Crystal structure

FIELD OF THE INVENTION

[0002] The present invention relates to the enzyme pantothenate synthetase, and in particular its crystal structure and the use of this structure in drug discovery.

BACKGROUND OF THE INVENTION

[0003] Pantothenic acid (vitamin B5) is found in coenzyme A (CoA) and the acyl carrier protein (ACP), both of which are involved in fatty acid metabolism.

[0004] Pantothenic acid can be synthesised by plants and microorganisms but animals are apparently unable to make the vitamin, and require it in their diet. However, all organisms are able to convert pantothenic acid to its metabolically active form, coenzyme A.

[0005] The pathway for the synthesis of pantothenic acid is shown in FIG. 1. It provides a potential target for the treatment of infectious disease, since inhibitors of the pathway should be damaging to bacteria and fungi but not to human or animal subjects infected by bacteria.

[0006] Of specific interest is pantothenate synthetase (D-pantoate: β-alanine ligase (AMP-forming); EC 6.3.2.1). This enzyme catalyses the condensation between β-alanine and pantoic acid, the final steps in pantothenic acid biosynthesis. Inhibitors (whether competitive, non-competitive, uncompetitive or irreversible) of pantothenate synthetase would be of significant technical and commercial interest.

[0007] Purification of pantothenate synthetase (PS) to homogeneity was achieved by Miyatake et al., (J. Biochem., 79, (1976), 673-678). The enzyme was reported to require stoichiometric amounts of ATP as an energy source which is hydrolysed to AMP and inorganic pyrophosphate. The mechanism of the enzymic reaction involves pantoate adenylate as an intermediate.

[0008] However, until now no one has successfully determined the structure of PS. This has prevented PS inhibitors being developed via structure-based drug design methodologies. Knowledge of the structure of PS would significantly assist the rational design of novel therapeutics based on PS inhibitors.

SUMMARY OF THE INVENTION

[0009] The present invention is at least partly based on overcoming several technical hurdles: we have (i) produced PS crystals of suitable quality, including crystals of selenium atom PS derivatives, for performing X-ray diffraction analyses, (ii) collected X-ray diffraction data from the crystals, (iii) determined a high resolution three-dimensional X-ray crystal structure of PS (e.g. a structure having a resolution which is better, that is numerically lower, than 2 Å), and (iv) identified sites on the enzyme which are likely to be involved in the enzymic reaction.

[0010] In general aspects, the present invention is concerned with identifying or obtaining agent compounds (especially inhibitors of PS) for modulating PS activity, and in preferred embodiments identifying or obtaining actual agent compounds/inhibitors. Crystal structure information presented herein is useful in designing potential inhibitors and modelling them or their potential interaction with the PS binding cavity. Potential inhibitors may be brought into contact with PS to test for ability to interact with the PS binding cavity. Actual inhibitors may be identified from among potential inhibitors synthesized following design and model work performed in silico. An inhibitor identified using the present invention may be formulated into a composition, for instance a composition comprising a pharmaceutically acceptable excipient, and may be used in the manufacture of a medicament for use in a method of treatment. These and other aspects and embodiments of the present invention are discussed below.

[0011] In a first aspect, the present invention provides a crystal of PS. The crystal may have unit cell dimensions of a=66.0 Å±5%, b=78.1 Å±5%, c=77.1 Å±5% and β=103.7°±5%. Preferably a=66.0±0.2 Å, b=78.1±0.2 Å, c=77.1±0.2 Å and β=103.7±0.2°. Preferably the PS is a dimer. Preferably the crystal of PS has the monoclinic point group 2, and more preferably the space group P21.

[0012] In a further aspect, the present invention provides a crystal of PS which diffracts X-rays for the determination of atomic coordinates of PS to a resolution of better than 2 Å.

[0013] In a further aspect, the invention also provides a crystal of PS having the three dimensional atomic coordinates of Table 1. An advantageous feature of the structure defined by the atomic coordinates is that it has a high resolution, of about 1.7 Å.

[0014] The coordinates of Table 1 provide a measure of atomic location in Angstroms, to a third decimal place. The coordinates are a relative set of positions that define a shape in three dimensions, but the skilled person would understand that an entirely different set of coordinates having a different origin and/or axes could define a similar or identical shape. Furthermore, the skilled person would understand that varying the relative atomic positions of the atoms of the structure so that the root mean square deviation of the residue backbone atoms (i.e. the nitrogen-carbon-carbon backbone atoms of the protein amino acid residues) is less than 1.5 Å (preferably less than 1.0 Å and more preferably less than 0.5 Å) when superimposed on the coordinates provided in Table 1 for the residue backbone atoms, will generally result in a structure which is substantially the same as the structure of Table 1 in terms of both its structural characteristics and potency for structure-based design of PS inhibitors. Likewise the skilled person would understand that changing the number and/or positions of the water molecules and/or substrate molecules of Table 1 will not generally affect the potency of the structure for structure-based design of PS inhibitors. Thus for the purposes described herein as being aspects of the present invention, it is within the scope of the invention if: the Table 1 coordinates are transposed to a different origin and/or axes; the relative atomic positions of the atoms of the structure are varied so that the root mean square deviation of residue backbone atoms is less than 1.5 A (preferably less than 1.0 Å and more preferably less than 0.5 Å) when superimposed on the coordinates provided in Table 1 for the residue backbone atoms; and/or the number and/or positions of water molecules and/or substrate molecules is varied. Reference herein to the coordinate data of Table 1 thus includes the coordinate data in which one or more individual values of the Table are varied in this way. By “root mean square deviation” we mean the square root of the arithmetic mean of the squares of the deviations from the mean.

[0015] Thus, for example, varying the atomic positions of the atoms of the structure by up to about 0.2 Å in any direction will result in a structure which is substantially the same as the structure of Table 1 in terms of both its structural characteristics and utility e.g. for structure-based drug design.

[0016] Also, modifications in the PS crystal structure due to e.g. mutations, additions, substitutions, and/or deletions of amino acid residues (including the deletion of one or more PS protomers) could account for variations in the PS atomic coordinates. However, atomic coordinate data of PS modified so that a ligand that bound to one or more binding sites of PS would be expected to bind to the corresponding binding sites of the modified PS are, for the purposes described herein as being aspects of the present invention, also within the scope of the invention. Reference herein to the coordinates of Table 1 thus includes the coordinates modified in this way. Preferably, the modified coordinate data define at least one PS binding cavity.

[0017] The provision of the high resolution structure of Table 1 provides those of skill in the art with a detailed insight into the mechanisms of action of PS. This insight provides a means to design new antibacterial agents which have the potential to inhibit the process of pantothenate synthesis in bacteria and fungi, or to modulate the activity of the enzyme, for example such that the enzyme works more effectively on prodrugs which are converted by PS into an antibacterial drug.

[0018] The present invention contemplates also “mutants”, wherein by a “mutant” we mean a polypeptide which is obtained by replacing at least one amino acid residue in PS with a different amino acid residue and/or by adding and/or deleting amino acid residues within PS or at the N- and/or C-terminus of PS and which has substantially the same three-dimensional structure as PS from which it is derived. By having substantially the same three-dimensional structure is meant having a set of atomic structure co-ordinates that have a root mean square deviation of less than or equal to about 2.0 Å when superimposed with the atomic structure co-ordinates of the PS from which the mutant is derived when at least about 50% to 100% of the Ca atoms of the PS are included in the superposition.

[0019] To produce mutants, amino acids present in PS can be replaced by other amino acids having similar properties, for example hydrophobicity, hydrophobic moment, propensity to form or break α-helical or β-sheet structures, and so on. Substitutional variants of a protein are those in which at least one amino acid in the protein sequence has been removed and a different residue inserted in its place. Amino acid substitutions are typically of single residues but may be clustered depending on functional constraints e.g. at a crystal contact. Preferably amino acid substitutions will comprise conservative amino acid substitutions. Insertional amino acid variants are those in which one or more amino acids are introduced. This can be amino-terminal and/or carboxy-terminal fusion as well as intrasequence.

[0020] Thus the previous aspects of the invention relating to crystals of PS, may be extended to crystals of mutant PS.

[0021] In a further aspect, the invention provides a method for crystallizing a selenium atom PS derivative which comprises producing PS by recombinant production in a bacterial host (e.g. E.coli) in the presence of selenomethionine, recovering a selenium atom PS derivative from the host and growing crystals from the recovered selenium atom PS derivative.

[0022] Thus, the selenium atom PS derivative and PS produced by crystallising native PS (see the detailed description below) are provided as crystallised proteins suitable for X-ray diffraction analysis.

[0023] The crystals may be grown by any suitable method, e.g. the hanging drop method.

[0024] In a further aspect, the invention provides a method for growing a crystal of PS, which method comprises growing the crystal by vapour diffusion from a solution comprising a 1:1 mixture of a reservoir buffer with PS at a concentration of 20 mg/ml, wherein the reservoir buffer contains 4-7 weight % Polyethylene Glycol 4000 and 50 mM Tris/HCl buffer at pH 8.

[0025] In a further aspect, the invention provides a method for growing a crystal of PS selenium atom derivative, which method comprises growing the crystal by vapour diffusion from a solution comprising a 1:1 mixture of a reservoir buffer with PS selenium atom derivative at a concentration of 20 mg/ml, wherein the reservoir buffer contains 4-7 weight % Polyethylene Glycol 4000, 2 mM DTT and 50 mM Tris/HCl buffer at pH 8.

[0026] To the extent that the present invention relates to mutant, homologue, analogue and chimaera proteins of PS, crystals of such proteins may be formed. The skilled person would recognize that the conditions provided herein for crystallising PS may be used to form such crystals. Alternatively, the skilled person would use the conditions as a basis for identifying modified conditions for forming the crystals.

[0027] The above aspects of the invention, both singly and in combination, all contribute to features of the invention which are advantageous.

[0028] The provision of the crystal structure of PS allows a novel approach for drug discovery for modulators of this enzyme. Accordingly, the invention provides a computer-based method of rational drug design which comprises:

[0029] providing the structure of the PS as defined by the coordinates of Table 1;

[0030] providing the structure of a candidate modulator molecule; and

[0031] fitting the structure of the candidate modulator molecule to the structure of the PS of Table 1.

[0032] In an alternative aspect, the method of the invention may utilise the coordinates of atoms of interest of the PS which are in the vicinity of a putative substrate and/or co-factor binding regions in order to model the pocket in which the substrate or co-factor binds. These coordinates may be used to define a space which is then screened “in silico” against a candidate modulator molecule. Thus the invention provides a computer-based method of rational drug design which comprises:

[0033] providing the coordinates of at least two atoms of the PS of Table 1 (“selected coordinates”);

[0034] providing the structure of a candidate modulator molecule; and

[0035] fitting the structure of the candidate modulator molecule to the selected coordinates of the PS.

[0036] In practice, it will be desirable to model a sufficient number of atoms of the PS as defined by the coordinates of Table 1 which represent a binding pocket. Binding pockets and other features of the interaction of PS with co-factor are described in the detailed description.

[0037] Thus preferably there will be provided the coordinates of at least 5 or 10, more preferably at least 50 and even more preferably at least 100 selected atoms of the PS structure.

[0038] Our structure of PS has allowed us to identify particular sites of interaction of Mg2+, ATP, pantoate and β-alanine. The selected coordinates preferably include at least one of the coordinates defining these particular sites. Residues providing at least some of these sites include Pro28, Met30, Gly31, His34, Asp35, Gly36, His37, Leu40, Asn58, Gln61, Phe62, Tyr71, Arg123, His126, Ile133, Va1134, Leu137, Gly149, Lys151, Asp152, Gln15, Va1175, Ile177, Met178, Ala185, Leu186, Ser187, Ser188, and Arg189.

[0039] As discussed in the detailed description, we believe that: ATP interacts with one or more of Met30, Gly31, His34, Asp35, Gly36, His37, Leu40, Gly149, Lys151, Asp152, Val175, Ile177, Met178, Ala185, Leu186, Ser187, Ser188, and Arg189; Mg2+ interacts with either or both of Tyr71 and Ser188; pantoate interacts with one or more of Pro28, Met30, Asn58, Gln61, Ile133, Val134, Leu137, and Gln155; and β-alanine interacts with one or more of Met30, Phe62, Tyr71, Arg123, and His126.

[0040] In another aspect, the method of the invention may utilise a sub-domain of interest of the PS which is in the vicinity of a region which binds substrate or co-factor. Thus, the invention provides a computer-based method of rational drug design which comprises:

[0041] providing the coordinates of at least a sub-domain of the PS;

[0042] providing the structure of a candidate modulator molecule; and

[0043] fitting the structure of the candidate modulator molecule to the coordinates of the PS sub-domain provided.

[0044] The previous aspects of the invention relate also to fragment linking or fragment growing approaches to rational drug design. Thus the step of providing the structure of a candidate modulator molecule in the previous aspects may be performed by providing the structures of a plurality of molecular fragments and linking the molecular fragments to form a candidate modulator molecule. Furthermore the step of fitting the structure of the candidate modulator molecule in the previous aspects may be performed by fitting the structure of each of the molecular fragments (before or after the molecular fragments are linked together).

[0045] For example, the computer-based method of rational drug design may comprise:

[0046] providing the coordinates of at least two atoms of the PS of Table 1;

[0047] providing the structures of a plurality of molecular fragments;

[0048] fitting the structure of each of the molecular fragments to the selected coordinates of the PS; and

[0049] assembling the molecular fragments into a single molecule to form a candidate modulator molecule.

[0050] A further aspect of the invention provides a compound having a chemical structure selected using the method of any one of the previous aspects, said compound being an inhibitor of PS.

BRIEF DESCRIPTION OF THE DRAWINGS

[0051]
FIG. 1 shows schematically the pathway for the synthesis of pantothenic acid,

[0052]

FIGS. 2

a
-c show the general structure of PS, being respectively (a) a “cartoon” of the dimer, (b) a schematic diagram of the monomer topology with numbering of secondary structures, and (c) a schematic plot of hydrogen bonding patterns between secondary structures,

[0053]
FIG. 3 is a stereo pair of images showing schematically the core of the dimerisation interface,

[0054]
FIG. 4 shows a structure based alignment of the amino acid sequences of PS, QtRS, EtRS, YtRS, CGT and PPAT,

[0055]
FIG. 5 shows a Connolly surface generated around the proposed PS active sites, and

[0056]

FIGS. 6

a
and b show respectively PS-ATP and PS-pantoate binding interactions.

DETAILED DESCRIPTION OF THE INVENTION

[0057] By “fitting”, it is meant determining by automatic, or semi-automatic means, interactions between at least one atom of the candidate and at least one atom of the PS, and e.g. calculating the extent to which such an interaction is stable. Interactions include attraction and repulsion, brought about by charge, steric considerations and the like. Various computer-based methods for fitting are described further herein.

[0058] By “sub-domain” is meant at least one (e.g. one, two, three or four) complete element(s) of secondary structure, i.e. an alpha helix or a beta sheet, as described in the detailed description below.

[0059] By “interaction site” or “site of interaction” is meant a site (such as an atom, a functional group of an amino acid residue, or a plurality of such atoms and/or groups) in a PS binding pocket which may bind to an agent compound such as a candidate inhibitor. Depending on the particular molecule in the cavity, sites may exhibit attractive or repulsive binding interactions, brought about by charge, steric considerations and the like.

[0060] By “binding pocket”, “binding site” or “active site” is meant a (typically three dimensional) portion of a protein or protein oligomer containing one or more ligand interaction sites.

[0061] Table 1 gives atomic coordinate data for PS (which we have crystallised as a dimer) and associated water molecules. In Table 1 “Atom type” refers to the respective element, the first letter defining the element; “X, Y, Z” define, with respect to the crystallographic axes, the atomic position (in Å) of the respective atom; “Occ.” is the occupancy of the atom in the respective position; and “B” is a temperature factor (in Å2) which accounts for movement of the atom around its atomic centre.

[0062] Particular regions of the PS include those identified as putative substrate or cofactor binding regions based on the data provided in Table 1.

[0063] As indicated above, modulators of PS may be inhibitors of the enzyme or compounds which affect its specificity or activity in relation to pantoate in other ways. The invention is particularly suitable for the design, screening and development of PS inhibitor components. It is thus a preferred aspect of the invention that modulators are inhibitors.

[0064] The step of providing the structure of a candidate modulator molecule may involve selecting the compound by computationally screening a database of compounds for interaction with the active site. For example, a 3-D descriptor for the potential modulator may be derived, the descriptor including geometric and functional constraints derived from the architecture and chemical nature of the active site. The descriptor may then be used to interrogate the compound database, a potential modulator being a compound that has a good match to the features of the descriptor. In effect, the descriptor is a type of virtual pharmacophore.

[0065] In any event, the determination of the three-dimensional structure of PS provides a basis for the design of new and specific ligands for PS. For example, knowing the three-dimensional structure of PS, computer modelling programs may be used to design different molecules expected to interact with possible or confirmed active sites, such as binding sites or other structural or functional features of PS.

[0066] More specifically, a potential modulator of PS activity can be examined through the use of computer modelling using a docking program such as GRAM, DOCK, or AUTODOCK (see Walters et al., Drug Discovery Today, Vol.3, No.4, (1998), 160-178, and Dunbrack et al., Folding and Design, 2, (1997), 27-42) to identify potential inhibitors of PS. This procedure can include computer fitting of potential inhibitors to PS to ascertain how well the shape and the chemical structure of the potential inhibitor will bind to the enzyme.

[0067] Also computer-assisted, manual examination of the active site structure of PS may be performed. The use of programs such as GRID (Goodford, J. Med. Chem., 28, (1985), 849-857)—a program that determines probable interaction sites between molecules with various functional groups and the enzyme surface—may also be used to analyse the active site to predict partial structures of inhibiting compounds.

[0068] Computer programs can be employed to estimate the attraction, repulsion, and steric hindrance of the two binding partners (e.g. the PS and a potential inhibitor). Generally the tighter the fit, the fewer the steric hindrances, and the greater the attractive forces, the more potent the potential modulator, since these properties are consistent with a tighter binding constant. Furthermore, the more specificity in the design of a potential drug, the more likely it is that the drug will not interact with other proteins as well. This will tend to minimise potential side-effects due to unwanted interactions with other proteins.

[0069] In a further aspect, the present invention provides a method for identifying a candidate modulator (e.g. potential inhibitor) of PS comprising the steps of:

[0070] employing a three-dimensional structure of PS, at least one sub-domain thereof, or a plurality of atoms thereof, to characterise at least one PS active site, the three-dimensional structure being defined by atomic coordinate data according to Table 1; and

[0071] identifying the candidate modulator by designing or selecting a compound for interaction with the active site.

[0072] If more than one PS active site is characterised and a plurality of respective compounds are designed or selected, the modulator may be formed by linking the respective compounds into a larger compound which maintains the relative positions and orientations of the respective compounds at the active sites. The larger compound may be formed as a real molecule or by computer modelling.

[0073] Thus the determination of the structure of PS allows the development of compounds which interact with the binding pocket regions of PS (for example to act as inhibitors of PS) based on a fragment linking or fragment growing approach.

[0074] For example, the binding of one or more molecular fragments can be determined in the protein binding pocket by X-ray crystallography. Molecular fragments are typically compounds with a molecular weight between 100 and 200 Da. This can then provide a starting point for medicinal chemistry to optimize the interactions using a structure-based approach. The fragments can be combined onto a template or used as the starting point for ‘growing out’ an inhibitor into other pockets of the protein. The fragments can be positioned in the binding pocket of PS and then ‘grown’ to fill the space available, exploring the electrostatic, van der Waals or hydrogen-bonding interactions that are involved in molecular recognition. The potency of the original weakly binding fragment thus can be rapidly improved using iterative structure-based chemical synthesis.

[0075] At one or more stages in the fragment growing approach, the compound may be synthesized and tested in a biological system for its activity. This can be used to guide the further growing out of the fragment.

[0076] Where two fragment-binding regions are identified, a linked fragment approach may be based upon attempting to link the two fragments directly, or growing one or both fragments in the manner described above in order to obtain a larger, linked structure which may have the desired properties.

[0077] The step of identifying the candidate modulator may involve selecting the compound by computationally screening a database of compounds for interaction with the active site.

[0078] In another aspect, in place of in silico methods, high throughput screening of compounds to select compounds with binding activity may be undertaken, and those compounds which show binding activity may be selected as possible candidate modulators, and further crystallized with PS (e.g. by co-crystallization or by soaking) for X-ray analysis. The resulting X-ray structure may be compared with that of Table 1 for a variety of purposes. For example, where the contacts made by such compounds overlap with those may by pantoate, novel molecules comprising residues which contain contacts of both pantoate and the other compound may be provided.

[0079] Having designed or selected possible binding candidate modulators (e.g. by in silico analysis, “wet” chemical methods, X-ray analysis etc.) by determining those which have favourable fitting properties (e.g. strong attraction between candidate and PS), these can then be screened for activity. Consequently, the method preferably further comprises the steps of:

[0080] obtaining or synthesising the candidate modulator; and

[0081] contacting the candidate modulator with PS to determine the ability of the candidate modulator to interact with PS.

[0082] More preferably, in the latter step the candidate modulator is contacted with PS under conditions to determine its function.

[0083] For example, in the contacting step above the candidate modulator is contacted with PS in the presence of a substrate, and typically a buffer, to determine the ability of said candidate modulator to inhibit PS. The substrate may be e.g. pantoic acid (or a salt thereof), β-alanine (or a salt thereof), or ATP. So, for example, an assay mixture for PS may be produced which comprises the candidate modulator, substrate and buffer.

[0084] Instead of, or in addition to, performing such an assay, the method may comprise the further steps of:

[0085] obtaining or synthesising said candidate modulator;

[0086] forming a complex of PS and said candidate modulator; and

[0087] analysing said complex by X-ray crystallography to determine the ability of said candidate modulator to interact with PS. Detailed structural information can then be obtained about the binding of the candidate modulator to PS, and in the light of this information adjustments can be made to the structure or functionality of the candidate modulator, e.g. to improve binding to the active site. The above steps may be repeated and re-repeated as necessary.

[0088] In another aspect, the invention relates to a method of determining three dimensional structures of PS homologues or analogues of unknown structure by utilising the structural coordinates of Table 1.

[0089] One embodiment of the method comprises the steps of:

[0090] (a) aligning a representation of an amino acid sequence of a PS homologue or analogue of unknown structure with the amino acid sequence of PS to match homologous regions of the amino acid sequences;

[0091] (b) modelling the structure of the matched homologous regions of the PS homologue or analogue of unknown structure on the structure as defined by Table 1 of the corresponding regions of PS; and

[0092] (c) determining a conformation (e.g. so that favourable interactions are formed within the PS homologue or analogue of unknown structure and/or so that a low energy conformation is formed) for the PS homologue or analogue of unknown structure which substantially preserves the structure of said matched homologous regions.

[0093] The term “homologous regions” describes amino acid residues in two sequences that are identical or have similar (e.g. aliphatic, aromatic, polar, negatively charged, or positively charged) side-chain chemical groups. Identical and similar residues in homologous regions are sometimes described as being respectively “invariant” and “conserved” by those skilled in the art.

[0094] Preferably one or all of steps (a) to (c) are performed by computer modelling. Homology modelling is a technique that is well known to those skilled in the art (see e.g. Greer, Science, Vol. 228, (1985), 1055, and Blundell et al., Eur. J. Biochem, Vol. 172, (1988), 513).

[0095] In general, comparison of amino acid sequences is accomplished by aligning the amino acid sequence of a polypeptide of a known structure with the amino acid sequence of the polypeptide of unknown structure. Amino acids in the sequences are then compared and groups of amino acids that are homologous are grouped together. This method detects conserved regions of the polypeptides and accounts for amino acid insertions or deletions.

[0096] Homology between amino acid sequences can be determined using commercially available algorithms. The programs BLAST, gapped BLAST, BLASTN and PSI-BLAST (provided by the National Center for Biotechnology Information) are widely used in the art for this purpose, and can align homologous regions of two amino acid sequences.

[0097] Once the amino acid sequences of the polypeptides with known and unknown structures are aligned, the structures of the conserved amino acids in a computer representation of the polypeptide with known structure are transferred to the corresponding amino acids of the polypeptide whose structure is unknown. For example, a tyrosine in the amino acid sequence of known structure may be replaced by a phenylalanine, the corresponding homologous amino acid in the amino acid sequence of unknown structure.

[0098] The structures of amino acids located in non-conserved regions may be assigned manually by using standard peptide geometries or by molecular simulation techniques, such as molecular dynamics (Brunger et al., Science, 235, (1987), 458-560). The final step in the process is accomplished by refining the entire structure using molecular dynamics and/or energy minimization.

[0099] The aspects of the invention described herein which utilise the PS structure in silico may be equally applied to homologue models of PS obtained by the above aspect of the invention, and this application forms a further aspect of the present invention. Thus having determined a conformation of a PS by the method described above, such a conformation may be used in a computer-based method of rational drug design as described herein.

[0100] In a further general aspect, the invention relates to chimaeric proteins which have the binding specificities of PS.

[0101] The use of chimaeric proteins to achieve desired properties is now common in the scientific literature. For example, Sieber et al. (Nature Biotechnology, 19, (2001), 456-460) produced hybrids between human cytochrome P450 isoform 1A2 and the bacterial P450 BM3, in order to make proteins with the specificity of 1A2, but which had desirable expression and solubility properties of BM3. Active site chimaeras are also described for example by Swairjo et al. (Biochemistry, 37, (1998), 10928-10936) who made loop chimaeras of HIV-1 and HIV-2 protease to try to understand determinants of inhibitor-binding specificity.

[0102] Of particular relevance are cases where the active site is modified so as to provide a surrogate system to obtain structural information. Thus Ikuta et al. (J. Biol. Chem., 276, (2001), 27548-27554) modified the active site of cdk2, for which they could obtain structural data, to resemble that of cdk4, for which no X-ray structure is currently available. In this way they were able to obtain protein/ligand structures from the chimaeric protein which were useful in cdk4 inhibitor design.

[0103] Thus from a knowledge of the structure and residues of the binding pockets of PS described herein, a person skilled in the art could modify a non-PS protein to produce a chimaeric PS protein having a binding pocket or pockets which mimic those of PS. The chimaeric protein could then be used to obtain information on compound binding through the determination of chimaeric protein/ligand complex structures (which may be characterized using the PS crystal structure).

[0104] This strategy could readily be applied to proteins that exhibit high sequence homology with PS, whether or not the proteins have overlapping substrate specificities with PS. The proteins may also come from different species.

[0105] The determination by X-ray crystallography of the three-dimensional structures of such chimaeric proteins relies on the ability of the chimaeric proteins to yield crystals that diffract at high resolution. Thus if high quality crystals of the unmodified protein can already be produced, an aim could be to modify the inside part of the protein to produce a new substrate binding pocket which mimics PS without modifying the outside shell of the protein that allows the protein to crystallize.

[0106] The substrate specificity of an enzyme generally relies on only a limited number of residues located in non-contiguous parts of the polypeptide chain. Thus this aspect of the invention provides a chimaeric protein having one or more binding pockets for respective ligands selected from the group consisting of Mg2+, ATP, pantoate and β-alanine, the binding pockets providing a plurality of atoms which interact with the respective ligands and which correspond to selected PS atoms in the PS binding pockets for the respective ligands, the relative positions of the plurality of atoms corresponding to the relative positions, as defined by Table 1, of the selected PS atoms. The selected PS atoms are preferably those identified in previous aspects of the invention as being particular sites of interaction of Mg2+, ATP, pantoate and/or β-alanine. Typically, the plurality of atoms are linked by at least one amino acid residue which is not present in the equivalent position in PS. Generally, smaller proteins are easier to manipulate, crystallise etc., and so preferably the chimaeric protein contains less than 90% (more preferably less than 75% or 50%) of the number of residues contained by PS.

[0107] Typically the plurality of atoms would derive from respective amino acid residues, and thus the minimal mutation that would usually be required to convert a protein into a PS chimaera according to this aspect involves the selection of at least two residues from Table 1. These mutations could be introduced by site-directed mutagenesis e.g. using a Stratagene QuikChange™ Site-Directed Mutagenesis Kit or cassette mutagenesis methods (see e.g. Ausubel et al., eds., Current Protocols in Molecular Biology, John Wiley & Sons, Inc., New York, and Sambrook et al., Molecular Cloning: a Laboratory Manual, 2nd ed., Cold Spring Harbor Laboratory Press, Cold Spring Harbor, N.Y., (1989)).

[0108] In practice, it will be desirable to provide a sufficient number of atoms in the chimaeric protein which interact with the respective ligands. Thus preferably the binding pockets of the protein will provide at least 5 or 10, more preferably at least 50 and even more preferably at least 100 atoms which correspond to selected PS atoms in the PS binding pockets for the respective ligands.

[0109] The structure of PS can be used to solve the crystal structure of proteins, such as PS-ligand complexes, PS chimaera-ligand complexes or PS homologues or analogues of unknown structure, where X-ray diffraction data or NMR spectroscopic data of these targets has been generated and requires interpretation in order to provide the structure.

[0110] Thus, where X-ray crystallographic or NMR spectroscopic data is provided for a target PS-ligand complex, a PS chimaera-ligand complex, or a PS homologue or analogue of unknown three-dimensional structure, the structure of PS as defined by Table 1 may be used to interpret that data to provide a likely structure for the target by techniques which are well known in the art, e.g. phasing in the case of X-ray crystallography and assisting peak assignments in NMR spectra.

[0111] One method that may be employed for these purposes is molecular replacement. This method can provide an accurate structural form for the unknown structure more quickly and efficiently than attempting to determine such information ab initio. Examples of computer programs known in the art for performing molecular replacement are CNX (Brunger et al., Current Opinion in Structural Biology, Vol. 8, Issue 5, October 1998, 606-611, and commercially available from Accelerys, San Diego, Calif.) and AMORE (Navaza, Acta Crystallographica, A50, (1994), 157-163).

[0112] Thus, a further aspect of the invention provides a method for determining the structure of a protein, which method comprises;

[0113] providing the co-ordinates of Table 1, and either (a) positioning the co-ordinates in the crystal unit cell of said protein so as to provide a structure for said protein, or (b) assigning NMR spectra peaks of said protein by manipulating the co-ordinates of Table 1.

[0114] In a further aspect the invention provides a method for determining the structure of a compound bound to PS, said method comprising:

[0115] providing a crystal of PS;

[0116] soaking the crystal with the compound to form a complex; and

[0117] determining the structure of the complex by employing the data of Table 1.

[0118] Alternatively, the PS and the compound may be co-crystallized. Thus the invention provides a method for determining the structure of a compound bound to PS, said method comprising:

[0119] mixing PS with the compound;

[0120] crystallizing a PS-compound complex; and

[0121] determining the structure of the complex by employing the data of Table 1.

[0122] A mixture of compounds may be soaked or co-crystallized with the crystal, wherein only one or some of the compounds may be expected to bind to the PS. As well as the structure of the complex, the identity of the complexing compound(s) is/are then determined.

[0123] In a further aspect, the invention provides a method for determining the structure of a modulator of PS bound to PS, said method comprising:

[0124] providing a crystal of PS according to the invention;

[0125] soaking the crystal with said modulator; and

[0126] determining the structure of said PS-modulator complex.

[0127] Alternatively, the PS and modulator may be co-crystallized. In either case, pantoate, β-alanine and/or pantothenate or an analogue thereof may optionally be present.

[0128] The analysis of such structures may employ (i) X-ray crystallographic diffraction data from the complex and (ii) a three-dimensional structure of PS, at least one sub-domain thereof, or at least selected coordinates thereof, to generate a difference Fourier electron density map of the complex, the three-dimensional structure being defined by atomic coordinate data according to Table 1. The difference Fourier electron density map may then be analyzed.

[0129] Therefore, such complexes can be crystallised and analysed using X-ray diffraction methods, e.g. according to the approach described by Greer et al., J. of Medicinal Chemistry, Vol. 37, (1994), 1035-1054, and difference Fourier electron density maps can be calculated based on X-ray diffraction patterns of soaked or co-crystallised PS and the solved structure of uncomplexed PS. These maps can then be analysed e.g. to determine whether and where a particular ligand binds to PS and/or changes the conformation of PS.

[0130] Electron density maps can be calculated using programs such as those from the CCP4 computing package (Collaborative Computational Project 4. The CCP4 Suite: Programs for Protein Crystallography, Acta Crystallographica, D50, (1994), 760-763.). For map visualisation and model building programs such as “O” (Jones et al., Acta Crystallograhy, A47, (1991), 110-119) can be used.

[0131] By identifying conditions under which high quality crystals of PS can be produced (i.e. crystals which can diffract X-rays for the determination of atomic coordinates to a resolution of better than 2 Å), the present invention facilitates the identification of modulators of PS activity.

[0132] Thus a further aspect of the present provides a method of assessing the ability of a candidate modulator to interact with PS which comprises:

[0133] obtaining or synthesising said candidate modulator;

[0134] forming a crystallised complex of PS and said candidate modulator, the complex diffracting X-rays for the determination of atomic coordinates of the complex to a resolution of better than 2 Å; and

[0135] analysing the complex by X-ray crystallography to determine the ability of the candidate modulator to interact with PS.

[0136] The step of analysing the complex may involve e.g. phasing, molecular replacement or calculating a Fourier difference map of the complex as discussed above. However, with the high resolutions obtainable with the crystal, it can also be possible to determine the ability of the candidate modulator to interact with PS merely by comparing the intensities and/or positions of X-ray diffraction spots from the complex with e.g. diffraction spots of uncomplexed PS or a previously identified PS-ligand complex. Thus the step of analysing the complex may involve analysing the intensities and/or positions of X-ray diffraction spots from the complex to determine the ability of the candidate modulator to interact with PS.

[0137] The crystallised complex may be formed by e.g. crystal soaking or co-crystallisation.

[0138] In another aspect, the invention includes a compound which is identified as a modulator (preferably an inhibitor) of PS by the methods of the invention described above.

[0139] Having obtained and characterized a modulator compound according to the invention, the invention further provides a method for modulating the activity of PS which method comprises:

[0140] providing PS under conditions where, in the absence of modulator, the PS is able to synthesize pantothenate from pantoate;

[0141] providing a modulator compound; and

[0142] determining the extent to which the activity of PS is altered by the presence of said compound.

[0143] Following identification of a modulator or inhibitor compound, it may be manufactured and/or used in the preparation, i.e. manufacture or formulation, of a composition such as a medicament, pharmaceutical composition or drug. These may be administered to individuals.

[0144] Thus, the present invention extends in various aspects not only to a modulator or inhibitor as provided by the invention, but also a pharmaceutical composition, medicament, drug or other composition comprising such a modulator or inhibitor e.g. for treatment (which may include preventative treatment) of disease such as microbial infection; a method comprising administration of such a composition to a patient, e.g. for treatment of disease such as microbial infection; use of such a modulator or inhibitor in the manufacture of a composition for administration, e.g. for treatment of disease such as microbial infection; and a method of making a pharmaceutical composition comprising admixing such a modulator or inhibitor with a pharmaceutically acceptable excipient, vehicle or carrier, and optionally other ingredients.

[0145] Thus a further aspect of the present invention provides a method for preparing a medicament, pharmaceutical composition or drug, the method comprising:

[0146] identifying a PS modulator molecule (which may thus be termed a lead compound) by a method of any one of the other aspects of the invention disclosed herein;

[0147] optimising the structure of the modulator molecule; and

[0148] preparing a medicament, pharmaceutical composition or drug containing the optimised modulator molecule.

[0149] By “optimising the structure” we mean e.g. adding molecular scaffolding, adding or varying functional groups, or connecting the molecule with other molecules (e.g. using a fragment linking approach) such that the chemical structure of the modulator molecule is changed while its original modulating functionality is maintained or enhanced. Such optimisation is regularly undertaken during drug development programmes' to e.g. enhance potency, promote pharmacological acceptability, increase chemical stability etc. of lead compounds.

[0150] In another aspect, the present invention provides systems, particularly a computer system, intended to generate structures and/or perform rational drug design for PS, PS homologues or analogues, complexes of PS with a potential modulator, or complexes of PS homologues or analogues with potential modulators; the systems containing computer-readable data comprising at least one of: (a) atomic coordinate data according to Table 1, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS, said structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a PS-ligand complex or a PS homologue or analogue generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d).

[0151] For example the computer system may comprise: (i) a computer-readable data storage medium comprising data storage material encoded with the computer-readable data; (ii) a working memory for storing instructions for processing said computer-readable data; and (iii) a central-processing unit coupled to said working memory and to said computer-readable data storage medium for processing said computer-readable data and thereby generating structures and/or performing rational drug design. The computer system may further comprise a display coupled to said central-processing unit for displaying said structures.

[0152] In a further aspect, the present invention provides computer readable media with at least one of: (a) atomic coordinate data according to Table 1 recorded thereon, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS recorded thereon, the structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a PS-ligand complex or a PS homologue or analogue generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d).

[0153] As used herein, “computer readable media” refers to any medium or media which can be read and accessed directly by a computer. Such media include, but are not limited to: magnetic storage media such as floppy discs, hard disc storage medium and magnetic tape; optical storage media such as optical discs or CD-ROM; electrical storage media such as RAM and ROM; and hybrids of these categories such as magnetic/optical storage media.

[0154] By providing such computer readable media, the atomic coordinate data can be routinely accessed to model PS or a sub-domain thereof. For example, RASMOL (Sayle et al., TIBS, Vol. 20, (1995), 374) is a publicly available computer software package which allows access and analysis of atomic coordinate data for structure determination and/or rational drug design.

[0155] On the other hand, structure factor data, which are derivable from atomic coordinate data (see e.g. Blundell et al., in Protein Crystallography, Academic Press, New York, London and San Francisco, (1976)), are particularly useful for calculating e.g. difference Fourier electron density maps.

[0156] As used herein, “a computer system” refers to the hardware means, software means and data storage means used to analyse the atomic coordinate data of the present invention. The minimum hardware means of the computer-based systems of the present invention typically comprises a central processing unit (CPU), input means, output means and data storage means. Desirably a monitor is provided to visualise structure data. The data storage means may be RAM or means for accessing computer readable media of the sixth aspect of the invention. Examples of such systems are microcomputer workstations available from Silicon Graphics Incorporated and Sun Microsystems running Unix based, Windows NT or IBM OS/2 operating systems.

[0157] A further aspect of the invention provides a method of providing data for generating structures and/or performing rational drug design for PS, PS homologues or analogues, complexes of PS with a potential modulator, or complexes of PS homologues or analogues with potential modulators, the method comprising:

[0158] (i) establishing communication with a remote device containing computer-readable data comprising at least one of: (a) atomic coordinate data according to Table 1, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS, said structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a protein generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d); and

[0159] (ii) receiving said computer-readable data from said remote device.

[0160] Thus the remote device may comprise e.g. a computer system or computer readable media of one of the previous aspects of the invention. The device may be in a different country or jurisdiction from where the computer-readable data is received.

[0161] The communication may be via the internet, intranet, e-mail etc. Typically the communication will be electronic in nature, but some or all of the communication pathway may be optical, for example, over optical fibres. PS Structural Characterization

[0162] We have found that the structure of a PS monomer consists of two major domains, joined at about residue 176 (FIGS. 2a-c). Domain N (so called because it contains the N terminal) has an alpha-beta architecture; six parallel β-strands with 1′-3-2-1-4-5 topology alternate with α-helices to form a Rossman fold with central β-sheet sandwiched between two layers of α-helices (FIG. 2b). The helices (α1′, 1, 2, 3 and 4) pack against the β-sheet in a right-handed way. The secondary structural elements have been numbered in FIGS. 2a and b, with elements that are insertions or additions to the “standard” nucleotide-binding Rossman fold (discussed below under “Identification of Likely Active Sites”) denoted by primes. Strand β5 leads directly into the short β-hairpin and 310 helix motif (β6, β7 and ε107), which lies at the head of domain C (containing the C terminal) and is likely to be involved in phosphate binding (see below). The rest of the domain has a simple two-layer organisation: a helix-turn-helix layered above a flat sheet of three anti-parallel β-strands (α8 and 9, β10-12). This sheet faces a prominent cleft in domain N, the predicted catalytic region (see below), making the whole structure resemble somewhat a pot (domain N) with its lid (domain C) on a hinge, a common arrangement in two-domain enzymes.

[0163] There are four clusters of buried, hydrophobic side chains. Two occur in domain N, where there are clusters on both sides of the central β sheet, as a result of packing with the flanking α helices. A third occurs in the C terminal domain, where the core is the extended packing of helices α8 and 9 against the β sheet through hydrophobic interactions. A fourth hydrophobic cluster forms at the domain interface, involving residues of helices 310D1/2 and the loop between strands β10 and β11.

[0164] We have also found that the two monomers, A and B, of PS are related by a non-crystallographic quasi 2-fold rotational symmetry (NCS) axis. The two C terminal domains differ in orientation relative to their respective N terminal domains, requiring a further 14° rotation to superimpose them when the N terminals are aligned. Therefore, the symmetry axes which relate the two N and C terminal domains in the two monomers do not coincide, and they have rotations of 179.3° and 177.6° respectively. The N terminal domains are more similar to each other than are the C terminal domains (root mean square deviation 0.37 Å versus 0.69 Å).

[0165] The dimerisation interface has a surface area of 1340 Å2 and the core of the interface is shown in FIG. 3. The interface is asymmetrically disrupted along one edge by a crystal contact with catalytic region of a symmetry-related molecule. The centre of the nearly symmetrical interface is unusual: below a 2-strand β-sheet (βD from A and B) VallO9, Met166 and Phe168 form a hydrophobic pocket around weakly H-bonded polar clusters of Ser135, conserved Asn139 and three water molecules, one of which lies on the NCS axis. Above the β-sheet Tyr108, Asp110 and Arg128 form a tight charged cluster, and the rest of the interface consists of salt bridges (His106 to Asp165; Arg110 to Asp169) and extensive water-mediated H-bonding interactions. The residues in the interface are poorly conserved among the known PS sequences from both plants and microorganisms, which share about 50% pairwise similarity to one another over the entire protein (Genschal et al., Biochem. J., 341, (1999) 669-678. In all known plant sequences, the dimerisation domain is preceded by an insertion of about 20 amino acids (between residues 99 and 100 relative to the E. coli sequence).

[0166] The average B-factor of monomer B is about 4 Å2 greater than that of A, which on the whole contains fewer disordered stretches since it is more tightly constrained by the crystal lattice (A has twice as much surface area as B involved in crystal contacts—1836 Å versus 853 Å, excluding the dimer interface). Also conformational differences between the monomers which can be explained by crystal packing arrangements are found at residues 63-68, 173-180 and 187-193.

[0167] For residues B187-193, electron density was poor, and the apparent backbone connectivity could not be reconciled with stereochemical and Ramachandran constraints. The loop was eventually modelled using the same residues from monomer A (which are well ordered), and transformed by the operation that superimposes domain C of monomer A onto monomer B. However, it is likely that residues A187-193 are only ordered because the bottom of the dimerisation region is crystallographically packed tightly against this region and that the disordered seen in B is more realistic for the apo-enzyme in vivo.

[0168] Residues 239-244 also have entirely different but defined backbone conformations in the two monomers, and this difference is not readily explained by crystal packing. However, there appears to be no functional significance in the anomaly.

[0169] Solving the PS Crystal Structure

[0170] To solve the PS crystal structure, molecular replacement was not possible because prior to our determination of the PS structure similarities between the amino acid sequence of E.coli PS and that of proteins with known structures were not evident. Therefore, phase information needed to be obtained ab initio.

[0171] The phase problem was first approached by the Multiple Isomorphous Replacement technique, and crystals of PS were soaked with a range of heavy atom salts at a range of concentrations. However, the majority of these conditions resulted in crystal damage.

[0172] Eventually, production of selenomethionine PS (SeMet PS) was attempted, the selenium atoms being introduced into the protein prior to crystallisation by recombinant production of the protein in the presence of L-selenomethionine. This was successfully accomplished and is discussed in more detail below. X-ray analysis was performed on PS and SeMet PS crystals.

[0173] 1. Production and Purification of PS

[0174] Native PS

[0175] DNA encoding the PanC gene was engineered into a pUC19 expression vector. E.coli cells were transformed using the plasmid.

[0176] Colonies of transformed cells were inoculated directly into LB medium containing ampicillin (100 mg/ml) and IPTG (70 mg/ml); induction of expression was continuous. The cultures were shaken (200 rpm on an orbital shaker) overnight at 37° C., when the cells were retrieved by centrifugation of the culture medium and the cell pellet stored frozen at −80° C.

[0177] Selenomethionine PS

[0178] The same E.coli strain was used as for native expression, but the methionine pathway inhibition system (see van Duyne et al., J. Mol. Biol., 229, (1993), 105-124) was used for selenomethionine incorporation. Cells were grown on a minimal, defined medium (see Table 2) containing selenomethionine as well as six other amino acids, whose presence inhibits the natural pathways for methionine synthesis. A starter culture (100 ml) of the same medium as above, but without selenomethionine or the inhibitory amino acids, was inoculated with transformed cells and grown at 37° C. to log growth phase. 1 ml of this culture was used to inoculate baffled 2/Erlemeyer flasks (250 ml complete medium per flask) which were shaken at 37° C. overnight and harvested as for native protein.

[0179] Purification

[0180] Harvested cells were suspended in 20-40 ml TD buffer (50 mM Tris/HCl pH 7.5+0.1 mM dithiothreitol) sonicated at maximum intensity for 8 times 15 seconds, with 15 second breaks, and cell debris removed by centrifugation (30 minutes, 15000× g).

[0181] The supernatant was stirred at 4° C. while (NH4)2SO4 was added slowly over ca. 15 minutes to a final concentration of 29.1% (w/v); after a further 30 minutes of stirring, precipitated contaminants were removed by centrifugation (30 minutes, 15000× g). The solution was dialysed overnight against TD buffer (at least 21).

[0182] The dialysed protein solution was loaded at 4° C. onto an anion exchange column (Pharmacia Q-Sepharose, 16/10) and eluted with TD buffer against a NaCl gradient of 0 to 500 mM in 75 minutes, at a flow rate of 5 ml/min. The protein eluted between 0.21 and 0.24M NaCl. The protein-containing fractions were selected from SDS-PAGE analysis, and concentrated to ca 1 ml.

[0183] The concentrated fractions were loaded at 4° C. onto a size exclusion column (Pharmacia S200HR), and eluted with TD buffer containing NaCl at 500 mM. The fractions containing PS were confirmed by SDS-PAGE analysis. The fractions were pooled and dialysed overnight against TD buffer (at least 21).

[0184] The dialysed protein solution was loaded at room temperature onto an affinity column (Pharmacia Blue Sepharose HiLoad 16/10) and eluted with at least five column volumes of TD buffer containing 10 mM ATP. This effectively eluted all the protein, although this was not monitored directly.

[0185] ATP was removed from the eluant by repeated cycles (at least 5) of concentration (in a stirred cell concentrator (Amicon7 Ultrafiltration Cell) under pressure in an N2 atmosphere) and dilution with TD buffer; ATP content was monitored by the UV spectrum (220-300 nm) of the solution. The protein was finally concentrated (Ultrafree7 concentrator) to a concentration of between 20 and 30 mg/ml. At this concentration, the solution could be aliquoted and frozen directly at −80° C. without damage to the protein.

[0186] For the purification of the SeMet protein, some precautions were taken to minimise oxidation of the selenium in the protein. The DTT concentration in all buffers was raised to 5 mM, all buffers were thoroughly purged with N2 gas before use, and the whole procedure was completed as fast as possible, within two days. The SeMet preparations of PS were subjected to Electrospray Mass Spectrometry (ESMS) to confirm the incorporation of selenomethionine during the expression.

[0187] 2. Preparation of Crystals.

[0188] Crystals of PS and SeMet PS were grown using the hanging drop vapour diffusion method. Protein (20 mg/ml) was mixed on a 1:1 ratio with crystallisation solution containing 4-7% (w/w) Polyethylene Glycol 4000 and 50 mM Tris/HCl buffer at pH 8. Crystals formed within 2-4 days at 19° C. Crystallisation of SeMet PS, was performed using a nearly identical protocol, but additionally, 2 mM DTT was added to the crystallisation solution before mixing the drop.

[0189] Crystals ideally have approximate dimensions of 600×200×50 μm. Under non-optimal conditions, crystals grow in clusters and are generally much thinner in the 3rd dimension (10-20 μm).

[0190] Crystals of PS were cryo-protected using a protocol of gradual soaking in the cryo-protectant, glycerol. A crystal was placed in 20 ul of crystallisation solution, and the concentration of glycerol is gradually increased to 28% (v/v) in 4% increments.

[0191] 3. Structural Determination

[0192] Multi-wavelength data sets were collected from a cryo-cooled crystal of SeMet PS, on beam line X-25 of the NSLS at Brookhaven National Laboratories on Long Island, USA. This is a high-flux station with good intensity and wavelength stability. The presence of selenomethionine in the protein was confirmed independently by electrospray mass spectrometry. Before the experiment, a large number of crystals were extensively screened for highest resolution, low mosaicity and low background scatter.

[0193] Terminal radiation-induced diffraction decay was evident in the first crystal to be exposed, which influenced data collection from the second, final SeMet crystal.

[0194] In addition to the three data sets collected from SeMet crystals, a data set was collected from a large native crystal, which had been established to be nearly isomorphous with the SeMet crystals used. In order to have complete but also high resolution data, the same oscillation range was exposed twice, the first for measuring low resolution data (i.e. short exposures), and the second for the highest resolution possible (long exposures). All data were processed using MOSFLM (Leslie, Joint CCP4 and EESF-EACMB Newsletter on Protein Crystallography, Vol.26, Daresbury Laboratory, UK) and scaled with SCALA (Collaborative Computational Project 4. The CCP4 Suite: Programs for Protein Crystallography, Acta Crystallographica, D50, (1994), 760-763).

[0195] The selenium atoms were located using the program SnB (Weeks et al., J. of Applied Crystallography, 32, (1999), 120-124) and their positions refined using SHARP (LaFortelle et al., Methods in Enzymology, 276, (1997), 472-494 and LaFortelle et al., Maximum Likelihood Refinement in a Graphical environment, with SHARP, in CCP4 study week-end: Recent Advances in Phasing, ed. Wilson et al., Daresbury Laboratory, UK). The final model contained 19 selenium sites which were used to provide initial phasing. Solvent flattening and phase extension techniques were used to produce an interpretable electron density map.

[0196] The program O was used for model building. The experimental, solvent flattened electron density map was readily interpretable and secondary structural elements were clearly defined in the electron density bones (calculated with MAPMAN, see Kleywegt et al., Acta Crystallographica, D52, (1996b), 826-828). The main chain of one monomer could be traced nearly continuously, using the secondary structure template building functionality in O, and the selenium atoms identified using SHARP providing guidance for chain-tracing.

[0197] The complete main chain model of monomer A was manually rotated to correspond with the bones of the second monomer (B). Since the relative orientation of the two domains was slightly different in monomer B, it was optimised by rigid body refinement (using REFMAC, see Murshudov et al., Acta Crystallographica, D53, (1997), 24-255), keeping separate the two domains (residues 1-176 and 177-283).

[0198] The model was improved by three iterated cycles of restrained and individual isotropic maximum likelihood refinement with REFMAC (40-1.7D resolution) together with manual rebuilding in O. σA-weighted 2Fobs-Fcalc and Fobs-Fcalc maps were used (Read, Acta Crystallographica, A42, (1986), 140-149), the former frequently informative even when contoured at only 0.8-0.9 map standard deviations. For difficult parts of the model, maps and models resulting from simulated annealing in CNS (Brunger et al., Acta Crystallographica, D54, (1998), 905-921) were also considered. Ordered water molecules were modelled by automated cycles of water addition and removal by ARP (Perrakis et al., Acta Crystallographica, D55, (1999), 1765-1770) and refinement by REFMAC, with a final cycle of refinement with bulk solvent correction using CNS to ensure good geometry.

[0199] The final model consists of 4290 non-hydrogen protein atoms, and 384 water molecules. All residues were modelled, but electron density was poor for C-terminal residues (A283, B282-3), as well as residues B187-193; the B-factors of these residues are high, approaching 80 Å2. Residues A251-259, B63-68 and B251-259, though visible, are also not well ordered and have B-factors approaching 60 Å2. Two residues (A4 and A273) have alternative conformations, and 12 surface-exposed side chains are disordered and were modelled as the most common rotamer at zero occupancy.

[0200] Table 3 provides model parameters and refinement statistics for a version of the model which is essentially the same as that of Table 1 but contains more water molecules and also two ethanediol molecules and a Tris molecule. Residues B188-192 of this version of the model were reconstructed using BUSTER (Bricogne, Methods in Enzymology, 276, (1997), 361-423) in its implementation with TNT (Tronrud, Methods in Enzymology, 277, (1997), 306-319) instead of by the symmetry operation described above under “PS Structural Characterization”. The program DDQ (van den Akker et al., Acta Crystallographica, D55, (1999), 206-218) was used to assess local and global accuracy and satisfactory completion of refinement, by considering difference density peaks arising from the final model. σA-weighted difference maps were calculated in REFMAC, excluding water molecules from the model. Quality of the model and its geometry were assessed by OOPS (Kleywegt et al., OOPS-a-daisy, CCP4/ESF-EACBM Newsletter on Protein Crystallography, 30, (1994), 20-24), PROCHECK (Laskowski et al., J. Applied Crystallography, 26, (1993), 283-291) and WHATCHECK (Hooft et al., Nature, 381, (1996), 272). No serious deviations from expected values are present, and warnings either correspond to well-defined justifiable features or else poorly-visible features that have high B-factors anyway. There are no Ramachandran outliers, and 92.2% of residues lie in most favoured regions of the plot.

[0201] Identification of Likely Active Sites

[0202] Having solved the PS crystal structure it is now evident that in terms of their Cα coordinates, the ATP-binding domains of (i) class I amino-acid tRNA synthetases (tRS) (i.e. EtRS from Thermus thermophilus, Nureki et al., Science, 267, (1995) 1958-1965; QtRS from E. coli, Perona et al., Biochemistry, 32, (1993) 8758-8771; MtRS from Thermus aquaticus, Mechulam et al., J. of Molecular Biology, 294, (1999), 1287-1297; and YtRS from Bacillus stearothermophilus, Brick et al., J. of Molecular Biology, 208, (1989), 83-98), (ii) phosphopantetheine adenylyltransferase (PPAT) from E. coli (Izard et al., EMBO Journal, 18, (1999), 2021-2030) and (iii) CTP:glycerol-3-phosphate cytidylyltransferase (CGT) from B. subtilis (Weber et al., Structure with Folding and Design, 7, (1999), 1113-1124) are structurally similar to domain N of PS.

[0203] Since EtRS, QtRS and MtRS are members of the cytidyltransferase superfamily, this confirms the prediction of Bork et al. (Bork et al., Proteins, 22, (1995) 259-266) that PS too is a member of this family.

[0204] More specifically, the particular class of Rossman fold which characterises tRS, CGT and PPAT consists of five β-strands in a central sheet and a cleft between β-strands β1 and β4 at the adenosine-binding site (see FIG. 2c). PS also has these features. In addition, in all four cases strand-β5 is followed by catalytically important residues which form the KMSKS motif discussed below), and for both PS and tRS strand β5 leads directly into the next domain.

[0205] A structure based alignment (shown in FIG. 4) of the amino acid sequences of PS, QtRS, EtRS, YtRS, CGT and PPAT showed that few residues were conserved and sequence identities were low, the highest being 18% identity to CGT. This is also the case between the various tRS sequences themselves.

[0206] However, two sequence motifs, HIGH and KMSKS (Barker et al., FEBS Letters, 145, (1982), 191-193), are conserved in tRS proteins and also in the wider superfamily. From mutational studies (First et al., in Biochemistry, 32, (1993), 13644-13663) these motifs are known to be involved in ATP binding: the HIGH motif binds the adenine portion of ATP (cytidine in CGT) and the KMSKS motif stabilises the β- and γ-phosphate groups. These motifs are also found in PS and correspond respectively to residues 34-37 and 185-189. In contrast to the HIGH motif, the KMSKS motif is only evident in structural alignment, and Bork et al. were unable to identify it in PS with their sequence-based approach. What does appear conserved in the motif, apart from serine at position three, is a requirement for either basic or hydroxyl functionality in the last two amino acids, with the order varying across the superfamily, as the PS structure now shows.

[0207] The location of the bound ATP adenine in the structure of QtRS corresponds to within 2 to 3 Å of the positions of the bound nucleotides in YtRS, PPAT and CGT, i.e. in the cleft between strands β1 and β4 of the Rossman fold and against the top of helix α1 (the location of the HIGH motif). When this domain of QtRS is aligned with domain N of PS the HIGH (actually HDGH in PS) residues line up very well and the QtRS-bound ATP fits nearly perfectly into the same cleft in PS. Despite this excellent match, there is a difference in the positions of the helices ε107 (in PS) and αI (in QtRS) relative to the Rossman domain. This is the location of the KMSKS motif. However, by changing conservatively the φ/n-angles of residues Val175, Pro176, Ile177 and Met178 which form the PS inter-domain linker main chain, domain C can be rotated sufficiently (30.30) to align the KMSKS residues with their QtRS counterparts and thus involve them in phosphate binding.

[0208]
FIG. 5 shows a Connolly surface generated around the proposed PS active sites. It opens besides the ATP ribose group and the walls are formed by fully conserved residues, which are largely hydrophobic but include some polar groups. The catalytically essential Mg2+ ion is shown at its most likely position where it is bound to OGSer188, OHTyr71, Oβ1ATP and Oγ1ATP (OGSer188 having been brought into position by the C domain rotation). This is also the proposed Mg2+ binding position in PPAT. Furthermore this appears to satisfy a functional requirement, since inspection of the residues that are structurally equivalent to PS Ser188 (FIG. 4) reveals that all tRS structures have lysine at this position (Lys270 in QtRS), whereas PS, CGT and PPAT have serine/threonine. Placing the Mg2+ in PS as proposed means that the positive charge in this position is conserved between PS and tRS structures.

[0209] Minimisation, performed as before, of the modelled PS-ATP-Mg2+ complex, but with the C terminal domain rotated and additional constraints for the Mg—O bonding distances of 2.05A, gave rise to the PS-ATP binding interactions shown in FIG. 6a. No waters were added so the proposed H bonding network is incomplete. The adenine ring is sandwiched between Gly36 and Gly149, with Val175, Ile177 and Met178 (from strand β5) forming the hydrophobic back of the pocket, and NE2His34 and OLeu186 forming hydrogen bonds with the N7ATP and N6ATP respectively. The ribose O2′ is H bonded to both NHGly149 and CO2−Asp152. In addition to the positive Mg2+ ion, Ser187 and two basic side chains, Lys151 and Arg189, bind the phosphate groups. This involvement of Arg189, which follows naturally from the modelled domain movement, implies that PS employs the KMSKS residues in a novel way, since in neither QtRS nor CGT does the last KMSKS residue bind y-phosphate.

[0210] For most enzymes that bind ATP and the substrate, the apo-enzyme has an open structure that is closed by “hinge bending” when substrates bind, so that water is excluded from the active site during catalysis. PS contains a similar domain flexibility, since in the crystal structure, the orientation of the C terminal domain relative to the N terminal domain differs between subunits A and B of PS, due to rotations about residues 176 and 177. Furthermore, crystals of PS are fragile and dissolve when ATP is included in the stabilising solution.

[0211] In the model for ATP binding by PS proposed above, the changes in the torsion angle required to achieve the domain reorientation are small, lead to no unfavourable steric interactions (only Met178 requires repositioning), and do not violate backbone torsion angle restrictions. The conserved residues 187-189 are structurally equivalent to the phosphate binding motif in QtRS, EtRS and CGT structures (FIG. 4), directly following strand β5 and forming the end of a short β hairpin and the N terminus of a helix (310 in PS); the NH groups at the positive pole of the helix dipole would enhance phosphate binding when aligned as in QtRS. In QtTS, CGT and PPAT these helices and strands are in similar relative positions, with the bound triphosphates of QtRS and CGT in very similar horseshoe conformations. Alignment of the KMSKS residues in PS with those from QtRS and CGT brings them into closer proximity with the substrate phosphates. The resulting hydrophobic cavity accommodates adenine better, and there is increased positive charge available to stabilise the phosphate moiety.

[0212] Although the positions of the KMSKS residues differ from one another in the available tRS structures, only QtRS, with tRNA bound, is considered to represent the conformation that stabilises the transition state of the adenylation reaction (First et al., and Schmitt et al., J. Mol. Biol., 242, (1994), 566-576). In contrast, the observed position of the motif in PS corresponds to that in EtRS, which has neither nucleotide nor tRNA bound and is therefore unlikely to be in the active conformation. The proposed domain movement shifts the KMSKS residues in PS from the EtRS-like to the QtRS-like position; liganded and unliganded tryptophan tRS has also been shown to have such differing domain orientations (Ilyin et al., Protein Sci., 9, (2000), 218-231).

[0213] Slightly more speculatively, the most favourable conformer of pantoate is shown positioned in a cavity where it appears to satisfy the hydrophobic and hydrogen-bonding interactions of the substrate, as well as being suitably positioned for attack on ATP. The walls of the cavity are formed by fully conserved and predominantly hydrophobic residues.

[0214] The PS-pantoate binding interactions are shown in FIG. 6b. Pro28, Met30, Ile133, Val134 and Leu137 provide hydrophobic interactions for the two methyl groups, and H bond interactions are available for the hydroxyl and carboxylate groups. Minimisation, as described previously, of the entire complex (PS, ATP, Mg2+ and pantoate) positions one of the pantoate carboxylate oxygens within 3.8 Å of the α-phosphate of ATP, in a geometry appropriate for the reaction to proceed.

[0215] The tight binding of pantoate is consistent with the observation that pantoate analogues are not processed by PS if there is more than one additional methyl(ene) group attached to the existing methyl groups (Wieland et al., Biochem. Z., 339, (1963), 1-7). Additionally, the respective nucleophilic aminoacyl groups bind in equivalent sites on QtRS (Rath et al., Structure, 6, (1998), 439-449) and YtRS (Brick et al.).

[0216] Binding positions for β-alanine may also be proposed, but with less certainty than the binding positions of ATP and pantoate. For example, the β-alanine carboxylate may bind in a conserved, positively charged pocket to Arg123, with Met30, Phe62 and Tyr71 providing a hydrophobic patch to accommodate the two β-alanine methylene groups, and His126 being suitably positioned to deprotonate the NH3+ group.

[0217] A list of the residues which line the binding pockets is provided in Table 4. Some or all of these residues may be used to model PS active sites in the various aspects of the invention discussed above.

[0218] In summary, despite the very low levels of primary sequence identity between members of the superfamily, the determination of the PS structure and conservation of structural domains has allowed detailed insights into substrate binding.

[0219] Structure-Based Drug Design

[0220] Determination of the 3D structure of PS provides important information about the likely active sites of PS, particularly when comparisons are made with similar enzymes. This information may then be used for rational design of PS inhibitors, e.g. by computational techniques which identify possible binding ligands for the active sites, by enabling linked-fragment approaches to drug design, and by enabling the identification and location of bound ligands using X-ray crystallographic analysis. These techniques are discussed in more detail below. Greer et al. mentioned above describes an iterative approach to ligand design based on repeated sequences of computer modelling, protein-ligand complex formation and X-ray analysis. Thus novel thymidylate synthase inhibitor series were designed de novo by Greer et al., and PS inhibitors may also be designed in the this way. More specifically, using e.g. GRID on the solved 3D structure of PS, a ligand (e.g. a potential inhibitor) for PS may be designed that complements the functionalities of the PS active site(s). The ligand can then be synthesised, formed into a complex with PS, and the complex then analysed by X-ray crystallography to identify the actual position of the bound ligand. The structure and/or functional groups of the ligand can then be adjusted, if necessary, in view of the results of the X-ray analysis, and the synthesis and analysis sequence repeated until an optimised ligand is obtained. Related approaches to structure-based drug design are also discussed in Bohacek et al., Medicinal Research Reviews, Vol.16, (1996), 3-50.

[0221] As a result of the determination of the PS 3D structure, more purely computational techniques for rational drug design may also be used to design PS inhibitors (for an overview of these techniques see e.g. Walters et al. mentioned above). For example, automated ligand-receptor docking programs (discussed e.g. by Jones et al. in Current Opinion in Biotechnology, Vol.6, (1995), 652-656) which require accurate information on the atomic coordinates of target receptors may be used to design potential PS inhibitors.

[0222] Linked-fragment approaches to drug design also require accurate information on the atomic coordinates of target receptors. The basic idea behind these approaches is to determine (computationally or experimentally) the binding locations of plural ligands to a target molecule, and then construct a molecular scaffold to connect the ligands together in such a way that their relative binding positions are preserved. The ligands may be provided computationally and modelled in a computer system, or provided in an experimental setting, wherein crystals according to the invention are provided and a plurality of ligands soaked separately or in mixed pools into the crystal prior to X-ray analysis and determination of their location.

[0223] The binding site of two or more ligands are determined and may be connected to form a potential lead compound that can be further refined using e.g. the iterative technique of Greer et al. For a virtual linked-fragment approach see Verlinde et al., J. of Computer-Aided Molecular Design, 6, (1992), 131-147, and for NMR and X-ray approaches see Shuker et al., Science, 274, (1996), 1531-1534 and Stout et al., Structure, 6, (1998), 839-848. The use of these approaches to design PS inhibitors is made possible by the determination of the PS structure.

[0224] Many of the techniques and approaches to structure-based drug design described above rely at some stage on X-ray analysis to identify the binding position of a ligand in a ligand-protein complex. A common way of doing this is to perform X-ray crystallography on the complex, produce a difference Fourier electron density map, and associate a particular pattern of electron density with the ligand. However, in order to produce the map (as explained e.g. by Blundell et al. mentioned above) it is necessary to know beforehand the protein 3D structure (or at least the protein structure factors). Therefore, determination of the PS structure also allows difference Fourier electron density maps of PS-ligand complexes to be produced, which can greatly assist the process of rational drug design.

[0225] The approaches to structure-based drug design described above all require initial identification of possible compounds for interaction with target bio-molecule (in this case PS). Sometimes these compounds are known e.g. from the research literature. However, when they are not, or when novel compounds are wanted, a first stage of the drug design program may involve computer-based in silico screening of compound databases (such as the Cambridge Structural Database) with the aim of identifying compounds which interact with the active site or sites of the target bio-molecule. Screening selection criteria may be based on pharmacokinetic properties such as metabolic stability and toxicity. However, determination of the PS structure allows the architecture and chemical nature of each PS active site to be identified, which in turn allows the geometric and functional constraints of a descriptor for the potential modulator of PS activity to be derived. The descriptor is, therefore, a type of virtual 3-D pharmacophore, which can also be used as selection criteria or filter for database screening.

[0226] Compounds which have a chemical structure selected using the methods of the invention described herein, wherein said compounds are PS modulators, form a further aspect of the invention. Such compounds may be used in methods of medical treatments, such as in the treatment of bacterial infections in the human or animal body. The compounds may be used alone or in conjunction with other anti-bacterial compounds to enhance their effect.

[0227] While the invention has been described in conjunction with the exemplary embodiments described above, many equivalent modifications and variations will be apparent to those skilled in the art when given this disclosure. Accordingly, the exemplary embodiments of the invention set forth are considered to be illustrative and not limiting. Various changes to the described embodiments may be made without departing from the spirit and scope of the invention.

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1TABLE 1REMARK Written by O version 6.2.1REMARK Sun Dec 19 17:28:32 1999CRYST166.03178.07577.12690.00103.7190.00ORIGX11.0000000.0000000.0000000.00000ORIGX20.0000001.0000000.0000000.00000ORIGX30.0000000.0000001.0000000.00000SCALE10.0151440.0000000.0036940.00000SCALE20.0000000.0128080.0000000.00000SCALE30.0000000.0000000.0133460.00000AtomAtomicMonomer AtypeXYZOcc.BNo.ATOM1NMETA121.4805.6529.3501.0040.777ATOM2CAMETA122.8286.2149.1151.0037.516ATOM3CMETA123.4716.72110.3941.0037.126ATOM4OMETA122.9547.65910.9991.0037.528ATOM5CBMETA122.7777.3858.1301.0035.786ATOM6CGMETA124.2227.7487.7411.0033.606ATOM7SDMETA124.1588.8826.3351.0030.3616ATOM8CEMETA123.87410.4297.1971.0027.916ATOM9NLEUA224.5656.12510.8351.0033.767ATOM10CALEUA225.2386.57312.0141.0033.246ATOM11CLEUA226.1507.74511.6961.0032.316ATOM12OLEUA226.8567.63710.6791.0031.548ATOM13CBLEUA226.1385.46712.5711.0036.116ATOM14CGLEUA225.5784.09812.8861.0040.236ATOM15CD1LEUA226.7413.16413.2531.0039.016ATOM16CD2LEUA224.5664.12114.0181.0040.876ATOM17NILEA326.2338.77812.4811.0030.547ATOM18CAILEA327.1489.86912.3031.0030.816ATOM19CILEA328.0909.80113.5091.0031.506ATOM20OILEA327.6169.91814.6421.0031.898ATOM21CBILEA326.52311.28012.2491.0031.526ATOM22CG1ILEA325.57911.38311.0411.0034.356ATOM23CG2ILEA327.61012.34812.2271.0033.276ATOM24CD1ILEA324.91312.76911.0181.0034.986ATOM25NILEA429.3509.49313.2961.0026.667ATOM26CAILEA430.3529.34514.3401.0027.866ATOM27CILEA431.31410.51014.3371.0028.366ATOM28OILEA431.89610.95613.3221.0026.388ATOM29CBILEA431.1057.99814.1431.0027.576ATOM30CG1ILEA430.1256.84713.9720.5027.406ATOM31CG2ILEA432.0677.77915.3120.5026.536ATOM32CD1ILEA429.2016.52615.1130.5028.006ATOM33NGLUA531.63311.05315.5371.0025.127ATOM34CAGLUA532.52612.18615.6551.0028.916ATOM35CGLUA533.84311.93416.3571.0026.186ATOM36OGLUA534.72412.77916.3001.0027.458ATOM37CBGLUA531.76913.30316.4411.0031.106ATOM38CGGLUA530.61113.87115.6271.0034.626ATOM39CDGLUA529.79514.92916.3551.0040.386ATOM40OE1GLUA530.26315.57917.3061.0041.788ATOM41OE2GLUA528.62515.15315.9711.0043.118ATOM42NTHRA633.97610.82317.0941.0027.417ATOM43CATHRA635.18810.58717.8481.0027.216ATOM44CTHRA635.9699.34517.3841.0026.946ATOM45OTHRA635.2948.39716.9601.0025.748ATOM46CBTHRA634.86710.40019.3511.0029.816ATOM47OG1THRA634.1759.17019.6081.0030.138ATOM48CG2THRA633.96711.52819.8521.0029.596ATOM49NLEUA737.2499.35917.6791.0027.767ATOM50CALEUA738.0528.17517.2801.0027.996ATOM51CLEUA737.6846.89918.0061.0029.616ATOM52OLEUA737.5465.84517.3811.0026.948ATOM53CBLEUA739.5268.51517.4601.0028.026ATOM54CGLEUA740.0119.72516.6781.0031.716ATOM55CD1LEUA741.5239.84016.7991.0034.046ATOM56CD2LEUA739.6129.64115.2191.0032.766ATOM57NPROA837.4346.91319.3131.0030.587ATOM58CAPROA837.0815.68720.0131.0029.866ATOM59CPROA835.8145.06219.5051.0028.236ATOM60OPROA835.7013.84519.3941.0025.908ATOM61CBPROA837.0016.10721.4851.0031.836ATOM62CGPROA837.8167.34521.5931.0031.446ATOM63CDPROA837.6018.05320.2431.0030.626ATOM64NLEUA934.7545.83819.2391.0027.497ATOM65CALEUA933.4895.34918.7461.0028.036ATOM66CLEUA933.6254.89617.2811.0025.696ATOM67OLEUA932.9603.90716.9781.0026.008ATOM68CBLEUA932.3766.39318.9201.0031.676ATOM69CGLEUA932.0896.74120.4001.0035.646ATOM70CD1LEUA931.0377.82420.5731.0035.736ATOM71CD2LEUA931.6365.49321.1541.0037.266ATOM72NLEUA1034.5325.51216.5261.0025.457ATOM73CALEUA1034.7635.04515.1541.0023.196ATOM74CLEUA1035.4613.67815.2281.0023.876ATOM75OLEUA1035.0172.73014.5921.0023.858ATOM76CBLEUA1035.5776.08214.3501.0021.876ATOM77CGLEUA1036.0125.56012.9531.0022.516ATOM78CD1LEUA1034.8295.39712.0071.0022.756ATOM79CD2LEUA1037.0726.48812.3371.0023.026ATOM80NARGA1136.4233.57116.1501.0025.147ATOM81CAARGA1137.1912.30416.2321.0028.376ATOM82CARGA1136.2361.20916.6421.0029.206ATOM83OARGA1136.2880.11316.0661.0027.748ATOM84CBARGA1138.3992.55617.1421.0031.486ATOM85CGARGA1139.1411.27917.5441.0036.426ATOM86CDARGA1140.3841.58618.4011.0040.766ATOM87NEARGA1140.9480.32718.8571.0044.297ATOM88CZARGA1140.627−0.52419.8191.0045.486ATOM89NH1ARGA1139.610−0.29720.6441.0047.347ATOM90NH2ARGA1141.306−1.65620.0081.0045.047ATOM91NGLNA1235.3471.47417.5911.0026.327ATOM92CAGLNA1234.3640.45317.9681.0028.526ATOM93CGLNA1233.550−0.05016.7981.0027.486ATOM94OGLNA1233.340−1.24816.5791.0025.618ATOM95CBGLNA1233.4501.03219.0511.0030.816ATOM96CGGLNA1232.3640.02219.4831.0034.436ATOM97CDGLNA1231.5130.66220.5701.0037.806ATOM98OE1GLNA1231.8040.35421.7431.0043.758ATOM99NE2GLNA1230.5451.49520.2931.0038.117ATOM100NGLNA1332.9380.87916.0251.0025.567ATOM101CAGLNA1332.1100.49714.9011.0024.826ATOM102CGLNA1332.889−0.23513.8041.0023.466ATOM103OGLNA1332.360−1.20913.3261.0024.238ATOM104CBGLNA1331.4271.70614.2131.0028.906ATOM105CGGLNA1330.4712.39715.1541.0034.736ATOM106CDGLNA1329.2011.61115.4051.0037.696ATOM107OE1GLNA1328.6970.91314.5191.0040.128ATOM108NE2GLNA1328.7651.76016.6461.0039.647ATOM109NILEA1434.0750.25813.4931.0021.487ATOM110CAILEA1434.904−0.41312.4821.0023.366ATOM111CILEA1435.252−1.83312.9781.0023.786ATOM112OILEA1435.100−2.75412.1631.0024.988ATOM113CBILEA1436.1570.38812.1541.0024.056ATOM114CG1ILEA1435.7521.75611.4921.0023.686ATOM115CG2ILEA1437.152−0.37211.2581.0023.446ATOM116CD1ILEA1434.9811.57110.1851.0022.336ATOM117NARGA1535.691−1.94614.2101.0024.687ATOM118CAARGA1536.062−3.33114.6581.0024.366ATOM119CARGA1534.868−4.23014.5001.0024.626ATOM120OARGA1534.925−5.35813.9911.0026.618ATOM121CBARGA1536.618−3.30416.0871.0024.776ATOM122CGARGA1538.037−2.76016.1691.0029.786ATOM123CDARGA1538.488−2.55617.6091.0031.546ATOM124NEARGA1538.632−3.87218.2411.0034.587ATOM125CZARGA1539.603−4.74117.9961.0036.366ATOM126NH1ARGA1540.588−4.48417.1421.0037.877ATOM127NH2ARGA1539.609−5.89618.6381.0037.417ATOM128NARGA1633.681−3.78814.9251.0023.167ATOM129CAARGA1632.495−4.64314.8431.0024.976ATOM130CARGA1632.091−5.00713.4531.0026.586ATOM131OARGA1631.688−6.11213.1341.0025.548ATOM132CBARGA1631.335−3.90515.5651.0026.816ATOM133CGARGA1631.739−3.85817.0371.0030.826ATOM134CDARGA1630.609−3.39317.9531.0035.276ATOM135NEARGA1631.145−3.44019.3311.0038.727ATOM136CZARGA1630.380−3.40720.4311.0041.506ATOM137NH1ARGA1629.057−3.35020.2791.0041.647ATOM138NH2ARGA1630.986−3.47821.6161.0040.817ATOM139NLEUA1732.236−4.01612.5031.0025.607ATOM140CALEUA1731.869−4.34211.1481.0025.516ATOM141CLEUA1732.796−5.38210.5471.0025.776ATOM142OLEUA1732.287−6.2969.8821.0027.728ATOM143CBLEUA1731.929−3.06710.2511.0026.536ATOM144CGLEUA1730.763−2.13110.5741.0028.036ATOM145CD1LEUA1731.127−0.70710.1251.0029.846ATOM146CD2LEUA1729.455−2.5549.9411.0030.486ATOM147NARGA1834.062−5.18710.8111.0025.727ATOM148CAARGA1835.021−6.17210.2781.0026.506ATOM149CARGA1834.894−7.54410.9891.0027.796ATOM150OARGA1834.993−8.56410.3291.0026.328ATOM151CBARGA1836.436−5.66510.4051.0028.866ATOM152CGARGA1836.506−4.2919.6851.0031.176ATOM153CDARGA1837.972−4.0109.4711.0036.046ATOM154NEARGA1838.502−4.8348.3641.0039.737ATOM155CZARGA1839.788−5.1978.4091.0041.346ATOM156NH1ARGA1840.523−4.8069.4561.0042.677ATOM157NH2ARGA1840.324−5.9217.4321.0041.847ATOM158NMETA1934.537−7.45812.2591.0025.787ATOM159CAMETA1934.344−8.73513.0101.0027.536ATOM160CMETA1933.230−9.52412.3711.0026.646ATOM161OMETA1933.236−10.74712.1811.0025.818ATOM162CBMETA1934.097−8.37714.4731.0024.766ATOM163CGMETA1933.680−9.54715.3501.0026.076ATOM164SDMETA1931.960−10.07515.2861.0024.5916ATOM165CEMETA1931.123−8.58115.7961.0028.156ATOM166NGLUA2032.202−8.84411.8551.0028.387ATOM167CAGLUA2031.083−9.47111.1561.0028.356ATOM168CGLUA2031.345−9.8759.7201.0031.766ATOM169OGLUA2030.395−10.3629.0771.0032.538ATOM170CBGLUA2029.874−8.50211.1031.0030.906ATOM171CGGLUA2029.474−8.10312.4931.0031.146ATOM172NGLYA2132.531−9.6769.2171.0029.467ATOM173CAGLYA2132.968−10.0457.9011.0030.446ATOM174CGLYA2132.503−9.0166.8441.0028.106ATOM175OGLYA2132.465−9.4575.7051.0030.388ATOM176NLYSA2232.195−7.8157.2691.0027.017ATOM177CALYSA2231.684−6.9096.1841.0026.806ATOM178CLYSA2232.855−6.2935.4411.0026.416ATOM179OLYSA2233.844−5.9446.0971.0027.418ATOM180CBLYSA2230.773−5.8836.8251.0027.506ATOM181CGLYSA2229.392−6.5297.1521.0032.216ATOM182CDLYSA2228.721−5.5708.1181.0037.876ATOM183CELYSA2227.207−5.7528.1591.0042.386ATOM184NZLYSA2226.574−4.4008.4471.0046.007ATOM185NARGA2332.737−6.1594.1281.0026.607ATOM186CAARGA2333.781−5.5033.3251.0027.626ATOM187CARGA2333.468−4.0083.3501.0025.546ATOM188OARGA2332.293−3.6773.2091.0025.628ATOM189CBARGA2333.784−6.1011.9341.0031.466ATOM190CGARGA2334.506−5.4330.8011.0039.276ATOM191CDARGA2334.206−5.965−0.6101.0043.156ATOM192NEARGA2335.366−5.731−1.4661.0045.637ATOM193CZARGA2336.577−6.268−1.2621.0046.186ATOM194NH1ARGA2336.841−7.101−0.2721.0047.317ATOM195NH2ARGA2337.537−5.954−2.1171.0048.287ATOM196NVALA2434.412−3.1653.6971.0023.627ATOM197CAVALA2434.196−1.7433.9001.0022.066ATOM198CVALA2434.785−0.8912.7821.0017.496ATOM199OVALA2435.924−1.1662.3921.0018.138ATOM200CBVALA2434.830−1.2795.2181.0022.916ATOM201CG1VALA2434.6770.1985.4521.0024.866ATOM202CG2VALA2434.173−2.0106.4051.0024.106ATOM203NALAA2534.0230.0992.3151.0017.827ATOM204CAALAA2534.5970.9391.2791.0018.166ATOM205CALAA2534.5932.2722.0041.0018.486ATOM206OALAA2533.6732.6672.7681.0022.088ATOM207CBALAA2533.8631.032−0.0301.0020.306ATOM208NLEUA2635.5793.1421.7261.0016.717ATOM209CALEUA2635.7914.4382.2661.0016.656ATOM210CLEUA2635.8195.5071.1521.0017.576ATOM211OLEUA2636.4975.3210.1461.0018.908ATOM212CBLEUA2637.1204.6283.0381.0018.226ATOM213CGLEUA2637.4586.0663.4611.0018.696ATOM214CD1LEUA2636.5006.6574.5111.0020.436ATOM215CD2LEUA2638.8876.0614.0061.0020.456ATOM216NVALA2735.0656.5691.3181.0016.547ATOM217CAVALA2735.0287.7120.4181.0016.696ATOM218CVALA2735.4938.9151.2081.0015.966ATOM219OVALA2734.6439.4951.8911.0017.628ATOM220CBVALA2733.6368.038−0.1961.0018.006ATOM221CG1VALA2733.7389.238−1.1571.0021.636ATOM222CG2VALA2733.0576.801−0.8691.0020.056ATOM223NPROA2836.7289.4031.1001.0018.637ATOM224CAPROA2837.26510.5431.7761.0019.426ATOM225CPROA2836.81411.8641.1981.0020.366ATOM226OPROA2836.94111.994−0.0241.0021.388ATOM227CBPROA2838.77510.4661.5891.0023.046ATOM228CGPROA2839.0369.1470.9451.0023.716ATOM229CDPROA2837.7658.6410.3091.0019.696ATOM230NTHRA2936.20912.7651.9571.0020.057ATOM231CATHRA2935.75214.0461.4261.0020.416ATOM232CTHRA2936.03615.1592.4391.0018.556ATOM233OTHRA2936.27114.9223.6181.0019.348ATOM234CBTHRA2934.25414.0691.0531.0021.166ATOM235OG1THRA2933.51214.4392.2421.0019.828ATOM236CG2THRA2933.65812.7620.5371.0020.336ATOM237NMETA3035.89716.3912.0031.0020.477ATOM238CAMETA3035.99817.6162.8111.0020.826ATOM239CMETA3034.58718.2812.8151.0023.336ATOM240OMETA3034.46519.4883.1151.0023.428ATOM241CBMETA3037.06518.6232.3751.0021.066ATOM242CGMETA3038.44617.9252.3571.0021.026ATOM243SDMETA3039.74019.1082.8161.0024.2416ATOM244CEMETA3039.43120.4611.6871.0026.956ATOM245NGLYA3133.57617.4772.6161.0021.217ATOM246CAGLYA3132.18917.9852.7051.0024.386ATOM247CGLYA3131.83518.9461.5631.0024.716ATOM248OGLYA3132.49818.9090.5241.0022.948ATOM249NASNA3230.71219.6501.6371.0024.087ATOM250CAASNA3230.26920.5500.5521.0022.886ATOM251CASNA3229.99519.636−0.6551.0022.706ATOM252OASNA3230.51919.801−1.7621.0025.358ATOM253CBASNA3231.26921.6540.2531.0027.386ATOM254CGASNA3230.61222.708−0.6581.0031.016ATOM255OD1ASNA3229.39022.842−0.5311.0033.268ATOM256ND2ASNA3231.39223.283−1.5381.0031.517ATOM257NLEUA3329.25018.551−0.4281.0022.177ATOM258CALEUA3329.11117.438−1.3431.0020.926ATOM259CLEUA3328.30017.796−2.5941.0023.496ATOM260OLEUA3327.32518.519−2.3971.0025.068ATOM261CBLEUA3328.47916.200−0.6681.0021.066ATOM262CGLEUA3329.37215.7130.5011.0021.766ATOM263CD1LEUA3328.82114.4311.1081.0024.926ATOM264CD2LEUA3330.83415.4950.0731.0021.136ATOM265NHISA3428.69117.217−3.7061.0021.317ATOM266CAHISA3427.92917.454−4.9531.0019.686ATOM267CHISA3427.79316.165−5.6981.0021.696ATOM268OHISA3428.07315.035−5.2181.0021.018ATOM269CBHISA3428.64818.575−5.7221.0020.006ATOM270CGHISA3430.06218.267−6.0781.0023.696ATOM271ND1HISA3430.44917.170−6.7701.0026.077ATOM272CD2HISA3431.21118.953−5.7781.0026.196ATOM273CE1HISA3431.77617.161−6.8901.0027.036ATOM274NE2HISA3432.26218.221−6.2961.0027.657ATOM275NASPA3527.27716.218−6.9571.0020.967ATOM276CAASPA3526.99215.008−7.6851.0021.216ATOM277CASPA3528.21314.132−7.9621.0020.166ATOM278OASPA3528.00612.921−8.0791.0022.178ATOM279CBASPA3526.38615.393−9.0611.0023.096ATOM280CGASPA3524.95915.842−8.9571.0026.286ATOM281OD1ASPA3524.27315.662−7.9291.0027.108ATOM282OD2ASPA3524.43916.326−10.0181.0025.608ATOM283NGLYA3629.37514.766−8.0561.0021.987ATOM284CAGLYA3630.62014.030−8.2441.0021.776ATOM285CGLYA3630.78613.041−7.0651.0022.776ATOM286OGLYA3631.15711.870−7.2451.0022.338ATOM287NHISA3730.62013.573−5.8491.0022.487ATOM288CAHISA3730.75312.759−4.6421.0019.906ATOM289CHISA3729.68811.715−4.5641.0020.486ATOM290OHISA3729.88610.568−4.1111.0020.518ATOM291CBHISA3730.65913.645−3.3711.0020.776ATOM292CGHISA3731.60414.773−3.3101.0023.286ATOM293ND1HISA3732.94714.667−2.9291.0028.537ATOM294CD2HISA3731.40716.089−3.5441.0019.826ATOM295CE1HISA3733.53615.843−2.8701.0023.536ATOM296NE2HISA3732.58516.736−3.2501.0026.847ATOM297NMETA3828.46911.976−5.0801.0019.187ATOM298CAMETA3827.40910.961−5.0351.0019.766ATOM299CMETA3827.7959.798−5.9551.0022.396ATOM300OMETA3827.4768.670−5.6141.0021.948ATOM301CBMETA3826.03811.520−5.4221.0023.146ATOM302CGMETA3825.48212.594−4.4471.0025.876ATOM303SDMETA3825.33211.996−2.7261.0028.9316ATOM304CEMETA3826.69012.846−1.9801.0025.746ATOM305NLYSA3928.49310.034−7.0691.0019.547ATOM306CALYSA3928.9438.945−7.9211.0021.236ATOM307CLYSA3929.9958.090−7.2051.0019.486ATOM308OLYSA3929.9476.878−7.2831.0019.638ATOM309CBLYSA3929.5249.474−9.2361.0023.046ATOM310CGLYSA3929.9778.354−10.2001.0023.736ATOM311CDLYSA3928.8317.464−10.6631.0029.696ATOM312CELYSA3929.3926.340−11.5761.0032.236ATOM313NZLYSA3928.2075.549−12.0951.0035.957ATOM314NLEUA4030.8698.716−6.3871.0018.597ATOM315CALEUA4031.8297.935−5.5871.0019.306ATOM316CLEUA4031.0657.001−4.6521.0017.326ATOM317OLEUA4031.4335.818−4.4671.0019.588ATOM318CBLEUA4032.7258.865−4.8221.0020.846ATOM319CGLEUA4033.5779.868−5.6411.0021.986ATOM320CD1LEUA4034.51010.649−4.7141.0019.786ATOM321CD2LEUA4034.3689.211−6.7591.0022.476ATOM322NVALA4130.0797.532−3.9571.0019.067ATOM323CAVALA4129.2606.732−3.0161.0018.096ATOM324CVALA4128.5985.614−3.7361.0017.626ATOM325OVALA4128.5374.470−3.2581.0019.888ATOM326CBVALA4128.2537.674−2.2651.0020.516ATOM327CG1VALA4127.2116.841−1.5141.0021.026ATOM328CG2VALA4129.0108.629−1.3361.0019.996ATOM329NASPA4228.0105.882−4.9521.0018.327ATOM330CAASPA4227.3554.768−5.6141.0020.186ATOM331CASPA4228.3123.653−5.9951.0020.776ATOM332OASPA4227.9772.483−5.9431.0022.328ATOM333CBASPA4226.6675.238−6.9201.0022.546ATOM334CGASPA4225.5316.164−6.6521.0024.066ATOM335OD1ASPA4224.9086.188−5.5701.0027.498ATOM336OD2ASPA4225.1406.976−7.5581.0030.838ATOM337NGLUA4329.5394.041−6.4191.0020.927ATOM338CAGLUA4330.5283.015−6.7531.0022.396ATOM339CGLUA4330.9242.224−5.5121.0021.746ATOM340OGLUA4331.1851.036−5.6231.0023.668ATOM341CBGLUA4331.8163.583−7.3421.0023.366ATOM342CGGLUA4331.5604.030−8.7921.0032.686ATOM343CDGLUA4331.4502.806−9.7051.0034.946ATOM344OE1GLUA4332.1131.776−9.5171.0039.248ATOM345OE2GLUA4330.5902.908−10.6061.0042.508ATOM346NALAA4431.1032.914−4.3721.0021.597ATOM347CAALAA4431.4132.228−3.1311.0020.246ATOM348CALAA4430.2411.299−2.7361.0022.056ATOM349OALAA4430.5750.162−2.3241.0023.778ATOM350CBALAA4431.6983.226−2.0251.0019.636ATOM351NLYSA4529.0331.800−2.8431.0024.117ATOM352CALYSA4527.8880.912−2.4991.0026.006ATOM353CLYSA4527.912−0.215−3.4711.0027.196ATOM354OLYSA4527.573−1.297−2.9701.0028.018ATOM355CBLYSA4526.5501.612−2.5551.0028.176ATOM356CGLYSA4526.3312.723−1.5441.0033.536ATOM357CDLYSA4525.6132.271−0.2771.0040.206ATOM358CELYSA4524.3651.437−0.5861.0042.166ATOM359NZLYSA4523.3321.4670.4751.0047.057ATOM360NALAA4628.221−0.250−4.714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97ATOM720CAVALA9029.5779.2008.2961.0023.346ATOM721CVALA9030.5519.5189.4311.0024.946ATOM722OVALA9030.0419.58110.5751.0025.448ATOM723CBVALA9028.60210.3668.1531.0021.616ATOM724CG1VALA9029.29411.6927.9661.0023.246ATOM725CG2VALA9027.69510.0656.9451.0024.016ATOM726NPHEA9131.8199.7369.1201.0020.627ATOM727CAPHEA9132.77910.10610.1311.0021.256ATOM728CPHEA9133.00811.5899.9661.0022.656ATOM729OPHEA9133.61212.0288.9571.0020.898ATOM730CBPHEA9134.0599.2549.9681.0020.016ATOM731CGPHEA9135.1819.63910.8971.0020.026ATOM732CD1PHEA9134.9549.71612.2771.0020.826ATOM733CD2PHEA9136.4659.83010.4211.0021.386ATOM734CE1PHEA9136.00410.04513.1501.0021.056ATOM735CE2PHEA9137.50310.19611.2811.0023.766ATOM736CZPHEA9137.26110.23312.6311.0021.996ATOM737NALAA9232.58012.38210.9851.0023.097ATOM738CAALAA9232.75013.82410.8981.0023.046ATOM739CALAA9233.40614.38712.1421.0024.156ATOM740OALAA9232.69914.98612.9791.0024.458ATOM741CBALAA9231.36814.49610.7171.0023.416ATOM742NPROA9334.70114.25212.2841.0023.107ATOM743CAPROA9335.38714.63813.5071.0021.876ATOM744CPROA9335.69516.09313.5601.0023.676ATOM745OPROA9335.74016.79012.5101.0024.718ATOM746CBPROA9336.68713.79813.4261.0021.946ATOM747CGPROA9337.00213.90411.9301.0023.586ATOM748CDPROA9335.64313.55311.3361.0021.296ATOM749NSERA9435.94016.66414.7521.0023.637ATOM750CASERA9436.44718.02214.8121.0026.176ATOM751CSERA9437.93918.11714.5611.0026.126ATOM752OSERA9438.70017.12614.5881.0025.248ATOM753CBSERA9436.15118.61716.2071.0026.906ATOM754OGSERA9436.93017.87117.1681.0027.238ATOM755NVALA9538.48719.30814.3081.0025.697ATOM756CAVALA9539.90019.51914.1151.0025.506ATOM757CVALA9540.63919.10715.4091.0028.176ATOM758OVALA9541.69218.47515.3071.0027.548ATOM759CBVALA9540.31920.96313.7881.0027.406ATOM760CG1VALA9541.80821.23613.9291.0027.916ATOM761CG2VALA9539.87321.26312.3461.0026.366ATOM762NLYSA9640.04719.40516.5701.0026.827ATOM763CALYSA9640.71818.99417.8231.0028.896ATOM764CLYSA9640.77317.47417.9621.0028.616ATOM765OLYSA9641.72316.95118.5391.0027.958ATOM766CBLYSA9640.01319.55019.0661.0029.196ATOM767NGLUA9739.75616.76517.4861.0028.367ATOM768CAGLUA9739.74815.29517.5831.0029.806ATOM769CGLUA9740.83014.67416.7081.0029.136ATOM770OGLUA9741.56513.75217.1261.0029.248ATOM771CBGLUA9738.36514.78217.2141.0029.056ATOM772CGGLUA9738.19413.26517.3031.0028.836ATOM773CDGLUA9738.13312.79618.7621.0030.816ATOM774OE1GLUA9738.04613.68719.6491.0032.008ATOM775OE2GLUA9738.13211.59219.0801.0028.328ATOM776NILEA9841.06615.19415.5161.0026.747ATOM777CAILEA9842.11014.67314.6411.0024.886ATOM778CILEA9843.48315.21914.9551.0026.676ATOM779OILEA9844.48514.45914.8521.0024.098ATOM780CBILEA9841.81714.97213.1471.0023.796ATOM781CG1ILEA9840.48314.33712.7891.0022.356ATOM782CG2ILEA9842.97114.48612.2521.0022.396ATOM783CD1ILEA9840.43112.80412.8651.0024.576ATOM784NTYRA9943.60316.49315.3751.0024.397ATOM785CATYRA9944.88617.12715.5851.0026.576ATOM786CTYRA9944.91717.78816.9781.0026.986ATOM787OTYRA9944.95918.98417.0801.0029.928ATOM788CBTYRA9945.24418.18514.5141.0024.586ATOM789CGTYRA9945.31817.67313.0801.0024.596ATOM790CD1TYRA9944.46118.08612.0851.0023.636ATOM791CD2TYRA9946.37116.83812.7091.0023.016ATOM792CE1TYRA9944.57317.67710.7601.0023.556ATOM793CE2TYRA9946.49116.35811.4051.0025.756ATOM794CZTYRA9945.59316.77310.4471.0024.336ATOM795OHTYRA9945.81416.3409.1601.0022.628ATOM796NPROA10044.89117.00418.0201.0029.547ATOM797CAPROA10044.81917.56319.4011.0030.816ATOM798CPROA10046.02418.41119.7231.0033.046ATOM799OPROA10045.85519.35120.5451.0034.958ATOM800CBPROA10044.65216.35820.2911.0032.036ATOM801CGPROA10045.37615.27719.5171.0031.656ATOM802CDPROA10044.89415.53218.0811.0029.866ATOM803NASNA10147.17718.23419.1161.0030.097ATOM804CAASNA10148.36419.03019.4061.0029.386ATOM805CASNA10148.73219.92518.2581.0028.346ATOM806OASNA10149.83120.47418.1331.0029.738ATOM807CBASNA10149.57318.11119.7261.0032.636ATOM808CGASNA10149.13617.04420.6931.0032.296ATOM809OD1ASNA10149.09515.83920.3581.0035.888ATOM810ND2ASNA10148.72517.48021.8681.0033.547ATOM811NGLYA10247.76420.15817.3441.0028.247ATOM812CAGLYA10248.01820.96916.1921.0028.546ATOM813CGLYA10248.57220.12215.0541.0028.736ATOM814OGLYA10248.84818.91815.2121.0028.808ATOM815NTHRA10348.79720.78613.9291.0028.457ATOM816CATHRA10349.27120.03512.7551.0027.446ATOM817CTHRA10350.75120.12112.5841.0027.756ATOM818OTHRA10351.41919.27011.9791.0028.248ATOM819CBTHRA10348.58520.54511.4611.0028.396ATOM820OG1THRA10349.01121.91111.2871.0029.318ATOM821CG2THRA10347.08120.41011.5751.0025.686ATOM822NGLUA10451.41021.11413.1891.0026.947ATOM823CAGLUA10452.84321.27412.9531.0030.656ATOM824CGLUA10453.68220.14913.5721.0027.876ATOM825OGLUA10454.75519.90213.0101.0030.988ATOM826CBGLUA10453.35322.61713.5151.0034.136ATOM827CGGLUA10452.61323.74612.7841.0040.226ATOM828CDGLUA10451.31924.21113.4111.0044.216ATOM829OE1GLUA10450.58323.55114.1871.0042.688ATOM830OE2GLUA10450.97225.40913.0901.0048.998ATOM831NTHRA10553.21019.61814.6861.0024.877ATOM832CATHRA10554.11218.55415.2301.0025.376ATOM833CTHRA10553.58617.17014.9621.0024.146ATOM834OTHRA10554.10016.16215.5041.0023.648ATOM835CBTHRA10554.30118.76316.7351.0024.296ATOM836OG1THRA10553.03718.77317.3631.0027.378ATOM837CG2THRA10555.02020.09816.9991.0027.016ATOM838NHISA10652.45617.09414.2511.0022.377ATOM839CAHISA10651.89715.76013.9551.0022.536ATOM840CHISA10652.74815.03112.9271.0020.086ATOM841OHISA10653.28915.55211.9601.0022.958ATOM842CBHISA10650.45715.96213.4321.0020.216ATOM843CGHISA10649.53414.79113.3861.0019.836ATOM844ND1HISA10649.65013.88312.3501.0019.737ATOM845CD2HISA10648.48414.38714.1121.0018.646ATOM846CE1HISA10648.69513.00312.5091.0017.486ATOM847NE2HISA10647.91413.25513.5331.0019.687ATOM848NTHRA10752.77213.68913.0621.0021.057ATOM849CATHRA10753.46612.84012.1171.0020.536ATOM850CTHRA10752.94613.06610.6971.0020.026ATOM851OTHRA10751.73013.30110.6841.0020.348ATOM852CBTHRA10753.23211.36612.5251.0021.226ATOM853OG1THRA10753.80811.18513.8481.0022.218ATOM854CG2THRA10753.85610.36411.5401.0021.836ATOM855NTYRA10853.76913.1139.6991.0020.017ATOM856CATYRA10853.22413.2868.3471.0022.776ATOM857CTYRA10853.79612.2317.4051.0021.916ATOM858OTYRA10854.79411.5327.6051.0019.888ATOM859CBTYRA10853.50514.6957.8601.0023.516ATOM860CGTYRA10854.97815.0767.7621.0024.546ATOM861CD1TYRA10855.70714.8326.6241.0025.826ATOM862CD2TYRA10855.62315.6778.8571.0026.496ATOM863CE1TYRA10857.05115.1466.5261.0029.126ATOM864CE2TYRA10856.97016.0248.7811.0029.066ATOM865CZTYRA10857.66415.7337.6311.0029.446ATOM866OHTYRA10858.99516.0727.4781.0032.478ATOM867NVALA10953.05212.1256.2801.0019.537ATOM868CAVALA10953.43111.2135.1941.0020.386ATOM869CVALA10953.65312.0223.9541.0024.736ATOM870OVALA10952.75612.8113.5531.0023.818ATOM871CBVALA10952.26310.2304.9641.0020.046ATOM872CG1VALA10952.6199.3623.7311.0023.576ATOM873CG2VALA10951.9469.4206.2091.0017.726ATOM874NASPA11054.75311.8853.2371.0025.187ATOM875CAASPA11055.05412.6632.0471.0028.266ATOM876CASPA11055.45311.7840.8811.0025.006ATOM877OASPA11056.22010.8151.0061.0023.508ATOM878CBASPA11056.19913.5962.3831.0034.466ATOM879CGASPA11056.03115.0271.9701.0042.116ATOM880OD1ASPA11056.94515.7742.4031.0048.308ATOM881OD2ASPA11055.09815.4961.2901.0046.798ATOM882NVALA11154.85111.964−0.2721.0024.147ATOM883CAVALA11155.11111.236−1.4931.0023.806ATOM884CVALA11156.02312.085−2.3631.0024.566ATOM885OVALA11155.57213.037−3.0271.0025.128ATOM886CBVALA11153.77110.929−2.2181.0023.256ATOM887CG1VALA11154.02010.068−3.4561.0022.006ATOM888CG2VALA11152.81010.285−1.2461.0022.356ATOM889NPROA11257.27811.687−2.4531.0026.287ATOM890CAPROA11258.27412.438−3.2221.0027.976ATOM891CPROA11257.90612.619−4.6501.0030.726ATOM892OPROA11257.27211.711−5.2531.0030.378ATOM893CBPROA11259.53211.573−3.1061.0027.296ATOM894CGPROA11259.41310.926−1.7691.0027.606ATOM895CDPROA11257.90510.536−1.7621.0024.646ATOM896NGLYA11358.21113.800−5.2091.0030.667ATOM897CAGLYA11357.94014.000−6.6141.0032.726ATOM898CGLYA11356.54314.464−6.9261.0031.396ATOM899OGLYA11356.34615.614−7.2801.0030.618ATOM900NLEUA11455.55813.575−6.7721.0027.677ATOM901CALEUA11454.19213.922−7.0231.0028.506ATOM902CLEUA11453.67715.086−6.1861.0029.376ATOM903OLEUA11452.81015.829−6.6571.0033.058ATOM904CBLEUA11453.28312.710−6.7021.0029.666ATOM905CGLEUA11453.51511.551−7.6691.0031.756ATOM906CD1LEUA11452.70310.351−7.2331.0031.736ATOM907CD2LEUA11453.13411.977−9.0591.0035.506ATOM908NSERA11554.16115.180−4.9651.0026.507ATOM909CASERA11553.66416.206−4.0631.0027.526ATOM910CSERA11554.24517.582−4.4001.0030.006ATOM911OSERA11553.59018.536−3.9321.0028.188ATOM912CBSERA11553.97815.885−2.5991.0025.466ATOM913OGSERA11555.40715.846−2.4641.0030.738ATOM914NTHRA11655.31217.617−5.1771.0030.257ATOM915CATHRA11655.88418.969−5.4261.0032.646ATOM916CTHRA11655.85419.345−6.8701.0033.286ATOM917OTHRA11656.51620.337−7.2601.0037.488ATOM918CBTHRA11657.31819.018−4.8391.0031.686ATOM919OG1THRA11658.06617.923−5.4191.0033.818ATOM920CG2THRA11657.34818.863−3.3441.0030.916ATOM921NMETA11755.07518.691−7.7251.0034.707ATOM922CAMETA11754.97819.104−9.1161.0036.766ATOM923CMETA11753.59919.679−9.4081.0035.126ATOM924OMETA11752.72219.561−8.5691.0034.048ATOM925CBMETA11755.25817.952−10.0671.0038.706ATOM926CGMETA11754.49416.690−9.7071.0041.516ATOM927SDMETA11755.32715.244−10.4031.0045.1316ATOM928CEMETA11755.64315.848−12.0651.0043.906ATOM929NLEUA11853.44920.272−10.5781.0035.187ATOM930CALEUA11852.17320.846−10.9951.0036.736ATOM931CLEUA11851.57021.660−9.8771.0036.486ATOM932OLEUA11852.23622.552−9.3301.0036.608ATOM933CBLEUA11851.25219.706−11.4781.0038.226ATOM934CGLEUA11851.87218.829−12.5711.0039.366ATOM935CD1LEUA11851.00117.679−13.0511.0041.366ATOM936CD2LEUA11852.19419.710−13.7831.0041.806ATOM937NGLUA11950.32921.339−9.4811.0038.807ATOM938CAGLUA11949.64522.049−8.4111.0037.836ATOM939CGLUA11950.40122.088−7.1021.0038.276ATOM940OGLUA11950.41623.101−6.3931.0038.368ATOM941CBGLUA11948.25521.394−8.1411.0041.106ATOM942CGGLUA11947.47022.109−7.0491.0041.696ATOM943CDGLUA11946.08221.559−6.7841.0044.936ATOM944OE1GLUA11945.65420.593−7.4531.0040.858ATOM945OE2GLUA11945.37922.098−5.8921.0045.218ATOM946NGLYA12051.16521.031−6.8051.0035.617ATOM947CAGLYA12051.94520.951−5.5951.0033.606ATOM948CGLYA12053.03322.013−5.5401.0034.426ATOM949OGLYA12053.39022.405−4.4371.0036.338ATOM950NALAA12153.58822.394−6.6771.0035.017ATOM951CAALAA12154.62223.437−6.7411.0035.936ATOM952CALAA12154.06924.789−6.2951.0039.306ATOM953OALAA12154.75225.536−5.5881.0040.988ATOM954CBALAA12155.18923.547−8.1501.0032.296ATOM955NSERA12252.81825.124−6.6441.0041.407ATOM956CASERA12252.26126.415−6.2261.0044.406ATOM957CSERA12251.62626.354−4.8491.0045.246ATOM958OSERA12251.05627.328−4.3391.0044.998ATOM959CBSERA12251.22626.909−7.2411.0045.026ATOM960OGSERA12250.17825.972−7.4321.0046.988ATOM961NARGA12351.63425.169−4.1971.0045.657ATOM962CAARGA12351.04524.991−2.8761.0044.816ATOM963CARGA12351.90824.083−2.0061.0044.936ATOM964OARGA12351.55722.916−1.7881.0044.888ATOM965CBARGA12349.63124.419−2.9921.0045.816ATOM966CGARGA12348.62925.367−3.6301.0046.856ATOM967CDARGA12347.24824.736−3.7141.0050.246ATOM968NEARGA12346.46624.971−2.5041.0052.217ATOM969CZARGA12345.27124.437−2.2711.0052.646ATOM970NH1ARGA12344.71823.633−3.1691.0052.967ATOM971NH2ARGA12344.63324.708−1.1411.0053.347ATOM972NPROA12452.71724.827−1.6041.0044.277ATOM973CAPROA12453.66924.219−0.7251.0043.546ATOM974CPROA12453.07523.5010.4731.0043.436ATOM975OPROA12452.42724.2641.2231.0044.218ATOM976CBPROA12454.53425.391−0.2241.0043.616ATOM977CGPROA12454.39626.439−1.2571.0044.176ATOM978CDPROA12452.97126.302−1.7461.0044.926ATOM979NGLYA12553.24821.8970.8401.0039.197ATOM980CAGLYA12552.58521.4532.0611.0034.506ATOM981CGLYA12551.23020.7891.8091.0032.646ATOM982OGLYA12550.68920.1122.6691.0032.978ATOM983NHISA12650.59421.2460.7251.0029.927ATOM984CAHISA12649.25920.7760.3811.0029.416ATOM985CHISA12649.18619.2760.2561.0029.276ATOM986OHISA12648.50018.6371.0711.0029.298ATOM987CBHISA12648.78221.451−0.9341.0029.826ATOM988CGHISA12647.45320.951−1.4171.0030.876ATOM989ND1HISA12646.25421.263−0.7901.0032.427ATOM990CD2HISA12647.13520.149−2.4351.0030.126ATOM991CE1HISA12645.27420.643−1.3731.0030.816ATOM992NE2HISA12645.76519.970−2.3841.0033.877ATOM993NPHEA12749.88218.662−0.6981.0025.607ATOM994CAPHEA12749.77017.232−0.9221.0025.146ATOM995CPHEA12750.32016.3670.2211.0024.256ATOM996OPHEA12749.73315.3320.4901.0023.648ATOM997CBPHEA12750.45416.851−2.2641.0025.666ATOM998CGPHEA12749.51817.250−3.3981.0024.516ATOM999CD1PHEA12749.89918.239−4.3021.0025.766ATOM1000CD2PHEA12748.23916.734−3.5091.0026.776ATOM1001CE1PHEA12749.02618.618−5.3011.0027.576ATOM1002CE2PHEA12747.38117.086−4.5181.0027.776ATOM1003CZPHEA12747.74918.072−5.4441.0028.096ATOM1004NARGA12851.21816.9661.0061.0024.687ATOM1005CAARGA12851.64516.3772.2611.0023.446ATOM1006CARGA12850.40816.2833.1551.0021.066ATOM1007OARGA12850.19015.2993.8521.0022.128ATOM1008CBARGA12852.74317.1722.9751.0026.436ATOM1009CGARGA12853.05116.6444.3711.0028.476ATOM1010CDARGA12854.11617.5085.1171.0027.866ATOM1011NEARGA12855.34517.3364.3361.0031.987ATOM1012CZARGA12856.52617.8724.6991.0036.936ATOM1013NH1ARGA12856.63118.5615.8251.0034.287ATOM1014NH2ARGA12857.58617.6303.9121.0038.427ATOM1015NGLYA12949.58817.3373.1611.0021.217ATOM1016CAGLYA12948.39117.2744.0181.0021.016ATOM1017CGLYA12947.46816.1523.4841.0021.296ATOM1018OGLYA12946.78215.6014.3211.0021.308ATOM1019NVALA13047.31716.0842.1661.0021.707ATOM1020CAVALA13046.44115.0281.6341.0021.406ATOM1021CVALA13046.90813.5871.9701.0020.526ATOM1022OVALA13046.14012.8072.5421.0019.788ATOM1023CBVALA13046.25615.1790.1071.0022.236ATOM1024CG1VALA13045.49613.992−0.4791.0022.296ATOM1025CG2VALA13045.58716.550−0.1611.0022.536ATOM1026NSERA13148.18413.2861.7091.0022.627ATOM1027CASERA13148.66911.9512.0321.0022.396ATOM1028CSERA13148.61711.6853.5411.0020.266ATOM1029OSERA13148.32810.5453.9241.0022.148ATOM1030CBSERA13150.09511.6411.5491.0022.526ATOM1031OGSERA13150.92412.7731.7841.0024.218ATOM1032NTHRA13248.88312.6784.3931.0017.997ATOM1033CATHRA13248.78512.4195.8121.0017.466ATOM1034CTHRA13247.37512.1196.2961.0017.486ATOM1035OTHRA13247.18011.1047.0131.0017.258ATOM1036CBTHRA13249.38613.6456.6191.0017.406ATOM1037OG1THRA13250.72613.8126.1451.0020.918ATOM1038CG2THRA13249.30213.3748.0961.0018.976ATOM1039NILEA13346.37812.9185.8401.0017.517ATOM1040CAILEA13345.04812.6356.3661.0017.426ATOM1041CILEA13344.51411.3175.7271.0017.766ATOM1042OILEA13343.83110.5986.4321.0016.738ATOM1043CBILEA13344.05613.8146.1991.0019.046ATOM1044CG1ILEA13342.77213.5746.9911.0018.126ATOM1045CG2ILEA13343.69214.0074.7131.0019.626ATOM1046CD1ILEA13343.07713.5628.5431.0019.236ATOM1047NVALA13444.83411.0134.4681.0020.067ATOM1048CAVALA13444.3189.8053.8431.0020.666ATOM1049CVALA13444.9438.5674.5231.0016.686ATOM1050OVALA13444.1817.6084.8401.0016.168ATOM1051CBVALA13444.5569.7692.3291.0020.126ATOM1052CG1VALA13443.9688.5291.6851.0020.316ATOM1053CG2VALA13443.95311.0191.6801.0021.966ATOM1054NSERA13546.2328.6224.7931.0017.427ATOM1055CASERA13546.8627.5155.5541.0018.576ATOM1056CSERA13546.1677.3376.8701.0018.106ATOM1057OSERA13545.9066.2267.3071.0017.588ATOM1058CBSERA13548.3677.7255.7761.0021.856ATOM1059OGSERA13549.1657.5744.6291.0026.078ATOM1060NLYSA13645.9608.4547.6421.0017.067ATOM1061CALYSA13645.3448.3198.9391.0016.756ATOM1062CLYSA13643.9437.7268.8551.0016.596ATOM1063OLYSA13643.5496.8049.5651.0017.778ATOM1064CBLYSA13645.3479.6989.6541.0017.506ATOM1065CGLYSA13644.7789.65811.0551.0017.926ATOM1066CDLYSA13645.19310.94911.8211.0018.196ATOM1067CELYSA13644.71910.82413.2551.0020.476ATOM1068NZLYSA13645.34111.92114.0991.0021.747ATOM1069NLEUA13743.1148.2157.9051.0016.587ATOM1070CALEUA13741.8207.6107.6201.0016.976ATOM1071CLEUA13741.9176.1457.2081.0016.876ATOM1072OLEUA13741.0865.3667.6711.0018.318ATOM1073CBLEUA13741.1868.4266.4501.0016.266ATOM1074CGLEUA13740.6809.7746.9701.0019.056ATOM1075CD1LEUA13740.28710.5825.6861.0019.516ATOM1076CD2LEUA13739.5409.7237.9391.0020.726ATOM1077NPHEA13842.9675.7886.4511.0016.587ATOM1078CAPHEA13843.0104.3416.1271.0018.396ATOM1079CPHEA13843.2553.4867.3481.0018.606ATOM1080OPHEA13842.7572.3847.5041.0017.308ATOM1081CBPHEA13844.1224.1155.0931.0017.126ATOM1082CGPHEA13843.7644.5703.6891.0018.736ATOM1083CD1PHEA13844.8064.5432.7661.0017.886ATOM1084CD2PHEA13842.4734.8923.3071.0018.916ATOM1085CE1PHEA13844.5364.8791.4481.0020.016ATOM1086CE2PHEA13842.2305.2571.9971.0019.566ATOM1087CZPHEA13843.2545.2151.0741.0019.966ATOM1088NASNA13944.0824.0078.2641.0018.427ATOM1089CAASNA13944.3793.2529.4981.0018.846ATOM1090CASNA13943.2143.17910.4201.0018.896ATOM1091OASNA13943.0062.18811.1541.0020.778ATOM1092CBASNA13945.5843.89610.2261.0018.656ATOM1093CGASNA13946.8933.6959.4861.0021.586ATOM1094OD1ASNA13947.0772.6788.8351.0023.278ATOM1095ND2ASNA13947.8384.6169.6051.0023.117ATOM1096NLEUA14042.3804.24510.4771.0018.737ATOM1097CALEUA14041.2274.28711.3371.0019.896ATOM1098CLEUA14040.0353.50010.7981.0022.666ATOM1099OLEUA14039.3482.88611.5811.0023.408ATOM1100CBLEUA14040.7255.73611.5301.0019.746ATOM1101CGLEUA14041.6676.73412.2111.0020.696ATOM1102CD1LEUA14041.1598.18912.2221.0020.476ATOM1103CD2LEUA14041.9236.35713.6871.0021.826ATOM1104NVALA14139.7773.6449.4931.0021.897ATOM1105CAVALA14138.6252.9518.9121.0018.586ATOM1106CVALA14138.9301.5668.4771.0018.276ATOM1107OVALA14137.9920.7268.3481.0021.838ATOM1108CBVALA14138.1213.8977.7491.0017.896ATOM1109CG1VALA14137.0043.2046.9481.0019.456ATOM1110CG2VALA14137.6845.2298.3601.0019.316ATOM1111NGLNA14240.1571.2078.1471.0019.327ATOM1112CAGLNA14240.614−0.0467.6111.0022.316ATOM1113CGLNA14239.731−0.5356.4601.0019.606ATOM1114OGLNA14239.182−1.6476.5181.0020.688ATOM1115CBGLNA14240.661−1.1628.6741.0023.956ATOM1116CGGLNA14241.594−0.6859.8291.0028.736ATOM1117CDGLNA14241.536−1.70510.9511.0034.396ATOM1118OE1GLNA14242.491−2.46911.0211.0039.248ATOM1119NE2GLNA14240.502−1.78411.7541.0035.267ATOM1120NPROA14339.5580.2975.4421.0018.887ATOM1121CAPROA14338.717−0.1194.3461.0018.576ATOM1122CPROA14339.398−1.1403.4971.0019.276ATOM1123OPROA14340.627−1.2253.3821.0021.228ATOM1124CBPROA14338.5381.1793.5581.0017.816ATOM1125CGPROA14339.8291.9053.7551.0017.736ATOM1126CDPROA14340.2011.6275.2301.0017.546ATOM1127NASPA14438.648−1.9822.7681.0017.557ATOM1128CAASPA14439.097−2.8521.7201.0020.286ATOM1129CASPA14439.283−2.1250.3991.0019.256ATOM1130OASPA14440.083−2.459−0.4811.0020.988ATOM1131CBASPA14438.033−3.9361.5461.0020.766ATOM1132CGASPA14437.957−4.8152.7981.0026.726ATOM1133OD1ASPA14436.961−4.6293.5281.0028.288ATOM1134OD2ASPA14438.895−5.5873.0311.0031.508ATOM1135NILEA14538.477−1.0810.1311.0017.257ATOM1136CAILEA14538.375−0.260−1.0351.0018.606ATOM1137CILEA14538.2391.190−0.6871.0018.096ATOM1138OILEA14537.6071.4910.3271.0018.478ATOM1139CBILEA14537.081−0.719−1.8021.0022.136ATOM1140CG1ILEA14537.350−2.164−2.2911.0026.636ATOM1141CG2ILEA14536.6130.193−2.9341.0028.586ATOM1142CD1ILEA14535.987−2.820−2.5371.0033.016ATOM1143NALAA14638.7452.119−1.4711.0018.547ATOM1144CAALAA14638.5553.525−1.2871.0017.656ATOM1145CALAA14638.3864.174−2.6691.0018.826ATOM1146OALAA14639.1583.831−3.5901.0020.868ATOM1147CBALAA14639.7544.169−0.5611.0017.026ATOM1148NCYSA14737.4215.032−2.7581.0017.397ATOM1149CACYSA14737.0595.669−4.0421.0019.796ATOM1150CCYSA14737.4627.132−4.1081.0020.206ATOM1151OCYSA14737.2927.934−3.1811.0020.698ATOM1152CBCYSA14735.5345.576−4.2351.0021.846ATOM1153SGCYSA14734.8813.895−4.2751.0025.9116ATOM1154NPHEA14838.0737.481−5.2561.0020.787ATOM1155CAPHEA14838.5218.824−5.5341.0020.566ATOM1156CPHEA14838.1059.201−6.9551.0020.316ATOM1157OPHEA14838.0478.291−7.7901.0021.338ATOM1158CBPHEA14840.0448.856−5.3921.0019.986ATOM1159CGPHEA14840.5278.697−3.9641.0021.766ATOM1160CD1PHEA14840.8037.418−3.4721.0021.626ATOM1161CD2PHEA14840.6829.781−3.1371.0024.086ATOM1162CE1PHEA14841.2177.237−2.1641.0021.646ATOM1163CE2PHEA14841.1509.580−1.8331.0022.236ATOM1164CZPHEA14841.3848.321−1.3371.0021.486ATOM1165NGLYA14937.87410.485−7.2151.0019.667ATOM1166CAGLYA14937.45710.782−8.6301.0019.286ATOM1167CGLYA14938.66310.981−9.5371.0021.166ATOM1168OGLYA14939.69611.548−9.1171.0025.038ATOM1169NGLUA15038.52410.707−10.8481.0021.707ATOM1170CAGLUA15039.58810.939−11.8091.0025.986ATOM1171CGLUA15039.77712.386−12.1601.0025.106ATOM1172OGLUA15040.84112.764−12.6681.0026.558ATOM1173CBGLUA15039.31610.178−13.1461.0028.346ATOM1174CGGLUA15039.4478.683−12.9241.0030.386ATOM1175CDGLUA15039.4647.923−14.2411.0036.756ATOM1176OE1GLUA15039.2228.536−15.3091.0039.438ATOM1177OE2GLUA15039.7706.715−14.1711.0039.378ATOM1178NLYSA15138.79513.240−11.8741.0025.177ATOM1179CALYSA15138.97014.660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CASPA16554.6391.7840.0521.0024.266ATOM1293OASPA16555.4401.0000.5441.0024.848ATOM1294CBASPA16555.3213.664−1.3841.0022.616ATOM1295CGASPA16555.9804.130−2.6621.0024.696ATOM1296OD1ASPA16556.2693.286−3.5311.0024.198ATOM1297OD2ASPA16556.2205.356−2.7811.0024.888ATOM1298NMETA16653.5902.2880.7251.0021.437ATOM1299CAMETA16653.3782.0072.1571.0020.106ATOM1300CMETA16652.7850.6522.4861.0021.046ATOM1301OMETA16652.6050.3473.6711.0021.288ATOM1302CBMETA16652.5403.1422.7511.0020.756ATOM1303CGMETA16653.2884.4582.8681.0022.146ATOM1304SDMETA16655.0344.2593.2421.0026.8416ATOM1305CEMETA16654.9593.8354.9831.0027.476ATOM1306NGLYA16752.458−0.1701.5101.0020.037ATOM1307CAGLYA16751.975−1.5221.7901.0022.006ATOM1308CGLYA16750.526−1.6062.2181.0020.496ATOM1309OGLYA16750.190−2.6602.7821.0024.468ATOM1310NPHEA16849.685−0.5852.0021.0021.547ATOM1311CAPHEA16848.287−0.8242.4031.0020.476ATOM1312CPHEA16847.645−1.9171.5461.0019.056ATOM1313OPHEA16847.704−1.7390.3201.0020.718ATOM1314CBPHEA16847.5630.5092.2961.0021.246ATOM1315CGPHEA16847.7881.6323.2771.0020.786ATOM1316CD1PHEA16848.5482.7512.9321.0022.236ATOM1317CD2PHEA16847.1861.5094.5091.0021.786ATOM1318CE1PHEA16848.7363.7473.9131.0020.666ATOM1319CE2PHEA16847.3532.5445.4321.0019.666ATOM1320CZPHEA16848.0853.6655.1361.0020.156ATOM1321NASPA16946.769−2.6932.1261.0022.427ATOM1322CAASPA16946.084−3.7671.3561.0022.896ATOM1323CASPA16944.743−3.1670.9381.0023.536ATOM1324OASPA16943.705−3.6171.4271.0023.138ATOM1325CBASPA16945.975−5.0572.1471.0028.056ATOM1326CGASPA16945.399−6.2291.3761.0032.616ATOM1327OD1ASPA16945.492−6.1920.1291.0035.098ATOM1328OD2ASPA16944.838−7.1591.9751.0037.698ATOM1329NILEA17044.751−2.1040.1461.0021.027ATOM1330CAILEA17043.499−1.409−0.1811.0021.696ATOM1331CILEA17043.372−1.265−1.6771.0021.496ATOM1332OILEA17044.334−0.773−2.3041.0022.638ATOM1333CBILEA17043.443−0.0130.4931.0021.716ATOM1334CG1ILEA17043.459−0.1242.0301.0021.396ATOM1335CG2ILEA17042.2210.7700.0371.0022.286ATOM1336CD1ILEA17043.7451.2402.6941.0023.406ATOM1337NGLUA17142.206−1.583−2.2441.0022.357ATOM1338CAGLUA17141.960−1.346−3.6561.0022.516ATOM1339CGLUA17141.6090.133−3.8711.0022.056ATOM1340OGLUA17140.6250.577−3.2781.0020.978ATOM1341CBGLUA17140.841−2.288−4.1521.0021.826ATOM1342CGGLUA17140.514−1.978−5.6011.0028.716ATOM1343CDGLUA17139.364−2.857−6.0981.0034.216ATOM1344OE1GLUA17138.911−3.740−5.3611.0036.008ATOM1345OE2GLUA17138.953−2.650−7.2721.0038.318ATOM1346NILEA17242.3520.886−4.6801.0020.377ATOM1347CAILEA17242.0172.294−4.9401.0019.106ATOM1348CILEA17241.1962.347−6.2171.0023.266ATOM1349OILEA17241.7161.875−7.2391.0026.088ATOM1350CBILEA17243.3063.159−5.0191.0022.266ATOM1351CG1ILEA17244.0602.969−3.6861.0021.426ATOM1352CG2ILEA17242.9754.587−5.3451.0023.496ATOM1353CD1ILEA17243.2833.498−2.4831.0022.096ATOM1354NVALA17339.9372.751−6.1141.0020.877ATOM1355CAVALA17339.0452.789−7.2781.0023.096ATOM1356CVALA17339.0734.218−7.8111.0023.546ATOM1357OVALA17338.6375.125−7.0581.0023.058ATOM1358CBVALA17337.6372.318−6.8611.0022.846ATOM1359CG1VALA17336.6752.449−8.0401.0024.236ATOM1360CG2VALA17337.7560.893−6.3071.0023.196ATOM1361NGLYA17439.4804.451−9.0551.0022.797ATOM1362CAGLYA17439.5095.765−9.6521.0022.286ATOM1363CGLYA17438.2175.872−10.4621.0025.766ATOM1364OGLYA17437.9724.984−11.3061.0025.348ATOM1365NVALA17537.3406.803−10.0871.0022.697ATOM1366CAVALA17535.9966.810−10.7121.0021.966ATOM1367CVALA17536.0257.779−11.8581.0022.746ATOM1368OVALA17536.2988.938−11.6321.0019.208ATOM1369CBVALA17534.9777.161−9.6321.0021.956ATOM1370CG1VALA17533.5577.328−10.2331.0023.846ATOM1371CG2VALA17534.9146.111−8.5011.0020.676ATOM1372NPROA17635.5907.430−13.0681.0023.977ATOM1373CAPROA17635.7148.344−14.1721.0026.006ATOM1374CPROA17634.7509.485−14.0901.0023.256ATOM1375OPROA17633.6899.357−13.4621.0023.138ATOM1376CBPROA17635.4297.464−15.4011.0026.906ATOM1377CGPROA17635.5546.062−14.9461.0030.426ATOM1378CDPROA17635.2146.053−13.4671.0026.216ATOM1379NILEA17735.02610.601−14.7061.0025.157ATOM1380CAILEA17734.22011.792−14.8821.0025.606ATOM1381CILEA17732.85811.452−15.4701.0026.156ATOM1382OILEA17732.82310.610−16.3921.0025.138ATOM1383CBILEA17735.00212.755−15.8161.0027.166ATOM1384CG1ILEA17736.09513.432−14.9101.0032.126ATOM1385CG2ILEA17734.20313.794−16.5651.0027.486ATOM1386CD1ILEA17737.25313.907−15.7741.0033.866ATOM1387NMETA17831.78911.892−14.8391.0023.567ATOM1388CAMETA17830.43911.695−15.3381.0022.416ATOM1389CMETA17830.25312.624−16.5641.0019.136ATOM1390OMETA17830.62313.780−16.4931.0019.548ATOM1391CBMETA17829.35212.079−14.3591.0028.066ATOM1392CGMETA17829.44311.331−13.0181.0034.506ATOM1393SDMETA17828.13511.774−11.8681.0041.8216ATOM1394CEMETA17828.02713.573−11.9941.0044.076ATOM1395NARGA17929.55912.130−17.5731.0019.577ATOM1396CAARGA17929.38412.934−18.7761.0018.816ATOM1397CARGA17927.95012.914−19.2571.0019.436ATOM1398OARGA17927.18212.014−18.9381.0019.788ATOM1399CBARGA17930.25212.380−19.9361.0020.446ATOM1400CGARGA17931.75712.403−19.6801.0021.946ATOM1401CDARGA17932.54711.665−20.7911.0022.966ATOM1402NEARGA17933.92811.849−20.3771.0024.177ATOM1403CZARGA17934.63612.995−20.3791.0023.086ATOM1404NH1ARGA17934.14614.147−20.8831.0022.587ATOM1405NH2ARGA17935.87212.925−19.8951.0025.877ATOM1406NALAA18027.52613.954−19.9311.0019.297ATOM1407CAALAA18026.24714.023−20.6091.0020.576ATOM1408CALAA18026.26913.017−21.7851.0020.466ATOM1409OALAA18027.30512.438−22.0891.0020.538ATOM1410CBALAA18026.00915.430−21.1001.0020.956ATOM1411NLYSA18125.06512.823−22.3551.0023.007ATOM1412CALYSA18124.97811.807−23.4361.0025.246ATOM1413CLYSA18125.74512.150−24.6721.0023.736ATOM1414OLYSA18126.10811.238−25.4391.0025.088ATOM1415CBLYSA18123.49611.637−23.8021.0025.366ATOM1416CGLYSA18122.67010.939−22.7551.0029.606ATOM1417CDLYSA18123.2179.642−22.2911.0031.756ATOM1418NASPA18226.02713.427−24.8541.0022.417ATOM1419CAASPA18226.84413.896−25.9581.0023.306ATOM1420CASPA18228.31913.944−25.6181.0024.016ATOM1421OASPA18229.10214.328−26.4811.0023.068ATOM1422CBASPA18226.26915.241−26.4351.0023.966ATOM1423CGASPA18226.30716.365−25.4271.0025.626ATOM1424OD1ASPA18226.95416.241−24.3591.0024.838ATOM1425OD2ASPA18225.69017.397−25.7551.0027.428ATOM1426NGLYA18328.80813.557−24.4131.0019.957ATOM1427CAGLYA18330.20113.464−24.0711.0023.136ATOM1428CGLYA18330.66614.607−23.1271.0019.956ATOM1429OGLYA18331.79914.532−22.6611.0021.398ATOM1430NLEUA18429.88215.681−23.1191.0019.147ATOM1431CALEUA18430.33916.847−22.3011.0018.166ATOM1432CLEUA18430.49416.470−20.8321.0018.406ATOM1433OLEUA18429.58715.913−20.2251.0019.978ATOM1434CBLEUA18429.37718.028−22.4861.0018.636ATOM1435CGLEUA18429.73819.280−21.6521.0017.346ATOM1436CD1LEUA18431.06519.909−22.1111.0019.126ATOM1437CD2LEUA18428.61520.311−21.7401.0019.886ATOM1438NALAA18531.60716.870−20.1841.0016.127ATOM1439CAALAA18531.78216.555−18.7611.0018.636ATOM1440CALAA18530.74417.337−17.9421.0017.796ATOM1441OALAA18530.53718.511−18.1961.0018.578ATOM1442CBALAA18533.23716.872−18.3961.0020.346ATOM1443NLEUA18630.02416.634−17.0651.0016.877ATOM1444CALEUA18629.02017.352−16.2711.0016.996ATOM1445CLEUA18629.79018.284−15.3271.0017.676ATOM1446OLEUA18630.76817.866−14.6581.0020.348ATOM1447CBLEUA18628.11716.384−15.5131.0016.876ATOM1448CGLEUA18627.30015.408−16.3581.0018.676ATOM1449CD1LEUA18626.35314.626−15.4561.0020.676ATOM1450CD2LEUA18626.52016.166−17.4151.0017.316ATOM1451NSERA18729.25219.481−15.2201.0018.837ATOM1452CASERA18729.91520.486−14.3821.0017.186ATOM1453CSERA18729.00021.631−14.1051.0017.646ATOM1454OSERA18728.21622.057−14.9641.0018.638ATOM1455CBSERA18731.15321.021−15.1511.0020.236ATOM1456OGSERA18731.73022.134−14.4301.0020.918ATOM1457NSERA18829.17622.275−12.9051.0017.557ATOM1458CASERA18828.46323.548−12.7221.0017.706ATOM1459CSERA18828.80624.605−13.7551.0017.746ATOM1460OSERA18828.01425.522−14.0951.0018.928ATOM1461CBSERA18828.79924.124−11.3271.0019.736ATOM1462OGSERA18830.22024.296−11.2001.0020.848ATOM1463NARGA18929.96924.554−14.3931.0018.167ATOM1464CAARGA18930.42425.497−15.3931.0019.856ATOM1465CARGA18929.53825.498−16.6341.0020.336ATOM1466OARGA18929.48426.473−17.3481.0021.918ATOM1467CBARGA18931.87925.201−15.8231.0020.556ATOM1468CGARGA18932.80125.314−14.6051.0022.896ATOM1469CDARGA18934.25425.061−15.0421.0023.216ATOM1470NEARGA18935.03725.170−13.7851.0025.977ATOM1471CZARGA18936.12125.924−13.6831.0028.296ATOM1472NH1ARGA18936.60826.564−14.7111.0026.607ATOM1473NH2ARGA18936.74425.966−12.4871.0028.417ATOM1474NASNA19028.91424.324−16.9561.0019.427ATOM1475CAASNA19028.10524.261−18.1561.0019.646ATOM1476CASNA19026.96325.235−18.1141.0022.616ATOM1477OASNA19026.27125.606−19.1091.0023.278ATOM1478CBASNA19027.54422.841−18.3321.0019.546ATOM1479CGASNA19028.67521.842−18.5301.0021.416ATOM1480OD1ASNA19028.47120.621−18.2651.0021.408ATOM1481ND2ASNA19029.81922.309−18.9971.0019.167ATOM1497NGLYA19126.55425.616−16.7601.0027.447ATOM1498CAGLYA19125.45926.574−16.6001.0028.046ATOM1499CGLYA19125.75027.966−17.1171.0029.706ATOM1500OGLYA19124.79028.715−17.2941.0031.478ATOM1482NTYRA19226.96628.311−17.4571.0026.927ATOM1483CATYRA19227.27229.642−17.9701.0029.886ATOM1484CTYRA19227.30829.633−19.4791.0029.916ATOM1485OTYRA19227.53830.724−20.0461.0034.288ATOM1486CBTYRA19228.61130.173−17.4271.0030.326ATOM1487CGTYRA19228.45930.366−15.9281.0032.176ATOM1488CD1TYRA19228.60829.256−15.1021.0032.386ATOM1489CD2TYRA19228.09731.585−15.3621.0034.006ATOM1490CE1TYRA19228.43829.352−13.7511.0035.216ATOM1491CE2TYRA19227.92731.687−13.9851.0034.556ATOM1492CZTYRA19228.10630.589−13.1951.0036.666ATOM1493OHTYRA19227.94230.636−11.8191.0038.338ATOM1494NLEUA19327.09028.487−20.1351.0028.207ATOM1495CALEUA19327.05428.479−21.5751.0026.636ATOM1496CLEUA19325.71828.903−22.1541.0027.156ATOM1497OLEUA19324.69728.434−21.6471.0028.288ATOM1498CBLEUA19327.31527.057−22.1121.0026.206ATOM1499CGLEUA19328.61326.402−21.6541.0025.586ATOM1500CD1LEUA19328.59324.905−21.8771.0024.086ATOM1501CD2LEUA19329.82727.005−22.3901.0027.776ATOM1502NTHRA19425.67929.616−23.3031.0028.427ATOM1503CATHRA19424.37629.825−23.9341.0027.626ATOM1504CTHRA19423.89228.531−24.5611.0025.746ATOM1505OTHRA19424.73527.621−24.7231.0026.488ATOM1506CBTHRA19424.46330.922−25.0111.0029.346ATOM1507OG1THRA19425.46530.535−25.9561.0030.558ATOM1508CG2THRA19424.86232.238−24.3531.0032.656ATOM1509NALAA19522.66328.446−25.0431.0025.157ATOM1510CAALAA19522.21127.253−25.7551.0025.736ATOM1511CALAA19523.10526.994−26.9721.0028.336ATOM1512OALAA19523.46025.834−27.2411.0028.098ATOM1513CBALAA19520.76827.315−26.2091.0025.636ATOM1514NGLUA19623.48628.068−27.7031.0027.217ATOM1515CAGLUA19624.36627.886−28.8431.0028.846ATOM1516CGLUA19625.71827.351−28.4241.0025.776ATOM1517OGLUA19626.28226.445−29.0541.0030.108ATOM1518CBGLUA19624.53429.239−29.5701.0031.356ATOM1519NGLNA19726.27827.889−27.3281.0026.457ATOM1520CAGLNA19727.56727.412−26.8551.0025.856ATOM1521CGLNA19727.48925.961−26.3301.0025.976ATOM1522OGLNA19728.40625.210−26.6181.0025.798ATOM1523CBGLNA19728.15728.273−25.7171.0027.146ATOM1524CGGLNA19728.45229.662−26.4081.0029.946ATOM1525CDGLNA19728.54430.739−25.3581.0031.036ATOM1526OE1GLNA19728.24930.597−24.1741.0031.488ATOM1527NE2GLNA19728.94931.963−25.7391.0030.587ATOM1528NARGA19826.33525.639−25.7361.0023.627ATOM1529CAARGA19826.15124.282−25.2091.0023.586ATOM1530CARGA19826.20423.282−26.3451.0024.986ATOM1531OARGA19826.76122.214−26.2141.0025.178ATOM1532CBARGA19824.83124.133−24.4541.0022.166ATOM1533CGARGA19824.57622.689−23.9461.0021.816ATOM1534CDARGA19825.65622.194−23.0101.0022.566ATOM1535NEARGA19825.38620.830−22.5321.0021.887ATOM1536CZARGA19825.61419.724−23.2471.0024.326ATOM1537NH1ARGA19825.38418.481−22.8241.0023.457ATOM1538NH2ARGA19826.11819.830−24.4771.0025.147ATOM1539NLYSA19925.70723.649−27.5491.0023.807ATOM1540CALYSA19925.82022.710−28.6841.0022.666ATOM1541CLYSA19927.22122.558−29.2021.0022.596ATOM1542OLYSA19927.60821.508−29.7531.0024.008ATOM1543CBLYSA19924.85523.272−29.7431.0025.236ATOM1544CGLYSA19924.66122.284−30.9031.0027.406ATOM1545CDLYSA19923.60222.991−31.8021.0032.356ATOM1546CELYSA19923.33622.059−32.9831.0036.026ATOM1547NZLYSA19922.31122.674−33.8941.0038.597ATOM1548NILEA20028.11123.556−29.0741.0022.047ATOM1549CAILEA20029.51323.458−29.4401.0025.056ATOM1550CILEA20030.41522.725−28.4381.0023.706ATOM1551OILEA20031.34721.980−28.7751.0022.158ATOM1552CBILEA20030.12824.863−29.5751.0025.436ATOM1553CG1ILEA20029.45725.528−30.8091.0026.996ATOM1554CG2ILEA20031.64424.911−29.7041.0026.616ATOM1555CD1ILEA20029.74627.029−30.8271.0028.656ATOM1556NALAA20129.98722.836−27.1701.0022.887ATOM1557CAALAA20130.77322.278−26.0531.0024.806ATOM1558CALAA20131.21720.829−26.1101.0023.526ATOM1559OALAA20132.36320.607−25.7091.0021.968ATOM1560CBALAA20129.91322.499−24.7811.0024.706ATOM1561NPROA20230.49819.846−26.6591.0024.187ATOM1562CAPROA20230.94618.473−26.7961.0024.196ATOM1563CPROA20232.19118.288−27.6491.0026.046ATOM1564OPROA20232.90017.282−27.5561.0025.778ATOM1565CBPROA20229.75917.693−27.3821.0024.316ATOM1566CGPROA20228.57918.572−27.0681.0023.026ATOM1567CDPROA20229.07319.991−27.0511.0022.336ATOM1568NGLYA20332.55919.351−28.4061.0025.617ATOM1569CAGLYA20333.77919.327−29.1791.0026.226ATOM1570CGLYA20335.01219.196−28.3241.0024.816ATOM1571OGLYA20336.06118.750−28.8171.0024.888ATOM1572NLEUA20434.99919.724−27.0821.0023.907ATOM1573CALEUA20436.19919.561−26.2541.0023.726ATOM1574CLEUA20436.55018.119−26.0351.0023.326ATOM1575OLEUA20437.68917.689−26.2391.0024.338ATOM1576CBLEUA20435.95720.361−24.9361.0024.536ATOM1577CGLEUA20437.11120.290−23.9721.0025.846ATOM1578CD1LEUA20438.42520.791−24.5861.0026.756ATOM1579CD2LEUA20436.80621.156−22.7421.0026.686ATOM1580NTYRA20535.58017.243−25.6631.0021.577ATOM1581CATYRA20535.80415.836−25.4351.0022.366ATOM1582CTYRA20536.20015.116−26.7481.0021.696ATOM1583OTYRA20537.04114.212−26.7621.0023.958ATOM1584CBTYRA20534.53315.211−24.8091.0021.966ATOM1585CGTYRA20534.76613.758−24.5051.0025.556ATOM1586CD1TYRA20535.72713.322−23.6191.0027.866ATOM1587CD2TYRA20534.05912.802−25.2531.0029.166ATOM1588CE1TYRA20535.90111.979−23.3641.0030.076ATOM1589CE2TYRA20534.26111.448−25.0031.0030.896ATOM1590CZTYRA20535.15811.053−24.0641.0032.676ATOM1591OHTYRA20535.3739.702−23.8391.0036.208ATOM1592NLYSA20635.65215.679−27.8331.0023.357ATOM1593CALYSA20636.04015.114−29.1491.0024.756ATOM1594CLYSA20637.53015.306−29.4011.0024.746ATOM1595OLYSA20638.25214.359−29.7571.0026.168ATOM1596CBLYSA20635.22315.740−30.2931.0025.216ATOM1597CGLYSA20633.78415.236−30.2951.0030.616ATOM1598CDLYSA20633.11815.648−31.6211.0034.586ATOM1599CELYSA20631.60015.547−31.4891.0037.706ATOM1600NZLYSA20630.95115.934−32.7941.0040.747ATOM1601NVALA20737.99516.518−29.1281.0025.567ATOM1602CAVALA20739.43216.818−29.3241.0026.416ATOM1603CVALA20740.24016.016−28.3331.0026.756ATOM1604OVALA20741.24615.351−28.6621.0026.068ATOM1605CBVALA20739.71418.318−29.2661.0026.886ATOM1606CG1VALA20741.21218.590−29.1721.0027.696ATOM1607CG2VALA20739.06218.967−30.4891.0027.156ATOM1608NLEUA20839.79315.917−27.0651.0026.817ATOM1609CALEUA20840.47215.110−26.0791.0026.806ATOM1610CLEUA20840.55513.645−26.4621.0027.536ATOM1611OLEUA20841.61613.017−26.2761.0027.798ATOM1612CBLEUA20839.73615.325−24.7321.0028.316ATOM1613CGLEUA20840.24814.531−23.5351.0031.146ATOM1614CD1LEUA20841.64914.906−23.1421.0031.376ATOM1615CD2LEUA20839.28814.741−22.3471.0033.296ATOM1616NSERA20939.53913.042−27.0281.0026.967ATOM1617CASERA20939.53611.655−27.4421.0028.656ATOM1618CSERA20940.42711.463−28.6961.0030.306ATOM1619OSERA20941.02110.401−28.8291.0029.868ATOM1620CBSERA20938.14111.126−27.7511.0032.086ATOM1621OGSERA20937.32011.455−26.6301.0036.968ATOM1622NSERA21040.50212.521−29.5071.0031.097ATOM1623CASERA21041.37212.426−30.7031.0033.896ATOM1624CSERA21042.82612.447−30.2971.0033.776ATOM1625OSERA21043.68711.734−30.8421.0034.878ATOM1626CBSERA21041.02413.563−31.6551.0036.516ATOM1627OGSERA21042.17113.743−32.4901.0042.408ATOM1628NILEA21143.17213.190−29.2301.0031.257ATOM1629CAILEA21144.53013.129−28.7051.0030.796ATOM1630CILEA21144.81511.731−28.1881.0031.656ATOM1631OILEA21145.87811.124−28.4051.0031.208ATOM1632CBILEA21144.71014.154−27.5801.0030.456ATOM1633CG1ILEA21144.64615.580−28.1371.0029.166ATOM1634CG2ILEA21146.00913.912−26.7971.0028.206ATOM1635CD1ILEA21144.50116.613−27.0141.0028.786ATOM1636NALAA21243.88211.162−27.4261.0031.197ATOM1637CAALAA21244.0699.828−26.8521.0031.196ATOM1638CALAA21244.2518.789−27.9551.0033.706ATOM1639OALAA21245.1007.892−27.8321.0034.728ATOM1640CBALAA21242.8799.427−25.9951.0031.276ATOM1641NASPA21343.4788.916−29.0451.0032.837ATOM1642CAASPA21343.5767.982−30.1671.0034.556ATOM1643CASPA21345.0087.998−30.7231.0034.806ATOM1644OASPA21345.6166.938−30.8471.0036.878ATOM1645CBASPA21342.5678.322−31.2561.0033.876ATOM1646CGASPA21341.1457.900−30.8861.0036.076ATOM1647OD1ASPA21340.9327.091−29.9511.0036.038ATOM1648OD2ASPA21340.2248.400−31.5851.0036.998ATOM1649NLYSA21445.5279.193−30.9941.0034.397ATOM1650CALYSA21446.8929.357−31.5061.0035.316ATOM1651CLYSA21447.9048.782−30.5361.0037.916ATOM1652OLYSA21448.9008.106−30.9201.0039.738ATOM1653CBLYSA21447.19610.833−31.7891.0033.066ATOM1654CGLYSA21446.29511.525−32.7741.0033.686ATOM1655CDLYSA21446.73312.968−33.0791.0032.276ATOM1656CELYSA21445.89113.544−34.2151.0033.886ATOM1657NZLYSA21446.24314.978−34.4971.0035.577ATOM1658NLEUA21547.7269.056−29.2271.0038.377ATOM1659CALEUA21548.7428.507−28.2991.0041.266ATOM1660CLEUA21548.6766.988−28.2671.0042.766ATOM1661OLEUA21549.7176.311−28.2501.0043.438ATOM1662CBLEUA21548.6159.016−26.8711.0038.156ATOM1663CGLEUA21548.94110.483−26.6581.0039.146ATOM1664CD1LEUA21548.40610.973−25.3061.0039.206ATOM1665CD2LEUA21550.44110.749−26.7181.0039.006ATOM1666NGLNA21647.4936.407−28.2531.0044.377ATOM1667CAGLNA21647.3284.952−28.2251.0047.106ATOM1668CGLNA21647.8334.272−29.4991.0047.766ATOM1669OGLNA21648.1533.081−29.4691.0048.808ATOM1670CBGLNA21645.8594.643−27.9911.0048.556ATOM1671CGGLNA21645.4523.303−27.4351.0050.816ATOM1672CDGLNA21644.2593.444−26.4931.0053.176ATOM1673OE1GLNA21643.2524.063−26.8561.0054.698ATOM1674NE2GLNA21644.3542.898−25.2791.0053.817ATOM1675NALAA21747.9444.977−30.6171.0047.647ATOM1676CAALAA21748.4314.433−31.8691.0048.496ATOM1677CALAA21749.9484.569−31.9971.0048.686ATOM1678OALAA21750.5174.182−33.0241.0051.008ATOM1679CBALAA21747.7895.138−33.0601.0047.716ATOM1680NGLYA21850.6125.211−31.0561.0047.707ATOM1681CAGLYA21852.0375.390−31.0271.0046.446ATOM1682CGLYA21852.5396.780−31.3161.0047.596ATOM1683OGLYA21853.7716.979−31.2851.0047.508ATOM1684NGLUA21951.6777.755−31.6071.0045.897ATOM1685CAGLUA21952.2169.086−31.8911.0046.966ATOM1686CGLUA21952.9129.624−30.6511.0048.266ATOM1687OGLUA21952.4039.484−29.5301.0048.868ATOM1688CBGLUA21951.14610.071−32.3801.0047.886ATOM1689CGGLUA21950.4609.695−33.6721.0048.056ATOM1690CDGLUA21949.74410.817−34.3841.0050.686ATOM1691OE1GLUA21950.13412.015−34.4081.0051.018ATOM1692OE2GLUA21948.70210.497−35.0251.0052.098ATOM1693NARGA22054.13510.154−30.8311.0047.687ATOM1694CAARGA22054.86810.698−29.6941.0047.376ATOM1695CARGA22055.40212.091−29.9891.0047.626ATOM1696OARGA22056.10612.622−29.1251.0049.498ATOM1697CBARGA22056.0149.790−29.2391.0046.786ATOM1698CGARGA22055.5708.463−28.6431.0046.546ATOM1699CDARGA22054.8788.628−27.2931.0045.806ATOM1700NEARGA22054.3717.359−26.8011.0045.047ATOM1701CZARGA22053.2816.683−27.0741.0044.936ATOM1702NH1ARGA22052.3417.093−27.9301.0045.427ATOM1703NH2ARGA22053.0805.516−26.4761.0044.287ATOM1704NASPA22154.97612.756−31.0521.0048.607ATOM1705CAASPA22155.38114.161−31.2421.0048.156ATOM1706CASPA22154.29615.005−30.5571.0046.066ATOM1707OASPA22153.37915.515−31.1971.0044.768ATOM1708CBASPA22155.57614.527−32.6911.0050.206ATOM1709CGASPA22156.05315.928−32.9881.0053.216ATOM1710OD1ASPA22156.18816.801−32.1011.0053.818ATOM1711OD2ASPA22156.30916.204−34.1911.0055.098ATOM1712NLEUA22254.46515.167−29.2491.0043.927ATOM1713CALEUA22253.45115.829−28.4271.0042.816ATOM1714CLEUA22253.21517.271−28.7741.0043.646ATOM1715OLEUA22252.06617.762−28.7891.0041.828ATOM1716CBLEUA22253.89415.652−26.9521.0043.096ATOM1717CGLEUA22254.19614.191−26.5781.0041.836ATOM1718CD1LEUA22254.44214.033−25.0811.0042.536ATOM1719CD2LEUA22253.08613.237−26.9911.0041.156ATOM1720NASPA22354.28518.012−29.1051.0043.237ATOM1721CAASPA22354.12419.416−29.4721.0044.336ATOM1722CASPA22353.22319.562−30.6881.0044.266ATOM1723OASPA22352.40120.490−30.7701.0045.108ATOM1724CBASPA22355.50820.042−29.7171.0045.776ATOM1725NGLUA22453.39818.654−31.6511.0044.437ATOM1726CAGLUA22452.58318.676−32.8631.0045.576ATOM1727CGLUA22451.12618.332−32.5331.0041.136ATOM1728OGLUA22450.18718.995−32.9671.0040.578ATOM1729CBGLUA22453.14617.723−33.9151.0049.146ATOM1730CGGLUA22452.32717.645−35.1861.0053.716ATOM1731CDGLUA22452.24118.926−35.9911.0057.276ATOM1732OE1GLUA22452.62720.028−35.5301.0058.348ATOM1733OE2GLUA22451.73818.792−37.1411.0059.448ATOM1734NILEA22550.92817.234−31.8371.0038.077ATOM1735CAILEA22549.60216.821−31.3601.0036.446ATOM1736CILEA22548.83817.929−30.6411.0035.316ATOM1737OILEA22547.63018.075−30.8731.0034.798ATOM1738CBILEA22549.74515.630−30.4011.0036.236ATOM1739CG1ILEA22550.31014.449−31.2001.0036.606ATOM1740CG2ILEA22548.43215.233−29.7221.0036.186ATOM1741CD1ILEA22550.51513.174−30.4281.0037.766ATOM1742NILEA22649.52218.680−29.7801.0033.537ATOM1743CAILEA22648.92219.759−29.0251.0033.526ATOM1744CILEA22648.61420.969−29.8811.0033.806ATOM1745OILEA22647.58121.655−29.7371.0032.308ATOM1746CBILEA22649.87720.107−27.8431.0034.986ATOM1747CG1ILEA22649.84718.937−26.8741.0034.996ATOM1748CG2ILEA22649.49021.417−27.1591.0034.946ATOM1749CD1ILEA22650.65719.117−25.6111.0036.976ATOM1750NTHRA22749.52721.261−30.8301.0033.697ATOM1751CATHRA22749.28722.418−31.6971.0034.026ATOM1752CTHRA22748.04022.160−32.5261.0032.936ATOM1753OTHRA22747.18323.034−32.6041.0033.218ATOM1754CBTHRA22750.46922.754−32.6301.0036.236ATOM1755OG1THRA22751.65622.905−31.8391.0038.638ATOM1756CG2THRA22750.22924.059−33.3781.0037.546ATOM1757NILEA22847.88720.967−33.0601.0033.577ATOM1758CAILEA22846.74220.647−33.8991.0033.856ATOM1759CILEA22845.45320.703−33.0741.0033.326ATOM1760OILEA22844.41721.205−33.4821.0031.478ATOM1761CBILEA22846.90819.275−34.5331.0036.086ATOM1762CG1ILEA22848.00219.323−35.6341.0039.346ATOM1763CG2ILEA22845.61018.758−35.1361.0035.686ATOM1764CD1ILEA22848.38517.919−36.0921.0039.596ATOM1765NALAA22945.59720.146−31.8591.0033.097ATOM1766CAALAA22944.44120.114−30.9301.0031.536ATOM1767CALAA22943.94821.497−30.6071.0028.896ATOM1768OALAA22942.73321.771−30.6441.0028.468ATOM1769CBALAA22944.89819.315−29.7071.0031.426ATOM1770NGLYA23044.83622.471−30.4071.0029.207ATOM1771CAGLYA23044.48523.857−30.1661.0030.516ATOM1772CGLYA23043.79724.472−31.3721.0031.486ATOM1773OGLYA23042.75925.155−31.2881.0033.248ATOM1774NGLNA23144.37424.217−32.5691.0033.197ATOM1775CAGLNA23143.81224.700−33.8231.0033.486ATOM1776CGLNA23142.39624.206−34.0271.0032.966ATOM1777OGLNA23141.47624.995−34.3241.0034.218ATOM1778CBGLNA23144.70424.245−35.0031.0034.346ATOM1779CGGLNA23146.00725.041−35.0071.0036.146ATOM1780CDGLNA23147.00224.556−36.0521.0038.536ATOM1781OE1GLNA23146.81223.541−36.7321.0039.148ATOM1782NE2GLNA23148.08525.312−36.1891.0039.127ATOM1783NGLUA23242.21422.900−33.8011.0031.087ATOM1784CAGLUA23240.89722.280−33.9071.0033.906ATOM1785CGLUA23239.89722.898−32.9231.0032.796ATOM1786OGLUA23238.78523.235−33.3451.0030.718ATOM1787CBGLUA23240.95620.772−33.6591.0036.166ATOM1788CGGLUA23241.68119.963−34.7051.0040.996ATOM1789CDGLUA23241.95618.526−34.3361.0043.886ATOM1790OE1GLUA23242.23118.222−33.1621.0046.758ATOM1791OE2GLUA23241.97817.624−35.2131.0046.968ATOM1792NLEUA23340.27923.075−31.6541.0031.797ATOM1793CALEUA23339.39023.738−30.7171.0031.756ATOM1794CLEUA23339.05325.159−31.1511.0030.936ATOM1795OLEUA23337.91425.617−31.1171.0029.588ATOM1796CBLEUA23340.00223.804−29.3061.0028.676ATOM1797CGLEUA23340.12222.439−28.5981.0029.486ATOM1798CD1LEUA23341.08422.505−27.4251.0029.096ATOM1799CD2LEUA23338.71221.976−28.1891.0030.106ATOM1800NASNA23440.08325.889−31.6151.0032.797ATOM1801CAASNA23439.86127.288−32.0111.0033.776ATOM1802CASNA23438.94627.388−33.2201.0031.446ATOM1803OASNA23438.07128.254−33.2581.0032.828ATOM1804CBASNA23441.22027.972−32.2431.0036.166ATOM1805CGASNA23441.89028.295−30.9191.0039.986ATOM1806OD1ASNA23441.29628.257−29.8381.0040.768ATOM1807ND2ASNA23443.18528.592−30.9221.0039.557ATOM1808NGLUA23539.06826.440−34.1271.0031.447ATOM1809CAGLUA23538.22326.392−35.3061.0034.686ATOM1810CGLUA23536.77926.082−34.9711.0034.356ATOM1811OGLUA23535.87826.565−35.6291.0035.568ATOM1812CBGLUA23538.76325.314−36.2441.0036.356ATOM1813NLYSA23636.53225.307−33.9081.0036.157ATOM1814CALYSA23635.16924.977−33.4881.0035.476ATOM1815CLYSA23634.48326.106−32.7381.0034.876ATOM1816OLYSA23633.25326.085−32.5611.0036.388ATOM1817CBLYSA23635.21323.748−32.5771.0037.476ATOM1818CGLYSA23635.60922.450−33.2451.0038.516ATOM1819CDLYSA23635.64321.345−32.1921.0040.946ATOM1820CELYSA23636.18420.083−32.8271.0042.936ATOM1821NZLYSA23636.23118.973−31.8501.0045.157ATOM1822NGLYA23735.22527.094−32.2741.0033.617ATOM1823CAGLYA23734.66028.241−31.5761.0033.286ATOM1824CGLYA23735.12728.401−30.1571.0032.896ATOM1825OGLYA23734.64429.291−29.4291.0036.878ATOM1826NPHEA23836.01727.546−29.6681.0030.907ATOM1827CAPHEA23836.62927.664−28.3801.0031.616ATOM1828CPHEA23837.81728.641−28.4171.0035.036ATOM1829OPHEA23838.19129.022−29.5281.0037.958ATOM1830CBPHEA23837.20126.338−27.8751.0029.766ATOM1831CGPHEA23836.16525.258−27.6861.0030.506ATOM1832CD1PHEA23835.71224.500−28.7271.0029.476ATOM1833CD2PHEA23835.67924.979−26.4141.0031.426ATOM1834CE1PHEA23834.75223.501−28.5551.0031.116ATOM1835CE2PHEA23834.73123.986−26.2331.0029.776ATOM1836CZPHEA23834.28423.235−27.2791.0029.296ATOM1837NARGA23938.38828.963−27.2681.0034.767ATOM1838CAARGA23939.67429.645−27.2161.0035.496ATOM1839CARGA23940.47228.742−26.2701.0035.326ATOM1840OARGA23940.30828.724−25.0571.0032.898ATOM1841CBARGA23939.72131.088−26.7541.0037.366ATOM1842CGARGA23939.22632.068−27.8221.0039.646ATOM1843NALAA24041.23327.877−26.9311.0036.317ATOM1844CAALAA24042.12426.921−26.2931.0036.796ATOM1845CALAA24042.90627.617−25.2031.0038.546ATOM1846OALAA24043.36028.735−25.4951.0039.258ATOM1847CBALAA24043.08726.347−27.3331.0036.866ATOM1848NASPA24143.03527.053−24.0241.0039.017ATOM1849CAASPA24143.68927.789−22.9471.0042.426ATOM1850CASPA24144.86727.010−22.3961.0043.736ATOM1851OASPA24145.89427.608−22.0611.0046.198ATOM1852CBASPA24142.68628.105−21.8281.0043.726ATOM1853CGASPA24143.31928.991−20.7711.0046.296ATOM1854OD1ASPA24143.71230.124−21.1301.0047.388ATOM1855OD2ASPA24143.43328.560−19.6101.0046.218ATOM1856NASPA24244.73325.690−22.2921.0041.537ATOM1857CAASPA24245.82824.876−21.7641.0039.466ATOM1858CASPA24245.60723.442−22.1771.0037.106ATOM1859OASPA24244.49622.895−22.0591.0034.028ATOM1860CBASPA24245.90825.001−20.2421.0043.326ATOM1861CGASPA24247.10324.275−19.6611.0047.376ATOM1862OD1ASPA24246.98023.437−18.7361.0049.598ATOM1863OD2ASPA24248.23124.530−20.1581.0050.508ATOM1864NILEA24346.59722.785−22.7501.0033.487ATOM1865CAILEA24346.55021.419−23.1931.0032.086ATOM1866CILEA24347.85320.812−22.7181.0033.416ATOM1867OILEA24348.89521.390−23.0621.0032.288ATOM1868CBILEA24346.42421.205−24.7191.0033.196ATOM1869CG1ILEA24345.14121.847−25.2221.0033.316ATOM1870CG2ILEA24346.50419.703−24.9951.0032.886ATOM1871CD1ILEA24344.89221.792−26.7131.0033.526ATOM1872NGLNA24447.82919.735−21.9751.0033.317ATOM1873CAGLNA24449.00319.097−21.4361.0035.246ATOM1874CGLNA24448.84917.592−21.4831.0034.746ATOM1875OGLNA24447.74117.056−21.4221.0033.258ATOM1876CBGLNA24449.30019.528−19.9671.0039.026ATOM1877CGGLNA24449.77320.962−19.9051.0043.896ATOM1878CDGLNA24450.07621.564−18.5691.0047.286ATOM1879OE1GLNA24450.14820.870−17.5481.0048.528ATOM1880NE2GLNA24450.25922.895−18.5971.0049.467ATOM1881NILEA24549.94316.870−21.7161.0031.867ATOM1882CAILEA24550.00015.439−21.8011.0031.756ATOM1883CILEA24551.11014.967−20.8521.0033.596ATOM1884OILEA24552.18315.586−20.8881.0036.148ATOM1885CBILEA24550.29914.888−23.2131.0033.286ATOM1886CG1ILEA24549.18815.324−24.1771.0032.786ATOM1887CG2ILEA24550.47013.387−23.1641.0033.136ATOM1888CD1ILEA24549.42415.049−25.6481.0033.136ATOM1889NARGA24650.82714.054−19.9461.0034.847ATOM1890CAARGA24651.81613.609−18.9821.0035.926ATOM1891CARGA24651.68712.122−18.6901.0035.366ATOM1892OARGA24650.69711.461−18.9111.0035.888ATOM1893CBARGA24651.71314.251−17.5891.0036.796ATOM1894CGARGA24651.67415.747−17.4581.0041.246ATOM1895CDARGA24653.03216.284−17.9141.0046.186ATOM1896NEARGA24653.25117.654−17.5021.0049.487ATOM1897CZARGA24653.91318.040−16.4201.0051.586ATOM1898NH1ARGA24654.46617.155−15.6031.0051.917ATOM1899NH2ARGA24654.00619.352−16.2291.0053.897ATOM1900NASPA24752.73011.616−18.0031.0035.817ATOM1901CAASPA24752.75310.248−17.5371.0034.886ATOM1902CASPA24751.65210.087−16.4951.0031.756ATOM1903OASPA24751.69010.908−15.5841.0032.958ATOM1904CBASPA24754.1469.952−16.9541.0037.686ATOM1905CGASPA24754.1958.479−16.6111.0039.666ATOM1906OD1ASPA24753.4828.015−15.7101.0041.798ATOM1907OD2ASPA24754.9247.748−17.2841.0042.948ATOM1908NALAA24850.7129.185−16.6001.0033.817ATOM1909CAALAA24849.6169.156−15.6091.0032.516ATOM1910CALAA24850.0418.675−14.2321.0034.356ATOM1911OALAA24849.3999.063−13.2491.0033.858ATOM1912CBALAA24848.4998.253−16.0701.0033.016ATOM1913NASPA24951.0577.825−14.1031.0036.107ATOM1914CAASPA24951.4627.281−12.8221.0035.706ATOM1915CASPA24952.4218.185−12.0731.0033.406ATOM1916OASPA24952.3998.230−10.8181.0031.308ATOM1917CBASPA24952.1525.916−13.0311.0039.116ATOM1918CGASPA24951.1375.007−13.7151.0043.206ATOM1919OD1ASPA24950.0284.826−13.1341.0045.318ATOM1920OD2ASPA24951.4234.514−14.8171.0043.998ATOM1921NTHRA25053.2758.844−12.8571.0031.167ATOM1922CATHRA25054.3019.667−12.2401.0032.876ATOM1923CTHRA25054.08711.144−12.4161.0032.816ATOM1924OTHRA25054.76011.935−11.7891.0030.568ATOM1925CBTHRA25055.7409.378−12.7921.0034.126ATOM1926OG1THRA25055.7799.795−14.1581.0034.428ATOM1927CG2THRA25056.0807.911−12.6371.0034.286ATOM1928NLEUA25153.28111.587−13.3651.0032.567ATOM1929CALEUA25152.97212.978−13.6721.0034.356ATOM1930CLEUA25154.12413.689−14.3601.0035.416ATOM1931OLEUA25154.09314.893−14.5921.0035.998ATOM1932CBLEUA25152.49413.758−12.4181.0033.686ATOM1933CGLEUA25151.22013.147−11.7921.0034.556ATOM1934CD1LEUA25150.79713.969−10.5731.0035.916ATOM1935CD2LEUA25150.10113.012−12.8211.0035.436ATOM1936NLEUA25255.19412.962−14.6951.0039.587ATOM1937CALEUA25256.32313.507−15.4181.0040.966ATOM1938CLEUA25255.94513.614−16.8741.0043.276ATOM1939OLEUA25254.90613.129−17.3181.0040.978ATOM1940CBLEUA25257.55012.584−15.2641.0042.556ATOM1941CGLEUA25258.07212.496−13.8231.0043.466ATOM1942CD1LEUA25259.19611.476−13.6851.0044.266ATOM1943CD2LEUA25258.54613.868−13.3411.0043.346ATOM1944NGLUA25356.85514.189−17.6591.0046.277ATOM1945CAGLUA25356.71614.144−19.1091.0048.946ATOM1946CGLUA25356.64212.706−19.6121.0048.016ATOM1947OGLUA25357.29111.928−18.8711.0048.088ATOM1948CBGLUA25357.87714.878−19.7831.0052.866ATOM1949CGGLUA25357.91416.371−19.5001.0057.256ATOM1950CDGLUA25356.72017.104−20.0771.0060.456ATOM1951OE1GLUA25356.30816.771−21.2071.0061.738ATOM1952OE2GLUA25356.19418.011−19.3971.0061.778ATOM1953NVALA25455.83512.324−20.5961.0048.667ATOM1954CAVALA25455.84910.887−20.8721.0049.856ATOM1955CVALA25457.14910.638−21.6141.0051.306ATOM1956OVALA25457.65811.494−22.3401.0049.278ATOM1957CBVALA25454.57610.399−21.6141.0051.066ATOM1958CG1VALA25453.60011.541−21.8251.0050.216ATOM1959CG2VALA25454.9359.757−22.9401.0051.396ATOM1960NSERA25557.6369.432−21.3981.0050.787ATOM1961CASERA25558.8788.951−21.9461.0052.296ATOM1962CSERA25558.7187.516−22.4231.0053.076ATOM1963OSERA25557.6256.965−22.4441.0053.088ATOM1964CBSERA25559.9788.985−20.8781.0051.996ATOM1965OGSERA25559.7617.859−20.0131.0051.838ATOM1966NGLUA25659.8446.858−22.6921.0055.017ATOM1967CAGLUA25659.9035.485−23.1551.0055.636ATOM1968CGLUA25659.2514.493−22.2071.0055.826ATOM1969OGLUA25658.5663.543−22.5911.0055.918ATOM1970CBGLUA25661.3805.091−23.3501.0056.436ATOM1971NTHRA25759.4584.732−20.9191.0055.147ATOM1972CATHRA25758.9213.928−19.8461.0054.056ATOM1973CTHRA25757.4434.151−19.5541.0051.696ATOM1974OTHRA25756.8363.301−18.8871.0051.588ATOM1975CBTHRA25759.7234.223−18.5541.0055.076ATOM1976OG1THRA25759.4045.533−18.0651.0056.778ATOM1977CG2THRA25761.2154.150−18.8281.0055.656ATOM1978NSERA25856.8345.252−20.0001.0049.857ATOM1979CASERA25855.4265.481−19.6631.0046.236ATOM1980CSERA25854.4844.382−20.1041.0046.466ATOM1981OSERA25854.5113.984−21.2691.0047.838ATOM1982CBSERA25854.9506.783−20.3061.0044.066ATOM1983OGSERA25855.7427.841−19.8391.0040.948ATOM1984NLYSA25953.6263.905−19.2211.0046.057ATOM1985CALYSA25952.6242.902−19.5121.0046.696ATOM1986CLYSA25951.2523.551−19.7391.0045.856ATOM1987OLYSA25950.3293.046−20.3691.0045.298ATOM1988CBLYSA25952.4551.886−18.3821.0046.446ATOM1989CGLYSA25953.7261.200−17.9201.0047.936ATOM1990NARGA26051.0884.696−19.0691.0046.777ATOM1991CAARGA26049.8005.397−19.1041.0045.396ATOM1992CARGA26049.9916.882−19.2781.0041.756ATOM1993OARGA26050.9707.421−18.7631.0041.968ATOM1994CBARGA26049.0045.146−17.8141.0048.726ATOM1995CGARGA26048.3403.797−17.7151.0052.786ATOM1996CDARGA26047.7833.490−16.3421.0056.116ATOM1997NEARGA26048.8003.016−15.4231.0060.027ATOM1998CZARGA26049.3661.817−15.3621.0061.866ATOM1999NH1ARGA26049.0660.806−16.1791.0062.977ATOM2000NH2ARGA26050.2751.615−14.4101.0062.197ATOM2001NALAA26149.0797.547−20.0241.0039.427ATOM2002CAALAA26149.2328.993−20.1071.0035.316ATOM2003CALAA26147.9289.630−19.6121.0032.266ATOM2004OALAA26146.8729.005−19.7901.0034.668ATOM2005CBALAA26149.5389.504−21.5041.0034.956ATOM2006NVALA26248.06010.831−19.0871.0029.677ATOM2007CAVALA26246.85211.578−18.7051.0027.516ATOM2008CVALA26246.91612.796−19.6081.0027.976ATOM2009OVALA26247.97713.414−19.7911.0026.288ATOM2010CBVALA26246.75011.979−17.2331.0029.256ATOM2011CG1VALA26247.99512.725−16.7851.0030.586ATOM2012CG2VALA26245.52712.884−16.9761.0030.366ATOM2013NILEA26345.80113.185−20.1851.0026.217ATOM2014CAILEA26345.63914.343−21.0311.0026.336ATOM2015CILEA26344.73815.341−20.3001.0028.096ATOM2016OILEA26343.63514.903−19.9351.0026.148ATOM2017CBILEA26344.97713.970−22.3571.0027.186ATOM2018CG1ILEA26345.70112.767−22.9991.0030.426ATOM2019CG2ILEA26344.93115.184−23.3021.0026.416ATOM2020CD1ILEA26344.75111.943−23.8671.0032.556ATOM2021NLEUA26445.19816.564−20.1491.0028.737ATOM2022CALEUA26444.45317.626−19.5141.0030.586ATOM2023CLEUA26444.10818.698−20.5301.0029.446ATOM2024OLEUA26445.00519.177−21.2351.0030.508ATOM2025CBLEUA26445.27318.264−18.3921.0033.456ATOM2026CGLEUA26446.31017.397−17.6771.0035.366ATOM2027CD1LEUA26447.28718.261−16.8551.0038.436ATOM2028CD2LEUA26445.63416.357−16.8001.0036.226ATOM2029NVALA26542.87519.166−20.6431.0028.127ATOM2030CAVALA26542.51620.228−21.5861.0030.776ATOM2031CVALA26541.66221.288−20.8681.0030.386ATOM2032OVALA26540.88820.946−19.9641.0033.238ATOM2033CBVALA26541.74019.716−22.7981.0030.456ATOM2034CG1VALA26542.54618.732−23.6491.0031.646ATOM2035CG2VALA26540.45618.962−22.4151.0030.656ATOM2036NALAA26641.82222.538−21.2331.0030.297ATOM2037CAALAA26640.99223.628−20.6971.0027.936ATOM2038CALAA26640.72224.514−21.8901.0028.756ATOM2039OALAA26641.68724.771−22.6531.0031.658ATOM2040CBALAA26641.63724.388−19.5741.0028.936ATOM2041NALAA26739.53525.012−22.0691.0027.147ATOM2042CAALAA26739.23725.880−23.1891.0028.136ATOM2043CALAA26738.05126.744−22.7961.0029.676ATOM2044OALAA26737.05426.257−22.2611.0027.608ATOM2045CBALAA26738.86125.167−24.4781.0026.056ATOM2046NTRPA26838.15128.007−23.1661.0029.637ATOM2047CATRPA26837.07428.951−22.9691.0028.266ATOM2048CTRPA26836.04928.766−24.0721.0029.886ATOM2049OTRPA26836.40728.609−25.2451.0030.208ATOM2050CBTRPA26837.59930.394−22.9961.0030.406ATOM2051CGTRPA26838.40630.735−21.7781.0031.506ATOM2052CD1TRPA26839.75630.638−21.5721.0032.046ATOM2053CD2TRPA26837.85031.336−20.6021.0029.946ATOM2054NE1TRPA26840.07131.097−20.3071.0032.097ATOM2055CE2TRPA26838.90531.521−19.6991.0032.206ATOM2056CE3TRPA26836.54331.660−20.2141.0029.416ATOM2057CZ2TRPA26838.72932.062−18.4201.0030.976ATOM2058CZ3TRPA26836.36232.188−18.9651.0030.376ATOM2059CH2TRPA26837.44832.390−18.0971.0029.746ATOM2060NLEUA26934.78928.947−23.7151.0028.177ATOM2061CALEUA26933.64828.954−24.5791.0029.036ATOM2062CLEUA26932.68029.913−23.8851.0029.916ATOM2063OLEUA26932.20129.674−22.7581.0025.578ATOM2064CBLEUA26933.13927.528−24.7861.0030.486ATOM2065CGLEUA26931.95227.443−25.7191.0031.966ATOM2066CD1LEUA26932.33727.993−27.1031.0030.896ATOM2067CD2LEUA26931.42326.003−25.7901.0031.196ATOM2068NGLYA27032.55931.132−24.4461.0029.197ATOM2069CAGLYA27031.73832.156−23.7981.0029.836ATOM2070CGLYA27032.34132.563−22.4631.0032.396ATOM2071OGLYA27033.54932.829−22.3691.0032.698ATOM2072NASPA27131.55232.562−21.3901.0030.567ATOM2073CAASPA27132.08832.888−20.0751.0031.936ATOM2074CASPA27132.45031.649−19.2711.0031.256ATOM2075OASPA27132.74931.710−18.0791.0030.608ATOM2076CBASPA27131.08733.758−19.2891.0033.986ATOM2077CGASPA27131.07335.165−19.9211.0037.856ATOM2078OD1ASPA27132.10335.682−20.4011.0038.528ATOM2079OD2ASPA27129.99635.770−19.9441.0039.538ATOM2080NALAA27232.46230.482−19.9031.0029.777ATOM2081CAALAA27232.82829.254−19.2281.0027.776ATOM2082CALAA27234.25628.826−19.5571.0026.456ATOM2083OALAA27234.54528.837−20.7451.0026.448ATOM2084CBALAA27231.97728.068−19.6661.0027.566ATOM2085NARGA27335.05328.448−18.6021.0025.117ATOM2086CAARGA27336.35427.839−18.8591.0025.966ATOM2087CARGA27336.19426.346−18.6061.0023.796ATOM2088OARGA27336.29225.868−17.4651.0025.368ATOM2089CBARGA27337.46728.400−17.9621.0027.516ATOM2090CGARGA27338.86427.853−18.3551.0027.526ATOM2091CDARGA27339.84828.605−17.4211.0028.406ATOM2092NEARGA27341.21528.212−17.7200.5026.257ATOM2093CZARGA27341.85027.144−17.3060.5026.106ATOM2094NH1ARGA27341.22926.281−16.5170.5028.047ATOM2095NH2ARGA27343.10726.909−17.6910.5025.337ATOM2096NLEUA27435.91825.587−19.6931.0025.097ATOM2097CALEUA27435.60824.173−19.5451.0023.106ATOM2098CLEUA27436.84523.385−19.3591.0023.026ATOM2099OLEUA27437.84623.706−20.0011.0024.388ATOM2100CBLEUA27434.86323.714−20.8471.0022.406ATOM2101CGLEUA27433.54824.488−21.0451.0022.926ATOM2102CD1LEUA27432.95324.119−22.3681.0025.596ATOM2103CD2LEUA27432.61924.185−19.8461.0024.666ATOM2104NILEA27536.84422.342−18.5761.0022.017ATOM2105CAILEA27537.96521.529−18.2351.0024.386ATOM2106CILEA27537.64020.072−18.4391.0024.316ATOM2107OILEA27536.50419.675−18.1261.0023.328ATOM2108CBILEA27538.29021.785−16.7431.0027.336ATOM2109CG1ILEA27538.85323.233−16.5771.0030.126ATOM2110CG2ILEA27539.29520.826−16.1611.0032.156ATOM2111CD1ILEA27538.63423.632−15.1121.0033.956ATOM2112NASPA27638.61119.282−18.8651.0023.567ATOM2113CAASPA27638.34717.845−19.0051.0024.736ATOM2114CASPA27639.70217.125−18.9661.0024.266ATOM2115OASPA27640.76817.741−19.1531.0024.988ATOM2116CBASPA27637.55117.545−20.2711.0024.306ATOM2117CGASPA27636.73016.276−20.2901.0026.286ATOM2118OD1ASPA27636.92715.468−19.3241.0027.918ATOM2119OD2ASPA27635.94616.119−21.2511.0025.738ATOM2120NASNA27739.67115.855−18.6971.0022.147ATOM2121CAASNA27740.85715.020−18.6821.0025.696ATOM2122CASNA27740.47313.587−19.0271.0024.936ATOM2123OASNA27739.33513.139−18.9201.0025.868ATOM2124CBASNA27741.60815.073−17.3501.0028.426ATOM2125CGASNA27741.07714.298−16.1641.0032.436ATOM2126OD1ASNA27740.71513.140−16.2471.0037.458ATOM2127ND2ASNA27741.02314.889−14.9941.0035.657ATOM2128NLYSA27841.51712.825−19.4281.0028.317ATOM2129CALYSA27841.33811.429−19.7651.0031.786ATOM2130CLYSA27842.65510.677−19.6341.0033.116ATOM2131OLYSA27843.69211.227−19.9911.0033.128ATOM2132CBLYSA27840.81411.323−21.1891.0032.536ATOM2133CGLYSA27840.74810.008−21.9051.0035.096ATOM2134CDLYSA27839.81410.144−23.1241.0038.066ATOM2135CELYSA27839.1158.808−23.3841.0039.456ATOM2136NZLYSA27837.9849.018−24.3541.0040.817ATOM2137NMETA27942.5949.455−19.1391.0035.397ATOM2138CAMETA27943.7998.636−19.0461.0039.076ATOM2139CMETA27943.7777.645−20.2011.0040.756ATOM2140OMETA27942.6887.224−20.5901.0039.388ATOM2141CBMETA27943.8957.997−17.6411.0042.096ATOM2142CGMETA27944.3669.076−16.6571.0045.366ATOM2143SDMETA27944.5918.656−14.9261.0051.286ATOM2144CEMETA27942.9488.136−14.4281.0049.746ATOM2145NVALA28044.9537.391−20.7861.0041.337ATOM2146CAVALA28044.9946.466−21.9171.0044.046ATOM2147CVALA28046.1385.483−21.6921.0045.916ATOM2148OVALA28047.2325.881−21.2741.0044.698ATOM2149CBVALA28045.1267.195−23.2651.0043.076ATOM2150CG1VALA28046.4307.978−23.3261.0043.416ATOM2151CG2VALA28045.0606.239−24.4391.0043.946ATOM2152NGLUA28145.7874.211−21.8671.0051.137ATOM2153CAGLUA28146.7973.151−21.7121.0054.786ATOM2154CGLUA28147.6583.176−22.9711.0055.756ATOM2155OGLUA28147.1553.235−24.0941.0055.408ATOM2156CBGLUA28146.1861.784−21.4691.0056.826ATOM2157CGGLUA28145.2441.658−20.2961.0059.306ATOM2158CDGLUA28145.8981.424−18.9571.0061.756ATOM2159OE1GLUA28147.1351.218−18.9191.0062.808ATOM2160OE2GLUA28145.1871.411−17.9231.0062.748ATOM2161NLEUA28248.9583.235−22.7811.0057.947ATOM2162CALEUA28249.9443.334−23.8441.0060.206ATOM2163CLEUA28250.3941.966−24.3431.0062.756ATOM2164OLEUA28250.7921.813−25.5011.0063.618ATOM2165CBLEUA28251.1324.160−23.3531.0060.146ATOM2166CGLEUA28251.2505.643−23.6551.0059.646ATOM2167CD1LEUA28249.9546.281−24.1031.0059.726ATOM2168CD2LEUA28251.8806.386−22.4941.0058.926ATOM2169NALAA28350.2850.961−23.4841.0064.727ATOM2170CAALAA28350.637−0.410−23.8181.0066.416ATOM2171CALAA28349.397−1.291−23.9331.0067.106ATOM2172OALAA28348.394−0.879−24.5631.0068.258ATOM2173CBALAA28351.563−1.007−22.7641.0066.626AtomAtomicMonomer BtypeXYZOcc.BNo.ATOM2174NMETB158.003−23.59311.2631.0036.487ATOM2175CAMETB158.132−22.12611.0831.0033.406ATOM2176CMETB158.194−21.7499.6271.0033.886ATOM2177OMETB159.003−22.2718.8431.0034.968ATOM2178CBMETB159.383−21.68611.8601.0032.856ATOM2179CGMETB159.602−20.17811.7111.0032.056ATOM2180SDMETB161.001−19.70612.7381.0032.4816ATOM2181CEMETB162.316−19.79511.5071.0033.026ATOM2182NLEUB257.366−20.8509.1451.0030.677ATOM2183CALEUB257.332−20.4007.7901.0031.356ATOM2184CLEUB258.315−19.2467.5761.0032.396ATOM2185OLEUB258.367−18.3948.4911.0031.768ATOM2186CBLEUB255.926−19.8967.4731.0035.486ATOM2187CGLEUB254.773−20.8757.6701.0038.246ATOM2188CD1LEUB253.410−20.1877.6681.0037.956ATOM2189CD2LEUB254.803−21.9306.5601.0038.996ATOM2190NILEB358.980−19.2176.4391.0028.487ATOM2191CAILEB359.916−18.1626.0991.0029.006ATOM2192CILEB359.442−17.5534.8061.0030.656ATOM2193OILEB359.350−18.2573.7781.0031.808ATOM2194CBILEB361.380−18.6345.9381.0031.566ATOM2195CG1ILEB361.859−19.2227.2611.0031.296ATOM2196CG2ILEB362.257−17.4815.4771.0032.776ATOM2197CD1ILEB363.283−19.7697.2661.0037.376ATOM2198NILEB458.918−16.3334.8261.0024.557ATOM2199CAILEB458.284−15.6633.7481.0026.136ATOM2200CILEB459.159−14.5343.2791.0028.006ATOM2201OILEB459.649−13.7384.0791.0028.398ATOM2202CBILEB456.926−15.0344.1791.0026.386ATOM2203CG1ILEB456.042−16.1034.8271.0030.336ATOM2204CG2ILEB456.248−14.3183.0131.0028.076ATOM2205CD1ILEB455.611−17.2723.9551.0030.566ATOM2206NGLUB559.374−14.4851.9871.0029.377ATOM2207CAGLUB560.209−13.4491.3801.0031.106ATOM2208CGLUB559.387−12.6140.4871.0030.296ATOM2209OGLUB559.982−11.5740.0591.0032.178ATOM2210CBGLUB561.292−14.2670.6551.0035.816ATOM2211CGGLUB562.267−15.0171.5471.0040.516ATOM2212CDGLUB563.167−15.9070.7091.0045.936ATOM2213OE1GLUB563.562−16.9941.1951.0048.888ATOM2214OE2GLUB563.451−15.521−0.4471.0046.388ATOM2215NTHRB658.142−12.7210.0761.0026.137ATOM2216CATHRB657.578−11.758−0.8361.0027.916ATOM2217CTHRB656.298−11.128−0.2071.0024.936ATOM2218OTHRB655.656−11.7880.6191.0027.988ATOM2219CBTHRB657.229−12.351−2.2051.0031.046ATOM2220OG1THRB656.159−13.300−2.0521.0030.868ATOM2221CG2THRB658.425−13.076−2.8511.0031.946ATOM2222NLEUB755.927−10.037−0.7901.0027.397ATOM2223CALEUB754.715−9.308−0.3671.0028.556ATOM2224CLEUB753.455−10.153−0.6361.0027.466ATOM2225OLEUB752.669−10.3430.3081.0026.588ATOM2226CBLEUB754.583−7.921−0.9861.0029.886ATOM2227CGLEUB755.750−6.939−0.7291.0031.256ATOM2228CD1LEUB755.361−5.499−1.0431.0031.806ATOM2229CD2LEUB756.271−7.0520.7031.0030.256ATOM2230NPROB853.288−10.697−1.8111.0028.207ATOM2231CAPROB852.092−11.501−2.0921.0028.016ATOM2232CPROB851.973−12.671−1.1721.0027.276ATOM2233OPROB850.869−12.943−0.6411.0026.768ATOM2234CBPROB852.264−11.941−3.5501.0030.166ATOM2235CGPROB853.126−10.877−4.1471.0030.876ATOM2236CDPROB854.088−10.500−3.0471.0028.886ATOM2237NLEUB953.045−13.427−0.9541.0025.437ATOM2238CALEUB953.054−14.599−0.0881.0025.936ATOM2239CLEUB952.839−14.2061.3631.0027.596ATOM2240OLEUB952.069−14.8432.0811.0025.948ATOM2241CBLEUB954.355−15.416−0.3171.0027.716ATOM2242CGLEUB954.311−16.200−1.6561.0031.976ATOM2243CD1LEUB955.671−16.790−1.9611.0030.146ATOM2244CD2LEUB953.236−17.279−1.6071.0032.646ATOM2245NLEUB1053.323−13.0281.8191.0025.267ATOM2246CALEUB1053.068−12.5833.1821.0023.456ATOM2247CLEUB1051.581−12.2343.3621.0022.046ATOM2248OLEUB1050.941−12.6834.3361.0022.468ATOM2249CBLEUB1053.963−11.3683.5351.0025.326ATOM2250CGLEUB1053.618−10.7384.9171.0023.246ATOM2251CD1LEUB1053.904−11.6656.0681.0021.416ATOM2252CD2LEUB1054.376−9.4175.1051.0022.976ATOM2253NARGB1150.992−11.5372.4071.0023.807ATOM2254CAARGB1149.591−11.1302.4591.0026.886ATOM2255CARGB1148.681−12.3502.5831.0026.186ATOM2256OARGB1147.707−12.3223.3281.0023.878ATOM2257CBARGB1149.208−10.3031.2321.0026.736ATOM2258CGARGB1149.968−8.9841.2091.0029.986ATOM2259CDARGB1149.306−7.9860.2781.0035.786ATOM2260NEARGB1149.673−6.6020.4921.0038.737ATOM2261CZARGB1150.447−5.830−0.2541.0039.796ATOM2262NH1ARGB1151.031−6.255−1.3761.0041.647ATOM2263NH2ARGB1150.651−4.5460.0701.0040.267ATOM2264NGLNB1248.992−13.4091.8641.0024.757ATOM2265CAGLNB1248.289−14.7121.8851.0023.936ATOM2266CGLNB1248.282−15.2813.2851.0023.246ATOM2267OGLNB1247.231−15.7113.8041.0023.118ATOM2268CBGLNB1248.919−15.6690.8791.0025.206ATOM2269CGGLNB1248.494−17.1140.9831.0031.106ATOM2270CDGLNB1248.983−18.004−0.1601.0033.856ATOM2271OE1GLNB1250.160−18.359−0.2261.0034.468ATOM2272NE2GLNB1248.024−18.373−1.0351.0037.057ATOM2273NGLNB1349.406−15.2414.0181.0020.767ATOM2274CAGLNB1349.531−15.7255.3671.0021.586ATOM2275CGLNB1348.755−14.8026.3421.0019.886ATOM2276OGLNB1348.070−15.3127.2501.0020.128ATOM2277CBGLNB1351.005−15.8525.8441.0022.556ATOM2278CGGLNB1351.779−16.9515.0871.0025.946ATOM2279CDGLNB1351.107−18.2975.1501.0027.866ATOM2280OE1GLNB1350.677−18.6936.2251.0028.918ATOM2281NE2GLNB1350.985−18.9373.9931.0032.637ATOM2282NILEB1448.738−13.5106.0421.0021.057ATOM2283CAILEB1448.035−12.5756.9471.0020.186ATOM2284CILEB1446.501−12.8226.8191.0021.516ATOM2285OILEB1445.800−12.8387.8501.0021.768ATOM2286CBILEB1448.438−11.1336.7181.0021.526ATOM2287CG1ILEB1449.931−10.8737.0141.0021.536ATOM2288CG2ILEB1447.609−10.1377.5721.0020.306ATOM2289CD1ILEB1450.448−11.4938.2871.0020.366ATOM2290NARGB1546.060−13.0425.5801.0021.977ATOM2291CAARGB1544.640−13.4075.4031.0021.036ATOM2292CARGB1544.328−14.7046.1201.0020.846ATOM2293OARGB1543.231−14.8196.6931.0021.218ATOM2294CBARGB1544.362−13.4683.9031.0023.956ATOM2295CGARGB1544.439−12.1103.1821.0028.336ATOM2296CDARGB1543.633−12.3041.8851.0035.296ATOM2297NEARGB1544.463−13.0950.9381.0039.617ATOM2298CZARGB1545.378−12.3520.2721.0043.486ATOM2299NH1ARGB1545.533−11.0360.4261.0044.407ATOM2300NH2ARGB1546.158−12.973−0.5941.0043.727ATOM2301NARGB1645.189−15.7246.0691.0018.667ATOM2302CAARGB1644.923−16.9866.7171.0019.996ATOM2303CARGB1644.816−16.7438.2341.0020.426ATOM2304OARGB1643.855−17.2298.8241.0019.708ATOM2305CBARGB1645.959−18.0736.4351.0022.246ATOM2306CGARGB1645.869−19.2647.3521.0023.296ATOM2307CDARGB1646.986−20.2777.1321.0025.246ATOM2308NEARGB1648.309−19.7027.4701.0027.887ATOM2309CZARGB1648.797−19.7168.7061.0028.926ATOM2310NH1ARGB1650.016−19.2158.9611.0028.527ATOM2311NH2ARGB1648.126−20.3279.6791.0024.927ATOM2312NLEUB1745.716−15.9338.8151.0019.277ATOM2313CALEUB1745.626−15.69910.2701.0020.776ATOM2314CLEUB1744.352−14.99010.7021.0020.306ATOM2315OLEUB1743.778−15.28611.7591.0019.038ATOM2316CBLEUB1746.900−14.92310.6971.0022.286ATOM2317CGLEUB1748.154−15.83410.5891.0020.916ATOM2318CD1LEUB1749.346−14.85410.7471.0023.266ATOM2319CD2LEUB1748.210−16.97611.5461.0023.266ATOM2320NARGB1843.880−14.0849.8521.0020.087ATOM2321CAARGB1842.616−13.39410.0851.0020.196ATOM2322CARGB1841.443−14.36710.0531.0020.246ATOM2323OARGB1840.595−14.41910.9381.0019.778ATOM2324CBARGB1842.410−12.2879.0491.0019.526ATOM2325CGARGB1841.388−11.2399.4561.0025.286ATOM2326CDARGB1840.953−10.4028.2641.0030.786ATOM2327NEARGB1842.033−9.5567.7661.0037.797ATOM2328CZARGB1842.285−9.3486.4781.0041.346ATOM2329NH1ARGB1841.532−9.9275.5531.0041.847ATOM2330NH2ARGB1843.290−8.5626.1191.0042.147ATOM2331NMETB1941.447−15.2669.0531.0019.567ATOM2332CAMETB1940.384−16.2728.9831.0021.076ATOM2333CMETB1940.376−17.19210.1991.0019.936ATOM2334OMETB1939.291−17.61110.6291.0018.958ATOM2335CBMETB1940.507−17.0477.6831.0021.116ATOM2336CGMETB1939.650−18.3077.4491.0022.706ATOM2337SDMETB1940.253−19.8248.2061.0021.2916ATOM2338CEMETB1941.816−20.1437.3681.0022.906ATOM2339NGLUB2041.516−17.51210.7311.0018.167ATOM2340CAGLUB2041.687−18.42911.8581.0020.126ATOM2341CGLUB2041.280−17.73213.1821.0020.856ATOM2342OGLUB2041.156−18.38714.2431.0024.288ATOM2343CBGLUB2043.113−18.96011.9451.0018.826ATOM2344CGGLUB2043.467−19.97710.8461.0021.836ATOM2345CDGLUB2044.911−20.43310.8901.0026.796ATOM2346OE1GLUB2045.611−20.06311.8691.0028.938ATOM2347OE2GLUB2045.312−21.2109.9851.0026.448ATOM2348NGLYB2141.236−16.42413.1721.0021.167ATOM2349CAGLYB2140.877−15.56814.2991.0020.086ATOM2350CGLYB2142.055−15.54015.3111.0021.456ATOM2351OGLYB2141.856−15.58016.5461.0020.958ATOM2352NLYSB2243.279−15.51514.8151.0017.967ATOM2353CALYSB2244.458−15.50315.6681.0021.376ATOM2354CLYSB2244.924−14.09115.9531.0023.786ATOM2355OLYSB2244.942−13.26715.0411.0024.768ATOM2356CBLYSB2245.638−16.19114.9841.0022.716ATOM2357CGLYSB2245.420−17.66214.6461.0025.816ATOM2358CDLYSB2245.337−18.55315.8361.0028.296ATOM2359CELYSB2244.963−19.99715.5501.0033.336ATOM2360NZLYSB2245.832−20.71514.5751.0029.697ATOM2361NARGB2345.285−13.77517.1751.0019.637ATOM2362CAARGB2345.917−12.46717.4461.0022.196ATOM2363CARGB2347.415−12.52117.2031.0020.996ATOM2364OARGB2348.014−13.52917.5331.0022.278ATOM2365CBARGB2345.620−12.04218.8771.0023.986ATOM2366CGARGB2344.149−11.74819.1611.0033.056ATOM2367CDARGB2343.965−11.20720.6001.0035.956ATOM2368NEARGB2344.774−11.86521.5601.0039.007ATOM2369CZARGB2345.045−12.90322.3191.0038.306ATOM2370NH1ARGB2344.343−14.06022.4571.0034.377ATOM2371NH2ARGB2346.204−12.65322.8811.0033.107ATOM2372NVALB2447.873−11.53416.4441.0019.447ATOM2373CAVALB2449.260−11.53415.9841.0019.876ATOM2374CVALB2450.133−10.49316.6151.0020.776ATOM2375OVALB2449.724−9.35616.7701.0020.178ATOM2376CBVALB2449.220−11.30114.4731.0020.826ATOM2377CG1VALB2450.587−11.07113.8561.0021.586ATOM2378CG2VALB2448.493−12.51613.8381.0022.446ATOM2379NALAB2551.327−10.95017.0721.0018.327ATOM2380CAALAB2552.294−9.98917.5911.0018.656ATOM2381CALAB2553.431−9.88516.6001.0022.096ATOM2382OALAB2553.908−10.91516.0531.0026.608ATOM2383CBALAB2552.871−10.37118.9531.0020.066ATOM2384NLEUB2653.922−8.70516.3291.0018.287ATOM2385CALEUB2654.997−8.46815.4101.0016.766ATOM2386CLEUB2656.273−8.01016.1561.0020.966ATOM2387OLEUB2656.139−7.15717.0201.0021.278ATOM2388CBLEUB2654.673−7.42514.3401.0019.096ATOM2389CGLEUB2655.816−6.89013.4871.0019.406ATOM2390CD1LEUB2656.464−7.96912.6031.0021.456ATOM2391CD2LEUB2655.320−5.73812.6041.0022.406ATOM2392NVALB2757.396−8.64215.8741.0020.497ATOM2393CAVALB2758.684−8.13616.4301.0019.536ATOM2394CVALB2759.576−7.69415.3081.0021.556ATOM2395OVALB2760.170−8.51614.5201.0022.208ATOM2396CBVALB2759.378−9.23917.2531.0021.886ATOM2397CG1VALB2760.658−8.61717.8841.0021.206ATOM2398CG2VALB2758.513−9.83718.3181.0020.546ATOM2399NPROB2859.761−6.43514.9101.0020.587ATOM2400CAPROB2860.557−5.88113.8781.0021.316ATOM2401CPROB2862.068−5.88614.2021.0024.786ATOM2402OPROB2862.428−5.53815.3361.0026.508ATOM2403CBPROB2860.112−4.42413.7201.0022.666ATOM2404CGPROB2858.741−4.42614.3951.0020.856ATOM2405CDPROB2858.946−5.32715.5781.0020.406ATOM2406NTHRB2962.875−6.48313.3171.0026.267ATOM2407CATHRB2964.329−6.55613.6141.0025.086ATOM2408CTHRB2965.126−6.32812.3591.0025.986ATOM2409OTHRB2964.643−6.41511.2281.0023.478ATOM2410CBTHRB2964.820−7.90014.2011.0026.976ATOM2411OG1THRB2965.022−8.81713.0881.0026.748ATOM2412CG2THRB2963.914−8.57915.2191.0025.956ATOM2413NMETB3066.471−6.07812.5601.0025.327ATOM2414CAMETB3067.357−5.99511.4151.0026.826ATOM2415CMETB3068.261−7.24911.3841.0028.966ATOM2416OMETB3069.347−7.18310.8151.0030.568ATOM2417CBMETB3068.229−4.73811.4161.0026.436ATOM2418CGMETB3067.252−3.50411.2031.0027.246ATOM2419SDMETB3067.969−2.18710.2631.0028.1916ATOM2420CEMETB3069.323−1.71311.3881.0033.086ATOM2421NGLYB3167.793−8.34011.9341.0027.827ATOM2422CAGLYB3168.599−9.59311.9261.0029.406ATOM2423CGLYB3169.833−9.49512.8291.0031.296ATOM2424OGLYB3169.934−8.64513.7131.0028.838ATOM2425NASNB3270.728−10.48612.6901.0031.407ATOM2426CAASNB3271.923−10.56513.5521.0033.606ATOM2427CASNB3271.454−10.66414.9821.0030.006ATOM2428OASNB3271.870−9.96115.9061.0032.238ATOM2429CBASNB3272.857−9.37913.3471.0035.716ATOM2430CGASNB3274.231−9.61013.9791.0039.996ATOM2431OD1ASNB3274.920−8.63314.2941.0042.858ATOM2432ND2ASNB3274.607−10.86414.2281.0040.087ATOM2433NLEUB3370.506−11.57215.1911.0030.197ATOM2434CALEUB3369.833−11.77416.4491.0029.026ATOM2435CLEUB3370.684−12.34317.5661.0035.036ATOM2436OLEUB3371.521−13.20717.3121.0036.348ATOM2437CBLEUB3368.616−12.71716.2791.0030.076ATOM2438CGLEUB3367.670−12.21715.1911.0029.986ATOM2439CD1LEUB3366.434−13.12115.0831.0031.086ATOM2440CD2LEUB3367.221−10.77715.4311.0028.846ATOM2441NHISB3470.295−11.94518.7741.0035.857ATOM2442CAHISB3471.004−12.38119.9651.0039.056ATOM2443CHISB3469.976−12.56721.0671.0037.946ATOM2444OHISB3468.762−12.45120.7911.0037.268ATOM2445CBHISB3472.097−11.40420.4041.0040.156ATOM2446CGHISB3471.668−10.00620.7141.0042.436ATOM2447ND1HISB3470.876−9.67121.7991.0044.127ATOM2448CD2HISB3471.953−8.84820.0621.0043.136ATOM2449CE1HISB3470.689−8.36021.8081.0044.286ATOM2450NE2HISB3471.323−7.84020.7631.0044.677ATOM2451NASPB3570.439−12.87422.2631.0036.307ATOM2452CAASPB3569.531−13.17623.3521.0038.716ATOM2453CASPB3568.539−12.05523.6491.0038.116ATOM2454OASPB3567.448−12.37324.1161.0038.158ATOM2455CBASPB3570.309−13.48024.6371.0043.896ATOM2456CGASPB3571.071−14.77624.6311.0048.196ATOM2457OD1ASPB3571.046−15.49623.6031.0050.758ATOM2458OD2ASPB3571.701−15.07425.6891.0051.918ATOM2459NGLYB3668.919−10.78823.4991.0035.597ATOM2460CAGLYB3668.007−9.68823.7781.0033.966ATOM2461CGLYB3666.844−9.77422.7511.0032.116ATOM2462OGLYB3665.738−9.52423.2351.0030.988ATOM2463NHISB3767.149−10.17721.5211.0031.487ATOM2464CAHISB3766.006−10.32220.5811.0031.686ATOM2465CHISB3765.118−11.47920.9691.0033.066ATOM2466OHISB3763.861−11.44020.8501.0030.998ATOM2467CBHISB3766.507−10.51419.1751.0031.966ATOM2468CGHISB3767.366−9.42518.6431.0034.376ATOM2469ND1HISB3766.888−8.29918.0051.0037.437ATOM2470CD2HISB3768.714−9.33018.6241.0034.966ATOM2471CE1HISB3767.890−7.53517.5801.0035.546ATOM2472NE2HISB3769.003−8.15317.9621.0039.237ATOM2473NMETB3865.704−12.57721.4861.0031.327ATOM2474CAMETB3864.880−13.66822.0011.0031.446ATOM2475CMETB3863.959−13.25223.1151.0029.666ATOM2476OMETB3862.851−13.80923.2531.0028.408ATOM2477CBMETB3865.799−14.82722.4871.0034.216ATOM2478CGMETB3866.423−15.62021.3751.0035.156ATOM2479SDMETB3865.631−15.97019.8321.0035.1216ATOM2480CEMETB3866.123−14.62818.7701.0036.336ATOM2481NLYSB3964.228−12.30023.9961.0029.097ATOM2482CALYSB3963.368−11.85725.0651.0026.186ATOM2483CLYSB3962.142−11.07824.4701.0025.416ATOM2484OLYSB3961.042−11.22824.9641.0026.088ATOM2485CBLYSB3964.048−10.93526.0761.0027.756ATOM2486CGLYSB3963.195−10.55127.2621.0027.456ATOM2487CDLYSB3964.031−9.64328.2161.0030.136ATOM2488CELYSB3963.142−9.26129.3771.0029.216ATOM2489NZLYSB3963.883−8.41330.3611.0032.367ATOM2490NLEUB4062.394−10.37923.4021.0026.077ATOM2491CALEUB4061.256−9.74122.7091.0025.526ATOM2492CLEUB4060.254−10.80522.2201.0025.726ATOM2493OLEUB4059.055−10.60922.2931.0023.508ATOM2494CBLEUB4061.702−8.95421.4971.0026.476ATOM2495CGLEUB4062.739−7.85921.7581.0030.076ATOM2496CD1LEUB4063.073−7.12820.4741.0031.006ATOM2497CD2LEUB4062.237−6.90522.8321.0030.416ATOM2498NVALB4160.844−11.84221.6111.0025.047ATOM2499CAVALB4159.995−12.93621.0651.0024.436ATOM2500CVALB4159.235−13.57922.1621.0023.846ATOM2501OVALB4158.037−13.86822.1031.0023.758ATOM2502CBVALB4160.893−13.92220.2891.0024.406ATOM2503CG1VALB4160.057−15.14019.9141.0024.576ATOM2504CG2VALB4161.496−13.33719.0191.0025.666ATOM2505NASPB4259.826−13.85023.3761.0025.857ATOM2506CAASPB4259.130−14.42624.4801.0026.196ATOM2507CASPB4257.994−13.54324.9811.0028.206ATOM2508OASPB4256.910−14.03025.3411.0027.558ATOM2509CBASPB4260.131−14.70925.6591.0029.506ATOM2510CGASPB4261.118−15.82225.3771.0032.716ATOM2511OD1ASPB4261.051−16.61624.4191.0033.038ATOM2512OD2ASPB4262.135−15.89326.1601.0033.678ATOM2513NGLUB4358.205−12.21624.9571.0026.237ATOM2514CAGLUB4357.130−11.32125.3551.0027.216ATOM2515CGLUB4355.973−11.33924.3271.0024.306ATOM2516OGLUB4354.809−11.34024.7091.0024.668ATOM2517CBGLUB4357.676−9.91225.4751.0030.676ATOM2518CGGLUB4356.740−8.90426.1301.0036.816ATOM2519CDGLUB4356.445−9.25727.5851.0040.256ATOM2520OE1GLUB4357.347−9.84728.2361.0044.078ATOM2521OE2GLUB4355.348−8.99928.1211.0040.928ATOM2522NALAB4456.324−11.46623.0831.0026.357ATOM2523CAALAB4455.321−11.47421.9691.0023.416ATOM2524CALAB4454.526−12.75422.0791.0026.636ATOM2525OALAB4453.287−12.72822.0741.0026.618ATOM2526CBALAB4456.007−11.29920.6511.0025.416ATOM2527NLYSB4555.209−13.88222.3291.0027.347ATOM2528CALYSB4554.542−15.16922.5011.0029.716ATOM2529CLYSB4553.589−15.16023.6591.0028.456ATOM2530OLYSB4552.559−15.80523.7171.0028.188ATOM2531CBLYSB4555.537−16.32222.7831.0032.906ATOM2532CGLYSB4556.368−16.72621.5881.0038.806ATOM2533CDLYSB4557.724−17.30121.9611.0043.496ATOM2534CELYSB4557.757−18.39823.0041.0046.006ATOM2535NZLYSB4559.077−18.39623.7271.0047.627ATOM2536NALAB4653.935−14.44624.7481.0027.587ATOM2537CAALAB4653.076−14.38925.9001.0027.606ATOM2538CALAB4651.831−13.52725.7511.0028.916ATOM2539OALAB4650.905−13.63326.5491.0030.198ATOM2540CBALAB4653.882−13.81827.0971.0028.296ATOM2541NARGB4751.754−12.65724.7411.0026.887ATOM2542CAARGB4750.691−11.71924.5861.0025.766ATOM2543CARGB4749.781−11.97223.3731.0023.016ATOM2544OARGB4748.813−11.24323.2911.0023.898ATOM2545CBARGB4751.345−10.31224.4331.0024.926ATOM2546CGARGB4751.975−9.85825.8001.0027.226ATOM2547CDARGB4752.755−8.57525.4911.0029.696ATOM2548NEARGB4753.415−7.96626.6701.0034.337ATOM2549CZARGB4752.861−6.96627.3581.0035.856ATOM2550NH1ARGB4751.680−6.44227.0731.0035.227ATOM2551NH2ARGB4753.555−6.46728.3921.0037.547ATOM2552NALAB4850.203−12.89922.5291.0023.337ATOM2553CAALAB4849.413−13.11421.2841.0023.326ATOM2554CALAB4849.405−14.57420.9331.0026.456ATOM2555OALAB4850.224−15.35621.4661.0024.598ATOM2556CBALAB4850.059−12.33220.1681.0023.246ATOM2557NASPB4948.547−15.01020.0041.0024.547ATOM2558CAASPB4948.537−16.39419.5941.0024.906ATOM2559CASPB4949.677−16.77018.6891.0024.426ATOM2560OASPB4950.254−17.86918.6681.0026.078ATOM2561CBASPB4947.237−16.65618.8031.0026.286ATOM2562CGASPB4945.979−16.41719.6271.0030.046ATOM2563OD1ASPB4945.977−16.99020.7541.0032.578ATOM2564OD2ASPB4945.038−15.71219.1831.0030.758ATOM2565NVALB5050.004−15.84217.7921.0020.957ATOM2566CAVALB5050.980−15.99816.7471.0020.876ATOM2567CVALB5052.014−14.90516.7341.0020.836ATOM2568OVALB5051.742−13.70416.9731.0020.708ATOM2569CBVALB5050.241−16.03115.3691.0022.536ATOM2570CG1VALB5051.112−15.78014.1701.0026.096ATOM2571CG2VALB5049.536−17.39315.1991.0025.406ATOM2572NVALB5153.286−15.32516.5671.0019.427ATOM2573CAVALB5154.373−14.33616.4981.0022.206ATOM2574CVALB5154.975−14.27915.1131.0022.356ATOM2575OVALB5155.400−15.27414.4881.0023.378ATOM2576CBVALB5155.498−14.61817.5161.0023.806ATOM2577CG1VALB5156.616−13.57417.4491.0024.486ATOM2578CG2VALB5154.855−14.68218.9101.0028.006ATOM2579NVALB5255.108−13.08014.5901.0018.687ATOM2580CAVALB5255.734−12.77213.3221.0017.556ATOM2581CVALB5257.014−11.98013.6231.0021.156ATOM2582OVALB5256.930−10.95714.3191.0019.418ATOM2583CBVALB5254.885−11.93612.3411.0019.876ATOM2584CG1VALB5255.613−11.46711.1071.0019.906ATOM2585CG2VALB5253.651−12.75911.9431.0020.316ATOM2586NVALB5358.150−12.46913.1041.0020.727ATOM2587CAVALB5359.396−11.69813.2671.0020.356ATOM2588CVALB5359.854−11.26111.9251.0022.266ATOM2589OVALB5359.933−12.02610.9481.0023.478ATOM2590CBVALB5360.505−12.54513.9771.0020.446ATOM2591CG1VALB5361.791−11.70014.0531.0022.356ATOM2592CG2VALB5360.059−13.00415.3461.0022.266ATOM2593NSERB5460.144−9.95711.6941.0020.147ATOM2594CASERB5460.629−9.45310.4251.0020.536ATOM2595CSERB5462.157−9.20810.6011.0023.036ATOM2596OSERB5462.594−8.86711.6971.0023.228ATOM2597CBSERB5459.973−8.1829.8831.0024.566ATOM2598OGSERB5460.079−7.16110.8611.0024.528ATOM2599NILEB5562.804−9.6159.5371.0025.117ATOM2600CAILEB5564.289−9.4439.5081.0023.936ATOM2601CILEB5564.589−8.7568.2201.0022.426ATOM2602OILEB5564.333−9.2147.0821.0023.758ATOM2603CBILEB5565.017−10.7889.5991.0025.956ATOM2604CG1ILEB5564.888−11.49410.9201.0025.746ATOM2605CG2ILEB5566.512−10.4809.3071.0026.436ATOM2606CD1ILEB5565.315−12.95510.8051.0029.386ATOM2607NPHEB5665.039−7.4698.2731.0023.027ATOM2608CAPHEB5665.225−6.6247.1531.0024.666ATOM2609CPHEB5666.202−5.4657.4541.0026.796ATOM2610OPHEB5665.937−4.7128.3921.0026.508ATOM2611CBPHEB5663.878−6.0116.6681.0022.936ATOM2612CGPHEB5664.081−5.1305.4761.0024.376ATOM2613CD1PHEB5664.570−5.6024.2621.0025.676ATOM2614CD2PHEB5663.711−3.7815.5491.0023.806ATOM2615CE1PHEB5664.765−4.7583.1931.0025.306ATOM2616CE2PHEB5663.882−2.9694.4411.0025.846ATOM2617CZPHEB5664.399−3.4293.2491.0027.276ATOM2618NVALB5767.330−5.5126.7171.0028.137ATOM2619CAVALB5768.347−4.4717.0011.0027.596ATOM2620CVALB5767.968−3.3576.0891.0026.506ATOM2621OVALB5768.047−3.4044.8711.0028.478ATOM2622CBVALB5769.787−5.0346.8461.0028.546ATOM2623CG1VALB5770.795−3.9157.2351.0030.146ATOM2624CG2VALB5770.028−6.2327.6741.0027.806ATOM2625NASNB5867.280−2.3676.7231.0027.337ATOM2626CAASNB5866.643−1.2775.9891.0028.476ATOM2627CASNB5867.589−0.2085.5291.0028.306ATOM2628OASNB5868.0680.5876.3501.0029.878ATOM2629CBASNB5865.608−0.7117.0041.0027.686ATOM2630CGASNB5864.9190.5426.5071.0024.266ATOM2631OD1ASNB5864.7390.7175.3011.0026.558ATOM2632ND2ASNB5864.4871.3927.4451.0024.787ATOM2633NPROB5967.828−0.0634.2511.0032.207ATOM2634CAPROB5968.7660.9293.7491.0032.856ATOM2635CPROB5968.4152.3364.1771.0035.546ATOM2636OPROB5969.2983.1914.3601.0033.708ATOM2637CBPROB5968.7030.7292.2391.0036.086ATOM2638CGPROB5968.404−0.7612.1131.0035.066ATOM2639CDPROB5967.336−0.9573.1701.0034.206ATOM2640NMETB6067.1112.6424.3601.0034.397ATOM2641CAMETB6066.6833.9944.6991.0036.326ATOM2642CMETB6067.1974.5236.0221.0037.356ATOM2643OMETB6067.1695.7726.2391.0038.058ATOM2644CBMETB6065.1484.0884.7901.0037.916ATOM2645CGMETB6064.4504.7203.6241.0039.926ATOM2646SDMETB6062.9345.6664.0601.0039.0216ATOM2647CEMETB6061.8905.0762.7191.0040.246ATOM2648NGLNB6167.5203.6326.9501.0036.157ATOM2649CAGLNB6167.9734.0798.2621.0037.726ATOM2650CGLNB6169.4933.8848.3751.0039.876ATOM2651OGLNB6170.0423.7279.4761.0042.798ATOM2652CBGLNB6167.1793.3909.3611.0035.806ATOM2653CGGLNB6167.5401.9499.6811.0032.416ATOM2654CDGLNB6166.5141.30310.5721.0029.816ATOM2655OE1GLNB6165.3490.97210.1941.0028.508ATOM2656NE2GLNB6166.8600.93911.7871.0027.427ATOM2657NPHEB6270.2103.9617.2441.0039.427ATOM2658CAPHEB6271.6653.9017.2411.0040.526ATOM2659CPHEB6272.2165.2056.6431.0043.486ATOM2660OPHEB6271.7425.6795.6131.0041.808ATOM2661CBPHEB6272.2852.7276.4621.0039.446ATOM2662CGPHEB6272.2611.4767.3101.0038.256ATOM2663CD1PHEB6271.0940.6977.3501.0037.736ATOM2664CD2PHEB6273.3291.0858.0761.0037.326ATOM2665CE1PHEB6271.053−0.4228.1571.0037.146ATOM2666CE2PHEB6273.294−0.0448.8701.0036.896ATOM2667CZPHEB6272.145−0.8258.9021.0037.496ATOM2668NASPB6373.2675.7237.2571.0048.377ATOM2669CAASPB6373.8876.9806.8161.0051.976ATOM2670CASPB6374.7096.8725.5391.0053.026ATOM2671OASPB6374.6427.7654.6791.0053.588ATOM2672CBASPB6374.8007.5117.9221.0053.546ATOM2673CGASPB6374.0877.6689.2511.0055.476ATOM2674OD1ASPB6372.8327.7129.2651.0057.998ATOM2675OD2ASPB6374.7677.75110.2941.0056.338ATOM2676NARGB6475.5215.8305.4201.0052.777ATOM2677CAARGB6476.3445.6974.2111.0054.086ATOM2678CARGB6476.3234.2503.7591.0054.416ATOM2679OARGB6476.0373.3924.5821.0053.328ATOM2680CBARGB6477.7586.2054.4861.0053.786ATOM2681NPROB6576.6583.9872.5051.0056.797ATOM2682CAPROB6576.6542.6371.9741.0057.906ATOM2683CPROB6577.5331.6322.6821.0059.546ATOM2684OPROB6577.1590.4562.6591.0059.298ATOM2685CBPROB6577.1232.7900.5281.0058.016ATOM2686CGPROB6577.0174.2350.2011.0058.026ATOM2687CDPROB6577.0115.0071.4891.0057.366ATOM2688NGLUB6678.6511.9903.2911.0060.737ATOM2689CAGLUB6679.5451.0293.9261.0060.746ATOM2690CGLUB6678.9960.5905.2681.0058.416ATOM2691OGLUB6679.184−0.5545.6721.0059.328ATOM2692CBGLUB6680.9491.6124.1141.0063.956ATOM2693CGGLUB6681.5542.0852.8071.0067.096ATOM2694CDGLUB6681.1293.4692.3871.0069.606ATOM2695OE1GLUB6680.0774.0272.7741.0071.118ATOM2696OE2GLUB6681.8734.1221.6121.0071.378ATOM2697NASPB6778.2711.5215.8901.0055.227ATOM2698CAASPB6777.6181.1427.1511.0053.446ATOM2699CASPB6776.5860.0686.7731.0049.676ATOM2700OASPB6776.505−0.9787.4181.0047.578ATOM2701CBASPB6777.1092.4007.8181.0055.456ATOM2702CGASPB6778.2263.3898.1341.0058.056ATOM2703OD1ASPB6779.3523.2837.6021.0058.168ATOM2704OD2ASPB6777.9934.3078.9541.0058.748ATOM2705NLEUB6875.9060.2435.6401.0047.477ATOM2706CALEUB6874.908−0.7065.1701.0045.946ATOM2707CLEUB6875.575−2.0024.7151.0046.596ATOM2708OLEUB6875.241−3.0825.2011.0047.708ATOM2709CBLEUB6874.066−0.1984.0011.0044.256ATOM2710CGLEUB6872.989−1.1843.4891.0042.506ATOM2711CD1LEUB6872.064−1.5634.6341.0040.696ATOM2712CD2LEUB6872.214−0.6202.3171.0042.436ATOM2713NALAB6976.513−1.8663.7931.0046.997ATOM2714CAALAB6977.238−3.0243.2591.0047.496ATOM2715CALAB6977.930−3.8294.3371.0046.646ATOM2716OALAB6977.913−5.0724.2561.0048.028ATOM2717CBALAB6978.258−2.5322.2351.0048.476ATOM2718NARGB7078.475−3.2015.3701.0045.747ATOM2719CAARGB7079.158−3.9616.4111.0044.246ATOM2720CARGB7078.246−4.4877.4951.0044.006ATOM2721OARGB7078.700−5.3088.2811.0041.158ATOM2722CBARGB7080.247−3.0717.0381.0046.626ATOM2723NTYRB7176.966−4.1087.5731.0041.847ATOM2724CATYRB7176.076−4.6248.6091.0039.356ATOM2725CTYRB7175.935−6.1418.5081.0037.546ATOM2726OTYRB7175.788−6.6737.4101.0037.398ATOM2727CBTYRB7174.712−3.9198.4871.0038.736ATOM2728CGTYRB7173.927−4.0549.7781.0036.956ATOM2729CD1TYRB7174.099−3.15510.8061.0034.976ATOM2730CD2TYRB7172.993−5.0799.9461.0035.716ATOM2731CE1TYRB7173.405−3.26012.0041.0035.016ATOM2732CE2TYRB7172.287−5.19211.1091.0033.376ATOM2733CZTYRB7172.462−4.29212.1191.0034.696ATOM2734OHTYRB7171.765−4.40713.2901.0034.778ATOM2735NPROB7275.985−6.8359.6251.0037.737ATOM2736CAPROB7276.030−8.2939.6441.0040.096ATOM2737CPROB7274.756−8.9669.1941.0042.746ATOM2738OPROB7273.697−8.7539.7831.0042.948ATOM2739CBPROB7276.369−8.68111.0801.0039.276ATOM2740CGPROB7276.366−7.44211.8761.0039.736ATOM2741CDPROB7276.222−6.26610.9671.0037.896ATOM2742NARGB7374.856−9.7738.1471.0042.537ATOM2743CAARGB7373.687−10.4927.6391.0043.366ATOM2744CARGB7373.881−11.9457.9921.0043.076ATOM2745OARGB7374.875−12.5267.5341.0042.688ATOM2746CBARGB7373.524−10.2256.1431.0045.536ATOM2747CGARGB7373.306−8.7005.9621.0048.136ATOM2748CDARGB7372.868−8.3934.5591.0049.656ATOM2749NEARGB7372.537−7.0214.2681.0051.167ATOM2750CZARGB7373.255−5.9304.4861.0051.886ATOM2751NH1ARGB7374.449−5.9685.0711.0053.247ATOM2752NH2ARGB7372.779−4.7554.0851.0051.967ATOM2753NTHRB7473.054−12.5058.8691.0040.787ATOM2754CATHRB7473.184−13.8709.3381.0038.766ATOM2755CTHRB7471.806−14.5649.3731.0036.026ATOM2756OTHRB7471.381−15.07410.3951.0035.748ATOM2757CBTHRB7473.825−13.94910.7261.0039.816ATOM2758OG1THRB7472.965−13.30411.6861.0041.928ATOM2759CG2THRB7475.176−13.23110.8721.0039.686ATOM2760NLEUB7571.163−14.6488.2411.0038.127ATOM2761CALEUB7569.795−15.1488.1401.0038.956ATOM2762CLEUB7569.657−16.5748.6441.0039.456ATOM2763OLEUB7568.791−16.8439.4781.0037.248ATOM2764CBLEUB7569.269−15.0246.6931.0041.956ATOM2765CGLEUB7567.785−15.3556.5051.0042.426ATOM2766CD1LEUB7566.907−14.5277.4531.0043.766ATOM2767CD2LEUB7567.332−15.1465.0701.0042.416ATOM2768NGLNB7670.525−17.5098.1871.0039.287ATOM2769CAGLNB7670.400−18.8848.6671.0039.736ATOM2770CGLNB7670.476−18.96510.1811.0036.546ATOM2771OGLNB7669.671−19.70010.7591.0035.738ATOM2772CBGLNB7671.477−19.8728.1501.0042.756ATOM2773CGGLNB7671.375−21.2098.8971.0045.196ATOM2774CDGLNB7672.464−22.2278.6831.0048.006ATOM2775OE1GLNB7672.386−23.3559.2361.0051.208ATOM2776NE2GLNB7673.482−21.8967.9211.0046.677ATOM2777NGLUB7771.442−18.31710.8081.0033.907ATOM2778CAGLUB7771.585−18.35612.2591.0033.256ATOM2779CGLUB7770.408−17.70813.0131.0032.486ATOM2780OGLUB7769.960−18.17014.0721.0031.468ATOM2781CBGLUB7772.885−17.63612.6271.0033.796ATOM2782NASPB7869.915−16.62512.3881.0032.557ATOM2783CAASPB7868.738−15.93712.9731.0030.246ATOM2784CASPB7867.576−16.96412.9931.0028.556ATOM2785OASPB7866.981−17.17414.0321.0029.328ATOM2786CBASPB7868.337−14.69712.2091.0031.086ATOM2787CGASPB7869.331−13.55112.1951.0034.646ATOM2788OD1ASPB7870.144−13.49413.1511.0037.808ATOM2789OD2ASPB7869.328−12.74411.2281.0036.828ATOM2790NCYSB7967.355−17.54311.8251.0030.197ATOM2791CACYSB7966.231−18.50011.6251.0033.576ATOM2792CCYSB7966.327−19.72012.4951.0035.516ATOM2793OCYSB7965.350−20.13613.1491.0034.668ATOM2794CBCYSB7966.184−18.79210.1321.0033.806ATOM2795SGCYSB7965.381−17.4569.1901.0037.9216ATOM2796NGLUB8067.543−20.28112.7071.0036.687ATOM2797CAGLUB8067.692−21.34713.6911.0035.976ATOM2798CGLUB8067.370−20.88315.0881.0033.686ATOM2799OGLUB8066.764−21.62515.8831.0034.888ATOM2800CBGLUB8069.130−21.90613.6601.0036.666ATOM2801NLYSB8167.668−19.63815.5201.0034.027ATOM2802CALYSB8167.277−19.25316.8751.0031.366ATOM2803CLYSB8165.756−19.04717.0171.0030.386ATOM2804OLYSB8165.183−19.32618.0681.0029.648ATOM2805CBLYSB8167.967−17.96517.3141.0035.266ATOM2806CGLYSB8169.451−18.11417.5661.0037.306ATOM2807CDLYSB8170.118−16.74417.7301.0039.146ATOM2808CELYSB8171.635−17.01117.7821.0041.266ATOM2809NZLYSB8172.310−15.73318.1421.0043.007ATOM2810NLEUB8265.158−18.49515.9651.0030.347ATOM2811CALEUB8263.700−18.24816.0191.0030.066ATOM2812CLEUB8262.914−19.54016.0281.0032.536ATOM2813OLEUB8261.880−19.69516.6941.0032.698ATOM2814CBLEUB8263.335−17.32814.8451.0030.486ATOM2815CGLEUB8263.981−15.92414.9361.0028.696ATOM2816CD1LEUB8263.820−15.22213.6031.0025.146ATOM2817CD2LEUB8263.412−15.10516.1031.0028.776ATOM2818NASNB8363.438−20.54915.3231.0033.227ATOM2819CAASNB8362.748−21.84915.2821.0036.286ATOM2820CASNB8362.747−22.50716.6481.0036.286ATOM2821OASNB8361.735−23.04317.1391.0035.498ATOM2822CBASNB8363.419−22.65614.1811.0039.056ATOM2823CGASNB8362.717−23.98313.9431.0042.416ATOM2824OD1ASNB8363.382−25.00014.1941.0045.428ATOM2825ND2ASNB8361.474−23.96213.5331.0041.687ATOM2826NLYSB8463.820−22.35117.4371.0037.377ATOM2827CALYSB8463.850−22.92718.7801.0039.896ATOM2828CLYSB8462.942−22.20019.7471.0040.116ATOM2829OLYSB8462.533−22.69320.8011.0040.808ATOM2830CBLYSB8465.305−22.93219.2911.0039.816ATOM2831NARGB8562.590−20.94219.4251.0040.097ATOM2832CAARGB8561.718−20.12520.2351.0039.636ATOM2833CARGB8560.260−20.30519.8121.0040.596ATOM2834OARGB8559.373−19.64720.3341.0042.548ATOM2835CBARGB8562.093−18.64720.1341.0040.486ATOM2836CGARGB8562.052−17.97221.5101.0041.386ATOM2837CDARGB8563.336−18.31722.2531.0042.996ATOM2838NEARGB8563.380−17.72423.5881.0042.497ATOM2839CZARGB8564.475−17.76424.3421.0043.476ATOM2840NH1ARGB8564.483−17.23325.5531.0042.447ATOM2841NH2ARGB8565.570−18.36123.8721.0044.837ATOM2842NLYSB8660.041−21.15118.8271.0039.067ATOM2843CALYSB8658.702−21.49218.3481.0038.486ATOM2844CLYSB8657.996−20.29617.7121.0036.356ATOM2845OLYSB8656.785−20.12717.8081.0034.818ATOM2846CBLYSB8657.903−22.08719.5111.0039.686ATOM2847NVALB8758.751−19.51516.9531.0033.227ATOM2848CAVALB8758.133−18.41616.2041.0029.426ATOM2849CVALB8757.340−18.98615.0511.0030.116ATOM2850OVALB8757.704−19.95914.3591.0029.338ATOM2851CBVALB8759.267−17.50815.7321.0027.196ATOM2852CG1VALB8758.859−16.63714.5811.0028.116ATOM2853CG2VALB8759.756−16.64416.9091.0028.456ATOM2854NASPB8856.179−18.40814.7401.0027.327ATOM2855CAASPB8855.356−18.96313.6671.0026.786ATOM2856CASPB8855.780−18.58912.2851.0026.806ATOM2857OASPB8855.687−19.41511.3421.0026.448ATOM2858CBASPB8853.895−18.48813.8891.0029.046ATOM2859CGASPB8853.482−18.85615.2981.0030.716ATOM2860OD1ASPB8852.991−20.02015.4271.0032.608ATOM2861OD2ASPB8853.717−18.14716.3231.0030.598ATOM2862NLEUB8956.204−17.35612.0621.0023.497ATOM2863CALEUB8956.498−16.85410.7561.0023.516ATOM2864CLEUB8957.676−15.88010.7291.0023.916ATOM2865OLEUB8957.609−14.97511.5521.0024.588ATOM2866CBLEUB8955.236−16.10110.2921.0026.126ATOM2867CGLEUB8955.179−15.8458.8231.0029.476ATOM2868CD1LEUB8953.725−15.7838.3331.0031.306ATOM2869CD2LEUB8955.883−14.5428.4941.0032.846ATOM2870NVALB9058.629−15.9719.8421.0023.437ATOM2871CAVALB9059.716−15.0069.7141.0023.356ATOM2872CVALB9059.553−14.3158.4131.0024.666ATOM2873OVALB9059.386−14.9057.3241.0024.988ATOM2874CBVALB9061.116−15.7229.8621.0023.846ATOM2875CG1VALB9062.212−14.7019.6401.0026.416ATOM2876CG2VALB9061.195−16.37911.2171.0023.756ATOM2877NPHEB9159.462−12.9728.3511.0023.007ATOM2878CAPHEB9159.363−12.2407.1471.0021.826ATOM2879CPHEB9160.754−11.6936.7871.0024.306ATOM2880OPHEB9161.258−10.8927.5781.0025.558ATOM2881CBPHEB9158.346−11.0737.2071.0020.446ATOM2882CGPHEB9158.180−10.2755.9691.0022.856ATOM2883CD1PHEB9158.030−10.7794.6761.0021.266ATOM2884CD2PHEB9158.164−8.8486.1011.0022.686ATOM2885CE1PHEB9157.900−9.9763.5711.0022.136ATOM2886CE2PHEB9158.006−8.0554.9901.0021.706ATOM2887CZPHEB9157.852−8.5873.7031.0023.176ATOM2888NALAB9261.345−12.1645.6951.0024.627ATOM2889CAALAB9262.738−11.6595.3751.0023.616ATOM2890CALAB9262.815−11.2163.9751.0025.996ATOM2891OALAB9263.216−12.0523.1231.0027.848ATOM2892CBALAB9263.656−12.8115.7431.0025.776ATOM2893NPROB9362.300−10.0883.5181.0025.217ATOM2894CAPROB9362.258−9.6552.1701.0026.286ATOM2895CPROB9363.583−9.1891.6171.0025.566ATOM2896OPROB9364.455−8.7612.3811.0027.958ATOM2897CBPROB9361.283−8.4712.2381.0026.936ATOM2898CGPROB9361.547−7.8883.5861.0026.116ATOM2899CDPROB9361.769−9.0604.5161.0024.386ATOM2900NSERB9463.668−9.1140.2921.0028.867ATOM2901CASERB9464.891−8.524−0.3091.0030.216ATOM2902CSERB9464.735−7.010−0.3051.0031.636ATOM2903OSERB9463.635−6.521−0.1001.0027.098ATOM2904CBSERB9465.138−8.951−1.7191.0028.526ATOM2905OGSERB9464.254−8.353−2.6731.0029.838ATOM2906NVALB9565.802−6.264−0.6281.0032.497ATOM2907CAVALB9565.724−4.840−0.7231.0031.556ATOM2908CVALB9564.919−4.487−1.9381.0031.756ATOM2909OVALB9564.138−3.540−1.8831.0031.418ATOM2910CBVALB9567.144−4.172−0.7801.0032.746ATOM2911CG1VALB9567.050−2.736−1.2211.0034.176ATOM2912CG2VALB9567.813−4.2580.5701.0033.436ATOM2913NLYSB9665.004−5.262−3.0231.0031.267ATOM2914CALYSB9664.226−5.022−4.2121.0031.626ATOM2915CLYSB9662.744−5.267−3.8891.0029.226ATOM2916OLYSB9661.905−4.611−4.4871.0032.488ATOM2917CBLYSB9664.685−5.913−5.3801.0032.356ATOM2918NGLUB9762.464−6.172−2.9881.0030.277ATOM2919CAGLUB9761.056−6.463−2.6671.0031.036ATOM2920CGLUB9760.375−5.301−1.9361.0030.116ATOM2921OGLUB9759.235−4.950−2.2111.0031.048ATOM2922CBGLUB9761.000−7.749−1.8501.0032.496ATOM2923CGGLUB9759.570−8.220−1.6231.0033.546ATOM2924CDGLUB9758.875−8.792−2.8441.0035.266ATOM2925OE1GLUB9759.540−9.132−3.8671.0034.078ATOM2926OE2GLUB9757.632−8.980−2.8411.0032.878ATOM2927NILEB9861.084−4.723−0.9991.0028.927ATOM2928CAILEB9860.582−3.564−0.2351.0028.986ATOM2929CILEB9860.727−2.241−0.9551.0030.406ATOM2930OILEB9859.849−1.353−0.9641.0025.838ATOM2931CBILEB9861.320−3.5441.1231.0026.406ATOM2932CG1ILEB9860.992−4.7531.9851.0030.786ATOM2933CG2ILEB9860.988−2.2411.8651.0026.026ATOM2934CD1ILEB9859.551−5.1372.1821.0030.676ATOM2935NTYRB9961.889−2.036−1.6381.0031.007ATOM2936CATYRB9962.170−0.808−2.3561.0032.526ATOM2937CTYRB9962.505−1.034−3.8121.0034.546ATOM2938OTYRB9963.655−0.817−4.2551.0035.458ATOM2939CBTYRB9963.366−0.108−1.6611.0031.166ATOM2940CGTYRB9963.1790.250−0.2131.0028.256ATOM2941CD1TYRB9963.952−0.2430.8251.0028.016ATOM2942CD2TYRB9962.2021.1930.1171.0028.986ATOM2943CE1TYRB9963.7540.1592.1351.0027.926ATOM2944CE2TYRB9962.0061.6091.4271.0028.866ATOM2945CZTYRB9962.7741.0732.4461.0027.906ATOM2946OHTYRB9962.5761.4993.7561.0027.848ATOM2947NPROB10061.555−1.416−4.6301.0035.557ATOM2948CAPROB10061.774−1.742−6.0331.0037.216ATOM2949CPROB10062.327−0.598−6.8431.0038.726ATOM2950OPROB10063.107−0.784−7.7871.0039.398ATOM2951CBPROB10060.417−2.189−6.5661.0037.996ATOM2952CGPROB10059.412−1.828−5.5431.0035.506ATOM2953CDPROB10060.151−1.710−4.2561.0035.066ATOM2954NASNB10161.9210.620−6.4871.0038.147ATOM2955CAASNB10162.3911.803−7.1921.0038.056ATOM2956CASNB10163.4592.537−6.3851.0036.996ATOM2957OASNB10163.6763.726−6.6531.0039.298ATOM2958CBASNB10161.2022.723−7.4511.0039.896ATOM2959CGASNB10160.0071.987−8.0131.0041.776ATOM2960OD1ASNB10158.9301.884−7.4251.0042.168ATOM2961ND2ASNB10160.2291.436−9.1971.0042.547ATOM2962NGLYB10264.0281.920−5.3761.0034.247ATOM2963CAGLYB10264.9562.603−4.4801.0033.966ATOM2964CGLYB10264.3293.353−3.3241.0034.736ATOM2965OGLYB10263.0913.507−3.1901.0033.288ATOM2966NTHRB10365.1533.914−2.4301.0032.527ATOM2967CATHRB10364.5914.613−1.2791.0032.046ATOM2968CTHRB10364.3516.098−1.4721.0033.646ATOM2969OTHRB10363.4266.615−0.8001.0032.638ATOM2970CBTHRB10365.5444.405−0.1001.0034.276ATOM2971OG1THRB10366.8084.981−0.4891.0034.818ATOM2972CG2THRB10365.7622.9480.2251.0034.116ATOM2973NGLUB10465.0636.775−2.3751.0031.007ATOM2974CAGLUB10464.9198.220−2.4521.0034.386ATOM2975CGLUB10463.5538.693−2.9151.0035.056ATOM2976OGLUB10463.2059.837−2.5671.0036.538ATOM2977CBGLUB10466.0128.810−3.3941.0037.666ATOM2978NTHRB10562.8837.955−3.7981.0032.507ATOM2979CATHRB10561.5728.395−4.2641.0033.066ATOM2980CTHRB10560.4097.607−3.6331.0030.676ATOM2981OTHRB10559.2557.825−4.0251.0030.328ATOM2982CBTHRB10561.4698.256−5.7801.0034.966ATOM2983OG1THRB10561.7026.883−6.1071.0035.888ATOM2984CG2THRB10562.4989.147−6.4931.0037.416ATOM2985NHISB10660.7056.829−2.6101.0028.387ATOM2986CAHISB10659.6866.055−1.8971.0026.956ATOM2987CHISB10658.9436.945−0.9161.0027.216ATOM2988OHISB10659.5587.820−0.2861.0025.408ATOM2989CBHISB10660.2994.906−1.1291.0026.766ATOM2990CGHISB10659.3973.804−0.6191.0026.506ATOM2991ND1HISB10658.8223.9080.6321.0026.307ATOM2992CD2HISB10659.0172.642−1.2141.0026.996ATOM2993CE1HISB10658.1392.7300.8071.0026.316ATOM2994NE2HISB10658.2091.992−0.2761.0027.127ATOM2995NTHRB10757.6216.749−0.8151.0024.607ATOM2996CATHRB10756.8527.5170.1771.0022.486ATOM2997CTHRB10757.5107.4281.5281.0023.266ATOM2998OTHRB10758.1006.3781.8121.0024.718ATOM2999CBTHRB10755.4256.9330.2291.0022.116ATOM3000OG1THRB10754.8467.149−1.0521.0021.948ATOM3001CG2THRB10754.6037.7131.2421.0024.086ATOM3002NTYRB10857.4418.4702.3561.0021.207ATOM3003CATYRB10858.0378.2983.6771.0022.806ATOM3004CTYRB10857.1708.8704.7991.0023.196ATOM3005OTYRB10856.2579.7114.5641.0020.678ATOM3006CBTYRB10859.5008.8613.7521.0026.296ATOM3007CGTYRB10859.58110.3673.5861.0027.436ATOM3008CD1TYRB10859.35011.2434.6411.0030.646ATOM3009CD2TYRB10859.79510.9142.3311.0031.956ATOM3010CE1TYRB10859.35212.6174.4781.0031.916ATOM3011CE2TYRB10859.82112.2722.1591.0034.146ATOM3012CZTYRB10859.60913.1303.2351.0034.426ATOM3013OHTYRB10859.63414.4973.0141.0036.778ATOM3014NVALB10957.4548.4196.0311.0021.497ATOM3015CAVALB10956.7348.8097.2241.0021.556ATOM3016CVALB10957.7079.5528.1491.0023.456ATOM3017OVALB10958.7128.9188.4471.0022.218ATOM3018CBVALB10956.1257.6248.0091.0020.746ATOM3019CG1VALB10955.3518.0749.2161.0022.406ATOM3020CG2VALB10955.2486.8297.0061.0021.596ATOM3021NASPB11057.37610.7508.5961.0022.017ATOM3022CAASPB11058.34311.4659.4781.0024.436ATOM3023CASPB11057.63211.95210.7111.0023.596ATOM3024OASPB11056.50412.45810.6721.0021.448ATOM3025CBASPB11058.99112.6488.7591.0027.766ATOM3026CGASPB11060.46112.7519.2391.0036.196ATOM3027OD1ASPB11061.05612.01310.0771.0037.598ATOM3028OD2ASPB11061.17313.5858.6451.0039.388ATOM3029NVALB11158.25711.79511.8921.0023.567ATOM3030CAVALB11157.66912.17513.1481.0022.236ATOM3031CVALB11158.39713.44413.6361.0026.136ATOM3032OVALB11159.55513.32213.9871.0027.278ATOM3033CBVALB11157.82211.10014.2161.0023.736ATOM3034CG1VALB11157.21311.44015.5741.0023.646ATOM3035CG2VALB11157.1439.75913.8581.0024.276ATOM3036NPROB11257.80114.61913.5641.0024.707ATOM3037CAPROB11258.54215.82013.9391.0024.126ATOM3038CPROB11259.04815.82315.3551.0025.446ATOM3039OPROB11258.45715.30216.2811.0025.948ATOM3040CBPROB11257.51716.95013.7191.0026.496ATOM3041CGPROB11256.47116.41112.7761.0025.856ATOM3042CDPROB11256.44914.91213.0051.0025.316ATOM3043NGLYB11360.18016.51715.5801.0027.497ATOM3044CAGLYB11360.64816.70916.9781.0027.166ATOM3045CGLYB11361.46615.49017.4041.0029.146ATOM3046OGLYB11362.69015.58817.3831.0029.518ATOM3047NLEUB11460.78514.35517.6381.0027.787ATOM3048CALEUB11461.51213.14118.0191.0028.346ATOM3049CLEUB11462.54512.68517.0191.0029.386ATOM3050OLEUB11463.61112.12217.3621.0028.088ATOM3051CBLEUB11460.49312.00618.2791.0026.746ATOM3052CGLEUB11459.53912.25019.4241.0028.286ATOM3053CD1LEUB11458.56511.08819.5941.0026.026ATOM3054CD2LEUB11460.29512.47620.7421.0028.906ATOM3055NSERB11562.35512.92115.7381.0028.557ATOM3056CASERB11563.26212.44614.7101.0028.226ATOM3057CSERB11564.54013.28414.6111.0030.736ATOM3058OSERB11565.51512.77814.0481.0029.828ATOM3059CBSERB11562.55612.43313.3591.0028.876ATOM3060OGSERB11562.18813.72812.8781.0031.158ATOM3061NTHRB11664.48014.50115.1681.0030.457ATOM3062CATHRB11665.62515.38314.9341.0032.386ATOM3063CTHRB11666.34915.75516.2261.0034.296ATOM3064OTHRB11667.34616.44716.0851.0038.918ATOM3065CBTHRB11665.21316.70014.2321.0032.706ATOM3066OG1THRB11664.06217.20014.9211.0032.188ATOM3067CG2THRB11664.86816.50912.7761.0033.856ATOM3068NMETB11765.88215.31517.3641.0034.187ATOM3069CAMETB11766.55615.57718.6251.0035.316ATOM3070CMETB11767.52014.45418.9901.0037.276ATOM3071OMETB11767.41913.32918.5061.0035.458ATOM3072CBMETB11765.55515.71619.7581.0036.446ATOM3073CGMETB11764.82514.43220.1491.0034.646ATOM3074SDMETB11763.38514.72021.1381.0035.6816ATOM3075CEMETB11764.11315.44122.6281.0035.246ATOM3076NLEUB11868.43214.76719.9431.0036.087ATOM3077CALEUB11869.38413.77620.4441.0035.326ATOM3078CLEUB11870.14113.06019.3701.0036.496ATOM3079OLEUB11870.76913.67218.4901.0038.038ATOM3080CBLEUB11868.60212.78021.3261.0034.526ATOM3081CGLEUB11867.95513.40122.5501.0034.536ATOM3082CD1LEUB11867.12512.42223.3361.0033.906ATOM3083CD2LEUB11869.05413.98723.4921.0036.096ATOM3084NGLUB11970.06111.71919.3021.0039.197ATOM3085CAGLUB11970.74810.96918.2521.0039.906ATOM3086CGLUB11970.34511.39116.8611.0039.966ATOM3087OGLUB11971.14411.31915.9301.0039.748ATOM3088CBGLUB11970.4399.47718.4471.0042.376ATOM3089CGGLUB11971.0948.56017.4331.0046.286ATOM3090CDGLUB11970.9817.08017.7771.0047.626ATOM3091OE1GLUB11970.3376.73318.8051.0048.658ATOM3092OE2GLUB11971.5616.30216.9701.0049.178ATOM3093NGLYB12069.10211.89216.6681.0038.757ATOM3094CAGLYB12068.66812.25815.3181.0039.656ATOM3095CGLYB12069.31813.52414.8071.0041.256ATOM3096OGLYB12069.42513.75513.6021.0039.838ATOM3097NALAB12169.78514.35415.7711.0042.587ATOM3098CAALAB12170.41015.62315.4041.0044.156ATOM3099CALAB12171.64715.42114.5521.0044.516ATOM3100OALAB12171.83616.16213.5871.0046.308ATOM3101CBALAB12170.75516.39616.6711.0044.126ATOM3102NSERB12272.46414.42814.8391.0046.517ATOM3103CASERB12273.66314.17914.0401.0048.956ATOM3104CSERB12273.44213.16612.9321.0049.986ATOM3105OSERB12274.35112.91212.1251.0049.748ATOM3106CBSERB12274.79013.67514.9431.0049.526ATOM3107OGSERB12274.24812.75815.8791.0051.888ATOM3108NARGB12372.22212.59112.8541.0048.327ATOM3109CAARGB12371.94711.58611.8261.0046.676ATOM3110CARGB12370.69411.91911.0181.0046.856ATOM3111OARGB12369.64411.27411.1551.0045.468ATOM3112CBARGB12371.78910.20212.4671.0046.376ATOM3113CGARGB12372.8389.77613.4701.0046.426ATOM3114CDARGB12372.7738.31613.8711.0046.506ATOM3115NEARGB12372.9267.46512.6861.0047.127ATOM3116CZARGB12372.7096.15112.7221.0048.236ATOM3117NH1ARGB12372.3435.59413.8701.0048.087ATOM3118NH2ARGB12372.8475.46011.6001.0048.837ATOM3119NPROB12470.81412.88810.1251.0046.757ATOM3120CAPROB12469.72413.3079.2721.0045.096ATOM3121CPROB12469.15912.1308.5011.0043.726ATOM3122OPROB12469.90711.3327.9191.0042.428ATOM3123CBPROB12470.28714.3688.3441.0046.936ATOM3124CGPROB12471.77114.2788.4901.0047.376ATOM3125CDPROB12472.02313.7159.8611.0046.926ATOM3126NGLYB12567.82812.0078.5371.0041.207ATOM3127CAGLYB12567.23010.9007.7741.0039.296ATOM3128CGLYB12567.1359.5778.5101.0037.206ATOM3129OGLYB12566.4208.6997.9891.0036.118ATOM3130NHISB12667.8379.3689.6011.0034.737ATOM3131CAHISB12667.8498.10210.3081.0033.506ATOM3132CHISB12666.4937.70810.8771.0032.206ATOM3133OHISB12665.9826.61110.5311.0031.898ATOM3134CBHISB12668.8948.13611.4421.0032.396ATOM3135CGHISB12668.7676.90712.2851.0030.026ATOM3136ND1HISB12669.1425.66911.7641.0032.167ATOM3137CD2HISB12668.3156.67913.5241.0028.996ATOM3138CE1HISB12668.9284.73912.6701.0030.296ATOM3139NE2HISB12668.4115.32313.7261.0031.287ATOM3140NPHEB12765.8748.56711.6801.0028.237ATOM3141CAPHEB12764.5998.19912.2871.0027.726ATOM3142CPHEB12763.4958.23411.2131.0026.356ATOM3143OPHEB12762.5997.39311.3861.0026.758ATOM3144CBPHEB12764.2689.03413.5281.0027.256ATOM3145CGPHEB12765.1098.55014.6981.0028.046ATOM3146CD1PHEB12766.0349.47215.2391.0027.726ATOM3147CD2PHEB12765.1277.27815.2031.0026.786ATOM3148CE1PHEB12766.8389.03516.2911.0026.756ATOM3149CE2PHEB12765.9196.85816.2311.0029.316ATOM3150CZPHEB12766.8447.75516.7711.0026.946ATOM3151NARGB12863.6529.01510.1401.0026.257ATOM3152CAARGB12862.6658.9409.0541.0026.316ATOM3153CARGB12862.6417.5298.4741.0027.016ATOM3154OARGB12861.6076.8968.1761.0027.708ATOM3155CBARGB12862.9959.9507.9861.0029.816ATOM3156CGARGB12862.1749.8656.6941.0028.976ATOM3157CDARGB12862.61410.9595.7131.0031.506ATOM3158NEARGB12862.19912.2496.3071.0036.127ATOM3159CZARGB12862.35913.4225.6851.0036.946ATOM3160NH1ARGB12862.91713.4374.4741.0036.927ATOM3161NH2ARGB12861.95614.5536.2371.0036.807ATOM3162NGLYB12963.8236.9428.3161.0025.537ATOM3163CAGLYB12963.9595.5797.8031.0025.396ATOM3164CGLYB12963.2964.5878.7441.0024.866ATOM3165OGLYB12962.6183.6548.2381.0024.058ATOM3166NVALB13063.3744.72310.0541.0023.367ATOM3167CAVALB13062.7523.84811.0241.0022.236ATOM3168CVALB13061.2083.97710.9441.0023.736ATOM3169OVALB13060.5282.93110.9101.0021.988ATOM3170CBVALB13063.1564.15312.4431.0024.216ATOM3171CG1VALB13062.5033.32513.5341.0024.516ATOM3172CG2VALB13064.7133.95312.5371.0024.126ATOM3173NSERB13160.6675.19911.0571.0021.647ATOM3174CASERB13159.2185.33611.0141.0021.186ATOM3175CSERB13158.7064.8649.6471.0021.426ATOM3176OSERB13157.6084.3049.6841.0022.718ATOM3177CBSERB13158.7906.78111.4061.0020.106ATOM3178OGSERB13159.5347.74410.6781.0022.338ATOM3179NTHRB13259.3765.0738.5381.0021.187ATOM3180CATHRB13258.8834.6007.2501.0022.976ATOM3181CTHRB13258.7953.0797.2241.0025.116ATOM3182OTHRB13257.7282.5146.8851.0019.958ATOM3183CBTHRB13259.7425.1396.1081.0023.706ATOM3184OG1THRB13259.7216.5906.1821.0021.148ATOM3185CG2THRB13259.2144.6284.7491.0021.106ATOM3186NILEB13359.8762.3747.5901.0023.477ATOM3187CAILEB13359.7920.8977.4441.0022.306ATOM3188CILEB13358.8680.3398.4991.0020.086ATOM3189OILEB13358.186−0.7028.2471.0020.828ATOM3190CBILEB13361.1630.2027.5031.0022.406ATOM3191CG1ILEB13361.076−1.2707.0561.0022.666ATOM3192CG2ILEB13361.6990.2528.9241.0022.726ATOM3193CD1ILEB13360.726−1.4655.5941.0024.766ATOM3194NVALB13458.7750.8879.7161.0019.447ATOM3195CAVALB13457.8740.27210.6781.0019.926ATOM3196CVALB13456.4250.50710.2281.0019.956ATOM3197OVALB13455.596−0.40810.3401.0018.768ATOM3198CBVALB13458.0870.78512.0931.0020.666ATOM3199CG1VALB13457.1010.28913.1271.0021.026ATOM3200CG2VALB13459.4720.31512.6281.0023.226ATOM3201NSERB13556.0981.6939.7011.0021.847ATOM3202CASERB13554.7381.8829.1971.0021.436ATOM3203CSERB13554.4480.8528.0881.0020.416ATOM3204OSERB13553.3350.3208.0541.0019.838ATOM3205CBSERB13554.4903.2628.5631.0025.056ATOM3206OGSERB13554.4964.1929.6371.0030.488ATOM3207NLYSB13655.4300.7067.1891.0018.767ATOM3208CALYSB13655.189−0.2676.0671.0020.346ATOM3209CLYSB13654.944−1.6596.6261.0019.066ATOM3210OLYSB13654.010−2.3716.1851.0018.198ATOM3211CBLYSB13656.351−0.2435.0521.0020.126ATOM3212CGLYSB13656.143−1.1433.8051.0020.786ATOM3213CDLYSB13657.014−0.6382.6641.0022.996ATOM3214CELYSB13656.995−1.5941.4781.0025.346ATOM3215NZLYSB13657.435−0.8970.2291.0025.627ATOM3216NLEUB13755.713−2.1207.6041.0017.807ATOM3217CALEUB13755.582−3.4278.2371.0019.986ATOM3218CLEUB13754.275−3.5528.9761.0019.206ATOM3219OLEUB13753.616−4.5738.8571.0018.568ATOM3220CBLEUB13756.745−3.6969.2201.0019.536ATOM3221CGLEUB13758.074−4.0098.5561.0022.606ATOM3222CD1LEUB13759.179−3.9909.6271.0018.946ATOM3223CD2LEUB13758.043−5.3607.8861.0020.426ATOM3224NPHEB13853.777−2.4699.5831.0016.817ATOM3225CAPHEB13852.487−2.53210.2001.0017.036ATOM3226CPHEB13851.342−2.6779.1631.0015.576ATOM3227OPHEB13850.365−3.3699.4341.0017.738ATOM3228CBPHEB13852.183−1.23710.9741.0017.436ATOM3229CGPHEB13852.989−1.11012.2771.0018.896ATOM3230CD1PHEB13852.9290.06912.9971.0018.996ATOM3231CD2PHEB13853.729−2.16412.7841.0019.886ATOM3232CE1PHEB13853.6040.22914.2001.0018.806ATOM3233CE2PHEB13854.411−2.03114.0061.0021.386ATOM3234CZPHEB13854.324−0.82914.7501.0019.096ATOM3235NASNB13951.457−2.0158.0331.0018.347ATOM3236CAASNB13950.419−2.1577.0321.0017.776ATOM3237CASNB13950.464−3.5116.3571.0018.276ATOM3238OASNB13949.403−4.0595.9751.0020.668ATOM3239CBASNB13950.565−1.0445.9741.0019.216ATOM3240CGASNB13950.2200.3356.5711.0023.726ATOM3241OD1ASNB13949.3040.4187.3591.0024.338ATOM3242ND2ASNB13950.9011.3446.0901.0025.577ATOM3243NLEUB14051.670−4.1266.2511.0017.437ATOM3244CALEUB14051.816−5.4355.6431.0019.776ATOM3245CLEUB14051.392−6.5316.5851.0021.886ATOM3246OLEUB14050.667−7.4656.1541.0022.038ATOM3247CBLEUB14053.291−5.6845.1981.0018.616ATOM3248CGLEUB14053.850−4.8494.0591.0020.206ATOM3249CD1LEUB14055.377−5.0003.9781.0021.396ATOM3250CD2LEUB14053.219−5.2722.7441.0021.816ATOM3251NVALB14151.714−6.5097.8761.0019.817ATOM3252CAVALB14151.423−7.5898.8131.0019.156ATOM3253CVALB14150.129−7.3849.5751.0018.236ATOM3254OVALB14149.508−8.3839.9421.0020.178ATOM3255CBVALB14152.613−7.7299.8111.0018.506ATOM3256CG1VALB14152.402−8.79010.8861.0019.996ATOM3257CG2VALB14153.895−8.0209.0031.0021.206ATOM3258NGLNB14249.697−6.1259.7661.0019.037ATOM3259CAGLNB14248.456−5.80310.4961.0018.676ATOM3260CGLNB14248.367−6.47211.8131.0018.446ATOM3261OGLNB14247.434−7.19312.1531.0018.668ATOM3262CBGLNB14247.254−6.2429.5851.0023.656ATOM3263CGGLNB14247.341−5.3708.3111.0027.776ATOM3264CDGLNB14246.179−5.7147.3951.0031.086ATOM3265OE1GLNB14245.039−5.3917.7451.0034.748ATOM3266NE2GLNB14246.447−6.3356.2811.0033.997ATOM3267NPROB14349.444−6.36312.6451.0019.667ATOM3268CAPROB14349.526−7.00313.9131.0021.326ATOM3269CPROB14348.579−6.37314.9391.0020.886ATOM3270OPROB14348.162−5.22214.7771.0023.538ATOM3271CBPROB14350.974−6.82914.3981.0019.636ATOM3272CGPROB14351.245−5.44513.8331.0020.106ATOM3273CDPROB14350.576−5.41912.4331.0020.216ATOM3274NASPB14448.242−7.12715.9641.0019.657ATOM3275CAASPB14447.481−6.57217.0691.0019.586ATOM3276CASPB14448.443−5.79817.9981.0020.966ATOM3277OASPB14448.078−4.86218.7011.0021.108ATOM3278CBASPB14446.769−7.64517.8571.0021.716ATOM3279CGASPB14445.715−8.33616.9771.0029.096ATOM3280OD1ASPB14446.026−9.41316.4191.0028.548ATOM3281OD2ASPB14444.670−7.65216.7631.0029.748ATOM3282NILEB14549.639−6.39518.1331.0019.567ATOM3283CAILEB14550.662−5.94819.1171.0020.946ATOM3284CILEB14552.010−5.88718.4461.0019.856ATOM3285OILEB14552.279−6.67617.4811.0019.528ATOM3286CBILEB14550.680−6.95820.2691.0021.716ATOM3287CG1ILEB14549.386−6.95421.1221.0024.706ATOM3288CG2ILEB14551.900−6.72921.1731.0026.936ATOM3289CD1ILEB14549.072−8.32821.6951.0028.806ATOM3290NALAB14652.910−4.97818.8071.0020.137ATOM3291CAALAB14654.247−4.93918.2211.0020.866ATOM3292CALAB14655.243−4.70319.3961.0023.496ATOM3293OALAB14654.897−3.87920.2341.0021.468ATOM3294CBALAB14654.442−3.86917.2061.0021.576ATOM3295NCYSB14756.282−5.52019.4701.0021.247ATOM3296CACYSB14757.227−5.41820.6341.0021.576ATOM3297CCYSB14758.514−4.83520.2321.0019.686ATOM3298OCYSB14759.148−5.08619.1891.0023.558ATOM3299CBCYSB14757.487−6.80321.1921.0025.976ATOM3300SGCYSB14756.049−7.64921.8111.0030.4116ATOM3301NPHEB14859.070−3.90421.1161.0021.367ATOM3302CAPHEB14860.268−3.19520.8231.0019.986ATOM3303CPHEB14861.134−3.12322.1461.0019.236ATOM3304OPHEB14860.479−3.14023.1481.0023.938ATOM3305CBPHEB14860.072−1.76020.3741.0022.316ATOM3306CGPHEB14859.349−1.63619.0561.0021.626ATOM3307CD1PHEB14857.968−1.67719.1101.0022.356ATOM3308CD2PHEB14860.045−1.54817.8911.0024.416ATOM3309CE1PHEB14857.226−1.66417.9181.0021.176ATOM3310CE2PHEB14859.307−1.42516.6741.0023.206ATOM3311CZPHEB14857.930−1.50916.7541.0019.106ATOM3312NGLYB14962.415−3.16822.0021.0022.907ATOM3313CAGLYB14963.243−3.17723.2351.0024.266ATOM3314CGLYB14963.315−1.78323.8841.0026.586ATOM3315OGLYB14963.397−0.77923.1991.0027.168ATOM3316NGLUB15063.380−1.75925.2121.0027.017ATOM3317CAGLUB15063.530−0.42525.8701.0029.686ATOM3318CGLUB15064.8940.20025.7371.0031.076ATOM3319OGLUB15065.0201.42525.9781.0030.508ATOM3320CBGLUB15063.214−0.53227.3681.0031.686ATOM3321CGGLUB15061.747−0.63227.6601.0034.096ATOM3322CDGLUB15061.359−0.74329.1111.0037.996ATOM3323OE1GLUB15062.205−0.93630.0011.0038.438ATOM3324OE2GLUB15060.143−0.64329.3501.0040.178ATOM3325NLYSB15165.951−0.54425.4011.0029.237ATOM3326CALYSB15167.2580.09325.2921.0031.416ATOM3327CLYSB15167.2731.22024.3001.0031.276ATOM3328OLYSB15167.9362.26024.4331.0027.218ATOM3329CBLYSB15168.320−0.92624.8781.0034.106ATOM3330CGLYSB15169.755−0.39724.9231.0037.666ATOM3331CDLYSB15170.640−1.47624.3171.0041.056ATOM3332CELYSB15172.080−1.43124.7651.0043.986ATOM3333NZLYSB15172.893−0.45223.9751.0044.597ATOM3334NASPB15266.5061.02723.1641.0028.397ATOM3335CAASPB15266.5182.03222.1101.0028.386ATOM3336CASPB15265.3322.93722.3741.0028.236ATOM3337OASPB15264.2102.80321.7831.0026.268ATOM3338CBASPB15266.4401.37520.7251.0028.616ATOM3339NPHEB15365.5163.70223.4671.0025.077ATOM3340CAPHEB15364.3734.47123.9741.0026.536ATOM3341CPHEB15363.8925.52022.9741.0021.616ATOM3342OPHEB15362.7085.83923.0241.0024.778ATOM3343CBPHEB15364.7305.11825.3301.0026.516ATOM3344CGPHEB15365.7796.16725.1901.0029.716ATOM3345CD1PHEB15365.4437.49324.9431.0029.966ATOM3346CD2PHEB15367.1325.85525.3981.0029.776ATOM3347CE1PHEB15366.4238.45424.8461.0031.186ATOM3348CE2PHEB15368.0996.82025.2561.0028.846ATOM3349CZPHEB15367.7638.13524.9971.0031.326ATOM3350NGLNB15464.7406.00222.1131.0023.017ATOM3351CAGLNB15464.3527.01221.1491.0024.586ATOM3352CGLNB15463.4436.35320.0751.0024.876ATOM3353OGLNB15462.4666.99719.7071.0023.878ATOM3354CBGLNB15465.5587.66420.5021.0026.016ATOM3355CGGLNB15465.1178.87719.7101.0028.346ATOM3356CDGLNB15466.1719.93419.4561.0030.516ATOM3357OE1GLNB15467.3429.74219.7661.0032.278ATOM3358NE2GLNB15465.74211.03018.8391.0028.707ATOM3359NGLNB15563.8415.18319.6191.0024.427ATOM3360CAGLNB15562.9444.43918.7141.0024.636ATOM3361CGLNB15561.6124.20419.3821.0022.706ATOM3362OGLNB15560.5774.28518.6521.0024.308ATOM3363CBGLNB15563.5493.09418.2681.0025.066ATOM3364CGGLNB15564.4503.20917.0291.0029.616ATOM3365CDGLNB15564.5061.85616.2851.0032.676ATOM3366OE1GLNB15565.3601.61015.4401.0037.928ATOM3367NE2GLNB15563.6100.95316.5991.0028.617ATOM3368NLEUB15661.5223.74820.6021.0020.207ATOM3369CALEUB15660.2883.40921.2731.0022.816ATOM3370CLEUB15659.3814.67121.2801.0025.016ATOM3371OLEUB15658.1924.59620.9611.0022.038ATOM3372CBLEUB15660.5492.88722.6511.0023.286ATOM3373CGLEUB15659.3932.42923.4971.0022.556ATOM3374CD1LEUB15658.4841.40322.7841.0024.606ATOM3375CD2LEUB15659.8951.81424.8121.0024.726ATOM3376NALAB15759.9715.79921.7451.0021.987ATOM3377CAALAB15759.1497.00621.6991.0023.166ATOM3378CALAB15758.6847.36620.3001.0021.846ATOM3379OALAB15757.5047.83620.2251.0022.958ATOM3380CBALAB15759.9538.23522.2161.0021.486ATOM3381NLEUB15859.5107.28619.2781.0020.557ATOM3382CALEUB15859.2097.60117.9021.0024.176ATOM3383CLEUB15858.0186.73717.4081.0024.356ATOM3384OLEUB15857.0637.34516.8961.0021.768ATOM3385CBLEUB15860.3877.34716.9591.0023.676ATOM3386CGLEUB15860.3327.84015.5111.0025.336ATOM3387CD1LEUB15860.9109.25415.3851.0025.046ATOM3388CD2LEUB15861.0786.85514.6331.0024.596ATOM3389NILEB15958.0855.45117.6831.0021.947ATOM3390CAILEB15956.9384.57817.2351.0022.186ATOM3391CILEB15955.6854.72718.0321.0024.016ATOM3392OILEB15954.5874.80417.4141.0021.798ATOM3393CBILEB15957.4363.10817.2631.0021.636ATOM3394CG1ILEB15958.6153.03616.3141.0021.106ATOM3395CG2ILEB15956.3052.11816.9061.0021.296ATOM3396CD1ILEB15958.2903.36114.8481.0027.176ATOM3397NARGB16055.7645.01619.3571.0021.207ATOM3398CAARGB16054.5635.30420.1131.0023.226ATOM3399CARGB16053.9116.62019.5791.0020.846ATOM3400OARGB16052.6886.60419.4821.0022.998ATOM3401CBARGB16054.7865.43821.6271.0022.646ATOM3402CGARGB16054.9754.03522.2661.0025.406ATOM3403CDARGB16055.3644.30323.7200.5028.996ATOM3404NEARGB16055.6273.14324.5400.5032.147ATOM3405CZARGB16054.8432.11624.8190.5032.066ATOM3406NH1ARGB16053.6091.99324.3610.5031.327ATOM3407NH2ARGB16055.2881.14325.6240.5032.407ATOM3408NLYSB16154.6997.61719.2571.0020.067ATOM3409CALYSB16154.1218.86618.7071.0019.896ATOM3410CLYSB16153.5028.57017.3311.0020.886ATOM3411OLYSB16152.4189.08517.0171.0020.388ATOM3412CBLYSB16155.1729.99818.6331.0021.426ATOM3413CGLYSB16154.47411.29018.1331.0023.566ATOM3414CDLYSB16155.34512.50818.1311.0027.886ATOM3415CELYSB16154.73613.69217.3361.0031.756ATOM3416NZLYSB16153.34913.89017.8791.0029.327ATOM3417NMETB16254.2447.87516.4651.0019.257ATOM3418CAMETB16253.7447.58615.1061.0020.256ATOM3419CMETB16252.4436.84915.1901.0020.776ATOM3420OMETB16251.4327.10014.4511.0020.508ATOM3421CBMETB16254.8646.79814.3781.0020.276ATOM3422CGMETB16254.4386.50412.9181.0020.306ATOM3423SDMETB16255.5755.20912.2311.0023.9916ATOM3424CEMETB16254.9763.75413.0661.0022.756ATOM3425NVALB16352.3315.85816.1101.0019.387ATOM3426CAVALB16351.1065.09516.2431.0020.126ATOM3427CVALB16349.9265.95516.6931.0022.036ATOM3428OVALB16348.8205.84116.1631.0019.788ATOM3429CBVALB16351.3103.92617.2121.0019.666ATOM3430CG1VALB16350.0443.26917.6721.0020.896ATOM3431CG2VALB16352.2532.95816.4551.0020.736ATOM3432NALAB16450.1276.77117.6881.0020.477ATOM3433CAALAB16449.0657.63418.1891.0021.696ATOM3434CALAB16448.6428.62417.1011.0020.506ATOM3435OALAB16447.4198.75016.8921.0023.258ATOM3436CBALAB16449.6048.35919.4181.0020.806ATOM3437NASPB16549.6129.23716.4401.0019.127ATOM3438CAASPB16549.19010.23315.4091.0018.466ATOM3439CASPB16548.5509.57714.2071.0022.826ATOM3440OASPB16547.59410.14513.6601.0022.608ATOM3441CBASPB16550.39210.99614.9431.0018.706ATOM3442CGASPB16551.01812.00915.9411.0018.806ATOM3443OD1ASPB16550.35412.30016.9161.0021.848ATOM3444OD2ASPB16552.11212.48615.6921.0021.568ATOM3445NMETB16649.1858.52613.6941.0019.287ATOM3446CAMETB16648.6607.95312.4111.0020.686ATOM3447CMETB16647.4367.08212.6041.0021.526ATOM3448OMETB16646.9356.60511.5771.0022.258ATOM3449CBMETB16649.8787.29211.7231.0017.156ATOM3450CGMETB16650.9058.34811.2811.0021.786ATOM3451SDMETB16650.2669.74310.3571.0021.4816ATOM3452CEMETB16649.3159.0488.9691.0022.586ATOM3453NGLYB16746.9476.74513.7921.0022.347ATOM3454CAGLYB16745.7255.98314.0011.0021.606ATOM3455CGLYB16745.8044.48013.8811.0021.236ATOM3456OGLYB16744.8033.78313.6771.0019.888ATOM3457NPHEB16847.0433.93913.9611.0021.117ATOM3458CAPHEB16847.1702.49413.9581.0020.426ATOM3459CPHEB16846.5531.82815.1931.0020.836ATOM3460OPHEB16846.8422.23316.3211.0022.538ATOM3461CBPHEB16848.6532.07913.9211.0021.516ATOM3462CGPHEB16849.4202.24412.6481.0021.266ATOM3463CD1PHEB16850.3053.31012.5351.0021.286ATOM3464CD2PHEB16849.3521.35111.6041.0021.166ATOM3465CE1PHEB16851.0953.48911.4091.0022.136ATOM3466CE2PHEB16850.0801.55010.4421.0024.106ATOM3467CZPHEB16850.9782.59210.3481.0020.596ATOM3468NASPB16945.7510.81214.9971.0022.557ATOM3469CAASPB16945.0890.08916.0541.0023.636ATOM3470CASPB16946.010−1.07216.5561.0023.146ATOM3471OASPB16945.637−2.21516.4931.0023.778ATOM3472CBASPB16943.773−0.49715.5941.0027.606ATOM3473CGASPB16942.879−1.03116.7111.0030.746ATOM3474OD1ASPB16943.197−0.78417.8921.0034.418ATOM3475OD2ASPB16941.884−1.68516.3421.0034.818ATOM3476NILEB17047.137−0.64317.0581.0020.487ATOM3477CAILEB17048.196−1.58417.4571.0019.436ATOM3478CILEB17048.725−1.23618.8341.0021.426ATOM3479OILEB17049.048−0.08319.0711.0022.918ATOM3480CBILEB17049.351−1.52616.4341.0019.136ATOM3481CG1ILEB17048.940−1.84914.9941.0021.066ATOM3482CG2ILEB17050.464−2.51916.8541.0020.006ATOM3483CD1ILEB17050.054−1.56813.9741.0023.106ATOM3484NGLUB17148.847−2.23319.7201.0020.517ATOM3485CAGLUB17149.415−1.96821.0501.0022.486ATOM3486CGLUB17150.925−1.99220.9611.0023.146ATOM3487OGLUB17151.470−3.02420.5181.0023.798ATOM3488CBGLUB17148.824−2.97422.0341.0024.296ATOM3489CGGLUB17149.506−2.86123.3911.0028.596ATOM3490CDGLUB17149.089−3.84324.4531.0033.666ATOM3491OE1GLUB17148.310−4.78224.2461.0034.218ATOM3492OE2GLUB17149.580−3.60825.6091.0037.138ATOM3493NILEB17251.637−0.95621.4101.0021.227ATOM3494CAILEB17253.093−0.96521.3491.0019.306ATOM3495CILEB17253.656−1.36222.7201.0024.296ATOM3496OILEB17253.145−0.84723.7301.0025.418ATOM3497CBILEB17253.6310.40120.8931.0020.796ATOM3498CG1ILEB17253.0860.80919.5091.0022.576ATOM3499CG2ILEB17255.1620.43520.8881.0022.056ATOM3500CD1ILEB17253.459−0.17518.3861.0021.956ATOM3501NVALB17354.392−2.47122.7521.0021.277ATOM3502CAVALB17354.895−3.03424.0241.0025.996ATOM3503CVALB17356.363−2.78524.1131.0025.586ATOM3504OVALB17357.087−3.25523.2401.0022.508ATOM3505CBVALB17354.583−4.55224.1231.0025.826ATOM3506CG1VALB17355.242−5.12225.4061.0026.856ATOM3507CG2VALB17353.094−4.77924.0961.0027.946ATOM3508NGLYB17456.820−2.08525.1891.0024.627ATOM3509CAGLYB17458.270−1.86225.3131.0023.536ATOM3510CGLYB17458.740−3.00226.2821.0023.916ATOM3511OGLYB17457.998−3.28827.2181.0026.788ATOM3512NVALB17559.801−3.64125.8491.0022.587ATOM3513CAVALB17560.234−4.78326.6761.0024.096ATOM3514CVALB17561.523−4.34127.4301.0023.906ATOM3515OVALB17562.502−4.01126.7621.0024.108ATOM3516CBVALB17560.476−6.01525.8531.0024.376ATOM3517CG1VALB17560.852−7.18026.7671.0028.336ATOM3518CG2VALB17559.219−6.35324.9841.0024.526ATOM3519NPROB17661.469−4.46428.7281.0028.587ATOM3520CAPROB17662.648−4.21129.5741.0032.476ATOM3521CPROB17663.888−4.97429.1801.0032.416ATOM3522OPROB17663.831−6.13528.7461.0028.928ATOM3523CBPROB17662.159−4.58830.9801.0033.036ATOM3524CGPROB17660.685−4.38030.9221.0034.156ATOM3525CDPROB17660.320−4.91629.5431.0028.096ATOM3526NILEB17765.121−4.41829.3531.0031.487ATOM3527CAILEB17766.307−5.07928.8651.0032.306ATOM3528CILEB17766.572−6.40729.6071.0030.076ATOM3529OILEB17766.054−6.69830.6861.0032.048ATOM3530CBILEB17767.641−4.29228.9031.0033.706ATOM3531CG1ILEB17768.066−3.94330.3311.0033.126ATOM3532CG2ILEB17767.518−3.03928.0301.0034.286ATOM3533CD1ILEB17769.430−3.24330.3491.0034.816ATOM3534NMETB17867.408−7.20428.9521.0032.087ATOM3535CAMETB17867.674−8.50329.5721.0035.376ATOM3536CMETB17868.620−8.29230.7721.0034.126ATOM3537OMETB17869.597−7.57330.6421.0031.988ATOM3538CBMETB17868.295−9.53228.6411.0040.276ATOM3539CGMETB17867.437−10.81928.6791.0044.216ATOM3540SDMETB17868.203−12.12427.7491.0051.8516ATOM3541CEMETB17869.561−11.31626.9161.0048.866ATOM3542NARGB17968.313−8.99431.8141.0035.697ATOM3543CAARGB17969.085−8.84733.0601.0036.436ATOM3544CARGB17969.292−10.18833.7151.0037.866ATOM3545OARGB17968.430−11.05433.6181.0038.238ATOM3546CBARGB17968.260−7.88733.8701.0036.626ATOM3547CGARGB17968.473−7.24835.1631.0038.406ATOM3548CDARGB17967.373−6.31135.5981.0034.706ATOM3549NEARGB17967.202−5.12234.8081.0031.827ATOM3550CZARGB17968.057−4.14934.5341.0032.716ATOM3551NH1ARGB17969.308−4.16734.9841.0030.997ATOM3552NH2ARGB17967.715−3.06733.8311.0033.257ATOM3553NALAB18070.363−10.33534.4771.0036.117ATOM3554CAALAB18070.602−11.56235.2351.0036.606ATOM3555CALAB18069.640−11.61436.4041.0036.376ATOM3556OALAB18068.929−10.68536.7431.0036.448ATOM3557CBALAB18072.048−11.54135.6891.0036.086ATOM3558NLYSB18169.621−12.77537.1021.0037.257ATOM3559CALYSB18168.797−12.90338.2921.0038.416ATOM3560CLYSB18169.223−11.94239.3951.0037.826ATOM3561OLYSB18168.366−11.48240.1581.0040.118ATOM3562CBLYSB18168.862−14.31738.8951.0039.546ATOM3563NASPB18270.495−11.58439.5031.0036.657ATOM3564CAASPB18270.935−10.66340.5481.0035.516ATOM3565CASPB18270.714−9.20640.0911.0035.066ATOM3566OASPB18271.004−8.30340.8681.0033.118ATOM3567CBASPB18272.392−10.86140.9811.0037.046ATOM3568CGASPB18273.414−10.66139.8901.0038.436ATOM3569OD1ASPB18273.047−10.26538.7531.0038.668ATOM3570OD2ASPB18274.624−10.93840.1161.0038.458ATOM3571NGLYB18370.283−8.99238.8401.0035.237ATOM3572CAGLYB18369.907−7.61838.4671.0032.816ATOM3573CGLYB18370.883−7.00337.4941.0033.616ATOM3574OGLYB18370.523−5.95636.9281.0033.068ATOM3575NLEUB18472.029−7.59237.2201.0031.997ATOM3576CALEUB18472.977−7.00436.2861.0032.296ATOM3577CLEUB18472.517−7.01134.8261.0033.466ATOM3578OLEUB18472.300−8.13034.3141.0032.168ATOM3579CBLEUB18474.325−7.73736.3701.0032.386ATOM3580CGLEUB18475.481−7.01935.6551.0032.346ATOM3581CD1LEUB18475.643−5.55936.1251.0034.616ATOM3582CD2LEUB18476.748−7.83835.8531.0034.576ATOM3583NALAB18572.466−5.81834.2041.0032.967ATOM3584CAALAB18572.099−5.82132.7801.0033.176ATOM3585CALAB18573.053−6.67031.9501.0035.696ATOM3586OALAB18574.281−6.51032.0571.0035.578ATOM3587CBALAB18572.076−4.36832.3161.0029.956ATOM1443NLEUB18672.752−7.82331.2031.0016.87ATOM1444CALEUB18673.699−8.67630.4761.0016.99ATOM1445CLEUB18674.354−7.79329.4061.0017.67ATOM1446OLEUB18673.662−7.05028.6661.0020.34ATOM1447CBLEUB18673.001−9.89029.8721.0016.87ATOM1448CGLEUB18672.315−10.84130.8511.0018.67ATOM1449CD1LEUB18671.803−12.06230.0971.0020.67ATOM1450CD2LEUB18673.289−11.25731.9361.0017.31ATOM1451NSERB18775.650−7.99129.2851.0018.83ATOM1452CASERB18776.407−7.17928.3271.0017.18ATOM1453CSERB18777.754−7.77128.0791.0017.64ATOM1454OSERB18778.405−8.30528.9871.0018.63ATOM1455CBSERB18776.597−5.76228.9331.0020.23ATOM1456OGSERB18777.485−4.98928.0931.0020.91ATOM1457NSERB18878.290−7.56426.8321.0017.55ATOM1458CASERB18879.706−7.91726.6491.0017.70ATOM1459CSERB18880.653−7.18227.5791.0017.74ATOM1460OSERB18881.764−7.64827.9441.0018.92ATOM1461CBSERB18880.127−7.59825.1961.0019.73ATOM1462OGSERB18879.893−6.20824.9151.0020.84ATOM1463NARGB18980.298−6.01228.0961.0018.16ATOM1464CAARGB18981.104−5.20528.9881.0019.85ATOM1465CARGB18981.386−5.90930.3111.0020.33ATOM1466OARGB18982.356−5.61230.9691.0021.91ATOM1467CBARGB18980.426−3.84829.2841.0020.55ATOM1468CGARGB18980.245−3.07527.9731.0022.89ATOM1469CDARGB18979.609−1.70728.2731.0023.21ATOM1470NEARGB18979.461−1.07326.9391.0025.97ATOM1471CZARGB18979.8800.15726.6831.0028.29ATOM1472NH1ARGB18980.3870.91527.6171.0026.60ATOM1473NH2ARGB18979.7140.62725.4291.0028.41ATOM1474NASNB19080.441−6.79030.7631.0019.42ATOM1475CAASNB19080.639−7.44232.0411.0019.64ATOM1476CASNB19081.891−8.27132.0591.0022.61ATOM1477OASNB19082.467−8.71733.0971.0023.27ATOM1478CBASNB19079.437−8.34732.3551.0019.54ATOM1479CGASNB19078.168−7.51832.4941.0021.41ATOM1480OD1ASNB19077.045−8.07732.3231.0021.40ATOM1481ND2ASNB19078.310−6.24432.8141.0019.16ATOM1497NGLYB19182.333−8.71230.7351.0027.44ATOM1498CAGLYB19183.554−9.51430.6321.0028.04ATOM1499CGLYB19184.823−8.79631.0351.0029.70ATOM1500OGLYB19185.815−9.48731.2661.0031.47ATOM1482NTYRB19284.825−7.50131.2281.0026.92ATOM1483CATYRB19286.032−6.78631.6291.0029.88ATOM1484CTYRB19286.054−6.58133.1251.0029.91ATOM1485OTYRB19287.053−5.99833.6011.0034.28ATOM1486CBTYRB19286.154−5.42430.9221.0030.32ATOM1487CGTYRB19286.340−5.68729.4381.0032.17ATOM1488CD1TYRB19285.211−5.94328.6671.0032.38ATOM1489CD2TYRB19287.596−5.76428.8421.0034.00ATOM1490CE1TYRB19285.313−6.23427.3371.0035.21ATOM1491CE2TYRB19287.703−6.05627.4861.0034.55ATOM1492CZTYRB19286.578−6.27626.7471.0036.66ATOM1493OHTYRB19286.631−6.57725.3951.0038.33ATOM1494NLEUB19385.033−7.02833.8651.0028.20ATOM1495CALEUB19385.075−6.90035.2991.0026.63ATOM1496CLEUB19385.870−7.99435.9861.0027.15ATOM1497OLEUB19385.690−9.15535.6141.0028.28ATOM1498CBLEUB19383.651−6.97935.8881.0026.20ATOM1499CGLEUB19382.648−5.97135.3391.0025.58ATOM1500CD1LEUB19381.223−6.37535.6491.0024.08ATOM1501CD2LEUB19382.909−4.56335.9101.0027.77ATOM1502NTHRB19486.596−7.70437.0901.0028.42ATOM1503CATHRB19487.177−8.81937.8381.0027.62ATOM1504CTHRB19486.087−9.56438.5851.0025.74ATOM1505OTHRB19484.983−8.99038.7121.0026.48ATOM1506CBTHRB19488.236−8.31338.8351.0029.34ATOM1507OG1THRB19487.611−7.35439.6931.0030.55ATOM1508CG2THRB19489.370−7.64738.0641.0032.65ATOM3620NALAB19586.095−11.39738.7391.0045.017ATOM3621CAALAB19585.137−12.05239.6191.0045.616ATOM3622CALAB19584.702−11.09540.7321.0046.906ATOM3623OALAB19583.510−11.09341.0821.0045.918ATOM3624CBALAB19585.717−13.33640.1961.0046.796ATOM3625NGLUB19685.603−10.28041.2781.0047.337ATOM3626CAGLUB19685.242−9.35042.3301.0048.346ATOM3627CGLUB19684.313−8.25241.8281.0046.996ATOM3628OGLUB19683.325−7.91242.4971.0047.728ATOM3629CBGLUB19686.459−8.63442.9591.0052.206ATOM3630CGGLUB19686.011−7.64644.0181.0056.196ATOM3631CDGLUB19686.989−6.63944.5431.0059.416ATOM3632OE1GLUB19688.104−6.47443.9931.0061.458ATOM3633OE2GLUB19686.639−5.96645.5551.0061.848ATOM3634NGLNB19784.641−7.66440.6871.0044.757ATOM3635CAGLNB19783.801−6.62440.0951.0043.466ATOM3636CGLNB19782.428−7.18839.7821.0042.726ATOM3637OGLNB19781.425−6.47839.9831.0041.978ATOM3638CBGLNB19784.430−6.01838.8321.0043.866ATOM3639CGGLNB19785.754−5.34639.2031.0046.246ATOM3640CDGLNB19786.485−4.70938.0471.0048.636ATOM3641OE1GLNB19786.387−5.14836.9021.0050.128ATOM3642NE2GLNB19787.247−3.65538.3971.0049.657ATOM3643NARGB19882.339−8.43639.3421.0040.117ATOM3644CAARGB19881.024−9.02339.0251.0040.656ATOM3645CARGB19880.231−9.13440.3211.0040.506ATOM3646OARGB19879.001−9.07040.2261.0040.268ATOM3647CBARGB19881.196−10.33138.2551.0038.756ATOM3648CGARGB19879.950−11.16937.9801.0040.236ATOM3649CDARGB19878.984−10.36037.1141.0038.566ATOM3650NEARGB19877.712−10.99936.8601.0040.337ATOM3651CZARGB19876.685−10.91337.7031.0038.736ATOM3652NH1ARGB19876.828−10.21238.8431.0037.387ATOM3653NH2ARGB19875.530−11.50637.3831.0039.117ATOM3654NLYSB19980.821−9.19841.5061.0040.187ATOM3655CALYSB19980.067−9.23742.7381.0041.846ATOM3656CLYSB19979.519−7.84343.0831.0039.146ATOM3657OLYSB19978.440−7.80643.6601.0039.858ATOM3658CBLYSB19980.852−9.70643.9691.0044.706ATOM3659CGLYSB19981.675−10.96343.7831.0048.436ATOM3660CDLYSB19982.186−11.54045.0871.0050.676ATOM3661CELYSB19982.837−10.55946.0371.0052.796ATOM3662NZLYSB19984.285−10.28645.7511.0055.367ATOM3663NILEB20080.245−6.79142.7541.0036.487ATOM3664CAILEB20079.815−5.42543.0131.0036.306ATOM3665CILEB20078.867−4.83641.9641.0034.096ATOM3666OILEB20077.970−4.04842.3001.0031.988ATOM3667CBILEB20081.036−4.47743.0521.0037.306ATOM3668CG1ILEB20081.938−4.83544.2611.0039.396ATOM3669CG2ILEB20080.668−2.99543.0871.0038.326ATOM3670CD1ILEB20083.228−4.02444.1711.0039.236ATOM3671NALAB20178.923−5.34340.7491.0031.897ATOM3672CAALAB20178.199−4.79039.6051.0030.336ATOM3673CALAB20176.683−4.73839.7571.0030.266ATOM3674OALAB20176.126−3.73639.2701.0028.198ATOM3675CBALAB20178.588−5.54938.3271.0031.336ATOM3676NPROB20275.978−5.63240.3951.0029.897ATOM3677CAPROB20274.538−5.48340.6181.0031.176ATOM3678CPROB20274.130−4.22041.3501.0030.896ATOM3679OPROB20272.942−3.84241.3561.0033.708ATOM3680CBPROB20274.171−6.71441.4221.0031.806ATOM3681CGPROB20275.203−7.72741.0411.0032.516ATOM3682CDPROB20276.485−6.92640.9351.0030.926ATOM3683NGLYB20375.003−3.52042.0791.0030.617ATOM3684CAGLYB20374.724−2.27442.7751.0029.716ATOM3685CGLYB20374.185−1.18041.8441.0029.146ATOM3686OGLYB20373.382−0.33342.2781.0027.398ATOM3687NLEUB20474.569−1.20840.5621.0026.297ATOM3688CALEUB20474.116−0.19339.6341.0027.876ATOM3689CLEUB20472.595−0.27939.4821.0026.506ATOM3690OLEUB20471.8780.73639.5321.0026.328ATOM3691CBLEUB20474.789−0.29438.2591.0028.456ATOM3692CGLEUB20474.3620.73137.2121.0029.876ATOM3693CD1LEUB20474.6002.16837.6971.0031.406ATOM3694CD2LEUB20475.0870.55935.8871.0032.446ATOM3695NTYRB20572.132−1.50939.2451.0026.817ATOM3696CATYRB20570.667−1.61939.0811.0028.266ATOM3697CTYRB20569.946−1.32240.3821.0028.286ATOM3698OTYRB20568.816−0.82940.3401.0027.878ATOM3699CBTYRB20570.328−2.99538.5241.0027.886ATOM3700CGTYRB20568.848−3.14438.2651.0030.236ATOM3701CD1TYRB20568.193−2.32337.3601.0030.416ATOM3702CD2TYRB20568.111−4.10638.9351.0032.306ATOM3703CE1TYRB20566.838−2.49337.1151.0031.176ATOM3704CE2TYRB20566.743−4.30438.6981.0032.166ATOM3705CZTYRB20566.134−3.48037.7841.0033.796ATOM3706OHTYRB20564.774−3.58737.5291.0036.698ATOM3707NLYSB20670.554−1.56741.5681.0027.797ATOM3708CALYSB20669.949−1.13742.8121.0028.486ATOM3709CLYSB20669.7940.37942.8491.0026.896ATOM3710OLYSB20668.7290.84743.2951.0026.068ATOM3711CBLYSB20670.814−1.65044.0051.0031.126ATOM3712CGLYSB20670.702−3.19144.0561.0035.126ATOM3713CDLYSB20671.439−3.80345.2351.0038.806ATOM3714CELYSB20671.267−5.32945.2301.0041.116ATOM3715NZLYSB20672.055−5.93946.3611.0044.457ATOM3716NVALB20770.7861.15142.4501.0024.107ATOM3717CAVALB20770.6982.62342.4371.0023.576ATOM3718CVALB20769.6923.07541.3531.0025.006ATOM3719OVALB20768.7853.85441.7091.0025.308ATOM3720CBVALB20772.0753.26342.2731.0025.806ATOM3721CG1VALB20771.9984.76542.0881.0024.616ATOM3722CG2VALB20772.9412.90043.5071.0026.076ATOM3723NLEUB20869.6792.45540.2001.0025.377ATOM3724CALEUB20868.6402.78239.1851.0025.106ATOM3725CLEUB20867.2432.55339.6941.0024.926ATOM3726OLEUB20866.2803.33839.4681.0025.428ATOM3727CBLEUB20868.9891.91037.9851.0026.666ATOM3728CGLEUB20868.2612.07936.6611.0030.346ATOM3729CD1LEUB20868.3893.52536.1631.0032.046ATOM3730CD2LEUB20868.7931.08435.6461.0031.706ATOM3731NSERB20967.0191.41640.3551.0026.227ATOM3732CASERB20965.7261.03540.9071.0029.646ATOM3733CSERB20965.2932.02541.9881.0030.286ATOM3734OSERB20964.1072.38042.0551.0030.208ATOM3735CBSERB20965.710−0.38641.4801.0030.006ATOM3736OGSERB20965.923−1.31240.4251.0032.798ATOM3737NSERB21066.2622.52642.7721.0029.877ATOM3738CASERB21065.9383.53343.7641.0030.736ATOM3739CSERB21065.4694.83943.1411.0028.636ATOM3740OSERB21064.5515.48143.6941.0030.028ATOM3741CBSERB21067.1713.83744.6521.0033.656ATOM3742OGSERB21066.8474.96545.4511.0038.888ATOM3743NILEB21166.1155.25942.0671.0026.677ATOM3744CAILEB21165.7276.46241.3371.0026.976ATOM3745CILEB21164.2836.27840.8601.0029.846ATOM3746OILEB21163.4267.15141.0111.0029.988ATOM3747CBILEB21166.5846.75940.1241.0026.706ATOM3748CG1ILEB21168.0317.03640.6071.0026.036ATOM3749CG2ILEB21166.0467.93539.2901.0027.206ATOM3750CD1ILEB21169.0817.17939.5511.0025.436ATOM3751NALAB21264.0625.11140.2501.0029.637ATOM3752CAALAB21262.7034.84039.7321.0031.766ATOM3753CALAB21261.6804.87440.8271.0033.706ATOM3754OALAB21260.6015.48840.6691.0035.708ATOM3755CBALAB21262.7133.47739.0411.0030.186ATOM3756NASPB21361.9854.26741.9761.0035.577ATOM3757CAASPB21361.0514.26743.0971.0037.446ATOM3758CASPB21360.7665.70543.5411.0038.516ATOM3759OASPB21359.5885.98143.8211.0039.548ATOM3760CBASPB21361.5403.46944.2941.0040.836ATOM3761CGASPB21361.5941.97844.0751.0043.426ATOM3762OD1ASPB21360.9521.46843.1271.0044.238ATOM3763OD2ASPB21362.2661.29444.8891.0045.138ATOM3764NLYSB21461.7396.60543.6221.0036.897ATOM3765CALYSB21461.4397.98044.0231.0037.146ATOM3766CLYSB21460.5538.69543.0151.0038.106ATOM3767OLYSB21459.6899.52143.3541.0038.088ATOM3768CBLYSB21462.7348.78344.2101.0035.356ATOM3769CGLYSB21463.5928.27445.3531.0034.186ATOM3770CDLYSB21464.9249.01645.4471.0033.766ATOM3771CELYSB21465.7088.66046.7031.0035.466ATOM3772NZLYSB21466.9689.47146.8361.0033.817ATOM3773NLEUB21560.8248.46841.7201.0037.417ATOM3774CALEUB21560.0059.11640.6791.0038.526ATOM3775CLEUB21558.5758.58740.7761.0041.726ATOM3776OLEUB21557.6069.37240.6311.0041.988ATOM3777CBLEUB21560.6048.90439.3101.0037.436ATOM3778CGLEUB21561.8979.59438.9001.0036.456ATOM3779CD1LEUB21562.3139.10537.5291.0036.606ATOM3780CD2LEUB21561.76711.11938.8691.0037.666ATOM3781NGLNB21658.4097.30041.0611.0042.527ATOM3782CAGLNB21657.0776.73941.2311.0046.616ATOM3783CGLNB21656.3537.33742.4391.0047.196ATOM3784OGLNB21655.1257.43842.4271.0048.788ATOM3785CBGLNB21657.0695.23241.4491.0048.296ATOM3786CGGLNB21657.2904.44440.1801.0053.026ATOM3787CDGLNB21656.8393.00240.3221.0054.946ATOM3788OE1GLNB21655.7362.65839.8961.0057.548ATOM3789NE2GLNB21657.7102.21040.9271.0055.507ATOM3790NALAB21757.0927.67843.4861.0046.687ATOM3791CAALAB21756.5028.28244.6651.0047.126ATOM3792CALAB21756.1149.74644.4441.0046.636ATOM3793OALAB21755.40310.27445.3081.0047.818ATOM3794CBALAB21757.4608.17745.8531.0046.156ATOM3795NGLYB21856.51910.40643.3741.0045.527ATOM3796CAGLYB21856.15611.79043.1271.0045.006ATOM3797CGLYB21857.30812.76443.2301.0045.036ATOM3798OGLYB21857.19913.97042.9641.0045.868ATOM3799NGLUB21958.49112.25543.6051.0043.847ATOM3800CAGLUB21959.66413.12143.7081.0043.096ATOM3801CGLUB21960.05213.74642.3881.0040.956ATOM3802OGLUB21960.14113.08841.3331.0039.428ATOM3803CBGLUB21960.80412.27044.2871.0045.886ATOM3804CGGLUB21961.23812.78745.6331.0050.506ATOM3805CDGLUB21962.40112.04846.2691.0052.336ATOM3806OE1GLUB21962.06511.12547.0521.0054.168ATOM3807OE2GLUB21963.56412.38846.0161.0053.198ATOM3808NARGB22060.24715.06542.3731.0038.267ATOM3809CAARGB22060.57215.78541.1511.0038.876ATOM3810CARGB22061.80316.66441.2721.0038.946ATOM3811OARGB22062.11917.35840.3051.0039.858ATOM3812CBARGB22059.39616.67640.6701.0039.036ATOM3813CGARGB22058.18715.87140.1791.0039.626ATOM3814CDARGB22058.56215.01638.9721.0039.076ATOM3815NEARGB22057.49014.11038.6321.0039.257ATOM3816CZARGB22057.18412.88639.0191.0039.756ATOM3817NH1ARGB22057.94612.21139.8931.0039.077ATOM3818NH2ARGB22056.07312.33138.5291.0038.257ATOM3819NASPB22162.56416.57742.3611.0038.007ATOM3820CAASPB22163.79217.37242.4331.0038.216ATOM3821CASPB22164.91116.55741.7911.0036.886ATOM3822OASPB22165.69115.89942.4741.0036.848ATOM3823CBASPB22164.14617.76043.8661.0040.086ATOM3824CGASPB22165.27618.77543.8671.0040.986ATOM3825OD1ASPB22166.18918.86543.0171.0040.338ATOM3826OD2ASPB22165.23719.58344.8241.0045.278ATOM3827NLEUB22264.94016.55940.4721.0036.517ATOM3828CALEUB22265.83915.70339.6971.0035.376ATOM3829CLEUB22267.31215.85240.0041.0034.026ATOM3830OLEUB22268.05314.85540.0411.0031.248ATOM3831CBLEUB22265.57515.98338.2031.0035.836ATOM3832CGLEUB22264.14415.68637.7201.0038.116ATOM3833CD1LEUB22264.18715.31436.2391.0038.866ATOM3834CD2LEUB22263.43014.60838.5261.0036.916ATOM3835NASPB22367.76317.10140.1531.0033.497ATOM3836CAASPB22369.15417.34940.4421.0033.636ATOM3837CASPB22369.52416.65641.7511.0031.736ATOM3838OASPB22370.62016.13241.8701.0031.348ATOM3839CBASPB22369.49418.82740.6531.0034.336ATOM3840NGLUB22468.63516.79042.7331.0031.717ATOM3841CAGLUB22468.90916.16144.0351.0031.516ATOM3842CGLUB22468.83614.65643.9741.0029.026ATOM3843OGLUB22469.66713.94544.5021.0028.008ATOM3844CBGLUB22467.90716.69645.0891.0034.566ATOM3845CGGLUB22468.12316.06346.4541.0037.726ATOM3846CDGLUB22469.38916.54247.1401.0042.796ATOM3847OE1GLUB22470.12017.40346.5741.0043.288ATOM3848OE2GLUB22469.66016.05148.2731.0043.458ATOM3849NILEB22567.86314.07943.2311.0027.247ATOM3850CAILEB22567.83512.64243.0561.0026.196ATOM3851CILEB22569.10912.14542.4171.0025.156ATOM3852OILEB22569.65111.12142.8281.0026.258ATOM3853CBILEB22566.63212.21442.1521.0028.296ATOM3854CG1ILEB22565.34012.49442.8781.0029.036ATOM3855CG2ILEB22566.80310.74041.7761.0025.656ATOM3856CD1ILEB22564.10912.59642.0011.0031.936ATOM3857NILEB22669.57812.80141.3731.0026.437ATOM3858CAILEB22670.78612.40640.6411.0025.846ATOM3859CILEB22672.04012.55141.5001.0027.106ATOM3860OILEB22672.92311.71641.4511.0024.948ATOM3861CBILEB22670.92313.17039.3041.0027.176ATOM3862CG1ILEB22669.75312.66238.4291.0027.186ATOM3863CG2ILEB22672.28012.98138.6321.0027.486ATOM3864CD1ILEB22669.56213.50437.1591.0027.316ATOM3865NTHRB22772.09513.64242.2831.0025.817ATOM3866CATHRB22773.30013.81143.1121.0025.806ATOM3867CTHRB22773.36812.72544.1571.0024.816ATOM3868OTHRB22774.45712.18844.4841.0023.728ATOM3869CBTHRB22773.23015.22643.7141.0025.876ATOM3870OG1THRB22773.46116.22642.7191.0027.108ATOM3871CG2THRB22774.31715.41944.7761.0030.136ATOM3872NILEB22872.20212.44744.7531.0021.507ATOM3873CAILEB22872.23011.38445.7561.0021.636ATOM3874CILEB22872.64510.04645.1601.0023.876ATOM3875OILEB22873.4109.24245.6791.0022.198ATOM3876CBILEB22870.89211.23646.4811.0021.846ATOM3877CG1ILEB22870.74612.50147.3971.0024.086ATOM3878CG2ILEB22870.7629.96447.2781.0022.766ATOM3879CD1ILEB22869.29512.58347.9011.0026.196ATOM3880NALAB22972.0359.74743.9621.0023.457ATOM3881CAALAB22972.3868.51043.3081.0024.326ATOM3882CALAB22973.8358.41942.9431.0021.106ATOM3883OALAB22974.4037.32543.1071.0023.018ATOM3884CBALAB22971.4818.40442.0501.0022.786ATOM3885NGLYB23074.5339.49642.5961.0022.987ATOM3886CAGLYB23075.9409.54042.3251.0025.696ATOM3887CGLYB23076.7319.26643.6361.0025.986ATOM3888OGLYB23077.6698.45543.6561.0023.678ATOM3889NGLNB23176.2339.78944.7481.0025.927ATOM3890CAGLNB23176.9079.47846.0351.0027.996ATOM3891CGLNB23176.7008.04846.4271.0026.476ATOM3892OGLNB23177.6667.38446.8501.0025.848ATOM3893CBGLNB23176.40710.47147.1201.0028.036ATOM3894CGGLNB23176.83410.04348.5311.0032.386ATOM3895CDGLNB23178.31610.21948.7561.0032.956ATOM3896OE1GLNB23179.04510.70147.9051.0033.958ATOM3897NE2GLNB23178.7809.78649.9221.0036.627ATOM3898NGLUB23275.5167.43446.1781.0026.867ATOM3899CAGLUB23275.2856.02446.4751.0025.406ATOM3900CGLUB23276.1935.13945.6051.0027.576ATOM3901OGLUB23276.8024.17846.1101.0028.118ATOM3902CBGLUB23273.8275.55946.2871.0027.076ATOM3903CGGLUB23272.8206.28247.1711.0030.636ATOM3904CDGLUB23271.3755.94646.9301.0034.516ATOM3905OE1GLUB23271.0335.37945.8601.0037.238ATOM3906OE2GLUB23270.5106.23247.7941.0035.988ATOM3907NLEUB23376.3465.48944.3131.0026.607ATOM3908CALEUB23377.2724.70043.4901.0026.306ATOM3909CLEUB23378.7104.78444.0241.0028.836ATOM3910OLEUB23379.4023.78144.0401.0028.198ATOM3911CBLEUB23377.1715.17142.0251.0027.726ATOM3912CGLEUB23375.8164.80941.3721.0026.706ATOM3913CD1LEUB23375.5115.57640.1041.0027.516ATOM3914CD2LEUB23375.8193.31241.0481.0028.086ATOM3915NASNB23479.1666.00644.3301.0031.217ATOM3916CAASNB23480.5406.24844.7901.0032.866ATOM3917CASNB23480.7615.40446.0201.0032.806ATOM3918OASNB23481.7644.67546.0991.0034.188ATOM3919CBASNB23480.7757.75045.0481.0033.466ATOM3920CGASNB23482.1878.09945.5031.0038.466ATOM3921OD1ASNB23482.5457.88946.6871.0039.278ATOM3922ND2ASNB23483.0428.64644.6361.0038.377ATOM3923NGLUB23579.7815.38546.9421.0032.307ATOM3924CAGLUB23579.9954.55648.1561.0034.696ATOM3925CGLUB23580.0363.08247.8801.0035.006ATOM3926OGLUB23580.7832.32548.5481.0034.918ATOM3927CBGLUB23578.9274.94149.2101.0035.016ATOM3928NLYSB23679.4312.54146.8191.0032.857ATOM3929CALYSB23679.4761.16146.4381.0032.126ATOM3930CLYSB23680.7330.79545.6621.0031.236ATOM3931OLYSB23681.027−0.38745.4421.0032.248ATOM3932CBLYSB23678.2570.83845.5301.0031.566ATOM3933CGLYSB23676.9680.73946.3211.0033.046ATOM3934CDLYSB23675.8250.42545.3471.0034.586ATOM3935CELYSB23674.4860.65746.0171.0038.116ATOM3936NZLYSB23674.152−0.40647.0081.0041.007ATOM3937NGLYB23781.4631.79045.1961.0031.157ATOM3938CAGLYB23782.7011.59544.4671.0032.696ATOM3939CGLYB23782.7282.02543.0301.0033.876ATOM3940OGLYB23783.7301.79842.3451.0036.008ATOM3941NPHEB23881.6352.62542.5221.0030.777ATOM3942CAPHEB23881.5793.07941.1541.0031.266ATOM3943CPHEB23882.1114.48841.0411.0032.046ATOM3944OPHEB23882.2165.18642.0671.0032.738ATOM3945CBPHEB23880.1253.01640.6281.0031.336ATOM3946CGPHEB23879.4811.66840.6281.0029.126ATOM3947CD1PHEB23878.9351.07941.7361.0029.706ATOM3948CD2PHEB23879.4010.97539.3901.0029.676ATOM3949CE1PHEB23878.325−0.18141.6611.0030.026ATOM3950CE2PHEB23878.805−0.26539.3281.0028.396ATOM3951CZPHEB23878.268−0.85840.4571.0029.716ATOM3952NARGB23982.5394.91839.8761.0032.947ATOM3953CAARGB23983.0506.26939.7161.0035.906ATOM3954CARGB23982.4266.90638.4871.0038.536ATOM3955OARGB23981.7356.24437.6941.0038.628ATOM3956CBARGB23984.5816.28039.5971.0035.706ATOM3957CGARGB23985.3405.89440.8561.0036.086ATOM3958CDARGB23985.1086.92641.9561.0035.586ATOM3959NEARGB23985.7106.61243.2151.0036.217ATOM3960CZARGB23985.2805.81544.1901.0037.416ATOM3961NH1ARGB23984.1135.15944.1291.0035.397ATOM3962NH2ARGB23986.0155.70745.2881.0035.707ATOM3963NALAB24082.6678.19938.3391.0038.407ATOM3964CAALAB24082.3108.97737.1521.0039.456ATOM3965CALAB24080.9548.63036.5531.0039.966ATOM3966OALAB24080.8468.38835.3481.0041.598ATOM3967CBALAB24083.4088.76136.1031.0039.646ATOM3968NASPB24179.8998.68737.3691.0039.867ATOM3969CAASPB24178.5678.38236.8811.0037.916ATOM3970CASPB24178.0879.49535.9471.0039.446ATOM3971OASPB24178.46410.65836.0631.0038.788ATOM3972CBASPB24177.5548.23238.0281.0039.686ATOM3973CGASPB24177.4649.57338.7581.0042.346ATOM3974OD1ASPB24176.57710.41938.4471.0044.148ATOM3975OD2ASPB24178.3539.82839.6101.0041.048ATOM3976NASPB24277.2209.12235.0281.0036.177ATOM3977CAASPB24276.54310.05034.1221.0036.786ATOM3978CASPB24275.1029.54834.1081.0032.976ATOM3979OASPB24274.8908.41233.6541.0032.788ATOM3980CBASPB24277.16010.10732.7551.0041.356ATOM3981CGASPB24276.31710.79231.7041.0046.816ATOM3982OD1ASPB24276.41410.31830.5431.0050.988ATOM3983OD2ASPB24275.53911.74131.9441.0049.348ATOM3984NILEB24374.20410.30134.7101.0029.367ATOM3985CAILEB24372.8179.89334.8611.0027.876ATOM3986CILEB24371.89010.90734.2131.0028.936ATOM3987OILEB24371.98612.09834.4891.0028.188ATOM3988CBILEB24372.4079.74636.3391.0028.096ATOM3989CG1ILEB24373.2408.68037.0651.0028.986ATOM3990CG2ILEB24370.9349.37336.4771.0026.566ATOM3991CD1ILEB24373.0448.65538.5751.0028.716ATOM3992NGLNB24470.91210.44233.4371.0027.357ATOM3993CAGLNB24469.94411.39032.8371.0029.566ATOM3994CGLNB24468.55010.90633.1261.0028.636ATOM3995OGLNB24468.3289.67033.1701.0028.448ATOM3996CBGLNB24470.15411.54631.3421.0032.376ATOM3997CGGLNB24471.49411.87130.7541.0033.106ATOM3998NILEB24567.58011.79233.2871.0028.477ATOM3999CAILEB24566.19411.45433.5601.0027.986ATOM4000CILEB24565.36712.29532.5441.0029.536ATOM4001OILEB24565.64713.47332.4271.0028.728ATOM4002CBILEB24565.64711.72334.9551.0030.086ATOM4003CG1ILEB24566.27510.83736.0481.0031.656ATOM4004CG2ILEB24564.13611.47534.9881.0030.806ATOM4005CD1ILEB24565.99411.41537.4331.0033.416ATOM4006NARGB24664.60811.57831.7031.0028.637ATOM4007CAARGB24663.90312.31930.6351.0029.406ATOM4008CARGB24662.47511.84130.5971.0029.336ATOM4009OARGB24662.19810.77531.1361.0029.298ATOM4010CBARGB24664.48112.08429.2521.0033.516ATOM4011CGARGB24665.89612.47929.0261.0037.296ATOM4012CDARGB24666.51712.21227.6721.0042.166ATOM4013NEARGB24667.52713.25127.4721.0047.117ATOM4014CZARGB24668.77013.14227.0561.0050.446ATOM4015NH1ARGB24669.31811.97026.7371.0053.107ATOM4016NH2ARGB24669.50214.25226.9741.0051.577ATOM4017NASPB24761.54412.63430.0391.0028.707ATOM4018CAASPB24760.18512.18929.7921.0029.876ATOM4019CASPB24760.28911.14628.6561.0025.966ATOM4020OASPB24760.98911.43127.6711.0027.478ATOM4021CBASPB24759.30313.34929.3891.0031.156ATOM4022CGASPB24757.89413.01428.9971.0033.476ATOM4023OD1ASPB24757.66712.08428.1841.0032.458ATOM4024OD2ASPB24756.98213.70329.5241.0033.368ATOM4025NALAB24859.7599.98128.8731.0027.207ATOM4026CAALAB24859.9878.89327.9061.0028.586ATOM4027CALAB24859.1419.05526.6431.0029.886ATOM4028OALAB24859.4448.31525.7021.0029.998ATOM4029CBALAB24859.6527.57228.5661.0028.036ATOM4030NASPB24958.1219.87726.7241.0028.087ATOM4031CAASPB24957.29310.11625.5131.0030.806ATOM4032CASPB24957.76411.26224.6671.0029.856ATOM4033OASPB24957.69011.21723.4021.0030.238ATOM4034CBASPB24955.85310.39225.9551.0032.786ATOM4035CGASPB24955.2269.20426.6231.0037.466ATOM4036OD1ASPB24955.5388.08426.1641.0039.148ATOM4037OD2ASPB24954.4489.32927.5951.0039.728ATOM4038NTHRB25058.26412.36125.2831.0026.327ATOM4039CATHRB25058.71013.52624.5231.0027.616ATOM4040CTHRB25060.19113.68324.4131.0026.936ATOM4041OTHRB25060.78514.32823.5701.0028.198ATOM4042CBTHRB25058.16214.83125.1861.0030.356ATOM4043OG1THRB25058.79714.97826.4571.0031.068ATOM4044CG2THRB25056.67714.76025.3801.0032.406ATOM4045NLEUB25160.89112.95825.3241.0027.417ATOM4046CALEUB25162.33612.85725.4611.0030.176ATOM4047CLEUB25162.92814.20425.9681.0031.326ATOM4048OLEUB25164.11014.43425.7751.0033.848ATOM4049CBLEUB25163.09612.48324.2051.0030.536ATOM4050CGLEUB25162.56811.15123.5601.0030.236ATOM4051CD1LEUB25163.38210.89122.3071.0031.956ATOM4052CD2LEUB25162.57510.00424.5411.0030.446ATOM4053NLEUB25262.05415.01726.4831.0033.097ATOM4054CALEUB25262.44116.32327.0151.0034.686ATOM4055CLEUB25262.53016.16228.5191.0035.106ATOM4056OLEUB25262.43615.03729.0031.0030.048ATOM4057CBLEUB25261.43917.40126.6331.0035.486ATOM4058CGLEUB25261.47617.66425.1061.0038.166ATOM4059CD1LEUB25260.21918.41624.7151.0038.566ATOM4060CD2LEUB25262.78218.36124.7891.0038.576ATOM4061NGLUB25362.62517.31629.2171.0036.827ATOM4062CAGLUB25362.73117.22030.6681.0039.596ATOM4063CGLUB25361.41716.77731.2591.0039.506ATOM4064OGLUB25360.40317.04230.5911.0040.918ATOM4065CBGLUB25363.10318.58631.2741.0042.936ATOM4066CGGLUB25364.34219.20230.6431.0048.276ATOM4067CDGLUB25365.56018.35630.9991.0051.886ATOM4068OE1GLUB25365.75818.14332.2261.0054.428ATOM4069OE2GLUB25366.25917.91530.0631.0053.718ATOM4070NVALB25461.40516.13032.4031.0039.007ATOM4071CAVALB25460.16715.75133.0621.0040.356ATOM4072CVALB25459.38416.99133.4881.0043.056ATOM4073OVALB25459.95517.99733.9031.0042.798ATOM4074CBVALB25460.42514.85634.2851.0039.326ATOM4075CG1VALB25459.16214.61435.0881.0037.706ATOM4076CG2VALB25461.05413.55333.7831.0038.296ATOM4077NSERB25558.07016.93733.2931.0046.507ATOM4078CASERB25557.17818.04133.6411.0047.576ATOM4079CSERB25556.02717.52034.4981.0048.726ATOM4080OSERB25556.06316.43635.0621.0049.338ATOM4081CBSERB25556.66318.73932.3791.0047.976ATOM4082OGSERB25555.56618.02231.8141.0050.048ATOM4083NGLUB25654.99018.35834.5931.0048.587ATOM4084CAGLUB25653.78718.01035.3461.0049.196ATOM4085CGLUB25652.83817.20134.4881.0049.156ATOM4086OGLUB25651.95316.49334.9691.0050.398ATOM4087CBGLUB25653.15419.32135.8441.0049.686ATOM4088NTHRB25753.07817.24133.1771.0048.717ATOM4089CATHRB25752.30616.47132.2111.0049.546ATOM4090CTHRB25752.96215.12131.9141.0048.266ATOM4091OTHRB25752.33314.25931.2851.0048.378ATOM4092CBTHRB25752.14617.26530.9131.0050.656ATOM4093OG1THRB25753.43017.71730.4541.0052.738ATOM4094CG2THRB25751.27718.49631.1541.0052.446ATOM4095NSERB25854.20114.93332.3681.0044.007ATOM4096CASERB25854.92313.69032.1241.0043.026ATOM4097CSERB25854.19712.47032.6651.0041.056ATOM4098OSERB25853.78512.43533.8081.0040.258ATOM4099CBSERB25856.31513.71032.7651.0039.956ATOM4100OGSERB25857.17114.56132.0201.0037.638ATOM4101NLYSB25954.04111.45331.8191.0040.557ATOM4102CALYSB25953.34710.25332.2751.0040.936ATOM4103CLYSB25954.3399.09432.3901.0038.966ATOM4104OLYSB25954.0368.13033.0711.0039.568ATOM4105CBLYSB25952.1939.87031.3401.0044.206ATOM4106CGLYSB25951.22311.03831.1841.0047.436ATOM4107CDLYSB25949.86810.65630.6081.0050.956ATOM4108CELYSB25948.81411.64631.1431.0052.156ATOM4109NZLYSB25947.67811.72830.1771.0054.347ATOM4110NARGB26055.4469.18731.6951.0038.037ATOM4111CAARGB26056.4698.14631.7061.0036.816ATOM4112CARGB26057.8528.76531.7941.0033.366ATOM4113OARGB26058.1509.71731.0751.0030.918ATOM4114CBARGB26056.4387.26730.4451.0038.226ATOM4115CGARGB26055.1826.50430.1031.0042.836ATOM4116CDARGB26055.3895.58428.8961.0043.796ATOM4117NEARGB26054.1744.85628.5361.0046.347ATOM4118NALAB26158.8088.14232.5191.0031.917ATOM4119CAALAB26160.1828.62332.4861.0028.396ATOM4120CALAB26161.1767.52432.1061.0025.896ATOM4121OALAB26160.8826.35432.3811.0029.018ATOM4122CBALAB26160.6959.16933.8361.0029.256ATOM4123NVALB26262.2387.87431.4541.0027.177ATOM4124CAVALB26263.3256.94731.1221.0029.126ATOM4125CVALB26264.5447.43231.9441.0028.506ATOM4126OVALB26264.8608.60531.9321.0027.838ATOM4127CBVALB26263.6596.83829.6471.0030.516ATOM4128CG1VALB26263.9028.23129.0431.0030.916ATOM4129CG2VALB26264.8815.95829.3561.0030.636ATOM4130NILEB26365.2216.50532.6111.0029.187ATOM4131CAILEB26366.4066.79233.4541.0027.396ATOM4132CILEB26367.5906.11932.7901.0025.946ATOM4133OILEB26367.4374.90632.5071.0025.048ATOM4134CBILEB26366.2436.27834.8811.0029.456ATOM4135CG1ILEB26364.8986.68735.4971.0029.186ATOM4136CG2ILEB26367.3696.81935.7581.0029.136ATOM4137CD1ILEB26364.3955.67236.5081.0032.096ATOM4138NLEUB26468.6266.78432.3771.0025.667ATOM4139CALEUB26469.7956.28931.7011.0027.046ATOM4140CLEUB26470.9786.43032.6661.0029.076ATOM4141OLEUB26471.1527.57433.1431.0029.508ATOM4142CBLEUB26470.1537.07030.4381.0029.756ATOM4143CGLEUB26468.9507.22929.4521.0032.206ATOM4144CD1LEUB26469.3998.09528.2981.0033.016ATOM4145CD2LEUB26468.4535.84229.0911.0031.896ATOM4146NVALB26571.7535.39432.8861.0029.037ATOM4147CAVALB26572.8645.49433.8211.0032.136ATOM4148CVALB26574.0994.82233.2131.0034.016ATOM4149OVALB26574.0443.75032.5571.0034.468ATOM4150CBVALB26572.6424.85635.2021.0032.746ATOM4151CG1VALB26571.5255.47436.0251.0033.456ATOM4152CG2VALB26572.3313.36135.0461.0033.306ATOM4153NALAB26675.2195.48533.3971.0033.417ATOM4154CAALAB26676.5014.92633.0001.0032.146ATOM4155CALAB26677.4115.09234.2211.0032.176ATOM4156OALAB26677.3906.21334.7461.0032.138ATOM4157CBALAB26677.1395.57031.7941.0032.996ATOM4158NALAB26778.1754.05834.5691.0031.427ATOM4159CAALAB26779.1074.33835.6791.0032.756ATOM4160CALAB26780.3563.50335.4911.0035.346ATOM4161OALAB26780.2132.42334.8841.0036.908ATOM4162CBALAB26778.4464.00636.9931.0031.226ATOM4163NTRPB26881.5113.86836.0361.0036.697ATOM4164CATRPB26882.6652.97435.8811.0038.656ATOM4165CTRPB26882.9102.11337.1051.0040.286ATOM4166OTRPB26882.7772.57938.2351.0038.578ATOM4167CBTRPB26883.9273.80535.6091.0040.656ATOM4168CGTRPB26883.8604.56334.3191.0043.806ATOM4169CD1TRPB26883.1145.66234.0401.0044.476ATOM4170CD2TRPB26884.5774.25633.1151.0045.146ATOM4171NE1TRPB26883.3116.06332.7291.0045.417ATOM4172CE2TRPB26884.1995.21132.1441.0045.956ATOM4173CE3TRPB26885.4703.24432.7571.0045.656ATOM4174CZ2TRPB26884.7035.19930.8361.0046.176ATOM4175CZ3TRPB26885.9843.24231.4631.0046.006ATOM4176CH2TRPB26885.5964.20630.5221.0045.636ATOM4177NLEUB26983.3000.86936.8211.0039.187ATOM4178CALEUB26983.691−0.02637.9161.0043.866ATOM4179CLEUB26985.093−0.47137.5221.0046.336ATOM4180OLEUB26985.247−0.94636.4001.0047.078ATOM4181CBLEUB26982.635−1.08638.0581.0043.776ATOM4182CGLEUB26982.651−2.07239.2121.0044.626ATOM4183CD1LEUB26982.571−1.31240.5371.0044.466ATOM4184CD2LEUB26981.518−3.08039.0461.0042.396ATOM4185NGLYB27086.102−0.04938.2931.0048.417ATOM4186CAGLYB27087.475−0.34037.8621.0051.496ATOM4187CGLYB27087.6810.39136.5321.0054.106ATOM4188OGLYB27087.3971.58836.4641.0054.188ATOM4189NASPB27188.108−0.33135.5031.0056.247ATOM4190CAASPB27188.2880.32034.1991.0056.896ATOM4191CASPB27187.142−0.09633.2801.0054.996ATOM4192OASPB27187.1620.23132.0971.0055.578ATOM4193CBASPB27189.6700.02633.6181.0060.696ATOM4194CGASPB27190.400−1.17534.1641.0064.166ATOM4195OD1ASPB27189.789−2.19434.5711.0065.718ATOM4196OD2ASPB27191.657−1.17934.2061.0066.408ATOM4197NALAB27286.129−0.78033.8071.0052.977ATOM4198CAALAB27284.966−1.18633.0311.0050.676ATOM4199CALAB27283.843−0.14933.1031.0050.646ATOM4200OALAB27283.4820.31534.2031.0049.328ATOM4201CBALAB27284.389−2.50133.5201.0050.426ATOM4202NARGB27383.2550.16631.9581.0047.607ATOM4203CAARGB27382.1631.13131.9391.0046.776ATOM4204CARGB27380.8410.39831.8041.0045.846ATOM4205OARGB27380.636−0.25630.7701.0046.178ATOM4206CBARGB27382.3122.14430.8041.0048.876ATOM4207CGARGB27381.2343.21430.8391.0049.866ATOM4208CDARGB27381.4364.28329.7731.0052.816ATOM4209NEARGB27380.2775.17429.7331.0054.387ATOM4210CZARGB27379.6655.66928.6711.0055.346ATOM4211NH1ARGB27380.0835.41027.4331.0056.457ATOM4212NH2ARGB27378.6066.45528.8191.0054.667ATOM4213NLEUB27479.9920.44832.8211.0041.387ATOM4214CALEUB27478.715−0.22932.7921.0037.986ATOM4215CLEUB27477.5840.73732.5061.0037.266ATOM4216OLEUB27477.5861.90832.9091.0036.118ATOM4217CBLEUB27478.395−0.93934.1181.0038.686ATOM4218CGLEUB27479.554−1.79734.6541.0041.266ATOM4219CD1LEUB27479.161−2.46935.9601.0041.736ATOM4220CD2LEUB27479.999−2.82733.6251.0042.856ATOM4221NILEB27576.6030.27031.7241.0035.747ATOM4222CAILEB27575.4931.14131.3721.0033.536ATOM4223CILEB27574.2020.40231.6851.0032.456ATOM4224OILEB27574.121−0.83631.7331.0031.508ATOM4225CBILEB27575.4661.65829.9141.0036.926ATOM4226CG1ILEB27575.1050.52728.9461.0037.936ATOM4227CG2ILEB27576.7942.33129.5371.0036.916ATOM4228CD1ILEB27574.9621.00427.5061.0038.536ATOM4229NASPB27673.1241.17431.9331.0028.467ATOM4230CAASPB27671.8660.51732.2621.0030.306ATOM4231CASPB27670.7161.51732.0681.0029.636ATOM4232OASPB27671.0812.66631.8351.0027.888ATOM4233CBASPB27671.937−0.06633.6711.0032.976ATOM4234CGASPB27670.851−1.05833.9871.0034.636ATOM4235OD1ASPB27669.857−1.27233.2311.0037.088ATOM4236OD2ASPB27670.931−1.71635.0541.0035.378ATOM4237NASNB27769.4781.07232.0121.0030.767ATOM4238CAASNB27768.3391.96331.7381.0031.926ATOM4239CASNB27767.1211.38832.4261.0029.276ATOM4240OASNB27767.0350.18732.6411.0030.648ATOM4241CBASNB27768.0412.21430.2581.0037.996ATOM4242CGASNB27766.7001.99929.6011.0041.206ATOM4243OD1ASNB27765.7021.39730.0461.0041.988ATOM4244ND2ASNB27766.5032.49528.3451.0041.867ATOM4245NLYSB27866.1492.21932.7601.0028.297ATOM4246CALYSB27864.8911.73633.3281.0030.586ATOM4247CLYSB27863.8222.75632.9291.0033.326ATOM4248OLYSB27864.1303.94032.7931.0032.018ATOM4249CBLYSB27864.9191.48634.8341.0031.326ATOM4250CGLYSB27863.6170.95335.4221.0035.086ATOM4251CDLYSB27863.7930.34036.7901.0038.136ATOM4252CELYSB27863.031−0.95037.1081.0039.296ATOM4253NZLYSB27863.193−1.10338.6121.0044.447ATOM4254NMETB27962.6252.25632.5941.0033.667ATOM4255CAMETB27961.4883.10232.3031.0036.396ATOM4256CMETB27960.5433.01433.4831.0035.266ATOM4257OMETB27960.4701.92934.0901.0038.218ATOM4258CBMETB27960.7972.70830.9651.0038.066ATOM4259CGMETB27961.3583.60429.8461.0042.016ATOM4260SDMETB27961.2192.88828.2221.0048.7716ATOM4261CEMETB27962.6323.59527.3921.0046.066ATOM4262NVALB28059.8534.08233.8591.0034.697ATOM4263CAVALB28058.9374.04634.9911.0037.866ATOM4264CVALB28057.6554.77834.6241.0039.916ATOM4265OVALB28057.7225.84233.9711.0039.578ATOM4266CBVALB28059.6054.62736.2621.0040.036ATOM4267CG1VALB28060.5825.73435.8941.0040.436ATOM4268CG2VALB28058.5955.13237.2861.0041.286ATOM4269NGLUB28156.5214.22135.0461.0042.477ATOM4270CAGLUB28155.2434.91134.8091.0045.746ATOM4271CGLUB28154.9735.91935.9101.0047.076ATOM4272OGLUB28155.3705.59537.0391.0046.258ATOM4273CBGLUB28154.1523.84834.7191.0047.416ATOM4274CGGLUB28154.3082.91833.5161.0048.196ATOM4275CDGLUB28153.7053.56232.2751.0050.106ATOM4276OE1GLUB28152.7184.31232.4601.0051.218ATOM4277OE2GLUB28154.2033.33031.1531.0050.728ATOM4278NLEUB28254.3587.07735.6621.0049.437ATOM4279CALEUB28254.1448.04336.7311.0052.696ATOM4280CLEUB28252.7148.21137.2221.0056.106ATOM4281OLEUB28251.7418.25936.4791.0057.868ATOM4282CBLEUB28254.6549.41336.2321.0051.336ATOM4283CGLEUB28256.1539.44235.8981.0051.166ATOM4284CD1LEUB28256.56810.77435.3131.0049.906ATOM4285CD2LEUB28256.9599.10937.1461.0050.876ATOM4286NALAB28352.5918.40438.5271.0058.607ATOM4287CAALAB28351.3408.57239.2601.0061.516ATOM4288CALAB28350.2227.65938.7481.0062.696ATOM4289OALAB28349.3657.24039.5651.0064.218ATOM4290CBALAB28350.87810.03139.2151.0061.28AtomWatertypeXYZOcc.BATOM4303OWATW133.95717.885−21.6891.0020.48ATOM4304OWATW237.84713.1854.9821.0021.45ATOM4305OWATW363.980−1.35011.1911.0028.46ATOM4306OWATW456.095−1.331−2.3281.0033.26ATOM4307OWATW533.17018.137−24.2931.0023.96ATOM4308OWATW637.21510.622−2.4971.0025.23ATOM4309OWATW734.40820.030−20.0991.0022.90ATOM4310OWATW844.8430.41712.2111.0025.44ATOM4311OWATW932.05720.794−18.7231.0021.33ATOM4312OWATW1039.89115.0865.1281.0021.17ATOM4313OWATW1160.5549.97511.8821.0023.86ATOM4314OWATW1247.95616.76716.7541.0025.70ATOM4315OWATW1326.01319.0280.1231.0029.25ATOM4316OWATW1441.28915.802−0.0161.0029.45ATOM4317OWATW1526.23826.828−12.4291.0026.43ATOM4318OWATW1642.677−8.06914.4381.0049.57ATOM4319OWATW1744.205−22.4057.9371.0026.54ATOM4320OWATW1841.20415.4382.5961.0028.73ATOM4321OWATW1950.6656.851−9.1611.0028.82ATOM4322OWATW2045.85611.02016.7631.0028.19ATOM4323OWATW2156.2409.14622.2281.0029.25ATOM4324OWATW2234.16722.025−17.1311.0024.52ATOM4325OWATW2346.937−3.70612.7561.0034.74ATOM4326OWATW2442.4132.42214.4021.0033.61ATOM4327OWATW2541.229−21.20414.2061.0024.13ATOM4328OWATW2641.22112.093−6.9371.0025.26ATOM4329OWATW2724.37215.958−5.0411.0027.65ATOM4330OWATW2835.615−12.05211.9391.0030.34ATOM4331OWATW2937.89512.192−4.8491.0026.69ATOM4332OWATW3052.10620.252−2.1821.0028.30ATOM4333OWATW3168.3699.09444.4681.0025.44ATOM4334OWATW3256.3440.572−4.1291.0043.47ATOM4335OWATW3323.10120.797−4.0051.0036.59ATOM4336OWATW3449.261−5.3312.8681.0026.99ATOM4337OWATW3547.984−9.41425.0071.0026.83ATOM4338OWATW3642.604−1.4875.3521.0030.62ATOM4339OWATW3762.274−5.59710.1411.0027.42ATOM4340OWATW3826.21616.962−12.1311.0028.51ATOM4341OWATW3930.95820.957−10.9451.0028.67ATOM4342OWATW4034.81615.31317.0231.0030.79ATOM4343OWATW4149.91815.02217.5781.0028.50ATOM4344OWATW4251.9105.8898.6251.0038.44ATOM4345OWATW4362.846−1.18714.2261.0046.50ATOM4346OWATW4425.40326.593−16.2921.0039.06ATOM4347OWATW4530.52020.3015.3851.0032.49ATOM4348OWATW4645.010−17.1672.6351.0034.22ATOM4349OWATW4747.032−2.7705.0311.0022.23ATOM4350OWATW4848.4141.477−5.7131.0029.51ATOM4351OWATW4931.6727.463−13.6211.0036.04ATOM4352OWATW5062.9690.36620.8391.0025.12ATOM4353OWATW5152.18116.34118.2091.0033.67ATOM4354OWATW5234.21617.20710.3421.0025.68ATOM4355OWATW5352.73913.892−0.1421.0024.81ATOM4356OWATW5448.513−7.4034.5951.0033.10ATOM4357OWATW5550.1653.7867.4241.0031.96ATOM4358OWATW5661.601−10.884−3.9001.0038.55ATOM4359OWATW5740.862−13.4775.8341.0026.78ATOM4360OWATW5873.540−3.70338.0691.0028.56ATOM4361OWATW5953.26718.858−0.0061.0028.15ATOM4362OWATW6047.896−10.10411.4521.0029.42ATOM4363OWATW6132.21013.233−12.2821.0031.94ATOM4364OWATW6248.00711.90818.2691.0037.69ATOM4365OWATW6329.1739.259−17.7161.0030.38ATOM4366OWATW6435.29719.3899.0311.0029.80ATOM4367OWATW6540.5042.299−10.5451.0032.49ATOM4368OWATW6641.958−10.77213.3511.0042.64ATOM4369OWATW6736.14316.525−1.0661.0034.59ATOM4370OWATW6862.385−11.067−1.3121.0033.16ATOM4371OWATW6965.11011.39210.3501.0028.97ATOM4372OWATW7063.427−3.41519.3641.0027.45ATOM4373OWATW7168.61714.52533.5111.0037.55ATOM4374OWATW7261.639−4.89317.9181.0024.98ATOM4375OWATW7366.7364.20419.7941.0030.21ATOM4376OWATW7455.98212.79622.0011.0036.21ATOM4377OWATW7564.3466.123−5.3861.0040.37ATOM4378OWATW7665.025−2.31332.9561.0037.41ATOM4379OWATW7744.448−0.359−6.2941.0029.00ATOM4380OWATW7848.675−0.966−4.5661.0035.26ATOM4381OWATW7931.74814.620−27.4691.0030.01ATOM4382OWATW8022.27214.300−4.3701.0033.41ATOM4383OWATW8161.1856.16225.3191.0033.42ATOM4384OWATW8225.79311.693−9.2611.0032.09ATOM4385OWATW8344.08716.403−7.6361.0030.17ATOM4386OWATW8442.576−4.1266.0161.0055.25ATOM4387OWATW8568.8917.73320.7981.0037.85ATOM4388OWATW8670.712−5.61141.2951.0034.04ATOM4389OWATW8743.384−22.64714.3911.0041.78ATOM4390OWATW8870.983−8.9669.6461.0033.63ATOM4391OWATW8975.957−17.89511.8521.0047.71ATOM4392OWATW9063.730−0.75918.4321.0034.78ATOM4393OWATW9131.68915.534−14.4671.0032.23ATOM4394OWATW9244.527−11.83012.7551.0034.17ATOM4395OWATW9320.67730.620−24.6261.0031.71ATOM4396OWATW9444.63917.338−10.2001.0034.48ATOM4397OWATW9575.73112.31236.4561.0043.57ATOM4398OWATW9644.41210.90419.2691.0042.19ATOM4399OWATW9722.29430.665−27.8311.0034.67ATOM4400OWATW9861.0201.839−4.0471.0032.70ATOM4401OWATW9963.564−3.2419.0331.0026.37ATOM4402OWATW10058.7543.167−4.8381.0032.36ATOM4403OWATW10165.772−9.4744.7001.0028.90ATOM4404OWATW10268.15415.02030.9661.0048.55ATOM4405OWATW10369.4233.14226.5411.0037.38ATOM4406OWATW10446.01116.393−32.0961.0035.12ATOM4407OWATW10529.37918.412−31.0861.0039.01ATOM4408OWATW10645.917−11.27610.1491.0027.62ATOM4409OWATW10724.73928.644−17.2801.0032.77ATOM4410OWATW10879.20512.25745.8591.0041.16ATOM4411OWATW10973.058−3.26535.4311.0033.63ATOM4412OWATW11046.854−9.2403.8261.0036.79ATOM4413OWATW11125.8509.001−9.6251.0034.69ATOM4414OWATW11262.0478.6550.4231.0033.56ATOM4415OWATW11337.66310.928−18.8421.0034.05ATOM4416OWATW11434.61921.383−14.2951.0030.74ATOM4417OWATW11558.52321.835−8.8751.0037.34ATOM4418OWATW11628.17828.182−10.6561.0043.64ATOM4419OWATW11766.395−3.41724.6531.0032.24ATOM4420OWATW11851.65121.13816.5031.0035.04ATOM4421OWATW11946.184−9.79013.7251.0038.61ATOM4422OWATW12077.317−2.96044.8941.0029.27ATOM4423OWATW12153.18917.93710.6051.0029.73ATOM4424OWATW12236.01012.829−10.6791.0033.47ATOM4425OWATW12334.0863.401−11.3271.0050.83ATOM4426OWATW12467.551−6.941−3.4581.0040.00ATOM4427OWATW12522.83914.210−21.1341.0033.56ATOM4428OWATW12646.1441.450−7.2791.0034.78ATOM4429OWATW12744.10121.52516.6981.0039.31ATOM4430OWATW12853.3065.434−16.8381.0054.57ATOM4431OWATW12950.2501.20522.7401.0028.98ATOM4432OWATW13026.48519.155−29.9491.0029.98ATOM4433OWATW13124.70718.542−27.8221.0037.35ATOM4434OWATW13267.7105.56721.8961.0029.04ATOM4435OWATW13345.674−4.05219.8401.0036.16ATOM4436OWATW13424.22025.124−21.0681.0034.59ATOM4437OWATW13561.59817.68013.5401.0042.71ATOM4438OWATW13649.468−7.11025.3101.0038.94ATOM4439OWATW13766.91111.23412.4291.0037.05ATOM4440OWATW13857.1482.73730.8961.0048.38ATOM4441OWATW13934.4899.771−18.4671.0030.91ATOM4442OWATW14032.76021.1324.3041.0029.66ATOM4443OWATW14149.857−2.000−1.2971.0039.89ATOM4444OWATW14254.890−1.41127.2071.0047.87ATOM4445OWATW14364.17215.67532.9931.0036.07ATOM4446OWATW14455.868−7.470−4.5551.0042.27ATOM4447OWATW14544.77621.855−19.0091.0046.18ATOM4448OWATW14681.8429.12442.1121.0041.17ATOM4449OWATW14765.89112.18446.9001.0041.27ATOM4450OWATW14861.870−0.69432.6181.0036.54ATOM4451OWATW14953.665−22.42314.1141.0045.13ATOM4452OWATW15070.406−11.5099.1531.0039.16ATOM4453OWATW15157.27224.770−5.4651.0053.97ATOM4454OWATW15276.93213.05243.7141.0034.28ATOM4455OWATW15346.722−10.27121.6291.0039.60ATOM4456OWATW15471.871−14.77914.8841.0041.12ATOM4457OWATW15575.221−2.49033.6751.0036.01ATOM4458OWATW15679.5388.21641.3121.0039.15ATOM4459OWATW15737.416−3.7065.7621.0038.40ATOM4460OWATW15835.51715.31019.6201.0036.39ATOM4461OWATW15951.2375.7315.7851.0034.79ATOM4462OWATW16051.381−1.63226.2111.0044.45ATOM4463OWATW16143.46616.232−32.0071.0052.60ATOM4464OWATW16275.66212.25740.2221.0038.37ATOM4465OWATW16332.057−13.02610.7081.0039.45ATOM4466OWATW16444.3460.0726.4681.0036.40ATOM4467OWATW16552.324−2.560−1.7041.0046.60ATOM4468OWATW16657.8618.649−15.4581.0041.61ATOM4469OWATW16767.132−5.04415.2571.0040.23ATOM4470OWATW16859.264−1.19731.5881.0051.30ATOM4471OWATW16951.8353.34623.0211.0039.67ATOM4472OWATW17057.419−5.177−4.4431.0035.72ATOM4473OWATW17148.62711.77520.7701.0047.02ATOM4474OWATW17264.778−5.26325.3211.0034.04ATOM4475OWATW17321.64411.926−2.4231.0035.54ATOM4476OWATW17440.3450.58113.6711.0059.11ATOM4477OWATW17565.019−5.44032.7981.0040.87ATOM4478OWATW17644.228−7.2024.4741.0039.61ATOM4479OWATW17783.71910.00040.2771.0042.80ATOM4480OWATW17868.408−7.591−0.4781.0038.18ATOM4481OWATW17963.973−9.992−4.7551.0051.42ATOM4482OWATW18039.7267.902−27.1891.0049.92ATOM4483OWATW18155.0440.850−6.8111.0051.09ATOM4484OWATW18225.4241.610−6.3151.0030.30ATOM4485OWATW18325.65520.392−3.8701.0043.57ATOM4486OWATW18443.760−10.33315.0541.0039.92ATOM4487OWATW18546.38319.180−9.5971.0033.30ATOM4488OWATW18657.9249.404−18.1201.0044.22ATOM4489OWATW18758.234−16.4510.3081.0036.17ATOM4490OWATW18838.059−19.85911.8171.0032.02ATOM4491OWATW18942.34923.6030.0691.0055.22ATOM4492OWATW19062.1170.30141.0591.0047.46ATOM4493OWATW19139.14634.0966.3331.0035.61ATOM4494OWATW19252.021−17.6411.7231.0036.52ATOM4495OWATW19330.40515.315−12.1401.0040.90ATOM4496OWATW19456.5896.376−25.1371.0050.29ATOM4497OWATW19532.29221.747−31.4181.0030.10ATOM4498OWATW19625.93226.262−31.8761.0033.19ATOM4499OWATW19744.25327.1690.6071.0041.25ATOM4500OWATW19831.98518.70210.8981.0043.36ATOM4501OWATW19966.10414.5519.6661.0042.15ATOM4502OWATW20065.40014.44748.3841.0054.11ATOM4503OWATW20123.16426.745−32.3501.0043.78ATOM4504OWATW20236.449−19.5299.7751.0056.52ATOM4505OWATW20337.9559.830−30.7171.0042.18ATOM4506OWATW20480.612−6.61230.3541.0058.09ATOM4507OWATW20542.193−5.1773.6411.0053.40ATOM4508OWATW20634.84619.253−0.4411.0043.51ATOM4509OWATW20755.615−2.982−4.2311.0046.41ATOM4510OWATW20851.6254.220−8.5191.0045.10ATOM4511OWATW20925.7398.524−24.9421.0036.13ATOM4512OWATW21068.74717.31421.0661.0043.56ATOM4513OWATW21184.6663.98947.3391.0056.35ATOM4514OWATW21239.12528.4720.8511.0043.49ATOM4515OWATW21340.758−6.4361.1261.0043.08ATOM4516OWATW21465.742−7.67325.2601.0039.84ATOM4517OWATW21568.113−7.01426.2681.0044.06ATOM4518OWATW21650.29224.666−37.8031.0047.27ATOM4519OWATW21776.215−4.70932.4211.0035.98ATOM4520OWATW21828.73231.945−22.0561.0033.29ATOM4521OWATW21974.21814.10034.9121.0076.11ATOM4522OWATW22057.9610.45128.0741.0047.45ATOM4523OWATW22132.59010.932−11.1111.0049.96ATOM4524OWATW22251.203−19.72211.4981.0041.52ATOM4525OWATW22355.448−14.143−4.6331.0036.90ATOM4526OWATW22421.98123.670−26.9541.0035.03ATOM4527OWATW22538.572−13.6687.5791.0039.66ATOM4528OWATW22656.707−16.58126.3161.0035.78ATOM4529OWATW22770.2252.51946.3171.0045.99ATOM4530OWATW22836.49821.58514.1261.0033.98ATOM4531OWATW22961.790−13.520−4.5141.0050.15ATOM4532OWATW23064.989−1.58430.3031.0036.47ATOM4533OWATW23138.22927.18810.2181.0045.56ATOM4534OWATW23267.835−7.7295.0831.0034.03ATOM4535OWATW23345.67422.66318.8011.0065.84ATOM4536OWATW23443.579−5.42817.8821.0043.49ATOM4537OWATW23564.2215.06746.8601.0041.97ATOM4538OWATW23672.46918.80443.0001.0036.08ATOM4539OWATW23743.1803.60916.5741.0059.75ATOM4540OWATW23834.12116.290−13.4991.0046.11ATOM4541OWATW23962.03717.69320.1221.0050.69ATOM4542OWATW24037.37610.472−16.2341.0045.81ATOM4543OWATW24126.43122.009−0.2331.0046.92ATOM4544OWATW24225.31012.750−11.9781.0050.59ATOM4545OWATW24319.6719.916−3.7081.0049.70ATOM4546OWATW24438.18621.70316.9671.0035.43ATOM4547OWATW24540.977−0.520−8.9921.0051.53ATOM4548OWATW24617.26417.1381.4361.0065.65ATOM4549OWATW24759.212−16.788−2.4011.0043.21ATOM4550OWATW24877.330−11.4347.8521.0051.89ATOM4551OWATW24922.90825.131−34.6281.0044.65ATOM4552OWATW25037.2722.05920.9501.0042.62ATOM4553OWATW25178.365−12.40610.0871.0055.28ATOM4554OWATW25231.17317.182−10.2521.0047.60ATOM4555OWATW25348.516−12.376−1.8831.0033.36ATOM4556OWATW25443.94018.919−6.0221.0054.48ATOM4557OWATW25530.6103.06218.1041.0046.62ATOM4558OWATW25672.3642.03211.8811.0060.78ATOM4559OWATW25736.491−6.1726.6301.0048.36ATOM4560OWATW25865.789−10.19131.7311.0042.15ATOM4561OWATW25959.43815.95721.7201.0040.75ATOM4562OWATW26031.76620.3457.9401.0041.46ATOM4563OWATW26138.17522.6689.7401.0036.51ATOM4564OWATW26269.73120.76638.8551.0045.16ATOM4565OWATW26325.83432.385−27.9301.0039.41ATOM4566OWATW26470.140−4.3833.3161.0042.01ATOM4567OWATW26517.68628.637−27.5971.0036.50ATOM4568OWATW26630.49810.39717.9791.0038.49ATOM4569OWATW26741.55217.448−14.7931.0045.70ATOM4570OWATW26843.965−4.26715.6841.0047.33ATOM4571OWATW26924.24723.631−0.3771.0052.61ATOM4572OWATW27039.43916.949−2.0451.0040.49ATOM4573OWATW27149.37423.2943.4131.0046.56ATOM4574OWATW27239.8728.421−18.1971.0045.41ATOM4575OWATW27346.466−1.2757.2391.0047.88ATOM4576OWATW27429.01938.205−20.3001.0061.46ATOM4577OWATW27569.3751.40913.4441.0043.48ATOM4578OWATW27672.2073.73229.3861.0040.43ATOM4579OWATW27739.71237.1700.0511.0039.08ATOM4580OWATW27848.094−1.92910.6391.0035.23ATOM4581OWATW27946.176−0.00710.0701.0057.82ATOM4582OWATW28034.06014.226−7.6941.0047.69ATOM4583OWATW28166.985−1.45815.2231.0040.31ATOM4584OWATW28269.909−11.2266.3821.0054.99ATOM4585OWATW28327.68122.8958.7331.0041.91ATOM4586OWATW28444.274−3.0929.3311.0047.80ATOM4587OWATW28535.72614.777−5.4591.0063.96ATOM4588OWATW28636.35513.676−2.2141.0051.47ATOM4589OWATW28745.2627.20717.4151.0054.68ATOM4590OWATW28868.18520.75643.2301.0051.92ATOM4591OWATW28961.04516.18910.8921.0047.39ATOM4592OWATW29037.94829.641−14.2171.0051.54ATOM4593OWATW29125.7521.73216.5711.0050.52ATOM4594OWATW29221.6514.5095.8781.0055.37ATOM4595OWATW29357.8263.99244.6631.0046.21ATOM4596OWATW29466.10319.73140.1301.0039.58ATOM4597OWATW29546.4794.70717.5421.0044.15ATOM4598OWATW29671.219−3.4220.4741.0042.17ATOM4599OWATW29739.8812.90414.5911.0039.80ATOM4600OWATW29856.54316.79718.5841.0046.72ATOM4601OWATW29961.789−18.9992.2061.0057.02ATOM4602OWATW30042.70510.878−13.3121.0041.71ATOM4603OWATW30169.4327.5096.3991.0056.46ATOM4604OWATW30250.3991.771−8.2081.0046.36ATOM4605OWATW30380.7078.59732.4361.0057.84ATOM4606OWATW30435.950−3.190−6.6171.0047.01ATOM4607OWATW30563.19113.66310.3381.0047.69ATOM4608OWATW30632.74617.04516.8821.0038.37ATOM4609OWATW30755.79522.081−3.1211.0045.39ATOM4610OWATW30852.917−15.266−5.0841.0058.04ATOM4611OWATW30932.99020.281−2.7051.0041.15ATOM4612OWATW31065.221−0.52113.3731.0050.04ATOM4613OWATW31131.4458.146−16.6401.0047.12ATOM4614OWATW31270.526−1.084−1.0471.0043.90ATOM4615OWATW31367.588−6.36321.9001.0057.15ATOM4616OWATW31466.096−4.68620.2421.0069.24ATOM4617OWATW31547.29223.33713.9671.0042.45ATOM4618OWATW31677.697−6.69046.8641.0061.61ATOM4619OWATW31757.13418.189−19.8021.0061.48ATOM4620OWATW31856.6156.099−16.2591.0055.28ATOM4621OWATW31970.75917.12750.2841.0046.60ATOM4622OWATW32072.021−17.2835.6941.0053.07ATOM4623OWATW32123.7294.269−4.4491.0058.06ATOM4624OWATW32222.13820.117−24.4921.0037.83ATOM4625OWATW32340.52613.448−0.0631.0054.95ATOM4626OWATW32428.034−4.58623.4211.0050.98ATOM4627OWATW32538.92016.623−33.3911.0053.48ATOM4628OWATW32677.040−7.47627.6161.0073.56ATOM4629OWATW32768.678−0.07528.9981.0051.90ATOM4630OWATW32846.5057.743−11.6641.0043.38ATOM4631OWATW32943.65718.299−3.5141.0020.00ATOM4632OWATW33040.59613.269−4.3541.0020.00ATOM4633OWATW33166.428−1.40417.8471.0020.00ATOM4634OWATW33241.58419.897−1.7031.0020.00ATOM4635OWATW33341.69422.971−4.2741.0020.00ATOM4636OWATW33467.9973.76415.5411.0020.00ATOM4637OWATW33560.53718.2862.0681.0020.00ATOM4638OWATW33656.44720.42810.7161.0020.00ATOM4639OWATW33755.55722.5469.2461.0020.00ATOM4640OWATW33858.17916.183−0.7491.0020.00ATOM4641OWATW33958.88716.112−3.9161.0020.00ATOM4642OWATW34063.50911.3512.8061.0020.00ATOM4643OWATW34162.71614.2961.1511.0020.00ATOM4644OWATW34239.563−4.27212.9711.0020.00ATOM4645OWATW34339.743−6.34611.5921.0020.00ATOM4646OWATW34444.345−8.7829.2821.0020.00ATOM4647OWATW34538.126−6.9494.9251.0020.00ATOM4648OWATW34641.558−9.5682.4231.0020.00ATOM4649OWATW34746.133−8.864−1.1321.0020.00ATOM4650OWATW34842.43112.58219.5131.0020.00ATOM4651OWATW34939.8173.70921.5891.0020.00ATOM4652OWATW35040.5355.54420.1191.0020.00ATOM4653OWATW35141.4678.09020.9811.0020.00ATOM4654OWATW35261.46916.879−5.6281.0020.00ATOM4655OWATW35357.52213.280−9.6761.0020.00ATOM4656OWATW35457.2759.042−5.4261.0020.00ATOM4657OWATW35559.3275.417−6.0851.0020.00ATOM4658OWATW35652.962−4.323−3.1791.0020.00ATOM4659OWATW35736.344−8.9097.9791.0020.00ATOM4660OWATW35842.39130.320−15.4181.0020.00ATOM4661OWATW35952.35418.876−21.6571.0020.00ATOM4662OWATW36085.5102.05939.9341.0020.00ATOM4663OWATW36186.8954.06837.8221.0020.00ATOM4664OWATW36281.6108.01530.1061.0020.00ATOM4665OWATW36381.6007.77349.3921.0020.00ATOM4666OWATW36476.4149.98852.5051.0020.00ATOM4667OWATW36567.8978.77849.3461.0020.00ATOM4668OWATW36663.8582.43646.8001.0020.00ATOM4669OWATW36771.9531.09648.1381.0020.00ATOM4670OWATW36889.873−11.64835.8081.0020.00ATOM4671OWATW36988.460−12.81338.0041.0020.00ATOM4672OWATW37091.761−9.66935.9281.0020.00ATOM4673OWATW37188.580−15.36738.4751.0020.00ATOM4674OWATW37276.861−9.54344.3481.0020.00ATOM4675OWATW37374.471−6.74345.2101.0020.00ATOM4676OWATW37479.402−2.42446.7541.0020.00ATOM4677OWATW37575.647−0.12249.7781.0020.00ATOM4678OWATW37677.7521.58449.4111.0020.00ATOM4679OWATW37737.468−4.58921.3731.0020.00ATOM4680OWATW37845.334−7.73521.7161.0020.00ATOM4681OWATW37946.136−5.29922.5881.0020.00ATOM4682OWATW38043.144−7.23220.4231.0020.00ATOM4683OWATW38142.129−4.77520.9881.0020.00ATOM4684OWATW38247.659−14.00024.4991.0020.00ATOM4685OWATW38341.892−6.83415.6321.0020.00ATOM4686OWATW38442.961−8.39813.8681.0020.00

[0281]

2

TABLE 2

Composition of defined minimal culture medium for selenium-containing PS. All components were filter-

sterilized through 0.22 μm filters, except where indicated.

Compound
Stock conc.
Volume
Comments

M9 mediuma
1

250
ml
Autoclaved.

MgSO4
1
M
250
μl
Autoclaved separately from M9 medium to avoid

precipitation.

D-glucose
4%
w/v
25
ml
Not autoclaved, since that caused glucose to

caramelize (yellow colour); filter sterilized instead.

Thiamine
0.5%
w/v
25
μl
Prepared stock and stored at −20° C.; since repeated

cycles of freeze and thaw do not damage it.

FeSO4
4.2
g/l
250
μl
Prepared stock and stored at −20° C., to prevent

oxidation.

Ampicillin
100
mg/ml
250
μl
Filter sterilized and stored as aliquots - cycles of

freeze and thaw were avoided.

IPTG
70
mg/ml
250
μl

L-arginine
2.53%
w/v
5
ml
Supplemented for AT1371 deficiency; prepared

together as single stock.

L-histidine
0.31%
w/v

L-proline
4.6%
w/v

Adenine
1.35%
w/v

L-lysine
12.5
g/l
2
ml
Cocktail for methionine pathway inhibition;

prepared as one stock. Final concentrations

were 100 and 50 mg/l respectively.

L-phenylalanine
12.5
g/l

L-threonine
12.5
g/l

L-isoleucine
6.25
g/l

L-leucine
6.25
g/l

L-valine
6.25
g/l

L-seleno-methionine
Final conc: 50 mg/l
—
No need to sterilise, to minimise risk of oxidation.

Dissolved in water directly in bottle in which

supplied, then added.

a
Sambrook, J., Fritsch, E. F. & Maniatis, T. (1989). Molecular cloning: a laboratory manual, 2nd ed. Cold Spring Harbour Laboratory Press, Cold Spring Harbor, N. Y.

[0282]

3

TABLE 3

Crystallographic refinement

No. reflexions (test set)
77 294 (4062)
Test set is excluded from refinement for cross-validation

No. restraints
15 730
Restraints in TNT with a weight assigned

No. parameters
20 236

Weight for geom. restraints (TNT)
3

Final model parameters

Residues
566

Hetero
1 Tris, 2 ethanediol

No. water molecules
622

No. non-hydrogen atoms
5059

Resolution range (Å)
45-1.7

Refinement convergence

Rfree
24.9
Rfactor calculated using test reflexions

Rfactor
22.6
Rfactor =Σh||Fohs|− |Fcalc||/Σh|Fohs|, w/o test reflexions.

DDQ (score, ranking) UFO
0.71 (bottom 25%)
“Unassigned positive Feature left-Over score”

DDQ-R
15.2 (bottom 25%)
Ratio of Shift and Water peak contributions.

Average B-factor, subunit A (Å2)
33.9

subunit B (Å2)
36.4

waters (Å2)
47.8

Wilson distribution Bfactor (Å2)
28.0

Model quality

Ramachandran plot
% residues in most favoured region
92.2

% residues in generously-allowed region
7.4

No. residues in disallowed region
0

Rms deviation from ideal
Covalent bond lengths (Å)
0.018

(“root mean square”)
Bond angles (°)
1.41

Planar groups (Å)
0.007

Procheck criteria
% bond lengths outside expected limits
2.6

% bond angles outside expected limits
3.1

% planar groups outside expected limits
1.0

WhatCheck criteria
No. unsaturated H-bonds
2

No. residues in unusual environments
14

[0283]

4

TABLE 4

Residues lining the PS binding pockets

Val27

Pro28

Thr29

Met30

Gly31

Asn32

Leu33

His34

Asp35

Gly36

His37

Lys39

Leu40

Ser54

Phe56

Asn58

Gln61

Phe62

Tyr71

Phe91

Pro93

Ile98

Leu118

Glu119

His126

Phe127

Val130

Ile133

Val134

Lys136

Leu137

Leu140

Cys147

Phe148

Gly149

Glu150

Lys151

Asp152

Phe153

Gln154

Gln155

Leu156

Ile159

Ile172

Val175

Pro176

Ile177

Met178

Arg179

Leu184

Ala185

Leu186

Ser187

Ser188

Arg189

Asn190

Asp242

Leu251

Leu264

Val265

Ala266

Arg273

Leu274

Ile275

Asp276

Asn277

	Number	Date	Country
Parent	09659759	Sep 2000	US
Child	10113948	Apr 2002	US

Crystal structure

Information

Publication Number

Date Filed

Date Published

Inventors

CPC

US Classifications

International Classifications

Abstract

Description

Claims

Priority Claims (1)

RELATED APPLICATIONS

Continuation in Parts (1)