Compositions of hepatitis C virus NS5B polymerase and methods for crystallizing same

Abstract

The invention relates to the purification, crystallization of and structure of hepatitis C virus (HCV) NS5B RNA-dependent RNA polymerase. Also, crystallization conditions for NS5B are provided. Further, the atomic coordinates for the NS5B protein are disclosed. Examples of its use for the determination of the three-dimensional atomic structures of HCV NS5B or HCV NS5B in complex with substrates or substrate analogs or inhibitors are also provided.

Description

FIELD OF THE INVENTION

[0001] The present invention relates to compositions and crystals of a hepatitis C virus RNA dependent RNA polymerase called NS5B and to methods of producing such crystals. This invention relates to methods of using the structure coordinates of hepatitis C virus NS5B to solve the structure of homologous NS5B proteins or complexes containing the NS5B protein.

BACKGROUND OF THE INVENTION

[0002] Infection by hepatitis C virus (HCV) is a compelling human medical problem. HCV is recognized as the causative agent for most cases of non-A and non-B hepatitis, with an estimated human seroprevalence of 1% globally [Choo, et al., Science, 244:359-362 (1989); Kuo, et al., Science, 244:362-364 (1989); Purcell, FEMS Microbiology Reviews; 14:181-192 (1994); Van der Poel. Current Studies in Hematology and Blood Transfusion, H. W. Reesink, Ed., (Basel: Karger), pp. 137-163 (1994)]. Four million individuals may be infected in the United States alone [Alter, and Mast, Gastroenterol. Clin. North Am., 23:437-455 (1994)].

[0003] Upon first exposure to HCV, only about 20% of infected individuals develop acute hepatitis and appear to resolve the infection spontaneously. In the most instances (˜80%), however, the virus establishes a chronic infection that persists for decades [Iwarson, FEMS Microbiology Reviews, 14: 201-204 (1994)]. This usually results in recurrent and progressively worsening liver inflammation, which often leads to more severe disease states such as cirrhosis and hepatocellular carcinoma [Kew, FEMS Microbiology Reviews, 14: 211-220 (1994); Saito, et al., Proc. Natl. Acad. Sci. USA 87: 6547-6549 (1990)].

[0004] The HCV genome encodes a polyprotein of approximately 3000 amino acids [Choo, et al. Proc. Natl. Acad. Sci. USA, 88: 2451-2455 (1991); Kato, et al., Proc. Natl. Acad. Sci. USA, 87: 9524-9528 (1990); Takamizawa, et al., J. Virol., 65:1105-113 (1991)]. The HCV non-structural (NS) proteins provide catalytic machinery for viral replication. The NS proteins are derived by proteolytic cleavage of the polyprotein [Bartenschlager, et al., J. Virol., 67: 3835-3844 (1993); Grakoui, et al., J. Virol, 67: 2832-2843 (1993); Grakoui, et al., J. Virol., 67:1385-1395 (1993); Tomei, et al., J. Virol., 67:4017-4026 (1993)].

[0005] Until recently, the only therapy available for treating chronic HCV infection was interferon-α(IFN-α). However, not all patients are responsive to IFN-α treatment. While combination therapy of IFN-α and ribavirin has significantly improved the clinical outcome, a need exists for more effective methods of treatment.

[0006] The NS5B RNA dependent RNA polymerase is considered a valuable target for antiviral agents. However, drug discovery efforts directed towards the NS5B protein have been hampered by the lack of structural information about NS5B. Such structural information would provide valuable information for discovery of HCV NS5B polymerase inhibitors. However, efforts to determine the structure of HCV NS5B polymerase have been hampered by difficulties in obtaining sufficient quantities of pure active enzyme and by poor solubility of the enzyme. There have been no crystals reported of any NS5B polymerase polypeptide. Thus, x-ray crystallographic analysis of such proteins has not previously been available.

SUMMARY OF THE INVENTION

[0007] The present invention addresses this need by providing, for the first time, compositions comprising a crystallized hepatitis C virus (HCV) NS5B polypeptide. Methods for obtaining purified and crystallized NS5B polypeptide are also provided. Such methods comprise solubilizing a NS5B polypeptide in a solution containing a protein stabilizing agent, subjecting the NS5B preparation to cation exchange chromatography, and allowing crystals to form in a precipitant solution containing a protein stabilizing agent and polyethylene glycol under conditions in which crystallization occurs.

[0008] The invention also provides a machine-readable data storage medium encoded with the structural coordinates of a NS5B polypeptide or a homologue thereof. Such a homologue contains backbone atoms having a root mean square deviation of equivalent Cα atoms of less than 3.0 Å when compared to the NS5B polypeptide.

[0009] The invention also provides a method for determining at least a portion of the three-dimensional structure of molecules or molecular complexes which contain at least some structurally similar features to a HCV NS5B polypeptide.

[0010] Still another aspect of the present invention comprises a method of selecting or optimizing a potential ligand or inhibitor by performing drug design with a three-dimensional structure determined for the crystal, preferably in conjunction with computer modeling. The potential ligand or inhibitor is then contacted with the NS5B polypeptide and the binding thereof is detected. If the ligand is a potential inhibitor of NS5B activity, the candidate drug may then be contacted with NS5B and the inhibition of its activity can be measured.

[0011] In another embodiment of the invention, a method of obtaining structural information concerning a molecular complex of unknown structure by using the structure coordinates set forth in Table 1 is provided. Such a method comprises the steps of: generating x-ray diffraction data from a crystal of said complex, and applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1 to said x-ray diffraction pattern to generate a three-dimensional electron density map of at least a portion of the unknown structure.

BRIEF DESCRIPTION OF THE FIGURE

[0012] FIG. 1(a) depicts the motif organization of NS5B.

[0013] FIG. 1(b) depicts a schematic diagram of NS5B polymerase.

DETAILED DESCRIPTION OF THE INVENTION

[0014] In order that the invention described herein may be more fully understood, the following detailed description is set forth. All references cited herein are incorporated in their entirety by reference.

[0015] The present invention provides, for the first time, crystallizable compositions comprising a HCV NS5B polymerase polypeptide. Thus, one embodiment of this invention provides a composition comprising a crystalline hepatitis C virus NS5B polypeptide.

[0016] Another embodiment of the invention provides a NS5B protein whose sequence is more similar to various HCV genotypes and subtypes, particularly at amino acid positions 335, 344 and 550 of SEQ ID NO: 1. Preferred amino acids at these positions are valine, alanine and glutamine respectively, while the published sequence (GenBank Accession No. 130458) of the BK isolate has threonine, valine and arginine at the corresponding positions.

[0017] Yet another embodiment of this invention provides methods of using NS5B polypeptides to grow a crystal containing such polypeptides. One such method comprises solubilizing a NS5B protein preparation in a solution containing a protein stabilizing agent; subjecting the NS5B protein preparation to cation exchange chromatography in a buffer containing glycine; and allowing crystals to form in the presence of a precipitant containing a protein stabilizing agent, a salt and polyethylene glycol under conditions in which crystallization occurs. Preferably, such a crystal effectively diffracts x-rays for the determination of the atomic coordinates of the protein to a resolution of greater than 4.0 Ångströms. More preferably, the crystal effectively diffracts x-rays for the determination of the atomic coordinates of the protein to a resolution of greater than 2.8 Ångströms. In a most preferred embodiment, the crystal effectively diffracts x-rays for the determination of the atomic coordinates of the protein to a resolution of greater than 2.2 Ångströms.

[0018] As used herein, the terms “HCV NS5B” and “NS5B” refers to the hepatitis C virus non-structural 5B protein as defined in Grakoui, et al., J. Virol. 67(3):1385-1395 (1993). See also Simons et al., Proc. Natl. Acad. Sci. USA 92(8): 3401-3405 (1995).

[0019] HCV “NS5B polypeptides” are polypeptides which have RNA dependent RNA polymerase-like domains similar to the naturally-occurring HCV NS5B. It also includes HCV NS5B and polypeptide fragments of NS5B having polymerase functionalities. These polypeptides also include polypeptides that differ from the NS5B polymerase by having amino acid deletions, substitutions, and additions. NS5B polypeptides may be derived from various HCV genotypes and subtypes known in the art.

[0020] The NS5B polypeptide may be produced by any well-known method, including synthetic methods, such as solid phase, liquid phase and combination solid/liquid phase syntheses; recombinant DNA methods, including cDNA cloning, optionally combined with site-directed mutagenesis; and/or purification of the natural products, optionally combined with enzymatic or chemical cleavage methods to produce NS5B or fragments thereof.

[0021] Various truncated forms of NS5B are within the scope of the invention and may enhance the solubility of the NS5B protein. A preferred truncation comprises a truncation of a stretch of amino acids in the carboxy terminal region of the protein, preferably containing hydrophobic amino acids. Most preferably, such a truncation includes the four leucine residues in the C-terminal region of NS5B. Truncations of 12-70 amino acids are preferred [Ferrari et al., J. Virol. 73:1649-1654 (1999)]. Optionally, it may also be desirable to add amino acids onto the NS5B protein or truncated NS5B. One preferred addition is a polyhistidine tag, 5-20 amino acids in length. Most preferred is a 6 amino acid histidine tag added to the amino-terminus of the NS5B protein or truncated NS5B. Preferably, the NS5B protein has a histidine tag at its amino-terminus for use in purifying the protein.

[0022] In one embodiment of the invention, the NS5B polymerase polypeptide is tNS5B, a recombinantly-produced truncated hepatitis C virus RNA dependent RNA polymerase polypeptide. The tNS5B protein contains both a 21 amino acid deletion at the carboxy-terminus and a 6 amino acid histidine tag at the amino-terminus [Ferrari, et al., J. Virol. 73:1649-1654 (1999)].

[0023] One aspect of the present invention relates to a method of purifying the NS5B polypeptides and obtaining NS5B crystals. Preferably, the NS5B polypeptide may be produced recombinantly in E. coli and initial purification may be accomplished by nickel chelate chromatography, as previously described [Petty (1996) “Metal chelate affinity chromatography” in: Ausubel, et al., eds. Current Protocols in Molecular Biol., Vol. 2 New York, John Wiley and Sons]. This NS5B preparation is transferred into a solution containing a protein stabilizing agent and glycine. Next, the preparation is applied to a cation exchange resin and subjected to chromatography, eluting the protein with a salt gradient. The resulting solution preferably contains a protein stabilizing agent, a salt, a buffering agent and optionally a reducing agent or an oxygen scavenger. Examples of suitable reducing agents are dithiothreitol (DTT), dithioerythritol (DET) and β-mercaptoethanol. If necessary, the reducing agent is present in the buffered solution at a concentration of about 5 mM and is preferably DTT. The pH of the buffering agent may range from 4.5 to 8, preferably between pH 7 and 8.

[0024] Although other solution components can be substituted for the above described components, the protein stabilizing agent and salt appear to be important for the solubility of the NS5B protein preparation. Protein stabilizing agents include polyols, sugars, as well as amino acids and amino acid analogs. Some examples include erythritol, sorbitol, glycerol, fructose, trehalose, proline, β-alanine, taurine and glycine betaine. These agents are sometimes referred to as cosmotropic agents and are well known in the art. [Jeruzalmi & Steitz, J. Mol. Biol. 274: 748-756 (1997)]. The concentration of such agents will vary depending upon the type of agent employed. For example, if glycerol is chosen, it is preferably provided in a concentration range from about 2 to about 20% (v/v), preferably about 10% (v/v), while a salt may be provided in a concentration of above about 150 mM. Many salts are routinely used in the art and may be variously used in the method of the present invention.

[0025] Glycine in the buffer solution maintains the solubility of the NS5B preparation in the absence of salt and allows further purification by cation exchange chromatography. Various types of cation exchange chromatography may be employed in this purification step. See Scopes, Protein Purification: Principles and Practice, Third ed., Springer-Verlag, New York (1994). Glycine can range in concentration from 500-1500 mM, preferably one molar. Glycine is preferably removed after cation exchange chromatography.

[0026] Compounds known as “precipitants” are often used to decrease the solubility of the polypeptide in a concentrated solution. Alternatively, “precipitants” can be changes in physical or chemical parameters which decrease polypeptide solubility, including temperature, pH and salt concentrations. Precipitants induce crystallization by forming an energetically unfavorable precipitant-depleted layer around the polypeptide molecules. To minimize the relative amount of this depletion layer, the polypeptides form associations and ultimately crystals as explained in Weber, Advances in Protein Chemistry 41:1-36 (1991) which is incorporated by reference. In addition to precipitants, other materials are sometimes added to the polypeptide crystallization solution. These include buffers to adjust the pH of the solution (and hence surface charge on the peptide) and salts to reduce the solubility of the polypeptide. Various precipitants are known in the art and include the following: ammonium sulfate, ethanol, 3-ethyl-2,4 pentanediol; and many of the polyglycols, such as polyethylene glycol. A suitable precipitant for crystallization of NS5B polypeptides is polyethylene glycol (PEG), which combines some of the characteristics of the salts and other organic precipitants.

[0027] Crystallization may be accomplished by using any of the known methods in the art [Giegé, et al., Acta Crystallogr. D50: 339-350 (1994); McPherson, Eur. J. Biochem. 189: 1-23 (1990)]. Such techniques include microbatch, hanging drop, seeding and dialysis. Preferably, hanging-drop vapor diffusion [McPherson, J. Biol. Chem. 251: 6300-6303 (1976)] or microbatch methods [Chayen, Structure 5: 1269-1274 (1997)] are used. In each of these methods, it is important to promote continued crystal growth after nucleation by maintaining a supersaturated solution. In the microbatch method, polypeptide is mixed with precipitants to achieve supersaturation, the vessel is sealed and set aside until crystals appear. In the dialysis method, polypeptide is retained in a sealed dialysis membrane which is placed into a solution containing precipitant. Equilibration across the membrane increases the precipitant concentration thereby causing the polypeptide to reach supersaturation levels.

[0028] It is desirable to use a NS5B protein preparation having a concentration of at least 1 mg/mL and preferably less than 65 mg/mL. Crystallization may be best achieved in a precipitant solution containing polyethylene glycol 1000-20,000 (PEG; average molecular weight ranging from 1000-20,000 Da), preferably 4000-5000 with concentrations ranging from 15-25% (w/v). It is further desirable to avoid the use of extremely high and low molecular weight PEGs. It may also be desirable to include a protein stabilizing agent. If glycerol is chosen as the protein stabilizing agent, it is preferably provided at concentration ranging from 0.5 to 20% (v/v). A suitable salt, such as sodium chloride, may also be desirable in the precipitant solution, preferably in concentration ranging from 1 to 1000 mM. The precipitant is preferably buffered to a pH of about 4.5 to 8.0. Most preferred is a buffer solution at a pH of about 5 to 6. Specific buffers useful in the precipitant solution may vary and are well-known in the art [Scopes, Protein Purification: Principles and Practice, Third ed., (1994) Springer-Verlag, New York]. Examples of useful buffers include but are not limited to Tris, MES and acetate. Crystals routinely grow in a wide range of temperature. It is however preferred that crystals form at temperatures between 4° C. and 26° C., and more preferably at 20° C. to 22° C.

[0029] The crystals of the present invention have a wide range of uses. For example, high quality crystals are suitable for x-ray or neutron diffraction analysis to determine the three dimensional structure of NS5B polypeptides and in particular to assist in the identification of the protein's active and effector sites. Knowledge of these sites and solvent accessible residues allow rational design and construction of agonists and antagonists for NS5B polypeptides.

[0030] In addition, crystallization itself can be used as a purification method. In some instances, a polypeptide or protein crystallizes from a heterogeneous mixture into crystals. Isolation of such crystals by filtration and/or centrifugation, followed by redissolving the polypeptide affords a purified solution suitable for use in growing the high-quality crystals necessary for diffraction analysis.

[0031] Once a crystal of the present invention is grown, x-ray diffraction data can be collected. One method for determining structure uses synchrotron radiation, under standard cryogenic conditions for such x-ray diffraction data collection. However alternative methods may also be used. For example, crystals can be characterized by using x-rays produced in a conventional source (such as a sealed tube or a rotating anode), optionally under cryogenic conditions. Methods of characterization include, but are not limited to, precession photography, oscillation photography and diffractometer data collection.

[0032] Advantageously, the crystallizable compositions provided by this invention are amenable to x-ray crystallography. Thus, this invention also provides the three-dimensional structure of an HCV NS5B polypeptide at 1.9 Å resolution. Importantly, this has provided for the first time, detailed information about the shape and structure of the NS5B polymerase protein.

[0033] The three-dimensional structure of the HCV NS5B polymerase of this invention is defined by a set of structure coordinates as set forth in Table 1. The term “structure coordinates” refers to Cartesian coordinates derived from mathematical equations related to the patterns obtained on diffraction of a beam of x-rays by the atoms (scattering centers) of NS5B polymerase in crystal form. The diffraction data are used to calculate electron density maps and to establish the positions of the individual atoms of the NS5B enzyme.

[0034] Those of skill in the art will understand that a set of structure coordinates for an enzyme or an enzyme-complex or a portion thereof, is a relative set of points that define a shape in three dimensions. Thus, it is possible that an entirely different set of coordinates could define a similar or identical shape. Moreover, slight variations in the individual coordinates will have little effect on overall shape.

[0035] The variations in coordinates discussed above may be generated because of mathematical manipulations of the structure coordinates. For example, the structure coordinates set forth in Table 1 can be manipulated by crystallographic permutations of the structure coordinates, fractionalization of the structure coordinates, additions, subtractions, rotations or translations to sets of the structure coordinates or any combinations of the above.

[0036] Alternatively, modifications in the crystal structure due to mutations, additions, substitutions, and/or deletions of amino acids, or other changes in any of the components that make up the crystal may also account for variations in structure coordinates. If such variations are within an acceptable standard error as compared to the original coordinates, the resulting three-dimensional shape is considered to be the same.

[0037] Various computational analyses are therefore necessary to determine whether a molecular complex or a portion thereof is sufficiently similar to all or parts of the NS5B polypeptide structure described above as to be considered the same. Such analyses may be carried out in current software applications, such as the Molecular Similarity application of QUANTA (Molecular Simulations Inc., San Diego, Calif.) version 4.1, and as described in the accompanying User's Guide.

[0038] The Molecular Similarity application permits comparisons between different structures, different conformations of the same structure, and different parts of the same structure. The procedure used in Molecular Similarity to compare structures is divided into four steps: 1) input the structures to be compared; 2) define the atom equivalences in these structures; 3) perform a fitting operation; and 4) analyze the results.

[0039] Each structure is identified by a name. One structure is identified as the target (i.e., the fixed structure); all remaining structures are working structures (i.e., moving structures). Since atom equivalency within QUANTA (Molecular Simulations Inc., San Diego, Calif.) is defined by user input, for the purpose of this invention, equivalent atoms are defined as protein alpha carbon atoms (Cα). When the Cα atoms of the working structure are superimposed on the relevant reference Cα atoms described by structure coordinates listed in Table 1 with an RMSD of less than 3 Å, the two structures are considered identical. More preferably, the root mean square deviation is less than 2.0 Å.

[0040] The term “root mean square deviation” or “RMSD” means the square root of the arithmetic mean of the squares of the deviations from the mean. It is a way to express the deviation or variation from a trend or object. For purposes of this invention, the “root mean square deviation” defines the variation in the alpha carbon of a protein or protein complex from the relevant portion of the alpha carbon of the NS5B polypeptide as defined by the structure coordinates described herein.

[0041] Thus, in accordance with the present invention, the structure coordinates of the NS5B polypeptide and portions thereof are stored in a machine-readable storage medium. Such data may be used for a variety of purposes, such as drug discovery and x-ray crystallographic analysis of a protein crystal.

[0042] Accordingly, one aspect of this invention provides a machine-readable data storage medium comprising a data storage material encoded with the structure coordinates set forth in Table 1.

[0043] A computer system useful in reading the machine readable data storage medium includes a computer comprising a central processing unit (“CPU”) and a memory storage device. In general, the computer system may be any computer with an operating system such as MS-DOS, PC-DOS, Windows, OS/2, Unix, Unix variant or MacOS. Particularly preferred computer systems are the Silicon Graphics Octane workstation or Compaq AlphaServer DS20. Other hardware systems and software packages will be known to those skilled in the art.

[0044] Input hardware coupled to the computer system by input lines, may be implemented in a variety of ways. Machine-readable data of this invention may be inputted via the use of a modem or modems connected by a telephone line or a dedicated data line. Alternatively or additionally, the input hardware may comprise CD-ROM drives or disk drives. A keyboard or optical scanner may also be used as an input device.

[0045] Output hardware, coupled to the computer system by output lines, may similarly be implemented by conventional devices. By way of example, output hardware may include a display terminal for displaying a graphical representation of a binding pocket of this invention using a program such as INSIGHT (Molecular Simulations Inc., San Diego, Calif.) as described herein. Output hardware might also include a printer, so that hard copy output may be produced, or a disk drive, to store system output for later use.

[0046] In operation, the CPU coordinates the use of the various input and output devices, coordinates data accesses from mass storage and accesses to and from working memory, and determines the sequence of data processing steps. A number of programs may be used to process the machine-readable data of this invention. Such programs are discussed in reference to the computational methods of drug discovery as described herein. Specific references to components of the computer system are included as appropriate throughout the following description of the data storage medium.

[0047] A magnetic data storage medium can be encoded with a machine-readable data by a computer system as described above. Storage medium may be, for example, a conventional floppy diskette or hard disk, having a suitable substrate, which may be conventional, and a suitable coating, which may be conventional, on one or both sides, containing magnetic domains whose polarity or orientation can be altered magnetically. Storage medium may also have an opening for receiving the spindle of a disk drive or other data storage device. Alternatively, an optically-readable data storage medium can be encoded with such a machine-readable data, or a set of instructions. Medium can be a conventional compact disk read only memory (CD-ROM) or a rewritable medium such as a magneto-optical disk which is optically readable and magneto-optically writable.

[0048] In the case of CD-ROM, as is well known, a coating is reflective and is impressed with a plurality of pits to encode the machine-readable data. The arrangement of pits is read by reflecting laser light off the surface of the coating. A protective coating, which preferably is substantially transparent, is provided on top of the coating.

[0049] In the case of a magneto-optical disk, as is well known, the coating has no pits, but has a plurality of magnetic domains whose polarity or orientation can be changed magnetically when heated above a certain temperature, as by a laser. The orientation of the domains can be read by measuring the polarization of laser light reflected from the coating. The arrangement of the domains encodes the data as described above.

[0050] The present invention permits the use of structure-based drug design techniques to design, select, and optionally optimize the structure of chemical entities, including inhibitory compounds that are capable of binding to HCV NS5B polymerase or any portion thereof. Also, de novo drug design methods with iterative structure-based drug design methods can be used to develop inhibitors from the crystal structure of the present invention.

[0051] One particularly useful drug design technique enabled by this invention is structure-based drug design. Structure-based drug design is a method for optimizing associations between a protein and a compound by determining and evaluating the three-dimensional structures of one or more sets of protein/compound complexes.

[0052] Those skilled in the art will realize that association of natural ligands or substrates with the binding pockets of their corresponding receptors or enzymes is the basis of many biological mechanisms of action. The term “binding pocket”, as used herein, refers to any region of a molecule or molecular complex, that, as a result of its shape, favorably associates with another chemical entity or compound. Similarly, drugs may exert their biological effects through association with the binding pockets of receptors and enzymes. Such association may occur with all or a subset of the binding pockets. An understanding of such associations will help lead to the design of drugs having more favorable associations with the target enzyme, and thus, improved biological effects. Therefore, this information is valuable in designing enzyme inhibitors, such as inhibitors of HCV NS5B polypeptides.

[0053] In iterative structure-based drug design, crystals of a series of protein/compound complexes are obtained and then the three-dimensional structures of each complex are solved. Such an approach provides insight into the association between the proteins and compounds of each complex. This is accomplished by selecting a compound with inhibitory activity, obtaining crystals of the polypeptide in complex with this compound, solving the three-dimensional structure of the complex, and comparing the polypeptide/compound associations between the new structure and previously solved structure(s). By observing how changes in the compound affect the protein/compound associations, these associations may be optimized.

[0054] In some cases, iterative structure-based drug design is carried out by forming successive protein-compound complexes and then crystallizing each new complex. Alternatively, a pre-formed protein crystal is soaked in the presence of an inhibitor, thereby forming a protein/compound complex and obviating the need to crystallize each individual protein/compound complex. Advantageously, the HCV NS5B polymerase crystals provided by this invention may be soaked in the presence of a compound or compounds, such as NS5B inhibitors, substrates or other ligands to provide NS5B polypeptide compound crystal complexes. As used herein, the term “soaked” refers to a process in which the crystal is transferred to a solution containing the compound of interest or the compound of interest is added to the solution containing the crystal.

[0055] The structure coordinates set forth in Table 1 can also be used to aid in obtaining structural information about another crystallized molecule or molecular complex. This may be achieved by any of a number of well-known techniques, including molecular replacement.

[0056] The structure coordinates set forth in Table 1 can also be used for determining at least a portion of the three-dimensional structure of molecules or molecular complexes which contain at least some structurally similar features to HCV NS5B. In particular, structural information about another crystallized molecule or molecular complex may be obtained using well-known techniques, including molecular replacement.

[0057] Therefore, another aspect of this invention provides a method of utilizing molecular replacement to obtain structural information about a crystallized molecule or molecular complex whose structure is unknown comprising the steps of:

[0058] a) generating an x-ray diffraction pattern from said crystallized molecule or molecular complex; and

[0059] b) applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1 to the x-ray diffraction pattern to generate a three-dimensional electron density map of at least a portion of the molecule or molecular complex whose structure is unknown.

[0060] Once the structure coordinates of a protein crystal have been determined, they are useful in solving the structures of other crystals. In addition, the structures of NS5B complexes can be determined from the structure coordinates of the present invention. For example, complexes may be crystallized and their structure elucidated using such methods as difference Fourier or molecular replacement. NS5B complexes suitable for such analysis include, for example, NS5B in complex with an oligonucleotide template/primer duplex (i.e. substrate), wherein the duplex may have a single-stranded overhang of one or both strands on either or both ends of the oligonucleotide. Another example complex is NS5B complexed with a nucleotide triphosphate (i.e. substrate) or analog thereof. Most preferred is NS5B complexed with inhibitors such as nucleotide analogs, non-nucleotide inhibitors or inhibitors unrelated to substrate molecules. Yet another NS5B complex suitable for structure determination using the structure coordinates of NS5B is NS5B in complex with other members of the putative replicase complex, such as HCV NS3 protein, NS3 helicase domain, NS3 protease domain or other HCV proteins. A further NS5B complex suitable for structure determination is NS5B in complex with one or more cellular host factors (Cf. thioredoxin and T7 DNA polymerase) [Doublié et al., Nature 391: 251-258 (1998)]. Suitable complexes of NS5B may contain several other molecules or combinations of the above described complexes.

[0061] Preferably, the crystallized molecule or molecular complex comprises a NS5B polypeptide. More preferably, the crystallized molecule or molecular complex is obtained by soaking a crystal of this invention in a solution. By using molecular replacement, all or part of the structure coordinates of the NS5B polymerase provided by this invention (and set forth in Table 1) can be used to determine the structure of a crystallized molecule or molecular complex whose structure is unknown more quickly and efficiently than attempting to determine such information ab initio.

[0062] Molecular replacement provides an accurate estimation of the phases for an unknown structure. Phases are a factor, in equations used to solve crystal structures, that can not be measured experimentally. Obtaining accurate values for the phases, by methods other than molecular replacement, is a time-consuming process. However, when the crystal structure of a protein containing at least a homologous portion has been solved, the phases from the known structure may provide a satisfactory initial estimate of the phases for the unknown structure.

[0063] Thus, this method involves generating a preliminary model of a molecule or molecular complex whose structure coordinates are unknown, by orienting and positioning the relevant portion of the NS5B polymerase according to Table 1 within the unit cell of the crystal of the unknown molecule or molecular complex so as best to account for the observed x-ray diffraction pattern amplitudes to generate an electron density map of the structure whose coordinates are unknown. This, in turn, can be subjected to any well-known model building and structure refinement technique to provide a final, accurate structure of the unknown crystallized molecule or molecular complex [Lattman, “Use of the Rotation and Translation Functions”, in Meth. Enzymol., 115: 55-77 (1985); Rossman, ed., “The Molecular Replacement Method”, Int. Sci. Rev. Ser., No. 13, Gordon & Breach, New York (1972)].

[0064] Phase information from the structure coordinates of the present invention may be used to elucidate the structure of other crystals. For example, NS5B molecules in complex with other atoms or molecules, as described above, including complexes containing a heavy atom substructure from which useful phasing information may be extracted. Such complexes include, for example, those containing sulfur atoms of the endogenous cysteine and methionine amino acids as well as any atoms incorporated into, soaked into or cocrystallized within the crystal lattice. Other structures which can be elucidated using the phase information of the present invention include for example other RNA-dependent RNA polymerases (RdRps) of sufficient three-dimensional structure similarity to HCV NS5B as to be solved using molecular replacement. Examples of such RdRps include but are not limited to RdRp from bovine viral diarrhea virus, RdRp from yellow fever virus and RdRp from Dengue virus. Also, RdRps in a complex with a small molecule substrate, inhibitor, intermediate, transition state analog, product or analog of any of these may also be solved using phase information contained in the present invention. Other complexes whose structure can be elucidated from the phase information of the present invention include an RdRp in a complex with a macromolecule such as a template/primer substrate or host elongation factor, such as T7 DdDp/thioredoxin, or with a transcription inhibitor, such as T7 DdRp/T7 lysozyme, or with another HCV protein, such as NS3 protein, NS3 helicase or NS3 protease for example. Complexes containing a combination of the above molecules may also be solved using phase information of the present invention.

[0065] The structure of any portion of any crystallized molecule or molecular complex that is sufficiently homologous to any portion of the NS5B polymerase can be solved by this method. The difference Fourier method simply calculates an electron density map using phases calculated from the structure coordinates and observed diffraction amplitudes from a crystal of an unknown structure. This well-known method is often used to solve structures of protein/ligand complexes where the ligand is small and does not affect the crystal form significantly.

[0066] In a preferred embodiment, the method of molecular replacement is utilized to obtain structural information about a molecule wherein the molecule comprises a NS5B polypeptide or variant or complex thereof. Preferably the NS5B polypeptide comprises tNS5B or homologues thereof.

[0067] The structure coordinates of NS5B polymerase provided by this invention are particularly useful in solving the structure of other crystal forms of NS5B polypeptides.

[0068] The structure coordinates are also particularly useful to solve the structure of crystals of NS5B polypeptides, particularly tNS5B and polypeptides related in structure to NS5B. This approach enables the determination of the optimal sites for interaction between chemical entities, including interaction of candidate NS5B inhibitors with NS5B.

[0069] All of the complexes referred to above may be studied using well-known x-ray diffraction techniques may be refined versus x-ray data to 3 Å resolution or better, to an Rfree value of about 0.40 or less using computer software, such as X-PLOR [Yale University, ©1992, distributed by Molecular Simulations, Inc.; see e.g., Blundell & Johnson, supra; Meth, Enzymol., vol. 114 & 115, H. W. Wyckoff et al., eds., Academic Press (1985)]. This information may thus be used to optimize known NS5B inhibitors, and to design new NS5B inhibitors.

[0070] In order that this invention be more fully understood, the following examples are set forth. These examples are for the illustrative purposes only and are not to be construed as limiting the scope of this invention in any way.

EXAMPLE 1

Construction of tNS5B

[0071] The amino acid sequence of NS5B (BK) was compared to 16 NS5B proteins from different genotypes and subtypes. Four isolates represent genotype 1 subtype a (HCV-1a) and five are from HCV-1b. The rest are from HCV-2a, 2b, 3a, 3b, 4a, 5a and 6a. Two substitutions were made to the NS5B (BK) sequence, one “T” to “V” at position 335, the other “V” to “A” at position 344 numbered according to SEQ ID NO: 1. The NS5B protein contains an additional change from the published NS5B (BK) sequence (GenBank Accession No. 130458), namely, an “R” to “Q” at position 550 numbered according to SEQ ID NO: 1. This NS5B protein has an amino acid sequence more similar than the published NS5B sequence to the other genotypes analyzed.

[0072] To make these substitutions, site-directed mutagenesis using the “Quick Change” mutagenesis kit (Stratagene, Calif.) was performed. The resulting clone was verified for correctness by direct sequencing. This NS5B construct was subcloned into pET-21b (Novagen, Wis.) between NheI and BamHI sites. Additional codons were engineered at the N-terminus (coding for a polyhistidine tag, MASHHHHHH, and replacing the native amino acids “SM” at the N-terminus of NS5B) to facilitate the cloning and purification. The C-terminal 21 amino acids were deleted to improve the solubility of NS5B. The sequence of the modified NS5B (designated as His-NS5BΔCT21) is set forth as SEQ ID NO: 1.

EXAMPLE 2

Expression and Purification of tNS5B

[0073] Hepatitis C virus (HCV) NS5B RNA-dependent RNA polymerase (RdRp) was cloned, transformed into E. coli and purified as previously described using nickel chelate chromotography. The particular construct used in this Example is described above and incorporated a six histidine tag at the N-terminus and 21-residue truncation from the C-terminus. See also Ferrari et al., J. Virol. 73:1649-1654 (1999). HCV NS5B RdRp was further purified using cation exchange resin (Mono-S HR 16/10, (Amersham Pharmacia Biotech AB, Uppsala, Sweden)) after overnight dialysis into 10% (v/v) glycerol, and 1 M glycine pH 7.0. After gel filtration chromatography (HiPrep 16/60 Sephacryl S100 High Resolution (Amersham Pharmacia AB, Uppsala, Sweden)) into 10% (v/v) glycerol, 600 mM NaCl, 5 mM DTT and 10 mM Tris pH 7.5, recombinant HCV NS5B was concentrated to between 10 and 40 mg/mL. At this stage, the concentrated protein was stored at −80° C. until needed.

EXAMPLE 3

Crystallization and Data Collection

[0074] Crystallization experiments were conducted using both hanging-drop vapor diffusion and microbatch methods using newly prepared or freshly-thawed protein. For vapor-diffusion experiments, 2 μL of protein was mixed with an equal volume of precipitant solution, placed on the underside of a siliconized glass coverslip, and sealed in close proximity to 1 mL of the precipitant solution. For the microbatch experiments, 2 μL of protein was mixed thoroughly with an equal volume of precipitant solution and dispensed beneath a layer of paraffin oil. The precipitant solution contained poly(ethylene)glycol 1000 to 20,000 (PEG; average MW ranging from 1000 to 20,000 Da) with concentrations ranging from 15 to 25% [(v/v) or (w/v)]. The precipitant solution also contained 10% (v/v) glycerol and concentrations of NaCl ranging from 0 to 600 mM NaCl, using various buffers between pH 4.5 and 7.0. These buffers included acetate, MES, and Tris. After incubation at temperatures between 4° C. and 26° C. for 24 h, small plate-like crystals formed. Crystals grew to terminal size within two weeks with dimensions up to 300×300×50 μm. After transfer of the crystals to cryoprotectant containing a few percent more PEG than the crystallization medium and up to 30% (v/v) glycerol, the crystals could be either frozen directly in liquid propane for storage prior to diffraction data collection or frozen in a gaseous nitrogen stream immediately before diffraction data collection.

EXAMPLE 4

Protein Preparation, MAD Experiment and Phasing

[0075] In preparation for a multiwavelength anomalous diffraction (MAD) experiment for the purpose of obtaining experimental crystallographic phases, a suitable atom or set of atoms must be incorporated into the crystal lattice. It is essential that this atom have an absorption edge within the practical range of x-ray wavelengths used for diffraction data collection. Rather than absorption, fluorescence is conventionally measured. This atom or set of atoms may be added exogenously to the native protein molecule (by soaking or cocrystallization methods), incorporated synthetically or incorporated biosynthetically into the protein itself. We chose the last method by substituting selenomethionine into the protein for the native methionine. This was accomplished by inhibiting the expression system's pathway for methionine biosynthesis and adding a suitable amount of selenomethionine to the growth medium for incorporation into the overexpressed protein. One may also use an expression system which is auxotrophic for methionine and similarly provide selenomethionine in the growth medium. This process is described in Doublie [Doublié, Meth. Enz. 276: 523-530 (1997)].

[0076] The selenomethionine-incorporated HCV NS5B protein was purified and crystallized in the same manner as the wild-type (sulfur-containing methionine) enzyme.

[0077] A MAD experiment was performed at beamline 17-ID-B at the Advanced Photon Source at Argonne National Laboratory as described in Hendrickson and Ogata [Hendrickson & Ogata, Meth. Enz. 276: 494-523 (1997)]. Briefly, an x-ray fluorescence energy scan was collected from a Se-met NS5B crystal. Data from this scan were used to assign the fluorescence edge and peak to determine the precise wavelengths of x-ray radiation required for the experiment. Complete x-ray diffraction data sets were collected, using the inverse-beam method [Hendrickson & Ogata, Meth. Enz. 276: 494-523 (1997)], at the peak fluorescence (wavelength=0.979 Å), at the fluorescence edge (0.980 Å) and at a low-energy remote wavelength (1.032 Å).

[0078] Unprocessed diffraction images were indexed and the diffraction intensities integrated using the HKL computer program package [Otwinowski & Minor, Meth. Enzymol. 276: 307-326 (1997)]. Integrated intensities were reduced to unique data (as amplitides) using the programs of the CCP4 package including SCALA and TRUNCATE [Bailey, Meth. Enzymol. 276: 307-326 (1994); Evans, Joint CP4 and ESF-EACBM Newsletter 33: 22-24 (1997); French & Wilson, Acta Crystallogr. A34: 517-525 (1978)].

[0079] The selenium atom substructure was deduced using the direct methods structure solution software Shake-and-Bake version 2.0 beta [Miller et al., Acta Crystallogr. A34: 517-525 (1993); Miller et al., J. Appl. Crystallogr. 27: 613-621 (1994)] using the reduced, unique data from the peak fluorescence wavelength only.

[0080] The calculated sites for the 22 expected (based on amino acid sequence of the NS5B monomer and the anticipation of two NS5B monomers per asymmetric unit, which is based on calculation of the Matthews coefficient and other crystallographic analyses [Matthews, J. Mol. Biol. 33: 491-497 (1968)]) were then refined and experimental MAD phases calculated using the software SHARP [de La Fortelle & Bricogne, Meth. Enzymol. 276: 472-494 (1996)]. Subsequent density modification using the program SOLOMON [Abrahams & Leslie, Acta Crystallogr. D52: 30-42 (1996)] resulted in an interpretable electron density map.

EXAMPLE 5

Model Building and Refinement

[0081] After the polypeptide backbone was fit into the experimental electron density using the software O [Jones et al., Acta Crystallogr. A47: 110-119 (1991)], amino acid side chains were fit into electron density and the HCV NS5B primary sequence was registered onto the three dimensional polypeptide trace. After an initial cycle of manual fitting, the three dimensional coordinates were subjected to coordinate and B-factor refinement using simulated-annealing techniques implemented in the program X-PLOR [Brünger et al., Acta Crystallogr A 46: 585-93 (1990); Karplus et al., Cold Spring Harb Symp Quant Biol 52: 381-90 (1987)]. Iterative cycles of manual rebuilding, placement of solvent molecules, and refinement followed until convergence of the free R-factor to 0.30 [Kleywegt & Brunger, Structure 4:897-904 (1996); Kleywegt & Jones, Structure 3: 535-40 (1995)]. The stereochemical quality of the model was checked and verified at each cycle with the aid of the programs PROCHECK [Laskowski et al., J. Appl. Crystallogr. 26: 283-291 (1993)] and WHATIF [Hooft et al., Nature 381: 272 (1996)].

[0082] Crystals contain two HCV NS5B monomers per asymmetric unit and belong to space group P212121 with unit cell dimensions 86×105×126 Å. These crystals diffract to at least 1.9 Å resolution. A refined model of HCV NS5B RdRp was produced using data collected from a selenomethionine-incorporated protein. This three-dimensional atomic model contains greater than 95% of the expected scattering matter in the crystal and may be used to solve, using difference Fourier or molecular replacement techniques, the crystal structures of HCV NS5B:ligand complexes where the ligand is a small-molecule inhibitor or substrate of this enzyme. This crystal form is suitable for structure-based drug design due to: (a) only modest concentrations of NaCl and PEG used for crystallization and (b) exposure of the active site to solvent channels. A schematic-representation of the HCV NS5B RdRp structure is shown in FIG. 1(b).

[0083] FIG. 1(b) contains schematic representations of the HCV NS5B RdRp monomer in a single large image, showing the location of the structural motifs in the three dimensional structure. The conserved structural motifs found in polymerases [Hansen et al., Structure, 5:1109-1122 (1997)] are denoted as lettered dark gray regions; the remainder of the molecule is lighter. The amino acid sequence of these motifs is shown (FIG. 1(a)), above FIG. 1(b) and are:

[0084] Motif A: This region forms one strand of the central beta-sheet and contributes an aspartate (D) to the active site;

[0085] Motif B: This region determines specificity between a NTP and dNTP substrate;

[0086] Motif C: This motif contains the sequence motif GDD and is directly implicated in divalent metal binding and nucleotidyl transferase activity;

[0087] Motif D: Buttresses the central beta-sheet; and

[0088] Motif E: Determines specificity between DNA and RNA template.

[0089] These motifs have all individually been shown to be required for catalytic activity [Hansen et al., Structure, 5:1109-1122 (1997); Joyce & Steitz, Ann. Rev. Biochem. 63:777-822 (1994); Poch et al., EMBO J. 8:3867-3874 (1989); Sousa, Trends Biochem Sci. 21:186-190 (1996)]. The three-dimensional colocalization of the motifs (in the ‘palm’ subdomain) defines the position of the catalytic active site. Additionally, the ‘thumb’ and ‘fingers’ regions (denoted on the Figure), have been shown to bind to the primer strand substrate and template strand substrate, respectively, in other members of the greater polymerase family [Doublie et al., Nature 391:251-258 (1998); Huang et al., Science 282:1669-1675 (1998); Jacobo-Molina et al., Proc. Natl. Acad. Sci. USA 90:6320-632 (1993); Kiefer et al., Nature 391:304-307 (1998), Pelletier et al., Science 264:1891-1903 (1994)].

[0090] FIG. 1(b) was created using Molscript and Raster3D [Kraulis, J. Appl. Crystallogr. 24:946-950 (1991); Merritt & Bacon, Meth. Enzymol. 276:505-524 (1997)].

[0091] Table 1 lists the atomic structure coordinates for hepatitis C virus recombinant tNS5B polymerase, as derived by x-ray diffraction from crystals. The specific columns in Table 1 are defined as follows:

Column Description
1      Residue number (using numbering scheme of Table 1)
2      Residue name, using one-letter code (X = solvent)
3      Atom name, conventional PDB nomenclature (OW = solvent)
4      X-coordinate in orthogonal Ångströms, multiplied by 10
5      Y-coordinate in orthogonal Ångströms, multiplied by 10
6      Z-coordinate in orthogonal Ångströms, multiplied by 10
7      B-factor, in Å2

[0092] The descriptions of the foregoing embodiments of the invention have been presented for purpose of illustration and description. They are not intended to be exhaustive or to limit the invention to the precise forms disclosed, and obviously many modifications and variations are possible in light of the above teaching. The embodiments were chosen and described in order to best explain the principles of the invention to thereby enable others skilled in the art to utilize the invention in various embodiments and with various modifications as are suited to the particular use contemplated. It is intended that the scope of the invention be defined by the claims appended hereto.

	TABLE I
	7	H	N	161	376	196	40
	7	H	CA	152	378	208	40
	7	H	C	159	374	222	36
	7	H	O	152	369	231	32
	7	H	CB	138	371	207	42
	7	H	CG	129	376	196	44
	7	H	ND1	124	368	187	43
	7	H	CD2	125	389	193	42
	7	H	CE1	117	375	178	46
	7	H	NE2	117	388	182	43
	8	H	N	172	376	223	33
	8	H	CA	178	373	235	31
	8	H	C	178	384	245	24
	8	H	O	178	395	241	19
	8	H	CB	193	369	232	38
	8	H	CG	195	356	225	45
	8	H	ND1	201	354	213	44
	8	H	CD2	190	343	229	45
	8	H	CE1	200	342	209	48
	8	H	NE2	194	335	219	50
	9	S	N	177	380	258	22
	9	S	CA	177	391	268	20
	9	S	C	189	399	268	18
	9	S	O	189	411	271	17
	9	S	CB	175	384	282	18
	9	S	OG	183	372	283	19
	10	Y	N	201	393	265	18
	10	Y	CA	214	400	265	21
	10	Y	C	223	394	255	20
	10	Y	O	222	383	251	20
	10	Y	CB	221	399	278	17
	10	Y	CG	214	405	291	17
	10	Y	CD1	216	419	294	16
	10	Y	CD2	206	397	299	19
	10	Y	CE1	209	424	305	19
	10	Y	CE2	200	403	310	19
	10	Y	CZ	201	416	313	17
	10	Y	OH	195	421	323	25
	11	T	N	233	403	250	22
	11	T	CA	243	398	241	25
	11	T	C	256	404	248	25
	11	T	O	256	415	253	26
	11	T	CB	243	404	226	25
	11	T	OG1	240	418	226	28
	11	T	CG2	232	396	218	26
	12	W	N	266	396	249	25
	12	W	CA	279	400	256	26
	12	W	C	291	401	247	27
	12	W	O	293	393	238	28
	12	W	CB	281	390	267	20
	12	W	CG	269	388	276	20
	12	W	CD1	261	378	277	19
	12	W	CD2	265	398	286	19
	12	W	NE1	252	380	287	19
	12	W	CE2	254	392	293	19
	12	W	CE3	269	410	291	17
	12	W	CZ2	247	398	303	16
	12	W	CZ3	262	416	301	21
	12	W	CH2	251	410	307	14
	13	T	N	299	411	250	28
	13	T	CA	312	413	242	28
	13	T	C	323	405	248	31
	13	T	O	332	400	241	35
	13	T	CB	317	428	242	26
	13	T	OG1	319	432	256	27
	13	T	CG2	307	437	235	26
	14	G	N	323	403	261	31
	14	G	CA	333	395	267	30
	14	G	C	341	404	277	30
	14	G	O	350	399	284	31
	15	A	N	339	417	277	27
	15	A	CA	345	426	286	26
	15	A	C	339	422	300	29
	15	A	O	327	419	301	29
	15	A	CB	343	441	283	22
	16	L	N	347	423	310	31
	16	L	CA	342	419	324	30
	16	L	C	334	429	331	24
	16	L	O	336	441	329	25
	16	L	CB	354	415	332	30
	16	L	CG	363	404	328	33
	16	L	CD1	375	403	337	35
	16	L	CD2	356	391	328	32
	17	I	N	325	425	339	26
	17	I	CA	316	433	347	25
	17	I	C	326	436	359	25
	17	I	O	330	426	366	26
	17	I	CB	303	427	353	21
	17	I	CG1	294	423	341	19
	17	I	CG2	296	436	362	18
	17	I	CD1	281	418	344	21
	18	T	N	331	448	360	25
	18	T	CA	341	451	370	27
	18	T	C	336	459	382	28
	18	T	O	326	466	382	26
	18	T	CB	352	459	363	22
	18	T	OG1	347	471	357	23
	18	T	CG2	359	451	353	20
	19	P	N	343	457	393	30
	19	P	CA	339	463	406	33
	19	P	C	344	478	406	38
	19	P	O	352	482	398	37
	19	P	CB	346	455	417	32
	19	P	CG	358	450	410	33
	19	P	CD	354	447	396	30
	20	C	N	339	485	416	43
	20	C	CA	343	499	418	46
	20	C	C	355	498	428	48
	20	C	O	366	497	424	52
	20	C	CB	332	508	423	48
	20	C	SG	334	525	417	65
	21	A	N	351	498	441	47
	21	A	CA	361	497	451	45
	21	A	C	364	482	454	44
	21	A	O	359	474	447	46
	21	A	CB	357	504	464	46
	22	A	N	372	479	464	44
	22	A	CA	375	466	468	42
	22	A	C	362	460	473	40
	22	A	O	353	467	479	38
	22	A	CB	386	465	479	44
	23	E	N	361	446	472	37
	23	E	CA	349	439	476	35
	23	E	C	353	428	486	33
	23	E	O	362	421	484	35
	23	E	CB	342	433	464	32
	23	E	CG	337	442	453	30
	23	E	CD	332	435	441	33
	23	E	OE1	339	427	435	33
	23	E	OE2	320	437	437	33
	24	E	N	345	427	497	32
	24	E	CA	346	417	507	29
	24	E	C	336	406	505	27
	24	E	O	324	410	502	28
	24	E	CB	344	423	521	30
	24	E	CG	354	434	525	39
	24	E	CD	351	437	540	41
	24	E	OE1	342	445	542	40
	24	E	OE2	359	432	548	43
	25	S	N	339	394	506	28
	25	S	CA	329	383	505	28
	25	S	C	327	377	519	26
	25	S	O	316	372	522	26
	25	S	CB	334	373	495	30
	25	S	OG	345	365	500	34
	26	K	N	338	377	527	26
	26	K	CA	337	370	540	28
	26	K	C	332	380	551	20
	26	K	O	336	392	551	20
	26	K	CB	351	365	544	29
	26	K	CG	363	375	544	41
	26	K	CD	367	378	529	43
	26	K	CE	372	392	528	40
	26	K	NZ	370	396	514	41
	27	L	N	324	375	560	23
	27	L	CA	318	383	571	22
	27	L	C	329	390	579	21
	27	L	O	337	384	585	23
	27	L	CB	310	374	580	23
	27	L	CG	302	380	592	16
	27	L	CD1	293	391	588	14
	27	L	CD2	295	369	599	16
	28	P	N	329	404	579	22
	28	P	CA	338	411	587	23
	28	P	C	335	408	601	23
	28	P	O	324	407	605	22
	28	P	CB	335	426	583	23
	28	P	CG	327	425	571	25
	28	P	CD	319	412	572	22
	29	I	N	346	407	609	20
	29	I	CA	344	403	623	19
	29	I	C	350	414	633	23
	29	I	O	362	417	632	24
	29	I	CB	350	390	627	17
	29	I	CG1	342	379	619	20
	29	I	CG2	349	387	641	20
	29	I	CD1	328	377	622	12
	30	N	N	342	419	642	22
	30	N	CA	347	429	652	20
	30	N	C	344	423	666	16
	30	N	O	342	411	667	18
	30	N	CB	341	443	650	18
	30	N	CG	327	445	653	17
	30	N	OD1	320	435	657	20
	30	N	ND2	322	457	652	18
	31	A	N	345	431	676	19
	31	A	CA	342	426	690	20
	31	A	C	328	423	693	22
	31	A	O	325	415	702	23
	31	A	CB	348	436	700	19
	32	L	N	318	429	686	23
	32	L	CA	304	427	688	23
	32	L	C	298	415	681	23
	32	L	O	288	410	685	26
	32	L	CB	296	440	683	20
	32	L	CG	301	453	689	23
	32	L	CD1	294	465	683	21
	32	L	CD2	298	453	704	29
	33	S	N	305	411	670	23
	33	S	CA	301	399	662	22
	33	S	C	295	387	669	24
	33	S	O	284	383	667	24
	33	S	CB	312	395	653	18
	33	S	OG	316	406	645	17
	34	N	N	303	381	678	26
	34	N	CA	299	369	685	25
	34	N	C	287	369	695	23
	34	N	O	281	359	698	22
	34	N	CB	312	362	692	29
	34	N	CG	322	357	682	35
	34	N	OD1	318	351	672	37
	34	N	ND2	334	358	685	40
	35	S	N	284	381	700	22
	35	S	CA	272	382	708	25
	35	S	C	259	380	700	27
	35	S	O	249	377	705	28
	35	S	CB	271	396	715	23
	35	S	OG	270	407	706	30
	36	L	N	261	382	686	26
	36	L	CA	249	379	677	24
	36	L	C	250	366	669	24
	36	L	O	241	358	669	26
	36	L	CB	248	391	668	22
	36	L	CG	237	390	656	20
	36	L	CD1	223	389	662	22
	36	L	CD2	238	401	647	19
	37	L	N	262	364	663	23
	37	L	CA	263	352	654	25
	37	L	C	277	345	655	25
	37	L	O	287	351	654	27
	37	L	CB	261	356	640	21
	37	L	CG	258	346	629	21
	37	L	CD1	247	352	619	18
	37	L	CD2	270	344	621	22
	38	R	N	277	332	658	27
	38	R	CA	289	324	659	31
	38	R	C	294	317	647	30
	38	R	O	306	315	644	27
	38	R	CB	289	315	671	38
	38	R	CG	289	322	684	47
	38	R	CD	286	313	696	57
	38	R	NE	294	316	708	68
	38	R	CZ	296	307	717	73
	38	R	NH1	291	295	717	75
	38	R	NH2	304	311	728	75
	39	H	N	284	312	639	29
	39	H	CA	288	304	627	30
	39	H	C	291	314	615	29
	39	H	O	284	313	605	32
	39	H	CB	276	295	623	28
	39	H	CG	273	284	633	28
	39	H	ND1	263	275	632	32
	39	H	CD2	280	282	645	32
	39	H	CE1	263	267	642	33
	39	H	NE2	273	271	650	33
	40	H	N	302	321	616	26
	40	H	CA	306	331	606	29
	40	H	C	307	326	591	29
	40	H	O	305	334	582	27
	40	H	CB	320	337	610	28
	40	H	CG	320	342	624	33
	40	H	ND1	332	344	632	31
	40	H	CD2	310	346	633	33
	40	H	CE1	329	348	644	32
	40	H	NE2	316	349	645	32
	41	N	N	311	313	589	29
	41	N	CA	312	308	576	33
	41	N	C	299	305	569	34
	41	N	O	299	301	557	37
	41	N	CB	320	295	577	38
	41	N	CG	335	297	581	45
	41	N	OD1	340	308	581	47
	41	N	ND2	342	286	584	48
	42	M	N	288	308	575	35
	42	M	CA	275	307	569	33
	42	M	C	271	320	561	33
	42	M	O	263	319	552	33
	42	M	CB	265	304	579	38
	42	M	CG	267	292	588	41
	42	M	SD	262	275	579	57
	42	M	CE	242	278	576	48
	43	V	N	278	331	565	28
	43	V	CA	275	344	560	26
	43	V	C	285	349	549	26
	43	V	O	297	348	551	28
	43	V	CB	274	354	571	20
	43	V	CG1	271	368	565	16
	43	V	CG2	262	351	580	20
	44	Y	N	280	354	538	25
	44	Y	CA	288	359	527	24
	44	Y	C	281	370	520	23
	44	Y	O	269	372	520	21
	44	Y	CB	292	347	518	22
	44	Y	CG	280	343	509	25
	44	Y	CD1	271	334	514	26
	44	Y	CD2	278	/348	496	25
	44	Y	CE1	260	330	507	24
	44	Y	CE2	267	344	489	22
	44	Y	CZ	258	335	494	25
	44	Y	OH	246	331	487	27
	45	A	N	289	378	513	21
	45	A	CA	284	389	504	23
	45	A	C	287	384	490	27
	45	A	O	297	377	487	30
	45	A	CB	290	402	507	16
	46	T	N	277	387	481	24
	46	T	CA	280	383	467	21
	46	T	C	289	394	462	22
	46	T	O	289	405	466	24
	46	T	CB	267	384	458	15
	46	T	OG1	261	397	460	17
	46	T	CG2	258	373	462	17
	47	T	N	297	390	452	26
	47	T	CA	307	400	446	26
	47	T	C	308	398	431	25
	47	T	O	303	388	425	23
	47	T	CB	321	396	453	25
	47	T	OG1	330	407	452	33
	47	T	CG2	327	384	446	22
	48	S	N	314	408	424	26
	48	S	CA	315	407	409	26
	48	S	C	322	395	404	29
	48	S	O	320	391	393	31
	48	S	CB	322	420	404	24
	48	S	OG	336	419	407	26
	49	R	N	329	388	413	29
	49	R	CA	336	376	410	27
	49	R	C	327	365	405	28
	49	R	O	332	355	399	28
	49	R	CB	345	371	421	32
	49	R	CG	357	380	425	35
	49	R	CD	367	374	434	42
	49	R	NE	363	374	448	52
	49	R	CZ	364	385	456	54
	49	R	NH1	369	396	451	55
	49	R	NH2	361	384	469	55
	50	S	N	314	366	407	26
	50	S	CA	304	356	402	26
	50	S	C	295	362	392	24
	50	S	O	285	356	388	22
	50	S	CB	296	350	414	26
	50	S	OG	287	360	419	29
	51	A	N	298	374	386	25
	51	A	CA	290	381	376	26
	51	A	C	288	372	364	28
	51	A	O	277	372	357	27
	51	A	CB	296	394	373	18
	52	G	N	299	364	360	30
	52	G	CA	299	355	349	27
	52	G	C	287	345	350	29
	52	G	O	280	343	340	29
	53	L	N	286	339	362	29
	53	L	CA	276	329	364	30
	53	L	C	262	335	363	29
	53	L	O	253	329	358	30
	53	L	CB	278	324	378	32
	53	L	CG	287	312	380	34
	53	L	CD1	290	310	394	34
	53	L	CD2	281	300	373	35
	54	R	N	260	348	368	27
	54	R	CA	248	355	367	27
	54	R	C	244	357	352	26
	54	R	O	233	354	348	23
	54	R	CB	248	368	375	26
	54	R	CG	235	376	374	26
	54	R	CD	223	369	379	28
	54	R	NE	223	364	393	34
	54	R	CZ	214	357	398	35
	54	R	NH1	204	353	391	35
	54	R	NH2	215	353	411	31
	55	Q	N	254	362	345	28
	55	Q	CA	253	365	331	29
	55	Q	C	247	353	324	29
	55	Q	O	238	354	315	29
	55	Q	CB	266	369	324	24
	55	Q	CG	271	383	326	25
	55	Q	CD	285	386	321	30
	55	Q	OE1	287	394	312	30
	55	Q	NE2	294	379	327	35
	56	K	N	251	341	327	29
	56	K	CA	247	329	321	31
	56	K	C	232	325	325	34
	56	K	O	225	320	316	37
	56	K	CB	256	317	325	32
	56	K	CG	270	319	320	37
	56	K	CD	279	307	324	41
	56	K	CE	293	309	317	45
	56	K	NZ	291	309	302	44
	57	K	N	228	328	337	35
	57	K	CA	214	325	341	33
	57	K	C	204	335	334	28
	57	K	O	194	331	329	33
	57	K	CB	212	326	356	34
	57	K	CG	221	316	364	44
	57	K	CD	217	316	379	49
	57	K	CE	227	307	387	49
	57	K	NZ	228	294	381	54
	58	V	N	207	348	334	26
	58	V	CA	199	358	328	24
	58	V	C	199	359	313	23
	58	V	O	190	366	307	22
	58	V	CB	202	372	334	23
	58	V	CG1	202	372	349	23
	58	V	CG2	216	377	330	22
	59	T	N	207	352	306	25
	59	T	CA	208	353	291	24
	59	T	C	201	341	284	24
	59	T	O	206	330	285	24
	59	T	CB	223	353	286	23
	59	T	OG1	229	364	293	23
	59	T	CG2	223	356	271	22
	60	F	N	190	344	278	24
	60	F	CA	182	334	271	25
	60	F	C	173	341	260	23
	60	F	O	172	353	260	23
	60	F	CB	174	325	280	28
	60	F	CG	165	333	291	32
	60	F	CD1	152	337	287	31
	60	F	CD2	170	335	303	31
	60	F	CE1	144	344	297	28
	60	F	CE2	162	342	313	34
	60	F	CZ	149	346	310	35
	61	D	N	168	332	251	26
	61	D	CA	159	337	240	29
	61	D	C	145	336	245	27
	61	D	O	141	326	251	29
	61	D	CB	162	328	228	34
	61	D	CG	154	332	216	41
	61	D	OD1	155	344	211	44
	61	D	OD2	146	324	210	45
	62	R	N	137	346	242	26
	62	R	CA	123	345	246	25
	62	R	C	113	346	235	25
	62	R	O	115	352	224	23
	62	R	CB	119	355	258	23
	62	R	CG	125	368	257	26
	62	R	CD	139	369	260	21
	62	R	NE	142	381	268	25
	62	R	CZ	141	393	263	23
	62	R	NH1	139	395	250	31
	62	R	NH2	141	404	271	29
	63	L	N	102	338	237	27
	63	L	CA	91	338	227	26
	63	L	C	78	341	234	23
	63	L	O	76	337	246	25
	63	L	CB	90	324	221	28
	63	L	CG	103	319	214	30
	63	L	CD1	101	304	211	33
	63	L	CD2	105	327	201	31
	64	Q	N	69	348	228	24
	64	Q	CA	56	351	233	20
	64	Q	C	45	348	223	21
	64	Q	O	45	352	212	18
	64	Q	CB	55	366	237	19
	64	Q	CG	61	369	250	22
	64	Q	CD	58	383	253	23
	64	Q	OE1	60	393	245	25
	64	Q	NE2	53	386	266	24
	65	V	N	34	341	228	22
	65	V	CA	23	338	220	23
	65	V	C	11	345	228	22
	65	V	O	7	341	239	23
	65	V	CB	21	322	220	23
	65	V	CG1	8	319	214	24
	65	V	CG2	33	316	212	23
	66	L	N	7	356	222	19
	66	L	CA	−3	364	227	20
	66	L	C	−17	361	223	20
	66	L	O	−20	362	211	21
	66	L	CB	0	379	225	18
	66	L	CG	11	385	234	17
	66	L	CD1	20	375	240	18
	66	L	CD2	18	396	228	10
	67	D	N	−25	357	232	19
	67	D	CA	−39	353	228	20
	67	D	C	−50	364	232	17
	67	D	O	−47	375	236	15
	67	D	CB	−43	339	234	20
	67	D	CG	−44	339	249	20
	67	D	OD1	−41	349	256	18
	67	D	OD2	−47	328	255	28
	68	D	N	−63	359	230	19
	68	D	CA	−74	368	233	20
	68	D	C	−76	372	247	17
	68	D	O	−79	384	250	17
	68	D	CB	−87	362	228	23
	68	D	CG	−88	364	213	22
	68	D	OD1	−91	375	208	27
	68	D	OD2	−86	354	205	21
	69	H	N	−73	363	257	17
	69	H	CA	−74	366	271	19
	69	H	C	−63	377	274	20
	69	H	O	−66	387	282	20
	69	H	CB	−71	354	280	20
	69	H	CG	−83	344	280	21
	69	H	ND1	−81	331	279	20
	69	H	CD2	−96	347	282	19
	69	H	CE1	−93	325	280	21
	69	H	NE2	−102	334	282	22
	70	Y	N	−52	377	268	19
	70	Y	CA	−41	387	270	16
	70	Y	C	−46	400	265	17
	70	Y	O	−45	410	273	19
	70	Y	CB	−28	382	263	18
	70	Y	CG	−17	392	263	19
	70	Y	CD1	−16	403	254	20
	70	Y	CD2	−7	392	273	18
	70	Y	CE1	−5	412	255	19
	70	Y	CE2	3	401	274	17
	70	Y	CZ	3	411	265	17
	70	Y	OH	13	421	266	19
	71	R	N	−51	401	253	18
	71	R	CA	−57	414	248	19
	71	R	C	−69	419	255	16
	71	R	O	−71	431	256	16
	71	R	CB	−59	414	232	22
	71	R	CG	−47	413	224	21
	71	R	CD	−50	412	209	18
	71	R	NE	−58	400	206	17
	71	R	CZ	−52	388	204	18
	71	R	NH1	−39	386	204	20
	71	R	NH2	−60	377	202	19
	72	D	N	−78	410	260	18
	72	D	CA	−90	414	267	18
	72	D	C	−86	421	280	20
	72	D	O	−92	431	284	18
	72	D	CB	−98	401	271	19
	72	D	CG	−106	396	259	21
	72	D	OD1	−108	403	249	23
	72	D	OD2	−111	384	260	24
	73	V	N	−77	415	288	18
	73	V	CA	−73	420	301	17
	73	V	C	−66	434	298	17
	73	V	O	−69	444	305	14
	73	V	CB	−63	411	308	17
	73	V	CG1	−57	417	320	15
	73	V	CG2	−70	398	313	15
	74	L	N	−57	435	288	14
	74	L	CA	−50	447	285	14
	74	L	C	−60	458	282	15
	74	L	O	−58	470	286	15
	74	L	CB	−40	446	273	16
	74	L	CG	−33	458	268	16
	74	L	CD1	−25	465	279	13
	74	L	CD2	−23	454	257	17
	75	K	N	−71	455	274	17
	75	K	CA	−81	465	271	18
	75	K	C	−88	471	283	13
	75	K	O	−90	482	284	17
	75	K	CB	−91	460	261	19
	75	K	CG	−99	472	255	20
	75	K	CD	−110	467	245	22
	75	K	CE	−116	479	238	27
	75	K	NZ	−126	475	229	30
	76	E	N	−90	462	293	16
	76	E	CA	−96	466	305	20
	76	E	C	−87	475	313	17
	76	E	O	−91	485	319	19
	76	E	CB	−100	454	314	22
	76	E	CG	−110	445	307	30
	76	E	CD	−112	432	314	32
	76	E	OE1	−108	431	326	35
	76	E	OE2	−116	422	307	35
	77	M	N	−74	472	313	16
	77	M	CA	−64	480	321	16
	77	M	C	−63	494	315	16
	77	M	O	−63	503	323	15
	77	M	CB	−51	473	321	17
	77	M	CG	−50	461	330	18
	77	M	SD	−34	449	327	20
	77	M	CE	−19	461	335	20
	78	K	N	−62	495	302	17
	78	K	CA	−61	508	296	16
	78	K	C	−74	516	298	18
	78	K	O	−72	529	300	17
	78	K	CB	−59	506	281	17
	78	K	CG	−46	500	277	16
	78	K	CD	−43	503	262	23
	78	K	CE	−33	494	256	30
	78	K	NZ	−32	497	242	33
	79	A	N	−86	510	299	20
	79	A	CA	−98	518	302	19
	79	A	C	−97	525	316	17
	79	A	O	−101	537	317	16
	79	A	CB	−110	509	301	14
	80	K	N	−91	518	325	18
	80	K	CA	−88	523	339	18
	80	K	C	−77	534	338	18
	80	K	O	−78	545	344	18
	80	K	CB	−85	512	348	19
	80	K	CG	−97	504	352	23
	80	K	CD	−92	492	360	30
	80	K	CE	−104	484	365	35
	80	K	NZ	−115	493	371	41
	81	A	N	−66	531	331	18
	81	A	CA	−55	540	330	19
	81	A	C	−59	554	324	21
	81	A	O	−54	564	326	18
	81	A	CB	−43	534	321	18
	82	S	N	−70	553	316	22
	82	S	CA	−75	565	309	22
	82	S	C	−81	575	319	21
	82	S	O	−83	587	316	21
	82	S	CB	−85	562	298	24
	82	S	OG	−79	555	288	35
	83	T	N	−85	571	331	22
	83	T	CA	−90	580	341	20
	83	T	C	−79	587	349	19
	83	T	O	−82	597	356	21
	83	T	CB	−100	573	351	23
	83	T	OG1	−92	563	359	22
	83	T	CG2	−110	565	343	22
	84	V	N	−67	583	348	18
	84	V	CA	−56	589	355	17
	84	V	C	−51	602	348	17
	84	V	O	−51	603	336	21
	84	V	CB	−43	579	355	16
	84	V	CG1	−31	586	361	12
	84	V	CG2	−47	566	362	13
	85	K	N	−48	612	357	17
	85	K	CA	−43	625	352	19
	85	K	C	−30	626	360	22
	85	K	O	−30	626	372	20
	85	K	CB	−52	637	355	21
	85	K	CG	−47	650	350	21
	85	K	CD	−57	661	350	26
	85	K	CE	−50	674	344	31
	85	K	NZ	−60	685	343	39
	86	A	N	−19	627	352	21
	86	A	CA	−6	629	359	19
	86	A	C	0	642	356	22
	86	A	O	−1	647	345	24
	86	A	CB	2	617	355	21
	87	K	N	8	647	365	21
	87	K	CA	14	660	364	24
	87	K	C	29	658	361	22
	87	K	O	35	648	365	21
	87	K	CB	13	668	376	30
	87	K	CG	0	668	383	42
	87	K	CD	−12	675	375	48
	87	K	CE	−12	690	376	53
	87	K	NZ	−2	697	367	56
	88	L	N	36	668	355	20
	88	L	CA	50	668	352	23
	88	L	C	56	674	365	24
	88	L	O	51	684	370	26
	88	L	CB	52	677	340	24
	88	L	CG	64	675	330	24
	88	L	CD1	66	661	325	20
	88	L	CD2	60	684	318	26
	89	L	N	67	668	370	22
	89	L	CA	74	674	381	23
	89	L	C	84	685	376	23
	89	L	O	90	684	366	27
	89	L	CB	82	663	389	23
	89	L	CG	78	657	402	23
	89	L	CD1	63	653	401	18
	89	L	CD2	87	646	405	20
	90	S	N	86	696	384	23
	90	S	CA	95	706	380	23
	90	S	C	110	701	383	23
	90	S	O	111	690	388	21
	90	S	CB	93	719	389	23
	90	S	OG	95	716	403	26
	91	V	N	120	708	379	25
	91	V	CA	134	704	381	26
	91	V	C	137	703	396	26
	91	V	O	142	693	401	25
	91	V	CB	144	712	374	23
	91	V	CG1	158	707	376	23
	91	V	CG2	141	713	359	28
	92	E	N	133	713	403	28
	92	E	CA	135	714	418	31
	92	E	C	128	702	425	28
	92	E	O	134	696	434	27
	92	E	CB	131	727	424	34
	92	E	CG	118	734	418	47
	92	E	CD	121	744	407	52
	92	E	OE1	127	741	396	52
	92	E	OE2	116	756	409	53
	93	E	N	116	699	421	27
	93	E	CA	109	687	427	23
	93	E	C	116	674	425	21
	93	E	O	117	666	434	21
	93	E	CB	94	687	423	25
	93	E	CG	86	699	427	32
	93	E	CD	72	698	423	37
	93	E	OE1	69	695	411	39
	93	E	OE2	63	700	431	40
	94	A	N	120	671	412	21
	94	A	CA	127	659	409	19
	94	A	C	140	658	416	17
	94	A	O	145	648	420	20
	94	A	CB	128	657	394	20
	95	C	N	147	670	417	18
	95	C	CA	160	670	424	20
	95	C	C	159	666	439	20
	95	C	O	168	659	444	21
	95	C	CB	166	684	423	15
	95	C	SG	172	689	406	25
	96	K	N	149	671	445	23
	96	K	CA	146	668	460	24
	96	K	C	143	654	462	25
	96	K	O	143	650	474	27
	96	K	CB	135	677	465	26
	96	K	CG	137	692	465	34
	96	K	CD	126	700	471	45
	96	K	CE	114	700	462	49
	96	K	NZ	106	713	464	46
	97	L	N	140	646	452	22
	97	L	CA	137	632	453	19
	97	L	C	150	623	452	16
	97	L	O	149	611	453	17
	97	L	CB	127	628	443	20
	97	L	CG	112	632	445	20
	97	L	CD1	105	629	432	17
	97	L	CD2	106	624	456	16
	98	T	N	161	629	449	22
	98	T	CA	174	622	447	21
	98	T	C	181	619	460	19
	98	T	O	183	628	468	20
	98	T	CB	183	632	437	23
	98	T	OG1	176	634	425	20
	98	T	CG2	197	626	435	18
	99	P	N	185	606	462	19
	99	P	CA	192	602	474	19
	99	P	C	205	610	475	25
	99	P	O	212	612	466	25
	99	P	CB	195	587	472	17
	99	P	CG	183	583	464	18
	99	P	CD	182	594	454	17
	100	P	N	208	614	488	27
	100	P	CA	221	622	490	29
	100	P	C	233	615	485	28
	100	P	O	243	621	481	32
	100	P	CB	221	624	505	28
	100	P	CG	207	625	508	28
	100	P	CD	201	613	500	28
	101	H	N	233	601	485	30
	101	H	CA	244	593	480	31
	101	H	C	242	586	467	30
	101	H	O	248	575	465	30
	101	H	CB	249	584	492	38
	101	H	CG	256	591	503	46
	101	H	ND1	251	593	516	46
	101	H	CD2	268	598	503	49
	101	H	CE1	259	600	523	50
	101	H	NE2	270	603	516	51
	102	S	N	234	591	459	28
	102	S	CA	231	585	446	25
	102	S	C	244	586	437	25
	102	S	O	251	596	439	25
	102	S	CB	219	593	439	23
	102	S	OG	215	587	427	22
	103	A	N	247	576	429	23
	103	A	CA	259	576	421	21
	103	A	C	260	590	413	24
	103	A	O	250	594	406	22
	103	A	CB	258	565	411	19
	104	K	N	272	596	414	23
	104	K	CA	274	609	407	24
	104	K	C	274	608	392	21
	104	K	O	276	597	386	20
	104	K	CB	288	615	411	25
	104	K	CG	300	606	407	30
	104	K	CD	313	614	408	37
	104	K	CE	325	605	404	39
	104	K	NZ	338	612	405	43
	105	S	N	272	619	385	22
	105	S	CA	271	620	371	25
	105	S	C	285	619	364	28
	105	S	O	295	623	370	28
	105	S	CB	264	633	367	24
	105	S	OG	264	635	353	23
	106	K	N	286	614	352	27
	106	K	CA	298	613	345	27
	106	K	C	302	627	340	27
	106	K	O	313	629	335	30
	106	K	CB	297	603	333	29
	106	K	CG	294	589	336	40
	106	K	CD	294	580	323	44
	106	K	CE	290	566	326	48
	106	K	NZ	293	557	315	50
	107	F	N	292	636	341	28
	107	F	CA	294	650	336	24
	107	F	C	298	661	346	26
	107	F	O	294	672	344	27
	107	F	CB	282	653	327	25
	107	F	CG	278	643	317	23
	107	F	CD1	286	643	305	24
	107	F	CD2	269	633	319	21
	107	F	CE1	283	632	296	23
	107	F	CE2	267	623	310	19
	107	F	CZ	274	623	299	24
	108	G	N	305	657	356	28
	108	G	CA	310	667	366	27
	108	G	C	301	673	377	26
	108	G	O	303	685	380	24
	109	Y	N	293	665	383	28
	109	Y	CA	284	669	394	23
	109	Y	C	278	657	400	21
	109	Y	O	278	646	393	22
	109	Y	CB	273	679	389	26
	109	Y	CG	262	673	380	27
	109	Y	CD1	251	666	386	28
	109	Y	CD2	263	674	366	25
	109	Y	CE1	241	661	378	27
	109	Y	CE2	254	668	358	25
	109	Y	CZ	243	662	364	27
	109	Y	OH	233	656	356	25
	110	G	N	274	658	412	22
	110	G	CA	268	646	419	23
	110	G	C	255	649	426	22
	110	G	O	250	660	424	23
	111	A	N	250	639	433	22
	111	A	CA	237	640	441	22
	111	A	C	236	652	450	28
	111	A	O	226	658	451	29
	111	A	CB	235	627	448	19
	112	K	N	247	656	456	34
	112	K	CA	247	667	465	35
	112	K	C	245	680	457	34
	112	K	O	239	690	462	32
	112	K	CB	259	668	474	41
	112	K	CG	261	656	484	49
	112	K	CD	248	655	493	52
	112	K	CE	249	643	502	57
	112	K	NZ	262	642	511	59
	113	D	N	251	680	445	32
	113	D	CA	250	692	436	29
	113	D	C	236	692	431	26
	113	D	O	230	703	429	26
	113	D	CB	260	690	425	31
	113	D	CG	274	690	429	33
	113	D	OD1	278	699	437	36
	113	D	OD2	282	681	425	31
	114	V	N	230	681	428	26
	114	V	CA	216	679	423	24
	114	V	C	206	684	434	24
	114	V	O	199	694	431	22
	114	V	CB	213	664	419	22
	114	V	CG1	198	663	417	19
	114	V	CG2	221	660	407	18
	115	R	N	207	678	446	22
	115	R	CA	198	682	457	25
	115	R	C	200	697	461	27
	115	R	O	190	704	465	27
	115	R	CB	200	674	469	25
	115	R	CG	198	659	467	22
	115	R	CD	200	651	480	25
	115	R	NE	193	658	491	25
	115	R	CZ	179	657	493	25
	115	R	NH1	172	649	485	29
	115	R	NH2	173	665	502	26
	116	N	N	212	703	459	29
	116	N	CA	215	717	462	31
	116	N	C	211	726	450	31
	116	N	O	212	739	452	28
	116	N	CB	230	718	464	36
	116	N	CG	234	716	479	43
	116	N	OD1	229	724	487	47
	116	N	ND2	243	707	482	44
	117	L	N	207	721	439	30
	117	L	CA	202	728	427	29
	117	L	C	213	737	421	29
	117	L	O	211	748	416	30
	117	L	CB	190	737	431	26
	117	L	CG	178	730	438	22
	117	L	CD1	167	740	441	24
	117	L	CD2	173	718	430	20
	118	S	N	226	732	421	29
	118	S	CA	237	740	416	31
	118	S	C	235	742	401	32
	118	S	O	230	733	394	32
	118	S	CB	250	733	418	33
	118	S	OG	252	722	409	36
	119	S	N	239	754	396	33
	119	S	CA	238	757	382	33
	119	S	C	243	747	372	30
	119	S	O	238	744	362	29
	119	S	CB	243	771	379	36
	119	S	OG	257	773	384	40
	120	K	N	255	741	375	31
	120	K	CA	261	731	367	31
	120	K	C	252	719	365	31
	120	K	O	249	715	354	27
	120	K	CB	275	727	373	33
	120	K	CG	282	717	364	37
	120	K	CD	296	715	369	41
	120	K	CE	304	706	360	46
	120	K	NZ	318	704	365	49
	121	A	N	246	714	376	28
	121	A	CA	237	702	376	25
	121	A	C	224	706	369	26
	121	A	O	219	698	360	27
	121	A	CB	234	697	390	21
	122	V	N	218	717	373	25
	122	V	CA	205	721	367	27
	122	V	C	206	724	352	27
	122	V	O	197	721	344	27
	122	V	CB	199	734	375	27
	122	V	CG1	189	741	367	28
	122	V	CG2	193	729	388	26
	123	N	N	217	730	348	28
	123	N	CA	219	733	334	28
	123	N	C	221	720	326	25
	123	N	O	214	719	316	25
	123	N	CB	232	742	332	30
	123	N	CG	230	756	338	38
	123	N	OD1	219	761	339	40
	123	N	ND2	241	763	341	42
	124	H	N	228	711	331	25
	124	H	CA	229	698	325	25
	124	H	C	216	690	324	27
	124	H	O	214	682	314	24
	124	H	CB	240	690	331	21
	124	H	CG	242	676	325	24
	124	H	ND1	239	664	331	23
	124	H	CD2	246	672	313	23
	124	H	CE1	241	654	323	23
	124	H	NE2	246	659	312	26
	125	I	N	209	690	335	26
	125	I	CA	196	683	335	22
	125	I	C	187	689	324	21
	125	I	O	181	681	317	20
	125	I	CB	189	685	350	24
	125	I	CG1	196	675	360	20
	125	I	CG2	174	682	349	20
	125	I	CD1	195	680	374	23
	126	H	N	187	702	323	22
	126	H	CA	179	709	313	26
	126	H	C	184	704	298	29
	126	H	O	175	703	289	28
	126	H	CB	180	724	314	28
	126	H	CG	170	730	324	36
	126	H	ND1	173	741	331	39
	126	H	CD2	158	726	327	39
	126	H	CE1	163	744	339	40
	126	H	NE2	153	734	337	40
	127	S	N	197	702	297	27
	127	S	CA	201	697	284	25
	127	S	C	197	683	281	23
	127	S	O	194	680	269	25
	127	S	CB	217	700	282	27
	127	S	OG	225	692	290	28
	128	V	N	197	675	291	20
	128	V	CA	192	661	289	18
	128	V	C	178	660	286	20
	128	V	O	174	652	277	19
	128	V	CB	194	652	302	16
	128	V	CG1	191	638	300	9
	128	V	CG2	209	654	307	19
	129	W	N	169	668	293	21
	129	W	CA	155	669	290	21
	129	W	C	152	673	276	21
	129	W	O	145	667	268	19
	129	W	CB	149	679	300	17
	129	W	CG	133	679	299	22
	129	W	CD1	126	689	294	20
	129	W	CD2	124	669	304	21
	129	W	NE1	112	686	295	19
	129	W	CE2	111	674	301	18
	129	W	CE3	126	657	310	17
	129	W	CZ2	100	667	305	20
	129	W	CZ3	114	649	314	17
	129	W	CH2	102	654	311	17
	130	K	N	159	684	272	23
	130	K	CA	158	690	258	24
	130	K	C	161	679	248	24
	130	K	O	154	677	238	23
	130	K	CB	167	702	256	27
	130	K	CG	166	709	243	34
	130	K	CD	175	721	242	40
	130	K	CE	170	733	251	49
	130	K	NZ	180	745	252	52
	131	D	N	172	672	251	23
	131	D	CA	177	661	242	22
	131	D	C	166	650	241	22
	131	D	O	165	644	231	20
	131	D	CB	190	656	246	23
	131	D	CG	196	645	237	21
	131	D	OD1	199	648	225	25
	131	D	OD2	196	633	240	21
	132	L	N	159	647	252	20
	132	L	CA	149	637	252	19
	132	L	C	137	641	243	19
	132	L	O	131	632	237	21
	132	L	CB	144	634	266	18
	132	L	CG	152	625	276	19
	132	L	CD1	144	625	289	16
	132	L	CD2	154	612	270	18
	133	L	N	134	653	243	20
	133	L	CA	123	658	234	20
	133	L	C	126	658	220	25
	133	L	O	118	656	211	26
	133	L	CB	118	672	239	16
	133	L	CG	113	674	253	17
	133	L	CD1	108	688	254	18
	133	L	CD2	102	664	257	13
	134	E	N	139	661	217	25
	134	E	CA	143	662	203	25
	134	E	C	149	650	196	25
	134	E	O	148	649	184	28
	134	E	CB	153	674	201	29
	134	E	CG	146	687	205	39
	134	E	CD	154	699	205	44
	134	E	OE1	167	698	208	48
	134	E	OE2	149	710	203	47
	135	D	N	152	639	204	26
	135	D	CA	157	627	199	22
	135	D	C	149	615	205	23
	135	D	O	149	614	217	23
	135	D	CB	172	626	203	24
	135	D	CG	180	614	197	23
	135	D	OD1	173	603	194	21
	135	D	OD2	192	615	195	26
	136	T	N	143	607	197	21
	136	T	CA	134	596	201	20
	136	T	C	141	583	197	17
	136	T	O	135	572	198	17
	136	T	CB	120	598	196	22
	136	T	OG1	112	606	205	26
	136	T	CG2	112	585	193	26
	137	V	N	153	583	192	19
	137	V	CA	159	571	187	19
	137	V	C	172	566	193	17
	137	V	O	173	554	195	20
	137	V	CB	160	571	171	20
	137	V	CG1	147	574	164	22
	137	V	CG2	170	581	167	21
	138	T	N	181	575	196	18
	138	T	CA	194	571	201	19
	138	T	C	195	563	214	20
	138	T	O	191	569	225	21
	138	T	CB	204	583	202	18
	138	T	OG1	201	592	191	17
	138	T	CG2	219	578	201	17
	139	P	N	200	551	215	22
	139	P	CA	201	543	227	22
	139	P	C	209	551	238	21
	139	P	O	219	557	234	22
	139	P	CB	208	530	223	22
	139	P	CG	203	528	209	23
	139	P	CD	204	543	203	21
	140	I	N	204	552	250	21
	140	I	CA	211	559	261	20
	140	I	C	221	549	268	17
	140	I	O	218	537	269	19
	140	I	CB	200	565	270	19
	140	I	CG1	193	577	263	18
	140	I	CG2	206	569	284	18
	140	I	CD1	181	582	270	21
	141	D	N	232	555	272	19
	141	D	CA	242	547	279	19
	141	D	C	237	542	293	20
	141	D	O	230	549	300	21
	141	D	CB	255	555	281	22
	141	D	CG	267	547	286	27
	141	D	OD1	268	535	282	23
	141	D	OD2	275	552	294	36
	142	T	N	242	531	296	19
	142	T	CA	239	524	309	22
	142	T	C	251	518	315	25
	142	T	O	261	514	308	25
	142	T	CB	228	513	305	23
	142	T	OG1	215	518	309	30
	142	T	CG2	232	500	311	22
	143	T	N	251	518	329	24
	143	T	CA	263	511	336	22
	143	T	C	258	498	342	20
	143	T	O	247	497	347	22
	143	T	CB	267	520	348	20
	143	T	OG1	272	533	343	19
	143	T	CG2	278	513	356	20
	144	I	N	266	488	341	15
	144	I	CA	263	475	346	18
	144	I	C	272	472	358	23
	144	I	O	284	473	357	21
	144	I	CB	263	463	335	18
	144	I	CG1	257	451	341	16
	144	I	CG2	277	461	330	21
	144	I	CD1	254	440	331	15
	145	M	N	266	468	369	22
	145	M	CA	274	465	381	24
	145	M	C	269	452	388	22
	145	M	O	257	448	385	20
	145	M	CB	271	476	392	26
	145	M	CG	276	490	389	33
	145	M	SD	297	491	389	45
	145	M	CE	299	510	397	45
	146	A	N	278	446	395	21
	146	A	CA	274	434	402	22
	146	A	C	271	439	416	25
	146	A	O	278	448	422	24
	146	A	CB	286	424	403	22
	147	K	N	259	435	422	27
	147	K	CA	255	440	435	27
	147	K	C	262	431	446	21
	147	K	O	263	419	444	21
	147	K	CB	240	439	437	30
	147	K	CG	232	448	428	34
	147	K	CD	217	445	431	43
	147	K	CE	208	452	420	45
	147	K	NZ	193	448	422	44
	148	N	N	266	438	457	25
	148	N	CA	272	431	468	26
	148	N	C	260	429	478	23
	148	N	O	257	439	485	26
	148	N	CB	282	439	475	29
	148	N	CG	293	443	466	30
	148	N	OD1	296	455	465	33
	148	N	ND2	300	434	459	28
	149	E	N	255	417	480	26
	149	E	CA	244	415	489	28
	149	E	C	247	403	498	26
	149	E	O	254	394	494	26
	149	E	CB	231	413	482	28
	149	E	CG	226	424	474	30
	149	E	CD	213	422	467	34
	149	E	OE1	212	412	459	32
	149	E	OE2	204	430	468	39
	150	V	N	243	404	511	24
	150	V	CA	246	394	521	21
	150	V	C	236	383	522	20
	150	V	O	224	386	522	23
	150	V	CB	249	400	535	20
	150	V	CG1	251	390	546	21
	150	V	CG2	260	411	535	16
	151	F	N	240	370	523	18
	151	F	CA	231	359	524	20
	151	F	C	237	349	533	24
	151	F	O	249	350	537	24
	151	F	CB	228	352	510	24
	151	F	CG	221	361	500	23
	151	F	CD1	208	363	500	24
	151	F	CD2	229	368	491	25
	151	F	CE1	202	371	490	25
	151	F	CE2	224	376	481	25
	151	F	CZ	210	378	481	23
	152	C	N	229	339	537	25
	152	C	CA	233	327	544	28
	152	C	C	235	316	534	31
	152	C	O	226	315	525	33
	152	C	CB	223	324	555	26
	152	C	SG	227	308	564	28
	153	V	N	245	308	535	33
	153	V	CA	248	297	526	39
	153	V	C	236	287	525	43
	153	V	O	229	284	535	45
	153	V	CB	261	290	529	40
	153	V	CG1	263	279	519	45
	153	V	CG2	272	300	529	39
	154	Q	N	234	282	513	49
	154	Q	CA	224	272	509	51
	154	Q	C	210	277	511	53
	154	Q	O	205	284	501	57
	154	Q	CB	225	259	518	54
	154	Q	CG	239	252	516	60
	154	Q	CD	241	241	526	63
	154	Q	OE1	241	243	538	63
	154	Q	NE2	241	228	521	66
	160	R	N	262	288	470	41
	160	R	CA	261	302	472	40
	160	R	C	255	309	459	40
	160	R	O	258	304	448	41
	160	R	CB	274	308	476	39
	160	R	CG	281	300	486	42
	160	R	CD	291	308	495	48
	160	R	NE	298	318	487	49
	160	R	CZ	309	325	491	51
	160	R	NH1	314	323	503	52
	160	R	NH2	314	334	483	55
	161	K	N	247	319	460	37
	161	K	CA	241	327	449	37
	161	K	C	251	336	442	34
	161	K	O	259	343	448	35
	161	K	CB	230	336	454	36
	161	K	CG	217	329	460	39
	161	K	CD	208	340	465	41
	161	K	CE	194	334	468	44
	161	K	NZ	193	324	479	47
	162	P	N	249	337	428	33
	162	P	CA	258	346	421	29
	162	P	C	253	360	423	28
	162	P	O	241	362	426	27
	162	P	CB	256	342	406	29
	162	P	CG	250	328	407	29
	162	P	CD	241	329	419	31
	163	A	N	261	370	422	23
	163	A	CA	257	384	424	21
	163	A	C	245	387	415	25
	163	A	O	244	381	404	24
	163	A	CB	269	393	421	18
	164	R	N	236	397	419	24
	164	R	CA	226	401	410	26
	164	R	C	231	413	403	27
	164	R	O	240	420	408	27
	164	R	CB	213	405	418	30
	164	R	CG	205	393	423	38
	164	R	CD	191	397	426	44
	164	R	NE	191	408	436	52
	164	R	CZ	184	420	434	58
	164	R	NH1	176	422	424	65
	164	R	NH2	184	429	444	59
	165	L	N	226	416	391	26
	165	L	CA	231	427	383	27
	165	L	C	222	439	383	25
	165	L	O	210	438	383	29
	165	L	CB	234	422	369	30
	165	L	CG	247	415	365	30
	165	L	CD1	254	408	376	25
	165	L	CD2	244	405	353	29
	166	I	N	228	451	384	20
	166	I	CA	221	464	384	22
	166	I	C	225	471	371	23
	166	I	O	237	472	368	21
	166	I	CB	223	472	397	23
	166	I	CG1	216	486	396	25
	166	I	CG2	238	475	398	25
	166	I	CD1	201	485	401	25
	167	V	N	215	476	364	20
	167	V	CA	217	484	352	17
	167	V	C	211	497	354	16
	167	V	O	199	498	356	17
	167	V	CB	211	476	340	14
	167	V	CG1	211	485	327	15
	167	V	CG2	218	463	338	15
	168	F	N	218	508	353	12
	168	F	CA	213	521	355	16
	168	F	C	218	533	346	19
	168	F	O	230	532	342	21
	168	F	CB	214	526	370	15
	168	F	CG	229	526	375	16
	168	F	CD1	236	514	378	15
	168	F	CD2	236	538	376	16
	168	F	CE1	249	514	382	14
	168	F	CE2	249	538	380	15
	168	F	CZ	256	526	383	9
	169	P	N	210	543	343	19
	169	P	CA	214	554	334	19
	169	P	C	221	564	343	22
	169	P	O	221	564	355	25
	169	P	CB	201	559	329	16
	169	P	CG	192	556	340	17
	169	P	CD	195	542	344	18
	170	D	N	227	574	337	19
	170	D	CA	234	585	344	21
	170	D	C	225	593	352	24
	170	D	O	213	594	350	27
	170	D	CB	241	594	334	21
	170	D	CG	250	604	340	19
	170	D	OD1	261	599	345	22
	170	D	OD2	247	616	341	17
	171	L	N	230	600	362	22
	171	L	CA	223	609	371	23
	171	L	C	214	618	364	23
	171	L	O	202	619	368	21
	171	L	CB	233	616	381	19
	171	L	CG	228	626	391	23
	171	L	CD1	217	620	399	23
	171	L	CD2	240	631	399	21
	172	G	N	219	626	354	23
	172	G	CA	210	635	347	23
	172	G	C	198	629	341	20
	172	G	O	187	636	340	20
	173	V	N	199	617	336	19
	173	V	CA	188	609	330	19
	173	V	C	178	605	341	20
	173	V	O	166	605	339	16
	173	V	CB	194	597	323	17
	173	V	CG1	182	587	318	12
	173	V	CG2	202	601	310	14
	174	R	N	184	601	352	18
	174	R	CA	176	597	364	18
	174	R	C	167	608	369	18
	174	R	O	155	605	372	19
	174	R	CB	184	592	375	18
	174	R	CG	190	578	373	21
	174	R	CD	194	572	386	23
	174	R	NE	208	569	386	33
	174	R	CZ	217	577	392	29
	174	R	NH1	213	588	399	39
	174	R	NH2	230	575	391	36
	175	V	N	172	620	369	16
	175	V	CA	164	632	374	17
	175	V	C	153	634	363	21
	175	V	O	141	638	367	18
	175	V	CB	172	644	375	15
	175	V	CG1	164	656	379	15
	175	V	CG2	182	642	387	16
	176	C	N	156	632	351	20
	176	C	CA	146	634	340	20
	176	C	C	135	623	340	17
	176	C	O	123	627	337	16
	176	C	CB	153	634	326	16
	176	C	SG	162	649	322	18
	177	E	N	138	611	344	17
	177	E	CA	128	600	345	18
	177	E	C	118	605	356	19
	177	E	O	106	603	354	16
	177	E	CB	134	587	350	14
	177	E	CG	142	580	340	20
	177	E	CD	146	566	345	22
	177	E	OE1	138	557	345	20
	177	E	OE2	157	565	350	28
	178	K	N	123	611	367	20
	178	K	CA	114	616	378	20
	178	K	C	104	626	373	21
	178	K	O	92	625	375	22
	178	K	CB	123	622	389	18
	178	K	CG	131	612	397	20
	178	K	CD	140	619	407	20
	178	K	CE	147	610	417	16
	178	K	NZ	155	600	410	21
	179	M	N	109	637	367	21
	179	M	CA	101	647	361	25
	179	M	C	90	642	352	24
	179	M	O	78	646	353	23
	179	M	CB	109	657	353	27
	179	M	CG	118	665	362	33
	179	M	SD	131	677	351	38
	179	M	CE	147	664	351	35
	180	A	N	93	633	343	21
	180	A	CA	84	627	333	22
	180	A	C	74	616	339	23
	180	A	O	63	616	335	25
	180	A	CB	91	621	321	18
	181	L	N	79	607	348	21
	181	L	CA	71	596	352	18
	181	L	C	68	594	367	17
	181	L	O	61	585	371	20
	181	L	CB	77	583	346	18
	181	L	CG	74	581	331	20
	181	L	CD1	86	574	325	14
	181	L	CD2	61	573	329	16
	182	Y	N	74	602	376	19
	182	Y	CA	71	600	390	20
	182	Y	C	57	600	394	22
	182	Y	O	52	590	401	20
	182	Y	CB	79	611	399	22
	182	Y	CG	78	608	414	21
	182	Y	CD1	86	598	419	20
	182	Y	CD2	70	615	422	20
	182	Y	CE1	85	594	433	22
	182	Y	CE2	69	612	436	23
	182	Y	CZ	76	602	441	23
	182	Y	OH	76	599	454	25
	183	D	N	49	609	390	23
	183	D	CA	35	610	393	23
	183	D	C	27	598	387	22
	183	D	O	19	592	394	16
	183	D	CB	29	623	388	26
	183	D	CG	16	626	396	25
	183	D	OD1	14	621	407	27
	183	D	OD2	8	635	390	27
	184	V	N	31	594	375	22
	184	V	CA	25	582	369	20
	184	V	C	28	569	376	19
	184	V	O	19	562	379	16
	184	V	CB	29	581	354	16
	184	V	CG1	26	567	349	15
	184	V	CG2	21	591	346	19
	185	V	N	41	566	379	16
	185	V	CA	44	554	386	15
	185	V	C	39	553	400	16
	185	V	O	37	543	406	19
	185	V	CB	60	551	386	15
	185	V	CG1	66	551	371	12
	185	V	CG2	67	561	394	17
	186	S	N	36	565	406	18
	186	S	CA	30	566	419	19
	186	S	C	15	564	419	23
	186	S	O	9	558	429	25
	186	S	CB	33	579	425	16
	186	S	OG	47	582	426	18
	187	T	N	8	569	409	23
	187	T	CA	−5	569	408	23
	187	T	C	−13	558	400	23
	187	T	O	−22	552	404	21
	187	T	CB	−10	583	404	25
	187	T	OG1	−4	593	412	28
	187	T	CG2	−26	584	406	32
	188	L	N	−7	556	388	22
	188	L	CA	−13	547	379	21
	188	L	C	−15	532	383	20
	188	L	O	−26	526	380	20
	188	L	CB	−6	547	365	24
	188	L	CG	−10	539	352	23
	188	L	CD1	−4	545	340	25
	188	L	CD2	−6	525	353	27
	189	P	N	−6	526	390	20
	189	P	CA	−8	512	394	18
	189	P	C	−20	509	403	18
	189	P	O	−27	499	401	19
	189	P	CB	4	509	402	19
	189	P	CG	14	519	397	18
	189	P	CD	6	531	396	17
	190	Q	N	−23	518	413	19
	190	Q	CA	−35	515	421	21
	190	Q	C	−48	517	413	21
	190	Q	O	−58	510	415	20
	190	Q	CB	−35	523	434	22
	190	Q	CG	−46	520	444	30
	190	Q	CD	−59	526	441	31
	190	Q	OE1	−60	538	437	30
	190	Q	NE2	−70	518	443	31
	191	V	N	−48	527	404	19
	191	V	CA	−60	530	396	21
	191	V	C	−63	518	387	24
	191	V	O	−75	514	386	25
	191	V	CB	−58	543	388	16
	191	V	CG1	−70	545	378	17
	191	V	CG2	−58	555	398	16
	192	V	N	−53	512	381	20
	192	V	CA	−54	501	371	19
	192	V	C	−58	488	377	24
	192	V	O	−65	480	372	19
	192	V	CB	−41	500	362	19
	192	V	CG1	−42	487	354	17
	192	V	CG2	−40	512	353	19
	193	M	N	−52	485	389	25
	193	M	CA	−53	472	395	25
	193	M	C	−62	471	408	22
	193	M	O	−64	461	414	21
	193	M	CB	−39	466	398	26
	193	M	CG	−29	470	387	32
	193	M	SD	−11	462	389	33
	193	M	CE	−17	449	404	19
	194	G	N	−66	483	413	21
	194	G	CA	−73	484	425	23
	194	G	C	−66	478	437	27
	194	G	O	−54	480	439	28
	195	S	N	−74	470	445	25
	195	S	CA	−69	463	457	23
	195	S	C	−58	453	454	21
	195	S	O	−51	448	464	23
	195	S	CB	−80	456	464	24
	195	S	OG	−87	447	456	29
	196	S	N	−55	449	442	21
	196	S	CA	−45	439	438	22
	196	S	C	−31	445	438	20
	196	S	O	−21	438	438	21
	196	S	CB	−48	434	424	19
	196	S	OG	−59	425	425	26
	197	Y	N	−30	459	439	19
	197	Y	CA	−17	465	439	19
	197	Y	C	−11	464	453	19
	197	Y	O	−15	471	462	21
	197	Y	CB	−18	480	435	14
	197	Y	CG	−4	486	434	13
	197	Y	CD1	5	480	427	15
	197	Y	CD2	−2	499	440	14
	197	Y	CE1	18	487	426	14
	197	Y	CE2	9	505	439	18
	197	Y	CZ	19	499	431	15
	197	Y	OH	31	506	430	16
	198	G	N	−1	456	455	21
	198	G	CA	4	454	468	21
	198	G	C	11	465	475	19
	198	G	O	10	467	487	20
	199	F	N	18	474	468	19
	199	F	CA	25	485	474	18
	199	F	C	16	496	481	21
	199	F	O	21	506	486	19
	199	F	CB	35	492	464	19
	199	F	CG	46	482	460	16
	199	F	CD1	55	477	469	19
	199	F	CD2	47	478	446	18
	199	F	CE1	66	469	465	17
	199	F	CE2	58	470	442	16
	199	F	CZ	67	465	451	17
	200	Q	N	3	495	480	20
	200	Q	CA	−5	505	486	20
	200	Q	C	−7	502	501	20
	200	Q	O	−12	510	509	21
	200	Q	CB	−18	507	479	20
	200	Q	CG	−28	495	481	21
	200	Q	CD	−40	495	473	20
	200	Q	OE1	−49	504	474	18
	200	Q	NE2	−42	486	464	17
	201	Y	N	−3	490	505	21
	201	Y	CA	−5	485	518	19
	201	Y	C	6	485	527	23
	201	Y	O	17	482	523	22
	201	Y	CB	−10	470	518	17
	201	Y	CG	−22	467	509	16
	201	Y	CD1	−34	475	511	18
	201	Y	CD2	−22	457	500	18
	201	Y	CE1	−45	472	504	21
	201	Y	CE2	−34	454	492	22
	201	Y	CZ	−45	462	494	24
	201	Y	OH	−57	459	487	21
	202	S	N	4	487	540	25
	202	S	CA	14	487	550	21
	202	S	C	14	472	554	18
	202	S	O	4	465	550	20
	202	S	CB	10	495	563	23
	202	S	OG	0	489	570	23
	203	P	N	24	466	560	20
	203	P	CA	23	452	563	20
	203	P	C	10	447	570	19
	203	P	O	5	436	567	21
	203	P	CB	36	450	572	19
	203	P	CG	45	460	567	17
	203	P	CD	36	472	566	18
	204	G	N	4	455	579	22
	204	G	CA	−7	452	586	21
	204	G	C	−19	452	576	23
	204	G	O	−27	443	577	25
	205	Q	N	−19	462	567	23
	205	Q	CA	−30	463	557	22
	205	Q	C	−29	452	547	24
	205	Q	O	−39	448	541	27
	205	Q	CB	−29	476	551	20
	205	Q	CG	−33	488	560	22
	205	Q	CD	−30	501	554	24
	205	Q	OE1	−20	503	547	27
	205	Q	NE2	−38	511	557	23
	206	R	N	−17	447	545	24
	206	R	CA	−15	436	535	21
	206	R	C	−20	423	541	21
	206	R	O	−26	415	534	19
	206	R	CB	0	434	532	21
	206	R	CG	3	422	525	20
	206	R	CD	18	420	523	25
	206	R	NE	21	417	510	34
	206	R	CZ	21	405	505	32
	206	R	NH1	19	394	513	41
	206	R	NH2	22	403	492	31
	207	V	N	−18	421	554	23
	207	V	CA	−23	409	561	23
	207	V	C	−38	410	562	20
	207	V	O	−45	400	560	20
	207	V	CB	−17	409	576	24
	207	V	CG1	−23	397	583	24
	207	V	CG2	−2	408	576	22
	208	E	N	−43	421	564	19
	208	E	CA	−58	423	565	23
	208	E	C	−64	420	552	27
	208	E	O	−74	413	551	28
	208	E	CB	−60	438	569	23
	208	E	CG	−75	442	569	30
	208	E	CD	−77	456	574	37
	208	E	OE1	−72	465	568	40
	208	E	OE2	−84	457	585	43
	209	F	N	−58	425	541	26
	209	F	CA	−63	422	528	24
	209	F	C	−63	407	524	24
	209	F	O	−73	401	519	25
	209	F	CB	−55	430	517	28
	209	F	CG	−59	427	503	32
	209	F	CD1	−71	432	498	31
	209	F	CD2	−52	418	495	30
	209	F	CE1	−76	428	485	34
	209	F	CE2	−56	414	482	31
	209	F	CZ	−68	419	477	33
	210	L	N	−52	400	527	22
	210	L	CA	−51	386	524	21
	210	L	C	−61	377	532	25
	210	L	O	−67	368	527	25
	210	L	CB	−37	381	527	22
	210	L	CG	−26	384	517	21
	210	L	CD1	−12	383	524	20
	210	L	CD2	−27	376	505	18
	211	V	N	−62	381	545	27
	211	V	CA	−72	374	554	26
	211	V	C	−86	376	550	23
	211	V	O	−94	366	548	21
	211	V	CB	−70	379	569	28
	211	V	CG1	−82	375	578	25
	211	V	CG2	−57	375	575	28
	212	N	N	−90	388	547	24
	212	N	CA	−104	391	542	27
	212	N	C	−107	384	529	30
	212	N	O	−117	378	527	34
	212	N	CB	−106	406	541	23
	212	N	CG	−108	412	555	26
	212	N	CD1	−112	405	565	29
	212	N	ND2	−106	425	556	24
	213	T	N	−97	384	520	25
	213	T	CA	−99	377	507	24
	213	T	C	−100	362	509	23
	213	T	O	−109	356	503	28
	213	T	CB	−86	379	497	22
	213	T	OG1	−85	393	495	19
	213	T	CG2	−88	372	485	22
	214	W	N	−92	357	518	22
	214	W	CA	−93	342	521	25
	214	W	C	−106	339	526	30
	214	W	O	−112	328	523	31
	214	W	CB	−82	339	531	21
	214	W	CG	−80	324	533	22
	214	W	CD1	−85	316	542	23
	214	W	CD2	−71	316	524	24
	214	W	NE1	−80	303	541	23
	214	W	CE2	−72	303	530	24
	214	W	CE3	−64	318	513	20
	214	W	CZ2	−65	292	524	23
	214	W	CZ3	−57	307	508	15
	214	W	CH2	−57	294	513	20
	215	K	N	−112	348	534	32
	215	K	CA	−125	346	541	36
	215	K	C	−137	348	531	37
	215	K	O	−147	342	533	38
	215	K	CB	−127	356	552	33
	215	K	CG	−121	353	565	35
	215	K	CD	−125	364	575	39
	215	K	CE	−120	361	589	41
	215	K	NZ	−123	372	598	44
	216	S	N	−134	355	520	37
	216	S	CA	−145	357	510	36
	216	S	C	−147	345	501	33
	216	S	O	−157	345	494	36
	216	S	CB	−142	370	502	34
	216	S	OG	−131	368	493	34
	217	K	N	−139	335	502	31
	217	K	CA	−141	323	493	34
	217	K	C	−148	312	502	39
	217	K	O	−144	310	513	39
	217	K	CB	−127	318	488	31
	217	K	CG	−117	328	483	29
	217	K	CD	−123	336	471	24
	217	K	CE	−113	347	467	20
	217	K	NZ	−119	358	459	20
	218	K	N	−158	306	496	40
	218	K	CA	−165	295	502	42
	218	K	C	−156	284	506	43
	218	K	O	−158	277	517	45
	218	K	CB	−176	289	493	46
	218	K	CG	−184	300	486	53
	218	K	CD	−196	293	478	55
	218	K	CE	−202	302	467	57
	218	K	NZ	−194	302	454	57
	219	N	N	−146	282	498	43
	219	N	CA	−136	271	500	44
	219	N	C	−123	277	493	42
	219	N	O	−120	273	482	43
	219	N	CB	−141	258	494	48
	219	N	CG	−131	247	496	57
	219	N	OD1	−125	245	507	62
	219	N	ND2	−128	239	486	63
	220	P	N	−116	286	500	39
	220	P	CA	−103	292	495	36
	220	P	C	−92	282	492	31
	220	P	O	−90	271	498	32
	220	P	CB	−100	302	505	35
	220	P	CG	−104	296	518	37
	220	P	CD	−117	290	514	37
	221	M	N	−84	286	482	28
	221	M	CA	−72	279	478	26
	221	M	C	−63	291	473	25
	221	M	O	−68	300	468	22
	221	M	CB	−75	269	467	28
	221	M	CG	−62	262	461	32
	221	M	SD	−52	273	448	35
	221	M	CE	−56	263	430	39
	222	G	N	−50	290	477	22
	222	G	CA	−41	301	473	22
	222	G	C	−28	295	468	20
	222	G	O	−25	283	471	21
	223	F	N	−20	303	460	22
	223	F	CA	−7	299	456	21
	223	F	C	0	311	452	22
	223	F	O	−4	322	450	23
	223	F	CB	−8	289	443	22
	223	F	CG	−13	296	431	24
	223	F	CD1	−5	301	422	22
	223	F	CD2	−27	296	428	25
	223	F	CE1	−9	307	410	26
	223	F	CE2	−32	302	416	27
	223	F	CZ	−23	308	407	23
	224	S	N	13	309	453	22
	224	S	CA	22	320	450	22
	224	S	C	29	316	437	19
	224	S	O	29	304	434	19
	224	S	CB	33	322	461	18
	224	S	OG	40	310	464	19
	225	Y	N	32	325	429	20
	225	Y	CA	38	322	416	25
	225	Y	C	52	329	416	23
	225	Y	O	53	341	419	24
	225	Y	CB	30	326	404	25
	225	Y	CG	35	320	390	25
	225	Y	CD1	33	307	387	22
	225	Y	CD2	43	328	382	26
	225	Y	CE1	38	301	375	23
	225	Y	CE2	48	323	370	20
	225	Y	CZ	46	309	367	20
	225	Y	OH	51	304	355	19
	226	D	N	62	321	412	26
	226	D	CA	76	327	411	28
	226	D	C	81	325	397	24
	226	D	O	82	314	392	22
	226	D	CB	85	320	421	32
	226	D	CG	100	323	419	34
	226	D	OD1	103	335	418	37
	226	D	OD2	108	314	418	38
	227	T	N	83	336	390	23
	227	T	CA	89	336	377	25
	227	T	C	104	336	377	25
	227	T	O	110	344	384	26
	227	T	CB	84	349	369	29
	227	T	OG1	70	349	368	23
	227	T	CG2	90	349	354	22
	228	R	N	110	327	370	27
	228	R	CA	124	325	369	32
	228	R	C	131	338	362	33
	228	R	O	128	340	351	38
	228	R	CB	128	313	360	35
	228	R	CG	142	313	355	45
	228	R	CD	143	303	343	54
	228	R	NE	143	289	348	64
	228	R	CZ	133	280	344	65
	228	R	NH1	123	284	336	65
	228	R	NH2	134	268	349	64
	229	C	N	138	345	370	31
	229	C	CA	145	357	365	31
	229	C	C	135	366	357	29
	229	C	O	137	369	345	26
	229	C	CB	157	353	357	33
	229	C	SG	167	366	351	47
	230	F	N	125	371	364	25
	230	F	CA	114	380	358	23
	230	F	C	120	391	349	22
	230	F	O	115	392	338	21
	230	F	CB	105	386	369	21
	230	F	CG	93	393	363	17
	230	F	CD1	93	406	359	13
	230	F	CD2	81	386	363	21
	230	F	CE1	81	412	355	15
	230	F	CE2	69	392	358	16
	230	F	CZ	69	405	354	13
	231	D	N	130	398	354	20
	231	D	CA	136	409	346	20
	231	D	C	140	405	332	18
	231	D	O	138	412	322	17
	231	D	CB	148	415	353	22
	231	D	CG	144	426	363	23
	231	D	OD1	132	427	367	23
	231	D	OD2	153	434	367	20
	232	S	N	145	393	330	18
	232	S	CA	150	388	317	22
	232	S	C	138	382	309	24
	232	S	O	140	381	296	26
	232	S	CB	160	377	319	24
	232	S	OG	172	383	323	28
	233	T	N	127	379	315	25
	233	T	CA	115	374	307	21
	233	T	C	108	386	301	19
	233	T	O	99	384	292	18
	233	T	CB	106	365	316	21
	233	T	OG1	99	374	326	19
	233	T	CG2	113	354	323	21
	234	V	N	110	398	306	15
	234	V	CA	104	410	300	15
	234	V	C	109	414	286	19
	234	V	O	121	417	285	19
	234	V	CB	105	422	310	14
	234	V	CG1	100	435	304	13
	234	V	CG2	98	418	323	15
	235	T	N	101	413	277	18
	235	T	CA	103	415	262	17
	235	T	C	101	429	258	17
	235	T	O	95	437	265	15
	235	T	CB	95	406	254	17
	235	T	OG1	81	410	255	19
	235	T	CG2	96	391	259	14
	236	E	N	105	432	245	17
	236	E	CA	102	446	239	16
	236	E	C	87	448	238	9
	236	E	O	83	459	240	11
	236	E	CB	109	447	225	14
	236	E	CG	106	461	219	21
	236	E	CD	113	462	205	26
	236	E	OE1	125	458	204	29
	236	E	OE2	108	469	196	28
	237	N	N	80	438	235	11
	237	N	CA	65	439	234	17
	237	N	C	60	444	248	17
	237	N	O	54	454	249	17
	237	N	CB	59	425	230	16
	237	N	CG	44	425	233	23
	237	N	OD1	36	431	225	22
	237	N	ND2	40	419	244	18
	238	D	N	64	437	258	19
	238	D	CA	60	440	272	17
	238	D	C	63	455	276	16
	238	D	O	54	461	280	20
	238	D	CB	68	431	282	20
	238	D	CG	64	417	281	19
	238	D	OD1	53	414	275	21
	238	D	OD2	71	408	286	20
	239	I	N	75	459	273	16
	239	I	CA	79	473	275	14
	239	I	C	71	483	267	14
	239	I	O	67	494	272	16
	239	I	CB	94	475	274	10
	239	I	CG1	102	468	285	16
	239	I	CG2	98	490	274	8
	239	I	CD1	114	460	280	15
	240	R	N	67	480	255	19
	240	R	CA	59	489	246	19
	240	R	C	44	489	251	13
	240	R	O	38	499	251	14
	240	R	CB	60	485	232	18
	240	R	CG	73	488	225	22
	240	R	CD	73	485	210	24
	240	R	NE	86	488	204	20
	240	R	CZ	91	500	201	17
	240	R	NH1	85	511	204	17
	240	R	NH2	104	500	197	19
	241	V	N	39	477	256	15
	241	V	CA	26	476	261	14
	241	V	C	25	485	274	15
	241	V	O	16	493	276	17
	241	V	CB	22	462	264	12
	241	V	CG1	9	461	273	18
	241	V	CG2	19	454	251	11
	242	E	N	36	485	282	19
	242	E	CA	37	494	293	15
	242	E	C	36	509	289	14
	242	E	O	29	517	296	13
	242	E	CB	50	492	301	11
	242	E	CG	51	479	308	15
	242	E	CD	65	475	311	18
	242	E	OE1	74	483	311	20
	242	E	OE2	67	463	314	24
	243	E	N	42	512	279	18
	243	E	CA	42	526	275	17
	243	E	C	28	530	270	14
	243	E	O	23	541	272	14
	243	E	CB	52	529	264	16
	243	E	CG	55	544	262	20
	243	E	CD	56	548	248	25
	243	E	OE1	62	541	240	33
	243	E	OE2	51	559	244	25
	244	S	N	21	521	263	17
	244	S	CA	7	524	258	19
	244	S	C	−1	526	270	20
	244	S	O	−10	535	269	20
	244	S	CB	2	513	249	16
	244	S	OG	0	501	256	21
	245	I	N	0	519	281	21
	245	I	CA	−7	521	293	16
	245	I	C	−5	535	299	18
	245	I	O	−14	542	301	19
	245	I	CB	−5	510	303	16
	245	I	CG1	−7	496	296	13
	245	I	CG2	−13	512	316	14
	245	I	CD1	−3	484	304	18
	246	Y	N	7	538	300	19
	246	Y	CA	11	552	306	18
	246	Y	C	5	562	297	20
	246	Y	O	0	573	301	20
	246	Y	CB	26	554	306	17
	246	Y	CG	34	544	313	19
	246	Y	CD1	30	536	323	18
	246	Y	CD2	48	542	309	17
	246	Y	CE1	38	527	330	20
	246	Y	CE2	56	533	315	19
	246	Y	CZ	51	525	325	19
	246	Y	OH	59	515	331	19
	247	Q	N	5	560	283	19
	247	Q	CA	0	570	274	20
	247	Q	C	−14	572	274	21
	247	Q	O	−19	581	268	21
	247	Q	CB	5	567	260	20
	247	Q	CG	20	569	257	19
	247	Q	CD	26	583	258	19
	247	Q	OE1	18	593	260	21
	247	Q	NE2	39	585	257	22
	248	C	N	−21	563	281	22
	248	C	CA	−36	564	283	21
	248	C	C	−39	576	292	21
	248	C	O	−50	582	291	26
	248	C	CB	−42	551	288	19
	248	C	SG	−43	538	276	22
	249	C	N	−30	578	302	20
	249	C	CA	−32	589	311	19
	249	C	C	−34	603	305	22
	249	C	O	−31	604	293	26
	249	C	CB	−20	590	321	17
	249	C	SG	−17	575	330	21
	250	D	N	−40	612	312	19
	250	D	CA	−41	626	307	21
	250	D	C	−28	632	311	20
	250	D	O	−26	635	323	22
	250	D	CB	−53	632	315	25
	250	D	CG	−55	647	311	27
	250	D	OD1	−46	653	306	34
	250	D	OD2	−66	652	314	34
	251	L	N	−19	634	301	23
	251	L	CA	−6	640	303	21
	251	L	C	−3	653	294	22
	251	L	O	−9	655	284	23
	251	L	CB	4	630	300	18
	251	L	CG	3	616	306	20
	251	L	CD1	9	606	296	20
	251	L	CD2	11	616	319	22
	252	A	N	5	661	299	23
	252	A	CA	10	672	291	26
	252	A	C	17	667	279	29
	252	A	O	24	656	280	28
	252	A	CB	20	681	300	24
	253	P	N	16	673	267	31
	253	P	CA	22	668	255	29
	253	P	C	38	667	257	26
	253	P	O	44	658	251	23
	253	P	CB	19	679	245	32
	253	P	CG	5	683	249	31
	253	P	CD	7	684	264	32
	254	E	N	44	675	265	29
	254	E	CA	58	674	268	27
	254	E	C	62	662	276	27
	254	E	O	72	656	274	28
	254	E	CB	62	687	276	28
	254	E	CG	78	688	278	31
	254	E	CD	82	700	285	34
	254	E	OE1	75	705	294	41
	254	E	OE2	92	706	281	38
	255	A	N	52	657	284	24
	255	A	CA	55	645	292	22
	255	A	C	52	632	283	18
	255	A	O	59	622	284	18
	255	A	CB	45	644	304	20
	256	R	N	43	633	273	19
	256	R	CA	40	622	264	19
	256	R	C	53	620	256	17
	256	R	O	56	608	253	18
	256	R	CB	29	625	255	18
	256	R	CG	16	628	261	21
	256	R	CD	5	628	251	24
	256	R	NE	−8	629	258	26
	256	R	CZ	−14	619	263	24
	256	R	NH1	−8	607	264	23
	256	R	NH2	−26	621	269	23
	257	Q	N	59	631	252	18
	257	Q	CA	71	631	243	21
	257	Q	C	83	625	251	16
	257	Q	O	89	615	247	17
	257	Q	CB	75	645	238	19
	257	Q	CG	87	645	229	21
	257	Q	CD	85	639	215	22
	257	Q	OE1	75	632	213	23
	257	Q	NE2	94	642	206	28
	258	A	N	84	630	263	19
	258	A	CA	95	625	272	17
	258	A	C	93	610	275	17
	258	A	O	103	602	276	18
	258	A	CB	96	633	285	15
	259	I	N	81	605	277	16
	259	I	CA	78	591	280	15
	259	I	C	81	582	268	19
	259	I	O	86	571	269	19
	259	I	CB	64	589	285	18
	259	I	CG1	62	596	299	17
	259	I	CG2	61	574	287	18
	259	I	CD1	48	597	304	19
	260	K	N	77	587	256	18
	260	K	CA	79	580	244	19
	260	K	C	94	578	242	14
	260	K	O	99	567	239	14
	260	K	CB	73	587	232	22
	260	K	CG	76	582	218	23
	260	K	CD	67	589	208	27
	260	K	CE	70	585	194	37
	260	K	NZ	82	592	189	40
	261	S	N	101	589	243	16
	261	S	CA	116	590	242	17
	261	S	C	123	580	252	18
	261	S	O	131	572	247	15
	261	S	CB	120	604	243	16
	261	S	OG	134	606	240	24
	262	L	N	120	581	265	17
	262	L	CA	126	573	275	15
	262	L	C	123	558	272	14
	262	L	O	132	550	274	15
	262	L	CB	121	576	289	14
	262	L	CG	127	589	296	16
	262	L	CD1	119	593	308	14
	262	L	CD2	142	587	299	16
	263	T	N	111	555	267	14
	263	T	CA	108	542	263	14
	263	T	C	117	536	252	14
	263	T	O	122	525	253	18
	263	T	CB	93	540	259	16
	263	T	OG1	85	543	271	19
	263	T	CG2	90	525	255	12
	264	E	N	118	544	241	16
	264	E	CA	126	540	230	18
	264	E	C	141	538	233	16
	264	E	O	147	528	232	20
	264	E	CB	124	550	218	19
	264	E	CG	111	551	211	29
	264	E	CD	105	539	204	30
	264	E	OE1	113	530	200	31
	264	E	OE2	93	538	203	35
	265	R	N	146	549	238	16
	265	R	CA	160	551	241	15
	265	R	C	165	544	253	19
	265	R	O	177	540	254	20
	265	R	CB	163	566	242	13
	265	R	CG	158	573	230	12
	265	R	CD	161	588	231	11
	265	R	NE	175	591	233	16
	265	R	CZ	180	603	235	15
	265	R	NH1	172	613	235	16
	265	R	NH2	193	604	236	18
	266	L	N	157	542	264	18
	266	L	CA	162	536	276	17
	266	L	C	155	523	281	16
	266	L	O	161	512	282	14
	266	L	CB	162	546	288	16
	266	L	CG	166	543	302	14
	266	L	CD1	180	538	303	15
	266	L	CD2	163	555	310	13
	267	Y	N	142	523	282	17
	267	Y	CA	134	512	287	16
	267	Y	C	134	499	279	15
	267	Y	O	136	488	285	15
	267	Y	CB	120	516	291	16
	267	Y	CG	119	528	300	17
	267	Y	CD1	130	529	310	14
	267	Y	CD2	109	537	300	13
	267	Y	CE1	130	540	319	15
	267	Y	CE2	109	548	309	14
	267	Y	CZ	119	549	319	16
	267	Y	OH	120	559	328	14
	268	I	N	133	500	266	15
	268	I	CA	133	488	258	15
	268	I	C	147	481	258	15
	268	I	O	147	469	257	15
	268	I	CB	128	492	243	20
	268	I	CG1	114	496	243	20
	268	I	CG2	131	481	233	24
	268	I	CD1	109	502	230	25
	269	G	N	158	489	258	17
	269	G	CA	171	482	257	14
	269	G	C	182	493	256	12
	269	G	O	179	505	256	13
	270	G	N	194	488	255	15
	270	G	CA	205	497	255	16
	270	G	C	219	491	258	17
	270	G	O	220	480	263	17
	271	P	N	230	498	254	19
	271	P	CA	243	493	257	20
	271	P	C	247	493	272	19
	271	P	O	243	501	279	15
	271	P	CB	253	502	248	19
	271	P	CG	246	515	249	23
	271	P	CD	231	511	247	20
	272	L	N	254	482	276	21
	272	L	CA	259	480	289	20
	272	L	C	274	484	290	22
	272	L	O	282	477	284	25
	272	L	CB	256	465	293	18
	272	L	CG	242	460	291	14
	272	L	CD1	242	445	291	10
	272	L	CD2	233	466	301	19
	273	T	N	277	493	299	21
	273	T	CA	291	498	300	22
	273	T	C	296	495	315	24
	273	T	O	290	498	325	24
	273	T	CB	292	513	298	23
	273	T	OG1	288	516	284	26
	273	T	CG2	307	518	300	24
	274	N	N	307	487	316	22
	274	N	CA	313	484	329	19
	274	N	C	319	497	336	20
	274	N	O	320	507	330	21
	274	N	CB	323	472	329	19
	274	N	CG	337	476	323	15
	274	N	OD1	342	487	323	18
	274	N	ND2	345	466	320	14
	275	S	N	323	495	349	23
	275	S	CA	329	507	356	24
	275	S	C	342	513	351	27
	275	S	O	345	524	355	28
	275	S	CB	330	503	371	29
	275	S	OG	340	493	373	29
	276	K	N	349	505	342	28
	276	K	CA	361	510	337	29
	276	K	C	359	517	323	29
	276	K	O	368	523	317	27
	276	K	CB	371	499	335	31
	276	K	CG	376	493	348	37
	276	K	CD	387	483	346	43
	276	K	CE	384	472	337	48
	276	K	NZ	394	461	335	49
	277	G	N	346	518	319	30
	277	G	CA	342	524	307	27
	277	G	C	343	515	294	27
	277	G	O	342	520	283	30
	278	Q	N	344	502	296	27
	278	Q	CA	344	493	285	28
	278	Q	C	330	487	282	30
	278	Q	O	322	484	291	25
	278	Q	CB	353	481	287	35
	278	Q	CG	367	484	292	41
	278	Q	CD	374	471	296	46
	278	Q	OE1	375	467	307	47
	278	Q	NE2	380	465	286	49
	279	N	N	326	486	269	27
	279	N	CA	314	480	266	25
	279	N	C	313	465	268	25
	279	N	O	320	457	262	23
	279	N	CB	311	483	251	28
	279	N	CG	298	477	246	31
	279	N	OD1	298	470	236	36
	279	N	ND2	287	479	253	36
	280	C	N	304	461	277	21
	280	C	CA	302	447	281	22
	280	C	C	292	440	272	19
	280	C	O	291	427	272	19
	280	C	CB	297	445	295	24
	280	C	SG	310	451	307	33
	281	G	N	283	447	265	21
	281	G	CA	273	441	257	20
	281	G	C	261	449	254	18
	281	G	O	261	462	255	17
	282	Y	N	249	442	253	21
	282	Y	CA	237	449	250	18
	282	Y	C	225	442	257	18
	282	Y	O	224	430	257	20
	282	Y	CB	234	449	235	19
	282	Y	CG	226	461	231	21
	282	Y	CD1	231	473	229	16
	282	Y	CD2	212	460	228	23
	282	Y	CE1	224	484	225	20
	282	Y	CE2	204	470	224	15
	282	Y	CZ	210	483	222	21
	282	Y	OH	202	493	219	26
	283	R	N	216	450	263	20
	283	R	CA	204	446	270	19
	283	R	C	191	448	262	22
	283	R	O	190	459	255	24
	283	R	CB	204	453	283	22
	283	R	CG	190	454	290	22
	283	R	CD	191	466	299	21
	283	R	NE	178	472	299	29
	283	R	CZ	175	485	295	21
	283	R	NH1	184	493	291	16
	283	R	NH2	162	489	295	27
	284	R	N	182	438	262	23
	284	R	CA	170	439	255	24
	284	R	C	158	434	264	22
	284	R	O	149	428	260	25
	284	R	CB	170	431	242	21
	284	R	CG	180	437	231	28
	284	R	CD	179	429	218	35
	284	R	NE	192	431	211	45
	284	R	CZ	194	441	203	53
	284	R	NH1	185	451	201	54
	284	R	NH2	206	442	197	55
	285	C	N	160	437	277	20
	285	C	CA	150	432	287	17
	285	C	C	149	443	297	11
	285	C	O	155	454	295	13
	285	C	CB	154	419	293	20
	285	C	SG	170	419	302	16
	286	R	N	142	441	308	14
	286	R	CA	141	451	318	15
	286	R	C	154	455	325	16
	286	R	O	161	446	329	17
	286	R	CB	131	447	329	17
	286	R	CG	131	455	342	14
	286	R	CD	120	467	341	17
	286	R	NE	107	461	341	20
	286	R	CZ	97	464	333	18
	286	R	NH1	99	474	324	21
	286	R	NH2	86	458	333	19
	287	A	N	156	468	326	16
	287	A	CA	168	474	333	13
	287	A	C	163	474	348	18
	287	A	O	152	478	351	17
	287	A	CB	171	488	329	10
	288	S	N	172	469	357	19
	288	S	CA	169	469	371	21
	288	S	C	170	482	378	20
	288	S	O	164	484	389	23
	288	S	CB	177	458	378	23
	288	S	OG	191	462	377	27
	289	G	N	177	492	372	18
	289	G	CA	179	505	378	14
	289	G	C	172	517	372	16
	289	G	O	179	527	370	17
	290	V	N	159	516	369	17
	290	V	CA	152	527	363	16
	290	V	C	139	530	372	16
	290	V	O	135	521	379	15
	290	V	CB	148	526	348	13
	290	V	CG1	161	527	339	13
	290	V	CG2	141	513	345	8
	291	L	N	134	542	370	17
	291	L	CA	122	546	378	18
	291	L	C	110	537	375	20
	291	L	O	103	533	385	20
	291	L	CB	118	560	375	13
	291	L	CG	107	566	383	17
	291	L	CD1	109	565	398	18
	291	L	CD2	105	581	380	19
	292	T	N	109	532	363	20
	292	T	CA	98	523	360	19
	292	T	C	99	508	362	19
	292	T	O	90	501	359	19
	292	T	CB	94	525	345	18
	292	T	OG1	106	524	337	20
	292	T	CG2	88	539	342	16
	293	T	N	110	504	368	15
	293	T	CA	112	490	371	14
	293	T	C	101	483	379	14
	293	T	O	95	473	376	16
	293	T	CB	127	487	377	17
	293	T	OG1	137	492	369	21
	293	T	CG2	129	472	380	14
	294	S	N	97	490	390	14
	294	S	CA	86	485	399	15
	294	S	C	73	485	392	15
	294	S	O	66	475	391	14
	294	S	CB	86	493	412	14
	294	S	OG	78	487	422	17
	295	C	N	69	497	387	15
	295	C	CA	56	499	380	17
	295	C	C	54	489	368	18
	295	C	O	44	482	367	18
	295	C	CB	54	513	377	14
	295	C	SG	37	517	370	24
	296	G	N	64	489	359	18
	296	G	CA	63	481	347	14
	296	G	C	63	467	351	16
	296	G	O	55	459	345	16
	297	N	N	71	462	361	16
	297	N	CA	70	448	365	15
	297	N	C	57	445	371	12
	297	N	O	52	434	368	14
	297	N	CB	81	445	376	18
	297	N	CG	95	442	369	25
	297	N	OD1	96	441	357	21
	297	N	ND2	105	439	378	20
	298	T	N	51	454	379	14
	298	T	CA	37	451	385	16
	298	T	C	27	450	374	15
	298	T	O	19	441	373	17
	298	T	CB	34	461	396	21
	298	T	OG1	45	463	405	23
	298	T	CG2	22	456	404	18
	299	L	N	26	460	365	16
	299	L	CA	17	460	354	18
	299	L	C	18	448	345	20
	299	L	O	7	441	342	19
	299	L	CB	19	473	345	15
	299	L	CG	14	486	351	15
	299	L	CD1	17	497	341	19
	299	L	CD2	0	485	353	17
	300	T	N	30	444	342	19
	300	T	CA	32	432	333	16
	300	T	C	29	419	340	15
	300	T	O	24	410	335	15
	300	T	CB	47	433	327	21
	300	T	OG1	48	443	318	25
	300	T	CG2	50	420	320	21
	301	C	N	33	418	353	16
	301	C	CA	30	406	361	15
	301	C	C	14	405	362	11
	301	C	O	9	394	359	15
	301	C	CB	36	407	375	15
	301	C	SG	34	391	384	21
	302	Y	N	8	416	365	12
	302	Y	CA	−6	416	366	18
	302	Y	C	−13	412	353	17
	302	Y	O	−23	405	352	17
	302	Y	CB	−11	429	371	18
	302	Y	CG	−26	431	372	20
	302	Y	CD1	−33	427	384	23
	302	Y	CD2	−33	437	362	23
	302	Y	CE1	−46	429	385	25
	302	Y	CE2	−47	439	363	24
	302	Y	CZ	−54	435	375	25
	302	Y	OH	−67	437	376	25
	303	L	N	−8	418	342	17
	303	L	CA	−14	416	328	17
	303	L	C	−13	401	325	18
	303	L	O	−23	395	323	18
	303	L	CB	−6	424	318	15
	303	L	CG	−9	422	303	18
	303	L	CD1	−24	422	300	11
	303	L	CD2	−2	433	295	13
	304	K	N	−1	395	325	17
	304	K	CA	0	381	322	15
	304	K	C	−6	372	332	18
	304	K	O	−11	361	328	18
	304	K	CB	15	378	322	15
	304	K	CG	23	386	311	13
	304	K	CD	38	381	310	11
	304	K	CE	46	390	301	13
	304	K	NZ	60	385	299	15
	305	A	N	−6	376	345	16
	305	A	CA	−12	367	355	18
	305	A	C	−27	367	354	15
	305	A	O	−34	356	354	18
	305	A	CB	−8	371	369	22
	306	S	N	−33	379	352	17
	306	S	CA	−48	380	350	19
	306	S	C	−53	372	338	20
	306	S	O	−62	364	339	15
	306	S	CB	−52	394	348	18
	306	S	OG	−49	403	359	22
	307	A	N	−46	373	327	18
	307	A	CA	−49	366	315	15
	307	A	C	−47	351	316	17
	307	A	O	−55	343	311	21
	307	A	CB	−40	371	303	13
	308	A	N	−37	346	324	16
	308	A	CA	−34	332	326	14
	308	A	C	−45	326	335	14
	308	A	O	−48	314	334	16
	308	A	CB	−21	330	332	15
	309	C	N	−51	334	344	19
	309	C	CA	−61	329	353	22
	309	C	C	−74	326	344	20
	309	C	O	−80	315	346	23
	309	C	CB	−65	340	363	21
	309	C	SG	−54	342	377	27
	310	R	N	−77	335	335	24
	310	R	CA	−88	332	326	22
	310	R	C	−85	320	317	23
	310	R	O	−93	311	316	24
	310	R	CB	−90	345	317	17
	310	R	CG	−93	357	325	16
	310	R	CD	−97	368	316	14
	310	R	NE	−99	380	324	18
	310	R	CZ	−105	391	320	19
	310	R	NH1	−109	393	307	25
	310	R	NH2	−106	402	328	22
	311	A	N	−72	319	312	25
	311	A	CA	−68	307	305	25
	311	A	C	−69	294	313	27
	311	A	O	−73	284	307	27
	311	A	CB	−54	309	300	24
	312	A	N	−66	294	325	26
	312	A	CA	−66	282	334	27
	312	A	C	−80	280	339	27
	312	A	O	−83	269	346	26
	312	A	CB	−56	284	345	29
	313	K	N	−89	289	337	29
	313	K	CA	−103	289	342	30
	313	K	C	−104	288	357	30
	313	K	O	−112	280	362	29
	313	K	CB	−111	277	335	33
	313	K	CG	−111	278	320	36
	313	K	CD	−116	264	314	39
	313	K	CE	−106	254	315	48
	313	K	NZ	−110	241	309	53
	314	L	N	−96	296	363	29
	314	L	CA	−96	297	378	29
	314	L	C	−109	304	383	29
	314	L	O	−113	314	376	33
	314	L	CB	−83	304	383	28
	314	L	CG	−71	296	387	29
	314	L	CD1	−69	285	377	32
	314	L	CD2	−58	304	388	26
	315	Q	N	−115	299	393	31
	315	Q	CA	−128	305	398	35
	315	Q	C	−126	317	408	33
	315	Q	O	−119	315	419	33
	315	Q	CB	−136	294	405	42
	315	Q	CG	−144	285	395	50
	315	Q	CD	−155	293	388	56
	315	Q	OE1	−154	297	377	58
	315	Q	NE2	−166	295	395	57
	316	D	N	−133	328	406	35
	316	D	CA	−133	340	415	37
	316	D	C	−119	342	420	37
	316	D	O	−116	340	432	37
	316	D	CB	−143	338	427	39
	316	D	CG	−145	351	435	46
	316	D	OD1	−139	362	431	52
	316	D	OD2	−152	351	445	50
	317	C	N	−110	347	411	35
	317	C	CA	−96	350	415	30
	317	C	C	−94	364	420	28
	317	C	O	−100	373	415	27
	317	C	CB	−87	348	403	28
	317	C	SG	−87	332	397	30
	318	T	N	−86	364	431	26
	318	T	CA	−82	377	436	26
	318	T	C	−67	376	437	25
	318	T	O	−61	366	442	26
	318	T	CB	−87	379	451	27
	318	T	OG1	−101	376	451	30
	318	T	CG2	−85	393	455	21
	319	M	N	−60	386	431	24
	319	M	CA	−45	386	431	26
	319	M	C	−39	397	439	22
	319	M	O	−46	407	442	20
	319	M	CB	−40	386	417	28
	319	M	CG	−45	374	409	36
	319	M	SD	−40	377	389	41
	319	M	CE	−31	395	390	34
	320	L	N	−27	395	443	23
	320	L	CA	−19	405	450	21
	320	L	C	−6	406	443	18
	320	L	O	0	395	442	18
	320	L	CB	−18	401	465	20
	320	L	CG	−12	412	474	19
	320	L	CD1	−20	425	472	18
	320	L	CD2	−11	407	488	23
	321	V	N	−2	417	437	20
	321	V	CA	9	418	430	19
	321	V	C	18	429	435	16
	321	V	O	14	441	438	16
	321	V	CB	6	421	414	18
	321	V	CG1	18	419	406	17
	321	V	CG2	−5	412	410	18
	322	N	N	31	426	436	17
	322	N	CA	42	436	441	19
	322	N	C	53	433	431	19
	322	N	O	61	425	433	19
	322	N	CB	47	432	455	21
	322	N	CG	37	435	465	22
	322	N	OD1	27	427	467	26
	322	N	ND2	39	446	473	23
	323	G	N	53	441	420	20
	323	G	CA	64	439	410	19
	323	G	C	62	425	404	20
	323	G	O	52	421	400	20
	324	D	N	73	417	405	21
	324	D	CA	74	404	400	19
	324	D	C	68	393	409	22
	324	D	O	69	381	407	23
	324	D	CB	88	400	396	25
	324	D	CG	97	398	409	29
	324	D	OD1	98	407	417	28
	324	D	OD2	103	387	410	36
	325	D	N	64	398	421	22
	325	D	CA	59	388	431	23
	325	D	C	43	388	430	19
	325	D	O	36	398	430	15
	325	D	CB	63	393	445	27
	325	D	CG	64	381	455	35
	325	D	OD1	54	375	458	39
	325	D	OD2	76	378	458	38
	326	L	N	39	375	429	17
	326	L	CA	24	373	427	21
	326	L	C	18	363	436	18
	326	L	O	24	352	439	19
	326	L	CB	22	367	412	22
	326	L	CG	8	362	409	23
	326	L	CD1	−1	374	409	22
	326	L	CD2	8	356	395	24
	327	V	N	6	365	441	21
	327	V	CA	−1	356	449	22
	327	V	C	−15	357	444	21
	327	V	O	−21	367	441	18
	327	V	CB	0	360	464	20
	327	V	CG1	−12	365	470	27
	327	V	CG2	5	348	472	21
	328	V	N	−21	345	443	23
	328	V	CA	−35	343	438	25
	328	V	C	−43	335	448	24
	328	V	O	−39	324	452	27
	328	V	CB	−35	335	424	24
	328	V	CG1	−50	334	420	23
	328	V	CG2	−28	343	413	26
	329	I	N	−55	341	451	27
	329	I	CA	−65	334	460	26
	329	I	C	−77	333	452	28
	329	I	O	−82	342	445	26
	329	I	CB	−67	342	473	27
	329	I	CG1	−54	343	482	25
	329	I	CG2	−79	336	481	21
	329	I	CD1	−55	352	493	24
	330	C	N	−83	321	452	30
	330	C	CA	−95	318	444	32
	330	C	C	−104	308	451	34
	330	C	O	−101	303	462	33
	330	C	CB	−90	312	430	29
	330	C	SG	−81	296	432	31
	331	E	N	−114	304	444	34
	331	E	CA	−124	294	449	33
	331	E	C	−120	281	445	32
	331	E	O	−117	278	433	36
	331	E	CB	−138	298	443	31
	331	E	CG	−150	292	449	33
	331	E	CD	−152	297	463	31
	331	E	OE1	−156	309	465	28
	331	E	OE2	−151	289	472	31
	332	S	N	−118	272	454	32
	332	S	CA	−113	258	452	33
	332	S	C	−123	249	444	38
	332	S	O	−136	251	446	40
	332	S	CB	−109	251	464	33
	332	S	OG	−105	238	462	30
	333	A	N	−119	240	436	38
	333	A	CA	−127	231	429	39
	333	A	C	−122	216	431	40
	333	A	O	−124	208	423	46
	333	A	CB	−126	234	414	35
	334	G	N	−116	214	443	37
	334	G	CA	−111	201	446	36
	334	G	C	−96	200	444	37
	334	G	O	−91	206	434	39
	335	V	N	−89	193	453	37
	335	V	CA	−75	191	452	41
	335	V	C	−69	187	438	42
	335	V	O	−60	193	433	42
	335	V	CB	−69	182	464	41
	335	V	CG1	−77	169	464	44
	335	V	CG2	−54	180	462	44
	336	Q	N	−76	177	432	45
	336	Q	CA	−71	171	419	45
	336	Q	C	−74	181	408	44
	336	Q	O	−66	182	398	41
	336	Q	CB	−78	158	416	49
	336	Q	CG	−74	147	426	53
	336	Q	CD	−58	146	428	59
	336	Q	OE1	−51	147	418	63
	336	Q	NE2	−54	143	440	63
	337	E	N	−85	188	409	40
	337	E	CA	−88	198	399	39
	337	E	C	−79	210	401	41
	337	E	O	−74	216	391	40
	337	E	CB	−103	202	400	38
	337	E	CG	−108	211	388	43
	337	E	CD	−105	206	374	46
	337	E	OE1	−106	194	371	41
	337	E	OE2	−101	214	365	49
	338	D	N	−76	214	413	40
	338	D	CA	−67	225	417	34
	338	D	C	−53	223	411	31
	338	D	O	−47	233	407	31
	338	D	CB	−67	228	432	30
	338	D	CG	−80	234	437	31
	338	D	OD1	−89	238	429	34
	338	D	OD2	−82	236	449	31
	339	A	N	−48	211	411	29
	339	A	CA	−35	208	406	30
	339	A	C	−35	209	391	33
	339	A	O	−26	214	384	35
	339	A	CB	−31	194	410	30
	340	A	N	−47	206	385	32
	340	A	CA	−48	207	370	31
	340	A	C	−49	221	366	29
	340	A	O	−42	225	356	27
	340	A	CB	−61	199	366	28
	341	S	N	−56	230	373	28
	341	S	CA	−58	244	370	29
	341	S	C	−44	251	371	30
	341	S	O	−42	261	363	29
	341	S	CB	−68	250	379	28
	341	S	OG	−80	244	377	34
	342	L	N	−36	247	380	31
	342	L	CA	−22	253	382	29
	342	L	C	−13	250	371	27
	342	L	O	−5	259	367	28
	342	L	CB	−16	249	395	28
	342	L	CG	−17	259	407	25
	342	L	CD1	−7	255	418	22
	342	L	CD2	−14	272	402	28
	343	R	N	−14	238	366	26
	343	R	CA	−5	234	354	29
	343	R	C	−10	242	342	27
	343	R	O	−1	246	334	26
	343	R	CB	−7	219	351	31
	343	R	CG	5	210	355	41
	343	R	CD	2	195	353	47
	343	R	NE	−5	193	341	58
	343	R	CZ	−16	187	340	64
	343	R	NH1	−22	182	351	67
	343	R	NH2	−23	186	328	66
	344	A	N	−23	245	341	27
	344	A	CA	−28	253	330	24
	344	A	C	−24	267	331	24
	344	A	O	−20	274	321	24
	344	A	CB	−43	252	329	23
	345	F	N	−24	272	344	24
	345	F	CA	−20	286	346	22
	345	F	C	−5	288	343	20
	345	F	O	−1	297	336	23
	345	F	CB	−22	289	361	16
	345	F	CG	−17	303	365	17
	345	F	CD1	−4	305	370	17
	345	F	CD2	−26	314	365	16
	345	F	CE1	0	318	373	19
	345	F	CE2	−22	327	368	15
	345	F	CZ	−9	329	373	17
	346	T	N	3	278	347	20
	346	T	CA	17	279	345	23
	346	T	C	20	278	330	23
	346	T	O	28	286	325	24
	346	T	CB	24	267	352	22
	346	T	OG1	21	268	366	24
	346	T	CG2	39	268	349	21
	347	E	N	13	270	323	23
	347	E	CA	14	268	308	21
	347	E	C	11	281	301	20
	347	E	O	17	285	292	22
	347	E	CB	5	257	303	21
	347	E	CG	11	243	307	26
	347	E	CD	1	232	305	35
	347	E	OE1	−10	234	301	38
	347	E	OE2	5	220	308	40
	348	A	N	1	288	307	17
	348	A	CA	−2	301	301	17
	348	A	C	7	311	303	18
	348	A	O	11	318	294	21
	348	A	CB	−16	305	306	17
	349	M	N	12	311	316	21
	349	M	CA	23	321	319	17
	349	M	C	35	318	311	16
	349	M	O	42	328	307	16
	349	M	CB	27	319	334	20
	349	M	CG	17	324	344	12
	349	M	SD	14	344	343	22
	349	M	CE	31	352	352	21
	350	T	N	38	306	308	14
	350	T	CA	50	302	300	21
	350	T	C	48	308	285	24
	350	T	O	58	314	280	21
	350	T	CB	52	287	299	21
	350	T	OG1	53	282	313	25
	350	T	CG2	64	284	291	22
	351	R	N	36	307	279	22
	351	R	CA	34	312	266	20
	351	R	C	36	327	265	18
	351	R	O	39	332	255	20
	351	R	CB	20	309	261	19
	351	R	CG	17	295	257	19
	351	R	CD	3	294	252	22
	351	R	NE	−2	282	258	34
	351	R	CZ	−12	281	267	30
	351	R	NH1	−17	292	272	30
	351	R	NH2	−15	269	272	33
	352	Y	N	33	333	276	19
	352	Y	CA	34	348	277	16
	352	Y	C	48	352	281	16
	352	Y	O	51	363	284	20
	352	Y	CB	25	353	288	18
	352	Y	CG	10	351	286	22
	352	Y	CD1	5	351	273	21
	352	Y	CD2	1	349	297	21
	352	Y	CE1	−8	349	271	22
	352	Y	CE2	−11	347	295	23
	352	Y	CZ	−17	348	282	23
	352	Y	OH	−30	347	281	24
	353	S	N	57	342	281	21
	353	S	CA	71	344	284	26
	353	S	C	75	345	299	28
	353	S	O	85	351	302	35
	353	S	CB	78	354	276	21
	353	S	OG	79	367	282	28
	354	A	N	66	340	308	26
	354	A	CA	69	341	322	26
	354	A	C	70	327	328	27
	354	A	O	62	323	337	26
	354	A	CB	59	349	329	23
	355	P	N	80	319	324	28
	355	P	CA	81	305	330	27
	355	P	C	84	306	344	29
	355	P	O	89	316	350	27
	355	P	CB	93	300	321	23
	355	P	CG	101	312	320	26
	355	P	CD	92	322	316	29
	356	P	N	81	295	352	32
	356	P	CA	83	294	366	32
	356	P	C	97	289	370	33
	356	P	O	104	283	363	35
	356	P	CB	73	284	370	34
	356	P	CG	73	274	359	31
	356	P	CD	73	284	347	34
	357	G	N	101	294	382	33
	357	G	CA	114	289	388	36
	357	G	C	110	277	395	40
	357	G	O	114	266	392	41
	358	D	N	102	279	406	43
	358	D	CA	97	268	414	45
	358	D	C	83	265	409	42
	358	D	O	75	274	407	41
	358	D	CB	97	271	429	49
	358	D	CG	110	274	435	52
	358	D	OD1	119	264	434	56
	358	D	OD2	113	285	440	55
	359	P	N	80	252	408	41
	359	P	CA	66	248	403	41
	359	P	C	56	253	413	38
	359	P	O	57	251	425	40
	359	P	CB	66	233	403	43
	359	P	CG	81	230	400	42
	359	P	CD	88	240	409	41
	360	P	N	46	261	409	36
	360	P	CA	35	266	418	33
	360	P	C	29	254	426	34
	360	P	O	29	243	421	35
	360	P	CB	25	272	409	35
	360	P	CG	33	276	396	35
	360	P	CD	42	264	395	33
	361	Q	N	24	257	438	37
	361	Q	CA	18	247	446	36
	361	Q	C	5	252	452	30
	361	Q	O	5	262	459	27
	361	Q	CB	28	242	457	43
	361	Q	CG	25	230	464	57
	361	Q	CD	35	226	474	64
	361	Q	OE1	33	227	486	67
	361	Q	NE2	47	222	469	67
	362	P	N	−5	244	451	29
	362	P	CA	−18	248	457	27
	362	P	C	−17	247	472	25
	362	P	O	−13	237	478	26
	362	P	CB	−28	238	451	26
	362	P	CG	−21	231	440	25
	362	P	CD	−7	231	444	28
	363	E	N	−22	258	479	25
	363	E	CA	−21	258	493	27
	363	E	C	−35	260	499	28
	363	E	O	−43	268	494	25
	363	E	CB	−11	269	499	28
	363	E	CG	2	266	496	29
	363	E	CD	8	254	505	33
	363	E	OE1	1	249	514	33
	363	E	OE2	20	250	503	33
	364	Y	N	−38	253	510	31
	364	Y	CA	−51	254	516	34
	364	Y	C	−51	260	530	34
	364	Y	O	−61	260	538	34
	364	Y	CB	−59	240	516	35
	364	Y	CG	−60	235	502	37
	364	Y	CD1	−71	238	494	36
	364	Y	CD2	−50	226	497	35
	364	Y	CE1	−72	234	481	34
	364	Y	CE2	−51	222	483	34
	364	Y	CZ	−62	226	476	34
	364	Y	OH	−62	222	462	38
	365	D	N	−39	264	534	35
	365	D	CA	−36	271	547	35
	365	D	C	−30	284	544	33
	365	D	O	−19	284	538	34
	365	D	CB	−27	262	555	40
	365	D	CG	−25	267	570	48
	365	D	OD1	−28	279	573	50
	365	D	OD2	−19	259	578	53
	366	L	N	−37	295	547	32
	366	L	CA	−32	308	544	34
	366	L	C	−18	311	549	34
	366	L	O	−9	316	542	34
	366	L	CB	−41	319	549	32
	366	L	CG	−37	333	547	34
	366	L	CD1	−34	336	532	35
	366	L	CD2	−48	343	552	33
	367	E	N	−15	307	562	34
	367	E	CA	−2	308	568	35
	367	E	C	8	301	561	34
	367	E	O	20	304	563	30
	367	E	CB	−3	303	583	40
	367	E	CG	−13	310	592	45
	367	E	CD	−13	305	606	49
	367	E	OE1	−2	302	611	51
	367	E	OE2	−23	304	612	52
	368	L	N	5	292	552	34
	368	L	CA	15	284	545	33
	368	L	C	19	290	531	32
	368	L	O	26	284	524	32
	368	L	CB	10	270	543	36
	368	L	CG	9	263	556	36
	368	L	CD1	5	248	554	37
	368	L	CD2	22	263	563	37
	369	I	N	13	302	528	31
	369	I	CA	16	308	516	28
	369	I	C	27	319	518	29
	369	I	O	25	329	526	29
	369	I	CB	4	314	509	26
	369	I	CG1	−5	303	505	22
	369	I	CG2	8	323	497	21
	369	I	CD1	−18	308	499	21
	370	T	N	38	318	511	27
	370	T	CA	49	328	511	28
	370	T	C	48	337	499	27
	370	T	O	50	332	488	30
	370	T	CB	63	322	512	29
	370	T	OG1	64	314	525	27
	370	T	CG2	74	332	512	24
	371	S	N	45	350	501	31
	371	S	CA	45	360	490	32
	371	S	C	52	372	496	34
	371	S	O	50	376	507	30
	371	S	CB	30	364	487	34
	371	S	OG	23	369	499	33
	372	C	N	62	377	488	34
	372	C	CA	70	388	491	35
	372	C	C	80	384	503	33
	372	C	O	84	392	511	31
	372	C	CB	62	400	496	35
	372	C	SG	55	410	482	34
	373	S	N	84	371	502	33
	373	S	CA	93	365	512	35
	373	S	C	86	364	527	35
	373	S	O	93	361	536	35
	373	S	CB	106	372	513	34
	373	S	OG	114	370	501	33
	374	S	N	73	367	527	30
	374	S	CA	66	368	540	27
	374	S	C	55	358	540	27
	374	S	O	53	350	530	26
	374	S	CB	61	382	541	28
	374	S	OG	71	392	539	36
	375	N	N	47	358	551	26
	375	N	CA	36	349	553	24
	375	N	C	28	355	565	26
	375	N	O	33	363	573	25
	375	N	CB	40	334	556	25
	375	N	CG	46	332	569	28
	375	N	OD1	59	333	571	24
	375	N	ND2	39	328	579	27
	376	V	N	15	351	566	26
	376	V	CA	6	355	576	24
	376	V	C	8	345	588	23
	376	V	O	10	334	585	22
	376	V	CB	−8	356	571	27
	376	V	CG1	−18	356	583	22
	376	V	CG2	−11	368	562	23
	377	S	N	7	351	600	23
	377	S	CA	8	342	612	21
	377	S	C	0	348	623	21
	377	S	O	−5	359	621	21
	377	S	CB	23	341	617	15
	377	S	OG	25	328	624	17
	378	V	N	−2	341	634	25
	378	V	CA	−11	345	645	27
	378	V	C	−4	346	659	24
	378	V	O	4	338	662	23
	378	V	CB	−23	335	646	25
	378	V	CG1	−35	341	654	26
	378	V	CG2	−27	330	633	28
	379	A	N	−8	356	666	25
	379	A	CA	−3	359	680	26
	379	A	C	−16	363	687	29
	379	A	O	−27	361	682	29
	379	A	CB	6	370	680	22
	380	H	N	−14	369	699	29
	380	H	CA	−26	373	707	27
	380	H	C	−22	386	714	28
	380	H	O	−11	387	720	31
	380	H	CB	−29	363	718	28
	380	H	CG	−33	350	712	30
	380	H	ND1	−46	345	711	30
	380	H	CD2	−25	339	708	30
	380	H	CE1	−46	333	706	31
	380	H	NE2	−33	329	704	34
	381	D	N	−30	396	713	27
	381	D	CA	−27	409	720	29
	381	D	C	−29	409	735	31
	381	D	O	−32	398	740	32
	381	D	CB	−36	420	714	32
	381	D	CG	−51	419	717	37
	381	D	CD1	−55	409	722	31
	381	D	OD2	−58	429	714	43
	382	A	N	−28	420	742	34
	382	A	CA	−30	421	756	37
	382	A	C	−43	413	760	38
	382	A	O	−42	404	768	40
	382	A	CB	−31	435	760	35
	383	S	N	−54	417	754	38
	383	S	CA	−67	411	757	39
	383	S	C	−69	396	753	39
	383	S	O	−80	391	755	44
	383	S	CB	−78	419	750	36
	383	S	OG	−77	432	753	40
	384	G	N	−59	389	748	37
	384	G	CA	−61	375	745	32
	384	G	C	−66	373	731	32
	384	G	O	−66	361	726	34
	385	K	N	−71	383	724	33
	385	K	CA	−77	382	711	35
	385	K	C	−67	377	701	36
	385	K	O	−55	381	701	36
	385	K	CB	−83	395	706	34
	385	K	CG	−88	395	692	38
	385	K	CD	−95	409	687	37
	385	K	CE	−85	421	689	38
	385	K	NZ	−92	433	685	36
	386	R	N	−71	369	692	37
	386	R	CA	−62	364	681	39
	386	R	C	−60	375	671	39
	386	R	O	−69	381	666	40
	386	R	CB	−68	352	674	38
	386	R	CG	−67	339	682	43
	386	R	CD	−75	327	676	45
	386	R	NE	−73	326	661	47
	386	R	CZ	−64	318	655	46
	386	R	NH1	−56	310	663	44
	386	R	NH2	−63	318	642	46
	387	V	N	−47	377	668	38
	387	V	CA	−43	388	658	37
	387	V	C	−34	383	647	35
	387	V	O	−25	375	650	36
	387	V	CB	−38	401	666	36
	387	V	CG1	−28	397	676	37
	387	V	CG2	−32	411	656	38
	388	Y	N	−36	386	635	34
	388	Y	CA	−28	382	624	30
	388	Y	C	−18	393	621	29
	388	Y	O	−21	405	622	31
	388	Y	CB	−36	380	611	29
	388	Y	CG	−47	369	612	23
	388	Y	CD1	−44	356	611	23
	388	Y	CD2	−60	372	617	26
	388	Y	CE1	−53	346	613	32
	388	Y	CE2	−69	362	619	30
	388	Y	CZ	−66	349	617	32
	388	Y	OH	−75	339	620	39
	389	Y	N	−6	389	617	28
	389	Y	CA	4	398	615	23
	389	Y	C	14	392	604	20
	389	Y	O	14	380	601	18
	389	Y	CB	12	401	628	20
	389	Y	CG	20	390	633	19
	389	Y	CD1	14	379	640	18
	389	Y	CD2	34	389	631	20
	389	Y	CE1	21	368	644	15
	389	Y	CE2	41	378	635	14
	389	Y	CZ	34	367	641	14
	389	Y	OH	41	356	644	18
	390	L	N	22	400	598	22
	390	L	CA	32	396	588	20
	390	L	C	46	392	594	21
	390	L	O	52	400	601	19
	390	L	CB	33	407	578	21
	390	L	CG	39	404	564	21
	390	L	CD1	29	394	557	20
	390	L	CD2	40	416	556	23
	391	T	N	51	381	589	18
	391	T	CA	64	376	594	19
	391	T	C	71	370	582	21
	391	T	O	66	371	571	23
	391	T	CB	62	366	606	18
	391	T	OG1	76	363	610	20
	391	T	CG2	55	353	601	15
	392	R	N	83	365	584	20
	392	R	CA	91	358	574	20
	392	R	C	102	350	581	22
	392	R	O	105	352	593	24
	392	R	CB	98	369	565	21
	392	R	CG	107	379	573	18
	392	R	CD	117	385	563	18
	392	R	NE	126	375	557	19
	392	R	CZ	131	377	545	16
	392	R	NH1	130	388	539	20
	392	R	NH2	138	367	540	13
	393	D	N	109	342	574	20
	393	D	CA	120	334	579	24
	393	D	C	131	345	582	25
	393	D	O	134	353	574	26
	393	D	CB	125	325	568	25
	393	D	CG	136	315	573	25
	393	D	OD1	147	320	574	28
	393	D	OD2	134	303	574	27
	394	P	N	137	344	594	25
	394	P	CA	147	355	597	24
	394	P	C	162	353	593	21
	394	P	O	170	360	597	19
	394	P	CB	145	356	613	21
	394	P	CG	143	342	617	22
	394	P	CD	135	335	606	21
	395	T	N	164	342	585	22
	395	T	CA	178	339	581	20
	395	T	C	185	351	574	21
	395	T	O	196	354	578	22
	395	T	CB	179	327	572	20
	395	T	OG1	173	315	580	24
	395	T	CG2	193	323	568	19
	396	T	N	179	356	563	18
	396	T	CA	185	367	556	20
	396	T	C	186	380	565	19
	396	T	O	196	386	565	17
	396	T	CB	179	369	542	20
	396	T	OG1	180	358	534	20
	396	T	CG2	186	381	535	16
	397	P	N	175	383	572	18
	397	P	CA	176	395	581	17
	397	P	C	187	394	591	16
	397	P	O	194	404	594	18
	397	P	CB	162	395	587	19
	397	P	CG	153	391	576	14
	397	P	CD	161	379	571	17
	398	L	N	189	382	597	18
	398	L	CA	199	380	607	20
	398	L	C	213	380	601	20
	398	L	O	223	385	607	20
	398	L	CB	196	367	615	20
	398	L	CG	184	368	625	19
	398	L	CD1	182	354	631	19
	398	L	CD2	186	378	635	20
	399	A	N	215	373	589	19
	399	A	CA	228	373	583	16
	399	A	C	233	387	580	15
	399	A	O	244	390	581	14
	399	A	CB	227	365	570	16
	400	R	N	223	396	575	15
	400	R	CA	227	410	572	15
	400	R	C	229	418	585	16
	400	R	O	237	428	584	14
	400	R	CB	215	417	564	14
	400	R	CG	212	408	552	17
	400	R	CD	203	415	541	19
	400	R	NE	205	407	529	22
	400	R	CZ	199	410	517	22
	400	R	NH1	190	420	516	26
	400	R	NH2	201	402	507	21
	401	A	N	222	415	596	19
	401	A	CA	224	422	608	19
	401	A	C	239	419	613	18
	401	A	O	246	428	618	19
	401	A	CB	215	417	619	17
	402	A	N	243	406	611	18
	402	A	CA	257	403	615	18
	402	A	C	267	411	607	20
	402	A	O	276	417	613	20
	402	A	CB	260	388	612	15
	403	W	N	264	413	594	15
	403	W	CA	273	421	586	19
	403	W	C	274	435	590	19
	403	W	O	284	441	591	17
	403	W	CB	269	420	571	19
	403	W	CG	280	425	561	20
	403	W	CD1	283	438	559	19
	403	W	CD2	289	417	553	19
	403	W	NE1	294	439	550	19
	403	W	CE2	297	426	546	19
	403	W	CE3	290	403	551	19
	403	W	CZ2	307	421	537	21
	403	W	CZ3	300	398	543	23
	403	W	CH2	308	407	536	17
	404	E	N	262	441	593	20
	404	E	CA	260	455	597	18
	404	E	C	265	458	611	17
	404	E	O	268	469	615	20
	404	E	CB	246	460	595	19
	404	E	CG	242	461	581	18
	404	E	CD	227	460	578	26
	404	E	OE1	219	459	587	25
	404	E	OE2	223	461	566	23
	405	T	N	267	447	619	19
	405	T	CA	273	448	633	22
	405	T	C	287	453	632	23
	405	T	O	291	462	639	27
	405	T	CB	272	435	640	21
	405	T	OG1	258	432	643	20
	405	T	CG2	279	435	654	17
	406	A	N	295	448	622	22
	406	A	CA	309	451	621	23
	406	A	C	313	461	609	25
	406	A	O	324	465	608	25
	406	A	CB	317	438	619	22
	407	R	N	303	464	601	26
	407	R	CA	306	473	589	25
	407	R	C	294	483	587	25
	407	R	O	283	479	588	30
	407	R	CB	306	465	576	26
	407	R	CG	319	458	573	27
	407	R	CD	329	469	568	32
	407	R	NE	342	463	565	34
	407	R	CZ	351	458	573	38
	407	R	NH1	349	459	586	36
	407	R	NH2	361	451	568	36
	408	H	N	298	495	584	29
	408	H	CA	287	505	582	34
	408	H	C	283	503	567	34
	408	H	O	292	502	559	37
	408	H	CB	293	519	585	38
	408	H	CG	295	522	599	46
	408	H	ND1	307	527	604	49
	408	H	CD2	287	520	610	48
	408	H	CE1	306	528	617	51
	408	H	NE2	294	524	621	50
	409	T	N	270	502	565	33
	409	T	CA	265	501	551	29
	409	T	C	257	513	547	26
	409	T	O	253	521	555	24
	409	T	CB	257	487	550	25
	409	T	OG1	247	487	560	27
	409	T	CG2	267	475	550	24
	410	P	N	255	514	533	29
	410	P	CA	247	525	528	27
	410	P	C	232	523	531	25
	410	P	O	224	533	532	27
	410	P	CB	250	525	513	28
	410	P	CG	262	517	512	30
	410	P	CD	261	506	522	32
	411	V	N	228	511	533	26
	411	V	CA	214	508	536	29
	411	V	C	214	498	548	27
	411	V	O	220	487	548	30
	411	V	CB	207	501	525	31
	411	V	CG1	192	498	529	28
	411	V	CG2	207	510	512	31
	412	N	N	208	503	559	26
	412	N	CA	207	495	572	21
	412	N	C	195	487	572	18
	412	N	O	184	491	575	22
	412	N	CB	206	505	584	18
	412	N	CG	219	513	585	18
	412	N	OD1	228	509	591	24
	412	N	ND2	219	525	578	21
	413	S	N	197	474	568	18
	413	S	CA	186	465	567	22
	413	S	C	179	462	581	23
	413	S	O	167	459	581	22
	413	S	CB	189	451	560	20
	413	S	OG	198	443	568	23
	414	W	N	187	462	592	21
	414	W	CA	182	459	605	18
	414	W	C	171	470	609	18
	414	W	O	161	466	615	20
	414	W	CB	193	459	615	16
	414	W	CG	200	473	618	16
	414	W	CD1	212	477	612	15
	414	W	CD2	196	483	627	18
	414	W	NE1	215	490	617	17
	414	W	CE2	205	494	626	19
	414	W	CE3	185	485	635	20
	414	W	CZ2	204	506	633	17
	414	W	CZ3	183	497	642	19
	414	W	CH2	193	507	641	21
	415	L	N	173	482	605	15
	415	L	CA	163	492	608	18
	415	L	C	151	491	599	21
	415	L	O	140	493	604	22
	415	L	CB	169	506	606	16
	415	L	CG	161	519	608	18
	415	L	CD1	154	519	621	18
	415	L	CD2	170	531	607	16
	416	G	N	153	487	586	21
	416	G	CA	141	485	577	16
	416	G	C	133	473	583	18
	416	G	O	121	473	583	18
	417	N	N	140	463	587	16
	417	N	CA	134	451	592	19
	417	N	C	127	453	606	21
	417	N	O	116	447	608	21
	417	N	CB	144	440	594	17
	417	N	CG	146	432	580	23
	417	N	OD1	137	432	572	23
	417	N	ND2	158	427	578	20
	418	I	N	132	462	614	18
	418	I	CA	125	464	627	21
	418	I	C	112	472	623	23
	418	I	O	101	468	628	23
	418	I	CB	133	473	636	23
	418	I	CG1	144	465	643	20
	418	I	CG2	125	480	647	22
	418	I	CD1	154	474	652	19
	419	I	N	112	481	614	20
	419	I	CA	100	489	610	23
	419	I	C	90	480	604	23
	419	I	O	78	480	608	23
	419	I	CB	104	501	600	20
	419	I	CG1	112	511	608	17
	419	I	CG2	91	507	595	18
	419	I	CD1	118	522	599	19
	420	M	N	94	472	594	21
	420	M	CA	84	464	587	21
	420	M	C	79	452	595	21
	420	M	O	68	448	593	18
	420	M	CB	91	459	574	22
	420	M	CG	94	471	564	25
	420	M	SD	77	481	559	35
	420	M	CE	70	467	545	28
	421	Y	N	88	446	603	21
	421	Y	CA	84	434	610	17
	421	Y	C	84	436	626	17
	421	Y	O	86	427	633	19
	421	Y	CB	94	422	607	16
	421	Y	CG	93	418	592	19
	421	Y	CD1	83	410	588	17
	421	Y	CD2	102	422	583	20
	421	Y	CE1	82	406	575	24
	421	Y	CE2	102	419	570	20
	421	Y	CZ	91	410	566	26
	421	Y	OH	90	407	552	24
	422	A	N	81	448	630	17
	422	A	CA	80	451	644	20
	422	A	C	72	441	653	24
	422	A	O	76	438	664	29
	422	A	CB	75	465	646	14
	423	P	N	61	436	648	25
	423	P	CA	53	426	656	23
	423	P	C	59	412	657	22
	423	P	O	54	404	666	22
	423	P	CB	39	426	648	24
	423	P	CG	38	439	642	23
	423	P	CD	52	441	636	21
	424	T	N	69	409	649	20
	424	T	CA	75	396	650	20
	424	T	C	83	392	662	21
	424	T	O	89	401	668	23
	424	T	CB	83	392	637	22
	424	T	OG1	95	401	637	22
	424	T	CG2	75	394	624	16
	425	L	N	83	380	665	21
	425	L	CA	91	374	677	22
	425	L	C	106	377	675	22
	425	L	O	112	384	684	18
	425	L	CB	88	359	677	22
	425	L	CG	93	349	687	30
	425	L	CD1	87	352	701	31
	425	L	CD2	88	335	683	28
	426	W	N	111	375	663	22
	426	W	CA	125	377	660	19
	426	W	C	130	391	659	20
	426	W	O	141	395	664	20
	426	W	CB	129	368	647	22
	426	W	CG	120	372	635	25
	426	W	CD1	108	366	631	25
	426	W	CD2	123	382	625	23
	426	W	NE1	103	372	620	20
	426	W	CE2	112	382	616	24
	426	W	CE3	133	392	624	19
	426	W	CZ2	111	391	605	21
	426	W	CZ3	133	400	613	19
	426	W	CH2	122	400	604	24
	427	A	N	122	400	654	16
	427	A	CA	126	414	653	16
	427	A	C	125	421	667	18
	427	A	O	133	430	669	18
	427	A	CB	117	422	643	19
	428	R	N	116	417	675	19
	428	R	CA	115	422	689	19
	428	R	C	126	418	698	15
	428	R	O	133	426	704	17
	428	R	CB	101	419	694	13
	428	R	CG	90	427	688	17
	428	R	CD	76	422	692	21
	428	R	NE	71	428	704	24
	428	R	CZ	63	423	713	26
	428	R	NH1	58	411	710	20
	428	R	NH2	59	429	724	20
	429	M	N	128	405	699	18
	429	M	CA	138	399	708	20
	429	M	C	152	400	704	20
	429	M	O	161	401	712	23
	429	M	CB	134	385	711	17
	429	M	CG	120	383	717	23
	429	M	SD	115	365	723	29
	429	M	CE	99	369	734	39
	430	I	N	155	398	691	19
	430	I	CA	169	399	686	18
	430	I	C	173	412	680	18
	430	I	O	182	419	685	16
	430	I	CB	172	387	677	18
	430	I	CG1	168	374	684	17
	430	I	CG2	187	387	673	15
	430	I	CD1	169	362	675	20
	431	L	N	167	416	669	18
	431	L	CA	170	429	663	16
	431	L	C	170	441	672	18
	431	L	O	181	448	673	16
	431	L	CB	162	431	650	16
	431	L	CG	164	422	638	17
	431	L	CD1	156	427	626	12
	431	L	CD2	179	420	635	16
	432	M	N	159	444	678	16
	432	M	CA	158	455	687	17
	432	M	C	168	455	699	14
	432	M	O	174	465	702	17
	432	M	CB	144	457	692	19
	432	M	CG	133	459	682	24
	432	M	SD	115	462	690	25
	432	M	CE	116	451	707	40
	433	T	N	168	443	705	16
	433	T	CA	178	442	717	16
	433	T	C	192	444	712	17
	433	T	O	199	453	718	19
	433	T	CB	176	428	722	19
	433	T	OG1	162	425	725	22
	433	T	CG2	184	426	735	17
	434	H	N	197	437	702	16
	434	H	CA	210	438	698	18
	434	H	C	214	453	694	17
	434	H	O	223	459	699	18
	434	H	CB	213	429	686	20
	434	H	CG	227	429	680	24
	434	H	ND1	237	423	687	24
	434	H	CD2	232	433	669	20
	434	H	CE1	248	424	680	26
	434	H	NE2	245	430	668	22
	435	F	N	207	458	684	19
	435	F	CA	211	471	679	14
	435	F	C	208	483	689	17
	435	F	O	216	492	688	14
	435	F	CB	204	474	665	16
	435	F	CG	210	466	654	16
	435	F	CD1	223	469	649	14
	435	F	CD2	204	454	649	15
	435	F	CE1	229	461	640	16
	435	F	CE2	210	446	640	15
	435	F	CZ	223	449	635	12
	436	F	N	198	482	697	19
	436	F	CA	196	493	707	18
	436	F	C	208	492	717	16
	436	F	O	212	502	722	17
	436	F	CB	182	493	713	16
	436	F	CG	173	502	706	15
	436	F	CD1	165	497	696	16
	436	F	CD2	171	515	710	15
	436	F	CE1	156	506	689	11
	436	F	CE2	163	524	704	16
	436	F	CZ	155	519	693	10
	437	S	N	214	480	719	18
	437	S	CA	225	478	728	21
	437	S	C	237	486	722	20
	437	S	O	243	495	729	20
	437	S	CB	229	464	729	17
	437	S	OG	239	461	739	22
	438	I	N	240	484	709	23
	438	I	CA	251	491	702	23
	438	I	C	249	506	701	23
	438	I	O	258	514	703	27
	438	I	CB	253	486	688	22
	438	I	CG1	257	471	687	19
	438	I	CG2	264	494	681	29
	438	I	CD1	255	465	674	17
	439	L	N	237	510	698	23
	439	L	CA	234	525	697	24
	439	L	C	236	532	710	24
	439	L	O	240	544	710	23
	439	L	CB	220	527	692	28
	439	L	CG	215	522	679	31
	439	L	CD1	200	524	677	27
	439	L	CD2	223	529	667	25
	440	L	N	233	526	722	23
	440	L	CA	234	531	735	23
	440	L	C	249	534	738	21
	440	L	O	252	545	742	21
	440	L	CB	229	521	745	23
	440	L	CG	214	522	750	20
	440	L	CD1	210	510	756	23
	440	L	CD2	213	534	758	21
	441	A	N	257	524	736	23
	441	A	CA	271	524	739	25
	441	A	C	279	535	731	27
	441	A	O	288	541	737	31
	441	A	CB	278	510	735	23
	442	Q	N	274	538	719	26
	442	Q	CA	280	549	711	27
	442	Q	C	273	562	712	30
	442	Q	O	277	572	705	30
	442	Q	CB	281	544	696	27
	442	Q	CG	286	530	694	22
	442	Q	CD	300	529	700	26
	442	Q	OE1	308	539	701	28
	442	Q	NE2	304	517	703	23
	443	E	N	262	562	720	35
	443	E	CA	254	574	721	37
	443	E	C	249	579	708	35
	443	E	O	250	591	705	35
	443	E	CB	261	585	729	42
	443	E	CG	259	583	745	52
	443	E	CD	269	591	753	58
	443	E	OE1	269	604	751	62
	443	E	OE2	276	586	762	60
	444	Q	N	244	570	699	33
	444	Q	CA	239	573	686	33
	444	Q	C	224	570	684	35
	444	Q	O	220	567	672	38
	444	Q	CB	248	566	676	35
	444	Q	CG	262	573	674	33
	444	Q	CD	271	565	665	38
	444	Q	OE1	268	553	661	35
	444	Q	NE2	283	570	663	34
	445	L	N	216	571	694	31
	445	L	CA	202	569	693	31
	445	L	C	195	580	684	30
	445	L	O	185	577	678	31
	445	L	CB	196	569	706	32
	445	L	CG	189	556	711	33
	445	L	CD1	197	543	708	28
	445	L	CD2	187	557	726	36
	446	E	N	201	592	684	28
	446	E	CA	195	603	676	31
	446	E	C	202	605	663	29
	446	E	O	199	615	656	28
	446	E	CB	195	616	684	39
	446	E	CG	203	615	698	51
	446	E	CD	218	616	696	56
	446	E	OE1	224	606	692	53
	446	E	OE2	224	626	700	60
	447	K	N	210	596	659	28
	447	K	CA	217	597	646	29
	447	K	C	208	591	635	26
	447	K	O	205	579	635	25
	447	K	CB	230	589	647	28
	447	K	CG	240	592	635	32
	447	K	CD	250	581	635	34
	447	K	CE	259	583	623	36
	447	K	NZ	268	571	622	42
	448	A	N	204	599	625	24
	448	A	CA	195	594	614	24
	448	A	C	203	584	606	23
	448	A	O	215	586	603	25
	448	A	CB	191	606	606	22
	449	L	N	197	573	603	24
	449	L	CA	203	562	595	26
	449	L	C	194	560	583	27
	449	L	O	182	561	583	28
	449	L	CB	204	549	603	24
	449	L	CG	214	548	614	21
	449	L	CD1	213	534	620	17
	449	L	CD2	228	550	609	21
	450	D	N	201	556	571	26
	450	D	CA	193	553	559	25
	450	D	C	189	539	559	23
	450	D	O	196	530	561	22
	450	D	CB	202	556	546	29
	450	D	CG	205	570	544	30
	450	D	OD1	196	579	547	32
	450	D	OD2	216	573	539	34
	451	C	N	176	537	555	23
	451	C	CA	170	524	554	24
	451	C	C	161	524	542	22
	451	C	O	159	535	536	21
	451	C	CB	162	520	566	28
	451	C	SG	149	531	571	30
	452	Q	N	156	513	538	22
	452	Q	CA	147	513	526	24
	452	Q	C	133	506	529	22
	452	Q	O	133	496	536	20
	452	Q	CB	154	506	514	22
	452	Q	CG	165	515	509	30
	452	Q	CD	170	511	496	36
	452	Q	OE1	169	499	492	35
	452	Q	NE2	176	521	488	34
	453	I	N	123	512	524	22
	453	I	CA	109	506	525	21
	453	I	C	103	506	511	19
	453	I	O	101	517	505	19
	453	I	CB	101	516	534	21
	453	I	CG1	107	515	549	20
	453	I	CG2	86	512	534	22
	453	I	CD1	103	527	557	22
	454	Y	N	100	494	506	22
	454	Y	CA	95	492	492	25
	454	Y	C	103	499	482	26
	454	Y	O	99	505	472	24
	454	Y	CB	80	497	491	24
	454	Y	CG	69	489	498	21
	454	Y	CD1	72	476	502	20
	454	Y	CD2	57	494	501	22
	454	Y	CE1	62	468	509	28
	454	Y	CE2	47	487	508	23
	454	Y	CZ	50	474	512	27
	454	Y	OH	40	467	519	25
	455	G	N	117	497	484	26
	455	G	CA	126	503	474	20
	455	G	C	130	517	476	18
	455	G	O	140	522	470	24
	456	A	N	122	525	483	19
	456	A	CA	125	539	485	18
	456	A	C	134	541	497	20
	456	A	O	133	534	507	16
	456	A	CB	112	548	486	17
	457	C	N	143	551	497	19
	457	C	CA	152	554	507	23
	457	C	C	147	564	517	20
	457	C	O	143	576	513	20
	457	C	CB	166	557	502	26
	457	C	SG	178	560	516	39
	458	Y	N	148	561	530	22
	458	Y	CA	144	570	541	19
	458	Y	C	155	571	551	20
	458	Y	O	162	562	554	21
	458	Y	CB	131	564	548	20
	458	Y	CG	119	563	539	20
	458	Y	CD1	117	552	532	21
	458	Y	CD2	110	574	539	20
	458	Y	CE1	105	550	524	24
	458	Y	CE2	99	573	531	25
	458	Y	CZ	96	561	523	27
	458	Y	OH	85	560	515	34
	459	S	N	156	583	556	20
	459	S	CA	166	586	567	22
	459	S	C	157	587	579	23
	459	S	O	149	595	580	24
	459	S	CB	173	600	564	20
	459	S	OG	182	603	574	30
	460	I	N	160	578	589	21
	460	I	CA	152	577	601	23
	460	I	C	161	576	614	24
	460	I	O	171	569	614	24
	460	I	CB	143	564	600	21
	460	I	CG1	132	567	590	19
	460	I	CG2	137	561	614	18
	460	I	CD1	124	555	586	16
	461	E	N	157	584	624	24
	461	E	CA	163	584	637	26
	461	E	C	158	572	645	25
	461	E	O	146	571	647	23
	461	E	CB	161	596	645	27
	461	E	CG	164	609	638	32
	461	E	CD	166	621	648	35
	461	E	OE1	162	620	660	38
	461	E	OE2	173	631	644	39
	462	P	N	167	563	651	24
	462	P	CA	162	552	659	24
	462	P	C	153	555	671	25
	462	P	O	144	547	674	22
	462	P	CB	175	545	663	20
	462	P	CG	184	547	651	17
	462	P	CD	181	562	648	19
	463	L	N	154	567	676	25
	463	L	CA	146	572	687	28
	463	L	C	131	573	683	30
	463	L	O	122	573	692	30
	463	L	CB	151	585	693	27
	463	L	CG	163	586	702	31
	463	L	CD1	166	600	707	31
	463	L	CD2	162	577	714	27
	464	D	N	129	574	670	30
	464	D	CA	115	576	665	26
	464	D	C	107	563	663	25
	464	D	O	95	563	660	24
	464	D	CB	115	583	652	27
	464	D	CG	117	598	653	27
	464	D	OD1	111	604	662	29
	464	D	OD2	125	604	645	35
	465	L	N	114	551	665	21
	465	L	CA	108	538	663	21
	465	L	C	95	536	670	24
	465	L	O	86	530	665	25
	465	L	CB	118	527	665	20
	465	L	CG	129	525	654	25
	465	L	CD1	140	516	659	18
	465	L	CD2	122	520	642	22
	466	P	N	94	540	683	26
	466	P	CA	81	538	691	25
	466	P	C	69	544	683	23
	466	P	O	59	537	681	23
	466	P	CB	84	545	704	24
	466	P	CG	98	543	706	25
	466	P	CD	104	546	692	26
	467	Q	N	70	556	679	22
	467	Q	CA	60	563	672	26
	467	Q	C	57	557	658	29
	467	Q	O	46	554	654	29
	467	Q	CB	63	578	670	26
	467	Q	CG	64	585	683	39
	467	Q	CD	79	590	685	45
	467	Q	OE1	81	602	682	51
	467	Q	NE2	88	581	689	44
	468	I	N	68	554	650	27
	468	I	CA	67	548	637	25
	468	I	C	59	535	638	26
	468	I	O	50	532	630	29
	468	I	CB	81	546	630	22
	468	I	CG1	88	559	628	21
	468	I	CG2	79	539	617	18
	468	I	CD1	102	558	624	20
	469	I	N	63	527	648	23
	469	I	CA	57	514	650	21
	469	I	C	42	515	653	23
	469	I	O	34	508	648	22
	469	I	CB	64	505	660	22
	469	I	CG1	78	502	655	20
	469	I	CG2	57	492	662	21
	469	I	CD1	87	494	664	18
	470	E	N	38	524	662	25
	470	E	CA	25	526	666	28
	470	E	C	16	530	654	26
	470	E	O	5	525	652	28
	470	E	CB	23	537	677	29
	470	E	CG	9	538	683	31
	470	E	CD	6	551	691	32
	470	E	OE1	15	556	698	28
	470	E	OE2	−5	555	691	31
	471	R	N	21	540	647	27
	471	R	CA	14	545	635	27
	471	R	C	11	534	624	28
	471	R	O	1	535	617	30
	471	R	CB	21	557	629	25
	471	R	CG	21	570	637	30
	471	R	CD	8	577	635	32
	471	R	NE	4	579	621	33
	471	R	CZ	7	589	614	34
	471	R	NH1	14	600	619	32
	471	R	NH2	4	590	601	36
	472	L	N	21	525	622	28
	472	L	CA	19	515	612	26
	472	L	C	13	501	617	27
	472	L	O	7	494	609	28
	472	L	CB	33	510	607	25
	472	L	CG	44	520	603	26
	472	L	CD1	54	512	595	25
	472	L	CD2	39	532	595	26
	473	H	N	16	498	629	27
	473	H	CA	11	485	635	25
	473	H	C	2	486	646	25
	473	H	O	−4	477	650	24
	473	H	CB	23	476	639	23
	473	H	CG	33	474	628	22
	473	H	ND1	32	464	619	21
	473	H	CD2	45	480	626	21
	473	H	CE1	43	464	611	20
	473	H	NE2	51	474	615	19
	474	G	N	1	498	652	25
	474	G	CA	−7	501	663	29
	474	G	C	0	497	676	32
	474	G	O	10	491	676	32
	475	L	N	−7	499	687	32
	475	L	CA	−1	496	700	27
	475	L	C	0	481	703	25
	475	L	O	9	477	711	26
	475	L	CB	−9	502	712	26
	475	L	CG	−8	517	713	25
	475	L	CD1	−18	522	723	28
	475	L	CD2	6	520	717	27
	476	S	N	−7	472	696	24
	476	S	CA	−6	458	698	25
	476	S	C	7	452	694	28
	476	S	O	11	442	699	29
	476	S	CB	−17	450	690	25
	476	S	OG	−15	453	676	30
	477	A	N	14	460	686	28
	477	A	CA	28	456	682	26
	477	A	C	37	455	694	25
	477	A	O	47	447	694	28
	477	A	CB	33	465	672	24
	478	F	N	34	463	705	23
	478	F	CA	42	463	717	25
	478	F	C	37	452	727	27
	478	F	O	43	450	737	30
	478	F	CB	41	476	723	20
	478	F	CG	45	488	714	23
	478	F	CD1	57	486	706	20
	478	F	CD2	38	499	713	19
	478	F	CE1	61	496	698	15
	478	F	CE2	42	510	705	19
	478	F	CZ	54	508	697	14
	479	S	N	26	445	724	28
	479	S	CA	20	435	733	28
	479	S	C	17	421	729	26
	479	S	O	11	413	736	25
	479	S	CB	7	441	740	29
	479	S	OG	3	453	734	35
	480	L	N	21	418	717	26
	480	L	CA	18	405	712	26
	480	L	C	25	394	719	26
	480	L	O	36	395	724	28
	480	L	CB	20	403	697	27
	480	L	CG	13	413	688	28
	480	L	CD1	16	410	673	26
	480	L	CD2	−1	412	690	28
	481	H	N	18	382	721	24
	481	H	CA	23	371	728	27
	481	H	C	17	358	723	27
	481	H	O	8	359	714	27
	481	H	CB	21	372	743	27
	481	H	CG	7	372	747	26
	481	H	ND1	0	361	751	25
	481	H	CD2	−1	383	749	27
	481	H	CE1	−12	364	754	21
	481	H	NE2	−13	377	753	22
	482	S	N	21	347	728	30
	482	S	CA	15	334	724	31
	482	S	C	16	333	709	33
	482	S	O	5	333	702	33
	482	S	CB	1	332	730	33
	482	S	OG	1	331	744	34
	483	Y	N	28	332	704	31
	483	Y	CA	30	331	690	26
	483	Y	C	28	316	686	27
	483	Y	O	29	308	695	28
	483	Y	CB	45	335	687	24
	483	Y	CG	47	350	687	20
	483	Y	CD1	45	358	676	18
	483	Y	CD2	52	356	699	16
	483	Y	CE1	47	371	676	15
	483	Y	CE2	54	370	699	16
	483	Y	CZ	51	377	688	15
	483	Y	OH	54	390	688	16
	484	S	N	25	314	674	26
	484	S	CA	22	300	669	28
	484	S	C	34	291	670	29
	484	S	O	45	296	668	32
	484	S	CB	16	300	655	29
	484	S	OG	26	302	645	28
	485	P	N	33	278	673	29
	485	P	CA	43	268	674	29
	485	P	C	52	268	661	29
	485	P	O	64	267	662	28
	485	P	CB	36	255	676	28
	485	P	CG	24	259	684	32
	485	P	CD	20	272	677	31
	486	G	N	45	270	650	29
	486	G	CA	52	270	637	26
	486	G	C	61	281	636	25
	486	G	O	73	279	632	28
	487	E	N	57	293	640	22
	487	E	CA	66	305	640	23
	487	E	C	78	303	650	26
	487	E	O	89	305	646	25
	487	E	CB	57	317	644	20
	487	E	CG	64	331	643	25
	487	E	CD	72	334	629	23
	487	E	OE1	70	326	619	23
	487	E	OE2	79	343	628	22
	488	I	N	75	299	662	26
	488	I	CA	85	297	672	25
	488	I	C	95	287	667	26
	488	I	O	108	289	668	25
	488	I	CB	79	292	686	25
	488	I	CG1	70	303	691	26
	488	I	CG2	90	289	696	26
	488	I	CD1	62	299	703	26
	489	N	N	91	276	662	26
	489	N	CA	100	265	657	29
	489	N	C	109	270	645	31
	489	N	O	120	265	644	33
	489	N	CB	92	253	653	34
	489	N	CG	88	245	666	40
	489	N	OD1	95	243	675	43
	489	N	ND2	75	240	665	42
	490	R	N	104	279	637	30
	490	R	CA	111	284	626	28
	490	R	C	122	293	631	26
	490	R	O	134	292	626	23
	490	R	CB	103	291	615	24
	490	R	CG	111	297	603	25
	490	R	CD	103	301	591	20
	490	R	NE	94	312	595	22
	490	R	CZ	85	317	586	21
	490	R	NH1	83	312	574	26
	490	R	NH2	76	327	590	19
	491	V	N	119	302	640	26
	491	V	CA	129	312	645	25
	491	V	C	139	303	653	25
	491	V	O	151	304	649	24
	491	V	CB	122	322	655	25
	491	V	CG1	133	331	661	25
	491	V	CG2	112	331	647	23
	492	A	N	135	294	661	25
	492	A	CA	144	286	669	26
	492	A	C	154	278	660	28
	492	A	O	166	277	664	25
	492	A	CB	137	276	678	26
	493	S	N	149	272	649	28
	493	S	CA	158	264	640	28
	493	S	C	168	273	633	27
	493	S	O	180	270	631	27
	493	S	CB	150	256	630	30
	493	S	OG	142	246	637	44
	494	C	N	164	285	630	26
	494	C	CA	172	295	623	27
	494	C	C	184	299	632	27
	494	C	O	195	301	628	24
	494	C	CB	164	307	619	25
	494	C	SG	173	321	612	32
	495	L	N	181	301	645	26
	495	L	CA	192	305	655	25
	495	L	C	202	294	656	28
	495	L	O	214	297	656	30
	495	L	CB	186	309	668	23
	495	L	CG	175	319	669	23
	495	L	CD1	173	324	683	23
	495	L	CD2	178	331	659	21
	496	R	N	198	282	657	26
	496	R	CA	207	270	658	28
	496	R	C	216	269	645	27
	496	R	O	228	267	646	26
	496	R	CB	200	257	661	28
	496	R	CG	194	257	675	33
	496	R	CD	187	244	678	31
	496	R	NE	175	241	670	38
	496	R	CZ	163	242	674	41
	496	R	NH1	160	246	686	46
	496	R	NH2	153	240	665	40
	497	K	N	210	271	634	30
	497	K	CA	217	271	621	27
	497	K	C	228	281	619	26
	497	K	O	239	278	616	25
	497	K	CB	206	273	610	27
	497	K	CG	212	274	596	26
	497	K	CD	201	275	585	27
	497	K	CE	194	288	586	26
	497	K	NZ	184	290	575	27
	498	L	N	224	294	623	26
	498	L	CA	233	305	622	25
	498	L	C	243	306	634	25
	498	L	O	253	312	634	22
	498	L	CB	225	318	621	27
	498	L	CG	221	323	607	28
	498	L	CD1	217	313	597	29
	498	L	CD2	209	333	609	24
	499	G	N	239	299	645	25
	499	G	CA	247	300	657	23
	499	G	C	245	313	665	23
	499	G	O	254	320	670	22
	500	V	N	232	317	666	23
	500	V	CA	227	329	673	25
	500	V	C	223	324	686	25
	500	V	O	216	313	687	27
	500	V	CB	215	335	665	23
	500	V	CG1	210	347	673	20
	500	V	CG2	219	339	651	22
	501	P	N	226	331	697	26
	501	P	CA	221	327	711	28
	501	P	C	206	325	711	28
	501	P	O	198	332	705	30
	501	P	CB	226	339	719	24
	501	P	CG	238	344	712	23
	501	P	CD	233	344	698	25
	502	P	N	201	315	719	27
	502	P	CA	187	312	720	27
	502	P	C	179	323	725	26
	502	P	O	184	332	732	26
	502	P	CB	187	299	729	27
	502	P	CG	200	301	737	28
	502	P	CD	209	305	727	26
	503	L	N	166	324	722	26
	503	L	CA	157	334	727	25
	503	L	C	158	338	742	27
	503	L	O	156	350	745	27
	503	L	CB	143	332	722	25
	503	L	CG	140	332	707	22
	503	L	CD1	126	327	705	24
	503	L	CD2	141	347	702	17
	504	R	N	160	328	751	28
	504	R	CA	160	331	765	28
	504	R	C	172	341	768	27
	504	R	O	171	349	777	27
	504	R	CB	161	318	773	30
	504	R	CG	172	309	768	36
	504	R	CD	172	296	777	39
	504	R	NE	180	286	771	45
	504	R	CZ	193	286	771	47
	504	R	NH1	200	296	776	50
	504	R	NH2	200	276	765	48
	505	V	N	183	340	761	26
	505	V	CA	195	348	763	24
	505	V	C	191	363	759	24
	505	V	O	194	372	766	25
	505	V	CB	207	344	754	21
	505	V	CG1	218	354	755	14
	505	V	CG2	212	330	760	17
	506	W	N	183	364	748	22
	506	W	CA	179	377	743	20
	506	W	C	169	384	753	20
	506	W	O	170	396	755	20
	506	W	CB	173	376	729	20
	506	W	CG	183	373	719	14
	506	W	CD1	184	361	713	13
	506	W	CD2	193	381	714	13
	506	W	NE1	195	361	704	13
	506	W	CE2	201	374	705	14
	506	W	CE3	197	394	717	14
	506	W	CZ2	212	379	699	14
	506	W	CZ3	208	400	710	17
	506	W	CH2	216	392	701	10
	507	R	N	161	376	760	22
	507	R	CA	151	381	770	22
	507	R	C	159	387	782	21
	507	R	O	156	397	787	20
	507	R	CB	141	370	775	27
	507	R	CG	133	374	787	28
	507	R	CD	122	365	790	33
	507	R	NE	110	369	782	38
	507	R	CZ	105	362	772	35
	507	R	NH1	110	350	769	37
	507	R	NH2	94	367	766	35
	508	H	N	170	380	785	23
	508	H	CA	179	384	796	26
	508	H	C	185	397	792	24
	508	H	O	185	407	800	23
	508	H	CB	189	374	800	32
	508	H	CG	197	376	812	38
	508	H	ND1	196	368	823	44
	508	H	CD2	204	387	817	40
	508	H	CE1	202	373	834	44
	508	H	NE2	208	385	830	41
	509	R	N	191	398	780	22
	509	R	CA	197	410	775	19
	509	R	C	187	422	774	18
	509	R	O	191	433	776	16
	509	R	CB	204	408	762	21
	509	R	CG	215	397	762	20
	509	R	CD	222	397	749	22
	509	R	NE	234	387	749	22
	509	R	CZ	239	382	739	22
	509	R	NH1	235	385	727	26
	509	R	NH2	249	373	741	21
	510	A	N	175	419	770	19
	510	A	CA	165	429	768	18
	510	A	C	162	437	780	19
	510	A	O	159	449	780	22
	510	A	CB	152	423	762	17
	511	R	N	162	430	792	25
	511	R	CA	159	437	805	26
	511	R	C	170	447	808	24
	511	R	O	167	458	812	26
	511	R	CB	158	426	816	27
	511	R	CG	146	418	816	30
	511	R	CD	147	407	826	38
	511	R	NE	134	401	828	45
	511	R	CZ	132	388	830	51
	511	R	NH1	142	379	830	54
	511	R	NH2	119	383	831	49
	512	S	N	183	443	805	23
	512	S	CA	194	452	807	22
	512	S	C	193	464	797	20
	512	S	O	193	476	801	19
	512	S	CB	207	445	804	21
	512	S	OG	218	453	801	26
	513	V	N	191	461	784	21
	513	V	CA	190	472	774	20
	513	V	C	178	481	778	16
	513	V	O	179	493	776	21
	513	V	CB	187	466	759	22
	513	V	CG1	184	477	749	17
	513	V	CG2	199	458	754	23
	514	R	N	167	475	783	18
	514	R	CA	156	483	787	20
	514	R	C	158	492	798	18
	514	R	O	155	504	797	20
	514	R	CB	145	473	791	21
	514	R	CG	131	479	795	21
	514	R	CD	121	469	798	28
	514	R	NE	114	472	811	36
	514	R	CZ	107	483	813	37
	514	R	NH1	105	492	804	42
	514	R	NH2	102	485	825	41
	515	A	N	165	488	809	24
	515	A	CA	168	496	820	22
	515	A	C	178	507	816	22
	515	A	O	177	518	821	24
	515	A	CB	175	487	831	22
	516	R	N	187	504	807	24
	516	R	CA	196	514	802	27
	516	R	C	190	526	795	29
	516	R	O	194	537	797	30
	516	R	CB	206	507	793	28
	516	R	CG	220	505	799	29
	516	R	CD	224	490	799	24
	516	R	NE	229	485	786	29
	516	R	CZ	237	492	778	30
	516	R	NH1	242	504	781	32
	516	R	NH2	241	486	767	30
	517	L	N	179	522	787	30
	517	L	CA	172	532	780	27
	517	L	C	164	541	789	26
	517	L	O	164	554	788	24
	517	L	CB	162	526	770	26
	517	L	CG	169	519	758	23
	517	L	CD1	159	511	750	21
	517	L	CD2	175	530	749	23
	518	L	N	157	535	799	30
	518	L	CA	149	542	809	31
	518	L	C	158	552	817	32
	518	L	O	154	563	820	34
	518	L	CB	142	533	818	32
	518	L	CG	131	524	812	29
	518	L	CD1	127	513	820	30
	518	L	CD2	119	533	809	30
	519	S	N	171	549	819	35
	519	S	CA	181	557	826	36
	519	S	C	184	570	819	38
	519	S	O	189	579	825	38
	519	S	CB	193	549	829	36
	519	S	OG	191	537	837	41
	520	Q	N	182	570	806	39
	520	Q	CA	186	582	798	40
	520	Q	C	174	592	798	40
	520	Q	O	176	604	795	39
	520	Q	CB	188	578	783	42
	520	Q	CG	196	566	780	47
	520	Q	CD	211	568	783	52
	520	Q	OE1	217	578	778	52
	520	Q	NE2	217	558	790	52
	521	G	N	162	588	802	41
	521	G	CA	151	596	803	40
	521	G	C	147	600	789	43
	521	G	O	151	594	779	44
	522	G	N	139	611	788	44
	522	G	CA	134	616	775	42
	522	G	C	129	605	765	42
	522	G	O	122	596	769	43
	523	R	N	132	607	752	42
	523	R	CA	128	597	742	38
	523	R	C	135	584	743	36
	523	R	O	129	574	738	36
	523	R	CB	128	603	728	39
	523	R	CG	119	615	727	42
	523	R	CD	114	617	713	47
	523	R	NE	125	621	704	51
	523	R	CZ	127	616	692	51
	523	R	NH1	119	607	688	50
	523	R	NH2	137	620	685	48
	524	A	N	146	583	749	30
	524	A	CA	154	571	750	26
	524	A	C	145	562	760	24
	524	A	O	144	550	758	23
	524	A	CB	167	573	756	25
	525	A	N	139	568	770	26
	525	A	CA	131	561	780	27
	525	A	C	119	555	773	25
	525	A	O	115	544	776	25
	525	A	CB	127	570	791	28
	526	T	N	112	563	765	27
	526	T	CA	100	558	758	26
	526	T	C	103	546	749	23
	526	T	O	96	536	749	22
	526	T	CB	94	569	749	27
	526	T	OG1	94	581	756	32
	526	T	CG2	80	566	744	30
	527	C	N	115	545	743	23
	527	C	CA	120	534	735	22
	527	C	C	121	522	745	22
	527	C	O	117	511	741	22
	527	C	CB	133	536	729	24
	527	C	SG	134	546	714	25
	528	G	N	126	524	757	23
	528	G	CA	128	513	766	21
	528	G	C	114	508	771	21
	528	G	O	111	496	771	21
	529	K	N	105	518	774	25
	529	K	CA	92	515	779	28
	529	K	C	83	507	769	29
	529	K	O	76	497	772	29
	529	K	CB	85	527	784	28
	529	K	CG	70	525	788	33
	529	K	CD	64	539	792	37
	529	K	CE	49	537	794	40
	529	K	NZ	43	551	797	40
	530	Y	N	82	512	756	27
	530	Y	CA	74	506	746	25
	530	Y	C	80	494	738	21
	530	Y	O	73	484	737	20
	530	Y	CB	69	516	736	25
	530	Y	CG	59	526	741	25
	530	Y	CD1	62	536	749	30
	530	Y	CD2	45	524	738	26
	530	Y	CE1	53	545	755	29
	530	Y	CE2	36	533	743	29
	530	Y	CZ	40	543	752	31
	530	Y	OH	31	552	757	34
	531	L	N	92	496	734	23
	531	L	CA	99	485	726	21
	531	L	C	102	472	734	20
	531	L	O	102	462	729	19
	531	L	CB	111	490	719	17
	531	L	CG	110	503	711	20
	531	L	CD1	123	506	704	21
	531	L	CD2	99	502	701	19
	532	F	N	105	474	747	21
	532	F	CA	109	462	755	21
	532	F	C	99	459	767	26
	532	F	O	103	452	776	22
	532	F	CB	123	464	760	23
	532	F	CG	133	466	749	20
	532	F	CD1	139	455	743	18
	532	F	CD2	137	478	745	19
	532	F	CE1	147	456	732	17
	532	F	CE2	146	480	734	16
	532	F	CZ	151	469	728	8
	533	N	N	87	462	765	28
	533	N	CA	77	459	776	30
	533	N	C	75	444	777	28
	533	N	O	72	439	787	29
	533	N	CB	63	466	773	33
	533	N	CG	55	469	786	38
	533	N	OD1	46	462	789	40
	533	N	ND2	59	480	792	40
	534	W	N	78	437	765	26
	534	W	CA	77	422	765	23
	534	W	C	87	415	774	27
	534	W	O	85	403	777	27
	534	W	CB	79	417	750	24
	534	W	CG	92	421	744	23
	534	W	CD1	96	432	737	24
	534	W	CD2	105	414	745	20
	534	W	NE1	109	432	734	20
	534	W	CE2	115	421	739	21
	534	W	CE3	108	402	752	19
	534	W	CZ2	128	417	738	19
	534	W	CZ3	122	397	751	20
	534	W	CH2	131	405	744	17
	535	A	N	98	422	777	28
	535	A	CA	108	417	785	30
	535	A	C	106	415	800	32
	535	A	O	111	406	806	32
	535	A	CB	122	424	782	29
	536	V	N	99	425	806	35
	536	V	CA	96	425	820	39
	536	V	C	83	416	824	44
	536	V	O	75	414	815	43
	536	V	CB	94	439	826	40
	536	V	CG1	107	446	828	40
	536	V	CG2	85	447	817	33
	537	K	N	83	411	836	49
	537	K	CA	71	403	840	51
	537	K	C	59	411	843	53
	537	K	O	48	409	839	54
	537	K	CB	75	393	851	53
	537	K	CG	81	399	864	59
	537	K	CD	87	389	873	61
	537	K	CE	98	394	882	62
	537	K	NZ	106	384	888	61
	538	T	N	61	422	851	55
	538	T	CA	50	431	854	55
	538	T	C	51	442	844	54
	538	T	O	60	451	844	52
	538	T	CB	52	437	869	55
	538	T	OG1	53	427	878	51
	538	T	CG2	40	446	872	53
	539	K	N	43	441	834	53
	539	K	CA	42	450	822	53
	539	K	C	36	464	825	53
	539	K	O	27	465	834	54
	539	K	CB	33	443	811	53
	539	K	CG	34	428	810	51
	539	K	CD	46	424	801	50
	539	K	CE	47	409	799	52
	539	K	NZ	57	404	790	52
	540	L	N	41	474	818	50
	540	L	CA	36	487	820	49
	540	L	C	24	491	812	49
	540	L	O	19	483	804	49
	540	L	CB	47	498	817	46
	540	L	CG	59	501	827	47
	540	L	CD1	62	516	825	45
	540	L	CD2	55	498	841	48
	541	K	N	20	504	814	51
	541	K	CA	8	510	808	49
	541	K	C	6	509	793	48
	541	K	O	−1	500	788	47
	541	K	CB	8	525	811	50
	541	K	CG	17	529	823	51
	541	K	CD	18	544	825	53
	541	K	CE	21	549	840	54
	541	K	NZ	9	548	849	48
	542	L	N	14	516	785	48
	542	L	CA	15	517	771	45
	542	L	C	2	523	765	43
	542	L	O	−7	516	761	43
	542	L	CB	18	503	765	40
	542	L	CG	33	501	763	34
	542	L	CD1	41	506	775	31
	542	L	CD2	35	486	761	32
	543	T	N	2	536	765	42
	543	T	CA	−8	544	760	43
	543	T	C	−3	551	748	43
	543	T	O	8	550	744	42
	543	T	CB	−12	554	771	42
	543	T	OG1	0	562	774	40
	543	T	CG2	−17	548	784	41
	544	P	N	−13	556	740	43
	544	P	CA	−8	563	728	44
	544	P	C	1	574	730	45
	544	P	O	0	583	739	45
	544	P	CB	−22	568	722	44
	544	P	CG	−31	557	726	43
	544	P	CD	−27	554	740	42
	545	I	N	12	574	723	44
	545	I	CA	23	584	724	42
	545	I	C	18	596	716	45
	545	I	O	15	596	704	45
	545	I	CB	36	579	717	40
	545	I	CG1	40	565	723	35
	545	I	CG2	47	589	720	39
	545	I	CD1	51	559	715	36
	546	P	N	17	608	723	47
	546	P	CA	12	621	717	48
	546	P	C	19	626	705	51
	546	P	O	13	631	695	51
	546	P	CB	13	630	729	49
	546	P	CG	24	624	737	51
	546	P	CD	20	610	737	47
	547	A	N	33	625	704	52
	547	A	CA	40	629	693	51
	547	A	C	40	620	680	49
	547	A	O	47	623	670	49
	547	A	CB	55	632	697	52
	548	A	N	32	610	681	49
	548	A	CA	31	600	670	49
	548	A	C	23	606	658	51
	548	A	O	26	603	646	51
	548	A	CB	25	587	674	45
	549	S	N	12	613	661	54
	549	S	CA	4	619	651	55
	549	S	C	10	630	643	56
	549	S	O	6	633	632	59
	549	S	CB	−8	624	657	52
	549	S	OG	−6	634	667	52
	550	Q	N	21	636	648	55
	550	Q	CA	29	646	641	56
	550	Q	C	36	641	628	53
	550	Q	O	37	649	618	50
	550	Q	CB	39	653	650	60
	550	Q	CG	35	661	662	66
	550	Q	CD	46	667	670	70
	550	Q	OE1	56	659	673	69
	550	Q	NE2	45	679	674	72
	551	L	N	41	629	629	51
	551	L	CA	48	623	618	50
	551	L	C	41	623	605	50
	551	L	O	30	618	604	50
	551	L	CB	52	608	622	49
	551	L	CG	61	606	634	48
	551	L	CD1	62	591	637	43
	551	L	CD2	75	612	632	46
	552	D	N	48	628	594	48
	552	D	CA	42	628	581	49
	552	D	C	44	614	574	47
	552	D	O	54	612	567	48
	552	D	CB	48	639	573	50
	552	D	CG	41	642	560	52
	552	D	OD1	33	633	555	52
	552	D	OD2	44	652	554	54
	553	L	N	36	604	577	46
	553	L	CA	37	591	572	45
	553	L	C	31	589	558	46
	553	L	O	30	577	554	44
	553	L	CB	33	580	582	43
	553	L	CG	44	573	590	45
	553	L	CD1	53	583	596	40
	553	L	CD2	37	564	600	40
	554	S	N	26	599	552	47
	554	S	CA	19	598	539	50
	554	S	C	30	597	529	50
	554	S	O	41	603	530	54
	554	S	CB	10	610	536	50
	554	S	OG	18	622	535	49
	555	G	N	28	588	519	48
	555	G	CA	38	586	509	42
	555	G	C	46	574	512	39
	555	G	O	54	569	504	39
	556	W	N	44	568	524	35
	556	W	CA	52	557	529	37
	556	W	C	48	544	522	38
	556	W	O	56	536	517	39
	556	W	CB	51	555	544	35
	556	W	CG	62	561	551	35
	556	W	CD1	66	574	549	32
	556	W	CD2	70	556	561	33
	556	W	NE1	77	577	558	33
	556	W	CE2	79	566	566	34
	556	W	CE3	70	543	568	30
	556	W	CZ2	88	564	576	33
	556	W	CZ3	79	541	578	34
	556	W	CH2	88	551	582	35
	557	F	N	35	541	521	33
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	557	F	C	20	533	504	30
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	557	F	CG	31	517	537	28
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	557	F	CE1	50	505	545	25
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	568	H	C	130	613	527	46
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	1365	X	OW	−46	405	−346	30
	1366	X	OW	332	704	344	28
	1367	X	OW	300	535	329	38
	1368	X	OW	14	241	130	32
	1369	X	OW	100	661	49	27
	1370	X	OW	−118	458	359	59
	1371	X	OW	227	317	496	25
	1372	X	OW	367	468	634	30
	1373	X	OW	−130	531	279	27
	1374	X	OW	7	524	−171	34
	1375	X	OW	130	525	124	27
	1376	X	OW	247	528	789	33
	1377	X	OW	2	156	439	55
	1378	X	OW	158	237	−70	29
	1379	X	OW	119	168	74	28
	1380	X	OW	−66	610	424	38
	1381	X	OW	146	720	297	53
	1382	X	OW	73	600	104	28
	1383	X	OW	350	547	796	38
	1384	X	OW	−69	651	−53	29
	1385	X	OW	−134	475	301	46
	1386	X	OW	−308	542	−372	30
	1387	X	OW	345	361	712	50
	END
	The following table contains one line for each atom in one HCV NS5B monomer as well as solvent molecules. The columns are: 1) residue number, 2) 1-letter amino acid code, 3) atom name, 4) x-coordinate multiPlied by 10, 5) y-coordinate multiPlied by 10, 6) z-coordinate multiPlied by 10, and 7) B-factor. The
	# coordinates of the second monomer (x2, y2, z2) are related to the coordinates of the first monomer (x1, y1, z1) listed below according to the following oPeration:
	x1 = x, × a11 + y1 × a12 + z1 × a13 + t1y2 = x, × a21 + y1 × a22 + z1 × a23 + t2z2 = x, × a3l + y1 × a32 + z1 × a33 + t3 where
	a11 a12 a13 −0.99978 0.01956 0.00754
	a21 a22 a23 = 0.01940 0.99961 −0.01986
	a31 a32 a33−0.00793 −0.01971 −0.99977 and
	t1 t2 t3 = −1.37838 0.34470 41.27925
	The noncrystallograPhic oPeration described above should only be aPPlied to the HCV NS5B Protein atoms (i.e. residues 7 through 569). Following the Protein atoms are listed all discrete solvent molecules (residue X, atom OW) which were modeled into the asymmetric unit.

[0093]

Claims

1. A crystalline composition comprising a HCV NS5B polypeptide.

2. The composition of claim 1 wherein the HCV NS5B polypeptide comprises tNS5B.

3. A composition comprising a NS5B protein having at least one amino acid substitution at position 335, 344 or 550 of SEQ ID NO: 1.

4. The composition according to claim 3 wherein the amino acid substitution at position 335 is a threonine to a valine substitution.

5. The composition according to claim 3, wherein the amino acid substitution at position 344 is a valine to an alanine substitution.

6. The composition according to claim 3, wherein the amino acid substitution at position 550 is an arginine to a glutamine substitution.

7. A composition comprising a NS5B protein having at least one amino acid substitution at position 335, 344 or 550 of a histidine-tagged NS5B protein.

8. The composition according to claim 7, wherein the NS5B protein comprises SEQ ID NO: 1.

9. A method of preparing purified, crystalline HCV NS5B comprising the steps of: (a) stabilizing a NS5B protein preparation in a solution containing a protein stabilizing agent; (b) subjecting the NS5B protein preparation to cation exchange chromatography in a buffer containing glycine; and (c) allowing crystals to form in a precipitant containing a protein stabilizing agent, a salt and polyethylene glycol under conditions in which crystallization occurs.

10. The method of claim 9 wherein the NS5B protein preparation comprises tNS5B.

11. The method of claim 9 wherein the glycine is removed from the NS5B protein preparation after cation exchange chromatography.

12. The method of claim 11, wherein the glycine is removed by dialysis.

13. The method of claim 9 wherein the crystals are allowed to form using a microbatch method.

14. The method of claim 9, wherein the crystals are allowed to form using vapor diffusion.

15. The method of claim 9, wherein the protein stabilizing agent is glycerol.

16. The method of claim 15, wherein the glycerol is provided at a concentration of 10% (volume/volume).

17. The method of claim 9, wherein glycine is provided at a concentration of one molar.

18. The method of claim 9, wherein the polyethylene glycol has a molecular weight of 4000-5000 daltons.

19. A machine-readable data storage medium, comprising a data storage material encoded with machine readable data, wherein the data is defined by the structure coordinates of a NS5B polypeptide according to Table 1, or a homologue thereof wherein said homologue comprises alpha carbon atoms that have a root mean square deviation between equivalent alpha carbon atoms of the polypeptide of not more than 3.0 Å.

20. A method of obtaining structural information concerning a molecule of unknown structure by using the structure coordinates set forth in Table 1, comprising the steps of: (a) generating x-ray diffraction data from said crystallized molecule; and (b) applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1 to said x-ray diffraction pattern to generate a three-dimensional electron density map of at least a portion of the molecule.

21. The method of claim 20, wherein the molecule is a polymerase.

22. A method of obtaining structural information concerning a molecular complex of unknown structure by using the structure coordinates set forth in Table 1, comprising the steps of: (a) generating x-ray diffraction data from said crystallized molecule; and (b) applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1 to said x-ray diffraction pattern to generate a three-dimensional electron density map of at least a portion of the molecule.

23. The method of claim 22, wherein the molecular complex contains a NS5B polypeptide.