FIELD OF THE INVENTION
The present invention relates to a recombinant form of c-Abl, in particular, the three-dimensional structure of this protein in a catalytically active conformation. The invention further relates to the use of the three-dimensional structure of c-Abl disclosed herein for identifying and designing ligands or low molecular weight compounds which inhibit the tyrosine kinase activity of c-Abl.
BACKGROUND OF THE INVENTION
Human c-Abl is a structurally complex 145 kDa protein possessing three SRC homology domains (SH1-SH3), located towards the amino terminus. The tyrosine kinase activity of c-Abl is normally tightly regulated by the phosphorylation/de-phosphorylation of residues Tyr245, Tyr412 and Ser465 (isoform B) or Tyr226, Tyr393 and Ser446 (isoform A), together with a number of inter- and intra-molecular interactions. A recent structure of c-Abl in the assembled inactive state shows that critical interactions between the SH2 domain and the kinase domain depend upon a conformational change induced by the binding of myristate within the C-terminal lobe of the kinase domain. See Nagar et al., Cell, Vol. 112, pp. 859-871 (2003).
Kinases can adopt distinct conformations, in which there are large variations in the size and shape of the ATP pocket. See Huse and Kuriyan, Cell, Vol. 109, pp. 275-282 (2002). The crystal structure of STI571 (GLEEVEC) in complex with Abl kinase reveals that the drug targets an inactive conformation of the kinase. In addition to occupying the adenosine sub-site of the ATP pocket, and due to the small size of Thr315, the inhibitor is able to reach past this residue which contributes to the shape of the hydrophobic pocket used to design selectivity into kinase inhibitors, and occupy the space left by the conformational change of the DFG motif. This change is required for the tight binding of STI571. A negative aspect of this type of binding is that inhibitors, such as STI571 are exposed to residues that are neither involved in binding ATP, nor necessary for the function of the enzyme. These residues can be mutated to give changes in structure that prevent STI571 binding without losing enzyme activity, leading to resistance. Thus, in the case of the treatment of advanced chronic myelogenous leukemia (accelerated or blast crisis phase) or of acute lymphoblastic leukemia, patients frequently develop resistance to STI571 therapy and relapse after initially responding to treatment. In the majority of relapsed patients, resistance is the result of point mutations in the Abl kinase domain of the Bcr-Abl protein. These mutant forms of Bcr-Abl are desensitized towards inhibition by STI571, allowing clonal expansion of Ph+cells resistant to the drug. Following the initial findings of Gorre et al. who first isolated the Thr315Ile mutant [see Gorre et al., Science, Vol. 293, pp. 876-880 (2001), studies in which the Bcr-Abl kinase domains from STI571-resistant patients were sequenced revealed more than 30 distinct mutations. Cells are able to generate these mutant forms of Bcr-Abl, since the point mutations in the Abl tyrosine kinase domain do not impede the binding of ATP to the catalytically active conformation of the enzyme, nor hinder the catalytic activity of the active conformation. However, in the case of a drug molecule which binds to the catalytically active ATP-binding conformation to inhibit the kinase, there would be far less scope for drug-resistant, functionally competent mutant forms of the enzyme to undergo clonal expansion, leading to disease progression.
The crystal structure of a complex between PD173955, an inhibitor of Abl kinase, and the kinase domain of Abl has been published and reveals that the ligand binds within the adenine-binding site via two H-bonds and a range of van der Waals interactions. See Nagar et al., Cancer Res, Vol. 62, pp. 4236-4243 (2002). Although this complex has a structure that resembles the catalytically active conformation of other kinases, the DFG motif is in an inactive conformation unsuitable for optimal binding of ATP. See Cowan-Jacob et al., Mini Rev Med Chem, Vol. 4, pp. 285-299 (2004).
It is therefore clear that additional information regarding the conformation of active and inactive forms of c-Abl is necessary to gain a better understanding of this tyrosine kinase and to find ways to inhibit its function when associated with debilitating disease states. To that end, the present invention describes for the first time to our knowledge the three dimensional structure of recombinant human c-Abl possessing a DFG motif in an active conformation determined by crystallization of c-Abl and it is demonstrated herein that this structural information may be used for identifying and/or designing inhibitors of c-Abl with therapeutic usefulness.
SUMMARY OF THE INVENTION
The present invention provides the three-dimensional structure of c-Abl comprising a DFG motif in an active conformation thereby enabling the identification and design of ligands or low molecular weight molecules which may bind to c-Abl, particularly inhibitors of c-Abl.
In one aspect of the invention, a crystal of c-Abl comprising a unit cell with dimensions of a=182.6 Å, b=58.3 Å, c=104.0 Å, beta=119.2 o, with space group C2 is provided.
In another aspect of the invention, a three-dimensional structure of c-Abl comprising the atomic structure coordinates of Table 6 is provided.
In yet another aspect, a crystal of c-Abl comprising an active conformation of the DFG motif is provided.
In a further aspect of the invention, a crystal of c-Abl in which at least one ligand or low molecular weight compound is bound to c-Abl is provided.
In yet another aspect of the invention, a computer readable medium comprising data storage material encoded with computer readable data wherein said data comprises the atomic coordinates of c-Abl as disclosed in Table 6 is provided.
In another aspect, the invention provides a method of determining the three-dimensional structure of c-Abl comprising:
- (a) crystallisation of c-Abl, the amino acid sequence of which comprises SEQ ID NO. 4, or a mutant, fragment or homologue thereof; and
- (b) utilizing the atomic coordinates disclosed in Table 6 in whole or in part to determine the three-dimensional structure of said polypeptide.
In a further aspect, the invention provides a method of determining the three-dimensional structure of a complex comprising c-Abl, the amino acid sequence of which comprises SEQ ID NO. 4, or a mutant, fragment or homologue thereof, bound to at least one ligand comprising:
- (a) obtaining x-ray diffraction data for crystals of the complex; and
- (b) utilizing the atomic coordinates disclosed in Table 6 in whole or in part to define the three-dimensional structure of the complex.
In another aspect, the invention provides a method of identifying a ligand or low molecular weight compound that binds to c-Abl comprising:
- (a) utilizing the three dimensional structure of c-Abl derived in whole or in part from the set of atomic coordinates in Table 6 to identify a potential ligand or low molecular weight compound that binds to c-Abl; and
- (b) selecting those ligands or low molecular weight compounds that bind to c-Abl.
In another aspect of the invention, a method of identifying a ligand or low molecular weight compound that selectively binds to c-Abl is provided comprising:
- (a) utilizing the three dimensional structure of c-Abl derived in whole or in part from the set of atomic coordinates in Table 6 to identify a potential ligand or low molecular weight compound that binds selectively to c-Abl and to no other tyrosine kinase; and
- (b) selecting only those ligands or low molecular weight compounds which bind selectively to c-Abl and to no other tyrosine kinase.
In another aspect of the invention, a method of designing a ligand or low molecular weight compound capable of binding to c-Abl is provided comprising:
- (a) using the atomic coordinates of Table 6 in whole or in part to determine the three dimensional structure of c-Abl;
- (b) screening said c-Abl with candidate ligands or low molecular weight compounds to determine which bind to c-Abl;
- (c) selecting those ligands or low molecular weight compounds which bind to c-Abl; and
- (d) modifying those ligands or low molecular weight compounds which bind to maximize physical properties, such as solubility, affinity, specificity or potency.
In another aspect of the invention, a method of designing a ligand or low molecular weight compound capable of binding selectively to c-Abl is provided comprising:
- (a) using the atomic coordinates disclosed in Table 6 in whole or in part to determine the three dimensional structure of c-Abl;
- (b) screening said c-Abl with candidate ligands or low molecular weight compounds to determine which selectively bind to c-Abl and;
- (c) selecting those ligands or low molecular weight compounds which selectively bind to c-Abl; and
- (d) modifying those ligands or low molecular weight compounds which bind to maximize physical properties, such as solubility, affinity, specificity or potency.
In preferred embodiments of this invention, the candidate ligands or low molecular weight compounds are screened and designed in silico.
DETAILED DESCRIPTION OF THE INVENTION
The term “unit cell”, according to the invention, refers to the basic shape block. The entire volume of a crystal is constructed by regular assembly of such blocks. Each unit cell comprises a complete representation of the unit of pattern, the repetition of which builds up the crystal.
The term “space group”, according to the invention, refers to the arrangement of symmetry elements of a crystal.
The term “ligand”, according to the invention, refers to a molecule or group of molecules that bind to one or more specific sites of c-Abl. Preferred are ligands that selectively bind to the active site of c-Abl. Ligands according to the invention are preferably low molecular weight molecules.
The term “low molecular weight compound” or “low molecular weight molecules”, according to the invention, refers to preferably organic compounds generally having a molecular weight less than about 1000, more preferably less than about 600. Most preferably, said low molecular weight compounds or ligands selectively inhibit the biological activity of c-Abl.
The term “selective binding” refers to the ability of a ligand or low molecular weight compound to bind to c-Abl but not to any other tyrosine kinase.
The term “in silico” or an “in silico screen”, as used herein, refers to computational or computer methodologies and modeling to predict, e.g., protein function or protein-protein, protein-ligand interaction.
The “DFG motif”, as referred to herein, relates to a stretch of amino acids on the c-Abl protein, e.g., the human form of c-Abl as disclosed in Swiss Prot Accession No. P00519, Isoform 1A) (SEQ ID NO. 1) from amino acids 381-383 that is highly-conserved among protein kinases. The aspartate group (D) from this motif is necessary for the function of the protein because it is involved in positioning magnesium ions and the phosphate groups of ATP correctly for catalysis. An “active DFG motif conformation” refers to the state in which the Phe residue of the motif is buried in a hydrophobic pocket in the groove between the N-terminal, e.g., residues Met290 and Ile293; and C-terminal lobes, e.g., residues His362 and Ala380, of the kinase. See Yamaguchi and Hendrickson, Nature, Vol. 384, pp. 484-489 (1996). This is in contrast to an inactive conformation where the Phe residue, and or other residues, such as the Asp are flipped out in the case of Phe382 [see Schindler et al., Science, Vol. 289, pp. 1938-1942 (2000)] or in the case of Asp [see Nagar et al. (2002), supra] and are therefore not correctly positioned for catalysis. An “optimum active DFG conformation” refers to an active DFG motif conformation with all residues, including those of this motif and the neighboring residues, e.g., Lys271, Glu286, Asp381, Asp363 and Asn368, in a conformation suitable for catalysis.
The terms “active” and “inactive” with regard to the conformation of the c-Abl protein refer to the conformation of the protein which has the DFG motif in the correct conformation for catalytic activity, the activation loop in an extended conformation such that main chain atoms do not traverse the substrate binding site, and Lys-271 and Glu-286 close enough within experimental error to form a salt bridge in the active site (“active”), whereas the inactive conformation can have any one or more of these components in a different conformation that is not suitable for activity (“inactive”). A “catalytically active conformation” refers to a conformational state of the c-Abl protein that is theoretically suitable for performing the kinase reaction based on similarity to structures of other kinases in the active state, e.g., the LCK kinase structure. See Yamaguchi and Hendrickson (1996), supra.
The term “activation loop” refers to a stretch of amino acid residues that starts from the DFG motif and finishes at residue Phe-401 in Abl kinase (SEQ ID NO. 1). In tyrosine kinases this region usually contains one or more tyrosines (Tyr-393 in Abl), that is or are phosphorylated for the kinase to achieve full catalytic activity.
While the sequence of the wild type form of human c-Abl as provided in Swiss Prot Accession No. P00519, Isoform 1A is utilized herein, it is contemplated that other forms and variants of c-Abl may be employed in the instant invention by one of skill in the art without undue experimentation.
In context of a c-Abl inhibitor, the terms “peptide” or “peptide derivative” are intended to embrace a “peptidomimetic” or “peptide analogue” which complement the three-dimensional structure of the binding site of c-Abl or can be designed with improved physical or chemical properties to bind with the three-dimensional binding site of the c-Abl as provided in the present invention.
The term “mutant” refers to possible differences within the wild-type sequence of c-Abl and/or the kinase domain sequence set forth in SEQ ID NO. 4 by deletion, insertion, extension or replacement of one or more selected amino acids.
According to the present invention, the term “mutant” also refers to a polypeptide, whose amino acid sequence differs from the wild type sequence or the kinase domain sequence given in SEQ ID NO.4 by deletion, insertion, extension or preferably replacement of one or more selected amino acids. For example, a c-Abl mutant of the present invention is preferably at least 50% homologous to the wild type sequence, more preferably at least 80% homologous to the wild type sequence, most preferably at least 90% homologous to the wild type sequence.
An “N-terminal extension” of c-Abl, according to the invention, comprises the addition of amino acids at the N-terminus of the full-length c-Abl or a fragment thereof. For example, such N-terminal extension may include the addition of amino acids comprising a stretch of histidine residues that may be utilized to facilitate purification of the protein and which is later cleaved from the protein sequence.
c-Abl may be crystallizable with or without at least one ligand. According to the present invention, c-Abl crystals are stable if kept under suitable conditions. For example, the crystals are stable in their mother liquor at 4° C. for at least 3-4 weeks. Preferably, the crystals are cryo-cooled and stored in liquid nitrogen.
According to the invention, c-Abl may be prepared by methods well-known to one of skill in the art including, but not limited to, isolation from natural sources, e.g., cultured human cells or preferably by recombinant heterologous expression. Expression of recombinant c-Abl is achievable in eukaryotic or prokaryotic systems. For example, recombinant human c-Abl may be expressed in bacteria or Sf9 cells, e.g., as a Strep-tag fusion protein, a glutathione-S-transferase (GST) fusion protein, a histidine-tagged fusion protein or as an untagged protein. If desired, the fusion partner is removed before crystallization. The heterologously produced c-Abl to be used for crystallization is potentially biologically active. Such activity may be determined by morphological, biochemical or viability analysis well-known in the art.
Methods for the preparation of c-Abl mutants are commonly-known in the art. For example, c-Abl mutants may be prepared by expression of c-Abl DNA previously modified in its coding region by oligo-nucleotide directed mutagenesis.
In the present invention, purified c-Abl is preferably at least 90% homogeneous. Protein homogeneity is determinable according to analytical methods well-known in the art, e.g., sequence analysis, electrophoresis, spectroscopic or chromatographic techniques. The purified protein is potentially enzymatically active. Appropriate assays for determining c-Abl activity towards a suitable substrate, e.g., a natural substrate or a synthetic substrate, are known in the art. In one embodiment of the invention, at any step prior to crystallization c-Abl may be complexed with a low molecular weight compound or ligand which is capable of suitably binding to c-Abl. Preferred is a compound inhibiting c-Abl activity. Kinase inhibition is determinable employing assays known in the art. Suitable inhibitors include kinase inhibitors which act on the catalytic site to inhibit c-Abl activity.
Various methods of crystallization familiar to one of skill in the art can be used in the claimed invention including vapor diffusion, dialysis or batch crystallization. In vapor diffusion crystallization, a small volume, i.e., a few microliters, of protein solution is mixed with a solution containing a precipitant. This mixed volume is suspended over a well containing a small amount, i.e., about 0.15-1 mL, of precipitant. Vapor diffusion between the drop and the well will result in crystal formation in the drop.
The dialysis method of crystallization utilizes a semipermeable, size-exclusion membrane that retains the protein but allows small molecules, i.e., buffers and precipitants, to diffuse in and out. In dialysis, rather than concentrating the protein and the precipitant by evaporation, the precipitant is allowed to slowly diffuse through the membrane and reduce the solubility of the protein while keeping the protein concentration fixed.
The batch method generally involves the slow addition of a precipitant to an aqueous solution of protein until the solution just becomes turbid, at this point the container can be sealed and left undisturbed for a period of time until crystallization occurs. In the batch technique the precipitant and the target molecule solution are simply mixed. Supersaturation is achieved directly rather than by diffusion. Often the batch technique is performed under oil. The oil prevents evaporation and extremely small drops can be used. For this, the term “microbatch” is used. A modification of this technique is not to use paraffin oil (which prevents evaporation completely) but rather use silicone oil or a mixture of silicone and paraffin oils so that a slow evaporation is possible.
The claimed invention can encompass any and all methods of crystallization. One skilled in the art can choose any of such methods and vary the parameters such that the chosen method results in the desired crystals. Crystallization methods are also described in Crystallization of Biological Macromolecules, McPherson, Ed., Cold Spring Harbor Laboratory Press, NY (1999)—ISBN 0-87969-527-7, which is hereby incorporated by reference in its entirety.
One preferred method of crystallization of c-Abl involves mixing a c-Abl solution with a “reservoir buffer”, resulting in a lower concentration of the precipitating agent than necessary for crystal formation. For crystal formation, the concentration of the precipitating agent has to be increased, e.g., by addition of precipitating agent, e.g., by titration, or by allowing the concentration of precipitating agent to balance by diffusion between the crystallization buffer and a reservoir buffer. Under suitable conditions such diffusion of water or volatile precipitating agent occurs along the gradient of precipitating agent, e.g., between the reservoir buffer having a higher concentration of precipitating agent and the crystallization buffer having a lower concentration of precipitating agent. Diffusion may be achieved, e.g., by vapor diffusion techniques allowing diffusion of water in the common gas phase. Known techniques are, e.g., vapor diffusion methods, such as the “hanging drop” or the “sitting drop” method. In the vapor diffusion method a drop of crystallization buffer containing the protein is hanging above or sitting beside a much larger pool of reservoir buffer. Alternatively, the equilibration of the precipitating agent can be achieved through a semi-permeable membrane (dialysis method) that separates the crystallization buffer from the reservoir buffer and prevents dilution of the protein into the reservoir buffer.
Formation of c-Abl crystals can be achieved under various conditions, including the conditions disclosed herein, which are essentially determined based on the following parameters: pH, presence of salts and additives, precipitating agent, protein concentration and temperature. The pH may range, e.g., from about 4.0-10.0.
The present invention also relates to a computer readable medium having stored a model of the c-Abl crystal structure. In a preferred embodiment, said model is built from all or part of X-ray diffraction data using methodologies familiar to one of skill in the art. The atomic coordinates are shown in Table 6 appended hereto.
The present invention provides the structure coordinates of recombinant human c-Abl. The term “structure coordinates” or “atomic coordinates” refers to mathematical coordinates derived from the mathematical equations (Fourier transformation) related to the diffraction pattern obtained on a monochromatic beam of X-rays by the atoms (scattering centers) of a crystal comprising a c-Abl. The diffraction data are used to calculate an electron density map of the repeating unit of the crystal. The electron density maps are used to establish the positions of the individual atoms within the unit cell of the crystal.
Structural coordinates of a crystalline composition of this invention may be stored in a machine-readable form on a machine-readable storage medium, e.g., a computer hard drive, diskette, DAT tape, CD, DVD, etc., for display as a three-dimensional shape or for other uses involving computer-assisted manipulation of, or computation based on, the structural coordinates or the three-dimensional structures they define. For example, data defining the three dimensional structure of a protein of c-Abl, or portions or structurally similar homologues of such proteins, may be stored in a machine-readable storage medium, and may be displayed as a graphical three-dimensional representation of the protein structure, typically using a computer capable of reading the data from said storage medium and programmed with instructions for creating the representation from such data.
According to the present invention, a three-dimensional c-Abl model is obtainable from a crystal of c-Abl polypeptide, the amino acid sequence of which comprises SEQ ID NO. 4, or a mutant, fragment or homologue thereof. Such a model can be built or refined from all or part of the c-Abl structure data of the present invention using the X-ray diffraction coordinates, particularly the atomic structure coordinates of Table 6. Ideally, said models contemplated herein all possess a DFG motif in the active conformation.
The knowledge obtained from the three-dimensional model of c-Abl can be used in various ways. It can be used to identify chemical entities, e.g., small organic and bioorganic molecules, such as peptidomimetics and synthetic organic molecules that bind to c-Abl and preferably block or prevent a c-Abl mediated or associated process or event. Using the three-dimensional structure of c-Abl, the skilled artisan can construct a model of c-Abl. For example, every atom can be depicted as a sphere of the appropriate van der Waals radius, and a detailed surface map of c-Abl can be constructed.
Chemical entities that have a surface that mimics the accessible surface of the catalytic binding site of c-Abl can be constructed by those skilled in the art. By way of example, the skilled artisan can screen three-dimensional structural databases of compounds to identify those compounds that position appropriate functional groups in similar three-dimensional structural arrangement, then build combinatorial chemistry libraries around such chemical entities to identify those with high affinity to the catalytic binding site of c-Abl.
Ligands or small molecular compounds can be identified from screening compound databases or libraries and using a computational means to form a fitting operation to a binding site on c-Abl. The three-dimensional structure of c-Abl as provided in the present invention in whole or in part by the structural coordinates of Table 6, can be used together with various docking programs.
The potential inhibitory or binding effect of a chemical entity on c-Abl may be analyzed prior to its actual synthesis and testing by the use of computer-modeling, or “in silico”, techniques familiar to one of skill in the art. If the theoretical structure of the given chemical entity suggests insufficient interaction and association between it and c-Abl, the need for synthesis and testing of the chemical entity is obviated. However, if computer modeling indicates a strong interaction, the molecule may then be synthesized and tested for its ability to bind to c-Abl. Thus, expensive and time-consuming synthesis of inoperative compounds may be avoided.
An inhibitory or other binding compound of c-Abl may be computationally evaluated and designed by means of a series of steps in which chemical entities or fragments are screened and selected for their ability to associate with the individual binding sites of c-Abl. Thus, one skilled in the art may use one of several methods to screen chemical entities or fragments for their ability to associate with c-Abl. This process may begin by visual inspection of, e.g., the binding site on a computer screen based on the structural coordinates of Table 6 in whole or in part. Selected fragments or chemical entities may then be positioned in a variety of orientations, or “docked,” within the catalytic binding site of c-Abl. Docking may be accomplished using software, such as Quanta and SYBYL, followed by energy minimization and molecular dynamics with standard molecular mechanics force fields, such as CHARMM or AMBER. Specialized computer programs may be of use for selecting interesting fragments or chemical entities. These programs include, e.g., GRID, available from Oxford University, Oxford, UK; 5 MCSS or CATALYST, available from Molecular Simulations, Burlington, Mass.; AUTODOCK, available from Scripps Research Institute, La Jolla, Calif.; DOCK, available from University of California, San Francisco, Calif.; and XSITE, available from University College of London, UK.
Using molecular replacement to exploit a set of coordinates, such as those of Table 6 of the invention, the structure of a crystalline c-Abl or portion thereof can, e.g., be bound to one or more ligands or low molecular weight compounds to form a complex.
The term “molecular replacement” refers to a method that involves generating a preliminary structural model of a crystal whose structural coordinates are unknown, by orienting and positioning a molecule whose structural coordinates are known, e.g., the c-Abl coordinates within the unit cell of the unknown crystal, so as to best account for the observed diffraction pattern of the unknown crystal. Phases can then be calculated from this model, and combined with the observed amplitudes to give an approximated Fourier synthesis of the structure whose coordinates are unknown. This in turn can be subject to any of the several forms of refinement to provide a final accurate structure. Using the structural coordinates provided by this invention, molecular replacement may be used to determine the structural coordinates of a crystalline co complex, unknown ligand, mutant or homolog, or of a different crystalline form of c-Abl. Additionally, the claimed crystal and its coordinates may be used to determine the structural coordinates of a chemical entity that associates with c-Abl.
“Homology modeling” according to the invention involves constructing a model of an unknown structure using structural coordinates of one or more related proteins, protein domains and/or one subdomain. Homology modeling may be conducted by fitting common or homologous portions of the protein or peptide whose three dimensional structure is to be solved to the three-dimensional structure of homologous structural elements. Homology modeling can include rebuilding part or all of a three-dimensional structure by replacement of amino acids or other components by those of the related structure to be solved.
Molecular replacement according to the present invention uses a molecule having a known structure. The three-dimensional structure of c-Abl provided in whole or in part in Table 6 in a machine-readable form on a data-carrier can be used as a starting point to model the structure of an unknown crystalline sample. This technique is based on the principle that two molecules which have similar structures, orientations and positions in the unit cell diffract similarly. Molecular replacement involves positioning the known structure in the unit cell in the same location and orientation as the unknown structure. Once positioned, the atoms of the known structure in the unit cell are used to calculate the structure factors that would result from a hypothetical diffraction experiment. This involves rotating the known structure in the six dimensions (three angular and three spatial dimensions) until alignment of the known structure with the experimental data is achieved. This approximate structure can be fine-tuned to yield a more accurate and often higher resolution structure using various refinement techniques. For instance, the resultant model for the structure defined by the experimental data may be subjected to rigid body refinement in which the model is subjected to limited additional rotation in the six dimensions yielding positioning shifts of under about 5%. The refined model may then be further refined using other known refinement methods. The present invention also enables homologues and mutants of c-Abl and the solving of their crystal structure. Based on the three-dimensional structure of c-Abl as provided in the present invention and using the atomic coordinates of Table 6 in whole or in part, the effects of site-specific mutations can be predicted. More specifically, the structural information provided herein permits the identification of desirable sites for amino acid modification, particularly amino acid mutation resulting in substitutional, insertional or deletional variants. Such variants may be designed to have special properties, particularly properties distinct from wild-type c-Abl, such as altered catalytic activity. Substitutions, deletions and insertions may be combined to arrive at a desired variant. Such variants can be prepared by methods well-known in the art, e.g. starting from wild-type c-Abl or by de novo synthesis.
c-Abl may also crystallize in a form different from the one disclosed herein. The structural information provided, for example, in the wild type sequence (Swiss Prot Accession No. P00519, Isoform A) (SEQ. ID NO. 1), SEQ ID NO. 4 and Table 6 in whole or in part, is also useful for solving the structure of other crystal forms. Furthermore, it may serve to solve the structure of a c-Abl mutant, a c-Abl co-complex or a sufficiently homologous protein.
The c-Abl structural information provided herein is useful for the design of ligands or small molecule compounds which are capable of selectively interacting with c-Abl and thereby specifically modulating the biological activity of c-Abl. In particular, the coordinates disclosed herein reflect catalytically active c-Abl possessing an active DFG motif conformation suitable for optimum binding of ATP. Furthermore, this information can be used to design and prepare c-Abl mutants, e.g., mutants with altered catalytic activity, model the three-dimensional structure and solve the crystal structure of proteins, such as c-Abl homologues, c-Abl mutants or c-Abl co-complexes, involving, e.g., molecular replacement.
Preferred is a method for designing a c-Abl inhibitor which interacts at the active binding site possessing the optimum active DFG conformation. The present invention may also be used to design ligands or low molecular weight compounds which specifically inhibit c-Abl and which specifically do not bind to other tyrosine kinases.
One approach enabled by this invention is the use of the structural coordinates of c-Abl to design chemical entities that bind to or associate with c-Abl and alter the physical properties of the chemical entities in different ways. Thus, properties such as, e.g., solubility, affinity, specificity, potency, on/off rates or other binding characteristics may all be altered and/or maximized. One may design desired chemical entities by probing a c-Abl crystal comprising c-Abl with a library of different entities to determine optimal sites for interaction between candidate chemical entities and c-Abl. For example, high-resolution X-ray diffraction data collected from crystals saturated with solutes allows the determination of where each type of solute molecule adheres. Small molecules that bind tightly to those sites can then be designed and synthesized and tested for the desired activity. Once the desired activity is obtained, the molecule can be further altered to maximize desired properties.
The invention also contemplates computational screening of small-molecule databases or designing of chemical entities that can bind in whole or in part to c-Abl. They may also be used to solve the crystal structure of mutants, co-complexes or the crystalline form of any other molecule homologous to, or capable of associating with, at least a portion of c-Abl. One method that may be employed for this purpose is molecular replacement. An unknown crystal structure, which may be any unknown structure, such as, e.g., another crystal form of c-Abl, a c-Abl mutant or peptide or a co-complex with c-Abl, or any other unknown crystal of a chemical entity that associates with c-Abl that is of interest, may be determined using the whole of part of the structural coordinates set forth in Table 6. This method provides an accurate structural form for the unknown crystal far more quickly and efficiently than attempting to determine such information without the invention herein.
In one preferred embodiment of the invention, candidate ligands are screened in silico. The information obtained can be used to obtain specific inhibitors of c-Abl. For example, an inhibitor which inhibits only c-Abl but not other tyrosine kinases.
In another preferred embodiment of the invention, a method is provided to design ligands which inhibit the activity of c-Abl. In a preferred embodiment, a method is provided to design a selective inhibitor which is specific for only c-Abl and not for other tyrosine kinases.
The design of chemical entities that inhibit c-Abl generally involves consideration of at least two factors. First, the chemical entity must be capable of physically or structurally associating with c-Abl, preferably at the catalytic site of c-Abl. The association may be any physical, structural or chemical association, such as, e.g., covalent or non-covalent binding, or van der Waals, hydrophobic or electrostatic interactions. Second, the chemical entity must be able to assume a conformation that allows it to associate with c-Abl, preferentially at the catalytic site of c-Abl possessing the DFG motif for optimum ATP binding as reflected in the coordinates for c-Abl disclosed herein. Although not all portions of the chemical entity will necessarily participate in the association with c-Abl, those non-participating portions may still influence the overall conformation of the molecule. This in turn may have a significant impact on the desirability of the chemical entity. Such conformational requirements include the overall three-dimensional structure and orientation of the chemical entity in relation to all or a portion of the binding site.
Once a compound has been designed or selected by the above methods, the efficiency with which that compound may bind to c-Abl may be tested and modified for the maximum desired characteristic(s) using computational or experimental evaluation. Various parameters can be maximized depending on the desired result. These include, but are not limited to, specificity, affinity, on/off rates, hydrophobicity, solubility and other characteristics readily identifiable by the skilled artisan.
The present invention also relates to identification of compounds which inhibit c-Abl activity. In particular, said compounds are useful in preventing or treating disorders mediated by c-Abl, or variants thereof, e.g., proliferative diseases, such as CML and GIST in which an aberrant BCR-ABL hybrid is implicated, as well as other nonproliferative diseases familiar to one of skill in the art, including but not limited to, e.g., those in which c-Abl is implicated in the trafficking of pathogens, such as prions or viral proteins, into cell nuclei.
For the above uses, the required dosage will depend on the mode of administration, the particular condition to be treated and the desired effect. In general, satisfactory results are to be obtained systematically at daily dosages from about 0.1 mg/kg to about 100 mg/kg body weight. A daily dosage in a larger mammal, e.g., human, is in the range from about 0.5 mg to about 2,000 mg, conveniently administered, e.g., in divided doses up to 4 times a day or in delayed dosage form. The compounds may be administered by any conventional route, in particular, enterally, e.g., orally, e.g., in the form or tablets or capsules, or parenterally, e.g., in the form of injectable solutions or suspensions; topically, e.g., in the form of lotions, gels, ointments or creams; or in a nasal or a suppository form. Pharmaceutical compositions comprising said compound in free form or in a pharmaceutically acceptable salt form in association with at least one pharmaceutically acceptable carrier or diluent may be manufactured in conventional manner by mixing with a pharmaceutically acceptable carrier or diluent. Unit dosage forms for oral administration contain, e.g., from about 0.1 mg to about 500 mg of active substance. Topical administration is, e.g., to the skin. A further form of topical administration is to the eye. Compounds may be administered in free form or in a pharmaceutically acceptable salt form. Such salts may be prepared in a conventional manner and exhibit the same order of activity as the free compounds.
The present invention enables the use of molecular design techniques, particularly the rational drug design approach, to prepare new or improved chemical entities and compounds, including c-Abl inhibitors capable of irreversibly or reversibly modulating c-Abl activity. Improved entities or compounds means that these entities or compounds are superior to the “original” or parent compound they are derived from with regard to a property relevant to therapeutic use including suitability for in vivo administration, e.g., cellular uptake, solubility, stability against (enzymatic) degradation, binding affinity or specificity and the like. For example, on the basis of the information provided herein it is possible to specially design c-Abl inhibitors which covalently, or preferably non-covalently, bind to c-Abl. Such inhibitors may act in a competitive or uncompetitive manner, bind at or close to the active site of c-Abl or act allosterically.
With regard to the design of c-Abl modulators the following aspects should be considered:
- (i) if the candidate compound is capable of physically and structurally associating with c-Abl; and/or
- (ii) if the compound is capable of assuming a conformation allowing it to associate with c-Abl.
Advantageously, computer modeling techniques may be used in the process of assessing these abilities for the modulator as a whole, or a fragment thereof in order to minimize efforts in the synthesis or testing of unsuccessful candidate compounds. To this end specialized computer software may be used and is well-known in the art.
Another design approach is to probe a c-Abl crystal with a variety of different chemical entities to determine optimal sites for interaction between candidate c-Abl inhibitors and the target kinase. Yet another possibility which arises from the present invention is to screen computationally small molecule data bases for chemical entities or compounds that are capable of binding, in whole or in part, to a c-Abl catalytic domain. The quality of fit to the binding site may be judged, e.g., by shape complementarity or by estimated interaction energy. Knowledge of the three-dimensional arrangement of the modifications can then be utilized for the design of new c-Abl ligands or low molecular weight compounds, such as selective inhibitors.
Chemical entities that are capable of associating with c-Abl may inhibit its interaction with naturally-occurring ligands of the protein and may inhibit biological functions mediated by such interaction. Such chemical entities are potential drug candidates. Compounds of the structures selected or designed by any of the foregoing means may be tested for their ability to bind to c-Abl and to inhibit the binding to a natural or non-natural ligand thereof, and/or inhibit a biological function mediated by c-Abl.
The following examples serve to illustrate embodiments of the present invention but should not be construed as a limitation thereof.
In practicing the present invention, many conventional techniques in molecular biology are used. These techniques are well-known and are explained in, e.g., the following texts, the contents of which are hereby incorporated by reference. See Current Protocols in Molecular Biology, Vols. I-III, Ausubel, Ed. (1997); Sambrook et al., Molecular Cloning: A Laboratory Manual, 2nd Edition, Cold Spring Harbor Laboratory Press, Cold Spring Harbor, N.Y. (1989); DNA Cloning: A Practical Approach, Vols. I and II, Glover, Ed. (1985); Oligonucleotide Synthesis, Gait, Ed. (1984); Nucleic Acid Hybridization, Hames and Higgins, Eds. (1985); Transcription and Translation, Hames and Higgins, Eds. (1984); Animal Cell Culture, Freshney, Ed. (1986); Immobilized Cells and Enzymes, IRL Press (1986); A Practical Guide to Molecular Cloning; the series, Methods in Enzymology, Perbal, Ed., Academic Press, Inc. (1984); Gene Transfer Vectors for Mammalian Cells, Miller and Calos, Eds., Cold Spring Harbor Laboratory (1987); and Methods in Enzymology, Vols. 154 and 155, Wu and Grossman, and Wu, Eds., respectively (1987). In addition, unless noted otherwise, the manufacturer's recommendations are followed when using commercially-available kits.
EXAMPLE 1
Generation of c-Abl for Expression in Insect Cells
The DNA construct comprising the kinase domain of c-Abl is cloned and expressed in the baculovirus/Sf9 system as described in Bhat et al., J Biol Chem, Vol. 27, pp. 16170-16175 (1997). Cell culture and propagation is performed as described therein with minor modifications. Specifically, Sf9 cells are grown in Excell 400 medium (JRH Biosciences) containing 5% (v/v) fetal calf serum (fcs) in Techne spinner bottles at 28° C. with rotation at 80 rpm.
To generate a high titer virus stock, an amplification protocol is applied where stepwise the Sf9 cell amounts and Excell 400 medium volumes, as well as the infecting virus supernatant volumes, are increased until a virus stock of 500 mL is generated.
Expression of recombinant c-Abl protein in Sf9 cells is carried out in a 8 L total volume bioreactor (FairMenTec GmbH, Germany). Cells are seeded at a density of 2×105 cells/mL in Excell 400 medium+5% fcs and grown to a density of 2.5×106 cells/mL in a volume of 5 L. The O2 level is maintained at 36% saturation by oxygen-sensor (Cole Parmer) driven addition of O2 as required. The culture is stirred with a pitch-blade impeller at a speed of 125 rpm throughout the culture time. The pH of the culture generally remains constant during this time when Excell 400 medium is used. The culture temperature is maintained at 28° C. by a water-jacket surrounding the culture vessel. Compressed air is added to the headroom to prevent foaming. Recombinant baculovirus harboring the gene encoding a His-tagged fragment (amino acids P218-S500) of human Abl-kinase (Swiss Prot Accession No. P00519; and Isoform IA, see Tables 1 and 2, below) is added to give a multiplicity of infection (m.o.i.) of 10.
TABLE 1
|
|
Swiss Prot Accession No. P00519; Isoform IA of Human c-Abl
|
|
[SEQ ID NO. 1]
10 20 30 40 50 60
| | | | | |
MLEICLKLVG CKSKKGLSSS SSCYLEEALQ RPVASDFEPQ GLSEAARWNS KENLLAGPSE
|
70 80 90 100 110 120
| | | | | |
NDPNLFVALY DFVASGDNTL SITKGEKLRV LGYNHNGEWC EAQTKNGQGW VPSNYITPVN
|
130 140 150 160 170 180
| | | | | |
SLEKHSWYHG PVSRNAAEYL LSSGINGSFL VRESESSPGQ RSISLRYEGR VYHYRINTAS
|
190 200 210 220 230 240
| | | | | |
DGKLYVSSES RFNTLAELVH HHSTVADGLI TTLHYPAPKR NKPTVYGVSP NYDKWEMERT
|
250 260 270 280 290 300
| | | | | |
DITMKHKLGG GQYGEVYEGV WKKYSLTVAV KTLKEDTMEV EEFLKEAAVM KEIKHPNLVQ
|
310 320 330 340 350 360
| | | | | |
LLGVCTREPP FYIITEFMTY GNLLDYLREC NRQEVNAVVL LYMATQTSSA MEYLEKKNFI
|
370 380 390 400 410 420
| | | | | |
HRDLAARNCL VGENHLVKVA DFGLSRLMTG DTYTAHAGAK FPIKWTAPES LAYNKESIKS
|
430 440 450 460 470 480
| | | | | |
DVWAFGVLLW EIATYGMSPY PGIDLSQVYE LLEKDYRMER PEGCPEKVYE LMRACWQWNP
|
490 500 510 520 530 540
| | | | | |
SDRPSFAEIH QAFETMFQES SISDEVEKEL GKQGVRGAVS TLLQAPELPT KTRTSRRAAE
|
550 560 570 580 590 600
| | | | | |
HRDTTDVPEM PHSKGQGESD PLDHEPAVSP LLPRKERGPP EGGLNEDERL LPKDKKTNLF
|
610 620 630 640 650 660
| | | | | |
SALIKKKKKT APTPPKRSSS FRENDGQPER RGAGEEEGRD ISNGALAFTP LDTADPAKSP
|
670 680 690 700 710 720
| | | | | |
KPSNGAGVPN GALRESGGSG FRSPHLWKKS STLTSSRLAT GEEEGGGSSS KRFLRSCSAS
|
730 740 750 760 770 780
| | | | | |
CVPHGAKDTE WRSVTLPRDL QSTGRQFDSS TFGGHKSEKP ALPRKRAGEN RSDQVTRGTV
|
790 800 810 820 830 840
| | | | | |
TPPPRLVKKN EEAADEVFKD IMESSPGSSP PNLTPKPLRR QVTVAPASGL PHKEEAEKGS
|
850 860 870 880 890 900
| | | | | |
ALGTPAAAEP VTPTSKAGSG APGGTSKGPA EESRVRRHKH SSESPGRDKG KLSRLKPAPP
|
910 920 930 940 950 960
| | | | | |
PPPAASAGKA GGKPSQSPSQ EAAGEAVLGA KTKATSLVDA VNSDAAKPSQ PGEGLKKPVL
|
970 980 990 1000 1010 1020
| | | | | |
PATPKPQSAK PSGTPISPAP VPSTLPSASS ALAGDQPSST AFIPLISTRV SLRKTRQPPE
|
1030 1040 1050 1060 1070 1080
| | | | | |
RIASGATTKG VVLDSTEALC LAISRNSEQM ASHSAVLEAG KNLYTFCVSY VDSTQQMRNK
|
1090 1100 1110 1120 1130
| | | | |
FAFREAINKL ENNLRELQIC PATAGSGPAA TQDFSKLLSS VKETSDIVQR
|
The c-Abl polypeptide fragment used in this invention comprises the kinase domain (proline 218 to serine 500) and also comprises an additional stretch of 27 amino acids at the N-terminus comprising a 6×His stretch to allow purification by immobilized metal affinity chromatography (IMAC), as well as a cleavage site for Factor Xa protease digestion (IEGR) to allow removal of the first 23 amino acids prior to the final purification (see SEQ ID NO. 2 and Table 2 below).
|
[SEQ ID NO 2]
MGYPYDVPDY AMAHHHHHHI EGRAAMD
TABLE 2
|
|
|
c-Abl Kinase Fragment, Amino Acids 218-500
|
|
|
[SEQ ID NO. 3]
|
Factor Xa Papain
|
↓ 218 ↓
|
MGYPYDVPDY AMAHHHHHHI EGRAAMDPKR NKPTVYGVSP
|
|
NYDKWEMERT DITMKHKLGG GQYGEVYEGV WKKYSLTVAV KTLKEDTMEV EEFLKEAAVM
|
|
KEIKHPNLVQ LLGVCTREPP FYIITEFMTY GNLLDYLREC NRQEVNAVVL LYMATQISSA
|
|
MEYLEKKNFT HRDLAARNCL VGENHLVKVA DFGLSRLMTG DTYTAHAGAK FPIKWTAPES
|
|
LAYNKFSIKS DVWAFGVLLW
|
|
EIATYGMSPY PGTDLSQVYE LLEKDYRMER PEGCPEKVYE LMRACWQWNP SDRPSFAEIH
|
|
QAFETMFQES
|
|
While a c-Abl protein fragment may be obtained by Factor Xa cleavage, the fragment V228 to S500 obtained by cleavage of SEQ ID NO. 3 with the protease papain is found to crystallize much better than the one obtained from Factor Xa cleavage. Thus, in the present invention, the segment of the human c-Abl protein crystallized in this invention is a fragment of the kinase domain from V228 to S500 (SEQ ID NO. 4) obtained by cleavage with the protease papain. A total of 37 amino acids are removed from the N-terminus of the original construct which is expressed in insect cells and the c-Abl protein fragment obtained from papain cleavage does not contain any amino acid not originating from the human c-Abl sequence.
Human c-abl Kinase Domain (V228 to S500)
|
[SEQ ID NO. 4]
VSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEDT MEVEEFLKEA
|
AVMKETKHPN LVQLLGVCTR EPPFYIITEF MTYGNLLDYL RECNRQEVNA VVLLYMATQI
|
SSANEYLEKK NFIHRDLAAR NCLVGENHLV KVADFGLSRL MTGDTYTAHA GAKFPIKWTA
|
PESLAYNKES IKSDVWAFGV LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK
|
VYELMRACWQ WNPSDRPSFA EIHQAFETMF QES
Forty-eight (48) hours after infection, Compound A (discussed below) (10 mM in DMSO) is added to the culture to achieve a final concentration of 3 μM. Twenty-four (24) hours later, cells with a density of 1.5×106 are harvested by centrifugation and the cell pellet stored at −70° C.
Compound A is added to allow complex formation between the c-Abl protein and a compound known to bind to the active site of the protein. Compound A is a polycyclic compound with anti-tumor properties and its structure and synthesis is disclosed in Example 1 of WO 99/02532, the contents of which are hereby incorporated by reference. The chemical structure of Compound A is provided below:
Purification
Cells from one 5 L bioreactor (7.5×109 cells total) are lysed in 180 mL of buffer A (50 mM Na-phosphate, 300 mM NaCl, 10 vol % glycerol, 10 mM 2-mercaptoethanol, pH 8) supplemented with a protease inhibitor cocktail (Complete™, EDTA-free, Roche) and 20 μM Compound A (tartrate salt) by sonication at 4-10° C. The lysate is clarified by centrifugation at 45,000×g and 4° C. for 100 minutes and is additionally filtered through a 0.45 μM membrane (Stericup, Millipore). The filtrate (250 mL) is adjusted to pH 8 with NaOH and after addition of 0.5 mL Compound A (10 mM in DMSO) is loaded onto a 18 mL column of Ni-NTA superflow resin (Quiagen) at a flow rate of 100 mL/hour at 4° C. After loading the column is subsequently washed with buffer A containing 10 mM and 15 mM imidazole to remove contaminating proteins. After an additional wash with 15 mM imidazole in buffer B (20 mM tris, 100 mM NaCl, 10 vol % glycerol, 5 mM 2-mercaptoethanol, pH 8 adjusted with HCl at 4° C.) the bound His-Abl is eluted with 50 mL of 100 mM imidazole in buffer B at a flow rate of 60 mL/hour. HPLC analysis indicates that the buffer B wash contains about 6 mg and the 100 mM imidazole eluate about 13 mg His-Abl and co-elution of Compound A is not detectable. Analysis by mass spectrometry indicates that about 50% of the isolated His-Abl is un-phosphorylated, 35% mono- and 15% di-phosphorylated. After addition of 1 mM EDTA, 2 mM DTT and 20 μM Compound A (final concentrations) both solutions are concentrated to 5 mL and 13 mL, respectively and combined. HPLC-analysis of this pool shows a concentration of about 1 mg c-Abl/mL and a molar ratio of c-Abl to Compound A of about 1:1. To remove the His-tag together with 10 amino acids from the N-terminus of c-Abl (amino acids 218-227) 18.5 μg of papain (Roche) is added and the reaction allowed to proceed at 4° C. for 4 hours Papain is inactivated by addition of anti-pain (Roche, 25 μg/mL final concentration). Five hundred (500) units of T-cell protein tyrosine phosphate (New England Biolabs) is added and incubation continued for additional 19 hours at 4° C. to dephosphorylate c-Abl. Compound A is then added to achieve a 2-fold molar excess and the reaction concentrated to 3.5 mL by ultratiltration in a centrifugal filter device with a 10 KDa MW cut-off (Amicon). The concentrate containing about 15 mg of c-Abl and a 1.25 molar excess of Compound A is loaded onto a HiLoad 16/60 Superdex 75 prep grade column (Amersham Biosciences) run in 20 mM Tris, 100 mM NaCl, 0.2 M ethyleneglycol, 1 mM EDTA, 3 mM DTT, pH 7.6 at a flow rate of 1.3 mL/min. The column is cooled by pumping ice water through the column jacket. c-Abl elutes as symmetrical peak at a elution volume corresponding to the monomeric protein, but most of Compound A is lost during size exclusion chromatography. To the Superdex 75 fractions (total 12 mL, 14 mg c-abl) is added 50 μM of Compound A to achieve a 2-fold molar excess over c-Abl, the solution concentrated to 0.6 mL by ultrafiltration and the concentrate centrifuged to remove a small amount of precipitate. HPLC analysis indicates a concentration of 24-25 mg c-Abl/mL and a molar ratio of c-Abl: Compound A of about 1:0.95. The purified c-Abl kinase is at least 95% pure judged by reducing, Coomassie stained SDS-PAGE and by reversed-phase HPLC. Mass spectrometry however shows that about 12% of the protein is still phosphorylated (expected mass: 31 642.3 Da for c-Abl (V228 to S500) unphosphorylated; measured: 31 641.9 Da (−88%); 31 721.5 Da (−12%), +79.6 Da, monophosphorylated). The c-Abl/Compound A complex at this stage of purity and homogeneity is used for crystallization.
EXAMPLE 2
Structure Determination of Human Abl Kinase in Complex with Compound A at 2.8 Å Resolution
Crystallization
Abl protein complexed with Compound A (in ˜24 mg/mL in 20 mM Tris HCl, 100 mM NaCl, 1 mM EDTA, 0.2 M ethylene glycol, pH 7.6, +3 mM DTT) produced as disclosed above is used for crystallization. Crystal growth is obtained after incubation of 1 μL of protein solution with 1 μL of reservoir solution (12% PEG 8000 (w/v), 0.2 M MgAcetate, 0.1 M HEPES pH 7.5) and equilibration through the vapor phase with 1,000 μL of the reservoir solution (12% PEG 8,000 (w/v), 0.2 M MgAcetate, 0.1 M HEPES pH 7.5) at 4° C. using methods familiar to one of skill in the art.
Data Collection
The crystals are gradually transferred over a period of 2 hours to 12% PEG 8,000 (w/v), 0.2 M MgAcetate, 0.1 M HEPES pH 7.5, 25% glycerol, then cryo cooled by dunking in liquid nitrogen and stored in liquid nitrogen. Data are collected at beamline X06SA [Swiss Light Source (SLS) Villigen, Switzerland]. The wavelength of the X-rays is 0.977789 Å and the beam current is 300 mA. The crystal to detector distance is 200 mm and the rotation range for each image is 0.75° with an exposure time of 1.5 seconds, 280 images are collected, but only 214 are used in data processing because radiation damage is obvious in the last images. Data are processed with the HKL package (Zbyszek Otwinowski, University of Texas Southwestern Medical Center, Dallas) and statistics are listed in Table 3.
TABLE 3
|
|
Data Collection Statistics
|
|
Crystal Size0.06 × 0.06 × 0.015 mm3
Number of crystals used for data set1
Space groupC2
Unit cell (a, b, c, beta)182.56 Å, 58.33 Å,
103.99 Å, 119.16°
Images used214 (≡160.5°)
Measurements (each partial)291875
Unique measurements (each reflection)63157
Unique reflections22731
Multiplicity2.8
Resolution range40.0-2.8 Å
Refined mosaicity1.25°
Completeness (shell 2.9-2.8 Å)96.2% (83.3%)
Rmerge (shell 2.9-2.8 Å)0.087 (0.335)
Percentage of data with l/sig(l) ≧ 277.3
|
Structure Determination and Refinement
Molecular replacement is performed using Abl kinase amino acids 235-380 and 401-498 (see Table 4 below).
TABLE 4
|
|
Amino Acid Sequence for Molecular Replacement Model
|
|
[SEQ ID NO. 5]
235-380:
WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLK EDTMEVEEFL KEAAVMKEIK
HPNLVQLLGV CTREPPFYII TEFMTYGNLL DYLRECNRQE VSAVVLLYMA TQISSAMEYL
EKKNFIHRDL AARNCLVGEN HLVKVA
|
[SEQ ID NO. 6]
401-498:
FPIK WTAPESLAYN KFSIKSDVWA FGVLLWEIAT
YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA CWQWNPSDRP SFAEIHQAFE
TMFQ
Based on the cell volume, the expected number of molecules in the asymmetric unit is 3 (52.6% solvent). Molecular replacement (using MolRep, “MOLREP: an automated program for molecular replacement” [see Vagin and Teplyakov, J Appl Cryst, Vol. 30, pp. 1022-1025 (1997)], within the CCP4 suite “The CCP4 suite: Programs for Protein Crystallography” [see Collaborative Computational Project Number 4, Acta Cryst, Vol. D50, pp. 760-763 (1994) gives 2 strong and one weaker peak in the rotation function and a clearly correct solution after placing of all three molecules with the translation function (R-factor 0.485, correlation 0.422, resolution range 40.0-4.0 Å). Refinement is carried out with alternate cycles of model building on the graphics display using the program 0 [see Jones et al., Acta Cryst, vol. A47, pp. 110-119 (1991)] and restrained maximum likelihood refinement with Refmac5. See Murshudov et al., Acta Cryst, Vol. D53, pp. 240-255 (1997).
Tight NCS restraints are used in the initial cycles, but due to differences between the three molecules in the asymmetric unit, these are taken off in the last cycles. Several water molecules are identified from strong difference density and three molecules of a compound referred to herein as Compound A are found and added to the model.
A parameterization of the translation, libration and screw-rotation displacements of all three protein molecules in the asymmetric unit of the crystals is used in the final refinement cycles. See Winn, Isupov and Murshudov, Acta Cryst, Vol. D57 (2001). A summary of the refinement statistics is listed in Table 5.
TABLE 5
|
|
Refinement Statistics
Contents of model:
|
Abl kinaseResidues 234-248, 254-500 (2139
(chain id A)atoms, av. B = 62.6 Å2)
Abl kinaseResidues 233-248, 254-498 (2134
(chain id B)atoms, av. B = 56.6 Å2)
Abl kinaseResidues 234-248, 254-264, 267-274,
(chain id C)276-500 (2115 atoms, av. B = 78.2 Å2)
Compound A3 × 35 atoms (av. B =
(chains I, J, K)47.7 Å2, 67.9 Å2, 81.0 Å2)
Water19 atoms (av. B = 51.5 Å2)
(chain id W)
R-value0.218
Free R-value0.287
Mean B-value63.29 Å2
r.m.s.d values:
bonds0.020 Å
angles1.86°
Residues in allowed99.6% (86.3%)
region of
Ramachandran
plot (core)
|
Overall Structure
The final structure of Abl in these crystals contains two molecules of Abl kinase with empty ATP binding sites (chains A and C) and one molecule (chain B) with Compound A (chain I) bound in the ATP binding site. The other two Compound A molecules (chains K and J) are hydrogen bonded to the C-terminus of molecules A and C respectively, and are held in place by crystal contacts with other Abl kinase domains. Molecules A and C are related by a local two-fold symmetry axis.
The conformation of all three Abl kinase domains is very similar. There is some shift of the N-terminal lobe with respect to the C-terminal lobe, but the positions of the residues important for catalysis are very similar. A superposition with the activated Lck kinase domain [see Yamaguchi and Hendrickson (1996), supra] shows that Abl is in an active conformation (data not shown). The activation loop including the DFG motif, despite the lack of phosphorylation, follows the same path as in Lck and the catalytic residues, e.g., from helix C, are all correctly positioned.
TABLE 6
|
|
Atomic Coordinates for c-Abl Crystal Structure
|
|
HEADER----XX-XXX-XX xxxx
COMPND---
REMARK3
REMARK3REFINEMENT.
REMARK3PROGRAM:REFMAC 5.1.9999
REMARK3AUTHORS:MURSHUDOV,
REMARK3VAGIN,
REMARK3DODSON
REMARK3
REMARK3REFINEMENT TARGET:MAXIMUM
REMARK3LIKELIHOOD
REMARK3
REMARK3DATA USED IN REFINEMENT.
REMARK3RESOLUTION RANGE HIGH (ANGSTROMS):2.80
REMARK3RESOLUTION RANGE LOW (ANGSTROMS):40.00
REMARK3DATA CUTOFF (SIGMA(F)):NONE
REMARK3COMPLETENESS FOR RANGE(%):96.24
REMARK3NUMBER OF REFLECTIONS:22372
REMARK3
REMARK3FIT TO DATA USED IN REFINEMENT.
REMARK3CROSS-VALIDATION METHOD:THROUGHOUT
REMARK3FREE R VALUE TEST SET SELECTION:RANDOM
REMARK3R VALUE (WORKING + TEST SET):0.21990
REMARK3R VALUE (WORKING SET):0.21644
REMARK3FREE R VALUE:0.28505
REMARK3FREE R VALUE TEST SET SIZE (%):5.1
REMARK3FREE R VALUE TEST SET COUNT:1203
REMARK3
REMARK3FIT IN THE HIGHEST RESOLUTION BIN.
REMARK3TOTAL NUMBER OF BINS USED:20
REMARK3BIN RESOLUTION RANGE HIGH:2.800
REMARK3BIN RESOLUTION RANGE LOW:2.872
REMARK3REFLECTION IN BIN (WORKING SET):1330
REMARK3BIN R VALUE (WORKING SET):0.335
REMARK3BIN FREE R VALUE SET COUNT:60
REMARK3BIN FREE R VALUE:0.399
REMARK3
REMARK3NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK3ALL ATOMS:6518
REMARK3
REMARK3B VALUES.
REMARK3FROM WILSON PLOT (A**2):NULL
REMARK3MEAN B VALUE (OVERALL, A**2):63.614
REMARK3OVERALL ANISOTROPIC B VALUE.
REMARK3B11 (A**2):−1.42
REMARK3B22 (A**2):6.00
REMARK3B33 (A**2):−5.84
REMARK3B12 (A**2):0.00
REMARK3B13 (A**2):−1.30
REMARK3B23 (A**2):0.00
REMARK3
REMARK3ESTIMATED OVERALL COORDINATE ERROR.
REMARK3ESU BASED ON R VALUE (A):NULL
REMARK3ESU BASED ON FREE R VALUE (A):0.444
REMARK3ESU BASED ON MAXIMUM LIKELIHOOD (A):0.326
REMARK3ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):36.309
REMARK3
REMARK3CORRELATION COEFFICIENTS.
REMARK3CORRELATION COEFFICIENT FO-FC:0.935
REMARK3CORRELATION COEFFICIENT FO-FC FREE:0.885
REMARK3
REMARK3RMS DEVIATIONS FROM IDEAL VALUESCOUNTRMSWEIGHT
REMARK3BOND LENGTHS REFINED ATOMS (A):66800.0200.022
REMARK3BOND LENGTHS OTHERS (A):59650.0030.020
REMARK3BOND ANGLES REFINED ATOMS (DEGREES):90671.8691.966
REMARK3BOND ANGLES OTHERS (DEGREES):138981.3153.000
REMARK3TORSION ANGLES, PERIOD 1 (DEGREES):7718.7815.000
REMARK3TORSION ANGLES, PERIOD 2 (DEGREES):30839.83124.156
REMARK3TORSION ANGLES, PERIOD 3 (DEGREES):116918.05015.000
REMARK3TORSION ANGLES, PERIOD 4 (DEGREES):3319.17515.000
REMARK3CHIRAL-CENTER RESTRAINTS (A**3):9640.1020.200
REMARK3GENERAL PLANES REFINED ATOMS (A):72180.0070.020
REMARK3GENERAL PLANES OTHERS (A):13650.0030.020
REMARK3NON-BONDED CONTACTS REFINED ATOMS (A):13170.1890.200
REMARK3NON-BONDED CONTACTS OTHERS (A):56860.1300.200
REMARK3NON-BONDED TORSION OTHERS (A):36120.0770.200
REMARK3H-BOND (X. . .Y) REFINED ATOMS (A):1940.1370.200
REMARK3SYMMETRY VDW REFINED ATOMS (A):220.1410.200
REMARK3SYMMETRY VDW OTHERS (A):640.1420.200
REMARK3SYMMETRY H-BOND REFINED ATOMS (A):70.1590.200
REMARK3
REMARK3ISOTROPIC THERMAL FACTOR RESTRAINTS.COUNTRMSWEIGHT
REMARK3MAIN-CHAIN BOND REFINED ATOMS (A**2):44980.7651.500
REMARK3MAIN-CHAIN BOND OTHER ATOMS (A**2):15730.1221.500
REMARK3MAIN-CHAIN ANGLE REFINED ATOMS (A**2):62971.1002.000
REMARK3SIDE-CHAIN BOND REFINED ATOMS (A**2):36671.3683.000
REMARK3SIDE-CHAIN ANGLE REFINED ATOMS (A**2):27702.2644.500
REMARK3
REMARK3NCS RESTRAINTS STATISTICS
REMARK3NUMBER OF NCS GROUPS: NULL
REMARK3
REMARK3
REMARK3TLS DETAILS
REMARK3NUMBER OF TLS GROUPS: 6
REMARK3
REMARK3TLS GROUP: 1
REMARK3NUMBER OF COMPONENTS GROUP: 1
REMARK3COMPONENTSC SSSEQI TO C SSSEQI
REMARK3RESIDUE RANGE:A 234 A 318
REMARK3ORIGIN FOR THE GROUP (A): 33.17400.301037.1720
REMARK3T TENSOR
REMARK3T11:−0.1258T22:0.1688
REMARK3T33:−0.1102T12:0.0875
REMARK3T13:−0.0254T23:−0.0041
REMARK3L TENSOR
REMARK3L11:4.2002L22:4.5001
REMARK3L33:4.3983L12:0.4480
REMARK3L13:−0.7500L23:−0.3640
REMARK3S TENSOR
REMARK3S11:0.3150S12:−0.2302S13:−0.0056
REMARK3S21:0.6499S22:−0.1337S23:0.4308
REMARK3S31:−0.2533S32:−0.4923S33:−0.1813
REMARK3
REMARK3TLS GROUP : 2
REMARK3NUMBER OF COMPONENTS GROUP: 2
REMARK3COMPONENTSC SSSEQI TO C SSSEQI
REMARK3RESIDUE RANGE:A 319 A 500
REMARK3RESIDUE RANGE:I 501 I 501
REMARK3ORIGIN FOR THE GROUP (A):57.02300.515027.0400
REMARK3T TENSOR
REMARK3T11:0.0306T22:−0.1866
REMARK3T33:0.0244T12:0.0591
REMARK3T13:−0.0248T23:0.0154
REMARK3L TENSOR
REMARK3L11:1.7326L22:1.4053
REMARK3L33:1.5694L12:−0.4819
REMARK3L13:−1.0195L23:0.6939
REMARK3S TENSOR
REMARK3S11:0.1908S12:0.2970S13:−0.0068
REMARK3S21:−0.1108S22:0.1466S23:0.0678
REMARK3S31:−0.1679S32:0.3014S33:0.0442
REMARK3
REMARK3TLS GROUP : 3
REMARK3NUMBER OF COMPONENTS GROUP: 1
REMARK3COMPONENTSC SSSEQI TO C SSSEQI
REMARK3RESIDUE RANGE:B 233 B 318
REMARK3ORIGIN FOR THE GROUP (A):42.706012.254065.8540
REMARK3T TENSOR
REMARK3T11:0.0983T22:−0.2988
REMARK3T33:0.1021T12:−0.0617
REMARK3T13:0.0974T23:−0.0054
REMARK3L TENSOR
REMARK3L11:4.3243L22:5.7869
REMARK3L33:3.8414L12:0.1164
REMARK3L13:−0.8713L23:0.5655
REMARK3S TENSOR
REMARK3S11:−0.2374S12:0.5340S13:0.5608
REMARK3S21:0.7627S22:−0.0670S23:0.2730
REMARK3S31:0.3596S32:−0.2658S33:0.3043
REMARK3
REMARK3TLS GROUP : 4
REMARK3NUMBER OF COMPONENTS GROUP: 2
REMARK3COMPONENTSC SSSEQI TO C SSSEQI
REMARK3RESIDUE RANGE:B 319 B 498
REMARK3RESIDUE RANGE:J 501 J 501
REMARK3ORIGIN FOR THE GROUP (A):49.0633.210053.2640
REMARK3T TENSOR
REMARK3T11:0.0147T22:ta,32 −0.1809
REMARK3T33:0.0790T12:0.0262
REMARK3T13:−0.0005T23:0.0182
REMARK3L TENSOR
REMARK3L11:0.7064L22:1.3543
REMARK3L33:0.8307L12:0.2355
REMARK3L13:0.5106L23:0.4316
REMARK3S TENSOR
REMARK3S11:0.0778S12:0.0331S13:0.0008
REMARK3S21:−0.0287S22:0.1143S23:0.0500
REMARK3S31:−0.1019S32:0.1826S33:0.0366
REMARK3
REMARK3TLS GROUP: 5
REMARK3NUMBER OF COMPONENTS GROUP: 1
REMARK3COMPONENTSC SSSEQI TO C SSSEQI
REMARK3RESIDUE RANGE:C 234 C 318
REMARK3ORIGIN FOR THE GROUP (A):38.3990−2.2700−4.7780
REMARK3T TENSOR
REMARK3T11:0.0724T22:0.0739
REMARK3T33:−0.0972T12:0.1733
REMARK3T13:0.0996T23:0.1977
REMARK3L TENSOR
REMARK3L11:3.6132L22:2.3842
REMARK3L33:3.5724L12:−2.1106
REMARK3L13:−1.0922L23:0.9867
REMARK3S TENSOR
REMARK3S11:−0.4434S12:−0.4700S13:−0.2869
REMARK3S21:−0.1804S22:0.1448S23:0.0240
REMARK3S31:0.7706S32:0.5263S33:0.2986
REMARK3
REMARK3TLS GROUP: 6
REMARK3NUMBER OF COMPONENTS GROUP: 2
REMARK3COMPONENTS: C SSSEQI TO C SSSEQI
REMARK3RESIDUE RANGEC 319 C 500
REMARK3RESIDUE RANGE:K 501 K 501
REMARK3ORIGIN FOR THE GROUP (A):19.487010.38205.7900
REMARK3T TENSOR
REMARK3T11:−0.0708T22:−0.1500
REMARK3T33:−0.1131T12:−0.0134
REMARK3T13:−0.0050T23:0.0785
REMARK3L TENSOR
REMARK3L11:5.3830L22:0.2782
REMARK3L33:9.0399L12:0.3295
REMARK3L13:−5.3853L23:−0.7917
REMARK3S TENSOR
REMARK3S11:−0.0185S12:−0.3576S13:0.1481
REMARK3S21:−0.0292S22:0.0844S23:0.0728
REMARK3S31:−0.0448S32:0.3330S33:−0.0659
REMARK3
REMARK3
REMARK3BULK SOLVENT MODELLING.
REMARK3METHOD USED: BABINET MODEL WITH MASK
REMARK3PARAMETERS FOR MASK CALCULATION
REMARK3VDW PROBE RADIUS: 1.20
REMARK3ION PROBE RADIUS: 0.80
REMARK3SHRINKAGE RADIUS: 0.80
REMARK3
REMARK3OTHER REFINEMENT REMARKS:
REMARK3HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
REMARK3
LINKLEU A 248GLY A 254gap
LINKPRO A 309PRO A 310PNCIS
LINKLEU B 248GLY B 254gap
LINKPRO B 309PRO B 310PNCIS
LINKLEU C 248GLY C 254gap
LINKTYR C 264THR C 267gap
LINKLYS C 274ASP C 276gap
LINKPRO C 309PRO C 310PNCIS
REMARK465
REMARK465MISSING RESIDUES
REMARK465THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK465EXPERIMENT. (M = MODEL NUMBER; RES = RESIDUE NAME; C = CHAIN
REMARK465IDENTIFIER; SSSEQ = SEQUENCE NUMBER; I = INSERTION CODE.)
REMARK465
REMARK465MRES CSSSEQI
REMARK465VAL A228
REMARK465SER A229
REMARK465PRO A230
REMARK465ASN A231
REMARK465TYR A232
REMARK465ASP A233
REMARK465GLY A249
REMARK465GLY A250
REMARK465GLY A251
REMARK465GLN A252
REMARK465TYR A253
REMARK465VAL B228
REMARK465SER B229
REMARK465PRO B230
REMARK465ASN B231
REMARK465TYR B232
REMARK465GLY B249
REMARK465GLY B250
REMARK465GLY B251
REMARK465GLN B252
REMARK465TYR B253
REMARK465GLU B499
REMARK465SER B500
REMARK465VAL C228
REMARK465SER C229
REMARK465PRO C230
REMARK465ASN C231
REMARK465TYR C232
REMARK465ASP C233
REMARK465GLY C249
REMARK465GLY C250
REMARK465GLY C251
REMARK465GLN C252
REMARK465TYR C253
REMARK465SER C265
REMARK465LEU C266
REMARK465GLU C275
SEQRES1A273VAL SER PRO ASN TYR ASP LYS TRP GLU MET GLU ARG THR
SEQRES2A273ASP ILE THR MET LYS HIS LYS LEU GLY GLY GLY GLN TYR
SEQRES3A273GLY GLU VAL TYR GLU GLY VAL TRP LYS LYS TYR SER LEU
SEQRES4A273THR VAL ALA VAL LYS THR LEU LYS GLU ASP THR MET GLU
SEQRES5A273VAL GLU GLU PHE LEU LYS GLU ALA ALA VAL MET LYS GLU
SEQRES6A273ILE LYS HIS PRO ASN LEU VAL GLN LEU LEU GLY VAL CYS
SEQRES7A273THR ARG GLU PRO PRO PHE TYR ILE ILE THR GLU PHE MET
SEQRES8A273THR TYR GLY ASN LEU LEU ASP TYR LEU ARG GLU CYS ASN
SEQRES9A273ARG GLN GLU VAL ASN ALA VAL VAL LEU LEU TYR MET ALA
SEQRES10A273THR GLN ILE SER SER ALA MET GLU TYR LEU GLU LYS LYS
SEQRES11A273ASN PHE ILE HIS ARG ASP LEU ALA ALA ARG ASN CYS LEU
SEQRES12A273VAL GLY GLU ASN HIS LEU VAL LYS VAL ALA ASP PHE GLY
SEQRES13A273LEU SER ARG LEU MET THR GLY ASP THR TYR THR ALA HIS
SEQRES14A273ALA GLY ALA LYS PHE PRO ILE LYS TRP THR ALA PRO GLU
SEQRES15A273SER LEU ALA TYR ASN LYS PHE SER ILE LYS SER ASP VAL
SEQRES16A273TRP ALA PHE GLY VAL LEU LEU TRP GLU ILE ALA TER TYR
SEQRES17A273GLY MET SER PRO TYR PRO GLY ILE ASP LEU SER GLN VAL
SEQRES18A273TYR GLU LEU LEU GLU LYS ASP TYR ARG MET GLU ARG PRO
SEQRES19A273GLU GLY CYS PRO GLU LYS VAL TYR GLU LEU MET ARG ALA
SEQRES20A273CYS TRP GLN TRP ASN PRO SER ASP ARG PRO SER PHE ALA
SEQRES21A273GLU ILE HIS GLN ALA PHE GLU THR MET PHE GLN GLU SER
SEQRES22B273VAL SER PRO ASN TYR ASP LYS TRP GLU MET GLU ARG THR
SEQRES23B273ASP ILE THR MET LYS HIS LYS LEU GLY GLY GLY GLN TYR
SEQRES24B273GLY GLU VAL TYR GLU GLY VAL TRP LYS LYS TYR SER LEU
SEQRES25B273THR VAL ALA VAL LYS THR LEU LYS GLU ASP THR MET GLU
SEQRES26B273VAL GLU GLU PHE LEU LYS GLU ALA ALA VAL MET LYS GLU
SEQRES27B273ILE LYS HIS PRO ASN LEU VAL GLN LEU LEU GLY VAL CYS
SEQRES28B273THR ARG GLU PRO PRO PHE TYR ILE ILE THR GLU PHE MET
SEQRES29B273THR TYR GLY ASN LEU LEU ASP TYR LEU ARG GLU CYS ASN
SEQRES30B273ARG GLN GLU VAL ASN ALA VAL VAL LEU LEU TYR MET ALA
SEQRES31B273THR GLN ILE SEE SER ALA MET GLU TYR LEU GLU LYS LYS
SEQRES32B273ASN PHE ILE HIS ARG ASP LEU ALA ALA ARG ASN CYS LEU
SEQRES33B273VAL GLY GLU ASN HIS LEU VAL LYS VAL ALA ASP PHE GLY
SEQRES34B273LEU SER ARG LEU MET THR GLY ASP THR TYR THR ALA HIS
SEQRES35B273ALA GLY ALA LYS PHE PRO ILE LYS TRP THR ALA PRO GLU
SEQRES36B273SER LEU ALA TYR ASN LYS PHE SER ILE LYS SER ASP VAL
SEQRES37B273TRP ALA PHE GLY VAL LEU LEU TRP GLU ILE ALA THR TYR
SEQRES38B273GLY MET SER PRO TYR PRO GLY ILE ASP LEU SER GLN VAL
SEQRES39B273TYR GLU LEU LEU GLU LYS ASP TYR ARG MET GLU ARG PRO
SEQRES40B273GLU GLY CYS PRO GLU LYS VAL TYR GLU LEU MET ARG ALA
SEQRES41B273CYS TRP GLN TRP ASN PRO SER ASP ARG PRO SER PHE ALA
SEQRES42B273GLU ILE HIS GLN ALA PHE GLU THR MET PHE GLN GLU SER
SEQRES43C273VAL SER PRO ASN TYR ASP LYS TRP GLU MET GLU ARG THR
SEQRES44C273ASP ILE THR MET LYS HIS LYS LEU GLY GLY GLY GLN TYR
SEQRES45C273GLY GLU VAL TYR GLU GLY VAL TRP LYS LYS TYR SER LEU
SEQRES46C273THR VAL ALA VAL LYS THR LEU LYS GLU ASP THR MET GLU
SEQRES47C273VAL GLU GLU PHE LEU LYS GLU ALA ALA VAL MET LYS GLU
SEQRES48C273ILE LYS HIS PRO ASN LEU VAL GLN LEU LEU GLY VAL CYS
SEQRES49C273THR ARG GLU PRO PRO PHE TYR ILE ILE THR GLU PHE MET
SEQRES50C273THR TYR GLY ASN LEU LEU ASP TYR LEU ARG GLU CYS ASN
SEQRES51C273ARG GLN GLU VAL ASN ALA VAL VAL LEU LEU TYR MET ALA
SEQRES52C273THR GLN ILE SER SER ALA MET GLU TYR LEU GLU LYS LYS
SEQRES53C273ASN PHE ILE HIS ARG ASP LEU ALA ALA ARG ASN CYS LEU
SEQRES54C273VAL GLY GLU ASN HIS LEU VAL LYS VAL ALA ASP PHE GLY
SEQRES55C273LEU SER ARG LEU MET THR GLY ASP THR TYR THR ALA HIS
SEQRES56C273ALA GLY ALA LYS PHE PRO ILE LYS TRP THR ALA PRO GLU
SEQRES57C273SER LEU ALA TYR ASN LYS PHE SER ILE LYS SER ASP VAL
SEQRES58C273TRP ALA PHE GLY VAL LEU LEU TRP GLU ILE ALA THR TYR
SEQRES59C273GLY MET SER PRO TYR PRO GLY ILE ASP LEU SER GLN VAL
SEQRES60C273TYR GLU LEU LEU GLU LYS ASP TYR ARG MET GLU ARG PRO
SEQRES61C273GLU GLY CYS PRO GLU LYS VAL TYR GLU LEU MET ARG ALA
SEQRES62C273CYS TRP GLN TRP ASN PRO SER ASP ARG PRO SER PHE ALA
SEQRES63C273 GLU ILE HIS GLN ALA PHE GLU THR MET PHE GLN GLU SER
CRYST1185.44758.853103.97790.00119.0290.00C 1 2 1
SCALE10.0053920.0000000.0029910.00000
SCALE20.0000000.0169910.0000000.00000
SCALE30.0000000.0000000.0109980.00000
ATOM1NLYSA23426.81813.36534.8981.0078.16N
ATOM2CALYSA23427.47212.32535.7181.0078.53C
ATOM4CBLYSA23426.77812.07637.0741.0078.69C
ATOM7CGLYSA23426.81813.19938.0381.0079.58C
ATOM10CDLYSA23428.20613.50538.5761.0080.52C
ATOM13CELYSA23428.12614.76539.4741.0080.97C
ATOM16NZLYSA23429.42615.47139.6041.0081.71N
ATOM20CLYSA23427.54910.99235.0151.0078.86C
ATOM21OLYSA23426.83910.72634.0431.0078.12O
ATOM25NTRPA23528.45010.19035.5841.0079.48N
ATOM26CATRPA23528.7668.81135.2421.0079.74C
ATOM28CBTRPA23530.2838.61535.2911.0080.07C
ATOM31CGTRPA23531.0579.63234.5211.0080.26C
ATOM32CD1TRPA23531.31210.93134.8831.0080.10C
ATOM34NE1TRPA23532.05511.55433.9111.0080.57N
ATOM36CE2TRPA23532.30310.66032.9021.0080.38C
ATOM37CD2TRPA23531.6849.43533.2591.0080.12C
ATOM38CE3TRPA23531.7878.34632.3801.0080.41C
ATOM40CZ3TRPA23532.5028.51131.1891.0080.75C
ATOM42CH2TRPA23533.1029.74730.8641.0080.77C
ATOM44CZ2TRPA23533.02110.82631.7091.0080.35C
ATOM46CTRPA23528.1607.86836.2591.0079.87C
ATOM47OTRPA23528.0136.67836.0001.0079.41O
ATOM49NGLUA23627.9238.39737.4581.0080.54N
ATOM50CAGLUA23627.0077.81938.4311.0081.08C
ATOM52CBGLUA23626.6088.85639.5051.0081.08C
ATOM55CGGLUA23627.6188.95340.6471.0081.29C
ATOM58CDGLUA23627.7627.66041.4441.0080.91C
ATOM59OE1GLUA23626.8466.80241.4281.0081.58O
ATOM60OE2GLUA23628.8047.48042.0891.0079.08O
ATOM61CGLUA23625.7557.20437.8201.0081.19C
ATOM62OGLUA23625.0347.86237.0621.0081.13O
ATOM64NMETA23725.5465.93338.1561.0081.30N
ATOM65CAMETA23724.4765.13137.6021.0081.81C
ATOM67CBMETA23724.8964.64036.2091.0081.98C
ATOM70CGMETA23726.0443.64636.1881.0083.64C
ATOM73SDMETA23725.4631.94036.0321.0087.27S
ATOM74CEMETA23725.9861.19037.4971.0086.41C
ATOM78CMETA23724.0823.99338.5791.0081.67C
ATOM79OMETA23724.6323.89139.6831.0081.67O
ATOM81NGLUA23823.1403.15038.1631.0081.49N
ATOM82CAGLUA23822.4212.26939.0681.0081.47C
ATOM84CBGLUA23820.9092.31538.7381.0081.55C
ATOM87CGGLUA23819.9981.41239.5621.0081.65C
ATOM90CDGLUA23820.2761.45741.0591.0081.86C
ATOM91OE1GLUA23819.9512.47041.7131.0083.01O
ATOM92OE2GLUA23820.8310.48041.5801.0080.92O
ATOM93CGLUA23822.9850.84039.0301.0081.31C
ATOM94OGLUA23822.8100.11238.0481.0081.40O
ATOM96NARGA23923.7030.49640.1021.0081.18N
ATOM97CAARGA23924.079−0.87240.5131.0081.06C
ATOM99CBARGA23923.987−0.93242.0371.0081.08C
ATOM102CGARGA23924.233−2.29242.7151.0080.93C
ATOM105CDARGA23924.461−2.21744.2381.0080.06C
ATOM108NEARGA23925.195−1.00644.6391.0079.61N
ATOM110CZARGA23926.489−0.73544.3761.0077.88C
ATOM111NH1ARGA23927.255−1.60043.7011.0076.95N
ATOM114NH2ARGA23927.0060.42744.7901.0076.22N
ATOM117CARGA23923.245−2.00539.9401.0081.74C
ATOM118OARGA23923.794−2.91739.3201.0082.14O
ATOM120NTHRA24021.926−1.91740.1581.0082.28N
ATOM121CATHRA24020.937−2.96339.8271.0082.51C
ATOM123CBTHRA24019.536−2.50640.2391.0082.46C
ATOM125OG1THRA24019.579−1.97641.5581.0081.86O
ATOM127CG2THRA24018.553−3.67040.3391.0082.61C
ATOM131CTHRA24020.877−3.33638.3631.0083.25C
ATOM132OTHRA24020.510−4.46238.0491.0083.29O
ATOM134NASPA24121.243−2.40937.4721.0084.25N
ATOM135CAASPA24121.297−2.70036.0211.0085.16C
ATOM137CBASPA24121.595−1.43635.1721.0085.09C
ATOM140CGASPA24120.594−0.28635.3721.0085.12C
ATOM141OD1ASPA24119.460−0.51235.8711.0085.91O
ATOM142OD2ASPA24120.8800.89235.0241.0082.69O
ATOM143CASPA24122.322−3.80235.6041.0085.66C
ATOM144OASPA24122.244−4.28734.4671.0086.40O
ATOM146NILEA24223.245−4.20336.4911.0085.57N
ATOM147CAILEA24224.346−5.09636.1351.0085.67C
ATOM149CBILEA24225.684−4.39036.5111.0086.01C
ATOM151CG1ILEA24225.948−3.26035.5001.0086.69C
ATOM154CD1ILEA24226.758−2.13436.0541.0087.46C
ATOM158CG2ILEA24226.911−5.36436.5611.0085.74C
ATOM162CILEA24224.226−6.49636.7471.0085.61C
ATOM163OILEA24224.393−6.66037.9461.0085.93O
ATOM165NTHRA24323.963−7.50135.9151.0085.46N
ATOM166CATHRA24324.156−8.90936.3091.0085.54C
ATOM168CBTHRA24323.537−9.88335.2341.0085.52C
ATOM170OG1THRA24322.120−9.98635.4221.0084.66O
ATOM172CG2THRA24324.031−11.34735.3741.0085.36C
ATOM176CTHRA24325.656−9.14036.4241.0085.52C
ATOM177OTHRA24326.337−8.98435.4271.0085.69O
ATOM179NMETA24426.167−9.49937.6031.0085.53N
ATOM180CAMETA24427.580−9.93437.7281.0085.86C
ATOM182CBMETA24428.085−9.80339.1701.0085.70C
ATOM185CGMETA24428.112−8.37539.7091.0085.54C
ATOM188SDMETA24429.385−7.26639.0121.0086.87S
ATOM189CEMETA24430.875−7.69640.0181.0087.07C
ATOM193CMETA24427.782−11.38137.2061.0086.18C
ATOM194OMETA24426.801−12.12037.0331.0086.44O
ATOM196NLYSA24529.043−11.76336.9371.0086.44N
ATOM197CALYSA24529.409−13.13736.4961.0086.63C
ATOM199CBLYSA24529.563−13.20634.9701.0086.76C
ATOM202CGLYSA24528.215−13.14234.2181.0086.71C
ATOM205CDLYSA24528.247−13.85632.8491.0086.59C
ATOM208CELYSA24526.887−14.43232.4891.0086.97C
ATOM211NZLYSA24525.759−13.45932.7261.0087.93N
ATOM215CLYSA24530.615−13.79237.2191.0086.82C
ATOM216OLYSA24530.406−14.73337.9851.0087.03O
ATOM218NHISA24631.846−13.33336.9911.0086.96N
ATOM219CAHISA24633.037−14.01037.5691.0087.20C
ATOM221CBHISA24633.264−15.36336.8651.0087.43C
ATOM224CGHISA24633.300−15.25935.3701.0087.88C
ATOM225ND1HISA24634.372−14.72334.6851.0087.72N
ATOM227CE1HISA24634.122−14.75133.3901.0087.65C
ATOM229NE2HISA24632.921−15.27433.2091.0088.08N
ATOM231CD2HISA24632.385−15.59834.4311.0088.07C
ATOM233CHISA24634.328−13.20537.4661.0087.24C
ATOM234OHISA24634.415−12.27936.6591.0087.14O
ATOM236NLYSA24735.343−13.64938.2171.0087.30N
ATOM237CALYSA24736.687−13.01538.2571.0087.60C
ATOM239CBLYSA24737.676−13.73939.2001.0087.74C
ATOM242CGLYSA24737.220−13.96640.6541.0087.39C
ATOM245CDLYSA24737.494−15.41141.1161.0086.50C
ATOM248CELYSA24736.404−15.92842.0141.0086.08C
ATOM251NZLYSA24736.583−17.38342.1901.0084.97N
ATOM255CLYSA24737.367−12.95636.8951.0087.89C
ATOM256OLYSA24737.052−13.74136.0061.0087.86O
ATOM258NLEUA24838.342−12.048 36.7911.0088.30N
ATOM259CALEUA24838.956−11.663 35.5241.0088.54C
ATOM261CBLEUA24838.469−10.25935.1161.0088.42C
ATOM264CGLEUA24838.095−10.11833.6291.0089.36C
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ATOM1877CGGLUA35250.81712.12620.0171.0057.41C
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ATOM1889CBTYRA35346.06010.74523.2661.0056.57C
ATOM1892CGTYRA35344.79711.23123.9691.0056.99C
ATOM1893CD1TYRA35344.02312.28823.4471.0057.49C
ATOM1895CE1TYRA35342.85612.74424.1111.0056.27C
ATOM1897CZTYRA35342.45712.12425.2891.0056.81C
ATOM1898OHTYRA35341.31812.53625.9551.0057.14O
ATOM1900CE2TYRA35343.20111.06725.8131.0056.88C
ATOM1902CD2TYRA35344.35710.62525.1571.0057.07C
ATOM1904CTYRA35347.59911.98624.8801.0056.93C
ATOM1905OTYRA35347.51513.14825.2691.0056.46O
ATOM1907NLEUA35448.00710.98425.6591.0057.62N
ATOM1908CALEUA35448.38911.19927.0631.0058.03C
ATOM1910CBLEUA35448.7699.87527.7201.0057.98C
ATOM1913CGLEUA35447.6929.07628.4681.0059.37C
ATOM1915CD1LEUA35446.3059.17927.8551.0061.13C
ATOM1919CD2LEUA35448.0877.60028.5981.0058.39C
ATOM1923CLEUA35449.50712.22427.2221.0058.26C
ATOM1924OLEUA35449.44113.05028.1121.0058.67O
ATOM1926NGLUA35550.51012.16426.3471.0058.64N
ATOM1927CAGLUA35551.60113.15426.2781.0058.85C
ATOM1929CBGLUA35552.60412.71525.1901.0058.98C
ATOM1932CGGLUA35553.78413.63124.8471.0059.78C
ATOM1935CDGLUA35554.47713.20923.5491.0061.24C
ATOM1936OE1GLUA35553.92013.51322.4511.0063.60O
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ATOM1939OGLUA35551.75215.55626.4971.0057.91O
ATOM1941NLYSA35650.00814.74725.2831.0058.75N
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ATOM1944CBLYSA35648.43716.00523.7581.0058.87C
ATOM1947CGLYSA35648.79716.89822.5761.0061.02C
ATOM1950CDLYSA35647.56317.54321.8901.0062.28C
ATOM1953CELYSA35646.58416.53521.2321.0065.16C
ATOM1956NZLYSA35645.45217.27020.5101.0064.83N
ATOM1960CLYSA35648.75016.65626.1651.0058.24C
ATOM1961OLYSA35648.93817.82626.4951.0057.93O
ATOM1963NLYSA35747.98115.80826.8421.0057.84N
ATOM1964CALYSA35747.32416.15228.1091.0057.62C
ATOM1966CBLYSA35746.17315.15528.4261.0057.35C
ATOM1969CGLYSA35745.11514.99027.3331.0058.70C
ATOM1972CDLYSA35743.71514.64927.9151.0059.47C
ATOM1975CELYSA35742.81715.92028.1671.0061.35C
ATOM1978NZLYSA35741.74015.73129.2381.0061.43N
ATOM1982CLYSA35748.27916.23529.3231.0056.77C
ATOM1983OLYSA35747.81916.55730.3981.0056.59O
ATOM1985NASNA35849.57015.93629.1641.0056.33N
ATOM1986CAASNA35850.54315.84830.2741.0056.66C
ATOM1988CBASNA35850.74917.23130.9121.0056.15C
ATOM1991CGASNA35852.13717.39231.5391.0056.69C
ATOM1992OD1ASNA35853.17817.17130.8861.0058.14O
ATOM1993ND2ASNA35852.15917.74532.8161.0054.39N
ATOM1996CASNA35850.31314.73131.3541.0056.66C
ATOM1997OASNA35850.64414.89532.5551.0055.97O
ATOM1999NPHEA35949.80213.58530.8971.0056.72N
ATOM2000CAPHEA35949.60512.41531.7461.0057.52C
ATOM2002CBPHEA35948.36011.62931.2991.0058.78C
ATOM2005CGPHEA35947.09412.19231.8201.0059.04C
ATOM2006CD1PHEA35946.62213.41831.3321.0062.61C
ATOM2008CE1PHEA35945.40014.03231.8311.0061.37C
ATOM2010CZPHEA35944.68713.39932.8451.0061.22C
ATOM2012CE2PHEA35945.17412.13533.3471.0062.29C
ATOM2014CD2PHEA35946.37111.54532.8181.0060.64C
ATOM2016CPHEA35950.84511.51531.7021.0057.59C
ATOM2017OPHEA35951.49311.46030.6851.0058.75O
ATOM2019NILEA36051.19210.83932.7871.0056.99N
ATOM2020CAILEA36052.0569.65732.6901.0057.39C
ATOM2022CBILEA36053.2879.66033.6551.0057.76C
ATOM2024CG1ILEA36052.8979.82435.1371.0058.11C
ATOM2027CD1ILEA36054.0609.88336.0791.0058.13C
ATOM2031CG2ILEA36054.28210.70333.2291.0057.51C
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ATOM2038NHISA36151.3257.39432.3351.0056.59N
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ATOM2044CGHISA36149.9993.85931.7971.0054.84C
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ATOM2053CHISA36151.4315.55533.9381.0057.04C
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ATOM3407CZTYRA44971.8473.86238.1241.0044.96C
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ATOM3410CE2TYRA44970.5273.57937.7941.0043.62C
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ATOM3476CGGLUA45376.2423.32835.3991.0051.95C
ATOM3479CDGLUA45376.3593.54036.8921.0054.05C
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ATOM3481OE2GLUA45376.0554.66837.3781.0058.31O
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ATOM3507NASPA45576.0910.14930.1591.0048.43N
ATOM3508CAASPA45575.6720.42728.7721.0048.30C
ATOM3510CBASPA45576.7951.24228.0231.0048.40C
ATOM3513CGASPA45576.3501.85526.7161.0049.21C
ATOM3514OD1ASPA45575.1111.97126.4471.0051.06O
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ATOM3517OASPA45575.527−1.06426.8861.0046.60O
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ATOM3525CGTYRA45673.548−5.44828.7321.0045.17C
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ATOM3528CE1TYRA45673.620−7.38227.3001.0048.52C
ATOM3530CZTYRA45672.330−7.69927.6531.0045.78C
ATOM3531OHTYRA45671.788−8.81727.1461.0046.00O
ATOM3533CE2TYRA45671.643−6.91428.5211.0046.03C
ATOM3535CD2TYRA45672.246−5.80429.0581.0044.81C
ATOM3537CTYRA45672.573−2.82227.9991.0045.07C
ATOM3538OTYRA45671.860−2.24728.8221.0044.69O
ATOM3540NARGA45772.120−3.33526.8521.0044.67N
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ATOM3543CBARGA45770.439−2.16925.4731.0043.75C
ATOM3546CCARGA45770.830−0.78925.9891.0041.99C
ATOM3549CDARGA45769.900−0.32927.0471.0040.73C
ATOM3552NEARGA45770.0601.04927.4381.0039.42N
ATOM3554CZARGA45771.0141.49028.2661.0044.59C
ATOM3555NH1ARGA45771.9720.65728.7321.0046.75N
ATOM3558NH2ARGA45771.0532.78728.6321.0041.68N
ATOM3561CARGA45770.442−4.61425.7761.0045.28C
ATOM3562OARGA45771.338−5.26625.2491.0045.77O
ATOM3564NMETA45869.174−4.99625.8241.0046.74N
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ATOM3567CBMETA45867.153−6.32725.4951.0046.68C
ATOM3570CGMETA45866.718−6.78226.9051.0046.91C
ATOM3573SDMETA45864.868−7.03027.0671.0050.39S
ATOM3574CEMETA45864.286−5.18527.3611.0050.07C
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ATOM3579OMETA45868.796−5.23523.0821.0048.87O
ATOM3581NGLUA45969.485−7.33623.3331.0048.66N
ATOM3582CAGLUA45969.792−7.57321.9321.0048.74C
ATOM3584CBGLUA45970.420−8.98421.7891.0049.12C
ATOM3587CGGLUA45969.491−10.20121.8061.0049.63C
ATOM3590CDGLUA45968.971−10.66923.1541.0051.69C
ATOM3591OE1GLUA45968.673−9.78523.9841.0051.46O
ATOM3592OE2GLUA45968.825−11.93423.3711.0051.37O
ATOM3593CGLUA45968.544−7.48321.1001.0048.46C
ATOM3594OGLUA45967.471−7.79021.5981.0047.81O
ATOM3596NARGA46068.696−7.06119.8501.0048.70N
ATOM3597CAARGA46067.624−7.14618.8501.0049.66C
ATOM3599CBARGA46068.139−6.65117.5141.0048.54C
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ATOM3605CDARGA46067.704−6.69415.0301.0054.46C
ATOM3608NEARGA46068.260−5.40914.6471.0059.82N
ATOM3610CZARGA46067.883−4.62013.6281.0063.54C
ATOM3611NH1ARGA46066.931−4.99112.7621.0066.66N
ATOM3614NH2ARGA46068.518−3.45113.4501.0062.38N
ATOM3617CARGA46067.017−8.59418.7281.0049.50C
ATOM3618OARGA46067.725−9.57418.3941.0047.71O
ATOM3620NPROA46165.701−8.71918.9851.0050.24N
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ATOM3623CBPROA46163.652−9.80419.5411.0050.43C
ATOM3626CGPROA46163.397−8.32019.3501.0050.15C
ATOM3629CDPROA46164.743−7.64119.3411.0049.66C
ATOM3632CPROA46164.785−10.44117.4151.0049.58C
ATOM3633OPROA46164.678−9.55416.5711.0049.88O
ATOM3634NGLUA46264.672−11.74117.1591.0048.78N
ATOM3635CAGLUA46264.534−12.30915.8101.0048.12C
ATOM3637CBGLUA46264.095−13.78415.8791.0047.84C
ATOM3640CGGLUA46263.910−14.50314.5461.0048.25C
ATOM3643CDGLUA46265.141−14.49213.6321.0049.32C
ATOM3644OE1GLUA46266.290−14.43714.1051.0049.65O
ATOM3645OE2GLUA46264.970−14.60212.4101.0052.10O
ATOM3646CGLUA46263.545−11.57314.9611.0047.92C
ATOM3647OGLUA46262.391−11.45315.3291.0047.70O
ATOM3649NGLYA46364.006−11.05513.8261.0048.83N
ATOM3650CAGLYA46363.104−10.50312.8101.0049.16C
ATOM3653CGLYA46362.495−9.15713.0951.0049.48C
ATOM3654OGLYA46361.742−8.66412.2831.0050.32O
ATOM3656NCYSA46462.818−8.55014.2251.0050.06N
ATOM3657CACYSA46462.429−7.20114.5091.0051.09C
ATOM3659CBCYSA46463.089−6.71315.7851.0050.80C
ATOM3662SGCYSA46462.533−5.04916.1771.0049.81S
ATOM3664CCYSA46462.907−6.32513.3821.0052.38C
ATOM3665OCYSA46464.061−6.46313.0511.0053.60O
ATOM3667NPROA46562.074−5.48612.7531.0053.51N
ATOM3668CAPROA46562.578−4.55411.7541.0055.11C
ATOM3670CBPROA46561.357−3.69211.4191.0054.64C
ATOM3673CGPROA46560.228−4.57911.6391.0053.39C
ATOM3676CDPROA46560.613−5.39412.8521.0053.16C
ATOM3679CPROA46563.729−3.70812.2541.0057.32C
ATOM3680OPROA46564.001−3.68313.4311.0058.76O
ATOM3681NGLUA46664.413−3.04511.3481.0060.05N
ATOM3682CAGLUA46665.592−2.23211.6841.0061.76C
ATOM3684CBGLUA46666.490−2.06610.4131.0062.21C
ATOM3687CGGLUA46667.817−1.26910.4341.0062.63C
ATOM3690CDGLUA46668.532−1.3369.0521.0065.77C
ATOM3691OE1GLUA46667.857−1.0408.0021.0070.31O
ATOM3692OE2GLUA46669.752−1.7328.9871.0070.71O
ATOM3693CGLUA46665.118−0.94612.3211.0061.51C
ATOM3694OGLUA46665.655−0.53313.3561.0061.77O
ATOM3696NLYSA46764.076−0.35511.7571.0061.30N
ATOM3697CALYSA46763.5400.87012.3201.0061.66C
ATOM3699CBLYSA46762.7411.66511.2811.0061.79C
ATOM3702CGLYSA46763.6492.25510.1791.0063.09C
ATOM3705CDLYSA46762.9473.4109.4091.0063.74C
ATOM3708CELYSA46763.9284.2008.5131.0064.74C
ATOM3711NZLYSA46764.5445.3769.2181.0065.98N
ATOM3715CLYSA46762.7810.62013.6321.0060.39C
ATOM3716OLYSA46762.6921.54714.4671.0061.04O
ATOM3718NVALA46862.310−0.61413.8691.0058.38N
ATOM3719CAVALA46861.685−0.91515.1691.0057.02C
ATOM3721CBVALA46860.792−2.15715.1231.0056.81C
ATOM3723CG1VALA46860.201−2.45516.5031.0056.62C
ATOM3727CG2VALA46859.643−1.95814.1701.0056.56C
ATOM3731CVALA46862.787−0.99816.2501.0056.12C
ATOM3732OVALA46862.733−0.25917.2511.0055.88O
ATOM3734NTYRA46963.798−1.84116.0111.0054.44N
ATOM3735CATYRA46964.979−1.84616.8501.0053.72C
ATOM3737CBTYRA46966.038−2.86416.3801.0052.95C
ATOM3740CGTYRA46967.069−3.15317.4721.0051.62C
ATOM3741CD1TYRA46966.650−3.71218.6771.0051.92C
ATOM3743CE1TYRA46967.533−3.95719.7201.0051.09C
ATOM3745CZTYRA46968.849−3.66619.5751.0050.41C
ATOM3746OHTYRA46969.613−3.93320.6991.0050.90O
ATOM3748CE2TYRA46969.316−3.09118.3741.0049.07C
ATOM3750CD2TYRA46968.412−2.83417.3341.0047.04C
ATOM3752CTYRA46965.633−0.46817.0611.0053.64C
ATOM3753OTYRA46965.998−0.17218.1741.0053.66O
ATOM3755NGLUA47065.7530.37316.0311.0054.40N
ATOM3756CAGLUA47066.2771.78016.1991.0055.39C
ATOM3758CBGLUA47066.2722.61714.8931.0055.85C
ATOM3761CGGLUA47067.5932.68714.1251.0058.10C
ATOM3764CDGLUA47067.4203.01812.6191.0058.70C
ATOM3765OE1GLUA47066.5773.92712.2741.0058.60O
ATOM3766OE2GLUA47068.1482.35111.7961.0059.32O
ATOM3767CGLUA47065.4732.57017.2171.0055.05C
ATOM3768OGLUA47066.0533.31818.0051.0054.93O
ATOM3770NLEUA47164.1422.42917.1561.0054.69N
ATOM3771CALEUA47163.2573.12418.0981.0054.13C
ATOM3773CBLEUA47161.7813.05217.7001.0054.07C
ATOM3776CGLEUA47161.3264.03416.6191.0054.83C
ATOM3778CD1LEUA47159.8083.91516.5131.0055.39C
ATOM3782CD2LEUA47161.7035.51816.8751.0055.64C
ATOM3786CLEUA47163.4252.61219.5061.0053.27C
ATOM3787OLEUA47163.4793.44320.4211.0052.70O
ATOM3789NMETA47263.5191.27919.6621.0052.60N
ATOM3790CAMETA47263.8110.65720.9541.0052.58C
ATOM3792CBMETA47264.038−0.83520.8491.0052.59C
ATOM3795CGMETA47262.887−1.64920.4911.0052.73C
ATOM3798SDMETA47263.389−3.36020.8061.0054.01S
ATOM3799CEMETA47262.296−4.16119.7421.0053.53C
ATOM3803CMETA47265.0891.20221.5601.0052.64C
ATOM3804OMETA47265.1351.51622.7521.0052.03O
ATOM3806NARGA47366.1311.29420.7471.0052.93N
ATOM3807CAARGA47367.3821.81621.2421.0053.86C
ATOM3809CBARGA47368.5251.43720.3071.0054.51C
ATOM3812CGARGA47368.768−0.07520.2231.0055.83C
ATOM3815CDARGA47369.222−0.75721.5431.0060.55C
ATOM3818NEARGA47370.669−1.09021.6601.0063.39N
ATOM3820CZARGA47371.625−0.30622.1971.0062.78C
ATOM3821NH1ARGA47371.3630.93822.6241.0064.65N
ATOM3824NH2ARGA47372.874−0.76622.2691.0061.38N
ATOM3827CARGA47367.3783.30721.5841.0054.09C
ATOM3828OARGA47368.0533.71122.5221.0054.89O
ATOM3830NALAA47466.5984.12120.8761.0054.43N
ATOM3831CAALAA47466.4865.55821.2151.0054.14C
ATOM3833CBALAA47465.9306.38120.0371.0053.93C
ATOM3837CALAA47465.6085.70222.4591.0054.26C
ATOM3838OALAA47465.8316.60423.3081.0054.45O
ATOM3840NCYSA47564.6154.81422.5681.0052.81N
ATOM3841CACYSA47563.8524.70923.7811.0052.43C
ATOM3843CBCYSA47562.7213.68423.6291.0053.07C
ATOM3846SGCYSA47561.2804.39822.8701.0054.23S
ATOM3848CCYSA47564.7054.34025.0161.0051.73C
ATOM3849OCYSA47564.2884.61526.1441.0052.56O
ATOM3851NTRPA47665.8513.69224.8351.0049.72N
ATOM3852CATRPA47666.6743.32925.9651.0048.31C
ATOM3854CBTRPA47667.0431.81925.9041.0047.84C
ATOM3857CGTRPA47665.8660.88625.8081.0045.66C
ATOM3858CD1TRPA47664.6201.11626.2821.0045.95C
ATOM3860NE1TRPA47663.8140.03426.0411.0046.25N
ATOM3862CE2TRPA47664.538−0.93025.4061.0044.25C
ATOM3863CD2TRPA47665.846−0.41625.2361.0042.39C
ATOM3864CE3TRPA47666.796−1.20824.5861.0044.51C
ATOM3866CZ3TRPA47666.412−2.48924.1281.0046.64C
ATOM3868CH2TRPA47665.080−2.97424.3181.0046.33C
ATOM3870CZ2TRPA47664.139−2.20424.9471.0045.55C
ATOM3872CTRPA47667.8964.22626.1401.0048.26C
ATOM3873OTRPA47668.8623.81426.7361.0047.55O
ATOM3875NGLNA47767.8525.46625.6811.0048.88N
ATOM3876CAGLNA47768.9196.39326.0221.0050.02C
ATOM3878CBGLNA47768.7497.74025.3201.0050.10C
ATOM3881CGGLNA47768.9067.67623.8091.0051.99C
ATOM3884CDGLNA47770.2727.18723.3341.0053.01C
ATOM3885OE1GLNA47771.3017.56323.8641.0054.29O
ATOM3886NE2GLNA47770.2646.34822.3251.0054.64N
ATOM3889CGLNA47768.9826.60827.5601.0050.32C
ATOM3890OGLNA47767.9656.80728.2121.0049.81O
ATOM3892NTRPA47870.1916.48328.1151.0050.78N
ATOM3893CATRPA47870.4706.74729.5191.0050.64C
ATOM3895CBTRPA47871.9956.69929.7891.0049.49C
ATOM3898CGTRPA47872.3506.85331.2401.0049.47C
ATOM3899CD1TRPA47872.7497.99931.8751.0047.77C
ATOM3901NE1TRPA47872.9387.74733.2121.0048.01N
ATOM3903CE2TRPA47872.6456.43533.4771.0046.76C
ATOM3904CD2TRPA47872.2775.83432.2591.0048.94C
ATOM3905CE3TRPA47871.9514.45732.2571.0048.50C
ATOM3907CZ3TRPA47872.0053.75233.4271.0047.37C
ATOM3909CH2TRPA47872.3994.37434.6101.0048.27C
ATOM3911CZ2TRPA47872.7095.72334.6581.0047.03C
ATOM3913CTRPA47869.8918.09929.9051.0052.22C
ATOM3914OTRPA47869.1498.20030.8771.0053.74O
ATOM3916NASNA47970.1859.11629.1131.0053.24N
ATOM3917CAASNA47969.86010.48129.4631.0054.64C
ATOM3919CBASNA47971.04411.32128.9921.0055.18C
ATOM3922CGASNA47970.87712.79129.1991.0058.30C
ATOM3923OD1ASNA47969.81713.34229.6341.0063.42O
ATOM3924ND2ASNA47971.93613.48228.8351.0062.13N
ATOM3927CASNA47968.47910.85028.8151.0054.77C
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ATOM4499CHISB24656.3899.97166.4041.0076.54C
ATOM4500OHISB24655.59310.26065.5231.0075.60O
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ATOM4508CGLYSB24756.69714.42368.7461.0074.61C
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ATOM4514CELYSB24756.49016.26470.4471.0073.93C
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ATOM4525CALEUB24856.17614.70564.3581.0074.61C
ATOM4527CBLEUB24854.87114.60463.5751.0074.37C
ATOM4530CGLEUB24854.55513.21963.0211.0074.17C
ATOM4532CD1LEUB24853.14313.18962.4571.0074.25C
ATOM4536CD2LEUB24855.56712.80061.9351.0074.91C
ATOM4540CLEUB24856.59816.17064.5101.0073.91C
ATOM4541OLEUB24855.98716.90165.2651.0073.45O
ATOM4543NGLYB25448.93619.32873.1811.0077.99N
ATOM4544CAGLYB25448.71319.22871.7301.0077.76C
ATOM4547CGLYB25449.84118.59670.9041.0077.93C
ATOM4548OGLYB25450.20019.14569.8591.0078.38O
ATOM4550NGLUB25550.36117.43571.3491.0077.65N
ATOM4551CAGLUB25551.45616.68070.6881.0077.17C
ATOM4553CBGLUB25552.17115.73071.6761.0077.20C
ATOM4556CGGLUB25552.68016.31573.0161.0077.72C
ATOM4559CDGLUB25552.67615.30074.1931.0077.55C
ATOM4560OE1GLUB25552.88014.07873.9571.0076.95O
ATOM4561OE2GLUB25552.45615.71475.3671.0076.25O
ATOM4562CGLUB25550.87015.82669.5511.0077.31C
ATOM4563OGLUB25549.74815.32369.6861.0078.20O
ATOM4565NVALB25651.62115.64268.4511.0076.73N
ATOM4566CAVALB25651.18414.83267.2651.0075.57C
ATOM4568CBVALB25651.01215.68765.9741.0074.99C
ATOM4570CG1VALB25650.37114.87964.8281.0073.24C
ATOM4574CG2VALB25650.17216.92366.2791.0075.06C
ATOM4578CVALB25652.17513.69966.9971.0074.81C
ATOM4579OVALB25653.38713.89367.0211.0074.53O
ATOM4581NTYRB25751.62312.52766.7161.0074.52N
ATOM4582CATYRB25752.36711.27866.5951.0074.29C
ATOM4584CBTYRB25752.02210.34267.7731.0074.06C
ATOM4587CGTYRB25752.75510.77269.0211.0073.90C
ATOM4588CD1TYRB25754.08810.36869.2421.0074.85C
ATOM4590CE1TYRB25754.82210.79870.3781.0074.80C
ATOM4592CZTYRB25754.21411.66271.3031.0075.29C
ATOM4593OHTYRB25754.94112.06872.4001.0074.81O
ATOM4595CE2TYRB25752.88312.09871.0991.0074.76C
ATOM4597CD2TYRB25752.16511.64669.9501.0074.28C
ATOM4599CTYRB25752.03310.66065.2551.0074.33C
ATOM4600OTYRB25750.94610.89364.7001.0074.16O
ATOM4602NGLUB25852.9889.91664.7111.0074.51N
ATOM4603CAGLUB25852.7439.12063.5201.0074.72C
ATOM4605CBGLUB25854.0288.80162.7301.0074.77C
ATOM4608CGGLUB25853.7537.99161.4511.0075.16C
ATOM4611CDGLUB25854.9167.95460.4561.0075.83C
ATOM4612OE1GLUB25855.4119.06160.0751.0074.05O
ATOM4613OE2GLUB25855.3036.81260.0311.0077.61O
ATOM4614CGLUB25852.1047.87264.0461.0074.19C
ATOM4615OGLUB25852.5857.32165.0221.0074.34O
ATOM4617NGLYB25951.0037.46163.4271.0074.27N
ATOM4618CAGLYB25950.2676.25163.8161.0074.05C
ATOM4621CGLYB25949.9065.40562.6151.0073.92C
ATOM4622OGLYB25950.0675.82661.4671.0074.07O
ATOM4624NVALB26049.4074.21562.9101.0074.01N
ATOM4625CAVALB26049.0233.21261.9251.0074.31C
ATOM4627CBVALB26049.9591.95261.9701.0073.78C
ATOM4629CG1VALB26049.5930.96860.8531.0073.58C
ATOM4633CG2VALB26051.4062.35461.8681.0073.27C
ATOM4637CVALB26047.6062.75862.2621.0075.00C
ATOM4638OVALB26047.3982.18163.3321.0074.72O
ATOM4640NTRPB26146.6413.00961.3681.0075.83N
ATOM4641CATRPB26145.3032.38161.4621.0076.03C
ATOM4643CBTRPB26144.2123.23460.7701.0076.47C
ATOM4646CGTRPB26142.7922.99961.2581.0076.40C
ATOM4647CD1TRPB26142.3121.90761.9131.0077.18C
ATOM4649NE1TRPB26140.9752.05962.1881.0076.69N
ATOM4651CE2TRPB26140.5603.25861.6871.0076.04C
ATOM4652CD2TRPB26141.6793.87561.0911.0076.69C
ATOM4653CE3TRPB26141.5125.13960.5081.0078.52C
ATOM4655CZ3TRPB26140.2235.74260.5341.0078.10C
ATOM4657CH2TRPB26139.1355.08161.1271.0077.12C
ATOM4659CZ2TRPB26139.2873.85161.7121.0076.77C
ATOM4661CTRPB26145.4180.94460.8931.0076.08C
ATOM4662OTRPB26145.0130.65859.7551.0076.05O
ATOM4664NLYSB26246.0050.07361.7331.0076.08N
ATOM4665CALYSB26246.209−1.38461.5271.0075.79C
ATOM4667CBLYSB26246.218−2.12262.8941.0075.92C
ATOM4670CGLYSB26247.274−1.76363.9961.0075.88C
ATOM4673CDLYSB26247.091−2.74265.2201.0076.26C
ATOM4676CELYSB26247.015−2.07566.6141.0076.17C
ATOM4679NZLYSB26246.269−2.94867.5891.0076.29N
ATOM4683CLYSB26245.125−2.06360.6661.0075.58C
ATOM4684OLYSB26245.442−2.78059.7001.0075.22O
ATOM4686NLYSB26343.862−1.80961.0581.0075.43N
ATOM4687CALYSB26342.610−2.34360.4341.0075.22C
ATOM4689CBLYSB26341.371−1.67261.0941.0075.29C
ATOM4692CGLYSB26339.988−1.93860.4571.0075.46C
ATOM4695CDLYSB26338.810−1.70961.4571.0075.52C
ATOM4698CELYSB26338.634−2.87762.4591.0076.30C
ATOM4701NZLYSB26337.203−3.29262.6821.0076.12N
ATOM4705CLYSB26342.554−2.14858.9181.0074.43C
ATOM4706OLYSB26342.212−3.08558.1701.0074.18O
ATOM4708NTYRB26442.923−0.93658.4971.0073.31N
ATOM4709CATYRB26442.941−0.54157.0971.0072.28C
ATOM4711CBTYRB26442.1960.78556.9741.0073.54C
ATOM4714CGTYRB26440.7790.74457.5261.0074.52C
ATOM4715CD1TYRB26439.7430.08456.8311.0075.51C
ATOM4717CE1TYRB26438.4220.06557.3381.0074.65C
ATOM4719CZTYRB26438.1420.69758.5421.0074.09C
ATOM4720OHTYRB26436.8830.72359.0781.0074.39O
ATOM4722CE2TYRB26439.1391.34359.2401.0074.81C
ATOM4724CD2TYRB26440.4581.37458.7331.0075.16C
ATOM4726CTYRB26444.353−0.43256.4681.0071.56C
ATOM4727OTYRB26444.4800.12155.3581.0071.76O
ATOM4729NSERB26545.389−0.95457.1461.0069.99N
ATOM4730CASERB26546.770−0.98756.6311.0068.92C
ATOM4732CBSERB26546.847−2.02255.5041.0068.35C
ATOM4735OGSERB26548.186−2.32355.1591.0067.80O
ATOM4737CSERB26547.2630.42956.1921.0067.95C
ATOM4738OSERB26547.8260.60555.1051.0067.21O
ATOM4740NLEUB26647.0371.41457.0721.0067.13N
ATOM4741CALEUB26647.0512.85556.7241.0067.09C
ATOM4743CBLEUB26645.5983.34156.6151.0066.89C
ATOM4746CGLEUB26645.3104.83956.4771.0066.36C
ATOM4748CD1LEUB26645.9165.32355.2211.0066.40C
ATOM4752CD2LEUB26643.8155.12056.4651.0066.34C
ATOM4756CLEUB26647.8123.73157.7471.0066.82C
ATOM4757OLEUB26647.6293.56858.9481.0066.59O
ATOM4759NTHRB26748.6264.66957.2551.0066.40N
ATOM4760CATHRB26749.3965.60458.1011.0066.25C
ATOM4762CBTHRB26750.7865.89257.4761.0066.40C
ATOM4764OG1THRB26751.4264.65757.1291.0066.77O
ATOM4766CG2THRB26751.7546.53958.4941.0066.42C
ATOM4770CTHRB26748.6576.92658.3331.0065.66C
ATOM4771OTHRB26748.2317.60157.3881.0065.10O
ATOM4773NVALB26848.5627.30359.5991.0065.42N
ATOM4774CAVALB26847.7978.47060.0271.0065.52C
ATOM4776CBVALB26846.4838.09060.7241.0065.19C
ATOM4778CG1VALB26845.5067.52959.7141.0064.85C
ATOM4782CG2VALB26846.7067.08561.8761.0065.55C
ATOM4786CVALB26848.6019.32560.9771.0066.07C
ATOM4787OVALB26849.5648.84961.6111.0066.16O
ATOM4789NALAB26948.19310.59061.0471.0066.44N
ATOM4790CAALAB26948.68411.53862.0231.0066.73C
ATOM4792CBALAB26948.83512.89961.4121.0066.48C
ATOM4796CALAB26947.63711.54763.1411.0067.56C
ATOM4797OALAB26946.41911.62462.8891.0066.88O
ATOM4799NVALB27048.12211.46464.3731.0068.46N
ATOM4800CAVALB27047.26411.35065.5291.0069.21C
ATOM4802CBVALB27047.49810.02066.2941.0069.47C
ATOM4804CG1VALB27046.5569.92467.5201.0070.10C
ATOM4808CG2VALB27047.2858.83365.3541.0068.98C
ATOM4812CVALB27047.59812.51366.3881.0069.41C
ATOM4813OVALB27048.68912.56666.9161.0068.78O
ATOM4815NLYSB27146.67213.45766.4861.0070.93N
ATOM4816CALYSB27146.83414.59467.3891.0072.33C
ATOM4818CBLYSB27146.19715.88166.8721.0071.32C
ATOM4821CGLYSB27146.30516.99867.9051.0071.61C
ATOM4824CDLYSB27146.39618.37267.2671.0071.68C
ATOM4827CELYSB27146.39519.46168.3301.0069.12C
ATOM4830NZLYSB27145.64820.55667.8141.0064.94N
ATOM4834CLYSB27146.25814.18768.7341.0073.84C
ATOM4835OLYSB27145.14013.71068.7991.0073.97O
ATOM4837NTHRB27247.03614.42669.7861.0076.02N
ATOM4838CATHRB27246.78013.91571.1071.0077.93C
ATOM4840CBTHRB27247.80312.77671.3791.0078.19C
ATOM4842OG1THRB27247.19411.78372.2211.0079.95O
ATOM4844CG2THRB27249.10013.23872.1311.0077.87C
ATOM4848CTHRB27246.81615.02772.1651.0079.55C
ATOM4849OTHRB27247.11716.18171.8581.0079.69O
ATOM4851NLEUB27346.51214.66073.4081.0081.73N
ATOM4852CALEUB27346.43415.62274.5111.0083.33C
ATOM4854CBLEUB27344.96315.85174.9011.0083.12C
ATOM4857CGLEUB27344.54817.21275.4761.0082.38C
ATOM4859CD1LEUB27345.07718.40574.6601.0082.39C
ATOM4863CD2LEUB27343.02217.26475.5841.0082.43C
ATOM4867CLEUB27347.29015.18175.7201.0084.40C
ATOM4868OLEUB27347.25213.98476.1201.0084.36O
ATOM4870NLYSB27448.05316.16776.2551.0085.64N
ATOM4871CALYSB27448.92216.05477.4541.0086.47C
ATOM4873CBLYSB27449.57917.41577.8011.0086.83C
ATOM4876CGLYSB27450.55318.00376.7471.0087.38C
ATOM4879CDLYSB27450.59019.55376.7771.0087.23C
ATOM4882CELYSB27451.40420.14675.6181.0087.22C
ATOM4885NZLYSB27451.29921.63375.5681.0086.43N
ATOM4889CLYSB27448.07015.60778.6471.0087.79C
ATOM4890OLYSB27447.01816.20878.8961.0087.91O
ATOM4892NGLUB27548.56214.61779.3991.0088.93N
ATOM4893CAGLUB27547.72013.71980.2381.0090.06C
ATOM4895CBGLUB27548.58412.67881.0081.0090.30C
ATOM4898CGGLUB27549.50211.79580.1471.0091.26C
ATOM4901CDGLUB27548.80611.20878.9231.0092.58C
ATOM4902OE1GLUB27548.15810.14379.0801.0094.14O
ATOM4903OE2GLUB27548.88611.82377.8211.0091.41O
ATOM4904CGLUB27546.73014.40481.2061.0090.45C
ATOM4905OGLUB27547.06214.69082.3681.0090.70O
ATOM4907NASPB27645.52714.68180.6751.0090.77N
ATOM4908CAASPB27644.35315.16381.4291.0090.66C
ATOM4910CBASPB27643.91614.10782.4721.0090.82C
ATOM4913CGASPB27643.80712.67381.8721.0091.31C
ATOM4914OD1ASPB27643.53412.53580.6531.0092.61O
ATOM4915OD2ASPB27643.98611.62982.5411.0090.49O
ATOM4916CASPB27644.57516.57882.0191.0090.66C
ATOM4917OASPB27644.51616.78783.2371.0090.58O
ATOM4919NTHRB27744.82717.52881.1101.0090.64N
ATOM4920CATHRB27745.10318.95081.4151.0090.55C
ATOM4922CBTHRB27746.32219.45480.5101.0090.81C
ATOM4924OG1THRB27747.36218.46580.4881.0091.55O
ATOM4926CG2THRB27747.07020.67581.0721.0090.67C
ATOM4930CTHRB27743.80319.77881.1911.0090.34C
ATOM4931OTHRB27742.72319.20980.9801.0090.06O
ATOM4933NMETB27843.91521.10681.3031.0090.13N
ATOM4934CAMETB27842.85122.09880.9581.0089.77C
ATOM4936CBMETB27843.21023.46681.5711.0089.80C
ATOM4939CGMETB27844.41024.18180.9061.0090.14C
ATOM4942SDMETB27844.66625.81981.5651.0091.00S
ATOM4943CEMETB27843.36626.81280.7521.0091.23C
ATOM4947CMETB27842.51622.34879.4601.0089.24C
ATOM4948OMETB27841.52123.02879.1541.0089.00O
ATOM4950NGLUB27943.32521.81778.5371.0088.58N
ATOM4951CAGLUB27943.23522.15477.1021.0087.74C
ATOM4953CBGLUB27944.60421.85976.4111.0087.95C
ATOM4956CGGLUB27945.82922.64276.9241.0088.19C
ATOM4959CDGLUB27947.17621.91776.7151.0088.45C
ATOM4960OE1GLUB27947.47721.43275.5841.0089.31O
ATOM4961OE2GLUB27947.95221.82677.7031.0089.33O
ATOM4962CGLUB27942.07821.40776.3731.0086.89C
ATOM4963OGLUB27942.11821.25675.1441.0087.26O
ATOM4965NVALB28041.02521.00277.0921.0085.58N
ATOM4966CAVALB28040.11219.95476.6181.0084.75C
ATOM4968CBVALB28039.45519.13977.7671.0084.63C
ATOM4970CG1VALB28038.67117.93877.1941.0084.05C
ATOM4974CG2VALB28040.50218.66878.7791.0084.77C
ATOM4978CVALB28039.01520.53975.7641.0082.91C
ATOM4979OVALB28038.83820.11074.6441.0082.80O
ATOM4981NGLUB28138.26621.49676.3041.0081.34N
ATOM4982CAGLUB28137.14822.11875.5681.0079.94C
ATOM4984CBGLUB28136.49623.25776.3731.0079.79C
ATOM4987CGGLUB28135.82122.84977.6871.0079.41C
ATOM4990CDGLUB28134.42122.23277.5531.0078.70C
ATOM4991OE1GLUB28134.01421.80676.4541.0078.74O
ATOM4992OE2GLUB28133.71522.15378.5841.0077.12O
ATOM4993CGLUB28137.59722.64474.1971.0079.36C
ATOM4994OGLUB28136.82522.57973.2511.0079.15O
ATOM4996NGLUB28238.84023.14574.1241.0078.53N
ATOM4997CAGLUB28239.51923.58472.8771.0078.25C
ATOM4999CBGLUB28240.87724.24373.2151.0078.32C
ATOM5002CGGLUB28240.76825.70073.6581.0080.39C
ATOM5005CDGLUB28240.19826.61172.5691.0084.05C
ATOM5006OE1GLUB28240.39426.30371.3541.0086.18O
ATOM5007OE2GLUB28239.52727.61872.9251.0085.80O
ATOM5008CGLUB28239.75522.50071.8131.0076.92C
ATOM5009OGLUB28239.56922.74070.6211.0076.75O
ATOM5011NPHEB28340.22421.34272.2681.0075.59N
ATOM5012CAPHEB28340.31220.10271.4811.0074.41C
ATOM5014CBPHEB28340.78618.97372.4031.0074.84C
ATOM5017CGPHEB28341.62917.96271.7401.0075.42C
ATOM5018CD1PHEB28342.96518.24071.4701.0076.41C
ATOM5020CE1PHEB28343.79017.27370.8551.0076.45C
ATOM5022CZPHEB28343.26916.02670.5221.0076.08C
ATOM5024CE2PHEB28341.93715.72970.7991.0076.63C
ATOM5026CD2PHEB28341.11916.69971.4191.0077.17C
ATOM5028CPHEB28338.95419.71470.8591.0073.30C
ATOM5029OPHEB28338.86619.40869.6741.0073.03O
ATOM5031NLEUB28437.90219.75471.6731.0072.05N
ATOM5032CALEUB28436.52619.53171.2081.0071.23C
ATOM5034CBLEUB28435.53419.43172.3911.0071.20C
ATOM5037CGLEUB28435.40518.11773.1941.0071.29C
ATOM5039CD1LEUB28436.62217.82674.0851.0071.13C
ATOM5043CD2LEUB28434.13818.16174.0681.0071.08C
ATOM5047CLEUB28436.01520.55970.1541.0071.00C
ATOM5048OLEUB28435.24220.17169.2801.0071.12O
ATOM5050NLYSB28536.41521.84170.2351.0070.68N
ATOM5051CALYSB28536.07622.83969.1941.0070.24C
ATOM5053CBLYSB28536.55124.25569.5351.0070.03C
ATOM5056CGLYSB28535.88024.87270.7481.0070.27C
ATOM5059CDLYSB28536.11726.40270.8841.0069.97C
ATOM5062CELYSB28535.11927.24570.0561.0069.55C
ATOM5065NZLYSB28535.22728.73270.3071.0069.51N
ATOM5069CLYSB28536.71422.37867.8791.0070.17C
ATOM5070OLYSB28535.99322.13366.8861.0070.44O
ATOM5072NGLUB28638.04122.19267.9181.0069.15N
ATOM5073CAGLUB28638.83021.67266.7991.0068.54C
ATOM5075CBGLUB28640.27321.41367.2551.0068.67C
ATOM5078CGGLUB28641.24220.88966.2031.0068.83C
ATOM5081CDGLUB28642.68320.78866.6961.0069.05C
ATOM5082OE1GLUB28642.96820.96667.9121.0070.57O
ATOM5083OE2GLUB28643.56320.51965.8541.0069.97O
ATOM5084CGLUB28638.22120.40466.1671.0068.23C
ATOM5085OGLUB28637.96520.38164.9751.0068.32O
ATOM5087NALAB28737.94819.37866.9631.0067.62N
ATOM5088CAALAB28737.36518.12566.4231.0067.12C
ATOM5090CBALAB28737.23317.06467.5121.0066.71C
ATOM5094CALAB28736.01818.36165.7241.0066.31C
ATOM5095OALAB28735.80417.90164.6131.0066.49O
ATOM5097NALAB28835.14319.12466.3581.0065.71N
ATOM5098CAALAB28833.84719.49765.7631.0065.18C
ATOM5100CBALAB28833.02520.35166.7591.0065.49C
ATOM5104CALAB28833.97020.24264.4311.0064.17C
ATOM5105OALAB28833.21219.96063.4951.0063.27O
ATOM5107NVALB28934.90821.19664.3851.0063.11N
ATOM5108CAVALB28935.19321.98763.1821.0062.82C
ATOM5110CBVALB28936.31723.06963.4301.0063.30C
ATOM5112CG1VALB28936.84923.71662.1171.0063.73C
ATOM5116CG2VALB28935.80624.18764.3581.0062.91C
ATOM5120CVALB28935.57621.09662.0261.0062.35C
ATOM5121OVALB28935.10121.29760.9271.0061.52O
ATOM5123NMETB29036.41520.10262.3211.0062.83N
ATOM5124CAMETB29036.94219.12961.3491.0062.80C
ATOM5126CBMETB29038.13618.37261.9471.0062.65C
ATOM5129CGMETB29039.35119.25362.3681.0063.93C
ATOM5132SDMETB29040.99418.62161.8141.0068.60S
ATOM5133CEMETB29041.33317.49062.8711.0068.54C
ATOM5137CMETB29035.90618.13160.8401.0061.96C
ATOM5138OMETB29036.10417.54759.7601.0062.57O
ATOM5140NLYSB29134.83417.90861.6161.0061.17N
ATOM5141CALYSB29133.65917.11561.1751.0060.27C
ATOM5143CBLYSB29132.76216.72262.3511.0059.69C
ATOM5146CGLYSB29133.40515.87363.4271.0059.63C
ATOM5149CDLYSB29132.53815.79464.6991.0060.23C
ATOM5152CELYSB29133.22214.98265.8241.0060.65C
ATOM5155NZLYSB29132.47415.02767.1191.0059.38N
ATOM5159CLYSB29132.81917.87460.1511.0059.66C
ATOM5160OLYSB29132.31017.26659.2381.0059.59O
ATOM5162NGLUB29232.69619.19760.2991.0059.75N
ATOM5163CAGLUB29231.89320.05859.4071.0060.03C
ATOM5165CBGLUB29231.37221.29260.2011.0060.78C
ATOM5168CGGLUB29230.26720.97861.2141.0063.30C
ATOM5171CDGLUB29229.05120.31960.5591.0066.86C
ATOM5172OE1GLUB29228.52120.91259.5741.0068.26O
ATOM5173OE2GLUB29228.65919.19960.9941.0067.37O
ATOM5174CGLUB29232.56520.54758.1151.0059.79C
ATOM5175OGLUB29231.93721.31457.3481.0060.02O
ATOM5177NILEB29333.81720.14057.8701.0059.28N
ATOM5178CAILEB29334.60620.64156.7311.0058.88C
ATOM5180CBILEB29335.61521.69157.1501.0058.86C
ATOM5182CG1ILEB29336.63921.13658.1211.0058.71C
ATOM5185CD1ILEB29337.58322.21558.6331.0059.08C
ATOM5189CG2ILEB29334.87122.93357.7101.0060.28C
ATOM5193CILEB29335.29319.55255.9391.0057.99C
ATOM5194OILEB29335.83918.59656.5111.0057.96O
ATOM5196NLYSB29435.22319.72354.6131.0056.92N
ATOM5197CALYSB29435.66818.73853.6251.0056.22C
ATOM5199CBLYSB29434.61217.62953.4391.0056.16C
ATOM5202CGLYSB29434.92716.47552.4621.0055.99C
ATOM5205CDLYSB29434.25915.13952.9741.0057.03C
ATOM5208CELYSB29434.38613.88552.0431.0056.31C
ATOM5211NZLYSB29433.21113.79251.1291.0056.01N
ATOM5215CLYSB29435.96719.54252.3371.0054.90C
ATOM5216OLYSB29435.07920.13051.7021.0053.43O
ATOM5218NHISB29537.26219.60452.0391.0054.29N
ATOM5219CAHISB29537.80420.19250.8211.0053.92C
ATOM5221CBHISB29538.09621.64451.0961.0053.38C
ATOM5224CGHISB29538.48222.39449.8831.0053.43C
ATOM5225ND1HISB29539.78322.44749.4381.0052.74N
ATOM5227CE1HISB29539.83023.16148.3321.0054.00C
ATOM5229NE2HISB29538.60423.57448.0481.0054.59N
ATOM5231CD2HISB29537.73923.09148.9931.0053.24C
ATOM5233CHISB29539.10519.43250.4311.0053.86C
ATOM5234OHISB29539.80118.95251.3321.0053.84O
ATOM5236NPROB29639.46719.31949.1441.0053.90N
ATOM5237CAPROB29640.70618.59048.7711.0053.93C
ATOM5239CBPROB29640.67018.60447.2301.0053.67C
ATOM5242CGPROB29639.30718.85246.8961.0053.33C
ATOM5245CDPROB29638.77619.79847.9281.0053.79C
ATOM5248CPROB29642.02719.17749.2211.0053.85C
ATOM5249OPROB29643.01918.57649.0131.0053.95O
ATOM5250NASNB29742.02020.36549.7881.0055.34N
ATOM5251CAASNB29743.21821.10350.2171.0056.36C
ATOM5253CBASNB29743.43822.34349.3291.0056.22C
ATOM5256CGASNB29743.52521.98847.8561.0056.12C
ATOM5257OD1ASNB29742.50021.87647.1901.0055.87O
ATOM5258ND2ASNB29744.73621.80047.3511.0055.34N
ATOM5261CASNB29743.15621.47151.7101.0056.46C
ATOM5262OASNB29743.82022.40752.1371.0056.41O
ATOM5264NLEUB29842.36220.71552.4811.0056.71N
ATOM5265CALEUB29842.35920.76353.9301.0056.79C
ATOM5267CBLEUB29841.02621.24654.4231.0056.14C
ATOM5270CGLEUB29840.65822.63053.9931.0056.05C
ATOM5272CD1LEUB29839.25622.87954.4381.0057.74C
ATOM5276CD2LEUB29841.62623.70754.5731.0057.13C
ATOM5280CLEUB29842.58619.35254.4141.0057.67C
ATOM5281OLEUB29841.85918.44053.9961.0057.07O
ATOM5283NVALB29943.59319.16955.2761.0059.06N
ATOM5284CAVALB29943.88617.82655.8691.0060.00C
ATOM5286CBVALB29945.07817.81456.8821.0059.76C
ATOM5288CG1VALB29944.96318.91457.8701.0064.35C
ATOM5292CG2VALB29945.12916.53957.6781.0059.64C
ATOM5296CVALB29942.60217.30556.4771.0060.10C
ATOM5297OVALB29941.87718.05257.1061.0060.50O
ATOM5299NGLNB30042.29716.04756.2041.0061.87N
ATOM5300CAGLNB30040.95515.47356.3991.0062.49C
ATOM5302CBGLNB30040.50714.66055.1691.0061.97C
ATOM5305CGGLNB30039.08114.05455.3001.0062.54C
ATOM5308CDGLNB30037.95815.03355.0301.0063.67C
ATOM5309OE1GLNB30037.81015.49353.8921.0067.89O
ATOM5310NE2GLNB30037.12215.30156.0381.0060.56N
ATOM5313CGLNB30040.88914.62957.6761.0063.05C
ATOM5314OGLNB30041.73913.77357.9121.0061.84O
ATOM5316NLEUB30139.83314.88558.4531.0064.73N
ATOM5317CALEUB30139.48214.08959.6041.0065.54C
ATOM5319CBLEUB30138.36314.76860.3611.0065.78C
ATOM5322CGLEUB30137.79814.07761.6111.0067.12C
ATOM5324CD1LEUB30138.89913.86162.6701.0069.43C
ATOM5328CD2LEUB30136.61514.91762.1831.0067.01C
ATOM5332CLEUB30139.00912.71859.1461.0066.39C
ATOM5333OLEUB30138.18812.61058.2311.0066.26O
ATOM5335NLEUB30239.55711.69159.7861.0067.35N
ATOM5336CALEUB30239.16810.30359.5971.0068.11C
ATOM5338CBLEUB30240.4059.47759.2601.0068.69C
ATOM5341CGLEUB30241.3159.94458.1331.0069.48C
ATOM5343CD1LEUB30242.5929.09858.1531.0069.38C
ATOM5347CD2LEUB30240.5709.81756.7861.0070.13C
ATOM5351CLEUB30238.5339.65860.8281.0068.40C
ATOM5352OLEUB30237.8438.65060.6941.0068.99O
ATOM5354NGLYB30338.81710.16062.0211.0068.75N
ATOM5355CAGLYB30338.2759.54963.2311.0069.49C
ATOM5358CGLYB30338.66610.29564.4761.0070.27C
ATOM5359OGLYB30339.46011.24964.4101.0070.16O
ATOM5361NVALB30438.0729.89065.5961.0071.26N
ATOM5362CAVALB30438.33910.51166.9141.0072.27C
ATOM5364CBVALB30437.41511.76567.2391.0072.22C
ATOM5366CG1VALB30437.71312.97266.3281.0071.24C
ATOM5370CG2VALB30435.91311.39767.2091.0071.95C
ATOM5374CVALB30438.1479.51268.0341.0073.39C
ATOM5375OVALB30437.5528.44367.8271.0073.23O
ATOM5377NCYSB30538.6539.87769.2131.0075.11N
ATOM5378CACYSB30538.3109.20270.4871.0076.71C
ATOM5380CBCYSB30539.4698.30470.9231.0076.71C
ATOM5383SGCYSB30540.0617.28469.5671.0080.06S
ATOM5385CCYSB30537.99110.24271.5631.0076.81C
ATOM5386OCYSB30538.88610.64772.2981.0076.76O
ATOM5388NTHRB30636.72910.68671.6251.0077.27N
ATOM5389CATHRB30636.30211.76772.5521.0077.61C
ATOM5391CBTHRB30635.97513.08671.7691.0077.86C
ATOM5393OG1THRB30634.94312.87270.7951.0077.79O
ATOM5395CG2THRB30637.20913.57670.9501.0077.27C
ATOM5399CTHRB30635.19511.35073.5531.0078.19C
ATOM5400OTHRB30634.18712.04973.7421.0078.09O
ATOM5402NARGB30735.43410.19374.1851.0078.84N
ATOM5403CAARGB30734.6909.69975.3541.0079.28C
ATOM5405CBARGB30733.9578.37475.0401.0079.16C
ATOM5408CGARGB30732.5608.54174.4011.0079.65C
ATOM5411CDARGB30732.4868.36072.8641.0079.25C
ATOM5414NEARGB30731.2438.92872.2881.0078.87N
ATOM5416CZARGB30730.4688.38771.3191.0077.88C
ATOM5417NH1ARGB30730.7437.19970.7481.0077.45N
ATOM5420NH2ARGB30729.3829.05870.9171.0077.41N
ATOM5423CARGB30735.6839.52976.5131.0079.49C
ATOM5424OARGB30735.66010.32377.4651.0079.71O
ATOM5426NGLUB30836.5798.54076.3931.0079.48N
ATOM5427CAGLUB30837.6158.27677.4111.0079.30C
ATOM5429CBGLUB30838.1026.80777.4551.0079.29C
ATOM5432CGGLUB30837.1725.71676.9131.0079.56C
ATOM5435CDGLUB30837.3725.44675.4231.0079.93C
ATOM5436OE1GLUB30837.7046.39674.6741.0080.96O
ATOM5437OE2GLUB30837.1984.29174.9941.0079.29O
ATOM5438CGLUB30838.8059.19477.0611.0079.29C
ATOM5439OGLUB30839.0799.38375.8691.0079.13O
ATOM5441NPROB30939.4869.78278.0581.0079.04N
ATOM5442CAPROB30940.86510.28477.8681.0078.98C
ATOM5444CBPROB30941.14311.04979.1741.0078.80C
ATOM5447CGPROB30939.82311.29879.7591.0078.63C
ATOM5450CDPROB30938.98910.11479.4031.0078.87C
ATOM5453CPROB30941.8989.14977.6751.0078.88C
ATOM5454OPROB30941.5707.99577.9591.0078.52O
ATOM5455NPROB31043.1379.45077.2581.0078.99N
ATOM5456CAPROB31043.54710.64876.4661.0079.02C
ATOM5458CBPROB31045.08110.50876.4121.0079.17C
ATOM5461CGPROB31045.3589.15377.0211.0079.45C
ATOM5464CDPROB31044.2718.92678.0331.0079.06C
ATOM5467CPROB31043.00810.79875.0271.0078.50C
ATOM5468OPROB31043.1859.90674.1931.0078.68O
ATOM5469NPHEB31142.45711.96774.7231.0077.83N
ATOM5470CAPHEB31141.71312.17873.4781.0077.56C
ATOM5472CBPHEB31140.84913.46473.5541.0078.13C
ATOM5475CGPHEB31139.90613.49574.7631.0078.77C
ATOM5476CD1PHEB31139.00712.43974.9991.0079.88C
ATOM5478CE1PHEB31138.14212.43076.1201.0079.52C
ATOM5480CZPHEB31138.18013.48377.0311.0079.10C
ATOM5482CE2PHEB31139.08314.53876.8201.0078.86C
ATOM5484CD2PHEB31139.94414.54275.6891.0078.70C
ATOM5486CPHEB31142.61912.14472.2201.0076.93C
ATOM5487OPHEB31143.85012.30572.2981.0077.27O
ATOM5489NTYRB31241.98811.87771.0781.0075.60N
ATOM5490CATYRB31242.67111.61969.8101.0074.16C
ATOM5492CBTYRB31242.71610.10669.5001.0074.48C
ATOM5495CGTYRB31243.7979.22370.1111.0074.54C
ATOM5496CD1TYRB31244.9839.72670.6981.0074.24C
ATOM5498CE1TYRB31245.9468.83971.2211.0074.30C
ATOM5500CZTYRB31245.7137.45271.1291.0074.47C
ATOM5501OHTYRB31246.5756.50371.6091.0074.29O
ATOM5503CE2TYRB31244.5706.97170.5531.0073.85C
ATOM5505CD2TYRB31243.6407.84170.0441.0073.73C
ATOM5507CTYRB31241.86912.23868.6801.0072.73C
ATOM5508OTYRB31240.64012.10068.6471.0072.52O
ATOM5510NILEB31342.58012.86867.7501.0070.96N
ATOM5511CAILEB31342.08113.18466.4221.0069.57C
ATOM5513CBILEB31342.19014.69266.1831.0069.43C
ATOM5515CG1ILEB31341.18915.47867.0651.0068.90C
ATOM5518CD1ILEB31341.57116.94867.3301.0068.29C
ATOM5522CG2ILEB31341.97814.99964.7211.0068.84C
ATOM5526CILEB31342.95412.44565.3901.0068.99C
ATOM5527OILEB31344.13912.74165.2731.0069.34O
ATOM5529NILEB31442.36011.54864.6131.0067.46N
ATOM5530CAILEB31443.07810.83763.5691.0067.04C
ATOM5532CBILEB31442.6009.33763.4711.0067.19C
ATOM5534CG1ILEB31443.1328.49564.6331.0067.44C
ATOM5537CD1ILEB31442.8479.00365.9981.0067.98C
ATOM5541CG2ILEB31443.1208.63762.1981.0066.89C
ATOM5545CILEB31442.79511.57262.2831.0066.44C
ATOM5546OILEB31441.64211.65661.8981.0066.69O
ATOM5548NTHRB31543.82612.07861.6081.0066.12N
ATOM5549CATHRB31543.68412.58460.2271.0066.33C
ATOM5551CBTHRB31544.06714.09360.1391.0065.90C
ATOM5553OG1THRB31545.46614.23260.3001.0067.05O
ATOM5555CG2THRB31543.51214.92461.2951.0066.14C
ATOM5559CTHRB31544.51611.76459.2001.0066.52C
ATOM5560OTHRB31545.26110.84559.5531.0066.67O
ATOM5562NGLUB31644.39112.11957.9231.0066.70N
ATOM5563CAGLUB31645.31611.62356.8871.0066.85C
ATOM5565CBGLUB31644.89812.09155.4711.0067.10C
ATOM5568CGGLUB31644.97413.59355.1921.0067.03C
ATOM5571CDGLUB31644.26713.99353.8841.0068.03C
ATOM5572OE1GLUB31644.44813.31952.8411.0066.56O
ATOM5573OE2GLUB31643.52315.00353.8791.0072.06O
ATOM5574CGLUB31646.76012.06157.1771.0066.17C
ATOM5575OGLUB31646.97813.12557.7591.0066.38O
ATOM5577NPHEB31747.70911.23956.7431.0065.06N
ATOM5578CAPHEB31749.12711.48256.9051.0064.62C
ATOM5580CBPHEB31749.87210.17657.2451.0065.17C
ATOM5583CGPHEB31751.35610.35657.3831.0066.01C
ATOM5584CD1PHEB31751.87611.17758.3881.0067.15C
ATOM5586CE1PHEB31753.25911.38058.4971.0067.42C
ATOM5588CZPHEB31754.12510.77357.5871.0067.18C
ATOM5590CE2PHEB31753.6109.96356.5731.0066.79C
ATOM5592CD2PHEB31752.2349.77556.4661.0066.42C
ATOM5594CPHEB31749.67312.07455.6081.0063.60C
ATOM5595OPHEB31749.30211.64054.5231.0063.73O
ATOM5597NMETB31850.60513.01055.7411.0062.40N
ATOM5598CAMETB31851.14313.76054.6361.0061.97C
ATOM5600CBMETB31851.04315.25054.9371.0062.09C
ATOM5603CGMETB31849.58615.70155.0311.0062.79C
ATOM5606SDMETB31848.56615.45853.5391.0065.59S
ATOM5607CEMETB31849.49516.13752.2381.0065.71C
ATOM5611CMETB31852.57613.30954.3801.0061.63C
ATOM5612OMETB31853.45013.38255.2591.0062.01O
ATOM5614NTHRB31952.80012.86053.1441.0060.85N
ATOM5615CATHRB31953.88611.92952.8031.0059.80C
ATOM5617CBTHRB31953.41611.10551.6071.0059.64C
ATOM5619OG1THRB31952.47610.13952.0821.0058.47O
ATOM5621CG2THRB31954.47610.24151.0241.0061.13C
ATOM5625CTHRB31955.21212.63352.5541.0059.25C
ATOM5626OTHRB31956.25812.01152.6791.0059.56O
ATOM5628NTYRB32055.15013.92952.2321.0058.42N
ATOM5629CATYRB32056.28814.74151.8661.0056.99C
ATOM5631CBTYRB32056.07115.24450.4281.0057.33C
ATOM5634CGTYRB32056.12514.11149.3711.0057.70C
ATOM5635CD1TYRB32055.03213.26749.1581.0058.13C
ATOM5637CE1TYRB32055.07412.23048.1921.0058.84C
ATOM5639CZTYRB32056.23112.02347.4181.0058.72C
ATOM5640OHTYRB32056.26810.95546.4801.0057.02O
ATOM5642CE2TYRB32057.33012.87847.6081.0057.30C
ATOM5644CD2TYRB32057.27613.89948.5771.0057.97C
ATOM5646CTYRB32056.58515.88352.8811.0056.79C
ATOM5647OTYRB32057.49016.69052.6301.0057.93O
ATOM5649NGLYB32155.89415.95054.0271.0055.52N
ATOM5650CAGLYB32156.30816.82855.1261.0055.01C
ATOM5653CGLYB32155.85318.25554.9621.0054.92C
ATOM5654OGLYB32154.98318.52254.1671.0055.89O
ATOM5656NASNB32256.39219.19355.7151.0054.81N
ATOM5657CAASNB32255.81320.53155.6761.0055.82C
ATOM5659CBASNB32255.93421.33356.9861.0056.67C
ATOM5662CGASNB32257.32221.77257.2501.0059.45C
ATOM5663OD1ASNB32258.23020.94557.2911.0060.95O
ATOM5664ND2ASNB32257.51523.07357.4441.0064.38N
ATOM5667CASNB32256.40921.29054.5731.0055.03C
ATOM5668OASNB32257.46120.94054.0901.0055.55O
ATOM5670NLEUB32355.73722.37554.2381.0054.09N
ATOM5671CALEUB32356.06223.15153.0941.0053.43C
ATOM5673CBLEUB32354.85224.02252.7591.0053.53C
ATOM5676CGLEUB32354.77424.64051.3721.0054.13C
ATOM5678CD1LEUB32354.53723.51950.3461.0055.21C
ATOM5682CD2LEUB32353.71225.77651.3011.0053.75C
ATOM5686CLEUB32357.36423.99053.2601.0053.45C
ATOM5687OLEUB32357.95524.35452.2601.0054.68O
ATOM5689NLEUB32457.83824.29054.4661.0052.58N
ATOM5690CALEUB32459.17824.90054.6061.0052.25C
ATOM5692CBLEUB32459.47425.35456.0341.0052.59C
ATOM5695CGLEUB32458.66626.54456.5081.0053.69C
ATOM5697CD1LEUB32459.28927.00857.8221.0053.57C
ATOM5701CD2LEUB32458.67127.69655.4481.0054.16C
ATOM5705CLEUB32460.32424.01454.2121.0050.92C
ATOM5706OLEUB32461.12424.37253.3661.0050.69O
ATOM5708NASPB32560.40322.86554.8441.0049.78N
ATOM5709CAASPB32561.48921.92854.5841.0049.19C
ATOM5711CBASPB32561.41720.72455.5151.0049.24C
ATOM5714CGASPB32561.39921.10856.9921.0052.83C
ATOM5715OD1ASPB32561.73722.28257.3941.0059.64O
ATOM5716OD2ASPB32561.04720.26557.8451.0059.33O
ATOM5717CASPB32561.47221.46553.1221.0047.84C
ATOM5718OASPB32562.53221.39752.4721.0047.41O
ATOM5720NTYRB32660.27721.21252.6031.0045.92N
ATOM5721CATYRB32660.12920.87251.2081.0045.83C
ATOM5723CBTYRB32658.65220.64750.8911.0046.16C
ATOM5726CGTYRB32658.35520.09649.5261.0045.58C
ATOM5727CD1TYRB32658.44218.73749.2811.0046.52C
ATOM5729CE1TYRB32658.12918.21348.0191.0046.47C
ATOM5731CZTYRB32657.72219.07646.9971.0045.99C
ATOM5732OHTYRB32657.45318.57045.7691.0046.68O
ATOM5734CE2TYRB32657.60520.41647.2191.0044.66C
ATOM5736CD2TYRB32657.92020.93048.4901.0045.75C
ATOM5738CTYRB32660.71221.96450.2941.0045.56C
ATOM5739OTYRB32661.57521.69449.4571.0045.86O
ATOM5741NLEUB32760.21423.18250.4581.0044.81N
ATOM5742CALEUB32760.67124.29449.6951.0044.18C
ATOM5744CBLEUB32759.82525.51250.0651.0044.60C
ATOM5747CGLEUB32758.43325.70349.4401.0044.78C
ATOM5749CD1LEUB32757.74126.87450.1371.0045.05C
ATOM5753CD2LEUB32758.49025.99947.8891.0043.39C
ATOM5757CLEUB32762.20124.59749.8731.0044.18C
ATOM5758OLEUB32762.86524.96048.9151.0043.53O
ATOM5760NARGB32862.72224.46251.0971.0044.12N
ATOM5761CAARGB32864.14024.63551.4131.0044.29C
ATOM5763CBARGB32864.35624.59052.9181.0044.11C
ATOM5766CGARGB32863.91225.84553.6141.0047.22C
ATOM5769CDARGB32863.73225.78055.1471.0047.72C
ATOM5772NEARGB32863.62827.15555.6791.0051.89N
ATOM5774CZARGB32863.15327.52656.8881.0054.30C
ATOM5775NH1ARGB32862.70226.63357.7671.0056.91N
ATOM5778NH2ARGB32863.11528.82857.2221.0052.31N
ATOM5781CARGB32865.04023.59650.8111.0044.28C
ATOM5782OARGB32866.18323.87250.6261.0044.29O
ATOM5784NGLUB32964.53722.39350.5461.0044.77N
ATOM5785CAGLUB32965.33721.25350.0881.0045.63C
ATOM5787CBGLUB32965.06020.08551.0111.0045.67C
ATOM5790CGGLUB32965.51720.39652.4131.0048.46C
ATOM5793CDGLUB32965.01019.45053.4851.0049.88C
ATOM5794OE1GLUB32964.37118.37353.1881.0053.29O
ATOM5795OE2GLUB32965.27519.84154.6641.0054.85O
ATOM5796CGLUB32965.11320.77448.6491.0045.25C
ATOM5797OGLUB32965.88819.92148.1631.0045.50O
ATOM5799NCYSB33064.08021.30447.9771.0044.83N
ATOM5800CACYSB33063.70620.92146.6071.0044.55C
ATOM5802CBCYSB33062.41921.64146.1611.0043.80C
ATOM5805SGCYSB33062.53123.46246.0361.0046.00S
ATOM5807CCYSB33064.84821.19245.6011.0043.89C
ATOM5808OCYSB33065.84621.87845.9331.0044.55O
ATOM5810NASNB33164.72120.57744.4161.0042.32N
ATOM5811CAASNB33165.48720.92243.2191.0040.75C
ATOM5813CBASNB33165.65719.68942.3281.0039.93C
ATOM5816CGASNB33166.14420.00140.9511.0039.67C
ATOM5817OD1ASNB33165.97821.10140.4491.0043.10O
ATOM5818ND2ASNB33166.70619.01840.2971.0037.26N
ATOM5821CASNB33164.63321.99342.5611.0040.34C
ATOM5822OASNB33163.58821.68042.0471.0040.60O
ATOM5824NARGB33265.09023.24042.5361.0040.06N
ATOM5825CAARGB33264.27924.34741.9831.0039.76C
ATOM5827CBARGB33264.92825.66642.2861.0039.53C
ATOM5830CGARGB33264.93426.00643.7251.0039.04C
ATOM5833CDARGB33265.34527.40743.9661.0041.30C
ATOM5836NEARGB33265.67227.65645.3561.0043.82N
ATOM5838CZARGB33265.84328.87845.8891.0047.86C
ATOM5839NH1ARGB33265.74230.02245.1721.0047.83N
ATOM5842NH2ARGB33266.15928.96647.1721.0049.85N
ATOM5845CARGB33263.97224.29040.4831.0040.24C
ATOM5846OARGB33263.04124.93940.0181.0040.19O
ATOM5848NGLNB33364.73323.50339.7241.0041.33N
ATOM5849CAGLNB33364.37023.21338.3301.0041.60C
ATOM5851CBGLNB33365.48922.56537.5221.0040.28C
ATOM5854CGGLNB33366.78923.31637.4971.0038.01C
ATOM5857CDGLNB33366.64524.81037.1581.0037.58C
ATOM5858OE1GLNB33366.09325.15136.1161.0035.75O
ATOM5859NE2GLNB33367.17125.69538.0291.0035.24N
ATOM5862CGLNB33363.10522.37638.2861.0042.51C
ATOM5863OGLNB33362.36322.54537.3271.0043.43O
ATOM5865NGLUB33462.84221.55539.3251.0043.09N
ATOM5866CAGLUB33461.60620.73539.4481.0044.04C
ATOM5868CBGLUB33461.82819.47040.2791.0044.33C
ATOM5871CGGLUB33462.49018.31739.5551.0046.10C
ATOM5874CDGLUB33462.82317.15440.5141.0048.08C
ATOM5875OE1GLUB33462.44417.22541.7191.0055.37O
ATOM5876OE2GLUB33463.44216.14740.0801.0050.14O
ATOM5877CGLUB33460.44021.48540.0781.0043.28C
ATOM5878OGLUB33459.38621.58539.4711.0044.76O
ATOM5880NVALB33560.61021.95741.2981.0042.40N
ATOM5881CAVALB33559.66022.86541.9811.0042.46C
ATOM5883CBVALB33559.79822.72143.5491.0042.61C
ATOM5885CG1VALB33558.92123.65944.3081.0042.12C
ATOM5889CG2VALB33559.53421.21943.9921.0043.74C
ATOM5893CVALB33559.94224.31941.4371.0042.51C
ATOM5894OVALB33560.40525.24842.1201.0041.41O
ATOM5896NASNB33659.61224.45940.1661.0042.36N
ATOM5897CAASNB33659.83725.61539.3881.0042.47C
ATOM5899CBASNB33659.97025.15537.9271.0044.16C
ATOM5902CGASNB33658.65924.74237.2931.0046.84C
ATOM5903OD1ASNB33657.59824.83537.9101.0055.00O
ATOM5904ND2ASNB33658.72424.31036.0361.0050.06N
ATOM5907CASNB33658.70426.57039.5961.0041.56C
ATOM5908OASNB33657.87226.32140.4211.0040.53O
ATOM5910NALAB33758.63827.62638.7921.0042.68N
ATOM5911CAALAB33757.63128.72738.9661.0042.87C
ATOM5913CBALAB33757.96429.86038.0991.0042.22C
ATOM5917CALAB33756.16728.34438.7561.0043.30C
ATOM5918OALAB33755.34628.76539.5331.0043.77O
ATOM5920NVALB33855.84827.53337.7381.0044.16N
ATOM5921CAVALB33854.50526.91237.6141.0044.19C
ATOM5923CBVALB33854.25926.00436.3011.0044.55C
ATOM5925CG1VALB33854.77026.65935.0221.0044.40C
ATOM5929CG2VALB33854.82624.58136.3881.0044.72C
ATOM5933CVALB33854.10026.07838.8451.0044.51C
ATOM5934OVALB33852.88926.04239.1991.0045.32O
ATOM5936NVALB33955.06525.38939.4731.0043.40N
ATOM5937CAVALB33954.72224.62340.6911.0043.21C
ATOM5939CBVALB33955.72423.47841.0421.0042.87C
ATOM5941CG1VALB33955.44622.86142.4231.0042.90C
ATOM5945CG2VALB33955.64222.38239.9931.0040.89C
ATOM5949CVALB33954.45725.59841.8211.0043.20C
ATOM5950OVALB33953.53425.36642.5801.0043.94O
ATOM5952NLEUB34055.15826.73841.8741.0043.09N
ATOM5953CALEUB34054.84227.77042.8881.0042.40C
ATOM5955CBLEUB34055.84528.92642.9341.0041.12C
ATOM5958CGLEUB34057.32228.61443.3151.0039.97C
ATOM5960CD1LEUB34058.09829.79743.7951.0038.85C
ATOM5964CD2LEUB34057.49827.52644.3731.0042.87C
ATOM5968CLEUB34053.40628.20942.7401.0043.14C
ATOM5969OLEUB34052.62628.06243.6751.0044.25O
ATOM5971NLEUB34153.01728.59341.5391.0044.01N
ATOM5972CALEUB34151.60228.93941.2511.0044.25C
ATOM5974CBLEUB34151.42729.24439.7721.0044.45C
ATOM5977CGLEUB34151.42430.70539.3341.0044.97C
ATOM5979CD1LEUB34151.87531.76440.3801.0045.03C
ATOM5983CD2LEUB34152.21330.80438.0401.0044.69C
ATOM5987CLEUB34150.56527.91141.6131.0044.44C
ATOM5988OLEUB34149.51128.25542.1311.0044.14O
ATOM5990NTYRB34250.85426.66041.2981.0045.44N
ATOM5991CATYRB34249.93825.57041.6071.0046.41C
ATOM5993CBTYRB34250.53724.27441.1361.0046.60C
ATOM5996CGTYRB34249.76923.01741.4501.0046.39C
ATOM5997CD1TYRB34248.38622.91941.2651.0046.14C
ATOM5999CE1TYRB34247.70021.70741.5231.0046.60C
ATOM6001CZTYRB34248.42520.60041.9771.0049.02C
ATOM6002OHTYRB34247.88019.37242.2851.0048.62O
ATOM6004CE2TYRB34249.79820.70342.1741.0050.27C
ATOM6006CD2TYRB34250.45221.89841.9051.0048.65C
ATOM6008CTYRB34249.65125.51843.1041.0047.73C
ATOM6009OTYRB34248.49725.47643.5121.0048.70O
ATOM6011NMETB34350.71125.57343.9041.0048.51N
ATOM6012CAMETB34350.60525.52145.3521.0049.05C
ATOM6014CBMETB34351.99125.52446.0031.0049.15C
ATOM6017CGMETB34352.85524.30245.6681.0050.17C
ATOM6020SDMETB34354.57424.21246.3721.0052.32S
ATOM6021CEMETB34354.74725.84947.1121.0052.41C
ATOM6025CMETB34349.75726.68445.8761.0048.46C
ATOM6026OMETB34348.85426.44746.6831.0048.89O
ATOM6028NALAB34449.98627.90845.3911.0047.96N
ATOM6029CAALAB34449.13729.06845.8121.0048.14C
ATOM6031CBALAB34449.69230.37445.3071.0047.60C
ATOM6035CALAB34447.64728.93645.4161.0047.93C
ATOM6036OALAB34446.76329.32346.1711.0046.98O
ATOM6038NTHRB34547.39428.38644.2291.0048.52N
ATOM6039CATHRB34546.02028.11043.7511.0048.85C
ATOM6041CBTHRB34546.07227.50342.3051.0049.34C
ATOM6043OG1THRB34546.77528.40241.4251.0050.75O
ATOM6045CG2THRB34544.66227.35341.6811.0049.27C
ATOM6049CTHRB34545.29927.14744.6821.0048.53C
ATOM6050OTHRB34544.19727.40345.1011.0048.04O
ATOM6052NGLNB34645.97426.03744.9681.0048.90N
ATOM6053CAGLNB34645.54625.01645.9021.0048.82C
ATOM6055CBGLNB34646.67424.01346.0631.0048.55C
ATOM6058CGGLNB34646.77323.06844.9291.0049.36C
ATOM6061CDGLNB34647.79822.00545.1831.0050.50C
ATOM6062OE1GLNB34647.44120.93745.6551.0049.75O
ATOM6063NE2GLNB34649.07922.30344.9191.0050.51N
ATOM6066CGLNB34645.15825.56947.2641.0048.96C
ATOM6067OGLNB34644.04825.34047.7641.0048.28O
ATOM6069NILEB34746.07726.32547.8401.0048.93N
ATOM6070CAILEB34745.83026.93149.1391.0049.62C
ATOM6072CBILEB34747.16227.48549.7701.0049.74C
ATOM6074CGILEB34748.20026.36049.9611.0050.81C
ATOM6077CD1ILEB34749.67726.93450.1351.0051.35C
ATOM6081CG2ILEB34746.92628.23251.1201.0048.40C
ATOM6085CILEB34744.72328.02949.0761.0049.56C
ATOM6086OILEB34743.99928.14750.0491.0050.95O
ATOM6088NSERB34844.59428.81947.9991.0048.93N
ATOM6089CASERB34843.55129.88647.9341.0049.05C
ATOM6091CBSERB34843.88730.95146.9131.0048.89C
ATOM6094OGSERB34843.85130.40145.6271.0048.89O
ATOM6096CSERB34842.14529.34747.6321.0049.20C
ATOM6097OSERB34841.15429.95148.0321.0049.48O
ATOM6099NSERB34942.07428.24246.8901.0049.19N
ATOM6100CASERB34940.88227.37246.8031.0049.07C
ATOM6102CBSERB34941.25826.11845.9921.0049.03C
ATOM6105OGSERB34940.27725.10045.9881.0049.12O
ATOM6107CSERB34940.28326.98848.1961.0048.88C
ATOM6108OSERB34939.08127.18148.4461.0048.10O
ATOM6110NALAB35041.14026.46849.0721.0048.93N
ATOM6111CAALAB35040.79326.13950.4721.0049.59C
ATOM6113CBALAB35041.99825.55451.1731.0049.82C
ATOM6117CALAB35040.27227.30451.3171.0050.55C
ATOM6118OALAB35039.35927.15352.0841.0050.92O
ATOM6120NMETB35140.87528.46551.1961.0051.81N
ATOM6121CAMETB35140.40729.63151.9481.0053.08C
ATOM6123CBMETB35141.48830.70251.9531.0053.27C
ATOM6126CGMETB35142.85430.28152.4881.0053.87C
ATOM6129SDMETB35142.84829.43454.0591.0056.31S
ATOM6130CEMETB35141.86530.64055.0561.0056.23C
ATOM6134CMETB35139.08830.22251.4351.0053.48C
ATOM6135OMETB35138.28130.70852.2231.0053.66O
ATOM6137NGLUB35238.90630.20650.1111.0053.97N
ATOM6138CAGLUB35237.60230.51449.4391.0053.40C
ATOM6140CBGLUB35237.77130.49447.8901.0053.34C
ATOM6143CGGLUB35236.56630.10547.0481.0054.31C
ATOM6146CDGLUB35236.71630.49845.5691.0056.26C
ATOM6147OE1GLUB35237.48929.82844.8181.0059.72O
ATOM6148OE2GLUB35236.03031.46945.1381.0059.48O
ATOM6149CGLUB35236.46929.59749.9411.0052.20C
ATOM6150OGLUB35235.37130.06650.1611.0051.51O
ATOM6152NTYRB35336.77028.31550.1561.0051.58N
ATOM6153CATYRB35335.80927.33750.7291.0051.45C
ATOM6155CBTYRB35336.38425.92350.6991.0051.05C
ATOM6158CGTYRB35335.60724.90151.4711.0051.39C
ATOM6159CD1TYRB35334.50924.25550.8951.0051.40C
ATOM6161CE1TYRB35333.76823.29051.5921.0050.75C
ATOM6163CZTYRB35334.12922.94152.8731.0051.95C
ATOM6164OHTYRB35333.36921.99253.5271.0052.48O
ATOM6166CE2TYRB35335.22023.56853.4921.0052.52C
ATOM6168CD2TYRB35335.96124.55752.7731.0052.17C
ATOM6170CTYRB35335.43727.69452.1561.0051.34C
ATOM6171OTYRB35334.27427.78852.4941.0051.21O
ATOM6173NLEUB35436.45127.88252.9901.0051.70N
ATOM6174CALEUB35436.25728.36054.3601.0051.19C
ATOM6176CBLEUB35437.55128.25055.1931.0051.56C
ATOM6179CGLEUB35438.23926.87855.3701.0051.86C
ATOM6181CD1LEUB35439.38527.00656.3401.0051.42C
ATOM6185CD2LEUB35437.30725.78055.8551.0053.30C
ATOM6189CLEUB35435.69829.77154.4291.0050.03C
ATOM6190OLEUB35435.05730.06855.4021.0049.16O
ATOM6192NGLUB35535.89730.60053.4111.0049.71N
ATOM6193CAGLUB35535.27131.95253.3731.0050.98C
ATOM6195CBGLUB35535.90932.82352.2751.0050.57C
ATOM6198CGGLUB35535.24234.15151.9741.0050.42C
ATOM6201CDGLUB35536.03834.98950.9481.0052.55C
ATOM6202OE1GLUB35535.94434.74449.6971.0052.19O
ATOM6203OE2GLUB35536.75935.92051.4001.0054.21O
ATOM6204CGLUB35533.74331.82353.1911.0051.27C
ATOM6205OGLUB35532.95132.27254.0191.0050.91O
ATOM6207NLYSB35633.36731.15352.1141.0052.39N
ATOM6208CALYSB35631.97730.73151.8251.0053.31C
ATOM6210CBLYSB35631.98629.67250.6871.0052.80C
ATOM6213CGLYSB35630.62729.36450.1371.0053.68C
ATOM6216CDLYSB35630.67028.89048.6841.0055.06C
ATOM6219CELYSB35629.53229.45947.7901.0056.66C
ATOM6222NZLYSB35629.86529.13646.3311.0056.17N
ATOM6226CLYSB35631.19030.18653.0431.0053.11C
ATOM6227OLYSB35630.04930.60953.2621.0052.88O
ATOM6229NLYSB35731.81429.26953.8051.0052.97N
ATOM6230CALYSB35731.26528.74055.0681.0053.04C
ATOM6232CBLYSB35731.75427.31855.3001.0053.30C
ATOM6235CGLYSB35731.39526.36454.1781.0053.20C
ATOM6238CDLYSB35731.64024.92754.5811.0053.36C
ATOM6241CELYSB35730.36524.06654.7511.0055.93C
ATOM6244NZLYSB35730.54422.69554.0491.0056.88N
ATOM6248CLYSB35731.53329.56656.3351.0053.17C
ATOM6249OLYSB35731.20529.12057.4391.0052.57O
ATOM6251NASNB35832.10230.77056.1651.0053.61N
ATOM6252CAASNB35832.34631.76257.2231.0053.33C
ATOM6254CBASNB35830.99632.31957.7221.0053.57C
ATOM6257CGASNB35831.06133.79658.1981.0054.20C
ATOM6258OD1ASNB35831.93434.57157.8231.0055.77O
ATOM6259ND2ASNB35830.10034.17459.0251.0055.88N
ATOM6262CASNB35833.23531.24358.3731.0053.42C
ATOM6263OASNB35833.07031.64359.5281.0054.20O
ATOM6265NPHEB35934.18030.36058.0331.0053.10N
ATOM6266CAPHEB35935.25729.91958.9311.0052.82C
ATOM6268CBPHEB35935.67228.47558.6041.0054.17C
ATOM6271CGPHEB35934.77627.45959.2031.0055.27C
ATOM6272CD1PHEB35935.01026.99260.4901.0058.03C
ATOM6274CE1PHEB35934.14526.02961.0881.0058.89C
ATOM6276CZPHEB35933.01825.52860.3841.0057.33C
ATOM6278CE2PHEB35932.77625.99259.0781.0058.10C
ATOM6280CD2PHEB35933.66226.98458.5021.0058.68C
ATOM6282CPHEB35936.49430.82758.8661.0051.31C
ATOM6283OPHEB35936.81731.36157.8141.0050.90O
ATOM6285NILEB36037.17530.98960.0001.0050.15N
ATOM6286CAILEB36038.55431.49260.0221.0049.77C
ATOM6288CBILEB36038.66732.84660.7241.0049.77C
ATOM6290CG1ILEB36038.11032.81462.1471.0049.19C
ATOM6293CD1ILEB36038.57434.03962.9731.0049.80C
ATOM6297CG2ILEB36037.96833.93359.8801.0050.05C
ATOM6301CILEB36039.53630.42760.5801.0049.72C
ATOM6302OILEB36039.15129.57161.3651.0049.63O
ATOM6304NHISB36140.78030.46960.0971.0049.57N
ATOM6305CAHISB36141.83129.49160.3991.0049.53C
ATOM6307CBHISB36142.71329.24759.1561.0049.65C
ATOM6310CGHISB36143.74128.16559.3361.0049.95C
ATOM6311ND1HISB36145.05128.41759.7041.0048.80N
ATOM6313CE1HISB36145.70627.27159.8001.0050.27C
ATOM6315NE2HISB36144.87926.29259.4791.0051.03N
ATOM6317CD2HISB36143.64026.82359.2011.0049.19C
ATOM6319CHISB36142.71229.99361.5161.0049.42C
ATOM6320OHISB36143.08729.23162.3991.0049.10O
ATOM6322NARGB36243.12431.25061.3921.0049.61N
ATOM6323CAARGB36243.96631.97162.3521.0050.28C
ATOM6325CBARGB36243.23732.15163.6761.0049.95C
ATOM6328CGARGB36242.13633.18563.6271.0050.78C
ATOM6331CDARGB36241.71233.62264.9851.0049.91C
ATOM6334NEARGB36241.40332.43965.7651.0048.95N
ATOM6336CZARGB36241.54432.32067.0731.0051.46C
ATOM6337NH1ARGB362 41.95933.34367.8451.0051.57N
ATOM6340NH2ARGB362 41.20431.15567.6521.0053.04N
ATOM6343CARGB36245.42331.55162.6001.0050.31C
ATOM6344OARGB36246.09232.24563.3221.0050.08O
ATOM6346NASPB36345.92230.46062.0271.0051.58N
ATOM6347CAASPB36347.36630.11562.1131.0051.84C
ATOM6349CBASPB36347.61729.11463.2441.0052.50C
ATOM6352CGASPB36349.10228.89463.5471.0053.49C
ATOM6353OD1ASPB363 49.93829.81263.3061.0057.02O
ATOM6354OD2ASPB36349.50427.79264.0151.0056.95O
ATOM6355CASPB36347.89729.63360.7611.0052.05C
ATOM6356OASPB36348.50528.56660.6271.0052.49O
ATOM6358NLEUB36447.67030.48159.7601.0052.12N
ATOM6359CALEUB36448.01930.20158.3651.0051.31C
ATOM6361CBLEUB36447.07630.97857.4621.0051.80C
ATOM6364CGLEUB36447.07430.76555.9581.0052.67C
ATOM6366CD1LEUB36446.66629.35355.6181.0053.11C
ATOM6370CD2LEUB36446.13531.82755.2951.0052.29C
ATOM6374CLEUB36449.44430.66458.1791.0049.67C
ATOM6375OLEUB36449.78231.76158.5311.0051.46O
ATOM6377NALAB36550.25629.81857.6071.0047.82N
ATOM6378CAALAB36551.67829.91057.6001.0046.42C
ATOM6380CBALAB36552.21829.95659.0181.0046.55C
ATOM6384CALAB36552.17928.63556.8941.0046.17C
ATOM6385OALAB36551.54027.60156.9051.0045.40O
ATOM6387NALAB36653.33828.74156.2951.0046.80N
ATOM6388CAALAB36653.96827.66855.5531.0047.57C
ATOM6390CBALAB36655.28928.17854.9951.0048.13C
ATOM6394CALAB36654.21026.41256.3901.0047.64C
ATOM6395OALAB36653.97125.32155.9231.0046.90O
ATOM6397NARGB36754.63026.59457.6441.0048.44N
ATOM6398CAARGB36754.87725.48458.5911.0048.55C
ATOM6400CBARGB36755.46525.98559.9181.0047.93C
ATOM6403CGARGB36754.52926.84160.7431.0048.51C
ATOM6406CDARGB36755.13927.55561.9481.0049.87C
ATOM6409NEARGB36754.23028.59162.4821.0053.28N
ATOM6411CZARGB36754.19529.90862.1241.0056.39C
ATOM6412NH1ARGB36755.02830.40161.2191.0060.35N
ATOM6415NH2ARGB36753.32730.75362.6911.0054.63N
ATOM6418CARGB36753.63724.62858.8671.0049.35C
ATOM6419OARGB36753.77023.50159.3391.0050.07O
ATOM6421NASNB36852.45625.17058.5771.0050.19N
ATOM6422CAASNB36851.18524.47758.6901.0050.81C
ATOM6424CBASNB36850.19925.37859.4301.0051.14C
ATOM6427CGASNB36850.63225.65760.8001.0050.73C
ATOM6428OD1ASNB36851.33224.85961.3971.0051.15O
ATOM6429ND2ASNB36850.24726.80361.3201.0052.40N
ATOM6432CASNB36850.57424.05757.3761.0051.32C
ATOM6433OASNB36849.42723.57257.3711.0051.72O
ATOM6435NCYSB36951.29124.25356.2711.0051.29N
ATOM6436CACYSB36950.94123.57855.0291.0051.65C
ATOM6438CBCYSB36951.19324.46753.8681.0051.65C
ATOM6441SGCYSB36950.34326.03854.1591.0055.03S
ATOM6443CCYSB36951.76722.32154.9671.0051.55C
ATOM6444OCYSB36952.93822.30255.3651.0052.33O
ATOM6446NLEUB37051.12921.25054.5361.0051.32N
ATOM6447CALEUB37051.76519.95054.3941.0051.06C
ATOM6449CBLEUB37051.03518.92155.2641.0050.98C
ATOM6452CGLEUB37051.43518.64056.7291.0049.93C
ATOM6454CD1LEUB37052.58019.49357.2031.0050.05C
ATOM6458CD2LEUB37050.26118.73357.6951.0048.45C
ATOM6462CLEUB37051.71719.55552.9471.0050.86C
ATOM6463OLEUB37050.87320.02952.2301.0050.99O
ATOM6465NVALB37152.61918.68052.5301.0051.51N
ATOM6466CAVALB37152.72818.30151.1241.0052.17C
ATOM6468CBVALB37154.11518.63650.5231.0052.20C
ATOM6470CG1VALB37154.04718.60348.9671.0050.93C
ATOM6474CG2VALB37154.61120.01751.0231.0051.52C
ATOM6478CVALB37152.41416.83150.9161.0052.80C
ATOM6479OVALB37152.65015.99651.7891.0053.35O
ATOM6481NGLYB37251.84716.54349.7511.0053.47N
ATOM6482CAGLYB37251.62815.19849.2691.0053.68C
ATOM6485CGLYB37252.15114.94547.8571.0054.31C
ATOM6486OGLYB37253.02215.66047.3081.0054.45O
ATOM6488NGLUB37351.58713.88747.2821.0055.20N
ATOM6489CAGLUB37352.03813.26746.0361.0054.98C
ATOM6491CBGLUB37351.22611.98445.8311.0055.64C
ATOM6494CGGLUB37351.93910.89645.0931.0060.09C
ATOM6497CDGLUB37352.6089.87746.0121.0065.91C
ATOM6498OE1GLUB37351.8399.11846.6681.0069.45O
ATOM6499OE2GLUB37353.8879.79646.0221.0067.34O
ATOM6500CGLUB37351.76914.29544.9241.0054.34C
ATOM6501OGLUB37350.71614.94044.9631.0053.24O
ATOM6503NASNB37452.74014.50044.0181.0054.00N
ATOM6504CAASNB37452.63415.45942.8611.0053.84C
ATOM6506CBASNB37451.62514.91541.8411.0054.18C
ATOM6509CGASNB37451.79315.50540.4131.0054.64C
ATOM6510OD1ASNB37452.83016.11040.0501.0052.89O
ATOM6511ND2ASNB37450.75215.28239.5831.0054.67N
ATOM6514CASNB37452.28516.93543.2131.0053.43C
ATOM6515OASNB37451.35617.54242.6571.0053.15O
ATOM6517NHISB37553.02617.47144.1781.0053.02N
ATOM6518CAHISB37552.92718.88544.6301.0052.54C
ATOM6520CBHISB37553.35419.85443.4991.0052.15C
ATOM6523CGHISB37554.72319.57242.9661.0050.07C
ATOM6524ND1HISB37555.05219.59141.6221.0049.30N
ATOM6526CE1HISB37556.33619.30441.4871.0046.42C
ATOM6528NE2HISB37556.84419.11142.6911.0045.04N
ATOM6530CD2HISB37555.85019.26043.6231.0045.68C
ATOM6532CHISB37551.59019.29545.2601.0051.78C
ATOM6533OHISB37551.24620.49545.2791.0052.18O
ATOM6535NLEUB37650.87818.30845.8101.0050.84N
ATOM6536CALEUB37649.58618.53746.4711.0050.31C
ATOM6538CBLEUB37648.86317.22546.7121.0050.27C
ATOM6541CGLEUB37647.48517.29247.3621.0050.31C
ATOM6543CD1LEUB37646.40117.52646.2781.0052.32C
ATOM6547CD2LEUB37647.22916.04248.1501.0047.19C
ATOM6551CLEUB37649.86519.18847.8111.0049.98C
ATOM6552OLEUB37650.60818.60948.6051.0049.49O
ATOM6554NVALB37749.29720.38248.0481.0049.71N
ATOM6555CAVALB37749.46421.11149.3131.0048.98C
ATOM6557CBVALB37749.95122.50549.0651.0048.72C
ATOM6559CG1VALB37750.28423.17150.3891.0049.65C
ATOM6563CG2VALB37751.18622.47348.2301.0049.10C
ATOM6567CVALB37748.12121.13950.0571.0049.03C
ATOM6568OVALB37747.06721.36749.4301.0049.97O
ATOM6570NLYSB37848.13920.90951.3681.0048.50N
ATOM6571CALYSB37846.90120.90952.1821.0048.97C
ATOM6573CBLYSB37846.44219.47752.5441.0049.43C
ATOM6576CGLYSB37845.89118.58951.3821.0048.53C
ATOM6579CDLYSB37845.47617.23551.8651.0048.74C
ATOM6582CELYSB37844.52516.54550.8701.0050.27C
ATOM6585NZLYSB37844.50515.04050.9861.0048.11N
ATOM6589CLYSB37847.12721.74453.4561.0049.71C
ATOM6590OLYSB37848.11621.55154.1751.0049.45O
ATOM6592NVALB37946.21922.68753.7281.0050.43N
ATOM6593CAVALB37946.32223.52154.9181.0050.48C
ATOM6595CBVALB37945.45124.76554.8191.0050.54C
ATOM6597CG1VALB37945.57125.62856.1151.0050.67C
ATOM6601CG2VALB37945.87525.59553.6171.0049.61C
ATOM6605CVALB37945.92722.64356.0961.0050.97C
ATOM6606OVALB37945.00221.84455.9641.0052.24O
ATOM6608NALAB38046.64922.77657.2131.0051.10N
ATOM6609CAALAB38046.44521.97958.4281.0051.04C
ATOM6611CBALAB38047.48420.87558.4631.0051.41C
ATOM6615CALAB38046.48922.80459.7231.0051.52C
ATOM6616OALAB38046.70224.01659.6831.0052.60O
ATOM6618NASPB38146.26722.12660.8561.0051.45N
ATOM6619CAASPB38146.14922.70562.2081.0050.86C
ATOM6621CBASPB38147.40923.35162.7291.0050.30C
ATOM6624CGASPB38147.38023.48764.2231.0051.47C
ATOM6625OD1ASPB38146.28523.68464.7991.0054.38O
ATOM6626OD2ASPB38148.38223.34564.9421.0053.95O
ATOM6627CASPB38144.99523.65262.3861.0051.12C
ATOM6628OASPB38145.12024.88162.2251.0051.58O
ATOM6630NPHEB38243.89223.07762.8281.0051.55N
ATOM6631CAPHEB38242.69723.85163.1571.0052.00C
ATOM6633CBPHEB38241.47523.14562.5381.0052.71C
ATOM6636CGPHEB38241.64422.88861.0651.0053.02C
ATOM6637CD1PHEB38241.47223.91660.1361.0053.82C
ATOM6639CE1PHEB38241.65923.69258.7701.0054.21C
ATOM6641CZPHEB38242.03722.42258.3191.0055.25C
ATOM6643CE2PHEB38242.21521.37159.2461.0055.72C
ATOM6645CD2PHEB38242.01621.63660.6151.0054.93C
ATOM6647CPHEB38242.54624.12664.6711.0051.17C
ATOM6648OPHEB38241.47024.48765.1131.0050.81O
ATOM6650NGLYB38343.61623.96965.4521.0050.11N
ATOM6651CAGLYB38343.56824.29066.8521.0050.07C
ATOM6654CGLYB38342.98925.67467.1821.0050.37C
ATOM6655OGLYB38342.26025.79468.1621.0050.65O
ATOM6657NLEUB38443.30826.68966.3651.0050.10N
ATOM6658CALEUB38442.78928.04566.4811.0049.79C
ATOM6660CBLEUB38443.96229.02766.3131.0049.37C
ATOM6663CGLEUB38445.11028.95667.3271.0048.94C
ATOM6665CD1LEUB38446.20029.93366.9091.0046.27C
ATOM6669CD2LEUB38444.68329.25868.7921.0047.51C
ATOM6673CLEUB38441.68428.40765.4601.0050.29C
ATOM6674OLEUB38441.53229.57565.1521.0051.84O
ATOM6676NSERB38540.91427.45964.9311.0050.11N
ATOM6677CASERB38539.79627.77164.0001.0050.06C
ATOM6679CBSERB38539.51126.57663.1211.0050.19C
ATOM6682OGSERB38540.48426.54962.1121.0052.84O
ATOM6684CSERB38538.49228.15564.6741.0050.19C
ATOM6685OSERB38538.32227.89365.8231.0050.01O
ATOM6687NARGB38637.56528.75163.9351.0050.70N
ATOM6688CAARGB38636.32029.24564.4951.0051.56C
ATOM6690CBARGB38636.49030.65365.1021.0052.33C
ATOM6693CGARGB38637.35630.84966.3471.0053.70C
ATOM6696CDARGB38636.92430.11167.6221.0056.86C
ATOM6699NEARGB38638.03130.11768.6111.0058.12N
ATOM6701CZARGB38638.72729.05369.0621.0058.91C
ATOM6702NH1ARGB38638.48827.79968.6671.0060.42N
ATOM6705NH2ARGB38639.68129.25469.9601.0058.46N
ATOM6708CARGB38635.25029.38563.4301.0051.77C
ATOM6709OARGB38635.50430.03162.4351.0050.96O
ATOM6711NLEUB38734.04928.84063.6851.0052.61N
ATOM6712CALEUB38732.81429.22262.9401.0052.85C
ATOM6714CBLEUB38731.73728.11763.0041.0053.13C
ATOM6717CGLEUB38730.31328.47662.4731.0053.38C
ATOM6719CD1LEUB38729.91727.75561.2061.0053.46C
ATOM6723CD2LEUB38729.26528.20863.5411.0055.37C
ATOM6727CLEUB38732.21530.54563.4611.0052.49C
ATOM6728OLEUB38731.58830.57764.5021.0052.24O
ATOM6730NMETB38832.32831.60062.6751.0052.75N
ATOM6731CAMETB38831.92432.93263.1031.0052.92C
ATOM6733CBMETB38832.72233.95362.3421.0052.61C
ATOM6736CGMETB38834.16633.93862.6051.0051.08C
ATOM6739SDMETB38834.70435.49161.9191.0053.35S
ATOM6740CEMETB38834.69535.10360.1681.0054.32C
ATOM6744CMETB38830.46233.29862.8581.0053.68C
ATOM6745OMETB38829.95633.08561.7711.0053.92O
ATOM6747NTHRB38929.82533.87363.8821.0054.77N
ATOM6748CATHRB38928.69034.78763.7461.0055.77C
ATOM6750CBTHRB38927.92134.92465.0881.0055.87C
ATOM6752OG1THRB38927.54933.63965.5981.0056.78O
ATOM6754CG2THRB38926.57735.63064.9051.0056.50C
ATOM6758CTHRB38929.27736.14763.3971.0056.91C
ATOM6759OTHRB38930.16936.63664.1041.0057.57O
ATOM6761NGLYB39028.79836.76962.3211.0058.00N
ATOM6762CAGLYB39029.39138.02361.8121.0058.88C
ATOM6765CGLYB39030.72237.72761.1481.0059.36C
ATOM6766OGLYB39031.07036.55261.0181.0059.78O
ATOM6768NASPB39131.46438.75960.7241.0060.07N
ATOM6769CAASPB39132.88838.56760.3201.0060.19C
ATOM6771CBASPB39133.18439.12458.8961.0061.19C
ATOM6774CGASPB39134.57438.62758.2961.0061.68C
ATOM6775OD1ASPB39134.74037.37558.1171.0062.75O
ATOM6776OD2ASPB39135.52139.43357.9571.0061.66O
ATOM6777CASPB39133.83139.15761.3531.0059.13C
ATOM6778OASPB39134.83639.76561.0051.0060.25O
ATOM6780NTHRB39233.50439.00462.6301.0057.77N
ATOM6781CATHRB39234.48739.16663.6911.0056.07C
ATOM6783CBTHRB39234.28340.46664.4151.0055.55C
ATOM6785OG1THRB39234.43741.52463.4751.0054.07O
ATOM6787CG2THRB39235.39140.73765.4351.0054.91C
ATOM6791CTHRB39234.43737.95864.6231.0055.94C
ATOM6792OTHRB39233.35837.35464.8781.0055.72O
ATOM6794NTYRB39335.64337.54865.0111.0055.20N
ATOM6795CATYRB39335.89436.78666.2181.0054.75C
ATOM6797CBTYRB39336.45235.41665.8601.0054.46C
ATOM6800CGTYRB39336.64434.57167.0681.0054.65C
ATOM6801CD1TYRB39335.58133.86367.6141.0053.91C
ATOM6803CE1TYRB39335.74833.09068.7691.0055.30C
ATOM6805CZTYRB39336.99633.05569.4051.0055.84C
ATOM6806OHTYRB39337.17232.27970.5131.0056.63O
ATOM6808CE2TYRB39338.07333.75668.8901.0055.57C
ATOM6810CD2TYRB39337.88934.52467.7261.0055.87C
ATOM6812CTYRB39336.90137.60267.0271.0054.29C
ATOM6813OTYRB39337.86938.06566.4531.0054.77O
ATOM6815NTHRB39436.68637.79268.3321.0054.39N
ATOM6816CATHRB39437.69138.46269.1881.0054.91C
ATOM6818CBTHRB39437.20839.84969.6861.0054.76C
ATOM6820OG1THRB39437.00940.70968.5621.0056.00O
ATOM6822CG2THRB39438.29540.62970.4061.0054.43C
ATOM6826CTHRB39438.20637.56070.3241.0055.16C
ATOM6827OTHRB39437.42637.02471.1171.0055.43O
ATOM6829NALAB39539.53537.43770.3781.0055.30N
ATOM6830CAALAB39540.22736.60371.3261.0055.97C
ATOM6832CBALAB39541.56536.16670.7491.0056.01C
ATOM6836CALAB39540.46637.35972.5971.0057.10C
ATOM6837OALAB39540.60438.59072.5711.0057.98O
ATOM6839NHISB39640.55536.62273.7051.0057.90N
ATOM6840CAHISB39641.18237.10174.9531.0058.76C
ATOM6842CBHISB39641.48135.91275.8961.0059.30C
ATOM6845CGHISB39641.42736.27677.3381.0061.44C
ATOM6846ND1HISB39642.54236.64678.0581.0062.79N
ATOM6848CE1HISB39642.18636.98179.2861.0064.22C
ATOM6850NE2HISB39640.87236.85779.3841.0066.20N
ATOM6852CD2HISB39640.37336.41778.1771.0064.67C
ATOM6854CHISB39642.49037.90774.7581.0058.74C
ATOM6855OHISB39643.22037.69173.7791.0058.79O
ATOM6857NALAB39742.76738.84875.6701.0058.96N
ATOM6858CAALAB39744.13739.42075.8101.0058.93C
ATOM6860CBALAB39744.13740.70176.5811.0058.43C
ATOM6864CALAB39745.05338.37676.4791.0059.16C
ATOM6865OALAB39744.61037.34176.9841.0058.04O
ATOM6867NGLYB39846.35238.58376.3931.0060.00N
ATOM6868CAGLYB39847.29237.53476.8131.0060.70C
ATOM6871CGLYB39847.30336.26775.9661.0060.73C
ATOM6872OGLYB39848.16135.41876.1761.0060.77O
ATOM6874NALAB39946.32836.10575.0601.0060.88N
ATOM6875CAALAB39946.49535.28773.8581.0060.56C
ATOM6877CBALAB39945.19635.17373.0741.0060.48C
ATOM6881CALAB39947.52835.99973.0261.0059.93C
ATOM6882OALAB39947.24737.08072.5291.0060.40O
ATOM6884NLYSB40048.72735.41572.9421.0059.18N
ATOM6885CALYSB40049.80935.90572.0851.0058.43C
ATOM6887CBLYSB40051.17235.72372.7801.0059.26C
ATOM6890CGLYSB40051.43736.68974.0001.0060.73C
ATOM6893CDLYSB40051.13238.14773.6711.0061.59C
ATOM6896CELYSB40051.85739.11474.6221.0063.68C
ATOM6899NZLYSB40051.72140.56274.1591.0063.82N
ATOM6903CLYSB40049.78235.19170.7341.0057.05C
ATOM6904OLYSB40049.52233.99670.6651.0056.84O
ATOM6906NPHEB40150.03135.94169.6601.0055.67N
ATOM6907CAPHEB40150.09035.40368.3081.0054.70C
ATOM6909CBPHEB40148.92135.95367.5241.0055.18C
ATOM6912CGPHEB40147.62035.51268.0661.0055.72C
ATOM6913CD1PHEB40147.18534.17267.8501.0057.74C
ATOM6915CE1PHEB40145.93733.69868.3831.0057.37C
ATOM6917CZPHEB40145.13434.58769.1731.0057.21C
ATOM6919CE2PHE B40145.58735.95069.4001.0057.49C
ATOM6921CD2PHEB40146.82936.39168.8411.0056.67C
ATOM6923CPHEB40151.43135.73067.6321.0054.26C
ATOM6924OPHEB40152.05136.73968.0181.0054.77O
ATOM6926NPROB40251.89134.90966.6591.0052.89N
ATOM6927CAPROB40253.14135.16565.9391.0052.59C
ATOM6929CBPROB40253.24433.98564.9801.0052.04C
ATOM6932CGPROB40251.91533.57464.8041.0052.25C
ATOM6935CDPROB40251.30633.66666.1621.0052.70C
ATOM6938CPROB40253.15836.47365.1671.0051.28C
ATOM6939OPROB40252.41036.65564.2231.0050.93O
ATOM6940NILEB40354.06837.34765.5641.0050.49N
ATOM6941CAILEB40354.11838.71165.0661.0049.71C
ATOM6943CBILEB40355.21439.51365.7791.0049.57C
ATOM6945CG1ILEB40354.85239.60567.2741.0048.53C
ATOM6948CD1ILEB40355.78440.36168.1131.0048.55C
ATOM6952CG2ILEB40355.38140.94265.1311.0050.49C
ATOM6956CILEB40354.23038.79263.5541.0049.87C
ATOM6957OILEB40353.55839.63762.9251.0051.16O
ATOM6959NLYSB40455.03937.91962.9631.0049.88N
ATOM6960CALYSB40455.34938.02761.5181.0049.82C
ATOM6962CBLYSB40456.69137.38961.1961.0050.80C
ATOM6965CGLYSB40457.83538.17461.8041.0053.31C
ATOM6968CDLYSB40459.11837.48061.4601.0058.47C
ATOM6971CELYSB40460.36838.17362.0141.0058.71C
ATOM6974NZLYSB40461.32637.02862.2681.0063.21N
ATOM6978CLYSB40454.25637.54060.5841.0047.84C
ATOM6979OLYSB40454.31837.75259.4151.0047.75O
ATOM6981NTRPB40553.25836.89561.1141.0046.55N
ATOM6982CATRPB40552.20236.34560.3151.0046.04C
ATOM6984CBTRPB40552.14034.82960.5501.0045.86C
ATOM6987CGTRPB40553.21434.11959.7901.0044.84C
ATOM6988CD1TRPB40553.12233.67758.5271.0045.06C
ATOM6990NE1TRPB40554.28433.05158.1411.0045.50N
ATOM6992CE2TRPB40555.18533.14259.1571.0044.92C
ATOM6993CD2TRPB40554.53533.83260.2191.0044.66C
ATOM6994CE3TRPB40555.24634.04661.4081.0046.33C
ATOM6996CZ3TRPB40556.60333.56661.4871.0045.72C
ATOM6998CH2TRPB40557.20332.90160.3981.0043.78C
ATOM7000CZ2TRPB40556.52132.69159.2311.0043.41C
ATOM7002CTRPB40550.88536.96960.5861.0045.54C
ATOM7003OTRPB40550.03036.87459.7281.0046.42O
ATOM7005NTHRB40650.72637.61961.7401.0045.08N
ATOM7006CATHRB40649.46238.11962.1901.0044.69C
ATOM7008CBTHRB40649.46938.23963.6691.0044.33C
ATOM7010OG1THRB40649.88337.00664.2601.0046.89O
ATOM7012CG2THRB40648.07438.48064.2061.0044.14C
ATOM7016CTHRB40649.29739.49261.6461.0045.36C
ATOM7017OTHRB40650.26940.29461.6101.0046.48O
ATOM7019NALAB40748.03839.82161.3471.0045.45N
ATOM7020CAALAB40747.69941.13560.8141.0044.77C
ATOM7022CBALAB40746.32741.12960.2221.0044.93C
ATOM7026CALAB40747.77042.11461.9391.0044.66C
ATOM7027OALAB40747.58641.69163.0451.0044.40O
ATOM7029NPROB40848.02843.40461.6581.0045.22N
ATOM7030CAPROB40848.11644.45962.6441.0044.88C
ATOM7032CBPROB40848.06945.72361.7791.0044.93C
ATOM7035CGPROB40848.61045.36860.5791.0044.95C
ATOM7038CDPROB40848.29343.95860.3271.0045.57C
ATOM7041CPROB40846.99844.51263.6591.0045.59C
ATOM7042OPROB40847.24744.43064.8641.0045.08O
ATOM7043NGLUB40945.77144.63563.1701.0046.70N
ATOM7044CAGLUB40944.60444.80364.0431.0047.26C
ATOM7046CBGLUB40943.36345.23163.2551.0046.76C
ATOM7049CGGLUB40942.74644.21462.3241.0047.23C
ATOM7052CDGLUB40943.52843.95361.0501.0050.93C
ATOM7053OE1GLUB40944.49444.70560.7711.0054.85O
ATOM7054OE2GLUB40943.19342.97060.3361.0051.60O
ATOM7055CGLUB40944.35943.53264.8961.0048.10C
ATOM7056OGLUB40943.83243.62866.0331.0047.56O
ATOM7058NSERB41044.72942.36564.3391.0048.23N
ATOM7059CASERB41044.77241.16565.1261.0049.12C
ATOM7061CBSERB41044.94639.95964.2601.0049.42C
ATOM7064OGSERB41043.79839.79263.4721.0052.68O
ATOM7066CSERB41045.84941.21566.2021.0049.38C
ATOM7067OSERB41045.57440.77667.3081.0050.23O
ATOM7069NLEUB41147.04541.74265.9021.0049.54N
ATOM7070CALEUB41148.09142.02266.9431.0049.72C
ATOM7072CBLEUB41149.47642.43766.3361.0049.50C
ATOM7075CGLEUB41150.29641.37865.5611.0051.21C
ATOM7077CD1LEUB41151.63441.93565.1531.0051.19C
ATOM7081CD2LEUB41150.52340.05366.3601.0052.38C
ATOM7085CLEUB41147.67943.07867.9921.0049.70C
ATOM7086OLEUB41148.01742.93569.1521.0049.53O
ATOM7088NALAB41246.96644.11767.5711.0049.85N
ATOM7089CAALAB41246.72445.30668.3831.0050.42C
ATOM7091CBALAB41246.70946.57367.4871.0049.98C
ATOM7095CALAB41245.43145.22269.2091.0051.15C
ATOM7096OALAB41245.39945.71970.3281.0052.64O
ATOM7098NTYRB41344.37444.62268.6621.0051.39N
ATOM7099CATYRB41343.08144.50269.3161.0051.21C
ATOM7101CBTYRB41342.05545.36968.5811.0052.01C
ATOM7104CGTYRB41342.56846.72668.2231.0053.18C
ATOM7105CD1TYRB41342.44747.79369.1101.0054.41C
ATOM7107CE1TYRB41342.94249.06268.7861.0053.23C
ATOM7109CZTYRB41343.57349.26667.5751.0053.15C
ATOM7110OHTYRB41344.06150.51467.2701.0054.57O
ATOM7112CE2TYRB 41343.71948.21966.6761.0054.14C
ATOM7114CD2TYRB41343.20946.95367.0011.0053.77C
ATOM7116CTYRB41342.56043.06369.3701.0051.19C
ATOM7117OTYRB41341.40042.88369.7061.0051.03O
ATOM7119NASNB41443.36542.04569.0431.0051.30N
ATOM7120CAASNB41442.89040.64669.0011.0051.62C
ATOM7122CBASNB41442.77240.09070.4411.0052.08C
ATOM7125CGASNB41444.12139.97571.1371.0052.36C
ATOM7126OD1ASNB41444.76838.93771.0791.0049.91O
ATOM7127ND2ASNB41444.56341.06571.7691.0053.70N
ATOM7130CASNB41441.57140.45668.2111.0051.85C
ATOM7131OASNB41440.75339.62868.5601.0052.68O
ATOM7133NLYSB41541.37341.24767.1551.0051.82N
ATOM7134CALYSB41540.17841.18666.2871.0051.60C
ATOM7136CBLYSB41539.74342.60065.8011.0052.48C
ATOM7139CGLYSB41538.83943.41366.7641.0053.82C
ATOM7142CDLYSB41538.12244.55466.0371.0053.50C
ATOM7145CELYSB41537.62945.61267.0501.0056.22C
ATOM7148NZLYSB41537.25646.95166.4401.0056.46N
ATOM7152CLYSB41540.56540.36865.0751.0049.64C
ATOM7153OLYSB41541.31740.84464.2311.0049.81O
ATOM7155NPHEB41640.05639.15664.9871.0047.61N
ATOM7156CAPHEB41640.28138.31463.8241.0046.43C
ATOM7158CBPHEB41640.63236.90764.2721.0045.58C
ATOM7161CGPHEB41641.90936.84765.0111.0044.03C
ATOM7162CD1PHEB41641.94137.04366.3881.0042.39C
ATOM7164CE1PHEB41643.12836.97767.0541.0041.98C
ATOM7166CZPHEB41644.33136.77766.3141.0041.32C
ATOM7168CE2PHEB41644.28736.62864.9641.0039.81C
ATOM7170CD2PHEB41643.09236.65164.3231.0041.51C
ATOM7172CPHEB41639.07538.33662.8691.0046.31C
ATOM7173OPHEB41637.96238.71863.2421.0045.52O
ATOM7175NSERB41739.34037.97261.6201.0046.14N
ATOM7176CASERB41738.33338.00360.5771.0046.57C
ATOM7178CBSERB41738.03439.48060.1741.0046.06C
ATOM7181OGSERB41738.99340.00259.2671.0045.60O
ATOM7183CSERB41738.77837.14159.3681.0046.88C
ATOM7184OSERB41739.83436.55159.3671.0047.28O
ATOM7186NILEB41837.96437.07758.3351.0047.08N
ATOM7187CAILEB41838.43236.56257.0551.0047.50C
ATOM7189CBILEB41837.23536.31856.1051.0046.99C
ATOM7191CGILEB41836.51835.05956.6411.0049.87C
ATOM7194CD1ILEB41835.10434.78656.1341.0050.68C
ATOM7198CG2ILEB41837.70436.06054.6911.0046.24C
ATOM7202CILEB41839.55237.43056.4861.0046.42C
ATOM7203OILEB41840.55036.90356.0181.0048.00O
ATOM7205NLYSB41939.44238.74156.6201.0045.30N
ATOM7206CALYSB41940.51839.63256.1781.0044.18C
ATOM7208CBLYSB41940.09641.08256.2101.0043.26C
ATOM7211CGLYSB41938.79741.37955.4791.0043.63C
ATOM7214CDLYSB41938.75440.85954.0361.0043.15C
ATOM7217CELYSB41937.93341.75153.1041.0041.60C
ATOM7220NZLYSB41938.17941.39851.6991.0039.80N
ATOM7224CLYSB41941.81339.44756.9721.0043.94C
ATOM7225OLYSB41942.87739.65356.4151.0043.27O
ATOM7227NSERB42041.75439.02458.2351.0044.25N
ATOM7228CASERB42043.01338.80058.9701.0045.21C
ATOM7230CBSERB42042.82738.64460.4811.0044.92C
ATOM7233OGSERB42042.39737.34360.7981.0047.44O
ATOM7235CSERB42043.75737.62458.3301.0045.51C
ATOM7236OSERB42044.92837.77258.0191.0046.91O
ATOM7238NASPB42143.06636.52058.0451.0045.42N
ATOM7239CAASPB42143.65935.39557.2971.0045.45C
ATOM7241CBASPB42142.66634.23557.1431.0046.29C
ATOM7244CGASPB42142.38633.50358.4631.0049.26C
ATOM7245OD1ASPB42142.68234.04759.5921.0053.74O
ATOM7246OD2ASPB42141.79832.39858.4451.0049.93O
ATOM7247CASPB42144.18135.75355.9131.0044.47C
ATOM7248OASPB42145.18535.19855.4781.0045.25O
ATOM7250NVALB42243.51336.64955.2091.0042.85N
ATOM7251CAVALB42244.06937.17153.9481.0042.15C
ATOM7253CBVALB42242.99338.10353.2691.0042.62C
ATOM7255CG1VALB42243.56639.07352.2231.0043.05C
ATOM7259CG2VALB42241.88437.25752.6821.0041.64C
ATOM7263CVALB42245.51137.82354.1221.0041.82C
ATOM7264OVALB42246.42737.65753.2601.0041.08O
ATOM7266NTRPB42345.71938.52055.2391.0040.82N
ATOM7267CATRPB42347.05239.07755.5421.0040.53C
ATOM7269CBTRPB42347.05339.84956.8461.0039.80C
ATOM7272CGTRPB42348.33340.43657.1711.0039.83C
ATOM7273CD1TRPB42349.42339.79657.6661.0040.26C
ATOM7275NE1TRPB42350.44040.69057.8891.0040.52N
ATOM7277CE2TRPB42350.00841.94157.5691.0039.09C
ATOM7278CD2TRPB42348.67441.81557.1191.0041.19C
ATOM7279CE3TRPB42347.97842.97856.7621.0041.01C
ATOM7281CZ3TRPB42348.65644.23156.8201.0040.90C
ATOM7283CH2TRPB42349.99644.31057.2441.0040.22C
ATOM7285CZ2TRPB42350.68243.17057.6311.0040.16C
ATOM7287CTRPB42348.08637.96655.6001.0039.71C
ATOM7288OTRPB42349.10738.04354.9331.0038.99O
ATOM7290NALAB42447.79336.97156.4311.0039.53N
ATOM7291CAALAB42448.63635.80256.6441.0039.67C
ATOM7293CBALAB42447.98734.81057.5911.0039.62C
ATOM7297CALAB42448.88435.12155.3221.0039.93C
ATOM7298OALAB42450.02334.86854.9591.0039.41O
ATOM7300NPHEB42547.81734.89354.5691.0040.73N
ATOM7301CAPHEB42547.95634.33753.2461.0041.46C
ATOM7303CBPHEB42546.61834.27152.5201.0041.19C
ATOM7306CGPHEB42546.75633.76451.1481.0042.09C
ATOM7307CD1PHEB42546.77932.34250.9151.0041.45C
ATOM7309CE1PHEB42546.98731.81649.6551.0038.78C
ATOM7311CZPHEB42547.19532.71248.5831.0040.92C
ATOM7313CE2PHEB42547.22934.16748.8141.0041.74C
ATOM7315CD2PHEB42547.01234.67050.0921.0039.72C
ATOM7317CPHEB42549.00635.12352.4511.0041.98C
ATOM7318OPHEB42549.85434.51651.8461.0042.33O
ATOM7320NGLYB42648.95536.46952.5031.0043.52N
ATOM7321CAGLYB42650.01437.37151.9591.0042.94C
ATOM7324CGLYB42651.44036.97552.2901.0043.22C
ATOM7325OGLYB42652.30236.95251.4161.0043.25O
ATOM7327NVALB42751.66036.62353.5541.0043.45N
ATOM7328CAVALB42752.98036.20554.0771.0043.77C
ATOM7330CBVALB42753.06336.32755.6241.0043.99C
ATOM7332CG1VALB42754.46835.97356.1471.0045.40C
ATOM7336CG2VALB42752.68737.75656.0711.0044.09C
ATOM7340CVALB42753.29834.77153.6701.0043.37C
ATOM7341OVALB42754.45134.42953.4161.0043.04O
ATOM7343NLEUB42852.27833.94253.6001.0043.10N
ATOM7344CALEUB42852.42832.63053.0601.0043.80C
ATOM7346CBLEUB42851.11931.86053.0841.0043.17C
ATOM7349CGLEUB42851.17430.42952.5641.0045.01C
ATOM7351CD1LEUB42852.48629.66652.8131.0046.52C
ATOM7355CD2LEUB42850.02929.63053.2311.0045.52C
ATOM7359CLEUB42852.96232.70851.6421.0044.29C
ATOM7360OLEUB42853.84531.91551.2631.0045.65O
ATOM7362NLEUB42952.46933.66350.8621.0043.82N
ATOM7363CALEUB42952.91433.77049.4851.0043.60C
ATOM7365CBLEUB42952.12234.82448.7221.0043.53C
ATOM7368CGLEUB42950.75234.48648.2091.0042.53C
ATOM7370CD1LEUB42950.24135.68347.4561.0043.70C
ATOM7374CD2LEUB42950.81733.24947.2851.0042.23C
ATOM7378CLEUB42954.37634.13549.4221.0044.23C
ATOM7379OLEUB42955.08833.69548.4921.0044.56O
ATOM7381NTRPB43054.79034.96350.3921.0044.50N
ATOM7382CATRPB43056.14935.46650.4861.0044.13C
ATOM7384CBTRPB43056.27836.57851.5561.0045.43C
ATOM7387CGTRPB43057.60237.28751.4971.0045.49C
ATOM7388CD1TRPB43057.91838.32250.7031.0046.10C
ATOM7390NE1TRPB43059.23338.68450.8781.0046.68N
ATOM7392CE2TRPB43059.80537.84151.7871.0045.24C
ATOM7393CD2TRPB43058.79536.93952.2061.0045.96C
ATOM7394CE3TRPB43059.11635.95253.1661.0046.57C
ATOM7396CZ3TRPB43060.40935.91653.6751.0046.75C
ATOM7398CH2TRPB43061.40136.86453.2301.0046.23C
ATOM7400CZ2TRPB43061.10537.82352.2981.0045.00C
ATOM7402CTRPB43057.07234.35850.8041.0042.97C
ATOM7403OTRPB43058.14434.33150.2801.0041.66O
ATOM7405NGLUB43156.64733.44351.6621.0043.57N
ATOM7406CAGLUB43157.50032.28552.0481.0044.58C
ATOM7408CBGLUB43156.92131.49953.2171.0043.57C
ATOM7411CGGLUB43156.87232.23054.5581.0045.47C
ATOM7414CDGLUB43156.22331.36355.6571.0048.63C
ATOM7415OE1GLUB43154.93731.25055.7091.0050.27O
ATOM7416OE2GLUB43157.02330.74456.4431.0054.96O
ATOM7417CGLUB43157.66731.34750.8841.0044.43C
ATOM7418OGLUB43158.72330.74550.7271.0045.17O
ATOM7420NILEB43256.61331.21350.0761.0044.85N
ATOM7421CAILEB43256.62730.32548.9001.0044.73C
ATOM7423CBILEB43255.17030.16248.3411.0044.71C
ATOM7425CG1ILEB43254.38629.29149.2941.0044.20C
ATOM7428CD1ILEB43252.93229.32849.0801.0046.03C
ATOM7432CG2ILEB43255.13929.57546.9121.0044.97C
ATOM7436CILEB43257.63830.91747.8771.0044.53C
ATOM7437OILEB43258.60030.19347.4371.0044.41O
ATOM7439NALAB43357.43232.20847.5671.0042.33N
ATOM7440CAALAB43358.30332.95946.7001.0042.53C
ATOM7442CBALAB43357.87434.46046.6711.0043.90C
ATOM7446CALAB43359.79732.88947.0221.0042.39C
ATOM7447OALAB43360.62832.84346.1121.0044.01O
ATOM7449NTHRB43460.15032.90448.2921.0041.40N
ATOM7450CATHRB43461.53832.81048.6921.0040.51C
ATOM7452CBTHRB43461.74433.67349.9361.0039.64C
ATOM7454OG1THRB43460.86133.27550.9961.0038.03O
ATOM7456CG2THRB43461.32335.11149.6731.0039.97C
ATOM7460CTHRB43461.96831.34948.9591.0041.24C
ATOM7461OTHRB43462.99031.15249.5861.0041.64O
ATOM7463NTYRB43561.20930.32048.5471.0041.60N
ATOM7464CATYRB43561.53128.90248.9331.0041.87C
ATOM7466CBTYRB43562.67028.34148.0721.0040.58C
ATOM7469CGTYRB43562.27828.20246.6381.0039.86C
ATOM7470CD1TYRB43562.36229.30345.7471.0038.77C
ATOM7472CE1TYRB43561.97129.18944.4221.0037.75C
ATOM7474CZTYRB43561.50227.93843.9671.0039.39C
ATOM7475OHTYRB43561.12627.77142.6701.0039.34O
ATOM7477CE2TYRB43561.41026.83944.8291.0037.30C
ATOM7479CD2TYRB43561.78026.98146.1551.0037.41C
ATOM7481CTYRB43561.84228.73250.4381.0043.41C
ATOM7482OTYRB43562.77927.98950.8491.0043.02O
ATOM7484NGLYB43661.06729.47251.2391.0044.71N
ATOM7485CAGLYB43661.01729.30352.6841.0046.27C
ATOM7488CGLYB43661.94730.14753.5331.0047.33C
ATOM7489OGLYB43662.34829.74854.6361.0048.29O
ATOM7491NMETB43762.28531.33153.0711.0048.59N
ATOM7492CAMETB43762.94932.24753.9671.0049.82C
ATOM7494CBMETB43763.38733.49053.2641.0049.54C
ATOM7497CGMETB43764.61733.28452.3891.0052.30C
ATOM7500SDMETB43765.23434.91951.7961.0055.51S
ATOM7501CEMETB43765.38435.85753.3751.0058.82C
ATOM7505CMETB43762.02932.62755.1031.0048.51C
ATOM7506OMETB43760.85732.75954.9191.0049.50O
ATOM7508NSERB43862.60332.79056.2791.0048.19N
ATOM7509CASERB43861.94933.39057.4321.0047.57C
ATOM7511CBSERB43862.90633.25358.6091.0047.24C
ATOM7514OGSERB43862.25933.68959.7771.0052.44O
ATOM7516CSERB43861.59834.90757.1741.0046.76C
ATOM7517OSERB43862.48435.66456.7631.0046.75O
ATOM7519NPROB43960.34335.33357.3261.0045.74N
ATOM7520CAPROB43959.94936.74557.0491.0045.91C
ATOM7522CBPROB43958.42036.79757.3331.0045.79C
ATOM7525CGPROB43958.01235.47957.8021.0046.45C
ATOM7528CDPROB43959.18634.50157.6811.0046.24C
ATOM7531CPROB43960.68237.85957.8311.0045.00C
ATOM7532OPROB43961.29537.61458.8751.0045.64O
ATOM7533NTYRB44060.63439.05657.2741.0043.58N
ATOM7534CATYRB44061.34140.21557.7871.0043.59C
ATOM7536CBTYRB44060.53340.86958.8971.0043.85C
ATOM7539CGTYRB44059.10941.15658.5131.0045.19C
ATOM7540CD1TYRB44058.74542.33257.8501.0048.24C
ATOM7542CE1TYRB44057.41642.57257.4961.0046.93C
ATOM7544CZTYRB44056.46441.63257.8261.0045.57C
ATOM7545OHTYRB44055.13841.78957.5421.0047.40O
ATOM7547CE2TYRB44056.80340.50958.4841.0047.26C
ATOM7549CD2TYRB44058.11740.26458.8081.0047.98C
ATOM7551CTYRB44062.75339.89858.2491.0042.40C
ATOM7552OTYRB44063.15940.32859.3161.0041.59O
ATOM7554NPROB44163.50739.15557.4391.0041.60N
ATOM7555CAPROB44164.76138.51257.9251.0041.97C
ATOM7557CBPROB44165.32337.83356.6781.0041.25C
ATOM7560CGPROB44164.67238.55755.5391.0041.33C
ATOM7563CDPROB44163.30238.94155.9971.0041.06C
ATOM7566CPROB44165.69239.59458.4491.0042.48C
ATOM7567OPROB44165.75740.68957.8251.0044.88O
ATOM7568NGLYB44266.28439.37759.6201.0042.00N
ATOM7569CAGLYB44267.19040.35460.2071.0042.52C
ATOM7572CGLYB44266.54541.42161.0661.0042.98C
ATOM7573OGLYB44267.24642.07361.8161.0043.85O
ATOM7575NILEB44365.22341.58360.9911.0043.59N
ATOM7576CAILEB44364.46742.59661.7291.0043.65C
ATOM7578CBILEB44363.27443.07660.9121.0043.19C
ATOM7580CG1LEB44363.78143.66459.5941.0044.00C
ATOM7583CD1ILEB44362.72743.87858.5041.0045.01C
ATOM7587CG2ILEB44362.45544.12661.6871.0043.94C
ATOM7591CILEB44363.97741.98063.0421.0044.13C
ATOM7592OILEB44363.40640.93063.0211.0044.69O
ATOM7594NASPB44464.17642.67864.1651.0045.09N
ATOM7595CAASPB44463.78542.21765.4791.0045.27C
ATOM7597CBASPB44464.45543.05966.5801.0046.01C
ATOM7600CGASPB44464.39442.38367.9761.0050.38C
ATOM7601OD1ASPB44465.23241.48068.2791.0054.48O
ATOM7602OD2ASPB44463.53242.69368.8461.0056.55O
ATOM7603CASPB44462.25242.28465.6091.0045.10C
ATOM7604OASPB44461.60343.24865.1491.0045.64O
ATOM7606NLEUB44561.69141.26366.2651.0044.14N
ATOM7607CALEUB44560.26341.17866.5221.0043.02C
ATOM7609CBLEUB44559.89739.97467.4101.0042.94C
ATOM7612CGLEUB44560.35538.57867.0001.0039.91C
ATOM7614CD1LEUB44559.67937.59867.8381.0039.50C
ATOM7618CD2LEUB44560.05638.31365.5931.0039.23C
ATOM7622CLEUB44559.73942.39767.1851.0042.88C
ATOM7623OLEUB44558.65442.77866.8541.0043.96O
ATOM7625NSERB44660.51043.03168.0761.0042.48N
ATOM7626CASERB44660.07844.26168.7081.0043.16C
ATOM7628CBSERB44661.12544.80869.6751.0043.32C
ATOM7631OGSERB44662.31845.27969.0261.0046.55O
ATOM7633CSERB44659.69645.35867.7341.0043.33C
ATOM7634OSERB44658.94746.23268.1211.0043.82O
ATOM7636NGLNB44760.20145.31166.4901.0043.85N
ATOM7637CAGLNB44760.07446.42265.5021.0043.96C
ATOM7639CBGLNB44761.44446.70164.8291.0044.59C
ATOM7642CGGLNB44762.54947.13565.8041.0044.79C
ATOM7645CDGLNB44762.11348.28166.6961.0046.24C
ATOM7646OE1GLNB44762.19649.44766.2821.0050.99O
ATOM7647NE2GLNB44761.59947.95967.8971.0041.42N
ATOM7650CGLNB44759.02046.25664.4461.0043.16C
ATOM7651OGLNB44758.54047.24263.8981.0042.27O
ATOM7653NVALB44858.60145.01564.2561.0043.37N
ATOM7654CAVALB44857.75644.59763.1491.0043.31C
ATOM7656CBVALB44857.65943.06363.1251.0043.23C
ATOM7658CG1VALB44856.55642.55162.1791.0045.60C
ATOM7662CG2VALB44859.01542.49262.7161.0042.14C
ATOM7666CVALB44856.41845.32663.1651.0043.28C
ATOM7667OVALB44856.09245.92962.1661.0044.31O
ATOM7669NTYRB44955.68945.38364.2761.0043.80N
ATOM7670CATYRB44954.50146.28164.3011.0045.14C
ATOM7672CBTYRB44953.69146.21565.6141.0044.90C
ATOM7675CGTYRB44952.31346.89865.5411.0044.12C
ATOM7676CD1TYRB44952.18948.25565.7791.0046.97C
ATOM7678CE1TYRB44950.94348.91065.7201.0046.64C
ATOM7680CZTYRB44949.81548.19065.4471.0045.85C
ATOM7681OHTYRB44948.66548.91165.3951.0046.60O
ATOM7683CE2TYRB44949.88546.82965.2211.0044.32C
ATOM7685CD2TYRB44951.13646.18765.2661.0044.41C
ATOM7687CTYRB44954.78947.77863.8941.0046.61C
ATOM7688OTYRB44954.06748.29863.0001.0047.56O
ATOM7690NGLUB45055.80248.44264.5001.0046.75N
ATOM7691CAGLUB45056.03149.88664.2711.0046.77C
ATOM7693CBGLUB45057.23250.43265.0551.0047.02C
ATOM7696CGGLUB45057.18951.94765.2771.0047.82C
ATOM7699CDGLUB45058.48452.54565.8991.0049.42C
ATOM7700OE1GLUB45059.26051.67166.4561.0051.76O
ATOM7701OE2GLUB45058.72053.84765.8281.0042.12O
ATOM7702CGLUB45056.26650.11762.8071.0046.93C
ATOM7703OGLUB45055.64650.98662.1911.0046.71O
ATOM7705NLEUB45157.13849.27662.2511.0046.89N
ATOM7706CALEUB45157.47749.29460.8161.0046.73C
ATOM7708CBLEUB45158.48248.15260.4921.0046.28C
ATOM7711CGLEUB45159.90348.34761.0601.0044.24C
ATOM7713CD1LEUB 45160.76347.10160.9181.0042.25C
ATOM7717CD2LEUB45160.60049.58160.4681.0042.74C
ATOM7721CLEUB45156.22849.24459.9191.0047.03C
ATOM7722OLEUB45156.01650.17659.1491.0047.32O
ATOM7724NLEUB45255.37648.21860.0991.0047.10N
ATOM7725CALEUB45254.06748.13759.3791.0046.82C
ATOM7727CBLEUB45253.32446.82559.6601.0045.75C
ATOM7730CGLEUB45254.04045.51259.3271.0046.16C
ATOM7732CD1LEUB45253.51644.36460.1521.0043.64C
ATOM7736CD2LEUB45253.97345.16057.8461.0045.86C
ATOM7740CLEUB45253.13449.34459.6451.0046.45C
ATOM7741OLEUB45252.45349.73558.7611.0046.63O
ATOM7743NGLUB45353.11149.94260.8321.0047.02N
ATOM7744CAGLUB45352.30651.16961.0151.0047.90C
ATOM7746CBGLUB45352.11251.54362.5041.0048.34C
ATOM7749CGGLUB45351.05752.63262.7791.0049.22C
ATOM7752CDGLUB45350.41152.59264.1951.0052.09C
ATOM7753OE1GLUB45351.16252.34465.1941.0058.06O
ATOM7754OE2GLUB45349.14352.83164.3181.0055.89O
ATOM7755CGLUB45352.86952.35560.2111.0046.91C
ATOM7756OGLUB45352.13053.22059.8371.0046.20O
ATOM7758NLYSB45454.16652.33859.9091.0047.09N
ATOM7759CALYSB45454.83453.39059.1451.0047.08C
ATOM7761CBLYSB45456.17153.76059.8151.0047.46C
ATOM7764CGLYSB45456.22553.92161.4151.0047.21C
ATOM7767CDLYSB45455.74555.27861.9311.0048.77C
ATOM7770CELYSB45456.62955.85463.0851.0050.17C
ATOM7773NZLYSB45456.92354.87364.1951.0051.07N
ATOM7777CLYSB45455.03452.97457.6771.0047.19C
ATOM7778OLYSB45455.96953.40457.0201.0048.03O
ATOM7780NASPB45554.15152.12357.1631.0047.51N
ATOM7781CAASPB45554.16451.64055.7681.0047.30C
ATOM7783CBASPB45553.93852.81554.8131.0047.68C
ATOM7786CGASPB45552.55953.45454.9851.0049.87C
ATOM7787OD1ASPB45551.54552.69355.0631.0050.99O
ATOM7788OD2ASPB45552.38554.70855.0041.0052.92O
ATOM7789CASPB45555.31250.71655.2781.0047.15C
ATOM7790OASPB45555.38950.41654.0751.0046.98O
ATOM7792NTYRB45656.15550.20956.1831.0046.38N
ATOM7793CATYRB45657.19349.27255.7631.0046.01C
ATOM7795CBTYRB45658.17748.92256.8801.0045.30C
ATOM7798CGTYRB45659.25747.97056.3851.0043.90C
ATOM7799CD1TYRB45660.37148.43255.6611.0043.05C
ATOM7801CE1TYRB45661.30947.53555.1531.0044.00C
ATOM7803CZTYRB45661.10346.15755.3861.0043.33C
ATOM7804OHTYRB45661.93445.18654.9731.0041.19O
ATOM7806CE2TYRB45660.02845.72456.1051.0044.07C
ATOM7808CD2TYRB45659.12246.61356.5841.0042.69C
ATOM7810CTYRB45656.53247.98855.2991.0046.18C
ATOM7811OTYRB45655.73947.43856.0101.0047.32O
ATOM7813NARGB45756.86347.51654.1151.0045.87N
ATOM7814CAARGB45756.53946.16253.7181.0045.60C
ATOM7816CBARGB45755.34446.12552.7671.0045.00C
ATOM7819CGARGB45754.07246.82553.2121.0044.26C
ATOM7822CDARGB45753.13245.93954.0221.0044.61C
ATOM7825NEARGB45751.86746.57154.4121.0043.28N
ATOM7827CZARGB45751.75047.49155.3561.0043.74C
ATOM7828NH1ARGB45752.82147.96955.9881.0044.12N
ATOM7831NH2ARGB45750.55147.98555.6481.0043.36N
ATOM7834CARGB45757.76745.55853.0251.0046.59C
ATOM7835OARGB45758.59346.28652.4141.0046.60O
ATOM7837NMETB45857.82344.22353.0981.0047.07N
ATOM7838CAMETB45858.82343.40352.4481.0047.52C
ATOM7840CBMETB45858.51541.91252.6541.0046.61C
ATOM7843CGMETB45858.68041.53654.0971.0046.82C
ATOM7846SDMETB45858.77239.80654.4621.0049.50S
ATOM7847CEMETB45857.03439.36754.4361.0052.19C
ATOM7851CMETB45858.90143.70450.9691.0048.40C
ATOM7852OMETB45857.86943.82950.3131.0047.93O
ATOM7854NGLUB45960.13643.86350.4821.0049.94N
ATOM7855CAGLUB45960.46543.93949.0591.0051.52C
ATOM7857CBGLUB45961.97844.01748.8641.0051.77C
ATOM7860CGGLUB45962.65345.35049.1181.0053.89C
ATOM7863CDGLUB45964.18445.19549.2121.0056.32C
ATOM7864OE1GLUB45964.65144.34750.0591.0061.08O
ATOM7865OE2GLUB45964.92245.93948.4761.0061.82O
ATOM7866CGLUB45960.04042.68148.3081.0051.00C
ATOM7867OGLUB45959.96541.58948.8781.0050.53O
ATOM7869NARGB46059.82442.85247.0081.0051.42N
ATOM7870CAARGB46059.51741.74746.1121.0052.12C
ATOM7872CBARGB46059.19142.23844.7031.0051.56C
ATOM7875CGARGB46058.86741.13343.7481.0053.27C
ATOM7878CDARGB46058.22741.55742.4011.0055.17C
ATOM7881NEARGB46059.13742.26541.4991.0058.14N
ATOM7883CZARGB46060.20041.72940.8751.0060.71C
ATOM7884NH1ARGB46060.55540.43641.0241.0063.60N
ATOM7887NH2ARGB46060.93942.50240.0841.0059.53N
ATOM7890CARGB46060.73540.81746.1101.0051.66C
ATOM7891OARGB46061.84241.30845.9081.0052.31O
ATOM7893NPROB46160.56439.52746.4041.0050.97N
ATOM7894CAPROB46161.67038.58646.2891.0051.56C
ATOM7896CBPROB46161.06437.27346.7891.0051.60C
ATOM7899CGPROB46159.93937.68747.6001.0051.63C
ATOM7902CDPROB46159.36038.88146.9491.0050.26C
ATOM7905CPROB46162.13538.39144.8701.0052.44C
ATOM7906OPROB46161.31938.47343.9651.0053.32O
ATOM7907NGLUB46263.41038.08044.6751.0053.32N
ATOM7908CAGLUB46263.89637.74243.3471.0055.00C
ATOM7910CBGLUB46265.36637.23443.3651.0056.22C
ATOM7913CGGLUB46266.41038.18343.9491.0060.07C
ATOM7916CDGLUB46266.22139.62243.4901.0065.95C
ATOM7917OE1GLUB46266.23839.82442.2491.0071.53O
ATOM7918OE2GLUB46266.02040.53844.3471.0068.75O
ATOM7919CGLUB46263.02936.65442.7411.0054.43C
ATOM7920OGLUB46262.68935.71543.4141.0054.88O
ATOM7922NGLYB46362.64436.81641.4901.0054.46N
ATOM7923CAGLYB46361.93635.78240.7591.0054.77C
ATOM7926CGLYB46360.43835.91640.8491.0055.50C
ATOM7927OGLYB46359.73335.28340.0761.0056.51O
ATOM7929NCYSB46459.93736.74541.7641.0055.65N
ATOM7930CACYSB46458.51636.81842.0241.0055.75C
ATOM7932CBCYSB46458.23437.57143.3171.0055.49C
ATOM7935SGCYSB46456.48337.58543.7341.0055.19S
ATOM7937CCYSB46457.86737.55840.8721.0055.99C
ATOM7938OCYSB46458.24338.69340.6331.0057.00O
ATOM7940NPROB46556.90636.95440.1551.0055.91N
ATOM7941CAPROB46556.20637.65739.0861.0055.39C
ATOM7943CBPROB46555.09836.67738.7341.0055.24C
ATOM7946CGPROB46555.65735.35239.0611.0054.51C
ATOM7949CDPROB46556.39335.57140.2941.0055.51C
ATOM7952CPROB46555.60938.94239.5891.0055.73C
ATOM7953OPROB46555.16638.95440.7071.0056.93O
ATOM7954NGLUB46655.60640.00938.8071.0056.49N
ATOM7955CAGLUB46654.97941.26639.2451.0057.21C
ATOM7957CBGLUB46655.01442.36938.1531.0057.15C
ATOM7960CGGLUB46654.78443.80938.6671.0057.94C
ATOM7963CDGLUB46654.68644.91937.5451.0060.39C
ATOM7964OE1GLUB46655.14144.72236.3731.0063.82O
ATOM7965OE2GLUB46654.14046.03637.8361.0062.32O
ATOM7966CGLUB46653.53341.09539.7821.0056.91C
ATOM7967OGLUB46653.20141.71740.8051.0057.75O
ATOM7969NLYSB46752.69540.27939.1281.0055.96N
ATOM7970CALYSB46751.25340.22339.4801.0055.82C
ATOM7972CBLYSB46750.40739.50838.4091.0056.45C
ATOM7975CGLYSB46750.49640.10636.9681.0058.90C
ATOM7978CDLYSB46749.67741.45536.7251.0061.23C
ATOM7981CELYSB46750.19042.23635.4371.0060.98C
ATOM7984NZLYSB46749.39143.43234.9591.0060.57N
ATOM7988CLYSB46751.04239.58040.8651.0054.38C
ATOM7989OLYSB46750.22040.05741.6651.0054.26O
ATOM7991NVALB46851.81738.53241.1511.0052.45N
ATOM7992CAVALB46851.84537.90542.4801.0050.89C
ATOM7994CBVALB46852.75636.66742.5561.0049.97C
ATOM7996CG1VALB46852.66336.04843.9271.0049.26C
ATOM8000CG2VALB46852.37735.63041.5231.0049.97C
ATOM8004CVALB46852.32738.90243.5431.0050.42C
ATOM8005OVALB46851.79138.93344.6411.0050.86O
ATOM8007NTYRB46953.34139.70243.2411.0049.56N
ATOM8008CATYRB46953.74440.71144.2031.0049.49C
ATOM8010CBTYRB46955.08641.34043.8541.0048.31C
ATOM8013CGTYRB46955.53742.27344.9501.0046.63C
ATOM8014CD1TYRB46956.01741.77346.1591.0044.76C
ATOM8016CE1TYRB46956.41742.62047.1911.0045.47C
ATOM8018CZTYRB46956.31843.99947.0181.0045.67C
ATOM8019OHTYRB46956.70744.84448.0201.0045.88O
ATOM8021CE2TYRB46955.82344.52145.8311.0044.67C
ATOM8023CD2TYRB46955.42343.65144.8051.0044.44C
ATOM8025CTYRB46952.65041.77744.4551.0049.56C
ATOM8026OTYRB46952.40842.09845.6051.0049.84O
ATOM8028NGLUB47051.97542.28043.4121.0050.08N
ATOM8029CAGLUB47050.77643.16743.6041.0051.03C
ATOM8031CBGLUB47050.04243.47942.2941.0051.25C
ATOM8034CGGLUB47050.76144.17841.1551.0052.80C
ATOM8037CDGLUB47049.90444.17739.8651.0054.27C
ATOM8038OE1GLUB47048.62044.26339.9631.0057.20O
ATOM8039OE2GLUB47050.51244.06538.7481.0057.98O
ATOM8040CGLUB47049.69342.55544.5301.0050.19C
ATOM8041OGLUB47048.99243.24845.2281.0049.47O
ATOM8043NLEUB47149.55541.24644.4681.0050.05N
ATOM8044CALEUB47148.56840.51645.2451.0050.26C
ATOM8046CBLEUB47148.44239.12544.6321.0050.49C
ATOM8049CGLEUB47147.18638.35344.9481.0052.40C
ATOM8051CD1LEUB47146.06338.68244.0171.0053.17C
ATOM8055CD2LEUB47147.48136.90344.8561.0054.74C
ATOM8059CLEUB47148.99540.43846.7191.0049.96C
ATOM8060OLEUB47148.18040.57147.6391.0049.37O
ATOM8062NMETB47250.28840.19246.9321.0050.03N
ATOM8063CAMETB47250.89940.31848.2701.0049.75C
ATOM8065CBMETB47252.40040.06248.2051.0049.58C
ATOM8068CGMETB47252.76538.64348.3191.0050.04C
ATOM8071SDMETB47254.58838.66048.4141.0051.23S
ATOM8072CEMETB47254.94837.79846.8971.0050.71C
ATOM8076CMETB47250.64341.68148.9541.0048.16C
ATOM8077OMETB47250.23541.71950.1191.0048.22O
ATOM8079NARGB47350.84542.76548.2311.0046.63N
ATOM8080CAARGB47350.63444.08648.8131.0047.12C
ATOM8082CBARGB47351.24045.17247.9341.0046.99C
ATOM8085CGARGB47352.72745.01847.7411.0046.95C
ATOM8088CDARGB47353.56845.32248.9721.0048.50C
ATOM8091NEARGB47354.30946.57448.8241.0049.47N
ATOM8093CZARGB47353.87147.79549.1351.0051.77C
ATOM8094NH1ARGB47352.65948.00649.6261.0057.09N
ATOM8097NH2ARGB47354.67048.84148.9601.0051.95N
ATOM8100CARGB47349.14344.35849.0911.0047.30C
ATOM8101OARGB47348.77944.88250.1541.0048.08O
ATOM8103NALAB47448.29643.96348.1481.0047.28N
ATOM8104CAALAB47446.85843.84448.3571.0047.10C
ATOM8106CBALAB47446.20343.04647.2171.0046.89C
ATOM8110CALAB47446.54743.18049.6761.0047.08C
ATOM8111OALAB47445.93143.80150.5021.0048.05O
ATOM8113NCYSB47547.00641.94349.8771.0046.53N
ATOM8114CACYSB47546.86241.25251.1551.0046.29C
ATOM8116CBCYSB47547.60239.93051.1081.0047.03C
ATOM8119SGCYSB47546.79138.77350.0371.0046.81S
ATOM8121CCYS B47547.37041.98652.3941.0045.96C
ATOM8122OCYSB47546.81241.80353.4701.0046.32O
ATOM8124NTRPB47648.43542.77452.2531.0045.16N
ATOM8125CATRPB47649.00543.50553.3731.0044.35C
ATOM8127CBTRPB47650.53843.48953.2941.0043.69C
ATOM8130CGTRPB47651.16642.13553.2671.0042.95C
ATOM8131CD1TRPB47650.68540.95853.8261.0042.95C
ATOM8133NE1TRPB47651.55239.91553.5891.0041.25N
ATOM8135CE2TRPB47652.62640.40052.8901.0042.10C
ATOM8136CD2TRPB47652.41341.81052.6881.0041.95C
ATOM8137CE3TRPB47653.38342.55151.9971.0040.35C
ATOM8139CZ3TRPB47654.50941.90651.5421.0041.78C
ATOM8141CH2TRPB47654.70540.50751.7611.0042.29C
ATOM8143CZ2TRPB47653.77439.74552.4311.0042.28C
ATOM8145CTRPB47648.47544.93353.5281.0044.73C
ATOM8146OTRPB47649.13245.76654.1611.0045.30O
ATOM8148NGLNB47747.27945.23253.0111.0045.10N
ATOM8149CAGLNB47746.66046.55753.1911.0044.33C
ATOM8151CBGLNB47745.32846.69752.4391.0044.15C
ATOM8154CGGLNB47745.39046.86950.9511.0044.14C
ATOM8157CDGLNB47746.26747.99250.5441.0045.70C
ATOM8158OE1GLNB47745.97549.17450.8401.0048.54O
ATOM8159NE2GLNB47747.37447.65449.8831.0045.18N
ATOM8162CGLNB47746.36946.77054.6661.0044.57C
ATOM8163OGLNB47745.79445.92055.3001.0042.91O
ATOM8165NTRPB47846.73947.94955.1701.0045.68N
ATOM8166CATRPB47846.50348.33156.5491.0046.05C
ATOM8168CBTRPB47846.87749.80056.8051.0044.79C
ATOM8171CGTRPB47846.81550.10158.2821.0044.68C
ATOM8172CD1TRPB47845.82650.76558.9501.0043.03C
ATOM8174NE1TRPB47846.08650.75460.3011.0042.19N
ATOM8176CE2TRPB47847.26750.09660.5331.0042.05C
ATOM8177CD2TRPB47847.74349.64259.2881.0043.64C
ATOM8178CE3TRPB47848.95048.91259.2531.0042.44C
ATOM8180CZ3TRPB47849.62448.65660.4321.0041.99C
ATOM8182CH2TRPB47849.11949.10661.6521.0043.86C
ATOM8184CZ2TRPB47847.95149.85161.7241.0043.39C
ATOM8186CTRPB47845.06648.07556.9841.0046.83C
ATOM8187OTRPB47844.87647.40558.0011.0048.39O
ATOM8189NASNB47944.08148.54856.2101.0047.58N
ATOM8190CAASNB47942.65548.34356.5311.0048.38C
ATOM8192CBASNB47941.77349.45555.9691.0049.73C
ATOM8195CGASNB47940.46849.60556.7521.0054.19C
ATOM8196OD1ASNB47940.45550.20857.8271.0061.13O
ATOM8197ND2ASNB47939.37749.02156.2411.0057.99N
ATOM8200CASNB47942.10446.99256.0121.0048.60C
ATOM8201OASNB47942.28246.67054.8221.0049.02O
ATOM8203NPROB48041.41046.22256.8501.0047.90N
ATOM8204CAPROB48040.84044.93656.4061.0047.89C
ATOM8206CBPROB48040.10244.44957.6431.0047.90C
ATOM8209CGPROB48040.79145.13458.7801.0047.61C
ATOM8212CDPROB48041.11946.48858.2701.0047.35C
ATOM8215CPROB48039.87345.00555.2081.0048.18C
ATOM8216OPROB48039.92544.14154.3311.0048.11O
ATOM8217NSERB48139.01846.03255.1581.0048.48N
ATOM8218CASERB48138.07846.19654.0321.0048.57C
ATOM8220CBSERB48137.10047.32254.2771.0048.17C
ATOM8223OGSERB48137.73948.56254.1401.0049.08O
ATOM8225CSERB48138.77146.37752.6771.0049.17C
ATOM8226OSERB48138.20145.95951.6591.0049.48O
ATOM8228NASPB48240.00446.93852.6791.0049.58N
ATOM8229CAASPB48240.82747.11351.4471.0049.26C
ATOM8231CBASPB48242.02448.07151.6091.0049.40C
ATOM8234CGASPB48241.65149.46552.1331.0050.76C
ATOM8235OD1ASPB48240.53149.99351.8751.0051.54O
ATOM8236OD2ASPB48242.49750.10552.8131.0051.94O
ATOM8237CASPB48241.41045.83450.8821.0048.65C
ATOM8238OASPB48241.82845.83849.7341.0048.82O
ATOM8240NARGB48341.48244.76151.6551.0048.25N
ATOM8241CAARGB48342.18543.57151.1871.0048.07C
ATOM8243CBARGB48342.63242.72852.3501.0048.03C
ATOM8246CGARGB48343.69343.35953.2101.0048.47C
ATOM8249CDARGB48343.89542.63354.5351.0048.62C
ATOM8252NEARGB48344.53743.51255.5011.0049.16N
ATOM8254CZARGB48344.43543.40056.8241.0051.38C
ATOM8255NH1ARGB48343.80442.35857.3801.0052.50N
ATOM8258NH2ARGB48345.00444.31457.6181.0049.87N
ATOM8261CARGB48341.19742.77450.3851.0048.15C
ATOM8262OARGB48340.04842.78750.7641.0048.56O
ATOM8264NPROB48441.60942.02949.3501.0048.11N
ATOM8265CAPROB48440.67041.16448.6031.0048.16C
ATOM8267CBPROB48441.56140.49747.5391.0047.97C
ATOM8270CGPROB48442.86140.50648.1451.0047.84C
ATOM8273CDPROB48442.97341.87948.8131.0048.09C
ATOM8276CPROB48440.04040.05149.4141.0047.96C
ATOM8277OPROB48440.54639.71950.4921.0048.09O
ATOM8278NSERB48538.96539.48548.8671.0047.74N
ATOM8279CASERB48538.38638.22849.3511.0047.65C
ATOM8281CBSERB48536.95538.06648.8441.0047.31C
ATOM8284OCSERB48536.89737.96347.4241.0046.10O
ATOM8286CSERB48539.22237.05548.8391.0048.37C
ATOM8287OSERB48539.93537.18447.8561.0048.58O
ATOM8289NPHEB48639.10635.90349.4901.0049.19N
ATOM8290CAPHEB48639.66034.64748.9501.0049.76C
ATOM8292CBPHEB48639.59933.51549.9811.0049.30C
ATOM8295CGPHEB48640.56833.70351.1211.0050.33C
ATOM8296CD1PHEB48641.95433.74750.8831.0048.94C
ATOM8298CE1PHEB48642.83933.87551.9031.0047.01C
ATOM8300CZPHEB48642.38233.98653.1951.0048.38C
ATOM8302CE2PHEB48641.02833.98353.4621.0048.35C
ATOM8304CD2PHEB486 40.12433.83452.4301.0050.31C
ATOM8306CPHEB48639.04434.19247.6281.0050.28C
ATOM8307OPHEB48639.70233.47146.8631.0051.07O
ATOM8309NALAB48737.80634.58847.3411.0050.36N
ATOM8310CAALAB48737.24734.30246.0161.0050.69C
ATOM8312CBALAB48735.75534.53046.0031.0050.39C
ATOM8316CALAB48737.97935.10244.8981.0050.78C
ATOM8317OALAB48738.42034.49343.9281.0049.54O
ATOM8319NGLUB48838.13536.43145.0851.0051.52N
ATOM8320CAGLUB48839.00537.28944.2401.0052.17C
ATOM8322CBGLUB48839.14538.68844.8131.0051.76C
ATOM8325CGGLUB48837.90739.51644.6831.0053.55C
ATOM8328CDGLUB48838.05540.91945.2821.0054.38C
ATOM8329OE1GLUB488 38.33741.06046.4961.0055.44O
ATOM8330OE2GLUB48837.83941.89144.5371.0057.21O
ATOM8331CGLUB48840.42236.73644.0541.0052.57C
ATOM8332OGLUB48840.92036.67442.9211.0052.92O
ATOM8334NILEB48941.05136.33345.1581.0052.71N
ATOM8335CAILEB48942.42835.81745.1311.0053.14C
ATOM8337CBILEB48942.98735.62746.6031.0053.22C
ATOM8339CG1ILEB48943.36836.99347.2031.0052.71C
ATOM8342CD1ILEB48943.38437.04048.7171.0051.77C
ATOM8346CG2ILEB48944.20434.70246.6521.0052.99C
ATOM8350CILEB48942.56234.53444.2631.0053.84C
ATOM8351OILEB48943.38634.47743.3551.0054.34O
ATOM8353NHISB49041.75133.52844.5491.0054.21N
ATOM8354CAHISB49041.76432.27343.8101.0054.31C
ATOM8356CBHISB49040.71631.32644.3971.0055.03C
ATOM8359CGHISB49040.50130.08743.5971.0054.84C
ATOM8360ND1HISB49041.31528.97743.7141.0056.14N
ATOM8362CE1HISB49040.88928.03942.8901.0057.22C
ATOM8364NE2HISB49039.84228.50842.2341.0057.57N
ATOM8366CD2HISB49039.58229.79042.6581.0054.81C
ATOM8368CHISB49041.48332.46842.3451.0054.84C
ATOM8369OHISB49042.07031.80041.5331.0055.20O
ATOM8371NGLNB49140.55433.35942.0171.0055.89N
ATOM8372CAGLNB49140.33433.79140.6481.0056.45C
ATOM8374CBGLNB49139.24034.83740.5981.0057.05C
ATOM8377CGGLNB49138.86135.35939.2241.0059.32C
ATOM8380CDGLNB49137.94434.41338.4941.0062.51C
ATOM8381OE1GLNB49138.35733.29138.0861.0062.20O
ATOM8382NE2GLNB49136.67834.85138.3211.0063.92N
ATOM8385CGLNB49141.62534.36240.0821.0056.93C
ATOM8386OGLNB49142.05433.93439.0341.0056.92O
ATOM8388NALAB49242.27735.29140.7721.0057.65N
ATOM8389CAALAB49243.56535.79540.2651.0058.86C
ATOM8391CBALAB49244.25636.72341.2721.0058.37C
ATOM8395CALAB49244.50634.64639.8631.0059.63C
ATOM8396OALAB49245.08334.69338.7831.0060.12O
ATOM8398NPHEB49344.59633.61240.7151.0060.62N
ATOM8399CAPHEB49345.52432.47440.5441.0061.20C
ATOM8401CBPHEB49345.81131.75641.8721.0060.84C
ATOM8404CGPHEB49346.78732.48142.7361.0060.62C
ATOM8405CD1PHEB49348.14432.45842.4381.0060.75C
ATOM8407CE1PHEB49349.06333.15343.2471.0060.89C
ATOM8409CZPHEB49348.61433.85344.3571.0059.58C
ATOM8411CE2PHEB49347.27033.85444.6531.0058.93C
ATOM8413CD2PHEB49346.36733.19843.8411.0059.95C
ATOM8415CPHEB49345.09531.44439.5201.0063.06C
ATOM8416OPHEB49345.96230.85938.8491.0063.12O
ATOM8418NGLUB49443.78231.19139.4331.0064.65N
ATOM8419CAGLUB49443.21930.44438.3141.0065.94C
ATOM8421CBGLUB49441.69030.31638.4051.0065.82C
ATOM8424CGGLUB49441.19828.89738.7551.0067.78C
ATOM8427CDGLUB49439.68228.69738.5421.0068.60C
ATOM8428OE1GLUB49439.07529.32037.6211.0069.70O
ATOM8429OE2GLUB49439.08027.89939.3051.0072.77O
ATOM8430CGLUB49443.69831.04636.9631.0065.78C
ATOM8431OGLUB49444.48530.39036.2851.0066.61O
ATOM8433NTHRB49543.30532.28136.6381.0065.70N
ATOM8434CATHRB49543.77133.02235.4451.0066.27C
ATOM8436CBTHRB49543.59134.55035.6681.0066.55C
ATOM8438OG1THRB49542.23534.86536.0351.0067.15O
ATOM8440CG2THRB49543.86535.37034.3911.0066.40C
ATOM8444CTHRB49545.25332.77735.0971.0067.37C
ATOM8445OTHRB49545.59332.29533.9921.0068.13O
ATOM8447NMETB49646.11333.06236.0811.0068.02N
ATOM8448CAMETB49647.56932.92035.9611.0067.97C
ATOM8450CBMETB49648.27433.48137.1921.0067.57C
ATOM8453CGMETB49648.15534.95137.3321.0065.98C
ATOM8456SDMETB49649.11535.55938.7411.0065.69S
ATOM8457CEMETB49648.12435.22240.1601.0062.73C
ATOM8461CMETB49648.01831.47135.7541.0068.66C
ATOM8462OMETB49648.61831.19934.7501.0069.04O
ATOM8464NPHEB49747.71630.54736.6731.0069.72N
ATOM8465CAPHEB49748.08029.09436.5121.0070.34C
ATOM8467CBPHEB49747.71928.26237.8061.0070.36C
ATOM8470CGPHEB49747.97526.74737.7001.0070.15C
ATOM8471CD1PHEB49749.27826.23737.6101.0070.56C
ATOM8473CE1PHEB49749.51524.80837.4821.0070.09C
ATOM8475CZPHEB49748.43923.90637.4481.0069.28C
ATOM8477CE2PHEB49747.12924.40037.5451.0069.73C
ATOM8479CD2PHEB49746.90225.82537.6701.0071.15C
ATOM8481CPHEB49747.54028.45035.1691.0071.18C
ATOM8482OPHEB49747.98327.33834.7861.0071.42O
ATOM8484NGLNB49846.61529.14034.4691.0071.40N
ATOM8485CAGLNB49846.35928.89833.0371.0071.65C
ATOM8487CBGLNB49844.85128.82832.7251.0072.74C
ATOM8490CGGLNB49843.84728.23933.7981.0074.51C
ATOM8493CDGLNB49844.38827.08234.6481.0077.50C
ATOM8494OE1GLNB49845.27026.32334.2031.0079.28O
ATOM8495NE2GLNB49843.85426.94735.8821.0077.78N
ATOM8498CGLNB49847.01429.99732.1931.0071.23C
ATOM8499OGLNB49848.21529.95331.9321.0070.66O
ATOM8501NLYSC23451.1615.079−3.3121.0084.86N
ATOM8502CALYSC23450.0274.587−4.1521.0084.92C
ATOM8504CBLYSC23450.3714.575−5.6451.0084.78C
ATOM8507CGLYSC23450.5455.970−6.2081.0084.60C
ATOM8510CDLYSC23450.9565.950−7.6821.0084.78C
ATOM8513CELYSC23451.5817.283−8.0931.0084.70C
ATOM8516NZLYSC23451.8717.382−9.5481.0084.28N
ATOM8520CLYSC23449.5153.216−3.7001.0085.24C
ATOM8521OLYSC23450.2632.365−3.2001.0084.78O
ATOM8525NTRPC23548.2243.016−3.9581.0085.50N
ATOM8526CATRPC23547.3812.035−3.2681.0085.45C
ATOM8528CBTRPC23545.9522.617−3.0921.0084.79C
ATOM8531CGTRPC23545.8693.990−2.4381.0083.98C
ATOM8532CD1TRPC23546.3665.193−2.9121.0083.64C
ATOM8534NE1TRPC23546.0836.211−2.0351.0083.11N
ATOM8536CE2TRPC23545.3895.693−0.9791.0082.49C
ATOM8537CD2TRPC23545.2324.293−1.2091.0082.73C
ATOM8538CE3TRPC23544.5473.524−0.2561.0082.49C
ATOM8540CZ3TRPC23544.0464.1530.8701.0083.44C
ATOM8542CH2TRPC23544.2065.5501.0601.0084.32C
ATOM8544CZ2TRPC23544.8836.3280.1451.0083.50C
ATOM8546CTRPC23547.3220.719−4.0641.0086.06C
ATOM8547OTRPC23546.552−0.210−3.7371.0086.09O
ATOM8549NGLUC23648.1660.629−5.0861.0086.66N
ATOM8550CAGLUC23647.990−0.326−6.1421.0087.32C
ATOM8552CBGLUC23648.8170.068−7.3551.0087.50C
ATOM8555CGGLUC23648.4941.443−7.9211.0088.15C
ATOM8558CDGLUC23647.1871.514−8.6961.0088.82C
ATOM8559OE1GLUC23646.8550.570−9.4571.0087.60O
ATOM8560OE2GLUC23646.5092.556−8.5711.0090.25O
ATOM8561CGLUC23648.490−1.618−5.5851.0087.71C
ATOM8562OGLUC23649.439−1.609−4.8231.0087.64O
ATOM8564NMETC23747.822−2.710−5.9221.0088.54N
ATOM8565CAMETC23748.209−4.032−5.4471.0089.45C
ATOM8567CBMETC23747.386−4.415−4.2181.0089.64C
ATOM8570CGMETC23745.857−4.382−4.4061.0089.90C
ATOM8573SDMETC23745.033−5.712−3.4921.0090.93S
ATOM8574CEMETC23745.433−7.061−4.3841.0090.25C
ATOM8578CMETC23748.009−5.048−6.5281.0089.63C
ATOM8579OMETC23747.304−4.783−7.4871.0089.93O
ATOM8581NGLUC23848.590−6.223−6.3311.0090.33N
ATOM8582CAGLUC23848.585−7.291−7.3331.0090.87C
ATOM8584CBGLUC23849.825−8.188−7.1291.0090.62C
ATOM8587CGGLUC23849.892−9.462−7.9571.0090.54C
ATOM8590CDGLUC23849.932−9.205−9.4531.0090.68C
ATOM8591OE1GLUC23848.896−8.788−10.0401.0092.10O
ATOM8592OE2GLUC23851.006−9.429−10.0461.0088.72O
ATOM8593CGLUC23847.302−8.097−7.1711.0091.22C
ATOM8594OGLUC23847.096−8.642−6.0921.0091.62O
ATOM8596NARGC23946.479−8.229−8.2211.0091.41N
ATOM8597CAARGC23945.197−8.969−8.0971.0091.90C
ATOM8599CBARGC23944.330−8.842−9.3581.0091.80C
ATOM8602CGARGC23944.650−9.812−10.5041.0091.37C
ATOM8605CDARGC23943.938−9.499−11.8091.0091.13C
ATOM8608NEARGC23944.486−8.314−12.4831.0090.38N
ATOM8610CZARGC23944.040−7.045−12.3981.0089.51C
ATOM8611NH1ARGC23942.993−6.708−11.6451.0088.88N
ATOM8614NH2ARGC23944.668−6.086−13.0881.0089.27N
ATOM8617CARGC23945.336−10.459−7.6661.0092.76C
ATOM8618OARGC23944.423−10.983−7.0171.0093.07O
ATOM8620NTHRC24046.456−11.110−8.0321.0093.35N
ATOM8621CATHRC24046.890−12.431−7.4891.0093.82C
ATOM8623CBTHRC24048.349−12.753−7.9121.0093.80C
ATOM8625OG1THRC24048.529−12.458−9.3021.0093.48O
ATOM8627CG2THRC24048.678−14.266−7.7661.0093.29C
ATOM8631CTHRC24046.849−12.587−5.9621.0094.63C
ATOM8632OTHRC24046.531−13.682−5.4641.0095.01O
ATOM8634NASPC24147.217−11.520−5.2361.0095.30N
ATOM8635CAASPC24147.161−11.491−3.7451.0095.66C
ATOM8637CBASPC24147.511−10.103−3.1711.0095.85C
ATOM8640CGASPC24148.958−9.702−3.4021.0096.55C
ATOM8641OD1ASPC24149.661−10.3264.2401.0097.52O
ATOM8642OD2ASPC24149.468−8.745−2.7791.0097.25O
ATOM8643CASPC24145.800−11.868−3.1811.0096.34C
ATOM8644OASPC24145.731−12.486−2.1221.0096.64O
ATOM8646NILEC24244.739−11.471−3.8911.0097.13N
ATOM8647CAILEC24243.357−11.621−3.4491.0097.68C
ATOM8649CBILEC24242.579−10.273−3.7271.0097.53C
ATOM8651CG1ILEC24242.828−9.326−2.5391.0097.60C
ATOM8654CD1ILEC24242.359−7.914−2.7151.0097.66C
ATOM8658CG2ILEC24241.070−10.486−3.9751.0097.64C
ATOM8662CILEC24242.688−12.892−4.0351.0098.04C
ATOM8663OILEC24242.739−13.128−5.2511.0098.30O
ATOM8665NTHRC24342.086−13.698−3.1441.0098.38N
ATOM8666CATHRC24341.250−14.847−3.5081.0098.44C
ATOM8668CBTHRC24341.141−15.895−2.3221.0098.54C
ATOM8670OG1THRC24342.442−16.311−1.8681.0097.80O
ATOM8672CG2THRC24340.488−17.2022.7801.0098.33C
ATOM8676CTHRC24339.867−14.288−3.8411.0098.81C
ATOM8677OTHRC24339.232−13.673−2.9811.0098.69O
ATOM8679NMETC24439.417−14.475−5.0801.0099.22N
ATOM8680CAMETC24438.030−14.169−5.4441.0099.77C
ATOM8682CBMETC24437.907−13.907−6.9501.00100.08C
ATOM8685CGMETC24438.687−12.680−7.4151.00100.91C
ATOM8688SDMETC24438.463−11.154−6.3501.00103.39S
ATOM8689CEMETC24436.662−10.947−6.3251.00102.89C
ATOM8693CMETC24437.116−15.304−4.9921.0099.81C
ATOM8694OMETC24437.443−16.478−5.2131.0099.88O
ATOM8696NLYSC24535.991−14.943−4.3511.0099.88N
ATOM8697CALYSC24535.077−15.899−3.6841.0099.95C
ATOM8699CBLYSC24535.139−15.733−2.1631.0099.90C
ATOM8702CGLYSC24536.526−15.9781.5591.0099.53C
ATOM8705CDLYSC24536.455−16.198−0.0251.0099.67C
ATOM8708CELYSC24537.304−17.3900.4541.0098.83C
ATOM8711NZLYSC24537.046−17.7161.8941.0098.04N
ATOM8715CLYSC24533.603−15.885−4.1901.00100.18C
ATOM8716OLYSC24533.170−16.886−4.7931.00100.45O
ATOM8718NHISC24632.832−14.811−3.9361.00100.00N
ATOM8719CAHISC24631.441−14.722−4.4561.0099.79C
ATOM8721CBHISC24630.484−15.648−3.6731.0099.90C
ATOM8724CGHISC24630.236−15.239−2.2521.00100.29C
ATOM8725ND1HISC24629.176−14.4361.8861.00100.70N
ATOM8727CE1HISC24629.187−14.2620.5761.00100.31C
ATOM8729NE2HISC24630.210−14.933−0.0761.00100.44N
ATOM8731CD2HISC24630.876−15.5621.1021.00100.68C
ATOM8733CHISC24630.827−13.321−4.5691.0099.47C
ATOM8734OHISC24631.271−12.390−3.9151.0099.03O
ATOM8736NLYSC24729.802−13.228−5.4271.0099.43N
ATOM8737CALYSC24728.957−12.017−5.6611.0099.45C
ATOM8739CBLYSC24727.947−12.289−6.8221.0099.46C
ATOM8742CGLYSC24726.634−11.451−6.9361.0099.38C
ATOM8745CDLYSC24725.562−12.201−7.7581.0099.19C
ATOM8748CELYSC24724.199−11.546−7.6341.0098.82C
ATOM8751NZLYSC24724.245−10.137−8.1111.0098.80N
ATOM8755CLYSC24728.239−11.559−4.3841.0099.32C
ATOM8756OLYSC24727.975−12.357−3.4831.0099.35O
ATOM8758NLEUC24827.922−10.268−4.3291.0099.34N
ATOM8759CALEUC24827.407−9.629−3.1141.0099.22C
ATOM8761CBLEUC24828.536−9.560−2.0591.0099.35C
ATOM8764CGLEUC24828.159−9.351−0.5801.0099.81C
ATOM8766CD1LEUC24829.043−10.2140.3711.0099.31C
ATOM8770CD2LEUC24828.172−7.838−0.1731.00100.61C
ATOM8774CLEUC24826.857−8.218−3.4071.0099.06C
ATOM8775OLEUC24825.662−7.946−3.2771.0098.76O
ATOM8777NGLYC25424.384−6.467−7.5911.00108.36N
ATOM8778CAGLYC25425.451−5.599−8.1041.00108.51C
ATOM8781CGLYC25426.846−6.211−8.1421.00108.59C
ATOM8782OGLYC25427.044−7.356−7.6861.00108.70O
ATOM8784NGLUC25527.812−5.418−8.6391.00108.45N
ATOM8785CAGLUC25529.218−5.854−8.9111.00108.34C
ATOM8787CBGLUC25529.758−5.083−10.1401.00108.26C
ATOM8790CGGLUC25528.939−5.286−11.4151.00109.15C
ATOM8793CDGLUC25528.803−6.756−11.8421.00110.72C
ATOM8794OE1GLUC25529.692−7.591−11.5061.00110.51O
ATOM8795OE2GLUC25527.793−7.085−12.5151.00111.23O
ATOM8796CGLUC25530.227−5.811−7.7141.00107.99C
ATOM8797OGLUC25531.435−5.555−7.8771.00107.25O
ATOM8799NVALC25629.703−6.122−6.5261.00107.88N
ATOM8800CAVALC25630.454−6.183−5.2721.00107.97C
ATOM8802CBVALC25629.633−5.545−4.0961.00107.99C
ATOM8804CG1VALC25630.308−5.763−2.7131.00108.35C
ATOM8808CG2VALC25629.400−4.045−4.3481.00108.16C
ATOM8812CVALC25630.768−7.671−5.0041.00107.74C
ATOM8813OVALC25629.921−8.554−5.2561.00107.77O
ATOM8815NTYRC25731.983−7.934−4.5141.00107.19N
ATOM8816CATYRC25732.472−9.292−4.3021.00106.96C
ATOM8818CBTYRC25733.331−9.729−5.5131.00107.49C
ATOM8821CGTYRC25732.518−10.065−6.7771.00108.24C
ATOM8822CDTYRC25732.095−9.049−7.6681.00108.98C
ATOM8824CE1TYRC25731.328−9.353−8.8331.00108.46C
ATOM8826CZTYRC25730.997−10.681−9.1111.00108.09C
ATOM8827OHTYRC25730.263−10.958−10.2341.00108.03O
ATOM8829CE2TYRC25731.406−11.710−8.2531.00108.05C
ATOM8831CD2TYRC25732.166−11.400−7.0891.00108.45C
ATOM8833CTYRC25733.252−9.402−2.9791.00106.19C
ATOM8834OTYRC25734.246−8.701−2.7901.00105.86O
ATOM8836NGLUC25832.784−10.259−2.0621.00105.32N
ATOM8837CAGLUC25833.590−10.648−0.9071.00104.86C
ATOM8839CBGLUC25832.860−11.5700.0801.00104.83C
ATOM8842CGGLUC25833.647−11.8061.3791.00104.93C
ATOM8845CDGLUC25833.613−13.2411.9101.00104.95C
ATOM8846OE1GLUC25833.985−14.1921.1881.00105.36O
ATOM8847OE2GLUC25833.249−13.4213.0851.00104.39O
ATOM8848CGLUC25834.774−11.397−1.4711.00104.59C
ATOM8849OGLUC25834.597−12.419−2.1371.00104.59O
ATOM8851NGLYC25935.959−10.841−1.2651.00104.01N
ATOM8852CAGLYC25937.198−11.559−1.4831.00103.54C
ATOM8855CGLYC25937.780−11.997−0.1571.00103.14C
ATOM8856OGLYC25937.152−11.8800.9021.00103.00O
ATOM8858NVALC26038.976−12.562−0.2511.00102.66N
ATOM8859CAVALC26039.933−12.6140.8521.00102.10C
ATOM8861CBVALC26040.083−14.0861.4011.00102.14C
ATOM8863CG1VALC26041.466−14.3802.0101.00101.62C
ATOM8867CG2VALC26038.974−14.3712.4241.00101.91C
ATOM8871CVALC26041.224−11.9820.3011.00101.87C
ATOM8872OVALC26041.472−12.057−0.9011.00101.80O
ATOM8874NTRPC26141.979−11.3061.1721.00101.46N
ATOM8875CATRPC26143.363−10.8830.9061.00101.15C
ATOM8877CBTRPC26143.607−9.4521.4241.00100.56C
ATOM8880CGTRPC26144.820−8.7510.8591.00100.08C
ATOM8881CD1TRPC26146.019−9.3140.5081.0099.76C
ATOM8883NE1TRPC26146.878−8.3490.0381.0099.88N
ATOM8885CE2TRPC26146.257−7.1280.0901.0099.91C
ATOM8886CD2TRPC26144.954−7.3430.6091.00100.10C
ATOM8887CE3TRPC26144.095−6.2300.7551.0099.78C
ATOM8889CZ3TRPC26144.568−4.9480.3851.0099.66C
ATOM8891CH2TRPC26145.877−4.776−0.1211.0099.48C
ATOM8893CZ2TRPC26146.731−5.844−0.2761.0099.65C
ATOM8895CTRPC26144.226−11.9441.6121.00101.19C
ATOM8896OTRPC26144.649−11.7592.7631.00101.16O
ATOM8898NLYSC26244.470−13.0510.8921.00101.20N
ATOM8899CALYSC26245.018−14.3371.4371.00100.96C
ATOM8901CBLYSC26245.228−15.3450.2721.00100.90C
ATOM8904CGLYSC26245.455−16.8110.6591.00100.96C
ATOM8907CDLYSC26244.226−17.5141.2521.00100.64C
ATOM8910CELYSC26244.633−18.8931.8161.00100.87C
ATOM8913NZLYSC26243.535−19.6752.4751.00100.56N
ATOM8917CLYSC26246.296−14.2172.3201.00100.80C
ATOM8918OLYSC26246.505−15.0243.2281.00100.85O
ATOM8920NLYSC26347.124−13.2112.0281.00100.60N
ATOM8921CALYSC26348.274−12.7552.8661.00100.26C
ATOM8923CBLYSC26348.863−11.5032.1911.00100.47C
ATOM8926CGLYSC26350.044−10.7582.8251.00100.44C
ATOM8929CDLYSC26350.305−9.5451.9111.00100.63C
ATOM8932CELYSC26351.438−8.6502.3341.00100.87C
ATOM8935NZLYSC26351.427−7.4161.4781.00100.34N
ATOM8939CLYSC26347.950−12.4444.3471.0099.91C
ATOM8940OLYSC26348.749−12.7665.2261.0099.93O
ATOM8942NTYRC26446.804−11.8054.5991.0099.27N
ATOM8943CATYRC26446.383−11.3955.9451.0098.82C
ATOM8945CBTYRC26445.985−9.9135.9421.0098.51C
ATOM8948CGTYRC26446.981−8.9645.2771.0098.09C
ATOM8949CD1TYRC26448.279−8.7905.7781.0097.70C
ATOM8951CE1TYRC26449.196−7.8865.1591.0097.83C
ATOM8953CZTYRC26448.804−7.1544.0371.0097.99C
ATOM8954OHTYRC26449.659−6.2703.4081.0097.04O
ATOM8956CE2TYRC26447.524−7.3223.5301.0098.60C
ATOM8958CD2TYRC26446.615−8.2154.1551.0098.55C
ATOM8960CTYRC26445.220−12.2856.4061.0098.17C
ATOM8961OTYRC26444.418−11.9207.2661.0097.16O
ATOM8963NTHRC26739.439−11.2425.0861.0099.88N
ATOM8964CATHRC26738.257−10.9914.2641.0099.96C
ATOM8966CBTHRC26736.983−11.5994.9411.0099.78C
ATOM8968OG1THRC26737.096−13.0294.9811.0099.22O
ATOM8970CG2THRC26735.719−11.3814.1121.0099.73C
ATOM8974CTHRC26738.110−9.4823.9521.00100.07C
ATOM8975OTHRC26738.279−8.6314.8391.0099.68O
ATOM8977NVALC26837.819−9.1822.6781.00100.39N
ATOM8978CAVALC26837.606−7.8062.1721.00100.41C
ATOM8980CBVALC26838.913−7.1811.5841.00100.39C
ATOM8982CG1 VALC26839.827−6.6982.6991.00100.54C
ATOM8986CG2VALC26839.654−8.1540.6671.00100.69C
ATOM8990CVALC26836.471−7.7191.1271.00100.62C
ATOM8991OVALC26836.095−8.7300.5141.00100.73O
ATOM8993NALAC26935.937−6.5060.9551.00100.66N
ATOM8994CAALAC26934.895−6.222−0.0211.00100.97C
ATOM8996CBALAC26933.877−5.2990.5671.00101.03C
ATOM9000CALAC26935.572−5.600−1.2351.00101.13C
ATOM9001OALAC26936.315−4.637−1.0891.00101.10O
ATOM9003NVALC27035.324−6.169−2.4201.00101.70N
ATOM9004CAVALC27036.025−5.817−3.6761.00102.13C
ATOM9006CBVALC27036.998−6.957−4.1331.00102.14C
ATOM9008CG1VALC27037.547−6.727−5.5421.00101.98C
ATOM9012CG2VALC27038.151−7.090−3.1511.00102.21C
ATOM9016CVALC27035.020−5.481−4.7961.00102.60C
ATOM9017OVALC27034.208−6.337−5.1671.00102.80O
ATOM9019NLYSC27135.109−4.258−5.3381.00103.03N
ATOM9020CALYSC27134.179−3.746−6.3591.00103.33C
ATOM9022CBLYSC27133.759−2.290−6.0351.00103.24C
ATOM9025CGLYSC27133.252−1.490−7.2621.00103.58C
ATOM9028CDLYSC27132.318−0.341−6.9501.00103.33C
ATOM9031CELYSC27131.8500.292−8.2501.00102.48C
ATOM9034NZLYSC27130.6851.115−7.9741.00103.09N
ATOM9038CLYSC27134.833−3.833−7.7511.00103.68C
ATOM9039OLYSC27135.926−3.315−7.9221.00103.32O
ATOM9041NTHRC27234.121−4.421−8.7291.00104.18N
ATOM9042CATHRC27234.618−4.642−10.1151.00104.48C
ATOM9044CBTHRC27234.731−6.195−10.4521.00104.62C
ATOM9046OG1THRC27235.540−6.390−11.6201.00104.99O
ATOM9048CG2THRC27233.376−6.856−10.8301.00104.16C
ATOM9052CTHRC27233.798−3.895−11.1941.00104.84C
ATOM9053OTHRC27232.619−3.570−10.9761.00104.74O
ATOM9055NLEUC27334.447−3.662−12.3491.00105.16N
ATOM9056CALEUC27333.908−2.897−13.4931.00105.15C
ATOM9058CBLEUC27334.895−1.787−13.8901.00105.19C
ATOM9061CGLEUC27334.521−0.752−14.9751.00105.28C
ATOM9063CD1LEUC27333.2570.030−14.6811.00105.26C
ATOM9067CD2LEUC27335.6700.225−15.2031.00105.19C
ATOM9071CLEUC27333.668−3.836−14.6841.00105.40C
ATOM9072OLEUC27334.472−4.753−14.9341.00105.48O
ATOM9074NLYSC27432.592−3.573−15.4381.00105.39N
ATOM9075CALYSC27432.065−4.521−16.4481.00105.24C
ATOM9077CBLYSC27430.558−4.266−16.6981.00105.27C
ATOM9080CGLYSC27429.675−4.302−15.4111.00105.20C
ATOM9083CDLYSC27428.191−4.025−15.6981.00105.02C
ATOM9086CELYSC27427.350−4.012−14.4281.00104.29C
ATOM9089NZLYSC27427.736−2.929−13.4831.00103.53N
ATOM9093CLYSC27432.869−4.464−17.7531.00105.09C
ATOM9094OLYSC27432.383−4.826−18.8301.00104.84O
ATOM9096NASPC27635.241−3.799−19.9311.00100.89N
ATOM9097CAASPC27635.626−2.705−20.8461.00100.82C
ATOM9099CBASPC27635.925−3.262−22.2651.00100.90C
ATOM9102CGASPC27634.764−4.076−22.8601.00100.82C
ATOM9103OD1ASPC27634.413−5.145−22.3021.00100.23O
ATOM9104OD2ASPC27634.162−3.730−23.8971.00100.56O
ATOM9105CASPC27634.644−1.498−20.9391.00100.83C
ATOM9106OASPC27634.994−0.466−21.5301.00100.85O
ATOM9108NTHRC27733.464−1.594−20.3161.00100.64N
ATOM9109CATHRC27732.297−0.797−20.7351.00100.50C
ATOM9111CBTHRC27730.975−1.542−20.3431.00100.49C
ATOM9113OG1THRC27730.951−2.833−20.9751.00100.09O
ATOM9115CG2THRC27729.706−0.850−20.8941.00100.30C
ATOM9119CTHRC27732.2920.694−20.2851.00100.56C
ATOM9120OTHRC27732.8221.047−19.2191.00100.64O
ATOM9122NMETC27831.7051.516−21.1741.00100.38N
ATOM9123CAMETC27831.3802.979−21.0831.00100.16C
ATOM9125CBMETC27829.8713.166−21.3181.00100.17C
ATOM9128CGMETC27829.4713.092−22.7841.00101.06C
ATOM9131SDMETC27827.6913.284−22.9901.00102.76S
ATOM9132CEMETC27827.0501.702−22.1531.00102.46C
ATOM9136CMETC27831.7753.893−19.9131.0099.41C
ATOM9137OMETC27832.5184.861−20.1121.0099.48O
ATOM9139NGLUC27931.2353.626−18.7251.0098.50N
ATOM9140CAGLUC27931.3894.522−17.5531.0097.55C
ATOM9142CBGLUC27930.0634.561−16.7541.0097.90C
ATOM9145CGGLUC27928.8975.263−17.4841.0098.44C
ATOM9148CDGLUC27927.5184.724−17.0741.0099.13C
ATOM9149OE1GLUC 27927.1883.580−17.4891.00101.98O
ATOM9150OE2GLUC 27926.7625.422−16.3391.0099.66O
ATOM9151CGLUC27932.6324.140−16.6921.0096.00C
ATOM9152OGLUC27932.5554.014−15.4701.0095.28O
ATOM9154NVALC28033.7754.001−17.3741.0094.45N
ATOM9155CAVALC28035.0973.737−16.7771.0093.59C
ATOM9157CBVALC28036.1983.456−17.8811.0093.13C
ATOM9159CG1VALC28037.5953.243−17.2661.0092.50C
ATOM9163CG2VALC28035.8062.256−18.7851.0093.44C
ATOM9167CVALC28035.5464.933−15.9401.0091.75C
ATOM9168OVALC28036.1924.775−14.9071.0091.50O
ATOM9170NGLUC28135.2246.133−16.4051.0090.30N
ATOM9171CAGLUC28135.5827.332−15.6861.0088.98C
ATOM9173CBGLUC28135.3538.560−16.5721.0088.85C
ATOM9176CGGLUC28135.8159.872−15.9591.0090.21C
ATOM9179CDGLUC28137.1489.766−15.2141.0091.90C
ATOM9180OE1GLUC28138.1479.338−15.8741.0092.80O
ATOM9181OE2GLUC28137.17910.100−13.9881.0090.02O
ATOM9182CGLUC28134.8677.450−14.3241.0087.72C
ATOM9183OGLUC28135.4687.900−13.3501.0087.59O
ATOM9185NGLUC28233.6137.011−14.2531.0086.25N
ATOM9186CAGLUC28232.8607.029−13.0031.0085.24C
ATOM9188CBGLUC28231.4316.515−13.1801.0085.21C
ATOM9191CGGLUC28230.5487.259−14.1711.0085.95C
ATOM9194CDGLUC28230.4608.745−13.9081.0087.00C
ATOM9195OE1GLUC28230.4269.147−12.7251.0087.53O
ATOM9196OE2GLUC28230.4219.514−14.8951.0088.12O
ATOM9197CGLUC28233.5326.151−11.9751.0084.64C
ATOM9198OGLUC28233.6866.547−10.8251.0085.03O
ATOM9200NPHEC28333.9254.957−12.4011.0083.65N
ATOM9201CAPHEC28334.6203.995−11.5441.0082.99C
ATOM9203CBPHEC28334.9912.782−12.3741.0083.26C
ATOM9206CGPHEC28335.3661.600−11.5781.0083.65C
ATOM9207CD1PHEC28334.3940.682−11.1861.0084.25C
ATOM9209CE1PHEC28334.749−0.459−10.4701.0085.52C
ATOM9211CZPHEC28336.105−0.685−10.1421.0085.31C
ATOM9213CE2PHEC28337.0790.224−10.5511.0084.69C
ATOM9215CD2PHEC28336.7041.359−11.2631.0084.21C
ATOM9217CPHEC28335.8724.613−10.9341.0082.29C
ATOM9218OPHEC28336.1054.566−9.7121.0081.85O
ATOM9220NLEUC28436.6535.225−11.8111.0081.41N
ATOM9221CALEUC28437.8455.923−11.4011.0080.93C
ATOM9223CBLEUC28438.6976.302−12.6161.0080.65C
ATOM9226CGLEUC28439.4205.138−13.3021.0078.38C
ATOM9228CD1LEUC28439.9185.580−14.6271.0076.78C
ATOM9232CD2LEUC28440.5714.623−12.4591.0077.49C
ATOM9236CLEUC28437.5847.139−10.4951.0081.17C
ATOM9237OLEUC28438.2937.269−9.5071.0081.27O
ATOM9239NLYSC28536.5968.007−10.7931.0081.33N
ATOM9240CALYSC28536.1789.061−9.8121.0081.30C
ATOM9242CBLYSC28535.0079.937−10.3021.0081.06C
ATOM9245CGLYSC28535.42211.235−11.0061.0081.70C
ATOM9248CDLYSC28534.72212.505−10.4541.0080.22C
ATOM9251CELYSC28535.36813.793−11.0321.0079.42C
ATOM9254NZLYSC28535.19414.966−10.1561.0077.51N
ATOM9258CLYSC28535.8408.493−8.4061.0081.57C
ATOM9259OLYSC28536.1909.109−7.4011.0081.77O
ATOM9261NGLUC28635.2247.311−8.3521.0081.38N
ATOM9262CAGLUC28634.8806.684−7.0911.0081.53C
ATOM9264CBGLUC28633.9655.480−7.3161.0081.68C
ATOM9267CGGLUC28633.2075.051−6.0811.0081.50C
ATOM9270CDGLUC28632.4273.760−6.2561.0082.69C
ATOM9271OE1GLUC28632.2733.269−7.4001.0081.77O
ATOM9272OE2GLUC28631.9443.233−5.2171.0087.14O
ATOM9273CGLUC28636.1296.271−6.2901.0081.65C
ATOM9274OGLUC28636.2406.612−5.1061.0081.94O
ATOM9276NALAC28737.0565.548−6.9301.0081.64N
ATOM9277CAALAC28738.3395.171−6.2991.0081.16C
ATOM9279CBALAC28739.2454.470−7.2921.0080.91C
ATOM9283CALAC28739.0356.407−5.7301.0081.03C
ATOM9284OALAC28739.4086.426−4.5631.0081.57O
ATOM9286NALAC28839.1227.455−6.5461.0080.81N
ATOM9287CAALAC28839.8138.696−6.2061.0080.72C
ATOM9289CBALAC28839.8779.580−7.4191.0080.90C
ATOM9293CALAC28839.2099.475−5.0431.0080.79C
ATOM9294OALAC28839.93910.133−4.3171.0080.49O
ATOM9296NVALC28937.8869.436−4.8871.0081.36N
ATOM9297CAVALC28937.2209.983−3.6831.0081.52C
ATOM9299CBVALC28935.65810.008−3.7951.0081.36C
ATOM9301CG1VALC28934.96210.338−2.4061.0081.72C
ATOM9305CG2VALC28935.22011.026−4.8441.0081.07C
ATOM9309CVALC28937.6529.191−2.4451.0081.83C
ATOM9310OVALC28938.0889.792−1.4611.0081.84O
ATOM9312NMETC29037.5427.863−2.5071.0082.18N
ATOM9313CAMETC29037.9076.987−1.3781.0082.68C
ATOM9315CBMETC29037.6205.538−1.7311.0082.45C
ATOM9318CGMETC29036.1565.229−1.8711.0082.92C
ATOM9321SDMETC29035.8643.459−1.8501.0082.66S
ATOM9322CEMETC29034.1743.303−2.6181.0083.15C
ATOM9326CMETC29039.3667.121−0.8491.0083.48C
ATOM9327OMETC29039.6396.8560.3421.0084.08O
ATOM9329NLYSC29140.2787.544−1.7291.0083.75N
ATOM9330CALYSC29141.6507.895−1.3571.0083.84C
ATOM9332CBLYSC29142.5208.030−2.6321.0083.93C
ATOM9335CGLYSC29142.7046.740−3.4511.0083.65C
ATOM9338CDLYSC29143.4077.008−4.7911.0083.63C
ATOM9341CELYSC29143.7955.708−5.5361.0083.90C
ATOM9344NZLYSC29144.1835.879−7.0011.0082.56N
ATOM9348CLYSC29141.8159.178−0.4941.0084.12C
ATOM9349OLYSC29142.9199.433−0.0301.0084.75O
ATOM9351NGLUC29240.7719.988−0.2941.0084.59N
ATOM9352CAGLUC29240.83911.2650.5021.0085.16C
ATOM9354CBGLUC29240.20512.440−0.2971.0085.84C
ATOM9357CGGLUC29240.64012.654−1.7601.0087.07C
ATOM9360CDGLUC29242.01513.272−1.9341.0088.47C
ATOM9361OE1GLUC29242.61113.696−0.9261.0089.14O
ATOM9362OE2GLUC29242.49913.331−3.0991.0090.13O
ATOM9363CGLUC29240.10911.2241.8921.0085.46C
ATOM9364OGLUC29240.01612.2712.5881.0085.32O
ATOM9366NILEC29339.57910.0512.2761.0085.38N
ATOM9367CAILEC29338.5769.9433.3451.0085.03C
ATOM9369CBILEC29337.1179.6882.7671.0084.91C
ATOM9371CG1ILEC29336.9578.2962.1171.0084.84C
ATOM9374CD1ILEC29335.5638.0071.5421.0084.81C
ATOM9378CG2ILEC29336.72810.8151.7961.0084.36C
ATOM9382CILEC29339.0118.8694.3261.0085.06C
ATOM9383OILEC29339.3347.7413.9081.0085.46O
ATOM9385NLYSC29439.0359.2395.6131.0084.87N
ATOM9386CALYSC29439.4748.3686.7081.0084.53C
ATOM9388CBLYSC29440.9508.6637.0561.0084.40C
ATOM9391CGLYSC29441.6647.5167.7161.0084.15C
ATOM9394CDLYSC29443.0067.9228.3031.0084.31C
ATOM9397CELYSC29443.6566.7639.0841.0083.87C
ATOM9400NZLYSC29445.1236.9339.1921.0083.28N
ATOM9404CLYSC29438.5528.6367.8931.0084.42C
ATOM9405OLYSC29438.5879.7348.4591.0084.14O
ATOM9407NHISC29537.6967.6598.2171.0084.45N
ATOM9408CAHISC29536.7687.7419.3701.0084.30C
ATOM9410CBHISC29535.6338.7329.0661.0084.68C
ATOM9413CGHISC29534.8589.14510.2701.0084.83C
ATOM9414ND1HISC29533.9068.33410.8401.0084.57N
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ATOM9431CGPROC29636.0285.73813.3221.0083.35C
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ATOM9606NH1ARGC30750.4033.196−12.6171.00101.42N
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ATOM9631CAPROC30941.321−4.592−16.6301.0092.09C
ATOM9633CEPROC30940.690−4.826−18.0081.0091.93C
ATOM9636CGPROC30941.192−3.701−18.8231.0092.00C
ATOM9639CDPROC30942.616−3.493−18.3761.0092.16C
ATOM9642CPROC30941.458−5.945−15.9121.0092.14C
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ATOM9645CAPROC31039.238−5.811−14.8391.0092.25C
ATOM9647CEPROC31038.274−6.926−14.4121.0092.12C
ATOM9650CGPROC31039.140−8.108−14.1851.0091.93C
ATOM9653CDPROC31040.248−7.989−15.1831.0092.22C
ATOM9656CPROC31039.724−5.018−13.6211.0092.32C
ATOM9657OPROC31040.419−5.584−12.7721.0092.31O
ATOM9658NPHEC31139.375−3.729−13.5551.0092.21N
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ATOM9664CGPHEC31140.360−0.869−13.8641.0093.34C
ATOM9665CD1PHEC31141.756−1.048−13.9051.0093.57C
ATOM9667CE1PHEC31142.533−0.548−14.9761.0092.67C
ATOM9669CZPHEC31141.9170.122−16.0231.0092.85C
ATOM9671CE2PHEC31140.5120.312−16.0041.0093.36C
ATOM9673CD2PHEC31139.742−0.182−14.9231.0093.83C
ATOM9675CPHEC31138.903−3.273−11.2021.0091.71C
ATOM9676OPHEC31137.706−3.574−11.3361.0091.53O
ATOM9678NTYRC31239.554−3.288−10.0381.0091.20N
ATOM9679CATYRC31238.928−3.593−8.7691.0090.49C
ATOM9681CETYRC31239.545−4.847−8.1441.0090.91C
ATOM9684CGTYRC31239.337−6.184−8.8341.0090.84C
ATOM9685CD1TYRC31238.110−6.518−9.4581.0091.22C
ATOM9687CE1TYRC31237.926−7.792−10.0721.0092.03C
ATOM9689CZTYRC31238.968−8.745−10.0271.0092.15C
ATOM9690OHTYRC31238.771−9.973−10.6181.0091.23O
ATOM9692CE2TYRC31240.190−8.440−9.3881.0091.24C
ATOM9694CD2TYRC31240.358−7.172−8.7881.0090.88C
ATOM9696CTYRC31239.170−2.433−7.8081.0090.16C
ATOM9697OTYRC31240.242−1.808−7.8671.0090.00O
ATOM9699NILEC31338.194−2.176−6.9241.0089.63N
ATOM9700CAILEC31338.387−1.366−5.6821.0089.39C
ATOM9702CEILEC31337.358−0.178−5.5911.0089.36C
ATOM9704CG1ILEC31337.6290.838−6.7351.0089.57C
ATOM9707CD1ILEC31336.6192.005−6.9261.0089.51C
ATOM9711CG2ILEC31337.4430.498−4.2081.0089.15C
ATOM9715CILEC31338.311−2.311−4.4541.0089.06C
ATOM9716OILEC31337.475−3.207−4.4531.0089.05O
ATOM9718NILEC31439.172−2.079−3.4381.0088.44N
ATOM9719CAILEC31439.324−2.934−2.2241.0087.99C
ATOM9721CEILEC31440.779−3.598−2.1721.0087.83C
ATOM9723CG1ILEC31441.060−4.429−3.4411.0086.23C
ATOM9726CD1ILEC31441.724−3.697−4.5621.0084.95C
ATOM9730CG2ILEC31440.951−4.475−0.8871.0088.16C
ATOM9734CILEC31439.003−2.136−0.9211.0087.48C
ATOM9735OILEC31439.612−1.108−0.6441.0087.48O
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ATOM9748CTHRC31537.534−3.0122.2461.0086.80C
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ATOM9757CGGLUC31635.863−1.7726.2451.0086.61C
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ATOM9762OE2GLUC31635.7770.1587.6241.0085.42O
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ATOM9777CZPHEC31731.062−10.2493.6841.0085.25C
ATOM9779CE2PHEC31731.814−10.4874.8701.0084.79C
ATOM9781CD2PHEC31732.927−9.6745.1721.0084.54C
ATOM9783CPHEC31733.376−5.8465.9231.0084.24C
ATOM9784OPHEC31733.946−5.7337.0031.0083.85O
ATOM9786NMETC31832.087−5.5705.7311.0083.83N
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ATOM9795SDMETC31832.376−2.0137.8231.0081.83S
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ATOM9800CMETC31830.167−6.4956.7591.0083.94C
ATOM9801OMETC31829.463−6.6935.7481.0084.32O
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ATOM9808OG1THRC31931.420−9.3559.3871.0083.22O
ATOM9810CG2THRC31929.516−10.7299.4861.0083.74C
ATOM9814CTHRC31928.087−8.8257.6831.0083.59C
ATOM9815OTHRC31927.685−9.8637.1361.0083.60O
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ATOM9820CBTYRC32025.157−7.6579.3331.0083.46C
ATOM9823CGTYRC32025.235−8.77410.3631.0084.01C
ATOM9824CD1TYRC32024.911−10.11110.0301.0084.90C
ATOM9826CE1TYRC32024.960−11.15411.0011.0084.37C
ATOM9828CZTYRC32025.306−10.85512.3221.0084.33C
ATOM9829OHTYRC32025.341−11.87313.2481.0083.75O
ATOM9831CE2TYRC32025.614−9.53012.6891.0084.41C
ATOM9833CD2TYRC32025.574−8.49611.7071.0084.47C
ATOM9835CTYRC32025.142−7.1446.8471.0083.05C
ATOM9836OTYRC32023.930−7.2826.6371.0083.20O
ATOM9838NGLYC32125.896−6.3226.1151.0082.56N
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ATOM9843OGLYC32124.407−3.8655.9011.0081.37O
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ATOM9848CBASNC32221.835−3.3392.4651.0080.57C
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ATOM9853ND2ASNC32220.656−5.4272.1771.0081.05N
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ATOM9857OASNC32220.684−4.1955.3811.0080.29O
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ATOM9862CBLEUC32320.880−0.2967.0891.0077.86C
ATOM9865CGLEUC32320.2530.2368.3481.0077.61C
ATOM9867CD1LEUC32320.475−0.7369.4791.0078.62C
ATOM9871CD2LEUC32320.8571.5838.6611.0077.66C
ATOM9875CLEUC32319.001−1.7976.3291.0078.14C
ATOM9876OLEUC32318.295−2.2947.1871.0077.83O
ATOM9878NLEUC32418.528−1.4035.1351.0078.17N
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ATOM9881CBLEUC32416.827−1.0743.3331.0077.78C
ATOM9884CGLEUC32415.365−1.0262.8331.0078.07C
ATOM9886CD1LEUC32414.469−0.1753.7181.0079.07C
ATOM9890CD2LEUC32415.282−0.4871.4101.0078.50C
ATOM9894CLEUC32416.502−2.8704.9971.0078.66C
ATOM9895OLEUC32415.457−3.0185.6311.0078.63O
ATOM9897NASPC32517.193−3.8774.4651.0079.37N
ATOM9898CAASPC32516.776−5.2714.6051.0079.67C
ATOM9900CBASPC32517.438−6.1673.5511.0079.61C
ATOM9903CGASPC32516.722−6.1082.2001.0079.91C
ATOM9904OD1ASPC32515.468−6.1432.1871.0079.60O
ATOM9905OD2ASPC32517.321−6.0401.0951.0079.90O
ATOM9906CASPC32517.019−5.7796.0161.0080.19C
ATOM9907OASPC32516.120−6.3976.6031.0080.11O
ATOM9909NTYRC32618.192−5.4776.5781.0080.58N
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ATOM9912CBTYRC32619.780−5.1278.4241.0081.17C
ATOM9915CGTYRC32620.129−5.3489.8611.0081.76C
ATOM9916CD1TYRC32620.414−6.63210.3391.0082.98C
ATOM9918CE1TYRC32620.742−6.85711.6961.0082.86C
ATOM9920CZTYRC32620.786−5.77312.5761.0082.65C
ATOM9921OHTYRC32621.110−5.95513.8971.0082.36O
ATOM9923CE2TYRC32620.501−4.48612.1161.0083.06C
ATOM9925CD2TYRC32620.171−4.28210.7631.0083.08C
ATOM9927CTYRC32617.346−5.4878.9621.0080.83C
ATOM9928OTYRC32616.886−6.3539.6911.0080.90O
ATOM9930NLEUC32716.865−4.2488.8991.0080.99N
ATOM9931CALEUC32715.818−3.7479.7901.0080.99C
ATOM9933CBLEUC32715.716−2.2249.7101.0080.94C
ATOM9936CGLEUC32716.940−1.38810.0661.0080.79C
ATOM9938CD1LEUC32716.5540.1159.9471.0080.32C
ATOM9942CD2LEUC32717.565−1.73411.4261.0079.34C
ATOM9946CLEUC32714.425−4.3019.5641.0081.13C
ATOM9947OLEUC32713.681−4.45910.5251.0081.44O
ATOM9949NARGC32814.048−4.5498.3141.0081.25N
ATOM9950CAARGC32812.784−5.2638.0191.0081.26C
ATOM9952CBARGC32812.502−5.2956.5081.0081.52C
ATOM9955CGARGC32812.184−3.9835.8671.0081.59C
ATOM9958CDARGC32812.262−4.0284.3261.0081.90C
ATOM9961NEARGC32811.474−2.9453.7341.0082.65N
ATOM9963CZARGC32811.581−2.4672.4931.0083.03C
ATOM9964NH1ARGC32812.429−2.9921.6041.0084.29N
ATOM9967NH2ARGC32810.793−1.4492.1271.0082.82N
ATOM9970CARGC32812.744−6.7228.5371.0080.91C
ATOM9971OARGC32811.656−7.2488.7541.0080.39O
ATOM9973NGLUC32913.918−7.3508.7011.0080.81N
ATOM9974CAGLUC32914.063−8.7908.9651.0080.82C
ATOM9976CBGLUC32914.887−9.4197.8121.0080.80C
ATOM9979CGGLUC32914.088−9.5426.4981.0081.37C
ATOM9982CDGLUC32914.928−9.5875.2071.0081.66C
ATOM9983OE1GLUC32915.730−8.6714.9421.0082.08O
ATOM9984OE2GLUC32914.764−10.5394.4061.0084.53O
ATOM9985CGLUC32914.628−9.16310.3721.0080.55C
ATOM9986OGLUC32914.541−10.33210.7721.0080.06O
ATOM9988NCYSC33015.155−8.18811.1291.0080.37N
ATOM9989CACYSC33015.718−8.44212.4881.0080.24C
ATOM9991CBCYSC33016.596−7.27412.9481.0080.30C
ATOM9994SGCYSC33015.644−5.80813.4461.0081.52S
ATOM9996CCYSC33014.676−8.66313.5891.0079.48C
ATOM9997OCYSC33013.488−8.40913.4011.0079.59O
ATOM9999NASNC33115.168−9.10414.7491.0078.73N
ATOM10000CAASNC33114.391−9.18416.0081.0077.75C
ATOM10002CBASNC33114.915−10.35316.8991.0077.66C
ATOM10005CGASNC33114.625−10.16718.3861.0077.54C
ATOM10006OD1ASNC33115.512−10.3339.2201.0077.10O
ATOM10007ND2ASNC33113.391−9.81718.7201.0077.59N
ATOM10010CASNC33114.448−7.79616.6911.0077.16C
ATOM10011OASNC33115.529−7.34717.1171.0076.53O
ATOM10013NARGC33213.284−7.14216.7961.0076.69N
ATOM10014CAARGC33213.203−5.71117.2261.0076.31C
ATOM10016CBARGC33211.859−5.08116.8281.0075.91C
ATOM10019CGARGC33211.649−4.87215.3251.0075.57C
ATOM10022CDARGC33210.316−4.21415.0081.0074.80C
ATOM10025NEARGC3329.983−4.12213.5861.0073.35N
ATOM10027CZARGC3328.838−3.61413.0841.0071.59C
ATOM10028NH1ARGC3327.871−3.13213.8731.0069.71N
ATOM10031NH2ARGC3328.655−3.57811.7641.0072.20N
ATOM10034CARGC33213.450−5.46818.7241.0076.10C
ATOM10035OARGC33213.802−4.36219.1151.0075.59O
ATOM10037NGLNC33313.277−6.50219.5471.0076.33N
ATOM10038CAGLNC33313.566−6.41820.9961.0076.44C
ATOM10040CBGLNC33313.025−7.62321.8331.0076.35C
ATOM10043CGGLNC33311.688−8.35021.4231.0075.65C
ATOM10046CDGLNC33310.584−7.48620.7761.0074.62C
ATOM10047OE1GLNC33310.422−6.29921.0731.0072.82O
ATOM10048NE2GLNC3339.822−8.11119.8891.0074.15N
ATOM10051CGLNC33315.087−6.26921.2031.0076.50C
ATOM10052OGLNC33315.529−5.46522.0341.0076.59O
ATOM10054NGLUC33415.862−7.05020.4421.0076.41N
ATOM10055CAGLUC33417.320−6.91320.3961.0076.20C
ATOM10057CBGLUC33417.939−8.07819.6231.0076.25C
ATOM10060CGGLUC33419.451−8.18319.7051.0076.71C
ATOM10063CDGLUC33420.020−9.13018.6581.0076.69C
ATOM10064OE1GLUC33419.728−10.34518.7561.0077.74O
ATOM10065OE2GLUC33420.754−8.66417.7471.0076.51O
ATOM10066CGLUC33417.712−5.56019.7811.0075.98C
ATOM10067OGLUC33418.501−4.82420.3811.0076.15O
ATOM10069NVALC33517.130−5.21518.6291.0075.62N
ATOM10070CAVALC33517.397−3.91517.9521.0075.32C
ATOM10072CBVALC33517.297−4.06616.3751.0075.27C
ATOM10074CG1VALC33517.718−2.80715.6581.0075.23C
ATOM10078CG2VALC33518.180−5.22915.8661.0075.52C
ATOM10082CVALC33516.482−2.79118.5471.0075.06C
ATOM10083OVALC33515.638−2.21217.8671.0075.10O
ATOM10085NASNC33616.674−2.49019.8321.0074.73N
ATOM10086CAASNC33615.763−1.60720.6111.0074.22C
ATOM10088CEASNC33615.884−1.89322.1381.0074.35C
ATOM10091CGASNC33617.267−1.52122.7381.0075.94C
ATOM10092OD1ASNC33617.971−0.64722.2361.0079.80O
ATOM10093ND2ASNC33617.647−2.20323.8201.0078.06N
ATOM10096CASNC33615.973−0.12320.3141.0073.19C
ATOM10097OASNC33616.8650.22419.5701.0072.58O
ATOM10099NALAC33715.1860.73420.9561.0072.76N
ATOM10100CAALAC33715.2932.20320.8131.0073.06C
ATOM10102CBALAC33714.3872.91121.8401.0072.88C
ATOM10106CALAC33716.7072.76620.9131.0072.75C
ATOM10107OALAC33717.0733.67020.1481.0072.35O
ATOM10109NVALC33817.4802.21021.8471.0072.56N
ATOM10110CAVALC33818.8902.59122.0631.0072.58C
ATOM10112CEVALC33819.4931.95723.3831.0072.88C
ATOM10114CG1VALC33820.9662.36223.5751.0073.53C
ATOM10118CG2VALC33818.6652.36524.6131.0073.40C
ATOM10122CVALC33819.8022.24520.8591.0072.27C
ATOM10123OVALC33820.7273.01420.5481.0071.86O
ATOM10125NVALC33919.5291.11020.2001.0071.90N
ATOM10126CAVALC33920.3560.60419.0821.0071.33C
ATOM10128CEVALC33920.026−0.89218.7161.0071.06C
ATOM10130CG1VALC33920.961−1.41417.6141.0071.19C
ATOM10134CG2VALC33920.111−1.80819.9231.0070.45C
ATOM10138CVALC33920.1691.53417.8571.0071.09C
ATOM10139OVALC33921.1522.02917.2961.0070.89O
ATOM10141NLEUC34018.9061.79017.4921.0070.69N
ATOM10142CALEUC34018.5192.80416.4721.0070.43C
ATOM10144CELEUC34016.9952.97016.4061.0070.31C
ATOM10147CGLEUC34016.0561.75316.2571.0069.85C
ATOM10149CD1LEUC34014.6852.19615.7641.0069.59C
ATOM10153CD2LEUC34016.6090.66415.3491.0068.71C
ATOM10157CLEUC34019.1294.18416.7261.0070.14C
ATOM10158OLEUC34019.5134.87715.8011.0070.05O
ATOM10160NLEUC34119.2144.55117.9991.0070.16N
ATOM10161CALEUC34119.8785.78318.4331.0070.26C
ATOM10163CELEUC34119.6636.00619.9371.0070.28C
ATOM10166CGLEUC34119.3557.36320.5741.0070.49C
ATOM10168CD1LEUC34118.6258.34519.6871.0070.21C
ATOM10172CD2LEUC34118.5567.13821.8841.0070.41C
ATOM10176CLEUC34121.3585.74818.1271.0070.36C
ATOM10177OLEUC34121.9096.76217.7091.0070.74O
ATOM10179NTYRC34221.9814.58118.3371.0070.76N
ATOM10180CATYRC34223.4384.36018.1351.0070.71C
ATOM10182CETYRC34223.8873.04918.8421.0070.78C
ATOM10185CGTYRC34225.3722.65218.7251.0071.23C
ATOM10186CD1TYRC34226.4173.57019.0311.0071.51C
ATOM10188CE1TYRC34227.7943.20118.9091.0070.48C
ATOM10190CZTYRC34228.1241.90318.4981.0071.24C
ATOM10191OHTYRC34229.4461.51918.3731.0070.81O
ATOM10193CE2TYRC34227.1120.97418.2021.0071.30C
ATOM10195CD2TYRC34225.7431.34318.3231.0070.62C
ATOM10197CTYRC34223.7924.35816.6461.0070.80C
ATOM10198OTYRC34224.7165.07416.2151.0070.45O
ATOM10200NMETC34323.0213.58715.8701.0070.97N
ATOM10201CAMETC34323.1623.51514.3901.0070.93C
ATOM10203CEMETC34322.1402.54513.7701.0070.47C
ATOM10206CGMETC34322.2821.06814.3081.0071.90C
ATOM10209SDMETC34321.151−0.27213.7011.0072.79S
ATOM10210CEMETC34319.6890.70413.1881.0072.30C
ATOM10214CMETC34323.0474.91213.7801.0070.21C
ATOM10215OMETC34323.8505.28312.9591.0070.22O
ATOM10217NALAC34422.0925.70114.2551.0070.12N
ATOM10218CAALAC34421.9697.12513.8861.0070.11C
ATOM10220CBALAC34420.6727.69214.4441.0070.28C
ATOM10224CALAC34423.1318.00614.3181.0069.84C
ATOM10225OALAC34423.4938.93013.6161.0069.08O
ATOM10227NTHRC34523.6917.73815.4851.0070.52N
ATOM10228CATHRC34524.8438.52115.9721.0071.46C
ATOM10230CBTHRC34525.0748.26217.4701.0071.52C
ATOM10232OG1THRC34523.8398.46818.1741.0071.80O
ATOM10234CG2THRC34526.0249.31118.0801.0071.23C
ATOM10238CTHRC34526.1338.28915.1591.0071.79C
ATOM10239OTHRC34526.8609.23714.8571.0071.96O
ATOM10241NGLNC34626.3827.03414.8011.0072.01N
ATOM10242CAGLNC34627.5116.65413.9441.0072.36C
ATOM10244CBGLNC34627.5395.13413.8301.0072.56C
ATOM10247CGGLNC34627.9324.46915.1281.0073.45C
ATOM10250CDGLNC34627.9042.99015.0141.0073.76C
ATOM10251OE1GLNC34628.9162.38714.6741.0073.65O
ATOM10252NE2GLNC34626.7402.39415.2361.0073.05N
ATOM10255CGLNC34627.4947.27812.5231.0072.65C
ATOM10256OGLNC34628.5337.70211.9711.0072.77O
ATOM10258NILEC34726.3047.32811.9441.0072.39N
ATOM10259CAILEC34726.1187.90510.6301.0072.43C
ATOM10261CBILEC34724.8157.3369.9781.0072.24C
ATOM10263CG1ILEC34725.0015.8179.8261.0072.40C
ATOM10266CD1ILEC34723.8175.0749.3121.0073.30C
ATOM10270CG2ILEC34724.5417.9548.5941.0071.56C
ATOM10274CILEC34726.2269.44910.6941.0072.26C
ATOM10275OILEC34726.83310.0289.8061.0072.44O
ATOM10277NSERC34825.71410.09311.7471.0072.15N
ATOM10278CASERC34825.85111.56011.9111.0072.19C
ATOM10280CBSERC34824.97112.07713.0751.0072.10C
ATOM10283OGSERC34825.36811.57414.3441.0071.81O
ATOM10285CSERC34827.32812.07412.0431.0072.34C
ATOM10286OSERC34827.62113.24111.6871.0072.39O
ATOM10288NSERC34928.23611.20812.5171.0072.20N
ATOM10289CASERC34929.66511.54912.7011.0072.36C
ATOM10291CBSERC34930.32310.63813.7521.0072.44C
ATOM10294OGSERC34930.6559.36213.2321.0072.96O
ATOM10296CSERC34930.45811.47111.3991.0072.29C
ATOM10297OSERC34931.24712.36711.1021.0072.14O
ATOM10299NALAC35030.27010.37610.6571.0072.27N
ATOM10300CAALAC35030.78710.2549.2831.0072.61C
ATOM10302CBALAC35030.3398.9538.6431.0072.71C
ATOM10306CALAC35030.33511.4228.4191.0072.60C
ATOM10307OALAC35031.15212.0367.7431.0072.58O
ATOM10309NMETC35129.04111.7418.4831.0072.70N
ATOM10310CAMETC35128.50412.9237.7971.0072.96C
ATOM10312CBMETC35126.96812.9557.8061.0073.10C
ATOM10315CGMETC35126.24711.8147.0711.0073.38C
ATOM10318SDMETC35126.94511.3725.4551.0075.16S
ATOM10319CEMETC35126.92812.9554.5731.0075.75C
ATOM10323CMETC35129.04414.2518.3071.0072.97C
ATOM10324OMETC35129.21415.1637.5051.0073.31O
ATOM10326NGLUC35229.31214.3759.6071.0072.98N
ATOM10327CAGLUC35230.05515.54410.1071.0072.93C
ATOM10329CBGLUC35230.15215.58411.6471.0073.13C
ATOM10332CGGLUC35231.05716.71012.1721.0072.88C
ATOM10335CDGLUC35230.85217.08213.6161.0073.46C
ATOM10336OE1GLUC35230.37116.26314.4231.0075.64O
ATOM10337OE2GLUC35231.20718.22413.9541.0075.68O
ATOM10338CGLUC35231.46415.6159.5101.0072.87C
ATOM10339OGLUC35231.94716.7329.2441.0072.91O
ATOM10341NTYRC35332.11714.4499.3361.0072.62N
ATOM10342CATYRC35333.49614.3828.7901.0072.32C
ATOM10344CBTYRC35334.09412.9738.9121.0072.24C
ATOM10347CGTYRC35335.39612.8018.1541.0072.49C
ATOM10348CD1TYRC35336.60813.2948.6701.0072.59C
ATOM10350CE1TYRC35337.81813.1407.9761.0072.54C
ATOM10352CZTYRC35337.81412.4996.7331.0073.30C
ATOM10353OHTYRC35338.98612.3246.0161.0072.72O
ATOM10355CE2TYRC35336.61412.0076.2041.0073.19C
ATOM10357CD2TYRC35335.41812.1686.9141.0072.62C
ATOM10359CTYRC35333.55514.8627.3381.0071.93C
ATOM10360OTYRC35334.33815.7537.0081.0071.48O
ATOM10362NLEUC35432.71514.2556.4971.0071.67N
ATOM10363CALEUC35432.59114.6245.0941.0071.36C
ATOM10365CBLEUC35431.52613.7774.4101.0070.90C
ATOM10368CGLEUC35431.82012.2794.2531.0070.54C
ATOM10370CD1LEUC35430.57311.5043.9171.0068.88C
ATOM10374CD2LEUC35432.84812.0133.1831.0071.21C
ATOM10378CLEUC35432.27316.1134.9351.0071.44C
ATOM10379OLEUC35432.91016.7894.1291.0071.35O
ATOM10381NGLUC35531.32916.6145.7301.0071.78N
ATOM10382CAGLUC35530.92918.0435.7081.0072.31C
ATOM10384CBGLUC35529.82718.3076.7471.0072.29C
ATOM10387CGGLUC35529.17219.6916.6851.0072.38C
ATOM10390CDGLUC35528.54520.0868.0151.0073.12C
ATOM10391OE1GLUC35529.30420.3138.9901.0075.54O
ATOM10392OE2GLUC35527.30520.1658.0931.0072.31O
ATOM10393CGLUC35532.11519.0075.9421.0072.72C
ATOM10394OGLUC35532.29119.9995.2191.0072.01O
ATOM10396NLYSC35632.90818.6856.9631.0073.41N
ATOM10397CALYSC35634.16219.3837.2641.0073.76C
ATOM10399CBLYSC35634.84418.7578.4951.0073.70C
ATOM10402CGLYSC35635.86119.6569.1591.0074.42C
ATOM10405CDLYSC35636.88518.87510.0021.0074.54C
ATOM10408CELYSC35638.24319.60810.1031.0074.52C
ATOM10411NZLYSC35639.32518.69910.6101.0074.51N
ATOM10415CLYSC35635.10519.3876.0431.0073.73C
ATOM10416OLYSC35635.67920.4305.7281.0073.92O
ATOM10418NLYSC35735.20418.2445.3441.0073.81N
ATOM10419CALYSC35736.03118.0954.1091.0073.75C
ATOM10421CBLYSC35736.40716.6093.8821.0073.68C
ATOM10424CGLYSC35737.35515.9914.9011.0073.75C
ATOM10427CDLYSC35738.41215.0954.2081.0075.02C
ATOM10430CELYSC35739.58315.9253.5441.0075.77C
ATOM10433NZLYSC35740.14415.3862.2211.0074.30N
ATOM10437CLYSC35735.43118.6762.7851.0073.60C
ATOM10438OLYSC35736.04618.5531.7181.0073.29O
ATOM10440NASNC35834.26219.3092.8591.0073.62N
ATOM10441CAASNC35833.51819.7961.6891.0073.61C
ATOM10443CBASNC35834.19821.0591.1141.0073.51C
ATOM10446CGASNC35833.18922.1180.6301.0073.98C
ATOM10447OD1ASNC35832.28522.5231.3661.0073.68O
ATOM10448ND2ASNC35833.36122.583−0.6061.0074.99N
ATOM10451CASNC35833.22318.7110.6221.0073.66C
ATOM10452OASNC35833.33618.966−0.5761.0073.82O
ATOM10454NPHEC35932.84617.5071.0971.0073.84N
ATOM10455CAPHEC35932.33016.3850.2691.0073.50C
ATOM10457CBPHEC35932.93415.0390.6911.0074.08C
ATOM10460CGPHEC35934.32514.8440.2151.0074.97C
ATOM10461CD1PHEC35935.35815.5310.8231.0076.55C
ATOM10463CE1PHEC35936.68515.3830.3901.0076.77C
ATOM10465CZPHEC35936.97514.541−0.6911.0076.55C
ATOM10467CE2PHEC35935.94213.847−1.3171.0077.48C
ATOM10469CD2PHEC35934.61613.997−0.8551.0077.20C
ATOM10471CPHEC35930.81616.2410.3711.0072.79C
ATOM10472OPHEC35930.25016.5391.4301.0073.12O
ATOM10474NILEC36030.19115.789−0.7331.0071.60N
ATOM10475CAILEC36028.81415.278−0.7811.0070.28C
ATOM10477CBILEC36028.01115.872−1.9581.0070.65C
ATOM10479CG1ILEC36028.18717.361−2.0911.0070.74C
ATOM10482CD1ILEC36027.85918.118−0.8011.0071.56C
ATOM10486CG2ILEC36026.49815.586−1.7501.0073.25C
ATOM10490CILEC36028.85313.782−1.0111.0068.87C
ATOM10491OILEC36029.68513.310−1.7691.0068.78O
ATOM10493NHISC36127.92013.052−0.4121.0067.13N
ATOM10494CAHISC36127.72611.631−0.7111.0065.94C
ATOM10496CBHISC36127.25910.8730.5291.0065.39C
ATOM10499CGHISC36127.1729.3990.3421.0062.87C
ATOM10500ND1HISC36126.1748.802−0.3931.0062.74N
ATOM10502CE1HISC36126.3447.497−0.3961.0062.57C
ATOM10504NE2HISC36127.4107.2250.3281.0062.24N
ATOM10506CD2HISC36127.9528.4000.7921.0061.19C
ATOM10508CHISC36126.72511.419−1.8321.0065.91C
ATOM10509OHISC36126.91210.526−2.6481.0065.95O
ATOM10511NARGC36225.61012.151−1.7991.0065.73N
ATOM10512CAARGC36224.55112.109−2.8521.0065.41C
ATOM10514CBARGC36225.10212.519−4.2421.0065.29C
ATOM10517CGARGC36225.27614.025−4.4341.0064.75C
ATOM10520CDARGC36225.17014.478−5.8301.0064.51C
ATOM10523NEARGC36226.18113.800−6.6231.0063.60N
ATOM10525CZARGC36226.09013.564−7.9191.0065.57C
ATOM10526NH1ARGC36225.04413.989−8.6361.0065.63N
ATOM10529NH2ARGC36227.07912.909−8.5291.0066.33N
ATOM10532CARGC36223.71610.841−2.9821.0065.05C
ATOM10533OARGC36222.86410.770−3.8371.0064.64O
ATOM10535NASPC36323.9169.859−2.1221.0066.16N
ATOM10536CAASPC36323.1388.580−2.1781.0066.80C
ATOM10538CBASPC36323.7247.584−3.2091.0067.10C
ATOM10541CGASPC36322.6576.736−3.8911.0067.76C
ATOM10542OD1ASPC36321.4727.119−3.9711.0069.17O
ATOM10543OD2ASPC36322.9375.648−4.4021.0073.12O
ATOM10544CASPC36322.9607.926−0.8251.0066.80C
ATOM10545OASPC36322.9646.712−0.6911.0067.07O
ATOM10547NLEUC36422.7008.7790.1501.0067.11N
ATOM10548CALEUC36422.5488.4011.5281.0067.33C
ATOM10550CBLEUC36422.7549.6312.3831.0067.25C
ATOM10553CGLEUC36422.8449.4563.8741.0068.89C
ATOM10555CD1LEUC36424.0418.5964.2431.0069.80C
ATOM10559CD2LEUC36422.92910.8694.5061.0068.61C
ATOM10563CLEUC36421.1447.8081.7291.0066.91C
ATOM10564OLEUC36420.1248.4841.5541.0067.30O
ATOM10566NALAC36521.1156.5312.0701.0066.28N
ATOM10567CAALAC36519.8905.7772.2361.0065.79C
ATOM10569CBALAC36519.3665.3810.8921.0065.60C
ATOM10573CALAC36520.2124.5413.0731.0065.63C
ATOM10574OALAC36521.3654.1403.1751.0065.09O
ATOM10576NALAC36619.1913.9553.6791.0066.17N
ATOM10577CAALAC36619.3532.7434.4981.0066.60C
ATOM10579CBALAC36618.0802.3875.2141.0066.17C
ATOM10583CALAC36619.8201.5823.6291.0067.39C
ATOM10584OALAC36620.7280.8644.0061.0066.90O
ATOM10586NARGC36719.2651.4612.4291.0068.85N
ATOM10587CAARGC36719.7560.4581.4571.0070.33C
ATOM10589CBARGC36718.8640.3970.1781.0070.25C
ATOM10592CGARGC36719.2651.360−0.9171.0070.79C
ATOM10595CDARGC36718.1811.725−1.9201.0071.07C
ATOM10598NEARGC36718.6082.979−2.5351.0070.84N
ATOM10600CZARGC36718.0804.191−2.3711.0070.63C
ATOM10601NH1ARGC36716.9804.418−1.6681.0070.61N
ATOM10604NH2ARGC36718.6605.223−2.9881.0073.40N
ATOM10607CARGC36721.2730.5831.1081.0070.73C
ATOM10608OARGC36721.873−0.4210.6771.0070.95O
ATOM10610NASNC36821.8431.7971.2861.0071.08N
ATOM10611CAASNC36823.2832.0971.1221.0071.28C
ATOM10613CBASNC36823.4553.4170.3341.0071.74C
ATOM10616CGASNC36823.1373.275−1.1491.0073.25C
ATOM10617OD1ASNC36823.2902.201−1.7461.0075.56O
ATOM10618ND2ASNC36822.7074.375−1.7601.0074.86N
ATOM10621CASNC36824.1302.1592.4081.0071.83C
ATOM10622OASNC36825.3132.5322.3561.0071.11O
ATOM10624NCYSC36923.5621.7663.5491.0072.84N
ATOM10625CACYSC36924.3671.5354.7591.0073.90C
ATOM10627CBCYSC36923.6402.0285.9731.0074.12C
ATOM10630SGCYSC36923.6323.8145.9251.0078.42S
ATOM10632CCYSC36924.8430.0884.9691.0074.14C
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ATOM10675OGLYC37227.396−5.02512.9141.0078.29O
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ATOM10746CBVALC37726.1581.69711.3501.0074.35C
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ATOM10752CG2VALC37725.3530.91112.3631.0074.99C
ATOM10756CVALC37728.4911.98010.3661.0074.29C
ATOM10757OVALC37729.0672.90510.9571.0074.83O
ATOM10759NLYSC37828.6731.7289.0611.0073.71N
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ATOM10762CBLYSC37830.8142.0627.7701.0072.70C
ATOM10765CGLYSC37831.5991.5218.9451.0072.86C
ATOM10768CDLYSC37833.0971.6448.8121.0072.42C
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ATOM10786CG1VALC37927.5996.7053.7671.0073.30C
ATOM10790CG2VALC37927.4196.8566.3031.0074.15C
ATOM10794CVALC37928.9694.0774.0701.0074.27C
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ATOM10800CBALAC38028.3131.3991.7931.0073.97C
ATOM10804CALAC38028.4983.6590.6801.0073.73C
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ATOM10810CBASPC38127.1063.040−2.0021.0073.22C
ATOM10813CGASPC38126.7762.794−3.4671.0074.76C
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ATOM10815OD2ASPC38126.0401.839−3.8181.0077.52O
ATOM10816CASPC38128.8794.766−2.2321.0072.08C
ATOM10817OASPC38127.9595.598−2.3261.0072.39O
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ATOM10822CBPHEC38231.9706.601−2.2051.0069.45C
ATOM10825CGPHEC38231.9036.582−0.7121.0068.96C
ATOM10826CD1PHEC38231.5877.7430.0001.0068.39C
ATOM10828CE1PHEC38231.5007.7231.3851.0067.82C
ATOM10830CZPHEC38231.7056.5302.0661.0068.20C
ATOM10832CE2PHEC38232.0015.3631.3591.0067.57C
ATOM10834CD2PHEC38232.0805.392−0.0081.0068.35C
ATOM10836CPHEC38230.5596.713−4.3441.0070.25C
ATOM10837OPHEC38230.9797.799−4.7171.0070.36O
ATOM10839NGLYC38329.9545.846−5.1691.0070.23N
ATOM10840CAGLYC38329.7446.062−6.6071.0070.11C
ATOM10843CGLYC38329.2617.402−7.1281.0070.15C
ATOM10844OGLYC38329.4617.684−8.3121.0070.61O
ATOM10846NLEUC38428.5978.197−6.2811.0069.98N
ATOM10847CALEUC38428.1399.559−6.6251.0069.89C
ATOM10849CBLEUC38426.6109.651−6.4741.0069.79C
ATOM10852CGLEUC38425.8308.862−7.5061.0069.31C
ATOM10854CD1LEUC38424.4008.774−7.0931.0069.27C
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ATOM10862CLEUC38428.76210.639−5.7771.0069.86C
ATOM10863OLEUC38428.36711.803−5.8781.0069.99O
ATOM10865NSERC38529.73510.278−4.9531.0069.52N
ATOM10866CASERC38530.37911.250−4.0871.0069.55C
ATOM10868CBSERC38531.16710.544−3.0061.0069.26C
ATOM10871OGSERC38530.3329.564−2.4371.0069.75O
ATOM10873CSERC38531.26712.203−4.8791.0069.52C
ATOM10874OSERC38531.75511.854−5.9301.0068.74O
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ATOM10879CBARGC38631.30415.433−5.7941.0071.46C
ATOM10882CGARGC38630.43914.805−6.8751.0072.73C
ATOM10885CDARGC38631.22014.228−8.0461.0074.32C
ATOM10888NEARGC38630.53913.065−8.6071.0074.51N
ATOM10890CZARGC38630.57212.689−9.8761.0076.36C
ATOM10891NH1ARGC38631.25213.366−10.8001.0079.35N
ATOM10894NH2ARGC38629.88311.616−10.2481.0077.73N
ATOM10897CARGC38632.85615.296−3.9271.0071.72C
ATOM10898OARGC38632.20715.587−2.9451.0071.34O
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ATOM10903CBLEUC38736.25116.863−3.5101.0073.60C
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ATOM10912CD2LEUC38738.36018.305−3.4331.0073.71C
ATOM10916CLEUC38734.17418.079−4.0561.0073.78C
ATOM10917OLEUC38734.56118.398−5.1701.0074.01O
ATOM10919NMETC38833.30218.794−3.3611.0074.42N
ATOM10920CAMETC38832.76720.044−3.9051.0075.15C
ATOM10922CBMETC38831.67920.612−3.0171.0075.17C
ATOM10925CGMETC38830.45119.808−2.9331.0074.40C
ATOM10928SDMETC38829.10220.928−2.5531.0075.17S
ATOM10929CEMETC38829.41721.270−0.7151.0074.55C
ATOM10933CMETC38833.82721.135−4.0251.0075.66C
ATOM10934OMETC38834.75121.177−3.2191.0075.82O
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ATOM10937CATHRC38934.41823.268−5.1171.0076.88C
ATOM10939CBTHRC38935.00823.414−6.5351.0076.76C
ATOM10941OG1THRC38935.76422.243−6.8751.0076.73O
ATOM10943CG2THRC38936.01824.535−6.5861.0076.81C
ATOM10947CTHRC38933.47224.416−4.7751.0077.50C
ATOM10948OTHRC38933.00125.140−5.6551.0077.75O
ATOM10950NGLYC39033.18424.555−3.4831.0078.25N
ATOM10951CAGLYC39032.19725.517−2.9751.0078.69C
ATOM10954CGLYC39030.97924.790−2.4341.0079.20C
ATOM10955OGLYC39031.11923.718−1.8291.0079.08O
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ATOM10958CAASPC39128.52624.998−1.9831.0079.61C
ATOM10960CBASPC39128.03426.214−1.1351.0080.08C
ATOM10963CGASPC39127.94027.537−1.9421.0082.30C
ATOM10964OD1ASPC39127.48727.497−3.1311.0085.80O
ATOM10965OD2ASPC39128.31828.658−1.4651.0083.20O
ATOM10966CASPC39127.42124.480−2.9221.0079.02C
ATOM10967OASPC39126.22724.621−2.6231.0079.50O
ATOM10969NTHRC39227.81923.860−4.0341.0077.94N
ATOM10970CATHRC39226.91123.557−5.1381.0077.36C
ATOM10972CBTHRC39226.55524.870−5.8721.0077.79C
ATOM10974OG1THRC39225.63525.633−5.0881.0078.85O
ATOM10976CG2THRC39225.76524.645−7.1761.0079.48C
ATOM10980CTHRC39227.63822.630−6.0831.0076.29C
ATOM10981OTHRC39228.69323.010−6.5891.0076.52O
ATOM10983NTYRC39327.10321.424−6.2871.0074.87N
ATOM10984CATYRC39327.51120.533−7.3851.0073.85C
ATOM10986CBTYRC39328.14019.238−6.8941.0073.35C
ATOM10989CGTYRC39328.53918.283−8.0261.0074.10C
ATOM10990CD1TYRC39327.59717.374−8.6101.0073.98C
ATOM10992CE1TYRC39327.97416.496−9.6691.0073.05C
ATOM10994CZTYRC39329.30816.514−10.1401.0072.95C
ATOM10995OHTYRC39329.72315.674−11.1351.0072.05O
ATOM10997CE2TYRC39330.25217.386−9.5781.0073.02C
ATOM10999CD2TYRC39329.86518.267−8.5231.0073.85C
ATOM11001CTYRC39326.27220.199−8.1911.0073.27C
ATOM11002OTYRC39325.30219.655−7.6431.0073.14O
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ATOM11015CTHRC39425.32919.195−11.2481.0071.33C
ATOM11016OTHRC39426.32419.027−11.9781.0071.13O
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ATOM11021CBALAC39523.26416.075−11.3891.0070.05C
ATOM11025CALAC39523.78217.571−13.4081.0069.91C
ATOM11026OALAC39523.22518.653−13.5861.0070.86O
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ATOM11043CHISC39621.95816.770−15.6861.0068.93C
ATOM11044OHISC39621.38816.187−14.7451.0068.51O
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ATOM11049CBALAC39719.43118.012−18.1561.0068.62C
ATOM11053CALAC39719.80515.681−17.3931.0069.26C
ATOM11054OALAC39720.76715.146−17.8771.0069.54O
ATOM11056NGLYC39818.70614.990−17.1671.0069.84N
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ATOM11060CGLYC39819.65812.642−16.7331.0070.29C
ATOM11061OGLYC39820.01111.569−17.2041.0070.14O
ATOM11063NALAC39920.15313.129−15.5981.0070.65N
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ATOM11066CBALAC39921.69812.961−13.7031.0070.53C
ATOM11070CALAC39919.31612.190−13.7041.0070.69C
ATOM11071OALAC39918.62213.204−13.5361.0070.86O
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ATOM11079CGLYSC40016.34410.387−14.7421.0069.61C
ATOM11085CLYSC40018.06210.077−11.2191.0071.47C
ATOM11086OLYSC40019.1599.522−11.0111.0072.39O
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ATOM11089CAPHEC40117.44410.011−8.8331.0071.70C
ATOM11091CBPHEC40117.77411.362−8.1831.0072.45C
ATOM11094CGPHEC40119.08511.921−8.6461.0073.32C
ATOM11095CD1PHEC40120.30111.378−8.1491.0072.55C
ATOM11097CE1PHEC40121.54911.858−8.5841.0072.75C
ATOM11099CZPHEC40121.59212.874−9.5661.0073.50C
ATOM11101CE2PHEC40120.36713.422−10.0901.0074.20C
ATOM11103CD2PHEC40119.12312.929−9.6331.0073.60C
ATOM11105CPHEC40116.3259.360−8.0511.0071.66C
ATOM11106OPHEC40115.1849.375−8.5401.0071.81O
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ATOM11109CAPROC40215.5768.365−5.8931.0070.25C
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ATOM11114CGPROC40217.8058.042−4.9621.0070.93C
ATOM11117CDPROC40217.9908.440−6.3821.0070.75C
ATOM11120CPROC40214.7659.564−5.4211.0069.78C
ATOM11121OPROC40215.28810.402−4.7161.0069.93O
ATOM11122NILEC40313.5169.646−5.8641.0069.19N
ATOM11123CAILEC40312.58110.755−5.5541.0068.73C
ATOM11125CBILEC40311.18310.428−6.2241.0068.84C
ATOM11127CG1ILEC40311.23510.562−7.7531.0068.58C
ATOM11130CD1ILEC40311.25611.996−8.2611.0069.05C
ATOM11134CG2ILEC40310.01611.267−5.6351.0069.41C
ATOM11138CILEC40312.37910.958−4.0471.0067.74C
ATOM11139OILEC40312.53612.075−3.5161.0067.49O
ATOM11141NLYSC40411.9869.859−3.3981.0067.02N
ATOM11142CALYSC40411.6759.800−1.9571.0066.38C
ATOM11144CBLYSC40411.2388.362−1.5371.0067.26C
ATOM11147CGLYSC4049.6798.043−1.6251.0067.27C
ATOM11150CDLYSC4049.2747.204−2.8431.0067.48C
ATOM11153CELYSC4047.8296.564−2.7221.0068.82C
ATOM11156NZLYSC4046.5927.470−2.7191.0067.65N
ATOM11160CLYSC40412.78910.296−1.0251.0065.74C
ATOM11161OLYSC40412.48810.8060.0401.0065.72O
ATOM11163NTRPC40514.04710.166−1.4451.0065.01N
ATOM11164CATRPC40515.24010.572−0.6701.0064.62C
ATOM11166CBTRPC40516.3239.513−0.8231.0064.67C
ATOM11169CGTRPC40516.0498.320−0.0951.0064.45C
ATOM11170CD1TRPC40516.5208.0121.1201.0065.58C
ATOM11172NE1TRPC40516.0516.7861.5101.0065.01N
ATOM11174CE2TRPC40515.2506.2900.5271.0063.89C
ATOM11175CD2TRPC40515.2267.242−0.5001.0064.50C
ATOM11176CE3TRPC40514.4506.974−1.6391.0067.12C
ATOM11178CZ3TRPC40513.7395.750−1.7141.0065.92C
ATOM11180CH2TRPC40513.8024.824−0.6701.0065.18C
ATOM11182CZ2TRPC40514.5455.0770.4581.0065.58C
ATOM11184CTRPC40515.86111.904−1.0821.0063.51C
ATOM11185OTRPC40516.63912.463−0.3401.0063.56O
ATOM11187NTHRC40615.53712.394−2.2661.0062.80N
ATOM11188CATHRC40616.23413.526−2.8721.0062.12C
ATOM11190CBTHRC40616.31113.308−4.3591.0061.77C
ATOM11192OG1THRC40616.99912.068−4.6191.0062.35O
ATOM11194CG2THRC40617.16214.374−5.0141.0062.34C
ATOM11198CTHRC40615.52314.838−2.5901.0061.42C
ATOM11199OTHRC40614.34214.942−2.8811.0061.79O
ATOM11201NALAC40716.28415.823−2.1011.0060.77N
ATOM11202CAALAC40715.81217.123−1.6361.0060.47C
ATOM11204CBALAC40716.95517.906−1.0381.0060.58C
ATOM11208CALAC40715.23917.915−2.7701.0060.58C
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ATOM11212CAPROC40813.47219.377−3.6081.0061.80C
ATOM11214CBPROC40812.45120.271−2.8811.0061.86C
ATOM11217CGPROC40812.50719.862−1.4531.0062.01C
ATOM11220CDPROC40813.91319.389−1.2201.0061.47C
ATOM11223CPROC40814.29720.189−4.6011.0062.35C
ATOM11224OPROC40814.22819.910−5.8121.0062.82O
ATOM11225NGLUC40915.11421.127−4.1091.0062.31N
ATOM11226CAGLUC40916.02121.857−5.0121.0062.90C
ATOM11228CBGLUC40916.90222.887−4.2931.0063.27C
ATOM11231CGGLUC40918.11322.355−3.5251.0064.22C
ATOM11234CDGLUC40917.76221.616−2.2641.0065.78C
ATOM11235OE1GLUC40916.58521.657−1.8161.0067.23O
ATOM11236OE2GLUC40918.70121.013−1.7181.0066.21O
ATOM11237CGLUC40916.88820.948−5.8961.0062.99C
ATOM11238OGLUC40917.27821.347−6.9891.0062.76O
ATOM11240NSERC41017.19219.743−5.4151.0063.15N
ATOM11241CASERC41017.86518.753−6.2401.0063.25C
ATOM11243CBSERC41018.47717.663−5.4101.0063.19C
ATOM11246OGSERC41019.26918.227−4.3761.0063.97O
ATOM11248CSERC41016.94118.209−7.3001.0063.52C
ATOM11249OSERC41017.30318.201−8.4651.0063.50O
ATOM11251NLEUC41115.73117.821−6.9261.0063.76N
ATOM11252CALEUC41114.76217.304−7.9171.0064.03C
ATOM11254CBLEUC41113.44916.909−7.2531.0064.14C
ATOM11257CGLEUC41113.41415.864−6.1621.0064.13C
ATOM11259CD1LEUC41111.99015.856−5.6021.0064.88C
ATOM11263CD2LEUC41113.82714.511−6.6891.0063.93C
ATOM11267CLEUC41114.41618.309−9.0271.0064.15C
ATOM11268OLEUC41114.30517.931−10.1901.0063.79O
ATOM11270NALAC41214.21719.571−8.6471.0064.50N
ATOM11271CAALAC41213.78520.597−9.5911.0064.93C
ATOM11273CBALAC41212.99221.694−8.8871.0065.10C
ATOM11277CALAC41215.01321.156−10.2791.0065.29C
ATOM11278OALAC41215.19120.925−11.4701.0065.59O
ATOM11280NTYRC41315.88921.802−9.4931.0065.68N
ATOM11281CATYRC41317.09222.540−9.9751.0065.29C
ATOM11283CBTYRC41317.44723.672−8.9451.0066.55C
ATOM11286CGTYRC41318.03124.943−9.5221.0067.76C
ATOM11287CD1TYRC41319.43025.064−9.7311.0069.64C
ATOM11289CE1TYRC41320.00226.240−10.3041.0069.05C
ATOM11291CZTYRC41319.16727.314−10.6621.0068.46C
ATOM11292OHTYRC41319.74428.441−11.2031.0067.66O
ATOM11294CE2TYRC41317.76927.226−10.4621.0068.13C
ATOM11296CD2TYRC41317.20726.039−9.8731.0068.59C
ATOM11298CTYRC41318.33221.635−10.3031.0064.82C
ATOM11299OTYRC41319.33722.147−10.7931.0063.99O
ATOM11301NASNC41418.24720.309−10.0431.0064.70N
ATOM11302CAASNC41419.32219.296−10.2891.0064.39C
ATOM11304CBASNC41419.39318.954−11.7971.0064.22C
ATOM11307CGASNC41419.39617.421−12.0921.0065.28C
ATOM11308OD1ASNC41419.72416.597−11.2541.0069.93O
ATOM11309ND2ASNC41419.03717.061−13.3001.0066.74N
ATOM11312CASNC41420.70219.644−9.6321.0064.39C
ATOM11313OASNC41421.78819.360−10.1711.0064.68O
ATOM11315NLYSC41520.61120.251−8.4451.0063.86N
ATOM11316CALYSC41521.72120.904−7.7421.0063.81C
ATOM11318CBLYSC41521.43722.421−7.5961.0063.79C
ATOM11321CGLYSC41522.13523.135−6.4251.0063.57C
ATOM11324CDLYSC41522.24324.640−6.6011.0064.50C
ATOM11327CELYSC41520.90825.402−6.5061.0065.40C
ATOM11330NZLYSC41521.06026.771−7.2041.0063.55N
ATOM11334CLYSC41521.84520.248−6.3881.0063.23C
ATOM11335OLYSC41520.85420.063−5.7101.0063.74O
ATOM11337NPHEC41623.06019.934−5.9801.0062.99N
ATOM11338CAPHEC41623.29219.177−4.7641.0062.98C
ATOM11340CBPHEC41623.85417.811−5.1161.0063.16C
ATOM11343CGPHEC41622.85016.910−5.7591.0061.73C
ATOM11344CD1PHEC41622.69016.893−7.1251.0062.22C
ATOM11346CE1PHEC41621.75816.076−7.7301.0061.97C
ATOM11348CZPHEC41620.98115.232−6.9621.0063.09C
ATOM11350CE2PHEC41621.13515.225−5.5901.0064.18C
ATOM11352CD2PHEC41622.06516.084−4.9951.0063.42C
ATOM11354CPHEC41624.23019.944−3.8721.0063.57C
ATOM11355OPHEC41625.08920.686−4.3531.0063.90O
ATOM11357NSERC41724.01219.811−2.5681.0064.17N
ATOM11358CASERC41724.75620.573−1.5281.0064.65C
ATOM11360CBSERC41724.02421.868−1.0891.0064.47C
ATOM11363OGSERC41722.68621.628−0.6831.0063.36O
ATOM11365CSERC41724.94919.641−0.3731.0064.77C
ATOM11366OSERC41724.45118.516−0.3931.0066.61O
ATOM11368NILEC41825.69520.0560.6201.0064.58N
ATOM11369CAILEC41825.84119.2211.8031.0065.24C
ATOM11371CBILEC41827.12619.6342.5971.0065.52C
ATOM11373CGILEC41827.82518.4143.1901.0065.99C
ATOM11376CD1ILEC41826.99317.5874.0691.0066.69C
ATOM11380CG2ILEC41826.86620.7953.5891.0066.57C
ATOM11384CILEC41824.49619.2562.5741.0065.30C
ATOM11385OILEC41824.09218.2783.1971.0065.56O
ATOM11387NLYSC41923.79420.3872.4551.0065.61N
ATOM11388CALYSC41922.36220.5292.8221.0065.17C
ATOM11390CBLYSC41921.90222.0112.6431.0064.70C
ATOM11393CGLYSC41922.00222.9013.9041.0064.72C
ATOM11396CDLYSC41923.18322.5844.8621.0065.40C
ATOM11399CELYSC41923.32423.6405.9731.0065.56C
ATOM11402NZLYSC41924.14423.2367.1621.0065.98N
ATOM11406CLYSC41921.39019.5372.1471.0064.78C
ATOM11407OLYSC41920.42319.1282.7711.0064.66O
ATOM11409NSERC42021.64319.1550.9021.0064.79N
ATOM11410CASERC42020.84018.1270.2441.0065.00C
ATOM11412CBSERC42021.08218.090−1.2561.0065.01C
ATOM11415OGSERC42022.23717.329−1.5521.0065.99O
ATOM11417CSERC42021.10816.7410.8321.0065.13C
ATOM11418OSERC42020.18015.9370.8771.0065.68O
ATOM11420NASPC42122.35916.4521.2321.0064.87N
ATOM11421CAASPC42122.66815.2382.0631.0064.62C
ATOM11423CBASPC42124.18815.0562.2841.0064.75C
ATOM11426CGASPC42124.87514.1791.2101.0066.91C
ATOM11427OD1ASPC42124.30813.8110.1431.0065.03O
ATOM11428OD2ASPC42126.07013.8231.3631.0071.00O
ATOM11429CASPC42121.96715.2473.4351.0064.01C
ATOM11430OASPC42121.67714.1793.9991.0062.96O
ATOM11432NVALC42221.73116.4513.9721.0063.60N
ATOM11433CAVALC42221.01916.6285.2521.0063.45C
ATOM11435CBVALC42221.17218.1015.8071.0063.50C
ATOM11437CG1VALC42220.12518.4786.8751.0063.36C
ATOM11441CG2VALC42222.56918.2826.3541.0063.53C
ATOM11445CVALC42219.57016.1665.1081.0062.50C
ATOM11446OVALC42219.11215.3245.8691.0062.85O
ATOM11448NTRPC42318.87716.6704.1061.0061.37N
ATOM11449CATRPC42317.55616.1583.7681.0060.68C
ATOM11451CBTRPC42317.07716.7482.4481.0060.79C
ATOM11454CGTRPC42315.67816.3872.0961.0060.20C
ATOM11455CD1TRPC42315.19815.1571.7221.0060.05C
ATOM11457NE1TRPC42313.84915.2261.4961.0060.53N
ATOM11459CE2TRPC42313.44516.5181.6991.0060.68C
ATOM11460CD2TRPC42314.58517.2652.0751.0059.41C
ATOM11461CE3TRPC42314.43518.6192.3531.0060.05C
ATOM11463CZ3TRPC42313.16719.1922.2471.0060.92C
ATOM11465CH2TRPC42312.04618.4221.8661.0060.42C
ATOM11467CZ2TRPC42312.16417.0921.5841.0060.72C
ATOM11469CTRPC42317.56414.6303.6651.0060.18C
ATOM11470OTRPC42316.72513.9664.3001.0060.57O
ATOM11472NALAC42418.48814.0882.8721.0059.04N
ATOM11473CAALAC42418.60812.6332.7281.0059.02C
ATOM11475CBALAC42419.72312.2871.7961.0058.35C
ATOM11479CALAC42418.80411.9174.0891.0059.41C
ATOM11480OALAC42418.19310.8654.3431.0059.00O
ATOM11482NPHEC42519.64112.5104.9601.0059.99N
ATOM11483CAPHEC42519.86911.9876.3311.0060.03C
ATOM11485CBPHEC42520.88812.8207.1281.0059.91C
ATOM11488CGPHEC42521.22412.2318.4751.0059.16C
ATOM11489CD1PHEC42522.07411.1388.5771.0057.62C
ATOM11491CE1PHEC42522.38510.5839.8301.0057.67C
ATOM11493CZPHEC42521.81211.10710.9771.0058.54C
ATOM11495CE2PHEC42520.95312.19210.8921.0058.25C
ATOM11497CD2PHEC42520.68312.7689.6421.0059.67C
ATOM11499CPHEC42518.56911.9317.1101.0060.64C
ATOM11500OPHEC42518.29110.8997.7611.0061.54O
ATOM11502NGLYC42617.78213.0177.0191.0060.36N
ATOM11503CAGLYC42616.41513.0667.5571.0060.23C
ATOM11506CGLYC42615.56811.8657.1621.0060.14C
ATOM11507OGLYC42614.96311.2478.0141.0059.96O
ATOM11509NVALC42715.56911.5205.8721.0060.35N
ATOM11510CAVALC42714.75610.4255.3491.0060.65C
ATOM11512CBVALC42714.72710.3773.7981.0060.79C
ATOM11514CG1VALC42714.0209.0873.2611.0060.27C
ATOM11518CG2VALC42714.02811.6113.2521.0059.88C
ATOM11522CVALC42715.3049.1435.8651.0061.60C
ATOM11523OVALC42714.5418.2526.2521.0061.44O
ATOM11525NLEUC42816.6339.0485.8691.0063.04N
ATOM11526CALEUC42817.3187.8846.4501.0063.78C
ATOM11528CBLEUC42818.8378.0326.3161.0063.91C
ATOM11531CGLEUC42819.7537.0507.0391.0063.83C
ATOM11533CD1LEUC42819.4815.6696.5451.0065.35C
ATOM11537CD2LEUC42821.2197.4266.7821.0064.37C
ATOM11541CLEUC42816.9127.6597.9051.0064.10C
ATOM11542OLEUC42816.7336.5158.3011.0064.36O
ATOM11544NLEUC42916.7418.7328.6921.0064.22N
ATOM11545CALEUC42916.2298.55310.0561.0064.70C
ATOM11547CBLEUC42916.0399.85210.8311.0064.27C
ATOM11550CGLEUC42917.26510.65311.2061.0064.56C
ATOM11552CD1LEUC42916.77311.82912.0741.0066.15C
ATOM11556CD2LEUC42918.3269.83611.9511.0062.69C
ATOM11560CLEUC42914.9007.83610.0301.0065.09C
ATOM11561OLEUC42914.7336.85510.7501.0065.48O
ATOM11563NTRPC43013.9968.3299.1761.0065.33N
ATOM11564CATRPC43012.6317.8209.0591.0065.18C
ATOM11566CBTRPC43011.8168.6418.0391.0065.11C
ATOM11569CGTRPC43010.3438.4178.1251.0065.31C
ATOM11570CD1TRPC4309.4149.1648.8121.0064.90C
ATOM11572NE1TRPC4308.1578.6288.6521.0064.23N
ATOM11574CE2TRPC4308.2537.5167.8561.0064.09C
ATOM11575CD2TRPC4309.6187.3597.5011.0065.33C
ATOM11576CE3TRPC4309.9856.2816.6671.0064.19C
ATOM11578CZ3TRPC4309.0065.4256.2161.0064.96C
ATOM11580CH2TRPC4307.6525.6166.5841.0065.28C
ATOM11582CZ2TRPC4307.2646.6587.3991.0064.42C
ATOM11584CTRPC43012.6706.3388.7341.0065.08C
ATOM11585OTRPC43012.0275.5659.4241.0065.21O
ATOM11587NGLUC43113.4935.9317.7711.0065.64N
ATOM11588CAGLUC43113.7184.4847.5141.0066.77C
ATOM11590CBGLUC43114.7834.2176.4491.0066.67C
ATOM11593CGGLUC43114.3784.4354.9941.0067.87C
ATOM11596CDGLUC43115.5894.2994.0621.0069.49C
ATOM11597OE1GLUC43116.5445.1314.1871.0072.37O
ATOM11598OE2GLUC43115.6303.3423.2301.0074.52O
ATOM11599CGLUC43114.1353.7648.7901.0066.48C
ATOM11600OGLUC43113.5002.7739.1441.0066.86O
ATOM11602NILEC43215.1534.2859.4931.0066.47N
ATOM11603CAILEC43215.5863.67910.7661.0066.46C
ATOM11605CBILEC43216.7514.41611.4691.0066.66C
ATOM11607CG1ILEC43218.0404.31810.6521.0067.24C
ATOM11610CD1ILEC43219.2705.02311.2651.0066.69C
ATOM11614CG2ILEC43217.0193.76712.8601.0066.74C
ATOM11618CILEC43214.4383.58011.7411.0066.30C
ATOM11619OILEC43214.2012.50412.2471.0066.62O
ATOM11621NALAC43313.7764.71412.0081.0066.57N
ATOM11622CAALAC43312.6054.82712.9111.0066.43C
ATOM11624CBALAC43311.9786.19812.8081.0066.42C
ATOM11628CALAC43311.5513.76812.6601.0066.85C
ATOM11629OALAC43311.1683.03913.5781.0067.30O
ATOM11631NTHRC43411.1673.60911.3971.0067.29N
ATOM11632CATHRC43410.1302.62111.0001.0067.68C
ATOM11634CBTHRC4349.5693.0239.6531.0067.35C
ATOM11636OG1THRC43410.6493.1468.7201.0065.05O
ATOM11638CG2THRC4348.9224.4119.7201.0067.46C
ATOM11642CTHRC43410.5791.15610.8721.0068.37C
ATOM11643OTHRC4349.7540.31410.5241.0068.47O
ATOM11645NTYRC43511.8590.86011.1401.0069.30N
ATOM11646CATYRC43512.511−0.39910.7671.0069.71C
ATOM11648CBTYRC43512.085−1.53311.7031.0070.66C
ATOM11651CGTYRC43512.405−1.38913.1761.0071.44C
ATOM11652CD1TYRC43511.530−0.71714.0461.0071.73C
ATOM11654CE1TYRC43511.801−0.63515.4221.0071.50C
ATOM11656CZTYRC43512.955−1.24015.9421.0071.43C
ATOM11657OHTYRC43513.233−1.15917.2851.0070.91O
ATOM11659CE2TYRC43513.837−1.90815.1021.0071.38C
ATOM11661CD2TYRC43513.551−1.99413.7251.0071.86C
ATOM11663CTYRC43512.242−0.8129.3101.0070.16C
ATOM11664OTYRC43511.748−1.9179.0381.0070.08O
ATOM11666NGLYC43612.5220.1078.3891.0070.74N
ATOM11667CAGLYC43612.554−0.1826.9421.0071.05C
ATOM11670CGLYC43611.288−0.0106.1121.0071.37C
ATOM11671OGLYC43611.169−0.6365.0681.0071.52O
ATOM11673NMETC43710.3540.8466.5321.0071.88N
ATOM11674CAMETC4379.2051.2305.6691.0072.07C
ATOM11676CBMETC4378.0931.9426.4661.0072.35C
ATOM11679CGMETC4377.3041.0327.3881.0073.14C
ATOM11682SDMETC4375.7180.4496.7101.0077.41S
ATOM11683CEMETC4376.067−0.1784.9441.0076.82C
ATOM11687CMETC4379.6242.1114.4621.0072.11C
ATOM11688OMETC43710.6382.8124.4861.0070.63O
ATOM11690NSERC4388.8112.0283.4101.0072.63N
ATOM11691CASERC4389.0102.8092.2051.0072.91C
ATOM11693CBSERC4388.1912.2671.0241.0073.08C
ATOM11696OGSERC4389.0501.809−0.0031.0074.83O
ATOM11698CSERC4388.5934.2362.5341.0072.89C
ATOM11699OSERC4387.4764.4613.0311.0073.11O
ATOM11701NPROC4399.4705.2032.2961.0072.80N
ATOM11702CAPROC4399.0976.6062.5041.0072.72C
ATOM11704CBPROC43910.3487.3872.1251.0072.54C
ATOM11707CGPROC43911.4416.3881.9931.0072.87C
ATOM11710CDPROC43910.8775.0471.8871.0072.60C
ATOM11713CPROC4397.8957.0631.6851.0072.94C
ATOM11714OPROC4397.5676.4470.6671.0072.60O
ATOM11715NTYRC4407.2448.1202.1871.0073.33N
ATOM11716CATYRC4405.9868.6801.6501.0073.29C
ATOM11718CBTYRC4406.2809.5550.4601.0072.16C
ATOM11721CGTYRC4407.16310.6840.8651.0070.93C
ATOM11722CD1TYRC4406.62711.8441.4121.0069.86C
ATOM11724CE1TYRC4407.44512.8911.7991.0069.75C
ATOM11726CZTYRC4408.80712.7551.6571.0069.27C
ATOM11727OHTYRC4409.64813.7572.0221.0070.36O
ATOM11729CE2TYRC4409.34811.6131.1251.0068.81C
ATOM11731CD2TYRC4408.54110.5880.7411.0069.21C
ATOM11733CTYRC4404.9737.5661.3411.0074.44C
ATOM11734OTYRC4404.6347.3060.1771.0074.58O
ATOM11736NPROC4414.4996.9222.4141.0075.25N
ATOM11737CAPROC4414.1685.4982.3561.0075.45C
ATOM11739CBPROC4413.9085.1363.8291.0075.52C
ATOM11742CGPROC4413.4346.4324.4721.0075.73C
ATOM11745CDPROC4414.1627.5233.7261.0075.29C
ATOM11748CPROC4412.9435.2721.4871.0075.26C
ATOM11749OPROC4411.8965.8491.7851.0075.41O
ATOM11750NGLYC4423.1074.5160.3901.0074.66N
ATOM11751CAGLYC4422.0064.244−0.5531.0073.91C
ATOM11754CGLYC4421.5465.350−1.5121.0073.50C
ATOM11755OGLYC4420.6205.106−2.2641.0073.42O
ATOM11757NILEC4432.1736.536−1.4841.0072.83N
ATOM11758CAILEC4431.9647.623−2.4651.0072.68C
ATOM11760CBILEC4432.5088.994−1.8771.0072.68C
ATOM11762CG1ILEC4431.6969.415−0.6431.0073.33C
ATOM11765CD1ILEC4432.46910.3030.3331.0073.03C
ATOM11769CG2ILEC4432.53310.148−2.9081.0071.95C
ATOM11773CILEC4432.7027.278−3.7781.0072.68C
ATOM11774OILEC4433.7986.689−3.7361.0073.04O
ATOM11776NASPC4442.1037.653−4.9241.0072.20N
ATOM11777CAASPC4442.7817.666−6.2491.0071.48C
ATOM11779CBASPC4441.7487.630−7.3881.0071.56C
ATOM11782CGASPC4442.3467.189−8.7401.0071.74C
ATOM11783OD1ASPC4443.2047.909−9.3241.0070.76O
ATOM11784OD2ASPC4441.9716.134−9.3041.0070.66O
ATOM11785CASPC4443.7028.901−6.4271.0071.12C
ATOM11786OASPC4443.31410.059−6.1251.0071.08O
ATOM11788NLEUC4454.8698.639−7.0301.0070.44N
ATOM11789CALEUC4456.0379.556−7.0481.0069.70C
ATOM11791CBLEUC4457.2398.884−7.7431.0069.72C
ATOM11794CGLEUC4457.7097.414−7.5771.0069.95C
ATOM11796CD1LEUC4458.5116.945−8.7991.0070.38C
ATOM11800CD2LEUC4458.5497.202−6.3531.0070.42C
ATOM11804CLEUC4455.80810.916−7.7361.0069.14C
ATOM11805OLEUC4456.55011.872−7.4991.0068.61O
ATOM11807NSERC4464.81810.973−8.6281.0068.94N
ATOM11808CASERC4464.48012.185−9.4081.0068.68C
ATOM11810CBSERC4463.32211.878−10.3771.0068.33C
ATOM11813OGSERC4462.61010.707−9.9931.0066.71O
ATOM11815CSERC4464.17913.435−8.5621.0068.68C
ATOM11816OSERC4464.67114.521−8.8781.0068.00O
ATOM11818NGLNC4473.41213.250−7.4771.0069.14N
ATOM11819CAGLNC4472.89014.370−6.6431.0069.10C
ATOM11821CBGLNC4471.42814.121−6.2201.0069.68C
ATOM11824CGGLNC4470.38114.835−7.1121.0069.97C
ATOM11827CDGLNC4470.57213.881−7.7771.0071.82C
ATOM11828OE1GLNC4471.78914.051−7.6891.0074.10O
ATOM11829NE2GLNC4470.02312.880−8.4681.0072.26N
ATOM11832CGLNC4473.71614.718−5.4271.0068.57C
ATOM11833OGLNC4473.57515.845−4.8971.0067.56O
ATOM11835NVALC4484.56713.767−5.0131.0068.40N
ATOM11836CAVALC4485.64613.994−4.0241.0068.20C
ATOM11838CBVALC4486.84512.975−4.1621.0067.98C
ATOM11840CG1VALC4488.03313.380−3.2721.0068.25C
ATOM11844CG2VALC4486.43611.526−3.7951.0067.75C
ATOM11848CVALC4486.16715.436−4.0631.0068.40C
ATOM11849OVALC4486.13116.118−3.0431.0068.13O
ATOM11851NTYRC4496.59115.907−5.2361.0068.99N
ATOM11852CATYRC4497.24917.211−5.3021.0069.83C
ATOM11854CBTYRC4497.89817.492−6.6591.0069.69C
ATOM11857CGTYRC4498.54618.863−6.6391.0069.63C
ATOM11858CD1TYRC4499.76519.070−5.9951.0069.64C
ATOM11860CE1TYRC44910.35620.342−5.9381.0070.72C
ATOM11862CZTYRC4499.70621.433−6.5251.0070.88C
ATOM11863OHTYRC44910.26422.683−6.4831.0070.21O
ATOM11865CE2TYRC4498.48621.258−7.1641.0071.25C
ATOM11867CD2TYRC4497.90519.973−7.2071.0071.50C
ATOM11869CTYRC4496.37018.408−4.8551.0070.32C
ATOM11870OTYRC4496.76819.125−3.9281.0070.47O
ATOM11872NGLUC4505.22518.630−5.5211.0070.76N
ATOM11873CAGLUC4504.28019.732−5.1651.0070.83C
ATOM11875CBGLUC4502.95719.618−5.9611.0071.40C
ATOM11878CGGLUC4503.00620.014−7.4401.0071.50C
ATOM11881CDGLUC4501.62420.038−8.1111.0071.27C
ATOM11882OE1GLUC4500.69319.345−7.6141.0070.67O
ATOM11883OE2GLUC4501.46820.751−9.1461.0071.43O
ATOM11884CGLUC4503.92819.764−3.6651.0070.68C
ATOM11885OGLUC4503.85120.841−3.0561.0070.17O
ATOM11887NLEUC4513.72118.570−3.1001.0070.51N
ATOM11888CALEUC4513.44918.394−1.6551.0070.44C
ATOM11890CBLEUC4513.35116.895−1.2721.0070.04C
ATOM11893CGLEUC4512.25416.027−1.9181.0069.02C
ATOM11895CD1LEUC4512.36814.526−1.6321.0067.63C
ATOM11899CD2LEUC4510.93316.539−1.4781.0069.55C
ATOM11903CLEUC4514.47019.080−0.7381.0070.53C
ATOM11904OLEUC4514.07519.7800.2181.0070.27O
ATOM11906NLEUC4525.76118.886−1.0341.0070.54N
ATOM11907CALEUC4526.83219.363−0.1421.0070.96C
ATOM11909CBLEUC4528.20718.767−0.5161.0071.07C
ATOM11912CGLEUC4528.37417.222−0.6271.0072.07C
ATOM11914CD1LEUC4529.67316.841−1.3651.0072.21C
ATOM11918CD2LEUC4528.32616.4660.6991.0071.84C
ATOM11922CLEUC4526.84120.898−0.1771.0070.95C
ATOM11923OLEUC4526.71621.5480.8631.0070.56O
ATOM11925NGLUC4536.93321.442−1.3971.0071.21N
ATOM11926CAGLUC4536.69722.881−1.7491.0070.99C
ATOM11928CBGLUC4536.45022.966−3.2781.0071.38C
ATOM11931CGGLUC4535.91324.262−3.8951.0071.65C
ATOM11934CDGLUC4534.79223.980−4.8821.0073.32C
ATOM11935OE1GLUC4535.03523.209−5.8471.0074.16O
ATOM11936OE2GLUC4533.67124.512−4.6801.0073.67O
ATOM11937CGLUC4535.56423.566−0.9871.0070.18C
ATOM11938OGLUC4535.69124.727−0.5721.0069.70O
ATOM11940NLYSC4544.47222.831−0.8151.0069.51N
ATOM11941CALYSC4543.30323.317−0.1001.0069.10C
ATOM11943CBLYSC4542.05822.969−0.9521.0069.19C
ATOM11946CGLYSC4541.06524.130−1.1671.0069.12C
ATOM11949CDLYSC4541.20925.098−2.3391.0068.69C
ATOM11952CELYSC4540.10526.203−2.1601.0069.15C
ATOM11955NZLYSC4540.03227.209−3.2621.0068.95N
ATOM11959CLYSC4543.24622.8231.4011.0069.04C
ATOM11960OLYSC4542.17822.7401.9971.0069.22O
ATOM11962NASPC4554.40922.5191.9951.0068.69N
ATOM11963CAASPC4554.63122.3343.4511.0068.14C
ATOM11965CBASPC4553.95723.4724.2741.0068.19C
ATOM11968CGASPC4554.92324.1725.2251.0068.33C
ATOM11969OD1ASPC4555.25523.6366.2921.0068.67O
ATOM11970OD2ASPC4555.40425.2854.9841.0069.69O
ATOM11971CASPC4554.36620.9414.0841.0067.67C
ATOM11972OASPC4554.74020.7405.2451.0067.12O
ATOM11974NTYRC4563.78619.9863.3461.0067.16N
ATOM11975CATYRC4563.59718.5983.8671.0067.09C
ATOM11977CBTYRC4562.65617.7872.9631.0067.19C
ATOM11980CGTYRC4562.59016.2883.2221.0067.17C
ATOM11981CD1TYRC4561.75715.7374.2081.0067.80C
ATOM11983CE1TYRC4561.71214.3164.4181.0067.65C
ATOM11985CZTYRC4562.50313.4693.6271.0068.06C
ATOM11986OHTYRC4562.49112.0973.7811.0068.80O
ATOM11988CE2TYRC4563.32013.9982.6621.0067.61C
ATOM11990CD2TYRC4563.36015.4042.4621.0068.37C
ATOM11992CTYRC4564.91117.8204.0471.0067.06C
ATOM11993OTYRC4565.76717.8633.1711.0067.59O
ATOM11995NARGC4575.02217.0825.1581.0066.75N
ATOM11996CAARGC4576.13716.1695.4631.0066.44C
ATOM11998CBARGC4576.93216.7266.6151.0066.18C
ATOM12001CGARGC4577.53418.0696.3551.0065.80C
ATOM12004CDARGC4578.66018.0965.3321.0064.15C
ATOM12007NEARGC4579.05819.4925.1531.0062.26N
ATOM12009CZARGC4578.82120.2704.0881.0060.48C
ATOM12010NH1ARGC4578.24319.8232.9791.0058.51N
ATOM12013NH2ARGC4579.22821.5384.1321.0061.69N
ATOM12016CARGC4575.60514.8155.8951.0066.76C
ATOM12017OARGC4574.38914.6395.9791.0067.72O
ATOM12019NMETC4586.48713.8506.1631.0066.57N
ATOM12020CAMETC4586.03412.5846.7431.0066.37C
ATOM12022CBMETC4587.06811.4796.6041.0066.36C
ATOM12025CGMETC4587.35511.1395.1761.0065.86C
ATOM12028SDMETC4588.1099.5134.9751.0064.58S
ATOM12029CEMETC4589.8589.8995.0561.0064.48C
ATOM12033CMETC4585.70112.8178.2011.0067.09C
ATOM12034OMETC4586.30913.6478.8591.0067.08O
ATOM12036NGLUC4594.69112.1108.6811.0068.27N
ATOM12037CAGLUC4594.27012.18310.0901.0069.09C
ATOM12039CBGLUC4592.80111.71810.2591.0069.05C
ATOM12042CGGLUC4592.51210.21210.3301.0070.70C
ATOM12045CDGLUC4592.6999.4729.0151.0073.90C
ATOM12046OE1GLUC4593.8789.2848.5701.0077.47O
ATOM12047OE2GLUC4591.6689.0618.4191.0073.86O
ATOM12048CGLUC4595.26411.38710.9571.0069.28C
ATOM12049OGLUC4595.89610.42910.4681.0069.90O
ATOM12051NARGC4605.40611.80312.2161.0069.16N
ATOM12052CAARGC4606.28011.13513.2121.0069.20C
ATOM12054CBARGC4606.14211.87414.5571.0068.99C
ATOM12057CGARGC4607.00011.36315.7291.0070.15C
ATOM12060CDARGC4606.70611.93517.1531.0071.58C
ATOM12063NEARGC4605.28812.20317.2981.0075.72N
ATOM12065CZARGC4604.29811.26917.2641.0079.30C
ATOM12066NH1ARGC4604.5789.94617.1441.0081.87N
ATOM12069NH2ARGC4603.00711.66717.3781.0076.78N
ATOM12072CARGC4605.8819.67613.3851.0068.21C
ATOM12073OARGC4604.7779.42313.8201.0069.06O
ATOM12075NPROC4616.7338.70813.0721.0067.64N
ATOM12076CAPROC4616.3467.29813.2201.0067.50C
ATOM12078CBPROC4617.5046.53312.5591.0067.37C
ATOM12081CGPROC4618.6447.40312.6211.0067.48C
ATOM12084CDPROC4618.1238.82912.6111.0067.94C
ATOM12087CPROC4616.1826.89614.6971.0067.77C
ATOM12088OPROC4616.6387.63915.5831.0068.41O
ATOM12089NGLUC4625.5185.75514.9411.0067.31N
ATOM12090CAGLUC4625.2135.27916.2941.0066.76C
ATOM12092CBGLUC4624.4573.94316.2691.0066.38C
ATOM12095CGGLUC4623.8333.56217.6141.0066.74C
ATOM12098CDGLUC4622.3253.79617.7501.0069.26C
ATOM12099OE1GLUC4621.5873.91416.7281.0070.12O
ATOM12100OE2GLUC4621.8403.82818.9211.0071.30O
ATOM12101CGLUC4626.4965.14217.1431.0066.47C
ATOM12102OGLUC4627.4924.58716.6961.0066.02O
ATOM12104NGLYC4636.4545.69518.3521.0066.38N
ATOM12105CAGLYC4637.5425.59019.2971.0066.62C
ATOM12108CGLYC4638.8016.33818.9551.0066.75C
ATOM12109OGLYC4639.8576.01619.4471.0067.13O
ATOM12111NCYSC4648.6917.34818.1151.0067.75N
ATOM12112CACYSC4649.8258.16917.7521.0067.86C
ATOM12114CBCYSC4649.6348.71016.3551.0067.42C
ATOM12117SCCYSC46411.1979.33015.7881.0069.17S
ATOM12119CCYSC4649.9939.33418.7591.0067.83C
ATOM12120OCYSC4649.05810.15018.9031.0067.66O
ATOM12122NPROC46511.1469.42119.4401.0067.97N
ATOM12123CAPROC46511.40910.50020.4011.0068.39C
ATOM12125CBPROC46512.90810.37120.6831.0068.08C
ATOM12128CGPROC46513.2388.97520.4061.0068.19C
ATOM12131CDPROC46512.2888.49219.3551.0067.90C
ATOM12134CPROC46511.13111.93019.8971.0069.79C
ATOM12135OPROC46511.48312.29118.7581.0069.38O
ATOM12136NGLUC46610.46212.70720.7551.0071.40N
ATOM12137CAGLUC46610.37414.17420.6671.0071.53C
ATOM12139CBGLUC46610.37914.76922.1031.0071.76C
ATOM12142CGGLUC46610.12316.27822.1991.0072.25C
ATOM12145CDGLUC4668.67716.68021.8771.0073.86C
ATOM12146OE1GLUC4667.81716.62022.8101.0073.77O
ATOM12147OE2GLUC4668.40417.08020.7081.0073.17O
ATOM12148CGLUC46611.50714.79119.8131.0071.19C
ATOM12149OGLUC46611.25615.30818.7221.0071.29O
ATOM12151NLYSC46712.74414.66020.2861.0070.44N
ATOM12152CALYSC46713.87315.38319.6851.0070.16C
ATOM12154CBLYSC46715.09115.48920.6531.0070.52C
ATOM12157CGLYSC46714.89716.52921.8341.0070.46C
ATOM12160CDLYSC46716.24417.09822.3831.0070.57C
ATOM12163CELYSC46717.02916.13623.3151.0069.61C
ATOM12166NZLYSC46717.14416.58624.7241.0067.96N
ATOM12170CLYSC46714.27314.84218.3141.0069.43C
ATOM12171OLYSC46714.56715.63917.4171.0068.74O
ATOM12173NVALC46814.23213.51318.1641.0069.21N
ATOM12174CAVALC46814.55212.80916.9031.0069.27C
ATOM12176CBVALC46814.44811.22917.0311.0068.89C
ATOM12178CG1VALC46814.75210.51915.7001.0068.40C
ATOM12182CG2VALC46815.38210.65918.0631.0068.24C
ATOM12186CVALC46813.64813.29615.7581.0069.33C
ATOM12187OVALC46814.12913.51914.6711.0069.32O
ATOM12189NTYRC46912.35713.46816.0191.0070.46N
ATOM12190CATYRC46911.41013.99915.0271.0070.99C
ATOM12192CBTYRC4699.94913.80215.4631.0071.48C
ATOM12195CGTYRC4698.93914.13414.3601.0071.27C
ATOM12196CD1TYRC4698.94913.41213.1611.0071.53C
ATOM12198CE1TYRC4698.04513.69812.1211.0072.46C
ATOM12200CZTYRC4697.09614.70812.2631.0072.16C
ATOM12201OHTYRC4696.25614.89411.1831.0071.86O
ATOM12203CE2TYRC4697.04215.46613.4551.0071.21C
ATOM12205CD2TYRC4697.98315.17914.5001.0071.42C
ATOM12207CTYRC46911.57815.46714.7281.0071.93C
ATOM12208OTYRC46911.38815.86913.6091.0072.06O
ATOM12210NGLUC47011.85216.28715.7341.0073.68N
ATOM12211CAGLUC47012.16017.72015.5011.0074.92C
ATOM12213CBGLUC47012.50318.43616.8011.0075.20C
ATOM12216CGGLUC47011.42218.55617.8781.0076.43C
ATOM12219CDGLUC47012.03018.97419.2451.0077.35C
ATOM12220OE1GLUC47013.20819.47619.2811.0079.25O
ATOM12221OE2GLUC47011.34118.81420.2951.0080.28O
ATOM12222CGLUC47013.38317.85714.5831.0074.65C
ATOM12223OGLUC47013.41018.73513.7111.0074.84O
ATOM12225NLEUC47114.37916.98714.8281.0074.33N
ATOM12226CALEUC47115.58516.85313.9961.0074.11C
ATOM12228CBLEUC47116.59915.85614.6041.0074.28C
ATOM12231CGLEUC47118.06816.30014.5771.0075.50C
ATOM12233CDLEUC47118.35517.50315.5301.0075.50C
ATOM12237CD2LEUC47118.96215.09814.9271.0075.06C
ATOM12241CLEUC47115.22416.45912.5571.0073.85C
ATOM12242OLEUC47115.44017.26511.6261.0074.55O
ATOM12244NMETC47214.63515.27312.3731.0072.81N
ATOM12245CAMETC47214.06614.86511.0801.0072.36C
ATOM12247CBMETC47212.90513.87411.2701.0072.08C
ATOM12250CGMETC47213.28712.43011.3081.0071.91C
ATOM12253SDMETC47211.85511.39611.0461.0071.34S
ATOM12254CEMETC47212.3669.95811.9371.0072.31C
ATOM12258CMETC47213.51616.05210.2911.0072.27C
ATOM12259OMETC47213.91316.2939.1471.0073.38O
ATOM12261NARGC47312.62716.79410.9511.0071.39N
ATOM12262CAARGC47311.84117.85110.3451.0070.33C
ATOM12264CBARGC47310.66518.19411.2721.0070.31C
ATOM12267CGARGC4739.60417.11211.3141.0070.11C
ATOM12270CDARGC4738.58417.20110.2161.0072.05C
ATOM12273NEARGC4737.57518.24310.5021.0072.85N
ATOM12275CZARGC4737.55919.50810.0301.0073.03C
ATOM12276NH1ARGC4738.49219.9899.1911.0074.44N
ATOM12279NH2ARGC4736.58020.32310.4121.0073.45N
ATOM12282CARGC47312.64519.09910.0191.0069.73C
ATOM12283OARGC47312.22919.8699.1501.0068.83O
ATOM12285NALAC47413.74919.30910.7441.0069.65N
ATOM12286CAALAC47414.68520.43710.5021.0070.05C
ATOM12288CBALAC47415.60820.66911.6921.0069.86C
ATOM12292CALAC47415.52320.2149.2481.0070.15C
ATOM12293OALAC47415.88921.1758.5611.0069.64O
ATOM12295NCYSC47515.84018.9438.9771.0070.10N
ATOM12296CACYSC47516.41918.5467.6851.0069.60C
ATOM12298CBCYSC47516.91717.1027.7031.0069.70C
ATOM12301SGCYSC47517.87816.7299.1381.0068.18S
ATOM12303CCYSC47515.44318.6316.5471.0069.09C
ATOM12304OCYSC47515.87918.7505.4141.0070.18O
ATOM12306NTRPC47614.15318.4726.8121.0068.08N
ATOM12307CATRPC47613.18318.5935.7521.0068.22C
ATOM12309CBTRPC47612.05117.6065.9371.0067.38C
ATOM12312CGTRPC47612.45316.1916.0151.0066.38C
ATOM12313CD1TRPC47613.59215.6185.5101.0066.01C
ATOM12315NE1TRPC47613.59414.2725.7511.0065.52N
ATOM12317CE2TRPC47612.43513.9376.4001.0065.24C
ATOM12318CD2TRPC47611.68515.1346.5611.0065.93C
ATOM12319CE3TRPC47610.42615.0617.1831.0066.49C
ATOM12321CZ3TRPC4769.96013.7927.6281.0066.31C
ATOM12323CH2TRPC47610.74012.6257.4481.0065.24C
ATOM12325CZ2TRPC47611.97212.6816.8421.0064.81C
ATOM12327CTRPC47612.65420.0225.5801.0069.63C
ATOM12328OTRPC47611.66520.2074.8661.0069.57O
ATOM12330NGLNC47713.30421.0356.1841.0070.75N
ATOM12331CAGLNC47712.91022.4045.9331.0071.84C
ATOM12333CBGLNC47713.53923.4196.9051.0072.13C
ATOM12336CGGLNC47712.78423.5448.2481.0073.41C
ATOM12339CDGLNC47711.26023.7958.0931.0073.82C
ATOM12340OE1GLNC47710.85624.7417.4181.0073.55O
ATOM12341NE2GLNC47710.43522.9258.6901.0072.81N
ATOM12344CGLNC47713.19822.7364.4731.0072.57C
ATOM12345OGLNC47714.32522.6234.0231.0072.58O
ATOM12347NTRPC47812.12123.0953.7691.0073.54N
ATOM12348CATRPC47812.05523.4242.3321.0073.97C
ATOM12350CBTRPC47810.84824.3472.1151.0073.47C
ATOM12353CGTRPC47810.75424.8640.7561.0073.34C
ATOM12354CDTRPC 47810.94026.1700.3311.0072.98C
ATOM12356NE1TRPC 47810.75626.245−1.0271.0072.16N
ATOM12358CE2TRPC 47810.46924.988−1.5061.0072.89C
ATOM12359CD2TRPC 47810.46524.099−0.3981.0072.99C
ATOM12360CE3TRPC 47810.17722.740−0.6201.0072.89C
ATOM12362CZ3TRPC 4789.93222.302−1.9331.0072.88C
ATOM12364CH2TRPC 4789.95223.208−3.0121.0072.80C
ATOM12366CZ2TRPC 47810.21824.550−2.8201.0073.06C
ATOM12368CTRPC47813.27624.1241.7541.0074.71C
ATOM12369OTRPC47813.86923.6810.7541.0075.24O
ATOM12371NASNC47913.62925.2282.3951.0075.11N
ATOM12372CAASNC47914.72626.0361.9371.0075.48C
ATOM12374CBASNC47914.47327.4882.3551.0075.37C
ATOM12377CGASNC47915.41828.4491.7311.0074.29C
ATOM12378OD1ASNC47915.84428.2910.5901.0073.05O
ATOM12379ND2ASNC47915.75829.4732.4811.0073.74N
ATOM12382CASNC47916.02425.4372.5391.0075.90C
ATOM12383OASNC47916.09725.3373.7701.0075.97O
ATOM12385NPROC48017.00024.9901.7081.0076.07N
ATOM12386CAPROC48018.35324.6112.1871.0076.06C
ATOM12388CBPROC48019.23324.8070.9341.0075.67C
ATOM12391CGPROC48018.34524.568−0.2131.0075.45C
ATOM12394CDPROC48016.91424.7690.2461.0076.08C
ATOM12397CPROC48018.92625.4373.3411.0076.36C
ATOM12398OPROC48019.36524.8474.3401.0075.80O
ATOM12399NSERC48118.86926.7773.1991.0076.68N
ATOM12400CASERC48119.38527.7434.1911.0077.15C
ATOM12402CBSERC48118.91429.1663.8911.0077.22C
ATOM12405OGSERC48119.30629.5982.6051.0077.53O
ATOM12407CSERC48118.99227.4205.6321.0077.64C
ATOM12408OSERC48119.78627.6346.5511.0077.970
ATOM12410NASPC48217.76726.9115.8061.0078.01N
ATOM12411CAASPC48217.20126.5567.1281.0078.31C
ATOM12413CBASPC48215.76325.9927.0041.0078.82C
ATOM12416CGASPC48214.80626.9256.2611.0080.70C
ATOM12417OD1ASPC48214.79528.1696.5141.0079.60O
ATOM12418OD2ASPC48214.03626.4585.3851.0084.010
ATOM12419CASPC48218.01325.4907.8581.0077.92C
ATOM12420OASPC48218.43125.6928.9941.0078.440
ATOM12422NARGC48318.26324.3917.1521.0077.04N
ATOM12423CAARGC48318.59823.0967.7391.0076.48C
ATOM12425CBARGC48318.84422.0776.6131.0076.55C
ATOM12428CGARGC48317.61521.7285.7431.0076.73C
ATOM12431CDARGC48317.97221.0224.4231.0077.29C
ATOM12434NEARGC48316.89921.2193.4551.0078.39N
ATOM12436CZARGC48317.01921.2212.1161.0079.19C
ATOM12437NH1ARGC48318.17120.9621.5011.0078.83N
ATOM12440NH2ARGC48315.93421.4721.3761.0079.47N
ATOM12443CARGC48319.81623.1318.6491.0075.73C
ATOM12444OARGC48320.65923.9988.4881.0075.54O
ATOM12446NPROC48419.94022.1839.5791.0075.37N
ATOM12447CAPROC48421.08622.17310.4721.0075.01C
ATOM12449CBPROC48420.67721.18111.5641.0075.00C
ATOM12452CGPROC48419.84620.20010.8561.0075.41C
ATOM12455CDPROC48419.06521.0219.8451.0075.69C
ATOM12458CPROC48422.30721.6639.7361.0074.47C
ATOM12459OPROC48422.20321.2028.6101.0074.36O
ATOM12460NSERC48523.44921.78310.3891.0074.07N
ATOM12461CASERC48524.68621.1999.9301.0073.51C
ATOM12463CBSERC48525.88122.03010.4191.0073.50C
ATOM12466OGSERC48525.72222.40711.7701.0072.87O
ATOM12468CSERC48524.74619.80210.4961.0073.26C
ATOM12469OSERC48524.11019.50711.5021.0072.75O
ATOM12471NPHEC48625.52618.9509.8391.0073.47N
ATOM12472CAPHEC48625.91717.65010.3921.0073.80C
ATOM12474CBPHEC48626.63716.7779.3601.0073.84C
ATOM12477CGPHEC48625.70416.1288.3701.0074.33C
ATOM12478CD1PHEC48624.73915.2078.8041.0074.58C
ATOM12480CE1PHEC48623.87414.5867.9001.0073.37C
ATOM12482CZPHEC48623.95714.8706.5651.0072.96C
ATOM12484CE2PHEC48624.91515.7796.1091.0073.34C
ATOM12486CD2PHEC48625.78716.4057.0111.0073.39C
ATOM12488CPHEC48626.77617.76711.6311.0074.22C
ATOM12489OPHEC48626.90016.77712.3711.0074.51O
ATOM12491NALAC48727.40418.94311.8091.0074.41N
ATOM12492CAALAC48727.94619.40213.0991.0074.38C
ATOM12494CBALAC48728.66320.74212.9101.0074.38C
ATOM12498CALAC48726.88419.51114.2131.0074.17C
ATOM12499OALAC48727.05518.95615.2941.0073.60O
ATOM12501NGLUC48825.79620.22413.9341.0074.48N
ATOM12502CAGLUC48824.61120.23214.8161.0075.02C
ATOM12504CBGLUC48823.53721.22814.2991.0075.18C
ATOM12507CGGLUC48823.88422.70914.4921.0075.87C
ATOM12510CDGLUC48823.05523.67813.6331.0075.88C
ATOM12511OE1GLUC48821.79623.54813.5911.0075.64O
ATOM12512OE2GLUC48823.67424.59513.0161.0076.33O
ATOM12513CGLUC48823.98118.82515.0211.0075.06C
ATOM12514OGLUC48823.63218.45816.1461.0074.98O
ATOM12516NILEC48923.86218.04613.9441.0075.01N
ATOM12517CAILEC48923.16816.74313.9851.0075.07C
ATOM12519CBILEC48922.87016.22412.5231.0075.14C
ATOM12521CG1ILEC48921.89517.15811.7841.0074.44C
ATOM12524CD1ILEC48922.04117.11610.2821.0074.50C
ATOM12528CG2ILEC48922.30314.78812.5121.0075.22C
ATOM12532CILEC48923.93615.70414.8331.0075.35C
ATOM12533OILEC48923.33914.96815.5981.0075.25O
ATOM12535NHISC49025.25015.64714.6871.0075.80N
ATOM12536CAHISC49026.08814.85015.5831.0076.30C
ATOM12538CBHISC49027.56314.90515.1471.0076.62C
ATOM12541CGHISC49028.45013.91815.8551.0077.40C
ATOM12542ND1HISC49028.20012.55915.8651.0078.16N
ATOM12544CE1HISC49029.14211.94616.5621.0077.55C
ATOM12546NE2HISC49030.00612.85216.9821.0077.45N
ATOM12548CD2HISC49029.59614.09316.5571.0077.25C
ATOM12550CHISC49025.97615.32817.0331.0076.29C
ATOM12551OHISC49026.02614.51017.9491.0076.24O
ATOM12553NGLNC49125.83116.64117.2321.0076.39N
ATOM12554CAGLNC49125.76317.22818.5861.0076.44C
ATOM12556CBGLNC49125.73218.77318.5421.0076.44C
ATOM12559CGGLNC49125.99719.47219.8581.0076.35C
ATOM12562CDGLNC49127.33019.11220.4751.0076.73C
ATOM12563OE1GLNC49127.47419.15521.6891.0077.27O
ATOM12564NE2GLNC49128.30518.75119.6461.0077.64N
ATOM12567CGLNC49124.55616.71819.3541.0076.13C
ATOM12568OGLNC49124.70016.20920.4601.0076.22O
ATOM12570NALAC49223.38816.85318.7381.0075.69N
ATOM12571CAALAC49222.16516.28819.2501.0075.71C
ATOM12573CBALAC49221.03916.52618.2781.0075.71C
ATOM12577CALAC49222.32214.79519.5071.0076.10C
ATOM12578OALAC49222.09614.32920.6301.0076.68O
ATOM12580NPHEC49322.74614.06118.4861.0076.26N
ATOM12581CAPHEC49322.81612.59618.5661.0076.75C
ATOM12583CBPHEC49322.95011.92917.1721.0076.94C
ATOM12586CGPHEC49321.63611.53516.5671.0076.69C
ATOM12587CD1PHEC49320.96110.40017.0421.0078.13C
ATOM12589CE1PHEC49319.71110.02416.5201.0077.96C
ATOM12591CZPHEC49319.14410.77215.5151.0077.10C
ATOM12593CE2PHEC49319.81011.91315.0401.0077.24C
ATOM12595CD2PHEC49321.04912.28915.5621.0076.21C
ATOM12597CPHEC49323.88012.04919.5061.0076.93C
ATOM12598OPHEC49323.70310.93919.9891.0076.69O
ATOM12600NGLUC49424.97312.79019.7451.0077.61N
ATOM12601CAGLUC49425.95512.42020.8011.0077.86C
ATOM12603CBGLUC49427.31213.19420.6951.0077.92C
ATOM12606CGGLUC49428.55112.38321.1471.0078.10C
ATOM12609CDGLUC49429.85913.18521.3331.0078.45C
ATOM12610OE1GLUC49429.86114.23122.0181.0079.49O
ATOM12611OE2GLUC49430.92412.75220.8311.0078.61O
ATOM12612CGLUC49425.26112.60622.1751.0077.87C
ATOM12613OGLUC49425.22811.66622.9771.0077.35O
ATOM12615NTHRC49524.65813.78722.3881.0078.20N
ATOM12616CATHRC49523.85614.09823.5931.0078.66C
ATOM12618CBTHRC49523.25415.53723.5301.0078.21C
ATOM12620OG1THRC49524.24916.46923.1011.0077.25O
ATOM12622CG2THRC49522.87116.04524.9071.0077.26C
ATOM12626CTHRC49522.74713.06023.8611.0079.40C
ATOM12627OTHRC49522.86012.31024.8361.0079.36O
ATOM12629NMETC49621.73312.98022.9831.0080.22N
ATOM12630CAMETC49620.60212.02523.1341.0081.03C
ATOM12632CBMETC49619.73411.95921.8771.0081.25C
ATOM12635CGMETC49618.94013.20321.5371.0082.06C
ATOM12638SDMETC49617.63612.79620.2861.0082.93S
ATOM12639CEMETC49618.09113.92818.9881.0082.16C
ATOM12643CMETC49621.00510.58323.4411.0081.63C
ATOM12644OMETC49620.3179.90224.1811.0081.71O
ATOM12646NPHEC49722.10210.13322.8431.0082.65N
ATOM12647CAPHEC49722.6138.76223.0101.0083.43C
ATOM12649CBPHEC49723.7618.51822.0251.0083.60C
ATOM12652CGPHEC49724.3857.16422.1311.0083.70C
ATOM12653CD1PHEC49723.6036.01521.9851.0083.53C
ATOM12655CE1PHEC49724.1804.74822.0551.0083.37C
ATOM12657CZPHEC49725.5544.62222.2481.0083.54C
ATOM12659CE2PHEC49726.3555.77322.3971.0083.62C
ATOM12661CD2PHEC49725.7647.03222.3361.0084.04C
ATOM12663CPHEC49723.0638.39624.4321.0083.69C
ATOM12664OPHEC49722.3617.63525.0921.0083.94O
ATOM12666NGLNC49824.2138.91724.8901.0083.93N
ATOM12667CAGLNC49824.7958.52326.2111.0083.93C
ATOM12669CBGLNC49826.3088.84926.2981.0084.04C
ATOM12672CGGLNC49826.68210.34926.2941.0083.90C
ATOM12675CDGLNC49828.12110.63525.8411.0083.20C
ATOM12676OE1GLNC49828.51610.27424.7371.0080.32O
ATOM12677NE2GLNC49828.88611.30926.6891.0082.58N
ATOM12680CGLNC49824.0099.01627.4591.0084.24C
ATOM12681OGLNC49824.2558.53828.5751.0084.05O
ATOM12683NGLNC49923.0829.96327.2621.0084.51N
ATOM12684CAGLNC49921.97410.19028.2001.0084.91C
ATOM12686CBGLNC49921.13611.41427.8191.0084.75C
ATOM12689CGGLUC49921.85112.73628.0501.0084.75C
ATOM12692CDGLUC49920.99613.94527.6861.0084.95C
ATOM12693OE1GLUC49920.41713.97426.5731.0086.01O
ATOM12694OE2GLUC49920.90714.88428.5041.0083.89O
ATOM12695CGLUC49921.0808.95428.2471.0085.30C
ATOM12696OGLUC49920.8378.41329.3261.0085.69O
ATOM12698NSERC50020.6158.51427.0781.0085.74N
ATOM12699CASERC50019.8307.26526.9391.0086.35C
ATOM12701CBSERC50019.1737.15325.5341.0086.69C
ATOM12704OGSERC50018.7945.82325.1971.0087.87O
ATOM12706CSERC50020.6976.04427.2331.0086.23C
ATOM12707OSERC50020.7915.62128.3781.0086.31O
ATOM12709O27INHI50150.63314.35358.1051.0047.28O
ATOM12710C26INHI50150.06515.07658.9151.0047.55C
ATOM12711N24INHI50148.74415.16059.0891.0047.40N
ATOM12713C21INHI50148.27816.08860.1241.0047.21C
ATOM12716C9INHI50149.60716.59860.5921.0047.20C
ATOM12717C10INHI50149.83017.55961.6071.0047.36C
ATOM12718C2INHI50151.20217.89661.8841.0047.25C
ATOM12719C8INHI50150.65516.01059.8761.0047.56C
ATOM12720C7INHI50152.01316.35260.1461.0047.51C
ATOM12721C3INHI50152.22417.32161.1991.0047.43C
ATOM12722C6INHI50153.33015.98659.6681.0047.48C
ATOM12723C28INHI50153.69015.01458.5651.0047.38C
ATOM12726C31INHI50155.19714.80958.3621.0046.70C
ATOM12729C34INHI50156.00316.07258.7281.0046.96C
ATOM12732C37INHI50155.72316.58160.1551.0047.49C
ATOM12735C5INHI50154.23316.69760.3721.0047.31C
ATOM12736N4INHI50153.59917.5O561.2751.0047.53N
ATOM12737C40INHI50154.29218.37362.2001.0047.38C
ATOM12739C48INHI50154.78519.66561.5191.0046.93C
ATOM12742C46INHI50154.36220.84862.3931.0047.05C
ATOM12744NS1INHI50154.76322.19061.9091.0048.18N
ATOM12746C53INHI50156.12522.49961.4061.0048.59C
ATOM127S0C44INHI50152.84220.77062.6641.0047.40C
ATOM12752O57INHI50151.88821.19561.6321.0045.70O
ATOM12753C58INHI50151.80020.70860.3011.0042.85C
ATOM12757C43INHI50152.44219.44863.4391.0047.56C
ATOM12758O42INHI50153.51518.46163.4111.0045.24O
ATOM12759C62INHI50152.39019.71564.9741.0047.79C
ATOM12763N1INHI50151.17418.86062.9121.0047.89N
ATOM12764C12INHI50149.81519.12963.2561.0047.31C
ATOM12765C11INHI50148.99418.34862.5001.0047.60C
ATOM12766C19INHI50147.57718.36162.6131.0047.54C
ATOM12768C17INHI50146.98619.21963.5671.0047.59C
ATOM12770C15INHI50147.81420.02264.3751.0047.42C
ATOM12772C13INHI50149.21919.97864.2141.0047.09C
ATOM12774O27INHJ50131.4306.05423.3671.0065.83O
ATOM12775C26INHJ50130.6195.14223.2231.0065.94C
ATOM12776N24INHJ50130.4184.38022.1311.0065.75N
ATOM12778C21INHJ50129.3633.36822.2351.0065.64C
ATOM12781C9INHJ50128.9463.65023.6581.0065.97C
ATOM12782C10INHJ50127.9273.00224.3921.0065.87C
ATOM12783C2INHJ50127.6993.45825.7411.0065.78C
ATOM12784C8INHJ50129.6804.69724.2281.0066.06C
ATOM1278SC7INHJ50129.4735.16125.5621.0065.85C
ATOM12786C3INHJ50128.4314.47526.2901.0065.75C
ATOM12787C6INHJ50130.0176.16726.4561.0065.73C
ATOM12788C28INHJ50131.1217.17426.2281.0065.76C
ATOM12791C31INHJ50131.4138.12427.4241.0066.61C
ATOM12794C34INHJ50130.2148.31128.3771.0066.11C
ATOM12797C37INHJ50129.6056.96828.8131.0065.84C
ATOM12800C5INHJ50129.3266.08227.6121.0065.78C
ATOM12801N4INHJ50128.3705.09627.5331.0065.85N
ATOM12802C40INHJ50127.5354.68728.6541.0065.93C
ATOM12804C48INHJ50126.3855.60529.1341.0066.61C
ATOM12807C46INHJ50125.0904.77329.1141.0068.12C
ATOM12809N51INHJ50123.8285.54129.2761.0070.21N
ATOM12811C53INHJ50123.2365.88630.5831.0070.99C
ATOM12815C44INHJ50125.0824.03227.7761.0067.83C
ATOM12817O57INHJ50125.0805.05226.7581.0069.18O
ATOM12818C58INHJ50124.5604.75825.4651.0071.16C
ATOM12822C43INHJ50126.1592.88927.6241.0066.11C
ATOM12823O42INHJ50127.2653.27428.4591.0064.71O
ATOM12824C62INHJ50125.7671.58828.3541.0066.69C
ATOM12828N1INHJ50126.6592.66526.2471.0065.99N
ATOM12829C12INHJ50126.2511.76025.2351.0065.93C
ATOM12830C11INHJ50127.0111.93524.1221.0065.86C
ATOM12831C19INHJ50126.8551.17322.9271.0066.04C
ATOM12833C17INHJ50125.8630.15122.8661.0065.95C
ATOM12835C15INHJ50125.063−0.07824.0141.0066.05C
ATOM12837C13INHJ50125.2550.72825.1861.0066.17C
ATOM12839O27INHK50143.6012.4469.3011.0077.97O
ATOM12840C26INHK50143.8971.2659.3671.0078.00C
ATOM12841N24INHK50143.7940.50310.4461.0077.96N
ATOM12843C21INHK50144.213−0.89210.2741.0078.01C
ATOM12846C9INHK50144.615−0.8538.8221.0078.18C
ATOM12847C10INHK50145.134−1.9188.0171.0078.28C
ATOM12848C2INHK50145.446−1.6166.6401.0078.12C
ATOM12849C8INHK50144.4170.4258.3071.0078.13C
ATOM12850C7INHK50144.7280.7356.9601.0078.08C
ATOM12851C3INHK50145.250−0.3546.1601.0077.92C
ATOM128S2C6INHK50144.6631.9016.0981.0078.20C
ATOM128S3C28INHK50144.1953.3216.3911.0078.22C
ATOM12856C31INHK50144.0994.2485.1621.0078.11C
ATOM12859C34INHK50145.2653.9414.2121.0078.58C
ATOM12862C37INHK50145.1842.4793.7211.0078.23C
ATOM1286SC5INHK50145.1151.5154.8931.0078.13C
ATOM12866N4INHK50145.4830.1834.9081.0078.01N
ATOM12867C40INHK50145.973−0.5543.7491.0078.06C
ATOM12869C48INHK50147.444−0.3213.3491.0077.48C
ATOM12872C46INHK50148.109−1.6883.0911.0077.40C
ATOM12874N51INHK50149.532−1.6132.6931.0076.83N
ATOM12876C53INHK50149.991−1.5531.2861.0076.02C
ATOM12880C44INHK50147.890−2.6614.2871.0077.97C
ATOM12882O57INHK50148.747−2.5485.4621.0078.78O
ATOM12883C58INHK50149.004−1.3046.1391.0078.56C
ATOM12887C43INHK50146.362−2.8964.6171.0078.08C
ATOM12888O42INHK50145.574−1.9353.8671.0078.81O
ATOM12889C62INHK50145.792−4.1643.9061.0077.58C
ATOM12893N1INHK50145.942−2.8076.0501.0078.18N
ATOM12894C12INHK50145.935−3.8167.0361.0078.13C
ATOM12895C11INHK50145.458−3.3138.2081.0078.12C
ATOM12896C19INHK50145.334−4.0919.3801.0078.17C
ATOM12898C17INHK50145.719−5.4549.3371.0078.18C
ATOM12900C15INHK50146.213−6.0088.1301.0078.05C
ATOM12902C13INHK50146.324−5.1936.9851.0078.09C
ATOM12904OW0HOHW157.69214.79131.5081.0041.12O
ATOM12907OW0HOHW328.0428.415−3.2831.0059.59O
ATOM12910OW0NOHW422.748−4.409−8.8251.0075.73O
ATOM12913OW0HOHW556.63235.48764.3251.0033.00O
ATOM12916OW0HOHW766.94223.76247.7461.0030.02O
ATOM12919OW0HOHW821.92926.1435.0461.0070.15O
ATOM12922OW0HOHW940.40538.25640.3911.0043.52O
ATOM12925OW0HOHW1343.66520.19863.1231.0045.69O
ATOM12928OW0HOHW140.19320.5973.4711.0053.03O
ATOM12931OW0HOHW1653.6217.095−11.6971.0060.56O
ATOM12934OW0HOHW1722.33611.8230.0061.0039.36O
ATOM12937OW0HOHW1857.60327.95935.2481.0051.37O
ATOM12940OW0HOHW1938.19744.11547.1891.0053.19O
ATOM12943OW0HOHW2412.5847.112−4.9611.0053.80O
ATOM12946OW0HOHW2536.26842.78458.4571.0056.23O
ATOM12949OW0HOHW2648.81545.93845.4371.0038.06O
ATOM12952OW0HOHW2850.34938.73470.1741.0051.33O
ATOM12955OW0HOHW2943.33233.41075.8001.0065.57O
ATOM12958OW0HOHW3040.879−10.56417.5041.0068.76O
|
EXAMPLE 3
Identification and Design of Specific Inhibitors to c-Abl by Virtual Screening
Using the three dimensional information provided herein, in whole or in part, and conventional techniques of molecular modeling and/or molecular replacement, one can design a specific inhibitor of c-Abl which does not bind to other tyrosine kinases. This may be achieved, e.g., by generation of a model structure for high-throughput docking (HTD).
Generation of the Model Structure for HTD
The program ICM v3.0-25d [see Abagyan and Totrov, Curr Opin Chem Biol, Vol. 5, pp. 375-382 (2001)] is used for creation of the HTD model from a pdb file containing the 2.8 Å resolution structure of human c-Abl kinase co-crystallized with Compound A described in Table 6. The pdb file is read into ICM and all water molecules are deleted. The monomer of a c-Abl kinase (chain B) in the pdb file containing an inhibitor (chain I) bound to the ATP binding site is selected as the model for HTD. The remaining monomers (chains A and C) and inhibitors (chains J and K) are deleted. Hydrogen atoms are added to the remaining c-Abl/inhibitor complex and their coordinates are optimized using ICM. The resulting complex is converted to an ICM-formatted object in preparation of the receptor for HTD. The binding site is defined by selecting all residues of c-Abl kinase with any atoms within 5.0 Å of the inhibitor. The size and location of the box used to define the volume of the electrostatic maps for docking is refined manually in order to focus on the ATP binding site. The electrostatic maps are generated using a grid cell size of 0.5 Å.
Testing the Accuracy of the Receptor Docking Model in ICM
A critical means of assessing the accuracy of HTD algorithms is their ability to reproduce experimentally determined binding poses for compounds which bind to the active site of the receptor. The crystallographically determined coordinates of the ligand, Compound A are extracted from the complex structure used to generate the docking model. Covalent bonds are edited interactively in ICM to generate correct connectivity and bond order. Hydrogen atoms are then added and partial charges are assigned. Docking is carried out against the receptor model through the graphical user interface. The resulting docked structure closely matched the crystallographically determined crystal structure, yielding an RMSD of 0.55 Å. As a result, the receptor model is judged to be sufficiently accurate to proceed with HTD on large databases.
Pre-Processing of the Compound Databases for HTD
The Available Chemicals Directory (ACD) (MDL Information Systems, Inc. Available Chemicals Directory, 2003. San Leandro, Calif.) and a proprietary Novartis Corporate Database (CDB) are screened for compounds with potential inhibitory activity against human c-Abl kinase. These compounds are filtered so that salts are stripped and duplicates are removed. Unity v4.3 (Tripos, Inc. 2003. St. Louis, Mo.) is then used to filter compounds which are either present in mixtures, contain metals, are isotopes, do not possess any carbon atoms, have a ClogP greater than 5.0, or do not possess a molecular weight between 50 Daltons and 500 Daltons. This results in a database containing 140,219 compounds from the ACD and 686,100 compounds from the CDB. The CDB is further processed with Pipeline Pilot v3.0 (Scitegic, Inc. Pipeline Pilot 3.0 2003, San Diego, Calif.) to generate a maximally diverse subset containing 343,050 compounds.
HTD with ICM
All HTD calculations are carried out on a 92 processor Linux cluster consisting of 46 dual-processor Xeon CPUs (2.4 GHz) using the Linux 2.4.20 operating system. The ACD and CDB databases are submitted to docking with ICM against the receptor model of human c-Abl kinase. Partial charges are assigned to the atoms of each compound at the time of docking within ICM. Only the top scoring pose for each compound is retained. The resulting docked poses are written to binary output files and the scores for each compound are written to text files.
Analysis of HTD Results
The top scoring compounds from each database are taken to be those with a score corresponding to three standard deviations below the mean score. This resulted in 76 compounds and 724 compounds selected from the ACD and CDB, respectively. Extended connectivity fingerprints (ECFPs) (Scitegic, Inc. Pipeline Pilot 3.0 2003, San Diego, Calif.) with a neighborhood size of 6 are calculated, as implemented in Pipeline Pilot v3.0. The top scoring compounds from each database are clustered according to their ECFPs in Pipeline Pilot, yielding a total of 4 clusters and 37 clusters for the ACD and CDB, respectively. The top 200 scoring compounds from the combined ACD and CDB datasets are evaluated interactively using molecular graphics, and 48 were selected for further testing.
The top scoring poses are evaluated interactively using molecular graphics to select those compounds which formed favorable intermolecular hydrogen bonds and van der Waals interactions with the c-Abl kinase receptor model, as well as to eliminate compounds containing cis-amides and non-aromatic tautomers. Compounds are also selected for desirable drug-like properties, such as size, lipophilicity and chemical stability. The resulting “hit” compounds are confirmed as leads for drug optimization, by their in vitro evaluation in a test for activity against c-Abl protein tyrosine kinase. The test is conducted as a filter binding assay as follows: The His-tagged kinase domain of c-Abl is cloned and expressed in the baculovirus/Sf9 system. See Bhat et al., J Biol Chem, Vol. 27, pp. 16170-16175 (1997). A protein of 37 kD (c-Abl kinase) is purified by a two-step procedure over a Cobalt metal chelate column followed by an anion exchange column with a yield of 1-2 mg/L of Sf9 cells. The purity of the c-Abl kinase is >90% as judged by SDS-PAGE after Coomassie blue staining. The assay contains: c-Abl kinase (50 ng), 20 mM Tris.HCl, pH 7.5, 10 mM MgCl2, 10 μM Na3VO4, 1 mM DTT and 0.06 μCi/assay [32P]-ATP (5 μM ATP) using 30 μg/mL poly-Ala,Glu,Lys,Tyr-6:2:5:1 (Poly-AEKY, Sigma P1152) in the presence of 1% DMSO, total volume of 30 μL. Reactions are terminated by adding 10 μL of 250 mM EDTA, and 30 μL of the reaction mixture is transferred onto Immobilon-PVDF membrane (Millipore, Bedford, Mass., USA) previously soaked for 5 minutes with methanol, rinsed with water, then soaked for 5 minutes with 0.5% H3PO4 and mounted on vacuum manifold with disconnected vacuum source. After spotting all samples, vacuum is connected and each well-rinsed with 200 μL 0.5% H3PO4. Membranes are removed and washed on a shaker with 0.5% H3PO4 (4 times) and once with ethanol. Membranes are counted after drying at ambient temperature, mounting in Packard TopCount 96-well frame, and addition of 10 μL/well of Microscint™ (Packard). The activity of the compounds is quantified as IC50 and IC90 values, as determined from their dose response curves by graphical extrapolation. Thus, IC50 values are determined by linear regression analysis of the percentages for the inhibition of each compound in at least four concentrations (as a rule 0.01, 0.1, 1.0 and 10 mol).
Results
Results of virtual screening has identified at least three specific inhibitors of c-Abl kinase. One of these 2-[[2-[3-[4-amino-5-(3-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]phenoxy]ethyl]amino]-ethanol, is disclosed in WO 97/49706 and is known to be a tyrosine kinase inhibitor, thus validating the methods disclosed herein.