β16.121
34.588
1.00
34.40
A
ATOM
5779
CA
LYS
A
107
15.592
β17.048
35.695
1.00
35.40
A
ATOM
5780
CB
LYS
A
107
14.830
β18.287
35.212
1.00
35.45
A
ATOM
5781
CG
LYS
A
107
13.486
β17.992
34.553
1.00
35.72
A
ATOM
5782
CD
LYS
A
107
12.523
β17.293
35.497
1.00
35.84
A
ATOM
5783
CE
LYS
A
107
12.103
β18.197
36.639
1.00
36.12
A
ATOM
5784
NZ
LYS
A
107
11.273
β17.459
37.636
1.00
36.20
A
ATOM
5785
C
LYS
A
107
16.915
β17.471
36.336
1.00
36.00
A
ATOM
5786
O
LYS
A
107
16.947
β17.902
37.490
1.00
36.10
A
ATOM
5787
N
LYS
A
108
18.003
β17.346
35.584
1.00
36.66
A
ATOM
5788
CA
LYS
A
108
19.325
β17.698
36.088
1.00
37.40
A
ATOM
5789
CB
LYS
A
108
20.295
β17.894
34.923
1.00
37.54
A
ATOM
5790
CG
LYS
A
108
19.855
β18.959
33.941
1.00
37.73
A
ATOM
5791
CD
LYS
A
108
20.783
β19.026
32.748
1.00
37.95
A
ATOM
5792
CE
LYS
A
108
20.335
β20.101
31.781
1.00
38.07
A
ATOM
5793
NZ
LYS
A
108
21.226
β20.180
30.593
1.00
38.35
A
ATOM
5794
C
LYS
A
108
19.824
β16.576
36.992
1.00
37.85
A
ATOM
5795
O
LYS
A
108
20.361
β15.575
36.514
1.00
37.87
A
ATOM
5796
N
GLN
A
109
19.650
β16.751
38.298
1.00
38.38
A
ATOM
5797
CA
GLN
A
109
20.057
β15.742
39.274
1.00
38.89
A
ATOM
5798
CB
GLN
A
109
19.893
β16.287
40.696
1.00
39.27
A
ATOM
5799
CG
GLN
A
109
19.103
β15.372
41.621
1.00
39.77
A
ATOM
5800
CD
GLN
A
109
17.631
β15.280
41.236
1.00
40.04
A
ATOM
5801
OE1
GLN
A
109
16.878
β14.472
41.791
1.00
40.13
A
ATOM
5802
NE2
GLN
A
109
17.214
β16.116
40.287
1.00
40.11
A
ATOM
5803
C
GLN
A
109
21.491
β15.264
39.081
1.00
38.96
A
ATOM
5804
O
GLN
A
109
21.755
β14.061
39.052
1.00
39.02
A
ATOM
5805
N
ASP
A
110
22.413
β16.211
38.951
1.00
39.02
A
ATOM
5806
CA
ASP
A
110
23.826
β15.890
38.773
1.00
39.02
A
ATOM
5807
CB
ASP
A
110
24.631
β17.178
38.608
1.00
39.32
A
ATOM
5808
CG
ASP
A
110
24.226
β17.956
37.375
1.00
39.50
A
ATOM
5809
OD1
ASP
A
110
23.005
β18.097
37.141
1.00
39.58
A
ATOM
5810
OD2
ASP
A
110
25.124
β18.429
36.648
1.00
39.67
A
ATOM
5811
C
ASP
A
110
24.061
β14.977
37.571
1.00
38.89
A
ATOM
5812
O
ASP
A
110
24.802
β13.999
37.663
1.00
38.88
A
ATOM
5813
N
VAL
A
111
23.433
β15.302
36.445
1.00
38.64
A
ATOM
5814
CA
VAL
A
111
23.581
β14.507
35.231
1.00
38.36
A
ATOM
5815
CB
VAL
A
111
23.054
β15.270
34.001
1.00
38.38
A
ATOM
5816
CG1
VAL
A
111
23.198
β14.412
32.753
1.00
38.34
A
ATOM
5817
CG2
VAL
A
111
23.812
β16.573
33.842
1.00
38.44
A
ATOM
5818
C
VAL
A
111
22.829
β13.183
35.349
1.00
38.10
A
ATOM
5819
O
VAL
A
111
23.297
β12.145
34.880
1.00
37.99
A
ATOM
5820
N
LYS
A
112
21.663
β13.229
35.980
1.00
37.84
A
ATOM
5821
CA
LYS
A
112
20.851
β12.036
36.163
1.00
37.63
A
ATOM
5822
CB
LYS
A
112
19.477
β12.414
36.719
1.00
37.62
A
ATOM
5823
CG
LYS
A
112
18.545
β11.233
36.904
1.00
37.60
A
ATOM
5824
CD
LYS
A
112
17.185
β11.663
37.410
1.00
37.64
A
ATOM
5825
CE
LYS
A
112
16.284
β10.457
37.615
1.00
37.70
A
ATOM
5826
NZ
LYS
A
112
14.951
β10.845
38.142
1.00
37.88
A
ATOM
5827
C
LYS
A
112
21.538
β11.050
37.105
1.00
37.48
A
ATOM
5828
O
LYS
A
112
21.554
β9.846
36.850
1.00
37.36
A
ATOM
5829
N
GLU
A
113
22.112
β11.565
38.189
1.00
37.26
A
ATOM
5830
CA
GLU
A
113
22.796
β10.723
39.166
1.00
37.10
A
ATOM
5831
CB
GLU
A
113
23.143
β11.537
40.420
1.00
37.36
A
ATOM
5832
CG
GLU
A
113
23.579
β10.692
41.622
1.00
37.69
A
ATOM
5833
CD
GLU
A
113
22.449
β9.851
42.207
1.00
37.86
A
ATOM
5834
OE1
GLU
A
113
22.711
β9.076
43.157
1.00
37.95
A
ATOM
5835
OE2
GLU
A
113
21.301
β9.970
41.723
1.00
37.89
A
ATOM
5836
C
GLU
A
113
24.070
β10.117
38.573
1.00
36.80
A
ATOM
5837
O
GLU
A
113
24.378
β8.949
38.808
1.00
36.69
A
ATOM
5838
N
GLN
A
114
24.804
β10.914
37.803
1.00
36.47
A
ATOM
5839
CA
GLN
A
114
26.037
β10.448
37.181
1.00
36.17
A
ATOM
5840
CB
GLN
A
114
26.775
β11.622
36.527
1.00
36.48
A
ATOM
5841
CG
GLN
A
114
27.387
β12.597
37.525
1.00
37.03
A
ATOM
5842
CD
GLN
A
114
27.971
β13.841
36.869
1.00
37.38
A
ATOM
5843
OE1
GLN
A
114
28.847
β13.752
36.005
1.00
37.53
A
ATOM
5844
NE2
GLN
A
114
27.487
β15.012
37.282
1.00
37.45
A
ATOM
5845
C
GLN
A
114
25.768
β9.359
36.148
1.00
35.76
A
ATOM
5846
O
GLN
A
114
26.582
β8.452
35.963
1.00
35.71
A
ATOM
5847
N
MET
A
115
24.622
β9.447
35.481
1.00
35.26
A
ATOM
5848
CA
MET
A
115
24.253
β8.459
34.474
1.00
34.74
A
ATOM
5849
CB
MET
A
115
23.147
β9.006
33.573
1.00
35.14
A
ATOM
5850
CG
MET
A
115
22.929
β8.183
32.322
1.00
35.72
A
ATOM
5851
SD
MET
A
115
24.425
β8.101
31.312
1.00
36.85
A
ATOM
5852
CE
MET
A
115
25.020
β6.470
31.691
1.00
36.19
A
ATOM
5853
C
MET
A
115
23.792
β7.164
35.137
1.00
34.07
A
ATOM
5854
O
MET
A
115
24.214
β6.079
34.745
1.00
34.00
A
ATOM
5855
N
PHE
A
116
22.926
β7.280
36.140
1.00
33.41
A
ATOM
5856
CA
PHE
A
116
22.437
β6.104
36.856
1.00
32.72
A
ATOM
5857
CB
PHE
A
116
21.485
β6.507
37.982
1.00
32.41
A
ATOM
5858
CG
PHE
A
116
20.039
β6.520
37.583
1.00
32.03
A
ATOM
5859
CD1
PHE
A
116
19.574
β7.415
36.627
1.00
31.76
A
ATOM
5860
CD2
PHE
A
116
19.140
β5.630
38.164
1.00
31.87
A
ATOM
5861
CE1
PHE
A
116
18.235
β7.426
36.257
1.00
31.75
A
ATOM
5862
CE2
PHE
A
116
17.798
β5.632
37.801
1.00
31.79
A
ATOM
5863
CZ
PHE
A
116
17.343
β6.532
36.845
1.00
31.63
A
ATOM
5864
C
PHE
A
116
23.618
β5.353
37.452
1.00
32.46
A
ATOM
5865
O
PHE
A
116
23.775
β4.147
37.253
1.00
32.41
A
ATOM
6152
N
TYR
A
152
9.234
10.144
32.617
1.00
9.71
A
ATOM
6153
CA
TYR
A
152
9.916
8.878
32.397
1.00
9.80
A
ATOM
6154
CB
TYR
A
152
10.132
8.650
30.901
1.00
9.99
A
ATOM
6155
CG
TYR
A
152
10.202
7.183
30.526
1.00
10.38
A
ATOM
6156
CD1
TYR
A
152
9.213
6.281
30.944
1.00
10.55
A
ATOM
6157
CE1
TYR
A
152
9.267
4.928
30.581
1.00
10.77
A
ATOM
6158
CD2
TYR
A
152
11.243
6.698
29.742
1.00
10.42
A
ATOM
6159
CE2
TYR
A
152
11.308
5.353
29.375
1.00
10.66
A
ATOM
6160
CZ
TYR
A
152
10.325
4.477
29.792
1.00
10.74
A
ATOM
6161
OH
TYR
A
152
10.393
3.156
29.410
1.00
10.82
A
ATOM
6162
C
TYR
A
152
11.245
8.820
33.157
1.00
9.88
A
ATOM
6163
O
TYR
A
152
11.655
7.755
33.621
1.00
9.73
A
ATOM
6164
N
TRP
A
153
11.907
9.965
33.296
1.00
9.89
A
ATOM
6165
CA
TRP
A
153
13.158
10.012
34.036
1.00
10.03
A
ATOM
6166
CB
TRP
A
153
13.808
11.398
33.925
1.00
10.21
A
ATOM
6167
CG
TRP
A
153
14.774
11.688
35.031
1.00
10.40
A
ATOM
6168
CD2
TRP
A
153
15.930
10.920
35.389
1.00
10.68
A
ATOM
6169
CE2
TRP
A
153
16.491
11.521
36.539
1.00
10.78
A
ATOM
6170
CE3
TRP
A
153
16.544
9.783
34.853
1.00
10.67
A
ATOM
6171
CD1
TRP
A
153
14.688
12.696
35.943
1.00
10.44
A
ATOM
6172
NE1
TRP
A
153
15.714
12.603
36.854
1.00
10.64
A
ATOM
6173
CZ2
TRP
A
153
17.637
11.018
37.167
1.00
10.84
A
ATOM
6174
CZ3
TRP
A
153
17.689
9.282
35.478
1.00
10.82
A
ATOM
6175
CH2
TRP
A
153
18.220
9.902
36.623
1.00
10.64
A
ATOM
6176
C
TRP
A
153
12.893
9.676
35.502
1.00
10.03
A
ATOM
6177
O
TRP
A
153
13.602
8.861
36.098
1.00
10.17
A
ATOM
6178
N
GLU
A
154
11.869
10.295
36.078
1.00
10.10
A
ATOM
6179
CA
GLU
A
154
11.524
10.048
37.474
1.00
10.17
A
ATOM
6180
CB
GLU
A
154
10.403
11.001
37.919
1.00
10.10
A
ATOM
6181
CG
GLU
A
154
10.138
11.016
39.422
1.00
9.74
A
ATOM
6182
CD
GLU
A
154
9.268
9.858
39.879
1.00
9.86
A
ATOM
6183
OE1
GLU
A
154
9.252
9.560
41.095
1.00
9.89
A
ATOM
6184
OE2
GLU
A
154
8.588
9.247
39.027
1.00
9.57
A
ATOM
6185
C
GLU
A
154
11.095
8.587
37.641
1.00
10.51
A
ATOM
6186
O
GLU
A
154
11.481
7.927
38.608
1.00
10.53
A
ATOM
6187
N
ILE
A
155
10.321
8.079
36.683
1.00
10.63
A
ATOM
6188
CA
ILE
A
155
9.855
6.700
36.739
1.00
10.71
A
ATOM
6189
CB
ILE
A
155
8.823
6.430
35.625
1.00
10.90
A
ATOM
6190
CG2
ILE
A
155
8.485
4.944
35.555
1.00
10.77
A
ATOM
6191
CG1
ILE
A
155
7.559
7.254
35.908
1.00
10.69
A
ATOM
6192
CD1
ILE
A
155
6.531
7.198
34.810
1.00
10.76
A
ATOM
6193
C
ILE
A
155
11.013
5.710
36.641
1.00
10.99
A
ATOM
6194
O
ILE
A
155
11.147
4.802
37.475
1.00
10.97
A
ATOM
6195
N
CYS
A
156
11.863
5.902
35.638
1.00
11.08
A
ATOM
6196
CA
CYS
A
156
13.017
5.030
35.434
1.00
11.24
A
ATOM
6197
CB
CYS
A
156
13.719
5.390
34.120
1.00
11.05
A
ATOM
6198
SG
CYS
A
156
12.789
4.896
32.650
1.00
11.30
A
ATOM
6199
C
CYS
A
156
14.018
5.108
36.583
1.00
11.50
A
ATOM
6200
O
CYS
A
156
14.495
4.078
37.065
1.00
11.70
A
ATOM
6201
N
SER
A
157
14.334
6.325
37.019
1.00
11.70
A
ATOM
6202
CA
SER
A
157
15.289
6.512
38.105
1.00
12.05
A
ATOM
6203
CB
SER
A
157
15.615
7.997
38.287
1.00
11.74
A
ATOM
6204
OG
SER
A
157
14.494
8.732
38.739
1.00
11.48
A
ATOM
6205
C
SER
A
157
14.789
5.924
39.424
1.00
12.41
A
ATOM
6206
O
SER
A
157
15.585
5.500
40.266
1.00
12.70
A
ATOM
6207
N
THR
A
158
13.475
5.905
39.612
1.00
12.70
A
ATOM
6208
CA
THR
A
158
12.913
5.341
40.829
1.00
13.05
A
ATOM
6209
CB
THR
A
158
11.379
5.466
40.853
1.00
13.03
A
ATOM
6210
OG1
THR
A
158
11.014
6.842
41.007
1.00
12.82
A
ATOM
6211
CG2
THR
A
158
10.791
4.659
42.011
1.00
12.99
A
ATOM
6212
C
THR
A
158
13.284
3.863
40.939
1.00
13.54
A
ATOM
6213
O
THR
A
158
13.754
3.407
41.981
1.00
13.26
A
ATOM
6214
N
THR
A
159
13.068
3.113
39.863
1.00
14.14
A
ATOM
6215
CA
THR
A
159
13.397
1.694
39.872
1.00
14.95
A
ATOM
6216
CB
THR
A
159
12.878
0.995
38.597
1.00
15.00
A
ATOM
6217
OG1
THR
A
159
11.445
1.015
38.607
1.00
15.26
A
ATOM
6218
CG2
THR
A
159
13.356
β0.459
38.537
1.00
15.00
A
ATOM
6219
C
THR
A
159
14.901
1.459
40.021
1.00
15.25
A
ATOM
6220
O
THR
A
159
15.324
0.580
40.775
1.00
15.54
A
ATOM
6221
N
LEU
A
160
15.709
2.249
39.323
1.00
15.71
A
ATOM
6222
CA
LEU
A
160
17.158
2.105
39.410
1.00
16.22
A
ATOM
6223
CB
LEU
A
160
17.851
3.066
38.437
1.00
16.17
A
ATOM
6224
CG
LEU
A
160
17.681
2.778
36.940
1.00
16.23
A
ATOM
6225
CD1
LEU
A
160
18.193
3.966
36.137
1.00
16.43
A
ATOM
6226
CD2
LEU
A
160
18.413
1.502
36.548
1.00
15.89
A
ATOM
6227
C
LEU
A
160
17.653
2.366
40.831
1.00
16.63
A
ATOM
6228
O
LEU
A
160
18.557
1.683
41.316
1.00
16.60
A
ATOM
6229
N
LEU
A
161
17.059
3.356
41.493
1.00
16.97
A
ATOM
6230
CA
LEU
A
161
17.445
3.695
42.858
1.00
17.42
A
ATOM
6231
CB
LEU
A
161
16.733
4.972
43.316
1.00
16.98
A
ATOM
6232
CG
LEU
A
161
17.249
6.288
42.728
1.00
16.98
A
ATOM
6233
CD1
LEU
A
161
16.334
7.429
43.147
1.00
16.61
A
ATOM
6234
CD2
LEU
A
161
18.682
6.546
43.201
1.00
16.65
A
ATOM
6235
C
LEU
A
161
17.132
2.548
43.818
1.00
17.85
A
ATOM
6236
O
LEU
A
161
17.722
2.449
44.895
1.00
18.15
A
ATOM
6237
N
VAL
A
162
16.196
1.691
43.428
1.00
17.99
A
ATOM
6238
CA
VAL
A
162
15.831
0.548
44.245
1.00
18.31
A
ATOM
6239
CB
VAL
A
162
14.611
β0.199
43.647
1.00
18.37
A
ATOM
6240
CG1
VAL
A
162
14.406
β1.530
44.354
1.00
18.47
A
ATOM
6241
CG2
VAL
A
162
13.356
0.660
43.788
1.00
18.42
A
ATOM
6242
C
VAL
A
162
17.015
β0.418
44.340
1.00
18.61
A
ATOM
6243
O
VAL
A
162
17.236
β1.048
45.378
1.00
18.71
A
ATOM
6244
N
PHE
A
163
17.781
β0.520
43.257
1.00
18.71
A
ATOM
6245
CA
PHE
A
163
18.938
β1.409
43.209
1.00
18.91
A
ATOM
6246
CB
PHE
A
163
18.999
β2.128
41.852
1.00
18.88
A
ATOM
6247
CG
PHE
A
163
17.789
β2.965
41.558
1.00
18.73
A
ATOM
6248
CD1
PHE
A
163
16.734
β2.448
40.822
1.00
18.63
A
ATOM
6249
CD2
PHE
A
163
17.678
β4.254
42.067
1.00
18.63
A
ATOM
6250
CE1
PHE
A
163
15.584
β3.198
40.599
1.00
18.60
A
ATOM
6251
CE2
PHE
A
163
16.529
β5.011
41.847
1.00
18.56
A
ATOM
6252
CZ
PHE
A
163
15.483
β4.480
41.114
1.00
18.40
A
ATOM
6253
C
PHE
A
163
20.262
β0.692
43.468
1.00
19.04
A
ATOM
6254
O
PHE
A
163
21.251
β1.326
43.832
1.00
18.99
A
ATOM
6528
N
THR
A
197
4.484
β1.111
45.252
1.00
22.77
A
ATOM
6529
CA
THR
A
197
5.126
β2.297
44.695
1.00
22.69
A
ATOM
6530
CB
THR
A
197
4.568
β2.649
43.296
1.00
22.64
A
ATOM
6531
OG1
THR
A
197
4.713
β1.524
42.419
1.00
22.39
A
ATOM
6532
CG2
THR
A
197
3.096
β3.040
43.393
1.00
22.49
A
ATOM
6533
C
THR
A
197
6.627
β2.062
44.583
1.00
22.75
A
ATOM
6534
O
THR
A
197
7.087
β0.922
44.636
1.00
22.48
A
ATOM
6535
N
LYS
A
198
7.390
β3.139
44.428
1.00
22.84
A
ATOM
6536
CA
LYS
A
198
8.835
β3.014
44.305
1.00
23.15
A
ATOM
6537
CB
LYS
A
198
9.503
β4.385
44.446
1.00
23.45
A
ATOM
6538
CG
LYS
A
198
11.027
β4.339
44.481
1.00
23.89
A
ATOM
6539
CD
LYS
A
198
11.617
β5.719
44.748
1.00
24.34
A
ATOM
6540
CE
LYS
A
198
13.135
β5.669
44.905
1.00
24.64
A
ATOM
6541
NZ
LYS
A
198
13.715
β7.011
45.224
1.00
24.86
A
ATOM
6542
C
LYS
A
198
9.201
β2.391
42.960
1.00
23.13
A
ATOM
6543
O
LYS
A
198
9.917
β1.393
42.909
1.00
23.17
A
ATOM
6544
N
LEU
A
199
8.706
β2.980
41.876
1.00
23.24
A
ATOM
6545
CA
LEU
A
199
8.989
β2.475
40.537
1.00
23.52
A
ATOM
6546
CB
LEU
A
199
9.571
β3.588
39.652
1.00
23.79
A
ATOM
6547
CG
LEU
A
199
10.941
β4.180
40.010
1.00
24.11
A
ATOM
6548
CD1
LEU
A
199
11.934
β3.056
40.302
1.00
24.28
A
ATOM
6549
CD2
LEU
A
199
10.810
β5.078
41.220
1.00
24.55
A
ATOM
6550
C
LEU
A
199
7.739
β1.894
39.871
1.00
23.53
A
ATOM
6551
O
LEU
A
199
6.704
β1.767
40.557
1.00
23.60
A
ATOM
6552
OXT
LEU
A
199
7.807
β1.566
38.669
1.00
23.55
A
ATOM
6688
N1
GSH
H
200
8.305
β2.844
24.998
1.00
20.97
H
ATOM
6689
CA1
GSH
H
200
6.911
β3.081
25.371
1.00
20.94
H
ATOM
6690
C1
GSH
H
200
6.240
β1.805
25.930
1.00
20.69
H
ATOM
6691
O11
GSH
H
200
6.937
β0.824
26.213
1.00
20.48
H
ATOM
6692
O12
GSH
H
200
4.943
β1.894
26.178
1.00
20.60
H
ATOM
6693
CB1
GSH
H
200
6.878
β4.158
26.465
1.00
21.02
H
ATOM
6694
CG1
GSH
H
200
7.003
β5.588
25.927
1.00
21.34
H
ATOM
6695
CD1
GSH
H
200
7.105
β6.535
27.153
1.00
21.26
H
ATOM
6696
OE1
GSH
H
200
7.995
β7.376
27.180
1.00
21.54
H
ATOM
6697
N2
GSH
H
200
6.151
β6.418
28.106
1.00
21.27
H
ATOM
6698
CA2
GSH
H
200
6.171
β7.317
29.280
1.00
21.32
H
ATOM
6699
C2
GSH
H
200
5.234
β8.508
29.053
1.00
21.45
H
ATOM
6700
O2
GSH
H
200
4.092
β8.371
28.603
1.00
21.33
H
ATOM
6701
CB2
GSH
H
200
5.676
β6.608
30.562
1.00
21.16
H
ATOM
6702
SG2
GSH
H
200
6.895
β5.457
31.266
1.00
20.43
H
ATOM
6703
N3
GSH
H
200
5.687
β9.697
29.521
1.00
21.62
H
ATOM
6704
CA3
GSH
H
200
4.848
β10.902
29.598
1.00
21.77
H
ATOM
6705
C3
GSH
H
200
5.235
β11.857
28.486
1.00
22.03
H
ATOM
6706
O31
GSH
H
200
4.505
β12.857
28.339
1.00
22.01
H
ATOM
6707
O32
GSH
H
200
6.217
β11.556
27.749
1.00
22.31
H
ATOM
6708
C1
U46
X
201
10.418
β9.029
32.023
1.00
34.62
X
ATOM
6709
C2
U46
X
201
9.663
β10.080
32.823
1.00
34.77
X
ATOM
6710
C3
U46
X
201
9.043
β9.215
33.968
1.00
34.58
X
ATOM
6711
C4
U46
X
201
8.603
β7.944
33.186
1.00
34.52
X
ATOM
6712
C5
U46
X
201
9.105
β8.297
31.751
1.00
34.55
X
ATOM
6713
O6
U46
X
201
8.305
β9.318
31.150
1.00
34.69
X
ATOM
6714
C7
U46
X
201
8.626
β10.560
31.780
1.00
34.71
X
ATOM
6715
C14
U46
X
201
9.215
β6.627
33.663
1.00
33.95
X
ATOM
6716
C16
U46
X
201
8.636
β5.646
34.388
1.00
33.42
X
ATOM
6717
C18
U46
X
201
9.270
β4.351
34.859
1.00
33.17
X
ATOM
6718
C20
U46
X
201
9.952
β3.549
33.738
1.00
33.13
X
ATOM
6719
C21
U46
X
201
10.163
β2.068
34.122
1.00
33.29
X
ATOM
6720
C24
U46
X
201
10.959
β1.283
33.062
1.00
33.44
X
ATOM
6721
C27
U46
X
201
10.626
0.219
33.069
1.00
33.39
X
ATOM
6722
C30
U46
X
201
10.896
0.871
31.709
1.00
33.48
X
ATOM
6723
O36
U46
X
201
10.227
β4.658
35.841
1.00
33.24
X
ATOM
6724
C39
U46
X
201
7.877
β9.902
34.751
1.00
34.95
X
ATOM
6725
C41
U46
X
201
8.032
β9.785
36.257
1.00
35.34
X
ATOM
6726
C44
U46
X
201
8.610
β10.654
37.130
1.00
35.62
X
ATOM
6727
C46
U46
X
201
9.261
β11.994
36.823
1.00
35.69
X
ATOM
6728
C48
U46
X
201
10.726
β12.086
37.288
1.00
35.70
X
ATOM
6729
C51
U46
X
201
11.026
β13.433
37.990
1.00
35.67
X
ATOM
6730
C54
U46
X
201
12.522
β13.820
37.936
1.00
35.71
X
ATOM
6731
O57
U46
X
201
12.742
β14.998
38.563
1.00
35.58
X
ATOM
6732
O58
U46
X
201
13.394
β13.172
37.412
1.00
35.68
X
ATOM
6734
CA + 2
CA2
M
902
12.234
1.221
22.856
1.00
26.18
M
ATOM
6797
OH2
WAT
S
66
8.810
β7.551
20.104
1.00
14.22
S
ATOM
6798
OH2
WAT
S
67
10.805
β8.913
21.442
1.00
18.79
S
ATOM
6799
OH2
WAT
S
68
7.756
β6.308
22.319
1.00
11.88
S
ATOM
6800
OH2
WAT
S
69
5.816
β8.813
20.585
1.00
16.62
S
ATOM
6801
OH2
WAT
S
70
5.092
β6.137
21.429
1.00
8.34
S
ATOM
6802
OH2
WAT
S
71
5.256
β11.109
19.213
1.00
14.67
S
ATOM
6803
OH2
WAT
S
72
3.023
β5.015
22.562
1.00
5.39
S
ATOM
6804
OH2
WAT
S
73
0.826
β6.659
23.058
1.00
10.24
S
ATOM
6805
OH2
WAT
S
74
2.776
β3.513
24.834
1.00
13.89
S
ATOM
6806
OH2
WAT
S
75
11.519
β4.838
25.573
1.00
37.60
S
ATOM
6807
OH2
WAT
S
76
8.072
β9.994
27.106
1.00
23.21
S
ATOM
6808
OH2
WAT
S
77
17.600
β2.336
25.194
1.00
29.44
S
ATOM
6955
OH2
WAT
S
228
β2.665
β1.375
34.872
1.00
12.13
S
ATOM
6956
OH2
WAT
S
229
0.635
β8.538
38.751
1.00
19.36
S
ATOM
6957
OH2
WAT
S
230
9.165
β7.382
41.775
1.00
33.05
S
ATOM
6958
OH2
WAT
S
231
1.469
2.057
40.259
1.00
10.55
S
ATOM
6959
OH2
WAT
S
232
2.424
β0.150
41.673
1.00
7.92
S
ATOM
6960
OH2
WAT
S
233
4.681
1.576
43.702
1.00
20.75
S
ATOM
6961
OH2
WAT
S
234
9.069
3.394
38.480
1.00
10.13
S
ATOM
6962
OH2
WAT
S
235
8.873
1.530
36.291
1.00
19.33
S
ATOM
6963
OH2
WAT
S
236
9.962
β0.719
37.350
1.00
9.21
S
ATOM
6964
OH2
WAT
S
237
6.538
3.283
32.602
1.00
4.33
S
ATOM
6966
OH2
WAT
S
239
6.866
β5.224
41.878
1.00
15.47
S
ATOM
7098
OH2
WAT
S
376
β2.658
β5.119
20.477
1.00
32.13
S
ATOM
7100
OH2
WAT
S
378
9.041
5.776
21.830
1.00
29.33
S
ATOM
7101
OH2
WAT
S
379
16.468
β6.279
25.400
1.00
37.77
S
ATOM
7102
OH2
WAT
S
380
11.532
β7.763
23.742
1.00
26.56
S
ATOM
7103
OH2
WAT
S
381
20.121
β7.464
24.596
1.00
31.37
S
ATOM
7206
OH2
WAT
S
487
β6.959
β2.973
28.857
1.00
26.99
S
ATOM
7220
OH2
WAT
S
502
19.741
β12.637
30.102
1.00
30.06
S
ATOM
7228
OH2
WAT
S
511
10.932
3.058
22.095
1.00
23.73
S
ATOM
7252
OH2
WAT
S
537
14.068
2.624
22.159
1.00
17.19
S
ATOM
7253
OH2
WAT
S
538
10.354
β0.297
22.259
1.00
23.05
S
ATOM
7254
OH2
WAT
S
539
14.359
0.199
23.830
1.00
17.88
S
ATOM
7255
OH2
WAT
S
540
13.565
β1.416
21.690
1.00
21.98
S
ATOM
7256
OH2
WAT
S
541
14.359
β2.488
23.994
1.00
24.68
S
ATOM
7257
OH2
WAT
S
542
6.700
1.457
23.387
1.00
7.45
S
ATOM
7260
OH2
WAT
S
545
6.810
4.437
20.115
1.00
9.33
S
ATOM
7262
OH2
WAT
S
548
7.372
2.188
29.676
1.00
13.81
S
ATOM
7263
OH2
WAT
S
551
12.593
1.210
20.664
1.00
23.28
S
ATOM
7279
OH2
WAT
S
568
9.152
β7.664
24.541
1.00
28.73
S
ATOM
7330
OH2
WAT
S
621
β0.052
β8.417
43.049
1.00
41.72
S
ATOM
7331
OH2
WAT
S
622
4.610
β6.488
42.101
1.00
39.75
S
ATOM
7334
OH2
WAT
S
625
β5.505
β11.363
37.210
1.00
32.13
S
ATOM
7365
OH2
WAT
S
659
12.799
β12.693
21.817
1.00
29.74
S
ATOM
7419
OH2
WAT
S
719
3.738
β8.441
39.590
1.00
44.76
S
ATOM
7420
OH2
WAT
S
720
β3.644
β7.487
40.846
1.00
28.21
S
ATOM
7421
OH2
WAT
S
721
9.250
0.354
24.552
1.00
31.35
S
ATOM
7469
OH2
WAT
S
779
13.344
β12.993
24.338
1.00
33.74
S
ATOM
7478
OH2
WAT
S
797
9.999
β4.902
29.944
1.00
42.20
S
TABLE 4
Three-dimensional structural coordinate of the complex of
human hematopoietic PGDS (SEQ ID NO: 1) with magnesium,
glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-
methanoepoxyprostaglandine F2Ξ±(U46)
ATOM
4966
N
TYR
A
8
52.373
40.696
69.223
1.00
5.08
A
ATOM
4967
CA
TYR
A
8
50.981
40.835
69.625
1.00
5.19
A
ATOM
4968
CB
TYR
A
8
50.387
42.136
69.066
1.00
5.85
A
ATOM
4969
CG
TYR
A
8
49.055
42.515
69.678
1.00
5.32
A
ATOM
4970
CD1
TYR
A
8
48.943
42.758
71.047
1.00
5.34
A
ATOM
4971
CE1
TYR
A
8
47.727
43.124
71.619
1.00
5.53
A
ATOM
4972
CD2
TYR
A
8
47.908
42.646
68.889
1.00
5.77
A
ATOM
4973
CE2
TYR
A
8
46.685
43.014
69.451
1.00
5.46
A
ATOM
4974
CZ
TYR
A
8
46.604
43.251
70.815
1.00
5.16
A
ATOM
4975
OH
TYR
A
8
45.399
43.630
71.365
1.00
5.90
A
ATOM
4976
C
TYR
A
8
50.221
39.643
69.062
1.00
5.81
A
ATOM
4977
O
TYR
A
8
50.803
38.783
68.405
1.00
6.16
A
ATOM
4978
N
PHE
A
9
48.928
39.581
69.347
1.00
6.65
A
ATOM
4979
CA
PHE
A
9
48.090
38.518
68.812
1.00
7.22
A
ATOM
4980
CB
PHE
A
9
46.752
38.461
69.556
1.00
10.27
A
ATOM
4981
CG
PHE
A
9
46.868
38.040
70.993
1.00
10.70
A
ATOM
4982
CD1
PHE
A
9
46.584
38.935
72.021
1.00
13.85
A
ATOM
4983
CD2
PHE
A
9
47.254
36.744
71.320
1.00
12.21
A
ATOM
4984
CE1
PHE
A
9
46.683
38.540
73.355
1.00
15.04
A
ATOM
4985
CE2
PHE
A
9
47.356
36.343
72.650
1.00
13.46
A
ATOM
4986
CZ
PHE
A
9
47.070
37.242
73.668
1.00
14.40
A
ATOM
4987
C
PHE
A
9
47.811
38.860
67.350
1.00
6.45
A
ATOM
4988
O
PHE
A
9
48.173
39.943
66.873
1.00
6.51
A
ATOM
4989
N
ASN
A
10
47.178
37.938
66.632
1.00
7.20
A
ATOM
4990
CA
ASN
A
10
46.822
38.209
65.248
1.00
7.50
A
ATOM
4991
CB
ASN
A
10
46.676
36.915
64.445
1.00
8.81
A
ATOM
4992
CG
ASN
A
10
46.265
37.172
63.010
1.00
10.65
A
ATOM
4993
OD1
ASN
A
10
46.628
38.191
62.423
1.00
9.77
A
ATOM
4994
ND2
ASN
A
10
45.515
36.240
62.430
1.00
12.72
A
ATOM
4995
C
ASN
A
10
45.489
38.952
65.305
1.00
7.31
A
ATOM
4996
O
ASN
A
10
44.425
38.386
65.058
1.00
7.42
A
ATOM
4997
N
MET
A
11
45.573
40.228
65.668
1.00
6.93
A
ATOM
4998
CA
MET
A
11
44.424
41.120
65.791
1.00
6.61
A
ATOM
4999
CB
MET
A
11
43.816
41.082
67.202
1.00
9.76
A
ATOM
5000
CG
MET
A
11
43.251
39.768
67.703
1.00
12.58
A
ATOM
5001
SD
MET
A
11
42.429
40.034
69.312
1.00
16.46
A
ATOM
5002
CE
MET
A
11
43.822
40.416
70.355
1.00
18.60
A
ATOM
5003
C
MET
A
11
44.958
42.529
65.612
1.00
4.89
A
ATOM
5004
O
MET
A
11
46.165
42.765
65.730
1.00
5.10
A
ATOM
5005
N
ARG
A
12
44.065
43.471
65.333
1.00
4.88
A
ATOM
5006
CA
ARG
A
12
44.481
44.863
65.248
1.00
4.58
A
ATOM
5007
CB
ARG
A
12
43.377
45.722
64.630
1.00
4.90
A
ATOM
5008
CG
ARG
A
12
43.101
45.396
63.166
1.00
4.93
A
ATOM
5009
CD
ARG
A
12
42.125
46.404
62.550
1.00
5.92
A
ATOM
5010
NE
ARG
A
12
40.874
46.486
63.301
1.00
5.59
A
ATOM
5011
CZ
ARG
A
12
39.925
45.558
63.273
1.00
6.68
A
ATOM
5012
NH1
ARG
A
12
40.073
44.477
62.519
1.00
6.84
A
ATOM
5013
NH2
ARG
A
12
38.841
45.699
64.025
1.00
7.34
A
ATOM
5014
C
ARG
A
12
44.716
45.251
66.711
1.00
4.87
A
ATOM
5015
O
ARG
A
12
45.835
45.568
67.112
1.00
5.24
A
ATOM
5016
N
GLY
A
13
43.647
45.193
67.500
1.00
5.06
A
ATOM
5017
CA
GLY
A
13
43.722
45.495
68.916
1.00
4.83
A
ATOM
5018
C
GLY
A
13
44.620
46.641
69.327
1.00
4.65
A
ATOM
5019
O
GLY
A
13
44.611
47.717
68.718
1.00
5.04
A
ATOM
5020
N
ARG
A
14
45.404
46.397
70.373
1.00
4.18
A
ATOM
5021
CA
ARG
A
14
46.305
47.398
70.929
1.00
5.36
A
ATOM
5022
CB
ARG
A
14
46.573
47.085
72.401
1.00
5.09
A
ATOM
5023
CG
ARG
A
14
45.315
47.228
73.252
1.00
5.96
A
ATOM
5024
CD
ARG
A
14
45.594
46.965
74.727
1.00
8.03
A
ATOM
5025
NE
ARG
A
14
44.524
47.502
75.570
1.00
10.77
A
ATOM
5026
CZ
ARG
A
14
43.670
46.772
76.281
1.00
12.04
A
ATOM
5027
NH1
ARG
A
14
43.742
45.449
76.268
1.00
13.88
A
ATOM
5028
NH2
ARG
A
14
42.740
47.372
77.011
1.00
15.99
A
ATOM
5029
C
ARG
A
14
47.618
47.571
70.188
1.00
4.92
A
ATOM
5030
O
ARG
A
14
48.394
48.465
70.509
1.00
6.47
A
ATOM
5031
N
ALA
A
15
47.878
46.728
69.199
1.00
4.71
A
ATOM
5032
CA
ALA
A
15
49.111
46.864
68.439
1.00
4.73
A
ATOM
5033
CB
ALA
A
15
49.617
45.491
68.020
1.00
7.01
A
ATOM
5034
C
ALA
A
15
48.907
47.729
67.203
1.00
4.72
A
ATOM
5035
O
ALA
A
15
49.867
48.277
66.661
1.00
4.50
A
ATOM
5036
N
GLU
A
16
47.656
47.882
66.775
1.00
4.21
A
ATOM
5037
CA
GLU
A
16
47.386
48.606
65.542
1.00
4.17
A
ATOM
5038
CB
GLU
A
16
45.888
48.555
65.220
1.00
4.19
A
ATOM
5039
CG
GLU
A
16
45.564
48.801
63.741
1.00
5.10
A
ATOM
5040
CD
GLU
A
16
46.069
47.700
62.804
1.00
5.24
A
ATOM
5041
OE1
GLU
A
16
46.619
46.682
63.283
1.00
5.72
A
ATOM
5042
OE2
GLU
A
16
45.907
47.864
61.575
1.00
5.89
A
ATOM
5043
C
GLU
A
16
47.904
50.034
65.463
1.00
4.67
A
ATOM
5044
O
GLU
A
16
48.364
50.459
64.404
1.00
4.75
A
ATOM
5045
N
ILE
A
17
47.859
50.776
66.566
1.00
4.26
A
ATOM
5046
CA
ILE
A
17
48.351
52.146
66.529
1.00
4.04
A
ATOM
5047
CB
ILE
A
17
48.092
52.876
67.889
1.00
5.08
A
ATOM
5048
CG2
ILE
A
17
48.797
52.165
69.029
1.00
5.12
A
ATOM
5049
CG1
ILE
A
17
48.539
54.337
67.794
1.00
4.72
A
ATOM
5050
CD1
ILE
A
17
47.815
55.138
66.720
1.00
6.77
A
ATOM
5051
C
ILE
A
17
49.841
52.150
66.158
1.00
4.37
A
ATOM
5052
O
ILE
A
17
50.301
53.003
65.394
1.00
5.08
A
ATOM
5242
N
TRP
A
39
50.877
31.481
73.859
1.00
14.53
A
ATOM
5243
CA
TRP
A
39
50.756
32.520
74.879
1.00
13.46
A
ATOM
5244
CB
TRP
A
39
49.282
32.747
75.231
1.00
13.58
A
ATOM
5245
CG
TRP
A
39
49.060
33.765
76.321
1.00
12.94
A
ATOM
5246
CD2
TRP
A
39
49.582
35.102
76.384
1.00
12.06
A
ATOM
5247
CE2
TRP
A
39
49.128
35.671
77.593
1.00
12.15
A
ATOM
5248
CE3
TRP
A
39
50.392
35.874
75.537
1.00
10.40
A
ATOM
5249
CD1
TRP
A
39
48.328
33.591
77.460
1.00
13.75
A
ATOM
5250
NE1
TRP
A
39
48.365
34.728
78.230
1.00
13.97
A
ATOM
5251
CZ2
TRP
A
39
49.454
36.974
77.981
1.00
11.46
A
ATOM
5252
CZ3
TRP
A
39
50.717
37.176
75.926
1.00
10.56
A
ATOM
5253
CH2
TRP
A
39
50.247
37.709
77.137
1.00
10.60
A
ATOM
5254
C
TRP
A
39
51.564
32.262
76.156
1.00
14.42
A
ATOM
5255
O
TRP
A
39
52.316
33.127
76.592
1.00
13.42
A
ATOM
5256
N
PRO
A
40
51.424
31.076
76.774
1.00
13.83
A
ATOM
5257
CD
PRO
A
40
50.509
29.950
76.512
1.00
15.37
A
ATOM
5258
CA
PRO
A
40
52.202
30.843
77.995
1.00
13.84
A
ATOM
5259
CB
PRO
A
40
51.885
29.388
78.329
1.00
14.82
A
ATOM
5260
CG
PRO
A
40
50.467
29.254
77.861
1.00
15.27
A
ATOM
5261
C
PRO
A
40
53.697
31.089
77.809
1.00
14.02
A
ATOM
5262
O
PRO
A
40
54.342
31.712
78.656
1.00
14.68
A
ATOM
5263
N
GLU
A
41
54.245
30.606
76.700
1.00
14.37
A
ATOM
5264
CA
GLU
A
41
55.664
30.784
76.422
1.00
15.32
A
ATOM
5265
CB
GLU
A
41
56.079
29.953
75.205
1.00
18.64
A
ATOM
5266
CG
GLU
A
41
54.940
29.199
74.548
1.00
25.28
A
ATOM
5267
CD
GLU
A
41
55.423
28.170
73.548
1.00
27.49
A
ATOM
5268
OE1
GLU
A
41
56.616
28.201
73.183
1.00
29.60
A
ATOM
5269
OE2
GLU
A
41
54.608
27.334
73.116
1.00
30.19
A
ATOM
5270
C
GLU
A
41
56.005
32.253
76.188
1.00
13.50
A
ATOM
5271
O
GLU
A
41
56.988
32.761
76.723
1.00
15.87
A
ATOM
5272
N
ILE
A
42
55.190
32.931
75.388
1.00
12.31
A
ATOM
5273
CA
ILE
A
42
55.413
34.342
75.095
1.00
12.42
A
ATOM
5274
CB
ILE
A
42
54.407
34.852
74.031
1.00
12.64
A
ATOM
5275
CG2
ILE
A
42
54.485
36.374
73.916
1.00
12.49
A
ATOM
5276
CG1
ILE
A
42
54.697
34.197
72.677
1.00
14.88
A
ATOM
5277
CD1
ILE
A
42
56.018
34.607
72.054
1.00
16.40
A
ATOM
5278
C
ILE
A
42
55.276
35.196
76.358
1.00
10.62
A
ATOM
5279
O
ILE
A
42
56.111
36.063
76.625
1.00
11.25
A
ATOM
5280
N
LYS
A
43
54.228
34.941
77.131
1.00
11.00
A
ATOM
5281
CA
LYS
A
43
53.969
35.697
78.351
1.00
10.64
A
ATOM
5282
CB
LYS
A
43
52.722
35.144
79.052
1.00
9.83
A
ATOM
5283
CG
LYS
A
43
52.292
35.936
80.279
1.00
10.83
A
ATOM
5284
CD
LYS
A
43
51.053
35.326
80.910
1.00
12.63
A
ATOM
5285
CE
LYS
A
43
50.652
36.051
82.183
1.00
14.51
A
ATOM
5286
NZ
LYS
A
43
49.477
35.397
82.820
1.00
14.93
A
ATOM
5287
C
LYS
A
43
55.143
35.703
79.323
1.00
12.13
A
ATOM
5288
O
LYS
A
43
55.384
36.699
80.005
1.00
12.18
A
ATOM
5328
N
GLY
A
49
53.610
40.833
81.753
1.00
7.16
A
ATOM
5329
CA
GLY
A
49
52.668
39.832
81.287
1.00
8.61
A
ATOM
5330
C
GLY
A
49
51.654
40.290
80.260
1.00
6.93
A
ATOM
5331
O
GLY
A
49
50.653
39.608
80.038
1.00
7.98
A
ATOM
5332
N
LYS
A
50
51.907
41.429
79.619
1.00
6.55
A
ATOM
5333
CA
LYS
A
50
50.976
41.949
78.625
1.00
6.43
A
ATOM
5334
CB
LYS
A
50
50.305
43.240
79.120
1.00
7.04
A
ATOM
5335
CG
LYS
A
50
49.749
43.196
80.530
1.00
9.59
A
ATOM
5336
CD
LYS
A
50
48.616
42.198
80.672
1.00
11.11
A
ATOM
5337
CE
LYS
A
50
48.089
42.190
82.097
1.00
15.13
A
ATOM
5338
NZ
LYS
A
50
49.205
42.086
83.079
1.00
17.69
A
ATOM
5339
C
LYS
A
50
51.641
42.272
77.300
1.00
5.28
A
ATOM
5340
O
LYS
A
50
52.846
42.538
77.232
1.00
5.40
A
ATOM
5341
N
ILE
A
51
50.837
42.241
76.247
1.00
4.98
A
ATOM
5342
CA
ILE
A
51
51.300
42.612
74.923
1.00
5.31
A
ATOM
5343
CB
ILE
A
51
51.297
41.414
73.929
1.00
6.08
A
ATOM
5344
CG2
ILE
A
51
52.577
40.606
74.121
1.00
7.61
A
ATOM
5345
CG1
ILE
A
51
50.044
40.552
74.104
1.00
7.83
A
ATOM
5346
CD1
ILE
A
51
49.971
39.380
73.132
1.00
11.35
A
ATOM
5347
C
ILE
A
51
50.350
43.716
74.449
1.00
4.83
A
ATOM
5348
O
ILE
A
51
49.228
43.847
74.929
1.00
5.85
A
ATOM
5349
N
PRO
A
52
50.778
44.515
73.461
1.00
4.61
A
ATOM
5350
CD
PRO
A
52
50.013
45.710
73.057
1.00
4.91
A
ATOM
5351
CA
PRO
A
52
52.047
44.434
72.746
1.00
4.74
A
ATOM
5352
CB
PRO
A
52
51.803
45.352
71.556
1.00
5.22
A
ATOM
5353
CG
PRO
A
52
51.008
46.472
72.190
1.00
6.07
A
ATOM
5354
C
PRO
A
52
53.327
44.841
73.456
1.00
5.16
A
ATOM
5355
O
PRO
A
52
53.326
45.548
74.469
1.00
4.84
A
ATOM
5356
N
ILE
A
53
54.423
44.329
72.909
1.00
4.77
A
ATOM
5357
CA
ILE
A
53
55.747
44.742
73.323
1.00
4.63
A
ATOM
5358
CB
ILE
A
53
56.576
43.680
74.116
1.00
5.58
A
ATOM
5359
CG2
ILE
A
53
55.986
43.498
75.498
1.00
6.57
A
ATOM
5360
CG1
ILE
A
53
56.711
42.376
73.332
1.00
6.10
A
ATOM
5361
CD1
ILE
A
53
57.853
41.501
73.831
1.00
8.86
A
ATOM
5362
C
ILE
A
53
56.439
45.024
71.998
1.00
4.92
A
ATOM
5363
O
ILE
A
53
56.056
44.484
70.951
1.00
4.78
A
ATOM
5423
N
HIS
A
62
57.230
48.257
76.387
1.00
5.48
A
ATOM
5424
CA
HIS
A
62
55.869
47.762
76.529
1.00
5.13
A
ATOM
5425
CB
HIS
A
62
55.742
46.832
77.744
1.00
5.58
A
ATOM
5426
CG
HIS
A
62
55.930
47.514
79.060
1.00
4.58
A
ATOM
5427
CD2
HIS
A
62
57.037
48.000
79.664
1.00
5.33
A
ATOM
5428
ND1
HIS
A
62
54.877
47.778
79.911
1.00
5.59
A
ATOM
5429
CE1
HIS
A
62
55.333
48.400
80.982
1.00
5.03
A
ATOM
5430
NE2
HIS
A
62
56.639
48.549
80.860
1.00
6.03
A
ATOM
5431
C
HIS
A
62
54.925
48.962
76.626
1.00
4.66
A
ATOM
5432
O
HIS
A
62
55.386
50.105
76.654
1.00
5.51
A
ATOM
5433
N
GLN
A
63
53.619
48.684
76.647
1.00
4.29
A
ATOM
5434
CA
GLN
A
63
52.542
49.684
76.704
1.00
4.47
A
ATOM
5435
CB
GLN
A
63
52.799
50.722
77.803
1.00
5.14
A
ATOM
5436
CG
GLN
A
63
52.408
50.230
79.196
1.00
5.62
A
ATOM
5437
CD
GLN
A
63
50.906
50.052
79.366
1.00
5.35
A
ATOM
5438
OE1
GLN
A
63
50.112
50.483
78.523
1.00
4.91
A
ATOM
5439
NE2
GLN
A
63
50.508
49.434
80.474
1.00
5.54
A
ATOM
5440
C
GLN
A
63
52.378
50.337
75.335
1.00
4.53
A
ATOM
5441
O
GLN
A
63
53.197
51.150
74.908
1.00
4.75
A
ATOM
5442
N
SER
A
64
51.298
49.970
74.652
1.00
4.47
A
ATOM
5443
CA
SER
A
64
51.049
50.446
73.299
1.00
5.16
A
ATOM
5444
CB
SER
A
64
49.693
49.935
72.796
1.00
4.88
A
ATOM
5445
OG
SER
A
64
48.605
50.551
73.460
1.00
5.68
A
ATOM
5446
C
SER
A
64
51.149
51.942
73.054
1.00
4.97
A
ATOM
5447
O
SER
A
64
51.742
52.366
72.062
1.00
5.10
A
ATOM
5448
N
LEU
A
65
50.583
52.749
73.943
1.00
4.29
A
ATOM
5449
CA
LEU
A
65
50.616
54.189
73.744
1.00
4.24
A
ATOM
5450
CB
LEU
A
65
49.468
54.843
74.514
1.00
5.94
A
ATOM
5451
CG
LEU
A
65
48.110
54.218
74.171
1.00
6.96
A
ATOM
5452
CD1
LEU
A
65
47.017
54.953
74.937
1.00
9.08
A
ATOM
5453
CD2
LEU
A
65
47.857
54.274
72.666
1.00
8.54
A
ATOM
5454
C
LEU
A
65
51.962
54.802
74.114
1.00
4.91
A
ATOM
5455
O
LEU
A
65
52.360
55.817
73.544
1.00
5.28
A
ATOM
5662
N
ASP
A
93
44.344
59.210
75.556
1.00
4.56
A
ATOM
5663
CA
ASP
A
93
43.975
58.590
76.829
1.00
4.81
A
ATOM
5664
CB
ASP
A
93
44.674
59.281
78.008
1.00
5.82
A
ATOM
5665
CG
ASP
A
93
46.052
58.688
78.299
1.00
6.27
A
ATOM
5666
OD1
ASP
A
93
46.654
59.050
79.336
1.00
8.17
A
ATOM
5667
OD2
ASP
A
93
46.534
57.858
77.497
1.00
6.94
A
ATOM
5668
C
ASP
A
93
42.455
58.581
77.031
1.00
4.64
A
ATOM
5669
O
ASP
A
93
41.914
57.667
77.647
1.00
5.45
A
ATOM
5670
N
THR
A
94
41.760
59.589
76.513
1.00
4.84
A
ATOM
5671
CA
THR
A
94
40.307
59.616
76.642
1.00
5.76
A
ATOM
5672
CB
THR
A
94
39.745
60.972
76.166
1.00
6.34
A
ATOM
5673
OG1
THR
A
94
40.156
61.992
77.086
1.00
7.42
A
ATOM
5674
CG2
THR
A
94
38.223
60.943
76.110
1.00
8.19
A
ATOM
5675
C
THR
A
94
39.718
58.460
75.825
1.00
6.13
A
ATOM
5676
O
THR
A
94
38.803
57.764
76.276
1.00
6.09
A
ATOM
5677
N
LEU
A
95
40.253
58.247
74.628
1.00
4.62
A
ATOM
5678
CA
LEU
A
95
39.788
57.153
73.785
1.00
5.06
A
ATOM
5679
CB
LEU
A
95
40.426
57.233
72.400
1.00
5.92
A
ATOM
5680
CG
LEU
A
95
39.966
58.395
71.519
1.00
6.51
A
ATOM
5681
CD1
LEU
A
95
40.809
58.448
70.253
1.00
7.81
A
ATOM
5682
CD2
LEU
A
95
38.495
58.215
71.174
1.00
8.77
A
ATOM
5683
C
LEU
A
95
40.143
55.819
74.423
1.00
4.85
A
ATOM
5684
O
LEU
A
95
39.321
54.907
74.480
1.00
5.32
A
ATOM
5685
N
ASP
A
96
41.373
55.711
74.912
1.00
5.08
A
ATOM
5686
CA
ASP
A
96
41.830
54.472
75.524
1.00
4.86
A
ATOM
5687
CB
ASP
A
96
43.328
54.556
75.817
1.00
5.00
A
ATOM
5688
CG
ASP
A
96
43.975
53.191
75.916
1.00
6.28
A
ATOM
5689
OD1
ASP
A
96
43.865
52.415
74.945
1.00
7.24
A
ATOM
5690
OD2
ASP
A
96
44.593
52.896
76.958
1.00
8.87
A
ATOM
5691
C
ASP
A
96
41.056
54.146
76.797
1.00
5.03
A
ATOM
5692
O
ASP
A
96
40.784
52.978
77.082
1.00
5.59
A
ATOM
5693
N
ASP
A
97
40.702
55.173
77.564
1.00
5.23
A
ATOM
5694
CA
ASP
A
97
39.926
54.974
78.784
1.00
5.46
A
ATOM
5695
CB
ASP
A
97
39.585
56.317
79.436
1.00
6.58
A
ATOM
5696
CG
ASP
A
97
40.721
56.890
80.261
1.00
6.62
A
ATOM
5697
OD1
ASP
A
97
40.597
58.061
80.677
1.00
7.17
A
ATOM
5698
OD2
ASP
A
97
41.721
56.185
80.504
1.00
7.79
A
ATOM
5699
C
ASP
A
97
38.621
54.269
78.426
1.00
6.00
A
ATOM
5700
O
ASP
A
97
38.207
53.322
79.100
1.00
6.84
A
ATOM
5701
N
PHE
A
98
37.969
54.732
77.364
1.00
5.70
A
ATOM
5702
CA
PHE
A
98
36.712
54.122
76.964
1.00
5.97
A
ATOM
5703
CB
PHE
A
98
36.013
54.962
75.898
1.00
6.49
A
ATOM
5704
CG
PHE
A
98
34.603
54.532
75.635
1.00
7.36
A
ATOM
5705
CD1
PHE
A
98
33.662
54.547
76.659
1.00
9.72
A
ATOM
5706
CD2
PHE
A
98
34.217
54.088
74.379
1.00
7.45
A
ATOM
5707
CE1
PHE
A
98
32.354
54.123
76.434
1.00
10.12
A
ATOM
5708
CE2
PHE
A
98
32.911
53.662
74.140
1.00
9.08
A
ATOM
5709
CZ
PHE
A
98
31.979
53.680
75.172
1.00
9.33
A
ATOM
5710
C
PHE
A
98
36.906
52.698
76.452
1.00
6.08
A
ATOM
5711
O
PHE
A
98
36.168
51.789
76.839
1.00
6.41
A
ATOM
5712
N
MET
A
99
37.896
52.490
75.589
1.00
6.17
A
ATOM
5713
CA
MET
A
99
38.146
51.152
75.062
1.00
5.91
A
ATOM
5714
CB
MET
A
99
39.330
51.155
74.091
1.00
7.58
A
ATOM
5715
CG
MET
A
99
39.159
52.043
72.860
1.00
7.35
A
ATOM
5716
SD
MET
A
99
37.673
51.709
71.886
1.00
7.56
A
ATOM
5717
CE
MET
A
99
38.136
50.177
71.036
1.00
9.56
A
ATOM
5718
C
MET
A
99
38.439
50.178
76.198
1.00
6.10
A
ATOM
5719
O
MET
A
99
38.060
49.005
76.139
1.00
7.35
A
ATOM
5720
N
SER
A
100
39.108
50.671
77.236
1.00
6.09
A
ATOM
5721
CA
SER
A
100
39.465
49.839
78.382
1.00
8.79
A
ATOM
5722
CB
SER
A
100
40.533
50.546
79.220
1.00
9.54
A
ATOM
5723
OG
SER
A
100
41.722
50.717
78.466
1.00
15.41
A
ATOM
5724
C
SER
A
100
38.279
49.449
79.266
1.00
9.77
A
ATOM
5725
O
SER
A
100
38.415
48.591
80.142
1.00
12.78
A
ATOM
5726
N
CYS
A
101
37.123
50.067
79.033
1.00
9.75
A
ATOM
5727
CA
CYS
A
101
35.920
49.764
79.808
1.00
11.59
A
ATOM
5728
CB
CYS
A
101
34.892
50.892
79.680
1.00
12.49
A
ATOM
5729
SG
CYS
A
101
35.263
52.370
80.617
1.00
15.69
A
ATOM
5730
C
CYS
A
101
35.260
48.469
79.351
1.00
10.47
A
ATOM
5731
O
CYS
A
101
34.497
47.857
80.100
1.00
12.82
A
ATOM
5732
N
PHE
A
102
35.542
48.063
78.119
1.00
10.24
A
ATOM
5733
CA
PHE
A
102
34.941
46.855
77.571
1.00
10.36
A
ATOM
5734
CB
PHE
A
102
35.009
46.877
76.045
1.00
10.28
A
ATOM
5735
CG
PHE
A
102
34.151
47.936
75.420
1.00
8.84
A
ATOM
5736
CD1
PHE
A
102
34.567
49.263
75.386
1.00
9.33
A
ATOM
5737
CD2
PHE
A
102
32.910
47.609
74.884
1.00
9.36
A
ATOM
5738
CE1
PHE
A
102
33.756
50.251
74.829
1.00
8.74
A
ATOM
5739
CE2
PHE
A
102
32.092
48.586
74.325
1.00
9.38
A
ATOM
5740
CZ
PHE
A
102
32.516
49.911
74.297
1.00
7.96
A
ATOM
5741
C
PHE
A
102
35.581
45.577
78.097
1.00
11.75
A
ATOM
5742
O
PHE
A
102
36.801
45.487
78.213
1.00
12.38
A
ATOM
5743
N
PRO
A
103
34.755
44.566
78.420
1.00
12.10
A
ATOM
5744
CD
PRO
A
103
33.282
44.633
78.463
1.00
12.55
A
ATOM
5745
CA
PRO
A
103
35.232
43.278
78.937
1.00
13.72
A
ATOM
5746
CB
PRO
A
103
34.005
42.730
79.650
1.00
14.58
A
ATOM
5747
CG
PRO
A
103
32.898
43.194
78.758
1.00
13.49
A
ATOM
5748
C
PRO
A
103
35.709
42.361
77.815
1.00
14.61
A
ATOM
5749
O
PRO
A
103
35.101
41.325
77.544
1.00
15.36
A
ATOM
5750
N
TRP
A
104
36.804
42.744
77.171
1.00
14.45
A
ATOM
5751
CA
TRP
A
104
37.352
41.968
76.068
1.00
15.73
A
ATOM
5752
CB
TRP
A
104
38.617
42.634
75.529
1.00
15.71
A
ATOM
5753
CG
TRP
A
104
38.438
44.071
75.158
1.00
13.26
A
ATOM
5754
CD2
TRP
A
104
37.817
44.572
73.972
1.00
13.03
A
ATOM
5755
CE2
TRP
A
104
37.825
45.981
74.063
1.00
11.27
A
ATOM
5756
CE3
TRP
A
104
37.242
43.965
72.848
1.00
12.96
A
ATOM
5757
CD1
TRP
A
104
38.797
45.163
75.895
1.00
12.87
A
ATOM
5758
NE1
TRP
A
104
38.433
46.315
75.242
1.00
11.57
A
ATOM
5759
CZ2
TRP
A
104
37.288
46.796
73.060
1.00
13.14
A
ATOM
5760
CZ3
TRP
A
104
36.707
44.776
71.853
1.00
13.80
A
ATOM
5761
CH2
TRP
A
104
36.731
46.176
71.970
1.00
14.33
A
ATOM
5762
C
TRP
A
104
37.670
40.516
76.424
1.00
17.38
A
ATOM
5763
O
TRP
A
104
37.534
39.628
75.591
1.00
18.27
A
ATOM
5764
N
ALA
A
105
38.088
40.265
77.658
1.00
18.99
A
ATOM
5765
CA
ALA
A
105
38.443
38.907
78.053
1.00
21.60
A
ATOM
5766
CB
ALA
A
105
39.670
38.942
78.956
1.00
21.34
A
ATOM
5767
C
ALA
A
105
37.330
38.111
78.726
1.00
23.19
A
ATOM
5768
O
ALA
A
105
37.545
36.968
79.130
1.00
23.27
A
ATOM
5769
N
GLU
A
106
36.144
38.700
78.843
1.00
24.01
A
ATOM
5770
CA
GLU
A
106
35.028
38.009
79.480
1.00
25.35
A
ATOM
5771
CB
GLU
A
106
33.773
38.884
79.457
1.00
25.81
A
ATOM
5772
CG
GLU
A
106
32.545
38.207
80.053
1.00
26.97
A
ATOM
5773
CD
GLU
A
106
32.799
37.651
81.443
1.00
27.81
A
ATOM
5774
OE1
GLU
A
106
33.119
38.441
82.356
1.00
28.08
A
ATOM
5775
OE2
GLU
A
106
32.681
36.419
81.620
1.00
28.82
A
ATOM
5776
C
GLU
A
106
34.735
36.666
78.819
1.00
25.88
A
ATOM
5777
O
GLU
A
106
34.530
36.582
77.609
1.00
25.18
A
ATOM
5778
N
LYS
A
107
34.713
35.618
79.637
1.00
27.20
A
ATOM
5779
CA
LYS
A
107
34.462
34.255
79.179
1.00
28.80
A
ATOM
5780
CB
LYS
A
107
34.794
33.252
80.292
1.00
29.93
A
ATOM
5781
CG
LYS
A
107
36.017
33.600
81.132
1.00
31.92
A
ATOM
5782
CD
LYS
A
107
35.769
34.840
81.986
1.00
33.29
A
ATOM
5783
CE
LYS
A
107
36.998
35.235
82.776
1.00
35.16
A
ATOM
5784
NZ
LYS
A
107
36.888
36.631
83.286
1.00
36.27
A
ATOM
5785
C
LYS
A
107
33.000
34.085
78.779
1.00
28.48
A
ATOM
5786
O
LYS
A
107
32.693
33.623
77.681
1.00
29.44
A
ATOM
5787
N
LYS
A
108
32.107
34.456
79.690
1.00
28.29
A
ATOM
5788
CA
LYS
A
108
30.671
34.350
79.462
1.00
28.16
A
ATOM
5789
CB
LYS
A
108
29.920
34.648
80.761
1.00
29.14
A
ATOM
5790
CG
LYS
A
108
30.297
33.723
81.911
1.00
30.38
A
ATOM
5791
CD
LYS
A
108
29.548
34.069
83.188
1.00
32.02
A
ATOM
5792
CE
LYS
A
108
29.946
35.439
83.720
1.00
33.28
A
ATOM
5793
NZ
LYS
A
108
31.394
35.501
84.063
1.00
34.77
A
ATOM
5794
C
LYS
A
108
30.227
35.311
78.364
1.00
27.82
A
ATOM
5795
O
LYS
A
108
30.147
36.521
78.576
1.00
26.75
A
ATOM
5796
N
GLN
A
109
29.932
34.759
77.191
1.00
27.48
A
ATOM
5797
CA
GLN
A
109
29.510
35.559
76.046
1.00
27.67
A
ATOM
5798
CB
GLN
A
109
29.326
34.662
74.820
1.00
29.61
A
ATOM
5799
CG
GLN
A
109
30.615
34.010
74.345
1.00
32.22
A
ATOM
5800
CD
GLN
A
109
31.706
35.024
74.043
1.00
33.48
A
ATOM
5801
OE1
GLN
A
109
31.559
35.869
73.161
1.00
35.21
A
ATOM
5802
NE2
GLN
A
109
32.808
34.943
74.779
1.00
33.63
A
ATOM
5803
C
GLN
A
109
28.238
36.362
76.290
1.00
26.71
A
ATOM
5804
O
GLN
A
109
28.121
37.497
75.833
1.00
25.25
A
ATOM
5805
N
ASP
A
110
27.284
35.774
77.004
1.00
26.14
A
ATOM
5806
CA
ASP
A
110
26.030
36.459
77.293
1.00
25.81
A
ATOM
5807
CB
ASP
A
110
25.071
35.516
78.031
1.00
28.34
A
ATOM
5808
CG
ASP
A
110
25.701
34.879
79.254
1.00
30.43
A
ATOM
5809
OD1
ASP
A
110
25.955
35.597
80.242
1.00
31.82
A
ATOM
5810
OD2
ASP
A
110
25.945
33.654
79.226
1.00
33.72
A
ATOM
5811
C
ASP
A
110
26.275
37.722
78.115
1.00
24.06
A
ATOM
5812
O
ASP
A
110
25.718
38.781
77.823
1.00
23.68
A
ATOM
5813
N
VAL
A
111
27.117
37.610
79.138
1.00
22.43
A
ATOM
5814
CA
VAL
A
111
27.433
38.748
79.994
1.00
20.34
A
ATOM
5815
CB
VAL
A
111
28.257
38.311
81.226
1.00
21.27
A
ATOM
5816
CG1
VAL
A
111
28.620
39.523
82.070
1.00
22.02
A
ATOM
5817
CG2
VAL
A
111
27.464
37.313
82.053
1.00
22.25
A
ATOM
5818
C
VAL
A
111
28.240
39.778
79.215
1.00
18.84
A
ATOM
5819
O
VAL
A
111
28.005
40.980
79.309
1.00
17.77
A
ATOM
5820
N
LYS
A
112
29.195
39.292
78.442
1.00
17.36
A
ATOM
5821
CA
LYS
A
112
30.048
40.154
77.650
1.00
16.73
A
ATOM
5822
CB
LYS
A
112
31.037
39.287
76.919
1.00
17.64
A
ATOM
5823
CG
LYS
A
112
32.075
40.014
76.182
1.00
18.95
A
ATOM
5824
CD
LYS
A
112
32.954
38.942
75.717
1.00
21.64
A
ATOM
5825
CE
LYS
A
112
34.038
39.471
74.948
1.00
22.51
A
ATOM
5826
NZ
LYS
A
112
34.561
38.318
74.176
1.00
25.51
A
ATOM
5827
C
LYS
A
112
29.242
40.977
76.656
1.00
15.52
A
ATOM
5828
O
LYS
A
112
29.410
42.192
76.550
1.00
13.43
A
ATOM
5829
N
GLU
A
113
28.366
40.298
75.925
1.00
14.92
A
ATOM
5830
CA
GLU
A
113
27.520
40.947
74.938
1.00
15.67
A
ATOM
5831
CB
GLU
A
113
26.626
39.904
74.271
1.00
18.01
A
ATOM
5832
CG
GLU
A
113
25.680
40.492
73.263
1.00
23.31
A
ATOM
5833
CD
GLU
A
113
24.799
39.452
72.598
1.00
25.74
A
ATOM
5834
OE1
GLU
A
113
25.338
38.456
72.073
1.00
27.13
A
ATOM
5835
OE2
GLU
A
113
23.565
39.642
72.587
1.00
28.97
A
ATOM
5836
C
GLU
A
113
26.659
42.036
75.575
1.00
14.49
A
ATOM
5837
O
GLU
A
113
26.556
43.148
75.053
1.00
13.30
A
ATOM
5838
N
GLN
A
114
26.046
41.709
76.708
1.00
14.04
A
ATOM
5839
CA
GLN
A
114
25.196
42.657
77.418
1.00
14.13
A
ATOM
5840
CB
GLN
A
114
24.622
42.011
78.685
1.00
15.69
A
ATOM
5841
CG
GLN
A
114
23.799
42.961
79.545
1.00
18.28
A
ATOM
5842
CD
GLN
A
114
22.512
43.407
78.874
1.00
19.74
A
ATOM
5843
OE1
GLN
A
114
21.856
44.344
79.330
1.00
23.56
A
ATOM
5844
NE2
GLN
A
114
22.140
42.733
77.792
1.00
21.05
A
ATOM
5845
C
GLN
A
114
25.966
43.920
77.793
1.00
13.10
A
ATOM
5846
O
GLN
A
114
25.486
45.033
77.583
1.00
12.07
A
ATOM
5847
N
MET
A
115
27.161
43.744
78.347
1.00
12.86
A
ATOM
5848
CA
MET
A
115
27.986
44.876
78.750
1.00
11.47
A
ATOM
5849
CB
MET
A
115
29.219
44.375
79.516
1.00
14.17
A
ATOM
5850
CG
MET
A
115
30.295
45.433
79.785
1.00
19.50
A
ATOM
5851
SD
MET
A
115
31.315
45.040
81.253
1.00
26.29
A
ATOM
5852
CE
MET
A
115
31.200
46.546
82.323
1.00
25.88
A
ATOM
5853
C
MET
A
115
28.398
45.721
77.546
1.00
10.85
A
ATOM
5854
O
MET
A
115
28.364
46.951
77.602
1.00
10.44
A
ATOM
5855
N
PHE
A
116
28.786
45.063
76.458
1.00
10.25
A
ATOM
5856
CA
PHE
A
116
29.172
45.783
75.249
1.00
9.42
A
ATOM
5857
CB
PHE
A
116
29.552
44.810
74.126
1.00
9.27
A
ATOM
5858
CG
PHE
A
116
31.026
44.519
74.038
1.00
11.09
A
ATOM
5859
CD1
PHE
A
116
31.687
43.865
75.070
1.00
10.32
A
ATOM
5860
CD2
PHE
A
116
31.749
44.897
72.912
1.00
12.11
A
ATOM
5861
CE1
PHE
A
116
33.053
43.589
74.985
1.00
12.71
A
ATOM
5862
CE2
PHE
A
116
33.113
44.629
72.814
1.00
11.83
A
ATOM
5863
CZ
PHE
A
116
33.766
43.972
73.853
1.00
11.75
A
ATOM
5864
C
PHE
A
116
28.013
46.652
74.772
1.00
7.94
A
ATOM
5865
O
PHE
A
116
28.193
47.826
74.460
1.00
8.19
A
ATOM
6152
N
TYR
A
152
44.548
57.094
66.166
1.00
5.28
A
ATOM
6153
CA
TYR
A
152
43.884
56.348
67.225
1.00
4.93
A
ATOM
6154
CB
TYR
A
152
44.409
56.744
68.612
1.00
5.14
A
ATOM
6155
CG
TYR
A
152
44.300
55.605
69.611
1.00
5.38
A
ATOM
6156
CD1
TYR
A
152
44.726
54.319
69.273
1.00
6.68
A
ATOM
6157
CE1
TYR
A
152
44.646
53.268
70.177
1.00
6.58
A
ATOM
6158
CD2
TYR
A
152
43.784
55.806
70.888
1.00
4.95
A
ATOM
6159
CE2
TYR
A
152
43.702
54.755
71.804
1.00
4.84
A
ATOM
6160
CZ
TYR
A
152
44.136
53.492
71.439
1.00
5.18
A
ATOM
6161
OH
TYR
A
152
44.081
52.443
72.330
1.00
6.87
A
ATOM
6162
C
TYR
A
152
42.372
56.492
67.156
1.00
5.08
A
ATOM
6163
O
TYR
A
152
41.647
55.557
67.485
1.00
5.51
A
ATOM
6164
N
TRP
A
153
41.884
57.656
66.736
1.00
5.39
A
ATOM
6165
CA
TRP
A
153
40.442
57.818
66.600
1.00
5.76
A
ATOM
6166
CB
TRP
A
153
40.073
59.242
66.171
1.00
5.97
A
ATOM
6167
CG
TRP
A
153
38.665
59.325
65.648
1.00
5.87
A
ATOM
6168
CD2
TRP
A
153
37.471
58.920
66.332
1.00
5.91
A
ATOM
6169
CE2
TRP
A
153
36.396
59.086
65.429
1.00
5.96
A
ATOM
6170
CE3
TRP
A
153
37.207
58.420
67.615
1.00
6.22
A
ATOM
6171
CD1
TRP
A
153
38.274
59.723
64.399
1.00
7.17
A
ATOM
6172
NE1
TRP
A
153
36.912
59.582
64.261
1.00
7.77
A
ATOM
6173
CZ2
TRP
A
153
35.072
58.781
65.772
1.00
6.91
A
ATOM
6174
CZ3
TRP
A
153
35.886
58.116
67.956
1.00
7.15
A
ATOM
6175
CH2
TRP
A
153
34.839
58.294
67.032
1.00
7.76
A
ATOM
6176
C
TRP
A
153
39.930
56.835
65.546
1.00
5.37
A
ATOM
6177
O
TRP
A
153
38.934
56.144
65.756
1.00
5.17
A
ATOM
6178
N
GLU
A
154
40.611
56.772
64.406
1.00
5.96
A
ATOM
6179
CA
GLU
A
154
40.176
55.877
63.343
1.00
5.72
A
ATOM
6180
CB
GLU
A
154
41.009
56.110
62.079
1.00
6.13
A
ATOM
6181
CG
GLU
A
154
40.449
55.429
60.833
1.00
6.44
A
ATOM
6182
CD
GLU
A
154
40.878
53.979
60.703
1.00
6.70
A
ATOM
6183
OE1
GLU
A
154
40.229
53.235
59.938
1.00
8.97
A
ATOM
6184
OE2
GLU
A
154
41.876
53.586
61.345
1.00
8.06
A
ATOM
6185
C
GLU
A
154
40.247
54.414
63.774
1.00
5.12
A
ATOM
6186
O
GLU
A
154
39.355
53.625
63.467
1.00
6.20
A
ATOM
6187
N
ILE
A
155
41.305
54.059
64.497
1.00
5.18
A
ATOM
6188
CA
ILE
A
155
41.489
52.696
64.975
1.00
4.86
A
ATOM
6189
CB
ILE
A
155
42.901
52.549
65.580
1.00
5.47
A
ATOM
6190
CG2
ILE
A
155
42.987
51.319
66.475
1.00
6.67
A
ATOM
6191
CG1
ILE
A
155
43.925
52.501
64.440
1.00
5.20
A
ATOM
6192
CD1
ILE
A
155
45.357
52.705
64.879
1.00
6.49
A
ATOM
6193
C
ILE
A
155
40.413
52.296
65.987
1.00
5.58
A
ATOM
6194
O
ILE
A
155
39.780
51.247
65.851
1.00
5.20
A
ATOM
6195
N
CYS
A
156
40.196
53.136
66.992
1.00
4.65
A
ATOM
6196
CA
CYS
A
156
39.190
52.838
68.007
1.00
5.13
A
ATOM
6197
CB
CYS
A
156
39.216
53.888
69.121
1.00
5.71
A
ATOM
6198
SG
CYS
A
156
40.667
53.829
70.192
1.00
6.49
A
ATOM
6199
C
CYS
A
156
37.789
52.779
67.420
1.00
5.66
A
ATOM
6200
O
CYS
A
156
37.026
51.855
67.710
1.00
6.21
A
ATOM
6201
N
SER
A
157
37.448
53.766
66.594
1.00
6.00
A
ATOM
6202
CA
SER
A
157
36.114
53.797
66.009
1.00
5.99
A
ATOM
6203
CB
SER
A
157
35.843
55.146
65.317
1.00
6.89
A
ATOM
6204
OG
SER
A
157
36.766
55.420
64.282
1.00
6.66
A
ATOM
6205
C
SER
A
157
35.868
52.633
65.053
1.00
6.25
A
ATOM
6206
O
SER
A
157
34.746
52.146
64.952
1.00
6.68
A
ATOM
6207
N
THR
A
158
36.902
52.170
64.358
1.00
6.04
A
ATOM
6208
CA
THR
A
158
36.717
51.043
63.452
1.00
6.77
A
ATOM
6209
CB
THR
A
158
38.027
50.693
62.720
1.00
7.66
A
ATOM
6210
OG1
THR
A
158
38.194
51.589
61.617
1.00
8.90
A
ATOM
6211
CG2
THR
A
158
38.004
49.253
62.214
1.00
8.99
A
ATOM
6212
C
THR
A
158
36.219
49.827
64.225
1.00
7.46
A
ATOM
6213
O
THR
A
158
35.299
49.137
63.792
1.00
7.44
A
ATOM
6214
N
THR
A
159
36.813
49.572
65.380
1.00
6.82
A
ATOM
6215
CA
THR
A
159
36.400
48.428
66.174
1.00
8.47
A
ATOM
6216
CB
THR
A
159
37.480
48.070
67.201
1.00
8.32
A
ATOM
6217
OG1
THR
A
159
38.641
47.615
66.494
1.00
9.56
A
ATOM
6218
CG2
THR
A
159
37.005
46.971
68.140
1.00
8.90
A
ATOM
6219
C
THR
A
159
35.049
48.651
66.849
1.00
7.49
A
ATOM
6220
O
THR
A
159
34.222
47.740
66.900
1.00
8.33
A
ATOM
6221
N
LEU
A
160
34.804
49.857
67.354
1.00
6.78
A
ATOM
6222
CA
LEU
A
160
33.519
50.125
67.988
1.00
6.38
A
ATOM
6223
CB
LEU
A
160
33.498
51.531
68.588
1.00
6.84
A
ATOM
6224
CG
LEU
A
160
34.480
51.773
69.736
1.00
8.63
A
ATOM
6225
CD1
LEU
A
160
34.360
53.209
70.217
1.00
11.20
A
ATOM
6226
CD2
LEU
A
160
34.194
50.799
70.871
1.00
11.27
A
ATOM
6227
C
LEU
A
160
32.384
49.979
66.974
1.00
7.24
A
ATOM
6228
O
LEU
A
160
31.300
49.503
67.311
1.00
7.48
A
ATOM
6229
N
LEU
A
161
32.642
50.383
65.733
1.00
6.66
A
ATOM
6230
CA
LEU
A
161
31.641
50.297
64.673
1.00
8.42
A
ATOM
6231
CB
LEU
A
161
32.156
50.972
63.403
1.00
9.08
A
ATOM
6232
CG
LEU
A
161
32.054
52.499
63.404
1.00
8.17
A
ATOM
6233
CD1
LEU
A
161
32.903
53.074
62.283
1.00
9.90
A
ATOM
6234
CD2
LEU
A
161
30.594
52.915
63.251
1.00
9.54
A
ATOM
6235
C
LEU
A
161
31.232
48.862
64.366
1.00
8.60
A
ATOM
6236
O
LEU
A
161
30.132
48.619
63.874
1.00
9.07
A
ATOM
6237
N
VAL
A
162
32.116
47.914
64.652
1.00
8.54
A
ATOM
6238
CA
VAL
A
162
31.806
46.511
64.421
1.00
10.19
A
ATOM
6239
CB
VAL
A
162
33.025
45.605
64.724
1.00
9.33
A
ATOM
6240
CG1
VAL
A
162
32.617
44.139
64.661
1.00
12.54
A
ATOM
6241
CG2
VAL
A
162
34.147
45.883
63.735
1.00
10.70
A
ATOM
6242
C
VAL
A
162
30.656
46.102
65.337
1.00
10.61
A
ATOM
6243
O
VAL
A
162
29.756
45.367
64.933
1.00
12.29
A
ATOM
6244
N
PHE
A
163
30.685
46.593
66.574
1.00
9.62
A
ATOM
6245
CA
PHE
A
163
29.657
46.250
67.550
1.00
9.97
A
ATOM
6246
CB
PHE
A
163
30.284
46.124
68.940
1.00
10.40
A
ATOM
6247
CG
PHE
A
163
31.388
45.111
69.010
1.00
13.43
A
ATOM
6248
CD1
PHE
A
163
32.699
45.461
68.698
1.00
14.97
A
ATOM
6249
CD2
PHE
A
163
31.112
43.796
69.360
1.00
16.10
A
ATOM
6250
CE1
PHE
A
163
33.718
44.511
68.735
1.00
16.79
A
ATOM
6251
CE2
PHE
A
163
32.118
42.846
69.398
1.00
17.88
A
ATOM
6252
CZ
PHE
A
163
33.428
43.199
69.086
1.00
18.31
A
ATOM
6253
C
PHE
A
163
28.476
47.214
67.605
1.00
9.96
A
ATOM
6254
O
PHE
A
163
27.414
46.865
68.116
1.00
10.98
A
ATOM
6528
N
THR
A
197
41.100
40.642
60.451
1.00
6.55
A
ATOM
6529
CA
THR
A
197
40.708
40.042
61.711
1.00
6.54
A
ATOM
6530
CB
THR
A
197
41.867
40.118
62.727
1.00
7.01
A
ATOM
6531
OG1
THR
A
197
42.283
41.481
62.890
1.00
6.91
A
ATOM
6532
CG2
THR
A
197
43.048
39.300
62.229
1.00
7.77
A
ATOM
6533
C
THR
A
197
39.489
40.776
62.251
1.00
6.16
A
ATOM
6534
O
THR
A
197
39.252
41.929
61.910
1.00
7.50
A
ATOM
6535
N
LYS
A
198
38.708
40.110
63.091
1.00
7.12
A
ATOM
6536
CA
LYS
A
198
37.522
40.742
63.647
1.00
7.25
A
ATOM
6537
CB
LYS
A
198
36.729
39.729
64.481
1.00
9.37
A
ATOM
6538
CG
LYS
A
198
35.536
40.316
65.222
1.00
12.51
A
ATOM
6539
CD
LYS
A
198
34.529
40.978
64.294
1.00
16.24
A
ATOM
6540
CE
LYS
A
198
33.878
39.974
63.358
1.00
16.57
A
ATOM
6541
NZ
LYS
A
198
32.726
40.573
62.615
1.00
16.81
A
ATOM
6542
C
LYS
A
198
37.910
41.945
64.507
1.00
7.23
A
ATOM
6543
O
LYS
A
198
37.377
43.043
64.331
1.00
8.34
A
ATOM
6544
N
LEU
A
199
38.853
41.729
65.419
1.00
7.65
A
ATOM
6545
CA
LEU
A
199
39.316
42.775
66.325
1.00
7.68
A
ATOM
6546
CB
LEU
A
199
39.247
42.283
67.772
1.00
10.39
A
ATOM
6547
CG
LEU
A
199
37.902
41.731
68.242
1.00
12.70
A
ATOM
6548
CD1
LEU
A
199
38.057
41.197
69.652
1.00
15.45
A
ATOM
6549
CD2
LEU
A
199
36.837
42.817
68.182
1.00
14.13
A
ATOM
6550
C
LEU
A
199
40.735
43.235
66.028
1.00
7.07
A
ATOM
6551
OT1
LEU
A
199
41.384
42.659
65.131
1.00
7.11
A
ATOM
6552
OT2
LEU
A
199
41.186
44.168
66.721
1.00
8.05
A
ATOM
6613
N1
GSH
H
200
47.240
49.426
78.365
1.00
5.76
H
ATOM
6614
CA1
GSH
H
200
48.071
48.329
77.882
1.00
6.49
H
ATOM
6615
C1
GSH
H
200
48.552
48.593
76.433
1.00
5.96
H
ATOM
6616
O11
GSH
H
200
47.961
49.446
75.764
1.00
6.16
H
ATOM
6617
O12
GSH
H
200
49.623
47.939
76.023
1.00
5.89
H
ATOM
6618
CB1
GSH
H
200
47.193
47.058
77.940
1.00
7.07
H
ATOM
6619
CG1
GSH
H
200
47.971
45.743
77.668
1.00
7.43
H
ATOM
6620
CD1
GSH
H
200
46.947
44.584
77.671
1.00
7.37
H
ATOM
6621
OE1
GSH
H
200
46.223
44.381
78.652
1.00
7.91
H
ATOM
6622
N2
GSH
H
200
47.074
43.729
76.649
1.00
6.87
H
ATOM
6623
CA2
GSH
H
200
46.310
42.477
76.623
1.00
6.95
H
ATOM
6624
C2
GSH
H
200
47.130
41.349
77.273
1.00
8.08
H
ATOM
6625
O2
GSH
H
200
48.345
41.290
77.178
1.00
8.04
H
ATOM
6626
CB2
GSH
H
200
46.025
42.056
75.164
1.00
7.00
H
ATOM
6627
SG2
GSH
H
200
44.867
43.164
74.287
1.00
8.63
H
ATOM
6628
N3
GSH
H
200
46.473
40.585
78.154
1.00
10.11
H
ATOM
6629
CA3
GSH
H
200
47.063
39.404
78.824
1.00
12.26
H
ATOM
6630
C3
GSH
H
200
46.455
39.280
80.221
1.00
14.36
H
ATOM
6631
O31
GSH
H
200
46.823
38.312
80.902
1.00
17.27
H
ATOM
6632
O32
GSH
H
200
45.621
40.144
80.600
1.00
17.25
H
ATOM
6677
OH2
WAT
S
1
45.932
55.216
78.140
1.00
11.00
S
ATOM
6678
OH2
WAT
S
2
44.001
53.704
79.474
1.00
8.61
S
ATOM
6679
OH2
WAT
S
3
45.044
54.147
82.027
1.00
9.47
S
ATOM
6680
OH2
WAT
S
4
47.066
56.184
80.641
1.00
11.51
S
ATOM
6681
OH2
WAT
S
5
44.400
56.542
80.238
1.00
6.66
S
ATOM
6682
OH2
WAT
S
6
46.942
53.261
80.035
1.00
7.38
S
ATOM
6689
OH2
WAT
S
13
44.802
42.314
61.828
1.00
6.00
S
ATOM
6692
OH2
WAT
S
16
46.602
44.435
61.593
1.00
6.08
S
ATOM
6693
OH2
WAT
S
17
51.844
46.380
76.801
1.00
5.53
S
ATOM
6694
OH2
WAT
S
18
46.016
50.205
68.769
1.00
4.93
S
ATOM
6697
OH2
WAT
S
21
46.289
50.659
71.607
1.00
6.24
S
ATOM
6699
OH2
WAT
S
23
51.226
46.303
81.832
1.00
7.26
S
ATOM
6701
OH2
WAT
S
25
49.891
52.595
76.855
1.00
6.35
S
ATOM
6702
OH2
WAT
S
26
52.165
42.023
65.879
1.00
6.86
S
ATOM
6703
OH2
WAT
S
27
54.167
43.535
79.506
1.00
6.85
S
ATOM
6714
OH2
WAT
S
38
47.233
52.192
77.524
1.00
8.27
S
ATOM
6718
OH2
WAT
S
42
48.563
46.768
84.725
1.00
8.57
S
ATOM
6719
OH2
WAT
S
43
58.660
41.683
70.327
1.00
7.93
S
ATOM
6733
OH2
WAT
S
57
48.526
46.955
81.917
1.00
7.89
S
ATOM
6748
OH2
WAT
S
72
39.916
39.195
66.189
1.00
12.20
S
ATOM
6762
OH2
WAT
S
88
52.225
56.098
78.210
1.00
11.05
S
ATOM
6783
OH2
WAT
S
109
41.879
49.920
62.315
1.00
9.83
S
ATOM
6784
OH2
WAT
S
110
41.843
43.595
60.246
1.00
7.19
S
ATOM
6788
OH2
WAT
S
114
50.291
44.524
83.978
1.00
11.55
S
ATOM
6791
OH2
WAT
S
117
45.204
49.983
75.259
1.00
11.59
S
ATOM
6794
OH2
WAT
S
121
36.093
43.586
61.844
1.00
10.06
S
ATOM
6812
OH2
WAT
S
140
46.502
35.525
67.908
1.00
16.03
S
ATOM
6818
OH2
WAT
S
146
46.548
45.276
81.207
1.00
11.87
S
ATOM
6848
OH2
WAT
S
177
47.305
35.643
80.850
1.00
15.13
S
ATOM
6851
OH2
WAT
S
180
42.393
49.873
82.928
1.00
14.77
S
ATOM
6888
OH2
WAT
S
219
49.260
57.057
77.605
1.00
11.44
S
ATOM
6894
OH2
WAT
S
225
39.600
37.346
63.532
1.00
14.35
S
ATOM
6908
OH2
WAT
S
239
44.676
42.614
80.064
1.00
17.81
S
ATOM
6923
OH2
WAT
S
256
51.755
42.823
85.972
1.00
15.23
S
ATOM
6936
OH2
WAT
S
269
43.744
50.995
80.612
1.00
22.66
S
ATOM
6977
OH2
WAT
S
310
41.854
37.441
65.183
1.00
14.71
S
ATOM
6988
OH2
WAT
S
321
52.715
31.754
68.251
1.00
25.02
S
ATOM
7004
OH2
WAT
S
338
47.955
36.940
60.191
1.00
23.06
S
ATOM
7020
OH2
WAT
S
356
52.697
38.727
84.915
1.00
25.89
S
ATOM
7035
OH2
WAT
S
371
52.695
46.000
79.504
1.00
6.20
S
ATOM
7044
OH2
WAT
S
380
45.939
45.946
85.168
1.00
15.59
S
ATOM
7069
OH2
WAT
S
409
58.139
37.692
70.855
1.00
19.42
S
ATOM
7121
OH2
WAT
S
463
44.454
49.864
78.620
1.00
17.85
S
ATOM
7141
OH2
WAT
S
486
38.783
46.154
59.815
1.00
18.01
S
ATOM
7185
OH2
WAT
S
533
55.398
32.865
68.634
1.00
26.34
S
ATOM
7218
OH2
WAT
S
568
39.362
52.746
81.658
1.00
20.82
S
ATOM
7276
OH2
WAT
S
630
54.033
36.951
83.283
1.00
30.87
S
ATOM
7291
OH2
WAT
S
647
59.120
37.414
73.286
1.00
30.13
S
ATOM
7297
OH2
WAT
S
653
43.339
48.112
81.026
1.00
26.20
S
ATOM
7315
OH2
WAT
S
677
41.879
54.425
82.374
1.00
22.86
S
ATOM
7345
OH2
WAT
S
707
49.594
41.237
85.951
1.00
26.42
S
ATOM
7396
OH2
WAT
S
760
33.326
48.774
82.446
1.00
41.01
S
ATOM
7397
OH2
WAT
S
761
44.428
46.156
82.727
1.00
21.46
S
ATOM
7432
OH2
WAT
S
798
37.760
35.933
64.870
1.00
24.86
S
ATOM
7447
OH2
WAT
S
815
44.586
33.922
63.810
1.00
27.17
S
ATOM
7451
OH2
WAT
S
819
42.590
49.990
76.103
1.00
37.29
S
ATOM
7491
OH2
WAT
S
865
49.313
34.257
64.053
1.00
23.25
S
ATOM
7551
OH2
WAT
S
936
38.403
45.727
86.224
1.00
34.77
S
ATOM
7559
OH2
WAT
S
947
39.267
36.269
81.440
1.00
35.93
S
ATOM
7562
OH2
WAT
S
950
46.311
34.424
83.694
1.00
37.47
S
ATOM
7566
OH2
WAT
S
954
49.354
35.076
61.559
1.00
34.30
S
ATOM
7573
OH2
WAT
S
962
41.074
48.947
64.727
1.00
6.62
S
ATOM
7576
OH2
WAT
S
965
42.360
48.144
66.991
1.00
8.16
S
ATOM
7580
OH2
WAT
S
969
40.070
46.736
70.359
1.00
15.63
S
ATOM
7581
OH2
WAT
S
970
40.472
46.466
67.816
1.00
11.14
S
ATOM
7584
OH2
WAT
S
974
46.488
28.447
69.078
1.00
22.47
S
ATOM
7664
OH2
WAT
S
1104
49.140
39.068
82.273
1.00
19.35
S
ATOM
7673
OH2
WAT
S
1117
49.385
36.341
85.538
1.00
28.59
S
ATOM
7675
OH2
WAT
S
1119
41.071
46.806
79.458
1.00
26.70
S
ATOM
7676
OH2
WAT
S
1120
38.224
37.620
67.988
1.00
32.98
S
ATOM
7678
OH2
WAT
S
1123
41.996
35.058
66.930
1.00
32.93
S
ATOM
7683
OH2
WAT
S
1129
47.152
42.956
85.367
1.00
37.94
S
ATOM
7722
OH2
WAT
S
1180
36.068
36.649
75.341
1.00
43.94
S
ATOM
7732
OH2
WAT
S
1191
42.482
52.407
81.689
1.00
21.38
S
ATOM
7733
OH2
WAT
S
1192
39.535
50.355
82.874
1.00
32.24
S
ATOM
7737
OH2
WAT
S
1196
50.213
38.953
84.774
1.00
27.44
S
ATOM
7843
OH2
WAT
S
1339
35.818
45.711
82.635
1.00
44.01
S
ATOM
7853
OH2
WAT
S
1354
46.962
39.117
87.092
1.00
36.93
S
ATOM
7874
OH2
WAT
S
1383
32.545
41.137
82.654
1.00
33.68
S
ATOM
7884
OH2
WAT
S
1401
45.736
37.693
83.360
1.00
44.69
S
ATOM
7926
OH2
WAT
S
1447
45.667
30.953
67.849
1.00
35.68
S
ATOM
7927
OH2
WAT
S
1448
55.702
38.128
82.442
1.00
36.01
S
ATOM
7948
OH2
WAT
S
1474
44.404
43.677
86.488
1.00
42.40
S
ATOM
7952
OH2
WAT
S
1480
40.448
40.603
87.707
1.00
38.53
S
ATOM
7954
OH2
WAT
S
1482
48.226
42.042
87.524
1.00
41.24
S
ATOM
7996
OH2
WAT
S
1530
41.155
35.723
62.708
1.00
35.51
S
ATOM
8019
OH2
WAT
S
1558
44.128
34.781
68.900
1.00
42.94
S
ATOM
8020
OH2
WAT
S
1559
43.571
35.946
71.823
1.00
42.74
S
ATOM
8127
C1
U46
X
201
41.871
38.419
75.254
1.00
41.44
X
ATOM
8128
C2
U46
X
201
40.838
38.243
74.213
1.00
41.53
X
ATOM
8129
C3
U46
X
201
40.546
39.776
73.818
1.00
41.45
X
ATOM
8130
C4
U46
X
201
42.010
40.338
73.856
1.00
41.07
X
ATOM
8131
C5
U46
X
201
42.792
39.065
74.274
1.00
41.56
X
ATOM
8132
O6
U46
X
201
42.922
38.036
73.307
1.00
41.32
X
ATOM
8133
C7
U46
X
201
41.676
37.405
73.215
1.00
41.76
X
ATOM
8134
C14
U46
X
201
42.399
41.346
74.949
1.00
40.61
X
ATOM
8135
C16
U46
X
201
41.701
42.023
75.922
1.00
40.28
X
ATOM
8136
C18
U46
X
201
42.762
42.478
76.971
1.00
40.54
X
ATOM
8137
C20
U46
X
201
42.973
41.118
77.340
1.00
40.10
X
ATOM
8138
C21
U46
X
201
43.792
40.318
78.232
1.00
39.99
X
ATOM
8139
C24
U46
X
201
43.404
38.935
77.644
1.00
40.60
X
ATOM
8140
C27
U46
X
201
43.941
37.551
78.094
1.00
41.02
X
ATOM
8141
C30
U46
X
201
43.168
36.476
77.301
1.00
41.85
X
ATOM
8142
O36
U46
X
201
42.312
43.249
77.943
1.00
40.95
X
ATOM
8143
C39
U46
X
201
39.913
39.986
72.481
1.00
41.80
X
ATOM
8144
C41
U46
X
201
38.932
38.921
72.298
1.00
42.50
X
ATOM
8145
C44
U46
X
201
37.645
38.825
72.466
1.00
43.42
X
ATOM
8146
C46
U46
X
201
36.596
39.762
72.916
1.00
43.47
X
ATOM
8147
C48
U46
X
201
35.496
39.760
71.872
1.00
44.38
X
ATOM
8148
C51
U46
X
201
34.385
40.531
72.463
1.00
45.27
X
ATOM
8149
C54
U46
X
201
33.109
40.654
71.681
1.00
45.90
X
ATOM
8150
O57
U46
X
201
32.181
41.256
72.479
1.00
46.00
X
ATOM
8151
O58
U46
X
201
32.887
40.235
70.603
1.00
46.55
X
TABLE 5
Three-dimensional structural coordinate of the complex of
human hematopoietic PGDS (SEQ ID NO: 1) with calcium,
glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-
epoxymethanoprostaglandine F2Ξ±(U44)
ATOM
4966
N
TYR
A
8
24.336
32.545
34.593
1.00
23.71
A
ATOM
4967
CA
TYR
A
8
22.908
32.784
34.729
1.00
23.39
A
ATOM
4968
CB
TYR
A
8
22.170
31.441
34.781
1.00
22.82
A
ATOM
4969
CG
TYR
A
8
20.663
31.544
34.721
1.00
22.10
A
ATOM
4970
CD1
TYR
A
8
20.024
32.094
33.606
1.00
21.74
A
ATOM
4971
CE1
TYR
A
8
18.634
32.184
33.541
1.00
21.38
A
ATOM
4972
CD2
TYR
A
8
19.872
31.084
35.777
1.00
21.64
A
ATOM
4973
CE2
TYR
A
8
18.481
31.170
35.723
1.00
21.52
A
ATOM
4974
CZ
TYR
A
8
17.872
31.721
34.602
1.00
21.33
A
ATOM
4975
OH
TYR
A
8
16.504
31.801
34.542
1.00
21.12
A
ATOM
4976
C
TYR
A
8
22.659
33.572
36.016
1.00
23.34
A
ATOM
4977
O
TYR
A
8
23.597
33.866
36.755
1.00
23.65
A
ATOM
4978
N
PHE
A
9
21.402
33.921
36.273
1.00
23.18
A
ATOM
4979
CA
PHE
A
9
21.042
34.657
37.478
1.00
23.08
A
ATOM
4980
CB
PHE
A
9
19.635
35.237
37.348
1.00
23.27
A
ATOM
4981
CG
PHE
A
9
19.527
36.344
36.342
1.00
23.76
A
ATOM
4982
CD1
PHE
A
9
18.642
36.248
35.273
1.00
23.77
A
ATOM
4983
CD2
PHE
A
9
20.298
37.494
36.471
1.00
24.01
A
ATOM
4984
CE1
PHE
A
9
18.524
37.286
34.346
1.00
24.05
A
ATOM
4985
CE2
PHE
A
9
20.190
38.535
35.552
1.00
24.19
A
ATOM
4986
CZ
PHE
A
9
19.300
38.431
34.488
1.00
24.13
A
ATOM
4987
C
PHE
A
9
21.085
33.712
38.666
1.00
22.94
A
ATOM
4988
O
PHE
A
9
21.182
32.497
38.491
1.00
22.79
A
ATOM
4989
N
ASN
A
10
21.014
34.263
39.873
1.00
22.88
A
ATOM
4990
CA
ASN
A
10
21.039
33.427
41.064
1.00
22.79
A
ATOM
4991
CB
ASN
A
10
21.504
34.217
42.288
1.00
22.91
A
ATOM
4992
CG
ASN
A
10
21.505
33.369
43.546
1.00
22.98
A
ATOM
4993
OD1
ASN
A
10
21.877
32.191
43.508
1.00
22.82
A
ATOM
4994
ND2
ASN
A
10
21.091
33.957
44.666
1.00
23.07
A
ATOM
4995
C
ASN
A
10
19.674
32.817
41.345
1.00
22.64
A
ATOM
4996
O
ASN
A
10
18.942
33.272
42.225
1.00
22.44
A
ATOM
4997
N
MET
A
11
19.340
31.785
40.576
1.00
22.50
A
ATOM
4998
CA
MET
A
11
18.080
31.070
40.723
1.00
22.24
A
ATOM
4999
CB
MET
A
11
16.895
31.982
40.360
1.00
23.52
A
ATOM
5000
CG
MET
A
11
17.007
32.727
39.047
1.00
24.37
A
ATOM
5001
SD
MET
A
11
15.802
34.129
38.850
1.00
26.46
A
ATOM
5002
CE
MET
A
11
16.836
35.517
39.396
1.00
25.81
A
ATOM
5003
C
MET
A
11
18.090
29.814
39.857
1.00
21.50
A
ATOM
5004
O
MET
A
11
18.967
29.645
39.006
1.00
21.28
A
ATOM
5005
N
ARG
A
12
17.141
28.916
40.107
1.00
20.53
A
ATOM
5006
CA
ARG
A
12
17.043
27.684
39.339
1.00
19.59
A
ATOM
5007
CB
ARG
A
12
15.934
26.791
39.911
1.00
19.37
A
ATOM
5008
CG
ARG
A
12
16.161
26.371
41.367
1.00
19.34
A
ATOM
5009
CD
ARG
A
12
15.131
25.327
41.823
1.00
18.54
A
ATOM
5010
NE
ARG
A
12
13.767
25.844
41.732
1.00
18.63
A
ATOM
5011
CZ
ARG
A
12
13.276
26.789
42.524
1.00
18.61
A
ATOM
5012
NH1
ARG
A
12
14.038
27.316
43.477
1.00
18.60
A
ATOM
5013
NH2
ARG
A
12
12.033
27.219
42.354
1.00
18.16
A
ATOM
5014
C
ARG
A
12
16.720
28.094
37.909
1.00
19.15
A
ATOM
5015
O
ARG
A
12
17.536
27.922
37.003
1.00
18.76
A
ATOM
5016
N
GLY
A
13
15.531
28.659
37.729
1.00
18.65
A
ATOM
5017
CA
GLY
A
13
15.102
29.119
36.421
1.00
18.28
A
ATOM
5018
C
GLY
A
13
15.414
28.194
35.262
1.00
18.14
A
ATOM
5019
O
GLY
A
13
15.277
26.972
35.366
1.00
17.63
A
ATOM
5020
N
ARG
A
14
15.863
28.793
34.162
1.00
17.96
A
ATOM
5021
CA
ARG
A
14
16.177
28.069
32.933
1.00
18.29
A
ATOM
5022
CB
ARG
A
14
16.047
29.022
31.738
1.00
18.89
A
ATOM
5023
CG
ARG
A
14
14.666
29.644
31.606
1.00
19.92
A
ATOM
5024
CD
ARG
A
14
14.549
30.514
30.365
1.00
21.37
A
ATOM
5025
NE
ARG
A
14
13.164
30.648
29.917
1.00
22.61
A
ATOM
5026
CZ
ARG
A
14
12.361
31.673
30.191
1.00
23.60
A
ATOM
5027
NH1
ARG
A
14
11.110
31.677
29.727
1.00
24.26
A
ATOM
5028
NH2
ARG
A
14
12.799
32.701
30.906
1.00
23.64
A
ATOM
5029
C
ARG
A
14
17.552
27.412
32.912
1.00
18.18
A
ATOM
5030
O
ARG
A
14
17.885
26.703
31.970
1.00
18.06
A
ATOM
5031
N
ALA
A
15
18.355
27.634
33.943
1.00
18.06
A
ATOM
5032
CA
ALA
A
15
19.680
27.027
33.964
1.00
18.18
A
ATOM
5033
CB
ALA
A
15
20.689
27.991
34.579
1.00
18.24
A
ATOM
5034
C
ALA
A
15
19.694
25.710
34.735
1.00
18.01
A
ATOM
5035
O
ALA
A
15
20.576
24.875
34.541
1.00
17.87
A
ATOM
5036
N
GLU
A
16
18.712
25.520
35.607
1.00
18.14
A
ATOM
5037
CA
GLU
A
16
18.671
24.313
36.426
1.00
17.94
A
ATOM
5038
CB
GLU
A
16
17.412
24.314
37.295
1.00
18.23
A
ATOM
5039
CG
GLU
A
16
17.518
23.451
38.545
1.00
18.77
A
ATOM
5040
CD
GLU
A
16
18.639
23.897
39.478
1.00
19.23
A
ATOM
5041
OE1
GLU
A
16
19.109
25.046
39.354
1.00
19.68
A
ATOM
5042
OE2
GLU
A
16
19.043
23.099
40.349
1.00
19.82
A
ATOM
5043
C
GLU
A
16
18.774
22.991
35.653
1.00
17.71
A
ATOM
5044
O
GLU
A
16
19.443
22.063
36.102
1.00
17.63
A
ATOM
5045
N
ILE
A
17
18.124
22.900
34.497
1.00
17.52
A
ATOM
5046
CA
ILE
A
17
18.176
21.667
33.715
1.00
17.48
A
ATOM
5047
CB
ILE
A
17
17.312
21.776
32.436
1.00
17.22
A
ATOM
5048
CG2
ILE
A
17
17.790
22.941
31.585
1.00
17.01
A
ATOM
5049
CG1
ILE
A
17
17.366
20.462
31.652
1.00
17.08
A
ATOM
5050
CD1
ILE
A
17
16.797
19.262
32.406
1.00
17.66
A
ATOM
5051
C
ILE
A
17
19.611
21.316
33.330
1.00
17.59
A
ATOM
5052
O
ILE
A
17
19.977
20.143
33.255
1.00
17.72
A
ATOM
5242
N
TRP
A
39
24.145
42.736
35.174
1.00
42.17
A
ATOM
5243
CA
TRP
A
39
23.529
42.160
33.983
1.00
41.90
A
ATOM
5244
CB
TRP
A
39
22.062
41.812
34.261
1.00
41.67
A
ATOM
5245
CG
TRP
A
39
21.310
41.341
33.047
1.00
41.34
A
ATOM
5246
CD2
TRP
A
39
21.735
40.353
32.097
1.00
41.24
A
ATOM
5247
CE2
TRP
A
39
20.708
40.233
31.133
1.00
41.24
A
ATOM
5248
CE3
TRP
A
39
22.881
39.559
31.967
1.00
41.17
A
ATOM
5249
CD1
TRP
A
39
20.082
41.765
32.632
1.00
41.33
A
ATOM
5250
NE1
TRP
A
39
19.713
41.106
31.484
1.00
41.21
A
ATOM
5251
CZ2
TRP
A
39
20.794
39.348
30.051
1.00
41.18
A
ATOM
5252
CZ3
TRP
A
39
22.967
38.678
30.891
1.00
41.18
A
ATOM
5253
CH2
TRP
A
39
21.927
38.582
29.947
1.00
41.22
A
ATOM
5254
C
TRP
A
39
23.610
43.095
32.774
1.00
41.82
A
ATOM
5255
O
TRP
A
39
23.990
42.678
31.681
1.00
41.83
A
ATOM
5256
N
PRO
A
40
23.253
44.376
32.956
1.00
41.74
A
ATOM
5257
CD
PRO
A
40
22.790
45.032
34.194
1.00
41.72
A
ATOM
5258
CA
PRO
A
40
23.299
45.335
31.850
1.00
41.61
A
ATOM
5259
CB
PRO
A
40
23.085
46.672
32.553
1.00
41.71
A
ATOM
5260
CG
PRO
A
40
22.158
46.304
33.670
1.00
41.78
A
ATOM
5261
C
PRO
A
40
24.598
45.298
31.047
1.00
41.46
A
ATOM
5262
O
PRO
A
40
24.571
45.278
29.818
1.00
41.46
A
ATOM
5263
N
GLU
A
41
25.731
45.284
31.742
1.00
41.23
A
ATOM
5264
CA
GLU
A
41
27.030
45.262
31.079
1.00
41.03
A
ATOM
5265
CB
GLU
A
41
28.147
45.542
32.088
1.00
41.50
A
ATOM
5266
CG
GLU
A
41
27.983
46.835
32.868
1.00
42.28
A
ATOM
5267
CD
GLU
A
41
26.844
46.776
33.870
1.00
42.66
A
ATOM
5268
OE1
GLU
A
41
26.899
45.926
34.783
1.00
42.97
A
ATOM
5269
OE2
GLU
A
41
25.895
47.579
33.746
1.00
43.13
A
ATOM
5270
C
GLU
A
41
27.301
43.929
30.391
1.00
40.57
A
ATOM
5271
O
GLU
A
41
27.795
43.889
29.265
1.00
40.56
A
ATOM
5272
N
ILE
A
42
26.977
42.839
31.078
1.00
39.94
A
ATOM
5273
CA
ILE
A
42
27.193
41.499
30.547
1.00
39.34
A
ATOM
5274
CB
ILE
A
42
26.899
40.434
31.624
1.00
39.29
A
ATOM
5275
CG2
ILE
A
42
27.163
39.043
31.071
1.00
39.27
A
ATOM
5276
CG1
ILE
A
42
27.776
40.691
32.851
1.00
39.26
A
ATOM
5277
CD1
ILE
A
42
27.446
39.819
34.036
1.00
39.48
A
ATOM
5278
C
ILE
A
42
26.316
41.223
29.332
1.00
38.87
A
ATOM
5279
O
ILE
A
42
26.780
40.678
28.331
1.00
38.77
A
ATOM
5280
N
LYS
A
43
25.047
41.605
29.434
1.00
38.49
A
ATOM
5281
CA
LYS
A
43
24.077
41.404
28.363
1.00
38.12
A
ATOM
5282
CB
LYS
A
43
22.759
42.086
28.722
1.00
38.17
A
ATOM
5283
CG
LYS
A
43
21.711
41.995
27.630
1.00
38.16
A
ATOM
5284
CD
LYS
A
43
20.457
42.760
28.004
1.00
38.30
A
ATOM
5285
CE
LYS
A
43
19.412
42.658
26.909
1.00
38.35
A
ATOM
5286
NZ
LYS
A
43
18.211
43.462
27.231
1.00
38.78
A
ATOM
5287
C
LYS
A
43
24.555
41.940
27.021
1.00
37.94
A
ATOM
5288
O
LYS
A
43
24.300
41.345
25.973
1.00
37.89
A
ATOM
5328
N
GLY
A
49
22.030
38.588
23.868
1.00
27.57
A
ATOM
5329
CA
GLY
A
49
21.714
39.214
25.141
1.00
26.68
A
ATOM
5330
C
GLY
A
49
20.783
38.447
26.055
1.00
26.11
A
ATOM
5331
O
GLY
A
49
19.969
39.047
26.759
1.00
26.15
A
ATOM
5332
N
LYS
A
50
20.902
37.124
26.055
1.00
25.32
A
ATOM
5333
CA
LYS
A
50
20.058
36.286
26.899
1.00
24.83
A
ATOM
5334
CB
LYS
A
50
18.987
35.584
26.055
1.00
25.06
A
ATOM
5335
CG
LYS
A
50
18.013
36.530
25.374
1.00
25.51
A
ATOM
5336
CD
LYS
A
50
17.150
37.251
26.398
1.00
25.84
A
ATOM
5337
CE
LYS
A
50
16.263
38.306
25.752
1.00
26.47
A
ATOM
5338
NZ
LYS
A
50
15.382
37.745
24.694
1.00
26.77
A
ATOM
5339
C
LYS
A
50
20.879
35.240
27.634
1.00
24.41
A
ATOM
5340
O
LYS
A
50
21.944
34.833
27.172
1.00
24.16
A
ATOM
5341
N
ILE
A
51
20.383
34.825
28.794
1.00
23.98
A
ATOM
5342
CA
ILE
A
51
21.045
33.800
29.586
1.00
23.81
A
ATOM
5343
CB
ILE
A
51
21.654
34.373
30.889
1.00
23.59
A
ATOM
5344
CG2
ILE
A
51
22.946
35.101
30.569
1.00
23.66
A
ATOM
5345
CG1
ILE
A
51
20.647
35.286
31.588
1.00
23.56
A
ATOM
5346
CD1
ILE
A
51
21.166
35.889
32.865
1.00
24.20
A
ATOM
5347
C
ILE
A
51
20.012
32.737
29.925
1.00
23.69
A
ATOM
5348
O
ILE
A
51
18.812
32.984
29.833
1.00
23.80
A
ATOM
5349
N
PRO
A
52
20.461
31.545
30.341
1.00
23.80
A
ATOM
5350
CD
PRO
A
52
19.562
30.408
30.617
1.00
23.80
A
ATOM
5351
CA
PRO
A
52
21.862
31.148
30.517
1.00
23.83
A
ATOM
5352
CB
PRO
A
52
21.744
29.860
31.315
1.00
23.75
A
ATOM
5353
CG
PRO
A
52
20.522
29.241
30.696
1.00
23.82
A
ATOM
5354
C
PRO
A
52
22.657
30.935
29.234
1.00
24.05
A
ATOM
5355
O
PRO
A
52
22.107
30.869
28.132
1.00
23.56
A
ATOM
5356
N
ILE
A
53
23.969
30.831
29.405
1.00
24.37
A
ATOM
5357
CA
ILE
A
53
24.883
30.580
28.305
1.00
24.89
A
ATOM
5358
CB
ILE
A
53
25.598
31.865
27.845
1.00
25.02
A
ATOM
5359
CG2
ILE
A
53
24.582
32.851
27.265
1.00
25.04
A
ATOM
5360
CG1
ILE
A
53
26.353
32.488
29.018
1.00
25.09
A
ATOM
5361
CD1
ILE
A
53
27.139
33.725
28.651
1.00
25.71
A
ATOM
5362
C
ILE
A
53
25.920
29.600
28.830
1.00
25.23
A
ATOM
5363
O
ILE
A
53
26.251
29.620
30.017
1.00
25.22
A
ATOM
5423
N
HIS
A
62
24.143
29.233
23.623
1.00
22.53
A
ATOM
5424
CA
HIS
A
62
22.973
29.778
24.304
1.00
21.30
A
ATOM
5425
CB
HIS
A
62
22.641
31.181
23.777
1.00
21.36
A
ATOM
5426
CG
HIS
A
62
22.241
31.212
22.334
1.00
21.08
A
ATOM
5427
CD2
HIS
A
62
21.074
31.557
21.739
1.00
20.76
A
ATOM
5428
ND1
HIS
A
62
23.112
30.897
21.314
1.00
21.06
A
ATOM
5429
CE1
HIS
A
62
22.502
31.050
20.152
1.00
20.77
A
ATOM
5430
NE2
HIS
A
62
21.264
31.449
20.382
1.00
21.11
A
ATOM
5431
C
HIS
A
62
21.754
28.875
24.145
1.00
20.50
A
ATOM
5432
O
HIS
A
62
21.812
27.856
23.457
1.00
20.45
A
ATOM
5433
N
GLN
A
63
20.653
29.279
24.776
1.00
19.38
A
ATOM
5434
CA
GLN
A
63
19.395
28.531
24.759
1.00
18.32
A
ATOM
5435
CB
GLN
A
63
19.006
28.135
23.327
1.00
18.21
A
ATOM
5436
CG
GLN
A
63
18.351
29.257
22.523
1.00
17.55
A
ATOM
5437
CD
GLN
A
63
17.052
29.748
23.159
1.00
17.51
A
ATOM
5438
OE1
GLN
A
63
16.447
29.061
23.990
1.00
16.96
A
ATOM
5439
NE2
GLN
A
63
16.614
30.932
22.760
1.00
16.64
A
ATOM
5440
C
GLN
A
63
19.548
27.295
25.640
1.00
17.51
A
ATOM
5441
O
GLN
A
63
20.204
26.326
25.262
1.00
17.52
A
ATOM
5442
N
SER
A
64
18.922
27.343
26.810
1.00
16.62
A
ATOM
5443
CA
SER
A
64
19.005
26.266
27.787
1.00
16.23
A
ATOM
5444
CB
SER
A
64
18.109
26.580
28.994
1.00
15.75
A
ATOM
5445
OG
SER
A
64
16.739
26.636
28.636
1.00
16.02
A
ATOM
5446
C
SER
A
64
18.690
24.871
27.264
1.00
16.04
A
ATOM
5447
O
SER
A
64
19.416
23.927
27.561
1.00
15.93
A
ATOM
5448
N
LEU
A
65
17.623
24.736
26.484
1.00
15.93
A
ATOM
5449
CA
LEU
A
65
17.243
23.426
25.969
1.00
16.08
A
ATOM
5450
CB
LEU
A
65
15.781
23.445
25.509
1.00
16.21
A
ATOM
5451
CG
LEU
A
65
14.757
23.960
26.532
1.00
16.82
A
ATOM
5452
CD1
LEU
A
65
13.348
23.839
25.954
1.00
17.04
A
ATOM
5453
CD2
LEU
A
65
14.862
23.156
27.831
1.00
16.97
A
ATOM
5454
C
LEU
A
65
18.168
22.953
24.846
1.00
16.25
A
ATOM
5455
O
LEU
A
65
18.403
21.753
24.693
1.00
16.15
A
ATOM
5662
N
ASP
A
93
9.463
20.540
25.416
1.00
15.24
A
ATOM
5663
CA
ASP
A
93
8.886
21.742
24.818
1.00
15.43
A
ATOM
5664
CB
ASP
A
93
8.800
21.598
23.289
1.00
16.54
A
ATOM
5665
CG
ASP
A
93
10.083
22.013
22.578
1.00
17.29
A
ATOM
5666
OD1
ASP
A
93
10.162
21.833
21.338
1.00
18.80
A
ATOM
5667
OD2
ASP
A
93
11.014
22.527
23.240
1.00
17.97
A
ATOM
5668
C
ASP
A
93
7.496
22.053
25.388
1.00
15.31
A
ATOM
5669
O
ASP
A
93
7.138
23.220
25.568
1.00
15.25
A
ATOM
5670
N
THR
A
94
6.707
21.016
25.658
1.00
15.02
A
ATOM
5671
CA
THR
A
94
5.371
21.207
26.224
1.00
15.27
A
ATOM
5672
CB
THR
A
94
4.640
19.861
26.399
1.00
15.32
A
ATOM
5673
OG1
THR
A
94
4.193
19.397
25.118
1.00
16.10
A
ATOM
5674
CG2
THR
A
94
3.432
20.011
27.323
1.00
15.76
A
ATOM
5675
C
THR
A
94
5.483
21.895
27.584
1.00
15.32
A
ATOM
5676
O
THR
A
94
4.756
22.843
27.878
1.00
14.89
A
ATOM
5677
N
LEU
A
95
6.406
21.408
28.407
1.00
15.54
A
ATOM
5678
CA
LEU
A
95
6.615
21.982
29.732
1.00
16.01
A
ATOM
5679
CB
LEU
A
95
7.593
21.115
30.535
1.00
16.19
A
ATOM
5680
CG
LEU
A
95
7.089
19.738
30.998
1.00
16.12
A
ATOM
5681
CD1
LEU
A
95
8.230
18.966
31.648
1.00
16.47
A
ATOM
5682
CD2
LEU
A
95
5.934
19.903
31.975
1.00
16.46
A
ATOM
5683
C
LEU
A
95
7.167
23.402
29.590
1.00
16.45
A
ATOM
5684
O
LEU
A
95
6.744
24.320
30.296
1.00
16.19
A
ATOM
5685
N
ASP
A
96
8.112
23.576
28.667
1.00
16.83
A
ATOM
5686
CA
ASP
A
96
8.718
24.886
28.435
1.00
17.42
A
ATOM
5687
CB
ASP
A
96
9.834
24.776
27.388
1.00
17.70
A
ATOM
5688
CG
ASP
A
96
10.761
25.977
27.397
1.00
18.24
A
ATOM
5689
OD1
ASP
A
96
11.259
26.318
28.496
1.00
19.16
A
ATOM
5690
OD2
ASP
A
96
11.004
26.566
26.314
1.00
17.96
A
ATOM
5691
C
ASP
A
96
7.670
25.906
27.982
1.00
17.76
A
ATOM
5692
O
ASP
A
96
7.707
27.074
28.383
1.00
17.65
A
ATOM
5693
N
ASP
A
97
6.741
25.463
27.140
1.00
18.16
A
ATOM
5694
CA
ASP
A
97
5.672
26.328
26.642
1.00
18.58
A
ATOM
5695
CB
ASP
A
97
4.759
25.559
25.681
1.00
18.77
A
ATOM
5696
CG
ASP
A
97
5.388
25.333
24.313
1.00
19.31
A
ATOM
5697
OD1
ASP
A
97
4.838
24.515
23.539
1.00
19.60
A
ATOM
5698
OD2
ASP
A
97
6.420
25.973
24.007
1.00
19.36
A
ATOM
5699
C
ASP
A
97
4.820
26.880
27.786
1.00
18.77
A
ATOM
5700
O
ASP
A
97
4.480
28.063
27.799
1.00
18.43
A
ATOM
5701
N
PHE
A
98
4.473
26.017
28.738
1.00
18.98
A
ATOM
5702
CA
PHE
A
98
3.644
26.427
29.865
1.00
19.59
A
ATOM
5703
CB
PHE
A
98
3.170
25.208
30.662
1.00
19.85
A
ATOM
5704
CG
PHE
A
98
2.225
25.554
31.787
1.00
20.49
A
ATOM
5705
CD1
PHE
A
98
1.002
26.164
31.520
1.00
20.75
A
ATOM
5706
CD2
PHE
A
98
2.561
25.279
33.110
1.00
21.00
A
ATOM
5707
CE1
PHE
A
98
0.126
26.496
32.557
1.00
21.20
A
ATOM
5708
CE2
PHE
A
98
1.690
25.608
34.156
1.00
20.81
A
ATOM
5709
CZ
PHE
A
98
0.473
26.216
33.876
1.00
21.25
A
ATOM
5710
C
PHE
A
98
4.382
27.373
30.798
1.00
19.70
A
ATOM
5711
O
PHE
A
98
3.849
28.407
31.193
1.00
19.84
A
ATOM
5712
N
MET
A
99
5.610
27.010
31.148
1.00
19.93
A
ATOM
5713
CA
MET
A
99
6.422
27.834
32.038
1.00
20.62
A
ATOM
5714
CB
MET
A
99
7.759
27.150
32.323
1.00
20.56
A
ATOM
5715
CG
MET
A
99
7.642
25.794
32.999
1.00
20.77
A
ATOM
5716
SD
MET
A
99
6.765
25.897
34.599
1.00
20.94
A
ATOM
5717
CE
MET
A
99
7.971
26.856
35.571
1.00
21.40
A
ATOM
5718
C
MET
A
99
6.684
29.200
31.418
1.00
21.19
A
ATOM
5719
O
MET
A
99
6.770
30.205
32.123
1.00
20.97
A
ATOM
5720
N
SER
A
100
6.817
29.232
30.094
1.00
21.87
A
ATOM
5721
CA
SER
A
100
7.088
30.480
29.391
1.00
22.86
A
ATOM
5722
CB
SER
A
100
7.626
30.190
27.986
1.00
22.52
A
ATOM
5723
OG
SER
A
100
8.932
29.641
28.064
1.00
23.15
A
ATOM
5724
C
SER
A
100
5.874
31.400
29.310
1.00
23.42
A
ATOM
5725
O
SER
A
100
5.999
32.570
28.944
1.00
23.43
A
ATOM
5726
N
CYS
A
101
4.705
30.871
29.656
1.00
24.43
A
ATOM
5727
CA
CYS
A
101
3.470
31.649
29.642
1.00
25.43
A
ATOM
5728
CB
CYS
A
101
2.246
30.732
29.736
1.00
25.71
A
ATOM
5729
SG
CYS
A
101
1.749
29.932
28.189
1.00
27.17
A
ATOM
5730
C
CYS
A
101
3.427
32.631
30.806
1.00
25.95
A
ATOM
5731
O
CYS
A
101
2.818
33.695
30.704
1.00
25.87
A
ATOM
5732
N
PHE
A
102
4.060
32.272
31.919
1.00
26.64
A
ATOM
5733
CA
PHE
A
102
4.055
33.150
33.084
1.00
27.61
A
ATOM
5734
CB
PHE
A
102
4.567
32.416
34.328
1.00
27.12
A
ATOM
5735
CG
PHE
A
102
3.679
31.293
34.780
1.00
26.71
A
ATOM
5736
CD1
PHE
A
102
3.627
30.100
34.067
1.00
26.53
A
ATOM
5737
CD2
PHE
A
102
2.904
31.422
35.930
1.00
26.49
A
ATOM
5738
CE1
PHE
A
102
2.814
29.047
34.495
1.00
26.51
A
ATOM
5739
CE2
PHE
A
102
2.089
30.378
36.366
1.00
26.35
A
ATOM
5740
CZ
PHE
A
102
2.044
29.187
35.648
1.00
26.32
A
ATOM
5741
C
PHE
A
102
4.896
34.401
32.862
1.00
28.66
A
ATOM
5742
O
PHE
A
102
6.020
34.328
32.366
1.00
28.59
A
ATOM
5743
N
PRO
A
103
4.353
35.572
33.228
1.00
29.73
A
ATOM
5744
CD
PRO
A
103
2.973
35.797
33.697
1.00
29.81
A
ATOM
5745
CA
PRO
A
103
5.059
36.846
33.070
1.00
30.81
A
ATOM
5746
CB
PRO
A
103
3.927
37.865
33.132
1.00
30.54
A
ATOM
5747
CG
PRO
A
103
3.012
37.251
34.137
1.00
30.22
A
ATOM
5748
C
PRO
A
103
6.087
37.050
34.183
1.00
31.87
A
ATOM
5749
O
PRO
A
103
5.896
37.883
35.069
1.00
31.89
A
ATOM
5750
N
TRP
A
104
7.173
36.284
34.134
1.00
33.14
A
ATOM
5751
CA
TRP
A
104
8.218
36.373
35.147
1.00
34.59
A
ATOM
5752
CB
TRP
A
104
9.315
35.340
34.874
1.00
34.65
A
ATOM
5753
CG
TRP
A
104
8.796
33.949
34.643
1.00
34.60
A
ATOM
5754
CD2
TRP
A
104
8.342
33.023
35.639
1.00
34.60
A
ATOM
5755
CE2
TRP
A
104
7.930
31.852
34.965
1.00
34.60
A
ATOM
5756
CE3
TRP
A
104
8.243
33.068
37.038
1.00
34.59
A
ATOM
5757
CD1
TRP
A
104
8.644
33.320
33.440
1.00
34.55
A
ATOM
5758
NE1
TRP
A
104
8.126
32.060
33.624
1.00
34.48
A
ATOM
5759
CZ2
TRP
A
104
7.427
30.736
35.641
1.00
34.52
A
ATOM
5760
CZ3
TRP
A
104
7.743
31.959
37.709
1.00
34.54
A
ATOM
5761
CH2
TRP
A
104
7.341
30.809
37.009
1.00
34.78
A
ATOM
5762
C
TRP
A
104
8.837
37.765
35.207
1.00
35.65
A
ATOM
5763
O
TRP
A
104
9.139
38.270
36.286
1.00
35.74
A
ATOM
5764
N
ALA
A
105
9.024
38.379
34.044
1.00
37.02
A
ATOM
5765
CA
ALA
A
105
9.612
39.712
33.960
1.00
38.45
A
ATOM
5766
CB
ALA
A
105
10.630
39.762
32.826
1.00
38.40
A
ATOM
5767
C
ALA
A
105
8.541
40.776
33.743
1.00
39.42
A
ATOM
5768
O
ALA
A
105
8.562
41.497
32.744
1.00
39.67
A
ATOM
5769
N
GLU
A
106
7.604
40.871
34.677
1.00
40.55
A
ATOM
5770
CA
GLU
A
106
6.536
41.854
34.566
1.00
41.69
A
ATOM
5771
CB
GLU
A
106
5.178
41.152
34.484
1.00
41.79
A
ATOM
5772
CG
GLU
A
106
3.996
42.101
34.385
1.00
42.04
A
ATOM
5773
CD
GLU
A
106
4.119
43.062
33.219
1.00
42.17
A
ATOM
5774
OE1
GLU
A
106
4.135
42.600
32.059
1.00
42.24
A
ATOM
5775
OE2
GLU
A
106
4.207
44.282
33.461
1.00
42.30
A
ATOM
5776
C
GLU
A
106
6.549
42.817
35.745
1.00
42.38
A
ATOM
5777
O
GLU
A
106
6.252
42.433
36.877
1.00
42.50
A
ATOM
5778
N
LYS
A
107
6.902
44.071
35.471
1.00
43.32
A
ATOM
5779
CA
LYS
A
107
6.949
45.105
36.498
1.00
44.17
A
ATOM
5780
CB
LYS
A
107
7.501
46.408
35.916
1.00
44.38
A
ATOM
5781
CG
LYS
A
107
9.001
46.575
36.067
1.00
44.83
A
ATOM
5782
CD
LYS
A
107
9.773
45.472
35.376
1.00
45.12
A
ATOM
5783
CE
LYS
A
107
11.261
45.611
35.654
1.00
45.28
A
ATOM
5784
NZ
LYS
A
107
11.534
45.551
37.119
1.00
45.38
A
ATOM
5785
C
LYS
A
107
5.573
45.364
37.100
1.00
44.67
A
ATOM
5786
O
LYS
A
107
5.431
45.477
38.318
1.00
44.70
A
ATOM
5787
N
LYS
A
108
4.563
45.460
36.240
1.00
45.16
A
ATOM
5788
CA
LYS
A
108
3.197
45.701
36.688
1.00
45.71
A
ATOM
5789
CB
LYS
A
108
2.268
45.869
35.483
1.00
45.85
A
ATOM
5790
CG
LYS
A
108
2.686
46.978
34.531
1.00
46.17
A
ATOM
5791
CD
LYS
A
108
1.639
47.224
33.455
1.00
46.42
A
ATOM
5792
CE
LYS
A
108
1.458
46.017
32.549
1.00
46.68
A
ATOM
5793
NZ
LYS
A
108
0.371
46.242
31.554
1.00
46.81
A
ATOM
5794
C
LYS
A
108
2.731
44.533
37.551
1.00
46.00
A
ATOM
5795
O
LYS
A
108
2.296
43.501
37.038
1.00
45.89
A
ATOM
5796
N
GLN
A
109
2.825
44.704
38.865
1.00
46.38
A
ATOM
5797
CA
GLN
A
109
2.438
43.660
39.809
1.00
46.76
A
ATOM
5798
CB
GLN
A
109
2.710
44.125
41.242
1.00
47.02
A
ATOM
5799
CG
GLN
A
109
4.150
44.545
41.500
1.00
47.38
A
ATOM
5800
CD
GLN
A
109
5.148
43.428
41.243
1.00
47.66
A
ATOM
5801
OE1
GLN
A
109
5.062
42.353
41.842
1.00
47.81
A
ATOM
5802
NE2
GLN
A
109
6.105
43.679
40.350
1.00
47.68
A
ATOM
5803
C
GLN
A
109
0.977
43.252
39.674
1.00
46.90
A
ATOM
5804
O
GLN
A
109
0.627
42.091
39.890
1.00
46.97
A
ATOM
5805
N
ASP
A
110
0.127
44.209
39.315
1.00
47.00
A
ATOM
5806
CA
ASP
A
110
β1.301
43.948
39.159
1.00
47.06
A
ATOM
5807
CB
ASP
A
110
β2.046
45.251
38.853
1.00
47.31
A
ATOM
5808
CG
ASP
A
110
β1.945
46.256
39.982
1.00
47.59
A
ATOM
5809
OD1
ASP
A
110
β2.246
45.881
41.136
1.00
47.70
A
ATOM
5810
OD2
ASP
A
110
β1.571
47.419
39.717
1.00
47.82
A
ATOM
5811
C
ASP
A
110
β1.584
42.926
38.063
1.00
46.90
A
ATOM
5812
O
ASP
A
110
β2.203
41.891
38.314
1.00
46.87
A
ATOM
5813
N
VAL
A
111
β1.127
43.220
36.850
1.00
46.72
A
ATOM
5814
CA
VAL
A
111
β1.338
42.326
35.719
1.00
46.57
A
ATOM
5815
CB
VAL
A
111
β0.918
42.999
34.391
1.00
46.71
A
ATOM
5816
CG1
VAL
A
111
0.588
43.192
34.357
1.00
46.96
A
ATOM
5817
CG2
VAL
A
111
β1.378
42.160
33.213
1.00
46.81
A
ATOM
5818
C
VAL
A
111
β0.550
41.029
35.894
1.00
46.33
A
ATOM
5819
O
VAL
A
111
β0.967
39.970
35.426
1.00
46.33
A
ATOM
5820
N
LYS
A
112
0.588
41.117
36.573
1.00
45.98
A
ATOM
5821
CA
LYS
A
112
1.427
39.949
36.810
1.00
45.58
A
ATOM
5822
CB
LYS
A
112
2.772
40.383
37.397
1.00
45.70
A
ATOM
5823
CG
LYS
A
112
3.753
39.245
37.630
1.00
45.79
A
ATOM
5824
CD
LYS
A
112
5.070
39.765
38.187
1.00
45.95
A
ATOM
5825
CE
LYS
A
112
6.087
38.646
38.340
1.00
45.99
A
ATOM
5826
NZ
LYS
A
112
5.582
37.571
39.237
1.00
46.23
A
ATOM
5827
C
LYS
A
112
0.732
38.985
37.768
1.00
45.31
A
ATOM
5828
O
LYS
A
112
0.597
37.793
37.481
1.00
45.18
A
ATOM
5829
N
GLU
A
113
0.290
39.515
38.904
1.00
44.80
A
ATOM
5830
CA
GLU
A
113
β0.390
38.718
39.920
1.00
44.37
A
ATOM
5831
CB
GLU
A
113
β0.817
39.615
41.089
1.00
44.56
A
ATOM
5832
CG
GLU
A
113
β1.246
38.872
42.346
1.00
44.72
A
ATOM
5833
CD
GLU
A
113
β0.069
38.326
43.135
1.00
44.84
A
ATOM
5834
OE1
GLU
A
113
0.653
37.451
42.611
1.00
44.74
A
ATOM
5835
OE2
GLU
A
113
0.138
38.780
44.281
1.00
44.95
A
ATOM
5836
C
GLU
A
113
β1.620
38.044
39.316
1.00
43.91
A
ATOM
5837
O
GLU
A
113
β1.907
36.878
39.594
1.00
43.88
A
ATOM
5838
N
GLN
A
114
β2.343
38.789
38.486
1.00
43.23
A
ATOM
5839
CA
GLN
A
114
β3.545
38.276
37.843
1.00
42.55
A
ATOM
5840
CB
GLN
A
114
β4.243
39.392
37.063
1.00
43.01
A
ATOM
5841
CG
GLN
A
114
β5.502
38.952
36.330
1.00
43.48
A
ATOM
5842
CD
GLN
A
114
β6.660
38.643
37.266
1.00
43.87
A
ATOM
5843
OE1
GLN
A
114
β7.716
38.182
36.831
1.00
44.27
A
ATOM
5844
NE2
GLN
A
114
β6.469
38.902
38.556
1.00
44.00
A
ATOM
5845
C
GLN
A
114
β3.241
37.115
36.902
1.00
41.82
A
ATOM
5846
O
GLN
A
114
β3.862
36.058
36.993
1.00
41.68
A
ATOM
5847
N
MET
A
115
β2.287
37.318
35.999
1.00
40.95
A
ATOM
5848
CA
MET
A
115
β1.914
36.286
35.039
1.00
40.08
A
ATOM
5849
CB
MET
A
115
β0.823
36.806
34.096
1.00
40.62
A
ATOM
5850
CG
MET
A
115
β1.283
37.947
33.197
1.00
41.32
A
ATOM
5851
SD
MET
A
115
β0.084
38.396
31.912
1.00
42.25
A
ATOM
5852
CE
MET
A
115
0.892
39.641
32.771
1.00
42.06
A
ATOM
5853
C
MET
A
115
β1.451
34.995
35.711
1.00
39.18
A
ATOM
5854
O
MET
A
115
β1.750
33.899
35.233
1.00
38.94
A
ATOM
5855
N
PHE
A
116
β0.723
35.120
36.817
1.00
38.04
A
ATOM
5856
CA
PHE
A
116
β0.246
33.943
37.535
1.00
37.08
A
ATOM
5857
CB
PHE
A
116
0.632
34.347
38.725
1.00
36.65
A
ATOM
5858
CG
PHE
A
116
2.104
34.250
38.453
1.00
36.16
A
ATOM
5859
CD1
PHE
A
116
2.707
35.072
37.509
1.00
36.15
A
ATOM
5860
CD2
PHE
A
116
2.887
33.323
39.130
1.00
36.09
A
ATOM
5861
CE1
PHE
A
116
4.070
34.970
37.241
1.00
36.00
A
ATOM
5862
CE2
PHE
A
116
4.250
33.213
38.870
1.00
36.03
A
ATOM
5863
CZ
PHE
A
116
4.841
34.038
37.923
1.00
36.03
A
ATOM
5864
C
PHE
A
116
β1.406
33.087
38.033
1.00
36.66
A
ATOM
5865
O
PHE
A
116
β1.454
31.882
37.782
1.00
36.40
A
ATOM
6152
N
TYR
A
152
13.399
17.626
33.588
1.00
17.13
A
ATOM
6153
CA
TYR
A
152
12.704
18.883
33.352
1.00
16.94
A
ATOM
6154
CB
TYR
A
152
12.549
19.144
31.854
1.00
17.23
A
ATOM
6155
CG
TYR
A
152
12.463
20.619
31.522
1.00
17.59
A
ATOM
6156
CD1
TYR
A
152
13.414
21.519
32.010
1.00
17.83
A
ATOM
6157
CE1
TYR
A
152
13.368
22.871
31.673
1.00
18.02
A
ATOM
6158
CD2
TYR
A
152
11.459
21.111
30.693
1.00
17.66
A
ATOM
6159
CE2
TYR
A
152
11.407
22.460
30.349
1.00
17.94
A
ATOM
6160
CZ
TYR
A
152
12.363
23.331
30.837
1.00
18.06
A
ATOM
6161
OH
TYR
A
152
12.339
24.652
30.461
1.00
18.13
A
ATOM
6162
C
TYR
A
152
11.342
18.931
34.031
1.00
17.03
A
ATOM
6163
O
TYR
A
152
10.893
19.996
34.459
1.00
16.79
A
ATOM
6164
N
TRP
A
153
10.684
17.780
34.127
1.00
16.68
A
ATOM
6165
CA
TRP
A
153
9.391
17.714
34.782
1.00
16.70
A
ATOM
6166
CB
TRP
A
153
8.792
16.311
34.662
1.00
17.07
A
ATOM
6167
CG
TRP
A
153
7.822
16.001
35.761
1.00
18.05
A
ATOM
6168
CD2
TRP
A
153
6.615
16.708
36.066
1.00
18.42
A
ATOM
6169
CE2
TRP
A
153
6.049
16.095
37.206
1.00
18.78
A
ATOM
6170
CE3
TRP
A
153
5.956
17.800
35.488
1.00
18.93
A
ATOM
6171
CD1
TRP
A
153
7.936
15.014
36.699
1.00
18.52
A
ATOM
6172
NE1
TRP
A
153
6.874
15.065
37.570
1.00
18.65
A
ATOM
6173
CZ2
TRP
A
153
4.852
16.540
37.781
1.00
18.98
A
ATOM
6174
CZ3
TRP
A
153
4.761
18.245
36.063
1.00
19.09
A
ATOM
6175
CH2
TRP
A
153
4.225
17.613
37.198
1.00
18.95
A
ATOM
6176
C
TRP
A
153
9.578
18.055
36.253
1.00
16.19
A
ATOM
6177
O
TRP
A
153
8.844
18.868
36.804
1.00
16.11
A
ATOM
6178
N
GLU
A
154
10.571
17.429
36.879
1.00
15.99
A
ATOM
6179
CA
GLU
A
154
10.850
17.652
38.301
1.00
15.99
A
ATOM
6180
CB
GLU
A
154
11.985
16.725
38.759
1.00
16.41
A
ATOM
6181
CG
GLU
A
154
12.159
16.644
40.282
1.00
17.45
A
ATOM
6182
CD
GLU
A
154
12.954
17.795
40.864
1.00
17.87
A
ATOM
6183
OE1
GLU
A
154
12.895
18.000
42.103
1.00
18.47
A
ATOM
6184
OE2
GLU
A
154
13.648
18.489
40.093
1.00
18.04
A
ATOM
6185
C
GLU
A
154
11.208
19.112
38.564
1.00
15.58
A
ATOM
6186
O
GLU
A
154
10.793
19.697
39.568
1.00
15.32
A
ATOM
6187
N
ILE
A
155
11.973
19.694
37.647
1.00
14.97
A
ATOM
6188
CA
ILE
A
155
12.391
21.088
37.747
1.00
14.96
A
ATOM
6189
CB
ILE
A
155
13.460
21.401
36.665
1.00
14.64
A
ATOM
6190
CG2
ILE
A
155
13.621
22.906
36.479
1.00
14.51
A
ATOM
6191
CG1
ILE
A
155
14.779
20.722
37.054
1.00
14.76
A
ATOM
6192
CD1
ILE
A
155
15.871
20.787
35.989
1.00
14.27
A
ATOM
6193
C
ILE
A
155
11.207
22.044
37.609
1.00
15.18
A
ATOM
6194
O
ILE
A
155
11.032
22.952
38.425
1.00
15.10
A
ATOM
6195
N
CYS
A
156
10.394
21.840
36.574
1.00
15.13
A
ATOM
6196
CA
CYS
A
156
9.225
22.688
36.351
1.00
15.67
A
ATOM
6197
CB
CYS
A
156
8.573
22.365
34.998
1.00
15.61
A
ATOM
6198
SG
CYS
A
156
9.519
22.879
33.537
1.00
16.74
A
ATOM
6199
C
CYS
A
156
8.175
22.557
37.462
1.00
15.81
A
ATOM
6200
O
CYS
A
156
7.612
23.558
37.904
1.00
15.91
A
ATOM
6201
N
SER
A
157
7.904
21.331
37.905
1.00
15.84
A
ATOM
6202
CA
SER
A
157
6.908
21.113
38.954
1.00
16.04
A
ATOM
6203
CB
SER
A
157
6.614
19.614
39.117
1.00
15.82
A
ATOM
6204
OG
SER
A
157
7.799
18.879
39.353
1.00
15.23
A
ATOM
6205
C
SER
A
157
7.375
21.713
40.279
1.00
16.34
A
ATOM
6206
O
SER
A
157
6.566
22.205
41.075
1.00
16.25
A
ATOM
6207
N
THR
A
158
8.681
21.678
40.519
1.00
16.57
A
ATOM
6208
CA
THR
A
158
9.218
22.252
41.750
1.00
17.18
A
ATOM
6209
CB
THR
A
158
10.756
22.149
41.796
1.00
17.24
A
ATOM
6210
OG1
THR
A
158
11.129
20.790
42.058
1.00
17.94
A
ATOM
6211
CG2
THR
A
158
11.324
23.039
42.895
1.00
17.40
A
ATOM
6212
C
THR
A
158
8.807
23.721
41.862
1.00
17.28
A
ATOM
6213
O
THR
A
158
8.266
24.154
42.884
1.00
17.37
A
ATOM
6214
N
THR
A
159
9.056
24.484
40.805
1.00
17.51
A
ATOM
6215
CA
THR
A
159
8.705
25.900
40.790
1.00
17.92
A
ATOM
6216
CB
THR
A
159
9.303
26.594
39.543
1.00
17.65
A
ATOM
6217
OG1
THR
A
159
10.730
26.596
39.653
1.00
17.96
A
ATOM
6218
CG2
THR
A
159
8.812
28.033
39.421
1.00
18.36
A
ATOM
6219
C
THR
A
159
7.193
26.107
40.836
1.00
17.91
A
ATOM
6220
O
THR
A
159
6.702
26.981
41.554
1.00
18.18
A
ATOM
6221
N
LEU
A
160
6.446
25.307
40.084
1.00
18.04
A
ATOM
6222
CA
LEU
A
160
4.995
25.448
40.098
1.00
18.10
A
ATOM
6223
CB
LEU
A
160
4.350
24.485
39.102
1.00
18.30
A
ATOM
6224
CG
LEU
A
160
4.599
24.829
37.627
1.00
18.44
A
ATOM
6225
CD1
LEU
A
160
3.998
23.744
36.741
1.00
18.61
A
ATOM
6226
CD2
LEU
A
160
3.995
26.185
37.298
1.00
18.31
A
ATOM
6227
C
LEU
A
160
4.445
25.190
41.500
1.00
18.29
A
ATOM
6228
O
LEU
A
160
3.524
25.874
41.939
1.00
18.04
A
ATOM
6229
N
LEU
A
161
5.014
24.209
42.199
1.00
18.58
A
ATOM
6230
CA
LEU
A
161
4.562
23.867
43.554
1.00
18.65
A
ATOM
6231
CB
LEU
A
161
5.288
22.617
44.061
1.00
18.76
A
ATOM
6232
CG
LEU
A
161
4.830
21.269
43.494
1.00
18.94
A
ATOM
6233
CD1
LEU
A
161
5.881
20.206
43.761
1.00
18.87
A
ATOM
6234
CD2
LEU
A
161
3.494
20.881
44.115
1.00
18.81
A
ATOM
6235
C
LEU
A
161
4.769
25.009
44.545
1.00
18.70
A
ATOM
6236
O
LEU
A
161
4.100
25.078
45.580
1.00
18.70
A
ATOM
6237
N
VAL
A
162
5.713
25.892
44.242
1.00
18.91
A
ATOM
6238
CA
VAL
A
162
5.982
27.038
45.111
1.00
19.05
A
ATOM
6239
CB
VAL
A
162
7.268
27.775
44.679
1.00
18.98
A
ATOM
6240
CG1
VAL
A
162
7.376
29.108
45.403
1.00
19.21
A
ATOM
6241
CG2
VAL
A
162
8.485
26.911
44.990
1.00
18.86
A
ATOM
6242
C
VAL
A
162
4.807
28.012
45.079
1.00
19.45
A
ATOM
6243
O
VAL
A
162
4.496
28.669
46.076
1.00
19.46
A
ATOM
6244
N
PHE
A
163
4.144
28.096
43.932
1.00
19.57
A
ATOM
6245
CA
PHE
A
163
3.013
28.998
43.797
1.00
20.03
A
ATOM
6246
CB
PHE
A
163
3.087
29.734
42.458
1.00
20.31
A
ATOM
6247
CG
PHE
A
163
4.337
30.550
42.291
1.00
20.50
A
ATOM
6248
CD1
PHE
A
163
5.466
29.999
41.696
1.00
20.62
A
ATOM
6249
CD2
PHE
A
163
4.403
31.856
42.771
1.00
20.68
A
ATOM
6250
CE1
PHE
A
163
6.644
30.732
41.581
1.00
20.55
A
ATOM
6251
CE2
PHE
A
163
5.578
32.598
42.661
1.00
20.66
A
ATOM
6252
CZ
PHE
A
163
6.701
32.032
42.064
1.00
20.63
A
ATOM
6253
C
PHE
A
163
1.669
28.302
43.933
1.00
20.28
A
ATOM
6254
O
PHE
A
163
0.664
28.948
44.218
1.00
20.48
A
ATOM
6528
N
THR
A
197
16.338
29.399
46.423
1.00
26.20
A
ATOM
6529
CA
THR
A
197
15.751
30.609
45.863
1.00
25.74
A
ATOM
6530
CB
THR
A
197
16.490
31.036
44.577
1.00
25.61
A
ATOM
6531
OG1
THR
A
197
16.472
29.955
43.637
1.00
25.05
A
ATOM
6532
CG2
THR
A
197
17.930
31.404
44.885
1.00
25.60
A
ATOM
6533
C
THR
A
197
14.275
30.422
45.534
1.00
25.48
A
ATOM
6534
O
THR
A
197
13.779
29.297
45.478
1.00
25.55
A
ATOM
6535
N
LYS
A
198
13.579
31.533
45.321
1.00
25.39
A
ATOM
6536
CA
LYS
A
198
12.158
31.503
44.987
1.00
25.33
A
ATOM
6537
CB
LYS
A
198
11.588
32.923
44.977
1.00
25.43
A
ATOM
6538
CG
LYS
A
198
10.103
32.992
44.646
1.00
25.92
A
ATOM
6539
CD
LYS
A
198
9.614
34.427
44.597
1.00
26.17
A
ATOM
6540
CE
LYS
A
198
8.186
34.502
44.089
1.00
26.49
A
ATOM
6541
NZ
LYS
A
198
7.712
35.915
43.956
1.00
26.69
A
ATOM
6542
C
LYS
A
198
11.943
30.855
43.621
1.00
25.18
A
ATOM
6543
O
LYS
A
198
11.110
29.962
43.473
1.00
24.95
A
ATOM
6544
N
LEU
A
199
12.699
31.313
42.628
1.00
25.13
A
ATOM
6545
CA
LEU
A
199
12.595
30.781
41.270
1.00
25.12
A
ATOM
6546
CB
LEU
A
199
12.408
31.930
40.275
1.00
25.36
A
ATOM
6547
CG
LEU
A
199
10.969
32.324
39.926
1.00
25.73
A
ATOM
6548
CD1
LEU
A
199
10.105
32.362
41.171
1.00
25.91
A
ATOM
6549
CD2
LEU
A
199
10.981
33.665
39.212
1.00
25.98
A
ATOM
6550
C
LEU
A
199
13.812
29.952
40.870
1.00
25.09
A
ATOM
6551
O
LEU
A
199
14.823
29.989
41.603
1.00
24.71
A
ATOM
6552
OXT
LEU
A
199
13.742
29.281
39.817
1.00
24.81
A
ATOM
6613
N1
GSH
H
200
14.696
30.844
25.962
1.00
23.65
H
ATOM
6614
CA1
GSH
H
200
16.039
31.001
26.524
1.00
23.55
H
ATOM
6615
C1
GSH
H
200
16.542
29.694
27.171
1.00
23.17
H
ATOM
6616
O11
GSH
H
200
15.739
28.768
27.396
1.00
22.46
H
ATOM
6617
O12
GSH
H
200
17.802
29.693
27.562
1.00
22.86
H
ATOM
6618
CB1
GSH
H
200
15.985
32.066
27.622
1.00
23.81
H
ATOM
6619
CG1
GSH
H
200
15.892
33.498
27.090
1.00
24.34
H
ATOM
6620
CD1
GSH
H
200
15.490
34.394
28.280
1.00
23.98
H
ATOM
6621
OE1
GSH
H
200
14.442
35.015
28.215
1.00
24.41
H
ATOM
6622
N2
GSH
H
200
16.359
34.466
29.315
1.00
24.28
H
ATOM
6623
CA2
GSH
H
200
16.110
35.405
30.441
1.00
24.46
H
ATOM
6624
C2
GSH
H
200
16.959
36.558
30.276
1.00
24.90
H
ATOM
6625
O2
GSH
H
200
18.145
36.447
29.952
1.00
24.83
H
ATOM
6626
CB2
GSH
H
200
16.495
34.762
31.809
1.00
24.14
H
ATOM
6627
SG2
GSH
H
200
15.212
33.684
32.529
1.00
23.62
H
ATOM
6628
N3
GSH
H
200
16.418
37.764
30.605
1.00
25.69
H
ATOM
6629
CA3
GSH
H
200
17.234
39.007
30.688
1.00
26.56
H
ATOM
6630
C3
GSH
H
200
16.858
39.970
29.572
1.00
27.05
H
ATOM
6631
O31
GSH
H
200
17.544
41.013
29.478
1.00
27.21
H
ATOM
6632
O32
GSH
H
200
15.926
39.647
28.800
1.00
27.38
H
ATOM
6708
C1
U44
X
201
12.551
37.412
34.770
1.00
51.36
X
ATOM
6709
C2
U44
X
201
12.942
38.049
36.088
1.00
51.45
X
ATOM
6710
C3
U44
X
201
13.074
36.818
37.021
1.00
51.46
X
ATOM
6711
C4
U44
X
201
13.773
35.785
36.065
1.00
51.25
X
ATOM
6712
C5
U44
X
201
13.862
36.633
34.758
1.00
51.32
X
ATOM
6713
C7
U44
X
201
14.906
37.744
34.890
1.00
51.38
X
ATOM
6714
O6
U44
X
201
14.219
38.627
35.787
1.00
51.43
X
ATOM
6715
C14
U44
X
201
13.023
34.496
35.785
1.00
50.82
X
ATOM
6716
C16
U44
X
201
13.358
33.226
36.116
1.00
50.17
X
ATOM
6717
C18
U44
X
201
12.548
31.983
35.806
1.00
49.75
X
ATOM
6718
C20
U44
X
201
12.422
31.711
34.291
1.00
49.34
X
ATOM
6719
C21
U44
X
201
11.452
30.558
33.949
1.00
48.88
X
ATOM
6720
C24
U44
X
201
12.111
29.171
34.031
1.00
48.50
X
ATOM
6721
C27
U44
X
201
11.176
28.042
33.569
1.00
48.26
X
ATOM
6722
C30
U44
X
201
11.730
26.655
33.911
1.00
47.93
X
ATOM
6723
O36
U44
X
201
11.255
32.146
36.348
1.00
49.97
X
ATOM
6724
C39
U44
X
201
13.871
37.120
38.326
1.00
51.81
X
ATOM
6725
C41
U44
X
201
13.309
36.423
39.545
1.00
52.19
X
ATOM
6726
C44
U44
X
201
12.673
36.957
40.612
1.00
52.52
X
ATOM
6727
C46
U44
X
201
12.354
38.413
40.860
1.00
52.74
X
ATOM
6728
C48
U44
X
201
11.089
38.600
41.702
1.00
52.91
X
ATOM
6729
C51
U44
X
201
10.411
39.953
41.420
1.00
53.03
X
ATOM
6730
C54
U44
X
201
8.878
39.832
41.396
1.00
53.12
X
ATOM
6731
O57
U44
X
201
8.298
41.019
41.144
1.00
53.23
X
ATOM
6732
O58
U44
X
201
8.266
38.823
41.572
1.00
53.07
X
ATOM
6734
CA + 2
CA2
M
901
9.824
26.883
22.168
1.00
37.63
M
ATOM
6747
OH2
WAT
S
53
10.720
26.574
23.734
1.00
13.42
S
ATOM
6748
OH2
WAT
S
54
8.700
27.621
24.867
1.00
30.29
S
ATOM
6749
OH2
WAT
S
55
11.193
25.711
20.926
1.00
38.39
S
ATOM
6750
OH2
WAT
S
56
8.649
29.181
22.554
1.00
40.32
S
ATOM
6751
OH2
WAT
S
57
8.686
24.965
22.598
1.00
24.31
S
ATOM
6753
OH2
WAT
S
59
12.609
27.997
22.910
1.00
26.01
S
ATOM
6754
OH2
WAT
S
60
16.147
26.525
24.446
1.00
13.92
S
ATOM
6805
OH2
WAT
S
119
15.889
24.704
33.708
1.00
12.20
S
ATOM
6817
OH2
WAT
S
131
21.842
34.840
24.519
1.00
17.76
S
ATOM
6831
OH2
WAT
S
145
13.761
25.970
37.415
1.00
14.51
S
ATOM
6838
OH2
WAT
S
152
19.797
31.378
26.404
1.00
15.01
S
ATOM
6840
OH2
WAT
S
154
17.705
34.244
22.558
1.00
19.55
S
ATOM
6862
OH2
WAT
S
176
15.045
34.087
23.449
1.00
22.78
S
ATOM
6865
OH2
WAT
S
179
24.231
27.246
21.186
1.00
17.23
S
ATOM
6868
OH2
WAT
S
182
15.019
25.681
30.985
1.00
20.42
S
ATOM
6880
OH2
WAT
S
194
18.957
28.395
43.148
1.00
25.25
S
ATOM
6884
OH2
WAT
S
198
29.524
31.402
30.656
1.00
21.38
S
ATOM
6891
OH2
WAT
S
205
12.982
24.357
39.397
1.00
27.06
S
ATOM
6911
OH2
WAT
S
225
20.243
26.057
41.600
1.00
17.45
S
ATOM
6915
OH2
WAT
S
229
13.072
28.340
28.775
1.00
23.00
S
ATOM
6920
OH2
WAT
S
234
14.180
35.687
21.027
1.00
19.10
S
ATOM
6925
OH2
WAT
S
239
16.432
26.840
45.110
1.00
20.16
S
ATOM
6963
OH2
WAT
S
277
9.688
38.330
46.556
1.00
22.33
S
ATOM
6971
OH2
WAT
S
285
14.267
37.710
28.281
1.00
27.08
S
ATOM
6979
OH2
WAT
S
293
14.265
21.922
40.759
1.00
26.98
S
ATOM
7003
OH2
WAT
S
318
14.285
33.826
42.961
1.00
21.76
S
ATOM
7004
OH2
WAT
S
319
18.057
40.943
23.782
1.00
35.39
S
ATOM
7031
OH2
WAT
S
349
17.934
35.785
45.678
1.00
28.45
S
ATOM
7060
OH2
WAT
S
383
19.852
33.145
23.977
1.00
20.17
S
ATOM
7071
OH2
WAT
S
394
11.887
37.040
22.324
1.00
21.27
S
ATOM
7083
OH2
WAT
S
407
13.826
35.564
25.333
1.00
32.89
S
ATOM
7091
OH2
WAT
S
415
12.313
24.839
23.220
1.00
28.21
S
ATOM
7128
OH2
WAT
S
454
4.663
29.761
25.692
1.00
33.93
S
ATOM
7130
OH2
WAT
S
456
21.062
36.900
40.187
1.00
38.49
S
ATOM
7141
OH2
WAT
S
467
16.347
39.603
43.840
1.00
38.49
S
ATOM
7172
OH2
WAT
S
501
16.867
34.824
43.591
1.00
33.65
S
ATOM
7178
OH2
WAT
S
508
13.919
42.210
21.359
1.00
42.62
S
ATOM
7203
OH2
WAT
S
535
24.768
29.671
36.812
1.00
21.16
S
ATOM
7278
OH2
WAT
S
624
9.448
41.034
37.745
1.00
45.08
S
ATOM
7311
OH2
WAT
S
661
10.417
43.064
40.521
1.00
48.24
S
ATOM
7338
OH2
WAT
S
690
4.520
39.297
24.898
1.00
35.89
S
ATOM
7357
OH2
WAT
S
710
11.398
29.430
37.336
1.00
55.44
S
ATOM
7372
OH2
WAT
S
725
29.681
36.478
31.530
1.00
46.34
S
ATOM
7377
OH2
WAT
S
730
22.836
45.124
25.173
1.00
37.85
S
ATOM
7421
OH2
WAT
S
777
9.127
46.643
25.394
1.00
40.66
S
ATOM
7479
OH2
WAT
S
842
17.602
38.997
20.277
1.00
32.58
S
ATOM
7534
OH2
WAT
S
900
16.041
43.445
43.323
1.00
38.46
S
ATOM
7540
OH2
WAT
S
906
21.141
36.590
45.196
1.00
37.28
S
ATOM
7541
OH2
WAT
S
907
25.332
34.472
44.401
1.00
47.03
S
ATOM
7551
OH2
WAT
S
917
16.854
44.879
23.884
1.00
42.35
S
ATOM
7554
OH2
WAT
S
920
8.757
33.269
28.017
1.00
43.49
S
ATOM
7647
OH2
WAT
T
22
14.573
42.133
41.410
1.00
38.47
T
ATOM
7652
OH2
WAT
T
27
19.585
45.803
29.005
1.00
44.65
T
ATOM
7655
OH2
WAT
T
30
17.572
36.979
22.241
1.00
37.46
T
ATOM
7658
OH2
WAT
T
35
6.940
39.912
44.003
1.00
34.76
T
TABLE 6
Three-dimensional structural coordinate of the complex of
human hematopoietic PGDS (SEQ ID NO: 1) with magnesium,
glutathione and 9,11-dideoxy-9Ξ±,11Ξ±-
epoxymethanoprostaglandine F2Ξ±(U44)
ATOM
4966
N
TYR
A
8
β24.963
2.816
34.571
1.00
17.22
A
N
ATOM
4967
CA
TYR
A
8
β23.542
2.548
34.744
1.00
17.23
A
C
ATOM
4968
CB
TYR
A
8
β22.782
3.882
34.816
1.00
18.03
A
C
ATOM
4969
CG
TYR
A
8
β21.275
3.759
34.770
1.00
16.45
A
C
ATOM
4970
CD1
TYR
A
8
β20.632
3.243
33.642
1.00
15.64
A
C
ATOM
4971
CE1
TYR
A
8
β19.248
3.117
33.595
1.00
15.32
A
C
ATOM
4972
CD2
TYR
A
8
β20.491
4.152
35.854
1.00
15.73
A
C
ATOM
4973
CE2
TYR
A
8
β19.101
4.032
35.821
1.00
16.61
A
C
ATOM
4974
CZ
TYR
A
8
β18.486
3.511
34.688
1.00
15.90
A
C
ATOM
4975
OH
TYR
A
8
β17.116
3.369
34.652
1.00
14.22
A
O
ATOM
4976
C
TYR
A
8
β23.334
1.757
36.033
1.00
18.22
A
C
ATOM
4977
O
TYR
A
8
β24.286
1.500
36.765
1.00
18.88
A
O
ATOM
4978
N
PHE
A
9
β22.090
1.365
36.297
1.00
19.45
A
N
ATOM
4979
CA
PHE
A
9
β21.755
0.631
37.511
1.00
18.46
A
C
ATOM
4980
CB
PHE
A
9
β20.326
0.086
37.442
1.00
20.61
A
C
ATOM
4981
CG
PHE
A
9
β20.127
β0.989
36.416
1.00
21.63
A
C
ATOM
4982
CD1
PHE
A
9
β19.215
β0.817
35.380
1.00
23.34
A
C
ATOM
4983
CD2
PHE
A
9
β20.830
β2.184
36.497
1.00
23.29
A
C
ATOM
4984
CE1
PHE
A
9
β19.003
β1.824
34.439
1.00
23.36
A
C
ATOM
4985
CE2
PHE
A
9
β20.627
β3.197
35.564
1.00
23.79
A
C
ATOM
4986
CZ
PHE
A
9
β19.710
β3.016
34.531
1.00
24.43
A
C
ATOM
4987
C
PHE
A
9
β21.844
1.610
38.669
1.00
19.26
A
C
ATOM
4988
O
PHE
A
9
β22.025
2.812
38.457
1.00
18.28
A
O
ATOM
4989
N
ASN
A
10
β21.720
1.102
39.892
1.00
19.26
A
N
ATOM
4990
CA
ASN
A
10
β21.768
1.967
41.062
1.00
20.39
A
C
ATOM
4991
CB
ASN
A
10
β22.307
1.229
42.289
1.00
19.56
A
C
ATOM
4992
CG
ASN
A
10
β22.172
2.053
43.558
1.00
20.32
A
C
ATOM
4993
OD1
ASN
A
10
β22.514
3.239
43.580
1.00
20.34
A
O
ATOM
4994
ND2
ASN
A
10
β21.675
1.432
44.618
1.00
19.12
A
N
ATOM
4995
C
ASN
A
10
β20.382
2.503
41.374
1.00
20.96
A
C
ATOM
4996
O
ASN
A
10
β19.672
1.971
42.228
1.00
20.75
A
O
ATOM
4997
N
MET
A
11
β19.998
3.547
40.651
1.00
21.28
A
N
ATOM
4998
CA
MET
A
11
β18.712
4.202
40.837
1.00
21.14
A
C
ATOM
4999
CB
MET
A
11
β17.558
3.255
40.479
1.00
24.46
A
C
ATOM
5000
CG
MET
A
11
β17.593
2.644
39.097
1.00
28.37
A
C
ATOM
5001
SD
MET
A
11
β16.405
1.269
38.962
1.00
31.57
A
S
ATOM
5002
CE
MET
A
11
β17.463
β0.102
39.381
1.00
33.95
A
C
ATOM
5003
C
MET
A
11
β18.690
5.449
39.971
1.00
17.84
A
C
ATOM
5004
O
MET
A
11
β19.542
5.614
39.102
1.00
17.49
A
O
ATOM
5005
N
ARG
A
12
β17.747
6.346
40.230
1.00
15.79
A
N
ATOM
5006
CA
ARG
A
12
β17.652
7.567
39.440
1.00
14.18
A
C
ATOM
5007
CB
ARG
A
12
β16.607
8.512
40.040
1.00
13.02
A
C
ATOM
5008
CG
ARG
A
12
β16.888
8.917
41.491
1.00
15.40
A
C
ATOM
5009
CD
ARG
A
12
β15.857
9.928
41.986
1.00
14.27
A
C
ATOM
5010
NE
ARG
A
12
β14.488
9.425
41.848
1.00
15.20
A
N
ATOM
5011
CZ
ARG
A
12
β13.945
8.494
42.627
1.00
14.91
A
C
ATOM
5012
NH1
ARG
A
12
β14.649
7.957
43.613
1.00
15.94
A
N
ATOM
5013
NH2
ARG
A
2
β12.700
8.094
42.416
1.00
14.17
A
N
ATOM
5014
C
ARG
A
12
β17.258
7.170
38.020
1.00
14.06
A
C
ATOM
5015
O
ARG
A
12
β18.014
7.373
37.076
1.00
12.72
A
O
ATOM
5016
N
GLY
A
13
β16.067
6.598
37.889
1.00
13.50
A
N
ATOM
5017
CA
GLY
A
13
β15.581
6.151
36.598
1.00
13.43
A
C
ATOM
5018
C
GLY
A
13
β15.880
7.031
35.397
1.00
11.86
A
C
ATOM
5019
O
GLY
A
13
β15.654
8.240
35.420
1.00
10.45
A
O
ATOM
5020
N
ARG
A
14
β16.398
6.406
34.343
1.00
11.37
A
N
ATOM
5021
CA
ARG
A
14
β16.708
7.100
33.096
1.00
12.46
A
C
ATOM
5022
CB
ARG
A
14
β16.606
6.111
31.928
1.00
11.33
A
C
ATOM
5023
CG
ARG
A
14
β15.177
5.691
31.628
1.00
13.46
A
C
ATOM
5024
CD
ARG
A
14
β15.077
4.572
30.606
1.00
17.48
A
C
ATOM
5025
NE
ARG
A
14
β13.738
4.519
30.019
1.00
20.64
A
N
ATOM
5026
CZ
ARG
A
14
β12.890
3.499
30.132
1.00
22.84
A
C
ATOM
5027
NH1
ARG
A
14
β13.224
2.410
30.817
1.00
23.14
A
N
ATOM
5028
NH2
ARG
A
14
β11.696
3.575
29.559
1.00
23.88
A
N
ATOM
5029
C
ARG
A
14
β18.058
7.809
33.049
1.00
11.90
A
C
ATOM
5030
O
ARG
A
14
β18.353
8.511
32.087
1.00
12.49
A
O
ATOM
5031
N
ALA
A
15
β18.871
7.637
34.084
1.00
12.15
A
N
ATOM
5032
CA
ALA
A
15
β20.190
8.263
34.118
1.00
12.60
A
C
ATOM
5033
CB
ALA
A
15
β21.206
7.305
34.762
1.00
13.45
A
C
ATOM
5034
C
ALA
A
15
β20.199
9.592
34.866
1.00
11.68
A
C
ATOM
5035
O
ALA
A
15
β21.085
10.423
34.658
1.00
11.89
A
O
ATOM
5036
N
GLU
A
16
β19.209
9.795
35.727
1.00
13.81
A
N
ATOM
5037
CA
GLU
A
16
β19.141
11.007
36.534
1.00
13.28
A
C
ATOM
5038
CB
GLU
A
16
β17.877
10.986
37.399
1.00
12.67
A
C
ATOM
5039
CG
GLU
A
16
β17.971
11.841
38.672
1.00
13.36
A
C
ATOM
5040
CD
GLU
A
16
β19.146
11.457
39.575
1.00
13.41
A
C
ATOM
5041
OE1
GLU
A
16
β19.695
10.345
39.422
1.00
12.47
A
O
ATOM
5042
OE2
GLU
A
16
β19.512
12.266
40.452
1.00
14.67
A
O
ATOM
5043
C
GLU
A
16
β19.216
12.314
35.748
1.00
13.25
A
C
ATOM
5044
O
GLU
A
16
β19.903
13.245
36.167
1.00
11.55
A
O
ATOM
5045
N
ILE
A
17
β18.521
12.393
34.614
1.00
12.65
A
N
ATOM
5046
CA
ILE
A
17
β18.549
13.621
33.823
1.00
12.45
A
C
ATOM
5047
CB
ILE
A
17
β17.659
13.507
32.548
1.00
11.09
A
C
ATOM
5048
CG2
ILE
A
17
β18.158
12.384
31.642
1.00
9.92
A
C
ATOM
5049
CG1
ILE
A
17
β17.663
14.836
31.790
1.00
11.02
A
C
ATOM
5050
CD1
ILE
A
17
β17.127
16.025
32.594
1.00
13.12
A
C
ATOM
5051
C
ILE
A
17
β19.981
13.984
33.430
1.00
12.64
A
C
ATOM
5052
O
ILE
A
17
β20.348
15.155
33.421
1.00
13.53
A
O
ATOM
5242
N
TRP
A
39
β24.802
β7.318
35.073
1.00
35.03
A
N
ATOM
5243
CA
TRP
A
39
β24.074
β6.905
33.874
1.00
33.95
A
C
ATOM
5244
CB
TRP
A
39
β22.586
β6.705
34.193
1.00
30.71
A
C
ATOM
5245
G
TRP
A
39
β21.787
β6.208
33.021
1.00
27.71
A
C
ATOM
5246
CD2
TRP
A
39
β22.182
β5.206
32.072
1.00
26.24
A
C
ATOM
5247
CE2
TRP
A
39
β21.134
β5.085
31.130
1.00
27.24
A
C
ATOM
5248
CE3
TRP
A
39
β23.319
β4.401
31.925
1.00
25.00
A
C
ATOM
5249
CD1
TRP
A
39
β20.549
β6.637
32.630
1.00
28.16
A
C
ATOM
5250
NE1
TRP
A
39
β20.152
β5.969
31.493
1.00
28.63
A
N
ATOM
5251
CZ2
TRP
A
39
β21.191
β4.191
30.054
1.00
26.14
A
C
ATOM
5252
CZ3
TRP
A
39
β23.377
β3.511
30.850
1.00
24.88
A
C
ATOM
5253
CH2
TRP
A
39
β22.318
β3.416
29.931
1.00
25.30
A
C
ATOM
5254
C
TRP
A
39
β24.217
β7.861
32.683
1.00
34.33
A
C
ATOM
5255
O
TRP
A
39
β24.633
β7.451
31.600
1.00
34.30
A
O
ATOM
5256
N
PRO
A
40
β23.880
β9.149
32.869
1.00
35.19
A
N
ATOM
5257
CD
PRO
A
40
β23.513
β9.824
34.128
1.00
35.28
A
C
ATOM
5258
CA
PRO
A
40
β23.985
β10.120
31.775
1.00
35.54
A
C
ATOM
5259
CB
PRO
A
40
β23.906
β11.460
32.499
1.00
36.12
A
C
ATOM
5260
CG
PRO
A
40
β22.984
β11.156
33.638
1.00
36.50
A
C
ATOM
5261
C
PRO
A
40
β25.259
β9.985
30.946
1.00
35.56
A
C
ATOM
5262
O
PRO
A
40
β25.200
β9.824
29.727
1.00
36.61
A
O
ATOM
5263
N
GLU
A
41
β26.406
β10.043
31.614
1.00
34.82
A
N
ATOM
5264
CA
GLU
A
41
β27.693
β9.942
30.935
1.00
35.20
A
C
ATOM
5265
CB
GLU
A
41
β28.833
β10.189
31.931
1.00
37.14
A
C
ATOM
5266
CG
GLU
A
41
β30.221
β10.044
31.328
1.00
41.54
A
C
ATOM
5267
CD
GLU
A
41
β30.489
β11.046
30.219
1.00
44.14
A
C
ATOM
5268
OE1
GLU
A
41
β31.529
β10.915
29.536
1.00
46.32
A
O
ATOM
5269
OE2
GLU
A
41
β29.665
β11.967
30.030
1.00
45.36
A
O
ATOM
5270
C
GLU
A
41
β27.911
β8.603
30.237
1.00
33.75
A
C
ATOM
5271
O
GLU
A
41
β28.460
β8.553
29.135
1.00
34.40
A
O
ATOM
5272
N
ILE
A
42
β27.483
β7.521
30.880
1.00
31.53
A
N
ATOM
5273
CA
ILE
A
42
β27.648
β6.181
30.322
1.00
28.99
A
C
ATOM
5274
CB
ILE
A
42
β27.401
β5.106
31.402
1.00
28.48
A
C
ATOM
5275
CG2
ILE
A
42
β27.689
β3.721
30.833
1.00
27.91
A
C
ATOM
5276
CG1
ILE
A
42
β28.304
β5.369
32.608
1.00
27.61
A
C
ATOM
5277
CD1
ILE
A
42
β27.975
β4.530
33.821
1.00
29.35
A
C
ATOM
5278
C
ILE
A
42
β26.709
β5.926
29.143
1.00
27.64
A
C
ATOM
5279
O
ILE
A
42
β27.114
β5.355
28.129
1.00
27.10
A
O
ATOM
5280
N
LYS
A
43
β25.459
β6.353
29.283
1.00
26.84
A
N
ATOM
5281
CA
LYS
A
43
β24.457
β6.173
28.237
1.00
27.71
A
C
ATOM
5282
CB
LYS
A
43
β23.160
β6.886
28.629
1.00
26.22
A
C
ATOM
5283
CG
LYS
A
43
β22.062
β6.814
27.579
1.00
23.72
A
C
ATOM
5284
CD
LYS
A
43
β20.871
β7.669
27.981
1.00
22.67
A
C
ATOM
5285
CE
LYS
A
43
β19.747
β7.576
26.965
1.00
23.33
A
C
ATOM
5286
NZ
LYS
A
43
β19.134
β6.217
26.936
1.00
21.56
A
N
ATOM
5287
C
LYS
A
43
β24.940
β6.708
26.893
1.00
28.75
A
C
ATOM
5288
O
LYS
A
43
β24.719
β6.090
25.852
1.00
28.75
A
O
ATOM
5328
N
GLY
A
49
β22.268
β3.248
23.763
1.00
15.23
A
N
ATOM
5329
CA
GLY
A
49
β21.927
β3.903
25.015
1.00
15.04
A
C
ATOM
5330
C
GLY
A
49
β21.064
β3.144
26.005
1.00
15.33
A
C
ATOM
5331
O
GLY
A
49
β20.313
β3.754
26.768
1.00
15.11
A
O
ATOM
5332
N
LYS
A
50
β21.169
β1.821
26.007
1.00
13.57
A
N
ATOM
5333
CA
LYS
A
50
β20.380
β1.008
26.926
1.00
14.57
A
C
ATOM
5334
CB
LYS
A
50
β19.259
β0.274
26.173
1.00
15.57
A
C
ATOM
5335
CG
LYS
A
50
β18.310
β1.166
25.391
1.00
18.60
A
C
ATOM
5336
CD
LYS
A
50
β17.505
β2.069
26.308
1.00
21.95
A
C
ATOM
5337
CE
LYS
A
50
β16.603
β2.992
25.504
1.00
24.43
A
C
ATOM
5338
NZ
LYS
A
50
β15.681
β2.218
24.631
1.00
25.99
A
N
ATOM
5339
C
LYS
A
50
β21.246
0.030
27.625
1.00
14.42
A
C
ATOM
5340
O
LYS
A
50
β22.253
0.488
27.081
1.00
14.19
A
O
ATOM
5341
N
ILE
A
51
β20.848
0.394
28.840
1.00
14.37
A
N
ATOM
5342
CA
ILE
A
51
β21.553
1.416
29.597
1.00
14.74
A
C
ATOM
5343
CB
ILE
A
51
β22.203
0.840
30.876
1.00
15.30
A
C
ATOM
5344
CG2
ILE
A
51
β23.403
β0.008
30.497
1.00
17.79
A
C
ATOM
5345
CG1
ILE
A
51
β21.187
0.020
31.675
1.00
15.08
A
C
ATOM
5346
CD1
ILE
A
51
β21.764
β0.585
32.950
1.00
15.84
A
C
ATOM
5347
C
ILE
A
51
β20.526
2.490
29.949
1.00
14.66
A
C
ATOM
5348
O
ILE
A
51
β19.324
2.232
29.931
1.00
16.06
A
O
ATOM
5349
N
PRO
A
52
β20.982
3.700
30.299
1.00
15.26
A
N
ATOM
5350
CD
PRO
A
52
β20.083
4.841
30.562
1.00
16.04
A
C
ATOM
5351
CA
PRO
A
52
β22.379
4.124
30.396
1.00
15.40
A
C
ATOM
5352
CB
PRO
A
52
β22.276
5.409
31.197
1.00
15.83
A
C
ATOM
5353
CG
PRO
A
52
β21.045
6.024
30.593
1.00
15.77
A
C
ATOM
5354
C
PRO
A
52
β23.101
4.365
29.080
1.00
16.83
A
C
ATOM
5355
O
PRO
A
52
β22.492
4.484
28.015
1.00
14.90
A
O
ATOM
5356
N
ILE
A
53
β24.420
4.438
29.188
1.00
17.77
A
N
ATOM
5357
CA
ILE
A
53
β25.288
4.730
28.067
1.00
18.90
A
C
ATOM
5358
CB
ILE
A
53
β26.045
3.483
27.563
1.00
20.61
A
C
ATOM
5359
CG2
ILE
A
53
β25.054
2.435
27.075
1.00
20.84
A
C
ATOM
5360
CG1
ILE
A
53
β26.938
2.928
28.675
1.00
21.82
A
C
ATOM
5361
CD1
ILE
A
53
β27.891
1.842
28.211
1.00
24.03
A
C
ATOM
5362
C
ILE
A
53
β26.286
5.708
28.662
1.00
18.88
A
C
ATOM
5363
O
ILE
A
53
β26.494
5.722
29.878
1.00
18.43
A
O
ATOM
5423
N
HIS
A
62
β24.373
6.192
23.498
1.00
15.70
A
N
ATOM
5424
CA
HIS
A
62
β23.236
5.561
24.160
1.00
15.77
A
C
ATOM
5425
CB
HIS
A
62
β22.957
4.167
23.568
1.00
15.57
A
C
ATOM
5426
CG
HIS
A
62
β22.517
4.179
22.134
1.00
14.35
A
C
ATOM
5427
CD2
HIS
A
62
β21.358
3.778
21.556
1.00
15.17
A
C
ATOM
5428
ND1
HIS
A
62
β23.332
4.598
21.104
1.00
17.10
A
N
ATOM
5429
CE1
HIS
A
62
β22.697
4.451
19.953
1.00
14.96
A
C
ATOM
5430
NE2
HIS
A
62
β21.498
3.955
20.200
1.00
15.48
A
N
ATOM
5431
C
HIS
A
62
β21.988
6.437
24.080
1.00
14.50
A
C
ATOM
5432
O
HIS
A
62
β22.007
7.489
23.442
1.00
13.29
A
O
ATOM
5433
N
GLN
A
63
β20.913
5.997
24.734
1.00
13.87
A
N
ATOM
5434
CA
GLN
A
63
β19.654
6.740
24.764
1.00
12.90
A
C
ATOM
5435
CB
GLN
A
63
β19.224
7.137
23.345
1.00
12.53
A
C
ATOM
5436
CG
GLN
A
63
β18.581
6.001
22.545
1.00
11.52
A
C
ATOM
5437
CD
GLN
A
63
β17.268
5.533
23.160
1.00
12.20
A
C
ATOM
5438
OE1
GLN
A
63
β16.730
6.176
24.062
1.00
10.43
A
O
ATOM
5439
NE2
GLN
A
63
β16.741
4.421
22.664
1.00
9.56
A
N
ATOM
5440
C
GLN
A
63
β19.805
7.976
25.653
1.00
13.56
A
C
ATOM
5441
O
GLN
A
63
β20.476
8.947
25.289
1.00
14.92
A
O
ATOM
5442
N
SER
A
64
β19.167
7.924
26.817
1.00
10.97
A
N
ATOM
5443
CA
SER
A
64
β19.236
8.993
27.807
1.00
10.05
A
C
ATOM
5444
CB
SER
A
64
β18.322
8.658
28.995
1.00
9.89
A
C
ATOM
5445
OG
SER
A
64
β16.955
8.727
28.627
1.00
8.82
A
O
ATOM
5446
C
SER
A
64
β18.932
10.411
27.323
1.00
8.80
A
C
ATOM
5447
O
SER
A
64
β19.674
11.339
27.636
1.00
9.79
A
O
ATOM
5448
N
LEU
A
65
β17.853
10.586
26.565
1.00
8.85
A
N
ATOM
5449
CA
LEU
A
65
β17.483
11.917
26.091
1.00
8.19
A
C
ATOM
5450
CB
LEU
A
65
β16.009
11.933
25.671
1.00
7.83
A
C
ATOM
5451
CG
LEU
A
65
β15.054
11.409
26.757
1.00
11.60
A
C
ATOM
5452
CD1
LEU
A
65
β13.618
11.479
26.253
1.00
11.43
A
C
ATOM
5453
CD2
LEU
A
65
β15.220
12.226
28.041
1.00
8.48
A
C
ATOM
5454
C
LEU
A
65
β18.374
12.419
24.956
1.00
10.81
A
C
ATOM
5455
O
LEU
A
65
β18.539
13.627
24.779
1.00
11.65
A
O
ATOM
5662
N
ASP
A
93
β9.664
14.664
25.566
1.00
7.26
A
N
ATOM
5663
CA
ASP
A
93
β9.071
13.449
25.009
1.00
6.80
A
C
ATOM
5664
CB
ASP
A
93
β9.016
13.526
23.476
1.00
7.94
A
C
ATOM
5665
CG
ASP
A
93
β10.318
13.092
22.823
1.00
9.46
A
C
ATOM
5666
OD1
ASP
A
93
β10.361
12.988
21.577
1.00
10.43
A
O
ATOM
5667
OD2
ASP
A
93
β11.302
12.855
23.556
1.00
6.66
A
O
ATOM
5668
C
ASP
A
93
β7.678
13.144
25.562
1.00
8.24
A
C
ATOM
5669
O
ASP
A
93
β7.325
11.979
25.751
1.00
8.03
A
O
ATOM
5670
N
THR
A
94
β6.879
14.179
25.808
1.00
7.87
A
N
ATOM
5671
CA
THR
A
94
β5.541
13.973
26.354
1.00
7.89
A
C
ATOM
5672
CB
THR
A
94
β4.753
15.305
26.444
1.00
8.49
A
C
ATOM
5673
OG1
THR
A
94
β4.329
15.693
25.125
1.00
8.47
A
O
ATOM
5674
CG2
THR
A
94
β3.520
15.155
27.342
1.00
8.64
A
C
ATOM
5675
C
THR
A
94
β5.679
13.342
27.740
1.00
8.60
A
C
ATOM
5676
O
THR
A
94
β4.912
12.455
28.110
1.00
8.25
A
O
ATOM
5677
N
LEU
A
95
β6.669
13.797
28.499
1.00
8.02
A
N
ATOM
5678
CA
LEU
A
95
β6.905
13.248
29.826
1.00
7.48
A
C
ATOM
5679
CB
LEU
A
95
β7.884
14.135
30.606
1.00
6.39
A
C
ATOM
5680
CG
LEU
A
95
β7.345
15.483
31.102
1.00
6.45
A
C
ATOM
5681
CD1
LEU
A
95
β8.480
16.323
31.676
1.00
7.27
A
C
ATOM
5682
CD2
LEU
A
95
β6.270
15.244
32.156
1.00
8.71
A
C
ATOM
5683
C
LEU
A
95
β7.464
11.829
29.700
1.00
8.84
A
C
ATOM
5684
O
LEU
A
95
β7.013
10.921
30.394
1.00
6.72
A
O
ATOM
5685
N
ASP
A
96
β8.426
11.639
28.794
1.00
9.13
A
N
ATOM
5686
CA
ASP
A
96
β9.042
10.328
28.600
1.00
8.40
A
C
ATOM
5687
CB
ASP
A
96
β10.213
10.421
27.614
1.00
9.89
A
C
ATOM
5688
CG
ASP
A
96
β11.200
9.271
27.768
1.00
8.95
A
C
ATOM
5689
OD1
ASP
A
96
β11.674
9.046
28.903
1.00
11.48
A
O
ATOM
5690
OD2
ASP
A
96
β11.515
8.599
26.761
1.00
8.48
A
O
ATOM
5691
C
ASP
A
96
β8.029
9.294
28.113
1.00
11.25
A
C
ATOM
5692
O
ASP
A
96
β8.083
8.129
28.516
1.00
11.68
A
O
ATOM
5693
N
ASP
A
97
β7.107
9.714
27.249
1.00
10.40
A
N
ATOM
5694
CA
ASP
A
97
β6.074
8.815
26.748
1.00
10.66
A
C
ATOM
5695
CB
ASP
A
97
β5.108
9.552
25.815
1.00
9.42
A
C
ATOM
5696
CG
ASP
A
97
β5.684
9.804
24.429
1.00
10.69
A
C
ATOM
5697
OD1
ASP
A
97
β5.100
10.644
23.708
1.00
8.34
A
O
ATOM
5698
OD2
ASP
A
97
β6.693
9.166
24.050
1.00
9.39
A
O
ATOM
5699
C
ASP
A
97
β5.266
8.241
27.914
1.00
10.28
A
C
ATOM
5700
O
ASP
A
97
β5.013
7.039
27.972
1.00
9.67
A
O
ATOM
5701
N
PHE
A
98
β4.856
9.106
28.839
1.00
11.06
A
N
ATOM
5702
CA
PHE
A
98
β4.057
8.667
29.984
1.00
13.17
A
C
ATOM
5703
CB
PHE
A
98
β3.508
9.871
30.767
1.00
12.79
A
C
ATOM
5704
CG
PHE
A
98
β2.540
9.487
31.861
1.00
14.46
A
C
ATOM
5705
CD1
PHE
A
98
β1.365
8.800
31.558
1.00
14.40
A
C
ATOM
5706
CD2
PHE
A
98
β2.817
9.781
33.191
1.00
15.98
A
C
ATOM
5707
CE1
PHE
A
98
β0.480
8.409
32.568
1.00
17.26
A
C
ATOM
5708
CE2
PHE
A
98
β1.938
9.394
34.214
1.00
16.31
A
C
ATOM
5709
CZ
PHE
A
98
β0.769
8.706
33.899
1.00
14.31
A
C
ATOM
5710
C
PHE
A
98
β4.828
7.754
30.935
1.00
14.11
A
C
ATOM
5711
O
PHE
A
98
β4.308
6.731
31.381
1.00
14.82
A
O
ATOM
5712
N
MET
A
99
β6.063
8.125
31.252
1.00
14.73
A
N
ATOM
5713
CA
MET
A
99
β6.886
7.318
32.149
1.00
14.22
A
C
ATOM
5714
CB
MET
A
99
β8.225
8.013
32.420
1.00
15.31
A
C
ATOM
5715
CG
MET
A
99
β8.121
9.374
33.109
1.00
15.68
A
C
ATOM
5716
SD
MET
A
99
β7.267
9.310
34.694
1.00
15.84
A
S
ATOM
5717
CE
MET
A
99
β8.515
8.541
35.722
1.00
16.08
A
C
ATOM
5718
C
MET
A
99
β7.150
5.939
31.548
1.00
16.86
A
C
ATOM
5719
O
MET
A
99
β7.220
4.939
32.267
1.00
14.67
A
O
ATOM
5720
N
SER
A
100
β7.292
5.892
30.225
1.00
16.11
A
N
ATOM
5721
CA
SER
A
100
β7.561
4.641
29.523
1.00
16.96
A
C
ATOM
5722
CB
SER
A
100
β8.084
4.936
28.115
1.00
16.86
A
C
ATOM
5723
OG
SER
A
100
β9.356
5.556
28.184
1.00
16.40
A
O
ATOM
5724
C
SER
A
100
β6.350
3.717
29.442
1.00
19.01
A
C
ATOM
5725
O
SER
A
100
β6.489
2.528
29.149
1.00
19.47
A
O
ATOM
5726
N
CYS
A
101
β5.166
4.262
29.697
1.00
20.58
A
N
ATOM
5727
CA
CYS
A
101
β3.944
3.464
29.665
1.00
23.67
A
C
ATOM
5728
CB
CYS
A
101
β2.707
4.368
29.693
1.00
26.07
A
C
ATOM
5729
SG
CYS
A
101
β2.263
5.097
28.099
1.00
30.40
A
S
ATOM
5730
C
CYS
A
101
β3.876
2.484
30.836
1.00
23.47
A
C
ATOM
5731
O
CYS
A
101
β3.257
1.426
30.729
1.00
24.00
A
O
ATOM
5732
N
PHE
A
102
β4.504
2.833
31.953
1.00
23.47
A
N
ATOM
5733
CA
PHE
A
102
β4.485
1.955
33.117
1.00
24.57
A
C
ATOM
5734
CB
PHE
A
102
β5.012
2.681
34.360
1.00
22.30
A
C
ATOM
5735
CG
PHE
A
102
β4.128
3.798
34.832
1.00
21.46
A
C
ATOM
5736
CD1
PHE
A
102
β4.099
5.014
34.158
1.00
20.64
A
C
ATOM
5737
CD2
PHE
A
102
β3.313
3.631
35.949
1.00
20.02
A
C
ATOM
5738
CE1
PHE
A
102
β3.267
6.055
34.590
1.00
21.12
A
C
ATOM
5739
CE2
PHE
A
102
β2.480
4.662
36.387
1.00
20.36
A
C
ATOM
5740
CZ
PHE
A
102
β2.458
5.875
35.705
1.00
18.32
A
C
ATOM
5741
C
PHE
A
102
β5.313
0.698
32.881
1.00
25.48
A
C
ATOM
5742
O
PHE
A
102
β6.423
0.765
32.358
1.00
25.08
A
O
ATOM
5743
N
PRO
A
103
β4.773
β0.471
33.259
1.00
27.90
A
N
ATOM
5744
CD
PRO
A
103
β3.398
β0.682
33.750
1.00
27.31
A
C
ATOM
5745
CA
PRO
A
103
β5.466
β1.751
33.090
1.00
29.68
A
C
ATOM
5746
CB
PRO
A
103
β4.323
β2.753
33.124
1.00
28.70
A
C
ATOM
5747
CG
PRO
A
103
β3.410
β2.145
34.142
1.00
28.84
A
C
ATOM
5748
C
PRO
A
103
β6.471
β1.975
34.220
1.00
31.64
A
C
ATOM
5749
O
PRO
A
103
β6.208
β2.740
35.150
1.00
32.46
A
O
ATOM
5750
N
TRP
A
104
β7.619
β1.308
34.132
1.00
33.14
A
N
ATOM
5751
CA
TRP
A
104
β8.652
β1.416
35.157
1.00
34.92
A
C
ATOM
5752
CB
TRP
A
104
β9.740
β0.360
34.936
1.00
34.59
A
C
ATOM
5753
CG
TRP
A
104
β9.223
1.041
34.784
1.00
33.67
A
C
ATOM
5754
CD2
TRP
A
104
β8.909
1.959
35.838
1.00
32.46
A
C
ATOM
5755
CE2
TRP
A
104
β8.451
3.149
35.233
1.00
33.36
A
C
ATOM
5756
CE3
TRP
A
104
β8.970
1.891
37.237
1.00
32.51
A
C
ATOM
5757
CD1
TRP
A
104
β8.949
1.692
33.615
1.00
33.31
A
C
ATOM
5758
NE1
TRP
A
104
β8.486
2.960
33.876
1.00
33.69
A
N
ATOM
5759
CZ2
TRP
A
104
β8.057
4.265
35.980
1.00
33.19
A
C
ATOM
5760
CZ3
TRP
A
104
β8.577
3.002
37.979
1.00
31.26
A
C
ATOM
5761
CH2
TRP
A
104
β8.127
4.171
37.347
1.00
32.36
A
C
ATOM
5762
C
TRP
A
104
β9.314
β2.787
35.225
1.00
36.55
A
C
ATOM
5763
O
TRP
A
104
β9.542
β3.317
36.312
1.00
36.03
A
O
ATOM
5764
N
ALA
A
105
β9.629
β3.353
34.064
1.00
39.05
A
N
ATOM
5765
CA
ALA
A
105
β10.285
β4.657
34.001
1.00
41.04
A
C
ATOM
5766
CB
ALA
A
105
β11.224
β4.709
32.801
1.00
41.47
A
C
ATOM
5767
C
ALA
A
105
β9.293
β5.812
33.936
1.00
42.49
A
C
ATOM
5768
O
ALA
A
105
β9.615
β6.891
33.436
1.00
43.00
A
O
ATOM
5769
N
GLU
A
106
β8.087
β5.583
34.443
1.00
43.51
A
N
ATOM
5770
CA
GLU
A
106
β7.055
β6.610
34.442
1.00
44.47
A
C
ATOM
5771
CB
GLU
A
106
β5.669
β5.960
34.381
1.00
44.70
A
C
ATOM
5772
CG
GLU
A
106
β4.502
β6.940
34.373
1.00
45.21
A
C
ATOM
5773
CD
GLU
A
106
β4.626
β7.993
33.289
1.00
46.80
A
C
ATOM
5774
OE1
GLU
A
106
β5.375
β8.974
33.490
1.00
47.31
A
O
ATOM
5775
OE2
GLU
A
106
β3.982
β7.837
32.230
1.00
46.33
A
O
ATOM
5776
GLU
A
106
β7.170
β7.483
35.688
1.00
44.69
A
C
ATOM
5777
O
GLU
A
106
β7.174
β6.980
36.812
1.00
43.85
A
O
ATOM
5778
N
LYS
A
107
β7.275
β8.791
35.477
1.00
46.22
A
N
ATOM
5779
CA
LYS
A
107
β7.386
β9.744
36.576
1.00
47.90
A
C
ATOM
5780
CB
LYS
A
107
β8.160
β10.985
36.124
1.00
48.02
A
C
ATOM
5781
CG
LYS
A
107
β9.649
β10.743
35.925
1.00
48.88
A
C
ATOM
5782
CD
LYS
A
107
β10.315
β10.333
37.233
1.00
49.71
A
C
ATOM
5783
CE
LYS
A
107
β11.799
β10.060
37.043
1.00
50.86
A
C
ATOM
5784
NZ
LYS
A
107
β12.534
β11.251
36.534
1.00
51.17
A
N
ATOM
5785
C
LYS
A
107
β6.010
β10.148
37.096
1.00
48.88
A
C
ATOM
5786
O
LYS
A
107
β5.847
β10.426
38.284
1.00
49.63
A
O
ATOM
5787
N
LYS
A
108
β5.025
β10.179
36.204
1.00
49.39
A
N
ATOM
5788
CA
LYS
A
108
β3.662
β10.534
36.584
1.00
50.95
A
C
ATOM
5789
CB
LYS
A
108
β2.780
β10.649
35.338
1.00
50.92
A
C
ATOM
5790
CG
LYS
A
108
β3.244
β11.706
34.349
1.00
51.30
A
C
ATOM
5791
CD
LYS
A
108
β2.370
β11.744
33.100
1.00
51.21
A
C
ATOM
5792
CE
LYS
A
108
β2.474
β10.450
32.306
1.00
51.88
A
C
ATOM
5793
NZ
LYS
A
108
β1.733
β10.517
31.015
1.00
51.47
A
N
ATOM
5794
C
LYS
A
108
β3.115
β9.452
37.514
1.00
51.93
A
C
ATOM
5795
O
LYS
A
108
β2.605
β8.428
37.057
1.00
52.21
A
O
ATOM
5796
N
GLN
A
109
β3.228
β9.687
38.818
1.00
53.19
A
N
ATOM
5797
CA
GLN
A
109
β2.770
β8.734
39.827
1.00
54.34
A
C
ATOM
5798
CB
GLN
A
109
β3.029
β9.293
41.229
1.00
55.53
A
C
ATOM
5799
CG
GLN
A
109
β2.808
β8.292
42.359
1.00
57.97
A
C
ATOM
5800
CD
GLN
A
109
β3.896
β7.230
42.433
1.00
59.38
A
C
ATOM
5801
OE1
GLN
A
109
β3.833
β6.318
43.260
1.00
60.01
A
O
ATOM
5802
NE2
GLN
A
109
β4.903
β7.349
41.572
1.00
59.24
A
N
ATOM
5803
C
GLN
A
109
β1.291
β8.372
39.689
1.00
53.97
A
C
ATOM
5804
O
GLN
A
109
β0.900
β7.231
39.939
1.00
54.03
A
O
ATOM
5805
N
ASP
A
110
β0.473
β9.344
39.296
1.00
53.79
A
N
ATOM
5806
CA
ASP
A
110
0.961
β9.120
39.136
1.00
53.28
A
C
ATOM
5807
CB
ASP
A
110
1.687
β10.460
38.967
1.00
54.50
A
C
ATOM
5808
CG
ASP
A
110
1.180
β11.256
37.777
1.00
56.41
A
C
ATOM
5809
OD1
ASP
A
110
β0.040
β11.516
37.708
1.00
57.39
A
O
ATOM
5810
OD2
ASP
A
110
2.005
β11.626
36.913
1.00
57.49
A
O
ATOM
5811
C
ASP
A
110
1.276
β8.203
37.956
1.00
52.12
A
C
ATOM
5812
O
ASP
A
110
2.309
β7.532
37.939
1.00
52.35
A
O
ATOM
5813
N
VAL
A
111
0.381
β8.173
36.975
1.00
50.53
A
N
ATOM
5814
CA
VAL
A
111
0.565
β7.340
35.792
1.00
48.09
A
C
ATOM
5815
CB
VAL
A
111
β0.020
β8.032
34.541
1.00
47.90
A
C
ATOM
5816
CG1
VAL
A
111
0.175
β7.153
33.313
1.00
47.07
A
C
ATOM
5817
CG2
VAL
A
111
0.649
β9.382
34.343
1.00
46.18
A
C
ATOM
5818
C
VAL
A
111
β0.106
β5.980
35.973
1.00
47.23
A
C
ATOM
5819
O
VAL
A
111
0.392
β4.959
35.497
1.00
46.02
A
O
ATOM
5820
N
LYS
A
112
β1.237
β5.974
36.670
1.00
46.23
A
N
ATOM
5821
CA
LYS
A
112
β1.981
β4.746
36.918
1.00
45.70
A
C
ATOM
5822
CB
LYS
A
112
β3.328
β5.076
37.563
1.00
45.91
A
C
ATOM
5823
CG
LYS
A
112
β4.205
β3.866
37.828
1.00
47.00
A
C
ATOM
5824
CD
LYS
A
112
β5.587
β4.288
38.294
1.00
46.65
A
C
ATOM
5825
CE
LYS
A
112
β6.505
β3.093
38.472
1.00
47.06
A
C
ATOM
5826
NZ
LYS
A
112
β7.882
β3.530
38.822
1.00
47.01
A
N
ATOM
5827
C
LYS
A
112
β1.197
β3.793
37.815
1.00
45.36
A
C
ATOM
5828
O
LYS
A
112
β1.044
β2.611
37.499
1.00
43.76
A
O
ATOM
5829
N
GLU
A
113
β0.700
β4.316
38.931
1.00
45.30
A
N
ATOM
5830
CA
GLU
A
113
0.065
β3.520
39.885
1.00
45.81
A
C
ATOM
5831
CB
GLU
A
113
0.434
β4.377
41.100
1.00
46.58
A
C
ATOM
5832
CG
GLU
A
113
0.985
β3.602
42.292
1.00
46.95
A
C
ATOM
5833
CD
GLU
A
113
β0.079
β2.797
43.024
1.00
47.25
A
C
ATOM
5834
OE1
GLU
A
113
0.232
β2.252
44.104
1.00
47.79
A
O
ATOM
5835
OE2
GLU
A
113
β1.222
β2.708
42.526
1.00
46.47
A
O
ATOM
5836
C
GLU
A
113
1.335
β2.963
39.244
1.00
45.70
A
C
ATOM
5837
O
GLU
A
113
1.734
β1.832
39.520
1.00
45.29
A
O
ATOM
5838
N
GLN
A
114
1.961
β3.764
38.386
1.00
45.03
A
N
ATOM
5839
CA
GLN
A
114
3.188
β3.364
37.703
1.00
44.59
A
C
ATOM
5840
CB
GLN
A
114
3.757
β4.554
36.919
1.00
46.95
A
C
ATOM
5841
CG
GLN
A
114
5.090
β4.301
36.224
1.00
49.65
A
C
ATOM
5842
CD
GLN
A
114
4.949
β3.515
34.933
1.00
51.80
A
C
ATOM
5843
OE1
GLN
A
114
4.223
β3.920
34.024
1.00
54.22
A
O
ATOM
5844
NE2
GLN
A
114
5.650
β2.389
34.842
1.00
52.38
A
N
ATOM
5845
C
GLN
A
114
2.956
β2.179
36.767
1.00
43.31
A
C
ATOM
5846
O
GLN
A
114
3.720
β1.214
36.778
1.00
43.59
A
O
ATOM
5847
N
MET
A
115
1.902
β2.252
35.960
1.00
40.98
A
N
ATOM
5848
CA
MET
A
115
1.586
β1.175
35.026
1.00
38.92
A
C
ATOM
5849
CB
MET
A
115
0.543
β1.646
34.006
1.00
40.82
A
C
ATOM
5850
CG
MET
A
115
0.066
β0.553
33.052
1.00
43.23
A
C
ATOM
5851
SD
MET
A
115
1.400
0.229
32.107
1.00
46.86
A
S
ATOM
5852
CE
MET
A
115
0.903
β0.150
30.414
1.00
46.99
A
C
ATOM
5853
C
MET
A
115
1.080
0.073
35.750
1.00
36.12
A
C
ATOM
5854
O
MET
A
115
1.414
1.195
35.366
1.00
34.59
A
O
ATOM
5855
N
PHE
A
116
0.277
β0.124
36.793
1.00
33.79
A
N
ATOM
5856
CA
PHE
A
116
β0.260
0.997
37.563
1.00
31.55
A
C
ATOM
5857
CB
PHE
A
116
β1.101
0.496
38.740
1.00
29.74
A
C
ATOM
5858
CG
PHE
A
116
β2.580
0.648
38.544
1.00
26.92
A
C
ATOM
5859
CD1
PHE
A
116
β3.277
β0.205
37.697
1.00
26.13
A
C
ATOM
5860
CD2
PHE
A
116
β3.280
1.647
39.214
1.00
25.49
A
C
ATOM
5861
CE1
PHE
A
116
β4.652
β0.069
37.520
1.00
25.62
A
C
ATOM
5862
CE2
PHE
A
116
β4.655
1.795
39.045
1.00
24.62
A
C
ATOM
5863
CZ
PHE
A
116
β5.343
0.935
38.196
1.00
25.52
A
C
ATOM
5864
C
PHE
A
116
0.852
1.885
38.108
1.00
31.56
A
C
ATOM
5865
O
PHE
A
116
0.850
3.100
37.905
1.00
29.53
A
O
ATOM
6152
N
TYR
A
152
β13.728
17.655
33.722
1.00
8.61
A
N
ATOM
6153
CA
TYR
A
152
β13.021
16.402
33.504
1.00
9.79
A
C
ATOM
6154
CB
TYR
A
152
β12.841
16.120
32.003
1.00
7.44
A
C
ATOM
6155
CG
TYR
A
152
β12.799
14.634
31.704
1.00
8.27
A
C
ATOM
6156
CD1
TYR
A
152
β13.773
13.778
32.225
1.00
8.38
A
C
ATOM
6157
CE1
TYR
A
152
β13.742
12.403
31.973
1.00
10.32
A
C
ATOM
6158
CD2
TYR
A
152
β11.791
14.080
30.919
1.00
5.95
A
C
ATOM
6159
CE2
TYR
A
152
β11.751
12.704
30.659
1.00
8.41
A
C
ATOM
6160
CZ
TYR
A
152
β12.729
11.873
31.191
1.00
8.47
A
C
ATOM
6161
OH
TYR
A
152
β12.695
10.517
30.951
1.00
9.30
A
O
ATOM
6162
C
TYR
A
152
β11.671
16.387
34.209
1.00
10.81
A
C
ATOM
6163
O
TYR
A
152
β11.237
15.344
34.695
1.00
13.37
A
O
ATOM
6164
N
TRP
A
153
β11.002
17.536
34.274
1.00
11.77
A
N
ATOM
6165
CA
TRP
A
153
β9.715
17.589
34.964
1.00
12.66
A
C
ATOM
6166
CB
TRP
A
153
β9.082
18.981
34.855
1.00
13.54
A
C
ATOM
6167
CG
TRP
A
153
β8.073
19.251
35.950
1.00
13.64
A
C
ATOM
6168
CD2
TRP
A
153
β6.880
18.503
36.230
1.00
12.79
A
C
ATOM
6169
CE2
TRP
A
153
β6.280
19.084
37.372
1.00
13.87
A
C
ATOM
6170
CE3
TRP
A
153
β6.260
17.400
35.629
1.00
14.97
A
C
ATOM
6171
CD1
TRP
A
153
β8.143
20.228
36.906
1.00
14.04
A
C
ATOM
6172
NE1
TRP
A
153
β7.071
20.132
37.763
1.00
14.10
A
N
ATOM
6173
CZ2
TRP
A
153
β5.088
18.596
37.927
1.00
12.50
A
C
ATOM
6174
CZ3
TRP
A
153
β5.072
16.914
36.183
1.00
14.36
A
C
ATOM
6175
CH2
TRP
A
153
β4.502
17.516
37.321
1.00
14.19
A
C
ATOM
6176
C
TRP
A
153
β9.878
17.232
36.441
1.00
11.85
A
C
ATOM
6177
O
TRP
A
153
β9.107
16.434
36.981
1.00
12.51
A
O
ATOM
6178
N
GLU
A
154
β10.883
17.817
37.089
1.00
11.73
A
N
ATOM
6179
CA
GLU
A
154
β11.134
17.564
38.512
1.00
10.94
A
C
ATOM
6180
CB
GLU
A
154
β12.231
18.510
39.027
1.00
11.59
A
C
ATOM
6181
CG
GLU
A
154
β12.404
18.521
40.546
1.00
11.01
A
C
ATOM
6182
CD
GLU
A
154
β13.332
17.431
41.059
1.00
16.21
A
C
ATOM
6183
OE1
GLU
A
154
β13.328
17.170
42.284
1.00
14.24
A
O
ATOM
6184
OE2
GLU
A
154
β14.078
16.842
40.248
1.00
16.08
A
O
ATOM
6185
C
GLU
A
154
β11.536
16.108
38.739
1.00
11.33
A
C
ATOM
6186
O
GLU
A
154
β11.134
15.477
39.725
1.00
11.71
A
O
ATOM
6187
N
ILE
A
155
β12.327
15.580
37.815
1.00
10.60
A
N
ATOM
6188
CA
ILE
A
155
β12.790
14.200
37.880
1.00
10.68
A
C
ATOM
6189
CB
ILE
A
155
β13.847
13.951
36.774
1.00
10.77
A
C
ATOM
6190
CG2
ILE
A
155
β14.071
12.459
36.564
1.00
11.39
A
C
ATOM
6191
CG1
ILE
A
155
β15.148
14.671
37.154
1.00
12.20
A
C
ATOM
6192
CD1
ILE
A
155
β16.192
14.711
36.048
1.00
9.68
A
C
ATOM
6193
C
ILE
A
155
β11.630
13.210
37.750
1.00
11.46
A
C
ATOM
6194
O
ILE
A
155
β11.493
12.292
38.567
1.00
12.61
A
O
ATOM
6195
N
CYS
A
156
β10.789
13.402
36.735
1.00
10.83
A
N
ATOM
6196
CA
CYS
A
156
β9.642
12.524
36.514
1.00
10.78
A
C
ATOM
6197
CB
CYS
A
156
β8.964
12.856
35.179
1.00
12.57
A
C
ATOM
6198
SG
CYS
A
156
β9.924
12.424
33.698
1.00
11.44
A
S
ATOM
6199
C
CYS
A
156
β8.610
12.617
37.642
1.00
11.39
A
C
ATOM
6200
O
CYS
A
156
β8.078
11.600
38.090
1.00
10.94
A
O
ATOM
6201
N
SER
A
157
β8.327
13.836
38.096
1.00
10.71
A
N
ATOM
6202
CA
SER
A
157
β7.348
14.035
39.160
1.00
11.64
A
C
ATOM
6203
CB
SER
A
157
β7.005
15.526
39.312
1.00
8.14
A
C
ATOM
6204
OG
SER
A
157
β8.149
16.309
39.581
1.00
8.71
A
O
ATOM
6205
C
SER
A
157
β7.815
13.463
40.493
1.00
11.79
A
C
ATOM
6206
O
SER
A
157
β7.000
12.976
41.280
1.00
12.03
A
O
ATOM
6207
N
THR
A
158
β9.119
13.521
40.750
1.00
10.51
A
N
ATOM
6208
CA
THR
A
158
β9.650
12.979
41.996
1.00
12.25
A
C
ATOM
6209
CB
THR
A
158
β11.188
13.142
42.086
1.00
12.13
A
C
ATOM
6210
OG1
THR
A
158
β11.512
14.507
42.379
1.00
11.92
A
O
ATOM
6211
CG2
THR
A
158
β11.758
12.251
43.180
1.00
12.89
A
C
ATOM
6212
C
THR
A
158
β9.303
11.497
42.089
1.00
12.30
A
C
ATOM
6213
O
THR
A
158
β8.873
11.015
43.135
1.00
13.28
A
O
ATOM
6214
N
THR
A
159
β9.484
10.778
40.986
1.00
11.79
A
N
ATOM
6215
CA
THR
A
159
β9.189
9.352
40.949
1.00
12.60
A
C
ATOM
6216
CB
THR
A
159
β9.777
8.713
39.671
1.00
12.94
A
C
ATOM
6217
OG1
THR
A
159
β11.207
8.818
39.711
1.00
13.88
A
O
ATOM
6218
CG2
THR
A
159
β9.383
7.243
39.570
1.00
13.31
A
C
ATOM
6219
C
THR
A
159
β7.683
9.073
41.028
1.00
12.97
A
C
ATOM
6220
O
THR
A
159
β7.242
8.210
41.792
1.00
13.33
A
O
ATOM
6221
N
LEU
A
160
β6.891
9.801
40.247
1.00
11.91
A
N
ATOM
6222
CA
LEU
A
160
β5.449
9.602
40.272
1.00
11.99
A
C
ATOM
6223
CB
LEU
A
160
β4.767
10.506
39.243
1.00
11.62
A
C
ATOM
6224
CG
LEU
A
160
β5.052
10.201
37.764
1.00
10.47
A
C
ATOM
6225
CD1
LEU
A
160
β4.377
11.244
36.896
1.00
11.07
A
C
ATOM
6226
CD2
LEU
A
160
β4.547
8.806
37.399
1.00
9.49
A
C
ATOM
6227
C
LEU
A
160
β4.869
9.862
41.667
1.00
13.79
A
C
ATOM
6228
O
LEU
A
160
β3.954
9.157
42.101
1.00
12.53
A
O
ATOM
6229
N
LEU
A
161
β5.408
10.863
42.364
1.00
13.03
A
N
ATOM
6230
CA
LEU
A
161
β4.938
11.210
43.703
1.00
13.25
A
C
ATOM
6231
CB
LEU
A
161
β5.638
12.476
44.209
1.00
13.43
A
C
ATOM
6232
CG
LEU
A
161
β5.137
13.820
43.672
1.00
14.45
A
C
ATOM
6233
CD1
LEU
A
161
β6.127
14.924
44.045
1.00
11.48
A
C
ATOM
6234
CD2
LEU
A
161
β3.751
14.118
44.237
1.00
13.53
A
C
ATOM
6235
C
LEU
A
161
β5.145
10.080
44.704
1.00
15.09
A
C
ATOM
6236
O
LEU
A
161
β4.415
9.979
45.691
1.00
16.09
A
O
ATOM
6237
N
VAL
A
162
β6.143
9.238
44.459
1.00
14.39
A
N
ATOM
6238
CA
VAL
A
162
β6.411
8.116
45.344
1.00
14.43
A
C
ATOM
6239
CB
VAL
A
162
β7.700
7.366
44.938
1.00
15.83
A
C
ATOM
6240
CG1
VAL
A
162
β7.769
6.019
45.655
1.00
11.08
A
C
ATOM
6241
CG2
VAL
A
162
β8.925
8.207
45.287
1.00
14.62
A
C
ATOM
6242
C
VAL
A
162
β5.242
7.140
45.304
1.00
15.52
A
C
ATOM
6243
O
VAL
A
162
β4.861
6.579
46.329
1.00
16.41
A
O
ATOM
6244
N
PHE
A
163
β4.667
6.951
44.119
1.00
14.68
A
N
ATOM
6245
CA
PHE
A
163
β3.543
6.036
43.955
1.00
15.48
A
C
ATOM
6246
CB
PHE
A
163
β3.660
5.286
42.624
1.00
16.17
A
C
ATOM
6247
CG
PHE
A
163
β4.915
4.476
42.498
1.00
17.77
A
C
ATOM
6248
CD1
PHE
A
163
β6.066
5.026
41.934
1.00
18.11
A
C
ATOM
6249
CD2
PHE
A
163
β4.962
3.172
42.978
1.00
17.18
A
C
ATOM
6250
CE1
PHE
A
163
β7.243
4.284
41.852
1.00
18.08
A
C
ATOM
6251
CE2
PHE
A
163
β6.134
2.422
42.901
1.00
17.00
A
C
ATOM
6252
CZ
PHE
A
163
β7.277
2.981
42.338
1.00
18.37
A
C
ATOM
6253
C
PHE
A
163
β2.179
6.714
44.041
1.00
15.57
A
C
ATOM
6254
O
PHE
A
163
β1.164
6.044
44.214
1.00
16.24
A
O
ATOM
6528
N
THR
A
197
β17.099
5.832
46.606
1.00
22.13
A
N
ATOM
6529
CA
THR
A
197
β16.501
4.631
46.037
1.00
20.93
A
C
ATOM
6530
CB
THR
A
197
β17.228
4.228
44.740
1.00
20.53
A
C
ATOM
6531
OG1
THR
A
197
β17.165
5.313
43.801
1.00
19.47
A
O
ATOM
6532
CG2
THR
A
197
β18.687
3.904
45.031
1.00
19.28
A
C
ATOM
6533
C
THR
A
197
β15.022
4.835
45.726
1.00
19.70
A
C
ATOM
6534
O
THR
A
197
β14.532
5.964
45.709
1.00
19.73
A
O
ATOM
6535
N
LYS
A
198
β14.320
3.734
45.480
1.00
18.70
A
N
ATOM
6536
CA
LYS
A
198
β12.895
3.773
45.164
1.00
20.70
A
C
ATOM
6537
CB
LYS
A
198
β12.321
2.354
45.158
1.00
20.27
A
C
ATOM
6538
CG
LYS
A
198
β10.822
2.287
44.939
1.00
21.83
A
C
ATOM
6539
CD
LYS
A
198
β10.393
0.877
44.552
1.00
24.28
A
C
ATOM
6540
CE
LYS
A
198
β8.880
0.756
44.464
1.00
25.89
A
C
ATOM
6541
NZ
LYS
A
198
β8.481
β0.584
43.937
1.00
28.24
A
N
ATOM
6542
C
LYS
A
198
β12.646
4.419
43.800
1.00
21.33
A
C
ATOM
6543
O
LYS
A
198
β11.809
5.317
43.664
1.00
20.34
A
O
ATOM
6544
N
LEU
A
199
β13.377
3.949
42.793
1.00
21.84
A
N
ATOM
6545
CA
LEU
A
199
β13.245
4.469
41.436
1.00
21.69
A
C
ATOM
6546
CB
LEU
A
199
β12.977
3.321
40.459
1.00
23.94
A
C
ATOM
6547
CG
LEU
A
199
β11.787
2.419
40.793
1.00
25.29
A
C
ATOM
6548
CD1
LEU
A
199
β11.612
1.374
39.698
1.00
25.62
A
C
ATOM
6549
CD2
LEU
A
199
β10.528
3.263
40.927
1.00
25.82
A
C
ATOM
6550
C
LEU
A
199
β14.497
5.220
41.004
1.00
21.61
A
C
ATOM
6551
OT1
LEU
A
199
β15.506
5.171
41.740
1.00
20.08
A
O
ATOM
6552
OT2
LEU
A
199
β14.454
5.846
39.923
1.00
21.69
A
O
ATOM
6613
N1
GSH
H
200
β14.550
5.015
25.946
1.00
13.63
H
N
ATOM
6614
CA1
GSH
H
200
β15.807
4.471
26.450
1.00
13.25
H
C
ATOM
6615
C1
GSH
H
200
β16.630
5.539
27.221
1.00
12.75
H
C
ATOM
6616
O11
GSH
H
200
β16.085
6.603
27.529
1.00
12.96
H
O
ATOM
6617
O12
GSH
H
200
β17.891
5.250
27.492
1.00
15.28
H
O
ATOM
6618
CB1
GSH
H
200
β15.460
3.288
27.375
1.00
13.02
H
C
ATOM
6619
CG1
GSH
H
200
β16.582
2.234
27.492
1.00
13.79
H
C
ATOM
6620
CD1
GSH
H
200
β16.071
1.156
28.480
1.00
15.77
H
C
ATOM
6621
OE1
GSH
H
200
β15.102
0.436
28.187
1.00
15.88
H
O
ATOM
6622
N2
GSH
H
200
β16.842
0.986
29.567
1.00
14.96
H
N
ATOM
6623
CA2
GSH
H
200
β16.537
β0.058
30.558
1.00
16.29
H
C
ATOM
6624
C2
GSH
H
200
β17.470
β1.253
30.341
1.00
17.28
H
C
ATOM
6625
O2
GSH
H
200
β18.558
β1.130
29.767
1.00
15.17
H
O
ATOM
6626
CB2
GSH
H
200
β16.864
0.452
31.977
1.00
16.12
H
C
ATOM
6627
SG2
GSH
H
200
β15.601
1.558
32.669
1.00
16.79
H
S
ATOM
6628
N3
GSH
H
200
β16.899
β2.457
30.507
1.00
19.59
H
N
ATOM
6629
CA3
GSH
H
200
β17.689
β3.694
30.640
1.00
20.55
H
C
ATOM
6630
C3
GSH
H
200
β17.281
β4.655
29.543
1.00
22.53
H
C
ATOM
6631
O31
GSH
H
200
β17.861
β5.761
29.526
1.00
20.65
H
O
ATOM
6632
O32
GSH
H
200
β16.398
β4.285
28.728
1.00
22.35
H
O
ATOM
6708
C1
U44
X
201
β13.533
β1.851
34.292
1.00
70.39
X
C
ATOM
6709
C2
U44
X
201
β13.257
β2.563
35.604
1.00
70.70
X
C
ATOM
6710
C3
U44
X
201
β12.903
β1.371
36.540
1.00
70.14
X
C
ATOM
6711
C4
U44
X
201
β13.965
β0.313
36.092
1.00
69.11
X
C
ATOM
6712
C5
U44
X
201
β14.677
β1.086
34.944
1.00
69.81
X
C
ATOM
6713
C7
U44
X
201
β15.544
β2.216
35.493
1.00
70.48
X
C
ATOM
6714
O6
U44
X
201
β14.532
β3.138
35.915
1.00
70.45
X
O
ATOM
6715
C14
U44
X
201
β13.413
1.005
35.576
1.00
66.59
X
C
ATOM
6716
C16
U44
X
201
β13.394
2.213
36.191
1.00
62.13
X
C
ATOM
6717
C18
U44
X
201
β12.818
3.501
35.639
1.00
58.63
X
C
ATOM
6718
C20
U44
X
201
β12.819
3.574
34.090
1.00
55.24
X
C
ATOM
6719
C21
U44
X
201
β11.964
4.730
33.525
1.00
50.86
X
C
ATOM
6720
C24
U44
X
201
β12.612
6.108
33.730
1.00
48.35
X
C
ATOM
6721
C27
U44
X
201
β11.669
7.268
33.392
1.00
45.75
X
C
ATOM
6722
C30
U44
X
201
β12.193
8.608
33.921
1.00
40.82
X
C
ATOM
6723
O36
U44
X
201
β11.498
3.620
36.106
1.00
60.26
X
O
ATOM
6724
C39
U44
X
201
β12.884
β1.741
38.072
1.00
70.91
X
C
ATOM
6725
C41
U44
X
201
β14.205
β1.601
38.816
1.00
72.25
X
C
ATOM
6726
C44
U44
X
201
β14.430
β1.700
40.146
1.00
73.15
X
C
ATOM
6727
C46
U44
X
201
β13.410
β1.976
41.224
1.00
73.77
X
C
ATOM
6728
C48
U44
X
201
β13.173
β3.470
41.449
1.00
74.30
X
C
ATOM
6729
C51
U44
X
201
β11.671
β3.799
41.522
1.00
74.31
X
C
ATOM
6730
C54
U44
X
201
β11.421
β5.228
42.015
1.00
74.04
X
C
ATOM
6731
O57
U44
X
201
β10.109
β5.499
42.071
1.00
74.59
X
O
ATOM
6732
O58
U44
X
201
β12.270
β6.010
42.314
1.00
73.77
X
O
ATOM
6734
MG + 2
MG2
M
902
β10.576
8.691
23.110
1.00
14.30
M
MG + 2
ATOM
6741
OH2
WAT
S
7
β12.220
10.128
23.608
1.00
19.80
S
O
ATOM
6742
OH2
WAT
S
8
β9.999
7.991
24.913
1.00
16.06
S
O
ATOM
6743
OH2
WAT
S
9
β9.577
7.058
22.052
1.00
9.47
S
O
ATOM
6744
OH2
WAT
S
10
β11.304
9.428
21.145
1.00
20.89
S
O
ATOM
6745
OH2
WAT
S
11
β8.905
9.998
22.706
1.00
6.56
S
O
ATOM
6746
OH2
WAT
S
12
β12.342
7.553
23.132
1.00
5.11
S
O
ATOM
6755
OH2
WAT
S
21
β16.321
10.562
33.715
1.00
12.00
S
O
ATOM
6760
OH2
WAT
S
26
β22.235
0.646
24.380
1.00
8.59
S
O
ATOM
6790
OH2
WAT
S
56
β19.949
3.890
26.386
1.00
14.06
S
O
ATOM
6822
OH2
WAT
S
88
β15.088
1.355
23.422
1.00
11.11
S
O
ATOM
6845
OH2
WAT
S
112
β14.218
9.379
37.460
1.00
10.60
S
O
ATOM
6848
OH2
WAT
S
115
β30.009
4.031
30.556
1.00
20.47
S
O
ATOM
6856
OH2
WAT
S
123
β21.028
9.378
41.645
1.00
13.15
S
O
ATOM
6857
OH2
WAT
S
124
β17.894
1.227
22.644
1.00
11.10
S
O
ATOM
6869
OH2
WAT
S
136
β13.700
11.068
39.668
1.00
12.06
S
O
ATOM
6873
OH2
WAT
S
140
β16.131
8.790
24.586
1.00
10.01
S
O
ATOM
6881
OH2
WAT
S
148
β14.575
β2.288
28.277
1.00
24.82
S
O
ATOM
6908
OH2
WAT
S
177
β20.137
2.340
24.117
1.00
8.16
S
O
ATOM
6925
OH2
WAT
S
195
β14.246
β0.057
25.568
1.00
26.38
S
O
ATOM
6936
OH2
WAT
S
206
β14.383
β0.255
21.039
1.00
21.10
S
O
ATOM
7014
OH2
WAT
S
294
β25.323
5.733
36.748
1.00
14.27
S
O
ATOM
7015
OH2
WAT
S
295
β5.015
5.528
25.654
1.00
25.26
S
O
ATOM
7026
OH2
WAT
S
306
β12.125
β1.788
22.440
1.00
16.05
S
O
ATOM
7091
OH2
WAT
S
374
β19.550
6.899
43.308
1.00
15.60
S
O
ATOM
7153
OH2
WAT
S
445
β10.080
β6.158
38.144
1.00
40.05
S
O
ATOM
7166
OH2
WAT
S
461
β11.181
β0.389
24.993
1.00
32.17
S
O
ATOM
7189
OH2
WAT
S
489
β11.757
5.269
27.058
1.00
17.40
S
O
ATOM
7201
OH2
WAT
S
504
β21.955
β1.663
40.073
1.00
22.05
S
O
ATOM
7212
OH2
WAT
S
521
β17.307
β1.765
21.966
1.00
22.00
S
O
ATOM
7233
OH2
WAT
S
545
β7.572
β3.899
31.498
1.00
31.88
S
O
ATOM
7238
OH2
WAT
S
550
β16.631
β4.218
44.114
1.00
28.79
S
O
ATOM
7255
OH2
WAT
S
571
β16.386
β5.314
21.770
1.00
19.46
S
O
ATOM
7274
OH2
WAT
S
595
β17.930
β3.842
20.217
1.00
18.12
S
O
ATOM
7276
OH2
WAT
S
597
β13.769
7.885
25.487
1.00
10.50
S
O
ATOM
7288
OH2
WAT
S
616
β12.729
7.435
38.117
1.00
23.58
S
O
ATOM
7322
OH2
WAT
S
668
β8.910
2.771
24.376
1.00
47.74
S
O
ATOM
7353
OH2
WAT
S
728
β24.717
0.462
23.216
1.00
26.35
S
O
ATOM
7375
OH2
WAT
S
764
β15.374
9.583
31.111
1.00
11.02
S
O
ATOM
7389
OH2
WAT
S
820
β9.060
β6.376
26.123
1.00
42.71
S
O
ATOM
7396
OH2
WAT
S
831
β23.318
β6.716
23.568
1.00
37.58
S
O
ATOM
7426
OH2
WAT
S
901
β21.607
β1.120
45.347
1.00
32.16
S
O
ATOM
7495
H2
WAT
S
1295
β10.054
5.104
25.040
1.00
30.17
S
O
ATOM
7535
OH2
WAT
S
1341
β11.308
β8.312
40.840
1.00
33.98
S
O
ATOM
7536
OH2
WAT
S
1342
β18.306
β0.785
45.664
1.00
23.47
S
O
ATOM
7548
OH2
WAT
S
1355
β11.195
6.225
36.412
1.00
22.59
S
O
ATOM
7552
OH2
WAT
S
1361
β19.290
β9.723
41.426
1.00
33.42
S
O
ATOM
7553
OH2
WAT
S
1362
β20.599
β6.591
22.350
1.00
29.05
S
O
ATOM
7559
OH2
WAT
S
1368
β9.450
1.544
29.448
1.00
32.22
S
O
ATOM
7560
OH2
WAT
S
1369
β6.410
β0.567
29.306
1.00
38.08
S
O
ATOM
7566
OH2
WAT
S
1376
β14.934
13.298
41.070
1.00
13.87
S
O
ATOM
7569
OH2
WAT
S
1380
β17.170
8.649
45.004
1.00
13.87
S
O
ATOM
7585
OH2
WAT
S
1398
β13.501
6.967
29.029
1.00
12.91
S
O
ATOM
7586
OH2
WAT
S
1399
β11.476
β0.026
31.088
1.00
30.86
S
O
ATOM
7591
OH2
WAT
S
1407
β15.761
β4.514
39.356
1.00
51.81
S
O
ATOM
7592
OH2
WAT
S
1408
β15.589
β5.579
35.465
1.00
42.90
S
O
ATOM
7593
OH2
WAT
S
1409
β7.748
β3.886
41.337
1.00
28.05
S
O
ATOM
7681
OH2
WAT
S
1560
β14.609
1.320
43.058
1.00
31.74
S
O
ATOM
7688
OH2
WAT
S
1571
β18.720
β5.226
24.140
1.00
37.27
S
O
ATOM
7724
OH2
WAT
S
1614
β7.499
6.183
23.535
1.00
42.36
S
O
ATOM
7745
OH2
WAT
S
1636
β9.600
β1.548
39.202
1.00
43.85
S
O
TABLE 7
Three-dimensional structural coordinate of the complex of
human hematopoietic PGDS (SEQ ID NO: 1) with calcium,
glutathione and Cibacron Blue
ATOM
1690
N
TYR
A
8
β2.882
β27.583
10.962
1.00
8.07
A
ATOM
1691
CA
TYR
A
8
β2.803
β26.193
11.399
1.00
8.37
A
ATOM
1692
CB
TYR
A
8
β1.457
β25.586
10.986
1.00
8.12
A
ATOM
1693
CG
TYR
A
8
β1.151
β24.248
11.627
1.00
8.19
A
ATOM
1694
CD1
TYR
A
8
β1.019
β24.131
13.013
1.00
7.49
A
ATOM
1695
CE1
TYR
A
8
β0.726
β22.906
13.605
1.00
7.97
A
ATOM
1696
CD2
TYR
A
8
β0.983
β23.099
10.850
1.00
8.28
A
ATOM
1697
CE2
TYR
A
8
β0.688
β21.869
11.438
1.00
7.81
A
ATOM
1698
CZ
TYR
A
8
β0.562
β21.783
12.811
1.00
8.21
A
ATOM
1699
OH
TYR
A
8
β0.268
β20.575
13.381
1.00
8.12
A
ATOM
1700
C
TYR
A
8
β3.932
β25.418
10.728
1.00
8.79
A
ATOM
1701
O
TYR
A
8
β4.689
β25.979
9.943
1.00
8.57
A
ATOM
1702
N
PHE
A
9
β4.047
β24.134
11.051
1.00
9.51
A
ATOM
1703
CA
PHE
A
9
β5.069
β23.291
10.446
1.00
10.44
A
ATOM
1704
CB
PHE
A
9
β5.179
β21.963
11.191
1.00
10.48
A
ATOM
1705
CG
PHE
A
9
β5.739
β22.092
12.572
1.00
11.15
A
ATOM
1706
CD1
PHE
A
9
β5.022
β21.633
13.672
1.00
11.38
A
ATOM
1707
CD2
PHE
A
9
β6.976
β22.684
12.776
1.00
10.92
A
ATOM
1708
CE1
PHE
A
9
β5.539
β21.768
14.960
1.00
11.88
A
ATOM
1709
CE2
PHE
A
9
β7.497
β22.823
14.052
1.00
11.75
A
ATOM
1710
CZ
PHE
A
9
β6.778
β22.364
15.148
1.00
11.23
A
ATOM
1711
C
PHE
A
9
β4.654
β23.010
9.011
1.00
11.01
A
ATOM
1712
O
PHE
A
9
β3.567
β23.405
8.584
1.00
10.55
A
ATOM
1713
N
ASN
A
10
β5.518
β22.325
8.269
1.00
11.11
A
ATOM
1714
CA
ASN
A
10
β5.204
β21.977
6.887
1.00
11.58
A
ATOM
1715
CB
ASN
A
10
β6.481
β21.836
6.048
1.00
11.02
A
ATOM
1716
CG
ASN
A
10
β6.192
β21.414
4.615
1.00
12.05
A
ATOM
1717
OD1
ASN
A
10
β5.142
β21.747
4.049
1.00
11.74
A
ATOM
1718
ND2
ASN
A
10
β7.130
β20.690
4.012
1.00
12.36
A
ATOM
1719
C
ASN
A
10
β4.439
β20.655
6.889
1.00
11.87
A
ATOM
1720
O
ASN
A
10
β4.998
β19.591
6.618
1.00
11.89
A
ATOM
1721
N
MET
A
11
β3.163
β20.732
7.252
1.00
12.14
A
ATOM
1722
CA
MET
A
11
β2.281
β19.570
7.276
1.00
12.22
A
ATOM
1723
CB
MET
A
11
β2.681
β18.571
8.391
1.00
13.94
A
ATOM
1724
CG
MET
A
11
β2.627
β19.064
9.826
1.00
16.67
A
ATOM
1725
SD
MET
A
11
β3.026
β17.743
11.102
1.00
19.82
A
ATOM
1726
CE
MET
A
11
β4.782
β17.673
10.947
1.00
19.20
A
ATOM
1727
C
MET
A
11
β0.849
β20.065
7.455
1.00
11.51
A
ATOM
1728
O
MET
A
11
β0.619
β21.250
7.759
1.00
10.85
A
ATOM
1729
N
ARG
A
12
0.109
β19.180
7.208
1.00
9.73
A
ATOM
1730
CA
ARG
A
12
1.508
β19.544
7.373
1.00
9.30
A
ATOM
1731
CB
ARG
A
12
2.419
β18.405
6.880
1.00
9.27
A
ATOM
1732
CG
ARG
A
12
2.249
β18.071
5.381
1.00
9.28
A
ATOM
1733
CD
ARG
A
12
3.317
β17.072
4.886
1.00
9.18
A
ATOM
1734
NE
ARG
A
12
3.265
β15.815
5.625
1.00
9.17
A
ATOM
1735
CZ
ARG
A
12
2.303
β14.905
5.491
1.00
9.26
A
ATOM
1736
NH1
ARG
A
12
1.311
β15.106
4.633
1.00
9.26
A
ATOM
1737
NH2
ARG
A
12
2.320
β13.806
6.230
1.00
7.97
A
ATOM
1738
C
ARG
A
12
1.692
β19.802
8.868
1.00
8.69
A
ATOM
1739
O
ARG
A
12
1.922
β20.936
9.294
1.00
7.11
A
ATOM
1740
N
GLY
A
13
1.568
β18.742
9.660
1.00
8.23
A
ATOM
1741
CA
GLY
A
13
1.686
β18.879
11.102
1.00
8.26
A
ATOM
1742
C
GLY
A
13
2.843
β19.731
11.591
1.00
7.95
A
ATOM
1743
O
GLY
A
13
3.942
β19.685
11.038
1.00
8.28
A
ATOM
1744
N
ARG
A
14
2.587
β20.533
12.620
1.00
8.33
A
ATOM
1745
CA
ARG
A
14
3.623
β21.374
13.210
1.00
8.64
A
ATOM
1746
CB
ARG
A
14
3.284
β21.628
14.676
1.00
10.55
A
ATOM
1747
CG
ARG
A
14
3.169
β20.337
15.470
1.00
14.00
A
ATOM
1748
CD
ARG
A
14
2.974
β20.601
16.955
1.00
16.89
A
ATOM
1749
NE
ARG
A
14
4.069
β20.046
17.745
1.00
20.03
A
ATOM
1750
CZ
ARG
A
14
5.312
β20.519
17.739
1.00
20.80
A
ATOM
1751
NH1
ARG
A
14
5.629
β21.561
16.988
1.00
22.98
A
ATOM
1752
NH2
ARG
A
14
6.242
β19.951
18.482
1.00
21.79
A
ATOM
1753
C
ARG
A
14
3.894
β22.686
12.500
1.00
8.02
A
ATOM
1754
O
ARG
A
14
4.787
β23.438
12.888
1.00
7.13
A
ATOM
1755
N
ALA
A
15
3.136
β22.958
11.445
1.00
7.13
A
ATOM
1756
CA
ALA
A
15
3.330
β24.197
10.706
1.00
6.67
A
ATOM
1757
CB
ALA
A
15
1.987
β24.747
10.262
1.00
6.00
A
ATOM
1758
C
ALA
A
15
4.221
β23.975
9.497
1.00
6.29
A
ATOM
1759
O
ALA
A
15
4.765
β24.925
8.934
1.00
6.25
A
ATOM
1760
N
GLU
A
16
4.383
β22.714
9.106
1.00
6.29
A
ATOM
1761
CA
GLU
A
16
5.176
β22.402
7.915
1.00
5.84
A
ATOM
1762
CB
GLU
A
16
5.209
β20.890
7.678
1.00
4.97
A
ATOM
1763
CG
GLU
A
16
5.524
β20.485
6.235
1.00
5.83
A
ATOM
1764
CD
GLU
A
16
4.520
β21.037
5.205
1.00
6.62
A
ATOM
1765
OE1
GLU
A
16
3.472
β21.597
5.601
1.00
6.92
A
ATOM
1766
OE2
GLU
A
16
4.782
β20.883
3.984
1.00
6.47
A
ATOM
1767
C
GLU
A
16
6.597
β22.952
7.940
1.00
5.58
A
ATOM
1768
O
GLU
A
16
7.085
β23.435
6.912
1.00
6.05
A
ATOM
1769
N
ILE
A
17
7.260
β22.890
9.095
1.00
5.19
A
ATOM
1770
CA
ILE
A
17
8.631
β23.382
9.203
1.00
5.07
A
ATOM
1771
CB
ILE
A
17
9.222
β23.154
10.658
1.00
4.92
A
ATOM
1772
CG2
ILE
A
17
8.396
β23.885
11.716
1.00
4.41
A
ATOM
1773
CG1
ILE
A
17
10.668
β23.634
10.717
1.00
4.64
A
ATOM
1774
CD1
ILE
A
17
11.531
β23.053
9.616
1.00
5.86
A
ATOM
1775
C
ILE
A
17
8.676
β24.858
8.805
1.00
4.81
A
ATOM
1776
O
ILE
A
17
9.588
β25.305
8.103
1.00
4.95
A
ATOM
1966
N
TRP
A
39
β11.923
β26.095
14.978
1.00
32.28
A
ATOM
1967
CA
TRP
A
39
β10.853
β26.045
15.967
1.00
32.36
A
ATOM
1968
CB
TRP
A
39
β10.353
β24.604
16.130
1.00
32.57
A
ATOM
1969
CG
TRP
A
39
β9.352
β24.410
17.236
1.00
32.92
A
ATOM
1970
CD2
TRP
A
39
β8.212
β25.232
17.526
1.00
33.08
A
ATOM
1971
CE2
TRP
A
39
β7.565
β24.666
18.648
1.00
33.25
A
ATOM
1972
CE3
TRP
A
39
β7.676
β26.392
16.950
1.00
33.06
A
ATOM
1973
CD1
TRP
A
39
β9.345
β23.408
18.164
1.00
33.31
A
ATOM
1974
NE1
TRP
A
39
β8.277
β23.554
19.015
1.00
32.95
A
ATOM
1975
CZ2
TRP
A
39
β6.407
β25.220
19.208
1.00
33.30
A
ATOM
1976
CZ3
TRP
A
39
β6.522
β26.944
17.508
1.00
33.28
A
ATOM
1977
CH2
TRP
A
39
β5.902
β26.353
18.627
1.00
33.07
A
ATOM
1978
C
TRP
A
39
β11.305
β26.596
17.323
1.00
32.24
A
ATOM
1979
O
TRP
A
39
β10.653
β27.471
17.891
1.00
31.88
A
ATOM
1980
N
PRO
A
40
β12.437
β26.098
17.850
1.00
32.29
A
ATOM
1981
CD
PRO
A
40
β13.335
β25.084
17.264
1.00
32.39
A
ATOM
1982
CA
PRO
A
40
β12.953
β26.557
19.147
1.00
32.22
A
ATOM
1983
CB
PRO
A
40
β14.347
β25.943
19.198
1.00
32.41
A
ATOM
1984
CG
PRO
A
40
β14.155
β24.651
18.462
1.00
32.65
A
ATOM
1985
C
PRO
A
40
β12.975
β28.077
19.343
1.00
31.96
A
ATOM
1986
O
PRO
A
40
β12.489
β28.579
20.355
1.00
31.96
A
ATOM
1987
N
GLU
A
41
β13.527
β28.810
18.382
1.00
31.78
A
ATOM
1988
CA
GLU
A
41
β13.599
β30.263
18.503
1.00
31.71
A
ATOM
1989
CB
GLU
A
41
β14.590
β30.831
17.477
1.00
32.59
A
ATOM
1990
CG
GLU
A
41
β16.039
β30.398
17.728
1.00
34.12
A
ATOM
1991
CD
GLU
A
41
β17.008
β30.864
16.651
1.00
34.74
A
ATOM
1992
OE1
GLU
A
41
β18.136
β30.324
16.602
1.00
35.16
A
ATOM
1993
OE2
GLU
A
41
β16.650
β31.762
15.859
1.00
35.71
A
ATOM
1994
C
GLU
A
41
β12.248
β30.965
18.374
1.00
31.20
A
ATOM
1995
O
GLU
A
41
β12.026
β32.006
18.994
1.00
31.36
A
ATOM
1996
N
ILE
A
42
β11.341
β30.402
17.581
1.00
30.36
A
ATOM
1997
CA
ILE
A
42
β10.024
β31.008
17.404
1.00
29.44
A
ATOM
1998
CB
ILE
A
42
β9.329
β30.477
16.132
1.00
29.45
A
ATOM
1999
CG2
ILE
A
42
β7.893
β30.971
16.070
1.00
29.10
A
ATOM
2000
CG1
ILE
A
42
β10.098
β30.946
14.896
1.00
29.17
A
ATOM
2001
CD1
ILE
A
42
β9.533
β30.435
13.587
1.00
29.41
A
ATOM
2002
C
ILE
A
42
β9.133
β30.743
18.614
1.00
29.13
A
ATOM
2003
O
ILE
A
42
β8.395
β31.621
19.064
1.00
28.94
A
ATOM
2004
N
LYS
A
43
β9.215
β29.527
19.140
1.00
28.55
A
ATOM
2005
CA
LYS
A
43
β8.427
β29.129
20.294
1.00
28.30
A
ATOM
2006
CB
LYS
A
43
β8.860
β27.739
20.757
1.00
28.78
A
ATOM
2007
CG
LYS
A
43
β8.047
β27.185
21.911
1.00
29.29
A
ATOM
2008
CD
LYS
A
43
β8.485
β25.778
22.266
1.00
29.95
A
ATOM
2009
CE
LYS
A
43
β7.585
β25.184
23.332
1.00
30.31
A
ATOM
2010
NZ
LYS
A
43
β7.992
β23.795
23.662
1.00
31.39
A
ATOM
2011
C
LYS
A
43
β8.554
β30.120
21.452
1.00
27.83
A
ATOM
2012
O
LYS
A
43
β7.565
β30.471
22.088
1.00
27.33
A
ATOM
2052
N
GLY
A
49
β3.879
β29.189
23.684
1.00
18.08
A
ATOM
2053
CA
GLY
A
49
β4.819
β28.316
23.011
1.00
17.77
A
ATOM
2054
C
GLY
A
49
β4.205
β27.233
22.144
1.00
17.36
A
ATOM
2055
O
GLY
A
49
β4.742
β26.134
22.055
1.00
17.62
A
ATOM
2056
N
LYS
A
50
β3.087
β27.533
21.492
1.00
16.57
A
ATOM
2057
CA
LYS
A
50
β2.444
β26.544
20.635
1.00
15.44
A
ATOM
2058
CB
LYS
A
50
β1.252
β25.901
21.357
1.00
16.66
A
ATOM
2059
CG
LYS
A
50
β1.576
β25.229
22.697
1.00
19.15
A
ATOM
2060
CD
LYS
A
50
β2.571
β24.078
22.546
1.00
20.62
A
ATOM
2061
CE
LYS
A
50
β2.752
β23.310
23.863
1.00
22.03
A
ATOM
2062
NZ
LYS
A
50
β1.454
β22.751
24.383
1.00
23.09
A
ATOM
2063
C
LYS
A
50
β1.962
β27.136
19.308
1.00
14.12
A
ATOM
2064
O
LYS
A
50
β1.634
β28.319
19.214
1.00
12.86
A
ATOM
2065
N
ILE
A
51
β1.935
β26.300
18.280
1.00
12.71
A
ATOM
2066
CA
ILE
A
51
β1.442
β26.709
16.976
1.00
11.10
A
ATOM
2067
CB
ILE
A
51
β2.556
β26.696
15.904
1.00
11.18
A
ATOM
2068
CG2
ILE
A
51
β3.365
β27.995
15.981
1.00
9.64
A
ATOM
2069
CG1
ILE
A
51
β3.448
β25.464
16.085
1.00
11.01
A
ATOM
2070
CD1
ILE
A
51
β4.506
β25.325
15.031
1.00
11.08
A
ATOM
2071
C
ILE
A
51
β0.361
β25.690
16.641
1.00
11.44
A
ATOM
2072
O
ILE
A
51
β0.312
β24.616
17.240
1.00
11.87
A
ATOM
2073
N
PRO
A
52
0.490
β25.983
15.651
1.00
10.86
A
ATOM
2074
CD
PRO
A
52
1.653
β25.134
15.342
1.00
10.26
A
ATOM
2075
CA
PRO
A
52
0.506
β27.193
14.826
1.00
9.60
A
ATOM
2076
CB
PRO
A
52
1.479
β26.827
13.715
1.00
10.27
A
ATOM
2077
CG
PRO
A
52
2.505
β26.052
14.470
1.00
10.74
A
ATOM
2078
C
PRO
A
52
0.917
β28.512
15.473
1.00
9.74
A
ATOM
2079
O
PRO
A
52
1.654
β28.551
16.457
1.00
9.94
A
ATOM
2080
N
ILE
A
53
0.429
β29.595
14.890
1.00
9.16
A
ATOM
2081
CA
ILE
A
53
0.802
β30.928
15.316
1.00
9.11
A
ATOM
2082
CB
ILE
A
53
β0.356
β31.724
15.961
1.00
9.49
A
ATOM
2083
CG2
ILE
A
53
β0.587
β31.248
17.399
1.00
9.33
A
ATOM
2084
CG1
ILE
A
53
β1.625
β31.588
15.116
1.00
10.59
A
ATOM
2085
CD1
ILE
A
53
β2.661
β32.627
15.451
1.00
10.74
A
ATOM
2086
C
ILE
A
53
1.209
β31.624
14.028
1.00
8.87
A
ATOM
2087
O
ILE
A
53
0.795
β31.217
12.937
1.00
8.80
A
ATOM
2147
N
HIS
A
62
4.066
β32.477
18.677
1.00
7.17
A
ATOM
2148
CA
HIS
A
62
3.585
β31.113
18.831
1.00
7.13
A
ATOM
2149
CB
HIS
A
62
2.587
β30.991
20.005
1.00
6.95
A
ATOM
2150
CG
HIS
A
62
3.182
β31.270
21.350
1.00
7.27
A
ATOM
2151
CD2
HIS
A
62
3.456
β30.449
22.392
1.00
6.74
A
ATOM
2152
ND1
HIS
A
62
3.557
β32.535
21.750
1.00
7.14
A
ATOM
2153
CE1
HIS
A
62
4.030
β32.482
22.982
1.00
7.45
A
ATOM
2154
NE2
HIS
A
62
3.981
β31.228
23.394
1.00
7.97
A
ATOM
2155
C
HIS
A
62
4.749
β30.134
19.018
1.00
6.81
A
ATOM
2156
O
HIS
A
62
5.903
β30.550
19.138
1.00
6.11
A
ATOM
2157
N
GLN
A
63
4.416
β28.840
19.036
1.00
6.34
A
ATOM
2158
CA
GLN
A
63
5.371
β27.738
19.167
1.00
6.36
A
ATOM
2159
CB
GLN
A
63
6.378
β27.990
20.295
1.00
6.62
A
ATOM
2160
CG
GLN
A
63
5.846
β27.668
21.677
1.00
6.95
A
ATOM
2161
CD
GLN
A
63
5.456
β26.197
21.848
1.00
7.39
A
ATOM
2162
OE1
GLN
A
63
5.840
β25.338
21.058
1.00
7.03
A
ATOM
2163
NE2
GLN
A
63
4.702
β25.909
22.906
1.00
7.11
A
ATOM
2164
C
GLN
A
63
6.108
β27.532
17.848
1.00
6.58
A
ATOM
2165
O
GLN
A
63
6.976
β28.325
17.460
1.00
5.65
A
ATOM
2166
N
SER
A
64
5.756
β26.451
17.163
1.00
7.01
A
ATOM
2167
CA
SER
A
64
6.327
β26.156
15.858
1.00
7.60
A
ATOM
2168
CB
SER
A
64
5.830
β24.788
15.369
1.00
7.93
A
ATOM
2169
OG
SER
A
64
6.500
β23.724
16.016
1.00
10.49
A
ATOM
2170
C
SER
A
64
7.853
β26.230
15.726
1.00
7.47
A
ATOM
2171
O
SER
A
64
8.355
β26.838
14.778
1.00
8.15
A
ATOM
2172
N
LEU
A
65
8.590
β25.625
16.659
1.00
7.41
A
ATOM
2173
CA
LEU
A
65
10.057
β25.630
16.588
1.00
6.62
A
ATOM
2174
CB
LEU
A
65
10.635
β24.537
17.507
1.00
6.26
A
ATOM
2175
CG
LEU
A
65
10.102
β23.122
17.220
1.00
6.77
A
ATOM
2176
CD1
LEU
A
65
10.889
β22.083
18.008
1.00
7.45
A
ATOM
2177
CD2
LEU
A
65
10.218
β22.826
15.727
1.00
6.34
A
ATOM
2178
C
LEU
A
65
10.650
β26.997
16.928
1.00
6.30
A
ATOM
2179
O
LEU
A
65
11.690
β27.382
16.393
1.00
5.38
A
ATOM
2386
N
ASP
A
93
15.188
β19.341
18.472
1.00
6.02
A
ATOM
2387
CA
ASP
A
93
14.502
β18.945
19.704
1.00
6.44
A
ATOM
2388
CB
ASP
A
93
15.115
β19.629
20.926
1.00
6.17
A
ATOM
2389
CG
ASP
A
93
14.656
β21.070
21.084
1.00
6.96
A
ATOM
2390
OD1
ASP
A
93
15.143
β21.748
22.016
1.00
8.03
A
ATOM
2391
OD2
ASP
A
93
13.816
β21.527
20.286
1.00
7.18
A
ATOM
2392
C
ASP
A
93
14.500
β17.427
19.910
1.00
6.65
A
ATOM
2393
O
ASP
A
93
13.550
β16.869
20.470
1.00
6.96
A
ATOM
2394
N
THR
A
94
15.558
β16.761
19.467
1.00
6.46
A
ATOM
2395
CA
THR
A
94
15.605
β15.312
19.606
1.00
7.09
A
ATOM
2396
CB
THR
A
94
16.967
β14.767
19.156
1.00
7.44
A
ATOM
2397
OG1
THR
A
94
17.958
β15.187
20.105
1.00
8.81
A
ATOM
2398
CG2
THR
A
94
16.960
β13.229
19.084
1.00
8.28
A
ATOM
2399
C
THR
A
94
14.457
β14.732
18.760
1.00
6.91
A
ATOM
2400
O
THR
A
94
13.724
β13.845
19.206
1.00
7.60
A
ATOM
2401
N
LEU
A
95
14.271
β15.265
17.559
1.00
6.06
A
ATOM
2402
CA
LEU
A
95
13.195
β14.795
16.687
1.00
6.05
A
ATOM
2403
CB
LEU
A
95
13.322
β15.419
15.294
1.00
5.72
A
ATOM
2404
CG
LEU
A
95
14.587
β15.000
14.533
1.00
6.19
A
ATOM
2405
CD1
LEU
A
95
14.726
β15.828
13.269
1.00
5.14
A
ATOM
2406
CD2
LEU
A
95
14.531
β13.509
14.208
1.00
6.20
A
ATOM
2407
C
LEU
A
95
11.835
β15.144
17.289
1.00
6.40
A
ATOM
2408
O
LEU
A
95
10.930
β14.310
17.332
1.00
6.49
A
ATOM
2409
N
ASP
A
96
11.705
β16.367
17.788
1.00
6.39
A
ATOM
2410
CA
ASP
A
96
10.448
β16.806
18.378
1.00
7.84
A
ATOM
2411
CB
ASP
A
96
10.531
β18.280
18.762
1.00
7.75
A
ATOM
2412
CG
ASP
A
96
9.190
β18.956
18.699
1.00
7.99
A
ATOM
2413
OD1
ASP
A
96
8.526
β18.824
17.650
1.00
8.64
A
ATOM
2414
OD2
ASP
A
96
8.805
β19.612
19.685
1.00
7.98
A
ATOM
2415
C
ASP
A
96
10.059
β15.970
19.601
1.00
8.25
A
ATOM
2416
O
ASP
A
96
8.886
β15.648
19.787
1.00
8.44
A
ATOM
2417
N
ASP
A
97
11.049
β15.622
20.422
1.00
8.47
A
ATOM
2418
CA
ASP
A
97
10.810
β14.799
21.601
1.00
9.21
A
ATOM
2419
CB
ASP
A
97
12.129
β14.473
22.322
1.00
9.43
A
ATOM
2420
CG
ASP
A
97
12.692
β15.652
23.121
1.00
10.37
A
ATOM
2421
OD1
ASP
A
97
13.867
β15.570
23.540
1.00
10.72
A
ATOM
2422
OD2
ASP
A
97
11.974
β16.651
23.342
1.00
11.19
A
ATOM
2423
C
ASP
A
97
10.145
β13.487
21.161
1.00
9.58
A
ATOM
2424
O
ASP
A
97
9.120
β13.097
21.709
1.00
9.77
A
ATOM
2425
N
PHE
A
98
10.726
β12.812
20.172
1.00
9.72
A
ATOM
2426
CA
PHE
A
98
10.162
β11.551
19.712
1.00
9.93
A
ATOM
2427
CB
PHE
A
98
11.082
β10.888
18.683
1.00
10.00
A
ATOM
2428
CG
PHE
A
98
10.641
β9.507
18.285
1.00
10.18
A
ATOM
2429
CD1
PHE
A
98
10.605
β8.476
19.222
1.00
10.49
A
ATOM
2430
CD2
PHE
A
98
10.236
β9.246
16.979
1.00
10.06
A
ATOM
2431
CE1
PHE
A
98
10.164
β7.197
18.861
1.00
10.61
A
ATOM
2432
CE2
PHE
A
98
9.798
β7.979
16.612
1.00
10.38
A
ATOM
2433
CZ
PHE
A
98
9.762
β6.954
17.551
1.00
10.19
A
ATOM
2434
C
PHE
A
98
8.754
β11.721
19.126
1.00
10.12
A
ATOM
2435
O
PHE
A
98
7.838
β10.967
19.459
1.00
9.57
A
ATOM
2436
N
MET
A
99
8.572
β12.723
18.273
1.00
10.66
A
ATOM
2437
CA
MET
A
99
7.266
β12.956
17.675
1.00
11.35
A
ATOM
2438
CB
MET
A
99
7.319
β14.137
16.697
1.00
11.47
A
ATOM
2439
CG
MET
A
99
8.239
β13.935
15.491
1.00
11.14
A
ATOM
2440
SD
MET
A
99
7.912
β12.430
14.557
1.00
11.29
A
ATOM
2441
CE
MET
A
99
6.373
β12.849
13.740
1.00
10.00
A
ATOM
2442
C
MET
A
99
6.198
β13.223
18.745
1.00
12.00
A
ATOM
2443
O
MET
A
99
5.052
β12.804
18.596
1.00
12.28
A
ATOM
2444
N
SER
A
100
6.562
β13.909
19.823
1.00
12.46
A
ATOM
2445
CA
SER
A
100
5.579
β14.189
20.865
1.00
13.62
A
ATOM
2446
CB
SER
A
100
6.092
β15.288
21.808
1.00
13.99
A
ATOM
2447
OG
SER
A
100
6.241
β16.513
21.108
1.00
15.53
A
ATOM
2448
C
SER
A
100
5.181
β12.942
21.666
1.00
13.94
A
ATOM
2449
O
SER
A
100
4.196
β12.971
22.400
1.00
14.47
A
ATOM
2450
N
CYS
A
101
5.935
β11.853
21.520
1.00
14.58
A
ATOM
2451
CA
CYS
A
101
5.634
β10.596
22.222
1.00
15.68
A
ATOM
2452
CB
CYS
A
101
6.759
β9.571
22.047
1.00
16.12
A
ATOM
2453
SG
CYS
A
101
8.291
β9.874
22.933
1.00
20.40
A
ATOM
2454
C
CYS
A
101
4.362
β9.950
21.693
1.00
15.48
A
ATOM
2455
O
CYS
A
101
3.715
β9.184
22.404
1.00
15.75
A
ATOM
2456
N
PHE
A
102
4.012
β10.245
20.445
1.00
15.64
A
ATOM
2457
CA
PHE
A
102
2.825
β9.646
19.849
1.00
15.94
A
ATOM
2458
CB
PHE
A
102
2.898
β9.712
18.321
1.00
14.57
A
ATOM
2459
CG
PHE
A
102
4.035
β8.929
17.734
1.00
13.99
A
ATOM
2460
CD1
PHE
A
102
5.336
β9.428
17.770
1.00
12.96
A
ATOM
2461
CD2
PHE
A
102
3.812
β7.684
17.158
1.00
13.28
A
ATOM
2462
CE1
PHE
A
102
6.393
β8.701
17.243
1.00
12.46
A
ATOM
2463
CE2
PHE
A
102
4.865
β6.949
16.628
1.00
13.41
A
ATOM
2464
CZ
PHE
A
102
6.159
β7.459
16.671
1.00
12.82
A
ATOM
2465
C
PHE
A
102
1.529
β10.290
20.321
1.00
16.74
A
ATOM
2466
O
PHE
A
102
1.422
β11.517
20.399
1.00
16.41
A
ATOM
2467
N
PRO
A
103
0.523
β9.460
20.642
1.00
17.53
A
ATOM
2468
CD
PRO
A
103
0.599
β7.989
20.671
1.00
17.55
A
ATOM
2469
CA
PRO
A
103
β0.791
β9.916
21.112
1.00
18.81
A
ATOM
2470
CB
PRO
A
103
β1.372
β8.658
21.748
1.00
18.35
A
ATOM
2471
CG
PRO
A
103
β0.855
β7.591
20.841
1.00
17.64
A
ATOM
2472
C
PRO
A
103
β1.646
β10.424
19.954
1.00
19.69
A
ATOM
2473
O
PRO
A
103
β2.663
β9.827
19.613
1.00
20.09
A
ATOM
2474
N
TRP
A
104
β1.221
β11.527
19.353
1.00
21.16
A
ATOM
2475
CA
TRP
A
104
β1.925
β12.097
18.215
1.00
22.57
A
ATOM
2476
CB
TRP
A
104
β1.215
β13.364
17.740
1.00
22.05
A
ATOM
2477
CG
TRP
A
104
0.208
β13.135
17.325
1.00
22.03
A
ATOM
2478
CD2
TRP
A
104
0.666
β12.577
16.085
1.00
22.05
A
ATOM
2479
CE2
TRP
A
104
2.076
β12.530
16.144
1.00
22.03
A
ATOM
2480
CE3
TRP
A
104
0.022
β12.110
14.931
1.00
21.92
A
ATOM
2481
CD1
TRP
A
104
1.324
β13.393
18.060
1.00
21.72
A
ATOM
2482
NE1
TRP
A
104
2.449
β13.036
17.360
1.00
21.99
A
ATOM
2483
CZ2
TRP
A
104
2.856
β12.037
15.092
1.00
22.09
A
ATOM
2484
CZ3
TRP
A
104
0.799
β11.618
13.883
1.00
22.10
A
ATOM
2485
CH2
TRP
A
104
2.199
β11.587
13.973
1.00
22.21
A
ATOM
2486
C
TRP
A
104
β3.398
β12.404
18.462
1.00
23.87
A
ATOM
2487
O
TRP
A
104
β4.227
β12.208
17.580
1.00
23.92
A
ATOM
2488
N
ALA
A
105
β3.725
β12.880
19.658
1.00
25.71
A
ATOM
2489
CA
ALA
A
105
β5.110
β13.223
19.973
1.00
27.71
A
ATOM
2490
CB
ALA
A
105
β5.161
β14.573
20.686
1.00
27.28
A
ATOM
2491
C
ALA
A
105
β5.827
β12.168
20.814
1.00
28.94
A
ATOM
2492
O
ALA
A
105
β6.594
β12.503
21.714
1.00
29.77
A
ATOM
2493
N
GLU
A
106
β5.580
β10.897
20.527
1.00
30.28
A
ATOM
2494
CA
GLU
A
106
β6.227
β9.825
21.272
1.00
31.40
A
ATOM
2495
CB
GLU
A
106
β5.290
β8.622
21.389
1.00
31.69
A
ATOM
2496
CG
GLU
A
106
β5.919
β7.415
22.061
1.00
32.04
A
ATOM
2497
CD
GLU
A
106
β6.531
β7.755
23.407
1.00
32.68
A
ATOM
2498
OE1
GLU
A
106
β5.780
β8.147
24.328
1.00
33.12
A
ATOM
2499
OE2
GLU
A
106
β7.767
β7.636
23.540
1.00
32.39
A
ATOM
2500
C
GLU
A
106
β7.529
β9.410
20.589
1.00
32.24
A
ATOM
2501
O
GLU
A
106
β7.526
β8.979
19.433
1.00
31.93
A
ATOM
2502
N
LYS
A
107
β8.640
β9.545
21.309
1.00
33.40
A
ATOM
2503
CA
LYS
A
107
β9.951
β9.194
20.768
1.00
34.44
A
ATOM
2504
CB
LYS
A
107
β11.064
β9.645
21.726
1.00
35.12
A
ATOM
2505
CG
LYS
A
107
β11.028
β11.140
22.042
1.00
36.21
A
ATOM
2506
CD
LYS
A
107
β12.355
β11.678
22.594
1.00
36.94
A
ATOM
2507
CE
LYS
A
107
β12.840
β10.921
23.833
1.00
37.48
A
ATOM
2508
NZ
LYS
A
107
β13.493
β9.618
23.499
1.00
37.90
A
ATOM
2509
C
LYS
A
107
β10.082
β7.702
20.472
1.00
34.49
A
ATOM
2510
O
LYS
A
107
β10.542
β7.319
19.396
1.00
34.58
A
ATOM
2511
N
LYS
A
108
β9.683
β6.860
21.421
1.00
34.77
A
ATOM
2512
CA
LYS
A
108
β9.755
β5.416
21.208
1.00
34.85
A
ATOM
2513
CB
LYS
A
108
β9.397
β4.654
22.488
1.00
35.43
A
ATOM
2514
CG
LYS
A
108
β10.511
β4.602
23.526
1.00
36.43
A
ATOM
2515
CD
LYS
A
108
β10.639
β5.902
24.298
1.00
37.04
A
ATOM
2516
CE
LYS
A
108
β9.476
β6.082
25.262
1.00
37.43
A
ATOM
2517
NZ
LYS
A
108
β9.527
β7.411
25.947
1.00
37.89
A
ATOM
2518
C
LYS
A
108
β8.796
β5.016
20.088
1.00
34.70
A
ATOM
2519
O
LYS
A
108
β7.578
β5.103
20.239
1.00
34.50
A
ATOM
2520
N
GLN
A
109
β9.359
β4.575
18.968
1.00
34.41
A
ATOM
2521
CA
GLN
A
109
β8.575
β4.174
17.806
1.00
34.31
A
ATOM
2522
CB
GLN
A
109
β9.511
β3.809
16.651
1.00
35.11
A
ATOM
2523
CG
GLN
A
109
β8.806
β3.584
15.327
1.00
36.38
A
ATOM
2524
CD
GLN
A
109
β8.007
β4.800
14.893
1.00
37.34
A
ATOM
2525
OE1
GLN
A
109
β8.525
β5.922
14.858
1.00
37.88
A
ATOM
2526
NE2
GLN
A
109
β6.737
β4.586
14.560
1.00
37.71
A
ATOM
2527
C
GLN
A
109
β7.632
β3.006
18.082
1.00
33.82
A
ATOM
2528
O
GLN
A
109
β6.437
β3.086
17.802
1.00
33.77
A
ATOM
2529
N
ASP
A
110
β8.178
β1.921
18.621
1.00
33.24
A
ATOM
2530
CA
ASP
A
110
β7.393
β0.731
18.926
1.00
32.17
A
ATOM
2531
CB
ASP
A
110
β8.290
0.339
19.561
1.00
33.29
A
ATOM
2532
CG
ASP
A
110
β9.147
β0.208
20.689
1.00
34.12
A
ATOM
2533
OD1
ASP
A
110
β8.607
β0.469
21.785
1.00
34.82
A
ATOM
2534
OD2
ASP
A
110
β10.365
β0.383
20.474
1.00
35.05
A
ATOM
2535
C
ASP
A
110
β6.217
β1.045
19.845
1.00
30.99
A
ATOM
2536
O
ASP
A
110
β5.103
β0.561
19.626
1.00
30.41
A
ATOM
2537
N
VAL
A
111
β6.469
β1.852
20.870
1.00
29.43
A
ATOM
2538
CA
VAL
A
111
β5.430
β2.236
21.815
1.00
28.27
A
ATOM
2539
CB
VAL
A
111
β6.010
β3.086
22.964
1.00
28.68
A
ATOM
2540
CG1
VAL
A
111
β4.891
β3.532
23.899
1.00
28.43
A
ATOM
2541
CG2
VAL
A
111
β7.061
β2.285
23.718
1.00
28.82
A
ATOM
2542
C
VAL
A
111
β4.373
β3.061
21.089
1.00
27.11
A
ATOM
2543
O
VAL
A
111
β3.176
β2.848
21.258
1.00
26.42
A
ATOM
2544
N
LYS
A
112
β4.832
β4.005
20.276
1.00
26.09
A
ATOM
2545
CA
LYS
A
112
β3.936
β4.866
19.518
1.00
25.03
A
ATOM
2546
CB
LYS
A
112
β4.754
β5.880
18.717
1.00
25.17
A
ATOM
2547
CG
LYS
A
112
β3.932
β6.879
17.927
1.00
25.45
A
ATOM
2548
CD
LYS
A
112
β4.832
β7.932
17.297
1.00
25.91
A
ATOM
2549
CE
LYS
A
112
β4.021
β8.973
16.535
1.00
26.40
A
ATOM
2550
NZ
LYS
A
112
β4.889
β10.025
15.934
1.00
26.69
A
ATOM
2551
C
LYS
A
112
β3.055
β4.044
18.580
1.00
24.09
A
ATOM
2552
O
LYS
A
112
β1.832
β4.200
18.567
1.00
23.73
A
ATOM
2553
N
GLU
A
113
β3.685
β3.161
17.810
1.00
22.88
A
ATOM
2554
CA
GLU
A
113
β2.980
β2.314
16.853
1.00
22.08
A
ATOM
2555
CB
GLU
A
113
β3.993
β1.498
16.036
1.00
23.03
A
ATOM
2556
CG
GLU
A
113
β3.394
β0.676
14.915
1.00
24.94
A
ATOM
2557
CD
GLU
A
113
β4.453
β0.101
13.976
1.00
26.15
A
ATOM
2558
OE1
GLU
A
113
β5.181
β0.894
13.332
1.00
26.50
A
ATOM
2559
OE2
GLU
A
113
β4.556
1.142
13.881
1.00
27.05
A
ATOM
2560
C
GLU
A
113
β1.973
β1.383
17.532
1.00
20.78
A
ATOM
2561
O
GLU
A
113
β0.874
β1.162
17.022
1.00
19.80
A
ATOM
2562
N
GLN
A
114
β2.345
β0.839
18.684
1.00
19.79
A
ATOM
2563
CA
GLN
A
114
β1.450
0.047
19.406
1.00
19.27
A
ATOM
2564
CB
GLN
A
114
β2.154
0.632
20.634
1.00
20.01
A
ATOM
2565
CG
GLN
A
114
β1.301
1.615
21.423
1.00
21.19
A
ATOM
2566
CD
GLN
A
114
β0.997
2.890
20.650
1.00
22.15
A
ATOM
2567
OE1
GLN
A
114
β0.144
3.681
21.059
1.00
23.10
A
ATOM
2568
NE2
GLN
A
114
β1.699
3.102
19.536
1.00
21.70
A
ATOM
2569
C
GLN
A
114
β0.188
β0.709
19.838
1.00
18.22
A
ATOM
2570
O
GLN
A
114
0.927
β0.242
19.604
1.00
17.80
A
ATOM
2571
N
MET
A
115
β0.365
β1.877
20.452
1.00
17.56
A
ATOM
2572
CA
MET
A
115
0.769
β2.676
20.908
1.00
17.24
A
ATOM
2573
CB
MET
A
115
0.290
β3.905
21.693
1.00
19.31
A
ATOM
2574
CG
MET
A
115
1.431
β4.735
22.269
1.00
21.86
A
ATOM
2575
SD
MET
A
115
0.923
β5.795
23.655
1.00
26.35
A
ATOM
2576
CE
MET
A
115
0.941
β4.589
25.027
1.00
25.28
A
ATOM
2577
C
MET
A
115
1.655
β3.122
19.744
1.00
15.84
A
ATOM
2578
O
MET
A
115
2.882
β3.125
19.860
1.00
15.55
A
ATOM
2579
N
PHE
A
116
1.035
β3.509
18.632
1.00
14.07
A
ATOM
2580
CA
PHE
A
116
1.786
β3.928
17.452
1.00
13.26
A
ATOM
2581
CB
PHE
A
116
0.845
β4.301
16.300
1.00
12.53
A
ATOM
2582
CG
PHE
A
116
0.588
β5.775
16.176
1.00
12.20
A
ATOM
2583
CD1
PHE
A
116
β0.130
β6.453
17.154
1.00
12.43
A
ATOM
2584
CD2
PHE
A
116
1.076
β6.489
15.089
1.00
12.72
A
ATOM
2585
CE1
PHE
A
116
β0.360
β7.817
17.052
1.00
12.44
A
ATOM
2586
CE2
PHE
A
116
0.851
β7.864
14.974
1.00
12.31
A
ATOM
2587
CZ
PHE
A
116
0.131
β8.526
15.960
1.00
12.74
A
ATOM
2588
C
PHE
A
116
2.677
β2.775
17.002
1.00
12.47
A
ATOM
2589
O
PHE
A
116
3.870
β2.948
16.773
1.00
12.52
A
ATOM
2876
N
TYR
A
152
13.612
β19.507
9.014
1.00
7.45
A
ATOM
2877
CA
TYR
A
152
12.780
β18.882
10.032
1.00
7.80
A
ATOM
2878
CB
TYR
A
152
13.127
β19.416
11.419
1.00
7.71
A
ATOM
2879
CG
TYR
A
152
11.963
β19.316
12.386
1.00
8.94
A
ATOM
2880
CD1
TYR
A
152
10.717
β19.858
12.063
1.00
9.56
A
ATOM
2881
CE1
TYR
A
152
9.649
β19.802
12.961
1.00
9.81
A
ATOM
2882
CD2
TYR
A
152
12.110
β18.706
13.630
1.00
9.51
A
ATOM
2883
CE2
TYR
A
152
11.050
β18.642
14.534
1.00
9.37
A
ATOM
2884
CZ
TYR
A
152
9.828
β19.197
14.191
1.00
10.01
A
ATOM
2885
OH
TYR
A
152
8.787
β19.193
15.101
1.00
10.22
A
ATOM
2886
C
TYR
A
152
12.871
β17.368
10.032
1.00
7.80
A
ATOM
2887
O
TYR
A
152
11.906
β16.685
10.363
1.00
7.64
A
ATOM
2888
N
TRP
A
153
14.037
β16.848
9.671
1.00
7.83
A
ATOM
2889
CA
TRP
A
153
14.217
β15.409
9.615
1.00
8.29
A
ATOM
2890
CB
TRP
A
153
15.675
β15.058
9.323
1.00
8.19
A
ATOM
2891
CG
TRP
A
153
15.826
β13.715
8.694
1.00
8.54
A
ATOM
2892
CD2
TRP
A
153
15.414
β12.464
9.247
1.00
8.88
A
ATOM
2893
CE2
TRP
A
153
15.716
β11.467
8.299
1.00
8.91
A
ATOM
2894
CE3
TRP
A
153
14.816
β12.087
10.458
1.00
9.75
A
ATOM
2895
CD1
TRP
A
153
16.348
β13.438
7.466
1.00
8.71
A
ATOM
2896
NE1
TRP
A
153
16.285
β12.087
7.219
1.00
9.04
A
ATOM
2897
CZ2
TRP
A
153
15.440
β10.111
8.519
1.00
9.95
A
ATOM
2898
CZ3
TRP
A
153
14.541
β10.734
10.676
1.00
9.92
A
ATOM
2899
CH2
TRP
A
153
14.855
β9.766
9.708
1.00
9.14
A
ATOM
2900
C
TRP
A
153
13.336
β14.871
8.493
1.00
8.23
A
ATOM
2901
O
TRP
A
153
12.676
β13.852
8.647
1.00
8.77
A
ATOM
2902
N
GLU
A
154
13.336
β15.572
7.364
1.00
8.71
A
ATOM
2903
CA
GLU
A
154
12.547
β15.159
6.204
1.00
8.50
A
ATOM
2904
CB
GLU
A
154
12.862
β16.034
4.995
1.00
8.57
A
ATOM
2905
CG
GLU
A
154
12.336
β15.455
3.679
1.00
9.53
A
ATOM
2906
CD
GLU
A
154
10.920
β15.883
3.350
1.00
8.58
A
ATOM
2907
OE1
GLU
A
154
10.337
β15.318
2.400
1.00
9.21
A
ATOM
2908
OE2
GLU
A
154
10.397
β16.785
4.019
1.00
8.79
A
ATOM
2909
C
GLU
A
154
11.064
β15.205
6.496
1.00
8.22
A
ATOM
2910
O
GLU
A
154
10.310
β14.309
6.102
1.00
8.84
A
ATOM
2911
N
ILE
A
155
10.650
β16.258
7.191
1.00
7.89
A
ATOM
2912
CA
ILE
A
155
9.254
β16.444
7.547
1.00
6.85
A
ATOM
2913
CB
ILE
A
155
9.041
β17.887
8.105
1.00
7.23
A
ATOM
2914
CG2
ILE
A
155
7.742
β17.975
8.898
1.00
6.59
A
ATOM
2915
CG1
ILE
A
155
9.067
β18.893
6.939
1.00
7.31
A
ATOM
2916
CD1
ILE
A
155
9.155
β20.382
7.343
1.00
5.54
A
ATOM
2917
C
ILE
A
155
8.816
β15.378
8.568
1.00
7.33
A
ATOM
2918
O
ILE
A
155
7.801
β14.702
8.375
1.00
6.57
A
ATOM
2919
N
CYS
A
156
9.601
β15.196
9.628
1.00
7.49
A
ATOM
2920
CA
CYS
A
156
9.245
β14.209
10.638
1.00
7.46
A
ATOM
2921
CB
CYS
A
156
10.227
β14.252
11.818
1.00
7.91
A
ATOM
2922
SG
CYS
A
156
10.226
β15.769
12.755
1.00
8.41
A
ATOM
2923
C
CYS
A
156
9.230
β12.799
10.029
1.00
7.56
A
ATOM
2924
O
CYS
A
156
8.238
β12.075
10.148
1.00
7.15
A
ATOM
2925
N
SER
A
157
10.296
β12.427
9.319
1.00
7.31
A
ATOM
2926
CA
SER
A
157
10.345
β11.095
8.733
1.00
7.15
A
ATOM
2927
CB
SER
A
157
11.739
β10.802
8.137
1.00
6.90
A
ATOM
2928
OG
SER
A
157
12.045
β11.626
7.027
1.00
5.72
A
ATOM
2929
C
SER
A
157
9.226
β10.893
7.706
1.00
7.42
A
ATOM
2930
O
SER
A
157
8.700
β9.793
7.591
1.00
7.72
A
ATOM
2931
N
THR
A
158
8.831
β11.938
6.980
1.00
7.58
A
ATOM
2932
CA
THR
A
158
7.744
β11.762
6.012
1.00
8.17
A
ATOM
2933
CB
THR
A
158
7.434
β13.070
5.248
1.00
8.62
A
ATOM
2934
OG1
THR
A
158
8.325
β13.172
4.128
1.00
9.05
A
ATOM
2935
CG2
THR
A
158
5.989
β13.090
4.742
1.00
8.43
A
ATOM
2936
C
THR
A
158
6.491
β11.257
6.733
1.00
8.44
A
ATOM
2937
O
THR
A
158
5.843
β10.317
6.278
1.00
7.98
A
ATOM
2938
N
THR
A
159
6.178
β11.848
7.881
1.00
8.66
A
ATOM
2939
CA
THR
A
159
5.008
β11.421
8.630
1.00
9.74
A
ATOM
2940
CB
THR
A
159
4.661
β12.441
9.728
1.00
11.00
A
ATOM
2941
OG1
THR
A
159
4.147
β13.633
9.113
1.00
11.94
A
ATOM
2942
CG2
THR
A
159
3.603
β11.874
10.663
1.00
11.12
A
ATOM
2943
C
THR
A
159
5.136
β10.016
9.248
1.00
9.29
A
ATOM
2944
O
THR
A
159
4.201
β9.222
9.163
1.00
9.32
A
ATOM
2945
N
LEU
A
160
6.287
β9.707
9.850
1.00
9.10
A
ATOM
2946
CA
LEU
A
160
6.509
β8.394
10.464
1.00
8.76
A
ATOM
2947
CB
LEU
A
160
7.887
β8.342
11.143
1.00
8.08
A
ATOM
2948
CG
LEU
A
160
8.152
β9.296
12.318
1.00
8.40
A
ATOM
2949
CD1
LEU
A
160
9.616
β9.250
12.706
1.00
7.66
A
ATOM
2950
CD2
LEU
A
160
7.259
β8.925
13.491
1.00
7.69
A
ATOM
2951
C
LEU
A
160
6.424
β7.279
9.417
1.00
8.80
A
ATOM
2952
O
LEU
A
160
5.912
β6.192
9.691
1.00
8.81
A
ATOM
2953
N
LEU
A
161
6.946
β7.553
8.226
1.00
9.13
A
ATOM
2954
CA
LEU
A
161
6.921
β6.586
7.131
1.00
9.84
A
ATOM
2955
CB
LEU
A
161
7.637
β7.159
5.905
1.00
9.15
A
ATOM
2956
CG
LEU
A
161
9.144
β6.881
5.882
1.00
9.55
A
ATOM
2957
CD1
LEU
A
161
9.822
β7.612
4.700
1.00
9.05
A
ATOM
2958
CD2
LEU
A
161
9.351
β5.388
5.757
1.00
8.83
A
ATOM
2959
C
LEU
A
161
5.495
β6.184
6.768
1.00
10.43
A
ATOM
2960
O
LEU
A
161
5.262
β5.090
6.249
1.00
10.78
A
ATOM
2961
N
VAL
A
162
4.542
β7.068
7.055
1.00
10.57
A
ATOM
2962
CA
VAL
A
162
3.137
β6.794
6.776
1.00
11.31
A
ATOM
2963
CB
VAL
A
162
2.244
β8.045
7.041
1.00
11.09
A
ATOM
2964
CG1
VAL
A
162
0.770
β7.682
6.916
1.00
12.11
A
ATOM
2965
CG2
VAL
A
162
2.585
β9.147
6.047
1.00
11.31
A
ATOM
2966
C
VAL
A
162
2.660
β5.648
7.662
1.00
11.94
A
ATOM
2967
O
VAL
A
162
1.909
β4.789
7.214
1.00
12.85
A
ATOM
2968
N
PHE
A
163
3.104
β5.622
8.916
1.00
12.19
A
ATOM
2969
CA
PHE
A
163
2.681
β4.561
9.825
1.00
12.54
A
ATOM
2970
CB
PHE
A
163
2.500
β5.112
11.239
1.00
13.07
A
ATOM
2971
CG
PHE
A
163
1.527
β6.248
11.321
1.00
14.49
A
ATOM
2972
CD1
PHE
A
163
1.959
β7.555
11.156
1.00
14.30
A
ATOM
2973
CD2
PHE
A
163
0.168
β6.007
11.532
1.00
14.47
A
ATOM
2974
CE1
PHE
A
163
1.058
β8.618
11.197
1.00
15.26
A
ATOM
2975
CE2
PHE
A
163
β0.743
β7.061
11.574
1.00
15.43
A
ATOM
2976
CZ
PHE
A
163
β0.297
β8.371
11.406
1.00
14.83
A
ATOM
2977
C
PHE
A
163
3.625
β3.362
9.868
1.00
12.48
A
ATOM
2978
O
PHE
A
163
3.233
β2.280
10.305
1.00
12.19
A
ATOM
3252
N
THR
A
197
β2.372
β16.130
2.207
1.00
8.89
A
ATOM
3253
CA
THR
A
197
β3.090
β15.716
3.399
1.00
9.12
A
ATOM
3254
CB
THR
A
197
β3.159
β16.854
4.438
1.00
8.54
A
ATOM
3255
OG1
THR
A
197
β1.826
β17.241
4.803
1.00
7.22
A
ATOM
3256
CG2
THR
A
197
β3.891
β18.055
3.859
1.00
8.20
A
ATOM
3257
C
THR
A
197
β2.349
β14.557
4.045
1.00
10.07
A
ATOM
3258
O
THR
A
197
β1.153
β14.380
3.829
1.00
9.98
A
ATOM
3259
N
LYS
A
198
β3.063
β13.756
4.821
1.00
11.83
A
ATOM
3260
CA
LYS
A
198
β2.431
β12.648
5.525
1.00
14.16
A
ATOM
3261
CB
LYS
A
198
β3.407
β11.497
5.746
1.00
14.77
A
ATOM
3262
CG
LYS
A
198
β2.803
β10.367
6.571
1.00
16.50
A
ATOM
3263
CD
LYS
A
198
β3.868
β9.483
7.196
1.00
17.64
A
ATOM
3264
CE
LYS
A
198
β3.217
β8.361
8.008
1.00
18.15
A
ATOM
3265
NZ
LYS
A
198
β4.215
β7.462
8.646
1.00
18.92
A
ATOM
3266
C
LYS
A
198
β2.042
β13.213
6.882
1.00
15.13
A
ATOM
3267
O
LYS
A
198
β2.869
β13.236
7.788
1.00
17.31
A
ATOM
3268
N
LEU
A
199
β0.803
β13.670
7.005
1.00
14.65
A
ATOM
3269
CA
LEU
A
199
β0.257
β14.254
8.234
1.00
13.81
A
ATOM
3270
CB
LEU
A
199
β1.137
β13.966
9.468
1.00
15.00
A
ATOM
3271
CG
LEU
A
199
β1.354
β12.517
9.953
1.00
15.52
A
ATOM
3272
CD1
LEU
A
199
β2.352
β12.514
11.110
1.00
15.65
A
ATOM
3273
CD2
LEU
A
199
β0.032
β11.901
10.400
1.00
16.55
A
ATOM
3274
C
LEU
A
199
β0.078
β15.770
8.070
1.00
13.40
A
ATOM
3275
O
LEU
A
199
0.673
β16.360
8.862
1.00
12.28
A
ATOM
3276
OXT
LEU
A
199
β0.695
β16.347
7.147
1.00
12.25
A
ATOM
6573
N1
GSH
F
200
4.240
β22.620
20.817
1.00
44.60
F
ATOM
6574
CA1
GSH
F
200
3.413
β23.575
20.073
1.00
44.99
F
ATOM
6575
C1
GSH
F
200
4.146
β24.142
18.822
1.00
44.16
F
ATOM
6576
O11
GSH
F
200
5.277
β23.724
18.545
1.00
44.01
F
ATOM
6577
O12
GSH
F
200
3.502
β25.050
18.113
1.00
43.49
F
ATOM
6578
CB1
GSH
F
200
2.101
β22.895
19.661
1.00
45.74
F
ATOM
6579
CG1
GSH
F
200
1.180
β22.538
20.853
1.00
46.69
F
ATOM
6580
CD1
GSH
F
200
0.010
β21.712
20.254
1.00
47.11
F
ATOM
6581
OE1
GSH
F
200
β0.142
β20.530
20.586
1.00
47.97
F
ATOM
6582
N2
GSH
F
200
β0.754
β22.340
19.334
1.00
47.00
F
ATOM
6583
CA2
GSH
F
200
β1.817
β21.594
18.641
1.00
46.63
F
ATOM
6584
C2
GSH
F
200
β3.172
β22.214
18.985
1.00
46.78
F
ATOM
6585
O2
GSH
F
200
β3.381
β23.428
18.891
1.00
46.26
F
ATOM
6586
CB2
GSH
F
200
β1.659
β21.704
17.108
1.00
46.61
F
ATOM
6587
SG2
GSH
F
200
β0.726
β20.334
16.354
1.00
45.55
F
ATOM
6588
N3
GSH
F
200
β4.138
β21.341
19.347
1.00
47.03
F
ATOM
6589
CA3
GSH
F
200
β5.549
β21.727
19.555
1.00
47.63
F
ATOM
6590
C3
GSH
F
200
β5.805
β21.983
21.029
1.00
47.96
F
ATOM
6591
O31
GSH
F
200
β6.963
β22.325
21.339
1.00
48.33
F
ATOM
6592
O32
GSH
F
200
β4.849
β21.855
21.833
1.00
48.13
F
ATOM
6684
C1
CBD
V
201
1.320
β16.944
18.446
1.00
55.65
V
ATOM
6685
SA
CBD
V
201
0.790
β17.122
20.115
1.00
56.02
V
ATOM
6686
O1A
CBD
V
201
1.575
β18.205
20.799
1.00
55.76
V
ATOM
6687
O2A
CBD
V
201
β0.636
β17.464
19.966
1.00
55.91
V
ATOM
6688
O3A
CBD
V
201
1.221
β15.829
20.717
1.00
55.92
V
ATOM
6689
C2
CBD
V
201
2.711
β17.027
18.129
1.00
55.38
V
ATOM
6690
N2
CBD
V
201
3.702
β17.265
19.274
1.00
55.19
V
ATOM
6691
C3
CBD
V
201
3.112
β16.894
16.760
1.00
55.20
V
ATOM
6692
C4
CBD
V
201
4.532
β16.974
16.323
1.00
54.93
V
ATOM
6693
O4
CBD
V
201
5.374
β17.167
17.212
1.00
55.39
V
ATOM
6694
C5
CBD
V
201
5.017
β16.849
14.925
1.00
54.45
V
ATOM
6695
C6
CBD
V
201
6.495
β16.945
14.509
1.00
54.14
V
ATOM
6696
C7
CBD
V
201
6.812
β16.806
13.140
1.00
53.94
V
ATOM
6697
C8
CBD
V
201
5.803
β16.585
12.172
1.00
53.98
V
ATOM
6698
C9
CBD
V
201
4.432
β16.493
12.529
1.00
54.22
V
ATOM
6699
C10
CBD
V
201
4.023
β16.624
13.897
1.00
54.48
V
ATOM
6700
C11
CBD
V
201
2.621
β16.543
14.333
1.00
54.89
V
ATOM
6701
O11
CBD
V
201
1.771
β16.353
13.468
1.00
54.55
V
ATOM
6702
C12
CBD
V
201
2.094
β16.666
15.725
1.00
55.45
V
ATOM
6703
C13
CBD
V
201
0.676
β16.584
16.095
1.00
56.18
V
ATOM
6704
C14
CBD
V
201
0.298
β16.725
17.474
1.00
55.98
V
ATOM
6705
NB
CBD
V
201
β0.387
β16.360
15.063
1.00
57.55
V
ATOM
6706
CB1
CBD
V
201
β4.096
β17.069
15.898
1.00
61.45
V
ATOM
6707
SB
CBD
V
201
β5.117
β18.384
16.588
1.00
62.03
V
ATOM
6708
O1B
CBD
V
201
β5.591
β17.837
17.918
1.00
62.06
V
ATOM
6709
O2B
CBD
V
201
β4.217
β19.550
16.781
1.00
62.13
V
ATOM
6710
O3B
CBD
V
201
β6.221
β18.727
15.629
1.00
61.84
V
ATOM
6711
CB2
CBD
V
201
β4.648
β15.806
15.457
1.00
61.61
V
ATOM
6712
CB3
CBD
V
201
β3.798
β14.783
14.909
1.00
60.85
V
ATOM
6713
CB4
CBD
V
201
β2.415
β14.973
14.785
1.00
59.79
V
ATOM
6714
CB5
CBD
V
201
β1.838
β16.208
15.214
1.00
59.24
V
ATOM
6715
CB6
CBD
V
201
β2.667
β17.266
15.769
1.00
60.28
V
ATOM
6716
NC
CBD
V
201
β6.100
β15.699
15.626
1.00
62.61
V
ATOM
6717
NC1
CBD
V
201
β7.272
β13.869
16.843
1.00
64.01
V
ATOM
6718
CC2
CBD
V
201
β7.958
β12.677
16.830
1.00
64.30
V
ATOM
6719
XCL
CBD
V
201
β8.536
β11.955
18.433
1.00
64.97
V
ATOM
6720
NC3
CBD
V
201
β8.179
β12.086
15.587
1.00
64.60
V
ATOM
6721
CC4
CBD
V
201
β7.742
β12.647
14.411
1.00
64.72
V
ATOM
6722
NC5
CBD
V
201
β7.067
β13.826
14.459
1.00
64.27
V
ATOM
6723
CC6
CBD
V
201
β6.835
β14.427
15.666
1.00
63.60
V
ATOM
6724
ND
CBD
V
201
β7.999
β11.990
13.118
1.00
65.16
V
ATOM
6725
CD1
CBD
V
201
β6.460
β11.914
11.166
1.00
65.80
V
ATOM
6726
SD
CBD
V
201
β5.663
β10.543
12.000
1.00
66.14
V
ATOM
6727
O1D
CBD
V
201
β4.963
β11.035
13.249
1.00
66.20
V
ATOM
6728
O2D
CBD
V
201
β6.740
β9.533
12.229
1.00
66.14
V
ATOM
6729
O3D
CBD
V
201
β4.469
β9.967
11.283
1.00
66.06
V
ATOM
6730
CD2
CBD
V
201
β7.612
β12.553
11.819
1.00
65.58
V
ATOM
6731
CD3
CBD
V
201
β8.282
β13.667
11.168
1.00
65.50
V
ATOM
6732
CD4
CBD
V
201
β7.820
β14.138
9.898
1.00
65.62
V
ATOM
6733
CD5
CBD
V
201
β6.689
β13.516
9.253
1.00
65.58
V
ATOM
6734
CD6
CBD
V
201
β6.009
β12.418
9.867
1.00
65.66
V
ATOM
6736
CA + 2
CA2
M
902
10.668
β20.783
23.896
1.00
51.04
M
ATOM
6737
OH2
WAT
S
1
1.351
β21.691
3.667
1.00
7.98
S
ATOM
6739
OH2
WAT
S
3
β1.239
β27.422
7.740
1.00
3.33
S
ATOM
6740
OH2
WAT
S
4
8.134
β25.070
19.531
1.00
9.51
S
ATOM
6743
OH2
WAT
S
7
6.599
β20.828
11.162
1.00
4.11
S
ATOM
6747
OH2
WAT
S
11
5.286
β16.048
7.235
1.00
3.73
S
ATOM
6751
OH2
WAT
S
15
6.780
β21.479
14.227
1.00
6.02
S
ATOM
6758
OH2
WAT
S
22
0.702
β16.833
2.360
1.00
8.75
S
ATOM
6760
OH2
WAT
S
24
7.629
β15.477
2.582
1.00
9.74
S
ATOM
6761
OH2
WAT
S
25
β2.129
β33.873
12.001
1.00
6.94
S
ATOM
6772
OH2
WAT
S
36
0.027
β13.756
1.035
1.00
15.53
S
ATOM
6773
OH2
WAT
S
37
2.414
β15.170
10.370
1.00
10.38
S
ATOM
6777
OH2
WAT
S
42
9.861
β20.611
21.788
1.00
19.36
S
ATOM
6782
OH2
WAT
S
47
β0.738
β19.696
3.763
1.00
7.26
S
ATOM
6786
OH2
WAT
S
51
β8.079
β21.562
9.291
1.00
11.54
S
ATOM
6798
OH2
WAT
S
63
11.971
β27.063
20.805
1.00
13.89
S
ATOM
6799
OH2
WAT
S
64
β6.746
β29.289
4.136
1.00
17.17
S
ATOM
6806
OH2
WAT
S
71
2.082
β27.303
18.951
1.00
6.50
S
ATOM
6808
OH2
WAT
S
73
6.370
β34.029
20.049
1.00
7.66
S
ATOM
6833
OH2
WAT
S
98
β0.925
β29.526
21.487
1.00
8.88
S
ATOM
6873
OH2
WAT
S
138
12.612
β27.001
23.449
1.00
21.34
S
ATOM
6881
OH2
WAT
S
146
1.862
β24.047
27.300
1.00
13.69
S
ATOM
6900
OH2
WAT
S
165
8.353
β19.515
24.914
1.00
21.77
S
ATOM
6940
OH2
WAT
S
205
β5.859
β14.566
5.222
1.00
13.11
S
ATOM
6972
OH2
WAT
S
237
β2.575
β19.558
21.111
1.00
44.73
S
ATOM
6992
OH2
WAT
S
257
β8.895
β24.364
5.325
1.00
26.95
S
ATOM
6996
OH2
WAT
S
261
4.413
β17.589
25.511
1.00
30.40
S
ATOM
7000
OH2
WAT
S
265
β5.639
β28.605
26.537
1.00
35.00
S
ATOM
7015
OH2
WAT
S
280
β6.647
β16.720
1.613
1.00
29.73
S
ATOM
7031
OH2
WAT
S
296
13.593
β19.947
25.168
1.00
25.03
S
ATOM
7053
OH2
WAT
S
318
6.658
β19.330
21.220
1.00
29.42
S
ATOM
7057
OH2
WAT
S
322
7.702
β22.083
20.657
1.00
26.23
S
ATOM
7060
OH2
WAT
S
325
13.812
β24.922
22.589
1.00
25.62
S
ATOM
7066
OH2
WAT
S
331
β3.023
β35.741
20.966
1.00
51.90
S
ATOM
7071
OH2
WAT
S
336
8.646
β22.439
23.070
1.00
32.36
S
ATOM
7117
OH2
WAT
S
383
β7.864
β19.607
18.001
1.00
49.01
S
ATOM
7119
OH2
WAT
S
385
12.122
β19.312
22.304
1.00
36.04
S
ATOM
7149
OH2
WAT
S
415
4.500
β17.354
9.500
1.00
17.11
S
ATOM
7151
OH2
WAT
S
417
3.003
β10.979
2.789
1.00
8.57
S
ATOM
7161
OH2
WAT
S
427
1.666
β28.319
21.869
1.00
9.23
S
ATOM
7173
OH2
WAT
S
439
1.707
β26.590
23.994
1.00
20.49
S
ATOM
7175
OH2
WAT
S
441
β7.142
β12.553
6.181
1.00
27.77
S
ATOM
7217
OH2
WAT
S
483
β1.287
β25.245
26.731
1.00
38.16
S
ATOM
7239
OH2
WAT
S
505
8.962
β18.324
22.747
1.00
40.69
S
ATOM
7269
OH2
WAT
S
535
β8.231
β19.382
10.779
1.00
39.27
S
ATOM
7291
OH2
WAT
S
557
β7.790
β15.423
3.534
1.00
48.88
S
ATOM
7294
OH2
WAT
S
560
β6.131
β17.042
6.655
1.00
28.01
S
ATOM
7305
OH2
WAT
S
571
β5.344
β20.658
29.405
1.00
33.64
S
ATOM
7319
OH2
WAT
S
585
β8.529
β10.641
23.648
1.00
36.23
S
ATOM
7335
OH2
WAT
S
601
13.245
β24.342
20.045
1.00
20.43
S
ATOM
7341
OH2
WAT
S
607
15.091
β23.061
18.509
1.00
28.00
S
ATOM
7342
OH2
WAT
S
608
2.114
β23.889
24.521
1.00
24.13
S
ATOM
7354
OH2
WAT
S
620
β5.822
β33.782
12.796
1.00
39.40
S
ATOM
7412
OH2
WAT
S
679
β4.210
β15.053
7.903
1.00
7.85
S
ATOM
7416
OH2
WAT
S
683
β11.812
β20.860
17.588
1.00
35.78
S
ATOM
7418
OH2
WAT
S
685
β5.319
β36.445
17.400
1.00
36.65
S
ATOM
7432
OH2
WAT
S
701
0.414
β10.954
3.856
1.00
3.57
S
ATOM
7433
OH2
WAT
S
702
3.171
β13.470
2.015
1.00
31.21
S
ATOM
7518
OH2
WAT
S
792
β6.880
β19.345
1.064
1.00
28.83
S
ATOM
7544
OH2
WAT
S
818
β14.589
β21.459
10.093
1.00
28.52
S
ATOM
7546
OH2
WAT
S
820
β15.291
β27.899
16.026
1.00
38.45
S
ATOM
7576
OH2
WAT
S
850
4.135
β19.875
21.107
1.00
51.02
S
ATOM
7581
OH2
WAT
S
855
5.075
β11.173
29.078
1.00
44.63
S
ATOM
7582
OH2
WAT
S
856
β1.969
β27.093
28.386
1.00
36.21
S
ATOM
7590
OH2
WAT
S
864
1.742
β9.916
24.316
1.00
49.81
S
ATOM
7591
OH2
WAT
S
865
6.598
β16.698
4.969
1.00
27.41
S
TABLE 8
Three-dimensional structural coordinate of the complex of
human hematopoietic PGDS (SEQ ID NO: 1) with magnesium,
glutathione and 4-benzhydryloxy-1-{3-(1H-tetrazol-5-yl)-
propyl}piperidine
(HQL-79)
ATOM
4966
N
TYR
A
8
17.463
β2.741
10.967
1.00
2.30
A
ATOM
4967
CA
TYR
A
8
16.069
β2.648
11.384
1.00
2.27
A
ATOM
4968
CB
TYR
A
8
15.463
β1.311
10.947
1.00
1.93
A
ATOM
4969
CG
TYR
A
8
14.123
β1.007
11.579
1.00
1.75
A
ATOM
4970
CD1
TYR
A
8
13.996
β0.888
12.962
1.00
1.76
A
ATOM
4971
CE1
TYR
A
8
12.771
β0.568
13.551
1.00
1.82
A
ATOM
4972
CD2
TYR
A
8
12.987
β0.803
10.792
1.00
1.81
A
ATOM
4973
CE2
TYR
A
8
11.762
β0.479
11.366
1.00
2.19
A
ATOM
4974
CZ
TYR
A
8
11.658
β0.360
12.748
1.00
1.84
A
ATOM
4975
OH
TYR
A
8
10.456
β0.003
13.318
1.00
2.39
A
ATOM
4976
C
TYR
A
8
15.320
β3.786
10.709
1.00
2.74
A
ATOM
4977
O
TYR
A
8
15.902
β4.543
9.939
1.00
2.59
A
ATOM
4978
N
PHE
A
9
14.033
β3.916
11.011
1.00
3.54
A
ATOM
4979
CA
PHE
A
9
13.216
β4.945
10.378
1.00
4.12
A
ATOM
4980
CB
PHE
A
9
11.873
β5.079
11.102
1.00
4.53
A
ATOM
4981
CG
PHE
A
9
11.981
β5.579
12.511
1.00
4.71
A
ATOM
4982
CD1
PHE
A
9
11.552
β4.791
13.577
1.00
5.32
A
ATOM
4983
CD2
PHE
A
9
12.499
β6.844
12.777
1.00
5.02
A
ATOM
4984
CE1
PHE
A
9
11.639
β5.256
14.889
1.00
5.60
A
ATOM
4985
CE2
PHE
A
9
12.589
β7.316
14.085
1.00
5.47
A
ATOM
4986
CZ
PHE
A
9
12.158
β6.521
15.142
1.00
5.95
A
ATOM
4987
C
PHE
A
9
12.946
β4.517
8.936
1.00
4.36
A
ATOM
4988
O
PHE
A
9
13.277
β3.398
8.532
1.00
4.11
A
ATOM
4989
N
ASN
A
10
12.354
β5.405
8.146
1.00
4.68
A
ATOM
4990
CA
ASN
A
10
12.026
β5.046
6.778
1.00
5.42
A
ATOM
4991
CB
ASN
A
10
11.933
β6.278
5.880
1.00
5.82
A
ATOM
4992
CG
ASN
A
10
11.502
β5.933
4.465
1.00
6.24
A
ATOM
4993
OD1
ASN
A
10
11.787
β4.841
3.954
1.00
6.66
A
ATOM
4994
ND2
ASN
A
10
10.822
β6.869
3.814
1.00
7.65
A
ATOM
4995
C
ASN
A
10
10.694
β4.319
6.813
1.00
5.70
A
ATOM
4996
O
ASN
A
10
9.636
β4.892
6.537
1.00
5.50
A
ATOM
4997
N
MET
A
11
10.763
β3.054
7.208
1.00
6.01
A
ATOM
4998
CA
MET
A
11
9.597
β2.189
7.287
1.00
6.18
A
ATOM
4999
CB
MET
A
11
8.725
β2.548
8.500
1.00
9.09
A
ATOM
5000
CG
MET
A
11
9.416
β2.585
9.840
1.00
11.64
A
ATOM
5001
SD
MET
A
11
8.242
β3.077
11.159
1.00
15.13
A
ATOM
5002
CE
MET
A
11
8.390
β4.861
11.133
1.00
14.75
A
ATOM
5003
C
MET
A
11
10.072
β0.749
7.378
1.00
5.10
A
ATOM
5004
O
MET
A
11
11.250
β0.502
7.633
1.00
4.65
A
ATOM
5005
N
ARG
A
12
9.168
0.193
7.132
1.00
4.17
A
ATOM
5006
CA
ARG
A
12
9.518
1.607
7.220
1.00
3.48
A
ATOM
5007
CB
ARG
A
12
8.395
2.484
6.640
1.00
3.58
A
ATOM
5008
CG
ARG
A
12
8.129
2.254
5.147
1.00
4.20
A
ATOM
5009
CD
ARG
A
12
7.130
3.273
4.574
1.00
4.87
A
ATOM
5010
NE
ARG
A
12
5.888
3.302
5.344
1.00
5.23
A
ATOM
5011
CZ
ARG
A
12
4.941
2.372
5.278
1.00
5.80
A
ATOM
5012
NH1
ARG
A
12
5.080
1.336
4.466
1.00
5.95
A
ATOM
5013
NH2
ARG
A
12
3.865
2.465
6.052
1.00
5.74
A
ATOM
5014
C
ARG
A
12
9.725
1.891
8.704
1.00
2.96
A
ATOM
5015
O
ARG
A
12
10.844
2.170
9.144
1.00
2.74
A
ATOM
5016
N
GLY
A
13
8.639
1.808
9.466
1.00
2.56
A
ATOM
5017
CA
GLY
A
13
8.697
2.009
10.904
1.00
2.19
A
ATOM
5018
C
GLY
A
13
9.591
3.120
11.415
1.00
2.22
A
ATOM
5019
O
GLY
A
13
9.625
4.212
10.850
1.00
2.01
A
ATOM
5020
N
ARG
A
14
10.321
2.833
12.489
1.00
2.32
A
ATOM
5021
CA
ARG
A
14
11.192
3.823
13.108
1.00
2.60
A
ATOM
5022
CB
ARG
A
14
11.457
3.436
14.570
1.00
2.99
A
ATOM
5023
CG
ARG
A
14
10.223
3.584
15.442
1.00
4.04
A
ATOM
5024
CD
ARG
A
14
10.492
3.265
16.906
1.00
5.12
A
ATOM
5025
NE
ARG
A
14
9.320
3.584
17.718
1.00
6.44
A
ATOM
5026
CZ
ARG
A
14
8.960
4.815
18.073
1.00
7.09
A
ATOM
5027
NH1
ARG
A
14
9.688
5.867
17.709
1.00
7.50
A
ATOM
5028
NH2
ARG
A
14
7.841
4.998
18.765
1.00
7.96
A
ATOM
5029
C
ARG
A
14
12.510
4.077
12.392
1.00
2.41
A
ATOM
5030
O
ARG
A
14
13.238
4.997
12.750
1.00
2.83
A
ATOM
5031
N
ALA
A
15
12.822
3.277
11.378
1.00
2.21
A
ATOM
5032
CA
ALA
A
15
14.068
3.484
10.648
1.00
1.80
A
ATOM
5033
CB
ALA
A
15
14.627
2.144
10.156
1.00
2.27
A
ATOM
5034
C
ALA
A
15
13.858
4.405
9.458
1.00
1.82
A
ATOM
5035
O
ALA
A
15
14.815
4.976
8.938
1.00
1.57
A
ATOM
5036
N
GLU
A
16
12.610
4.575
9.033
1.00
1.93
A
ATOM
5037
CA
GLU
A
16
12.359
5.372
7.840
1.00
1.94
A
ATOM
5038
CB
GLU
A
16
10.870
5.346
7.482
1.00
2.14
A
ATOM
5039
CG
GLU
A
16
10.579
5.687
6.016
1.00
2.49
A
ATOM
5040
CD
GLU
A
16
11.126
4.665
5.011
1.00
3.04
A
ATOM
5041
OE1
GLU
A
16
11.667
3.615
5.422
1.00
3.42
A
ATOM
5042
OE2
GLU
A
16
11.008
4.916
3.793
1.00
3.55
A
ATOM
5043
C
GLU
A
16
12.875
6.801
7.878
1.00
1.89
A
ATOM
5044
O
GLU
A
16
13.356
7.302
6.866
1.00
1.73
A
ATOM
5045
N
ILE
A
17
12.807
7.460
9.030
1.00
1.19
A
ATOM
5046
CA
ILE
A
17
13.306
8.825
9.107
1.00
1.35
A
ATOM
5047
CB
ILE
A
17
13.031
9.454
10.510
1.00
1.50
A
ATOM
5048
CG2
ILE
A
17
13.702
8.649
11.614
1.00
1.52
A
ATOM
5049
CG1
ILE
A
17
13.514
10.909
10.532
1.00
1.26
A
ATOM
5050
CD1
ILE
A
17
12.833
11.795
9.501
1.00
1.74
A
ATOM
5051
C
ILE
A
17
14.807
8.856
8.760
1.00
1.44
A
ATOM
5052
O
ILE
A
17
15.275
9.775
8.079
1.00
2.26
A
ATOM
5242
N
TRP
A
39
16.279
β11.644
14.583
1.00
11.83
A
ATOM
5243
CA
TRP
A
39
16.330
β10.580
15.586
1.00
11.41
A
ATOM
5244
CB
TRP
A
39
14.938
β9.947
15.714
1.00
10.48
A
ATOM
5245
CG
TRP
A
39
14.752
β8.981
16.856
1.00
9.62
A
ATOM
5246
CD2
TRP
A
39
15.630
β7.913
17.256
1.00
9.22
A
ATOM
5247
CE2
TRP
A
39
15.022
β7.269
18.356
1.00
9.06
A
ATOM
5248
CE3
TRP
A
39
16.865
β7.439
16.793
1.00
8.94
A
ATOM
5249
CD1
TRP
A
39
13.687
β8.935
17.705
1.00
9.52
A
ATOM
5250
NE1
TRP
A
39
13.842
β7.915
18.607
1.00
9.30
A
ATOM
5251
CZ2
TRP
A
39
15.608
β6.173
19.005
1.00
8.71
A
ATOM
5252
CZ3
TRP
A
39
17.450
β6.345
17.442
1.00
8.93
A
ATOM
5253
CH2
TRP
A
39
16.817
β5.729
18.536
1.00
8.40
A
ATOM
5254
C
TRP
A
39
16.848
β11.032
16.960
1.00
11.66
A
ATOM
5255
O
TRP
A
39
17.710
β10.382
17.547
1.00
11.72
A
ATOM
5256
N
PRO
A
40
16.337
β12.156
17.487
1.00
12.01
A
ATOM
5257
CD
PRO
A
40
15.261
β13.023
16.971
1.00
12.11
A
ATOM
5258
CA
PRO
A
40
16.795
β12.629
18.799
1.00
12.31
A
ATOM
5259
CB
PRO
A
40
16.171
β14.016
18.894
1.00
12.32
A
ATOM
5260
CG
PRO
A
40
14.862
β13.816
18.203
1.00
12.38
A
ATOM
5261
C
PRO
A
40
18.308
β12.656
19.023
1.00
12.59
A
ATOM
5262
O
PRO
A
40
18.799
β12.163
20.042
1.00
12.72
A
ATOM
5263
N
GLU
A
41
19.053
β13.223
18.081
1.00
12.84
A
ATOM
5264
CA
GLU
A
41
20.500
β13.309
18.231
1.00
13.09
A
ATOM
5265
CB
GLU
A
41
21.054
β14.364
17.270
1.00
14.07
A
ATOM
5266
CG
GLU
A
41
20.459
β15.745
17.544
1.00
15.68
A
ATOM
5267
CD
GLU
A
41
20.995
β16.831
16.634
1.00
16.54
A
ATOM
5268
OE1
GLU
A
41
20.297
β17.854
16.473
1.00
17.39
A
ATOM
5269
OE2
GLU
A
41
22.109
β16.677
16.088
1.00
17.54
A
ATOM
5270
C
GLU
A
41
21.229
β11.972
18.074
1.00
12.61
A
ATOM
5271
O
GLU
A
41
22.373
β11.827
18.506
1.00
12.75
A
ATOM
5272
N
ILE
A
42
20.566
β10.995
17.467
1.00
11.99
A
ATOM
5273
CA
ILE
A
42
21.160
β9.673
17.307
1.00
11.37
A
ATOM
5274
CB
ILE
A
42
20.596
β8.939
16.065
1.00
11.34
A
ATOM
5275
CG2
ILE
A
42
20.978
β7.464
16.105
1.00
11.36
A
ATOM
5276
CG1
ILE
A
42
21.128
β9.596
14.788
1.00
11.71
A
ATOM
5277
CD1
ILE
A
42
20.546
β9.013
13.510
1.00
11.80
A
ATOM
5278
C
ILE
A
42
20.819
β8.870
18.561
1.00
11.10
A
ATOM
5279
O
ILE
A
42
21.665
β8.178
19.123
1.00
10.73
A
ATOM
5280
N
LYS
A
43
19.571
β8.996
19.000
1.00
10.69
A
ATOM
5281
CA
LYS
A
43
19.075
β8.292
20.176
1.00
11.07
A
ATOM
5282
CB
LYS
A
43
17.665
β8.788
20.506
1.00
10.56
A
ATOM
5283
CG
LYS
A
43
17.027
β8.164
21.737
1.00
10.22
A
ATOM
5284
CD
LYS
A
43
15.654
β8.770
21.969
1.00
10.10
A
ATOM
5285
CE
LYS
A
43
14.982
β8.200
23.204
1.00
9.67
A
ATOM
5286
NZ
LYS
A
43
14.601
β6.767
23.037
1.00
9.62
A
ATOM
5287
C
LYS
A
43
19.986
β8.462
21.391
1.00
11.41
A
ATOM
5288
O
LYS
A
43
20.292
β7.495
22.089
1.00
11.31
A
ATOM
5328
N
GLY
A
49
18.949
β3.542
23.669
1.00
8.96
A
ATOM
5329
CA
GLY
A
49
18.093
β4.495
22.982
1.00
8.21
A
ATOM
5330
C
GLY
A
49
16.991
β3.983
22.078
1.00
7.54
A
ATOM
5331
O
GLY
A
49
15.959
β4.642
21.937
1.00
7.64
A
ATOM
5332
N
LYS
A
50
17.203
β2.832
21.444
1.00
6.95
A
ATOM
5333
CA
LYS
A
50
16.197
β2.263
20.554
1.00
6.45
A
ATOM
5334
CB
LYS
A
50
15.528
β1.042
21.199
1.00
7.37
A
ATOM
5335
CG
LYS
A
50
14.831
β1.283
22.528
1.00
9.43
A
ATOM
5336
CD
LYS
A
50
13.634
β2.197
22.385
1.00
10.69
A
ATOM
5337
CE
LYS
A
50
12.660
β2.004
23.550
1.00
11.86
A
ATOM
5338
NZ
LYS
A
50
13.354
β1.838
24.858
1.00
12.34
A
ATOM
5339
C
LYS
A
50
16.803
β1.810
19.233
1.00
5.62
A
ATOM
5340
O
LYS
A
50
17.999
β1.515
19.152
1.00
4.99
A
ATOM
5341
N
ILE
A
51
15.968
β1.766
18.198
1.00
4.81
A
ATOM
5342
CA
ILE
A
51
16.386
β1.277
16.892
1.00
4.23
A
ATOM
5343
CB
ILE
A
51
16.427
β2.400
15.821
1.00
4.50
A
ATOM
5344
CG2
ILE
A
51
17.736
β3.173
15.951
1.00
4.04
A
ATOM
5345
CG1
ILE
A
51
15.214
β3.320
15.954
1.00
4.67
A
ATOM
5346
CD1
ILE
A
51
15.125
β4.353
14.851
1.00
5.01
A
ATOM
5347
C
ILE
A
51
15.403
β0.173
16.503
1.00
3.91
A
ATOM
5348
O
ILE
A
51
14.295
β0.096
17.037
1.00
3.85
A
ATOM
5349
N
PRO
A
52
15.769
0.677
15.540
1.00
3.47
A
ATOM
5350
CD
PRO
A
52
14.929
1.849
15.221
1.00
3.53
A
ATOM
5351
CA
PRO
A
52
17.011
0.704
14.767
1.00
3.15
A
ATOM
5352
CB
PRO
A
52
16.712
1.735
13.687
1.00
3.26
A
ATOM
5353
CG
PRO
A
52
15.878
2.741
14.442
1.00
3.38
A
ATOM
5354
C
PRO
A
52
18.294
1.063
15.490
1.00
3.11
A
ATOM
5355
O
PRO
A
52
18.288
1.690
16.547
1.00
3.03
A
ATOM
5356
N
ILE
A
53
19.394
0.632
14.887
1.00
3.27
A
ATOM
5357
CA
ILE
A
53
20.723
0.974
15.351
1.00
3.18
A
ATOM
5358
CB
ILE
A
53
21.495
β0.199
16.021
1.00
3.72
A
ATOM
5359
CG2
ILE
A
53
20.858
β0.553
17.356
1.00
4.09
A
ATOM
5360
CG1
ILE
A
53
21.596
β1.386
15.064
1.00
4.16
A
ATOM
5361
CD1
ILE
A
53
22.466
β2.510
15.594
1.00
5.20
A
ATOM
5362
C
ILE
A
53
21.453
1.369
14.074
1.00
3.15
A
ATOM
5363
O
ILE
A
53
21.090
0.928
12.978
1.00
2.64
A
ATOM
5423
N
HIS
A
62
22.206
4.210
18.799
1.00
3.50
A
ATOM
5424
CA
HIS
A
62
20.835
3.722
18.927
1.00
2.95
A
ATOM
5425
CB
HIS
A
62
20.705
2.722
20.090
1.00
3.26
A
ATOM
5426
CG
HIS
A
62
20.931
3.318
21.445
1.00
3.82
A
ATOM
5427
CD2
HIS
A
62
22.047
3.813
22.031
1.00
3.92
A
ATOM
5428
ND1
HIS
A
62
19.923
3.438
22.376
1.00
4.07
A
ATOM
5429
CE1
HIS
A
62
20.406
3.984
23.478
1.00
3.93
A
ATOM
5430
NE2
HIS
A
62
21.692
4.222
23.295
1.00
4.38
A
ATOM
5431
C
HIS
A
62
19.890
4.910
19.100
1.00
2.81
A
ATOM
5432
O
HIS
A
62
20.342
6.050
19.215
1.00
2.85
A
ATOM
5433
N
GLN
A
63
18.586
4.624
19.094
1.00
2.56
A
ATOM
5434
CA
GLN
A
63
17.501
5.612
19.201
1.00
2.38
A
ATOM
5435
CB
GLN
A
63
17.730
6.586
20.366
1.00
2.32
A
ATOM
5436
CG
GLN
A
63
17.350
6.000
21.730
1.00
2.96
A
ATOM
5437
CD
GLN
A
63
15.851
5.823
21.898
1.00
3.14
A
ATOM
5438
OE1
GLN
A
63
15.063
6.295
21.081
1.00
3.72
A
ATOM
5439
NE2
GLN
A
63
15.449
5.151
22.971
1.00
3.70
A
ATOM
5440
C
GLN
A
63
17.348
6.359
17.878
1.00
2.37
A
ATOM
5441
O
GLN
A
63
18.164
7.212
17.516
1.00
2.00
A
ATOM
5442
N
SER
A
64
16.279
6.028
17.160
1.00
2.43
A
ATOM
5443
CA
SER
A
64
16.037
6.600
15.841
1.00
2.49
A
ATOM
5444
CB
SER
A
64
14.678
6.132
15.296
1.00
2.81
A
ATOM
5445
OG
SER
A
64
13.591
6.666
16.036
1.00
3.28
A
ATOM
5446
C
SER
A
64
16.138
8.113
15.705
1.00
2.23
A
ATOM
5447
O
SER
A
64
16.742
8.603
14.750
1.00
2.28
A
ATOM
5448
N
LEU
A
65
15.553
8.854
16.639
1.00
2.47
A
ATOM
5449
CA
LEU
A
65
15.581
10.307
16.548
1.00
2.69
A
ATOM
5450
CB
LEU
A
65
14.465
10.899
17.409
1.00
3.06
A
ATOM
5451
CG
LEU
A
65
13.100
10.321
17.010
1.00
3.16
A
ATOM
5452
CD1
LEU
A
65
11.993
10.980
17.835
1.00
4.12
A
ATOM
5453
CD2
LEU
A
65
12.854
10.538
15.522
1.00
3.74
A
ATOM
5454
C
LEU
A
65
16.935
10.886
16.925
1.00
2.92
A
ATOM
5455
O
LEU
A
65
17.330
11.935
16.411
1.00
3.32
A
ATOM
5662
N
ASP
A
93
9.345
15.416
18.542
1.00
3.67
A
ATOM
5663
CA
ASP
A
93
8.972
14.730
19.781
1.00
3.91
A
ATOM
5664
CB
ASP
A
93
9.654
15.361
20.997
1.00
5.09
A
ATOM
5665
CG
ASP
A
93
11.041
14.797
21.243
1.00
6.18
A
ATOM
5666
OD1
ASP
A
93
11.674
15.203
22.246
1.00
7.93
A
ATOM
5667
OD2
ASP
A
93
11.495
13.945
20.442
1.00
7.01
A
ATOM
5668
C
ASP
A
93
7.462
14.714
19.985
1.00
3.61
A
ATOM
5669
O
ASP
A
93
6.926
13.766
20.539
1.00
3.01
A
ATOM
5670
N
THR
A
94
6.776
15.762
19.540
1.00
3.46
A
ATOM
5671
CA
THR
A
94
5.325
15.808
19.676
1.00
3.57
A
ATOM
5672
CB
THR
A
94
4.792
17.195
19.258
1.00
3.73
A
ATOM
5673
OG1
THR
A
94
5.167
18.152
20.257
1.00
4.06
A
ATOM
5674
CG2
THR
A
94
3.273
17.186
19.101
1.00
3.88
A
ATOM
5675
C
THR
A
94
4.721
14.702
18.811
1.00
3.74
A
ATOM
5676
O
THR
A
94
3.789
14.001
19.223
1.00
3.84
A
ATOM
5677
N
LEU
A
95
5.268
14.520
17.618
1.00
3.30
A
ATOM
5678
CA
LEU
A
95
4.766
13.475
16.740
1.00
3.42
A
ATOM
5679
CB
LEU
A
95
5.377
13.609
15.346
1.00
3.94
A
ATOM
5680
CG
LEU
A
95
4.919
14.812
14.518
1.00
4.38
A
ATOM
5681
CD1
LEU
A
95
5.763
14.924
13.245
1.00
4.83
A
ATOM
5682
CD2
LEU
A
95
3.444
14.650
14.184
1.00
5.05
A
ATOM
5683
C
LEU
A
95
5.117
12.113
17.323
1.00
3.25
A
ATOM
5684
O
LEU
A
95
4.275
11.217
17.397
1.00
3.09
A
ATOM
5685
N
ASP
A
96
6.364
11.960
17.756
1.00
3.25
A
ATOM
5686
CA
ASP
A
96
6.796
10.687
18.305
1.00
3.69
A
ATOM
5687
CB
ASP
A
96
8.301
10.702
18.585
1.00
4.27
A
ATOM
5688
CG
ASP
A
96
8.891
9.305
18.644
1.00
4.99
A
ATOM
5689
OD1
ASP
A
96
8.774
8.574
17.637
1.00
6.02
A
ATOM
5690
OD2
ASP
A
96
9.478
8.933
19.684
1.00
6.06
A
ATOM
5691
C
ASP
A
96
6.038
10.316
19.573
1.00
3.81
A
ATOM
5692
O
ASP
A
96
5.791
9.137
19.819
1.00
3.60
A
ATOM
5693
N
ASP
A
97
5.677
11.315
20.377
1.00
3.85
A
ATOM
5694
CA
ASP
A
97
4.924
11.062
21.608
1.00
4.32
A
ATOM
5695
CB
ASP
A
97
4.600
12.377
22.332
1.00
5.15
A
ATOM
5696
CG
ASP
A
97
5.754
12.898
23.172
1.00
5.96
A
ATOM
5697
OD1
ASP
A
97
5.657
14.053
23.647
1.00
6.78
A
ATOM
5698
OD2
ASP
A
97
6.748
12.163
23.377
1.00
6.61
A
ATOM
5699
C
ASP
A
97
3.614
10.355
21.261
1.00
4.57
A
ATOM
5700
O
ASP
A
97
3.214
9.403
21.931
1.00
4.45
A
ATOM
5701
N
PHE
A
98
2.947
10.823
20.210
1.00
4.32
A
ATOM
5702
CA
PHE
A
98
1.680
10.219
19.809
1.00
4.70
A
ATOM
5703
CB
PHE
A
98
0.956
11.086
18.778
1.00
5.18
A
ATOM
5704
CG
PHE
A
98
β0.415
10.574
18.423
1.00
5.70
A
ATOM
5705
CD1
PHE
A
98
β1.420
10.518
19.385
1.00
6.58
A
ATOM
5706
CD2
PHE
A
98
β0.690
10.107
17.144
1.00
6.14
A
ATOM
5707
CE1
PHE
A
98
β2.681
10.001
19.077
1.00
6.93
A
ATOM
5708
CE2
PHE
A
98
β1.950
9.587
16.825
1.00
6.50
A
ATOM
5709
CZ
PHE
A
98
β2.945
9.534
17.798
1.00
6.64
A
ATOM
5710
C
PHE
A
98
1.876
8.825
19.232
1.00
4.66
A
ATOM
5711
O
PHE
A
98
1.147
7.896
19.574
1.00
4.59
A
ATOM
5712
N
MET
A
99
2.857
8.678
18.352
1.00
4.84
A
ATOM
5713
CA
MET
A
99
3.117
7.377
17.749
1.00
5.40
A
ATOM
5714
CB
MET
A
99
4.299
7.464
16.777
1.00
5.46
A
ATOM
5715
CG
MET
A
99
4.123
8.469
15.638
1.00
5.83
A
ATOM
5716
SD
MET
A
99
2.682
8.141
14.594
1.00
6.06
A
ATOM
5717
CE
MET
A
99
3.312
6.790
13.572
1.00
6.22
A
ATOM
5718
C
MET
A
99
3.420
6.339
18.832
1.00
6.00
A
ATOM
5719
O
MET
A
99
2.994
5.188
18.739
1.00
6.05
A
ATOM
5720
N
SER
A
100
4.143
6.759
19.866
1.00
6.83
A
ATOM
5721
CA
SER
A
100
4.523
5.860
20.951
1.00
8.20
A
ATOM
5722
CB
SER
A
100
5.628
6.516
21.790
1.00
7.84
A
ATOM
5723
OG
SER
A
100
6.767
6.802
20.987
1.00
8.21
A
ATOM
5724
C
SER
A
100
3.367
5.412
21.854
1.00
9.33
A
ATOM
5725
O
SER
A
100
3.524
4.476
22.646
1.00
9.63
A
ATOM
5726
N
CYS
A
101
2.211
6.062
21.721
1.00
10.45
A
ATOM
5727
CA
CYS
A
101
1.029
5.738
22.528
1.00
12.16
A
ATOM
5728
CB
CYS
A
101
β0.005
6.870
22.455
1.00
12.99
A
ATOM
5729
SG
CYS
A
101
0.391
8.383
23.352
1.00
16.33
A
ATOM
5730
C
CYS
A
101
0.334
4.450
22.106
1.00
12.31
A
ATOM
5731
O
CYS
A
101
β0.382
3.836
22.900
1.00
12.62
A
ATOM
5732
N
PHE
A
102
0.526
4.044
20.857
1.00
12.65
A
ATOM
5733
CA
PHE
A
102
β0.137
2.843
20.368
1.00
13.00
A
ATOM
5734
CB
PHE
A
102
β0.054
2.787
18.844
1.00
12.20
A
ATOM
5735
CG
PHE
A
102
β0.888
3.838
18.165
1.00
11.64
A
ATOM
5736
CD1
PHE
A
102
β0.514
5.179
18.211
1.00
11.24
A
ATOM
5737
CD2
PHE
A
102
β2.065
3.493
17.507
1.00
11.38
A
ATOM
5738
CE1
PHE
A
102
β1.297
6.164
17.610
1.00
11.11
A
ATOM
5739
CE2
PHE
A
102
β2.858
4.468
16.902
1.00
11.06
A
ATOM
5740
CZ
PHE
A
102
β2.474
5.809
16.953
1.00
10.93
A
ATOM
5741
C
PHE
A
102
0.382
1.557
20.998
1.00
13.83
A
ATOM
5742
O
PHE
A
102
1.580
1.275
20.975
1.00
13.59
A
ATOM
5743
N
PRO
A
103
β0.537
0.762
21.579
1.00
14.74
A
ATOM
5744
CD
PRO
A
103
β1.976
1.093
21.609
1.00
14.92
A
ATOM
5745
CA
PRO
A
103
β0.297
β0.516
22.259
1.00
15.72
A
ATOM
5746
CB
PRO
A
103
β1.578
β0.707
23.061
1.00
15.57
A
ATOM
5747
CG
PRO
A
103
β2.608
β0.199
22.114
1.00
15.22
A
ATOM
5748
C
PRO
A
103
β0.008
β1.711
21.354
1.00
16.75
A
ATOM
5749
O
PRO
A
103
β0.814
β2.639
21.265
1.00
16.71
A
ATOM
5750
N
TRP
A
104
1.146
β1.693
20.697
1.00
17.88
A
ATOM
5751
CA
TRP
A
104
1.527
β2.786
19.812
1.00
19.32
A
ATOM
5752
CB
TRP
A
104
2.792
β2.423
19.032
1.00
18.89
A
ATOM
5753
CG
TRP
A
104
2.548
β1.458
17.925
1.00
18.58
A
ATOM
5754
CD2
TRP
A
104
2.010
β1.762
16.635
1.00
18.48
A
ATOM
5755
CE2
TRP
A
104
1.931
β0.548
15.918
1.00
18.52
A
ATOM
5756
CE3
TRP
A
104
1.584
β2.944
16.015
1.00
18.55
A
ATOM
5757
CD1
TRP
A
104
2.767
β0.110
17.942
1.00
18.43
A
ATOM
5758
NE1
TRP
A
104
2.400
0.444
16.739
1.00
18.43
A
ATOM
5759
CZ2
TRP
A
104
1.443
β0.481
14.610
1.00
18.51
A
ATOM
5760
CZ3
TRP
A
104
1.099
β2.877
14.712
1.00
18.61
A
ATOM
5761
CH2
TRP
A
104
1.033
β1.651
14.026
1.00
18.57
A
ATOM
5762
C
TRP
A
104
1.756
β4.094
20.562
1.00
20.48
A
ATOM
5763
O
TRP
A
104
1.734
β5.170
19.964
1.00
20.69
A
ATOM
5764
N
ALA
A
105
1.965
β4.000
21.870
1.00
21.92
A
ATOM
5765
CA
ALA
A
105
2.214
β5.182
22.688
1.00
23.42
A
ATOM
5766
CB
ALA
A
105
3.036
β4.796
23.914
1.00
23.28
A
ATOM
5767
C
ALA
A
105
0.943
β5.910
23.120
1.00
24.45
A
ATOM
5768
O
ALA
A
105
1.013
β6.976
23.732
1.00
24.65
A
ATOM
5769
N
GLU
A
106
β0.217
β5.342
22.802
1.00
25.65
A
ATOM
5770
CA
GLU
A
106
β1.485
β5.962
23.174
1.00
26.85
A
ATOM
5771
CB
GLU
A
106
β2.660
β5.132
22.655
1.00
27.04
A
ATOM
5772
CG
GLU
A
106
β4.013
β5.813
22.819
1.00
27.53
A
ATOM
5773
CD
GLU
A
106
β4.291
β6.224
24.252
1.00
27.76
A
ATOM
5774
OE1
GLU
A
106
β4.226
β5.354
25.146
1.00
27.91
A
ATOM
5775
OE2
GLU
A
106
β4.580
β7.417
24.484
1.00
28.01
A
ATOM
5776
C
GLU
A
106
β1.599
β7.391
22.649
1.00
27.52
A
ATOM
5777
O
GLU
A
106
β1.223
β7.680
21.512
1.00
27.83
A
ATOM
5778
N
LYS
A
107
β2.130
β8.275
23.487
1.00
28.30
A
ATOM
5779
CA
LYS
A
107
β2.300
β9.682
23.139
1.00
28.87
A
ATOM
5780
CB
LYS
A
107
β2.444
β10.514
24.414
1.00
29.16
A
ATOM
5781
CG
LYS
A
107
β1.271
β10.395
25.373
1.00
29.57
A
ATOM
5782
CD
LYS
A
107
0.009
β10.925
24.750
1.00
29.90
A
ATOM
5783
CE
LYS
A
107
1.156
β10.889
25.748
1.00
30.13
A
ATOM
5784
NZ
LYS
A
107
0.857
β11.708
26.956
1.00
30.43
A
ATOM
5785
C
LYS
A
107
β3.509
β9.927
22.241
1.00
29.12
A
ATOM
5786
O
LYS
A
107
β3.376
β10.446
21.132
1.00
29.28
A
ATOM
5787
N
LYS
A
108
β4.689
β9.560
22.729
1.00
29.38
A
ATOM
5788
CA
LYS
A
108
β5.921
β9.745
21.972
1.00
29.63
A
ATOM
5789
CB
LYS
A
108
β7.134
β9.496
22.872
1.00
30.00
A
ATOM
5790
CG
LYS
A
108
β7.169
β10.367
24.123
1.00
30.56
A
ATOM
5791
CD
LYS
A
108
β8.456
β10.178
24.922
1.00
30.98
A
ATOM
5792
CE
LYS
A
108
β9.673
β10.768
24.211
1.00
31.33
A
ATOM
5793
NZ
LYS
A
108
β9.995
β10.085
22.924
1.00
31.67
A
ATOM
5794
C
LYS
A
108
β5.969
β8.806
20.773
1.00
29.56
A
ATOM
5795
O
LYS
A
108
β6.053
β7.588
20.929
1.00
29.53
A
ATOM
5796
N
GLN
A
109
β5.912
β9.380
19.575
1.00
29.46
A
ATOM
5797
CA
GLN
A
109
β5.950
β8.594
18.348
1.00
29.31
A
ATOM
5798
CB
GLN
A
109
β5.908
β9.519
17.130
1.00
29.60
A
ATOM
5799
CG
GLN
A
109
β5.886
β8.795
15.788
1.00
30.07
A
ATOM
5800
CD
GLN
A
109
β4.671
β7.898
15.624
1.00
30.20
A
ATOM
5801
OE1
GLN
A
109
β3.531
β8.347
15.745
1.00
30.51
A
ATOM
5802
NE2
GLN
A
109
β4.911
β6.623
15.341
1.00
30.44
A
ATOM
5803
C
GLN
A
109
β7.213
β7.740
18.306
1.00
29.07
A
ATOM
5804
O
GLN
A
109
β7.197
β6.614
17.808
1.00
29.12
A
ATOM
5805
N
ASP
A
110
β8.304
β8.281
18.838
1.00
28.67
A
ATOM
5806
CA
ASP
A
110
β9.582
β7.576
18.871
1.00
28.20
A
ATOM
5807
CB
ASP
A
110
β10.662
β8.464
19.494
1.00
28.84
A
ATOM
5808
CG
ASP
A
110
β10.698
β9.855
18.892
1.00
29.35
A
ATOM
5809
OD1
ASP
A
110
β11.510
β10.681
19.362
1.00
29.82
A
ATOM
5810
OD2
ASP
A
110
β9.918
β10.126
17.954
1.00
29.79
A
ATOM
5811
C
ASP
A
110
β9.450
β6.303
19.700
1.00
27.49
A
ATOM
5812
O
ASP
A
110
β9.794
β5.210
19.248
1.00
27.41
A
ATOM
5813
N
VAL
A
111
β8.952
β6.466
20.921
1.00
26.54
A
ATOM
5814
CA
VAL
A
111
β8.765
β5.352
21.844
1.00
25.62
A
ATOM
5815
CB
VAL
A
111
β8.261
β5.852
23.214
1.00
25.70
A
ATOM
5816
CG1
VAL
A
111
β8.118
β4.687
24.176
1.00
25.75
A
ATOM
5817
CG2
VAL
A
111
β9.220
β6.892
23.769
1.00
25.72
A
ATOM
5818
C
VAL
A
111
β7.751
β4.361
21.288
1.00
24.87
A
ATOM
5819
O
VAL
A
111
β7.890
β3.150
21.457
1.00
24.76
A
ATOM
5820
N
LYS
A
112
β6.733
β4.893
20.623
1.00
23.93
A
ATOM
5821
CA
LYS
A
112
β5.679
β4.082
20.034
1.00
22.97
A
ATOM
5822
CB
LYS
A
112
β4.645
β4.995
19.376
1.00
23.32
A
ATOM
5823
CG
LYS
A
112
β3.397
β4.302
18.873
1.00
23.86
A
ATOM
5824
CD
LYS
A
112
β2.432
β5.333
18.305
1.00
24.32
A
ATOM
5825
CE
LYS
A
112
β1.157
β4.697
17.788
1.00
24.73
A
ATOM
5826
NZ
LYS
A
112
β0.215
β5.733
17.271
1.00
25.05
A
ATOM
5827
C
LYS
A
112
β6.259
β3.114
19.007
1.00
22.11
A
ATOM
5828
O
LYS
A
112
β5.962
β1.920
19.031
1.00
21.79
A
ATOM
5829
N
GLU
A
113
β7.092
β3.636
18.111
1.00
21.14
A
ATOM
5830
CA
GLU
A
113
β7.715
β2.815
17.079
1.00
20.14
A
ATOM
5831
CB
GLU
A
113
β8.529
β3.690
16.119
1.00
20.72
A
ATOM
5832
CG
GLU
A
113
β7.713
β4.763
15.412
1.00
21.85
A
ATOM
5833
CD
GLU
A
113
β8.491
β5.456
14.303
1.00
22.40
A
ATOM
5834
OE1
GLU
A
113
β7.956
β6.422
13.717
1.00
22.88
A
ATOM
5835
OE2
GLU
A
113
β9.632
β5.032
14.010
1.00
23.04
A
ATOM
5836
C
GLU
A
113
β8.623
β1.766
17.712
1.00
19.20
A
ATOM
5837
O
GLU
A
113
β8.699
β0.632
17.240
1.00
18.59
A
ATOM
5838
N
GLN
A
114
β9.313
β2.157
18.780
1.00
18.24
A
ATOM
5839
CA
GLN
A
114
β10.211
β1.252
19.492
1.00
17.58
A
ATOM
5840
CB
GLN
A
114
β10.867
β1.989
20.665
1.00
18.40
A
ATOM
5841
CG
GLN
A
114
β11.701
β1.110
21.590
1.00
19.72
A
ATOM
5842
CD
GLN
A
114
β12.983
β0.617
20.951
1.00
20.35
A
ATOM
5843
OE1
GLN
A
114
β13.741
β0.141
21.560
1.00
21.36
A
ATOM
5844
NE2
GLN
A
114
β13.238
β1.045
19.721
1.00
21.11
A
ATOM
5845
C
GLN
A
114
β9.433
β0.044
20.011
1.00
16.47
A
ATOM
5846
O
GLN
A
114
β9.841
1.101
19.822
1.00
15.90
A
ATOM
5847
N
MET
A
115
β8.306
β0.308
20.664
1.00
15.39
A
ATOM
5848
CA
MET
A
115
β7.469
0.754
21.215
1.00
14.42
A
ATOM
5849
CB
MET
A
115
β6.325
0.146
22.022
1.00
15.54
A
ATOM
5850
CG
MET
A
115
β6.800
β0.675
23.205
1.00
16.96
A
ATOM
5851
SD
MET
A
115
β5.448
β1.470
24.079
1.00
18.84
A
ATOM
5852
CE
MET
A
115
β5.262
β2.923
23.139
1.00
18.77
A
ATOM
5853
C
MET
A
115
β6.912
1.655
20.117
1.00
13.19
A
ATOM
5854
O
MET
A
115
β6.872
2.877
20.267
1.00
12.74
A
ATOM
5855
N
PHE
A
116
β6.476
1.050
19.017
1.00
11.78
A
ATOM
5856
CA
PHE
A
116
β5.947
1.813
17.890
1.00
10.59
A
ATOM
5857
CB
PHE
A
116
β5.490
0.870
16.773
1.00
10.36
A
ATOM
5858
CG
PHE
A
116
β4.061
0.413
16.901
1.00
10.46
A
ATOM
5859
CD1
PHE
A
116
β3.595
β0.162
18.081
1.00
10.57
A
ATOM
5860
CD2
PHE
A
116
β3.180
0.559
15.836
1.00
10.60
A
ATOM
5861
CE1
PHE
A
116
β2.264
β0.584
18.196
1.00
10.91
A
ATOM
5862
CE2
PHE
A
116
β1.850
0.140
15.940
1.00
10.80
A
ATOM
5863
CZ
PHE
A
116
β1.395
β0.431
17.123
1.00
10.66
A
ATOM
5864
C
PHE
A
116
β7.028
2.746
17.352
1.00
9.91
A
ATOM
5865
O
PHE
A
116
β6.784
3.926
17.107
1.00
9.44
A
ATOM
6152
N
TYR
A
152
9.540
13.762
9.073
1.00
2.77
A
ATOM
6153
CA
TYR
A
152
8.881
12.942
10.085
1.00
2.75
A
ATOM
6154
CB
TYR
A
152
9.375
13.285
11.493
1.00
2.46
A
ATOM
6155
CG
TYR
A
152
9.275
12.107
12.439
1.00
2.52
A
ATOM
6156
CD1
TYR
A
152
9.745
10.850
12.057
1.00
2.65
A
ATOM
6157
CE1
TYR
A
152
9.704
9.767
12.931
1.00
2.76
A
ATOM
6158
CD2
TYR
A
152
8.749
12.251
13.727
1.00
2.68
A
ATOM
6159
CE2
TYR
A
152
8.700
11.166
14.614
1.00
2.62
A
ATOM
6160
CZ
TYR
A
152
9.187
9.928
14.206
1.00
2.82
A
ATOM
6161
OH
TYR
A
152
9.200
8.848
15.069
1.00
3.50
A
ATOM
6162
C
TYR
A
152
7.367
13.051
10.016
1.00
2.91
A
ATOM
6163
O
TYR
A
152
6.660
12.070
10.255
1.00
2.96
A
ATOM
6164
N
TRP
A
153
6.863
14.237
9.696
1.00
3.18
A
ATOM
6165
CA
TRP
A
153
5.424
14.392
9.562
1.00
3.43
A
ATOM
6166
CB
TRP
A
153
5.044
15.839
9.240
1.00
3.92
A
ATOM
6167
CG
TRP
A
153
3.631
15.957
8.702
1.00
4.79
A
ATOM
6168
CD2
TRP
A
153
2.425
15.511
9.340
1.00
5.21
A
ATOM
6169
CE2
TRP
A
153
1.359
15.767
8.446
1.00
5.55
A
ATOM
6170
CE3
TRP
A
153
2.141
14.917
10.578
1.00
5.42
A
ATOM
6171
CD1
TRP
A
153
3.256
16.454
7.485
1.00
5.26
A
ATOM
6172
NE1
TRP
A
153
1.894
16.341
7.324
1.00
5.61
A
ATOM
6173
CZ2
TRP
A
153
0.029
15.449
8.749
1.00
5.49
A
ATOM
6174
CZ3
TRP
A
153
0.812
14.599
10.880
1.00
5.68
A
ATOM
6175
CH2
TRP
A
153
β0.223
14.868
9.967
1.00
5.61
A
ATOM
6176
C
TRP
A
153
4.929
13.497
8.428
1.00
3.45
A
ATOM
6177
O
TRP
A
153
3.935
12.797
8.576
1.00
3.37
A
ATOM
6178
N
GLU
A
154
5.618
13.518
7.291
1.00
3.56
A
ATOM
6179
CA
GLU
A
154
5.176
12.711
6.162
1.00
3.71
A
ATOM
6180
CB
GLU
A
154
5.999
13.035
4.908
1.00
4.32
A
ATOM
6181
CG
GLU
A
154
5.412
12.438
3.622
1.00
5.29
A
ATOM
6182
CD
GLU
A
154
5.831
11.001
3.395
1.00
6.03
A
ATOM
6183
OE1
GLU
A
154
5.164
10.291
2.610
1.00
7.04
A
ATOM
6184
OE2
GLU
A
154
6.840
10.587
3.991
1.00
6.58
A
ATOM
6185
C
GLU
A
154
5.242
11.218
6.467
1.00
3.29
A
ATOM
6186
O
GLU
A
154
4.349
10.463
6.092
1.00
3.50
A
ATOM
6187
N
ILE
A
155
6.290
10.801
7.166
1.00
3.02
A
ATOM
6188
CA
ILE
A
155
6.466
9.397
7.520
1.00
3.13
A
ATOM
6189
CB
ILE
A
155
7.888
9.182
8.105
1.00
2.70
A
ATOM
6190
CG2
ILE
A
155
7.991
7.836
8.827
1.00
2.70
A
ATOM
6191
CG1
ILE
A
155
8.912
9.275
6.974
1.00
2.60
A
ATOM
6192
CD1
ILE
A
155
10.341
9.455
7.455
1.00
2.55
A
ATOM
6193
C
ILE
A
155
5.393
8.931
8.509
1.00
3.34
A
ATOM
6194
O
ILE
A
155
4.757
7.888
8.304
1.00
3.01
A
ATOM
6195
N
CYS
A
156
5.178
9.708
9.570
1.00
3.50
A
ATOM
6196
CA
CYS
A
156
4.176
9.345
10.570
1.00
4.03
A
ATOM
6197
CB
CYS
A
156
4.227
10.298
11.771
1.00
4.29
A
ATOM
6198
SG
CYS
A
156
5.678
10.099
12.840
1.00
5.23
A
ATOM
6199
C
CYS
A
156
2.767
9.339
9.989
1.00
4.27
A
ATOM
6200
O
CYS
A
156
2.009
8.390
10.199
1.00
4.23
A
ATOM
6201
N
SER
A
157
2.419
10.391
9.254
1.00
4.32
A
ATOM
6202
CA
SER
A
157
1.085
10.469
8.668
1.00
4.75
A
ATOM
6203
CB
SER
A
157
0.838
11.865
8.072
1.00
5.10
A
ATOM
6204
OG
SER
A
157
1.761
12.194
7.047
1.00
5.43
A
ATOM
6205
C
SER
A
157
0.852
9.369
7.631
1.00
4.95
A
ATOM
6206
O
SER
A
157
β0.264
8.874
7.487
1.00
4.57
A
ATOM
6207
N
THR
A
158
1.898
8.963
6.920
1.00
5.02
A
ATOM
6208
CA
THR
A
158
1.731
7.901
5.937
1.00
5.46
A
ATOM
6209
CB
THR
A
158
3.044
7.623
5.168
1.00
5.08
A
ATOM
6210
OG1
THR
A
158
3.223
8.638
4.175
1.00
6.03
A
ATOM
6211
CG2
THR
A
158
3.002
6.255
4.484
1.00
5.35
A
ATOM
6212
C
THR
A
158
1.257
6.624
6.623
1.00
5.78
A
ATOM
6213
O
THR
A
158
0.330
5.963
6.153
1.00
6.22
A
ATOM
6214
N
THR
A
159
1.868
6.273
7.749
1.00
6.08
A
ATOM
6215
CA
THR
A
159
1.439
5.056
8.416
1.00
6.86
A
ATOM
6216
CB
THR
A
159
2.511
4.534
9.380
1.00
7.60
A
ATOM
6217
OG1
THR
A
159
3.698
4.230
8.633
1.00
8.88
A
ATOM
6218
CG2
THR
A
159
2.029
3.261
10.065
1.00
8.45
A
ATOM
6219
C
THR
A
159
0.102
5.219
9.141
1.00
6.36
A
ATOM
6220
O
THR
A
159
β0.716
4.304
9.136
1.00
6.28
A
ATOM
6221
N
LEU
A
160
β0.139
6.378
9.749
1.00
6.36
A
ATOM
6222
CA
LEU
A
160
β1.416
6.583
10.433
1.00
6.28
A
ATOM
6223
CB
LEU
A
160
β1.442
7.938
11.145
1.00
6.43
A
ATOM
6224
CG
LEU
A
160
β0.494
8.064
12.344
1.00
6.55
A
ATOM
6225
CD1
LEU
A
160
β0.635
9.446
12.969
1.00
6.99
A
ATOM
6226
CD2
LEU
A
160
β0.815
6.977
13.369
1.00
6.80
A
ATOM
6227
C
LEU
A
160
β2.567
6.505
9.428
1.00
6.52
A
ATOM
6228
O
LEU
A
160
β3.635
5.979
9.744
1.00
6.37
A
ATOM
6229
N
LEU
A
161
β2.344
7.026
8.224
1.00
6.39
A
ATOM
6230
CA
LEU
A
161
β3.369
7.006
7.178
1.00
6.80
A
ATOM
6231
CB
LEU
A
161
β2.881
7.764
5.941
1.00
6.77
A
ATOM
6232
CG
LEU
A
161
β2.994
9.287
6.026
1.00
6.85
A
ATOM
6233
CD1
LEU
A
161
β2.211
9.934
4.893
1.00
6.96
A
ATOM
6234
CD2
LEU
A
161
β4.468
9.686
5.967
1.00
6.94
A
ATOM
6235
C
LEU
A
161
β3.770
5.589
6.785
1.00
6.97
A
ATOM
6236
O
LEU
A
161
β4.869
5.370
6.272
1.00
7.11
A
ATOM
6237
N
VAL
A
162
β2.884
4.627
7.015
1.00
7.20
A
ATOM
6238
CA
VAL
A
162
β3.199
3.240
6.692
1.00
7.82
A
ATOM
6239
CB
VAL
A
162
β1.963
2.317
6.867
1.00
7.65
A
ATOM
6240
CG1
VAL
A
162
β2.372
0.853
6.720
1.00
8.05
A
ATOM
6241
CG2
VAL
A
162
β0.905
2.673
5.830
1.00
7.94
A
ATOM
6242
C
VAL
A
162
β4.308
2.760
7.620
1.00
8.18
A
ATOM
6243
O
VAL
A
162
β5.197
2.014
7.205
1.00
8.53
A
ATOM
6244
N
PHE
A
163
β4.257
3.204
8.875
1.00
8.35
A
ATOM
6245
CA
PHE
A
163
β5.251
2.813
9.871
1.00
8.79
A
ATOM
6246
CB
PHE
A
163
β4.612
2.753
11.263
1.00
9.22
A
ATOM
6247
CG
PHE
A
163
β3.511
1.746
11.376
1.00
10.12
A
ATOM
6248
CD1
PHE
A
163
β2.201
2.083
11.058
1.00
10.55
A
ATOM
6249
CD2
PHE
A
163
β3.792
0.440
11.773
1.00
10.59
A
ATOM
6250
CE1
PHE
A
163
β1.186
1.129
11.135
1.00
10.94
A
ATOM
6251
CE2
PHE
A
163
β2.787
β0.515
11.850
1.00
11.22
A
ATOM
6252
CZ
PHE
A
163
β1.481
β0.169
11.530
1.00
11.03
A
ATOM
6253
C
PHE
A
163
β6.454
3.745
9.920
1.00
8.73
A
ATOM
6254
O
PHE
A
163
β7.541
3.341
10.333
1.00
9.27
A
ATOM
6528
N
THR
A
197
6.261
β2.354
2.065
1.00
5.54
A
ATOM
6529
CA
THR
A
197
5.873
β3.026
3.294
1.00
6.03
A
ATOM
6530
CB
THR
A
197
7.027
β2.988
4.330
1.00
6.06
A
ATOM
6531
OG1
THR
A
197
7.395
β1.626
4.585
1.00
6.14
A
ATOM
6532
CG2
THR
A
197
8.251
β3.733
3.796
1.00
6.10
A
ATOM
6533
C
THR
A
197
4.634
β2.343
3.865
1.00
6.45
A
ATOM
6534
O
THR
A
197
4.355
β1.181
3.559
1.00
6.41
A
ATOM
6535
N
LYS
A
198
3.889
β3.065
4.691
1.00
7.24
A
ATOM
6536
CA
LYS
A
198
2.679
β2.512
5.272
1.00
7.84
A
ATOM
6537
CB
LYS
A
198
1.929
β3.596
6.046
1.00
8.50
A
ATOM
6538
CG
LYS
A
198
0.529
β3.190
6.464
1.00
9.42
A
ATOM
6539
CD
LYS
A
198
β0.346
β3.015
5.237
1.00
10.37
A
ATOM
6540
CE
LYS
A
198
β1.794
β2.809
5.616
1.00
10.74
A
ATOM
6541
NZ
LYS
A
198
β2.644
β2.633
4.407
1.00
11.54
A
ATOM
6542
C
LYS
A
198
2.996
β1.350
6.203
1.00
7.94
A
ATOM
6543
O
LYS
A
198
2.420
β0.263
6.082
1.00
8.01
A
ATOM
6544
N
LEU
A
199
3.929
β1.589
7.119
1.00
8.20
A
ATOM
6545
CA
LEU
A
199
4.335
β0.592
8.101
1.00
8.16
A
ATOM
6546
CB
LEU
A
199
4.199
β1.180
9.510
1.00
8.84
A
ATOM
6547
CG
LEU
A
199
2.859
β1.852
9.827
1.00
9.23
A
ATOM
6548
CD1
LEU
A
199
2.923
β2.499
11.203
1.00
9.71
A
ATOM
6549
CD2
LEU
A
199
1.739
β0.827
9.745
1.00
9.80
A
ATOM
6550
C
LEU
A
199
5.775
β0.130
7.882
1.00
8.13
A
ATOM
6551
OT1
LEU
A
199
6.440
β0.652
6.959
1.00
7.55
A
ATOM
6552
OT2
LEU
A
199
6.216
0.753
8.649
1.00
8.21
A
ATOM
6613
N1
GSH
H
4
12.088
5.233
20.820
1.00
7.13
H
ATOM
6614
CA1
GSH
H
4
12.962
4.197
20.254
1.00
7.03
H
ATOM
6615
C1
GSH
H
4
13.457
4.588
18.834
1.00
6.55
H
ATOM
6616
O11
GSH
H
4
12.879
5.504
18.242
1.00
6.42
H
ATOM
6617
O12
GSH
H
4
14.524
3.959
18.368
1.00
5.57
H
ATOM
6618
CB1
GSH
H
4
12.145
2.885
20.215
1.00
7.92
H
ATOM
6619
CG1
GSH
H
4
13.006
1.603
20.044
1.00
8.47
H
ATOM
6620
CD1
GSH
H
4
12.022
0.396
19.925
1.00
9.25
H
ATOM
6621
OE1
GSH
H
4
11.170
0.182
20.803
1.00
9.64
H
ATOM
6622
N2
GSH
H
4
12.250
β0.419
18.881
1.00
9.52
H
ATOM
6623
CA2
GSH
H
4
11.428
β1.623
18.662
1.00
10.30
H
ATOM
6624
C2
GSH
H
4
12.205
β2.870
19.063
1.00
10.93
H
ATOM
6625
O2
GSH
H
4
13.436
β2.897
19.121
1.00
9.41
H
ATOM
6626
CB2
GSH
H
4
11.161
β1.836
17.165
1.00
10.45
H
ATOM
6627
SG2
GSH
H
4
10.101
β0.583
16.421
1.00
11.44
H
ATOM
6628
N3
GSH
H
4
11.453
β3.878
19.521
1.00
12.52
H
ATOM
6629
CA3
GSH
H
4
11.906
β5.282
19.488
1.00
13.88
H
ATOM
6630
C3
GSH
H
4
12.200
β5.722
20.899
1.00
14.49
H
ATOM
6631
O31
GSH
H
4
12.672
β6.865
21.036
1.00
15.15
H
ATOM
6632
O32
GSH
H
4
12.014
β4.897
21.826
1.00
15.40
H
ATOM
6675
MG + 2
MG2
M
901
10.564
10.708
23.002
1.00
6.47
M
ATOM
6761
C1
HQL
X
201
0.783
3.731
14.700
1.00
14.62
X
ATOM
6762
C2
HQL
X
201
1.692
4.118
15.845
1.00
14.59
X
ATOM
6763
C3
HQL
X
201
3.106
3.797
15.836
1.00
14.55
X
ATOM
6764
C4
HQL
X
201
3.711
3.097
14.685
1.00
14.90
X
ATOM
6765
C5
HQL
X
201
5.187
2.827
14.734
1.00
15.13
X
ATOM
6766
O1
HQL
X
201
5.430
1.582
13.989
1.00
16.49
X
ATOM
6767
C6
HQL
X
201
6.385
0.713
14.568
1.00
18.14
X
ATOM
6768
C7
HQL
X
201
5.869
0.071
16.022
1.00
18.91
X
ATOM
6769
C8
HQL
X
201
5.795
β1.443
16.083
1.00
19.93
X
ATOM
6770
N1
HQL
X
201
5.334
β2.091
14.799
1.00
20.61
X
ATOM
6771
C9
HQL
X
201
5.405
β3.554
15.187
1.00
21.81
X
ATOM
6772
C10
HQL
X
201
5.034
β4.554
14.080
1.00
23.26
X
ATOM
6773
C11
HQL
X
201
5.181
β5.967
14.572
1.00
24.56
X
ATOM
6774
C12
HQL
X
201
4.877
β6.836
13.391
1.00
25.39
X
ATOM
6775
N2
HQL
X
201
3.772
β6.819
12.624
1.00
25.84
X
ATOM
6776
N3
HQL
X
201
3.922
β7.729
11.695
1.00
26.13
X
ATOM
6777
N4
HQL
X
201
5.093
β8.318
11.859
1.00
26.09
X
ATOM
6778
N5
HQL
X
201
5.695
β7.787
12.893
1.00
25.73
X
ATOM
6779
C13
HQL
X
201
6.228
β1.740
13.566
1.00
19.90
X
ATOM
6780
C14
HQL
X
201
6.591
β0.245
13.299
1.00
18.75
X
ATOM
6781
C15
HQL
X
201
5.994
4.025
14.243
1.00
14.57
X
ATOM
6782
C16
HQL
X
201
6.642
4.886
15.312
1.00
14.43
X
ATOM
6783
C17
HQL
X
201
7.411
6.102
14.925
1.00
14.09
X
ATOM
6784
C18
HQL
X
201
7.560
6.480
13.475
1.00
14.22
X
ATOM
6785
C19
HQL
X
201
6.931
5.623
12.396
1.00
14.18
X
ATOM
6786
C20
HQL
X
201
6.151
4.410
12.778
1.00
14.33
X
ATOM
6787
C21
HQL
X
201
2.813
2.674
13.498
1.00
14.91
X
ATOM
6788
C22
HQL
X
201
1.353
2.988
13.530
1.00
14.88
X
ATOM
6790
OH2
WAT
S
2
14.771
8.489
19.484
1.00
5.47
S
ATOM
6791
OH2
WAT
S
3
11.680
1.507
3.580
1.00
5.07
S
ATOM
6794
OH2
WAT
S
6
16.764
2.346
18.953
1.00
6.31
S
ATOM
6797
OH2
WAT
S
9
10.902
6.761
11.193
1.00
3.72
S
ATOM
6802
OH2
WAT
S
14
17.269
β1.249
7.632
1.00
5.08
S
ATOM
6804
OH2
WAT
S
16
19.130
β0.458
21.382
1.00
6.03
S
ATOM
6807
OH2
WAT
S
19
9.886
β0.690
3.622
1.00
4.46
S
ATOM
6809
OH2
WAT
S
21
11.248
7.004
14.090
1.00
4.99
S
ATOM
6814
OH2
WAT
S
26
23.738
β1.909
12.157
1.00
5.26
S
ATOM
6818
OH2
WAT
S
30
17.625
1.909
21.799
1.00
6.78
S
ATOM
6824
OH2
WAT
S
36
16.161
2.164
24.178
1.00
8.59
S
ATOM
6825
OH2
WAT
S
37
6.016
5.686
6.917
1.00
8.02
S
ATOM
6834
OH2
WAT
S
46
6.979
0.708
2.055
1.00
6.31
S
ATOM
6838
OH2
WAT
S
50
12.098
8.108
20.192
1.00
7.43
S
ATOM
6851
OH2
WAT
S
63
5.327
2.748
9.978
1.00
10.75
S
ATOM
6862
OH2
WAT
S
74
7.157
4.594
9.351
1.00
8.69
S
ATOM
6875
OH2
WAT
S
87
13.436
2.712
24.346
1.00
11.43
S
ATOM
6881
OH2
WAT
S
93
13.465
2.511
27.281
1.00
8.49
S
ATOM
6917
OH2
WAT
S
129
4.790
β5.831
4.947
1.00
16.22
S
ATOM
6923
OH2
WAT
S
135
11.522
β7.922
8.942
1.00
14.58
S
ATOM
6927
OH2
WAT
S
139
7.332
5.571
25.452
1.00
13.15
S
ATOM
6931
OH2
WAT
S
144
4.347
8.725
24.399
1.00
18.59
S
ATOM
6936
OH2
WAT
S
149
21.684
β0.730
22.365
1.00
19.24
S
ATOM
6940
OH2
WAT
S
153
6.829
6.961
4.592
1.00
11.46
S
ATOM
6994
OH2
WAT
S
207
9.472
5.801
21.506
1.00
15.51
S
ATOM
6997
OH2
WAT
S
210
5.042
β4.149
7.833
1.00
13.78
S
ATOM
7091
OH2
WAT
S
304
3.700
2.599
19.458
1.00
18.38
S
ATOM
7143
OH2
WAT
S
356
4.462
6.079
25.441
1.00
21.81
S
ATOM
7153
OH2
WAT
S
366
14.674
β8.789
5.088
1.00
25.86
S
ATOM
7162
OH2
WAT
S
375
14.316
13.133
20.343
1.00
19.71
S
ATOM
7174
OH2
WAT
S
387
8.250
1.189
18.665
1.00
24.62
S
ATOM
7183
OH2
WAT
S
396
20.328
β6.928
24.875
1.00
32.42
S
ATOM
7223
OH2
WAT
S
436
22.932
β6.039
12.661
1.00
30.30
S
ATOM
7226
OH2
WAT
S
439
10.226
β11.668
9.025
1.00
26.07
S
ATOM
7227
OH2
WAT
S
440
10.828
1.782
27.468
1.00
17.99
S
ATOM
7231
OH2
WAT
S
444
11.916
β14.217
16.326
1.00
26.35
S
ATOM
7244
OH2
WAT
S
457
16.265
β1.371
28.167
1.00
34.60
S
ATOM
7281
OH2
WAT
S
494
7.021
β5.903
6.732
1.00
25.70
S
ATOM
7290
OH2
WAT
S
503
11.401
0.940
23.577
1.00
22.25
S
ATOM
7313
OH2
WAT
S
526
15.359
0.458
26.169
1.00
23.29
S
ATOM
7325
OH2
WAT
S
538
11.588
β8.884
22.349
1.00
25.83
S
ATOM
7341
OH2
WAT
S
554
10.740
β8.906
19.123
1.00
36.43
S
ATOM
7365
OH2
WAT
S
578
9.748
β2.511
21.886
1.00
32.74
S
ATOM
7428
OH2
WAT
S
641
9.454
12.503
23.240
1.00
7.54
S
ATOM
7429
OH2
WAT
S
642
9.887
9.966
24.786
1.00
10.81
S
ATOM
7430
OH2
WAT
S
643
12.091
11.779
23.976
1.00
13.97
S
ATOM
7431
OH2
WAT
S
644
11.037
11.297
21.097
1.00
12.32
S
ATOM
7432
OH2
WAT
S
645
8.928
9.669
22.178
1.00
9.54
S
ATOM
7433
OH2
WAT
S
646
11.790
9.079
22.827
1.00
8.22
S
ATOM
7445
OH2
WAT
S
658
8.377
3.747
23.391
1.00
28.44
S
ATOM
7448
OH2
WAT
S
661
10.331
β0.751
28.752
1.00
36.87
S
ATOM
7449
OH2
WAT
S
662
11.270
β5.110
29.771
1.00
27.40
S
ATOM
7473
OH2
WAT
S
686
6.297
β7.443
3.798
1.00
34.15
S
ATOM
7482
OH2
WAT
S
695
2.766
β7.409
6.323
1.00
31.70
S
ATOM
7483
OH2
WAT
S
696
3.236
β5.622
9.446
1.00
30.92
S
ATOM
7490
OH2
WAT
S
703
7.547
8.295
24.274
1.00
13.98
S
ATOM
7498
OH2
WAT
S
711
23.720
0.535
21.093
1.00
33.19
S
ATOM
7518
OH2
WAT
S
731
11.607
β11.967
17.559
1.00
29.38
S
ATOM
7606
OH2
WAT
S
819
13.230
β5.747
25.483
1.00
31.58
S
ATOM
7607
OH2
WAT
S
820
15.415
β8.549
26.956
1.00
34.91
S
ATOM
7646
OH2
WAT
S
859
19.195
β6.110
26.916
1.00
43.51
S
ATOM
7663
OH2
WAT
S
876
9.450
β8.128
10.745
1.00
28.17
S
ATOM
7664
OH2
WAT
S
877
6.964
β8.045
9.036
1.00
32.76
S
ATOM
7677
OH2
WAT
S
890
β4.103
β2.947
14.907
1.00
31.94
S
ATOM
7685
OH2
WAT
S
898
0.382
β6.331
13.311
1.00
40.22
S
ATOM
7703
OH2
WAT
S
916
12.503
β10.886
20.792
1.00
32.79
S
ATOM
7726
OH2
WAT
S
939
9.361
1.904
25.025
1.00
24.74
S
ATOM
7733
OH2
WAT
S
946
6.220
10.170
25.032
1.00
33.80
S
ATOM
7801
OH2
WAT
S
1014
9.686
β9.232
5.261
1.00
31.69
S
ATOM
7802
OH2
WAT
S
1015
3.009
β1.511
23.142
1.00
36.99
S
ATOM
7825
OH2
WAT
S
1038
12.443
β8.837
27.155
1.00
37.43
S
ATOM
7836
OH2
WAT
S
1049
2.595
0.473
29.257
1.00
34.46
S
ATOM
7879
OH2
WAT
S
1092
8.471
β3.139
15.245
1.00
24.42
S
ATOM
7889
OH2
WAT
S
1102
8.537
β5.669
15.531
1.00
33.36
S
ATOM
7890
OH2
WAT
S
1103
9.120
β7.616
16.968
1.00
37.15
S
ATOM
7932
OH2
WAT
S
1147
2.722
0.246
25.232
1.00
38.87
S
ATOM
7933
OH2
WAT
S
1148
1.715
2.322
24.218
1.00
34.69
S
ATOM
7946
OH2
WAT
S
1161
12.929
β1.852
29.410
1.00
40.70
S
ATOM
8049
OH2
WAT
S
1264
5.506
β4.229
21.028
1.00
36.38
S
ATOM
8050
OH2
WAT
S
1265
7.355
β0.482
24.373
1.00
39.74
S
ATOM
8051
OH2
WAT
S
1266
5.564
β1.958
27.066
1.00
38.45
S
ATOM
8054
OH2
WAT
S
1269
1.047
β2.647
28.146
1.00
39.12
S
Claims
1-17. (canceled)
18. A method for selecting an inhibitor of human hematopoietic PGDS, comprising steps of:
(a) providing at least one structural coordinate selected from the group consisting of structural coordinates represented in Table 1-8 which characterizes an active site of human hematopoietic PGDS;
(b) providing steric structure of a candidate compound; and
(c) fitting the candidate to the active site of human hematopoietic PGDS to select the inhibitor.
19. A method in accordance with claim 18 which further comprising:
(d) contacting the selected compound with the enzyme in the presence of prostaglandin H2 to confirm an ability of the compound to inhibit the enzymatic activity of PGDS.
20. A method in accordance with claim 18 which further comprising measuring whether the inhibitor has at least one biological activity selected the group consisting of anti-allergic activity, sleep control activity, anti-obesity activity and brain wound healing activity.
21-22. (canceled)
23. A method in accordance with claim 19 which further comprising measuring whether the inhibitor has at least one biological activity selected the group consisting of anti-allergic activity, sleep control activity, anti-obesity activity and brain wound healing activity.
