Polypeptides derived from retinoic acid-related orphan receptor(ror) and their applications

FIELD OF INVENTION

[0001] An aspect of this invention is to obtain crystal structure from orphan receptors by using a heterologous expression system, which will not only produce high amount of the desired protein but may also furnish a pseudo-ligand. The presence of this fortuitous molecule is important to stabilize an active agonist conformation by adding concomitantly a co-activator peptide. These two elements avoid any other non-active alternative conformations.

[0002] This method is illustrated by crystals of brain specific retinoic acid-related orphan receptor ligand binding domain (RORβ-LBD) in complex with a co-activator peptide and a fortuitous fatty acid ligand. This invention also relates to methods of using DNA sequence or derived constructions to produce proteins in order either to find out the physiological ligand or to screen for synthetic analogues. This invention, also relates to methods for designing and selecting ligands that bind to the RORβ and methods of using such ligands. It refers also to the use of DNA sequences of RORβ or derived sequences thereof in order to identify other proteins which interact with RORβ. Obviously the object of this invention is also the usage of the structure of similar or homologous proteins or protein complexes, particularly all these claims are applied to the two isotypes RORα and γ.

BACKGROUND OF THIS INVENTION

[0003] The orphan retinoic acid-related orphan receptor β (RORβ), also called retinoid Z receptor β (RZRβ) (NR1F2) belongs to the nuclear receptor (NR) superfamily and is expressed in areas of the central nervous system. The ligand-dependent activity of the nuclear receptor makes them obvious targets for drug design in many therapeutic areas. However in the case of orphan receptors, the ligand is not known and even the existence of a ligand is not proven. RORβ was never shown to bind retinoic acid. RORβ regulates genes whose products play a role in the context of sensory input integration as well as in the context of the biological clock. A behavioral phenotype of RORβ −/− mice was observed and seems to be similar to the phenotype described >40 years ago for a spontaneous mouse mutation called vacillans (Sirlin, 1956). These mice display a duck-like gait, transient male incapability to sexually reproduce and a severely disorganised retina that suffer from post-natal degeneration.

[0004] Two other closely nuclear receptors are RORα and RORγ. RORα presents 61% identity and 74% similarity with RORβ. RORα is rather ubiquitously expressed (Becker-André et al., 1993) and has been demonstrated to play important roles in cerebellum development and immune response (Matysiak-Scholze and Nehls, 1997; Koibuchi and Chin., 1998). Staggerer mice were found to carry a deletion within the RORα gene that prevents translation of the ligand-binding domain. They present a severe cerebellar ataxia related to a defect in developpement of Purkinje cells. Certain functions of the immune system are also affected (Hamilton & al., 1996).

[0005] Certain functions of the immune system are also affected (Hamilton & al., 1996). RORα is also constitutively expressed during myogenesis (Lau et al. , 1999).

[0006] The expression of RORγ is found mainly in skeletal muscle (Hirose et al., 1994) and is induced in the middle stage of adipocyte differentiation (Kurebayashi S., and Hirose T, 1998).

[0007] As with the other members of the nuclear receptor family, RORβ has several functional domains including a DNA binding domain (DBD), and a 250 residue ligand-binding domain (LBD) which contains the ligand-binding site, and is responsible for switching on the ligand-binding function.

[0008] It would be advantageous to devise methods and compositions for reducing the time required to discover ligands to the RORβ, synthesize such compounds and administer such compounds to organisms to modulate physiological processes regulated by the RORβ receptor or any of its isotypes α or β.

[0009] There have been no crystals reported so far of any orphan receptor in the agonist bound conformation. The structure of USP, the insect ortholog of RXR, has been published recently. Though RXRs bind 9c-RA, USP fail to bind this ligand and must still be considered as an orphan receptor. Juvenile hormones have been proposed to be the natural ligands of USP but matter is still controversial. Nevertheless, the USP LBD structure is in an antagonist-like conformation. We report discovered the first crystal structure of the orphan receptor ligand-binding domain (RORβ-LBD) in the agonist bound conformation, which represents the transcriptionally active form of nuclear receptor.

SUMMARY OF THE INVENTION

[0010] The invention relates to polypeptides derived from the retinoic acid-related orphan receptor (ROR) in mammals, characterized in that they comprise at least the amino-acid sequence delimited in its N-terminal extremity by the first amino acid of the H1 helix, and in its C-terminal extremity by the last amino acid of the H12 helix.

[0011] The invention relates more particularly to polypeptides derived from the retinoic acid-related orphan receptor (ROR) in mammals, characterized in that they are delimited in their N-terminal extremity by an amino-acid located between positions 1 to 209 of the rat, human, or murine RORβ, α, or γ, as represented on FIG. 3, or by an amino-acid located at corresponding positions in nuclear receptor ROR of other subtypes than α, β and γ, and/or of other mammals, and in their C-terminal extremity by an amino-acid located between positions 450 to 452 of the rat, human, or murine RORβ, α, or γ, as represented on FIG. 3, or by an amino-acid located at corresponding positions in nuclear receptor ROR of other subtypes than α, β and γ, and/or of other mammals.

[0012] The invention relates more particularly to polypeptides derived from the retinoic acid-related orphan receptor (ROR) in mammals, characterized in that they are delimited in their N-terminal extremity by an amino-acid located between positions 1 to 209 of the human or rat nuclear receptor RORβ, as represented on FIG. 3, or by an amino-acid located at corresponding positions in nuclear receptor ROR of other subtypes, such as RORα, and RORγ, as represented on FIG. 3, and/or of other mammals, and in their C-terminal extremity by an amino-acid located between positions 450 to 452 of the human or rat nuclear receptor RORβ, as represented on FIG. 3, or by an amino-acid located at corresponding positions in nuclear receptor ROR of other subtypes, such as RORα, and RORγ, and/or of other mammals.

[0013] The invention also concerns polypeptides derived from the retinoic acid-related orphan receptor (ROR) in mammals, characterized in that they are delimited in their N-terminal extremity by the methionine in position 209 of the human or rat nuclear receptor RORβ, as represented on FIG. 3, or by the methionine or another amino-acid such as leucine located at a corresponding position in nuclear receptor ROR of other subtypes, such as RORα, and RORγ, and/or of other mammals, and in its C-terminal extremity by the phenylalanine in position 450 of the human or rat nuclear receptor RORβ, as represented on FIG. 3, or by the phenylalanine or another amino-acid located at a corresponding position in nuclear receptor ROR of other subtypes, such as RORα, and RORγ, and/or of other mammals.

[0014] Advantageously, polypeptides as defined above according to the invention, are characterized in that at least the approximately 100 to 200 first amino-acids of the N-terminal part of the sequence of said receptor is deleted.

[0015] Polypeptides according to the invention defined above are more particularly characterized, in that they are polypeptides derived from the nuclear receptor ROR, wherein the binding properties of the ligand-binding domain, or LBD, of said receptor, are maintained.

[0016] The invention relates more particularly to polypeptides derived from the nuclear receptor RORβ, of mammals, such as human or rat, these derived polypeptides comprising a polypeptide as defined above, such as the polypeptides delimited by the amino-acids located in positions 201 to 459 of the sequences of rat or human RORβ represented on FIG. 3, said polypeptides being characterized in that at least one of the cysteine in position 454 or in position 458 of the amino-acid sequence of said nuclear receptor RORβ, as represented on FIG. 3, is deleted or substituted by another amino-acid, natural or not, such as alanine or serine.

[0017] The invention relates more particularly to polypeptides as defined above, characterized in that:

[0018] the N-terminal sequence delimited by the amino-acids in position 1 to 200 of the receptor, is deleted,

[0019] and the C-terminal sequence starting from the amino-acid in position 450 of the human or rat nuclear receptor RORβ represented on FIG. 3, or from the amino-acid located at a corresponding position in nuclear receptor ROR of other subtypes, such as RORα, and RORγ, as represented on FIG. 3, and/or of other mammals, and more preferably from the amino-acid in position 451, 452, or 453, is deleted.

[0020] The invention relates more particularly to polypeptides as defined above, characterized in that they correspond to the fragments of mammals ROR, and more particularly of rat, human, or murine RORβ, α, or γ, delimited in their N-terminal extremity by the amino acid located in one of the positions 201 to 209 of the ROR sequences represented on FIG. 3, and in their C-terminal extremity by the amino acid located in one of the positions 451 or 452, of the ROR sequences represented on FIG. 3.

[0021] The invention concerns more particularly polypeptides as defined above, chosen among:

[0022] the fragment delimited by the amino acids located in positions 209 to 452 of:

[0023] the sequence of the rat RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 2,

[0024] the sequence of the human RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 3,

[0025] the sequence of the human RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 4,

[0026] the sequence of the murine RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 5,

[0027] the sequence of the human RORα represented on FIG. 3, and corresponding to SEQ ID NO: 6,

[0028] the sequence of the murine RORα represented on FIG. 3, and corresponding to SEQ ID NO: 7,

[0029] the fragment delimited by the amino acids located in positions 208 to 452 of:

[0030] the sequence of the rat RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 8,

[0031] the sequence of the human RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 9,

[0032] the sequence of the human RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 10,

[0033] the sequence of the murine RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 11,

[0034] the sequence of the human RORα represented on FIG. 3, and corresponding to SEQ ID NO: 12,

[0035] the sequence of the murine RORα represented on FIG. 3, and corresponding to SEQ ID NO: 13,

[0036] the fragment delimited by the amino acids located in positions 208 to 451 of:

[0037] the sequence of the rat RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 14,

[0038] the sequence of the human RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 15,

[0039] the sequence of the human RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 16,

[0040] the sequence of the murine RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 17,

[0041] the sequence of the human RORα represented on FIG. 3, and corresponding to SEQ ID NO: 18,

[0042] the sequence of the murine RORα represented on FIG. 3, and corresponding to SEQ ID NO: 19,

[0043] the fragment delimited by the amino acids located in positions 209 to 451 of:

[0044] the sequence of the rat RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 20,

[0045] the sequence of the human RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 21,

[0046] the sequence of the human RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 22,

[0047] the sequence of the murine RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 23,

[0048] the sequence of the human RORα represented on FIG. 3, and corresponding to SEQ ID NO: 24,

[0049] the sequence of the murine RORα represented on FIG. 3, and corresponding to SEQ ID NO: 25,

[0050] the fragment delimited by the amino acids located in positions 201 to 451 of:

[0051] the sequence of the rat RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 26,

[0052] the sequence of the human RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 97,

[0053] the sequence of the human RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 28,

[0054] the sequence of the murine RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 29,

[0055] the sequence of the human RORα represented on FIG. 3, and corresponding to SEQ ID NO: 30,

[0056] the sequence of the murine RORα represented on FIG. 3, and corresponding to SEQ ID NO: 31,

[0057] the fragment delimited by the amino acids located in positions 201 to 452 of:

[0058] the sequence of the rat RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 32,

[0059] the sequence of the human RORβ represented on FIG. 3, and corresponding to SEQ ID NO: 33,

[0060] the sequence of the human RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 34,

[0061] the sequence of the murine RORγ represented on FIG. 3, and corresponding to SEQ ID NO: 35,

[0062] the sequence of the human RORα represented on FIG. 3, and corresponding to SEQ ID NO: 36,

[0063] the sequence of the murine RORα represented on FIG. 3, and corresponding to SEQ ID NO: 37.

[0064] Polypeptides as defined above according to the invention, are more particularly characterized by the following characteristics:

[0065] they have the properties of binding a ligand and of transactivation of the LBD of the receptor ROR,

[0066] they are soluble in aqueous solvants,

[0067] they are crystallisable in aqueous solvents, especially by the hanging drop vapour diffusion method, more particularly at approximately 4° C.,

[0068] or polypeptides or peptide sequences derived of those above mentioned, for example by suppression, addition or substitution of one or several amino acids, these polypeptides or peptide sequences having the characteristics above mentioned.

[0069] The invention also concerns molecular complexes comprising a polypeptide as defined above, said polypeptide being in association with:

[0070] a ROR-LBD ligand which is an agonist, such as stearic acid, or an antagonist of the ROR-LBD, such as retinoic acid,

[0071] and/or with a co-peptide having a sequence of approximately 15-20 amino-acids and comprising the co-activator motif LXXLL or a co-repressor motif (I/L)XX(V/I)I or LXX(H/I)IXXX(I/L) wherein X represents-any amino acid, natural or not, such as co-peptides chosen among fragments of co-activators of transcription, especially those of the p160 family, and more particularly among fragments of the co-activators SRC1, such as the fragment 686-700 of SRC1, or among fragments of co-repressors of transcription.

[0072] The invention also relates to nucleotide sequence coding for a polypeptide as defined above.

[0073] The invention also relates to nucleotide sequence as defined above, associated to elements necessary for the transcription of this sequence, particularly a promoter and a terminator of transcription.

[0074] The invention also concerns vector, particularly plasmid, comprising a nucleotide sequence as defined above.

[0075] The invention also relates to host cells, such as E.coli, transformed with a vector as defined above.

[0076] The invention also relates to a process for obtaining a polypeptide, or a molecular complex, as defined above, characterized in that it comprises:

[0077] a step of transforming host cells with a nucleotide sequence as defined above, using a vector as defined above,

[0078] a step of cultivating the transformed host cell as defined above thus obtained, in an appropriate culture medium,

[0079] and the recovery, and if necessary, the purification of the recombinant polypeptide or molecular complex obtained.

[0080] The invention also relates to a crystal comprising a polypeptide according, or a molecular complex, as defined above.

[0081] Advantageously, a crystal as defined above, is characterized in that it diffracts to at least 3 angstrom resolution and has a crystal stability within 5% of its unit cell dimensions.

[0082] Preferred crystal as defined above, is such that the ROR-LBD has the following unit cell dimensions in angstroms: a=52.302 Å, b=58.490 Å and c=106.036 Å, α=β=χ=90°, and an orthorhombic space group P212121.

[0083] The invention also relates to a crystal as defined above, such as obtained by carrying out a process mentioned above, and comprising a step of crystallisation in aqueous solvents of the polypeptides, or the molecular complexes, as defined above, especially at 4° C. by the hanging drop vapour diffusion method.

[0084] The invention also relates to the use of the polypeptides, or of the molecular complexes, or of the crystals, as defined above, for carrying out:

[0085] a process for the screening of a ROR-LBD ligand which is an agonist, or an antagonist of said receptor, or for the screening of ligands that perturb the structure of the receptor and having an effect on the recruitment of cofactors (co-activators and co-repressors) and hence on gene regulation,

[0086] or a process for the analysis of the tridimensional structure of the complexes formed with said polypeptides, molecular complexes or crystals and a particular compound.

[0087] The invention relates more particularly to the use mentioned above, for the screening of compounds acting as agonists or antagonists of ROR, said compounds being useful in the frame of the treatment of pathologies related to the central nervous system, the retinal organisation, the sensorial signal integration, the motricity, and sterility.

[0088] The invention also relates to a process for the screening of a ROR-LBD ligand which is an agonist, or an antagonist of said receptor, said process comprising the following steps:

[0089] contacting a polypeptide, or a molecular complex, or a crystal according, as defined above, advantageously linked to a solid support, with the particular compound susceptible to be a ROR-LBD ligand, preferably one of the said polypeptide, or molecular complex, or crystal, or tested ligand, being labelled, such as with a fluorescent, radioactive or enzymatic label,

[0090] detection of the possible association between the said polypeptide, or molecular complex, or crystal, and the tested ligand, by measuring the used label, especially after rinsing the support used in the preceding step, or by mass spectrometry under non denaturing conditions.

[0091] The invention also relates to a process for the analysis of the tridimensional structure of the complexes formed with a polypeptide, or a molecular complex, or a crystal, as defined above, and a particular compound susceptible to be a ROR-LBD ligand, said process comprising the following steps:

[0092] contacting the said polypeptide, or molecular complex, or crystal, with said particular compound,

[0093] crystallisation of the complex formed between the said polypeptide, or molecular complex, or crystal, and the tested ligand, especially with the vapour diffusion method, and tridimensional analysis of said complex, especially with the molecular replacement method,

[0094] or tridimensional analysis of said complex in soluble state, by using an appropriate method such as NMR.

[0095] The present invention provides crystals of an RORβ-LBD bound to a ligand and to a coactivator peptide, i. e. an RORβ-LBD/ligand/peptide complex. The ligand is stearic acid.

[0096] The crystal diffracts to 1.9 Å resolution. The crystal of RORβ-LBD preferably has at least 243 amino acid and preferably comprises amino acid sequence 208 to 451 of rat RORβ. The present invention also provides the structure coordinates of the RORβ-LBD/ligand/peptide complex. The complete coordinates are listed in Table A.

[0097] The complete coordinates of crystals of an RORβ-LBD bound to a ligand and to a coactivator peptide, i. e. an RORβ-LBD/ligand/peptide complex, wherein the ligand is retinoic acid are listed in Table B.

[0098] The present invention also provides a method for determining at least a portion of the three-dimensional structure of molecules or molecular complexes which contain at least some structurally similar features to the RORβ-LBD. It is preferred that these molecules or molecular complexes comprise at least a part of the ligand-binding site defined by structure coordinates of RORβ-LBD amino-acids Q228, Y229, L234, W259, Q261, C262, A263, Q265, I266, H268, A269, L299, V303, L304, R306, M307, R309, A310, V318, L319, F320, E321, M329, F330, L333, L338, I339,_A342, F343, V419, C420, H423, and Y446 according to Table A or a mutant or homologue thereof.

[0099] The present invention also provides a computer comprising a computer readable form to the coordinates contained in Table A.

[0100] The present invention further provides a binding site in RORβ-LBD for_an RORβ-LBD agonist or antagonist ligand as well as methods for designing or selecting agonists, antagonist and/or a selective RORβ receptor modulator (SRORM) of ROR using information about the crystal structures disclosed herein.

[0101] The present invention also provides a method in order to crystallize orphan receptors, which permits the determination of the ligand-binding pocket, important for the discovery of agonists and antagonists.

BRIEF DESCRIPTION OF THE DRAWING

[0102]
FIG. 1—Stearate

[0103]
FIG. 2—Nucleotide and polypeptide sequences of rat RORβ LBD.

[0104]
FIG. 3—Sequence of the rat RORβ LBD as cloned, with the secondary structural elements boxed (α helices) or drawn with an arrow (β strands). Sequences of human RORβ LBD, mouse RORα LBD, human RORα LBD, mouse RORγ LBD and human RORγ LBD are also given.

[0105] For comparison, the aligned sequence of human RARγ LBD, which was used in order to solve the crystallographic structure is given. Residues involved in stearate binding in the case of RORβ or in trans retinoic acid in the case of human RARγ binding are in bold. Residues within a 4 Å cut-off are surrounded by a cercle.

[0106]
FIG. 4—Ribbon style drawing of the RORβ LBD and the co-activator peptide. The ligand stearate is shown as a ball-and-stick figure

[0107]
FIG. 5—Difference (2Fo-Fc) electron density (1σ).

[0108]
FIG. 6: Detail of the hydrogen bond network formed with the ATRA carboxylate group.

[0109]
FIG. 7: Superposition of stearate and ATRA in the RORβ LBD pocket.

[0110]
FIG. 8: binding and transactivation assays for all-trans retinoic acid

DETAILED DESCRIPTION OF THE INVENTION

[0111] The first crystal structure of the RORβ ligand-binding domain (RORβ-LBD) has been determined to 1.9 Å resolution. Crystals of rat RORβ-LBD were grown from crystallizing solutions containing 0.1 M TrisHCl pH=8.0 and PEG 6000 15%. X-ray diffraction patterns from the crystals have the symmetry and systematic absences of the orthorhombic space group P212121 with unit cell dimensions a=52.302 Å b=58.490 Å and c=106.036 Å and one molecule per asymmetric unit (Mathews Volume=2,57 Å3Da−1). The structure was determined by the method of molecular replacement using the structure of the retinoic acid (RARγ-LBD) as the search model.

[0112] The complex of RORβ-LBD with sterarate and the co-activator peptide shows the mode of binding of the ligand to the orphan receptor in the agonist conformation.

[0113] The following abbreviations are used throughout the application:

[0114] A=Ala=Alanine

[0115] V=Val=Valine

[0116] L=Leu=Leucine

[0117] I=Ile=Isoleucine

[0118] P=Pro=Proline

[0119] F=Phe=Phenylalanine

[0120] W=Trp=Tryptophane

[0121] M=Met=Methionine

[0122] G=Gly=Glycine

[0123] S=Ser=Serine

[0124] T=Thr=Threonine

[0125] C=Cys=Cysteine

[0126] Y=Tyr=Tyrosine

[0127] N=Asn=Asparagine

[0128] Q=Gln=Glutamine

[0129] D=Asp=Aspartic acid

[0130] E=Glu=Glutamic acid

[0131] K=Lys=Lysine

[0132] R=Arg=Arginine

[0133] H=His=Histidine

[0134] “Atom type” refers to the element whose coordinates have been determined. Elements are defined by the first letter in the column.

[0135] “X, Y, Z” crystallographically define the atomic position determined for each atom.

[0136] “B” is a thermal factor that measures movement of the atom around its atomic center.

[0137] “Occ” is an occupancy factor that refers to the fraction of the molecules in which each atom occupies the position specified by the coordinates. A value of “1” indicates that each atom has the same conformation, i.e., the same position, in all molecules of the crystal.

[0138] Additional definitions are set forth in the specification where necessary.

[0139] The RORβ receptor described herein is intended to include any polypeptide which has the activity of the naturally occuring RORβ. The RORβ and RORβ-LBD contemplated herein includes all vertebrate and mammalian forms such as rat, mouse, pig, goat, horse, guinea pig, rabbit, monkey, orangutan and human. Such terms also include polypeptides that differ from naturally occuring forms of RORβ and RORβ-LBD by having amino acid deletions, substitutions, and additions, but which retain the activity of RORβ and RORβ-LBD, respectively. The crystal structure of the invention preferably contains at least 25%, more preferably at least 50%, more preferably at least 75%, more preferably at least 90%, more preferably at least 95%, more preferably at least 99%, and more preferably all of the coordinates listed in Table A. The crystal of the RORβ-LBD/RORβ-LBD-ligand/RORβ-LBD-ligand-peptide of the invention preferably has the following unit cell dimensions in angstroms: a=52.302 Å b=58.490 Å and c=106.036 Å and an orthorhombic space group P212121.

[0140] This includes both agonists or activators and antagonist or inhibitors of the RORβ-LBD.

[0141] The peptides referred to herein (e.g., RORβ, RORβ-LBD, and the like) may be produced by any well-known method, including synthetic method, such as solid phase, liquid phase and combination solid/liquid phase syntheses; recombinant DNA methods, including cDNA cloning, optionally combined with site directed mutagenesis; and/or purification of the natural products, optionally combined with enzymatic cleavage methods to produce fragments of naturally occuring proteins.

[0142] Advantageously, the crystallizable compositions provided by this invention are amenable to x-ray crystallography. Thus, this invention also provides the three-dimensional structure of the RORβ-LBD/RORβ-LBD ligand peptide complex, particularly the complex of rat RORβ-LBD with stearic acid.

[0143] The three-dimensional structure of the RORβ-LBD/ligand complex of this invention is defined by a set of structure coordinates as set forth in Table A. The term “structure coordinates” refers to Cartesian coordinates derived from mathematical equations related to the patterns obtained on diffraction of a monochromatic beam of X-rays by the atoms (scattering centers) of a RORβ/stearate/peptide complex in crystal form. The diffraction data are used to calculate an electron density map of the repeating unit of the crystal. The electron density maps are then used to establish the positions of the individual atoms of the complex.

[0144] Those of skill in the art will understand that a set of structure coordinates for a receptor or receptor/ligand, or receptor/ligand/peptide complex or a portion thereof, is a relative set of points that define a shape in three dimensions. Thus, it is possible that an entirely different set of coordinates could define a similar or identical shape. Moreover, slight variations in the individual coordinates will have little effect on overall shape.

[0145] The variations in coordinates discussed above may be generated because of mathematical manipulations of the structure coordinates. For example, the structure coordinates set forth in Table A could be manipulated by crystallographic permutations of the structure coordinates, fractionalization of the structure coordinates; integer additions or substractions to sets of the structure coordinates, inversion of the structure coordinates or any combination of the above.

[0146] Alternatively, modifications in the crystal structure due to mutations, additions, substitutions, and/or deletions of amino acids, or other changes in any of the components that make up the crystal could also account for variations in structure coordinates. If such variations are within an acceptable standard error as compared to the original coordinates, the resulting three-dimensional shape is considered to be the same.

[0147] Various computational analyses are therefore necessary to determine whether a molecule or molecular complex or a portion thereof is sufficiently similar to all or parts of the RORβ receptor/stearate described above as to be considered the same. Such analyses may be carried out in current software applications, such as the Molecular Similarity application of Quanta (Molecular Simulations Inc., San Diego, Calif.) version 4.1, and as described in the accompanying User's Guide.

[0148] The Molecular Similarity application permits comparisons between different structures, different conformations of the same structure, and different parts of the same structure. The procedure used in Molecular Similarity to compare structures is divided into four steps: 1) load the structures to be compared.; 2) define the atom equivalences in these structures; 3) perform a fitting operation; and 4) analyze the results.

[0149] Each structure is identified by a name. One structure is identified as the target (i.e., the fixed structure); all remaining structures are working structures (i.e., moving structures). Since atom equivalency within QUANTA is defined by user input, for the purpose of this invention we will define equivalent atoms as protein backbone atoms (N, Cα, C and O) for all conserved residues between the two structures being compared. We will also consider only rigid fitting operations.

[0150] When a rigid fitting method is used, the working structure is translated and rotated to obtain an optimum fit with the target structure. The fitting operation uses an algorithm that computes the optimum translation and rotation to be applied to the moving structure, such that the root mean square difference of the fit over the specified pairs of equivalent atom is an absolute minimum. This number, given in angstroms, is reported by QUANTA.

[0151] For the purpose of this invention, any molecule or molecular complex that has a root mean square deviation of conserved residue backbone atoms (N, Cα, C, O) of less than 1.5 Å when superimposed on the relevant backbone atoms described by structure coordinates listed in Table A are considered identical. More preferably, the root mean square deviation is less than 1 Å. In a preferred embodiment of the present invention, the molecule or molecular complex comprises at least a portion of the ligand binding site defined by structure coordinates of RORβ-LBD amino acids Q228, Y229, L234, W259, Q261, C262, A263, Q265, I266, H268, A269, L299, V303, L304, R306, M307, R309, A310, V318, L319, F320, E321, M329, F330, L333, L338, I339, A342, F343, V419, C420, H423, and Y446 according to Table A, or a mutant or homologue of said molecule or molecular complex. For purposes of the present invention, by “at least a portion of it” it is meant all or any parts of the ligand-binding site defined by these structure coordinates. More preferred are molecules or molecular complexes comprising all or any parts of the ligand-binding site defined by structure coordinates of RORβ-LBD amino acids Q228, Y229, L234, W259, Q261, C262, A263, Q265, I266, H268, A269, L299, V303, L304, R306, M307, R309, A310, V318, L319, F320, E321, M329, F330, L333, L338, I339, A342, F343, V419, C420, H423, and Y446 according to Table A, or a mutant or homologue of said molecule or molecular complex. By mutant or homologue of the molecule or molecular complex it is meant a molecule or molecular complex having a binding pocket that has a root mean square deviation from the backbone atoms of said RORβ-LBD amino acids of not more than 1.5 Angstroms.

[0152] The term “root mean square deviation” means the square root of the arithmetic mean of the squares of deviations from the mean. It is a way to express the deviation or variation from a trend or object. For purposes of this invention, the “root mean square deviation” defines the variation in the backbone of a protein or protein complex from the relevant portion of the backbone of the RORβ portion of the complex as defined by the structure coordinates described herein. Once the structure coordinates of a protein crystal have been determined they are useful in solving the structures of other crystals or in modelling by homology other proteins particularly the two isotypes RORα and γ.

[0153] Thus, in accordance with the present invention, the structure coordinates of a RORβ/stearate/peptide complex, and in particular a complex, and portions thereof is stored in a machine-readable storage medium. Such data may be used for a variety of purposes, such as drug discovery and x-ray crystallographic analysis or protein crystal.

[0154] Accordingly, in one embodiment of this invention is provided a machine-readable data storage medium comprising a data storage material encoded with the structure coordinates set forth in Table A.

[0155] For the first time, the present invention permits the use of structure-based or rational drug design techniques to design, select, and synthesize chemical entities, including inhibitory and stimulatory compounds that are capable of binding to RORβ-LBD, or any portion thereof.

[0156] One particularly useful drug design technique enabled by this invention is iterative drug design. Iterative drug design is a method for optimizing associations between a protein and a compound by determining and evaluating the three-dimensional structures of successive sets of protein/compound complexes.

[0157] Those of skill in the art will realize that association of natural ligands or substrates with the binding pockets of their corresponding receptors or enzymes in the basis of many biological mechanisms of action. The term “binding pocket” as used herein, refers to a region of a molecule or molecular complex, that, as a result of its shape, favorably associates with another chemical entity or compound. Similarly, many drugs exert their biological effects through association with the binding pockets of receptors and enzymes. Such associations may occur with all or any parts of the binding pockets. An understanding of such associations will help lead to the design of drugs having more favorable associations with their target receptor, and thus, improved biological effects. Therefore, this information is valuable in designing potential ligands or inhibitors of receptors, such as inhibitors of RORβ.

[0158] The term “associating with” refers to a condition of proximity between chemical entities or compounds or portions thereof. The association may be non-covalent—wherein the juxtaposition is energetically favored by hydrogen bonding or van der Waals or electrostatic interactions—or it may be covalent.

[0159] In iterative drug design, crystals of a series of protein/compound complexes are obtained and then the three-dimensional structures of each complex is solved. Such an approach provides insight into the association between the proteins and compounds of each complex. This is accomplished by selecting compounds with inhibitory activity, obtaining crystals of this new protein/compound complex, solving the three dimensional structure of the complex, and comparing the associations between the new protein/compound complex and previously solved protein/compound complexes. By observing how changes in the compound affected the protein/compound associations, these associations may be optimized.

[0160] In some cases, iterative drug design is carried out by forming successive protein-compound complexes and then crystallizing each new complex. Alternatively, a preformed protein crystal is soaked in the presence of an inhibitor, thereby forming a protein/compound complex and obviating the need to crystallize each individual protein/compound complex.

[0161] As used herein, the term “soaked” refers to a process in which the crystal is transferred to a solution containing the compound of interest.

[0162] The structure coordinates set forth in Table A can also be used to aid in obtaining structural information about another crystallized molecule or molecular complex. This may be achieved by any of a number of well-known techniques, including molecular replacement.

[0163] The structure coordinates set forth in Table A can also be used for determining at least a portion of the three-dimensional structure of molecules or molecular complexes which contain at least some structurally similar features to RORβ. In particular, structural information about another crystallized molecule or molecular complex may be obtained. This may be achieved by any of a number of well-known techniques, including molecular replacement.

[0164] Therefore, in another embodiment this invention provides a method of utilizing molecular replacement to obtain structural information about a crystallized molecule or molecular complex whose structure is unknown comprising the steps of:

[0165] a) generating an X-ray diffraction pattern from said crystallized molecule or molecular complex,

[0166] b) applying at least a portion of the structure coordinates set forth in Table A to the X-ray diffraction pattern to generate a three-dimensional electron density map of the molecule or molecular complex whose structure is unknown; and

[0167] c) using all or a portion of the structure coordinates set forth in Table A to generate homology models of RORβ-LBD or any other nuclear orphan or hormone receptor ligand-binding domain.

[0168] By using molecular replacement, all or part of the structure coordinates of the RORβ-LBD/RORβ-LBD-ligand/RORβ-LBD-ligand-peptide complex provided by this invention or molecular complex whose structure is unknown more quickly and efficiently than attempting to determine such information ab initio.

[0169] Molecular replacement provides an accurate estimation of the phases for an unknown structure. Phases are factors in equations used to solve crystal structures that cannot be determined directly. Obtaining accurate values for the phases, by methods other than molecular replacement, is a time-consuming process that involves iterative cycles of approximations and refinements and greatly hinders the solution of crystal structures. However, when the crystal structure of a protein containing at least a homologous portion has been solved, the phases from the known structure provide a satisfactory estimate of the phases for the unknown structure.

[0170] Thus, this method involves generating a preliminary model of a molecule or molecular complex whose structure coordinates are unknown, by orienting and positioning the relevant portion of the RORβ-LBD/RORβ-LBD ligand complex according to Table A within the unit cell of the crystal of the unknown molecule or molecular complex so as best to account for the observed X-ray diffraction pattern of the crystal of the molecule or molecular complex whose structure is unknown. Phases can then be calculated from this model and combined with the observed X-ray diffraction pattern amplitudes to generate an electron density map of the structure whose coordinates are unknown. This, in turn, can be subjected to any well-known model building and structure refinement techniques to provide a final, accurate structure of the unknown crystallized molecule or molecular complex [E. Lattman, “Use of the Rotation and Translation Functions”, in Meth. Enzymol., 115, pp55-77 (1985); M. G. Rossmann, ed., “The Molecular Replacement Method”, Int. Sci. Rev. Set., No 13, Gordon & Breach, New York (1972)].

[0171] The structure of any portion of any crystallized molecule or molecular complex that is sufficiently homologous to any portion of the RORβ-LBD/RORβ-LBD ligand complex can be solved by this method.

[0172] The structure coordinates are also particularly useful to solve the structure of crystals of RORβ-LBD/RORβ-LBD ligand or RORβ-LBD ligand peptide co-complexed with a variety of chemical entities. This approach enables the determination of the optimal sites for interaction between chemical entities, including interaction of candidate RORβ inhibitors with the complex. For example, high resolution X-ray diffraction data collected from crystals exposed to different types of solvent allows the determination of where each type of solvent molecule resides. Small molecules that bind tightly to theses sites can then be designed and synthesized and tested for their RORβ inhibition activity.

[0173] All of the complexes referred to above may be studied using well-known X-ray difraction techniques and may be refined versus 1.5-3 Å resolution X-ray data to an R-value of about 0.20 or less using computer software, such as X-PLOR [Yale University, 1992, distributed by Molecular Simulations, Inc.; see, e.g., Blundell & Johnson, supra; Meth. Enzymol., vol. 114 & 115, H. W. Wyckoff et al., eds., Academic Press (1985)]. This information may thus be used to optimize known RORβ agonists/antagonists, and more importantly, to design new RORβ agonists/antagonists.

[0174] Accordingly, the present invention is also directed to a binding site in RORβ-LBD agonist or antagonist ligand in which a portion of RORβ-LBD ligand is in van der Waals contact or hydrogen bonding contact with at least one of the following residues: Q228, Y229, L234, W259, Q261, C262, A263, Q265, I266, H268, A269, L299, V303, L304, R306, M307, R309, A310, V318, L319, F320, E321, M329, F330, L333, L338, I339, A342, F343, V419, C420, H423, and Y446 of RORβ-LBD. For purposes of this invention, by RORβ-LBD binding site it is also meant to include mutants or homologues thereof. In a preferred embodiment, the mutants or homologues have at least 25% identity, more preferably 50% identity, more preferably 75% identity, and most preferably 95% identity to residues Q228, Y229, L234, W259, Q261, C262, A263, Q265, I266, H268, A269, L299, V303, L304, R306, M307, R309, A310, V318, L319, F320, E321, M329, F330, L333, L338, I339, A342, F343, V419, C420, H423, and Y446 of RORβ-LBD binding sites.

[0175] The present invention is also directed to a machine readable data storage medium, comprising a data storage material encoded with machine readable data, wherein the data is defined by the structure coordinates of an RORβ-LBD/RORβ-LBD ligand according to Table A or a homologue of said complex, wherein said homologue comprises backbone atom that have a root mean square deviation from the backbone atoms of the complex of not more than 3.0 Å. Preferably, the machine readable data storage medium, according to the invention, is wherein said molecule or molecular complex is defined by the set of structure coordinates for RORβ-LBD/RORβ-LBD ligand according to Table A, or a homologue of said molecule or molecular complex, said homologue having a root mean square deviation from the backbone atoms of said aminoacids of not more than 2.0 Å. In a preferred embodiment the machine readable data storage medium comprises a data storage medium comprising a data storage material encoded with a first set of machine readable data comprising a Fourier transform of at least a portion of the structural coordinates for a RORβ-LBD/RORβ-LBD ligand/RORβ-LBD ligand peptide according to Table A; which, when combined with a second set of machine readable data comprising an X-ray diffraction-pattern of a molecule or molecular complex of unknown structure, using a machine programmed with instructions for using said first set of data and said second set of data, can determine at least a portion of the structure coordinates corresponding to the second set of machine readable data, said first set of data and said second set of data.

[0176] The present invention also provides for computational methods using three dimensional models of the RORβ receptor that are based on crystals of RORβ-LBD/RORβ-LBD ligand complex. Generally the computational method of designing an RORβ ligand determines which amino acid or amino acids of the RORβ-LBD interact with a chemical moiety (at least one) of the ligand using a three dimensional model of a crystallized protein comprising the RORβ-LBD with a bound ligand, and selecting a chemical modification (at least one) of the chemical moiety to produce a second chemical moiety with a structure that either decreases or increases an interaction between the interacting amino acid and the second chemical moiety compared to the interaction between the interacting amino acid and the corresponding chemical moiety on the natural hormone.

[0177] The computational methods of the present invention are for designing RORβ synthetic ligands using such crystal and three dimensional structural information to generate synthetic ligands that modulate the conformational changes of the RORβ LBD. These computational methods are particularly useful in designing an antagonist or partial agonist to the RORβ, wherein the antagonist or partial agonist has an extended moiety that prevents any one of a number of ligand-induced molecular events that alter the receptor's influence on the regulation of gene expression, such as preventing the normal coordination of the activation domain observed for a naturally occuring ligand or other ligands that mimic the naturally occuring ligand, such as an agonist. As described herein, synthetic ligands of the RORβ receptor will be useful in modulating RORβ activity in a variety of medical conditions.

[0178] RORβ is known to comprise various domains as follows:

[0179] 1) a variable amino-terminal domain;

[0180] 2) a highly conserved DNA-binding domain (DBD); and

[0181] 3) a less conserved carboxyl-terminal ligand-binding domain (LBD).

[0182] This modularity permits different domains of each protein to separately accomplish different functions, although the domains can influence each other. The separate function of a domain is usually preserved when a particular domain is isolated from the remainder of the protein. Using conventional protein chemistry techniques a modular domain can sometimes be separated from the parent protein. Using conventional molecular biology techniques each domain can usually be separately expressed with its original function intact or chimeraes of two different nuclear receptors can be constructed, wherein the chimerae retain the properties of the individual functional domains of the respective nuclear receptors from which the chimerae were generated.

[0183] Amino-Terminal Domain

[0184] The amino-terminal domain is the least conserved of the three domains. This domain is involved in transcriptional activation and in some cases its uniqueness may dictate selective receptor-DNA binding and activation of target genes by specific receptors isoforms. This domain can display synergistic and antagonistic interactions with the domains of the LBD. For example, studies with mutated and/or deleted receptors show positive cooperativity of the amino and carboxy terminal domains.

[0185] In some cases, deletion of either of these domains will abolish the receptor's transcriptional activation functions.

[0186] DNA-Binding Domain

[0187] The DBD is the most conserved domain. The DBD contains two perpendicularly oriented α-helices that extend from the base of the first and second zinc fingers. The two zinc fingers function in concert along with non-zinc finger residues to direct nuclear receptors to specific target sites on DNA and to align receptor homodimer to heterodimer interfaces. Various amino acids in DBD influence spacing between two half sites for receptor dimer binding.

[0188] Ligand-Binding Domain

[0189] The LBD is the second most highly conserved domain. Whereas integrity of several different LBD sub-domains is important for ligand binding, truncated molecules containing only the LBD retain normal ligand-binding activity. This domain also participates in other functions, including dimerization, nuclear translocation and transcriptional activation. Importantly, this domain binds the ligand and undergoes ligand-induced conformational changes as detailed herein.

[0190] As described herein, the LBD of RORβ can be expressed, crystallized, its three dimensional structure determined with a ligand bound (either using crystal data from the same receptor or a different receptor, or a combination thereof), and computational methods used to design ligands to its LBD, particularly ligands that contain an extension moiety that coordinates the activation domain of RORβ.

[0191] Once a computationaly designed ligand (CDL) is synthesized, it can be tested using assays to establish its activity as an agonist, partial agonist or antagonist, and affinity, as described herein. After such testing, the CDLs can be further refined by generating LBD crystals with a CDL bound to the LBD. The structure of the CDL can then be further refined using the chemical modification methods described herein for three dimensional models to improve the activity or affinity of the CDL and make a second generation CDLs with improved properties, such as that of a super agonist or antagonist.

[0192] Typically RORβ-LBD is purified to homogeneity for crystallisation. Purity of RORβ-LBD is measured with SDS-PAGE and mass spectrometry. The purified RORβ for crystallization should be at least 97.5% pure or 97.5% pure, preferably at least 99.0% pure or 99.0% pure, more preferably at least 99.5% pure or 99.5% pure.

[0193] Initially purification of the receptor can be obtained by conventional techniques, such as affinity chromatography and gel filtration chromatography.

[0194] To achieve higher purification for improved crystals of RORβ, it will be desirable to ligand shift purify the nuclear receptor using a column that separates the receptor according to charge, such as an ion exchange or hydrophobic interaction column, and then bind the eluted receptor with a ligand, especially an agonist. The ligand induces a change in the receptor's surface charge such that when rechromatographed on the same column, the receptor then elutes at the position of the liganded receptor and is removed by the original column run with the unliganded receptor. Usually saturating concentrations of ligand are used in the column and the protein can be preincubated with the ligand prior to passing it over the column.

[0195] Some developed methods involve engineering a “tag” such as with histidine placed on the end of the protein, such as on the amino terminus, and then using a cobalt chelation column for purification, Chaga, G., Biotech. Appl. Biochem. 29: 13811-13814 (1991) incorporated by reference.

[0196] To determine the three dimensional structure of a RORβ-LBD, it is desirable to co-crystallize the LBD with a corresponding LBD ligand.

[0197] Typically purified RORβ-LBD is equilibrated at a saturating concentration of ligand at a temperature that preserves the integrity of the protein. Ligand equilibration can be established between 2 and 37° C., although the receptor tends to be more stable in the 2-20° C. range.

[0198] However if the ligand is unknown it is possible to co-crystallize the RORβ-LBD with a fortuitous ligand coming from the heterologous expression system i.e. Escherichia coli and by adding concomitantly a co-activator peptide.

[0199] Preferably crystals are made with the hanging drop methods. Regulated temperature control is desirable to improve crystal stability and quality. Temperatures between 4 and 25° C. are generally used and it is often preferable to test crystallization over a range of temperatures. It is preferable to use crystallization temperatures from 18° C. to 25° C., more preferably 20 to 23° C., and most preferably 22° C.

[0200] Ligands that interact with RORβ can act as agonists, antagonists and partial agonists based on what ligand-induced conformational changes take place.

[0201] Agonists induce changes in receptors that place them in an active conformation that allows them to influence transcription, either positively or negatively. There may be several different ligand induced changes in the receptor's conformation.

[0202] Antagonists, bind to receptors, but fail to induce conformational changes that leads to the receptor's transcriptionally active form or physiologically relevant conformations. Binding of an antagonist can also block the binding and therefore the actions of an agonist.

[0203] Partial agonists bind to receptors and induce only part of the changes in the receptors that are induced by agonists. The differences can be qualitative or quantitative. Thus, a partial agonist may induce some of the conformation changes induced by agonists, but not others, or it may only induce certain changes to a limited extent.

[0204] As described herein, the unliganded receptor is in a configuration that is either inactive, has some activity or has repressor activity. Binding of agonist ligands induces conformational changes in the receptor such that the receptor becomes more active, either to stimulate or repress the expression of the genes. The receptors may also have non-genomic actions, some of the known types of changes and/or the sequences of these are listed herein.

[0205] Ligand binding by the receptor is a dynamic process, which regulates receptor function by inducing an altered conformation.

[0206] The three-dimensional structure of the liganded RORβ receptor will greatly aid in the development of new RORβ synthetic ligands. In addition, RORβ is overall well suited to modern methods including three dimensional structure elucidation and combinatorial chemistry such as those disclosed in EP 335 628, U.S. Pat. No. 5,463,564, which are incorporated herein by reference. Computer programs that use crystallographic data when practising the present invention will enable the rational design of ligand to RORβ.

[0207] Programs such as RASMOL can be used with the atomic coordinates from crystals generated by practicing the invention or used to practice the invention by generating three dimensional models and/or determining the structures involved in ligand binding. Computer program such as INSIGHT and GRASP allow further manipulation and the ability to introduce new structures. In addition, high throughput binding and bioactivity assays can be devised using purified recombinant protein and modern reporter gene transcription assays described herein and known in the art in order to refine the activity of a CDL.

[0208] Generally, the computational method of designing a RORβ synthetic ligand comprises two steps:

[0209] 1) determining which amino acid or amino acids of RORβ-LBD interacts with a first chemical moiety (at least one) of the ligand using a three dimensional model of a crystallized protein comprising an RORβ-LBD with a bound ligand; and

[0210] 2) selecting a chemical modifications (at least one) of the first chemical moiety to produce a second chemical moiety with a structure to either increase or decrease an interaction between the interacting amino acid and the second chemical moiety compared to the interaction between the interacting amino acid and the first chemical moiety.

[0211] Preferably the method is carried out wherein said three dimensional model is generated by comparing isomorphous ligand derivatives to produce improved phasing. Also preferred is wherein said selecting uses said first chemical moiety that interacts with at least one of the interacting amino acids_Q228, Y229, L234, W259, Q261, C262, A263, Q265, I266, H268, A269, L299, V303, L304, R306, M307, R309, A310, V318, L319, F320, E321, M329, F330, L333, L338, I339, A342, F343, V419, C420, H423 or Y446.

[0212] As shown herein, interacting amino acids form contacts with the ligand and the center of the atoms of the interacting amino acids are usually 2 to 4 angstroms away from the center of the atoms of the ligand. Generally these distances are determined by computer as discussed herein and in Mc Ree 1993, however distances can be determined manually once the three dimensional model is made. See also Renaud et al., Nature 378, 681-689 (1995) for stereochemical figures of three dimensional models.

[0213] More commonly, the atoms of the ligand and the atoms of interacting amino acids are 3 to 4 angstroms apart. The invention can be practiced by repeating step 1 and 2 to refine the fit of the ligand to the LBD and to determine a better ligand, such as an agonist. The three dimensional model of RORβ can be represented in two dimensions to determine which amino acids contact the ligand and to select a position on the ligand for chemical modification and changing the interaction with a particular amino acid compared to that before chemical modification. The chemical modification may be made using a computer, manually using a two dimensional representation of the three dimensional model or by chemically synthesizing the ligand. The ligand can also interact with distant amino acids after chemical modification of the ligand to create a new ligand. Distant amino acids are generally not in contact with the ligand before chemical modification. A chemical modification can change the structure of the ligand to make a new ligand that interacts with a distant amino acid usually at least 4.5 angstroms away from the ligand, preferably wherein said first chemical moiety is 6 to 12 angstroms away from a distant amino acid. Often distant amino acids will not line the surface of the binding activity for the ligand, they are too far away from the ligand to be part of a pocket or binding cavity. The interaction between a LBD amino acid and an atom of an LBD ligand can be made by any force or attraction described in nature. Usually the interaction between the atom of the amino acid and the ligand will be the result of a hydrogen bonding interaction, charge interaction, hydrophobic interaction, van der Waals interaction or dipole interaction. In the case of the hydrophobic interaction it is recognized that is not a per se interaction between the amino acid and ligand, but rather the usual result, in part, of the repulsion of water or other hydrophilic group from a hydrophobic surface. Reducing or enhancing the interaction of the LBD and a ligand can be measured by calculating or testing binding energies, computationally or using thermodynamic or kinetic methods as known in the art.

[0214] Chemical modifications will often enhance or reduce interactions of an atom of a LBD amino acid and an atom of an LBD ligand. Steric hindrance will be a common means of changing the interaction of the LBD cavity with the activation domain.

[0215] The present invention also provides methods for identifying compounds that modulates RORβ activity. Various methods or combination thereof can be used to identify these compounds. For example, test compounds can be modeled that fit spatially into the RORβ-LBD as defined by structure coordinates according to Table A, or using a three-dimensional structural model of RORβ-LBD, mutant RORβ-LBD, or RORβ-LBD homolog or portion thereof. Structure coordinates of the ligand binding site, in particular amino acids Q228, Y229, L234, W259, Q261, C262, A263, Q265, I266, H268, A269, L299, V303, L304, R306, M307, R309, A310, V318, L319, F320, E321, M329, F330, L333, L338, I339, A342, F343, V419, C420, H423, or Y446 can also be used to identify structural and chemical features. Identified structural or chemical features can then be employed to design or select compounds as potential RORβ modulators. By structural and chemical features it is meant to include, but is not limited to, van der Waals interactions, hydrogen bonding interactions, charge interaction, hydrophobic bonding interaction, charge interaction, hydrophobic interaction and dipole interaction. Alternatively, or in conjunction, the three-dimensional structural model or the ligand binding site can be employed to design or select compounds as potential RORβ modulators. Compounds identified as potential RORβ modulators can then be synthesized and screened in an assay characterized by binding of a test compound to the RORβ-LBD. Examples of assays useful in screening of potential ROR modulators include, but are not limited to screening in silico, in vitro assays and high throughput assays. Finally, these methods may also involve modifying or replacing one or more amino acids from RORβ-LBD such as Q228, Y229, L234, W259, Q261, C262, A263, Q265, I266, H268, A269, L299, V303, L304, R306, M307, R309, A310, V318, L319, F320, E321, M329, F330, L333, L338, I339, A342, F343, V419, C420, H423, or Y446 of RORβ-LBD according to Table A.

[0216] A preferred method of the invention can be described as a computational method of designing an ROR antagonist from an ROR receptor agonist comprising:

[0217] 1) determining a structure of a molecular recognition domain of said agonist using a three dimensional model of a crystallized protein comprising an RORLBD, and

[0218] 2) selecting at least one chemical modification of said agonist that provides a ligand structure that extends beyond a binding site for said agonist and in the direction of at least one protein domain important in RORβ biological function.

[0219] Another preferred method of the invention can be described as a computational method of designing a selective RORβ receptor modulator such as a ROR receptor super agonist or antagonist comprising:

[0220] 1) determining at least one interacting amino acid of an RORβ-LBD that interacts with at least one first chemical moiety of said ligand using a three dimensional model of a crystallized protein comprising RORβ-LBD with a bound ligand, and

[0221] 2) selecting at least one chemical modification of said first chemical moiety to produce a second chemical moiety with a structure to reduce or enhance an interaction between said interacting amino acid and said second chemical moiety compared to said interaction between said interacting amino acid and said first chemical moiety.

[0222] However, as will be understood by those of skill in the art upon this disclosure, other structure based design methods can be used. Various computational structure based design methods have been disclosed in the art.

[0223] For example, a number computer modeling systems are available in which the sequence of the RORβ-LBD and the RORβ-LBD structure (i.e., atomic coordinates of RORβ-LBD and/or the atomic coordinates of the ligand binding site, the bond and dihedral angles, and distances between atoms in the active site such as provided in Table A) can be input. This computer system then generates the structural details of the site in which a potential RORβ modulator binds so that complementary structural details of the potential modulators can be determined. Design in these modeling systems is generally based upon the compound being capable of physically and structurally associating with RORβ-LBD. In addition, the compound must be able to assume a conformation that allows it to associate with RORβ-LBD. Some modeling systems estimate the potential inhibitory or binding effect of a potential ROR modulator prior to actual synthesis and testing.

[0224] Methods for screening chemical entities or fragments for their ability to associate with RORβ-LBD are also well known. Often these methods begin by visual inspection of the active site on the computer screen. Selected fragments or chemical entities are then positioned with the RORβ-LBD. Docking is accomplished using software such as QUANTA and SYBYL, following by energy minimization and molecular dynamics with standard molecular mechanic forcefields such as CHARMM and AMBER. Examples of computer programs which assist in the selection of chemical fragment or chemical entities useful in the present invention include, but are not limited to, GRID (Goodford, P. J. J. Med. Chem. 1985 28: 849-857), AUTODOCK (Goodsell, D. S. and Olsen, A. J. Proteins, Structure, Functions, and Genetics 1990 8: 195-202), and DOCK (Kunts et al. J. Mol. Biol. 1982 161:269-288).

[0225] Upon selection of preferred chemical entities or fragments, their relationship to each other and RORβ-LBD can be visualized and then assembled into a single potential modulator. Programs useful in assembing the individual chemical entities include, but are not limited to CAVEAT (Bartlett et al. Molecular Recognition in Chemical and Biological Problems Special Publication, Royal Chem. Soc. 78, 00. 182-196 (1989) and 3D Database systems (Martin, Y. C. J. Med. Chem. 1992 35:2145-2154).

[0226] Alternatively, compounds may be designed de novo using either an empty active site or optionaly including some portion of a known inhibitor. Methods of this type of design include, but are not limited to LUDI (Bohm H-J, J. Comp. Aid. Molec. Design 1992 6:61-78) and LeapFrog (Tripos Associates, St. Louis Mo.).

[0227] The present invention is also directed to a RORβ-LBD selective RORβ modulator (SRORM), in particular an agonist or antagonist, identified by a computational process of the invention.

[0228] The present invention is further directed to a method for treating a ROR related disease comprising administering an effective amount of an antagonist identified by a computational process of the invention.

[0229] The present invention is also direct to a method for treating a ROR related disease comprising administering an effective amount of an agonist identified by a computational process of the invention.

[0230] Compounds identified as agonists, antagonists or SRORMs by the methods disclosed herein which are active when given orally can be formulated as liquids for example syrups, suspensions or emulsions, tablets, capsules and lozenges. A liquid composition will generally consist of a suspension or solution of the compound in a suitable liquid carrier(s), for example ethanol, glycerin, sorbitol, non-aqueous solvent such as polyethlene glycol, oils or water, with a suspending agent, preservative, surfactant, wetting agent, flavoring or coloring agent.

[0231] Alternatively, a liquid formulation can be prepared from a reconstitutable powder. For example a powder containing active compound, suspending agent, sucrose and a sweetener can be reconstituted with water to form a suspension; a syrup can be prepared from a powder containing active ingredient, sucrose and a sweetener. A composition in the form of a tablet can be prepared from a powder containing active ingredient, sucrose and a sweetener. A composition in the form of a tablet can be prepared using any suitable pharmaceutical carrier(s) routinely used for preparing solid compositions. Examples of such carriers include magnesium stearate, starch, lactose, sucrose, microcrystalline cellulose, binders, for example polyvinylpyrrolidone. The tablet can also be provided with a color film coating, or color included as part of the carrier(s). In addition, active compound can be formulated in a controlled release dosage form as a tablet comprising a hydrophilic or hydrophobic matrix. A composition in the form of a capsule can be prepared using routine encapsulation procedures, for example by incorporation of active compound and excipients into a hard gelatin capsule. Alternatively, a semi-solid matrix of active compound and high molecular weight polyethylene glycol can be prepared and filled into a hard gelatin capsule; or a solution of active compound in polyethylene glycol or a suspension in edible oil, for example liquid paraffin or fractionated coconut oil can be prepared and filled into a soft gelatin capsule. Compounds identified by the processes described herein which are active when given parenterally can be formulated for intramuscular or intravenous administration. A typical composition for intra-muscular administration will consist of a suspension or solution of active ingredient in an oil, for example arachis oil or sesame oil. A typical composition for intravenous administration will consist of a sterile isotonic aqueous solution containing, for example active ingredient, dextrose, sodium chloride, a co-solvent, for example polyethylene glycol and, optionally, a chelating agent, for example, sodium metabisulphite.

[0232] Alternatively, the solution can be freeze dried and then reconstituted with a suitable solvent just prior to administration. Identified compounds which are active on rectal administration can be formulated as suppositories. A typical suppository formulation will generally consist of active ingredient with a binding and/or lubricating agent such as a gelatin or cocoa butter or other low melting vegetable or synthetic wax or fat. Identified compounds which are active on topical administration can be formulated as transdermal compositions. Such compositions include, for example, a backing, active compound reservoir, a control membrane, liner and contact adhesive. The typical daily dose of a varies according to individual needs, the condition to be treated and with the route of administration. Suitable doses are in the general range of 0.001 to 10 mg/kg bodyweight of the recipient per day.

[0233] The following examples are to illustrate the invention, but should not be interpreted as a limitation thereon.

EXAMPLES

Cloning, Expression and Purification of the RORβ Ligand-Binding Domain

[0234] A cDNA for expression of the ligand-binding domain of the rat RORβ-LBD (RORβ-LBD) was constructed using the pet15b vector (Novagen) to include an N-terminal polyhistidine tag and a thrombin cleavage site. E. coli BL21 (DE3) cells were grown in LBM at 37° C. to an OD 0.6 and induced with 0.8 mM IPTG. The incubation was maintained at 16° C. overnight. Cells were harvested and stored at −20° C. A total of 6-9 mg of recombinant RORβ-LBD was isolated from a 6 gram cell pellet following sonication and chromatography on a cobalt-chelate resin. Polyhistidine-tagged RORβ-LBD of approximately 90% purity eluted in a gradient of 0 to 1M imidazole. Gel filtration was performed with a Superdex S-200 Hiload 16:60 from Pharmacia. Polyhistidine-tagged rRORβ-LBD of more than 95% purity and homogeneity as checked by SDS-PAGE was concentrated to 5.8 mg/ml in 20 mM TrisHCl pH=8.5, 5 mMDTT, 2 mM Chaps and 100 mM NaCl.

[0235] Crystallization

[0236] The RORβ-LBD stearate complex was crystallized at 22° C. by vapor diffusion in the hanging-drop mode. In the crystallisation trials, the protein was used without further purification and co-crystallized with a 3-molar excess of SRC-1686-700(RHKILHRLLQEGSPS) NR-interacting peptide co-activator sequence. Addition of the peptide was crucial to obtain crystals. In the initial trial to obtain crystallization conditions, a sparse matrix crystallization screen was done with a home screen. For each crystallization trial, a 4 μl drop was prepared by mixing 2 μl of purified protein (5.8 mg/ml) with an equal volume of reservoir solution. The reservoir contained 500 μl of the precipitating solution. A crystal measuring 110×60×30 mm at 22° C. in PEG 6000 15% and 100 mM Tris HCl at pH=8.0 grew within about 2 weeks. This crystal was used in a first data collection run (as described below).

[0237] Data Collection and Reduction

[0238] The crystals were cryoprotected by equilibration in 15% PEG 6000 at pH 8.0 containing 15% glycerol and then flash frozen in liquid ethane at liquid nitrogen temperature. X-ray diffraction data were collected at liquid nitrogen temperature from a single frozen crystal at the ID14-3 beamline at the ESRF Grenoble, France. Crystals diffracted Xrays to a resolution limit of 1.9 Å. All data were integrated and scaled using DENZO and SCALEPACK (Otwinowski and Minor, 1997). The data set between 30 and 3.4 Å shows a completeness of 88.9% resolution with an Rsym (I) of 2.5. The completeness on high resolution (between 3.4 and 1.9) was 99.8% with an Rsym (I) of 3.3. The unit cell parameters were a=52.302 Å b=58.490 Å and c=106.036 Å, a=b=c=90°. The crystal was composed by one monomer per asymetric unit, has a solvent content of 52%, and one molecule per asymmetric unit (Mathews Volume=2.57 Å3 Da−1) The estimated B factor by Wilson plot is 29. Inspection of systematic absences along each axis indicated that the space group was orthorhombic P212121.

1TABLE 1Data Collection and ProcessingSourceGrenoble ID14-3No of crytals1Wavelength0.93100 ÅFrames331ΔΦ1°Crystal to plate distance260 mmTime/frame5 sec(low res); 20 sec (high res)Number of Observations28846Data Reduction ProgramHKLUnique reflections26336Reflections Used26331Resolution30.0-1.9Completeness100Multiplicity1Mosaicity0.5aRsym3.6% (15%)Space groupP212121a52.302 Åb58.490 Åc106.036 ÅWilson B-value28.78 Å2

[0239] In the data collection, the last shell values are presented between parentheses.

[0240] Structure Determination (Molecular Replacement)

[0241] The structure of the complex was solved by molecular replacement using the program AmoRe (Navaza, 1994) and the RARγ holo-LBD (Protein Data Bank accession code, 21bd) as a search model. The top solution had a correlation coefficient of 27.8 (next highest solution 26.2) and an R factor of 52.7 after AMoRe rigid-body refinement. A solution could also be found with RAR anta as a search model according to the following values: correlation coefficient of 21.4 (next highest solution 19.8) and an R factor of 55.9.

2TABLE 2Molecular Replacement Statisticsholo-RARγSearch Model:(PDB file 2LBD)Program usedAMoReResolution Range15-3.0 ÅNumber of Reflections4338Number of Atoms2011RF Correlation (first solution)18.8TF Correlation (first solution)24.3TF R-factor (first solution)57.0Rigid Body Correlation26.0Rigid Body R-factor56.7

[0242] Structure Refinement

[0243] The automated model building Arp/wARP (Perrakis A. et al., 1999) combined with iterative structure refinement was used and permit us to obtain 3 chains constructed which correspond to 243 residues and a connectivity index of 0.98. The calculated electron density maps 3Fo-2Fc delivered Rcryst=0.2703 and a Rfree=0.2644.

[0244] A partial model of the monomer was build using the graphic program O (Jones et al., 1991) and subjected to alternating rounds of rigid body refinement with X-PLOR (Brünger, 1996) and manual building. The final steps, using cycles of positional refinement, manual rebuilding, the torsion slow-cool procedure from the program X-PLOR, and individual isotropic B factor refinement delivered Rcryst=0.2238 and a Rfree=0.2494. The final model refined at 1.9 Å, comprises 244 residues, one ligand, a peptide of 10 amino-acid residues, and 146 water molecules. According to Procheck (Laskowski et al., 1993) 93.2% of all residues in the model are in the most favoured main chain torsion angles Ramachandran regions, 5.9% in additional allowed regions, 0.4% in generously allowed regions and 0.4% are in disallowed regions. These last percentages corresponds to two residues (D403 and E404) situated in the loop 9-10, which did not present a well defined density.

3TABLE 3Final Refinement ParametersResolution Range30.0-1.9Reflections26331R-factor22.4%R-free24.9%# residues201-452 (207)# atoms1977RMS deviationsbond lengths0.008bond angles1.282Average B-factorsProtein29.5 Å2Stearate47.9 Å2Water39.8 Å2

[0245] Description of the Molecule

[0246] The structure of RORβ-LBD is complete from residues 208 through 451.

[0247] Analysis of the structure with program Procheck showed only minor exceptions to the allowed geometry. In the structure, the first seven residues of the chain (201-207) are not seen in the electron density map and are probably disordered. This leaves only one residue before the initial residue of the first α-helix (H1) in the wild-type structure. On the C-terminal end, only the last residue (452) is not seen in the electron density map. The loop between helices H9 and H10 (residues N399 and E405) is not well defined.

[0248] Folding and Packing

[0249] As expected, the RORβ-LBD has the same overall three-dimensional structure as those of the other nuclear hormone receptor LBDs. The molecule is folded into a “helical sandwich” consisting of 10 α-helices. There are two small pieces of beta strand, forming a short beta sheet located in the core of the molecule between helices 5 and 6 near the ligand binding site. Helix 12 is folded toward the ligand binding domain core. Its last turn comes in close contact to H4, H11 and the co-activator peptide. An interaction surface comprising residues from the H3-H4 region and H12 allows the co-activator peptide to bind.

[0250] The following sequence of the peptide is seen in the crystal structure: HKILHRLLQE. The LXXLL motif also called the NR-box is included in an amphipathic α-helix interacting with a hydrophobic cleft on the LBD surface. In particularly, the side-chains of Leu 693 and Leu 694 are part of an hydrophobic cluster composed also by Val 274 (H3), Ile 292 (H4), and Leu 295 (H4).

[0251] The γ carboxylate of E448 (H12) forms hydrogen bonds with the backbone amides of Leu 697 and Leu 698, residues of N-terminal turn of the peptide helix. This N-capping interaction was already described (Nolte & al., 1998, Shiau et al., 1998). This highly conserved glutamate residue is known to be important for transactivation. Another hydrogen bond requires Gln 288 (H4) OE2 with NE2 of His 695. The side chain of Glu 700 forms a water-mediated hydrogen bond to the carbonyl of residue Arg 696.

[0252] Binding of Stearate

[0253] The volume of the ligand binding pocket is 758 Å3, which is close to that of VDR (660 Å3) (Rochel et al., 2000). A fortuitous ligand, stearic acid, was found in the ligand binding pocket, which was previously characterized by mass spectrometry. Thus, it appears that E. coli-endogeneous stearic acid was co-purified and co-crystallised with the heterologously expressed RORβ LBD. The fatty acid (FA) is buried in a predominantly hydrophobic pocket formed by residues located in H3 (Gln 265, Ile 266, Ala269), H5 (Leu 300, Val303, Leu97), loop H5-H6 (Phe 113), H6 (Phe 320), and H7 (Leu131, Val338). Most of these residues make van der Waals contact with the aliphatic chain of the FA (FIG. 3a). The cavity contains also 11 ordered water molecules. One oxygen atom of the carboxylate group forms hydrogen bond with NE2 of Gln265. This residue varies among RORα and β. The other oxygen atom of the carboxylate group forms hydrogen bond with two ordered water molecules. These two molecules are part of a hydrogen bond network, which connects the carboxylate to other conserved residues among RORα and β of the LBP namely Gln228 and Arg306. Stearate adopts a U-shaped conformation upon binding.

4TABLE 4Stearate contacts (3.5 Å)Hydrogen bondsO2Gln 265 Nε22.79 ÅO1Wat 9442.54 Å OVal 3033.11 ÅPossible Close ContactsO1Ala 269 Cβ3.31 ÅO2Gln 265 Cγ3.33 ÅO2Gln 265 Cδ3.41 ÅO2Wat 9463.06 ÅC3Wat 9443.43 ÅC3Wat 9463.21 ÅC4Wat 9463.30 ÅC10Phe 123 CE13.43 ÅC11Leu 131 CD23.45 Å

[0254] Crystallization and Structure Determination of the RORβ LBD/ATRA (All-trans Retinoic Acid) Complex

[0255] As mentioned above, the RORβ LBD construct where the two C-terminal solvent-exposed cysteines have been removed by truncation of a 7-residue C-terminal segment has proved a valuable tool to get other crystal structures of the RORβ LBD in complex with other ligands. This is illustrated below with the description of the crystallization and the structure determination of the RORβ LBD/ATRA (all-trans retinoic acid) complex. This new structure reveals another mode of binding for the ligand and suggests that natural and synthetic retinoids are candidate ligands for RORβ. This family of compounds may thus be tested for binding to the RORβ LBD, for instance by mass spectrometry, and the crystallization may be tried in the positive cases. From the obtained structures, high-affinity ligands can be designed, synthetized, and tested in vivo, in vitro, as well as for crystallization. Even without the crystal structure of other complexes, filtering for ligand screening and/or design of better ligands can be achieved through docking studies in computo.

[0256] Crystallization of the RORβ LBD/ATRA Complex

[0257] The RORβ LBD/ATRA complex was crystallized by vapor diffusion in the hanging-drop mode. The protein (the RORβ LBD containing stearic acid, purified as previously) was co-crystallised with an excess ATRA and an excess SRC-1 (residues 686-700) under similar conditions as for the RORβ LBD/STE (stearic acid) complex. A 4 μl drop was prepared by mixing 2 μl of purified protein (5.8 mg/ml) with an equal volume of reservoir solution. The reservoir (500 μl) contained 18% PEG 6000 and 100 mM Tris HCl pH=8.0. A crystal measuring 300×160×100 μm grew within 2 weeks at 22° C.

[0258] Data Collection

[0259] The crystals were cryoprotected with a film of viscous paraffin oil and then flash frozen in liquid ethane at liquid nitrogen temperature. X-ray diffraction data were collected at liquid nitrogen temperature from a single frozen crystal at the BM14-CRG beamline at the ESRF Grenoble, France. Crystals diffracted X-rays to a resolution limit of 2.1 Å. All data were integrated and scaled using DENZO and SCALEPACK (Table 5). The data set between 20.0 and 2.1 Å shows a completeness of 100% with an Rsym (I) of 4.5%. The completeness in the highest resolution shell (2.17-2.10 Å) was 100% with an Rsym (I) of 17.5%. The unit cell parameters were a=52.199 Å, b=58.125 Å, and c=106.039 Å, a=b=c=90°. The crystal contains one monomer per asymetric unit and a solvent content of 52%. The estimated B factor by Wilson plot is 32. Inspection of systematic absences along each axis indicated that the space group was P212121.

[0260] Structure Determination and Refinement

[0261] The structure of the complex was solved by molecular replacement using the RORβ LBD/STE complex as a starting model. The all-trans retinoic acid was built using Quanta (MSI). The final model (Rcryst=0.2180 and Rfree=0.2549), refined at 2.1 Å (Table 5), comprises 244 residues from the RORβ LBD, 10 residues from the peptide, one ligand, and 139 water molecules. According to Procheck, 91.2% of all residues in the model are in the most favoured main chain torsion angles Ramachandran regions, 5.9% in additional allowed regions, 2.1% in generously allowed regions and 0.0% in disallowed regions.

[0262] Binding of ATRA (All-Trans Retinoic Acid)

[0263] The protein-ligand contacts within 3.5 Å are listed in Table 6. The present structure reveals the binding site for the carboxylate group of ATRA, which is hydrogen-bonded to Arg 306 and Arg 309 through a water molecule in each case (FIG. 6). The binding mode is different from that of stearate (FIG. 7), which is hydrogen-bonded to Gln 265 directly and to Gln 228 through a water molecule. On the other hand, stearate makes more Van der Waals contacts with pocket residues thanks to its flexible chain which assumes a U shape probably in order to maximize the number of such contacts. ATRA is more rigid, allowing less Van der Waals contacts. Thus, there seems to be a delicate balance between Van der Waals contacts and hydrogen bonds ligand binding to the RORβ LBD.

5TABLE 5Data collection and refinement statistics.SourceESRF BM14Wavelength0.976205 ÅUnique reflections19431Resolution range20.0-2.1aCompleteness100% (100%)Multiplicity6.6Mosaicity0.75°aRsym4.5% (17.5%)Space groupP212121a52.199 Åb58.125 Åc106.039 ÅResolution Range20.0-2.1Reflections17679R-factor21.8%R-free25.5%# visible residues244 (residues 208-451)# atoms2219RMS deviationsbond lengths0.007bond angles1.129Average B-factorsProtein and peptide33.6 Å2All-trans retinoic acid40.3 Å2Water43.2 Å2Wilson B-factor31.9 Å2aThe last shell values are presented between parentheses.

[0264]

6

TABLE 6

RORβ LBD/ATRA (all-trans retinoic acid) contacts within 3.5 Å

Hydrogen bonds

O1
N Gln 228
2.97 Å

O1
Wat 802
2.72 Å

O2
Wat 825
2.59 Å

NH1
Arg 306
2.92 Å

NH1
Arg 309
2.84 Å

Vander Waals contacts

O1
Arg 306 Cδ
3.50 Å

O2
Tyr 229 N
3.42 Å

O2
Gln 228 N
3.42 Å

C15
Gln 228 N
3.48 Å

C15
Wat 825
3.39 Å

C18
Cys 262 Cβ
3.42 Å

C18
Cys 262 Sγ
3.44 Å

C19
Leu 319 O
3.34 Å

C20
Wat 825
3.22 Å

[0265] Cell Culture and Transient Transfection Experiments.

[0266] HT22 were cultured in in Dulbecco's modified Eagle's medium (DMEM). The Medium was supplemented with 5% delipidated fetal calf serum, penicillin, streptomycin and glutamine. Transient transfection assays were carried out in 24-well plates (0.5 105 cells per well) N-[1-(2,3-dioleoyloxy)propyl]-N,N,N-trimethylammoniummethylsulfate (DOTAP) lipofection (Roche Molecular Biochemicals) according to the manufacturer's protocol. Luciferase activity was assayed as recommended by the manufacturer (Promega) in a Microplate Luminometer (EG & G Berthold). Relative light units were normalized according to (Muller et al., 2002) and protein concentration was determined using the Bradford dye assay (Bio-Rad). All experiments were repeated at least five times.

[0267] Ligands. Purchased ligands include the following: all-trans-[20-methyl-3H]-retinoic acid (65 Ci/mmol) (NEN); all-trans-retinoic acid (Sigma)

[0268] Recombinant plasmids. Reporter plasmids. G5E1BTataLuc

[0269] Expression vectors. CMX-Gal, CMX-Gal-RORβ201-459, pGEX-RORβ201-459 described in (Greiner et al., 1996)

[0270] Ligand binding assays. Scintillation proximity assay were performed with purified bacterial expressed RORβ-LBD (stehlin et al 2001) (250 ng per well) and all-trans-[20-methyl-3H]-retinoic acid (60 Ci/mMol, NEN) in 96-well NiNTA-flash-plates (NEN) in a total volume of 100 μl. Binding buffer: 40 mM HEPES pH 7.6, 40 mM KCl, 0.2% CHAPS, 0.1 mg/ml BSA. Binding was carried out for 1 hour at 4° C. in 100 μl binding buffer. Radioligand was diluted in binding buffer to a final concentration of 5 nM. Unlabelled competing ligands were serially diluted in binding buffer and added at final concentrations ranging from 1 nM to 10 μM. Plates were shaken at 25° C. for 2 hours. Then the radioactivity was measured with a Packard Topcount at 2 min per well. All concentrations were assayed in triplicate and the results were averaged. Values from wells void of competitor represented 100% binding. Saturation-binding experiments used the ligand concentrations indicated in the figure. Nonspecific binding was determined by including unlablled retinoic acid at 10−4 M and subtracted from total binding. Nonlinear regression analysis for the competition curves, saturation binding and Scratchard analysis to determine the Kd were performed using GRAPHPAD PRISM.

[0271] Greiner, E. F., Kirfel, J., Greschik, H., Dorflinger, U., Becker, P., Mercep, A., and Schule, R. (1996). Functional analysis of retinoid Z receptor beta, a brain-specific nuclear orphan receptor. Proc Natl Acad Sci U S A 93, 10105-10110.

[0272] Muller, J. M., Metzger, E., Greschik, H., Bosserhoff, A. K., Mercep, L., Buettner, R., and Schule, R. (2002). The transcriptional coactivator FHL2 transmits Rho signals from the cell membrane into the nucleus. Embo J 21, 736-748.

7TABLE ACrystallographic Coordinates of RORbetaLBD/stearic acid/SRC1 peptide complexATOM1CBTHR20814.051−0.80226.8381.0036.55ATOM2OG1THR20815.478−0.89826.8241.0035.48ATOM3CG2THR20813.533−0.59925.4041.0036.96ATOM4CTHR20814.7801.39327.7901.0035.14ATOM5OTHR20815.2341.88426.7571.0033.86ATOM6NTHR20812.3020.90127.3321.0033.90ATOM7CATHR20813.6310.36627.7471.0034.84ATOM8NMET20915.2611.69728.9971.0035.20ATOM9CAMET20916.3582.64729.1691.0034.91ATOM10CBMET20916.7172.77030.6581.0034.61ATOM11CGMET20917.4824.05031.0321.0035.43ATOM12SDMET20916.6095.60130.5891.0035.84ATOM13CEMET20915.5585.83032.0221.0033.07ATOM14CMET20917.5982.23528.3461.0034.50ATOM15OMET20918.3133.10027.8131.0034.32ATOM16NSER21017.8460.93028.2251.0032.92ATOM17CASER21018.9990.45627.4611.0033.75ATOM18CBSER21019.181−1.06427.6041.0034.40ATOM19OGSER21018.057−1.78427.1071.0037.86ATOM20CSER21018.8860.82125.9831.0032.54ATOM21OSER21019.8881.14525.3451.0032.59ATOM22NGLU21117.6840.74625.4221.0031.57ATOM23CAGLU21117.5251.12124.0201.0030.40ATOM24CBGLU21116.1250.78223.4841.0030.37ATOM25CGGLU21115.8131.50722.1601.0032.71ATOM26CDGLU21114.4951.09721.5111.0034.29ATOM27OE1GLU21113.5630.69022.2331.0034.92ATOM28OE2GLU21114.3841.20520.2671.0034.73ATOM29CGLU21117.7522.62523.8831.0028.59ATOM30OGLU21118.3513.08022.9131.0027.98ATOM31NILE21217.2643.39624.8481.0027.40ATOM32CAILE21217.4244.84524.7811.0027.79ATOM33CBILE21216.7645.57125.9781.0026.35ATOM34CG2ILE21217.0107.06925.8601.0027.12ATOM35CG1ILE21215.2575.27626.0291.0026.58ATOM36CD1ILE21214.5035.64324.7701.0024.95ATOM37CILE21218.8955.22624.7571.0027.70ATOM38OILE21219.3026.12424.0211.0026.95ATOM39NASP21319.6914.53025.5631.0029.11ATOM40CAASP21321.1224.80025.6531.0029.22ATOM41CBASP21321.6994.04526.8531.0032.21ATOM42CGASP21323.0834.51727.2331.0034.57ATOM43OD1ASP21323.2555.72127.5291.0036.05ATOM44OD2ASP21324.0043.67427.2481.0037.52ATOM45CASP21321.8734.43024.3651.0028.75ATOM46OASP21322.8045.13723.9541.0027.10ATOM47NARG21421.4753.32923.7321.0028.19ATOM48CAARG21422.1082.90822.4801.0029.03ATOM49CBARG21421.5971.53522.0471.0032.44ATOM50CGARG21421.8490.41723.0501.0038.05ATOM51CDARG21421.039−0.81022.6671.0041.57ATOM52NEARG21420.958−1.77723.7591.0046.23ATOM53CZARG21420.771−3.08223.5821.0049.23ATOM54NH1ARG21420.644−3.57722.3461.0050.85ATOM55NH2ARG21420.720−3.89424.6321.0050.33ATOM56CARG21421.7853.92821.3831.0027.33ATOM57OARG21422.6244.23620.5431.0026.60ATOM58NILE21520.5594.44621.3911.0026.45ATOM59CAILE21520.1505.43220.3951.0024.84ATOM60CBILE21518.6295.69920.4721.0026.20ATOM61CG2ILE21518.2807.04319.8211.0025.14ATOM62CG1ILE21517.8814.55419.7811.0025.45ATOM63CD1ILE21516.4224.45620.1761.0025.36ATOM64CILE21520.9296.72320.6291.0024.62ATOM65OILE21521.4267.33819.6861.0023.32ATOM66NALA21621.0507.11621.8931.0024.39ATOM67CAALA21621.7828.32322.2421.0025.02ATOM68CBALA21621.6778.58923.7401.0024.99ATOM69CALA21623.2498.23221.8291.0025.36ATOM70OALA21623.779.15121.1931.0025.93ATOM71NGLN21723.9227.13722.1771.0025.23ATOM72CAGLN21725.3326.99921.8191.0026.24ATOM73CBGLN21725.9175.70522.3971.0029.19ATOM74CGGLN21726.0905.73423.9171.0035.04ATOM75CDGLN21727.0104.63024.4201.0038.21ATOM76OE1GLN21726.7143.44324.2781.0040.35ATOM77NE2GLN21728.1405.02225.0061.0041.77ATOM78CGLN21725.5567.04120.3051.0025.19ATOM79OGLN21726.5187.65119.8231.0024.32ATOM80NASN21824.6596.39219.5681.0023.86ATOM81CAASN21824.7256.34118.1131.0023.77ATOM82CBASN21823.5805.47217.5911.0023.56ATOM83CGASN21823.5545.38116.0841.0024.49ATOM84OD1ASN21822.4925.46115.4801.0024.92ATOM85ND2ASN21824.7235.19415.4661.0026.45ATOM86CASN21824.6327.74617.5081.0023.84ATOM87OASN21825.4308.12216.6421.0023.34ATOM88NILE21923.6548.51817.9671.0023.13ATOM89CAILE21923.4649.87217.4621.0022.12ATOM90CBILE21922.11610.44817.9481.0020.95ATOM91CG2ILE21922.03311.92717.6301.0018.97ATOM92CG1ILE21920.9759.65317.3001.0020.42ATOM93CD1ILE21919.6029.90417.8781.0021.20ATOM94CILE21924.61510.78417.8741.0022.86ATOM95OILE21925.13211.55217.0631.0021.51ATOM96NILE22025.02010.69319.1321.0022.66ATOM97CAILE22026.12811.50319.6161.0024.02ATOM98CBILE22026.41811.19921.0981.0023.77ATOM99CG2ILE22027.80111.71221.4791.0025.51ATOM100CG1ILE22025.32311.82421.9701.0024.25ATOM101CD1ILE22025.37111.40223.4421.0025.63ATOM102CILE22027.37911.21718.7831.0024.51ATOM103OILE22028.07012.13318.3381.0024.01ATOM104NLYS22127.6559.93718.5631.0025.74ATOM105CALYS22128.8269.53817.7961.0026.09ATOM106CBLYS22128.9878.01717.8451.0027.05ATOM107CGLYS22130.0697.44716.9401.0030.22ATOM108CDLYS22130.2185.94817.2111.0033.17ATOM109CELYS22130.9985.23316.1121.0035.08ATOM110NZLYS22132.3505.81415.9481.0037.04ATOM111CLYS22128.72410.02716.3521.0026.19ATOM112OLYS22129.71010.50415.7831.0026.37ATOM113NSER22227.5389.93215.7651.0024.31ATOM114CASER22227.36510.38814.3891.0024.58ATOM115CBSER22225.94710.10513.8941.0025.00ATOM116OGSER22225.81810.53912.5441.0027.88ATOM117CSER22227.65411.88214.2781.0023.15ATOM118OSER22228.31212.33213.3401.0020.13ATOM119NHIS22327.16012.64015.2541.0022.79ATOM120CAHIS22327.36914.08115.2921.0023.51ATOM121CBHIS22326.69414.67216.5301.0022.71ATOM122CGHIS22327.07116.09516.8031.0022.35ATOM123CD2HIS22327.94816.62717.6861.0023.97ATOM124ND1HIS22326.53117.15816.1141.0023.67ATOM125CE1HIS22327.05516.28416.5611.0022.61ATOM126NE2HIS22327.91817.99017.5161.0024.30ATOM127CHIS22328.86014.40815.3341.0024.83ATOM128OHIS22329.34815.23314.5701.0023.29ATOM129NLEU22429.58113.75816.2391.0026.00ATOM130CALEU22431.00514.01216.3781.0027.42ATOM131CBLEU22431.56413.24117.5791.0028.17ATOM132CGLEU22431.06513.76218.9361.0029.44ATOM133CD1LEU22431.63012.90120.0621.0030.81ATOM134CD2LEU22431.48215.22619.1181.0031.36ATOM135CLEU22431.79113.68615.1161.0027.94ATOM136OLEU22432.77714.35814.8231.0028.46ATOM137NGLU22531.35212.67614.3661.0026.53ATOM138CAGLU22532.04212.28913.1381.0028.08ATOM139CBGLU22531.89710.78512.8671.0029.02ATOM140CGGLU22531.9949.88114.0831.0032.55ATOM141CDGLU22531.9148.41013.7141.0034.16ATOM142OE1GLU22531.0938.04612.8221.0035.71ATOM143OE2GLU22532.6667.61514.3221.0033.88ATOM144CGLU22531.54013.02811.8971.0026.89ATOM145OGLU22532.10512.86210.8201.0027.36ATOM146NTHR22630.49913.84512.0321.0026.42ATOM147CATHR22629.95914.54010.8601.0025.86ATOM148CBTHR22628.57413.97210.4861.0024.69ATOM149OG1THR22627.67014.16511.5791.0021.37ATOM150CG2THR22628.68412.47810.1621.0025.22ATOM151CTHR22629.85016.06710.8901.0026.84ATOM152OTHR22629.01616.64510.1961.0025.61ATOM153NCYS22730.67016.71911.6981.0027.47ATOM154CACYS22730.67718.17711.7331.0029.95ATOM155CBCYS22730.72516.69413.1601.0030.26ATOM156SGCYS22729.12918.66613.9641.0031.37ATOM157CCYS22731.92718.61410.9931.0031.15ATOM158OCYS22732.94917.92611.0441.0032.10ATOM159NGLN22831.85619.73710.2911.0032.99ATOM160CAGLN22833.02820.2179.5591.0034.05ATOM161CBGLN22832.70021.4728.7461.0034.74ATOM162CGGLN22833.97522.0878.1661.0036.23ATOM163CDGLN22833.73223.0517.0401.0036.08ATOM164OE1GLN22834.59123.2166.1721.0037.80ATOM165NE2GLN22832.57923.7107.0491.0035.92ATOM166CGLN22834.16320.54310.5271.0034.44ATOM167OGLN22835.34520.27610.2541.0035.97ATOM168NTYR22933.79421.13411.6561.0033.42ATOM169CATYR22934.76221.50812.6641.0034.12ATOM170CBTYR22934.80423.02512.8141.0034.64ATOM171CGTYR22935.25223.75311.5781.0035.84ATOM172CD1TYR22936.53023.55811.0521.0037.22ATOM173CE1TYR22936.96024.2789.9251.0037.82ATOM174CD2TYR22934.41224.66710.9531.0036.84ATOM175CE2TYR22934.82325.3809.8411.0037.23ATOM176CZTYR22936.09325.1919.3331.0038.42ATOM177OHTYR22936.49625.9578.2601.0040.27ATOM178CTYR22934.42020.89514.0041.0034.39ATOM179OTYR22933.29221.04514.4891.0033.47ATOM180NTHR23035.38520.20214.6011.0035.45ATOM181CATHR23035.15119.62215.9131.0037.95ATOM182CBTHR23036.30118.69716.3731.0038.23ATOM183OG1THR23037.50219.46316.5181.0040.39ATOM184CG2THR23036.52217.59315.3701.0039.49ATOM185CTHR23035.07420.80716.8511.0038.40ATOM186OTHR23035.46621.92716.4881.0037.62ATOM187NMET23134.55520.56718.0491.0040.09ATOM188CAMET23134.42121.61419.0551.0042.13ATOM189CBMET23133.81221.03120.3191.0042.86ATOM190CGMET23132.37921.36820.4931.0044.14ATOM191SDMET23132.21422.97921.2001.0048.47ATOM192CEMET23131.47723.89919.8131.0044.81ATOM193CMET23135.76122.23919.3921.0042.66ATOM194OMET23135.83323.41319.7541.0042.23ATOM195NGLU23236.81721.43519.2871.0044.27ATOM196CAGLU23238.17621.90019.5641.0046.03ATOM197CBGLU23239.15020.71819.5891.0048.16ATOM198CGGLU23239.07519.84720.8341.0052.20ATOM199CDGLU23239.97818.62620.7451.0054.53ATOM200OE1GLU23241.21118.80720.5811.0055.69ATOM201OE2GLU23239.45217.48320.8311.0055.83ATOM202CGLU23238.62922.89318.4841.0045.35ATOM203OGLU23239.13723.97118.7851.0045.45ATOM204NGLU23338.44922.50617.2271.0044.58ATOM205CAGLU23338.83723.34116.0991.0043.02ATOM206CBGLU23338.53022.62514.7801.0043.47ATOM207CGGLU23339.47721.48614.4141.0043.69ATOM208CDGLU23339.05320.79213.1341.0044.50ATOM209OE1GLU23337.93720.22813.1131.0042.94ATOM210OE2GLU23339.82620.81912.1441.0045.82ATOM211CGLU23338.13024.69316.1281.0042.63ATOM212OGLU23338.66425.68915.6291.0041.56ATOM213NLEU23436.92724.71616.7021.0041.55ATOM214CALEU23436.13025.92916.8001.0041.68ATOM215CBLEU23434.66225.56917.0811.0038.99ATOM216CGLEU23433.59525.74515.9841.0037.42ATOM217CD1LEU23434.20225.81114.5981.0036.02ATOM218CD2LEU23432.59824.60216.0681.0035.04ATOM219CLEU23436.65926.88417.8741.0043.02ATOM220OLEU23436.68928.09717.6651.0042.82ATOM221NHIS23537.06326.34719.0241.0044.76ATOM222CAHIS23537.60927.18320.1001.0046.16ATOM223CBHIS23537.99726.30421.3031.0047.16ATOM224CGHIS23536.82325.82622.1021.0047.88ATOM225CD2HIS23535.62426.40522.3631.0048.26ATOM226ND1HIS23536.81624.61522.7651.0048.61ATOM227CE1HIS23535.66424.46523.3981.0048.18ATOM228NE2HIS23534.92225.53623.1691.0048.08ATOM229CHIS23538.83327.94319.5801.0046.16ATOM230OHIS23539.09329.08619.9721.0046.99ATOM231NGLN23639.57027.30418.6761.0046.28ATOM232CAGLN23640.76327.88818.0781.0046.35ATOM233CBGLN23641.70926.76917.6471.0048.10ATOM234CGGLN23642.31426.01318.8191.0050.88ATOM235CDGLN23643.06624.77618.3781.0053.03ATOM236OE1GLN23642.48323.84617.7991.0054.30ATOM237NE2GLN23644.36824.75018.6511.0053.30ATOM238CGLN23640.46928.80416.8821.0045.38ATOM239OGLN23641.35829.51016.4011.0045.98ATOM240NLEU23739.23128.79316.3961.0043.26ATOM241CALEU23738.86429.65015.2761.0041.13ATOM242CBLEU23738.03228.87714.2491.0040.63ATOM243CGLEU23738.73327.91813.2911.0040.27ATOM244CD1LEU23737.70027.27212.3791.0039.92ATOM245CD2LEU23739.77728.67412.4851.0040.45ATOM246CLEU23738.08130.87815.7271.0039.51ATOM247OLEU23738.08631.90315.0471.0038.80ATOM248NALA23837.42730.77816.8801.0039.51ATOM249CAALA23836.61831.87117.4061.0038.91ATOM250CBALA23835.90831.42318.6941.0039.73ATOM251CALA23837.40833.15217.6561.0038.89ATOM252OALA23836.83234.23917.7161.0038.65ATOM253NTRP23938.72533.04117.7941.0039.18ATOM254CATRP23939.52434.23918.0221.0039.10ATOM255CBTRP23940.77133.91218.8441.0039.97ATOM256CGTRP23940.43933.57520.2651.0041.05ATOM257CD2TRP23940.32934.50221.3571.0041.89ATOM258CE2TRP23939.92533.76422.4961.0042.28ATOM259CE3TRP23940.5235.88921.4811.0042.04ATOM260CD1TRP23940.11132.34520.7681.0041.20ATOM261NE1TRP23939.80032.45122.1131.0041.62ATOM262CZ2TRP23939.71834.36923.7491.0042.42ATOM263CZ3TRP23940.31836.49522.7341.0041.71ATOM264CH2TRP23939.91735.73223.8461.0041.59ATOM265CTRP23939.90434.91716.7151.0038.66ATOM266OTRP23940.31536.08116.7081.0039.17ATOM267NGLN24039.75034.19115.6131.0037.88ATOM268CAGLN24040.05234.71514.2811.0038.38ATOM269CBGLN24040.40233.56913.3251.0039.13ATOM270CGGLN24041.81533.00913.4481.0043.03ATOM271CDGLN24042.86533.99912.9621.0045.47ATOM272OE1GLN24042.69734.64011.9131.0046.02ATOM273NE2GLN24043.96234.12113.7121.0045.97ATOM274CGLN24038.84135.47313.7261.0038.04ATOM275OGLN24037.75034.90013.5901.0036.35ATOM276NTHR24139.02936.75213.4061.0037.28ATOM277CATHR24137.93837.55412.8651.0037.13ATOM278CBTHR24137.41738.59613.9011.0038.89ATOM279OG1THR24138.43639.56514.1861.0040.81ATOM280CG2THR24137.02837.90715.2081.0039.48ATOM281CTHR24138.34738.27911.5801.0036.22ATOM282OTHR24139.48538.75811.4511.0036.33ATOM283NHIS24237.43038.32410.6131.0034.05ATOM284CAHIS24237.69539.0129.3541.0031.44ATOM285CBHIS24236.47238.9748.4361.0029.25ATOM286CGHIS24236.14937.6157.9041.0027.92ATOM287CD2HIS24236.7136.8876.9151.0026.55ATOM288ND1HIS24235.11136.8538.3931.0027.30ATOM289CE1HIS24235.05535.7157.7271.0026.17ATOM290NE2HIS24236.02035.7106.8261.0027.22ATOM291CHIS24238.02040.4659.6681.0030.68ATOM292OHIS24237.35841.09610.4901.0030.78ATOM293NTHR24339.03840.9919.0041.0031.03ATOM294CATHR24339.46042.3729.1991.0030.79ATOM295CBTHR24340.82242.6128.5431.0030.73ATOM296OG1THR24340.71742.3837.1261.0031.15ATOM297CG2THR24341.86441.6699.1401.0029.69ATOM298CTHR24338.47043.3638.5951.0031.03ATOM299OTHR24337.53442.9707.9011.0029.40ATOM300NTYR24438.68444.6488.8681.0031.19ATOM301CATYR24437.83445.7028.3241.0031.95ATOM302CBTYR24438.29747.0956.8021.0033.18ATOM303CGTYR24437.82947.45710.2041.0033.91ATOM304CD1TYR24438.71947.48411.2891.0035.00ATOM305CE1TYR24438.26847.78412.5991.0035.72ATOM306CD2TYR24436.48647.73610.4501.0035.64ATOM307CE2TYR24436.02548.03211.7401.0035.81ATOM308CZTYR24436.91548.05412.8091.0036.54ATOM309OHTYR24436.44048.35014.0721.0036.95ATOM310CTYR24437.89445.6416.8051.0031.62ATOM311OTYR24436.87945.8426.1231.0031.91ATOM312NGLU24539.08545.3636.2801.0030.27ATOM313CAGLU24539.28145.2714.6411.0030.86ATOM314CBGLU24540.76445.0704.5021.0032.11ATOM315CGGLU24541.66446.2744.7731.0034.64ATOM316CDGLU24541.99946.4776.2481.0036.73ATOM317OE1GLU24542.57047.5466.5731.0037.44ATOM318OE2GLU24541.71045.5787.0801.0036.51ATOM319CGLU24538.47644.1054.2831.0029.31ATOM320OGLU24537.72244.2623.3251.0028.06ATOM321NGLU24638.63242.9394.9041.0028.59ATOM322CAGLU24637.92141.7404.4581.0028.73ATOM323CBGLU24638.36040.5395.2981.0028.89ATOM324CGGLU24639.84140.2305.1061.0033.43ATOM325CDGLU24640.37739.1926.0651.0034.90ATOM326OE1GLU24640.00839.2137.2591.0036.44ATOM327OE2GLU24641.19638.3635.6251.0037.65ATOM328CGLU24636.40741.9414.5151.0026.90ATOM329OGLU24635.69041.5393.6041.0026.66ATOM330NILE24735.92142.5805.5751.0027.96ATOM331CAILE24734.48842.8385.7021.0026.28ATOM332CBILE24734.15543.5397.0481.0026.69ATOM333CG2ILE24732.72944.0627.0311.0025.56ATOM334CG1ILE24734.36042.5708.2221.0025.46ATOM335CD1ILE24733.50041.3186.1481.0026.47ATOM336CILE24734.04343.7414.5461.0027.42ATOM337OILE24732.97743.5443.9541.0025.31ATOM338NLYS24834.87644.7234.2141.0027.71ATOM339CALYS24834.53845.6383.1351.0028.31ATOM340CBLYS24835.54746.7863.0591.0031.00ATOM341CGLYS24834.91248.0722.5561.0036.20ATOM342CDLYS24834.26148.8623.7081.0037.72ATOM343CELYS24833.50747.9654.6911.0039.77ATOM344NZLYS24832.92248.6835.8611.0040.50ATOM345CLYS24834.48244.9141.6021.0027.15ATOM346OLYS24833.61845.1910.9721.0025.35ATOM347NALA24935.40443.9761.6121.0027.48ATOM348CAALA24935.46243.1970.3801.0027.44ATOM349CBALA24936.63942.2350.4231.0028.05ATOM350CALA24934.15142.4270.2131.0027.33ATOM351OALA24933.57642.386−0.8821.0026.70ATOM352NTYR25033.68141.8201.3031.0026.77ATOM353CATYR25032.42841.0721.2721.0026.29ATOM354CBTYR25032.13140.4212.6281.0026.30ATOM355CGTYR25032.86939.1292.8811.0026.73ATOM356CD1TYR25032.74938.0512.0081.0026.93ATOM357CE1TYR25033.41636.8542.2521.0027.90ATOM358CD2TYR25033.67436.9614.0071.0027.33ATOM359CE2TYR25034.34237.7884.2621.0027.78ATOM360CZTYR25034.21036.7313.3851.0027.25ATOM361OHTYR25034.87835.5553.6501.0028.52ATOM362CTYR25031.27641.9970.9321.0025.31ATOM363OTYR25030.35241.6120.2301.0024.79ATOM364NGLN25131.32443.2131.4561.0026.05ATOM365CAGLN25130.26144.1691.1981.0027.36ATOM366CBGLN25130.31145.3092.2081.0028.26ATOM367CGGLN25130.14644.8603.6441.0029.79ATOM368CDGLN25130.11446.0244.5971.0032.00ATOM369OE1GLN25130.90846.9634.4651.0033.43ATOM370NE2GLN25129.20845.9725.5771.0030.11ATOM371CGLN25130.33344.739−0.2071.0028.15ATOM372OGLN25129.34845.278−0.7141.0028.35ATOM373NSER25231.49844.629−0.8351.0028.46ATOM374CASER25231.67045.138−2.1951.0029.58ATOM375CBSER25233.11545.586−2.4081.0029.66ATOM376OGSER25233.39946.707−1.5871.0033.07ATOM377CSER25231.28744.087−3.2251.0030.02ATOM378OSER25231.31944.333−4.4321.0030.26ATOM379NLYS25330.91742.908−2.7421.0029.52ATOM380CALYS25330.51241.827−3.6301.0030.07ATOM381CBLYS25330.42140.509−2.8541.0030.99ATOM382CGLYS25331.75939.923−2.4571.0033.63ATOM383CDLYS25332.60939.683−3.6971.0035.38ATOM384CELYS25333.91838.993−3.3521.0038.01ATOM385NZLYS25333.69037.648−2.7611.0036.66ATOM386CLYS25329.15642.120−4.2501.0029.23ATOM387OLYS25328.33342.815−3.6631.0029.23ATOM388NSER25428.92241.596−5.4461.0029.17ATOM389CASER25427.63141.786−6.0801.0029.19ATOM390CBSER25427.66741.371−7.5451.0029.22ATOM391OGSER25427.81639.968−7.6401.0025.88ATOM392CSER25426.71040.830−5.3411.0029.60ATOM393OSER25427.17139.862−4.7391.0029.62ATOM394NARG25525.41641.097−5.4041.0028.75ATOM395CAARG25524.43040.257−4.7491.0029.78ATOM396CBARG25523.03440.853−4.9691.0031.17ATOM397CGARG25521.94140.222−4.1391.0034.14ATOM398CDARG25520.77341.191−3.9651.0037.49ATOM399NEARG25519.50040.485−3.8681.0040.31ATOM400CZARG25519.10039.578−4.7551.0041.60ATOM401NH1ARG25519.89039.287−5.7821.0044.13ATOM402NH2ARG25517.92438.971−4.6311.0039.96ATOM403CARG25524.50838.809−5.2551.0027.97ATOM404OARG25524.37637.867−4.4731.0027.13ATOM405NGLU25624.74838.628−6.5491.0027.81ATOM406CAGLU25624.85437.284−7.1151.0028.27ATOM407CBGLU25624.87637.331−8.6471.0029.71ATOM408CGGLU25624.02838.425−9.2431.0034.67ATOM409CDGLU25624.70139.784−9.1491.0034.34ATOM410OE1GLU25625.74639.971−9.8081.0037.48ATOM411OE2GLU25624.19340.652−8.4171.0034.93ATOM412CGLU25626.12136.577−6.6391.0027.13ATOM413OGLU25626.10635.379−6.3791.0026.34ATOM414NALA25727.22137.322−6.5431.0026.59ATOM415CAALA25728.49736.747−6.1081.0024.46ATOM416CBALA25729.59337.789−6.1901.0023.06ATOM417CALA25728.40636.210−4.6851.0023.27ATOM418OALA25728.82835.084−4.4131.0022.83ATOM419NLEU25827.85537.015−3.7801.0022.28ATOM420CALEU25827.74336.602−2.3861.0022.36ATOM421CBLEU25827.38237.788−1.4801.0021.42ATOM422CGLEU25827.62337.5160.0121.0021.16ATOM423CD1LEU25829.10437.3350.2641.0022.80ATOM424CD2LEU25827.09838.6560.8571.0022.10ATOM425CLEU25826.71235.487−2.2531.0022.29ATOM426OLEU25826.92134.537−1.4981.0021.82ATOM427NTRP25925.60835.580−2.9901.0021.90ATOM428CATRP25924.61734.514−2.9211.0023.48ATOM429CBTRP25923.40534.801−3.8231.0024.84ATOM430CGTRP25922.26035.370−3.0521.0028.57ATOM431CD2TRP25921.32534.637−2.2591.0030.31ATOM432CE2TRP25920.50935.580−1.5941.0031.88ATOM433CE3TRP25921.10133.269−2.0391.0031.88ATOM434CD1TRP25921.97436.692−2.8531.0029.73ATOM435NE1TRP25920.92636.826−1.9771.0031.45ATOM436CZ2TRP25919.48435.202−0.7211.0033.37ATOM437CZ3TRP25920.08432.893−1.1711.0032.58ATOM438CH2TRP25919.28833.858−0.5201.0033.41ATOM439CTRP25925.27933.203−3.3281.0023.16ATOM440OTRP25925.06632.176−2.6951.0023.39ATOM441NGLN26026.09433.238−4.3781.0024.68ATOM442CAGLN26026.79332.037−4.8241.0024.94ATOM443CBGLN26027.66632.352−6.0461.0028.06ATOM444CGGLN26028.45131.142−6.5681.0034.11ATOM445CDGLN26029.96831.291−6.4671.0038.33ATOM446OE1GLN26030.52431.565−5.3901.0039.00ATOM447NE2GLN26030.65031.084−7.5941.0040.25ATOM448CGLN26027.67131.473−3.6951.0024.10ATOM449OGLN26027.67130.269−3.4351.0023.36ATOM450NGLN26128.42932.342−3.0371.0022.77ATOM451CAGLN26129.30231.926−1.9401.0023.59ATOM452CBGLN26130.08933.124−1.3951.0025.53ATOM453CGGLN26131.16533.672−2.3211.0031.43ATOM454CDGLN26131.84734.924−1.7541.0035.45ATOM455OE1GLN26131.61636.053−2.2261.0038.71ATOM456NE2GLN26132.67834.732−0.7331.0033.46ATOM457CGLN26128.50831.295−0.7961.0022.79ATOM458OGLN26128.89330.254−0.2551.0021.63ATOM459NCYS26227.40431.940−0.4251.0021.36ATOM460CACYS26226.55831.4370.6511.0021.18ATOM461CBCYS26225.48332.4531.0031.0020.56ATOM462SGCYS26226.14933.8861.8301.0023.42ATOM463CCYS26225.90730.1100.2871.0020.19ATOM464OCYS26225.80029.2161.1281.0020.82ATOM465NALA26325.47529.977−0.9621.0019.51ATOM466CAALA26324.85528.731−1.3911.0020.19ATOM467CBALA26324.32328.875−2.7901.0019.19ATOM468CALA26325.87127.582−1.3191.0020.32ATOM469OALA26325.53026.455−0.9461.0020.47ATOM470NILE26427.12027.869−1.6661.0019.64ATOM471CAILE26428.16326.844−1.6131.0020.56ATOM472CBILE26429.47927.352−2.2331.0021.64ATOM473CG2ILE26430.59926.336−2.0031.0024.40ATOM474CG1ILE26429.27627.584−3.7331.0022.79ATOM475CD1ILE26430.50628.182−4.4531.0023.68ATOM476CILE26428.41126.426−0.1691.0019.92ATOM477OILE26428.49025.2350.1421.0020.57ATOM478NGLN26528.51827.4080.7201.0020.33ATOM479CAGLN26528.74927.1082.1221.0020.30ATOM480CBGLN26528.96128.3922.9191.0022.53ATOM481CGGLN26529.34528.1284.3491.0027.06ATOM482CDGLN26530.39127.0244.4801.0030.59ATOM483OE1GLN26531.47027.0863.8661.0031.46ATOM484NE2GLN26530.07526.0035.2861.0031.02ATOM485CGLN26527.58426.3132.7221.0019.48ATOM486OGLN26527.80025.3353.4351.0018.61ATOM487NILE26626.35726.7342.4271.0018.19ATOM488CAILE26625.16726.0492.9331.0019.33ATOM489CBILE26623.87726.7752.4941.0019.84ATOM490CG2ILE26622.65225.9252.8131.0017.56ATOM491CG1ILE26623.79728.1343.1791.0020.35ATOM492CD1ILE26622.64328.9872.6931.0021.92ATOM493CILE26625.13724.6192.4061.0019.49ATOM494OILE26624.86023.6813.1511.0019.71ATOM495NTHR26725.42724.4521.1201.0019.07ATOM496CATHR26725.42623.1170.5291.0020.39ATOM497CBTHR26725.73223.173−0.9731.0019.62ATOM498OG1THR26724.72723.949−1.6241.0018.77ATOM499CG2THR26725.74721.767−1.5771.0019.77ATOM500CTHR26726.47622.2391.2041.0019.70ATOM501OTHR26726.24021.0631.4841.0019.00ATOM502NHIS26827.64222.8231.4491.0018.99ATOM503CAHIS26828.73422.1132.0981.0019.17ATOM504CBHIS26829.92623.0632.2481.0020.12ATOM505CGHIS26831.16722.4092.7641.0022.30ATOM506CD2HIS26832.05222.8033.7071.0024.34ATOM507ND1HIS26831.63421.2072.2791.0024.49ATOM508CE1HIS26832.75220.8872.9031.0023.24ATOM509NE2HIS26833.02921.8383.7751.0023.14ATOM510CHIS26828.23721.6163.4621.0019.37ATOM511OHIS26828.41520.4493.8111.0019.15ATOM512NALA26927.58722.5014.2151.0017.47ATOM513CAALA26927.05022.1395.5251.0018.95ATOM514CBALA26926.52223.3806.2371.0018.60ATOM515CALA26925.93821.0905.4061.0018.49ATOM516OALA26925.83820.1816.2291.0019.32ATOM517NILE27025.10421.2214.3771.0017.85ATOM518CAILE27024.01720.2774.1651.0017.94ATOM519CBILE27023.11320.7352.9991.0017.72ATOM520CG2ILE27022.23819.5692.5021.0015.68ATOM521CG1ILE27022.25621.9143.4761.0017.69ATOM522CD1ILE27021.44222.5932.3811.0019.17ATOM523CILE27024.57118.8833.8891.0019.48ATOM524OILE27024.04917.8814.3771.0017.18ATOM525NGLN27125.64418.8153.1141.0019.72ATOM526CAGLN27126.22917.5192.8261.0020.49ATOM527CBGLN27127.37617.6871.8271.0021.65ATOM528CGGLN27126.83218.0470.4391.0022.49ATOM529CDGLN27127.89518.166−0.6461.0023.92ATOM530OE1GLN27127.58818.037−1.8311.0026.25ATOM531NE2GLN27129.12918.429−0.2521.0023.47ATOM532CGLN27126.66316.8044.1181.0020.60ATOM533OGLN27126.51615.5864.2361.0020.59ATOM534NTYR27227.15917.5525.0981.0020.89ATOM535CATYR27227.54716.9406.3681.0021.15ATOM536CBTYR27228.32917.9337.2311.0023.11ATOM537CGTYR27229.80118.0016.8711.0026.45ATOM538CD1TYR27230.63716.8987.0651.0029.06ATOM539CE1TYR27231.98916.9376.7021.0031.21ATOM540CD2TYR27230.35119.1536.3061.0028.01ATOM541CE2TYR27231.70519.2035.9381.0030.00ATOM542CZTYR27232.51318.0916.1401.0031.38ATOM543OHTYR27233.84618.1375.7861.0034.21ATOM544CTYR27226.31216.4267.1201.0021.57ATOM545OTYR27226.37815.4017.8101.0020.19ATOM546NVAL27325.18517.1226.9731.0018.53ATOM547CAVAL27323.95016.6877.6231.0018.96ATOM546CBVAL27322.83217.7407.4961.0018.38ATOM549CG1VAL27321.52917.1868.0521.0015.65ATOM550CG2VAL27323.22919.0048.2471.0017.10ATOM551CVAL27323.47415.3657.0071.0019.57ATOM552OVAL27322.88114.5267.6871.0020.30ATOM553NVAL27423.73115.1815.7181.0019.26ATOM554CAVAL27423.35213.9345.0651.0021.47ATOM555CBVAL27423.59513.9973.5381.0019.96ATOM556CG1VAL27423.32312.6402.9141.0022.18ATOM557CG2VAL27422.67815.0522.9051.0020.72ATOM558CVAL27424.19112.8085.6851.0021.11ATOM559OVAL27423.66811.7466.0211.0022.06ATOM560NGLU27525.48713.0625.8541.0022.26ATOM561CAGLU27526.40112.0886.4461.0023.73ATOM562CBGLU27527.83612.6326.4491.0026.76ATOM563CGGLU27528.44612.8275.0581.0030.97ATOM564CDGLU27529.00011.5344.4461.0034.75ATOM565OE1GLU27528.26410.5124.4041.0034.78ATOM566OE2GLU27530.18011.5533.9951.0037.39ATOM567CGLU27525.95411.8037.8751.0022.91ATOM566OGLU27526.04610.6748.3541.0021.80ATOM569NPHE27625.46812.8428.5471.0021.94ATOM570CAPHE27624.97812.7259.9151.0021.89ATOM571CBPHE27624.51214.10110.4121.0020.02ATOM572CGPHE27623.89114.09111.7901.0020.99ATOM573CD1PHE27654.50713.43112.8501.0020.22ATOM574CD2PHE27622.72214.81712.0401.0020.12ATOM575CE1PHE27623.97513.50214.1441.0021.36ATOM576CE2PHE27622.18214.89513.3251.0020.21ATOM577CZPHE27622.80814.23914.3811.0019.91ATOM578CPHE27623.80911.7419.9351.0021.78ATOM579OPHE27623.81510.77110.6881.0022.96ATOM580NALA27722.81311.9979.0911.0021.26ATOM581CAALA27721.62611.1489.0121.0021.02ATOM582CBALA27720.65011.7057.9791.0019.08ATOM583CALA27721.9689.7008.6711.0021.78ATOM584OALA27721.4508.7749.2941.0022.63ATOM585NLYS27822.8369.5117.6831.0023.13ATOM586CALYS27823.2408.1737.2561.0025.28ATOM587CBLYS27824.2098.2756.0781.0024.01ATOM588CGLYS27823.5618.8374.8031.0026.41ATOM589CDLYS27824.5758.9973.6891.0024.85ATOM590CELYS27825.2657.6763.3951.0025.80ATOM591NZLYS27826.2147.8012.2591.0028.08ATOM592CLYS27823.8627.3178.3611.0025.78ATOM593OLYS27823.8666.0918.2711.0026.96ATOM594NARG27924.3887.9509.4001.0026.39ATOM595CAARG27924.9997.19510.4821.0027.59ATOM596CBARG27926.2667.89310.9531.0028.22ATOM597CGARG27927.1908.2199.7941.0031.75ATOM598CDARG27928.6458.30210.2021.0033.61ATOM599NEARG27929.4908.5759.0471.0035.68ATOM600CZARG27930.8188.4799.0351.0038.22ATOM601NH1ARG27931.4788.10810.1281.0038.46ATOM602NH2ARG27931.4888.7607.9201.0037.61ATOM603CARG27924.0536.93611.6521.0027.34ATOM604OARG27924.3976.21712.5891.0028.95ATOM605NILE28022.8547.50311.5961.0025.28ATOM606CAILE28021.8867.27012.6611.0024.59ATOM607CBILE28020.9228.46412.8271.0022.88ATOM608CG2ILE28019.8848.15213.9121.0021.69ATOM609CG1ILE28021.7089.72213.2191.0021.57ATOM610CD1ILE26020.83510.96513.3801.0020.98ATOM611CILE28021.0856.01412.3151.0024.77ATOM612OILE28020.1816.05111.4811.0023.84ATOM613NTHR28121.4214.90212.9671.0025.98ATOM614CATHR28120.7543.62812.7061.0027.40ATOM615CBTHR28121.0642.60813.8051.0028.22ATOM616OG1THR28122.4852.51413.9701.0032.17ATOM617CG2THR28120.5181.23713.4221.0030.45ATOM618CTHR28119.2363.72012.5471.0026.89ATOM619OTHR26118.6853.17311.5961.0027.85ATOM620NGLY28218.5684.40513.4681.0025.97ATOM621CAGLY26217.1204.53613.3951.0024.93ATOM622CGLY28216.6055.25512.1561.0025.15ATOM623OGLY28215.5024.98111.6801.0023.70ATOM624NPHE28317.4006.18711.6391.0024.97ATOM625CAPHE28317.0356.94810.4391.0025.33ATOM626CBPHE28317.9588.16910.2951.0023.28ATOM627CGPHE28317.7578.9459.0171.0023.75ATOM628CD1PHE28318.3778.5487.8371.0023.86ATOM629CD2PHE28316.94010.0698.9941.0022.16ATOM630CE1PHE28318.1859.2616.6541.0023.03ATOM631CE2PHE28316.74310.7847.8201.0023.21ATOM632CZPHE28317.36710.3826.6481.0020.80ATOM633CPHE28317.1416.0729.1851.0025.72ATOM634OPHE28316.2876.1288.2951.0026.38ATOM635NMET28418.1945.2659.1151.0026.64ATOM636CAMET28418.3844.3987.9601.0028.17ATOM637CBMET28419.8253.8877.9161.0029.11ATOM638CGMET28420.8364.9947.6181.0030.38ATOM639SDMET28420.3706.0646.2051.0033.12ATOM640CEMET28420.9375.0784.7721.0034.35ATOM641C.MET28417.3953.2357.9171.0029.78ATOM642OMET28417.3132.5166.9171.0028.85ATOM643NGLU28516.6293.0688.9911.0031.01ATOM644CAGLU28515.6381.9999.0601.0031.97ATOM645CBGLU28515.4391.53610.5071.0033.56ATOM646CGGLU28516.6580.81411.0781.0037.02ATOM647CDGLU28516.4170.25912.4691.0038.77ATOM646OE1GLU28515.3900.61713.0901.0039.52ATOM649OE2GLU28517.265−0.52912.9421.0040.58ATOM650CGLU28514.3062.4448.4791.0031.93ATOM651OGLU28513.4301.6198.2111.0032.23ATOM652NLEU28614.1533.7548.2891.0030.77ATOM653CALEU28612.9354.3157.7151.0030.76ATOM654CBLEU28612.8905.8357.9311.0029.72ATOM655CGLEU28613.0096.3679.3641.0029.96ATOM656CD1LEU28612.9377.8849.3391.0028.70ATOM657CD2LEU28611.8905.80510.2351.0029.71ATOM656CLEU28613.9604.0116.2201.0029.96ATOM659OLEU28614.0213.7155.6661.0030.54ATOM660NCYS28711.8144.0755.5551.0030.89ATOM661CACYS28711.8213.7914.1231.0031.57ATOM662CBCYS28710.4003.6773.5551.0032.51ATOM663SGCYS2879.3955.1683.5691.0035.47ATOM664CCYS28712.5794.9213.4571.0031.76ATOM665OCYS28712.5046.0713.8911.0030.50ATOM666NGLN28813.3274.5912.4111.0032.56ATOM667CAGLN28814.1345.5911.7231.0032.18ATOM668CBGLN28814.8184.9600.5191.0034.37ATOM669CGGLN28816.0705.6970.0771.0037.44ATOM670CDGLN28816.7664.982−1.0451.0038.80ATOM671OE1GLN28816.1784.741−2.0951.0040.25ATOM672NE2GLN28818.0234.626−0.8321.0041.12ATOM673CGLN28813.3046.8001.3051.0031.30ATOM674OGLN28813.8097.9181.2131.0029.76ATOM675NASN28912.0196.5861.0631.0029.60ATOM676CAASN28911.1807.7010.6851.0030.09ATOM677CBASN2899.7897.2220.3201.0032.43ATOM678CGASN2898.8318.3630.1861.0034.94ATOM679OD1ASN2898.2628.8371.1771.0037.17ATOM680ND2ASN2898.6708.850−1.0381.0037.46ATOM681CASN28911.0658.7371.8031.0028.55ATOM682OASN28911.1209.9541.5611.0028.23ATOM683NASP29010.8808.2533.0271.0027.44ATOM684CAASP29010.759.1464.1661.0025.42ATOM685CBASP29010.1008.4235.3511.0025.58ATOM686CGASP2908.5938.2455.1591.0025.63ATOM687OD1ASP2908.0338.8874.2471.0025.74ATOM688OD2ASP2907.9667.4795.9181.0024.50ATOM689CASP29012.1169.7124.5411.0024.26ATOM690OASP29012.20510.7935.1131.0023.09ATOM691NGLN29113.1768.9844.2031.0024.37ATOM692CAGLN29114.5259.4534.4821.0023.42ATOM693CBGLN29115.5628.4004.0921.0023.59ATOM694CGGLN29115.6087.1644.9651.0022.66ATOM695CDGLN29116.6396.1734.4641.0022.68ATOM696OE1GLN29117.5326.5273.6941.0024.72ATOM697NE2GLN29116.5324.9304.9081.0024.25ATOM698CGLN29114.77310.7043.6491.0023.72ATOM699OGLN29115.32811.6884.1341.0021.67ATOM700NILE29214.35810.6482.3841.0023.54ATOM701CAILE29214.54111.7651.4621.0023.40ATOM702CBILE29214.16611.363−0.0031.0024.40ATOM703CG2ILE29214.17612.592−0.9131.0024.00ATOM704CG1ILE29215.16010.326−0.5351.0025.84ATOM705CD1ILE29216.58210.825−0.6541.0028.34ATOM706CILE29213.68112.9381.9031.0022.88ATOM707OILE29214.14814.0781.9521.0022.08ATOM708NLEU29312.43012.6492.2451.0021.21ATOM709CALEU29311.51313.6792.6841.0022.20ATOM710CBLEU29310.12813.0772.9451.0022.87ATOM711CGLEU2939.33712.7831.6681.0026.65ATOM712CD1LEU2938.10011.9431.9811.0027.63ATOM713CD2LEU2938.94714.1151.0091.0027.30ATOM714CLEU29312.04114.3663.9361.0021.47ATOM715OLEU29312.01315.5884.0341.0020.74ATOM716NLEU29412.53213.5784.8871.0022.09ATOM717CALEU29413.05314.1586.1111.0021.85ATOM718CBLEU29413.41013.0627.1201.0022.49ATOM719CGLEU29412.21012.3677.7701.0023.61ATOM720CD1LEU29412.69311.4488.8771.0023.93ATOM721CD2LEU29411.25413.4008.3391.0023.56ATOM722CLEU29414.26215.0345.8181.0020.92ATOM723OLEU29414.37116.1386.3351.0020.70ATOM724NLEU29515.17014.5494.9791.0021.44ATOM725CALEU29516.35215.3344.6361.0021.46ATOM726CBLEU29517.32514.4813.8361.0021.73ATOM727CGLEU29518.08713.4994.7251.0024.02ATOM728CD1LEU29518.82412.4773.8791.0023.40ATOM729CD2LEU29519.05314.2925.6021.0025.66ATOM730CLEU29516.02016.6053.8571.0021.70ATOM731OLEU29516.53717.6824.1581.0019.82ATOM732NLYS29615.15816.4732.8551.0021.79ATOM733CALYS29614.76917.6052.0291.0025.11ATOM734CBLYS29613.82117.1390.9191.0027.17ATOM735CGLYS29613.24118.2570.0841.0030.32ATOM736CDLYS29612.26117.694−0.9381.0033.40ATOM737CELYS29611.80018.766−1.9031.0035.42ATOM738NZLYS29612.91019.218−2.7911.0037.44ATOM739CLYS29614.10918.7142.8311.0023.87ATOM740OLYS29614.34819.9022.5821.0023.29ATOM741NSER29713.28718.3263.7981.0023.52ATOM742CASER29712.58719.2944.6281.0024.66ATOM743CBSER29711.24318.7075.0861.0025.85ATOM744OGSER29711.42617.4945.7981.0025.78ATOM745CSER29713.37419.7915.6521.0024.52ATOM746OSER29713.12320.8986.3381.0025.12ATOM747NGLY29814.33319.0026.3281.0022.15ATOM748CAGLY29815.06819.4067.5111.0022.02ATOM749CGLY29816.57019.6167.4451.0020.47ATOM750OGLY29817.16020.0178.4371.0020.04ATOM751NCYS29917.20319.3636.3061.0020.94ATOM752CACYS29918.64919.5436.2371.0021.39ATOM753CBCYS29919.18219.2504.8271.0023.06ATOM754SGCYS29918.42920.2033.4821.0029.00ATOM755CCYS29919.03920.9516.6581.0020.07ATOM756OCYS29919.90721.1217.5061.0018.32ATOM757NLEU30018.37921.9586.0971.0018.43ATOM758CALEU30018.70423.3356.4431.0018.89ATOM759CBLEU30017.94224.3035.5401.0017.66ATOM760CGLEU30018.46625.7445.4961.0018.57ATOM761CD1LEU30019.96125.7535.1521.0018.04ATOM762CD2LEU30017.67026.5354.4691.0018.71ATOM763CLEU30018.42423.6577.9131.0018.49ATOM764OLEU30019.15124.4358.5351.0018.49ATOM765NGLU30117.36823.0618.4621.0018.69ATOM766CAGLU30117.02023.2789.8581.0018.42ATOM767CBGLU30115.68022.60410.1811.0018.90ATOM768CGGLU30114.50523.2359.4431.0021.00ATOM769CDGLU30113.16322.7109.8971.0022.11ATOM770OE1GLU30113.14521.86110.8091.0022.99ATOM771OE2GLU30112.12823.1569.3421.0023.74ATOM772CGLU30118.13722.72910.7441.0018.45ATOM773OGLU30118.48823.32711.7641.0017.98ATOM774NVAL30218.70521.59410.3541.0018.55ATOM775CAVAL30219.80421.01311.1261.0018.30ATOM776CBVAL30220.16519.59710.6311.0017.49ATOM777CG1VAL30221.41719.09411.3371.0017.23ATOM778CG2VAL30219.00418.66010.8881.0018.62ATOM779CVAL30221.03721.91310.9911.0018.44ATOM780OVAL30221.76222.14211.9591.0018.67ATOM781NVAL30321.27422.4139.7821.0017.76ATOM782CAVAL30322.40623.2969.5461.0017.41ATOM783CBVAL30322.46123.7628.0741.0017.57ATOM784CG1VAL30323.54424.8297.9061.0016.57ATOM785CG2VAL30322.73722.5747.1561.0018.12ATOM786CVAL30322.26024.52810.4351.0018.40ATOM787OVAL30323.21924.98511.0511.0018.46ATOM788NLEU30421.04325.05710.4951.0017.81ATOM789CALEU30420.77126.23711.2961.0018.40ATOM790CBLEU30419.31026.66411.1451.0018.67ATOM791CGLEU30418.90527.90111.9541.0018.74ATOM792CD1LEU30419.79829.07211.5721.0019.24ATOM793CD2LEU30417.43928.22411.6901.0019.46ATOM794CLEU30421.08925.99412.7621.0019.34ATOM795OLEU30421.64226.87313.4221.0018.80ATOM796NVAL30520.72024.81113.2651.0019.25ATOM797CAVAL30520.98424.43914.6551.0019.61ATOM798CBVAL30520.34223.07215.0311.0020.39ATOM799CG1VAL30520.87722.59616.3811.0018.01ATOM800CG2VAL30518.81923.19215.0811.0018.19ATOM801CVAL30522.49524.32014.8281.0020.18ATOM802OVAL30523.05924.84915.7791.0020.30ATOM803NARG30623.14223.62813.8961.0019.99ATOM804CAARG30624.58723.45613.9571.0021.89ATOM805CBARG30625.06322.54112.8361.0021.78ATOM806CGARG30624.83821.07613.1121.0019.29ATOM807CDARG30625.40120.24511.9901.0020.34ATOM808NEARG30625.51618.85312.3931.0022.00ATOM809CZARG30626.16617.92811.7021.0022.25ATOM810NH1ARG30626.76018.24710.5581.0020.55ATOM811NH2ARG30626.24116.69212.1731.0022.86ATOM812CARG30625.37324.76313.9081.0022.45ATOM813OARG30626.47424.84014.4451.0022.73ATOM814NMET30724.80525.78513.2771.0024.18ATOM815CAMET30725.47027.08413.1691.0026.27ATOM816CBMET30724.60828.04612.3531.0027.38ATOM817CGMET30725.23129.41212.1701.0028.81ATOM818SDMET30724.09930.46011.2881.0030.68ATOM819CEMET30723.14731.07312.6041.0027.74ATOM820CMET30725.76327.70814.5321.0025.58ATOM821OMET30726.73128.45314.7011.0025.50ATOM822NCYS30824.92127.40015.5051.0026.62ATOM823CACYS30825.08727.93516.8421.0025.94ATOM824CBCYS30823.90127.51217.6931.0027.50ATOM825SGCYS30822.34927.99916.8791.0032.50ATOM826CCYS30826.41127.48317.4511.0025.08ATOM827OCYS30826.95128.13918.3371.0026.40ATOM828NARG30926.93226.36716.9581.0024.15ATOM829CAARG30928.21225.83617.4261.0023.77ATOM830CBARG30928.51424.49016.7631.0022.37ATOM831CGARG30927.52623.37717.0701.0023.23ATOM832CDARG30927.90022.12316.2961.0022.66ATOM833NEARG30929.13321.49916.7781.0023.68ATOM834CZARG30930.26021.39716.0791.0022.00ATOM835NH1ARG30930.33721.88414.8501.0020.45ATOM836NH2ARG30931.30920.77716.6121.0021.98ATOM837CARG30929.33726.79217.0431.0023.79ATOM838OARG30930.33426.91817.7581.0023.81ATOM839NALA31029.16727.43815.8921.0023.32ATOM840CAALA31030.16328.35415.3441.0022.67ATOM841CBALA31030.50127.95313.9031.0023.22ATOM842CALA31029.69029.79615.3761.0022.59ATOM643OALA31029.89530.54914.4241.0022.73ATOM844NPHE31129.04730.17016.4711.0022.48ATOM845CAPHE31128.55231.52416.6391.0023.10ATOM846CBPHE31127.02531.51616.6771.0022.61ATOM847CGPHE31126.41932.87916.8111.0024.45ATOM848CD1PHE31126.16633.42218.0661.0025.03ATOM849CD2PHE31126.11133.62515.6771.0024.86ATOM850CE1PHE31125.61034.69718.1891.0026.19ATOM851CE2PHE31125.55534.90415.7871.0025.65ATOM852CZPHE31125.30335.44017.0441.0025.60ATOM853CPHE31129.11832.06417.9501.0023.95ATOM854OPHE31129.22531.33218.9261.0024.13ATOM855NASN31229.49633.33617.9651.0023.37ATOM856CAASN31230.04133.92819.1701.0023.53ATOM857CBASN31231.41334.52418.8841.0024.46ATOM858CGASN31232.06635.05920.1251.0025.90ATOM859OD1ASN31231.43935.11221.1871.0028.29ATOM860ND2ASN31233.32635.46520.0091.0025.97ATOM861CASN31229.09135.01519.6701.0023.70ATOM862OASN31229.05136.12119.1271.0022.70ATOM863NPRO31328.30934.70720.7151.0023.93ATOM864CDPRO31328.29133.41321.4151.0024.49ATOM865CAPRO31327.34035.63521.3071.0025.73ATOM866CBPRO31326.56134.74822.2831.0025.50ATOM867CGPRO31327.55733.73822.6911.0025.23ATOM868CPRO31327.95536.85621.9761.0026.34ATOM869OPRO31327.27137.85222.2091.0027.02ATOM870NLEU31429.24336.78222.2831.0027.08ATOM871CALEU31429.93337.90822.9001.0028.42ATOM872CBLEU31431.38437.52523.2021.0029.58ATOM873CGLEU31431.58836.58024.3901.0030.01ATOM874CD1LEU31432.98535.96624.3531.0030.50ATOM875CD2LEU31431.36637.34425.6851.0031.31ATOM876CLEU31429.88139.13421.9801.0029.42ATOM877OLEU31429.61840.24722.4381.0029.09ATOM878NASN31530.11938.91820.6851.0028.55ATOM879CAASN31530.10439.99519.6991.0028.31ATOM880CBASN31531.52040.22019.1351.0028.09ATOM881CGASN31532.11438.96618.4881.0028.61ATOM882OD1ASN31531.45937.93518.3751.0027.11ATOM883ND2ASN31533.36839.06518.0531.0029.33ATOM884CASN31529.12339.77118.5361.0028.16ATOM885OASN31529.11540.53417.5661.0028.31ATOM886NASN31628.28938.74218.6371.0027.03ATOM887CAASN31627.32238.43017.5821.0026.93ATOM888CBASN31626.24639.52217.4671.0027.40ATOM889CGASN31625.24739.49118.6211.0029.23ATOM890OD1ASN31624.84538.42319.0791.0029.19ATOM891ND2ASN31624.82840.67319.0811.0029.80ATOM892CASN31628.00238.25316.2261.0025.60ATOM893OASN31627.68838.95615.2641.0025.51ATOM894NTHR31728.94737.32216.1621.0024.54ATOM895CATHR31729.63537.03114.9171.0024.24ATOM896CBTHR31731.12437.42814.9701.0024.58ATOM897OG1THR31731.78036.72116.0291.0025.19ATOM898CG2THR31731.25538.92415.1941.0024.84ATOM899CTHR31729.51635.53214.6481.0022.99ATOM900OTHR31729.26234.74115.5591.0022.92ATOM901NVAL31829.67435.15413.3881.0022.45ATOM902CAVAL31829.57733.76113.0041.0022.06ATOM903CBVAL31828.23933.46012.2811.0021.83ATOM904CG1VAL31828.12734.29411.0171.0021.77ATOM905CG2VAL31828.15531.98311.9501.0023.58ATOM906CVAL31830.71933.40212.0811.0021.76ATOM907OVAL31831.24534.25611.3661.0021.99ATOM908NLEU31931.10932.13212.1221.0021.37ATOM909CALEU31932.17731.62611.2781.0022.24ATOM910CBLEU31932.61930.24311.7671.0022.86ATOM911CGLEU31933.66029.51310.9211.0023.05ATOM912CD1LEU31934.95530.31810.9281.0025.19ATOM913CD2LEU31933.89628.11611.4751.0024.34ATOM914CLEU31931.68431.5289.8331.0023.30ATOM915OLEU31930.68730.8709.5511.0022.87ATOM916NPHE32032.38932.1948.9251.0023.64ATOM917CAPHE32032.03732.1767.5081.0025.23ATOM918CBPHE32031.10833.3467.1721.0024.27ATOM919CGPHE32030.69933.3975.7291.0025.29ATOM920CD1PHE32029.73532.5225.2291.0025.59ATOM921CD2PHE32031.26934.3254.8651.0024.72ATOM922CE1PHE32029.34732.5763.8941.0025.95ATOM923CE2PHE32030.88634.3833.5251.0025.91ATOM924CZPHE32029.92433.5093.0401.0025.81ATOM925CPHE32033.32732.2906.7021.0026.25ATOM926OPHE32034.04533.2846.7871.0026.22ATOM927NGLU32133.62131.2555.9291.0028.45ATOM928CAGLU32134.83131.2105.1251.0029.34ATOM929CBGLU32134.77932.2724.0061.0029.96ATOM930CGGLU32133.65032.0172.9991.0031.85ATOM931CDGLU32133.65932.9331.7741.0032.92ATOM932OE1GLU32134.44633.9101.7241.0035.63ATOM933OE2GLU32132.86032.6670.8551.0031.62ATOM934CGLU32136.11431.3575.9531.0029.82ATOM935OGLU32136.99432.1285.6021.0029.97ATOM936NGLY32236.20230.6357.0671.0029.47ATOM937CAGLY32237.41130.6587.8801.0028.49ATOM938CGLY32237.60731.5969.0621.0027.90ATOM939OGLY32238.50131.3629.8821.0028.38ATOM940NLYS32336.82432.6639.1601.0026.69ATOM941CALYS32336.97933.59110.2801.0026.84ATOM942CBLYS32337.83634.8019.8781.0028.64ATOM943CGLYS32339.23234.4839.3291.0031.90ATOM944CDLYS32339.94935.7788.9351.0034.33ATOM945CELYS32341.32035.5348.3251.0036.36ATOM946NZLYS32342.35935.1099.3231.0038.14ATOM947CLYS32335.60834.08710.7071.0025.87ATOM948OLYS32334.63833.9529.9611.0023.69ATOM949NTYR32435.52634.67211.8991.0025.68ATOM950CATYR32434.24935.18612.3781.0025.45ATOM951CBTYR32434.20535.17413.9031.0026.32ATOM952CGTYR32433.99633.79414.4741.0026.94ATOM953CD1TYR32434.91832.77314.2371.0027.29ATOM954CE1TYR32434.70531.48614.7221.0028.49ATOM955CD2TYR32432.85833.49115.2151.0025.92ATOM956CE2TYR32432.64032.21015.7021.0026.59ATOM957CZTYR32433.56431.21115.4511.0027.01ATOM958OHTYR32433.33929.93015.9201.0028.62ATOM959CTYR32433.96536.58511.8631.0025.14ATOM960OTYR32434.86437.42211.7811.0025.62ATOM961NGLY32532.70536.82911.5071.0023.90ATOM962CAGLY32532.31038.12711.0011.0023.79ATOM963CGLY32530.89738.46111.4411.0025.33ATOM964OGLY32530.07937.56111.6521.0024.38ATOM965NGLY32630.61039.75211.5891.0024.25ATOM966CAGLY32629.28240.16812.0041.0024.94ATOM967CGLY32628.26140.09010.8831.0025.23ATOM968OGLY32628.59839.7289.7511.0025.79ATOM969NMET32727.01440.44511.1851.0026.02ATOM970CAMET32725.95340.40110.1901.0027.32ATOM971CBMET32724.59540.64610.8641.0029.29ATOM972CGMET32724.38942.05211.4161.0032.37ATOM973SDMET32723.96543.25710.1461.0037.07ATOM974CEMET32722.34542.6379.5961.0035.38ATOM975CMET32726.15241.3739.0171.0027.13ATOM976OMET32725.59241.1727.9501.0025.51ATOM977NGLN32826.95042.4239.2111.0027.79ATOM978CAGLN32827.19843.3928.1381.0029.04ATOM979CBGLN32828.02544.5718.6621.0031.55ATOM980CGGLN32829.46044.2048.9901.0033.92ATOM961CDGLN32829.68243.90110.4621.0036.11ATOM982OE1GLN32828.87343.21611.1021.0035.48ATOM983NE2GLN32830.80244.40711.0111.0036.91ATOM984CGLN32827.95942.7186.9931.0028.92ATOM985OGLN32827.97043.1935.8641.0028.52ATOM986NMET32928.60441.6047.3171.0028.72ATOM987CAMET32929.36840.8136.3661.0027.66ATOM988CBMET32929.99839.6337.1241.0029.67ATOM989CGMET32930.69838.5846.2941.0030.31ATOM990SDMET32931.67537.4387.3331.0030.76ATOM991CEMET32930.39536.7638.3951.0027.38ATOM992CMET32928.46240.3225.2281.0027.08ATOM993OMET32928.92740.0934.1151.0025.67ATOM994NPHE33027.16640.1975.5051.0025.56ATOM995CAPHE33026.20239.7174.5101.0025.27ATOM996CBPHE33025.25838.7175.1641.0026.21ATOM997CGPHE33025.96037.5465.7791.0026.31ATOM998CD1PHE33026.57336.5914.9791.0026.75ATOM999CD2PHE33026.03737.4137.1601.0027.20ATOM1000CE1PHE33027.26335.5145.5471.0028.46ATOM1001CE2PHE33026.72236.3427.7371.0028.83ATOM1002CZPHE33027.33735.3916.9281.0027.19ATOM1003CPHE33025.36840.8123.8581.0024.55ATOM1004OPHE33024.35140.5363.2261.0024.95ATOM1005NLYS33125.80342.0514.0071.0024.84ATOM1006CALYS33125.08143.1813.4521.0025.68ATOM1007CBLYS33125.92344.4423.6021.0027.69ATOM1008CGLYS33125.10045.6993.6291.0030.20ATOM1009CDLYS33124.10545.6114.7811.0034.11ATOM1010CELYS33123.23846.8534.8791.0035.87ATOM1011NZLYS33122.16746.6845.9031.0037.65ATOM1012CLYS33124.67943.0071.9901.0026.00ATOM1013OLYS33123.55143.3171.6091.0026.68ATOM1014NALA33225.59442.4931.1821.0026.27ATOM1015CAALA33225.35742.299−0.2421.0026.94ATOM1016CBALA33226.64541.847−0.9171.0027.13ATOM1017CALA33224.21141.348−0.5881.0027.68ATOM1018OALA33223.68741.398−1.7051.0028.00ATOM1019NLEU33323.81740.4920.3561.0026.04ATOM1020CALEU33322.70939.5660.1191.0025.55ATOM1021CBLEU33322.54838.5861.2791.0022.80ATOM1022CGLEU33323.58937.4951.5011.0023.44ATOM1023CD1LEU33323.12736.6162.6591.0021.98ATOM1024CD2LEU33323.76636.6730.2411.0024.51ATOM1025CLEU33321.39140.318−0.0481.0025.80ATOM1026OLEU33320.45439.807−0.6441.0026.35ATOM1027NGLY33421.33041.5330.4801.0026.06ATOM1028CAGLY33420.11542.3070.3871.0027.61ATOM1029CGLY33418.98041.6271.1271.0028.38ATOM1030OGLY33417.82141.7620.7431.0029.21ATOM1031NSER33519.31340.8982.1911.0028.07ATOM1032CASER33518.31040.1902.9841.0028.11ATOM1033CBSER33518.25138.7232.5511.0029.24ATOM1034OGSER33518.15338.6041.1431.0031.20ATOM1035CSER33518.64840.2664.4741.0028.25ATOM1036OSER33518.81639.2355.1341.0027.31ATOM1037NASP33618.75141.4825.0041.0027.15ATOM1038CAASP33619.08041.6616.4111.0027.95ATOM1039CBASP33619.18243.1466.7581.0028.40ATOM1040CGASP33620.46243.7766.2561.0031.17ATOM1041OD1ASP33621.30043.0615.6711.0030.76ATOM1042OD2ASP33620.63045.0006.4501.0033.65ATOM1043CASP33618.05441.0007.3211.0027.32ATOM1044OASP33618.39340.5238.4061.0027.74ATOM1045NASP33716.79940.9856.8871.0026.73ATOM1046CAASP33715.74840.3647.6781.0027.00ATOM1047CBASP33714.38340.5326.9821.0029.56ATOM1048CGASP33714.36239.9945.5641.0030.90ATOM1049OD1ASP33715.43439.8884.9311.0032.90ATOM1050OD2ASP33713.25139.6935.0661.0032.99ATOM1051CASP33716.08238.8867.9171.0025.07ATOM1052OASP33715.94838.3759.0311.0023.90ATOM1053NLEU33816.53738.2106.8731.0023.72ATOM1054CALEU33816.90436.8096.9971.0023.15ATOM1055CBLEU33817.17436.2125.6181.0021.77ATOM1056CGLEU33817.71934.7835.6291.0022.22ATOM1057CD1LEU33816.70533.8376.2761.0022.75ATOM1058CD2LEU33818.02134.3554.2061.0020.63ATOM1059CLEU33818.14436.6687.8801.0022.07ATOM1060OLEU33818.17635.8568.7991.0022.27ATOM1061NVAL33919.16537.4747.6101.0022.77ATOM1062CAVAL33920.38837.4068.4031.0023.12ATOM1063CBVAL33921.44838.4087.8931.0023.99ATOM1064CG1VAL33922.71838.2758.7171.0023.37ATOM1065CG2VAL33921.73238.1636.4111.0024.06ATOM1066CVAL33920.10837.6909.8841.0023.24ATOM1067OVAL33920.61136.99810.7701.0022.39ATOM1068NASN34019.29638.70810.1501.0024.30ATOM1069CAASN34018.97339.06511.5221.0025.14ATOM1070CBASN34018.20540.39111.5611.0028.38ATOM1071CGASN34019.13441.59211.6101.0030.44ATOM1072OD1ASN34018.84442.64911.0421.0033.87ATOM1073ND2ASN34020.25841.44012.3031.0031.74ATOM1074CASN34018.18937.97012.2291.0024.36ATOM1075OASN34018.39237.73713.4151.0023.30ATOM1076NGLU34117.29437.29811.5141.0024.45ATOM1077CAGLU34116.52736.22412.1391.0024.75ATOM1078CBGLU34115.35035.81411.2541.0026.89ATOM1079CGGLU34114.17936.77311.3581.0031.50ATOM1080CDGLU34112.94536.23910.6811.0034.84ATOM1081OE1GLU34112.72035.01310.7501.0037.24ATOM1082OE2GLU34112.18737.03810.0961.0037.28ATOM1083CGLU34117.43235.02712.4171.0023.12ATOM1084OGLU34117.29034.35613.4481.0022.72ATOM1085NALA34218.36534.76611.5061.0021.14ATOM1086CAALA34219.30433.66411.6841.0020.58ATOM1087CBALA34220.15833.49810.4421.0019.08ATOM1088CALA34220.19333.94312.9061.0021.25ATOM1089OALA34220.38633.07413.7641.0021.78ATOM1090NPHE34320.72035.16412.9871.0021.28ATOM1091CAPHE34321.58135.54814.1051.0023.79ATOM1092CBPHE34322.20136.93313.8641.0022.95ATOM1093CGPHE34323.48736.90613.0831.0022.10ATOM1094CD1PHE34323.54036.34811.8141.0021.63ATOM1095CD2PHE34324.64437.48013.6071.0022.10ATOM1096CE1PHE34324.72436.36611.0791.0022.66ATOM1097CE2PHE34325.83137.50312.8801.0020.80ATOM1098CZPHE34325.87136.94511.6141.0021.73ATOM1099CPHE34320.82035.56315.4371.0024.28ATOM1100OPHE34321.34835.14316.4661.0025.24ATOM1101NASP34419.58136.04215.4221.0025.30ATOM1102CAASP34418.80736.08816.6551.0027.20ATOM1103CBASP34417.45336.75416.4251.0030.33ATOM1104CGASP34417.58138.21516.0841.0034.37ATOM1105OD1ASP34418.72838.71916.0681.0036.85ATOM1106OD2ASP34416.52938.85315.8351.0036.92ATOM1107CASP34418.60034.67417.1651.0025.45ATOM1108OASP34418.72834.40018.3641.0025.36ATOM1109NPHE34518.27433.77016.2501.0024.47ATOM1110CAPHE34518.07232.39316.6471.0023.12ATOM1111CBPHE34517.70331.51315.4571.0023.28ATOM1112CGPHE34517.73330.05815.7841.0022.38ATOM1113CD1PHE34516.77729.51216.6331.0022.93ATOM1114CD2PHE34518.77329.25015.3291.0022.45ATOM1115CE1PHE34516.85628.18317.0361.0021.83ATOM1116CE2PHE34518.86127.91915.7241.0022.15ATOM1117CZPHE34517.90127.38516.5821.0023.05ATOM1118CPHE34519.33331.82517.2811.0022.93ATOM1119OPHE34519.28631.24118.3601.0022.27ATOM1120NALA34620.45931.98216.5921.0023.57ATOM1121CAALA34621.71231.45717.0991.0025.20ATOM1122CBALA34622.83931.73416.1271.0026.42ATOM1123CALA34622.03832.04018.4591.0027.60ATOM1124OALA34622.45931.31419.3491.0025.96ATOM1125NLYS34721.84333.34818.6201.0028.41ATOM1126CALYS34722.12733.98519.9011.0030.85ATOM1127CBLYS34721.83835.48519.8411.0032.36ATOM1128CGLYS34721.86036.14721.2021.0036.99ATOM1129CDLYS34721.43137.61321.1401.0039.60ATOM1130CELYS34721.22738.18522.5611.0042.60ATOM1131NZLYS34722.45938.13023.4281.0042.88ATOM1132CLYS34721.29833.35521.0111.0030.95ATOM1133OLYS34721.84732.94922.0391.0031.24ATOM1134NASN34819.98633.25920.8071.0030.97ATOM1135CAASN34819.12132.67621.8261.0032.18ATOM1136CBASN34817.64532.80421.4351.0034.34ATOM1137CGASN34817.17334.24621.4501.0038.72ATOM1138OD1ASN34817.65635.05722.2471.0040.24ATOM1139ND2ASN34816.22234.57920.5741.0039.22ATOM1140CASN34819.45731.22722.1491.0030.79ATOM1141OASN34819.44230.83823.3161.0030.95ATOM1142NLEU34919.77630.42521.1381.0029.90ATOM1143CALEU34920.12229.03321.4091.0029.04ATOM1144CBLEU34920.29828.23820.1081.0029.41ATOM1145CGLEU34920.38026.73820.3881.0028.84ATOM1146CD1LEU34919.01226.26920.9041.0029.78ATOM1147CD2LEU34920.75625.97619.1361.0030.12ATOM1148CLEU34921.41928.97722.2121.0028.27ATOM1149OLEU34921.52728.22923.1811.0028.13ATOM1150NCYS35022.40529.76821.8021.0027.19ATOM1151CACYS35023.68929.80422.4981.0027.50ATOM1152CBCYS35024.61830.85621.8751.0027.40ATOM1153SGCYS35025.37030.33620.3311.0030.05ATOM1154CCYS35023.53030.11223.9791.0027.44ATOM1155OCYS35024.28029.59624.8061.0025.65ATOM1156NSER35122.55130.94424.3161.0028.30ATOM1157CASER35122.34131.32125.7161.0029.76ATOM1158CBSER35121.23932.37725.8351.0027.97ATOM1159OGSER35119.97231.81925.5451.0027.29ATOM1160CSER35121.99830.14326.6181.0030.56ATOM1161OSER35122.10430.25327.8351.0030.76ATOM1162NLEU35221.58229.02726.0301.0030.81ATOM1163CALEU35221.23227.84826.8151.0030.42ATOM1164CBLEU35220.27526.94826.0351.0031.12ATOM1165CGLEU35219.03527.61525.4101.0031.69ATOM1166CD1LEU35218.05526.55324.9661.0031.69ATOM1167CD2LEU35218.37728.53826.4111.0033.44ATOM1168CLEU35222.47927.07127.2061.0030.67ATOM1169OLEU35222.42926.19528.0701.0031.08ATOM1170NGLN35323.60027.38926.5651.0030.60ATOM1171CAGLN35324.87126.73326.8691.0031.59ATOM1172CBGLN35325.26527.05028.3151.0034.06ATOM1173CGGLN35325.54228.51928.5751.0037.01ATOM1174CDGLN35386.85028.95927.9551.0039.88ATOM1175OE1GLN35327.89028.31828.1561.0043.06ATOM1176NE2GLN35326.81830.06127.2091.0041.20ATOM1177CGLN35324.86525.22026.6611.0030.89ATOM1178OGLN35325.38224.46927.4861.0030.05ATOM1179NLEU35424.29424.77225.5501.0028.93ATOM1180CALEU35424.22923.34925.2681.0027.99ATOM1181CBLEU35423.37323.08224.0261.0028.43ATOM1182CGLEU35421.88123.40624.0461.0030.02ATOM1183CD1LEU35421.31623.08622.6591.0030.63ATOM1184CD2LEU35421.1522.60825.1141.0029.61ATOM1185CLEU35425.60422.73625.0391.0027.41ATOM1186OLEU35426.54023.41524.6041.0027.14ATOM1187NTHR35525.71121.45225.3591.0025.55ATOM1188CATHR35526.93320.69325.1471.0024.53ATOM1189CBTHR35527.12119.57326.1991.0024.00ATOM1190OG1THR35526.11618.56426.0151.0023.40ATOM1191CG2THR35527.01720.13627.6031.0024.13ATOM1192CTHR35526.75020.02623.7851.0024.40ATOM1193OTHR35525.65020.04723.2261.0023.30ATOM1194NGLU35627.81619.42723.2631.0022.46ATOM1195CAGLU35627.75418.75621.9711.0024.63ATOM1196CBGLU35629.14118.24221.5821.0024.58ATOM1197CGGLU35630.07519.35821.1701.0026.29ATOM1198CDGLU35629.83119.83219.7451.0023.74ATOM1199OE1GLU35630.39019.22318.8201.0026.81ATOM1200OE2GLU35629.07820.80619.5481.0025.33ATOM1201CGLU35626.75217.61021.9421.0024.03ATOM1202OGLU35626.08117.40020.9331.0023.02ATOM1203NGLU35726.65716.86523.0421.0025.24ATOM1204CAGLU35725.72115.74623.1221.0025.24ATOM1205CBGLU35725.87015.01124.4601.0025.58ATOM1206CGGLU35727.26114.43524.6981.0028.22ATOM1207CDGLU35727.35813.62825.9911.0029.57ATOM1208OE1GLU35726.60013.91326.9361.0028.40ATOM1209OE2GLU35728.21012.71226.0641.0031.71ATOM1210CGLU35724.28816.24422.9791.0024.57ATOM1211OGLU35723.47215.63322.2961.0024.04ATOM1212NGLU35823.98917.35923.6281.0025.23ATOM1213CAGLU35822.65517.93323.5601.0025.61ATOM1214CBGLU35822.50818.99824.6391.0027.12ATOM1215CGGLU35822.94318.43725.9821.0029.78ATOM1216CDGLU35822.98619.44727.0781.0031.57ATOM1217OE1GLU35823.39520.60526.8221.0032.27ATOM1218OE2GLU35822.63219.06728.2151.0032.12ATOM1219CGLU35822.37118.49122.1691.0024.96ATOM1220OGLU35821.25418.34921.6681.0024.25ATOM1221NILE35923.37119.11321.5421.0022.67ATOM1222CAILE35923.18819.64520.1911.0022.78ATOM1223CBILE35924.40420.49019.7441.0023.34ATOM1224CG2ILE35924.34420.74018.2361.0022.93ATOM1225CG1ILE35924.43021.80320.5381.0025.31ATOM1226CD1ILE35925.71122.60320.4011.0027.90ATOM1227CILE35923.00018.48119.2151.0021.51ATOM1228OILE35922.22318.57018.2721.0021.39ATOM1229NALA36023.72517.39319.4551.0020.70ATOM1230CAALA36023.62916.20618.6171.0020.02ATOM1231CBALA36024.61715.14019.1041.0019.77ATOM1232CALA36022.19815.67518.6881.0019.38ATOM1233OALA36021.52815.54017.6651.0018.92ATOM1234NLEU36121.73615.39319.9031.0018.99ATOM1235CALEU36120.38814.87020.1171.0019.89ATOM1236CBLEU36120.18414.53321.6001.0020.98ATOM1237CGLEU36121.13813.45222.1051.0022.49ATOM1238CD1LEU36120.95113.26523.5921.0023.19ATOM1239CD2LEU36120.88212.15121.3581.0022.76ATOM1240CLEU36119.28515.81719.6421.0019.52ATOM1241OLEU36118.37415.40218.9331.0018.57ATOM1242NPHE36219.35617.08520.0301.0019.75ATOM1243CAPHE36218.33518.03019.5951.0020.87ATOM1244CBPHE36218.55919.40920.2121.0019.97ATOM1245CGPHE36217.53720.42919.7881.0020.58ATOM1246CD1PHE36216.18620.22420.0361.0022.23ATOM1247CD2PHE36217.92521.59019.1271.0021.76ATOM1248CE1PHE36215.24021.15619.6341.0021.84ATOM1249CE2PHE36216.98422.52818.7241.0023.51ATOM1250CZPHE36215.64022.31418.9741.0021.56ATOM1251CPHE36218.30618.16118.0671.0020.26ATOM1252OPHE36217.23318.18917.4611.0021.41ATOM1253NSER36319.47618.25317.4451.0019.81ATOM1254CASER36319.52118.37115.9911.0020.02ATOM1255CBSER36320.96318.57215.4981.0018.56ATOM1256OGSER36321.72817.39615.6631.0020.81ATOM1257CSER36318.90617.12115.3531.0020.59ATOM1258OSER36318.23117.21714.3251.0020.37ATOM1259NSER36419.12415.95415.9571.0019.20ATOM1260CASER36418.54114.72915.4061.0020.84ATOM1261CBSER36419.10813.47416.0991.0020.81ATOM1262OGSER36418.64413.33517.4261.0021.39ATOM1263CSER36417.00714.77215.5381.0020.41ATOM1264OSER36416.29314.28314.6621.0020.80ATOM1265NALA36516.50315.37416.6141.0020.02ATOM1266CAALA36515.05315.48416.8131.0020.02ATOM1267CBALA36514.73415.95018.2271.0020.30ATOM1266CALA36514.45016.45515.7941.0021.11ATOM1269OALA36513.33716.25215.3241.0019.92ATOM1270HVAL36615.18917.50915.4581.0020.57ATOM1271CAVAL36614.72018.47314.4681.0019.45ATOM1272CBVAL36615.68419.67714.3601.0019.15ATOM1273CG1VAL36615.36920.50213.1061.0019.19ATOM1274CG2VAL36615.56720.54215.6181.0020.02ATOM1275CVAL36614.61717.78613.1071.0019.50ATOM1276OVAL36613.68618.03812.3521.0019.45ATOM1277NLEU36715.57616.91112.8111.0019.31ATOM1278CALEU36715.60216.17611.5501.0021.04ATOM1279CBLEU36716.97515.53411.3351.0021.11ATOM1280CGLEU36717.11714.67910.0701.0021.76ATOM1281CD1LEU36717.13915.5858.8411.0024.04ATOM1282CD2LEU36718.39513.86810.1381.0019.99ATOM1283CLEU36714.54015.07311.5201.0020.91ATOM1284OLEU36713.81914.92410.5411.0019.56ATOM1285NILE36814.47214.29712.5961.0020.91ATOM1286CAILE36813.52113.19912.6991.0021.53ATOM1287CBILE36814.04712.09513.6491.0022.94ATOM1288CG2ILE36813.17110.86713.5501.0022.23ATOM1289CG1ILE36815.49911.73513.3081.0024.46ATOM1290CD1ILE36815.71911.30911.8961.0027.21ATOM1291CILE36812.18313.72213.2311.0022.51ATOM1292OILE36811.83013.50114.3931.0021.63ATOM1293NSER36911.44614.42412.3701.0022.24ATOM1294CASER36910.15514.98612.7501.0024.12ATOM1295CBSER36910.06316.44912.3321.0024.27ATOM1296OGSER3698.74516.92912.5281.0026.59ATOM1297CSER3699.01114.22112.1071.0025.22ATOM1298OSER3698.92114.14010.8841.0023.14ATOM1299NPRO3708.11713.64612.9291.0027.45ATOM1300CDPRO3708.16913.55314.4021.0028.35ATOM1301CAPRO3706.98112.88812.3931.0028.35ATOM1302CBPRO3706.48812.10513.6071.0028.25ATOM1303CGPRO3706.76513.05414.7461.0029.61ATOM1304CPRO3705.90613.79111.8121.0029.35ATOM1305OPRO3704.92013.31011.2541.0029.26ATOM1306NASP3716.10715.09611.9441.0029.51ATOM1307CAASP3715.15116.07411.4501.0030.84ATOM1308CBASP3715.13217.29612.3771.0032.99ATOM1309CGASP3714.61616.96213.7651.0035.86ATOM1310OD1ASP3713.50816.39013.8531.0036.71ATOM1311OD2ASP3715.31117.27014.7631.0037.76ATOM1312CASP3715.35516.54910.0071.0029.75ATOM1313OASP3714.51517.2769.4841.0030.14ATOM1314NARG3726.45516.1629.3641.0028.07ATOM1315CAARG3726.69416.5977.9881.0026.59ATOM1316CBARG3728.03016.0757.4581.0025.22ATOM1317CGARG3729.25216.4308.2911.0023.03ATOM1318CDARG3729.41217.9268.4861.0022.25ATOM1319MEARG37210.73218.2099.0491.0021.70ATOM1320CZARG37211.16019.4129.4121.0021.40ATOM1321NH1ARG37210.37420.4729.2781.0019.74ATOM1322NH2ARG37212.37819.5479.9151.0019.59ATOM1323CARG3725.59016.0797.0811.0027.64ATOM1324OARG3725.18614.9177.1721.0026.49ATOM1325NALA3735.12016.9436.1931.0027.44ATOM1326CAALA3734.07416.5635.2591.0027.38ATOM1327GBALA3733.60317.7894.5081.0028.35ATOM1328CALA3734.58515.5044.2761.0026.33ATOM1329OALA3735.77015.4643.9451.0026.14ATOM1330NTRP3743.68114.6373.8301.0026.51ATOM1331CATRP3743.98713.5822.8561.0025.94ATOM1332CBTRP3744.79514.1531.6741.0028.23ATOM1333CGTRP3744.23115.4351.0471.0030.91ATOM1334CD2TRP3743.11215.5430.1461.0031.01ATOM1335CE2TRP3742.93616.922−0.1441.0031.51ATOM1336CE3TRP3742.24014.614−0.4381.0030.75ATOM1337CD1TRP3744.67616.7181.2521.0031.80ATOM1338NB1TRP3743.90317.6140.5411.0031.78ATOM1339CZ2TRP3741.92017.390−0.9981.0031.60ATOM1340CZ3TRP3741.22315.082−1.2891.0032.14ATOM1341CH2TRP3741.07516.458−1.5561.0031.37ATOM1342CTRP3744.69012.3103.3651.0024.31ATOM1343OTRP3744.92611.3842.5881.0023.56ATOM1344NLEU3755.03912.2584.6481.0024.62ATOM1345CALEU3755.69811.0705.1851.0024.04ATOM1346CBLEU3756.07411.2826.6571.0024.87ATOM1347CGLEU3757.25612.1947.0221.0024.99ATOM1348CD1LEU3757.42212.2108.5421.0025.00ATOM1349CD2LEU3758.54311.6866.3671.0025.29ATOM1350CLEU3754.7699.8535.0651.0023.50ATOM1351OLEU3753.5849.9465.3661.0023.84ATOM1352NLEU3765.3188.7214.6321.0023.94ATOM1353CALEU3764.5407.4894.4111.0024.75ATOM1354CBLEU3765.2026.5953.4231.0024.43ATOM1355CGLEU3765.2687.1722.0011.0026.18ATOM1356CD1LEU3766.1606.2961.1241.0027.91ATOM1357CD2LEU3763.8587.2601.4151.0026.56ATOM1358CLEU3764.3556.7115.7831.0025.66ATOM1359OLEU3763.3176.0796.0021.0024.55ATOM1360NGLU3775.3596.7586.6541.0026.36ATOM1361CAGLU3775.2846.0637.9381.0027.47ATOM1362CBGLU3776.2614.8787.9471.0029.08ATOM1363CGGLU3775.9593.8406.8751.0030.40ATOM1364CDGLU3776.7732.5747.0101.0032.62ATOM1365OE1GLU3777.9812.5786.7041.0033.66ATOM1366OE2GLU3776.1971.5567.4281.0033.92ATOM1367CGLU3775.6027.0379.0771.0027.62ATOM1368OGLU3776.6196.9029.7621.0027.21ATOM1369NPRO3784.7288.0359.2951.0027.83ATOM1370CDPRO3783.4838.3298.5611.0027.90ATOM1371CAPRO3784.9519.02010.3581.0028.17ATOM1372CBPRO3783.79410.00410.1671.0029.14ATOM1373CGPRO3782.7029.1439.5641.0028.27ATOM1374CPRO3785.0158.45811.7761.0029.36ATOM1375OPRO3785.6559.05012.6491.0028.11ATOM1376NARG3794.3497.32812.0081.0028.75ATOM1377CAARG3794.3396.71413.3311.0030.40ATOM1378CBARG3793.3275.55113.3661.0032.82ATOM1379CGARG3792.3615.55414.5591.0038.05ATOM1380CDARG3793.0095.10215.8881.0042.49ATOM1381NBARG3793.3796.21616.7791.0045.57ATOM1382CZARG3793.8676.07118.0141.0047.28ATOM1383NH1ARG3794.0624.85818.5301.0048.40ATOM1384NH2ARG3794.1457.14218.7521.0048.86ATOM1385CARG3795.7416.19913.6521.0029.02ATOM1386OARG3796.2306.33414.7731.0029.03ATOM1387NLYS3806.3775.61112.6471.0028.46ATOM1388CALYS3807.7065.05812.7911.0029.03ATOM1389CBLYS3808.1094.39111.4811.0030.34ATOM1390CGLYS3809.0863.25411.6211.0033.47ATOM1391CDLYS3809.0802.35310.3791.0034.27ATOM1392CELYS3807.7391.64710.1961.0035.69ATOM1393HZLYS3807.8140.5659.1621.0037.30ATOM1394CLYS3808.6576.19613.1371.0029.26ATOM1395OLYS3809.5286.04913.9991.0030.09ATOM1396NVAL3818.4807.33012.4661.0027.49ATOM1397CAVAL3819.3148.50112.7131.0027.12ATOM1398CBVAL3819.0549.61711.6631.0026.02ATOM1399CG1VAL3819.82110.88812.0381.0025.31ATOM1400CG2VAL3819.4949.14010.2801.0025.42ATOM1401CVAL3819.0149.04714.1041.0027.48ATOM1402OVAL3819.9149.47814.8301.0026.45ATOM1403NGLN3827.7439.01414.4751.0028.11ATOM1404CAGLN3827.3249.50815.7751.0029.95ATOM1405CBGLN3825.8039.50515.8731.0031.75ATOM1406CGGLN3825.30210.01117.2021.0035.79ATOM1407CDGLN3823.88610.50117.1171.0038.98ATOM1408OE1GLN3822.9789.76116.7111.0040.59ATOM1409NE2GLN3823.67711.76517.4871.0040.58ATOM1410CGLN3827.9078.70716.9311.0029.66ATOM1411OGLN3828.3239.27817.9431.0028.76ATOM1412NLYS3837.9227.38516.7761.0029.16ATOM1413CALYS3838.4546.49117.7991.0029.20ATOM1414CBLYS3838.3035.02717.3691.0030.44ATOM1415CGLYS3836.8604.50317.3261.0033.92ATOM1416CDLYS3836.8103.14916.6271.0037.33ATOM1417CELYS3835.4862.41916.8371.0039.20ATOM1418NZLYS3835.4391.66518.1351.0040.75ATOM1419CLYS3839.9286.78518.0551.0028.39ATOM1420OLYS38310.3706.78119.2021.0028.89ATOM1421NLEU38410.6927.01916.9901.0026.11ATOM1422CALEU38412.1177.32417.1381.0025.71ATOM1423CBLEU38412.8297.23515.7781.0023.95ATOM1424CGLEU38414.3327.53615.7181.0022.17ATOM1425CD1LEU38415.1026.66116.7191.0024.02ATOM1426CD2LEU38414.8337.28514.2991.0021.00ATOM1427CLEU38412.3308.71117.7601.0025.43ATOM1428OLEU38413.1578.86718.6631.0025.70ATOM1429NGLN38511.5919.71417.2941.0024.38ATOM1430CAGLN38511.74811.05417.8461.0024.43ATOM1431CBGLN38510.81912.07217.1671.0024.78ATOM1432CGGLN38511.26013.50317.4591.0022.10ATOM1433CDGLN38510.22114.56117.1351.0023.15ATOM1434OE1GLN38510.52815.56916.4981.0024.07ATOM1435NE2GLN3858.93614.35017.5921.0019.99ATOM1436CGLN38511.44911.04019.3471.0024.85ATOM1437OGLN38512.10111.73120.1251.0023.88ATOM1438NGLU38610.44910.26519.7451.0025.17ATOM1439CAGLU38610.09310.17021.1591.0027.06ATOM1440CBGLU3868.9029.23721.3551.0030.30ATOM1441CGGLU3867.5819.95121.5781.0036.42ATOM1442CDGLU3866.4708.96621.8781.0040.38ATOM1443OE1GLU3865.9978.30920.9231.0042.90ATOM1444OE2GLU3866.0948.82823.0681.0043.27ATOM1445CGLU38611.2719.66121.9781.0025.28ATOM1446OGLU38611.56310.19823.0441.0025.32ATOM1447NLYS38711.9328.61921.4761.0023.39ATOM1448CALYS38713.0888.03822.1481.0024.19ATOM1449CBLYS38713.5326.76921.4341.0024.48ATOM1450CGLYS38712.5265.64521.5441.0025.85ATOM1451CDLYS38712.8494.51220.6051.0026.31ATOM1452CELYS38711.7513.47720.6561.0025.95ATOM1453NZLYS38711.9502.44819.6201.0027.79ATOM1454CLYS38714.2449.03122.1911.0024.21ATOM1455OLYS38714.9729.10423.1751.0021.82ATOM1456NILE38814.4109.78321.1091.0023.57ATOM1457CAILE38815.46510.78621.0331.0023.44ATOM1458CBILE38815.48411.46319.6371.0021.69ATOM1459CG2ILE38816.39412.67819.6461.0022.46ATOM1460CG1ILE38815.93610.44918.5881.0023.21ATOM1461CD1ILE38815.98711.00217.1861.0023.27ATOM1462CILE38815.23411.84022.1131.0022.84ATOM1463OILE38816.14512.17322.8721.0022.21ATOM1464NTYR38914.00912.35122.1981.0022.43ATOM1465CATYR38913.69513.36323.1971.0024.16ATOM1466CBTYR38912.26813.86823.0031.0025.05ATOM1467CGTYR38912.16414.99622.0001.0026.11ATOM1468CD1TYR38911.10315.05721.0931.0026.57ATOM1469CE1TYR38910.97116.12420.2031.0025.71ATOM1470CD2TYR38913.10116.03721.9901.0028.12ATOM1471CE2TYR38912.97517.11521.1021.0027.45ATOM1472CZTYR38911.90617.14920.2151.0026.96ATOM1473OHTYR38911.75418.21819.3561.0026.94ATOM1474CTYR38913.87612.80224.6071.0024.83ATOM1475OTYR38914.33713.50225.5031.0024.78ATOM1476NPHE39013.51411.53724.7941.0025.27ATOM1477CAPHE39013.67210.90826.1001.0027.07ATOM1478CBPHE39013.1509.46926.0701.0029.52ATOM1479CGPHE39011.7109.33126.4991.0033.25ATOM1480CD1PHE39010.8398.48225.8071.0034.80ATOM1481CD2PHE39011.23010.02927.6091.0034.21ATOM1482CE1PHE3909.4998.32526.2081.0035.97ATOM1483CE2PHE3909.8959.88228.0251.0037.03ATOM1484CZPHE3909.0279.02527.3191.0035.82ATOM1485CPHE39015.15610.92926.4511.0025.45ATOM1486OPHE39015.53111.22727.5841.0023.68ATOM1487NALA39115.99110.62525.4611.0024.65ATOM1488CAALA39117.43210.62725.6581.0024.20ATOM1489CBALA39118.14110.11624.4141.0024.05ATOM1490CALA39117.90712.03625.9891.0024.18ATOM1491OALA39118.65012.23226.9511.0025.43ATOM1492NLEU39217.46513.01425.2011.0024.17ATOM1493CALEU39217.85714.40225.4101.0023.73ATOM1494CBLEU39217.17815.30924.3751.0023.42ATOM1495CGLEU39217.43216.81524.5101.0021.24ATOM1496CD1LEU39218.92817.09724.4231.0021.69ATOM1497CD2LEU39216.67117.57123.4231.0022.29ATOM1498CLEU39217.50614.86826.8191.0025.25ATOM1499OLEU39218.29315.54927.4741.0024.27ATOM1500NGLN39316.32314.48527.2881.0025.02ATOM1501CAGLN39315.86414.87328.6141.0026.69ATOM1502CBGLN39314.43914.36628.8181.0029.39ATOM1503CGGLN39313.77314.86530.0741.0034.04ATOM1504CDGLN39312.29414.56930.0791.0036.82ATOM1505OE1GLN39311.88013.41129.9961.0037.30ATOM1506NE2GLN39311.48415.61730.1671.0038.82ATOM1507CGLN39316.78314.34929.7241.0026.46ATOM1508OGLN39317.01915.04030.7101.0025.57ATOM1509NHIS39417.28713.12829.5721.0025.89ATOM1510CAHIS39418.19012.55930.5691.0026.72ATOM1511CBHIS39418.31411.04930.3751.0027.82ATOM1512CGHIS39417.08710.28930.7761.0031.60ATOM1513CD2HIS39415.9949.92730.0651.0031.53ATOM1514ND1HIS39416.8739.84132.0631.0033.22ATOM1515CE1HIS39415.7029.23832.1271.0033.60ATOM1516NE2HIS39415.1469.27630.9291.0034.06ATOM1517CHIS39419.56713.20830.4911.0025.56ATOM1518OHIS39420.15513.55231.5131.0025.72ATOM1519NVAL39520.08213.38529.2741.0025.55ATOM1520CAVAL39521.40213.99329.0941.0024.89ATOM1521CBVAL39521.82113.99227.5991.0025.87ATOM1522CG1VAL39523.09414.81527.3991.0025.30ATOM1523CG2VAL39522.05612.55427.1341.0025.17ATOM1524CVAL39521.46115.42629.6331.0025.38ATOM1525OVAL39522.47615.84730.1851.0023.83ATOM1526NILE39620.36616.16229.4881.0024.76ATOM1527CAILE39620.31017.54229.9561.0025.56ATOM1528CBILE39618.95318.18029.5881.0025.31ATOM1529CG2ILE39618.72519.46530.3821.0024.55ATOM1530CG1ILE39618.91018.46528.0801.0024.97ATOM1531CD1ILE39617.55618.98927.5931.0024.29ATOM1532CILE39620.53117.63531.4711.0028.65ATOM1533OILE39621.13418.58331.9601.0028.05ATOM1534NGLN39720.04616.63932.2031.0031.32ATOM1535CAGLN39720.19116.60933.6561.0035.38ATOM1536CBGLN39719.47215.39334.2211.0036.34ATOM1537CGGLN39718.05615.24333.7521.0039.24ATOM1538CDGLN39717.38714.03834.3821.0042.16ATOM1539OE1GLN39717.99512.97134.5221.0042.62ATOM1540NE2GLN39716.12514.19534.7551.0043.91ATOM1541CGLN39721.64016.57734.1431.0037.04ATOM1542OGLN39721.93617.04935.2401.0037.11ATOM1543NLYS39822.53315.99333.3501.0039.23ATOM1544CALYS39823.94515.91533.7331.0042.23ATOM1545CBLYS39824.74215.08932.7201.0040.46ATOM1546CGLYS39824.19313.68932.4761.0039.92ATOM1547CDLYS39825.17012.83331.6751.0039.62ATOM1548CELYS39825.43013.43430.2861.0039.22ATOM1549NZLYS39826.36212.59629.4841.0037.98ATOM1550CLYS39824.55717.30633.8181.0044.28ATOM1551OLYS39825.54317.53534.5291.0044.44ATOM1552NASN39923.96418.24133.0911.0045.83ATOM1553CAASN39924.46919.59533.0631.0047.39ATOM1554CBASN39924.73419.96731.6041.0047.57ATOM1555CGASN39925.34818.80730.8031.0047.79ATOM1556OD1ASN39926.50518.43431.0101.0047.93ATOM1557ND2ASN39924.56418.22629.8961.0048.24ATOM1558CASN39923.47420.56033.7101.0049.01ATOM1559OASN39923.43120.71734.9371.0049.34ATOM1560NHIS40022.67121.18632.8611.0050.43ATOM1561CAHIS40021.65522.16033.2401.0052.29ATOM1562CBHIS40020.73722.34932.0461.0051.08ATOM1563CGHIS40021.47522.34430.7501.0050.35ATOM1564CD2HIS40021.65321.36829.8321.0050.24ATOM1565ND1HIS40022.21923.41930.3161.0050.79ATOM1566CE1HIS40022.82323.10229.1831.0050.91ATOM1567NE2HIS40022.49521.86228.8711.0049.91ATOM1568CHIS40020.83921.78234.4671.0054.62ATOM1569OHIS40019.88121.00634.3691.0054.65ATOM1570NLEU40121.21122.34335.6181.0056.91ATOM1571CALEU40120.48722.06136.8541.0059.10ATOM1572CBLEU40121.30622.46938.0811.0059.50ATOM1573CGLEU40121.08321.49039.2441.0060.29ATOM1574CD1LEU40119.67121.62639.7941.0060.01ATOM1575CD2LEU40121.31720.06238.7481.0059.79ATOM1576CLEU40119.22422.89036.7291.0060.18ATOM1577OLEU40119.27524.01736.2201.0061.06ATOM1578NASP40218.09722.34137.1881.0060.81ATOM1579CAASP40216.81423.00137.0161.0061.03ATOM1580CBASP40216.76624.37137.7111.0062.09ATOM1581CGASP40216.40924.25639.2051.0063.42ATOM1582OD1ASP40216.94023.34239.8831.0063.79ATOM1583OD2ASP40215.60925.07639.7161.0063.96ATOM1584CASP40216.83623.09935.4991.0060.63ATOM1585OASP40217.62122.37534.8641.0061.17ATOM1586NASP40316.03523.95034.8821.0059.71ATOM1587CAASP40316.08323.94333.4301.0057.97ATOM1588CBASP40315.96922.50232.9441.0057.91ATOM1589CGASP40314.74921.79933.5381.0058.27ATOM1590OD1ASP40313.78921.50032.7851.0057.61ATOM1591OD2ASP40314.74721.57034.7741.0057.74ATOM1592CASP40315.02524.71932.7031.0056.47ATOM1593OASP40315.04225.94732.6311.0056.67ATOM1594NGLU40414.09723.93632.1571.0054.01ATOM1595CAGLU40413.02124.42231.3191.0050.92ATOM1596CBGLU40412.78825.91731.5541.0052.53ATOM1597CGGLU40411.50026.49230.9941.0055.75ATOM1598CDGLU40411.23027.88931.5371.0057.67ATOM1599OE1GLU40410.21128.50331.1341.0058.54ATOM1600OE2GLU40412.04128.37132.3751.0058.20ATOM1601CGLU40413.71424.17129.9771.0047.15ATOM1602OGLU40413.12124.30028.9071.0046.59ATOM1603NTHR40514.98623.77430.0701.0043.07ATOM1604CATHR40515.81523.49228.8951.0038.65ATOM1605CBTHR40517.12222.73529.2881.0038.43ATOM1606OG1THR40517.95023.59830.0831.0036.75ATOM1607CG2THR40517.91522.33028.0361.0037.77ATOM1608CTHR40515.10122.71227.7911.0035.86ATOM1609OTHR40514.85923.25826.7211.0033.56ATOM1610NLEU40614.74921.44928.0391.0034.04ATOM1611CALEU40614.08320.66827.0001.0032.51ATOM1612CBLEU40613.65319.29027.5161.0032.98ATOM1613CGLEU40613.75818.13726.5001.0031.34ATOM1614CD1LEU40612.66017.12226.7731.0032.45ATOM1615CD2LEU40613.64518.64425.0771.0032.35ATOM1616CLEU40612.85621.39526.4561.0031.91ATOM1617OLEU40612.62521.41425.2531.0030.54ATOM1618NALA40712.07021.98827.3481.0032.12ATOM1619CAALA40710.87922.72026.9311.0031.85ATOM1620CBALA40710.07823.15028.1461.0031.21ATOM1621CALA40711.24623.94226.0841.0031.46ATOM1622OALA40710.58424.22125.0931.0031.62ATOM1623NLYS40812.29624.66726.4731.0031.28ATOM1624CALYS40812.72325.84925.7181.0030.77ATOM1625CBLYS40813.79426.63526.4811.0033.47ATOM1626CGLYS40813.27927.31027.7471.0035.82ATOM1627CDLYS40814.33228.21828.3531.0036.77ATOM1628CELYS40813.74729.01129.5221.0038.42ATOM1629NZLYS40814.71929.99930.0881.0039.51ATOM1630CLYS40813.26325.46224.3511.0028.18ATOM1631OLYS40813.15826.22923.3961.0027.16ATOM1632NLEU40913.85824.27624.2651.0027.09ATOM1633CALEU40914.38723.79322.9941.0026.20ATOM1634CBLEU40915.24622.54623.2101.0024.61ATOM1635CGLEU40916.60822.79323.8441.0025.33ATOM1636CD1LEU40917.34721.46524.0181.0023.27ATOM1637CD2LEU40917.39923.75722.9571.0025.46ATOM1638CLEU40913.22823.46222.0571.0026.11ATOM1639OLEU40913.18423.92820.9161.0025.38ATOM1640NILE41012.28922.65722.5481.0025.80ATOM1641CAILE41011.13022.26321.7501.0027.11ATOM1642CBILE41010.21221.30922.5561.0027.55ATOM1643CG2ILE4108.83121.22521.9151.0029.14ATOM1644CG1ILE41010.86219.92522.6401.0028.88ATOM1645CD1ILE41010.22718.99923.6721.0029.04ATOM1646CILE41010.32423.47721.2711.0026.54ATOM1647OILE4109.80123.48320.1571.0027.28ATOM1648NALA41110.24024.50422.1081.0026.52ATOM1649CAALA4119.50125.71621.7621.0027.27ATOM1650CBALA4119.38826.61822.9821.0028.31ATOM1651CALA41110.18726.47320.6181.0028.07ATOM1652OALA4119.60027.37920.0261.0027.10ATOM1653KLYS41211.42626.09520.3101.0027.07ATOM1654CALYS41212.17526.75119.2441.0028.19ATOM1655CBLYS41213.68026.75619.5791.0028.62ATOM1656CGLYS41214.06727.69420.7281.0030.34ATOM1657CDLYS41215.55927.61521.0421.0031.67ATOM1658CELYS41215.95028.51422.2151.0033.03ATOM1659HZLYS41215.79729.98521.9641.0035.05ATOM1660CLYS41211.95526.11717.8641.0027.51ATOM1661OLYS41212.31626.70816.8471.0027.32ATOM1662NILE41311.36324.92617.8341.0026.06ATOM1663CAILE41311.10524.20216.5881.0026.80ATOM1664CBILE41310.22022.93916.8411.0027.43ATOM1665CG2ILE4139.88122.24715.5231.0027.29ATOM1666CG1ILE41310.94521.95817.7701.0028.37ATOM1667CD1ILE41312.12121.25417.1481.0029.37ATOM1668CILE41310.43325.05715.5191.0026.56ATOM1669OILE41310.86425.07614.3721.0026.28ATOM1670NPRO4149.35925.77515.8821.0027.37ATOM1671CDPRO4148.70025.85717.1981.0026.88ATOM1672CAPRO4148.66926.61414.8971.0026.65ATOM1673CBPRO4147.42727.08015.6581.0027.87ATOM1674CGPRO4147.90327.12917.0701.0029.01ATOM1675CPRO4149.52527.77114.3741.0025.68ATOM1676OPRO4149.44828.12613.2011.0027.18ATOM1677NTHR41510.35228.34215.2411.0025.08ATOM1678CATHR41511.22629.44814.8501.0025.70ATOM1679CBTHR41511.94430.02816.0891.0027.08ATOM1680OG1THR41510.96430.40617.0601.0027.92ATOM1681CG2THR41512.76831.25015.7271.0026.93ATOM1682CTHR41512.26028.95413.8251.0023.76ATOM1683OTHR41512.54629.62412.8391.0023.92ATOM1684NILE41612.80127.76814.0721.0022.76ATOM1685CAILE41613.78027.15813.1841.0021.78ATOM1686CBILE41614.17525.76013.7111.0022.29ATOM1687CG2ILE41614.92124.97612.6481.0021.98ATOM1688CG1ILE41615.01225.91814.9791.0020.99ATOM1689CD1ILE41615.19024.63415.7761.0022.24ATOM1690CILE41613.18727.04111.7851.0020.31ATOM1691OILE41613.79027.45410.7971.0019.18ATOM1692NTHR41711.98826.48011.7101.0020.67ATOM1693CATHR41711.32826.31710.4321.0020.39ATOM1694CBTHR41710.04825.50810.6021.0021.40ATOM1695OG1THR41710.39024.22811.1471.0020.70ATOM1696CG2THR4179.35125.3139.2571.0019.07ATOM1697CTHR41711.02527.6619.7851.0020.61ATOM1698OTHR41711.11827.7958.5701.0021.29ATOM1699NALA41810.67428.65110.6051.0021.09ATOM1700CAALA41810.36729.98710.1181.0020.90ATOM1701CBALA4189.95630.88011.2731.0021.36ATOM1702CALA41811.57330.5929.4041.0021.24ATOM1703OALA41811.44131.1578.3211.0019.90ATOM1704NVAL41912.74730.45710.0151.0021.50ATOM1705CAVAL41913.97530.9959.4401.0021.76ATOM1706CBVAL41915.17030.79710.4061.0020.86ATOM1707CG1VAL41916.49131.1469.7131.0022.17ATOM1708CG2VAL41914.96931.65511.6481.0023.28ATOM1709CVAL41914.28230.3288.1041.0021.71ATOM1710OVAL41914.58630.9977.1201.0021.28ATOM1711NCYS42014.18029.0068.0651.0020.93ATOM1712CACYS42014.46728.2826.8401.0022.24ATOM1713CBCYS42014.56026.7827.1371.0020.03ATOM1714SGCYS42015.99426.3938.1771.0021.62ATOM1715CCYS42013.46228.5735.7241.0022.17ATOM1716OCYS42013.81528.5604.5451.0022.39ATOM1717NASN42112.21328.8436.0901.0022.88ATOM1718CAASN42111.21329.1655.0831.0023.16ATOM1719CBASN4219.80329.1895.6861.0024.82ATOM1720CGASN4219.25427.7975.9451.0026.54ATOM1721OD1ASN4219.69126.8215.3321.0028.43ATOM1722ND2ASN4218.27427.7036.8411.0028.17ATOM1723CASN42111.54830.5394.5071.0022.83ATOM1724OASN42111.37230.7833.3111.0023.42ATOM1725NLEU42212.02631.4385.3621.0021.51ATOM1726CALEU42212.39432.7734.9121.0021.12ATOM1727CBLEU42212.81433.6576.0941.0020.93ATOM1728CGLEU42213.10635.1175.7241.0022.12ATOM1729CD1LEU42211.91435.7084.9981.0023.58ATOM1730CD2LEU42213.42035.9196.9681.0021.92ATOM1731CLEU42213.53932.6513.9091.0020.79ATOM1732OLEU42213.58933.3852.9241.0020.16ATOM1733NHIS42314.45731.7214.1621.0020.32ATOM1734CAHIS42315.56931.4963.2461.0019.09ATOM1735CBHIS42316.48030.3773.7741.0019.51ATOM1736CGHIS42317.35729.7572.7261.0020.42ATOM1737CD2HIS42318.56030.1322.2331.0022.15ATOM1738ND1HIS42317.00228.6172.0371.0019.93ATOM1739CE1HIS42317.94528.3171.1641.0021.28ATOM1740NE2HIS42318.90329.2211.2611.0023.18ATOM1741CHIS42314.99131.1141.8871.0020.06ATOM1742OHIS42315.40631.6330.8541.0019.48ATOM1743NGLY42414.02530.2021.8971.0020.89ATOM1744CAGLY42413.40929.7790.6561.0021.77ATOM1745CGLY42412.74730.948−0.0451.0022.46ATOM1746OGLY42412.85431.092−1.2601.0022.28ATOM1747NGLU42512.05531.7810.7231.0023.68ATOM1748CAGLU42511.38832.9440.1561.0026.30ATOM1749CBGLU42510.65433.7141.2541.0029.71ATOM1750CGGLU4259.43832.9871.8071.0034.81ATOM1751CDGLU4258.84033.7083.0001.0039.53ATOM1752OE1GLU4258.73234.9602.9401.0040.10ATOM1753OE2GLU4258.47133.0263.9921.0042.79ATOM1754CGLU42512.38033.862−0.5531.0025.74ATOM1755OGLU42512.16634.228−1.7081.0026.36ATOM1756NLYS42613.46834.2210.1251.0025.26ATOM1757CALYS42614.48435.094−0.4701.0025.80ATOM1758CBLYS42615.61035.3760.5311.0025.12ATOM1759CGLYS42615.15036.1151.7751.0028.49ATOM1760CDLYS42614.48937.4451.4151.0029.27ATOM1761CELYS42613.99538.1482.6661.0032.12ATOM1762NZLYS42613.23539.4112.3901.0031.15ATOM1763CLYS42615.08334.497−1.7331.0025.06ATOM1764OLYS42615.36335.209−2.7031.0024.27ATOM1765NLEU42715.27833.183−1.7171.0025.20ATOM1766CALEU42715.84832.480−2.8571.0026.06ATOM1767CBLEU42716.16531.032−2.4731.0025.95ATOM1768CGLEU42716.58230.058−3.5811.0027.66ATOM1769CD1LEU42717.71830.638−4.4151.0026.38ATOM1770CD2LEU42717.00228.740−2.9401.0027.07ATOM1771CLEU42714.92232.523−4.0721.0026.54ATOM1772OLEU42715.38332.716−5.1941.0026.46ATOM1773NGLN42813.62232.369−3.8471.0027.45ATOM1774CAGLN42812.65332.399−4.9421.0029.19ATOM1775CBGLN42811.24732.108−4.4161.0032.05ATOM1776CGGLN42811.17230.852−3.5611.0036.92ATOM1777CDGLN42812.00929.714−4.1391.0039.47ATOM1778OE1GLN42811.94629.442−5.3451.0041.41ATOM1779NE2GLN42812.78829.034−3.2811.0037.83ATOM1780CGLN42812.65433.736−5.6751.0028.90ATOM1781OGLN42812.46633.780−6.8891.0028.50ATOM1782NVAL42912.84434.826−4.9381.0028.63ATOM1783CAVAL42912.89336.145−5.5511.0029.18ATOM1784CBVAL42912.70837.272−4.5151.0029.49ATOM1785CG1VAL42912.78938.632−5.2151.0030.49ATOM1786CG2VAL42911.36237.126−3.8241.0030.87ATOM1787CVAL42914.26036.297−6.2101.0028.70ATOM1788OVAL42914.39836.924−7.2671.0027.69ATOM1789NPHE43015.27935.723−5.5841.0028.04ATOM1790CAPHE43016.60135.793−6.1771.0028.41ATOM1791CBPHE43017.63335.074−5.3171.0027.09ATOM1792CGPHE43019.02135.157−5.8721.0027.44ATOM1793CD1PHE43019.77736.314−5.7111.0027.34ATOM1794CD2PHE43019.55334.096−6.6021.0026.42ATOM1795CE1PHE43021.04936.415−6.2741.0027.80ATOM1796CE2PHE43020.80734.182−7.1661.0027.06ATOM1797CZPHE43021.56435.346−7.0041.0027.26ATOM1798CPHE43016.54935.120−7.5531.0028.91ATOM1799OPHE43017.10435.641−8.5241.0028.87ATOM1800NLYS43115.88633.964−7.6221.0029.85ATOM1801CALYS43115.76633.212−8.8741.0032.68ATOM1802CBLYS43114.97631.906−8.6701.0033.56ATOM1803CGLYS43114.83231.090−9.9701.0037.44ATOM1804CDLYS43113.61730.145−9.9771.0039.34ATOM1805CELYS43113.99728.714−9.6181.0041.84ATOM1806NZLYS43114.93728.127−10.6211.0042.78ATOM1807CLYS43115.07734.053−9.9441.0033.57ATOM1808OLYS43115.41533.958−11.1251.0033.07ATOM1809NGLN43214.10334.865−9.5361.0034.34ATOM1810CAGLN43213.39235.728−10.4841.0035.91ATOM1811CBGLN43212.35336.589−9.7681.0038.08ATOM1812CGGLN43211.09135.901−9.3031.0039.88ATOM1813CDGLN43210.12336.910−8.6841.0041.50ATOM1814OE1GLN43210.38837.471−7.6171.0040.92ATOM1815NE2GLN4329.01137.170−9.3721.0042.35ATOM1816CGLN43214.36236.676−11.1821.0035.12ATOM1817OGLN43214.35836.804−12.4081.0035.26ATOM1818NSER43315.18037.347−10.3771.0034.32ATOM1819CASER43316.15638.313−10.8681.0034.30ATOM1820CBSER43316.60839.220−9.7181.0033.92ATOM1821OGSER43315.60540.165−9.3921.0035.35ATOM1822CSER43317.38637.707−11.5361.0033.58ATOM1823OSER43317.94838.298−12.4581.0033.32ATOM1824NHIS43417.80936.537−11.0711.0033.33ATOM1825CAHIS43418.99035.890−11.6351.0034.01ATOM1826CBHIS43420.18436.077−10.6971.0034.09ATOM1827CGHIS43420.41837.498−10.2991.0034.93ATOM1828CD2HIS43421.19538.462−10.8491.0035.03ATOM1829ND1HIS43419.77638.087−9.2321.0035.41ATOM1830CE1HIS43420.14739.351−9.1401.0035.21ATOM1831NE2HIS43421.00739.604−10.1101.0036.62ATOM1832CHIS43418.77134.405−11.8831.0034.38ATOM1833OHIS43419.34133.561−11.1931.0033.93ATOM1834NPRO43517.93834.064−12.8761.0034.98ATOM1835CDPRO43517.18234.919−13.8051.0035.01ATOM1836CAPRO43517.68932.650−13.1581.0035.44ATOM1837CBPRO43516.60732.695−14.2371.0035.29ATOM1838CGPRO43516.91633.963−14.9621.0035.40ATOM1839CPRO43518.91531.882−13.6131.0036.20ATOM1840OPRO43519.12230.758−13.1721.0035.55ATOM1841NASP43619.73332.480−14.4811.0037.54ATOM1842CAASP43620.91931.785−14.9801.0040.08ATOM1843CBASP43621.63432.607−16.0581.0042.72ATOM1844CGASP43622.70031.794−16.8031.0045.95ATOM1845OD1ASP43622.31330.821−17.4971.0046.29ATOM1846OD2ASP43623.91432.119−16.6951.0047.67ATOM1847CASP43621.91831.423−13.8861.0039.77ATOM1848OASP43622.57230.385−13.9661.0039.96ATOM1849NILE43722.04232.270−12.8671.0039.31ATOM1850CAILE43722.97231.999−11.7751.0038.61ATOM1851CBILE43723.09633.227−10.8061.0039.13ATOM1852CG2ILE43723.86432.842−9.5471.0039.06ATOM1853CG1ILE43723.84834.378−11.4911.0039.49ATOM1854CD1ILE43723.12434.982−12.6811.0041.59ATOM1855CILE43722.53830.757−10.9951.0038.26ATOM1856OILE43723.35029.858−10.7451.0037.65ATOM1857NVAL43821.25530.692−10.6411.0037.18ATOM1858CAVAL43820.72729.566−9.8851.0037.56ATOM1859CBVAL43819.23929.785−9.4581.0037.27ATOM1860CG1VAL43818.71628.546−8.7511.0036.25ATOM1861CG2VAL43819.11630.983−8.5251.0036.28ATOM1362CVAL43820.80028.261−10.6721.0038.30ATOM1863OVAL43821.26527.246−10.1571.0037.66ATOM1864NASN43920.36828.287−11.9271.0039.10ATOM1865CAASN43920.37027.060−12.7161.0039.91ATOM1866CBASN43919.39027.189−13.8951.0041.62ATOM1867CGASN43917.93427.190−13.4451.0043.36ATOM1868OD1ASN43917.59626.609−12.4101.0044.58ATOM1869ND2ASN43917.06427.827−14.2251.0044.62ATOM1870CASN43921.71126.555−13.2191.0039.39ATOM1871OASN43921.83525.377−13.5611.0040.93ATOM1872NTHR44022.72827.406−13.2601.0039.19ATOM1873CATHR44024.01726.950−13.7771.0038.65ATOM1874CBTHR44024.28727.533−15.1811.0038.77ATOM1875OG1THR44024.89528.828−15.0571.0040.00ATOM1876CG2THR44022.98527.670−15.9551.0038.78ATOM1877CTHR44025.24827.238−12.9261.0037.59ATOM1878OTHR44026.35326.835−13.2901.0038.22ATOM1879NLEU44125.07927.940−11.8111.0035.62ATOM1880CALEU44126.22428.254−10.9651.0033.88ATOM1881CBLEU44126.49429.762−10.9711.0035.57ATOM1882CGLEU44127.00130.326−12.3041.0037.86ATOM1883CD1LEU44127.17731.837−12.1741.0038.20ATOM1884CD2LEU44128.32129.677−12.6831.0038.80ATOM1885CLEU44126.07127.763−9.5331.0031.60ATOM1886OLEU44127.06427.532−8.8391.0032.48ATOM1887NPHE44224.83127.602−9.0861.0028.10ATOM1888CAPHE44224.58727.122−7.7311.0025.29ATOM1889CBPHE44223.13527.405−7.3181.0025.99ATOM1890CGPHE44222.90928.776−6.7471.0027.30ATOM1891CD1PHE44223.83329.796−6.9371.0026.54ATOM1892CD2PHE44221.74829.047−6.0261.0027.97ATOM1893CE1PHE44223.60431.064−6.4161.0029.09ATOM1894CE2PHE44221.50830.321−5.4991.0028.50ATOM1895CZPHE44222.43831.326−5.6951.0027.97ATOM1896CPHE44224.83025.615−7.6761.0023.49ATOM1897OPHE44224.61624.907−8.6631.0021.57ATOM1898NPRO44325.30025.107−6.5251.0021.70ATOM1899CDPRO44325.75825.819−5.3161.0021.76ATOM1900CAPRO44325.53923.665−6.4141.0021.30ATOM1901CBPRO44325.88623.488−4.9401.0020.81ATOM1902CGPRO44326.61524.773−4.6191.0020.63ATOM1903CPRO44324.26322.911−6.7951.0022.58ATOM1904OPRO44323.17923.243−6.3261.0021.97ATOM1905NPRO44424.37721.893−7.6621.0024.17ATOM1906CDPRO44425.57421.463−8.4041.0024.11ATOM1907CAPRO44423.20521.117−8.0801.0024.81ATOM1908CBPRO44423.82519.970−8.8671.0025.10ATOM1909CGPRO44424.97620.652−9.5431.0025.51ATOM1910CPRO44422.31320.637−6.9331.0024.27ATOM1911OPRO44421.09320.599−7.0811.0024.40ATOM1912NLEU44522.90520.272−5.7971.0023.78ATOM1913CALEU44522.10619.807−4.6531.0023.55ATOM1914CBLEU44523.00119.218−3.5631.0022.47ATOM1915CGLEU44522.27318.815−2.2741.0021.23ATOM1916CD1LEU44521.25117.742−2.5921.0022.32ATOM1917CD2LEU44523.27318.307−1.2421.0020.86ATOM1918CLEU44521.27820.943−4.0551.0022.92ATOM1919OLEU44520.12420.757−3.6471.0021.21ATOM1920NTYR44621.88022.121−3.9981.0023.10ATOM1921CATYR44621.19723.284−3.4651.0023.29ATOM1922CBTYR44622.17124.458−3.4181.0023.30ATOM1923CGTYR44621.61125.737−2.8461.0023.78ATOM1924CD1TYR44620.89126.617−3.6471.0025.71ATOM1925CE1TYR44620.43027.835−3.1511.0025.93ATOM1926CD2TYR44621.85026.094−1.5181.0023.35ATOM1927CE2TYR44621.39427.311−1.0021.0025.61ATOM1928CZTYR44620.68828.179−1.8291.0026.53ATOM1929OHTYR44620.28129.404−1.3591.0026.63ATOM1930CTYR44619.98623.592−4.3461.0025.01ATOM1931OTYR44618.90323.896−3.8371.0026.28ATOM1932NLYS44720.16323.502−5.6641.0024.54ATOM1933CALYS44719.06323.753−6.5911.0026.44ATOM1934CBLYS44719.56623.733−8.0421.0028.07ATOM1935CGLYS44718.45823.840−9.0861.0033.16ATOM1936CDLYS44719.02523.787−10.5141.0036.54ATOM1937CELYS44717.92023.595−11.5421.0039.14ATOM1938NZLYS44718.49423.447−12.9101.0040.17ATOM1939CLYS44717.98522.680−6.4141.0025.88ATOM1940OLYS44716.79622.980−6.3671.0026.47ATOM1941NGLU44818.41721.430−6.3061.0025.85ATOM1942CAGLU44817.49820.305−6.1471.0026.71ATOM1943CBGLU44818.29018.993−6.0991.0026.95ATOM1944CGGLU44817.44817.775−5.8041.0029.45ATOM1945CDGLU44818.23916.475−5.8611.0029.93ATOM1946OE1GLU44818.78516.140−6.9351.0030.55ATOM1947OE2GLU44818.30115.773−4.8321.0030.84ATOM1948CGLU44816.63720.432−4.8941.0026.51ATOM1949OGLU44815.43020.137−4.3231.0026.27ATOM1950NLEU44917.26820.832−3.7981.0025.93ATOM1951CALEU44916.58920.981−2.5231.0026.71ATOM1952CBLEU44917.62221.017−1.3921.0026.21ATOM1953CGLEU44918.50219.788−1.1721.0026.61ATOM1954CD1LEU44919.61020.112−0.1541.0025.71ATOM1955CD2LEU44917.63318.623−0.6971.0026.71ATOM1956CLEU44915.67422.189−2.3641.0028.16ATOM1957OLEU44914.59322.064−1.7821.0028.09ATOM1958NPHE45016.09823.348−2.8761.0029.00ATOM1959CAPHE45015.33824.577−2.6921.0031.20ATOM1960CBPHE45016.22425.609−1.9931.0029.89ATOM1961CGPHE45016.88625.084−0.7571.0027.85ATOM1962CD1PHE45018.26324.862−0.7291.0027.95ATOM1963CD2PHE45016.12724.7480.3621.0028.29ATOM1964CE1PHE45018.87724.3050.4021.0027.72ATOM1965CE2PHE45016.72324.1901.4981.0027.38ATOM1966CZPHE45018.10523.9661.5181.0028.09ATOM1967CPHE45014.62525.257−3.8541.0033.41ATOM1968OPHE45013.84426.169−3.6151.0032.89ATOM1969NASN45114.88924.862−5.0961.0036.22ATOM1970CAASN45114.18525.493−6.2191.0039.47ATOM1971CBASN45115.16826.004−7.2811.0041.40ATOM1972CGASN45115.93927.245−6.8181.0043.69ATOM1973OD1ASN45115.37128.342−6.6721.0044.14ATOM1974ND2ASN45117.23827.071−6.5671.0044.76ATOM1975CASN45113.21724.509−6.8511.0040.32ATOM1976OASN45111.99324.725−6.6971.0041.43ATOM1977OXTASN45113.69623.537−7.4751.0040.86ATOM1978CBHIS69115.39313.885−4.4991.0041.85ATOM1979CGHIS69113.91814.001−4.2831.0043.67ATOM1980CD2HIS69113.15115.051−3.9121.0044.45ATOM1981ND1HIS69113.05112.954−4.5211.0044.92ATOM1982CE1HIS69111.81013.358−4.3051.0045.35ATOM1983NE2HIS69111.84314.625−3.9351.0045.49ATOM1984CHIS69116.99613.164−6.2441.0038.01ATOM1985OHIS69117.47112.469−5.3611.0038.13ATOM1986NHIS69114.68513.691−6.8641.0039.52ATOM1987CAHIS69115.81314.063−5.9561.0039.14ATOM1988NLYS69217.47513.190−7.4841.0036.76ATOM1989CALYS69218.58912.350−7.9031.0035.59ATOM1990CBLYS69218.89312.623−9.3781.0037.83ATOM1991CGLYS69219.74211.564−10.0511.0040.63ATOM1992CDLYS69219.72811.714−11.5751.0042.76ATOM1993CELYS69220.32310.472−12.2351.0043.47ATOM1994NZLYS69221.70610.196−11.7531.0043.90ATOM1995CLYS69219.87312.498−7.0801.0033.87ATOM1996OLYS69220.46711.509−6.6581.0033.35ATOM1997NILE69320.30913.729−6.8571.0032.23ATOM1998CAILE69321.53513.950−6.1131.0031.32ATOM1999CBILE69321.93015.427−6.1491.0030.80ATOM2000CG2ILE69323.26915.635−5.4401.0029.72ATOM2001CG1ILE69322.03315.873−7.6081.0031.13ATOM2002CD1ILE69322.23417.371−7.7801.0031.56ATOM2003CILE69321.43213.482−4.6781.0030.60ATOM2004OILE69322.29812.750−4.2011.0030.47ATOM2005NLEU69420.37313.894−3.9881.0030.60ATOM2006CALEU69420.18913.498−2.5991.0029.95ATOM2007CBLEU69418.90114.127−2.0491.0030.02ATOM2008CGLEU69418.57513.956−0.5651.0030.42ATOM2009CD1LEU69419.76114.3800.2891.0027.83ATOM2010CD2LEU69417.33814.782−0.2281.0029.11ATOM2011CLEU69420.13311.973−2.5301.0031.03ATOM2012OLEU69420.69211.347−1.6241.0028.47ATOM2013NHIS69519.47611.365−3.5121.0031.88ATOM2014CAHIS69519.3749.913−3.5291.0033.30ATOM2015CBHIS69518.4779.459−4.6701.0036.30ATOM2016CGHIS69517.9458.080−4.4781.0040.00ATOM2017CD2HIS69516.6837.629−4.2991.0041.54ATOM2018ND1HIS69518.7686.980−4.3641.0041.93ATOM2019CE1HIS69518.0355.910−4.1171.0042.57ATOM2020NE2HIS69516.7666.277−4.0711.0043.22ATOM2021CHIS69520.7469.260−3.6761.0033.11ATOM2022OHIS69521.0488.249−3.0401.0032.39ATOM2023NARG69621.5799.849−4.5211.0032.29ATOM2024CAARG69622.9099.322−4.7431.0030.93ATOM2025CBARG69623.60310.093−5.8671.0031.23ATOM2026CGARG69624.9849.543−6.1821.0032.75ATOM2027CDARG69625.80410.477−7.0501.0033.56ATOM2028NEARG69627.1259.909−7.3071.0035.72ATOM2029CZARG69628.09910.546−7.9501.0035.45ATOM2030NH1ARG69627.90111.782−8.3981.0035.32ATOM2031HH2ARG69629.2689.943−8.1511.0036.04ATOM2032CARG69623.7729.386−3.4801.0029.89ATOM2033OARG69624.4758.433−3.1611.0029.24ATOM2034NLEU69723.71610.509−2.7681.0029.17ATOM2035CALEU69724.51110.690−1.5571.0028.52ATOM2036CBLEU69724.36812.124−1.0461.0026.92ATOM2037CGLEU69724.69913.228−2.0531.0027.27ATOM2038CD1LEU69724.46314.602−1.4171.0025.02ATOM2039CD2LEU69726.14213.085−2.5051.0026.53ATOM2040CLEU69724.1409.712−0.4481.0029.70ATOM2041OLEU69725.0049.2580.3021.0028.66ATOM2042NLEU69822.8539.397−0.3451.0031.41ATOM2043CALEU69822.3758.4530.6611.0034.12ATOM2044CBLEU69820.8468.4720.7181.0033.23ATOM2045CGLEU69820.1349.4261.6691.0032.91ATOM2046CD1LEU69818.6809.4631.3071.0033.90ATOM2047CD2LEU69820.3028.9643.1071.0031.41ATOM2048CLEU69822.8487.0440.3151.0036.29ATOM2049OLEU69823.1596.2421.1941.0036.31ATOM2050NGLN69922.9096.760−0.9771.0039.15ATOM2051CAGLN69923.3285.450−1.4711.0042.12ATOM2052CBGLN69922.8025.239−2.8961.0043.64ATOM2053CGGLN69921.2745.140−2.9891.0045.98ATOM2054CDGLN69920.7503.781−2.5471.0047.08ATOM2055OE1GLN69921.2333.204−1.5661.0048.60ATOM2056NE2GLN69919.7473.269−3.2581.0048.36ATOM2057CGLN69924.8365.245−1.4651.0043.37ATOM2058OGLN69925.3054.126−1.6601.0043.65ATOM2059NGLU70025.5996.312−1.2601.0044.64ATOM2060CAGLU70027.0526.190−1.2501.0047.04ATOM2061CBGLU70027.7007.568−1.0951.0047.40ATOM2062CGGLU70029.2207.519−1.1571.0049.39ATOM2063CDGLU70029.7918.048−2.4611.0049.85ATOM2064OE1GLU70029.2887.680−3.5541.0049.19ATOM2065OE2GLU70030.7638.836−2.3821.0051.58ATOM2066CGLU70027.5405.255−0.1321.0048.52ATOM2067OGLU70028.4494.423−0.3861.0048.99ATOM2068OXTGLU70027.0215.3791.0011.0049.57ATOM2069OH2WAT80114.81726.9372.5871.0020.16ATOM2070OH2WAT80226.73320.6898.9171.0019.93ATOM2071OH2WAT80326.56641.07613.9141.0025.96ATOM2072OH2WAT80412.90116.6928.7221.0019.78ATOM2073OH2WAT80521.44141.0333.8381.0027.88ATOM2074OH2WAT80611.57619.80913.2801.0021.67ATOM2075OH2WAT80724.26917.52714.5661.0022.47ATOM2076OH2WAT80825.32919.487−5.5501.0038.43ATOM2077OH2WAT80928.09041.7011.9771.0027.58ATOM2078OH2WAT8101.4059.2684.0141.0028.13ATOM2079OH2WAT8117.27528.24811.7481.0033.78ATOM2080OH2WAT81224.06826.42723.3321.0029.89ATOM2081OH2WAT81314.77234.26414.6841.0025.08ATOM2082OH2WAT81412.5433.74117.0051.0029.72ATOM2083OH2WAT81530.58018.2892.2611.0031.66ATOM2084OH2WAT81636.68839.0612.2381.0031.61ATOM2085OH2WAT81711.63023.1996.8401.0031.07ATOM2086OH2WAT8182.7425.40510.2881.0030.11ATOM2087OH2WAT8191.36813.9155.0831.0035.24ATOM2088OH2WAT8203.54613.3088.7391.0032.87ATOM2089OH2WAT8210.19711.3147.6921.0031.34ATOM2090OH2WAT822−0.26512.3243.8361.0031.56ATOM2091OH2WAT82332.31741.73211.7811.0030.31ATOM2092OK2WAT82431.18822.17011.6561.0030.40ATOM2093OH2WAT82528.70824.05413.0031.0032.74ATOM2094OH2WAT82630.45124.87211.2101.0053.39ATOM2095OH2WAT83214.65919.19130.9541.0033.74ATOM2096OH2WAT8352.45812.0556.7621.0030.04ATOM2097OH2WAT8368.99622.68912.0091.0049.90ATOM2098OH2WAT83714.37524.4994.1861.0030.61ATOM2099OH2WAT8392.1304.3867.8571.0030.22ATOM2100OH2WAT84026.33916.31627.7391.0035.01ATOM2101OH2WAT8418.00121.0507.8441.0025.09ATOM2102OH2WAT84211.2183.95614.6671.0029.78ATOM2103OH2WAT84313.5383.58213.1081.0029.55ATOM2104OH2WAT84412.40122.82713.2221.0030.20ATOM2105OH2WAT84634.97940.44311.8291.0038.06ATOM2106OH2WAT8479.3886.9528.5141.0044.86ATOM2107OH2WAT8489.42432.5167.9681.0034.80ATOM2108OH2WAT84912.15225.4225.2171.0033.49ATOM2109OH2WAT85038.47945.7181.1081.0032.54ATOM2110OH2WAT85132.48927.2807.7681.0052.84ATOM2111OH2WAT85219.65117.055−9.3011.0037.88ATOM2112OH2WAT85318.74643.9213.4251.0036.94ATOM2113OH2WAT85425.43110.05726.1501.0038.06ATOM2114OH2WAT8557.13418.5404.9311.0063.81ATOM2115OH2WAT8569.61418.28818.0851.0035.99ATOM2116OH2WAT8579.96011.67424.8941.0034.82ATOM2117OH2WAT85821.67344.8462.7261.0029.09ATOM2118OH2WAT85912.420−0.5915.1721.0056.22ATOM2119OH2WAT8602.1127.55321.6761.0063.50ATOM2120OH2WAT86132.87118.50418.4451.0037.53ATOM2121OH2WAT8627.06024.6286.4571.0041.11ATOM2122OH2WAT86330.33919.80824.5621.0035.73ATOM2123OH2WAT86531.40840.456−6.9811.0028.87ATOM2124OH2WAT86616.06042.9419.7931.0044.24ATOM2125OH2WAT86712.84326.2190.9181.0035.68ATOM2126OH2WAT86837.36444.144−7.6161.0064.48ATOM2127OH2WAT8698.87520.10812.5161.0035.65ATOM2128OH2WAT87015.43922.4925.9811.0034.94ATOM2129OH2WAT87123.79542.6446.5581.0037.44ATOM2130OH2WAT87324.77736.08821.9371.0037.38ATOM2131OH2WAT87419.79135.055−15.0041.0049.00ATOM2132OH2WAT8754.88520.27810.1701.0042.95ATOM2133OH2WAT87622.38724.643−10.4361.0051.01ATOM2134OH2WAT87712.60626.960−1.5791.0038.28ATOM2135OH2WAT87829.0208.18621.4641.0034.65ATOM2136OH2WAT87919.1545.25515.8981.0045.06ATOM2137OH2WAT88023.70447.32418.4521.0068.34ATOM2138OH2WAT88128.0579.0626.6031.0044.32ATOM2139OH2WAT88343.02341.8905.7881.0038.31ATOM2140OH2WAT8847.11928.8919.0991.0032.09ATOM2141OH2WAT88517.0212.4082.7641.0045.47ATOM2142OH2WAT88623.2154.00510.1051.0032.13ATOM2143OH2WAT88715.98338.039−2.7151.0054.73ATOM2144OH2WAT8894.2053.44111.0791.0039.06ATOM2145OH2WAT89020.7919.054−7.9151.0033.22ATOM2146OH2WAT89125.3057.60226.9641.0051.43ATOM2147OH2WAT89227.4136.91914.5031.0032.31ATOM2148OH2WAT89333.55215.90812.7421.0047.40ATOM2149OH2WAT89427.17223.88329.4421.0051.19ATOM2150OH2WAT89532.21929.35018.3021.0039.52ATOM2151OH2WAT89620.0821.16210.0521.0037.15ATOM2152OH2WAT89823.9834.3845.9891.0035.18ATOM2153OH2WAT8999.78219.7800.9761.0050.23ATOM2154OH2WAT90036.40719.08220.8761.0044.97ATOM2155OH2WAT9017.40319.56714.8151.0037.37ATOM2156OH2WAT90239.71036.7721.2071.0058.27ATOM2157OH2WAT90310.18518.36015.4571.0033.56ATOM2158OH2WAT90410.26038.24411.6641.0051.98ATOM2159OH2WAT90511.58431.849−8.6141.0037.52ATOM2160OH2WAT90631.63829.686−0.2661.0032.48ATOM2161OH2WAT907−0.2064.92411.0811.0036.49ATOM2162OH2WAT90831.66529.2376.2721.0049.19ATOM2163OH2WAT909−2.41716.8009.0411.0044.02ATOM2164OH2WAT91010.94039.2616.5711.0043.92ATOM2165OH2WAT91113.0361.8661.3041.0040.13ATOM2166OH2WAT91214.5652.59315.8011.0047.21ATOM2167OH2WAT91315.96817.28931.5611.0033.25ATOM2168OH2WAT91434.33236.09617.4361.0048.32ATOM2169OH2WAT915−0.73112.5209.9731.0049.45ATOM2170OH2WAT91619.6661.57818.3491.0044.84ATOM2171OH2WAT91722.97840.12516.1791.0045.10ATOM2172OH2WAT91814.78533.81917.4971.0038.88ATOM2173OH2WAT91925.87113.595−7.6441.0045.77ATOM2174OH2WAT92025.5706.591−4.5961.0038.57ATOM2175OH2WAT92116.9742.87016.6051.0033.05ATOM2176OH2WAT92233.18145.83110.2531.0042.64ATOM2177OH2WAT92312.97532.550−12.6511.0046.09ATOM2178OH2WAT92426.96545.8950.1831.0055.12ATOM2179OH2WAT9257.62622.83618.9611.0041.09ATOM2180OH2WAT92623.41434.47223.5171.0034.89ATOM2181OH2WAT92721.72553.855−1.1071.0058.84ATOM2182OH2WAT92830.30548.9462.2861.0045.28ATOM2183OH2WAT92921.5473.5561.8531.0049.41ATOM2184OH2WAT93018.91635.911−17.2901.0054.56ATOM2185OH2WAT9317.92223.55524.9171.0041.77ATOM2185OH2WAT93222.93841.07021.1761.0038.69ATOM2187OH2WAT93334.98342.284−3.0781.0035.66ATOM2188OH2WAT93410.44529.25425.4041.0053.07ATOM2189OH2WAT93513.38522.7471.9291.0057.68ATOM2190OH2WAT93617.8001.03315.0371.0043.46ATOM2191OH2WAT93829.91923.5407.7961.0038.24ATOM2192OH2WAT93926.83729.236−6.1341.0034.00ATOM2193OH2WAT9404.2821.6898.9581.0044.18ATOM2194OH2WAT94116.57241.825−1.7501.0064.20ATOM2195OH2WAT94218.21246.7114.8031.0054.44ATOM2196OH2WAT94315.47842.8184.3351.0050.85ATOM2197OH2WAT94426.41423.8999.9891.0039.22ATOM2198OH2WAT94529.44021.1509.6111.0032.92ATOM2199OH2WAT94630.82226.5239.5871.0053.88ATOM2200OH2WAT9508.85522.8696.5731.0038.42ATOM2201OH2WAT9515.11226.3255.7351.0061.02ATOM2202OH2WAT952−0.88910.0665.5231.0036.76ATOM2203OH2WAT95434.80528.1117.2541.0038.30ATOM2204OH2WAT95519.87220.234−9.4311.0035.47ATOM2205OH2WAT95622.40622.660−11.8861.0039.93ATOM2206O2STE100128.70727.0997.4521.0049.40ATOM2207O1STE100127.94025.3178.5291.0050.77ATOM2208C4STE100126.85027.4248.9871.0049.77ATOM2209C1STE100125.79330.5785.4341.0050.35ATOM2210C2STE100124.99629.5016.2151.0050.21ATOM2211C6STE100125.84128.4196.8601.0050.29ATOM2212C9STE100125.97728.5508.3891.0050.59ATOM2213C5STE100123.38734.4886.5901.0048.06ATOM2214C10STE100124.48833.5596.0131.0049.21ATOM2215C13STE100125.12832.5987.0061.0049.62ATOM2216C16STE100126.24731.7296.3771.0050.27ATOM2217C7STE100120.50331.1456.8731.0045.75ATOM2218C11STE100120.17932.2885.9201.0045.75ATOM2219C14STE100121.35033.2085.6041.0046.43ATOM2220C17STE100122.03433.8066.8581.0048.02ATOM2221C8STE100120.03229.8016.3781.0044.03ATOM2222C12STE100120.06528.7787.5021.0043.90ATOM2223C15STE100121.40728.0277.5861.0042.74ATOM2224C18STE100122.22728.3878.8311.0043.23ATOM2225C3STE100127.87826.5078.3111.0050.33END

[0273]

8

TABLE B

Crystallographic Coordinates of RORbeta

LBD/retinoic acid/SRC1 peptide complex

ATOM
1
CB
THR
1
14.936
−1.893
26.570
1.00
44.08

ATOM
2
OG1
THR
1
16.329
−2.232
26.551
1.00
44.42

ATOM
3
CG2
THR
1
14.475
−1.471
25.180
1.00
44.84

ATOM
4
C
THR
1
15.825
0.265
27.508
1.00
44.25

ATOM
5
O
THR
1
16.183
0.740
26.428
1.00
42.75

ATOM
6
N
THR
1
13.347
−0.138
27.331
1.00
43.63

ATOM
7
CA
THR
1
14.685
−0.761
27.580
1.00
44.30

ATOM
8
N
MET
2
16.388
0.599
28.670
1.00
44.87

ATOM
9
CA
MET
2
17.474
1.576
28.770
1.00
45.02

ATOM
10
CB
MET
2
17.914
1.727
30.240
1.00
48.12

ATOM
11
CG
MET
2
18.864
2.913
30.535
1.00
52.67

ATOM
12
SD
MET
2
18.066
4.488
31.067
1.00
58.78

ATOM
13
CE
MET
2
18.185
4.360
32.887
1.00
53.72

ATOM
14
C
MET
2
18.669
1.176
27.894
1.00
43.49

ATOM
15
O
MET
2
19.405
2.034
27.406
1.00
42.50

ATOM
16
N
SER
3
18.854
−0.126
27.690
1.00
41.13

ATOM
17
CA
SER
3
19.955
−0.610
26.862
1.00
40.00

ATOM
18
CB
SER
3
19.927
−2.135
26.793
1.00
40.28

ATOM
19
OG
SER
3
20.891
−2.608
25.874
1.00
41.89

ATOM
20
C
SER
3
19.864
−0.031
25.447
1.00
38.47

ATOM
21
O
SER
3
20.860
0.429
24.883
1.00
37.74

ATOM
22
N
GLU
4
18.666
−0.056
24.876
1.00
36.43

ATOM
23
CA
GLU
4
18.464
0.478
23.536
1.00
34.72

ATOM
24
CB
GLU
4
17.076
0.100
23.003
1.00
34.35

ATOM
25
CG
GLU
4
16.711
0.808
21.697
1.00
35.50

ATOM
26
CD
GLU
4
15.384
0.347
21.124
1.00
36.78

ATOM
27
OE1
GLU
4
14.551
−0.177
21.896
1.00
38.95

ATOM
28
OE2
GLU
4
15.164
0.522
19.906
1.00
36.38

ATOM
29
C
GLU
4
18.624
1.995
23.536
1.00
33.23

ATOM
30
O
GLU
4
19.304
2.552
22.674
1.00
33.90

ATOM
31
N
ILE
5
18.010
2.661
24.511
1.00
31.72

ATOM
32
CA
ILE
5
18.099
4.112
24.600
1.00
30.77

ATOM
33
CB
ILE
5
17.390
4.654
25.856
1.00
31.04

ATOM
34
CG2
ILE
5
17.525
6.169
25.921
1.00
29.17

ATOM
35
CG1
ILE
5
15.907
4.272
25.828
1.00
31.73

ATOM
36
CD1
ILE
5
15.143
4.871
24.668
1.00
32.36

ATOM
37
C
ILE
5
19.554
4.547
24.640
1.00
30.75

ATOM
38
O
ILE
5
19.947
5.467
23.939
1.00
29.87

ATOM
39
N
ASP
6
20.358
3.876
25.458
1.00
31.69

ATOM
40
CA
ASP
6
21.769
4.227
25.567
1.00
31.78

ATOM
41
CB
ASP
6
22.433
3.437
26.706
1.00
35.48

ATOM
42
CG
ASP
6
23.900
3.807
26.898
1.00
37.43

ATOM
43
OD1
ASP
6
24.241
5.002
26.755
1.00
38.83

ATOM
44
OD2
ASP
6
24.711
2.907
27.203
1.00
39.59

ATOM
45
C
ASP
6
22.524
3.999
24.256
1.00
31.34

ATOM
46
O
ASP
6
23.303
4.855
23.832
1.00
30.34

ATOM
47
N
ARG
7
22.298
2.860
23.605
1.00
30.65

ATOM
48
CA
ARG
7
22.992
2.594
22.345
1.00
32.17

ATOM
49
CB
ARG
7
22.675
1.186
21.847
1.00
34.91

ATOM
50
CG
ARG
7
23.169
0.086
22.788
1.00
44.22

ATOM
51
CD
ARG
7
22.770
−1.289
22.276
1.00
48.39

ATOM
52
NE
ARG
7
21.346
−1.332
21.948
1.00
52.06

ATOM
53
CZ
ARG
7
20.751
−2.337
21.317
1.00
52.86

ATOM
54
NH1
ARG
7
21.456
−3.397
20.942
1.00
54.84

ATOM
55
NH2
ARG
7
19.454
−2.277
21.050
1.00
54.02

ATOM
56
C
ARG
7
22.620
3.631
21.280
1.00
30.15

ATOM
57
O
ARG
7
23.487
4.133
20.566
1.00
29.79

ATOM
58
N
ILE
8
21.332
3.954
21.185
1.00
28.75

ATOM
59
CA
ILE
8
20.865
4.944
20.220
1.00
27.58

ATOM
60
CB
ILE
8
19.330
5.161
20.324
1.00
26.92

ATOM
61
CG2
ILE
8
18.917
6.408
19.534
1.00
24.05

ATOM
62
CG1
ILE
8
18.589
3.924
19.803
1.00
28.50

ATOM
63
CD1
ILE
8
17.065
4.003
19.947
1.00
25.10

ATOM
64
C
ILE
8
21.571
6.271
20.494
1.00
28.49

ATOM
65
O
ILE
8
22.081
6.908
19.579
1.00
27.22

ATOM
66
N
ALA
9
21.600
6.677
21.760
1.00
28.38

ATOM
67
CA
ALA
9
22.241
7.929
22.147
1.00
28.28

ATOM
68
CB
ALA
9
22.086
8.150
23.648
1.00
26.41

ATOM
69
C
ALA
9
23.721
7.956
21.759
1.00
29.29

ATOM
70
O
ALA
9
24.176
8.890
21.099
1.00
27.81

ATOM
71
N
GLN
10
24.474
6.935
22.167
1.00
30.09

ATOM
72
CA
GLN
10
25.897
6.878
21.844
1.00
30.31

ATOM
73
CB
GLN
10
26.515
5.581
22.369
1.00
34.96

ATOM
74
CG
GLN
10
26.435
5.403
23.873
1.00
41.16

ATOM
75
CD
GLN
10
27.020
4.076
24.329
1.00
47.78

ATOM
76
OE1
GLN
10
28.217
3.809
24.162
1.00
48.59

ATOM
77
NE2
GLN
10
26.171
3.229
24.905
1.00
51.11

ATOM
78
C
GLN
10
26.141
6.967
20.338
1.00
28.54

ATOM
79
O
GLN
10
27.031
7.684
19.887
1.00
29.98

ATOM
80
N
ASN
11
25.350
6.228
19.568
1.00
26.39

ATOM
81
CA
ASN
11
25.486
6.216
18.115
1.00
25.48

ATOM
82
CB
ASN
11
24.439
5.266
17.524
1.00
25.98

ATOM
83
CG
ASN
11
24.439
5.251
16.014
1.00
24.40

ATOM
84
OD1
ASN
11
23.422
5.527
15.394
1.00
26.44

ATOM
85
ND2
ASN
11
25.578
4.920
15.413
1.00
24.88

ATOM
86
C
ASN
11
25.329
7.627
17.533
1.00
25.80

ATOM
87
O
ASN
11
26.106
8.047
16.674
1.00
25.13

ATOM
88
N
ILE
12
24.326
8.360
18.008
1.00
25.44

ATOM
89
CA
ILE
12
24.092
9.719
17.524
1.00
24.85

ATOM
90
CB
ILE
12
22.743
10.255
18.031
1.00
23.12

ATOM
91
CG2
ILE
12
22.617
11.739
17.719
1.00
22.76

ATOM
92
CG1
ILE
12
21.613
9.462
17.363
1.00
23.39

ATOM
93
CD1
ILE
12
20.253
9.769
17.882
1.00
20.56

ATOM
94
C
ILE
12
25.214
10.664
17.949
1.00
25.34

ATOM
95
O
ILE
12
25.683
11.474
17.158
1.00
25.18

ATOM
96
N
ILE
13
25.648
10.556
19.198
1.00
25.76

ATOM
97
CA
ILE
13
26.728
11.403
19.686
1.00
26.18

ATOM
98
CB
ILE
13
26.993
11.137
21.184
1.00
26.42

ATOM
99
CG2
ILE
13
28.317
11.759
21.605
1.00
27.88

ATOM
100
CG1
ILE
13
25.822
11.683
22.015
1.00
24.88

ATOM
101
CD1
ILE
13
25.887
11.341
23.510
1.00
24.90

ATOM
102
C
ILE
13
27.987
11.122
18.855
1.00
26.22

ATOM
103
O
ILE
13
28.680
12.045
18.423
1.00
25.36

ATOM
104
N
LYS
14
28.266
9.847
18.616
1.00
27.79

ATOM
105
CA
LYS
14
29.425
9.453
17.819
1.00
28.58

ATOM
106
CB
LYS
14
29.504
7.927
17.734
1.00
31.83

ATOM
107
CG
LYS
14
30.610
7.389
16.827
1.00
36.77

ATOM
108
CD
LYS
14
30.454
5.879
16.615
1.00
41.46

ATOM
109
CE
LYS
14
31.523
5.320
15.681
1.00
42.19

ATOM
110
NZ
LYS
14
32.877
5.449
16.278
1.00
44.14

ATOM
111
C
LYS
14
29.311
10.039
16.412
1.00
28.52

ATOM
112
O
LYS
14
30.268
10.609
15.883
1.00
29.83

ATOM
113
N
SER
15
28.136
9.905
15.806
1.00
26.79

ATOM
114
CA
SER
15
27.929
10.429
14.459
1.00
26.88

ATOM
115
CB
SER
15
26.500
10.132
13.994
1.00
27.05

ATOM
116
OG
SER
15
26.280
10.611
12.676
1.00
30.56

ATOM
117
C
SER
15
28.193
11.932
14.414
1.00
26.19

ATOM
118
O
SER
15
28.895
12.427
13.529
1.00
25.81

ATOM
119
N
HIS
16
27.627
12.657
15.373
1.00
25.25

ATOM
120
CA
HIS
16
27.807
14.104
15.448
1.00
25.35

ATOM
121
CB
HIS
16
27.098
14.652
16.688
1.00
23.98

ATOM
122
CG
HIS
16
27.485
16.055
17.035
1.00
22.83

ATOM
123
CD2
HIS
16
28.473
16.533
17.830
1.00
22.89

ATOM
124
ND1
HIS
16
26.831
17.159
16.530
1.00
21.54

ATOM
125
CE1
HIS
16
27.398
18.256
16.999
1.00
23.79

ATOM
126
NE2
HIS
16
28.398
17.904
17.789
1.00
24.95

ATOM
127
C
HIS
16
29.296
14.438
15.532
1.00
27.00

ATOM
128
O
HIS
16
29.794
15.325
14.832
1.00
25.20

ATOM
129
N
LEU
17
29.998
13.723
16.406
1.00
27.86

ATOM
130
CA
LEU
17
31.423
13.940
16.591
1.00
28.80

ATOM
131
CB
LEU
17
31.996
12.917
17.578
1.00
30.56

ATOM
132
CG
LEU
17
33.501
13.008
17.863
1.00
33.43

ATOM
133
CD1
LEU
17
33.784
14.232
18.725
1.00
35.11

ATOM
134
CD2
LEU
17
33.968
11.757
18.578
1.00
35.02

ATOM
135
C
LEU
17
32.153
13.809
15.269
1.00
28.50

ATOM
136
O
LEU
17
33.060
14.588
14.973
1.00
29.06

ATOM
137
N
GLU
18
31.758
12.833
14.466
1.00
27.38

ATOM
138
CA
GLU
18
32.430
12.584
13.197
1.00
29.19

ATOM
139
CB
GLU
18
32.419
11.080
12.897
1.00
30.86

ATOM
140
CG
GLU
18
32.740
10.192
14.093
1.00
35.14

ATOM
141
CD
GLU
18
32.508
8.718
13.807
1.00
38.27

ATOM
142
OE1
GLU
18
31.604
8.399
12.997
1.00
40.84

ATOM
143
OE2
GLU
18
33.215
7.877
14.407
1.00
38.21

ATOM
144
C
GLU
18
31.884
13.311
11.977
1.00
28.77

ATOM
145
O
GLU
18
32.495
13.242
10.909
1.00
29.35

ATOM
146
N
THR
19
30.767
14.023
12.109
1.00
26.26

ATOM
147
CA
THR
19
30.194
14.656
10.926
1.00
25.75

ATOM
148
CB
THR
19
28.916
13.921
10.510
1.00
24.77

ATOM
149
OG1
THR
19
27.906
14.120
11.508
1.00
22.37

ATOM
150
CG2
THR
19
29.194
12.428
10.366
1.00
24.32

ATOM
151
C
THR
19
29.888
16.148
10.903
1.00
26.21

ATOM
152
O
THR
19
29.143
16.606
10.040
1.00
26.97

ATOM
153
N
CYS
20
30.425
16.916
11.839
1.00
28.90

ATOM
154
CA
CYS
20
30.190
18.351
11.789
1.00
31.93

ATOM
155
CB
CYS
20
30.306
18.979
13.175
1.00
29.90

ATOM
156
SG
CYS
20
28.844
18.742
14.175
1.00
30.72

ATOM
157
C
CYS
20
31.258
18.930
10.876
1.00
33.01

ATOM
158
O
CYS
20
32.368
18.412
10.824
1.00
33.41

ATOM
159
N
GLN
21
30.927
19.986
10.143
1.00
34.90

ATOM
160
CA
GLN
21
31.911
20.595
9.261
1.00
36.25

ATOM
161
CB
GLN
21
31.314
21.782
8.509
1.00
37.23

ATOM
162
CG
GLN
21
32.359
22.563
7.731
1.00
39.86

ATOM
163
CD
GLN
21
31.797
23.770
7.024
1.00
39.83

ATOM
164
OE1
GLN
21
32.545
24.580
6.476
1.00
43.69

ATOM
165
NE2
GLN
21
30.478
23.900
7.025
1.00
41.69

ATOM
166
C
GLN
21
33.090
21.077
10.099
1.00
36.79

ATOM
167
O
GLN
21
34.229
21.077
9.636
1.00
36.87

ATOM
168
N
TYR
22
32.799
21.489
11.331
1.00
35.98

ATOM
169
CA
TYR
22
33.818
21.974
12.262
1.00
37.06

ATOM
170
CB
TYR
22
33.608
23.460
12.559
1.00
37.63

ATOM
171
CG
TYR
22
34.105
24.384
11.480
1.00
37.76

ATOM
172
CD1
TYR
22
35.467
24.505
11.219
1.00
39.21

ATOM
173
CE1
TYR
22
35.933
25.362
10.231
1.00
41.19

ATOM
174
CD2
TYR
22
33.217
25.142
10.724
1.00
38.25

ATOM
175
CE2
TYR
22
33.671
26.001
9.733
1.00
40.65

ATOM
176
CZ
TYR
22
35.029
26.105
9.492
1.00
40.42

ATOM
177
OH
TYR
22
35.483
26.946
8.509
1.00
43.37

ATOM
178
C
TYR
22
33.786
21.214
13.580
1.00
35.92

ATOM
179
O
TYR
22
32.767
21.199
14.268
1.00
35.59

ATOM
180
N
THR
23
34.900
20.587
13.935
1.00
36.10

ATOM
181
CA
THR
23
34.968
19.861
15.193
1.00
36.94

ATOM
182
CB
THR
23
36.179
18.921
15.242
1.00
39.58

ATOM
183
OG1
THR
23
37.380
19.700
15.216
1.00
39.59

ATOM
184
CG2
THR
23
36.169
17.969
14.056
1.00
40.40

ATOM
185
C
THR
23
35.128
20.892
16.302
1.00
36.49

ATOM
186
O
THR
23
35.459
22.052
16.041
1.00
32.29

ATOM
187
N
MET
24
34.895
20.471
17.539
1.00
37.33

ATOM
188
CA
MET
24
35.029
21.371
18.674
1.00
38.75

ATOM
189
CB
MET
24
34.654
20.648
19.966
1.00
39.75

ATOM
190
CG
MET
24
33.161
20.570
20.204
1.00
42.25

ATOM
191
SD
MET
24
32.471
22.130
20.821
1.00
43.80

ATOM
192
CE
MET
24
32.356
23.099
19.341
1.00
43.48

ATOM
193
C
MET
24
36.454
21.889
18.765
1.00
39.58

ATOM
194
O
MET
24
36.688
23.054
19.083
1.00
39.75

ATOM
195
N
GLU
25
37.409
21.017
18.469
1.00
41.04

ATOM
196
CA
GLU
25
38.808
21.397
18.529
1.00
41.50

ATOM
197
CB
GLU
25
39.685
20.172
18.242
1.00
45.13

ATOM
198
CG
GLU
25
39.356
18.989
19.165
1.00
50.86

ATOM
199
CD
GLU
25
40.586
18.370
19.829
1.00
55.72

ATOM
200
OE1
GLU
25
41.444
19.126
20.344
1.00
56.58

ATOM
201
OE2
GLU
25
40.686
17.122
19.851
1.00
57.47

ATOM
202
C
GLU
25
39.103
22.536
17.553
1.00
40.38

ATOM
203
O
GLU
25
39.708
23.538
17.928
1.00
37.53

ATOM
204
N
GLU
26
38.655
22.390
16.310
1.00
38.80

ATOM
205
CA
GLU
26
38.885
23.415
15.298
1.00
38.72

ATOM
206
CB
GLU
26
38.353
22.948
13.943
1.00
40.80

ATOM
207
CG
GLU
26
38.837
21.562
13.555
1.00
45.17

ATOM
208
CD
GLU
26
38.289
21.099
12.225
1.00
47.49

ATOM
209
OE1
GLU
26
37.059
21.191
12.023
1.00
50.42

ATOM
210
OE2
GLU
26
39.087
20.633
11.384
1.00
50.96

ATOM
211
C
GLU
26
38.205
24.716
15.701
1.00
37.74

ATOM
212
O
GLU
26
38.745
25.799
15.478
1.00
35.99

ATOM
213
N
LEU
27
37.020
24.604
16.298
1.00
37.47

ATOM
214
CA
LEU
27
36.278
25.776
16.744
1.00
37.81

ATOM
215
CB
LEU
27
34.894
25.369
17.272
1.00
36.85

ATOM
216
CG
LEU
27
33.650
25.542
16.379
1.00
36.21

ATOM
217
CD1
LEU
27
34.023
26.084
15.013
1.00
34.78

ATOM
219
CD2
LEU
27
32.927
24.214
16.248
1.00
34.77

ATOM
219
C
LEU
27
37.051
26.512
17.833
1.00
39.23

ATOM
220
O
LEU
27
37.145
27.738
17.820
1.00
37.29

ATOM
221
N
HIS
28
37.610
25.762
18.776
1.00
42.29

ATOM
222
CA
HIS
28
38.369
26.378
19.852
1.00
45.83

ATOM
223
CB
HIS
28
38.867
25.311
20.834
1.00
49.02

ATOM
224
CG
HIS
28
37.786
24.745
21.707
1.00
53.69

ATOM
225
CD2
HIS
28
36.461
25.024
21.782
1.00
54.33

ATOM
226
ND1
HIS
28
38.025
23.775
22.660
1.00
54.53

ATOM
227
CE1
HIS
28
36.896
23.484
23.283
1.00
53.92

ATOM
228
NE2
HIS
28
35.932
24.228
22.770
1.00
54.66

ATOM
229
C
HIS
28
39.533
27.202
19.306
1.00
46.70

ATOM
230
O
HIS
28
39.809
28.292
19.806
1.00
46.07

ATOM
231
N
GLN
29
40.206
26.695
18.277
1.00
47.88

ATOM
232
CA
GLN
29
41.321
27.432
17.686
1.00
49.79

ATOM
233
CB
GLN
29
42.205
26.504
16.841
1.00
51.23

ATOM
234
CG
GLN
29
43.142
25.629
17.673
1.00
55.35

ATOM
235
CD
GLN
29
42.632
24.210
17.843
1.00
57.34

ATOM
236
OE1
GLN
29
42.896
23.556
18.856
1.00
58.45

ATOM
237
NE2
GLN
29
41.913
23.717
16.839
1.00
58.43

ATOM
238
C
GLN
29
40.842
28.609
16.835
1.00
49.61

ATOM
239
O
GLN
29
41.532
29.621
16.725
1.00
50.02

ATOM
240
N
LEU
30
39.659
28.472
16.245
1.00
49.60

ATOM
241
CA
LEU
30
39.081
29.519
15.404
1.00
51.37

ATOM
242
CB
LEU
30
38.164
26.908
14.346
1.00
51.30

ATOM
243
CG
LEU
30
38.817
28.187
13.172
1.00
52.22

ATOM
244
CD1
LEU
30
37.770
27.391
12.407
1.00
51.55

ATOM
245
CD2
LEU
30
39.491
29.212
12.275
1.00
52.87

ATOM
246
C
LEU
30
38.266
30.493
16.233
1.00
52.89

ATOM
247
O
LEU
30
37.645
31.409
15.694
1.00
53.39

ATOM
248
N
ALA
31
38.271
30.283
17.544
1.00
54.40

ATOM
249
CA
ALA
31
37.509
31.107
18.474
1.00
54.90

ATOM
250
CB
ALA
31
37.875
30.728
19.902
1.00
55.70

ATOM
251
C
ALA
31
37.674
32.608
18.284
1.00
54.89

ATOM
252
O
ALA
31
36.695
33.339
18.109
1.00
52.72

ATOM
253
N
TRP
32
38.925
33.055
18.324
1.00
56.51

ATOM
254
CA
TRP
32
39.254
34.468
18.197
1.00
57.22

ATOM
255
CB
TRP
32
40.362
34.816
19.192
1.00
59.36

ATOM
256
CG
TRP
32
39.979
34.430
20.581
1.00
62.16

ATOM
257
CD2
TRP
32
39.717
35.315
21.678
1.00
63.50

ATOM
258
CE2
TRP
32
39.268
34.519
22.757
1.00
64.21

ATOM
259
CE3
TRP
32
39.814
36.702
21.855
1.00
63.45

ATOM
260
CD1
TRP
32
39.697
33.168
21.031
1.00
62.50

ATOM
261
NE1
TRP
32
39.265
33.215
22.335
1.00
63.94

ATOM
262
CZ2
TRP
32
38.913
35.068
23.995
1.00
63.81

ATOM
263
CZ3
TRP
32
39.461
37.244
23.087
1.00
62.65

ATOM
264
CH2
TRP
32
39.016
36.426
24.137
1.00
62.53

ATOM
265
C
TRP
32
39.667
34.850
16.787
1.00
57.28

ATOM
266
O
TRP
32
40.826
35.187
16.526
1.00
58.45

ATOM
267
N
GLN
33
38.701
34.802
15.879
1.00
54.65

ATOM
268
CA
GLN
33
38.954
35.145
14.494
1.00
52.60

ATOM
269
CB
GLN
33
39.326
33.892
13.697
1.00
54.99

ATOM
270
CG
GLN
33
40.753
33.411
13.884
1.00
59.00

ATOM
271
CD
GLN
33
41.772
34.297
13.184
1.00
61.62

ATOM
272
OE1
GLN
33
42.960
33.978
13.148
1.00
63.64

ATOM
273
NE2
GLN
33
41.312
35.415
12.624
1.00
63.55

ATOM
274
C
GLN
33
37.737
35.801
13.863
1.00
49.63

ATOM
275
O
GLN
33
36.785
35.124
13.489
1.00
47.22

ATOM
276
N
THR
34
37.763
37.125
13.771
1.00
47.47

ATOM
277
CA
THR
34
36.678
37.863
13.139
1.00
45.87

ATOM
278
CB
THR
34
36.159
39.019
14.033
1.00
46.83

ATOM
279
OG1
THR
34
37.237
39.911
14.346
1.00
46.09

ATOM
280
CG2
THR
34
35.556
38.475
15.321
1.00
47.41

ATOM
281
C
THR
34
37.260
38.446
11.856
1.00
44.40

ATOM
282
O
THR
34
38.469
38.731
11.797
1.00
44.57

ATOM
283
N
HIS
35
36.451
38.605
10.822
1.00
41.42

ATOM
284
CA
HIS
35
36.964
39.168
9.581
1.00
37.99

ATOM
285
CB
HIS
35
35.894
39.157
8.487
1.00
34.94

ATOM
286
CG
HIS
35
35.570
37.792
7.967
1.00
32.18

ATOM
287
CD2
HIS
35
36.167
37.037
7.015
1.00
30.88

ATOM
288
ND1
HIS
35
34.510
37.047
8.438
1.00
31.87

ATOM
289
CE1
HIS
35
34.467
35.893
7.797
1.00
30.43

ATOM
290
NE2
HIS
35
35.463
35.862
6.929
1.00
32.44

ATOM
291
C
HIS
35
37.414
40.601
9.844
1.00
36.88

ATOM
292
O
HIS
35
36.856
41.287
10.697
1.00
35.24

ATOM
293
N
THR
36
38.439
41.042
9.124
1.00
38.20

ATOM
294
CA
THR
36
38.949
42.402
9.276
1.00
39.26

ATOM
295
CB
THR
36
40.319
42.550
8.597
1.00
39.89

ATOM
296
OG1
THR
36
40.181
42.304
7.192
1.00
40.21

ATOM
297
CG2
THR
36
41.312
41.548
9.178
1.00
40.05

ATOM
298
C
THR
36
37.959
43.346
8.599
1.00
39.52

ATOM
299
O
THR
36
37.070
42.894
7.873
1.00
38.71

ATOM
300
N
TYR
37
38.101
44.648
8.824
1.00
40.48

ATOM
301
CA
TYR
37
37.186
45.595
8.197
1.00
41.59

ATOM
302
CB
TYR
37
37.474
47.026
8.653
1.00
44.12

ATOM
303
CG
TYR
37
37.124
47.289
10.099
1.00
46.75

ATOM
304
CD1
TYR
37
38.080
47.149
11.110
1.00
48.09

ATOM
305
CE1
TYR
37
37.754
47.392
12.453
1.00
49.23

ATOM
306
CD2
TYR
37
35.831
47.675
10.460
1.00
47.60

ATOM
307
CE2
TYR
37
35.493
47.916
11.795
1.00
49.16

ATOM
308
CZ
TYR
37
36.456
47.775
12.786
1.00
49.69

ATOM
309
OH
TYR
37
36.120
48.027
14.100
1.00
48.49

ATOM
310
C
TYR
37
37.269
45.515
6.678
1.00
41.21

ATOM
311
O
TYR
37
36.265
45.673
5.988
1.00
39.83

ATOM
312
N
GLU
38
38.469
45.270
6.158
1.00
40.73

ATOM
313
CA
GLU
38
38.652
45.161
4.715
1.00
41.99

ATOM
314
CB
GLU
38
40.136
45.020
4.358
1.00
43.80

ATOM
315
CG
GLU
38
40.985
46.242
4.668
1.00
46.95

ATOM
316
CD
GLU
38
41.266
46.412
6.154
1.00
48.29

ATOM
317
OE1
GLU
38
41.815
47.470
6.528
1.00
50.72

ATOM
318
OE2
GLU
38
40.948
45.493
6.943
1.00
48.78

ATOM
319
C
GLU
38
37.896
43.949
4.185
1.00
41.21

ATOM
320
O
GLU
38
37.284
44.000
3.122
1.00
39.46

ATOM
321
N
GLU
39
37.946
42.854
4.935
1.00
41.37

ATOM
322
CA
GLU
39
37.265
41.632
4.527
1.00
41.22

ATOM
323
CB
GLU
39
37.693
40.473
5.429
1.00
42.06

ATOM
324
CG
GLU
39
39.208
40.289
5.453
1.00
46.35

ATOM
325
CD
GLU
39
39.668
39.164
6.363
1.00
48.63

ATOM
326
OE1
GLU
39
39.234
39.126
7.534
1.00
48.96

ATOM
327
OE2
GLU
39
40.476
38.324
5.909
1.00
50.59

ATOM
328
C
GLU
39
35.756
41.844
4.581
1.00
39.62

ATOM
329
O
GLU
39
35.023
41.339
3.728
1.00
40.20

ATOM
330
N
ILE
40
35.296
42.601
5.575
1.00
37.13

ATOM
331
CA
ILE
40
33.873
42.885
5.706
1.00
36.49

ATOM
332
CB
ILE
40
33.541
43.587
7.058
1.00
35.15

ATOM
333
CG2
ILE
40
32.105
44.100
7.054
1.00
34.00

ATOM
334
CG1
ILE
40
33.715
42.603
8.219
1.00
34.57

ATOM
335
CD1
ILE
40
32.853
41.351
8.102
1.00
32.97

ATOM
336
C
ILE
40
33.445
43.784
4.557
1.00
36.47

ATOM
337
O
ILE
40
32.386
43.582
3.966
1.00
35.95

ATOM
338
N
LYS
41
34.277
44.772
4.233
1.00
37.54

ATOM
339
CA
LYS
41
33.955
45.688
3.141
1.00
38.47

ATOM
340
CB
LYS
41
35.023
46.774
3.002
1.00
41.50

ATOM
341
CG
LYS
41
34.532
48.021
2.277
1.00
45.40

ATOM
342
CD
LYS
41
33.917
49.022
3.257
1.00
49.51

ATOM
343
CE
LYS
41
32.816
48.394
4.110
1.00
50.14

ATOM
344
NZ
LYS
41
32.365
49.280
5.217
1.00
51.19

ATOM
345
C
LYS
41
33.876
44.899
1.846
1.00
36.39

ATOM
346
O
LYS
41
32.987
45.121
1.023
1.00
34.38

ATOM
347
N
ALA
42
34.813
43.972
1.679
1.00
35.77

ATOM
348
CA
ALA
42
34.855
43.134
0.492
1.00
36.18

ATOM
349
CB
ALA
42
35.999
42.132
0.599
1.00
37.07

ATOM
350
C
ALA
42
33.523
42.409
0.345
1.00
35.76

ATOM
351
O
ALA
42
32.958
42.355
−0.749
1.00
35.23

ATOM
352
N
TYR
43
33.015
41.868
1.451
1.00
34.54

ATOM
353
CA
TYR
43
31.740
41.155
1.423
1.00
33.59

ATOM
354
CB
TYR
43
31.423
40.539
2.794
1.00
33.00

ATOM
355
CG
TYR
43
32.175
39.263
3.093
1.00
31.41

ATOM
356
CD1
TYR
43
32.035
38.138
2.275
1.00
31.79

ATOM
357
CE1
TYR
43
32.734
36.959
2.543
1.00
32.00

ATOM
358
CD2
TYR
43
33.031
39.179
4.190
1.00
32.57

ATOM
359
CE2
TYR
43
33.735
38.006
4.468
1.00
32.13

ATOM
360
CZ
TYR
43
33.583
36.902
3.643
1.00
32.91

ATOM
361
OH
TYR
43
34.287
35.750
3.922
1.00
32.24

ATOM
362
C
TYR
43
30.589
42.061
1.017
1.00
33.94

ATOM
363
O
TYR
43
29.697
41.647
0.277
1.00
33.69

ATOM
364
N
GLN
44
30.605
43.295
1.510
1.00
34.41

ATOM
365
CA
GLN
44
29.540
44.244
1.206
1.00
35.55

ATOM
366
CB
GLN
44
29.571
45.405
2.210
1.00
36.41

ATOM
367
CG
GLN
44
29.489
44.944
3.665
1.00
38.05

ATOM
368
CD
GLN
44
29.509
46.090
4.667
1.00
39.51

ATOM
369
OE1
GLN
44
30.353
46.984
4.592
1.00
40.40

ATOM
370
NE2
GLN
44
28.586
46.056
5.621
1.00
38.09

ATOM
371
C
GLN
44
29.635
44.774
−0.220
1.00
35.22

ATOM
372
O
GLN
44
28.657
45.279
−0.769
1.00
35.57

ATOM
373
N
SER
45
30.813
44.645
−0.821
1.00
36.36

ATOM
374
CA
SER
45
31.029
45.115
−2.186
1.00
37.51

ATOM
375
CB
SER
45
32.490
45.520
−2.385
1.00
36.45

ATOM
376
OG
SER
45
32.830
46.585
−1.519
1.00
37.77

ATOM
377
C
SER
45
30.649
44.065
−3.224
1.00
37.52

ATOM
378
O
SER
45
30.433
44.390
−4.394
1.00
37.81

ATOM
379
N
LYS
46
30.581
42.805
−2.804
1.00
37.01

ATOM
380
CA
LYS
46
30.207
41.729
−3.718
1.00
37.49

ATOM
381
CB
LYS
46
30.185
40.385
−2.978
1.00
38.89

ATOM
382
CG
LYS
46
31.554
39.830
−2.619
1.00
41.39

ATOM
383
CD
LYS
46
32.285
39.347
−3.859
1.00
43.62

ATOM
384
CE
LYS
46
33.618
38.716
−3.501
1.00
45.39

ATOM
385
NZ
LYS
46
33.460
37.587
−2.542
1.00
46.78

ATOM
386
C
LYS
46
28.811
42.027
−4.261
1.00
36.47

ATOM
387
O
LYS
46
28.024
42.714
−3.616
1.00
34.79

ATOM
388
N
SER
47
28.505
41.526
−5.450
1.00
35.94

ATOM
389
CA
SER
47
27.181
41.741
−6.011
1.00
36.64

ATOM
390
CB
SER
47
27.149
41.341
−7.486
1.00
36.69

ATOM
391
OG
SER
47
27.443
39.964
−7.636
1.00
35.57

ATOM
392
C
SER
47
26.232
40.843
−5.225
1.00
37.24

ATOM
393
O
SER
47
26.672
39.994
−4.452
1.00
36.62

ATOM
394
N
ARG
48
24.934
41.026
−5.419
1.00
37.93

ATOM
395
CA
ARG
48
23.957
40.202
−4.726
1.00
37.32

ATOM
396
CB
ARG
48
22.551
40.762
−4.966
1.00
38.56

ATOM
397
CG
ARG
48
21.427
39.977
−4.315
1.00
38.73

ATOM
398
CD
ARG
48
20.311
40.908
−3.869
1.00
39.69

ATOM
399
NE
ARG
48
19.091
40.181
−3.530
1.00
41.75

ATOM
400
CZ
ARG
48
18.294
39.611
−4.429
1.00
43.27

ATOM
401
NH1
ARG
48
18.588
39.688
−5.721
1.00
43.91

ATOM
402
NH2
ARG
48
17.203
38.965
−4.041
1.00
41.76

ATOM
403
C
ARG
48
24.073
38.754
−5.220
1.00
36.87

ATOM
404
O
ARG
48
23.928
37.806
−4.441
1.00
35.81

ATOM
405
N
GLU
49
24.352
38.592
−6.511
1.00
34.76

ATOM
406
CA
GLU
49
24.501
37.268
−7.113
1.00
35.71

ATOM
407
CB
GLU
49
24.643
37.371
−8.636
1.00
38.45

ATOM
408
CG
GLU
49
23.676
38.328
−9.302
1.00
44.94

ATOM
409
CD
GLU
49
24.015
39.782
−9.028
1.00
47.01

ATOM
410
OE1
GLU
49
25.099
40.231
−9.460
1.00
49.86

ATOM
411
OE2
GLU
49
23.201
40.476
−8.380
1.00
46.92

ATOM
412
C
GLU
49
25.751
36.591
−6.568
1.00
33.86

ATOM
413
O
GLU
49
25.731
35.414
−6.213
1.00
33.86

ATOM
414
N
ALA
50
26.843
37.344
−6.511
1.00
32.28

ATOM
415
CA
ALA
50
28.098
36.804
−6.021
1.00
31.98

ATOM
416
CB
ALA
50
29.206
37.849
−6.139
1.00
30.17

ATOM
417
C
ALA
50
27.975
36.322
−4.579
1.00
31.48

ATOM
418
O
ALA
50
28.373
35.201
−4.263
1.00
29.44

ATOM
419
N
LEU
51
27.422
37.159
−3.703
1.00
30.98

ATOM
420
CA
LEU
51
27.289
36.762
−2.305
1.00
30.66

ATOM
421
CB
LEU
51
26.830
37.940
−1.441
1.00
30.32

ATOM
422
CG
LEU
51
26.893
37.675
0.070
1.00
32.08

ATOM
423
CD1
LEU
51
28.267
37.144
0.444
1.00
32.44

ATOM
424
CD2
LEU
51
26.594
38.952
0.842
1.00
32.02

ATOM
425
C
LEU
51
26.332
35.582
−2.156
1.00
29.32

ATOM
426
O
LEU
51
26.601
34.652
−1.393
1.00
28.16

ATOM
427
N
TRP
52
25.220
35.614
−2.886
1.00
28.73

ATOM
428
CA
TRP
52
24.261
34.520
−2.835
1.00
28.59

ATOM
429
CB
TRP
52
23.076
34.781
−3.770
1.00
30.93

ATOM
430
CG
TRP
52
21.878
35.296
−3.050
1.00
35.78

ATOM
431
CD2
TRP
52
20.905
34.513
−2.351
1.00
39.02

ATOM
432
CE2
TRP
52
19.990
35.413
−1.759
1.00
39.44

ATOM
433
CE3
TRP
52
20.720
33.135
−2.161
1.00
40.28

ATOM
434
CD1
TRP
52
21.524
36.602
−2.865
1.00
35.55

ATOM
435
NE1
TRP
52
20.391
36.681
−2.089
1.00
38.68

ATOM
436
CZ2
TRP
52
18.905
34.980
−0.991
1.00
42.34

ATOM
437
CZ3
TRP
52
19.644
32.705
−1.398
1.00
41.70

ATOM
438
CH2
TRP
52
18.749
33.626
−0.821
1.00
42.77

ATOM
439
C
TRP
52
24.929
33.213
−3.231
1.00
27.04

ATOM
440
O
TRP
52
24.704
32.182
−2.609
1.00
26.75

ATOM
441
N
GLN
53
25.742
33.259
−4.279
1.00
26.75

ATOM
442
CA
GLN
53
26.446
32.071
−4.740
1.00
27.50

ATOM
443
CB
GLN
53
27.209
32.391
−6.031
1.00
31.81

ATOM
444
CG
GLN
53
27.894
31.198
−6.678
1.00
36.92

ATOM
445
CD
GLN
53
28.277
31.456
−8.137
1.00
42.85

ATOM
446
OE1
GLN
53
28.893
30.609
−8.786
1.00
43.92

ATOM
447
NE2
GLN
53
27.904
32.628
−8.657
1.00
42.90

ATOM
448
C
GLN
53
27.403
31.558
−3.655
1.00
26.49

ATOM
449
O
GLN
53
27.530
30.354
−3.449
1.00
24.81

ATOM
450
N
GLN
54
28.071
32.473
−2.960
1.00
25.88

ATOM
451
CA
GLN
54
28.992
32.094
−1.890
1.00
27.32

ATOM
452
CB
GLN
54
29.727
33.323
−1.343
1.00
31.35

ATOM
453
CG
GLN
54
30.846
33.861
−2.229
1.00
37.27

ATOM
454
CD
GLN
54
31.493
35.112
−1.645
1.00
41.33

ATOM
455
OE1
GLN
54
31.105
36.239
−1.969
1.00
44.63

ATOM
456
NE2
GLN
54
32.474
34.916
−0.766
1.00
40.57

ATOM
457
C
GLN
54
28.210
31.445
−0.754
1.00
26.99

ATOM
458
O
GLN
54
28.621
30.423
−0.201
1.00
25.42

ATOM
459
N
CYS
55
27.084
32.060
−0.402
1.00
26.01

ATOM
460
CA
CYS
55
26.236
31.550
0.663
1.00
25.09

ATOM
461
CB
CYS
55
25.097
32.536
0.935
1.00
26.44

ATOM
462
SG
CYS
55
25.637
34.013
1.827
1.00
26.26

ATOM
463
C
CYS
55
25.673
30.175
0.304
1.00
24.90

ATOM
464
O
CYS
55
25.603
29.284
1.151
1.00
23.90

ATOM
465
N
ALA
56
25.287
30.011
−0.958
1.00
22.85

ATOM
466
CA
ALA
56
24.733
28.752
−1.438
1.00
22.57

ATOM
467
CB
ALA
56
24.310
28.903
−2.878
1.00
18.31

ATOM
468
C
ALA
56
25.765
27.625
−1.305
1.00
23.49

ATOM
469
O
ALA
56
25.425
26.499
−0.967
1.00
24.70

ATOM
470
N
ILE
57
27.027
27.937
−1.575
1.00
24.87

ATOM
471
CA
ILE
57
28.094
26.945
−1.471
1.00
26.21

ATOM
472
CB
ILE
57
29.390
27.479
−2.104
1.00
27.82

ATOM
473
CG2
ILE
57
30.597
26.671
−1.616
1.00
29.94

ATOM
474
CG1
ILE
57
29.260
27.432
−3.630
1.00
28.92

ATOM
475
CD1
ILE
57
30.484
27.913
−4.374
1.00
31.67

ATOM
476
C
ILE
57
28.348
26.554
−0.012
1.00
27.09

ATOM
477
O
ILE
57
28.465
25.370
0.306
1.00
27.29

ATOM
478
N
GLN
58
28.416
27.547
0.872
1.00
26.96

ATOM
479
CA
GLN
58
28.637
27.289
2.291
1.00
28.94

ATOM
480
CB
GLN
58
28.761
28.613
3.056
1.00
31.47

ATOM
481
CG
GLN
58
28.855
28.471
4.571
1.00
37.58

ATOM
482
CD
GLN
58
29.890
27.439
5.012
1.00
43.52

ATOM
483
OE1
GLN
58
31.043
27.458
4.557
1.00
45.14

ATOM
484
NE2
GLN
58
29.482
26.536
5.907
1.00
40.77

ATOM
485
C
GLN
58
27.495
26.449
2.866
1.00
25.89

ATOM
486
O
GLN
58
27.725
25.506
3.619
1.00
25.53

ATOM
487
N
ILE
59
26.264
26.794
2.511
1.00
24.98

ATOM
488
CA
ILE
59
25.104
26.049
2.985
1.00
22.92

ATOM
489
CB
ILE
59
23.787
26.717
2.531
1.00
23.63

ATOM
490
CG2
ILE
59
22.617
25.752
2.715
1.00
21.17

ATOM
491
CG1
ILE
59
23.570
28.021
3.307
1.00
22.62

ATOM
492
CD1
ILE
59
22.311
28.781
2.879
1.00
23.75

ATOM
493
C
ILE
59
25.133
24.618
2.448
1.00
23.06

ATOM
494
O
ILE
59
24.867
23.668
3.181
1.00
21.94

ATOM
495
N
THR
60
25.445
24.470
1.163
1.00
23.15

ATOM
496
CA
THR
60
25.510
23.149
0.552
1.00
23.53

ATOM
497
CB
THR
60
25.837
23.243
−0.956
1.00
22.65

ATOM
498
OG1
THR
60
24.787
23.946
−1.631
1.00
24.06

ATOM
499
CG2
THR
60
25.986
21.854
−1.562
1.00
22.93

ATOM
500
C
THR
60
26.596
22.333
1.244
1.00
22.48

ATOM
501
O
THR
60
26.423
21.148
1.514
1.00
24.18

ATOM
502
N
HIS
61
27.715
22.984
1.537
1.00
23.04

ATOM
503
CA
HIS
61
28.837
22.324
2.194
1.00
22.43

ATOM
504
CB
HIS
61
29.958
23.346
2.401
1.00
23.21

ATOM
505
CG
HIS
61
31.257
22.753
2.846
1.00
26.52

ATOM
506
CD2
HIS
61
32.298
23.298
3.520
1.00
28.76

ATOM
507
ND1
HIS
61
31.623
21.455
2.566
1.00
28.62

ATOM
508
CE1
HIS
61
32.830
21.224
3.049
1.00
27.83

ATOM
509
NE2
HIS
61
33.263
22.326
3.634
1.00
29.16

ATOM
510
C
HIS
61
28.356
21.753
3.528
1.00
22.71

ATOM
511
O
HIS
61
28.583
20.582
3.837
1.00
22.54

ATOM
512
N
ALA
62
27.659
22.579
4.297
1.00
21.43

ATOM
513
CA
ALA
62
27.141
22.168
5.596
1.00
22.12

ATOM
514
CB
ALA
62
26.597
23.392
6.349
1.00
17.66

ATOM
515
C
ALA
62
26.059
21.088
5.480
1.00
21.21

ATOM
516
O
ALA
62
25.959
20.208
6.340
1.00
22.10

ATOM
517
N
ILE
63
25.245
21.157
4.428
1.00
21.36

ATOM
518
CA
ILE
63
24.185
20.172
4.221
1.00
21.14

ATOM
519
CB
ILE
63
23.239
20.582
3.075
1.00
20.43

ATOM
520
CG2
ILE
63
22.333
19.429
2.711
1.00
20.13

ATOM
521
CG1
ILE
63
22.402
21.795
3.493
1.00
20.25

ATOM
522
CD1
ILE
63
21.416
22.260
2.425
1.00
22.13

ATOM
523
C
ILE
63
24.773
18.804
3.901
1.00
22.25

ATOM
524
O
ILE
63
24.238
17.779
4.323
1.00
22.39

ATOM
525
N
GLN
64
25.875
18.787
3.155
1.00
22.82

ATOM
526
CA
GLN
64
26.517
17.528
2.801
1.00
22.75

ATOM
527
CB
GLN
64
27.700
17.782
1.846
1.00
21.87

ATOM
528
CG
GLN
64
27.200
18.212
0.465
1.00
24.19

ATOM
529
CD
GLN
64
28.293
18.402
−0.582
1.00
26.74

ATOM
530
OE1
GLN
64
28.005
18.432
−1.783
1.00
29.29

ATOM
531
NE2
GLN
64
29.536
18.541
−0.140
1.00
22.66

ATOM
532
C
GLN
64
26.950
18.798
4.064
1.00
22.10

ATOM
533
O
GLN
64
26.872
15.575
4.139
1.00
21.93

ATOM
534
N
TYR
65
27.385
17.554
5.064
1.00
22.47

ATOM
535
CA
TYR
65
27.791
16.964
6.335
1.00
23.86

ATOM
536
CB
TYR
65
28.572
17.980
7.171
1.00
26.62

ATOM
537
CG
TYR
65
30.050
18.030
6.823
1.00
30.04

ATOM
538
CD1
TYR
65
30.895
16.963
7.140
1.00
32.17

ATOM
539
CE1
TYR
65
32.252
16.986
6.807
1.00
33.14

ATOM
540
CD2
TYR
65
30.599
19.128
6.160
1.00
30.53

ATOM
541
CE2
TYR
65
31.957
19.161
5.818
1.00
33.67

ATOM
542
CZ
TYR
65
32.777
18.086
6.147
1.00
36.28

ATOM
543
OH
TYR
65
34.122
18.109
5.821
1.00
40.50

ATOM
544
C
TYR
65
26.581
16.449
7.120
1.00
22.30

ATOM
545
O
TYR
65
26.702
15.498
7.888
1.00
23.33

ATOM
546
N
VAL
66
25.417
17.071
6.938
1.00
20.36

ATOM
547
CA
VAL
66
24.222
16.598
7.637
1.00
20.83

ATOM
548
CB
VAL
66
23.020
17.574
7.502
1.00
18.86

ATOM
549
CG1
VAL
66
21.784
16.965
8.176
1.00
19.22

ATOM
550
CG2
VAL
66
23.348
18.914
8.159
1.00
16.99

ATOM
551
C
VAL
66
23.830
15.246
7.040
1.00
20.81

ATOM
552
O
VAL
66
23.338
14.370
7.740
1.00
22.04

ATOM
553
N
VAL
67
24.048
15.085
5.739
1.00
22.31

ATOM
554
CA
VAL
67
23.740
13.830
5.062
1.00
21.44

ATOM
555
CB
VAL
67
23.989
13.943
3.544
1.00
22.66

ATOM
556
CG
VAL
67
23.770
12.593
2.872
1.00
22.40

ATOM
557
CG2
VAL
67
23.047
14.992
2.939
1.00
23.72

ATOM
558
C
VAL
67
24.624
12.726
5.653
1.00
22.20

ATOM
559
O
VAL
67
24.160
11.616
5.913
1.00
22.69

ATOM
560
N
GLU
68
25.896
13.040
5.879
1.00
23.93

ATOM
561
CA
GLU
68
26.825
12.072
6.463
1.00
25.73

ATOM
562
CB
GLU
68
28.241
12.652
6.483
1.00
31.22

ATOM
563
CG
GLU
68
28.790
12.972
5.097
1.00
35.81

ATOM
564
CD
GLU
68
29.333
11.745
4.375
1.00
42.48

ATOM
565
OE1
GLU
68
28.652
10.692
4.362
1.00
42.24

ATOM
566
OE2
GLU
68
30.449
11.841
3.808
1.00
45.88

ATOM
567
C
GLU
68
26.366
11.749
7.882
1.00
25.40

ATOM
568
O
GLU
68
26.432
10.597
8.322
1.00
23.68

ATOM
569
N
PHE
69
25.896
12.776
8.590
1.00
23.61

ATOM
570
CA
PHE
69
25.386
12.633
9.956
1.00
22.83

ATOM
571
CB
PHE
69
24.885
14.001
10.448
1.00
21.69

ATOM
572
CG
PHE
69
24.252
13.989
11.822
1.00
24.10

ATOM
573
CD1
PHE
69
24.903
13.412
12.912
1.00
21.29

ATOM
574
CD2
PHE
69
23.018
14.613
12.034
1.00
23.32

ATOM
575
CE1
PHE
69
24.341
13.459
14.184
1.00
22.08

ATOM
576
CE2
PHE
69
22.444
14.667
13.308
1.00
20.43

ATOM
577
CZ
PHE
69
23.106
14.089
14.386
1.00
22.91

ATOM
578
C
PHE
69
24.253
11.598
9.967
1.00
23.85

ATOM
579
O
PHE
69
24.265
10.659
10.764
1.00
25.22

ATOM
580
N
ALA
70
23.292
11.757
9.058
1.00
23.28

ATOM
581
CA
ALA
70
22.151
10.851
8.962
1.00
22.31

ATOM
582
CB
ALA
70
21.163
11.382
7.926
1.00
22.02

ATOM
583
C
ALA
70
22.538
9.406
8.618
1.00
22.95

ATOM
584
O
ALA
70
22.011
8.457
9.205
1.00
21.88

ATOM
585
N
LYS
71
23.449
9.241
7.664
1.00
23.24

ATOM
586
CA
LYS
71
23.889
7.911
7.249
1.00
26.69

ATOM
587
CB
LYS
71
24.853
8.026
6.065
1.00
27.02

ATOM
588
CG
LYS
71
24.246
8.701
4.848
1.00
28.09

ATOM
589
CD
LYS
71
25.300
9.022
3.802
1.00
29.71

ATOM
590
CE
LYS
71
25.970
7.770
3.257
1.00
30.06

ATOM
591
NZ
LYS
71
26.968
8.147
2.221
1.00
33.92

ATOM
592
C
LYS
71
24.557
7.114
8.379
1.00
26.63

ATOM
593
O
LYS
71
24.536
5.880
8.370
1.00
26.95

ATOM
594
N
ARG
72
25.144
7.808
9.347
1.00
24.99

ATOM
595
CA
ARG
72
25.804
7.120
10.449
1.00
27.31

ATOM
596
CB
ARG
72
27.051
7.892
10.880
1.00
28.59

ATOM
597
CG
ARG
72
28.031
8.064
9.732
1.00
29.69

ATOM
598
CD
ARG
72
29.365
8.593
10.180
1.00
31.03

ATOM
599
NE
ARG
72
30.268
8.732
9.044
1.00
33.59

ATOM
600
CZ
ARG
72
31.546
9.081
9.145
1.00
38.36

ATOM
601
NH1
ARG
72
32.076
9.326
10.338
1.00
39.73

ATOM
602
NH2
ARG
72
32.291
9.194
8.054
1.00
39.15

ATOM
603
C
ARG
72
24.891
6.874
11.643
1.00
27.40

ATOM
604
O
ARG
72
25.333
6.367
12.675
1.00
29.05

ATOM
605
N
ILE
73
23.618
7.243
11.504
1.00
26.22

ATOM
606
CA
ILE
73
22.648
7.015
12.566
1.00
24.04

ATOM
607
CB
ILE
73
21.631
8.178
12.705
1.00
22.57

ATOM
608
CG2
ILE
73
20.568
7.810
13.744
1.00
23.16

ATOM
609
CG1
ILE
73
22.352
9.463
13.124
1.00
23.44

ATOM
610
CD1
ILE
73
21.412
10.645
13.411
1.00
23.02

ATOM
611
C
ILE
73
21.884
5.747
12.205
1.00
25.40

ATOM
612
O
ILE
73
21.067
5.737
11.276
1.00
23.63

ATOM
613
N
THR
74
22.155
4.679
12.947
1.00
25.29

ATOM
614
CA
THR
74
21.521
3.388
12.712
1.00
27.03

ATOM
615
CB
THR
74
21.790
2.433
13.878
1.00
29.63

ATOM
616
OG1
THR
74
23.157
2.555
14.286
1.00
33.21

ATOM
617
CG2
THR
74
21.531
0.998
13.445
1.00
33.49

ATOM
618
C
THR
74
20.007
3.466
12.510
1.00
25.59

ATOM
619
O
THR
74
19.479
2.985
11.508
1.00
25.68

ATOM
620
N
GLY
75
19.315
4.063
13.472
1.00
26.41

ATOM
621
CA
GLY
75
17.868
4.181
13.388
1.00
25.95

ATOM
622
C
GLY
75
17.382
4.896
12.139
1.00
25.86

ATOM
623
O
GLY
75
16.324
4.563
11.603
1.00
25.03

ATOM
624
N
PHE
76
18.146
5.877
11.667
1.00
24.84

ATOM
625
CA
PHE
76
17.752
6.612
10.466
1.00
25.41

ATOM
626
CB
PHE
76
18.643
7.847
10.259
1.00
23.08

ATOM
627
CG
PHE
76
18.319
8.634
9.005
1.00
25.15

ATOM
628
CD1
PHE
76
18.889
8.291
7.778
1.00
25.38

ATOM
629
CD2
PHE
76
17.443
9.714
9.050
1.00
23.74

ATOM
630
CE1
PHE
76
18.592
9.015
6.621
1.00
25.08

ATOM
631
CE2
PHE
76
17.140
10.445
7.891
1.00
24.62

ATOM
632
CZ
PHE
76
17.717
10.092
6.680
1.00
22.76

ATOM
633
C
PHE
76
17.828
5.717
9.240
1.00
24.88

ATOM
634
O
PHE
76
16.888
5.665
8.447
1.00
24.05

ATOM
635
N
MET
77
18.943
5.007
9.088
1.00
25.71

ATOM
636
CA
MET
77
19.123
4.136
7.937
1.00
26.70

ATOM
637
CB
MET
77
20.575
3.655
7.852
1.00
28.75

ATOM
638
CG
MET
77
21.577
4.773
7.554
1.00
30.31

ATOM
639
SD
MET
77
21.118
5.827
6.136
1.00
31.94

ATOM
640
CE
MET
77
21.818
4.891
4.717
1.00
35.36

ATOM
641
C
MET
77
18.164
2.947
7.920
1.00
28.58

ATOM
642
O
MET
77
18.071
2.233
6.919
1.00
28.47

ATOM
643
N
GLU
78
17.449
2.737
9.022
1.00
29.72

ATOM
644
CA
GLU
78
16.477
1.652
9.091
1.00
30.71

ATOM
645
CB
GLU
78
16.312
1.153
10.525
1.00
32.46

ATOM
646
CG
GLU
78
17.393
0.187
10.966
1.00
38.31

ATOM
647
CD
GLU
78
17.235
−0.231
12.411
1.00
40.71

ATOM
648
OE1
GLU
78
16.118
−0.633
12.794
1.00
43.62

ATOM
649
OE2
GLU
78
18.226
−0.160
13.163
1.00
43.48

ATOM
650
C
GLU
78
15.129
2.121
8.558
1.00
31.42

ATOM
651
O
GLU
78
14.226
1.315
8.336
1.00
29.99

ATOM
652
N
LEU
79
14.984
3.428
8.368
1.00
30.08

ATOM
653
CA
LEU
79
13.735
3.958
7.832
1.00
29.88

ATOM
654
CB
LEU
79
13.658
5.476
8.044
1.00
25.44

ATOM
655
CG
LEU
79
13.653
5.967
9.495
1.00
25.48

ATOM
656
CD1
LEU
79
13.735
7.483
9.516
1.00
23.35

ATOM
657
CD2
LEU
79
12.392
5.480
10.219
1.00
24.40

ATOM
658
C
LEU
79
13.745
3.633
6.339
1.00
29.03

ATOM
659
O
LEU
79
14.815
3.562
5.735
1.00
26.93

ATOM
660
N
CYS
80
12.573
3.419
5.744
1.00
30.41

ATOM
661
CA
CYS
80
12.524
3.114
4.314
1.00
32.22

ATOM
662
CB
CYS
80
11.081
2.931
3.830
1.00
33.77

ATOM
663
SG
CYS
80
10.113
4.443
3.665
1.00
35.11

ATOM
664
C
CYS
80
13.182
4.281
3.582
1.00
32.79

ATOM
665
O
CYS
80
13.107
5.432
4.032
1.00
31.43

ATOM
666
N
GLN
81
13.825
3.986
2.458
1.00
32.81

ATOM
667
CA
GLN
81
14.533
5.009
1.694
1.00
33.38

ATOM
668
CB
GLN
81
15.144
4.401
0.433
1.00
36.20

ATOM
669
CG
GLN
81
15.988
5.382
−0.353
1.00
40.19

ATOM
670
CD
GLN
81
16.894
4.693
−1.346
1.00
42.67

ATOM
671
OE1
GLN
81
16.429
4.055
−2.295
1.00
44.22

ATOM
672
NE2
GLN
81
18.201
4.808
−1.128
1.00
42.74

ATOM
673
C
GLN
81
13.702
6.225
1.317
1.00
32.60

ATOM
674
O
GLN
81
14.218
7.346
1.286
1.00
31.70

ATOM
675
N
ASN
82
12.423
6.017
1.019
1.00
30.05

ATOM
676
CA
ASN
82
11.571
7.139
0.655
1.00
29.42

ATOM
677
CB
ASN
82
10.160
6.665
0.317
1.00
30.85

ATOM
678
CG
ASN
82
9.211
7.818
0.086
1.00
33.27

ATOM
679
OD1
ASN
82
8.605
8.345
1.026
1.00
35.99

ATOM
680
ND2
ASN
82
9.091
8.236
−1.168
1.00
34.74

ATOM
681
C
ASN
82
11.508
8.175
1.775
1.00
27.40

ATOM
682
O
ASN
82
11.635
9.372
1.527
1.00
26.11

ATOM
683
N
ASP
83
11.310
7.716
3.008
1.00
26.77

ATOM
684
CA
ASP
83
11.236
8.635
4.140
1.00
25.04

ATOM
685
CB
ASP
83
10.629
7.921
5.354
1.00
24.28

ATOM
686
CG
ASP
83
9.136
7.649
5.175
1.00
25.67

ATOM
687
OD1
ASP
83
8.564
8.116
4.166
1.00
26.27

ATOM
688
OD2
ASP
83
8.531
6.978
6.034
1.00
25.59

ATOM
689
C
ASP
83
12.594
9.253
4.471
1.00
23.54

ATOM
690
O
ASP
83
12.663
10.407
4.886
1.00
24.66

ATOM
691
N
GLN
84
13.672
8.497
4.276
1.00
22.13

ATOM
692
CA
GLN
84
15.008
9.029
4.518
1.00
23.18

ATOM
693
CB
GLN
84
16.076
8.012
4.118
1.00
22.97

ATOM
694
CG
GLN
84
16.201
6.783
5.019
1.00
24.40

ATOM
695
CD
GLN
84
17.278
5.826
4.511
1.00
23.49

ATOM
696
OE1
GLN
84
18.170
6.233
3.777
1.00
24.96

ATOM
697
NE2
GLN
84
17.202
4.563
4.916
1.00
22.35

ATOM
698
C
GLN
84
15.176
10.290
3.663
1.00
24.86

ATOM
699
O
GLN
84
15.624
11.331
4.147
1.00
24.41

ATOM
700
N
ILE
85
14.819
10.175
2.384
1.00
24.70

ATOM
701
CA
ILE
85
14.908
11.283
1.433
1.00
24.80

ATOM
702
CB
ILE
85
14.426
10.838
0.013
1.00
26.48

ATOM
703
CG2
ILE
85
14.299
12.043
−0.917
1.00
23.15

ATOM
704
CG1
ILE
85
15.410
9.827
−0.588
1.00
26.97

ATOM
705
CD1
ILE
85
16.766
10.354
−0.861
1.00
29.45

ATOM
706
C
ILE
85
14.067
12.473
1.905
1.00
24.78

ATOM
707
O
ILE
85
14.539
13.614
1.914
1.00
25.40

ATOM
708
N
LEU
86
12.829
12.203
2.310
1.00
23.18

ATOM
709
CA
LEU
86
11.935
13.259
2.784
1.00
22.88

ATOM
710
CB
LEU
86
10.554
12.687
3.114
1.00
22.96

ATOM
711
CG
LEU
86
9.712
12.313
1.902
1.00
28.74

ATOM
712
CD1
LEU
86
8.410
11.644
2.366
1.00
27.61

ATOM
713
CD2
LEU
86
9.425
13.575
1.084
1.00
29.85

ATOM
714
C
LEU
86
12.480
13.973
4.013
1.00
21.25

ATOM
715
O
LEU
86
12.448
15.193
4.089
1.00
21.77

ATOM
716
N
LEU
87
12.965
13.213
4.986
1.00
22.23

ATOM
717
CA
LEU
87
13.510
13.821
6.196
1.00
20.76

ATOM
718
CB
LEU
87
13.946
12.736
7.186
1.00
20.64

ATOM
719
CG
LEU
87
12.830
11.876
7.789
1.00
20.81

ATOM
720
CD1
LEU
87
13.425
10.787
8.681
1.00
21.55

ATOM
721
CD2
LEU
87
11.901
12.762
8.590
1.00
21.01

ATOM
722
C
LEU
87
14.696
14.727
5.860
1.00
21.15

ATOM
723
O
LEU
87
14.808
15.842
6.367
1.00
21.87

ATOM
724
N
LEU
88
15.585
14.246
5.003
1.00
20.92

ATOM
725
CA
LEU
88
16.744
15.039
4.624
1.00
22.07

ATOM
726
CB
LEU
88
17.736
14.172
3.837
1.00
20.79

ATOM
727
CG
LEU
88
18.572
13.279
4.759
1.00
24.02

ATOM
728
CD1
LEU
88
19.333
12.241
3.956
1.00
21.15

ATOM
729
CD2
LEU
88
19.534
14.159
5.556
1.00
20.95

ATOM
730
C
LEU
88
16.380
16.293
3.831
1.00
22.47

ATOM
731
O
LEU
88
16.876
17.380
4.121
1.00
22.21

ATOM
732
N
LYS
89
15.505
16.153
2.841
1.00
24.00

ATOM
733
CA
LYS
89
15.106
17.303
2.028
1.00
25.58

ATOM
734
CB
LYS
89
14.174
16.855
0.897
1.00
28.38

ATOM
735
CG
LYS
89
13.626
18.006
0.053
1.00
33.25

ATOM
736
CD
LYS
89
12.677
17.499
−1.032
1.00
36.96

ATOM
737
CE
LYS
89
12.083
18.647
−1.857
1.00
40.68

ATOM
738
NZ
LYS
89
13.067
19.285
−2.776
1.00
41.21

ATOM
739
C
LYS
89
14.416
18.384
2.861
1.00
23.76

ATOM
740
O
LYS
89
14.693
19.572
2.716
1.00
23.44

ATOM
741
N
SER
90
13.518
17.972
3.745
1.00
24.58

ATOM
742
CA
SER
90
12.806
18.943
4.559
1.00
24.92

ATOM
743
CB
SER
90
11.462
18.359
5.011
1.00
25.41

ATOM
744
OG
SER
90
11.643
17.177
5.770
1.00
25.27

ATOM
745
C
SER
90
13.585
19.418
5.785
1.00
24.40

ATOM
746
O
SER
90
13.377
20.536
6.255
1.00
24.10

ATOM
747
N
GLY
91
14.493
18.587
6.290
1.00
22.98

ATOM
748
CA
GLY
91
15.210
18.966
7.496
1.00
22.61

ATOM
749
C
GLY
91
16.696
19.258
7.446
1.00
23.29

ATOM
750
O
GLY
91
17.268
19.627
8.473
1.00
22.29

ATOM
751
N
CYS
92
17.332
19.116
6.284
1.00
23.33

ATOM
752
CA
CYS
92
18.770
19.368
6.205
1.00
23.73

ATOM
753
CB
CYS
92
19.291
19.140
4.781
1.00
26.18

ATOM
754
SG
CYS
92
18.549
20.198
3.516
1.00
35.39

ATOM
755
C
CYS
92
19.151
20.772
6.668
1.00
22.55

ATOM
756
O
CYS
92
20.073
20.938
7.467
1.00
20.78

ATOM
757
N
LEU
93
18.442
21.782
6.176
1.00
20.74

ATOM
758
CA
LEU
93
18.762
23.153
6.549
1.00
20.88

ATOM
759
CB
LEU
93
18.001
24.147
5.659
1.00
19.11

ATOM
760
CG
LEU
93
18.457
25.615
5.791
1.00
22.77

ATOM
761
CD1
LEU
93
19.968
25.732
5.556
1.00
20.31

ATOM
762
CD2
LEU
93
17.689
26.483
4.787
1.00
21.80

ATOM
763
C
LEU
93
18.478
23.427
8.024
1.00
20.09

ATOM
764
O
LEU
93
19.190
24.205
8.667
1.00
21.56

ATOM
765
N
GLU
94
17.452
22.788
8.568
1.00
18.63

ATOM
766
CA
GLU
94
17.125
22.979
9.975
1.00
22.09

ATOM
767
CB
GLU
94
15.813
22.273
10.335
1.00
20.52

ATOM
768
CG
GLU
94
14.643
22.753
9.497
1.00
23.52

ATOM
769
CD
GLU
94
13.303
22.276
10.027
1.00
24.62

ATOM
770
OE1
GLU
94
13.285
21.458
10.972
1.00
25.58

ATOM
771
OE2
GLU
94
12.268
22.724
9.492
1.00
26.18

ATOM
772
C
GLU
94
18.267
22.440
10.828
1.00
21.56

ATOM
773
O
GLU
94
18.622
23.035
11.840
1.00
23.14

ATOM
774
N
VAL
95
18.847
21.315
10.419
1.00
22.47

ATOM
775
CA
VAL
95
19.970
20.757
11.167
1.00
21.92

ATOM
776
CB
VAL
95
20.358
19.348
10.660
1.00
20.19

ATOM
777
CG1
VAL
95
21.640
18.884
11.347
1.00
17.76

ATOM
778
CG2
VAL
95
19.230
18.359
10.954
1.00
21.38

ATOM
779
C
VAL
95
21.179
21.690
11.043
1.00
20.91

ATOM
780
O
VAL
95
21.891
21.921
12.022
1.00
23.34

ATOM
781
N
VAL
96
21.419
22.219
9.843
1.00
20.72

ATOM
782
CA
VAL
96
22.544
23.142
9.640
1.00
20.86

ATOM
783
CB
VAL
96
22.632
23.609
8.168
1.00
20.89

ATOM
784
CG1
VAL
96
23.622
24.766
8.034
1.00
21.60

ATOM
795
CG2
VAL
96
23.078
22.435
7.285
1.00
22.01

ATOM
786
C
VAL
96
22.384
24.369
10.545
1.00
20.92

ATOM
787
O
VAL
96
23.356
24.873
11.119
1.00
20.53

ATOM
788
N
LEU
97
21.151
24.847
10.672
1.00
21.56

ATOM
789
CA
LEU
97
20.879
26.008
11.507
1.00
22.41

ATOM
790
CB
LEU
97
19.414
26.427
11.382
1.00
24.63

ATOM
791
CG
LEU
97
19.039
27.746
12.062
1.00
27.57

ATOM
792
CD1
LEU
97
19.785
28.888
11.375
1.00
27.68

ATOM
793
CD2
LEU
97
17.522
27.969
11.984
1.00
27.40

ATOM
794
C
LEU
97
21.196
25.687
12.963
1.00
23.37

ATOM
795
O
LEU
97
21.774
26.510
13.670
1.00
24.02

ATOM
796
N
VAL
98
20.795
24.505
13.424
1.00
22.24

ATOM
797
CA
VAL
98
21.083
24.124
14.801
1.00
22.66

ATOM
798
CB
VAL
98
20.454
22.753
15.168
1.00
24.14

ATOM
799
CG1
VAL
98
20.950
22.295
16.540
1.00
21.61

ATOM
800
CG2
VAL
98
18.936
22.872
15.184
1.00
22.31

ATOM
801
C
VAL
98
22.598
24.041
14.977
1.00
21.26

ATOM
802
O
VAL
98
23.147
24.583
15.930
1.00
23.35

ATOM
803
N
ARG
99
23.275
23.381
14.043
1.00
21.04

ATOM
804
CA
ARG
99
24.728
23.238
14.126
1.00
22.66

ATOM
805
CB
ARG
99
25.241
22.338
12.997
1.00
21.34

ATOM
806
CG
ARG
99
24.958
20.860
13.204
1.00
19.68

ATOM
807
CD
ARG
99
25.493
20.040
12.042
1.00
20.91

ATOM
808
NE
ARG
99
25.596
18.628
12.392
1.00
19.97

ATOM
809
CZ
ARG
99
26.207
17.710
11.651
1.00
21.46

ATOM
810
NH1
ARG
99
26.774
18.047
10.499
1.00
19.48

ATOM
811
NH2
ARG
99
26.268
16.456
12.077
1.00
19.49

ATOM
812
C
ARG
99
25.444
24.586
14.068
1.00
23.66

ATOM
813
O
ARG
99
26.496
24.770
14.680
1.00
22.32

ATOM
814
N
MET
100
24.873
25.524
13.325
1.00
24.98

ATOM
815
CA
MET
100
25.468
26.849
13.200
1.00
26.11

ATOM
816
CB
MET
100
24.580
27.732
12.315
1.00
24.69

ATOM
817
CG
MET
100
25.125
29.131
12.096
1.00
28.62

ATOM
818
SD
MET
100
23.935
30.203
11.266
1.00
30.73

ATOM
819
CE
MET
100
22.917
30.695
12.620
1.00
28.23

ATOM
820
C
MET
100
25.647
27.500
14.580
1.00
26.32

ATOM
821
O
MET
100
26.560
28.303
14.791
1.00
25.50

ATOM
822
N
CYS
101
24.782
27.140
15.524
1.00
26.14

ATOM
823
CA
CYS
101
24.857
27.716
16.861
1.00
26.26

ATOM
824
CB
CYS
101
23.647
27.273
17.686
1.00
26.15

ATOM
825
SG
CYS
101
22.070
27.833
16.958
1.00
28.21

ATOM
826
C
CYS
101
26.155
27.369
17.579
1.00
26.31

ATOM
827
O
CYS
101
26.556
28.064
18.512
1.00
27.18

ATOM
828
N
ARG
102
26.810
26.300
17.134
1.00
26.05

ATOM
829
CA
ARG
102
28.080
25.863
17.715
1.00
25.81

ATOM
830
CB
ARG
102
28.487
24.477
17.194
1.00
24.97

ATOM
831
CG
ARG
102
27.477
23.360
17.374
1.00
24.25

ATOM
832
CD
ARG
102
27.899
22.131
16.567
1.00
24.77

ATOM
833
NE
ARG
102
29.120
21.499
17.075
1.00
24.27

ATOM
834
CZ
ARG
102
30.251
21.376
16.384
1.00
25.69

ATOM
835
NH1
ARG
102
30.334
21.847
15.146
1.00
22.95

ATOM
836
NH2
ARG
102
31.300
20.763
16.924
1.00
24.83

ATOM
837
C
ARG
102
29.167
26.837
17.290
1.00
25.16

ATOM
838
O
ARG
102
30.189
26.965
17.956
1.00
26.46

ATOM
839
N
ALA
103
28.949
27.499
16.158
1.00
25.50

ATOM
840
CA
ALA
103
29.925
28.438
15.610
1.00
24.73

ATOM
841
CB
ALA
103
30.282
28.031
14.191
1.00
24.76

ATOM
842
C
ALA
103
29.412
29.869
15.626
1.00
25.49

ATOM
843
O
ALA
103
29.663
30.641
14.696
1.00
26.25

ATOM
844
N
PHE
104
28.701
30.220
16.693
1.00
24.81

ATOM
845
CA
PHE
104
28.138
31.552
16.837
1.00
24.87

ATOM
846
CB
PHE
104
26.612
31.463
16.834
1.00
24.62

ATOM
847
CG
PHE
104
25.912
32.800
16.868
1.00
27.48

ATOM
848
CD1
PHE
104
25.548
33.383
18.082
1.00
27.30

ATOM
849
CD2
PHE
104
25.599
33.465
15.685
1.00
25.70

ATOM
850
CE1
PHE
104
24.876
34.610
18.115
1.00
27.97

ATOM
851
CE2
PHE
104
24.930
34.693
15.708
1.00
26.67

ATOM
852
CZ
PHE
104
24.568
35.263
16.923
1.00
25.05

ATOM
853
C
PHE
104
28.637
32.156
18.145
1.00
26.24

ATOM
854
O
PHE
104
28.624
31.504
19.188
1.00
25.16

ATOM
855
N
ASN
105
29.095
33.398
18.078
1.00
24.14

ATOM
856
CA
ASN
105
29.594
34.080
19.259
1.00
25.15

ATOM
857
CB
ASN
105
30.833
34.889
18.884
1.00
25.27

ATOM
858
CG
ASN
105
31.414
35.640
20.054
1.00
28.22

ATOM
859
OD1
ASN
105
30.811
35.715
21.125
1.00
29.75

ATOM
860
ND2
ASN
105
32.592
36.211
19.853
1.00
28.02

ATOM
861
C
ASN
105
28.471
34.999
19.744
1.00
25.46

ATOM
862
O
ASN
105
28.218
36.043
19.148
1.00
23.70

ATOM
863
N
PRO
106
27.784
34.615
20.835
1.00
26.30

ATOM
864
CD
PRO
106
27.965
33.373
21.611
1.00
27.28

ATOM
865
CA
PRO
106
26.680
35.414
21.382
1.00
27.94

ATOM
866
CB
PRO
106
25.995
34.442
22.339
1.00
27.49

ATOM
867
CG
PRO
106
27.150
33.646
22.867
1.00
27.98

ATOM
868
C
PRO
106
27.052
36.731
22.059
1.00
28.50

ATOM
869
O
PRO
106
26.169
37.481
22.470
1.00
29.76

ATOM
870
N
LEU
107
28.344
37.024
22.173
1.00
28.28

ATOM
871
CA
LEU
107
28.761
38.277
22.800
1.00
30.25

ATOM
872
CB
LEU
107
30.150
38.138
23.444
1.00
28.28

ATOM
873
CG
LEU
107
30.176
37.231
24.686
1.00
31.14

ATOM
874
CD1
LEU
107
31.562
37.188
25.277
1.00
29.40

ATOM
875
CD2
LEU
107
29.192
37.746
25.726
1.00
32.31

ATOM
876
C
LEU
107
28.758
39.433
21.807
1.00
29.75

ATOM
877
O
LEU
107
28.332
40.533
22.142
1.00
31.64

ATOM
878
N
ASN
108
29.231
39.193
20.589
1.00
28.78

ATOM
879
CA
ASN
108
29.249
40.246
19.580
1.00
28.18

ATOM
880
CB
ASN
108
30.681
40.517
19.107
1.00
27.56

ATOM
881
CG
ASN
108
31.362
39.279
18.538
1.00
28.12

ATOM
882
OD1
ASN
108
30.733
38.238
18.347
1.00
26.25

ATOM
883
ND2
ASN
108
32.657
39.396
18.257
1.00
24.43

ATOM
884
C
ASN
108
28.364
39.894
18.386
1.00
27.75

ATOM
885
O
ASN
108
28.432
40.537
17.343
1.00
27.33

ATOM
886
N
ASN
109
27.535
38.870
18.556
1.00
27.69

ATOM
887
CA
ASN
109
26.627
38.418
17.512
1.00
28.83

ATOM
888
CB
ASN
109
25.465
39.395
17.353
1.00
29.93

ATOM
889
CG
ASN
109
24.546
39.387
18.543
1.00
32.72

ATOM
890
OD1
ASN
109
24.216
38.324
19.072
1.00
32.17

ATOM
891
ND2
ASN
109
24.116
40.575
18.973
1.00
31.31

ATOM
892
C
ASN
109
27.293
38.222
16.164
1.00
27.63

ATOM
893
O
ASN
109
26.918
38.861
15.183
1.00
27.80

ATOM
894
N
THR
110
28.283
37.342
16.124
1.00
26.91

ATOM
895
CA
THR
110
28.990
37.042
14.889
1.00
26.50

ATOM
896
CB
THR
110
30.469
37.468
14.967
1.00
25.46

ATOM
897
OG1
THR
110
31.071
36.887
16.130
1.00
24.60

ATOM
898
CG2
THR
110
30.587
38.987
15.050
1.00
26.91

ATOM
899
C
THR
110
28.908
35.535
14.668
1.00
26.44

ATOM
900
O
THR
110
28.813
34.765
15.625
1.00
26.49

ATOM
901
N
VAL
111
28.928
35.124
13.407
1.00
25.62

ATOM
902
CA
VAL
111
28.859
33.713
13.058
1.00
25.05

ATOM
903
CB
VAL
111
27.550
33.386
12.292
1.00
26.15

ATOM
904
CG1
VAL
111
27.581
34.012
10.893
1.00
25.65

ATOM
905
CG2
VAL
111
27.364
31.875
12.207
1.00
25.76

ATOM
906
C
VAL
111
30.056
33.361
12.178
1.00
25.27

ATOM
907
O
VAL
111
30.541
34.204
11.415
1.00
24.98

ATOM
908
N
LEU
112
30.536
32.126
12.302
1.00
23.55

ATOM
909
CA
LEU
112
31.677
31.660
11.520
1.00
24.51

ATOM
910
CB
LEU
112
32.171
30.316
12.067
1.00
24.17

ATOM
911
CG
LEU
112
33.323
29.570
11.384
1.00
26.81

ATOM
912
CD1
LEU
112
34.579
30.439
11.321
1.00
24.50

ATOM
913
CD2
LEU
112
33.603
28.292
12.176
1.00
26.23

ATOM
914
C
LEU
112
31.251
31.512
10.063
1.00
25.07

ATOM
915
O
LEU
112
30.347
30.734
9.751
1.00
23.68

ATOM
916
N
PHE
113
31.905
32.267
9.183
1.00
25.79

ATOM
917
CA
PHE
113
31.595
32.240
7.759
1.00
27.26

ATOM
918
CB
PHE
113
30.686
33.415
7.399
1.00
26.26

ATOM
919
CG
PHE
113
30.216
33.399
5.975
1.00
26.51

ATOM
920
CD1
PHE
113
29.338
32.412
5.528
1.00
27.75

ATOM
921
CD2
PHE
113
30.661
34.358
5.073
1.00
26.90

ATOM
922
CE1
PHE
113
28.910
32.380
4.199
1.00
27.83

ATOM
923
CE2
PHE
113
30.239
34.336
3.736
1.00
27.68

ATOM
924
CZ
PHE
113
29.361
33.344
3.302
1.00
26.77

ATOM
925
C
PHE
113
32.885
32.318
6.954
1.00
28.10

ATOM
926
O
PHE
113
33.651
33.271
7.079
1.00
29.91

ATOM
927
N
GLU
114
33.117
31.310
6.122
1.00
30.65

ATOM
928
CA
GLU
114
34.325
31.243
5.312
1.00
31.06

ATOM
929
CB
GLU
114
34.296
32.295
4.188
1.00
30.36

ATOM
930
CG
GLU
114
33.108
32.146
3.220
1.00
33.61

ATOM
931
CD
GLU
114
33.194
33.074
2.006
1.00
36.26

ATOM
932
OE1
GLU
114
33.847
34.137
2.098
1.00
37.14

ATOM
933
OE2
GLU
114
32.596
32.746
0.960
1.00
36.76

ATOM
934
C
GLU
114
35.579
31.416
6.169
1.00
31.09

ATOM
935
O
GLU
114
36.425
32.267
5.893
1.00
29.44

ATOM
936
N
GLY
115
35.678
30.619
7.232
1.00
31.65

ATOM
937
CA
GLY
115
36.862
30.653
8.077
1.00
31.02

ATOM
938
C
GLY
115
36.987
31.636
9.227
1.00
31.03

ATOM
939
O
GLY
115
37.850
31.453
10.081
1.00
31.02

ATOM
940
N
LYS
116
36.165
32.678
9.266
1.00
30.47

ATOM
941
CA
LYS
116
36.247
33.640
10.364
1.00
29.13

ATOM
942
CB
LYS
116
37.081
34.850
9.950
1.00
31.65

ATOM
943
CG
LYS
116
38.518
34.542
9.546
1.00
35.17

ATOM
944
CD
LYS
116
39.156
35.784
8.933
1.00
39.50

ATOM
945
CE
LYS
116
40.598
35.550
8.517
1.00
41.93

ATOM
946
HZ
LYS
116
41.482
35.336
9.699
1.00
46.16

ATOM
947
C
LYS
116
34.855
34.108
10.773
1.00
28.58

ATOM
948
O
LYS
116
33.883
33.914
10.035
1.00
25.63

ATOM
949
N
TYR
117
34.773
34.731
11.947
1.00
26.38

ATOM
950
CA
TYR
117
33.513
35.241
12.473
1.00
26.28

ATOM
951
CB
TYR
117
33.557
35.311
14.006
1.00
27.82

ATOM
952
CG
TYR
117
33.470
33.964
14.684
1.00
25.87

ATOM
953
CD1
TYR
117
34.524
33.048
14.605
1.00
27.04

ATOM
954
CE1
TYR
117
34.426
31.782
15.190
1.00
26.50

ATOM
955
CD2
TYR
117
32.316
33.585
15.369
1.00
23.65

ATOM
956
CE2
TYR
117
32.208
32.329
15.953
1.00
26.33

ATOM
957
CZ
TYR
117
33.263
31.433
15.858
1.00
26.31

ATOM
958
OH
TYR
117
33.136
30.179
16.405
1.00
29.08

ATOM
959
C
TYR
117
33.191
36.624
11.922
1.00
27.89

ATOM
960
O
TYR
117
34.063
37.491
11.837
1.00
27.82

ATOM
961
N
GLY
118
31.932
36.821
11.551
1.00
27.62

ATOM
962
CA
GLY
118
31.503
38.104
11.029
1.00
27.35

ATOM
963
C
GLY
118
30.086
38.415
11.476
1.00
27.40

ATOM
964
O
GLY
118
29.275
37.502
11.644
1.00
26.12

ATOM
965
N
GLY
119
29.787
39.698
11.673
1.00
27.51

ATOM
966
CA
GLY
119
28.455
40.092
12.104
1.00
28.25

ATOM
967
C
GLY
119
27.465
39.994
10.964
1.00
30.48

ATOM
968
O
GLY
119
27.845
39.624
9.852
1.00
32.66

ATOM
969
N
MET
120
26.203
40.328
11.215
1.00
30.06

ATOM
970
CA
MET
120
25.200
40.245
10.159
1.00
33.29

ATOM
971
CB
MET
120
23.786
40.417
10.742
1.00
35.95

ATOM
972
CG
MET
120
23.464
41.793
11.321
1.00
40.01

ATOM
973
SD
MET
120
23.194
43.077
10.066
1.00
44.66

ATOM
974
CE
MET
120
21.580
42.608
9.449
1.00
38.51

ATOM
975
C
MET
120
25.423
41.233
9.010
1.00
33.96

ATOM
976
O
MET
120
24.889
41.036
7.916
1.00
32.84

ATOM
977
N
GLN
121
26.218
42.280
9.245
1.00
34.68

ATOM
978
CA
GLN
121
26.489
43.281
8.209
1.00
36.23

ATOM
979
CB
GLN
121
27.204
44.509
8.794
1.00
37.39

ATOM
980
CG
GLN
121
28.683
44.292
9.088
1.00
40.21

ATOM
981
CD
GLN
121
28.930
43.759
10.485
1.00
42.57

ATOM
982
OE1
GLN
121
28.035
43.184
11.111
1.00
42.30

ATOM
983
NE2
GLN
121
30.154
43.943
10.982
1.00
43.39

ATOM
984
C
GLN
121
27.357
42.670
7.117
1.00
36.52

ATOM
985
O
GLN
121
27.577
43.263
6.062
1.00
38.05

ATOM
986
N
MET
122
27.852
41.474
7.397
1.00
35.28

ATOM
987
CA
MET
122
28.686
40.731
6.474
1.00
32.99

ATOM
988
CB
MET
122
29.324
39.562
7.239
1.00
34.32

ATOM
989
CG
MET
122
30.068
38.536
6.417
1.00
32.66

ATOM
990
SD
MET
122
31.016
37.409
7.491
1.00
32.03

ATOM
991
CE
MET
122
29.704
36.572
8.406
1.00
29.49

ATOM
992
C
MET
122
27.819
40.225
5.317
1.00
33.06

ATOM
993
O
MET
122
28.315
39.986
4.219
1.00
31.80

ATOM
994
N
PHE
123
26.519
40.094
5.571
1.00
31.66

ATOM
995
CA
PHE
123
25.565
39.596
4.580
1.00
32.27

ATOM
996
CB
PHE
123
24.640
38.567
5.235
1.00
29.78

ATOM
997
CG
PHE
123
25.366
37.400
5.838
1.00
30.41

ATOM
998
CD1
PHE
123
25.875
36.387
5.030
1.00
28.95

ATOM
999
CD2
PHE
123
25.553
37.318
7.213
1.00
28.84

ATOM
1000
CE1
PHE
123
26.556
35.307
5.586
1.00
28.63

ATOM
1001
CE2
PHE
123
26.234
36.243
7.779
1.00
28.70

ATOM
1002
CZ
PHE
123
26.736
35.235
6.965
1.00
29.76

ATOM
1003
C
PHE
123
24.709
40.695
3.952
1.00
33.01

ATOM
1004
O
PHE
123
23.671
40.410
3.352
1.00
32.84

ATOM
1005
N
LYS
124
25.149
41.941
4.082
1.00
33.57

ATOM
1006
CA
LYS
124
24.409
43.075
3.542
1.00
35.39

ATOM
1007
CB
LYS
124
25.228
44.361
3.737
1.00
38.66

ATOM
1008
CG
LYS
124
24.439
45.645
3.501
1.00
43.12

ATOM
1009
CD
LYS
124
23.162
45.650
4.341
1.00
46.67

ATOM
1010
CE
LYS
124
22.286
46.866
4.040
1.00
49.30

ATOM
1011
NZ
LYS
124
20.975
46.787
4.753
1.00
48.16

ATOM
1012
C
LYS
124
24.005
42.923
2.071
1.00
33.97

ATOM
1013
O
LYS
124
22.858
43.169
1.719
1.00
34.76

ATOM
1014
N
ALA
125
24.936
42.497
1.219
1.00
34.80

ATOM
1015
CA
ALA
125
24.666
42.347
−0.215
1.00
34.52

ATOM
1016
CB
ALA
125
25.955
41.965
−0.953
1.00
33.38

ATOM
1017
C
ALA
125
23.548
41.366
−0.583
1.00
35.75

ATOM
1018
O
ALA
125
23.125
41.313
−1.738
1.00
35.49

ATOM
1019
N
LEU
126
23.071
40.581
0.378
1.00
35.88

ATOM
1020
CA
LEU
126
21.993
39.640
0.085
1.00
35.88

ATOM
1021
CB
LEU
126
21.877
38.583
1.181
1.00
34.67

ATOM
1022
CG
LEU
126
23.019
37.586
1.309
1.00
33.16

ATOM
1023
CD1
LEU
126
22.701
36.629
2.442
1.00
33.20

ATOM
1024
CD2
LEU
126
23.200
36.831
−0.006
1.00
31.66

ATOM
1025
C
LEU
126
20.661
40.360
−0.037
1.00
35.66

ATOM
1026
O
LEU
126
19.745
39.881
−0.699
1.00
37.30

ATOM
1027
N
GLY
127
20.556
41.509
0.618
1.00
36.88

ATOM
1028
CA
GLY
127
19.319
42.261
0.577
1.00
37.45

ATOM
1029
C
GLY
127
18.231
41.495
1.295
1.00
38.00

ATOM
1030
O
GLY
127
17.047
41.645
0.992
1.00
37.47

ATOM
1031
N
SER
128
18.637
40.672
2.257
1.00
38.76

ATOM
1032
CA
SER
128
17.696
39.862
3.024
1.00
38.85

ATOM
1033
CB
SER
128
17.783
38.399
2.575
1.00
39.65

ATOM
1034
OG
SER
128
17.675
38.280
1.167
1.00
40.93

ATOM
1035
C
SER
128
18.004
39.946
4.518
1.00
38.88

ATOM
1036
O
SER
128
18.142
38.916
5.184
1.00
38.92

ATOM
1037
N
ASP
129
18.104
41.160
5.050
1.00
38.31

ATOM
1038
CA
ASP
129
18.413
41.327
6.469
1.00
37.76

ATOM
1039
CB
ASP
129
18.513
42.809
6.837
1.00
38.81

ATOM
1040
CG
ASP
129
19.785
43.458
6.322
1.00
37.85

ATOM
1041
OD1
ASP
129
20.698
42.734
5.884
1.00
39.00

ATOM
1042
OD2
ASP
129
19.877
44.700
6.369
1.00
40.89

ATOM
1043
C
ASP
129
17.399
40.651
7.382
1.00
37.23

ATOM
1044
O
ASP
129
17.734
40.238
8.490
1.00
36.42

ATOM
1045
N
ASP
130
16.156
40.542
6.930
1.00
36.72

ATOM
1046
CA
ASP
130
15.143
39.901
7.755
1.00
36.80

ATOM
1047
CB
ASP
130
13.760
40.044
7.110
1.00
38.13

ATOM
1048
CG
ASP
130
13.722
39.535
5.688
1.00
40.50

ATOM
1049
OD1
ASP
130
14.726
39.717
4.969
1.00
40.76

ATOM
1050
OD2
ASP
130
12.680
38.969
5.285
1.00
41.30

ATOM
1051
C
ASP
130
15.507
38.430
7.958
1.00
34.04

ATOM
1052
O
ASP
130
15.376
37.899
9.058
1.00
32.59

ATOM
1053
N
LEU
131
15.974
37.779
6.897
1.00
31.60

ATOM
1054
CA
LEU
131
16.368
36.380
6.994
1.00
29.28

ATOM
1055
CB
LEU
131
16.735
35.812
5.615
1.00
28.37

ATOM
1056
CG
LEU
131
17.529
34.490
5.653
1.00
28.49

ATOM
1057
CD1
LEU
131
16.701
33.410
6.352
1.00
26.24

ATOM
1058
CD2
LEU
131
17.895
34.046
4.249
1.00
25.43

ATOM
1059
C
LEU
131
17.569
36.270
7.924
1.00
28.88

ATOM
1060
O
LEU
131
17.560
35.495
8.882
1.00
28.78

ATOM
1061
N
VAL
132
18.603
37.058
7.646
1.00
28.88

ATOM
1062
CA
VAL
132
19.805
37.032
8.473
1.00
28.97

ATOM
1063
CB
VAL
132
20.843
38.038
7.953
1.00
28.69

ATOM
1064
CG1
VAL
132
22.086
37.998
8.822
1.00
27.42

ATOM
1065
CG2
VAL
132
21.195
37.706
6.512
1.00
29.10

ATOM
1066
C
VAL
132
19.490
37.319
9.943
1.00
29.17

ATOM
1067
O
VAL
132
19.912
36.571
10.831
1.00
29.93

ATOM
1068
N
ASN
133
18.748
38.395
10.198
1.00
29.09

ATOM
1069
CA
ASN
133
18.367
38.759
11.562
1.00
28.91

ATOM
1070
CB
ASN
133
17.477
40.004
11.552
1.00
31.79

ATOM
1071
CG
ASN
133
18.275
41.297
11.466
1.00
35.19

ATOM
1072
OD1
ASN
133
17.728
42.352
11.149
1.00
36.03

ATOM
1073
ND2
ASN
133
19.569
41.222
11.765
1.00
34.40

ATOM
1074
C
ASN
133
17.634
37.620
12.266
1.00
28.71

ATOM
1075
O
ASN
133
17.850
37.376
13.453
1.00
28.36

ATOM
1076
N
GLU
134
16.758
36.928
11.546
1.00
27.60

ATOM
1077
CA
GLU
134
16.033
35.815
12.154
1.00
29.70

ATOM
1078
CB
GLU
134
14.904
35.340
11.235
1.00
30.25

ATOM
1079
CG
GLU
134
13.612
36.130
11.441
1.00
37.54

ATOM
1080
CD
GLU
134
12.429
35.572
10.672
1.00
39.03

ATOM
1081
OE1
GLU
134
12.311
34.333
10.568
1.00
42.45

ATOM
1082
OE2
GLU
134
11.604
36.376
10.186
1.00
43.40

ATOM
1083
C
GLU
134
16.978
34.659
12.484
1.00
28.63

ATOM
1084
O
GLU
134
16.867
34.040
13.540
1.00
27.53

ATOM
1085
N
ALA
135
17.916
34.385
11.583
1.00
28.23

ATOM
1086
CA
ALA
135
18.887
33.317
11.791
1.00
27.00

ATOM
1087
CB
ALA
135
19.769
33.178
10.571
1.00
26.34

ATOM
1088
C
ALA
135
19.734
33.636
13.019
1.00
27.05

ATOM
1089
O
ALA
135
19.955
32.774
13.876
1.00
25.93

ATOM
1090
N
PHE
136
20.199
34.881
13.104
1.00
27.53

ATOM
1091
CA
PHE
136
21.018
35.322
14.229
1.00
28.38

ATOM
1092
CB
PHE
136
21.569
36.728
13.963
1.00
29.04

ATOM
1093
CG
PHE
136
22.817
36.742
13.123
1.00
27.20

ATOM
1094
CD1
PHE
136
22.858
36.084
11.898
1.00
28.97

ATOM
1095
CD2
PHE
136
23.954
37.422
13.555
1.00
28.84

ATOM
1096
CE1
PHE
136
24.014
36.103
11.114
1.00
28.21

ATOM
1097
CE2
PHE
136
25.117
37.446
12.776
1.00
27.38

ATOM
1098
CZ
PHE
136
25.143
36.785
11.555
1.00
27.06

ATOM
1099
C
PHE
136
20.278
35.306
15.566
1.00
29.12

ATOM
1100
O
PHE
136
20.834
34.876
16.581
1.00
27.78

ATOM
1101
N
ASP
137
19.031
35.772
15.573
1.00
30.75

ATOM
1102
CA
ASP
137
18.247
35.798
16.808
1.00
31.48

ATOM
1103
CB
ASP
137
16.888
36.463
16.570
1.00
34.88

ATOM
1104
CG
ASP
137
17.013
37.938
16.197
1.00
39.69

ATOM
1105
OD1
ASP
137
18.118
38.513
16.338
1.00
41.72

ATOM
1106
OD2
ASP
137
15.997
38.524
15.769
1.00
41.77

ATOM
1107
C
ASP
137
18.046
34.388
17.361
1.00
30.07

ATOM
1108
O
ASP
137
18.094
34.173
18.572
1.00
28.12

ATOM
1109
N
PHE
138
17.814
33.430
16.470
1.00
29.22

ATOM
1110
CA
PHE
138
17.635
32.043
16.888
1.00
27.56

ATOM
1111
CB
PHE
138
17.284
31.156
15.692
1.00
26.66

ATOM
1112
CG
PHE
138
17.481
29.693
15.964
1.00
27.08

ATOM
1113
CD1
PHE
138
16.631
29.018
16.833
1.00
27.62

ATOM
1114
CD2
PHE
138
18.562
29.010
15.414
1.00
25.94

ATOM
1115
CE1
PHE
138
16.854
27.679
17.157
1.00
27.42

ATOM
1116
CE2
PHE
138
18.798
27.671
15.731
1.00
26.61

ATOM
1117
CZ
PHE
138
17.942
27.005
16.606
1.00
27.10

ATOM
1118
C
PHE
138
18.931
31.524
17.520
1.00
26.65

ATOM
1119
O
PHE
138
18.932
30.996
18.638
1.00
25.79

ATOM
1120
N
ALA
139
20.028
31.673
16.783
1.00
26.86

ATOM
1121
CA
ALA
139
21.335
31.228
17.246
1.00
28.26

ATOM
1122
CB
ALA
139
22.409
31.620
16.246
1.00
24.42

ATOM
1123
C
ALA
139
21.629
31.854
18.598
1.00
29.32

ATOM
1124
O
ALA
139
22.062
31.175
19.523
1.00
29.76

ATOM
1125
N
LYS
140
21.388
33.154
18.705
1.00
30.35

ATOM
1126
CA
LYS
140
21.628
33.857
19.955
1.00
33.43

ATOM
1127
CB
LYS
140
21.305
35.345
19.795
1.00
35.05

ATOM
1128
CG
LYS
140
21.512
36.156
21.056
1.00
41.64

ATOM
1129
CD
LYS
140
21.304
37.645
20.808
1.00
45.36

ATOM
1130
CE
LYS
140
21.412
38.426
22.113
1.00
48.64

ATOM
1131
NZ
LYS
140
22.648
38.062
22.869
1.00
48.83

ATOM
1132
C
LYS
140
20.784
33.250
21.072
1.00
32.60

ATOM
1133
O
LYS
140
21.271
33.018
22.173
1.00
33.54

ATOM
1134
N
ASN
141
19.520
32.968
20.782
1.00
33.89

ATOM
1135
CA
ASN
141
18.645
32.397
21.794
1.00
34.26

ATOM
1136
CB
ASN
141
17.187
32.488
21.351
1.00
35.65

ATOM
1137
CG
ASN
141
16.714
33.922
21.246
1.00
41.37

ATOM
1138
OD1
ASN
141
17.033
34.759
22.102
1.00
41.73

ATOM
1139
ND2
ASN
141
15.944
34.218
20.203
1.00
43.55

ATOM
1140
C
ASN
141
18.993
30.961
22.155
1.00
32.74

ATOM
1141
O
ASN
141
18.857
30.565
23.307
1.00
32.51

ATOM
1142
N
LEU
142
19.439
30.178
21.180
1.00
31.43

ATOM
1143
CA
LEU
142
19.800
28.800
21.475
1.00
29.57

ATOM
1144
CB
LEU
142
20.061
28.009
20.190
1.00
31.15

ATOM
1145
CG
LEU
142
20.302
26.512
20.415
1.00
30.62

ATOM
1146
CD1
LEU
142
19.000
25.852
20.835
1.00
28.71

ATOM
1147
CD2
LEU
142
20.824
25.870
19.149
1.00
30.61

ATOM
1148
C
LEU
142
21.058
28.809
22.329
1.00
28.67

ATOM
1149
O
LEU
142
21.188
28.022
23.266
1.00
27.68

ATOM
1150
N
CYS
143
21.988
29.706
22.004
1.00
28.64

ATOM
1151
CA
CYS
143
23.240
29.805
22.751
1.00
28.53

ATOM
1152
CB
CYS
143
24.164
30.857
22.118
1.00
29.40

ATOM
1153
SG
CYS
143
25.058
30.297
20.626
1.00
30.27

ATOM
1154
C
CYS
143
23.011
30.141
24.225
1.00
28.51

ATOM
1155
O
CYS
143
23.811
29.764
25.083
1.00
27.46

ATOM
1156
N
SER
144
21.922
30.844
24.524
1.00
27.47

ATOM
1157
CA
SER
144
21.631
31.204
25.907
1.00
30.41

ATOM
1158
CB
SER
144
20.407
32.123
25.978
1.00
30.97

ATOM
1159
OG
SER
144
19.221
31.404
25.687
1.00
32.16

ATOM
1160
C
SER
144
21.391
29.963
26.776
1.00
30.53

ATOM
1161
O
SER
144
21.527
30.024
27.995
1.00
31.62

ATOM
1162
N
LEU
145
21.039
28.841
26.147
1.00
29.38

ATOM
1163
CA
LEU
145
20.787
27.600
26.878
1.00
28.47

ATOM
1164
CB
LEU
145
19.886
26.664
26.062
1.00
30.06

ATOM
1165
CG
LEU
145
18.452
27.120
25.776
1.00
30.81

ATOM
1166
CD1
LEU
145
17.736
26.074
24.929
1.00
31.42

ATOM
1167
CD2
LEU
145
17.711
27.326
27.092
1.00
32.81

ATOM
1168
C
LEU
145
22.078
26.869
27.242
1.00
27.00

ATOM
1169
O
LEU
145
22.060
25.936
28.041
1.00
26.93

ATOM
1170
N
GLN
146
23.192
27.285
26.647
1.00
27.19

ATOM
1171
CA
GLN
146
24.481
26.669
26.938
1.00
28.35

ATOM
1172
CB
GLN
146
24.912
27.015
28.364
1.00
31.85

ATOM
1173
CG
GLN
146
25.051
28.468
28.638
1.00
37.93

ATOM
1174
CD
GLN
146
26.153
29.120
27.823
1.00
43.03

ATOM
1175
OE1
GLN
146
27.326
28.736
27.920
1.00
45.91

ATOM
1176
NE2
GLN
146
25.785
30.096
27.005
1.00
46.57

ATOM
1177
C
GLN
146
24.451
25.147
26.797
1.00
28.31

ATOM
1178
O
GLN
146
24.803
24.425
27.738
1.00
28.78

ATOM
1179
N
LEU
147
24.035
24.657
25.634
1.00
24.96

ATOM
1180
CA
LEU
147
23.971
23.219
25.405
1.00
25.05

ATOM
1181
CB
LEU
147
23.129
22.919
24.166
1.00
24.70

ATOM
1182
CG
LEU
147
21.682
23.401
24.168
1.00
25.61

ATOM
1183
CD1
LEU
147
21.020
22.977
22.858
1.00
27.01

ATOM
1184
CD2
LEU
147
20.945
22.817
25.369
1.00
26.03

ATOM
1185
C
LEU
147
25.357
22.616
25.206
1.00
25.19

ATOM
1186
O
LEU
147
26.253
23.262
24.664
1.00
25.02

ATOM
1187
N
THR
148
25.533
21.377
25.650
1.00
25.71

ATOM
1188
CA
THR
148
26.809
20.697
25.473
1.00
25.53

ATOM
1189
CB
THR
148
27.004
19.561
26.495
1.00
25.85

ATOM
1190
OG1
THR
148
25.986
18.572
26.297
1.00
25.37

ATOM
1191
CG2
THR
148
26.933
20.101
27.937
1.00
25.32

ATOM
1192
C
THR
148
26.777
20.078
24.076
1.00
26.33

ATOM
1193
O
THR
148
25.741
20.098
23.395
1.00
23.91

ATOM
1194
N
GLU
149
27.906
19.528
23.647
1.00
24.54

ATOM
1195
CA
GLU
149
27.973
18.898
22.335
1.00
25.20

ATOM
1196
CB
GLU
149
29.420
18.498
22.007
1.00
24.58

ATOM
1197
CG
GLU
149
30.257
19.657
21.475
1.00
27.87

ATOM
1198
CD
GLU
149
29.926
20.009
20.024
1.00
28.51

ATOM
1199
OE1
GLU
149
30.532
19.410
19.113
1.00
28.15

ATOM
1200
OE2
GLU
149
29.053
20.877
19.794
1.00
30.62

ATOM
1201
C
GLU
149
27.052
17.684
22.268
1.00
24.09

ATOM
1202
O
GLU
149
26.472
17.403
21.225
1.00
26.05

ATOM
1203
N
GLU
150
26.904
16.968
23.377
1.00
24.30

ATOM
1204
CA
GLU
150
26.034
15.789
23.393
1.00
24.51

ATOM
1205
CB
GLU
150
26.163
15.027
24.712
1.00
24.35

ATOM
1206
CG
GLU
150
27.526
14.403
24.987
1.00
28.10

ATOM
1207
CD
GLU
150
27.522
13.586
26.280
1.00
31.06

ATOM
1208
OE1
GLU
150
26.883
14.030
27.258
1.00
29.36

ATOM
1209
OE2
GLU
150
28.154
12.507
26.322
1.00
31.37

ATOM
1210
C
GLU
150
24.571
16.189
23.211
1.00
24.19

ATOM
1211
O
GLU
150
23.807
15.500
22.529
1.00
24.28

ATOM
1212
N
GLU
151
24.187
17.300
23.833
1.00
23.86

ATOM
1213
CA
GLU
151
22.818
17.787
23.757
1.00
23.65

ATOM
1214
CB
GLU
151
22.595
18.871
24.816
1.00
23.47

ATOM
1215
CG
GLU
151
22.812
18.336
26.238
1.00
23.24

ATOM
1216
CD
GLU
151
22.835
19.420
27.300
1.00
25.20

ATOM
1217
OE1
GLU
151
23.196
20.573
26.977
1.00
25.28

ATOM
1218
OE2
GLU
151
22.505
19.111
28.466
1.00
25.81

ATOM
1219
C
GLU
151
22.524
18.311
22.358
1.00
24.05

ATOM
1220
O
GLU
151
21.432
18.113
21.833
1.00
22.27

ATOM
1221
N
ILE
152
23.510
18.968
21.751
1.00
23.11

ATOM
1222
CA
ILE
152
23.342
19.487
20.406
1.00
24.39

ATOM
1223
CB
ILE
152
24.538
20.358
19.996
1.00
26.20

ATOM
1224
CG2
ILE
152
24.545
20.559
18.484
1.00
27.07

ATOM
1225
CG1
ILE
152
24.461
21.699
20.732
1.00
27.68

ATOM
1226
CD1
ILE
152
25.778
22.469
20.758
1.00
32.87

ATOM
1227
C
ILE
152
23.208
18.318
19.440
1.00
24.33

ATOM
1228
O
ILE
152
22.394
18.346
16.515
1.00
24.36

ATOM
1229
N
ALA
153
24.007
17.282
19.666
1.00
22.40

ATOM
1230
CA
ALA
153
23.968
16.097
18.821
1.00
21.95

ATOM
1231
CB
ALA
153
25.004
15.076
19.311
1.00
20.15

ATOM
1232
C
ALA
153
22.578
15.471
18.836
1.00
19.88

ATOM
1233
O
ALA
153
21.965
15.238
17.788
1.00
20.80

ATOM
1234
N
LEU
154
22.092
15.199
20.037
1.00
19.09

ATOM
1235
CA
LEU
154
20.794
14.573
20.222
1.00
21.33

ATOM
1236
CB
LEU
154
20.604
14.206
21.699
1.00
21.40

ATOM
1237
CG
LEU
154
21.616
13.184
22.230
1.00
24.62

ATOM
1238
CD1
LEU
154
21.415
12.961
23.728
1.00
25.79

ATOM
1239
CD2
LEU
154
21.448
11.878
21.472
1.00
25.80

ATOM
1240
C
LEU
154
19.653
15.456
19.730
1.00
21.75

ATOM
1241
O
LEU
154
18.742
14.979
19.044
1.00
20.76

ATOM
1242
N
PHE
155
19.706
16.744
20.061
1.00
21.95

ATOM
1243
CA
PHE
155
18.662
17.654
19.621
1.00
23.38

ATOM
1244
CB
PHE
155
18.826
19.038
20.250
1.00
22.84

ATOM
1245
CG
PHE
155
17.755
20.007
19.841
1.00
24.22

ATOM
1246
CD1
PHE
155
16.419
19.737
20.107
1.00
25.61

ATOM
1247
CD2
PHE
155
18.077
21.187
19.186
1.00
24.20

ATOM
1248
CE1
PHE
155
15.415
20.636
19.723
1.00
25.64

ATOM
1249
CE2
PHE
155
17.087
22.088
18.800
1.00
24.91

ATOM
1250
CZ
PHE
155
15.753
21.812
19.069
1.00
24.00

ATOM
1251
C
PHE
155
18.654
17.792
18.104
1.00
22.70

ATOM
1252
O
PHE
155
17.595
17.740
17.481
1.00
23.42

ATOM
1253
N
SER
156
19.824
17.967
17.502
1.00
22.39

ATOM
1254
CA
SER
156
19.873
18.105
16.053
1.00
21.92

ATOM
1255
CB
SER
156
21.308
18.330
15.565
1.00
23.31

ATOM
1256
OG
SER
156
22.097
17.163
15.712
1.00
21.35

ATOM
1257
C
SER
156
19.290
16.853
15.407
1.00
20.69

ATOM
1258
O
SER
156
18.632
16.939
14.378
1.00
21.06

ATOM
1259
N
SER
157
19.508
15.692
16.020
1.00
19.99

ATOM
1260
CA
SER
157
18.974
14.456
15.462
1.00
20.74

ATOM
1261
CB
SER
157
19.609
13.232
16.139
1.00
20.43

ATOM
1262
OG
SER
157
19.026
12.965
17.405
1.00
22.34

ATOM
1263
C
SER
157
17.443
14.403
15.596
1.00
21.96

ATOM
1264
O
SER
157
16.759
13.833
14.739
1.00
20.32

ATOM
1265
N
ALA
158
16.907
14.994
16.663
1.00
21.59

ATOM
1266
CA
ALA
158
15.453
15.015
16.866
1.00
23.00

ATOM
1267
CB
ALA
158
15.111
15.494
18.284
1.00
22.43

ATOM
1268
C
ALA
158
14.815
15.939
15.837
1.00
22.79

ATOM
1269
O
ALA
158
13.707
15.690
15.366
1.00
24.41

ATOM
1270
N
VAL
159
15.519
17.012
15.494
1.00
22.53

ATOM
1271
CA
VAL
159
15.037
17.965
14.497
1.00
21.80

ATOM
1272
CB
VAL
159
15.997
19.175
14.393
1.00
21.36

ATOM
1273
CG1
VAL
159
15.670
20.003
13.162
1.00
23.95

ATOM
1274
CG2
VAL
159
15.877
20.036
15.649
1.00
19.81

ATOM
1275
C
VAL
159
14.945
17.257
13.143
1.00
22.32

ATOM
1276
O
VAL
159
13.981
17.434
12.390
1.00
22.54

ATOM
1277
N
LEU
160
15.946
16.429
12.861
1.00
20.50

ATOM
1278
CA
LEU
160
16.011
15.661
11.622
1.00
21.56

ATOM
1279
CB
LEU
160
17.416
15.067
11.443
1.00
18.74

ATOM
1280
CG
LEU
160
17.565
14.114
10.252
1.00
20.46

ATOM
1281
CD1
LEU
160
17.342
14.880
8.962
1.00
23.67

ATOM
1282
CD2
LEU
160
18.944
13.466
10.269
1.00
22.07

ATOM
1283
C
LEU
160
14.988
14.523
11.574
1.00
22.22

ATOM
1284
O
LEU
160
14.305
14.336
10.569
1.00
23.99

ATOM
1285
N
ILE
161
14.906
13.753
12.654
1.00
24.28

ATOM
1286
CA
ILE
161
13.982
12.622
12.723
1.00
24.95

ATOM
1287
CB
ILE
161
14.492
11.534
13.712
1.00
25.36

ATOM
1288
CG2
ILE
161
13.739
10.234
13.494
1.00
24.65

ATOM
1289
CG1
ILE
161
15.993
11.289
13.515
1.00
29.20

ATOM
1290
CD1
ILE
161
16.372
10.830
12.152
1.00
31.88

ATOM
1291
C
ILE
161
12.632
13.136
13.203
1.00
23.52

ATOM
1292
O
ILE
161
12.214
12.852
14.327
1.00
22.05

ATOM
1293
N
SER
162
11.966
13.909
12.347
1.00
23.68

ATOM
1294
CA
SER
162
10.671
14.482
12.681
1.00
24.76

ATOM
1295
CB
SER
162
10.612
15.946
12.264
1.00
23.48

ATOM
1296
OG
SER
162
9.274
16.413
12.349
1.00
27.54

ATOM
1297
C
SER
162
9.514
13.742
12.030
1.00
25.92

ATOM
1298
O
SER
162
9.393
13.707
10.810
1.00
23.88

ATOM
1299
N
PRO
163
8.630
13.154
12.848
1.00
28.81

ATOM
1300
CD
PRO
163
8.685
13.100
14.321
1.00
28.18

ATOM
1301
CA
PRO
163
7.477
12.411
12.333
1.00
29.09

ATOM
1302
CB
PRO
163
7.018
11.612
13.546
1.00
28.39

ATOM
1303
CG
PRO
163
7.318
12.553
14.684
1.00
29.92

ATOM
1304
C
PRO
163
6.375
13.312
11.786
1.00
30.74

ATOM
1305
O
PRO
163
5.354
12.824
11.297
1.00
31.15

ATOM
1306
N
ASP
164
6.586
14.624
11.851
1.00
31.09

ATOM
1307
CA
ASP
164
5.582
15.563
11.371
1.00
32.86

ATOM
1308
CB
ASP
164
5.494
16.768
12.309
1.00
35.68

ATOM
1309
CG
ASP
164
5.004
16.383
13.697
1.00
41.26

ATOM
1310
OD1
ASP
164
3.928
15.754
13.790
1.00
42.32

ATOM
1311
OD2
ASP
164
5.691
16.704
14.692
1.00
44.22

ATOM
1312
C
ASP
164
5.788
16.038
9.942
1.00
31.89

ATOM
1313
O
ASP
164
4.929
16.727
9.394
1.00
31.96

ATOM
1314
N
ARG
165
6.910
15.665
9.333
1.00
29.36

ATOM
1315
CA
ARG
165
7.184
16.073
7.963
1.00
28.58

ATOM
1316
CB
ARG
165
8.525
15.507
7.477
1.00
25.79

ATOM
1317
CG
ARG
165
9.732
15.898
8.313
1.00
24.11

ATOM
1318
CD
ARG
165
9.861
17.404
8.460
1.00
20.61

ATOM
1319
NE
ARG
165
11.169
17.760
8.990
1.00
22.12

ATOM
1320
CZ
ARG
165
11.512
18.971
9.415
1.00
22.71

ATOM
1321
NH1
ARG
165
10.641
19.972
9.383
1.00
21.83

ATOM
1322
NH2
ARG
165
12.734
19.177
9.883
1.00
22.67

ATOM
1323
C
ARG
165
6.068
15.546
7.076
1.00
30.34

ATOM
1324
O
ARG
165
5.655
14.396
7.207
1.00
31.07

ATOM
1325
N
ALA
166
5.575
16.381
6.171
1.00
30.71

ATOM
1326
CA
ALA
166
4.507
15.945
5.287
1.00
30.26

ATOM
1327
CB
ALA
166
3.891
17.146
4.567
1.00
31.74

ATOM
1328
C
ALA
166
5.051
14.946
4.276
1.00
28.73

ATOM
1329
O
ALA
166
6.240
14.961
3.950
1.00
26.64

ATOM
1330
N
TRP
167
4.166
14.070
3.806
1.00
28.10

ATOM
1331
CA
TRP
167
4.475
13.046
2.806
1.00
27.46

ATOM
1332
CB
TRP
167
5.309
13.631
1.650
1.00
28.13

ATOM
1333
CG
TRP
167
4.811
14.960
1.098
1.00
32.39

ATOM
1334
CD2
TRP
167
3.672
15.177
0.245
1.00
31.61

ATOM
1335
CE2
TRP
167
3.616
16.560
−0.035
1.00
32.63

ATOM
1336
CE3
TRP
167
2.697
14.336
−0.307
1.00
31.53

ATOM
1337
CD1
TRP
167
5.378
16.192
1.292
1.00
33.04

ATOM
1338
NE1
TRP
167
4.666
17.155
0.614
1.00
33.34

ATOM
1339
CZ2
TRP
167
2.620
17.123
−0.847
1.00
32.95

ATOM
1340
CZ3
TRP
167
1.702
14.899
−1.121
1.00
31.83

ATOM
1341
CH2
TRP
167
1.675
16.277
−1.379
1.00
32.36

ATOM
1342
C
TRP
167
5.172
11.789
3.327
1.00
27.06

ATOM
1343
O
TRP
167
5.413
10.863
2.550
1.00
27.23

ATOM
1344
N
LEU
168
5.507
11.737
4.617
1.00
26.83

ATOM
1345
CA
LEU
168
6.161
10.537
5.145
1.00
26.56

ATOM
1346
CB
LEU
168
6.521
10.703
6.633
1.00
27.73

ATOM
1347
CG
LEU
168
7.684
11.644
7.009
1.00
26.59

ATOM
1348
CD1
LEU
168
7.798
11.758
8.529
1.00
25.28

ATOM
1349
CD2
LEU
168
8.982
11.124
6.417
1.00
25.28

ATOM
1350
C
LEU
168
5.217
9.347
4.973
1.00
28.20

ATOM
1351
O
LEU
168
4.022
9.457
5.241
1.00
26.68

ATOM
1352
N
LEU
169
5.755
8.219
4.513
1.00
28.02

ATOM
1353
CA
LEU
169
4.954
7.016
4.307
1.00
28.10

ATOM
1354
CB
LEU
169
5.588
6.132
3.231
1.00
27.55

ATOM
1355
CG
LEU
169
5.571
6.687
1.802
1.00
29.51

ATOM
1356
CD1
LEU
169
6.406
5.802
0.879
1.00
26.49

ATOM
1357
CD2
LEU
169
4.130
6.785
1.319
1.00
26.84

ATOM
1358
C
LEU
169
4.785
6.216
5.593
1.00
29.45

ATOM
1359
O
LEU
169
3.754
5.582
5.800
1.00
30.01

ATOM
1360
N
GLU
170
5.801
6.237
6.452
1.00
29.04

ATOM
1361
CA
GLU
170
5.736
5.518
7.721
1.00
29.15

ATOM
1362
CB
GLU
170
6.684
4.315
7.706
1.00
29.47

ATOM
1363
CG
GLU
170
6.321
3.256
6.672
1.00
32.25

ATOM
1364
CD
GLU
170
7.296
2.095
6.659
1.00
32.48

ATOM
1365
OE1
GLU
170
6.494
2.323
6.391
1.00
35.86

ATOM
1366
OE2
GLU
170
6.866
0.954
6.918
1.00
33.16

ATOM
1367
C
GLU
170
6.106
6.453
8.863
1.00
28.40

ATOM
1368
O
GLU
170
7.150
6.297
9.493
1.00
26.92

ATOM
1369
N
PRO
171
5.241
7.440
9.148
1.00
29.50

ATOM
1370
CD
PRO
171
3.953
7.686
8.474
1.00
28.57

ATOM
1371
CA
PRO
171
5.467
8.416
10.217
1.00
29.67

ATOM
1372
CB
PRO
171
4.238
9.320
10.125
1.00
30.97

ATOM
1373
CG
PRO
171
3.174
8.408
9.536
1.00
29.77

ATOM
1374
C
PRO
171
5.652
7.816
11.610
1.00
31.30

ATOM
1375
O
PRO
171
6.520
8.259
12.371
1.00
28.88

ATOM
1376
N
ARG
172
4.838
6.815
11.940
1.00
31.06

ATOM
1377
CA
ARG
172
4.915
6.153
13.240
1.00
32.55

ATOM
1378
CB
ARG
172
3.916
4.992
13.299
1.00
36.17

ATOM
1379
CG
ARG
172
2.639
5.296
14.065
1.00
42.42

ATOM
1380
CD
ARG
172
2.802
4.986
15.561
1.00
49.54

ATOM
1381
ME
ARG
172
3.861
5.774
16.202
1.00
53.35

ATOM
1382
CZ
ARG
172
4.305
5.573
17.443
1.00
55.25

ATOM
1383
NH1
ARG
172
3.788
4.604
18.192
1.00
56.19

ATOM
1384
NH2
ARG
172
5.268
6.342
17.941
1.00
56.24

ATOM
1385
C
ARG
172
6.319
5.637
13.552
1.00
31.45

ATOM
1386
O
ARG
172
6.764
5.702
14.702
1.00
30.68

ATOM
1387
N
LYS
173
7.010
5.117
12.540
1.00
29.22

ATOM
1388
CA
LYS
173
8.363
4.615
12.743
1.00
29.66

ATOM
1389
CB
LYS
173
6.861
3.870
11.503
1.00
32.78

ATOM
1390
CG
LYS
173
8.200
2.513
11.305
1.00
37.00

ATOM
1391
CD
LYS
173
8.782
1.776
10.116
1.00
39.09

ATOM
1392
CE
LYS
173
8.072
0.449
9.888
1.00
41.03

ATOM
1393
NZ
LYS
173
8.678
−0.294
8.745
1.00
43.13

ATOM
1394
C
LYS
173
9.300
5.768
13.076
1.00
28.29

ATOM
1395
O
LYS
173
10.207
5.625
13.894
1.00
26.75

ATOM
1396
N
VAL
174
9.082
6.913
12.441
1.00
26.90

ATOM
1397
CA
VAL
174
9.903
8.085
12.713
1.00
25.57

ATOM
1398
CB
VAL
174
9.616
9.215
11.709
1.00
23.33

ATOM
1399
CG1
VAL
174
10.401
10.474
12.096
1.00
20.63

ATOM
1400
CG2
VAL
174
9.999
8.758
10.303
1.00
22.21

ATOM
1401
C
VAL
174
9.587
8.575
14.122
1.00
26.24

ATOM
1402
O
VAL
174
10.484
8.917
14.889
1.00
24.66

ATOM
1403
N
GLN
175
8.303
8.603
14.458
1.00
27.11

ATOM
1404
CA
GLN
175
7.869
9.040
15.779
1.00
28.66

ATOM
1405
CB
GLN
175
6.339
8.967
15.878
1.00
31.02

ATOM
1406
CG
GLN
175
5.779
9.114
17.286
1.00
38.22

ATOM
1407
CD
GLN
175
4.257
9.212
17.301
1.00
42.67

ATOM
1408
OE1
GLN
175
3.570
8.514
16.550
1.00
45.50

ATOM
1409
NE2
GLN
175
3.723
10.073
18.164
1.00
43.62

ATOM
1410
C
GLN
175
8.500
8.188
16.875
1.00
28.75

ATOM
1411
O
GLN
175
8.945
8.712
17.901
1.00
26.15

ATOM
1412
N
LYS
176
8.541
6.876
16.654
1.00
28.86

ATOM
1413
CA
LYS
176
9.107
5.956
17.636
1.00
28.72

ATOM
1414
CB
LYS
176
8.919
4.505
17.183
1.00
31.92

ATOM
1415
CG
LYS
176
7.473
4.016
17.228
1.00
34.30

ATOM
1416
CD
LYS
176
7.364
2.603
16.658
1.00
37.65

ATOM
1417
CE
LYS
176
5.916
2.139
16.565
1.00
40.91

ATOM
1418
HZ
LYS
176
5.250
2.029
17.897
1.00
43.69

ATOM
1419
C
LYS
176
10.584
6.223
17.897
1.00
28.09

ATOM
1420
O
LYS
176
11.030
6.193
19.046
1.00
26.98

ATOM
1421
N
LEU
177
11.343
6.483
16.836
1.00
26.02

ATOM
1422
CA
LEU
177
12.765
6.759
16.994
1.00
25.81

ATOM
1423
CB
LEU
177
13.484
6.723
15.635
1.00
24.35

ATOM
1424
CG
LEU
177
14.977
7.090
15.579
1.00
22.01

ATOM
1425
CD1
LEU
177
15.766
6.331
16.644
1.00
22.19

ATOM
1426
CD2
LEU
177
15.518
6.775
14.192
1.00
21.74

ATOM
1427
C
LEU
177
12.968
8.114
17.662
1.00
26.28

ATOM
1428
O
LEU
177
13.832
8.258
18.531
1.00
25.96

ATOM
1429
N
GLN
178
12.173
9.107
17.272
1.00
25.47

ATOM
1430
CA
GLN
178
12.321
10.429
17.860
1.00
25.14

ATOM
1431
CB
GLN
178
11.416
11.457
17.182
1.00
24.25

ATOM
1432
CG
GLN
178
11.846
12.882
17.499
1.00
23.94

ATOM
1433
CD
GLN
175
10.909
13.935
17.145
1.00
25.80

ATOM
1434
OE1
GLN
178
11.140
14.977
16.579
1.00
26.74

ATOM
1435
NE2
GLN
178
9.559
13.683
17.498
1.00
22.56

ATOM
1436
C
GLN
178
12.018
10.428
19.357
1.00
26.38

ATOM
1437
O
GLN
178
12.634
11.181
20.117
1.00
25.08

ATOM
1438
N
GLU
179
11.068
9.599
19.785
1.00
26.53

ATOM
1439
CA
GLU
179
10.722
9.544
21.205
1.00
28.84

ATOM
1440
CB
GLU
179
9.459
8.701
21.434
1.00
31.20

ATOM
1441
CG
GLU
179
8.231
9.239
20.723
1.00
36.58

ATOM
1442
CD
GLU
179
6.954
8.494
21.087
1.00
41.47

ATOM
1443
OE1
GLU
179
5.955
8.650
20.353
1.00
43.13

ATOM
1444
OE2
GLU
179
6.948
7.763
22.104
1.00
43.96

ATOM
1445
C
GLU
179
11.880
8.974
22.015
1.00
26.71

ATOM
1446
O
GLU
179
12.134
9.414
23.136
1.00
26.95

ATOM
1447
N
LYS
180
12.577
7.993
21.451
1.00
25.60

ATOM
1448
CA
LYS
180
13.710
7.394
22.141
1.00
25.20

ATOM
1449
CB
LYS
180
14.201
6.153
21.391
1.00
26.31

ATOM
1450
CG
LYS
180
13.223
4.981
21.476
1.00
26.70

ATOM
1451
CD
LYS
180
13.546
3.909
20.452
1.00
26.50

ATOM
1452
CE
LYS
180
12.394
2.906
20.308
1.00
26.04

ATOM
1453
NZ
LYS
180
12.689
1.913
19.246
1.00
24.63

ATOM
1454
C
LYS
180
14.811
8.434
22.237
1.00
25.02

ATOM
1455
O
LYS
180
15.505
8.520
23.244
1.00
23.42

ATOM
1456
N
ILE
181
14.955
9.242
21.189
1.00
25.84

ATOM
1457
CA
ILE
181
15.969
10.291
21.179
1.00
23.07

ATOM
1458
CB
ILE
181
16.073
10.948
19.784
1.00
22.59

ATOM
1459
CG2
ILE
181
16.997
12.160
19.837
1.00
21.40

ATOM
1460
CG1
ILE
181
16.612
9.926
18.773
1.00
22.13

ATOM
1461
CD1
ILE
181
16.648
10.429
17.343
1.00
20.82

ATOM
1462
C
ILE
181
15.659
11.359
22.233
1.00
24.68

ATOM
1463
O
ILE
181
16.544
11.768
22.988
1.00
24.27

ATOM
1464
N
TYR
182
14.406
11.803
22.292
1.00
24.89

ATOM
1465
CA
TYR
182
14.010
12.821
23.263
1.00
25.67

ATOM
1466
CB
TYR
182
12.563
13.254
23.019
1.00
27.04

ATOM
1467
CG
TYR
182
12.440
14.408
22.052
1.00
28.95

ATOM
1468
CD1
TYR
182
11.386
14.474
21.145
1.00
29.65

ATOM
1469
CE1
TYR
182
11.270
15.540
20.250
1.00
28.75

ATOM
1470
CD2
TYR
182
13.376
15.437
22.049
1.00
28.12

ATOM
1471
CE2
TYR
182
13.271
16.506
21.165
1.00
30.56

ATOM
1472
CZ
TYR
182
12.216
16.550
20.266
1.00
28.99

ATOM
1473
OH
TYR
182
12.119
17.595
19.381
1.00
29.53

ATOM
1474
C
TYR
182
14.166
12.328
24.695
1.00
26.66

ATOM
1475
O
TYR
182
14.539
13.093
25.586
1.00
26.29

ATOM
1476
N
PHE
183
13.879
11.050
24.910
1.00
26.50

ATOM
1477
CA
PHE
183
14.008
10.457
26.232
1.00
29.79

ATOM
1478
CB
PHE
183
13.388
9.057
26.249
1.00
34.77

ATOM
1479
CG
PHE
183
11.913
9.045
26.597
1.00
44.65

ATOM
1480
CD1
PHE
183
11.105
7.963
26.237
1.00
48.06

ATOM
1481
CD2
PHE
183
11.337
10.097
27.321
1.00
47.29

ATOM
1482
CE1
PHE
183
9.739
7.929
26.592
1.00
49.51

ATOM
1483
CE2
PHE
183
9.976
10.071
27.681
1.00
48.55

ATOM
1484
CZ
PHE
183
9.179
8.985
27.315
1.00
48.81

ATOM
1485
C
PHE
183
15.483
10.397
26.619
1.00
28.13

ATOM
1486
O
PHE
183
15.826
10.610
27.771
1.00
27.21

ATOM
1487
N
ALA
184
16.351
10.117
25.650
1.00
28.03

ATOM
1488
CA
ALA
184
17.785
10.060
25.907
1.00
26.92

ATOM
1489
CB
ALA
184
18.519
9.527
24.684
1.00
26.34

ATOM
1490
C
ALA
184
18.291
11.460
26.240
1.00
25.39

ATOM
1491
O
ALA
184
19.044
11.658
27.196
1.00
25.22

ATOM
1492
N
LEU
185
17.862
12.429
25.441
1.00
24.98

ATOM
1493
CA
LEU
185
18.268
13.816
25.620
1.00
24.30

ATOM
1494
CB
LEU
185
17.704
14.671
24.488
1.00
24.30

ATOM
1495
CG
LEU
185
17.940
16.182
24.573
1.00
24.55

ATOM
1496
CD1
LEU
185
19.449
16.479
24.607
1.00
21.33

ATOM
1497
CD2
LEU
185
17.283
16.860
23.367
1.00
22.54

ATOM
1498
C
LEU
185
17.821
14.392
26.957
1.00
24.99

ATOM
1499
O
LEU
185
18.537
15.178
27.569
1.00
24.67

ATOM
1500
N
GLN
186
16.631
14.011
27.400
1.00
25.81

ATOM
1501
CA
GLN
186
16.103
14.506
28.660
1.00
26.62

ATOM
1502
CB
GLN
186
14.694
13.966
28.876
1.00
30.90

ATOM
1503
CG
GLN
186
13.997
14.508
30.094
1.00
36.75

ATOM
1504
CD
GLN
186
12.629
13.896
30.263
1.00
43.23

ATOM
1505
OE1
GLN
186
12.491
12.666
30.304
1.00
46.44

ATOM
1506
NE2
GLN
186
11.602
14.744
30.354
1.00
43.40

ATOM
1507
C
GLN
186
17.006
14.073
29.807
1.00
27.38

ATOM
1508
O
GLN
186
17.212
14.824
30.762
1.00
27.01

ATOM
1509
N
HIS
187
17.544
12.860
29.715
1.00
27.90

ATOM
1510
CA
HIS
187
18.433
12.356
30.756
1.00
27.79

ATOM
1511
CB
HIS
187
18.610
10.846
30.604
1.00
28.15

ATOM
1512
CG
HIS
187
17.409
10.064
31.028
1.00
29.94

ATOM
1513
CD2
HIS
187
16.329
9.642
30.330
1.00
31.20

ATOM
1514
ND1
HIS
187
17.185
9.695
32.337
1.00
32.49

ATOM
1515
CE1
HIS
187
16.019
9.083
32.428
1.00
30.69

ATOM
1516
NE2
HIS
187
15.478
9.038
31.225
1.00
32.71

ATOM
1517
C
HIS
187
19.785
13.066
30.724
1.00
27.63

ATOM
1518
O
HIS
187
20.312
13.450
31.771
1.00
25.57

ATOM
1519
N
VAL
188
20.337
13.251
29.526
1.00
27.19

ATOM
1520
CA
VAL
188
21.623
13.932
29.371
1.00
26.76

ATOM
1521
CB
VAL
188
22.032
14.045
27.876
1.00
27.81

ATOM
1522
CG1
VAL
188
23.281
14.923
27.734
1.00
25.30

ATOM
1523
CG2
VAL
188
22.283
12.657
27.301
1.00
26.52

ATOM
1524
C
VAL
188
21.545
15.341
29.954
1.00
27.08

ATOM
1525
O
VAL
188
22.460
15.801
30.639
1.00
27.95

ATOM
1526
N
ILE
189
20.444
16.023
29.675
1.00
26.81

ATOM
1527
CA
ILE
189
20.243
17.382
30.156
1.00
28.56

ATOM
1528
CB
ILE
189
18.865
17.902
29.700
1.00
27.38

ATOM
1529
CG2
ILE
189
18.428
19.099
30.549
1.00
27.87

ATOM
1530
CG1
ILE
189
18.940
18.263
28.213
1.00
25.31

ATOM
1531
CD1
ILE
189
17.612
18.583
27.585
1.00
23.03

ATOM
1532
C
ILE
189
20.381
17.482
31.675
1.00
29.59

ATOM
1533
O
ILE
189
20.810
18.504
32.205
1.00
28.17

ATOM
1534
N
GLN
190
20.025
16.413
32.374
1.00
31.73

ATOM
1535
CA
GLN
190
20.130
16.401
33.824
1.00
34.66

ATOM
1536
CB
GLN
190
19.517
15.115
34.383
1.00
35.71

ATOM
1537
CG
GLN
190
18.181
14.749
33.767
1.00
36.32

ATOM
1538
CD
GLN
190
17.525
13.575
34.469
1.00
37.87

ATOM
1539
OE1
GLN
190
18.207
12.705
35.008
1.00
37.94

ATOM
1540
NE2
GLN
190
16.195
13.537
34.453
1.00
37.69

ATOM
1541
C
GLN
190
21.589
16.522
34.282
1.00
36.42

ATOM
1542
O
GLN
190
21.864
17.088
35.341
1.00
37.31

ATOM
1543
N
LYS
191
22.522
15.995
33.491
1.00
36.35

ATOM
1544
CA
LYS
191
23.944
16.060
33.849
1.00
38.86

ATOM
1545
CB
LYS
191
24.816
15.373
32.798
1.00
36.60

ATOM
1546
CG
LYS
191
24.892
13.887
32.917
1.00
34.28

ATOM
1547
CD
LYS
191
26.075
13.357
32.132
1.00
33.89

ATOM
1548
CE
LYS
191
25.937
13.646
30.650
1.00
32.20

ATOM
1549
NZ
LYS
191
27.090
13.103
29.891
1.00
33.09

ATOM
1550
C
LYS
191
24.424
17.491
33.962
1.00
40.84

ATOM
1551
O
LYS
191
25.233
17.835
34.822
1.00
40.86

ATOM
1552
N
ASN
192
23.928
18.318
33.056
1.00
43.43

ATOM
1553
CA
ASN
192
24.297
19.714
33.003
1.00
45.38

ATOM
1554
CB
ASN
192
24.548
20.071
31.541
1.00
44.67

ATOM
1555
CG
ASN
192
25.345
18.985
30.817
1.00
44.92

ATOM
1556
OD1
ASN
192
26.513
18.751
31.126
1.00
42.55

ATOM
1557
ND2
ASN
192
24.705
18.301
29.870
1.00
43.86

ATOM
1558
C
ASN
192
23.151
20.518
33.607
1.00
47.90

ATOM
1559
O
ASN
192
22.728
20.250
34.732
1.00
50.09

ATOM
1560
N
HIS
193
22.653
21.490
32.859
1.00
48.81

ATOM
1561
CA
HIS
193
21.548
22.351
33.281
1.00
51.29

ATOM
1562
CB
HIS
193
20.616
22.551
32.091
1.00
49.68

ATOM
1563
CG
HIS
193
21.321
22.468
30.777
1.00
49.19

ATOM
1564
CD2
HIS
193
21.274
21.535
29.798
1.00
47.56

ATOM
1565
ND1
HIS
193
22.270
23.387
30.387
1.00
47.61

ATOM
1566
CE1
HIS
193
22.780
23.022
29.224
1.00
48.67

ATOM
1567
NE2
HIS
193
22.193
21.901
28.846
1.00
47.30

ATOM
1568
C
HIS
193
20.730
21.875
34.487
1.00
53.71

ATOM
1569
O
HIS
193
19.715
21.195
34.328
1.00
53.57

ATOM
1570
N
LEU
194
21.168
22.233
35.692
1.00
57.22

ATOM
1571
CA
LEU
194
20.433
21.852
36.897
1.00
60.04

ATOM
1572
CB
LEU
194
21.288
22.076
38.151
1.00
60.66

ATOM
1573
CG
LEU
194
20.990
21.191
39.372
1.00
61.69

ATOM
1574
CD1
LEU
194
19.593
21.481
39.902
1.00
61.58

ATOM
1575
CD2
LEU
194
21.127
19.716
38.987
1.00
60.81

ATOM
1576
C
LEU
194
19.240
22.797
36.874
1.00
61.24

ATOM
1577
O
LEU
194
19.397
23.968
36.530
1.00
61.98

ATOM
1578
N
ASP
195
18.059
22.304
37.242
1.00
62.55

ATOM
1579
CA
ASP
195
16.846
23.119
37.178
1.00
63.43

ATOM
1580
CB
ASP
195
17.019
24.440
37.937
1.00
66.10

ATOM
1581
CG
ASP
195
16.716
24.303
39.424
1.00
67.60

ATOM
1582
OD1
ASP
195
17.314
23.423
40.082
1.00
67.56

ATOM
1583
OD2
ASP
195
15.875
25.076
39.934
1.00
68.82

ATOM
1584
C
ASP
195
16.696
23.351
35.681
1.00
62.91

ATOM
1585
O
ASP
195
17.481
24.071
35.062
1.00
62.29

ATOM
1586
N
ASP
196
15.680
22.739
35.095
1.00
62.38

ATOM
1587
CA
ASP
196
15.525
22.819
33.661
1.00
61.54

ATOM
1588
CB
ASP
196
15.581
21.397
33.106
1.00
62.97

ATOM
1589
CG
ASP
196
14.499
20.508
33.693
1.00
63.92

ATOM
1590
OD1
ASP
196
13.365
20.512
33.165
1.00
63.95

ATOM
1591
OD2
ASP
196
14.777
19.817
34.697
1.00
64.35

ATOM
1592
C
ASP
196
14.350
23.545
33.028
1.00
60.76

ATOM
1593
O
ASP
196
14.171
24.758
33.190
1.00
59.34

ATOM
1594
N
GLU
197
13.572
22.747
32.298
1.00
58.84

ATOM
1595
CA
GLU
197
12.429
23.157
31.434
1.00
57.17

ATOM
1596
CB
GLU
197
11.960
24.576
31.830
1.00
59.78

ATOM
1597
CG
GLU
197
10.901
25.109
30.876
1.00
63.41

ATOM
1598
CD
GLU
197
10.666
26.601
31.023
1.00
66.17

ATOM
1599
OE1
GLU
197
9.831
27.144
30.268
1.00
67.86

ATOM
1600
OE2
GLU
197
11.313
27.231
31.888
1.00
68.19

ATOM
1601
C
GLU
197
13.138
23.163
30.147
1.00
53.54

ATOM
1602
O
GLU
197
12.537
23.364
29.092
1.00
54.00

ATOM
1603
N
THR
198
14.446
22.924
30.229
1.00
48.95

ATOM
1604
CA
THR
198
15.345
22.910
29.088
1.00
43.99

ATOM
1605
CB
THR
198
16.731
22.376
29.499
1.00
43.60

ATOM
1606
OG1
THR
198
17.251
23.185
30.559
1.00
42.61

ATOM
1607
CG2
THR
198
17.699
22.422
28.318
1.00
43.36

ATOM
1608
C
THR
198
14.842
22.125
27.889
1.00
39.98

ATOM
1609
O
THR
198
14.772
22.665
26.790
1.00
39.06

ATOM
1610
N
LEU
199
14.497
20.857
28.084
1.00
37.03

ATOM
1611
CA
LEU
199
14.009
20.057
26.966
1.00
35.00

ATOM
1612
CB
LEU
199
13.650
18.639
27.414
1.00
34.87

ATOM
1613
CG
LEU
199
13.972
17.518
26.418
1.00
34.97

ATOM
1614
CD1
LEU
199
13.114
16.299
26.728
1.00
34.01

ATOM
1615
CD2
LEU
199
13.729
17.980
25.004
1.00
33.06

ATOM
1616
C
LEU
199
12.774
20.725
26.362
1.00
33.27

ATOM
1617
O
LEU
199
12.668
20.860
25.148
1.00
31.34

ATOM
1618
N
ALA
200
11.849
21.147
27.219
1.00
32.76

ATOM
1619
CA
ALA
200
10.625
21.804
26.763
1.00
33.19

ATOM
1620
CB
ALA
200
9.706
22.120
27.963
1.00
32.22

ATOM
1621
C
ALA
200
10.956
23.084
26.002
1.00
32.43

ATOM
1622
O
ALA
200
10.341
23.380
24.977
1.00
31.79

ATOM
1623
N
LYS
201
11.931
23.841
26.497
1.00
32.28

ATOM
1624
CA
LYS
201
12.327
25.084
25.838
1.00
32.01

ATOM
1625
CB
LYS
201
13.342
25.854
26.682
1.00
35.09

ATOM
1626
CG
LYS
201
12.853
26.322
28.036
1.00
36.56

ATOM
1627
CD
LYS
201
13.903
27.242
28.652
1.00
40.79

ATOM
1628
CE
LYS
201
13.616
27.553
30.107
1.00
43.94

ATOM
1629
NZ
LYS
201
14.677
28.430
30.671
1.00
47.03

ATOM
1630
C
LYS
201
12.946
24.787
24.480
1.00
30.91

ATOM
1631
O
LYS
201
12.775
25.552
23.531
1.00
30.11

ATOM
1632
N
LEU
202
13.683
23.683
24.391
1.00
30.46

ATOM
1633
CA
LEU
202
14.307
23.297
23.129
1.00
29.29

ATOM
1634
CB
LEU
202
15.258
22.117
23.331
1.00
28.23

ATOM
1635
CG
LEU
202
16.633
22.426
23.923
1.00
29.50

ATOM
1636
CD1
LEU
202
17.429
21.126
24.055
1.00
27.57

ATOM
1637
CD2
LEU
202
17.367
23.417
23.022
1.00
27.80

ATOM
1638
C
LEU
202
13.224
22.906
22.138
1.00
28.85

ATOM
1639
O
LEU
202
13.181
23.399
21.011
1.00
30.02

ATOM
1640
N
ILE
203
12.348
22.011
22.567
1.00
28.20

ATOM
1641
CA
ILE
203
11.261
21.552
21.722
1.00
29.72

ATOM
1642
CB
ILE
203
10.370
20.553
22.498
1.00
30.66

ATOM
1643
CG2
ILE
203
9.101
20.248
21.709
1.00
31.62

ATOM
1644
CG1
ILE
203
11.165
19.271
22.774
1.00
33.22

ATOM
1645
CD1
ILE
203
10.477
18.296
23.714
1.00
33.21

ATOM
1646
C
ILE
203
10.415
22.729
21.217
1.00
28.90

ATOM
1647
O
ILE
203
9.962
22.734
20.073
1.00
26.56

ATOM
1648
N
ALA
204
10.228
23.733
22.070
1.00
28.33

ATOM
1649
CA
ALA
204
9.434
24.904
21.716
1.00
28.52

ATOM
1650
CB
ALA
204
9.188
25.761
22.948
1.00
29.61

ATOM
1651
C
ALA
204
10.076
25.754
20.629
1.00
29.35

ATOM
1652
O
ALA
204
9.423
26.622
20.054
1.00
28.72

ATOM
1653
N
LYS
205
11.354
25.520
20.351
1.00
27.27

ATOM
1654
CA
LYS
205
12.039
26.293
19.326
1.00
27.82

ATOM
1655
CB
LYS
205
13.525
26.443
19.674
1.00
28.06

ATOM
1656
CG
LYS
205
13.779
27.246
20.941
1.00
31.35

ATOM
1657
CD
LYS
205
15.270
27.343
21.249
1.00
32.78

ATOM
1658
CE
LYS
205
15.505
27.938
22.624
1.00
36.42

ATOM
1659
NZ
LYS
205
14.840
29.262
22.784
1.00
40.34

ATOM
1660
C
LYS
205
11.894
25.657
17.945
1.00
27.11

ATOM
1661
O
LYS
205
12.205
26.284
16.938
1.00
28.06

ATOM
1662
N
ILE
206
11.417
24.418
17.897
1.00
27.34

ATOM
1663
CA
ILE
206
11.256
23.725
16.621
1.00
28.94

ATOM
1664
CB
ILE
206
10.453
22.417
16.794
1.00
29.50

ATOM
1665
CG2
ILE
206
10.159
21.801
15.429
1.00
31.00

ATOM
1666
CG1
ILE
206
11.214
21.447
17.703
1.00
28.15

ATOM
1667
CD1
ILE
206
12.423
20.830
17.088
1.00
28.61

ATOM
1668
C
ILE
206
10.562
24.590
15.559
1.00
29.28

ATOM
1669
O
ILE
206
11.094
24.783
14.462
1.00
30.10

ATOM
1670
N
PRO
207
9.366
25.125
15.869
1.00
30.04

ATOM
1671
CD
PRO
207
8.554
24.973
17.089
1.00
29.62

ATOM
1672
CA
PRO
207
8.673
25.957
14.877
1.00
30.42

ATOM
1673
CB
PRO
207
7.365
26.337
15.582
1.00
31.19

ATOM
1674
CG
PRO
207
7.695
26.204
17.041
1.00
33.14

ATOM
1675
C
PRO
207
9.480
27.165
14.417
1.00
29.62

ATOM
1676
O
PRO
207
9.339
27.616
13.281
1.00
29.83

ATOM
1677
N
THR
208
10.339
27.675
15.290
1.00
26.85

ATOM
1678
CA
THR
208
11.162
28.819
14.935
1.00
28.12

ATOM
1679
CB
THR
208
11.856
29.396
16.159
1.00
29.03

ATOM
1680
OG1
THR
208
10.864
29.918
17.052
1.00
31.90

ATOM
1681
CG2
THR
208
12.821
30.506
15.751
1.00
29.68

ATOM
1682
C
THR
208
12.216
28.407
13.915
1.00
28.22

ATOM
1683
O
THR
208
12.463
29.113
12.944
1.00
28.12

ATOM
1684
N
ILE
209
12.830
27.252
14.142
1.00
26.44

ATOM
1685
CA
ILE
209
13.850
26.746
13.240
1.00
25.22

ATOM
1686
CB
ILE
209
14.375
25.383
13.732
1.00
23.83

ATOM
1687
CG2
ILE
209
15.308
24.776
12.693
1.00
23.71

ATOM
1688
CG1
ILE
209
15.079
25.568
15.081
1.00
21.30

ATOM
1689
CD1
ILE
209
15.644
24.294
15.685
1.00
21.88

ATOM
1690
C
ILE
209
13.256
26.602
11.842
1.00
23.64

ATOM
1691
O
ILE
209
13.884
26.965
10.847
1.00
24.10

ATOM
1692
N
THR
210
12.035
26.083
11.781
1.00
23.76

ATOM
1693
CA
THR
210
11.334
25.888
10.520
1.00
21.79

ATOM
1694
CB
THR
210
10.047
25.064
10.737
1.00
22.51

ATOM
1695
OG1
THR
210
10.397
23.748
11.173
1.00
21.60

ATOM
1696
CG2
THR
210
9.248
24.958
9.448
1.00
24.33

ATOM
1697
C
THR
210
10.974
27.202
9.825
1.00
22.08

ATOM
1698
O
THR
210
11.033
27.289
8.603
1.00
22.39

ATOM
1699
N
ALA
211
10.604
28.220
10.600
1.00
22.88

ATOM
1700
CA
ALA
211
10.239
29.526
10.037
1.00
22.29

ATOM
1701
CB
ALA
211
9.678
30.435
11.127
1.00
23.28

ATOM
1702
C
ALA
211
11.451
30.186
9.384
1.00
23.47

ATOM
1703
O
ALA
211
11.334
30.822
8.335
1.00
23.25

ATOM
1704
N
VAL
212
12.617
30.045
10.006
1.00
22.80

ATOM
1705
CA
VAL
212
13.824
30.627
9.433
1.00
23.37

ATOM
1706
CB
VAL
212
15.049
30.433
10.353
1.00
23.62

ATOM
1707
CG1
VAL
212
16.298
30.998
9.684
1.00
22.67

ATOM
1708
CG2
VAL
212
14.811
31.125
11.682
1.00
24.14

ATOM
1709
C
VAL
212
14.115
29.970
8.088
1.00
23.99

ATOM
1710
O
VAL
212
14.409
30.649
7.106
1.00
25.86

ATOM
1711
N
CYS
213
14.012
28.645
8.041
1.00
23.57

ATOM
1712
CA
CYS
213
14.284
27.910
6.814
1.00
25.76

ATOM
1713
CB
CYS
213
14.404
26.411
7.123
1.00
25.45

ATOM
1714
SG
CYS
213
15.842
26.040
8.202
1.00
29.19

ATOM
1715
C
CYS
213
13.259
28.167
5.704
1.00
27.48

ATOM
1716
O
CYS
213
13.613
28.194
4.521
1.00
26.56

ATOM
1717
N
ASN
214
11.994
28.358
6.063
1.00
28.96

ATOM
1718
CA
ASN
214
10.998
28.640
5.031
1.00
30.22

ATOM
1719
CB
ASN
214
9.573
28.612
5.592
1.00
32.61

ATOM
1720
CG
ASK
214
9.129
27.218
5.987
1.00
34.72

ATOM
1721
OD1
ASN
214
9.481
26.237
5.337
1.00
35.64

ATOM
1722
ND2
ASN
214
8.335
27.128
7.043
1.00
36.05

ATOM
1723
C
ASN
214
11.297
30.021
4.473
1.00
29.75

ATOM
1724
O
ASN
214
11.165
30.260
3.275
1.00
30.40

ATOM
1725
N
LEU
215
11.712
30.930
5.348
1.00
28.89

ATOM
1726
CA
LEU
215
12.033
32.278
4.909
1.00
27.73

ATOM
1727
CB
LEU
215
12.411
33.151
6.104
1.00
26.66

ATOM
1728
CG
LEU
215
12.531
34.649
5.816
1.00
28.15

ATOM
1729
CD1
LEU
215
11.296
35.147
5.064
1.00
29.37

ATOM
1730
CD2
LEU
215
12.699
35.393
7.124
1.00
29.37

ATOM
1731
C
LEU
215
13.179
32.197
3.904
1.00
27.61

ATOM
1732
O
LEU
215
13.206
32.939
2.918
1.00
27.88

ATOM
1733
N
HIS
216
14.119
31.284
4.150
1.00
26.67

ATOM
1734
CA
HIS
216
15.246
31.081
3.244
1.00
25.98

ATOM
1735
CB
HIS
216
16.177
29.982
3.777
1.00
26.15

ATOM
1736
CG
HIS
216
17.116
29.420
2.748
1.00
25.88

ATOM
1737
CD2
HIS
216
18.361
29.799
2.372
1.00
25.25

ATOM
1736
ND1
HIS
216
16.785
28.351
1.942
1.00
27.09

ATOM
1739
CE1
HIS
216
17.784
28.098
1.115
1.00
26.92

ATOM
1740
NE2
HIS
216
18.753
28.964
1.355
1.00
24.89

ATOM
1741
C
HIS
216
14.692
30.674
1.884
1.00
26.04

ATOM
1742
O
HIS
216
15.052
31.247
0.860
1.00
26.79

ATOM
1743
N
GLY
217
13.810
29.681
1.885
1.00
26.73

ATOM
1744
CA
GLY
217
13.220
29.223
0.641
1.00
28.62

ATOM
1745
C
GLY
217
12.537
30.359
−0.096
1.00
30.50

ATOM
1746
O
GLY
217
12.648
30.471
−1.314
1.00
30.23

ATOM
1747
N
GLU
218
11.829
31.209
0.644
1.00
33.00

ATOM
1748
CA
GLU
218
11.128
32.344
0.050
1.00
34.40

ATOM
1749
CB
GLU
218
10.279
33.050
1.110
1.00
37.30

ATOM
1750
CG
GLU
218
9.078
32.243
1.568
1.00
43.62

ATOM
1751
CD
GLU
218
8.375
32.862
2.765
1.00
48.13

ATOM
1752
OE1
GLU
218
8.082
34.077
2.718
1.00
50.14

ATOM
1753
OE2
GLU
218
8.108
32.131
3.750
1.00
50.72

ATOM
1754
C
GLU
218
12.092
33.338
−0.596
1.00
33.43

ATOM
1755
O
GLU
218
11.906
33.735
−1.735
1.00
33.17

ATOM
1756
N
LYS
219
13.120
33.742
0.151
1.00
33.47

ATOM
1757
CA
LYS
219
14.100
34.686
−0.368
1.00
33.64

ATOM
1758
CB
LYS
219
15.188
34.972
0.677
1.00
33.37

ATOM
1759
CG
LYS
219
14.707
35.722
1.911
1.00
34.09

ATOM
1760
CD
LYS
219
14.125
37.076
1.537
1.00
35.69

ATOM
1761
CE
LYS
219
13.682
37.852
2.765
1.00
39.13

ATOM
1762
NZ
LYS
219
13.047
39.158
2.399
1.00
40.00

ATOM
1763
C
LYS
219
14.745
34.118
−1.625
1.00
35.52

ATOM
1764
O
LYS
219
15.051
34.847
−2.573
1.00
34.96

ATOM
1765
N
LEU
220
14.950
32.807
−1.626
1.00
35.22

ATOM
1766
CA
LEU
220
15.566
32.138
−2.759
1.00
36.55

ATOM
1767
CB
LEU
220
15.877
30.690
−2.389
1.00
37.39

ATOM
1768
CG
LEU
220
16.647
29.830
−3.383
1.00
38.60

ATOM
1769
CD1
LEU
220
17.945
30.519
−3.792
1.00
38.29

ATOM
1770
CD2
LEU
220
16.936
28.489
−2.729
1.00
39.42

ATOM
1771
C
LEU
220
14.652
32.166
−3.979
1.00
37.19

ATOM
1772
O
LEU
220
15.102
32.465
−5.086
1.00
37.42

ATOM
1773
N
GLN
221
13.369
31.916
−3.773
1.00
38.14

ATOM
1774
CA
GLN
221
12.409
31.930
−4.870
1.00
39.61

ATOM
1775
CB
GLN
221
11.002
31.632
−4.350
1.00
43.16

ATOM
1776
CG
GLN
221
10.849
30.214
−3.829
1.00
47.61

ATOM
1777
CD
GLN
221
11.363
29.177
−4.820
1.00
51.15

ATOM
1778
OE1
GLN
221
10.772
28.966
−5.881
1.00
52.70

ATOM
1779
NE2
GLN
221
12.480
28.534
−4.479
1.00
51.82

ATOM
1780
C
GLN
221
12.420
33.261
−5.607
1.00
38.21

ATOM
1781
O
GLN
221
12.365
33.296
−6.835
1.00
37.75

ATOM
1782
N
VAL
222
12.497
34.354
−4.857
1.00
36.97

ATOM
1783
CA
VAL
222
12.529
35.676
−5.467
1.00
37.21

ATOM
1784
CB
VAL
222
12.377
36.795
−4.411
1.00
36.85

ATOM
1785
CG1
VAL
222
12.444
38.154
−5.086
1.00
37.24

ATOM
1786
CG2
VAL
222
11.050
36.645
−3.678
1.00
37.77

ATOM
1787
C
VAL
222
13.846
35.867
−6.217
1.00
37.47

ATOM
1788
O
VAL
222
13.869
36.424
−7.316
1.00
37.13

ATOM
1789
N
PHE
223
14.943
35.400
−5.624
1.00
37.83

ATOM
1790
CA
PHE
223
16.248
35.521
−6.268
1.00
39.20

ATOM
1791
CB
PHE
223
17.349
34.906
−5.392
1.00
37.95

ATOM
1792
CG
PHE
223
18.731
35.023
−5.984
1.00
39.28

ATOM
1793
CD1
PHE
223
19.405
36.238
−5.975
1.00
39.67

ATOM
1794
CD2
PHE
223
19.339
33.927
−6.589
1.00
39.69

ATOM
1795
CE1
PHE
223
20.666
36.362
−6.565
1.00
41.73

ATOM
1796
CE2
PHE
223
20.600
34.042
−7.180
1.00
40.32

ATOM
1797
CZ
PHE
223
21.262
35.263
−7.168
1.00
39.45

ATOM
1798
C
PHE
223
16.201
34.789
−7.612
1.00
40.64

ATOM
1799
O
PHE
223
16.767
35.249
−8.603
1.00
40.48

ATOM
1800
N
LYS
224
15.520
33.647
−7.634
1.00
42.33

ATOM
1801
CA
LYS
224
15.399
32.857
−8.851
1.00
45.23

ATOM
1802
CB
LYS
224
14.629
31.560
−8.571
1.00
47.13

ATOM
1803
CG
LYS
224
14.588
30.593
−9.749
1.00
50.45

ATOM
1804
CD
LYS
224
13.866
29.303
−9.383
1.00
52.28

ATOM
1805
CE
LYS
224
13.785
28.351
−10.572
1.00
54.02

ATOM
1806
NZ
LYS
224
13.051
27.088
−10.246
1.00
54.04

ATOM
1807
C
LYS
224
14.688
33.677
−9.925
1.00
45.85

ATOM
1808
O
LYS
224
14.990
33.545
−11.108
1.00
45.85

ATOM
1809
N
GLN
225
13.748
34.525
−9.509
1.00
47.18

ATOM
1810
CA
GLN
225
13.020
35.378
−10.448
1.00
48.45

ATOM
1811
CB
GLN
225
11.936
36.196
−9.732
1.00
49.96

ATOM
1812
CG
GLN
225
10.784
35.397
−9.136
1.00
51.68

ATOM
1813
CD
GLN
225
9.678
36.298
−8.600
1.00
53.23

ATOM
1814
OE1
GLN
225
9.911
37.141
−7.732
1.00
52.56

ATOM
1815
NE2
GLN
225
8.470
36.127
−9.123
1.00
53.37

ATOM
1816
C
GLN
225
13.990
36.352
−11.106
1.00
47.94

ATOM
1817
O
GLN
225
14.094
36.417
−12.331
1.00
48.26

ATOM
1818
N
SER
226
14.698
37.107
−10.272
1.00
48.06

ATOM
1819
CA
SER
226
15.658
38.104
−10.731
1.00
47.80

ATOM
1820
CB
SER
226
16.139
38.940
−9.542
1.00
47.91

ATOM
1821
OG
SER
226
15.055
39.594
−8.906
1.00
49.47

ATOM
1822
C
SER
226
16.871
37.533
−11.467
1.00
47.59

ATOM
1823
O
SER
226
17.314
38.099
−12.464
1.00
46.97

ATOM
1824
N
HIS
227
17.414
36.422
−10.979
1.00
47.93

ATOM
1825
CA
HIS
227
18.586
35.827
−11.614
1.00
47.70

ATOM
1826
CB
HIS
227
19.831
36.103
−10.769
1.00
48.42

ATOM
1827
CG
HIS
227
19.920
37.513
−10.273
1.00
48.29

ATOM
1828
CD2
HIS
227
20.711
38.543
−10.651
1.00
48.92

ATOM
1829
ND1
HIS
227
19.120
37.996
−9.260
1.00
48.46

ATOM
1830
CE1
HIS
227
19.418
39.263
−9.033
1.00
49.03

ATOM
1831
NE2
HIS
227
20.381
39.620
−9.864
1.00
50.21

ATOM
1832
C
HIS
227
18.439
34.324
−11.826
1.00
48.58

ATOM
1833
O
HIS
227
19.133
33.523
−11.189
1.00
47.32

ATOM
1834
N
PRO
228
17.543
33.921
−12.741
1.00
48.73

ATOM
1835
CD
PRO
228
16.807
34.782
−13.684
1.00
49.28

ATOM
1836
CA
PRO
228−
17.303
32.504
−13.039
1.00
50.04

ATOM
1837
CB
PRO
228
16.245
32.563
−14.143
1.00
49.26

ATOM
1838
CG
PRO
228
16.574
33.846
−14.849
1.00
48.18

ATOM
1839
C
PRO
228
16.554
31.735
−13.471
1.00
50.55

ATOM
1840
O
PRO
228
18.823
30.641
−12.974
1.00
49.03

ATOM
1841
N
ASP
229
19.317
32.315
−14.392
1.00
51.87

ATOM
1842
CA
ASP
229
20.525
31.674
−14.901
1.00
53.58

ATOM
1843
CB
ASP
229
21.177
32.564
−15.964
1.00
55.87

ATOM
1844
CG
ASP
229
22.285
31.852
−16.723
1.00
58.49

ATOM
1845
OD1
ASP
229
22.014
30.790
−17.328
1.00
58.29

ATOM
1846
OD2
ASP
229
23.429
32.356
−16.719
1.00
61.04

ATOM
1847
C
ASP
229
21.543
31.343
−13.806
1.00
53.73

ATOM
1848
O
ASP
229
22.073
30.232
−13.765
1.00
53.65

ATOM
1849
N
ILE
230
21.817
32.304
−12.925
1.00
52.95

ATOM
1850
CA
ILE
230
22.776
32.094
−11.838
1.00
52.12

ATOM
1851
CB
ILE
230
22.850
33.326
−10.891
1.00
52.89

ATOM
1852
CG2
ILE
230
23.663
32.984
−9.644
1.00
51.95

ATOM
1853
CG1
ILE
230
23.479
34.520
−11.616
1.00
53.24

ATOM
1854
CD1
ILE
230
22.607
35.126
−12.699
1.00
55.39

ATOM
1855
C
ILE
230
22.405
30.868
−11.002
1.00
51.37

ATOM
1856
O
ILE
230
23.277
30.119
−10.553
1.00
50.26

ATOM
1857
N
VAL
231
21.105
30.672
−10.803
1.00
49.90

ATOM
1858
CA
VAL
231
20.601
29.554
−10.015
1.00
48.50

ATOM
1859
CB
VAL
231
19.103
29.753
−9.683
1.00
48.35

ATOM
1860
CG1
VAL
231
18.587
28.582
−8.857
1.00
47.45

ATOM
1861
CG2
VAL
231
18.908
31.063
−8.933
1.00
48.33

ATOM
1862
C
VAL
231
20.769
28.200
−10.701
1.00
48.45

ATOM
1863
O
VAL
231
21.269
27.245
−10.105
1.00
46.75

ATOM
1864
N
ASN
232
20.353
28.124
−11.959
1.00
48.93

ATOM
1865
CA
ASN
232
20.432
26.880
−12.708
1.00
49.80

ATOM
1866
CB
ASN
232
19.459
26.920
−13.889
1.00
53.19

ATOM
1867
CG
ASN
232
18.019
27.092
−13.448
1.00
56.24

ATOM
1868
OD1
ASN
232
17.513
26.322
−12.630
1.00
57.63

ATOM
1869
ND2
ASN
232
17.347
28.105
−13.991
1.00
57.88

ATOM
1870
C
ASN
232
21.816
26.527
−13.222
1.00
48.52

ATOM
1871
O
ASN
232
22.077
25.366
−13.534
1.00
48.20

ATOM
1872
N
THR
233
22.710
27.508
−13.300
1.00
47.20

ATOM
1873
CA
THR
233
24.042
27.241
−13.831
1.00
46.67

ATOM
1874
CB
THR
233
24.295
28.057
−15.122
1.00
46.77

ATOM
1875
OG1
THR
233
24.612
29.414
−14.787
1.00
47.29

ATOM
1876
CG2
THR
233
23.055
28.045
−16.001
1.00
46.89

ATOM
1877
C
THR
233
25.209
27.492
−12.887
1.00
45.74

ATOM
1878
O
THR
233
26.313
26.999
−13.121
1.00
46.15

ATOM
1879
N
LEU
234
24.987
28.256
−11.825
1.00
44.27

ATOM
1880
CA
LEU
234
26.078
28.536
−10.906
1.00
42.05

ATOM
1881
CB
LEU
234
26.278
30.049
−10.789
1.00
43.57

ATOM
1882
CG
LEU
234
26.870
30.673
−12.058
1.00
44.97

ATOM
1883
CD1
LEU
234
26.979
32.180
−11.909
1.00
46.57

ATOM
1884
CD2
LEU
234
28.240
30.068
−12.318
1.00
45.46

ATOM
1885
C
LEU
234
25.950
27.899
−9.523
1.00
40.08

ATOM
1886
O
LEU
234
26.941
27.410
−8.978
1.00
41.11

ATOM
1887
N
PHE
235
24.745
27.889
−8.960
1.00
36.54

ATOM
1888
CA
PHE
235
24.535
27.295
−7.637
1.00
33.39

ATOM
1889
CB
PHE
235
23.080
27.480
−7.190
1.00
33.46

ATOM
1890
CG
PHE
235
22.786
28.827
−6.591
1.00
31.78

ATOM
1891
CD1
PHE
235
23.700
29.867
−6.683
1.00
33.45

ATOM
1892
CD2
PHE
235
21.579
29.057
−5.942
1.00
33.88

ATOM
1893
CE1
PHE
235
23.416
31.120
−6.137
1.00
34.74

ATOM
1894
CE2
PHE
235
21.285
30.308
−5.393
1.00
33.31

ATOM
1895
CZ
PHE
235
22.205
31.338
−5.492
1.00
33.08

ATOM
1896
C
PHE
235
24.856
25.807
−7.651
1.00
30.87

ATOM
1897
O
PHE
235
24.744
25.154
−8.687
1.00
29.90

ATOM
1898
N
PRO
236
25.259
25.251
−6.498
1.00
29.01

ATOM
1899
CD
PRO
236
25.543
25.924
−5.220
1.00
27.51

ATOM
1900
CA
PRO
236
25.586
23.825
−6.408
1.00
28.71

ATOM
1901
CB
PRO
236
25.967
23.652
−4.941
1.00
27.24

ATOM
1902
CG
PRO
236
26.543
24.992
−4.598
1.00
28.61

ATOM
1903
C
PRO
236
24.372
22.985
−6.788
1.00
29.15

ATOM
1904
O
PRO
236
23.257
23.245
−6.336
1.00
27.23

ATOM
1905
N
PRO
237
24.573
21.966
−7.630
1.00
29.03

ATOM
1906
CD
PRO
237
25.811
21.603
−8.341
1.00
28.29

ATOM
1907
CA
PRO
237
23.460
21.113
−8.047
1.00
29.54

ATOM
1908
CB
PRO
237
24.166
19.971
−8.765
1.00
29.15

ATOM
1909
CG
PRO
237
25.285
20.697
−9.457
1.00
30.03

ATOM
1910
C
PRO
237
22.561
20.642
−6.898
1.00
30.20

ATOM
1911
O
PRO
237
21.334
20.703
−7.011
1.00
28.77

ATOM
1912
N
LEU
238
23.159
20.193
−5.795
1.00
29.38

ATOM
1913
CA
LEU
238
22.371
19.720
−4.652
1.00
29.57

ATOM
1914
CB
LEU
238
23.280
19.148
−3.558
1.00
28.08

ATOM
1915
CG
LEU
238
22.562
18.712
−2.271
1.00
27.84

ATOM
1916
CD1
LEU
238
21.542
17.633
−2.597
1.00
28.16

ATOM
1917
CD2
LEU
238
23.573
18.196
−1.250
1.00
25.13

ATOM
1918
C
LEU
238
21.504
20.828
−4.060
1.00
31.04

ATOM
1919
O
LEU
238
20.385
20.579
−3.608
1.00
31.07

ATOM
1920
N
TYR
239
22.022
22.051
−4.062
1.00
30.34

ATOM
1921
CA
TYR
239
21.290
23.189
−3.524
1.00
31.47

ATOM
1922
CB
TYR
239
22.196
24.419
−3.509
1.00
30.35

ATOM
1923
CG
TYR
239
21.607
25.640
−2.836
1.00
29.41

ATOM
1924
CD1
TYR
239
20.775
26.513
−3.535
1.00
30.76

ATOM
1925
CE1
TYR
239
20.284
27.672
−2.934
1.00
30.38

ATOM
1926
CD2
TYR
239
21.926
25.950
−1.514
1.00
28.97

ATOM
1927
CE2
TYR
239
21.442
27.101
−0.904
1.00
30.43

ATOM
1928
CZ
TYR
239
20.625
27.960
−1.624
1.00
30.74

ATOM
1929
OH
TYR
239
20.177
29.117
−1.037
1.00
35.16

ATOM
1930
C
TYR
239
20.056
23.442
−4.384
1.00
33.26

ATOM
1931
O
TYR
239
18.969
23.714
−3.870
1.00
32.84

ATOM
1932
N
LYS
240
20.223
23.348
−5.699
1.00
33.87

ATOM
1933
CA
LYS
240
19.100
23.546
−6.605
1.00
35.74

ATOM
1934
CB
LYS
240
19.580
23.506
−8.058
1.00
37.63

ATOM
1935
CG
LYS
240
18.468
23.659
−9.083
1.00
43.97

ATOM
1936
CD
LYS
240
19.026
23.682
−10.503
1.00
47.75

ATOM
1937
CE
LYS
240
17.906
23.676
−11.535
1.00
51.07

ATOM
1938
NZ
LYS
240
18.426
23.651
−12.941
1.00
52.39

ATOM
1939
C
LYS
240
18.059
22.447
−6.370
1.00
35.10

ATOM
1940
O
LYS
240
16.862
22.721
−6.270
1.00
35.12

ATOM
1941
N
GLU
241
18.529
21.209
−6.259
1.00
33.16

ATOM
1942
CA
GLU
241
17.657
20.060
−6.053
1.00
33.21

ATOM
1943
CB
GLU
241
18.483
18.767
−6.055
1.00
33.06

ATOM
1944
CG
GLU
241
17.684
17.505
−5.711
1.00
33.33

ATOM
1945
CD
GLU
241
18.533
16.243
−5.731
1.00
32.45

ATOM
1946
OE1
GLU
241
19.105
15.919
−6.792
1.00
35.20

ATOM
1947
OE2
GLU
241
18.629
15.569
−4.687
1.00
33.93

ATOM
1948
C
GLU
241
16.832
20.125
−4.776
1.00
33.04

ATOM
1949
O
GLU
241
15.664
19.747
−4.771
1.00
34.27

ATOM
1950
N
LEU
242
17.434
20.607
−3.695
1.00
33.22

ATOM
1951
CA
LEU
242
16.740
20.682
−2.416
1.00
34.25

ATOM
1952
CB
LEU
242
17.754
20.729
−1.271
1.00
32.75

ATOM
1953
CG
LEU
242
18.705
19.539
−1.138
1.00
34.23

ATOM
1954
CD1
LEU
242
19.752
19.841
−0.083
1.00
35.05

ATOM
1955
CD2
LEU
242
17.926
18.292
−0.779
1.00
35.31

ATOM
1956
C
LEU
242
15.782
21.853
−2.256
1.00
35.37

ATOM
1957
O
LEU
242
14.755
21.721
−1.597
1.00
34.72

ATOM
1958
N
PHE
243
16.113
22.992
−2.854
1.00
37.53

ATOM
1959
CA
PHE
243
15.286
24.182
−2.710
1.00
41.05

ATOM
1960
CB
PHE
243
16.129
25.297
−2.090
1.00
38.64

ATOM
1961
CG
PHE
243
16.939
24.850
−0.897
1.00
37.15

ATOM
1962
CD1
PHE
243
18.329
24.797
−0.962
1.00
34.33

ATOM
1963
CD2
PHE
243
16.309
24.446
0.277
1.00
34.27

ATOM
1964
CE1
PHE
243
19.082
24.346
0.123
1.00
34.36

ATOM
1965
CE2
PHE
243
17.051
23.992
1.369
1.00
36.44

ATOM
1966
CZ
PHE
243
18.442
23.941
1.291
1.00
34.07

ATOM
1967
C
PHE
243
14.594
24.690
−3.975
1.00
45.43

ATOM
1968
O
PHE
243
14.154
25.842
−4.021
1.00
45.60

ATOM
1969
N
ASN
244
14.496
23.835
−4.992
1.00
50.27

ATOM
1970
CA
ASN
244
13.627
24.187
−6.248
1.00
54.32

ATOM
1971
CB
ASN
244
14.845
24.575
−7.327
1.00
55.30

ATOM
1972
CG
ASN
244
15.432
25.954
−7.105
1.00
58.57

ATOM
1973
OD1
ASN
244
14.720
26.961
−7.151
1.00
59.86

ATOM
1974
ND2
ASN
244
16.737
26.010
−6.861
1.00
60.33

ATOM
1975
C
ASN
244
12.977
23.028
−6.749
1.00
55.97

ATOM
1976
O
ASN
244
11.823
23.215
−7.137
1.00
58.40

ATOM
1977
N
HIS
691
15.075
13.032
−6.848
1.00
41.98

ATOM
1978
CA
HIS
691
16.238
13.605
−6.167
1.00
42.61

ATOM
1979
CB
HIS
691
15.999
13.671
−4.658
1.00
45.30

ATOM
1980
CG
HIS
691
14.679
14.268
−4.285
1.00
47.14

ATOM
1981
CD2
HIS
691
14.328
15.542
−3.992
1.00
47.32

ATOM
1982
ND1
HIS
691
13.518
13.527
−4.227
1.00
48.40

ATOM
1983
CE1
HIS
691
12.509
14.318
−3.913
1.00
49.67

ATOM
1984
NE2
HIS
691
12.973
15.547
−3.765
1.00
50.69

ATOM
1985
C
HIS
691
17.466
12.756
−6.442
1.00
41.10

ATOM
1986
O
HIS
691
17.940
12.027
−5.570
1.00
39.31

ATOM
1987
N
LYS
692
17.977
12.862
−7.661
1.00
40.46

ATOM
1988
CA
LYS
692
19.136
12.092
−8.079
1.00
40.37

ATOM
1989
CB
LYS
692
19.497
12.451
−9.523
1.00
42.93

ATOM
1990
CG
LYS
692
20.567
11.554
−10.137
1.00
47.97

ATOM
1991
CD
LYS
692
20.901
11.967
−11.569
1.00
51.10

ATOM
1992
CE
LYS
692
21.771
10.913
−12.257
1.00
52.83

ATOM
1993
NZ
LYS
692
23.026
10.630
−11.497
1.00
54.26

ATOM
1994
C
LYS
692
20.354
12.299
−7.177
1.00
38.35

ATOM
1995
O
LYS
692
20.951
11.336
−6.697
1.00
37.83

ATOM
1996
N
ILE
693
20.714
13.553
−6.941
1.00
35.38

ATOM
1997
CA
ILE
693
21.882
13.854
−6.122
1.00
35.12

ATOM
1998
CB
ILE
693
22.166
15.363
−6.123
1.00
32.22

ATOM
1999
CG2
ILE
693
23.426
15.656
−5.328
1.00
33.60

ATOM
2000
CG1
ILE
693
22.336
15.844
−7.568
1.00
34.55

ATOM
2001
CD1
ILE
693
22.439
17.342
−7.716
1.00
32.01

ATOM
2002
C
ILE
693
21.788
13.355
−4.678
1.00
33.70

ATOM
2003
O
ILE
693
22.664
12.636
−4.205
1.00
31.97

ATOM
2004
N
LEU
694
20.730
13.742
−3.978
1.00
33.87

ATOM
2005
CA
LEU
694
20.560
13.328
−2.592
1.00
35.23

ATOM
2006
CB
LEU
694
19.232
13.866
−2.050
1.00
36.03

ATOM
2007
CG
LEU
694
18.964
13.754
−0.549
1.00
36.23

ATOM
2008
CD1
LEU
694
20.078
14.436
0.243
1.00
33.63

ATOM
2009
CD2
LEU
694
17.622
14.395
−0.241
1.00
34.69

ATOM
2010
C
LEU
694
20.587
11.804
−2.520
1.00
35.61

ATOM
2011
O
LEU
694
21.159
11.212
−1.602
1.00
33.23

ATOM
2012
N
HIS
695
19.982
11.178
−3.520
1.00
36.63

ATOM
2013
CA
HIS
695
19.913
9.729
−3.595
1.00
39.34

ATOM
2014
CB
HIS
695
19.071
9.324
−4.805
1.00
43.87

ATOM
2015
CG
HIS
695
18.316
8.049
−4.616
1.00
50.18

ATOM
2016
CD2
HIS
695
16.985
7.800
−4.582
1.00
51.51

ATOM
2017
ND1
HIS
695
18.939
6.831
−4.437
1.00
52.83

ATOM
2018
CE1
HIS
695
18.024
5.887
−4.305
1.00
52.75

ATOM
2019
NE2
HIS
695
16.830
6.448
−4.389
1.00
53.18

ATOM
2020
C
HIS
695
21.317
9.153
−3.717
1.00
39.12

ATOM
2021
O
HIS
695
21.658
8.158
−3.068
1.00
40.09

ATOM
2022
N
ARG
696
22.139
9.784
−4.545
1.00
37.19

ATOM
2023
CA
ARG
696
23.496
9.307
−4.730
1.00
36.26

ATOM
2024
CB
ARG
696
24.199
10.085
−5.835
1.00
37.76

ATOM
2025
CG
ARG
696
25.596
9.562
−6.085
1.00
39.24

ATOM
2026
CD
ARG
696
26.427
10.510
−6.899
1.00
40.46

ATOM
2027
NE
ARG
696
27.767
9.968
−7.097
1.00
43.23

ATOM
2028
CZ
ARG
696
28.741
10.610
−7.730
1.00
44.16

ATOM
2029
NH1
ARG
696
28.520
11.823
−8.221
1.00
42.50

ATOM
2030
NH2
ARG
696
29.927
10.033
−7.884
1.00
43.92

ATOM
2031
C
ARG
696
24.308
9.431
−3.447
1.00
34.63

ATOM
2032
O
ARG
696
25.043
8.517
−3.081
1.00
32.87

ATOM
2033
N
LEU
697
24.174
10.567
−2.769
1.00
32.92

ATOM
2034
CA
LEU
697
24.918
10.800
−1.538
1.00
32.40

ATOM
2035
CB
LEU
697
24.693
12.235
−1.047
1.00
29.94

ATOM
2036
CG
LEU
697
25.210
13.332
−1.989
1.00
28.77

ATOM
2037
CD1
LEU
697
24.983
14.716
−1.377
1.00
27.97

ATOM
2038
CD2
LEU
697
26.686
13.116
−2.257
1.00
28.17

ATOM
2039
C
LEU
697
24.567
9.793
−0.446
1.00
33.91

ATOM
2040
O
LEU
697
25.447
9.321
0.282
1.00
33.09

ATOM
2041
N
LEU
698
23.287
9.455
−0.338
1.00
35.43

ATOM
2042
CA
LEU
698
22.836
8.494
0.662
1.00
39.05

ATOM
2043
CB
LEU
698
21.317
8.332
0.605
1.00
36.77

ATOM
2044
CG
LEU
698
20.470
9.189
1.534
1.00
35.45

ATOM
2045
CD1
LEU
698
19.002
8.875
1.295
1.00
33.66

ATOM
2046
CD2
LEU
698
20.857
8.902
2.977
1.00
34.33

ATOM
2047
C
LEU
698
23.464
7.119
0.473
1.00
41.14

ATOM
2048
O
LEU
698
23.649
6.374
1.434
1.00
41.09

ATOM
2049
N
GLN
699
23.790
6.786
−0.769
1.00
44.86

ATOM
2050
CA
GLN
699
24.355
5.478
−1.064
1.00
48.97

ATOM
2051
CB
GLN
699
23.629
4.895
−2.278
1.00
50.91

ATOM
2052
CG
GLN
699
22.142
5.248
−2.281
1.00
54.28

ATOM
2053
CD
GLN
699
21.316
4.356
−3.180
1.00
56.50

ATOM
2054
OE1
GLN
699
21.080
3.187
−2.866
1.00
57.96

ATOM
2055
NE2
GLN
699
20.870
4.901
−4.309
1.00
57.46

ATOM
2056
C
GLN
699
25.866
5.479
−1.285
1.00
49.73

ATOM
2057
O
GLN
699
26.471
4.426
−1.486
1.00
50.77

ATOM
2058
N
GLU
700
26.475
6.658
−1.237
1.00
50.70

ATOM
2059
CA
GLU
700
27.917
6.773
−1.426
1.00
51.84

ATOM
2060
CB
GLU
700
28.326
8.248
−1.470
1.00
52.07

ATOM
2061
CG
GLU
700
29.708
8.509
−2.060
1.00
53.82

ATOM
2062
CD
GLU
700
29.815
8.077
−3.516
1.00
53.97

ATOM
2063
OE1
GLU
700
28.904
8.404
−4.307
1.00
54.46

ATOM
2064
OE2
GLU
700
30.815
7.419
−3.871
1.00
55.26

ATOM
2065
C
GLU
700
28.627
6.070
−0.269
1.00
52.20

ATOM
2066
O
GLU
700
29.459
5.175
−0.527
1.00
52.35

ATOM
2067
OXT
GLU
700
28.335
6.428
0.891
1.00
52.40

ATOM
2068
OH2
WAT
801
14.711
26.653
2.728
1.00
24.40

ATOM
2069
OH2
WAT
802
26.414
20.512
8.977
1.00
20.53

ATOM
2070
OH2
WAT
803
25.635
40.975
13.967
1.00
28.74

ATOM
2071
OH2
WAT
804
13.552
16.269
8.746
1.00
21.45

ATOM
2072
OH2
WAT
805
21.059
40.743
3.993
1.00
34.61

ATOM
2073
OH2
WAT
806
11.847
19.482
13.154
1.00
27.86

ATOM
2074
OH2
WAT
807
24.620
17.326
14.726
1.00
20.00

ATOM
2075
OH2
WAT
808
25.763
19.395
−5.509
1.00
24.65

ATOM
2076
OH2
WAT
809
27.566
41.817
2.053
1.00
34.09

ATOM
2077
OH2
WAT
810
1.729
8.907
4.075
1.00
31.53

ATOM
2078
OH2
WAT
811
7.205
27.241
11.662
1.00
35.98

ATOM
2079
OH2
WAT
812
23.647
26.541
23.470
1.00
28.06

ATOM
2080
OH2
WAT
613
14.409
33.457
14.799
1.00
33.72

ATOM
2081
OH2
WAT
814
13.065
3.124
16.758
1.00
28.22

ATOM
2082
OH2
WAT
815
30.885
19.043
2.598
1.00
33.40

ATOM
2083
OH2
WAT
816
36.157
39.234
1.950
1.00
43.36

ATOM
2084
OH2
WAT
817
12.139
22.822
7.031
1.00
30.28

ATOM
2085
OH2
WAT
818
3.298
4.825
10.176
1.00
23.53

ATOM
2086
OH2
WAT
819
1.704
13.633
4.812
1.00
22.44

ATOM
2087
OH2
WAT
820
4.214
13.018
8.864
1.00
29.86

ATOM
2088
OH2
WAT
821
0.762
10.736
7.722
1.00
36.08

ATOM
2089
OH2
WAT
822
0.166
11.985
3.762
1.00
37.47

ATOM
2090
OH2
WAT
823
31.803
41.991
11.509
1.00
38.01

ATOM
2091
OH2
WAT
825
29.323
24.136
13.813
1.00
31.41

ATOM
2092
OH2
WAT
832
15.159
19.303
30.516
1.00
39.31

ATOM
2093
OH2
WAT
835
3.146
11.579
6.786
1.00
34.28

ATOM
2094
OH2
WAT
836
8.412
22.351
12.154
1.00
37.30

ATOM
2095
OH2
WAT
837
14.427
24.078
4.226
1.00
33.47

ATOM
2096
OH2
WAT
839
2.395
4.154
7.605
1.00
29.06

ATOM
2097
OH2
WAT
840
26.537
16.496
27.832
1.00
31.09

ATOM
2098
OH2
WAT
841
8.106
20.585
7.958
1.00
33.63

ATOM
2099
OH2
WAT
842
11.326
3.463
14.716
1.00
31.28

ATOM
2100
OH2
WAT
843
14.267
3.376
12.820
1.00
30.09

ATOM
2101
OH2
WAT
844
12.746
22.210
13.480
1.00
53.73

ATOM
2102
OH2
WAT
846
34.204
40.570
11.521
1.00
54.26

ATOM
2103
OH2
WAT
847
9.625
5.990
8.120
1.00
29.28

ATOM
2104
OH2
WAT
848
9.201
31.722
7.032
1.00
45.91

ATOM
2105
OH2
WAT
849
12.004
24.958
5.330
1.00
32.20

ATOM
2106
OH2
WAT
850
37.886
45.476
1.031
1.00
31.54

ATOM
2107
OH2
WAT
851
31.059
28.266
8.430
1.00
44.76

ATOM
2108
OH2
WAT
852
19.435
16.697
−9.090
1.00
46.89

ATOM
2109
OH2
WAT
853
18.131
44.059
3.829
1.00
54.92

ATOM
2110
OH2
WAT
854
26.481
10.672
28.939
1.00
48.07

ATOM
2111
OH2
WAT
855
6.654
19.232
5.941
1.00
41.68

ATOM
2112
OH2
WAT
856
9.668
17.943
18.268
1.00
32.85

ATOM
2113
OH2
WAT
857
10.512
10.846
24.734
1.00
38.33

ATOM
2114
OH2
WAT
858
20.864
44.415
2.676
1.00
50.37

ATOM
2115
OH2
WAT
859
10.258
−0.353
5.697
1.00
56.40

ATOM
2116
OH2
WAT
860
2.560
9.064
21.518
1.00
69.57

ATOM
2117
OH2
WAT
861
33.537
17.935
17.817
1.00
38.63

ATOM
2118
OH2
WAT
862
7.370
24.146
6.448
1.00
36.09

ATOM
2119
OH2
WAT
863
30.158
20.333
25.058
1.00
30.28

ATOM
2120
OH2
WAT
865
30.909
40.546
−7.045
1.00
44.78

ATOM
2121
OH2
WAT
866
15.610
43.031
8.646
1.00
47.88

ATOM
2122
OH2
WAT
867
12.882
25.860
0.818
1.00
36.53

ATOM
2123
OH2
WAT
868
36.979
45.229
−7.650
1.00
75.27

ATOM
2124
OH2
WAT
869
9.261
19.297
12.679
1.00
36.84

ATOM
2125
OH2
WAT
870
15.360
22.134
6.145
1.00
36.08

ATOM
2126
OH2
WAT
871
23.204
42.943
6.553
1.00
55.50

ATOM
2127
OH2
WAT
873
24.254
39.737
21.553
1.00
69.04

ATOM
2128
OH2
WAT
874
20.154
35.236
−14.461
1.00
40.58

ATOM
2129
OH2
WAT
875
5.710
19.528
10.717
1.00
51.87

ATOM
2130
OH2
WAT
876
22.924
24.573
−10.275
1.00
59.21

ATOM
2131
OH2
WAT
877
12.716
26.906
−1.662
1.00
46.87

ATOM
2132
OH2
WAT
878
29.438
8.222
21.664
1.00
31.21

ATOM
2133
OH2
WAT
879
20.109
5.113
16.032
1.00
39.95

ATOM
2134
OH2
WAT
880
24.412
46.283
17.227
1.00
55.64

ATOM
2135
OH2
WAT
881
28.720
9.423
6.651
1.00
32.54

ATOM
2136
OH2
WAT
883
42.162
41.811
5.003
1.00
55.81

ATOM
2137
OH2
WAT
884
7.066
29.019
8.902
1.00
52.17

ATOM
2138
OH2
WAT
885
18.047
2.153
2.538
1.00
50.39

ATOM
2139
OH2
WAT
886
24.362
3.892
9.915
1.00
41.25

ATOM
2140
OH2
WAT
887
15.604
37.471
−2.711
1.00
42.93

ATOM
2141
OH2
WAT
889
4.907
3.035
10.619
1.00
41.58

ATOM
2142
OH2
WAT
890
21.088
8.951
−7.950
1.00
37.07

ATOM
2143
OH2
WAT
891
26.883
7.714
24.992
1.00
38.03

ATOM
2144
OH2
WAT
892
27.672
6.863
14.497
1.00
33.97

ATOM
2145
OH2
WAT
893
32.830
16.371
13.351
1.00
39.04

ATOM
2146
OH2
WAT
894
27.935
24.454
28.849
1.00
58.27

ATOM
2147
OH2
WAT
895
31.271
29.479
18.350
1.00
35.40

ATOM
2148
OH2
WAT
896
20.663
0.959
10.098
1.00
29.75

ATOM
2149
OH2
WAT
898
25.086
4.474
5.856
1.00
58.91

ATOM
2150
OH2
WAT
899
10.823
19.991
1.639
1.00
50.34

ATOM
2151
OH2
WAT
900
36.503
19.016
22.377
1.00
47.47

ATOM
2152
OH2
WAT
901
7.753
18.823
14.805
1.00
63.11

ATOM
2153
OH2
WAT
902
39.898
36.941
0.917
1.00
58.76

ATOM
2154
OH2
WAT
903
9.902
17.486
15.681
1.00
43.86

ATOM
2155
OH2
WAT
904
10.082
39.246
11.235
1.00
61.89

ATOM
2156
OH2
WAT
905
11.163
31.359
−8.260
1.00
56.41

ATOM
2157
OH2
WAT
906
31.409
30.077
0.054
1.00
38.17

ATOM
2158
OH2
WAT
907
−0.262
4.591
11.602
1.00
40.33

ATOM
2159
OH2
WAT
908
31.641
28.926
2.593
1.00
66.15

ATOM
2160
OH2
WAT
909
−1.843
16.272
8.893
1.00
44.52

ATOM
2161
OH2
WAT
910
10.182
38.951
7.471
1.00
67.08

ATOM
2162
OH2
WAT
911
13.297
1.372
1.110
1.00
53.70

ATOM
2163
OH2
WAT
912
15.299
2.429
15.304
1.00
39.81

ATOM
2164
OH2
WAT
913
16.202
17.257
31.878
1.00
39.68

ATOM
2165
OH2
WAT
914
33.600
36.849
17.451
1.00
35.02

ATOM
2166
OH2
WAT
915
−0.283
12.217
10.059
1.00
33.29

ATOM
2167
OH2
WAT
916
20.496
1.221
17.973
1.00
45.64

ATOM
2168
OH2
WAT
917
22.207
39.746
15.987
1.00
51.55

ATOM
2169
OH2
WAT
918
14.385
33.613
17.595
1.00
42.92

ATOM
2170
OH2
WAT
919
26.248
13.606
−7.378
1.00
37.16

ATOM
2171
OH2
WAT
920
25.959
6.408
−4.445
1.00
48.88

ATOM
2172
OH2
WAT
921
17.591
2.898
16.434
1.00
39.25

ATOM
2173
OH2
WAT
922
33.239
45.203
11.047
1.00
49.84

ATOM
2174
OH2
WAT
923
12.608
31.888
−12.406
1.00
50.03

ATOM
2175
OH2
WAT
924
26.381
45.820
0.731
1.00
44.95

ATOM
2176
OH2
WAT
925
7.350
22.130
18.821
1.00
48.55

ATOM
2177
OH2
WAT
926
23.505
34.031
25.189
1.00
52.64

ATOM
2178
OH2
WAT
927
23.404
53.128
−2.298
1.00
76.10

ATOM
2179
OH2
WAT
928
29.823
49.147
1.695
1.00
48.44

ATOM
2180
OH2
WAT
929
21.489
3.727
1.417
1.00
61.20

ATOM
2181
OH2
WAT
930
18.898
35.011
−16.838
1.00
67.70

ATOM
2182
OH2
WAT
931
8.048
22.678
24.638
1.00
35.53

ATOM
2183
OH2
WAT
933
33.982
42.818
−3.037
1.00
40.39

ATOM
2184
OH2
WAT
934
9.979
28.055
25.701
1.00
46.53

ATOM
2185
OH2
WAT
935
13.628
22.137
2.420
1.00
44.85

ATOM
2186
OH2
WAT
936
19.171
1.332
15.385
1.00
37.36

ATOM
2187
OH2
WAT
939
27.207
28.433
−6.434
1.00
68.57

ATOM
2188
OH2
WAT
940
3.857
1.418
8.795
1.00
68.25

ATOM
2189
OH2
WAT
941
16.520
42.036
−2.158
1.00
79.07

ATOM
2190
OH2
WAT
942
17.605
46.558
2.927
1.00
47.55

ATOM
2191
OH2
WAT
943
15.096
42.405
3.989
1.00
53.50

ATOM
2192
OH2
WAT
950
9.314
22.415
6.528
1.00
40.77

ATOM
2193
OH2
WAT
951
5.922
25.754
4.200
1.00
58.05

ATOM
2194
OH2
WAT
952
−0.116
13.000
6.780
1.00
96.22

ATOM
2195
OH2
WAT
954
33.641
28.462
7.707
1.00
38.33

ATOM
2196
OH2
WAT
955
20.020
19.781
−9.186
1.00
46.18

ATOM
2197
OH2
WAT
956
22.350
22.390
−11.831
1.00
44.39

ATOM
2198
C1
REA
500
22.676
32.386
7.585
1.00
44.19

ATOM
2199
C2
REA
500
21.906
33.574
6.875
1.00
44.67

ATOM
2200
C3
REA
500
21.637
33.455
5.374
1.00
44.62

ATOM
2201
C4
REA
500
22.790
32.926
4.506
1.00
44.15

ATOM
2202
C5
REA
500
23.891
32.096
5.255
1.00
43.36

ATOM
2203
C6
REA
500
23.862
31.835
6.638
1.00
42.89

ATOM
2204
C7
REA
500
24.919
31.045
7.334
1.00
41.43

ATOM
2205
C8
REA
500
25.046
29.710
7.573
1.00
38.85

ATOM
2206
C9
REA
500
26.080
29.094
8.397
1.00
39.63

ATOM
2207
C10
REA
500
26.066
27.725
8.531
1.00
37.78

ATOM
2208
C11
REA
500
27.051
27.018
9.329
1.00
37.42

ATOM
2209
C12
REA
500
27.070
25.694
9.440
1.00
37.89

ATOM
2210
C13
REA
500
28.057
24.977
10.242
1.00
38.53

ATOM
2211
C14
REA
500
27.951
23.626
10.224
1.00
36.87

ATOM
2212
C15
REA
500
28.705
22.564
10.870
1.00
35.41

ATOM
2213
C16
REA
500
21.650
31.254
7.888
1.00
44.23

ATOM
2214
C17
REA
500
23.235
32.990
8.910
1.00
45.49

ATOM
2215
C18
REA
500
24.948
31.651
4.234
1.00
43.96

ATOM
2216
C19
REA
500
27.157
29.991
9.084
1.00
37.79

ATOM
2217
C20
REA
500
29.159
25.776
11.043
1.00
39.49

ATOM
2218
01
REA
500
28.377
21.424
10.626
1.00
36.24

ATOM
2219
02
REA
500
29.641
22.779
11.628
1.00
31.52

END

References

[0274] Becker-André, M., André E., and DeLamarter, J. F. (1993) Identification of nuclear receptor mRNAs by RT-PCR amplification of conserved zinc-finger motif sequences. Biochem. Biophys. Res. Commun. 194, 1371-1379.

[0275] Brünger, A. T. et al. Crystallography & NMR system: A new software suite for macromolecular structure determination. Acta Crystallogr. A47, 110-119, (1998).

[0276] Hirose, T., Smith, R. J., and Jetten, A. M. (1994) RORg: the third member of ROR/RZR orphan receptor subfamily that is highly expressed in skeletal muscle. Biochem. Biophys. Res. Commun. 205, 1976-1983.

[0277] Jones, T. A., Zou, J. Y., Cowan, S. W. et Kjeldgaard, M. (1991) Improved methods for building protein models in electron density maps and the location of errors in theses models. Acta crystallogr. A47, 110-119

[0278] Kurebayashi S, and Hirose T. (1998) Novel orphan receptor: ROR gamma expressed during adipocyte differenciation. Nippon Rinsho, 56, 1729-1733.

[0279] Lau P., Bailey P., Dowhan D. H., Muscat G. E. (1999) Exogenous expression of a dominant negative RORalpha1 vector in muscle cells impairs differenciation: RORalpha1 directly interacts with p300 and myoD. Nucleic Acids Research, 27, 411-420.

[0280] Koibuchi N., and Chin W., (1998) RORα gene expression in the perinatal rat cerebellum: ontogeny and thyroid hormone regulation. Endocrinology 139, 2335-2341.

[0281] Matysiak-Scholze U., and Nehls M. (1997) The structural integrity of RORα isoforms is mutated in staggerer mice: cerebellar coexpression of RORα1 and RORα4. Genomics, 43, 78-84.

[0282] Navaza, J. (1994) AMoRe: an automated package for molecular replacement. Acta Crystallog. A50, 157-163.

[0283] Nolte, R. T., Wisely G. B., Westin B., Cobbs J. E., Lambert M. H., Kurokawa R./, Rosenfeld M. G., Willson T., Glass C. K., and Millburn M. V. (1998) Ligand binding and co-activator assembly of the peroxisome proliferator-activated receptor-γ.

[0284] Otwinowski, Z., and Minor, W. (1997) Processing of X-ray diffraction data collected in oscillation mode. Methods Enzymol. 276, 307-326.

[0285] Perrakis, A., Morris, R., and Lamzin V. S. (1999) Automated protein model building combined with iterative structure refinement. Nature Struct. Biol. 6, 458-463.

[0286] Renaud, J-P, Rochel N., Ruff M., Vivat V., Chambon P., Gronemeyer H., and Moras D. (1995) Crystal structure of the RAR-γ ligand-binding domain bound to all-trans retinoic acid. Nature, 378, 681-689.

[0287] Rochel N., Wurtz J. M., Mitschler A., Klaholz B, and D. Moras. (2000) The crystal structure of the nuclear receptor for vitamin D bound to its natural ligand. Mol. Cell 5, 173-179.

[0288] Sirlin, J. L. (1956) Vacillans, a neurological mutant in the house mouse linked with brown. J. Genet., 54, 42-48.

Polypeptides derived from retinoic acid-related orphan receptor(ror) and their applications

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