Crystals of LuxP and complexes thereof

Information

  • Patent Application
  • 20030175930
  • Publication Number
    20030175930
  • Date Filed
    August 22, 2002
    22 years ago
  • Date Published
    September 18, 2003
    21 years ago
Abstract
A crystal comprising LuxP is obtained, and a binding site for autoinducer-2 (AI-2) identified. The X-ray crystallographic data for LuxP and a LuxP-AI-2 complex is determined and used in a drug discovery method. Pharmaceutical compositions comprising ligands identified by such drug discovery methods are used to treat bacterial infections.
Description


BACKGROUND OF THE INVENTION

[0004] 1. Field of the Invention


[0005] This invention relates to the LuxP protein, and more particularly to a crystalline form of the LuxP protein having sufficient crystal quality to allow crystallographic data to be obtained, as well as to methods of structure-based drug design based on the crystallographic data.


[0006] 2. Description of the Related Art


[0007] Cell-cell communication in bacteria occurs through the exchange of extracellular signaling compounds called autoinducers. This process, termed quorum sensing, allows bacterial populations to coordinate gene expression. Community cooperation likely enhances the effectiveness of processes including bioluminescence, virulence factor expression, antibiotic production, and biofilm development. Unlike other autoinducers, which are specific to particular species of bacteria, a recently discovered autoinducer (AI-2) is produced by a large number of bacterial species. AI-2 has been proposed to serve as a universal signal for inter-species communication.


[0008] AI-2 was originally identified in the bioluminescent marine bacterium Vibrio harveyi as one of two autoinducers that regulate light production in response to cell density. The synthase required for AI-2 production, LuxS, is widely conserved among gram-negative and -positive bacteria. Bacteria produce AI-2 from S-adenosylmethionine in several enzymatic steps, as shown in FIG. 1. Consumption of S-adenosylmethionine as a methyl donor produces S-adenosylhomocysteine, which undergoes hydrolysis catalyzed by the nucleosidase Pfs to yield adenine and S-ribosylhomocysteine. Subsequently LuxS catalyzes cleavage of S-ribosylhomocysteine to homocysteine and 4,5-dihydroxy-2,3-pentanedione, which can then cyclize either by itself or in an enzyme-mediated process.


[0009] Detection of AI-2 by V. harveyi involves two proteins, LuxP and LuxQ. LuxP belongs to a large family of periplasmic binding proteins whose members bind diverse ligands, while LuxQ is a two-component hybrid sensor kinase embedded in the bacterial inner membrane. It is believed that LuxP is the primary AI-2 receptor, see X. Chen, S. Schauder, N. Potier, A. Van Dorsselaer, I. Pelczer, B. Bassler, and F. Hughson, “Structural Identification of a Bacterial Quorum-Sensing Signal Containing Boron,” Nature, Vol. 415, pp. 545-549 (2002). In quorum sensing, the periplasmic LuxP-AI-2 complex likely interacts with LuxQ to transduce the autoinducer signal. However, heretofore LuxP has not been isolated in crystalline form suitable for structural determination by X-ray crystallography, and thus neither the crystal structure of LuxP nor the LuxP binding site for AI-2 were known prior to the instant invention.



SUMMARY OF THE INVENTION

[0010] A preferred embodiment provides a crystal comprising LuxP. The crystal may comprise a LuxP-ligand complex. Preferably, the ligand comprises boron and/or a furan moiety. AI-2 is an example of a preferred ligand.


[0011] Another preferred embodiment provides a method of using the crystal to identify whether a ligand binds to LuxP, comprising: obtaining the atomic coordinates in the crystal of at least a selected portion of LuxP; using the atomic coordinates to model the selected portion; identifying a potential ligand; and docking the potential ligand to the selected portion of LuxP. Preferably, the selected portion comprises an amino acid residue selected from the group consisting of Trp 82, Gln 77, Ser 79, Asp 267, Thr 266, Trp 289, Arg 310, Arg 215, and Asn 159 according to Table 1. Another preferred embodiment provides ligands identified by this method. A pharmaceutical composition comprising such a ligand is another preferred embodiment, and methods of treating bacterial infections by administering such pharmaceutical compositions to humans are another preferred embodiment.


[0012] These and other embodiments are described in greater detail below.







BRIEF DESCRIPTION OF THE DRAWINGS

[0013] Various aspects of the invention will be readily apparent from the following description and from the appended drawings, which are meant to illustrate and not to limit the invention, and wherein:


[0014]
FIG. 1 illustrates several steps in the pathway of the production of AI-2 from S-adenosylmethionine.


[0015]
FIG. 2 illustrates the structure of a LuxP-AI-2 complex.


[0016]
FIG. 3 shows the structure of LuxP and AI-2 at a binding site.


[0017]
FIG. 4 illustrates a route for the conversion of 4,5-dihydroxy-2,3-pentanedione to AI-2.







DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS

[0018] A preferred embodiment provides a crystal comprising LuxP (SEQ ID NO: 1). In this context, those skilled in the art will understand that the term “crystal” refers to an ordered arrangement of atoms, the crystal having an overall size and quality sufficient for the elucidation of the atomic arrangement by X-ray crystallography. Preferably, the crystal diffracts X-rays to a resolution of greater than about 5.0 Angstroms (Å), more preferably greater than about 2.8 Å, even more preferably greater than about 1.5 Å. Those skilled in the art will understand that a resolution “greater than” a particular value means a resolution that numerically exceeds the recited value. For example, in the language of X-ray crystallography, a resolution of 2.8 Å is greater than a resolution of 5.0 Å. Crystals comprising LuxP are preferably prepared by the methods described in the Examples below. The atomic coordinates for LuxP are preferably determined by X-ray crystallography of a crystal comprising LuxP, preferably by the methods described in the Examples below. A set of atomic coordinates obtained by these methods for a crystal comprising LuxP appears in Table 1.


[0019] A preferred crystal comprises LuxP and a ligand. Preferably, the ligand comprises a furan moiety and/or a boron atom. In this context, those skilled in the art will understand that the term “ligand” refers to a molecule or ion that binds to LuxP. Preferably, binding between the ligand and LuxP occurs at a LuxP binding site. In this context, those skilled in the art will understand that the term “binding site” refers to a region of LuxP that favorably associates with a ligand, thus producing a LuxP-ligand complex in which the ligand binds relatively tightly to LuxP. Such strong binding may be produced, for example, when the shapes of the binding site and ligand are mutually compatible (e.g., “lock and key”), and/or when at least some of the ligand atoms are attracted to at least some of the LuxP atoms in the vicinity of the binding site by intermolecular forces, e.g., dipole-dipole interactions, Van der Waals attractions, hydrogen-bonding, etc.


[0020] Binding sites have significant utility in fields such as drug discovery. The association of natural ligands with the binding sites of their corresponding proteins, enzymes or receptors is the basis of many biological mechanisms of action. Similarly, many drugs exert their biological effects through association with the binding sites of proteins, enzymes, and receptors. Such associations may occur with all or any parts of the binding site. An understanding of such associations enables the design of drugs having more favorable associations with their target proteins, enzymes or receptors, and thus, improved biological effects. Therefore, this information is valuable in designing potential inhibitors of the binding sites of biologically important targets.


[0021] A preferred crystal comprises LuxP and AI-2, where the latter is an autoinducer that the bioluminescent marine bacterium Vibrio harveyi uses to regulate light production in response to cell density. It is believed that AI-2 has the following structure (I):
1


[0022]
FIG. 2 shows a LuxP complex in which the compound represented by structure (I) (herein referred to as AI-2) occupies a LuxP binding site. FIG. 3 shows this binding site in greater detail. It is apparent from FIG. 3 that numerous polar interactions stabilize the two fused five-membered rings within the LuxP binding site. The positively charged side chains of Arg 215 and Arg 310 hydrogen-bond with three of the four borate oxygen atoms and likely stabilize the negative charge on the borate. As shown in FIG. 3, this binding site comprises at least one of the amino acid residues selected from the group consisting of Trp 82, Gln 77, Ser 79, Asp 267, Thr 266, Trp 289, Arg 310, Arg 215, and Asn 159, according to Table 1.


[0023] The LuxP X-ray crystallographic data shown in Table 1 may be used to identify whether a ligand binds to LuxP, and thus may be used for a variety of purposes, such as drug discovery. A preferred method comprises obtaining the atomic coordinates in the crystal of at least a selected portion of LuxP. Preferably, the selected portion comprises a binding site. More preferably, the selected portion comprises an amino acid residue selected from the group consisting of Trp 82, Gln 77, Ser 79, Asp 267, Thr 266, Trp 289, Arg 310, Arg 215, and Asn 159 according to Table 1. The atomic coordinates are preferably used to model the selected portion. Such modeling is preferably accomplished by storing crystallographic information about the selected portion on a computer and then using the computer to translate the atomic coordinates into the three-dimensional structure of the selected portion of LuxP. Computers and software suitable for carrying out these functions are commercially available. Preferred computer packages include Sybyl version 6.8 from Tripos, Inc. and MacroModel version 8.0 from Schrodinger Software. A potential ligand is then identified, and the likelihood of binding between the ligand and LuxP is determining by docking the potential ligand to the selected portion of LuxP. Such docking preferably involves computationally evaluating the ligand for its ability to bind with LuxP, preferably using the commercially available computational packages described above. Ligands that bind with LuxP are potential drug candidates. The LuxP structure encoded by the crystallographic data may be displayed in a graphical three-dimensional representation on a computer screen. This allows visual inspection of the structure, as well as visual inspection of the structure's association with the ligand. Preferably, a computer is used for the identifying of the potential ligand or the docking of the potential ligand to the binding site, or both.


[0024] The identification of ligands having the potential to bind to LuxP is preferably carried out by considering at least two factors. First, preferred ligands can bind to at least a portion of a LuxP binding site. Non-covalent molecular interactions important in this association include hydrogen bonding, van der Waals interactions, hydrophobic interactions and electrostatic interactions. Second, preferred ligands can assume a conformation that allows them to associate with the LuxP binding site directly. Although certain portions of the ligand may not directly participate in these associations, those portions of the ligand may still influence the overall conformation of the ligand. This, in turn, may have a significant impact on potency. Such conformational requirements include the overall three-dimensional structure and orientation of the ligand in relation to all or a portion of the binding site, and/or the spacing between functional groups of a ligand comprising several functional groups that directly interact with a LuxP binding site. Thus, a ligand identified by the method described above is a preferred embodiment.


[0025] After docking (preferably by the computational methods described above) indicates that a particular ligand has the potential to bind to LuxP, the interaction of the indicated ligand is preferably studied by obtaining a sample of the potential ligand and exposing a prokaryotic cell to the sample. Such exposure may be for various reasons, e.g., toxicity testing. Preferably, contacting is carried out with a group of quorum-sensing prokaryotic cells, e.g., bacteria, to determine whether and to what extent the ligand affects quorum sensing.


[0026] The ligands identified as having the potential to bind to LuxP (“binding ligands”) are preferably administered to subjects in the form of pharmaceutical compositions comprising the binding ligand. The compound represented by structure (I) is an example of a binding ligand. A preferred mode of administration of the binding ligand is oral. Oral compositions preferably include an inert diluent and/or an edible carrier. The binding ligand can be enclosed in gelatin capsules or compressed into tablets. For the purpose of oral therapeutic administration, the binding ligand can be incorporated with excipients and used in the form of tablets, troches, or capsules. Pharmaceutically compatible binding agents and/or adjuvant materials can be included as part of the composition. The tablets, pills, capsules, troches and the like can contain any of the following ingredients, or compounds of a similar nature: a binder such as microcrystalline cellulose, gum tragacanth or gelatin; an excipient such as starch or lactose, a disintegrating agent such as alginic acid, Primogel, or corn starch; a lubricant such as magnesium stearate or Sterotes; a glidant such as colloidal silicon dioxide; a sweetening agent such as sucrose or saccharin; and/or a flavoring agent such as peppermint, methyl salicylate, or orange flavoring. When the dosage unit form is a capsule, it can contain, in addition to material of the above type, a liquid carrier such as a fatty oil. In addition, dosage unit forms can contain various other materials which modify the physical form of the dosage unit, for example, coatings of sugar, shellac, or other enteric agents. The ligand can be administered as a component of an elixir, suspension, syrup, wafer, chewing gum or the like. A syrup may contain, in addition to the ligand, sucrose as a sweetening agent and preservatives, dyes and colorings and flavors.


[0027] The binding ligand can also be mixed with other active materials that do not impair the desired action, or with materials that supplement the desired action, such as antibiotics. Preferred antibiotics for this purpose include aminoglycosides such as tobramycin, glycopeptides such as vancomycin, beta lactams such as amoxicillin, quinolones such as ciprofloxicin, macrolides such as azithromycin, tetracyclines, sulfonamides, trimethoprim-sulfamethoxazole, or chloramphenicol. Solutions or suspensions used for parenteral, intradermal, subcutaneous, or topical application can include the following components: a sterile diluent such as water for injection, saline solution, fixed oils, polyethylene glycols, glycerine, propylene glycol or other synthetic solvents; antibacterial agents such as benzyl alcohol or methyl parabens; chelating agents such as ethylenediaminetetraacetic acid (EDTA); buffers such as acetates, citrates or phosphates and agents for the adjustment of tonicity such as sodium chloride or dextrose. The parental preparation can be enclosed in ampoules, disposable syringes or multiple dose vials made of glass or plastic. If administered intravenously, preferred carriers are physiological saline or phosphate buffered saline (PBS).


[0028] In a preferred embodiment, the binding ligand is prepared with carriers that protect the ligand against rapid elimination from the body, such as a controlled release formulation, including implants and microencapsulated delivery systems. Biodegradable, biocompatible polymers can be used, such as ethylene vinyl acetate, polyanhydrides, polyglycolic acid, collagen, polyorthoesters, and polylactic acid. Methods for the preparation of such formulations are known to those skilled in the art.


[0029] Pharmaceutical compositions are preferably administered to subjects, preferably humans, in an amount that is therapeutically effective to treat a bacterial infection. Therapeutically effective amounts can be determined by those skilled in the art by such methods as clinical trials. Dosage may be adjusted in individual cases as required to achieve the desired degree of target bacterial regulation. Sustained release dosages and infusions are specifically contemplated. Pharmaceutical compositions can be administered by any appropriate route for systemic, local or topical delivery, for example, orally, parenterally, intravenously, intradermally, subcutaneously, buccally, intranasally, by inhalation, vaginally, rectally or topically, in liquid or solid form. Methods of administering the compounds described herein may be by specific dose or by controlled release vehicles.


[0030] The pharmaceutical composition may be administered at once, or may be divided into a number of smaller doses to be administered at varying intervals of time. It is to be further understood that for any particular subject, specific dosage regimens should be adjusted over time according to the individual need and the professional judgment of the person administering or supervising the administration of the binding ligand, and that the concentration ranges set forth herein are exemplary only and are not intended to limit the scope or practice of the claimed methods.


[0031] The instant invention is not bound by any theory of operation. The following discussion is provided for the benefit of those skilled in the art, and does not limit the scope of the claims.


[0032]
FIG. 4 illustrates a chemically straightforward route connecting 4,5-dihydroxy-2,3-pentanedione, the product of the LuxS-catalyzed reaction, to AI-2. The cyclic form of 4,5-dihydroxy-2,3-pentanedione (“pro-AI-2”), can react with borate to form a cyclic borate diester. Boric acid is widely available in the biosphere; for example, the average boric acid concentration in seawater is approximately 0.4 mM. Borate, with a pKa of 9.2, is present largely as undissociated boric acid at neutral pH. Furthermore, furanosyl borate diesters similar in structure to AI-2 are relatively stable. Surprisingly, furanoid rings expected to form stable borate addition products are rare in nature with only two, ribose and apiose, known to have this configuration in their physiological derivatives. In addition to AI-2, other borate adducts may be produced from cyclic derivatives of 4,5-dihydroxy-2,3-pentanedione.


[0033] Boric acid has a dramatic effect on AI-2 signaling in V. harveyi, as shown through use of a LuxP+, LuxS+ reporter strain that produces its own AI-2. Endogenously produced AI-2 stimulates light production, but only after a delay during which the AI-2 concentration builds to a threshold level. During this delay period, the addition of the activity produced by the in vitro reaction of S-adenosylhomocysteine with Pfs and LuxS induces light production. It has been found that addition of 1 mM boric acid also results in substantial induction. Boric acid concentrations as low as 10 μM cause significant (10-fold) induction. It has also been found that boric acid has no effect on a LuxS strain that cannot synthesize 4,5-dihydroxy-2,3-pentanedione, nor on a LuxP strain that lacks the AI-2 sensor. Both of the latter strains show wild-type responses to the other V. harveyi autoinducer (AI-1) under these experimental conditions. Therefore, the induction of bioluminescence by boric acid is specific for the AI-2 detection system. The strong induction by boric acid in the bioassay is consistent with the proposed chemical structure for AI-2 shown in formula (1).


[0034] The structure shown in formula (I) is a novel furanosyl borate diester. By contrast, previously characterized autoinducers are acyl homoserine lactones, modified oligopeptides or quinolones. One of the most unexpected features of the proposed AI-2 structure is the presence of a boron atom. Boron has previously been found in a small number of polyketide antibiotics. It is also known to be essential for vascular plants and several other organisms including cyanobacteria; however, in no case is its functional role well understood. The results discussed herein provide evidence for a biochemically defined function for boron in bacterial quorum sensing.


[0035] Whereas acyl homoserine lactone and oligopeptide autoinducers are used for communication within a bacterial species, AI-2 is proposed to be a universal signal that facilitates inter-species communication. LuxS enzymes from a variety of bacteria produce AI-2 activity, presumably through the generation of a common intermediate, pro-AI-2. It is apparent that LuxP, the AI-2 sensor in V. harveyi, binds a borate diester of pro-AI-2. Since the biochemical machinery for synthesizing pro-AI-2 is broadly conserved, and borate is widely available, it is believed that AI-2 is produced and detected by diverse bacterial species.



EXAMPLES

[0036] LuxP (residues 24-365) from Vibrio harveyi was cloned into the pGEX-4T expression vector (Amersham Pharmacia) with an engineered thrombin cleavage site in between glutathione-S-transferase (GST) and the N-terminus of LuxP. The vector was transformed into E. coli strain BL21 for overexpression of GST-LuxP fusion protein upon induction with IPTG. After cell lysis, the GST-LuxP fusion protein was purified through use of a glutathione-agarose (Amersham Pharmacia) column. After elution, the fusion protein was digested with thrombin overnight on ice and further purified using an 8-ml MonoQ column (Amersham Pharmacia). The eluent was salt-adjusted and then concentrated through use of a pressure cell (Amicon) to yield a stock solution of 8 mg/mL LuxP in 0.05 M Tris-HCl, 0.15 M NaCl, pH 8.0.


[0037] The hanging drop vapor diffusion method was used for the crystallization. Crystals were grown by equilibrating a mixture of 1.0 μL of LuxP AI-2 solution and 1 μL of 0.1 M Tris-HCl, 16% PEG 4000, 18% glycerol (v/v), pH 8.5 at room temperature, against the same buffer/precipitant solution in the reservoir. The crystals are in space group P21, with cell parameters of a=42.3 , b=77.5, c=52.0 Å and β=96.4°. X-ray diffraction data on the native protein were collected at beamline X12C of the National Synchrotron Light Source at the Brookhaven National Laboratories through use of a Brandeis CCD detector at 100 K. Data on heavy atom derivatives were collected through use of R-AXIS detectors at 100K. Diffraction data were all processed with the HKL program suite, see Otwinowski, Z. & Minor, W., Methods Enzymol., vol. 276, pp. 965-969 (1996). Heavy atom sites were located through use of the program Solve, see Terwilliger, T. C. & Berendzen, J., Acta Crystllogr. D, vol. 55, pp. 849-861 (1999). Multiple isomorphous phasing was done through use of MLPHARE and DM from the CCP4 suite. Model building and refinement were done through use of O, see Jones, T. A. et al., Acta Crystallogr. A, vol. 47, pp. 110-119 (1991), and CNS, see Brunger, A. T., et al. Acta Crystallogr. D, vol. 54, pp. 905-921 (1998), respectively.


[0038] The X-ray crystal structure of recombinant V. harveyi LuxP, overproduced in the LuxS+ E. coli strain BL21, was determined by multiple isomorphous replacement at 2.8 Å resolution and refined to 1.5 Å resolution, see Table 1. The assignment of atom type at each position was dictated by both the valence and the local chemical environment within the protein. Thus, tetrahedrally substituted atoms were deemed to be carbon atoms, whereas atoms within hydrogen-bonding distance of at least one (but generally two or three) polar protein atoms or buried water molecules were deemed to be oxygen atoms. Weak bond length and bond angle restraints were applied to the ligand during subsequent refinement. The resulting structural model for the LuxP-AI-2 complex has an Rcryst and Rfree of 0.21 and 0.24, respectively, and exhibits excellent geometry. No orientational or chemical heterogeneity of the buried ligand is evident in the crystallographic electron density.


[0039] Nuclear magnetic resonance (NMR) spectroscopy was used to confirm that the ligand contains boron. The 11B NMR spectrum of the LuxP-AI-2 complex shows a peak signifying the presence of boron. The chemical shift for this peak (6.2 ppm) is within the range (3.9-6.2 ppm) observed for borate esters of carbohydrate 1,2-diols. For comparison, borate esters of 1,3-diols and boric acid display chemical shifts of 0.3-0.9 and 18.8 ppm, respectively. The 11B NMR peak disappeared after ultrafiltration to remove protein. Furthermore, it was not observed in apo-LuxP overproduced in LuxS BL21 E. coli.


[0040] The mass of the LuxP-AI-2 complex was determined through use of electrospray ionization mass spectrometry (ESI-MS). Under optimized conditions, peaks were observed for both LuxP and LuxP-AI-2 at molecular weights that differ by 194.2±3.0 Da. This mass increment agrees closely with the molecular weight of the AI-2 structure shown in formula (1) (192.9 Da).


[0041] It will be appreciated by those skilled in the art that various omissions, additions and modifications may be made to the processes described above without departing from the scope of the invention, and all such modifications and changes are intended to fall within the scope of the invention, as defined by the appended claims.
1TABLE 1Atomic structural coordinates for LuxPATOMTYPERESIDNOXYZOCCATOM 1NGLYA271.162−8.032.941129.45NATOM 2CAGLYA270.475−7.1763.95128.38CATOM 3CGLYA270.472−7.7885.338120.4CATOM 4OGLYA270.338−7.0816.339123.18OATOM 5NTYRA280.618−9.1075.4121.8NATOM 6CATYRA280.628−9.8076.679120.8CATOM 7CTYRA281.858−10.6726.881121.68CATOM 8OTYRA282.453−11.1725.923123.26OATOM 9CBTYRA28−0.582−10.7396.815121.36CATOM 10CGTYRA28−1.935−10.0896.71115.4CATOM 11CD1TYRA28−2.556−9.9265.478120.88CATOM 12CD2TYRA28−2.615−9.6767.853118.36CATOM 13CE1TYRA28−3.828−9.3735.383120.92CATOM 14CE2TYRA28−3.882−9.1247.769115.1CATOM 15CZTYRA28−4.484−8.9766.536121.78CATOM 16OHTYRA28−5.742−8.4326.452125.64OATOM 17NTRPA292.219−10.8558.145120.63NATOM 18CATRPA293.327−11.728.516120.65CATOM 19CTRPA292.747−13.1218.628126.86CATOM 20OTRPA291.628−13.2919.11123.58OATOM 21CBTRPA293.878−11.3779.897118.51CATOM 22CGTRPA294.745−10.1779.976120.78CATOM 23CD1TRPA294.353−8.89610.232123.92CATOM 24CD2TRPA296.168−10.1429.827125.35CATOM 25NE1TRPA295.446−8.06410.257127.01NATOM 26CE2TRPA296.573−8.80310.01128.52CATOM 27CE3TRPA297.14−11.1159.558129.6CATOM 28CZ2TRPA297.913−8.4089.933130.92CATOM 29CZ3TRPA298.475−10.7229.48127.56CATOM 30CH2TRPA298.845−9.3789.668129.9CATOM 31NGLYA303.495−14.1218.184122.93NATOM 32CAGLYA303.017−15.4798.342119.85CATOM 33CGLYA303.167−15.7369.828117.64CATOM 34OGLYA303.95−15.05710.494119.11OATOM 35NTYRA312.424−16.69510.37118.53NATOM 36CATYRA312.522−16.9911.796114.51CATOM 37CTYRA313.933−17.43712.19119.56CATOM 38OTYRA314.554−16.84913.079118.61OATOM 39CBTYRA311.501−18.0712.169117.5CATOM 40CGTYRA311.495−18.45113.632115.52CATOM 41CD1TYRA311.952−19.714.044118.39CATOM 42CD2TYRA311.034−17.56614.606114.9CATOM 43CE1TYRA311.948−20.06315.384114.27CATOM 44CE2TYRA311.027−17.91615.957114.18CATOM 45CZTYRA311.484−19.17116.338116.72CATOM 46OHTYRA311.458−19.54117.665116.26OATOM 47NGLNA324.437−18.47911.535121.01NATOM 48CAGLNA325.779−18.9611.833123.08CATOM 49CGLNA326.815−17.94311.372120.05CATOM 50OGLNA327.864−17.80211.993120.08OATOM 51CBGLNA326.036−20.30511.15117.13CATOM 52CGGLNA325.224−21.46511.728122.16CATOM 53CDGLNA325.519−21.72213.199122.41CATOM 54OE1GLNA326.646−21.53213.657128.21OATOM 55NE2GLNA324.512−22.17613.94123.5NATOM 56NGLUA336.52−17.24210.279119.06NATOM 57CAGLUA337.435−16.2299.758117.66CATOM 58CGLUA337.67−15.15210.811122.74CATOM 59OGLUA338.793−14.68611.003122.54OATOM 60CBGLUA336.861−15.598.492118.97CATOM 61CGGLUA337.665−14.3937.999122.99CATOM 62CDGLUA337.062−13.7476.769133.46CATOM 63OE1GLUA335.824−13.8146.603126.18OATOM 64OE2GLUA337.825−13.1565.974138.06OATOM 65NPHEA346.597−14.75611.485120.51NATOM 66CAPHEA346.663−13.7412.53115.44CATOM 67CPHEA347.476−14.25113.713117.03CATOM 68OPHEA348.348−13.55314.23119.46OATOM 69CBPHEA345.243−13.39112.996115.15CATOM 70CGPHEA345.19−12.36714.104115.59CATOM 71CD1PHEA345.246−11.00513.816117.67CATOM 72CD2PHEA345.07−12.76615.434117.88CATOM 73CE1PHEA345.178−10.05514.84116.21CATOM 74CE2PHEA345.003−11.82316.468116.44CATOM 75CZPHEA345.056−10.46216.166114.7CATOM 76NLEUA357.185−15.47614.14117.21NATOM 77CALEUA357.875−16.07115.276117.53CATOM 78CLEUA359.361−16.32715.003118.43CATOM 79OLEUA3510.171−16.32115.93123.36OATOM 80CBLEUA357.164−17.36315.695118.99CATOM 81CGLEUA355.727−17.15816.205116.42CATOM 82CD1LEUA355.121−18.49916.617117.82CATOM 83CD2LEUA355.733−16.20217.386117.51CATOM 84NASPA369.722−16.55113.742119.95NATOM 85CAASPA3611.127−16.77313.407123.07CATOM 86CASPA3611.85−15.43513.306126.54CATOM 87OASPA3613.038−15.32813.624124.96OATOM 88CBASPA3611.272−17.53512.084121.89CATOM 89CGASPA3610.973−19.01512.226122.8CATOM 90OD1ASPA3611.27−19.58113.298131.5OATOM 91OD2ASPA3610.453−19.61611.262141.76OATOM 92NGLUA3711.127−14.41112.867124.64NATOM 93CAGLUA3711.706−13.08112.729123.71CATOM 94CGLUA3712.01−12.47614.097124.63CATOM 95OGLUA3713.006−11.76614.267124.74OATOM 96CBGLUA3710.746−12.1711.964128.6CATOM 97CGGLUA3711.372−10.8711.499139.23CATOM 98CDGLUA3712.632−11.10310.693148.96CATOM 99OE1GLUA3713.701−11.3111.306154.15OATOM 100OE2GLUA3712.548−11.0959.446158.87OATOM 101NPHEA3811.148−12.76415.068125.26NATOM 102CAPHEA3811.302−12.25216.425122.67CATOM 103CPHEA3811.382−13.41117.415122.23CATOM 104OPHEA3810.374−13.83117.986120.26OATOM 105CBPHEA3810.119−11.33816.777120.13CATOM 106CGPHEA389.855−10.26715.755120.74CATOM 107CD1PHEA388.928−10.46714.737128.11CATOM 108CD2PHEA3810.552−9.06315.799126.96CATOM 109CE1PHEA388.697−9.4813.776129.58CATOM 110CE2PHEA3810.329−8.0714.843127.85CATOM 111CZPHEA389.401−8.27913.832129.82CATOM 112NPROA3912.594−13.94417.641122.82NATOM 113CAPROA3912.798−15.06418.564119.42CATOM 114CPROA3912.198−14.89319.954117.32CATOM 115OPROA3911.77−15.87120.565122.6OATOM 116CBPROA3914.324−15.21818.595123.31CATOM 117CGPROA3914.817−13.8518.25132.23CATOM 118CDPROA3913.886−13.44517.14129.65CATOM 119NGLUA4012.172−13.66320.461121.53NATOM 120CAGLUA4011.603−13.43321.781122.77CATOM 121CGLUA4010.094−13.63721.734124.36CATOM 122OGLUA409.479−14.01322.733119.58OATOM 123CBGLUA4011.917−12.02222.282127.51CATOM 124CGGLUA4011.293−11.73323.641135.5CATOM 125CDGLUA4011.69−12.75524.699144.86CATOM 126OE1GLUA4010.993−12.84625.734144.44OATOM 127OE2GLUA4012.703−13.46324.503144.74OATOM 128NGLNA419.5−13.38520.572120.19NATOM 129CAGLNA418.065−13.57620.418118.36CATOM 130CGLNA417.779−15.07320.428118.21CATOM 131OGLNA416.774−15.51120.984118.36OATOM 132CBGLNA417.569−12.92919.123122.56CATOM 133CGGLNA417.471−11.40819.195119.8CATOM 134CDGLNA416.596−10.9420.347124.82CATOM 135OE1GLNA415.498−11.46420.56123.3OATOM 136NE2GLNA417.069−9.94521.088128.69NATOM 137NARGA428.665−15.86919.834120.57NATOM 138CAARGA428.446−17.30619.849122.83CATOM 139CARGA428.526−17.81221.288121.57CATOM 140OARGA427.783−18.7121.672121.95OATOM 141CDARGA429.464−18.0518.975120.98CATOM 142CGARGA429.14−19.54218.856127.08CATOM 143CDARGA4210.126−20.28917.975118.51CATOM 144NEARGA429.989−19.97716.556124.54NATOM 145CZARGA428.986−20.38515.784120.73CATOM 146NH1ARGA428.01−21.12716.29125.96NATOM 147NH2ARGA428.975−20.06414.497123.46NATOM 148NASNA439.429−17.24422.089122.12NATOM 149CAASNA439.541−17.66923.481120.58CATOM 150CASNA438.271−17.32124.246120.85CATOM 151OASNA437.783−18.11925.044119.6OATOM 152CDASNA4310.745−17.01124.166122.21CATOM 153CGASNA4312.067−17.59123.705132.88CATOM 154OD1ASNA4312.22−18.80823.604136OATOM 155ND2ASNA4313.036−16.72323.436136.08NATOM 156NLEUA447.733−16.1323.994117.99NATOM 157CALEUA446.513−15.70124.67120.19CATOM 158CLEUA445.317−16.54924.248115.33CATOM 159OLEUA444.504−16.94525.085117.89OATOM 160CBLEUA446.238−14.2224.388119.56CATOM 161CGLEUA447.194−13.23825.072122.89CATOM 162CD1LEUA446.926−11.82324.588118.96CATOM 163CD2LEUA447.014−13.32926.578124.59CATOM 164NTHRA455.22−16.83922.955117.94NATOM 165CATHRA454.119−17.65222.452116.32CATOM 166CTHRA454.214−19.06623.02118.02CATOM 167OTHRA453.209−19.64723.431118.28OATOM 168CBTHRA454.126−17.70620.906117.76CATOM 169OG1THRA453.87−16.39420.383117.62OATOM 170CG2THRA453.052−18.66320.395114.35CATOM 171NASNA465.419−19.62423.065117.53NATOM 172CAASNA465.564−20.96623.61115.85CATOM 173CASNA465.168−20.96925.081116.74CATOM 174OASNA464.554−21.91625.566120.68OATOM 175CBASNA467.005−21.47723.474119.44CATOM 176CGASNA467.389−21.77622.04129.9CATOM 177OD1ASNA466.531−22.05121.201129.41OATOM 178ND2ASNA468.69−21.74521.753125.14NATOM 179NALAA475.524−19.90525.793120.15NATOM 180CAALAA475.197−19.80527.211117.95CATOM 181CALAA473.688−19.74927.443124.56CATOM 182OALAA473.178−20.3128.413121.65OATOM 183CBALAA475.863−18.57227.819123.29CATOM 184NLEUA482.974−19.06226.56118.11NATOM 185CALEUA481.527−18.96226.693120.32CATOM 186CLEUA480.929−20.33326.391116.61CATOM 187OLEUA480.022−20.78427.083119.1OATOM 188CBLEUA480.971−17.92225.717120.63CATOM 189CGLEUA48−0.283−17.13626.116128.38CATOM 190CD1LEUA48−0.901−16.54824.855118.34CATOM 191CD2LEUA48−1.281−18.01926.836135.91CATOM 192NSERA491.445−20.9925.356117.41NATOM 193CASERA490.961−22.31524.981116.28CATOM 194CSERA491.067−23.2726.165118.03CATOM 195OSERA490.153−24.05426.427120.04OATOM 196CBSERA491.767−22.86323.803123.74CATOM 197OGSERA491.606−22.04922.655127.34OATOM 198NGLUA502.184−23.20226.882121.55NATOM 199CAGLUA502.382−24.06628.036122.38CATOM 200CGLUA501.402−23.70629.148118.52CATOM 201OGLUA500.862−24.58929.813121.1OATOM 202CBGLUA503.823−23.95428.537124.06CATOM 203CGGLUA504.848−24.3327.479135.54CATOM 204CDGLUA506.275−24.27327.988147.94CATOM 205OE1GLUA507.201−24.52427.186147.59OATOM 206OE2GLUA506.471−23.9829.187150.94OATOM 207NALAA511.157−22.41229.338121.99NATOM 208CAALAA510.228−21.96430.371119.46CATOM 209CALAA51−1.201−22.42530.054121.37CATOM 210OALAA51−1.971−22.76530.955120.17OATOM 211CBALAA510.276−20.43930.492121.55CATOM 212NVALA52−1.552−22.43128.773119.89NATOM 213CAVALA52−2.884−22.85628.345120.49CATOM 214CVALA52−3.148−24.32828.683121.19CATOM 215OVALA52−4.239−24.68329.129121.63OATOM 216CBVALA52−3.068−22.63826.819118.88CATOM 217CG1VALA52−4.31−23.37226.321119.99CATOM 218CG2VALA52−3.176−21.14726.524121.62CATOM 219NARGA53−2.143−25.17528.48121.55NATOM 220CAARGA53−2.269−26.60728.746120.49CATOM 221CARGA53−2.106−26.96330.223127.11CATOM 222OARGA53−2.699−27.9330.703127.25OATOM 223CBARGA53−1.243−27.37527.905128.7CATOM 224CGARGA53−1.497−27.26126.405134.9CATOM 225CDARGA53−2.716−28.07625.996142.32CATOM 226NEARGA53−2.353−29.45125.659146.73NATOM 227CZARGA53−3.15−30.50225.825145.26CATOM 228NH1ARGA53−4.365−30.34626.334155.16NATOM 229NH2ARGA53−2.733−31.7125.471140.55NATOM 230NALAA54−1.311−26.17830.941122.82NATOM 231CAALAA54−1.083−26.42832.361128.2CATOM 232CALAA54−2.295−26.02333.197126.86CATOM 233OALAA54−3.16−25.27832.733124.01OATOM 234CBALAA540.152−25.66532.829128.64CATOM 235NGLNA55−2.353−26.52334.429129.9NATOM 236CAGLNA55−3.451−26.20935.34122.47CATOM 237CGLNA55−3.459−24.71535.67128.26CATOM 238OGLNA55−2.408−24.0735.696125.21OATOM 239CBGLNA55−3.317−27.02136.635129.59CATOM 240CGGLNA55−3.557−28.51536.471130.94CATOM 241CDGLNA55−4.968−28.82536.004135.33CATOM 242OE1GLNA55−5.949−28.41936.632137.32OATOM 243NE2GLNA55−5.078−29.54734.897140.37NATOM 244NPROA56−4.651−24.14835.926124.7NATOM 245CAPROA56−4.86−22.73636.26128.07CATOM 246CPROA56−4.071−22.25137.463137.18CATOM 247OPROA56−4.19−22.80838.557135.4OATOM 248CBPROA56−6.352−22.6636.552133.2CATOM 249CGPROA56−6.921−23.71235.704127.53CATOM 250CDPROA56−5.944−24.8535.849128.62CATOM 251NVALA57−3.285−21.20237.255132.87NATOM 252CAVALA57−2.508−20.59238.324133.33CATOM 253CVALA57−3.109−19.19538.434127.77CATOM 254OVALA57−2.757−18.29937.67127.52OATOM 255CBVALA57−1.027−20.47437.945131.9CATOM 256CG1VALA57−0.278−19.73439.033133.9CATOM 257CG2VALA57−0.431−21.85137.719131.68CATOM 258NPROA58−4.035−18.99939.383124.3NATOM 259CAPROA58−4.73−17.73239.63129.04CATOM 260CPROA58−3.911−16.44939.745129.03CATOM 261OPROA58−2.74−16.46640.129129.99OATOM 262CBPROA58−5.533−18.02540.898131.96CATOM 263CGPROA58−4.733−19.08941.575134.33CATOM 264CDPROA58−4.378−19.9840.425132.58CATOM 265NLEUA59−4.564−15.33939.41129.62NATOM 266CALEUA59−3.971−14.00439.458131.58CATOM 267CLEUA59−3.206−13.77740.763134.3CATOM 268OLEUA59−3.761−13.92841.854132.11OATOM 269CBLEUA59−5.077−12.95339.318130.88CATOM 270CGLEUA59−4.698−11.46939.279135.51CATOM 271CD1LEUA59−3.841−11.18738.055133.71CATOM 272CD2LEUA59−5.966−10.61939.251129.03CATOM 273NSERA60−1.933−13.41240.643133.96NATOM 274CASERA60−1.087−13.17241.808143.71CATOM 275CSERA60−1.337−11.79242.406150.24CATOM 276OSERA60−1.147−11.58243.605152.86OATOM 277CBSERA600.389−13.29741.426135.46CATOM 278OGSERA600.766−12.29240.5146.53OATOM 279NLYSA61−1.764−10.85341.567151.04NATOM 280CALYSA61−2.03−9.49342.02156.12CATOM 281CLYSA61−3.476−9.07641.782157.02CATOM 282OLYSA61−3.885−8.83640.645157.23OATOM 283CBLYSA61−1.097−8.51241.312155.29CATOM 284CGLYSA610.374−8.76341.58163.32CATOM 285CDLYSA611.233−7.66240.986164.79CATOM 286CELYSA612.698−7.86541.336167.03CATOM 287NZLYSA613.548−6.75540.824166.87NATOM 288NPROA62−4.268−8.97242.86157.89NATOM 289CAPROA62−5.674−8.57942.755157.68CATOM 290CPROA62−5.852−7.13242.297158.77CATOM 291OPROA62−5.2−6.2242.81155.1OATOM 292CBPROA62−6.196−8.80844.17158.57CATOM 293CGPROA62−5.002−8.48745.012156.62CATOM 294CDPROA62−3.889−9.18944.268158.46CATOM 295NTHRA63−6.73−6.93541.319155.42NATOM 296CATHRA63−7.015−5.60440.796159.69CATOM 297CTHRA63−8.085−4.99541.696160.7CATOM 298OTHRA63−9.065−5.65742.032164.21OATOM 299CBTHRA63−7.551−5.67239.353157.25CATOM 300OG1THRA63−8.833−6.31239.348156.26OATOM 301CG2THRA63−6.594−6.46438.469158.42CATOM 302NGLNA64−7.898−3.73842.084160.57NATOM 303CAGLNA64−8.849−3.0742.967160.91CATOM 304CGLNA64−10.167−2.7142.287157.87CATOM 305OGLNA64−11.126−2.30342.944153.57OATOM 306CBGLNA64−8.207−1.81843.567166.1CATOM 307CGGLNA64−6.887−2.09944.272168.35CATOM 308CDGLNA64−6.433−0.94345.136170.28CATOM 309OE1GLNA64−5.61−1.11546.036171.78OATOM 310NE2GLNA64−6.9690.24444.872170.8NATOM 311NARGA65−10.204−2.85940.969152.04NATOM 312CAARGA65−11.402−2.57940.184151.65CATOM 313CARGA65−11.641−3.76839.269144.42CATOM 314OARGA65−10.7−4.28938.675141.65OATOM 315CBARGA65−11.21−1.34339.299155.13CATOM 316CGARGA65−11.698−0.0239.861163.02CATOM 317CDARGA65−11.8520.97738.714166.47CATOM 318NEARGA65−12.1582.33639.154170.01NATOM 319CZARGA65−12.4663.33238.328170.17CATOM 320NH1ARGA65−12.5133.1237.019170.28NATOM 321NH2ARGA65−12.7214.54338.807171.13NATOM 322NPROA66−12.893−4.23539.157143.09NATOM 323CAPROA66−13.056−5.36938.247138.44CATOM 324CPROA66−12.717−4.82936.86132.78CATOM 325OPROA66−13.028−3.67836.554132.07OATOM 326CBPROA66−14.533−5.72238.398143.16CATOM 327CGPROA66−15.164−4.39538.715146.4CATOM 328CDPROA66−14.189−3.80439.709139.37CATOM 329NILEA67−12.057−5.63236.035127.26NATOM 330CAILEA67−11.699−5.16634.705126.5CATOM 331CILEA67−12.919−5.10933.793122.78CATOM 332OILEA67−13.847−5.90833.927127.32OATOM 333CBILEA67−10.611−6.05734.065121.16CATOM 334CG1ILEA67−11.121−7.48733.884119.63CATOM 335CG2ILEA67−9.363−6.0534.944127.03CATOM 336CD1ILEA67−10.134−8.39233.158124.75CATOM 337NLYSA68−12.912−4.14432.88122.91NATOM 338CALYSA68−14.007−3.95131.938120.61CATOM 339CLYSA68−13.619−4.53630.591118.14CATOM 340OLYSA68−12.618−4.13429.994122.59OATOM 341CBLYSA68−14.311−2.46131.781127.65CATOM 342CGLYSA68−14.867−1.80233.034131.62CATOM 343CDLYSA68−14.926−0.28332.891137.7CATOM 344CELYSA68−13.5280.31932.784142.83CATOM 345NZLYSA68−13.551.80832.739147.26NATOM 346NILEA69−14.42−5.48130.118117.67NATOM 347CAILEA69−14.157−6.12928.842117.27CATOM 348CILEA69−15.335−5.93827.898119.96CATOM 349OILEA69−16.49−6.12528.284120.49OATOM 350CBILEA69−13.934−7.64729.014114.79CATOM 351CG1ILEA69−12.796−7.90630.003120.84CATOM 352CG2ILEA69−13.627−8.28827.658117.06CATOM 353CD1ILEA69−12.684−9.35730.413120.34CATOM 354NSERA70−15.043−5.5526.662117.79NATOM 355CASERA70−16.085−5.38725.657114.85CATOM 356CSERA70−15.759−6.33124.512115.95CATOM 357OSERA70−14.617−6.39724.071116.89OATOM 358CBSERA70−16.128−3.95625.12115.73CATOM 359OGSERA70−16.596−3.04926.101121.15OATOM 360NVALA71−16.766−7.05824.045116.14NATOM 361CAVALA71−16.607−7.99322.944113.87CATOM 362CVALA71−17.572−7.63221.818115.21CATOM 363OVALA71−18.74−7.32722.066115.47OATOM 364CBVALA71−16.919−9.43723.395113.04CATOM 365CG1VALA71−16.927−10.37722.194119.89CATOM 366CG2VALA71−15.898−9.89324.424118.38CATOM 367NVALA72−17.066−7.64220.586113.98NATOM 368CAVALA72−17.875−7.38219.397113.07CATOM 369CVALA72−17.423−8.47518.428113.43CATOM 370OVALA72−16.347−8.38917.829113.16OATOM 371CBVALA72−17.603−5.99618.783113.87CATOM 372CG1VALA72−18.555−5.75917.614115.18CATOM 373CG2VALA72−17.79−4.90919.833116.54CATOM 374NTYRA73−18.252−9.50518.297113.92NATOM 375CATYRA73−17.965−10.6717.467113.58CATOM 376CTYRA73−19.043−10.92916.425114.57CATOM 377OTYRA73−20.219−10.65816.664113.69OATOM 378CBTYRA73−17.93−11.93318.339111.78CATOM 379CGTYRA73−16.668−12.25119.118113.29CATOM 380CD1TYRA73−16.666−13.31420.022111.55CATOM 381CD2TYRA73−15.468−11.56918.901113.53CATOM 382CE1TYRA73−15.518−13.69820.677111.37CATOM 383CE2TYRA73−14.292−11.95219.565115.37CATOM 384CZTYRA73−14.332−13.02220.451115.1CATOM 385OHTYRA73−13.195−13.43121.115115.6OATOM 386NPROA74−18.663−11.4815.259113.32NATOM 387CAPROA74−19.648−11.78414.213115.45CATOM 388CPROA74−20.152−13.18414.566114.83CATOM 389OPROA74−20.24−14.07813.716115.67OATOM 390CBPROA74−18.805−11.78312.946116.2CATOM 391CGPROA74−17.498−12.38513.44113.8CATOM 392CDPROA74−17.285−11.64614.756117.69CATOM 393NGLYA75−20.479−13.34515.844114.16NATOM 394CAGLYA75−20.898−14.62416.383119.39CATOM 395CGLYA75−22.233−15.23616.028119.22CATOM 396OGLYA75−22.469−16.39216.381117.84OATOM 397NGLNA76−23.098−14.49115.346114.37NATOM 398CAGLNA76−24.407−15.01514.966116.75CATOM 399CGLNA76−24.255−15.84713.697115.94CATOM 400OGLNA76−24.381−15.33312.579117.3OATOM 401CBGLNA76−25.389−13.86514.733119.86CATOM 402CGGLNA76−26.836−14.31214.671123.48CATOM 403CDGLNA76−27.789−13.15114.519126.11CATOM 404OE1GLNA76−27.623−12.11115.159121.28OATOM 405NE2GLNA76−28.805−13.32413.676122.49NATOM 406NGLNA77−23.983−17.13513.89114.98NATOM 407CAGLNA77−23.772−18.09312.801112.04CATOM 408CGLNA77−24.133−19.513.267112.55CATOM 409OGLNA77−24.386−19.73614.45116.92OATOM 410CBGLNA77−22.289−18.16912.421118.2CATOM 411CGGLNA77−21.573−16.8812.144116.21CATOM 412CDGLNA77−20.107−17.13211.859111.82CATOM 413OE1GLNA77−19.723−18.23311.437114.4OATOM 414NE2GLNA77−19.282−16.11812.074113.04NATOM 415NVALA78−24.13−20.4412.328114.5NATOM 416CAVALA78−24.368−21.83212.675112.8CATOM 417CVALA78−23.1−22.2813.407116.59CATOM 418OVALA78−23.166−23.04414.372116.75OATOM 419CBVALA78−24.589−22.71511.428115.85CATOM 420CG1VALA78−24.66−24.18211.836117.01CATOM 421CG2VALA78−25.887−22.30910.731115.61CATOM 422NSERA79−21.944−21.79712.951113.83NATOM 423CASERA79−20.678−22.13113.594112.18CATOM 424CSERA79−20.728−21.66515.039112.47CATOM 425OSERA79−21.136−20.53515.316112.91OATOM 426CBSERA79−19.504−21.43612.898111.35CATOM 427OGSERA79−18.293−21.72213.59113.48OATOM 428NASPA80−20.289−22.52715.955113.24NATOM 429CAASPA80−20.296−22.19117.376112.91CATOM 430CASPA80−18.959−21.67717.886113.16CATOM 431OASPA80−18.744−21.60619.096115.12OATOM 432CBASPA80−20.703−23.42718.196115.8CATOM 433CGASPA80−19.804−24.63117.941118.1CATOM 434OD1ASPA80−20.098−25.72318.482115.35OATOM 435OD2ASPA80−18.802−24.50517.202114.01OATOM 436NTYRA81−18.063−21.30116.978110.46NATOM 437CATYRA81−16.748−20.83117.395111.8CATOM 438CTYRA81−16.761−19.66518.37112.12CATOM 439OTYRA81−16.097−19.69419.409114.87OATOM 440CBTYRA81−15.91−20.40416.185113.44CATOM 441CGTYRA81−14.521−19.95916.581112.93CATOM 442CD1TYRA81−13.548−20.89416.916111.95CATOM 443CD2TYRA81−14.206−18.60616.709112.04CATOM 444CE1TYRA81−12.295−20.49917.379113.78CATOM 445CE2TYRA81−12.953−18.19717.172114.71CATOM 446CZTYRA81−12.005−19.15617.507114.05CATOM 447OHTYRA81−10.76−18.77717.976118.92OATOM 448NTRPA82−17.5−18.62218.014113.48NATOM 449CATRPA82−17.534−17.41418.81119.63CATOM 450CTRPA82−18.23−17.59120.151112.54CATOM 451OTRPA82−17.767−17.06221.16114.4OATOM 452CBTRPA82−18.156−16.2817.987112.49CATOM 453CGTRPA82−17.524−16.16516.605112.45CATOM 454CD1TRPA82−17.911−16.82415.478111.14CATOM 455CD2TRPA82−16.372−15.38616.236111.21CATOM 456NE1TRPA82−17.077−16.5114.426111.8NATOM 457CE2TRPA82−16.126−15.63114.864111.6CATOM 458CE3TRPA82−15.527−14.50616.927111.07CATOM 459CZ2TRPA82−15.07−15.02814.168112.04CATOM 460CZ3TRPA82−14.475−13.90616.236114.06CATOM 461CH2TRPA82−14.26−14.17414.87111.17CATOM 462NVALA83−19.331−18.33820.158113.62NATOM 463CAVALA83−20.056−18.59621.396117.63CATOM 464CVALA83−19.178−19.41522.343113.39CATOM 465OVALA83−19.064−19.08523.526116.28OATOM 466CBVALA83−21.372−19.36621.132115.08CATOM 467CG1VALA83−22.064−19.6722.457120.75CATOM 468CG2VALA83−22.286−18.53920.248124.92CATOM 469NARGA84−18.558−20.47421.83112.17NATOM 470CAARGA84−17.686−21.31422.657113.19CATOM 471CARGA84−16.446−20.54823.103117.39CATOM 472OARGA84−15.918−20.78324.188119.01OATOM 473CBARGA84−17.252−22.57421.902113.64CATOM 474CGARGA84−18.323−23.66821.771115.57CATOM 475CDARGA84−17.75−24.88621.072116.16CATOM 476NEARGA84−18.698−25.99720.963120.65NATOM 477CZARGA84−19.079−26.7721.977119.78CATOM 478NH1ARGA84−18.598−26.56323.195117.08NATOM 479NH2ARGA84−19.939−27.76121.766116.02NATOM 480NASNA85−15.965−19.63522.266115.2NATOM 481CAASNA85−14.787−18.86622.638110.6CATOM 482CASNA85−15.064−18.03123.893112.71CATOM 483OASNA85−14.248−18.00524.808114.51OATOM 484CBASNA85−14.346−17.97321.465113.46CATOM 485CGASNA85−13.125−17.14421.793113.5CATOM 486OD1ASNA85−13.237−15.97422.151115.89OATOM 487ND2ASNA85−11.947−17.75521.685117.97NATOM 488NILEA86−16.215−17.36423.948113.94NATOM 489CAILEA86−16.545−16.54925.111113.86CATOM 490CILEA86−16.779−17.43426.329114.7CATOM 491OILEA86−16.366−17.09127.439118.49OATOM 492CBILEA86−17.787−15.67424.847116.15CATOM 493CG1ILEA86−17.474−14.68323.722122.28CATOM 494CG2ILEA86−18.206−14.9426.121119.2CATOM 495CD1ILEA86−16.237−13.83323.977120.12CATOM 496NALAA87−17.42−18.57826.118115.62NATOM 497CAALAA87−17.675−19.50327.218118.97CATOM 498CALAA87−16.367−19.98527.849118.61CATOM 499OALAA87−16.217−19.95329.072122.89OATOM 500CBALAA87−18.488−20.69626.734116.56CATOM 501NSERA88−15.426−20.43727.025115.66NATOM 502CASERA88−14.151−20.92727.541114.28CATOM 503CSERA88−13.366−19.77628.174118.98CATOM 504OSERA88−12.728−19.94129.217119OATOM 505CBSERA88−13.33−21.58926.425119.81CATOM 506OGSERA88−13.09−20.69625.355121.19OATOM 507NPHEA89−13.423−18.61227.533115.85NATOM 508CAPHEA89−12.754−17.40728.009118.18CATOM 509CPHEA89−13.244−17.0429.415 116.22CATOM 510OPHEA89−12.441−16.87730.336117.17OATOM 511CBPHEA89−13.037−16.26727.021116.29CATOM 512CGPHEA89−12.483−14.92827.433113.26CATOM 513CD1PHEA89−11.138−14.78127.762113.77CATOM 514CD2PHEA89−13.298−13.79727.43116.83CATOM 515CE1PHEA89−10.612−13.52328.078117.8CATOM 516CE2PHEA89−12.783−12.53727.743116.66CATOM 517CZPHEA89−11.433−12.40228.067113.73CATOM 518NGLUA90−14.559−16.93629.584117.47NATOM 519CAGLUA90−15.133−16.58330.879117.85CATOM 520CGLUA90−14.836−17.6131.966118.35CATOM 521OGLUA90−14.588−17.24333.116122.32OATOM 522CBGLUA90−16.649−16.38730.76120.22CATOM 523CGGLUA90−17.044−15.09630.074118.1CATOM 524CDGLUA90−18.521−14.7930.221129.21CATOM 525OE1GLUA90−19.34−15.45629.557131.24OATOM 526OE2GLUA90−18.864−13.88731.014137.67OATOM 527NLYSA91−14.85−18.88831.607118.25NATOM 528CALYSA91−14.577−19.93132.589121.16CATOM 529CLYSA91−13.14−19.81533.09122.59CATOM 530OLYSA91−12.887−19.94434.288121.1OATOM 531CBLYSA91−14.814−21.31731.984120.11CATOM 532CGLYSA91−14.726−22.45133.004122.44CATOM 533CDLYSA91−15.194−23.77632.412128.63CATOM 534CELYSA91−15.138−24.89733.439138.77CATOM 535NZLYSA91−15.653−26.18832.897146.48NATOM 536NARGA92−12.202−19.55932.179120.16NATOM 537CAARGA92−10.802−19.43532.567117.65CATOM 538CARGA92−10.592−18.19333.423117.64CATOM 539OARGA92−9.8−18.21634.368 120.29OATOM 540CBARGA92−9.892−19.38231.335118.99CATOM 541CGARGA92−8.399−19.5731.652116.01CATOM 542CDARGA92−8.101−20.98832.15119.26CATOM 543NEARGA92−6.663−21.24232.262116.66NATOM 544CZARGA92−6.104−22.4532.235119.36CATOM 545NH1ARGA92−6.854−23.53932.105119.23NATOM 546NH2ARGA92−4.785−22.5732.306124.04NATOM 547NLEUA93−11.297−17.11133.102116.37NATOM 548CALEUA93−11.179−15.88433.886119.44CATOM 549CLEUA93−11.631−16.19835.311121.18CATOM 550OLEUA93−11.049−15.71736.281127.96OATOM 551CBLEUA93−12.056−14.76533.301121.12CATOM 552CGLEUA93−11.582−14.04132.032118.3CATOM 553CD1LEUA93−12.664−13.08231.563119.21CATOM 554CD2LEUA93−10.292−13.27932.309118.98CATOM 555NTYRA94−12.671−17.01935.417120.72NATOM 556CATYRA94−13.223−17.42536.709122.6CATOM 557CTYRA94−12.215−18.26137.498122.33CATOM 558OTYRA94−11.979−18.01138.683124.5OATOM 559CBTYRA94−14.498−18.2436.483120.56CATOM 560CGTYRA94−15.246−18.63437.738124.03CATOM 561CD1TYRA94−15.964−17.68838.468125.9CATOM 562CD2TYRA94−15.272−19.96138.169122.16CATOM 563CE1TYRA94−16.701−18.05539.598128.08CATOM 564CE2TYRA94−16.004−20.33939.298127.51CATOM 565CZTYRA94−16.716−19.38140.003128.57CATOM 566OHTYRA94−17.455−19.74941.105130.87OATOM 567NLYSA95−11.617−19.24836.836123.2NATOM 568CALYSA95−10.643−20.12637.48117.61CATOM 569CLYSA95−9.345−19.39737.823123.31CATOM 570OLYSA95−8.56−19.86738.652124.37OATOM 571CBLYSA95−10.345−21.33236.587124.14CATOM 572CGLYSA95−11.544−22.2536.366118.81CATOM 573CDLYSA95−11.142−23.50235.61123.58CATOM 574CELYSA95−12.307−24.46335.467133.77CATOM 575NZLYSA95−12.55−25.22836.718131.89NATOM 576NLEUA96−9.122−18.24737.192122.25NATOM 577CALEUA96−7.918−17.46637.452123.23CATOM 578CLEUA96−8.181−16.39738.5121.71CATOM 579OLEUA96−7.287−15.62138.852125.01OATOM 580CBLEUA96−7.419−16.81236.161121.38CATOM 581COLEUA96−6.896−17.78335.102120.61CATOM 582CD1LEUA96−6.503−17.00433.859120.9CATOM 583CD2LEUA96−5.704−18.56735.657120.54CATOM 584NASNA97−9.419−16.36338.988121.93NATOM 585CAASNA97−9.847−15.41240.007121.51CATOM 586CASNA97−9.73−13.95639.561127.53CATOM 587OASNA97−9.305−13.09140.325129.24OATOM 588CBASNA97−9.042−15.62741.295130.65CATOM 589COASNA97−9.634−14.89342.479138.73CATOM 590OD1ASNA97−8.987−14.03343.076149.46OATOM 591ND2ASNA97−10.873−15.22942.827143.62NATOM 592NILEA98−10.113−13.68938.318123.35NATOM 593CAILEA98−10.064−12.3437.778126.56CATOM 594CILEA98−11.472−11.75637.799129.03CATOM 595OILEA98−12.379−12.29237.163127.76OATOM 596CBILEA98−9.538−12.34436.324124.5CATOM 597CD1ILEA98−8.086−12.82936.3127.25CATOM 598CG2ILEA98−9.659−10.95335.717126.73CATOM 599CD1ILEA98−7.509−13.00534.907124.97CATOM 600NASNA99−11.659−10.67438.55126.95NATOM 601CAASNA99−12.964−10.02538.626128.01CATOM 602CASNA99−13.142−9.19537.366124.89CATOM 603OASNA99−12.3−8.3637.042124.73OATOM 604CBASNA99−13.054−9.12639.861132.66CATOM 605CGASNA99−12.91−9.90441.154143.13CATOM 606OD1ASNA99−13.529−10.95441.332140.93OATOM 607ND2ASNA99−12.096−9.38742.069147NATOM 608NTYRA100−14.239−9.42636.655125.1NATOM 609CATYRA100−14.476−8.70635.415125.31CATOM 610CTYRA100−15.941−8.40435.146124.08CATOM 611OTYRA100−16.843−9.00835.729127.21OATOM 612CBTYRA100−13.909−9.51834.245122.68CATOM 613CGTYRA100−14.711−10.76533.934123.78CATOM 614CD1TYRA100−15.758−10.73433.01121.72CATOM 615CD2TYRA100−14.462−11.96234.603121.81CATOM 616CE1TYRA100−16.536−11.86232.765121.52CATOM 617CE2TYRA100−15.236−13.09634.368123.77CATOM 618CZTYRA100−16.272−13.03933.45121.96CATOM 619OHTYRA100−17.059−14.14933.238125.08OATOM 620NGLNA101−16.15−7.45334.245123.23NATOM 621CAGLNA101−17.47−7.02633.803127.19CATOM 622CGLNA101−17.359−7.15532.29125.84CATOM 623OGLNA101−16.5−6.52231.684126.66OATOM 624CBGLNA101−17.707−5.56934.197134.79CATOM 625CGGLNA101−18.951−4.94233.601146.64CATOM 626CDGLNA101−19.096−3.47633.973150.02CATOM 627OE1GLNA101−19.983−2.78333.475155.75OATOM 628NE2GLNA101−18.224−2.99834.856153.62NATOM 629NLEUA102−18.205−7.97831.683123.39NATOM 630CALEUA102−18.136−8.18330.243120.49CATOM 631CLEUA102−19.389−7.77929.486123.32CATOM 632OLEUA102−20.494−8.22329.81122.69OATOM 633CBLEUA102−17.811−9.65329.95119.63CATOM 634CGLEUA102−17.648−10.14428.504128.05CATOM 635CD1LEUA102−19.001−10.28527.835132.9CATOM 636CD2LEUA102−16.76−9.19227.737131.41CATOM 637NASNA103−19.199−6.92928.479121.04NATOM 638CAASNA103−20.283−6.48327.617119.87CATOM 639CASNA103−20.072−7.21726.299120.98CATOM 640OASNA103−18.974−7.19625.734121.7OATOM 641CBASNA103−20.224−4.97527.392120.44CATOM 642CGASNA103−21.344−4.47926.494131.42CATOM 643OD1ASNA103−21.339−4.71325.284129.49OATOM 644ND2ASNA103−22.319−3.79827.087133.41NATOM 645NGLNA104−21.123−7.86325.813119.18NATOM 646CAGLNA104−21.03−8.63724.587121.63CATOM 647CGLNA104−22.03−8.23923.508122.17CATOM 648OGLNA104−23.213−8.03423.78122.15OATOM 649CBGLNA104−21.22−10.11324.925124.92CATOM 650CGGLNA104−21.082−11.06723.758134.45CATOM 651CDGLNA104−21.392−12.49424.159135.02CATOM 652OE1GLNA104−22.228−13.15223.544143.05OATOM 653NE2GLNA104−20.719−12.97925.195133.41NATOM 654NVALA105−21.539−8.13522.28116.28NATOM 655CAVALA105−22.377−7.81721.135117.08CATOM 656CVALA105−22.021−8.81620.035116.56CATOM 657OVALA105−20.86−8.9419.654117.95OATOM 658CBVALA105−22.13−6.37720.622121.8CATOM 659CG1VALA105−22.937−6.13119.354122.3CATOM 660CG2VALA105−22.523−5.36621.695122.2CATOM 661NPHEA106−23.018−9.55319.559116.97NATOM 662CAPHEA106−22.819−10.52318.493113.5CATOM 663CPHEA106−23.586−10.06817.258118.61CATOM 664OPHEA106−24.767−9.71717.341119.47OATOM 665CBPHEA106−23.321−11.90518.914116.23CATOM 666CGPHEA106−22.277−12.77219.556115.98CATOM 667CD1PHEA106−21.235−12.21720.293115.25CATOM 668CD2PHEA106−22.373−14.15719.473120.46CATOM 669CE1PHEA106−20.308−13.03420.942117.8CATOM 670CE2PHEA106−21.451−14.97920.118118.33CATOM 671CZPHEA106−20.418−14.41120.854116.78CATOM 672NTHRA107−22.898−10.06116.121116.01NATOM 673CATHRA107−23.488−9.66914.85118.37CATOM 674CTHRA107−23.327−10.82713.872120.11CATOM 675OTHRA107−22.713−11.84314.198116.95OATOM 676CBTHRA107−22.767−8.43914.25120.33CATOM 677OG1THRA107−21.403−8.77413.972123.29OATOM 678CG2THRA107−22.803−7.26915.217125.68CATOM 679NARGA108−23.89−10.67412.677120.06NATOM 680CAARGA108−23.765−11.69411.64117.35CATOM 681CARGA108−22.567−11.30410.783119.04CATOM 682OARGA108−22.314−10.11810.56120.18OATOM 683CBARGA108−25.012−11.72810.755121.04CATOM 684CGARGA108−26.254−12.27711.43121.29CATOM 685CDARGA108−27.479−11.95710.595131.38CATOM 686NEARGA108−27.656−10.51310.453141.33NATOM 687CZARGA108−28.498−9.9419.599146.94CATOM 688NH1ARGA108−29.246−10.698.801149.7NATOM 689NH2ARGA108−28.595−8.6199.542143.84NATOM 690NPROA109−21.801−12.29210.304116.92NATOM 691CAPROA109−20.649−11.9399.472117.72CATOM 692CPROA109−21.113−11.3438.144118.31CATOM 693OPROA109−22.188−11.6817.648122.02OATOM 694CBPROA109−19.925−13.2769.299117.21CATOM 695CGPROA109−21.043−14.2819.366117.4CATOM 696CDPROA109−21.881−13.74910.512117.81CATOM 697NASNA110−20.31−10.4457.585124.58NATOM 698CAASNA110−20.638−9.8186.304124.62CATOM 699CASNA110−21.929−9.0026.377128.46CATOM 700OASNA110−22.593−8.7895.365131.27OATOM 701CBASNA110−20.779−10.8965.221126.75CATOM 702CGASNA110−20.777−10.3233.813127.93CATOM 703OD1ASNA110−21.483−10.8142.93130.97OATOM 704ND2ASNA110−19.969−9.2943.593121.74NATOM 705NALAA111−22.286−8.5477.573125.63NATOM 706CAALAA111−23.5−7.7597.744129.33CATOM 707CALAA111−23.459−6.9899.052127.96CATOM 708OALAA111−22.477−7.0619.791131.79OATOM 709CBALAA111−24.722−8.6677.71130.67CATOM 710NASPA112−24.526−6.2469.328126.55NATOM 711CAASPA112−24.618−5.47210.558130.24CATOM 712CASPA112−23.451−4.49510.675130.71CATOM 713OASPA112−22.881−4.32111.752126.9OATOM 714CBASPA112−24.633−6.42711.759132.69CATOM 715CGASPA112−25.808−7.39311.72133.54CATOM 716OD1ASPA112−25.701−8.50512.283127.86OATOM 717OD2ASPA112−26.849−7.03711.128137.71OATOM 718NILEA113−23.1−3.8569.563133.9NATOM 719CAILEA113−21.998−2.9029.556128.33CATOM 720CILEA113−22.242−1.75410.527128.82CATOM 721OILEA113−21.324−1.32311.223128.18OATOM 722CBILEA113−21.762−2.3188.142126.99CATOM 723CG1ILEA113−21.272−3.4197.202136.77CATOM 724CG2ILEA113−20.748−1.1798.205129.1CATOM 725CD1ILEA113−21.012−2.9465.785137.69CATOM 726NLYSA114−23.473−1.25510.575126.53NATOM 727CALYSA114−23.784−0.15411.477128.31CATOM 728CLYSA114−23.591−0.57212.933125.11CATOM 729OLYSA114−22.9050.10613.69127.89OATOM 730CBLYSA114−25.2220.33411.274126.67CATOM 731CGLYSA114−25.5351.59912.064127.16CATOM 732CDLYSA114−26.9722.05811.881133.61CATOM 733CELYSA114−27.9541.05712.463133.38CATOM 734NZLYSA114−29.351.56212.367132.21NATOM 735NGLNA115−24.198−1.68813.32131.93NATOM 736CAGLNA115−24.081−2.17814.691128.72CATOM 737CGLNA115−22.617−2.36615.079127.28CATOM 738OGLNA115−22.19−1.95816.16123.57OATOM 739CBGLNA115−24.83−3.50214.848133.48CATOM 740CGGLNA115−24.913−3.97916.285138.79CATOM 741CDGLNA115−25.558−2.94917.194144.94CATOM 742OE1GLNA115−24.937−2.46118.138148.09OATOM 743NE2GLNA115−26.812−2.61216.911149.02NATOM 744NGLNA116−21.847−2.98214.191124.89NATOM 745CAGLNA116−20.433−3.21414.455131.48CATOM 746CGLNA116−19.75−1.8814.759122.97CATOM 747OGLNA116−19.024−1.74615.744126.39OATOM 748CBGLNA116−19.786−3.87813.238136.84CATOM 749CGGLNA116−18.472−4.5813.525145.85CATOM 750CDGLNA116−17.973−5.38712.337150.79CATOM 751OE1GLNA116−16.973−6.09912.432155.68OATOM 752NE2GLNA116−18.667−5.27411.209141.55NATOM 753NSERA117−20.004−0.89213.907126.95NATOM 754CASERA117−19.4250.43314.061125.86CATOM 755CSERA117−19.8451.11515.36125.73CATOM 756OSERA117−19.0081.64516.092125.5OATOM 757CBSERA117−19.8261.30812.868128.9CATOM 758OGSERA117−19.3422.63213.013133.75OATOM 759NLEUA118−21.1431.09915.641123.63NATOM 760CALEUA118−21.6711.73116.844127.5CATOM 761CLEUA118−21.1981.02918.117120.15CATOM 762OLEUA118−20.9091.67919.119124.85OATOM 763CBLEUA118−23.2051.76116.79124.35CATOM 764CGLEUA118−23.8072.43715.55132.46CATOM 765CD1LEUA118−25.3252.45815.659131.33CATOM 766CD2LEUA118−23.2683.85315.415133.6CATOM 767NSERA119−21.104−0.29718.072127.02NATOM 768CASERA119−20.658−1.05519.24123.98CATOM 769CSERA119−19.173−0.83919.533118.61CATOM 770OSERA119−18.766−0.76420.693119.53OATOM 771CBSERA119−20.936−2.54819.047120.65CATOM 772OGSERA119−22.328−2.80218.959126.73OATOM 773NLEUA120−18.363−0.72918.482119.8NATOM 774CALEUA120−16.934−0.51118.663122.18CATOM 775CLEUA120−16.6810.85219.292120.63CATOM 776OLEUA120−15.8560.98420.195125.03OATOM 777CBLEUA120−16.198−0.6217.321120.83CATOM 778CGLEUA120−16.063−2.03216.74123.39CATOM 779CD1LEUA120−15.444−1.9615.354127.35CATOM 780CD2LEUA120−15.204−2.8917.664120.28CATOM 781NMETA121−17.3991.86818.821128.06NATOM 782CAMETA121−17.2423.21119.364125.97CATOM 783CMETA121−17.6943.25620.819127.9CATOM 784OMETA121−17.0553.89521.658127.59OATOM 785CBMETA121−18.0444.21718.537135.16CATOM 786CGMETA121−17.3994.55217.204146.16CATOM 787SDMETA121−15.7185.18317.429148.92SATOM 788CEMETA121−16.0586.90717.816151.41CATOM 789NGLUA122−18.7942.5721.112125.41NATOM 790CAGLUA122−19.3172.52822.473128.77CATOM 791CGLUA122−18.3011.87323.403130.19CATOM 792OGLUA122−18.1892.23924.574131.1OATOM 793CBGLUA122−20.6341.7522.514128.89CATOM 794CGGLUA122−21.2581.67523.9140.77CATOM 795CDGLUA122−21.5353.04724.488145.67CATOM 796OE1GLUA122−22.3233.80723.885150.83OATOM 797OE2GLUA122−20.9633.36725.553149.54OATOM 798NALAA123−17.5610.90322.873129.67NATOM 799CAALAA123−16.5490.20123.652135.03CATOM 800CALAA123−15.4791.17424.141130.1CATOM 801OALAA123−15.0161.08325.279129.04OATOM 802CBALAA123−15.915−0.90122.808134.89CATOM 803NLEUA124−15.0862.10423.276132.04NATOM 804CALEUA124−14.0763.09323.634134.19CATOM 805CLEUA124−14.6694.16524.535131.52CATOM 806OLEUA124−13.9914.68925.419134.72OATOM 807CBLEUA124−13.4973.75922.384135.28CATOM 808CGLEUA124−12.7342.89421.383138.85CATOM 809CD1LEUA124−12.0283.8120.393143.78CATOM 810CD2LEUA124−11.722.01622.104139.89CATOM 811NLYSA125−15.9364.49224.299133.85NATOM 812CALYSA125−16.6225.50125.096139.39CATOM 813CLYSA125−16.6965.05526.551133.64CATOM 814OLYSA125−16.5745.86927.467136.31OATOM 815CBLYSA125−18.0375.73324.558141.62CATOM 816CGLYSA125−18.0856.29123.144151.16CATOM 817CDLYSA125−19.5176.40922.637151.79CATOM 818CELYSA125−20.3417.36123.491154.63CATOM 819NZLYSA125−21.7457.47623159.77NATOM 820NSERA126−16.8913.75626.756137.65NATOM 821CASERA126−16.9873.19728.1135.04CATOM 822CSERA126−15.6162.96328.731131.89CATOM 823OSERA126−15.5212.45329.847131.14OATOM 824CBSERA126−17.7671.88128.064135.47CATOM 825OGSERA126−17.140.93927.21134.05OATOM 826NLYSA127−14.563.33928.014127.67NATOM 827CALYSA127−13.1923.1728.5129.65CATOM 828CLYSA127−12.9041.74528.954128.69CATOM 829OLYSA127−12.4361.52230.071129.61OATOM 830CBLYSA127−12.8994.1229.667134.04CATOM 831CGLYSA127−12.9735.629.333140.15CATOM 832CDLYSA127−14.3686.14829.559150.74CATOM 833CELYSA127−14.3787.66629.458153.67CATOM 834NZLYSA127−15.6988.23829.843156.58NATOM 835NSERA128−13.1810.78128.085125.8NATOM 836CASERA128−12.93−0.61528.406123.03CATOM 837CSERA128−11.433−0.84828.575120.04CATOM 838OSERA128−10.619−0.15127.972126.91OATOM 839CBSERA128−13.458−1.51327.286126CATOM 840OGSERA128−14.864−1.39527.154133.17OATOM 841NASPA129−11.076−1.82729.403121.3NATOM 842CAASPA129−9.675−2.16729.628119.95CATOM 843CASPA129−9.2−3.06628.496122.22CATOM 844OASPA129−8.042−3.0128.08122.81OATOM 845CBASPA129−9.513−2.89130.961124.17CATOM 846CGASPA129−9.885−2.02132.139124.26CATOM 847OD1ASPA129−9.196−1.00432.37129.48OATOM 848OD2ASPA129−10.867−2.3532.831124.54OATOM 849NTYRA130−10.109−3.928.009117.84NATOM 850CATYRA130−9.815−4.80526.907115.84CATOM 851CTYRA130−10.989−4.79625.946118.89CATOM 852OTYRA130−12.151−4.89426.361116.89OATOM 853CBTYRA130−9.569−6.23227.406118.4CATOM 854CGTYRA130−8.459−6.32428.421117.71CATOM 855CD1TYRA130−8.715−6.12529.774121.83CATOM 856CD2TYRA130−7.14−6.5428.023119.74CATOM 857CE1TYRA130−7.69−6.13330.71122.8CATOM 858CE2TYRA130−6.102−6.54928.953119.7CATOM 859CZTYRA130−6.388−6.34130.296121.91CATOM 860OHTYRA130−5.374−6.31331.221127.98OATOM 861NLEUA131−10.674−4.64924.664117.07NATOM 862CALEUA131−11.666−4.63123.598116.58CATOM 863CLEUA131−11.311−5.81422.706116.98CATOM 864OLEUA131−10.194−5.922.175117.96OATOM 865CBLEUA131−11.574−3.32522.802121.02CATOM 866CGLEUA131−12.796−2.86821.994133.62CATOM 867CD1LEUA131−12.361−1.77221.032126.51CATOM 868CD2LEUA131−13.415−4.02421.226134.39CATOM 869NILEA132−12.264−6.72122.543116.8NATOM 870CAILEA132−12.055−7.92421.759113.11CATOM 871CILEA132−12.958−7.96720.539115.19CATOM 872OILEA132−14.174−7.87120.656117.64OATOM 873CBILEA132−12.331−9.17822.614115.25CATOM 874CG1ILEA132−11.619−9.04623.965118.67CATOM 875CG2ILEA132−11.866−10.41921.882117.91CATOM 876CD1ILEA132−11.831−10.23724.886118.18CATOM 877NPHEA133−12.354−8.10119.363113NATOM 878CAPHEA133−13.121−8.17818.133111.34CATOM 879CPHEA133−12.294−8.80417.027113.11CATOM 880OPHEA133−11.202−9.3117.274119.08OATOM 881CBPHEA133−13.663−6.817.71120.81CATOM 882CGPHEA133−12.607−5.76317.456119.1CATOM 883CD1PHEA133−11.899−5.19218.508123.79CATOM 884CD2PHEA133−12.36−5.31516.161125.87CATOM 885CE1PHEA133−10.963−4.18218.275125.23CATOM 886CE2PHEA133−11.427−4.30715.918124.98CATOM 887CZPHEA133−10.729−3.74116.977123.68CATOM 888NTHRA134−12.807−8.7815.807117.34NATOM 889CATHRA134−12.093−9.40914.711115.54CATOM 890CTHRA134−11.984−8.48613.51120.86CATOM 891OTHRA134−12.669−7.46613.43126.33OATOM 892CBTHRA134−12.807−10.71314.285118.28CATOM 893OG1THRA134−11.941−11.49313.452115.73OATOM 894CG2THRA134−14.087−10.39213.506121.04CATOM 895NLEUA135−11.118−8.86712.579125.55NATOM 896CALEUA135−10.908−8.09711.365128.99CATOM 897CLEUA135−10.823−9.01710.158120.16CATOM 898OLEUA135−10.016−9.94710.131124.15OATOM 899CBLEUA135−9.619−7.28111.473135.83CATOM 900CGLEUA135−9.609−6.14512.498136.62CATOM 901CD1LEUA135−8.628−6.46813.607143.96CATOM 902CD2LEUA135−9.227−4.84611.808137.81CATOM 903NASPA136−11.664−8.7569.166123.09NATOM 904CAASPA136−11.662−9.5437.939120.82CATOM 905CASPA136−11.549−8.5946.751126.01CATOM 906OASPA136−11.153−8.995.656122.07OATOM 907CBASPA136−12.941−10.3757.818119.65CATOM 908CGASPA136−12.878−11.3526.659120.23CATOM 909OD1ASPA136−11.939−12.1656.639128.22OATOM 910OD2ASPA136−13.756−11.3075.775140.11OATOM 911NTHRA137−11.906−7.3366.984129.04NATOM 912CATHRA137−11.842−6.3055.959137.64CATOM 913CTHRA137−10.933−5.1916.473136.95CATOM 914OTHRA137−10.423−5.2647.592132.71OATOM 915CBTHRA137−13.248−5.7255.668140.06CATOM 916OG1THRA137−14.145−6.7925.336146.73OATOM 917CG2THRA137−13.2−4.7484.504147.68CATOM 918NTHRA138−10.727−4.175.65137.03NATOM 919CATHRA138−9.892−3.036.011133.74CATOM 920CTHRA138−10.712−2.0516.851126.67CATOM 921OTHRA138−10.177−1.1187.445129.65OATOM 922CBTHRA138−9.398−2.2934.744143.15CATOM 923OG1THRA138−10.449−2.2643.767146.68OATOM 924CG2THRA138−8.184−2.9874.154145.96CATOM 925NARGA139−12.016−2.2936.901127.09NATOM 926CAARGA139−12.958−1.4397.617128.83CATOM 927CARGA139−12.562−0.8498.979133.9CATOM 928OARGA139−12.7210.3529.194139.04OATOM 929CBARGA139−14.303−2.1657.747129.24CATOM 930CGARGA139−15.387−1.3348.415138.46CATOM 931CDARGA139−16.774−1.9678.32144.16CATOM 932NEARGA139−17.419−1.7257.031147.41NATOM 933CZARGA139−17.15−2.3935.914149.08CATOM 934NH1ARGA139−16.243−3.3595.916152.59NATOM 935NH2ARGA139−17.787−2.0924.79147.85NATOM 936NHISA140−12.042−1.6639.891127.69NATOM 937CAHISA140−11.693−1.15411.219131.31CATOM 938CHISA140−10.211−0.92311.512129.45CATOM 939OHISA140−9.823−0.79412.676125.65OATOM 940CDHISA140−12.268−2.08812.286130.83CATOM 941CGHISA140−13.702−2.44712.058130.87CATOM 942ND1HISA140−14.132−3.75211.943139.78NATOM 943CD2HISA140−14.806−1.67411.931128.22CATOM 944CE1HISA140−15.439−3.76611.757140.57CATOM 945NE2HISA140−15.874−2.51911.746135.94NATOM 946NARGA141−9.387−0.85710.471123.61NATOM 947CAARGA141−7.955−0.64710.659119.63CATOM 948CARGA141−7.670.72111.285130.61CATOM 949OARGA141−6.8860.82612.229126.95OATOM 950CBARGA141−7.23−0.7679.315129.57CATOM 951CGARGA141−7.697−1.9498.471143.4CATOM 952CDARGA141−6.804−3.1728.592147.35CATOM 953NEARGA141−5.587−3.0337.798151.49NATOM 954CZARGA141−4.776−4.0397.484146.99CATOM 955NH1ARGA141−5.047−5.2697.895155.28NATOM 956NH2ARGA141−3.691−3.8156.758136.04NATOM 957NLYSA142−8.31.7710.762134.23NATOM 958CALYSA142−8.0793.10611.307133.11CATOM 959CLYSA142−8.5813.18112.739130.14CATOM 960OLYSA142−8.0263.90913.565133.03OATOM 961CDLYSA142−8.7594.16810.44135.8CATOM 962CGLYSA142−8.0324.4139.124143.3CATOM 963CDLYSA142−8.5845.6148.377149.43CATOM 964CELYSA142−7.7665.8957.123152.47CATOM 965NZLYSA142−8.2497.0986.393158.42NATOM 966NPHEA143−9.6342.42313.029128.39NATOM 967CAPHEA143−10.1812.38114.376129.5CATOM 968CPHEA143−9.0991.80615.288126.52CATOM 969OPHEA143−8.8292.33716.369122.64OATOM 970CBPHEA143−11.4231.48414.423130.18CATOM 971CGPHEA143−11.9651.27815.809126.73CATOM 972CD1PHEA143−12.6192.30916.476129.05CATOM 973CD2PHEA143−11.780.06616.467129.72CATOM 974CE1PHEA143−13.0812.13717.777126.46CATOM 975CE2PHEA143−12.236−0.11517.767134.57CATOM 976CZPHEA143−12.8870.92318.424127.66CATOM 977NVALA144−8.4790.71714.838126.56NATOM 978CAVALA144−7.420.0615.598121.08CATOM 979CVALA144−6.2911.04415.859120.24CATOM 980OVALA144−5.8181.18216.987122.27OATOM 981CBVALA144−6.85−1.15814.833126.95CATOM 982CG1VALA144−5.628−1.70215.561125.72CATOM 983CG2VALA144−7.917−2.23914.703125.69CATOM 984NGLUA145−5.8681.73714.807126.16NATOM 985CAGLUA145−4.7932.71314.927127.57CATOM 986CGLUA145−5.1293.7515.994123CATOM 987OGLUA145−4.2714.13716.786124.02OATOM 988CBGLUA145−4.5543.413.578132.73CATOM 989CGGLUA145−4.1562.43712.467136.91CATOM 990CDGLUA145−4.0123.11311.118147.48CATOM 991OE1GLUA145−3.7742.39810.121154.65OATOM 992OE2GLUA145−4.1344.35611.053150.54OATOM 993NHISA146−6.384.19516.016127.53NATOM 994CAHISA146−6.8115.18616.998128.45CATOM 995CHISA146−6.6624.65718.422130.82CATOM 996OHISA146−6.1775.36119.308130.33OATOM 997CBHISA146−8.2695.58116.746126.97CATOM 998CGHISA146−8.846.48717.795141.86CATOM 999ND1HISA146−9.9436.14918.55146.26NATOM 1000CD2HISA146−8.4637.71918.21141.59CATOM 1001CE1HISA146−10.2217.13519.385144.81CATOM 1002NE2HISA146−9.3388.09919.199144.64NATOM 1003NVALA147−7.0853.41618.635126.36NATOM 1004CAVALA147−72.78719.948128.68CATOM 1005CVALA147−5.5472.68120.392125.63CATOM 1006OVALA147−5.1943.05321.513130.06OATOM 1007CBVALA147−7.6131.36419.922130.25CATOM 1008CG1VALA147−7.4430.69121.275131.68CATOM 1009CG2VALA147−9.0821.4419.552128.52CATOM 1010NLEUA148−4.7062.17619.496124.96NATOM 1011CALEUA148−3.2911.99619.785122.36CATOM 1012CLEUA148−2.5513.29420.102123.21CATOM 1013OLEUA148−1.7853.35921.065125.14OATOM 1014CBLEUA148−2.6071.29418.604124.61CATOM 1015CGLEUA148−3.067−0.13618.299125.84CATOM 1016CD1LEUA148−2.392−0.65317.031132.25CATOM 1017CD2LEUA148−2.743−1.02819.485132.5CATOM 1018NASPA149−2.7924.33119.308130.04NATOM 1019CAASPA149−2.0945.59719.503131.04CATOM 1020CASPA149−2.6076.5520.577132.64CATOM 1021OASPA149−1.8127.23121.223131.78OATOM 1022CBASPA149−2.0226.37118.182134.75CATOM 1023CGASPA149−1.3975.56517.064139.08CATOM 1024OD1ASPA149−0.4334.81617.334139.89OATOM 1025OD2ASPA149−1.8645.69315.912142.34OATOM 1026NSERA150−3.9186.60520.784131.26NATOM 1027CASERA150−4.4487.55921.753132.41CATOM 1028CSERA150−5.2557.05322.947129.72CATOM 1029OSERA150−5.8347.8623.675128.94OATOM 1030CBSERA150−5.2798.60321.004133.53CATOM 1031OGSERA150−4.9438.61519.628144.93OATOM 1032NTHRA151−5.3045.74523.171127.55NATOM 1033CATHRA151−6.0745.24524.307130.47CATOM 1034CTHRA151−5.2994.24425.149131.69CATOM 1035OTHRA151−4.2143.80624.771126.93OATOM 1036CBTHRA151−7.3824.56523.855132.24CATOM 1037OG1THRA151−7.1033.22223.442127.89OATOM 1038CG2THRA151−8.0075.32722.693125.93CATOM 1039NASNA152−5.8743.89126.296136.03NATOM 1040CAASNA152−5.2642.93227.207139.43CATOM 1041CASNA152−5.9651.57927.085138.56CATOM 1042OASNA152−5.7170.66627.872138.39OATOM 1043CBASNA152−5.3533.43928.65144.95CATOM 1044CGASNA152−4.4844.66228.895151.63CATOM 1045OD1ASNA152−4.6535.69928.254157.64OATOM 1046ND2ASNA152−3.5474.54329.829158.7NATOM 1047NTHRA153−6.8451.4626.095130.68NATOM 1048CATHRA153−7.5790.22125.865127.53CATOM 1049CTHRA153−6.727−0.76925.076128.36CATOM 1050OTHRA153−6.225−0.44724.001129.97OATOM 1051CBTHRA153−8.8850.47625.076125.03CATOM 1052OG1THRA153−9.7271.37225.812128.71OATOM 1053CG2THRA153−9.633−0.82924.839124.2CATOM 1054NLYSA154−6.562−1.97225.615124.4NATOM 1055CALYSA154−5.778−2.99724.938123.02CATOM 1056CLYSA154−6.681−3.76723.976120.27CATOM 1057OLYSA154−7.858−3.99624.264123.07OATOM 1058CBLYSA154−5.138−3.92725.967123.06CATOM 1059CGLYSA154−4.199−3.18826.928123.56CATOM 1060CDLYSA154−3.211−4.13727.579131.59CATOM 1061CELYSA154−2.228−3.39528.478136.59CATOM 1062NZLYSA154−2.897−2.80729.672139.01NATOM 1063NLEUA155−6.127−4.16322.834118.01NATOM 1064CALEUA155−6.896−4.85521.804117.01CATOM 1065CLEUA155−6.543−6.31621.589121.32CATOM 1066OLEUA155−5.371−6.66721.458119.44OATOM 1067CBLEUA155−6.726−4.13820.464123.04CATOM 1068CGLEUA155−7.133−2.66920.361128.13CATOM 1069CD1LEUA155−6.743−2.13118.994133.07CATOM 1070CD2LEUA155−8.625−2.53520.58132.14CATOM 1071NILEA156−7.571−7.15821.549116.99NATOM 1072CAILEA156−7.396−8.57921.284115.27CATOM 1073CILEA156−8.145−8.84319.983114.39CATOM 1074OILEA156−9.363−8.63919.899115.67OATOM 1075CBILEA156−7.988−9.46522.403115.39CATOM 1076CG1ILEA156−7.238−9.21623.713118.69CATOM 1077CG2ILEA156−7.87−10.94222.011113.63CATOM 1078CD1ILEA156−7.848−9.91124.923120.56CATOM 1079NLEUA157−7.416−9.26718.959114.22NATOM 1080CALEUA157−8.03−9.54817.673113.11CATOM 1081CLEUA157−8.183−11.04817.497117.51CATOM 1082OLEUA157−7.215−11.7817.295117.11OATOM 1083CBLEUA157−7.193−8.94616.539114.57CATOM 1084CGLEUA157−6.995−7.4316.635118.97CATOM 1085CD1LEUA157−6.214−6.95215.413118.42CATOM 1086CD2LEUA157−8.343−6.72616.715121.58CATOM 1087NGLNA158−9.428−11.49417.589115.96NATOM 1088CAGLNA158−9.757−12.90117.474114.72CATOM 1089CGLNA158−9.865−13.37116.025114.75CATOM 1090OGLNA158−10.274−12.61615.144114.08OATOM 1091CBGLNA158−11.074−13.15518.212116.28CATOM 1092CGGLNA158−11.518−14.60118.245120.85CATOM 1093CDGLNA158−10.596−15.47619.067116.17CATOM 1094OE1GLNA158−10.085−16.48418.582120.65OATOM 1095NE2GLNA158−10.376−15.09320.321120.89NATOM 1096NASNA159−9.492−14.6315.8112.59NATOM 1097CAASNA159−9.548−15.27914.489113.19CATOM 1098CASNA159−8.535−14.74913.466112.01CATOM 1099OASNA159−8.771−14.80312.262113.88OATOM 1100CBASNA159−10.98−15.19513.934112.91CATOM 1101CGASNA159−11.325−16.35313.008114.54CATOM 1102OD1ASNA159−10.82−17.46913.172116.41OATOM 1103ND2ASNA159−12.212−16.10212.045111.08NATOM 1104NILEA160−7.419−14.23313.965115.33NATOM 1105CAILEA160−6.333−13.73913.117118.06CATOM 1106CILEA160−5.032−14.04513.853113.96CATOM 1107OILEA160−4.884−13.70215.022115.64OATOM 1108CBILEA160−6.434−12.21612.852120.53CATOM 1109CG1ILEA160−5.157−11.72812.15116.97CATOM 1110CG2ILEA160−6.646−11.47114.143124.07CATOM 1111CD1ILEA160−5.229−10.29611.666130.08CATOM 1112NTHRA161−4.099−14.70513.169113.57NATOM 1113CATHRA161−2.821−15.07613.77113.62CATOM 1114CTHRA161−1.664−14.60912.898117.43CATOM 1115OTHRA161−0.536−15.09813.02118.31OATOM 1116CBTHRA161−2.718−16.613.923118.1CATOM 1117OG1THRA161−2.994−17.21312.66119.62OATOM 1118CG2THRA161−3.721−17.10814.963124.52CATOM 1119NTHRA162−1.953−13.65112.029115.54NATOM 1120CATHRA162−0.963−13.12111.097113.43CATOM 1121CTHRA162−0.843−11.60711.286116.72CATOM 1122OTHRA162−1.614−10.83910.715115.06OATOM 1123CBTHRA162−1.387−13.4339.654116.72CATOM 1124OG1THRA162−2.676−12.8619.404116.24OATOM 1125CG2THRA162−1.474−14.9499.434115.71CATOM 1126NPROA1630.133−11.16312.097116.45NATOM 1127CAPROA1630.321−9.72912.35115.92CATOM 1128CPROA1630.372−8.84311.106121.74CATOM 1129OPROA1631.001−9.18210.102119.48OATOM 1130CBPROA1631.617−9.69313.15116.96CATOM 1131CGPROA1631.539−10.97913.945119.94CATOM 1132CDPROA1631.083−11.96512.891118.53CATOM 1133NVALA164−0.311−7.70511.189117.67NATOM 1134CAVALA164−0.362−6.7410.099118.87CATOM 1135CVALA1640.971−5.99210.064122.07CATOM 1136OVALA1641.343−5.34111.039120.17OATOM 1137CBVALA164−1.518−5.74410.327120.31CATOM 1138CG1VALA164−1.53−4.6929.234116.74CATOM 1139CG2VALA164−2.844−6.49810.364123.11CATOM 1140NARGA1651.685−6.0948.945122.66NATOM 1141CAARGA1652.988−5.4468.801121.67CATOM 1142CARGA1652.961−3.9379.032127.49CATOM 1143OARGA1653.841−3.3989.702124.62OATOM 1144CBARGA1653.582−5.7437.416123.08CATOM 1145CGARGA1653.994−7.2047.193126.66CATOM 1146CDARGA1654.44−7.4515.752126.89CATOM 1147NEARGA1654.715−8.8635.484126.88NATOM 1148CZARGA1655.776−9.5245.936125.45CATOM 1149NH1ARGA1656.682−8.9076.684132.31NATOM 1150NH2ARGA1655.928−10.8095.645128.17NATOM 1151NGLUA1661.957−3.2528.497123.06NATOM 1152CAGLUA1661.896−1.8058.677129.19CATOM 1153CGLUA1661.817−1.36610.136124.51CATOM 1154OGLUA1661.972−0.18410.434123.78OATOM 1155CBGLUA1660.735−1.2057.877128.74CATOM 1156CGGLUA166−0.587−1.9178.03143.37CATOM 1157CDGLUA166−1.686−1.2717.208150.05CATOM 1158OE1GLUA166−2.133−0.1657.576152.22OATOM 1159OE2GLUA166−2.095−1.8656.186160.61OATOM 1160NTRPA1671.584−2.30711.048124.37NATOM 1161CATRPA1671.514−1.97312.468119.89CATOM 1162CTRPA1672.741−2.45813.246118.79CATOM 1163OTRPA1672.711−2.53214.47121OATOM 1164CBTRPA1670.258−2.57213.111118.72CATOM 1165CGTRPA167−1.035−2.04112.573124.23CATOM 1166CD1TRPA167−1.245−0.82911.973118.86CATOM 1167CD2TRPA167−2.313−2.6912.621125.96CATOM 1168NE1TRPA167−2.572−0.68711.644124.62NATOM 1169CE2TRPA167−3.249−1.81312.031128.35CATOM 1170CE3TRPA167−2.758−3.92713.11128.27CATOM 1171CZ2TRPA167−4.605−2.13411.912126.08CATOM 1172CZ3TRPA167−4.108−4.24612.992122.72CATOM 1173CH2TRPA167−5.015−3.35112.397123.29CATOM 1174NASPA1683.82−2.77812.536121.78NATOM 1175CAASPA1685.037−3.26813.18121.94CATOM 1176CASPA1685.582−2.40314.315120.18CATOM 1177OASPA1686.191−2.9215.249125.98OATOM 1178CBASPA1686.15−3.47712.146126.61CATOM 1179CGASPA1685.949−4.72611.311132.95CATOM 1180OD1ASPA1685.375−5.70711.832130.02OATOM 1181OD2ASPA1686.383−4.73610.138134.77OATOM 1182NLYSA1695.368−1.09214.243124NATOM 1183CALYSA1695.876−0.215.278125.13CATOM 1184CLYSA1695.035−0.22816.546126.05CATOM 1185OLYSA1695.5020.14217.626123.48OATOM 1186CBLYSA1695.9711.23214.74127.65CATOM 1187CGLYSA1696.9191.37513.554129.93CATOM 1188CDLYSA1698.3250.90713.909138.16CATOM 1189CELYSA1699.2731.02112.722142.83CATOM 1190NZLYSA16910.6360.51113.05142.3NATOM 1191NHISA1703.793−0.67516.409123.54NATOM 1192CAHISA1702.886−0.76917.542127.48CATOM 1193CHISA1701.788−1.76717.2123.5CATOM 1194OHISA1700.756−1.4116.631125.02OATOM 1195CBHISA1702.2710.59517.862128.47CATOM 1196CGHISA1701.5630.63919.182135.44CATOM 1197ND1HISA1700.951.77619.66139.8NATOM 1198CD2HISA1701.384−0.31220.13137.39CATOM 1199CE1HISA1700.4261.52520.847139.12CATOM 1200NE2HISA1700.6750.26521.155138.81NATOM 1201NGLNA1712.039−3.02517.543123.46NATOM 1202CAGLNA1711.1−4.10617.284120.96CATOM 1203CGLNA1710.084−4.23818.407121.51CATOM 1204OGLNA1710.353−3.8719.553124.89OATOM 1205CBGLNA1711.853−5.43617.152122.08CATOM 1206CGGLNA1712.705−5.56915.9121.95CATOM 1207CDGLNA1711.875−5.76114.649123.21CATOM 1208OE1GLNA1710.644−5.7214.693120.38OATOM 1209NE2GLNA1712.545−5.97413.52118.1NATOM 1210NPROA172−1.109−4.75118.084118.4NATOM 1211CAPROA172−2.157−4.93619.091121.86CATOM 1212CPROA172−1.66−5.81820.239124.75CATOM 1213OPROA172−0.684−6.56120.096123.73OATOM 1214CBPROA172−3.27−5.61418.303119.69CATOM 1215CGPROA172−3.129−5.00316.939124.49CATOM 1216CDPROA172−1.627−5.00216.727118.87CATOM 1217NPHEA173−2.342−5.72721.374117.97NATOM 1218CAPHEA173−2.013−6.50622.56117.62CATOM 1219CPHEA173−1.934−7.99822.226117.83CATOM 1220OPHEA173−1.015−8.69522.663118.9OATOM 1221CBPHEA173−3.084−6.25223.629118.51CATOM 1222CGPHEA173−2.941−7.09524.87119.39CATOM 1223CD1PHEA173−1.852−6.93925.723117.98CATOM 1224CD2PHEA173−3.928−8.01825.209117.61CATOM 1225CE1PHEA173−1.751−7.68826.901119.9CATOM 1226CE2PHEA173−3.838−8.7726.38117.32CATOM 1227CZPHEA173−2.747−8.60527.229120.02CATOM 1228NLEUA174−2.892−8.49521.448116.34NATOM 1229CALEUA174−2.876−9.91221.1118.23CATOM 1230CLEUA174−3.657−10.30119.855115.55CATOM 1231OLEUA174−4.789−9.85519.659115.36OATOM 1232CBLEUA174−3.411−10.73822.277115.31CATOM 1233CGLEUA174−3.516−12.25422.069116.43CATOM 1234CD1LEUA174−2.12−12.86421.994117.64CATOM 1235CD2LEUA174−4.306−12.87823.219115.97CATOM 1236NTYRA175−3.033−11.11819.01117.43NATOM 1237CATYRA175−3.679−11.67117.822116.4CATOM 1238CTYRA175−3.852−13.11718.271114.21CATOM 1239OTYRA175−2.875−13.76818.651116.16OATOM 1240CBTYRA175−2.774−11.66916.584114.82CATOM 1241CGTYRA175−2.495−10.32515.943115.78CATOM 1242CD1TYRA175−1.451−9.52116.394117.77CATOM 1243CD2TYRA175−3.215−9.90714.824115.39CATOM 1244CE1TYRA175−1.121−8.3415.735114.81CATOM 1245CE2TYRA175−2.893−8.72214.157116.41CATOM 1246CZTYRA175−1.84−7.95314.619116.83CATOM 1247OHTYRA175−1.475−6.82513.918121.48OATOM 1248NVALA176−5.078−13.62118.249112.62NATOM 1249CAVALA176−5.313−14.98318.696114.02CATOM 1250CVALA176−6.3−15.73217.809113.57CATOM 1251OVALA176−7.249−15.15417.284114.26OATOM 1252CBVALA176−5.817−14.9720.161113.32CATOM 1253CG1VALA176−7.108−14.1620.262118.51CATOM 1254CG2VALA176−6.022−16.40120.671114.04CATOM 1255NGLYA177−6.053−17.02417.627112.53NATOM 1256CAGLYA177−6.943−17.83916.821115.6CATOM 1257CGLYA177−6.308−19.16516.443111.86CATOM 1258OGLYA177−5.385−19.63317.108113.58OATOM 1259NPHEA178−6.828−19.78115.386112.3NATOM 1260CAPHEA178−6.288−21.03314.873113.89CATOM 1261CPHEA178−5.879−20.68613.448114.22CATOM 1262OPHEA178−6.725−20.48112.575114.66OATOM 1263CBPHEA178−7.347−22.14714.912115.92CATOM 1264CGPHEA178−7.71−22.58216.305111.91CATOM 1265CD1PHEA178−8.66−21.88417.047111.8CATOM 1266CD2PHEA178−7.078−23.67116.886112.54CATOM 1267CE1PHEA178−8.975−22.2718.35112.14CATOM 1268CE2PHEA178−7.383−24.06518.19111.02CATOM 1269CZPHEA178−8.328−23.36918.922111.71CATOM 1270NASPA179−4.567−20.59313.239113.82NATOM 1271CAASPA179−4.006−20.19111.956113.23CATOM 1272CASPA179−4.668−20.7610.715113.52CATOM 1273OASPA179−4.634−21.96110.47115.48OATOM 1274CBASPA179−2.506−20.49211.915112.73CATOM 1275CGASPA179−1.812−19.77610.775116.11CATOM 1276OD1ASPA179−1.797−18.52610.778119.92OATOM 1277OD2ASPA179−1.301−20.469.87118.19OATOM 1278NHISA180−5.234−19.8649.913112.01NATOM 1279CAHISA180−5.93−20.2348.694112.81CATOM 1280CHISA180−5.049−20.9367.665115.18CATOM 1281OHISA180−5.476−21.9097.043114.45OATOM 1282CBHISA180−6.553−18.9828.077114.22CATOM 1283CGHISA180−7.433−18.2289.025113.67CATOM 1284ND1HISA180−8.631−18.7339.484114.04NATOM 1285CD2HISA180−7.274−17.0269.629116.03CATOM 1286CE1HISA180−9.172−17.87410.33115.66CATOM 1287NE2HISA180−8.369−16.8310.437115.66NATOM 1288NALAA181−3.828−20.4417.479115.09NATOM 1289CAALAA181−2.919−21.0426.506116.49CATOM 1290CALAA181−2.597−22.4896.87117.16CATOM 1291OALAA181−2.598−23.3646.008116.93OATOM 1292CBALAA181−1.628−20.2256.413118.69CATOM 1293NGLUA182−2.312−22.7298.146115.97NATOM 1294CAGLUA182−2.004−24.0758.618115.93CATOM 1295CGLUA182−3.19−25.018.406118.1CATOM 1296OGLUA182−3.038−26.097.837117.86OATOM 1297CBGLUA182−1.628−24.05410.103119.15CATOM 1298CGGLUA182−1.449−25.44110.707118.2CATOM 1299CDGLUA182−0.375−26.26710.013123.45CATOM 1300OE1GLUA182−0.433−27.51310.093124.15OATOM 1301OE2GLUA1820.536−25.6769.395123.59OATOM 1302NGLYA183−4.372−24.5948.855116.43NATOM 1303CAGLYA183−5.547−25.4348.688114.07CATOM 1304CGLYA183−5.815−25.7657.235116.61CATOM 1305OGLYA183−6.153−26.8996.894118.5OATOM 1306NSERA184−5.661−24.7676.37112.86NATOM 1307CASERA184−5.888−24.9454.952116.79CATOM 1308CSERA184−4.791−25.8134.335113.71CATOM 1309OSERA184−5.05−26.5693.395118.29OATOM 1310CBSERA184−5.961−23.5754.271117.31CATOM 1311OGSERA184−7.037−22.8134.814117.78OATOM 1312NARGA185−3.569−25.7194.854117.01NATOM 1313CAARGA185−2.497−26.5534.314121.78CATOM 1314CARGA185−2.766−28.0084.672120.69CATOM 1315OARGA185−2.527−28.9143.869117.12OATOM 1316CBARGA185−1.134−26.1344.869117.61CATOM 1317CGARGA185−0.532−24.9164.178126.97CATOM 1318CDARGA1850.956−24.8234.478129.24CATOM 1319NEARGA1851.202−24.645.902129.35NATOM 1320CZARGA1851.212−23.466.515124.02CATOM 1321NH1ARGA1850.998−22.3475.824124.47NATOM 1322NH2ARGA1851.424−23.3967.822123.17NATOM 1323NGLUA186−3.274−28.2325.879115.58NATOM 1324CAGLUA186−3.572−29.5886.319117.12CATOM 1325CGLUA186−4.655−30.1845.435118.12CATOM 1326OGLUA186−4.562−31.345.024119.52OATOM 1327CBGLUA186−4.002−29.5987.794118.77CATOM 1328CGGLUA186−2.829−29.3668.752120.64CATOM 1329CDGLUA186−3.213−29.43810.222122.25CATOM 1330OE1GLUA186−4.122−30.22110.576127.02OATOM 1331OE2GLUA186−2.586−28.71811.033124.42OATOM 1332NLEUA187−5.685−29.45.129118.59NATOM 1333CALEUA187−6.744−29.8964.265116.93CATOM 1334CLEUA187−6.22−30.1682.861118.44CATOM 1335OLEUA187−6.569−31.1742.249123.02OATOM 1336CBLEUA187−7.906−28.8974.216117.51CATOM 1337CGLEUA187−8.801−28.9095.459115.81CATOM 1338CD1LEUA187−9.747−27.7155.456116.62CATOM 1339CD2LEUA187−9.582−30.2155.498116.41CATOM 1340NALAA188−5.374−29.2742.359115.89NATOM 1341CAALAA188−4.807−29.4241.023117.53CATOM 1342CALAA188−3.983−30.6990.906121.63CATOM 1343OALAA188−4.021−31.383−0.113121.83OATOM 1344CBALAA188−3.949−28.2070.675119.13CATOM 1345NTHRA189−3.236−31.0121.955118.41NATOM 1346CATHRA189−2.413−32.2121.954119.12CATOM 1347CTHRA189−3.306−33.4381.876123.6CATOM 1348OTHRA189−3.009−34.3931.155122.7OATOM 1349CBTHRA189−1.558−32.2973.225121.31CATOM 1350OG1THRA189−0.663−31.1773.273126.07OATOM 1351CG2THRA189−0.75−33.5933.234122.89CATOM 1352NGLUA190−4.414−33.3972.607119.53NATOM 1353CAGLUA190−5.346−34.5172.622117.9CATOM 1354CGLUA190−5.978−34.7321.248123.63CATOM 1355OGLUA190−5.945−35.8410.721122.32OATOM 1356CBGLUA190−6.426−34.2813.68121.99CATOM 1357CGGLUA190−6.612−35.4364.647140.03CATOM 1358CDGLUA190−5.301−35.9345.234143.16CATOM 1359OE1GLUA190−4.52−35.1115.753146.91OATOM 1360OE2GLUA190−5.052−37.1555.178140.58OATOM 1361NPHEA191−6.553−33.6850.659117.94NATOM 1362CAPHEA191−7.15−33.837−0.662120.7CATOM 1363CPHEA191−6.091−34.282−1.668120.08CATOM 1364OPHEA191−6.387−35.019−2.608121.64OATOM 1365CBPHEA191−7.791−32.527−1.142121.33CATOM 1366CGPHEA191−9.134−32.241−0.521122.24CATOM 1367CD1PHEA191−9.229−31.7520.777119.73CATOM 1368CD2PHEA191−10.305−32.462−1.239124.01CATOM 1369CE1PHEA191−10.472−31.4861.355124.99CATOM 1370CE2PHEA191−11.557−32.199−0.67129.8CATOM 1371CZPHEA191−11.64−31.7090.629123.39CATOM 1372NGLYA192−4.858−33.83−1.462124.57NATOM 1373CAGLYA192−3.773−34.196−2.355124.68CATOM 1374CGLYA192−3.523−35.693−2.352129.36CATOM 1375OGLYA192−3.074−36.253−3.349133.55OATOM 1376NLYSA193−3.814−36.342−1.23123.03NATOM 1377CALYSA193−3.618−37.783−1.108132.95CATOM 1378CLYSA193−4.863−38.574−1.504131.59CATOM 1379OLYSA193−4.783−39.768−1.8132.2OATOM 1380CBLYSA193−3.214−38.1370.325132.47CATOM 1381CGLYSA193−1.835−37.6160.712139.23CATOM 1382CDLYSA193−1.414−38.0542.11142.31CATOM 1383CELYSA193−2.306−37.4543.183148.81CATOM 1384NZLYSA193−1.79−37.7444.551139.66NATOM 1385NPHEA194−6.009−37.904−1.52127.22NATOM 1386CAPHEA194−7.272−38.548−1.87125.28CATOM 1387CPHEA194−7.533−38.586−3.37124.24CATOM 1388OPHEA194−8.205−39.493−3.86128.73OATOM 1389CBPHEA194−8.446−37.824−1.199130.82CATOM 1390CGPHEA194−8.407−37.8440.304137.96CATOM 1391CD1PHEA194−9.183−36.951.034138.24CATOM 1392CD2PHEA194−7.616−38.7590.991140.72CATOM 1393CE1PHEA194−9.173−36.9642.427137.32CATOM 1394CE2PHEA194−7.598−38.7832.383142.12CATOM 1395CZPHEA194−8.378−37.8843.103144.62CATOM 1396NPHEA195−7.016−37.598−4.096122.39NATOM 1397CAPHEA195−7.237−37.526−5.536123.55CATOM 1398CPHEA195−5.956−37.488−6.361121.36CATOM 1399OPHEA195−4.914−37.043−5.889123.64OATOM 1400CBPHEA195−8.092−36.297−5.875121.36CATOM 1401CGPHEA195−9.435−36.29−5.198122.13CATOM 1402CD1PHEA195−9.618−35.624−3.989117.34CATOM 1403CD2PHEA195−10.51−36.972−5.757118.98CATOM 1404CE1PHEA195−10.852−35.638−3.345116.77CATOM 1405CE2PHEA195−11.751−36.994−5.12122.92CATOM 1406CZPHEA195−11.921−36.323−3.909119.22CATOM 1407NPROA196−6.028−37.959−7.616123.11NATOM 1408CAPROA196−4.886−37.992−8.536123.9CATOM 1409CPROA196−4.587−36.622−9.14126.64CATOM 1410OPROA196−5.4−35.704−9.041124.83OATOM 1411CBPROA196−5.338−38.992−9.591125.08CATOM 1412CGPROA196−6.801−38.698−9.689127.07CATOM 1413CDPROA196−7.209−38.591−8.231125CATOM 1414NLYSA197−3.424−36.49−9.771119.78NATOM 1415CALYSA197−3.037−35.229−10.39121.4CATOM 1416CLYSA197−4.097−34.778−11.397121CATOM 1417OLYSA197−4.748−35.602−12.046124.23OATOM 1418CBLYSA197−1.698−35.385−11.12122.86CATOM 1419CGLYSA197−0.577−35.996−10.298128.01CATOM 1420CDLYSA197−0.059−35.057−9.227137.14CATOM 1421CELYSA1971.163−35.652−8.535140.97CATOM 1422NZLYSA1971.773−34.725−7.539137.96NATOM 1423NHISA198−4.255−33.463−11.527120.67NATOM 1424CAHISA198−5.208−32.868−12.458121.14CATOM 1425CHISA198−6.684−33.068−12.115119CATOM 1426OHISA198−7.547−32.915−12.973121.53OATOM 1427CBHISA198−4.927−33.368−13.88126.34CATOM 1428CGHISA198−3.598−32.931−14.416128.55CATOM 1429ND1HISA198−3.321−31.621−14.744128.59NATOM 1430CD2HISA198−2.464−33.628−14.66132.71CATOM 1431CE1HISA198−2.074−31.53−15.169126.84CATOM 1432NE2HISA198−1.531−32.733−15.127130.2NATOM 1433NTHRA199−6.971−33.405−10.862121.58NATOM 1434CATHRA199−8.354−33.588−10.426122.81CATOM 1435CTHRA199−9.088−32.248−10.515122.54CATOM 1436OTHRA199−8.533−31.205−10.153121.75OATOM 1437CBTHRA199−8.419−34.109−8.967123.48CATOM 1438OG1THRA199−8.054−35.495−8.942122.06OATOM 1439CG2THRA199−9.823−33.952−8.387122.94CATOM 1440NTYRA200−10.322−32.285−11.015122.11NATOM 1441CATYRA200−11.151−31.082−11.154118.46CATOM 1442CTYRA200−11.84−30.759−9.832120.64CATOM 1443OTYRA200−12.371−31.65−9.163121.77OATOM 1444CBTYRA200−12.224−31.295−12.221121.25CATOM 1445CGTYRA200−11.761−31.126−13.651124.42CATOM 1446CD1TYRA200−10.46−31.447−14.033130.44CATOM 1447CD2TYRA200−12.646−30.684−14.634131.04CATOM 1448CE1TYRA200−10.052−31.332−15.361132.72CATOM 1449CE2TYRA200−12.251−30.569−15.961137.53CATOM 1450CZTYRA200−10.955−30.894−16.32138.48CATOM 1451OHTYRA200−10.568−30.787−17.64135.81OATOM 1452NTYRA201−11.836−29.485−9.458117.19NATOM 1453CATYRA201−12.485−29.072−8.217115.94CATOM 1454CTYRA201−12.968−27.637−8.311118.2CATOM 1455OTYRA201−12.602−26.905−9.225122.01OATOM 1456CBTYRA201−11.525−29.206−7.027118.25CATOM 1457CGTYRA201−10.439−28.152−6.952116.28CATOM 1458CD1TYRA201−10.496−27.128−6.005118.38CATOM 1459CD2TYRA201−9.345−28.18−7.822119.6CATOM 1460CE1TYRA201−9.489−26.159−5.922119.25CATOM 1461CE2TYRA201−8.332−27.213−7.751119.09CATOM 1462CZTYRA201−8.41−26.205−6.799120.08CATOM 1463OHTYRA201−7.425−25.235−6.735119.66OATOM 1464NSERA202−13.799−27.246−7.354118.69NATOM 1465CASERA202−14.323−25.89−7.29118CATOM 1466CSERA202−14.211−25.426−5.85117.48CATOM 1467OSERA202−14.15−26.239−4.928118.4OATOM 1468CBSERA202−15.782−25.839−7.743118.82CATOM 1469OGSERA202−15.885−25.946−9.153119.96OATOM 1470NVALA203−14.192−24.113−5.663116.27NATOM 1471CAVALA203−14.056−23.529−4.34116.11CATOM 1472CVALA203−15.202−22.595−3.972115.85CATOM 1473OVALA203−15.713−21.853−4.814116.15OATOM 1474CBVALA203−12.726−22.727−4.244115.09CATOM 1475CG1VALA203−12.675−21.89−2.949113.74CATOM 1476CG2VALA203−11.552−23.681−4.296116.96CATOM 1477NLEUA204−15.614−22.66−2.708115.2NATOM 1478CALEUA204−16.641−21.765−2.192114.55CATOM 1479CLEUA204−15.909−20.915−1.158115.72CATOM 1480OLEUA204−15.519−21.401−0.094114.19OATOM 1481CBLEUA204−17.784−22.542−1.532115.37CATOM 1482CGLEUA204−18.554−23.473−2.474114.39CATOM 1483CD1LEUA204−19.679−24.171−1.724117.12CATOM 1484CD2LEUA204−19.11−22.664−3.654118.15CATOM 1485NTYRA205−15.689−19.652−1.497111.91NATOM 1486CATYRA205−15.002−18.724−0.617112.25CATOM 1487CTYRA205−15.945−18.2310.477114.45CATOM 1488OTYRA205−17.121−18.5830.517114.1OATOM 1489CBTYRA205−14.548−17.491−1.402116.54CATOM 1490CGTYRA205−13.362−17.656−2.331117.04CATOM 1491CD1TYRA205−13.45−17.247−3.666119.34CATOM 1492CD2TYRA205−12.119−18.077−1.853117.71CATOM 1493CE1TYRA205−12.332−17.238−4.492119.38CATOM 1494CE2TYRA205−10.993−18.069−2.675119.42CATOM 1495CZTYRA205−11.108−17.642−3.992117.94CATOM 1496OHTYRA205−9.991−17.567−4.794122.41OATOM 1497NPHEA206−15.387−17.4091.355115.91NATOM 1498CAPHEA206−16.139−16.7622.427115.11CATOM 1499CPHEA206−16.567−15.4951.678117.76CATOM 1500OPHEA206−16.582−15.4870.441115.13OATOM 1501CBPHEA206−15.172−16.4113.568117.32CATOM 1502CGPHEA206−15.841−16.0344.87113.84CATOM 1503CD1PHEA206−16.73−16.9055.49115.21CATOM 1504CD2PHEA206−15.536−14.8295.501112.04CATOM 1505CE1PHEA206−17.304−16.5816.729114.95CATOM 1506CE2PHEA206−16.105−14.4956.738113.81CATOM 1507CZPHEA206−16.986−15.3717.351114.54CATOM 1508NSERA207−16.935−14.442.392117.68NATOM 1509CASERA207−17.257−13.1961.706116.62CATOM 1510CSERA207−15.873−12.661.323120.63CATOM 1511OSERA207−14.856−13.1751.8119.16OATOM 1512CBSERA207−17.992−12.2442.653117.18CATOM 1513OGSERA207−17.387−12.2343.934125.25OATOM 1514NGLUA208−15.806−11.6550.456118.7NATOM 1515CAGLUA208−14.508−11.1270.059118.24CATOM 1516CGLUA208−13.751−10.571.257119.21CATOM 1517OGLUA208−14.309−9.832.072126.49OATOM 1518CBGLUA208−14.669−10.038−1.004124.19CATOM 1519CGGLUA208−15.241−10.544−2.31129.67CATOM 1520CDGLUA208−15.208−9.496−3.405137.5CATOM 1521OE1GLUA208−14.099−9.056−3.774144.76OATOM 1522OE2GLUA208−16.292−9.115−3.894140.92OATOM 1523NGLYA209−12.48−10.9371.366119.32NATOM 1524CAGLYA209−11.678−10.4672.477116.34CATOM 1525CGLYA209−10.553−11.3932.907117.85CATOM 1526OGLYA209−10.118−12.2652.16118.94OATOM 1527NTYRA210−10.098−11.1934.14113.51NATOM 1528CATYRA210−8.997−11.9474.73113.39CATOM 1529CTYRA210−9.229−13.4594.813115.54CATOM 1530OTYRA210−8.38−14.2444.396115.4OATOM 1531CBTYRA210−8.714−11.3776.125118.02CATOM 1532CGTYRA210−7.718−12.1446.964116.31CATOM 1533CD1TYRA210−6.346−12.0716.709117.16CATOM 1534CD2TYRA210−8.147−12.928.038115.91CATOM 1535CE1TYRA210−5.425−12.7527.512116.7CATOM 1536CE2TYRA210−7.239−13.6048.844117.17CATOM 1537CZTYRA210−5.881−13.5158.58117.27CATOM 1538OHTYRA210−4.994−14.1749.402121.02OATOM 1539NILEA211−10.368−13.8695.36114.85NATOM 1540CAILEA211−10.666−15.2955.489113.83CATOM 1541CILEA211−10.59−164.134115.75CATOM 1542OILEA211−9.992−17.0724.007116.02OATOM 1543CBILEA211−12.069−15.5236.108115.81CATOM 1544CG1ILEA211−12.105−14.9877.542122.29CATOM 1545CG2ILEA211−12.413−17.0116.101118.97CATOM 1546CD1ILEA211−11.188−15.7198.51119.69CATOM 1547NSERA212−11.195−15.3983.118114.2NATOM 1548CASERA212−11.177−15.9731.779116.27CATOM 1549CSERA212−9.756−16.0321.24120.69CATOM 1550OSERA212−9.357−17.020.618117.48OATOM 1551CBSERA212−12.046−15.150.824118.05CATOM 1552OGSERA212−13.425−15.3971.029117.11OATOM 1553NASPA213−8.991−14.9731.477117.18NATOM 1554CAASPA213−7.615−14.9311.001117.05CATOM 1555CASPA213−6.734−15.9981.651119.12CATOM 1556OASPA213−6.08−16.7710.951124.38OATOM 1557CBASPA213−6.992−13.5491.248120.58CATOM 1558CGASPA213−7.622−12.4480.4122.19CATOM 1559OD1ASPA213−8.399−12.748−0.532121.27OATOM 1560OD2ASPA213−7.33−11.2630.67125.39OATOM 1561NVALA214−6.723−16.0572.983117.49NATOM 1562CAVALA214−5.876−17.023.69116.78CATOM 1563CVALA214−6.373−18.4613.791118.1CATOM 1564OVALA214−5.575−19.3664.037124.35OATOM 1565CBVALA214−5.515−16.5295.108119.66CATOM 1566CG1VALA214−4.713−15.2395.019129.56CATOM 1567CG2VALA214−6.77−16.3345.934121.99CATOM 1568NARGA215−7.672−18.6883.633113.99NATOM 1569CAARGA215−8.173−20.0653.667112.82CATOM 1570CARGA215−8.351−20.5962.253118.02CATOM 1571OARGA215−8.043−21.7591.97116.88OATOM 1572CBARGA215−9.514−20.1574.409112.31CATOM 1573CGARGA215−9.407−20.0695.917112.9CATOM 1574CDARGA215−10.755−20.3676.569111.35CATOM 1575NEARGA215−10.748−20.1588.012112.79NATOM 1576CZARGA215−11.834−20.2448.783111.76CATOM 1577NH1ARGA215−13.019−20.5268.25110.47NATOM 1578NH2ARGA215−11.731−20.07210.093112.46NATOM 1579NGLYA216−8.828−19.7351.361116.84NATOM 1580CAGLYA216−9.074−20.152−0.004116.24CATOM 1581CGLYA216−7.872−20.159−0.92120.71CATOM 1582OGLYA216−7.558−21.185−1.529118.26OATOM 1583NASPA217−7.189−19.027−1.019115.11NATOM 1584CAASPA217−6.046−18.956−1.913118.45CATOM 1585CASPA217−4.865−19.809−1.467122.11CATOM 1586OASPA217−4.068−20.244−2.301119.89OATOM 1587CBASPA217−5.661−17.494−2.14116.21CATOM 1588CGASPA217−6.789−16.708−2.795124.46CATOM 1589OD1ASPA217−7.504−17.299−3.639129.92OATOM 1590OD2ASPA217−6.965−15.514−2.48134.24OATOM 1591NTHRA218−4.766−20.079−0.169115.34NATOM 1592CATHRA218−3.686−20.9220.344118.75CATOM 1593CTHRA218−3.917−22.341−0.17119.52CATOM 1594OTHRA218−2.995−23.003−0.652118.56OATOM 1595CBTHRA218−3.675−20.9691.894121.24CATOM 1596OG1THRA218−3.32−19.6832.415123.49OATOM 1597CG2THRA218−2.675−22.0042.398125.09CATOM 1598NPHEA219−5.16−22.799−0.067117.19NATOM 1599CAPHEA219−5.523−24.141−0.505117.58CATOM 1600CPHEA219−5.316−24.3−2.008118.25CATOM 1601OPHEA219−4.697−25.261−2.458117OATOM 1602CBPHEA219−6.988−24.423−0.149115.8CATOM 1603CGPHEA219−7.456−25.797−0.533112.8CATOM 1604CD1PHEA219−7.326−26.8630.352118.51CATOM 1605CD2PHEA219−8.02−26.026−1.788113.71CATOM 1606CE1PHEA219−7.755−28.145−0.008114.53CATOM 1607CE2PHEA219−8.447−27.294−2.159112.72CATOM 1608CZPHEA219−8.315−28.359−1.265114.08CATOM 1609NILEA220−5.849−23.355−2.774115.59NATOM 1610CAILEA220−5.734−23.366−4.227116.56CATOM 1611CILEA220−4.27−23.384−4.661119.09CATOM 1612OILEA220−3.881−24.171−5.525120.67OATOM 1613CBILEA220−6.433−22.121−4.83119.13CATOM 1614CG1ILEA220−7.945−22.231−4.609114.55CATOM 1615CG2ILEA220−6.094−21.981−6.314119.66CATOM 1616CD1ILEA220−8.703−20.948−4.922120.52CATOM 1617NHISA221−3.46−22.522−4.056118.93NATOM 1618CAHISA221−2.041−22.446−4.396123.52CATOM 1619CHISA221−1.315−23.776−4.199127.23CATOM 1620OHISA221−0.613−24.24−5.096122.24OATOM 1621CBHISA221−1.349−21.369−3.557121.41CATOM 1622CGHISA2210.104−21.193−3.874132.45CATOM 1623ND1HISA2211.109−21.634−3.04140.06NATOM 1624CD2HISA2210.721−20.617−4.933138.06CATOM 1625CE1HISA2212.282−21.334−3.569136.27CATOM 1626NE2HISA2212.075−20.717−4.718137NATOM 1627NGLNA222−1.486−24.388−3.03122.59NATOM 1628CAGLNA222−0.812−25.649−2.735121.93CATOM 1629CGLNA222−1.277−26.785−3.635126.14CATOM 1630OGLNA222−0.472−27.519−4.202122.6OATOM 1631CBGLNA222−1.029−26.046−1.275126.35CATOM 1632CGGLNA222−0.216−27.266−0.868128.26CATOM 1633CDGLNA222−0.395−27.640.587120.59CATOM 1634OE1GLNA222−0.238−26.8051.477133.62OATOM 1635NE2GLNA222−0.718−28.9030.839131.66NATOM 1636NVALA223−2.588−26.926−3.754125.57NATOM 1637CAVALA223−3.19−27.959−4.575122.28CATOM 1638CVALA223−2.778−27.866−6.049126.12CATOM 1639OVALA223−2.513−28.881−6.701123.24OATOM 1640CBVALA223−4.726−27.879−4.404133.66CATOM 1641CG1VALA223−5.431−27.956−5.734135.86CATOM 1642CG2VALA223−5.18−28.973−3.458124.61CATOM 1643NASNA224−2.715−26.648−6.573124.06NATOM 1644CAASNA224−2.329−26.438−7.965126.77CATOM 1645CASNA224−0.828−26.666−8.165130.23CATOM 1646OASNA224−0.402−27.224−9.177130.96OATOM 1647CBASNA224−2.696−25.013−8.41127.93CATOM 1648CGASNA224−4.201−24.793−8.505135.93CATOM 1649OD1ASNA224−4.662−23.74−8.956138.28OATOM 1650ND2ASNA224−4.974−25.785−8.08128.46NATOM 1651NARGA225−0.036−26.245−7.185124.99NATOM 1652CAARGA2251.416−26.373−7.241130.13CATOM 1653CARGA2251.956−27.771−6.926133.65CATOM 1654OARGA2252.968−28.188−7.494135.75OATOM 1655CBARGA2252.047−25.34−6.297134.33CATOM 1656CGARGA2253.567−25.371−6.214145.02CATOM 1657CDARGA2254.035−26.043−4.933148.55CATOM 1658NEARGA2253.513−25.373−3.743154.69NATOM 1659CZARGA2253.758−25.761−2.495155.02CATOM 1660NH1ARGA2254.52−26.821−2.263161.63NATOM 1661NH2ARGA2253.237−25.09−1.476156.77NATOM 1662NASPA2261.287−28.5−6.038122.15NATOM 1663CAASPA2261.755−29.835−5.665126.67CATOM 1664CASPA2261.074−31.011−6.354129.67CATOM 1665OASPA2261.674−32.078−6.483131.37OATOM 1666CBASPA2261.642−30.047−4.153124.83CATOM 1667CGASPA2262.536−29.117−3.361136.65CATOM 1668OD1ASPA2263.549−28.651−3.92133.56OATOM 1669OD2ASPA2262.233−28.867−2.174133.14OATOM 1670NASNA227−0.169−30.833−6.786125.21NATOM 1671CAASNA227−0.892−31.928−7.425122.6CATOM 1672CASNA227−1.495−31.534−8.764119.12CATOM 1673OASNA227−2.253−32.298−9.357121.18OATOM 1674CBASNA227−2.007−32.423−6.503129.64CATOM 1675CGASNA227−1.617−32.395−5.04134.82CATOM 1676OD1ASNA227−1.235−33.411−4.465133.17OATOM 1677ND2ASNA227−1.714−31.22−4.429141.45NATOM 1678NASNA228−1.155−30.34−9.242117.63NATOM 1679CAASNA228−1.681−29.854−10.507120.48CATOM 1680CASNA228−3.195−30.005−10.616120.73CATOM 1681OASNA228−3.714−30.279−11.696123.6OATOM 1682CBASNA228−1.019−30.575−11.689121.55CATOM 1683CGASNA2280.472−30.313−11.774132.02CATOM 1684OD1ASNA2280.928−29.185−11.59128.46OATOM 1685ND2ASNA2281.238−31.355−12.068137.38NATOM 1686NPHEA229−3.912−29.837−9.505127.09NATOM 1687CAPHEA229−5.368−29.935−9.557124.24CATOM 1688CPHEA229−5.85−28.796−10.45120.7CATOM 1689OPHEA229−5.171−27.774−10.579129.19OATOM 1690CBPHEA229−5.989−29.798−8.162119.85CATOM 1691CGPHEA229−5.865−31.034−7.3121.69CATOM 1692CD1PHEA229−6.397−31.045−6.014120.46CATOM 1693CD2PHEA229−5.234−32.185−7.77122.54CATOM 1694CE1PHEA229−6.306−32.174−5.206121.78CATOM 1695CE2PHEA229−5.138−33.322−6.969121.22CATOM 1696CZPHEA229−5.675−33.317−5.685120.84CATOM 1697NGLUA230−7.015−28.967−11.065120.65NATOM 1698CAGLUA230−7.556−27.959−11.979120.42CATOM 1699CGLUA230−8.785−27.258−11.414119.12CATOM 1700OGLUA230−9.868−27.84−11.379120.89OATOM 1701CBGLUA230−7.933−28.618−13.309121.48CATOM 1702CGGLUA230−6.813−29.432−13.95133.34CATOM 1703CDGLUA230−5.71−28.569−14.526134.64CATOM 1704OE1GLUA230−4.673−29.127−14.944138.46OATOM 1705OE2GLUA230−5.876−27.335−14.566137.89OATOM 1706NLEUA231−8.616−26.008−10.989120.54NATOM 1707CALEUA231−9.719−25.227−10.428120.94CATOM 1708CLEUA231−10.716−24.875−11.526121.39CATOM 1709OLEUA231−10.362−24.245−12.521122.72OATOM 1710CBLEUA231−9.177−23.95−9.774119.08CATOM 1711CGLEUA231−10.192−22.984−9.154120.28CATOM 1712CD1LEUA231−10.943−23.676−8.028121.78CATOM 1713CD2LEUA231−9.462−21.762−8.623118.11CATOM 1714NGLNA232−11.966−25.284−11.339119.24NATOM 1715CAGLNA232−13.009−25.042−12.328122.43CATOM 1716CGLNA232−13.812−23.774−12.08123.25CATOM 1717OGLNA232−14.325−23.159−13.022122.45OATOM 1718CBGLNA232−13.945−26.247−12.384124.12CATOM 1719CGGLNA232−13.223−27.547−12.705122.32CATOM 1720CDGLNA232−12.417−27.454−13.991120.04CATOM 1721OE1GLNA232−12.973−27.248−15.071128.17OATOM 1722NE2GLNA232−11.102−27.597−13.876123.23NATOM 1723NSERA233−13.923−23.394−10.81121.5NATOM 1724CASERA233−14.654−22.194−10.423118.46CATOM 1725CSERA233−14.376−21.883−8.957123.65CATOM 1726OSERA233−14.029−22.777−8.186117.93OATOM 1727CBSERA233−16.159−22.398−10.624121.82CATOM 1728OGSERA233−16.678−23.361−9.713118.97OATOM 1729NALAA234−14.521−20.612−8.587121.27NATOM 1730CAALAA234−14.306−20.161−7.215119.24CATOM 1731CALAA234−15.3−19.034−6.957121.39CATOM 1732OALAA234−15.135−17.927−7.467124.14OATOM 1733CBALAA234−12.882−19.664−7.036119.85CATOM 1734NTYRA235−16.326−19.325−6.162119.07NATOM 1735CATYRA235−17.382−18.36−5.866118.33CATOM 1736CTYRA235−17.295−17.701−4.499120.07CATOM 1737OTYRA235−17.119−18.384−3.493116.02OATOM 1738CBTYRA235−18.753−19.04−5.94119.24CATOM 1739CGTYRA235−19.229−19.432−7.32123.46CATOM 1740CD1TYRA235−18.536−20.368−8.085127.99CATOM 1741CD2TYRA235−20.392−18.876−7.854131.96CATOM 1742CE1TYRA235−18.991−20.741−9.349133.26CATOM 1743CE2TYRA235−20.854−19.241−9.114131.89CATOM 1744CZTYRA235−20.149−20.172−9.856134.61CATOM 1745OHTYRA235−20.603−20.524−11.106136.49OATOM 1746NTYRA236−17.426−16.379−4.455118.52NATOM 1747CATYRA236−17.451−15.692−3.17116.5CATOM 1748CTYRA236−18.885−15.85−2.687114.98CATOM 1749OTYRA236−19.811−15.973−3.492119.61OATOM 1750CBTYRA236−17.092−14.208−3.309116.13CATOM 1751CGTYRA236−15.605−13.983−3.473117.08CATOM 1752CD1TYRA236−15.043−13.762−4.731119.78CATOM 1753CD2TYRA236−14.745−14.063−2.374116.51CATOM 1754CE1TYRA236−13.663−13.631−4.89122.05CATOM 1755CE2TYRA236−13.368−13.936−2.521121.69CATOM 1756CZTYRA236−12.83−13.722−3.782123.23CATOM 1757OHTYRA236−11.464−13.618−3.934127.48OATOM 1758NTHRA237−19.069−15.862−1.372115.47NATOM 1759CATHRA237−20.394−16.033−0.792115.3CATOM 1760CTHRA237−20.708−14.8990.174113.93CATOM 1761OTHRA237−19.92−13.9680.334117.49OATOM 1762CBTHRA237−20.472−17.349−0.004116.09CATOM 1763OG1THRA237−19.528−17.3061.073115.63OATOM 1764CG2THRA237−20.137−18.533−0.909116.06CATOM 1765NLYSA238−21.867−14.9940.814116.56NATOM 1766CALYSA238−22.279−141.797116.79CATOM 1767CLYSA238−22.012−14.5333.207119.04CATOM 1768OLYSA238−22.559−14.034.194121.08OATOM 1769CBLYSA238−23.761−13.6611.617117.82CATOM 1770CGLYSA238−24.062−13.0020.28126.13CATOM 1771CDLYSA238−25.529−12.6460.142133.16CATOM 1772CELYSA238−25.773−11.876−1.148139.64CATOM 1773NZLYSA238−24.959−10.626−1.195143.63NATOM 1774NALAA239−21.175−15.5673.28115.73NATOM 1775CAALAA239−20.768−16.1924.541114.78CATOM 1776CALAA239−21.866−16.9185.323117.65CATOM 1777OALAA239−21.67−17.2656.491118.08OATOM 1778CBALAA239−20.104−15.1445.435115.7CATOM 1779NTHRA240−23.002−17.1644.679117.41NATOM 1780CATHRA240−24.128−17.8445.314114.43CATOM 1781CTHRA240−24.388−19.24.679116.33CATOM 1782OTHRA240−23.89−19.5033.597116.02OATOM 1783CBTHRA240−25.428−17.0475.167116.81CATOM 1784OG1THRA240−25.757−16.9563.774118.44OATOM 1785CG2THRA240−25.279−15.655.757119.91CATOM 1786NLYSA241−25.193−20.0095.356113.94NATOM 1787CALYSA241−25.531−21.334.851116.08CATOM 1788CLYSA241−26.34−21.2243.559115.6CATOM 1789OLYSA241−26.093−21.9562.608115.43OATOM 1790CBLYSA241−26.325−22.1055.906118.05CATOM 1791CGLYSA241−26.679−23.5255.504118.18CATOM 1792CDLYSA241−27.398−24.2486.639119.65CATOM 1793CELYSA241−27.734−25.6726.253123.55CATOM 1794NZLYSA241−28.512−26.3567.321125.13NATOM 1795NGLNA242−27.3−20.3063.528117.58NATOM 1796CAGLNA242−28.128−20.1322.344117.51CATOM 1797CGLNA242−27.255−19.761.152116.59CATOM 1798OGLNA242−27.461−20.260.043116.96OATOM 1799CBGLNA242−29.181−19.0452.582115.63CATOM 1800CGGLNA242−30.133−18.8281.4123.08CATOM 1801CDGLNA242−30.898−20.0841.022126.2CATOM 1802OE1GLNA242−31.54−20.7141.864129.84OATOM 1803NE2GLNA242−30.836−20.453−0.254130.81NATOM 1804NSERA243−26.281−18.8841.385115.55NATOM 1805CASERA243−25.373−18.4560.325116.28CATOM 1806CSERA243−24.491−19.614−0.145118.99CATOM 1807OSERA243−24.202−19.731−1.333117.68OATOM 1808CBSERA243−24.507−17.2880.808121.34CATOM 1809OGSERA243−23.711−16.776−0.248124.84OATOM 1810NGLYA244−24.059−20.4680.782115.13NATOM 1811CAGLYA244−23.236−21.6050.389115.21CATOM 1812CGLYA244−24.035−22.547−0.492119.7CATOM 1813OGLYA244−23.53−23.107−1.465118.76OATOM 1814NTYRA245−25.3−22.726−0.135118.64NATOM 1815CATYRA245−26.217−23.572−0.883115.36CATOM 1816CTYRA245−26.393−22.984−2.288118.93CATOM 1817OTYRA245−26.208−23.675−3.293118.45OATOM 1818CBTYRA245−27.561−23.61−0.148120.07CATOM 1819CGTYRA245−28.726−24.15−0.945120.09CATOM 1820CD1TYRA245−28.869−25.515−1.182122.42CATOM 1821CD2TYRA245−29.691−23.287−1.459124.59CATOM 1822CE1TYRA245−29.952−26.008−1.912126.9CATOM 1823CE2TYRA245−30.773−23.765−2.187127.31CATOM 1824CZTYRA245−30.897−25.125−2.411127.74CATOM 1825OHTYRA245−31.968−25.592−3.137128.12OATOM 1826NASPA246−26.74−21.703−2.356119.45NATOM 1827CAASPA246−26.938−21.048−3.647121.2CATOM 1828CASPA246−25.693−21.119−4.53123.49CATOM 1829OASPA246−25.79−21.414−5.721120.72OATOM 1830CBASPA246−27.339−19.578−3.462118.42CATOM 1831CGASPA246−28.719−19.411−2.844118.12CATOM 1832OD1ASPA246−29.582−20.29−3.044123.86OATOM 1833OD2ASPA246−28.941−18.384−2.166125.93OATOM 1834NALAA247−24.528−20.853−3.944117.77NATOM 1835CAALAA247−23.269−20.868−4.684117.2CATOM 1836CALAA247−22.892−22.259−5.179120.3CATOM 1837OALAA247−22.375−22.408−6.289119.2OATOM 1838CBALAA247−22.15−20.299−3.814118.5CATOM 1839NALAA248−23.136−23.274−4.355117.87NATOM 1840CAALAA248−22.818−24.645−4.739120.1CATOM 1841CALAA248−23.661−25.06−5.939122.85CATOM 1842OALAA248−23.161−25.701−6.862120.7OATOM 1843CBALAA248−23.068−25.596−3.572119.88CATOM 1844NLYSA249−24.941−24.694−5.92117.73NATOM 1845CALYSA249−25.847−25.03−7.015118.02CATOM 1846CLYSA249−25.425−24.335−8.295122.44CATOM 1847OLYSA249−25.437−24.934−9.372122.66OATOM 1848CBLYSA249−27.28−24.623−6.672121.97CATOM 1849CGLYSA249−27.925−25.488−5.611123.17CATOM 1850CDLYSA249−29.371−25.088−5.369136.08CATOM 1851CELYSA249−30.233−25.32−6.603140.98CATOM 1852NZLYSA249−31.66−24.972−6.349144.01NATOM 1853NALAA250−25.057−23.066−8.177118.6NATOM 1854CAALAA250−24.636−22.301−9.342121.92CATOM 1855CALAA250−23.36−22.905−9.914126.99CATOM 1856OALAA250−23.24−23.115−11.123127.31OATOM 1857CBALAA250−24.4−20.848−8.952121.55CATOM 1858NSERA251−22.412−23.196−9.033120.13NATOM 1859CASERA251−21.14−23.764−9.448120.05CATOM 1860CSERA251−21.299−25.102−10.153120.99CATOM 1861OSERA251−20.69−25.337−11.195123.22OATOM 1862CBSERA251−20.218−23.939−8.242122.59CATOM 1863OGSERA251−19.002−24.543−8.643122OATOM 1864NLEUA252−22.12−25.975−9.584122.67NATOM 1865CALEUA252−22.341−27.294−10.164119.88CATOM 1866CLEUA252−23.153−27.251−11.453124.56CATOM 1867OLEUA252−23.055−28.155−12.281124.24OATOM 1868CBLEUA252−23.013−28.206−9.135123.48CATOM 1869CGLEUA252−22.077−28.549−7.971124.2CATOM 1870CD1LEUA252−22.857−29.19−6.842125.68CATOM 1871CD2LEUA252−20.969−29.476−8.468121.66CATOM 1872NALAA253−23.953−26.204−11.626124.63NATOM 1873CAALAA253−24.758−26.074−12.837120.46CATOM 1874CALAA253−23.846−25.799−14.028126.77CATOM 1875OALAA253−24.077−26.299−15.128132.48OATOM 1876CBALAA253−25.772−24.946−12.679125.99CATOM 1877NLYSA254−22.801−25.012−13.797125.67NATOM 1878CALYSA254−21.856−24.663−14.849123.54CATOM 1879CLYSA254−20.638−25.586−14.904128.83CATOM 1880OLYSA254−19.981−25.686−15.939126.92OATOM 1881CDLYSA254−21.399−23.21−14.675128.32CATOM 1882CGLYSA254−22.376−22.177−15.234143.54CATOM 1883CDLYSA254−23.783−22.351−14.676148.51CATOM 1884CELYSA254−24.777−21.441−15.388145.62CATOM 1885NZLYSA254−26.169−21.642−14.897144.54NATOM 1886NHISA255−20.347−26.265−13.798123.15NATOM 1887CAHISA255−19.194−27.167−13.73123.69CATOM 1888CHISA255−19.521−28.44−12.954125.42CATOM 1889OHISA255−19.017−28.649−11.849125.23OATOM 1890CBHISA255−18.017−26.468−13.044121.64CATOM 1891CGHISA255−17.585−25.203−13.717127.2CATOM 1892ND1HISA255−16.911−25.193−14.918131.93NATOM 1893CD2HISA255−17.733−23.906−13.356130.72CATOM 1894CE1HISA255−16.661−23.944−15.269132.6CATOM 1895NE2HISA255−17.15−23.144−14.339130.64NATOM 1896NPROA256−20.362−29.315−13.525123.06NATOM 1897CAPROA256−20.736−30.564−12.856120.31CATOM 1898CPROA256−19.625−31.613−12.791124.27CATOM 1899OPROA256−19.704−32.556−12.005121.6OATOM 1900CBPROA256−21.94−31.037−13.669127.35CATOM 1901CGPROA256−21.608−30.568−15.042123.67CATOM 1902CDPROA256−21.082−29.165−14.803124.57CATOM 1903NASPA257−18.588−31.442−13.606122.47NATOM 1904CAASPA257−17.482−32.391−13.637124.55CATOM 1905CASPA257−16.382−32.097−12.621126.55CATOM 1906OASPA257−15.222−31.906−12.986132.87OATOM 1907CBASPA257−16.872−32.443−15.041126.6CATOM 1908CGASPA257−16.376−31.088−15.511142CATOM 1909OD1ASPA257−15.706−31.032−16.564150.11OATOM 1910OD2ASPA257−16.66−30.078−14.831145.91OATOM 1911NVALA258−16.751−32.045−11.347122.39NATOM 1912CAVALA258−15.778−31.811−10.29120.32CATOM 1913CVALA258−15.835−33−9.343118.99CATOM 1914OVALA258−16.876−33.652−9.214120.68OATOM 1915CBVALA258−16.073−30.519−9.503123.6CATOM 1916CG1VALA258−15.857−29.31−10.396122.59CATOM 1917CG2VALA258−17.495−30.552−8.961123.13CATOM 1918NASPA259−14.715−33.297−8.696117.58NATOM 1919CAASPA259−14.676−34.424−7.778122.44CATOM 1920CASPA259−14.794−33.983−6.331118.31CATOM 1921OASPA259−15.098−34.79−5.45118.32OATOM 1922CBASPA259−13.403−35.243−7.992118.89CATOM 1923CGASPA259−13.373−35.916−9.351124.05CATOM 1924OD1ASPA259−14.459−36.244−9.872130.29OATOM 1925OD2ASPA259−12.269−36.124−9.89132.89OATOM 1926NPHEA260−14.556−32.7−6.083118.76NATOM 1927CAPHEA260−14.686−32.175−4.735119.36CATOM 1928CPHEA260−14.851−30.67−4.749116.27CATOM 1929OPHEA260−14.545−30.001−5.739117.71OATOM 1930CBPHEA260−13.482−32.589−3.861115.76CATOM 1931CGPHEA260−12.213−31.82−4.124115.8CATOM 1932CD1PHEA260−11.979−30.59−3.5116.23CATOM 1933CD2PHEA260−11.219−32.357−4.934117.32CATOM 1934CE1PHEA260−10.769−29.916−3.674119.02CATOM 1935CE2PHEA260−10.004−31.691−5.117119.52CATOM 1936CZPHEA260−9.778−30.469−4.482119.39CATOM 1937NILEA261−15.382−30.16−3.646117.38NATOM 1938CAILEA261−15.586−28.737−3.454114.51CATOM 1939CILEA261−14.916−28.384−2.137116.16CATOM 1940OILEA261−15.156−29.037−1.111116.95OATOM 1941CBILEA261−17.09−28.383−3.345117.85CATOM 1942CG1ILEA261−17.771−28.575−4.698118.47CATOM 1943CG2ILEA261−17.258−26.945−2.847116.57CATOM 1944CD1ILEA261−19.274−28.359−4.671119.47CATOM 1945NTYRA262−14.061−27.368−2.172116.12NATOM 1946CATYRA262−13.372−26.895−0.98112.03CATOM 1947CTYRA262−14.132−25.678−0.479115.17CATOM 1948OTYRA262−14.29−24.69−1.208115.03OATOM 1949CBTYRA262−11.927−26.5−1.306114.1CATOM 1950CGTYRA262−11.204−25.852−0.141113.6CATOM 1951CD1TYRA262−10.837−26.5970.98112.65CATOM 1952CD2TYRA262−10.893−24.491−0.159117.31CATOM 1953CE1TYRA262−10.178−26.0112.054115.07CATOM 1954CE2TYRA262−10.234−23.8930.91115.67CATOM 1955CZTYRA262−9.876−24.6582.013115.98CATOM 1956OHTYRA262−9.199−24.0823.062116.55OATOM 1957NALAA263−14.617−25.7650.757113.19NATOM 1958CAALAA263−15.358−24.6721.382114.32CATOM 1959CALAA263−14.46−23.9732.39113.42CATOM 1960OALAA263−13.688−24.6173.102115.5OATOM 1961CBALAA263−16.605−25.2062.073112.67CATOM 1962NCYSA264−14.567−22.652.453111.93NATOM 1963CACYSA264−13.739−21.8613.353112.55CATOM 1964CCYSA264−14.318−21.5744.736111.89CATOM 1965OCYSA264−13.67−20.9125.544113.41OATOM 1966CBCYSA264−13.372−20.5322.69113.91CATOM 1967SGCYSA264−12.252−20.6881.258115.73SATOM 1968NSERA265−15.524−22.0595.019112.82NATOM 1969CASERA265−16.121−21.8036.325111.64CATOM 1970CSERA265−17.256−22.7666.643111.07CATOM 1971OSERA265−17.86−23.365.749112.39OATOM 1972CBSERA265−16.63−20.3626.406114.23CATOM 1973OGSERA265−17.696−20.1525.497115.66OATOM 1974NTHRA266−17.547−22.8887.934113.84NATOM 1975CATHRA266−18.586−23.7788.424112.77CATOM 1976CTHRA266−19.97−23.6247.801112.08CATOM 1977OTHRA266−20.477−24.5547.175112.54OATOM 1978CBTHRA266−18.729−23.6389.951113.01CATOM 1979OG1THRA266−17.509−24.05610.576112.35OATOM 1980CG2THRA266−19.874−24.49210.472112.67CATOM 1981NASPA267−20.581−22.4577.967114.55NATOM 1982CAASPA267−21.932−22.2487.451112.46CATOM 1983CASPA267−22.018−22.5055.957112.08CATOM 1984OASPA267−22.969−23.1235.477113.92OATOM 1985CBASPA267−22.407−20.8287.776114.59CATOM 1986CGASPA267−22.603−20.6059.266117.72CATOM 1987OD1ASPA267−21.831−21.1910.053115.68OATOM 1988OD2ASPA267−23.513−19.8369.648115.18OATOM 1989NVALA268−21.014−22.0375.226113.49NATOM 1990CAVALA268−20.99−22.2183.785115.16CATOM 1991CVALA268−20.918−23.73.414112.66CATOM 1992OVALA268−21.652−24.162.535114.4OATOM 1993CBVALA268−19.813−21.433.17114.33CATOM 1994CG1VALA268−19.57−21.8621.721115.08CATOM 1995CG2VALA268−20.12−19.9393.243115.9CATOM 1996NALAA269−20.055−24.4564.088112.39NATOM 1997CAALAA269−19.936−25.8813.8114.33CATOM 1998CALAA269−21.24−26.6274.081114.48CATOM 1999OALAA269−21.629−27.5123.324113.88OATOM 2000CBALAA269−18.798−26.4954.617112.63CATOM 2001NLEUA270−21.919−26.2755.169115.58NATOM 2002CALEUA270−23.171−26.9495.502114.04CATOM 2003CLEUA270−24.24−26.6434.459115.09CATOM 2004OLEUA270−25.11−27.4684.199115.98OATOM 2005CBLEUA270−23.643−26.5396.897114.14CATOM 2006CGLEUA270−22.682−27.0067.998115.91CATOM 2007CD1LEUA270−23.131−26.4359.334118.11CATOM 2008CD2LEUA270−22.619−28.5388.027117.44CATOM 2009NGLYA271−24.164−25.4583.861117.61NATOM 2010CAGLYA271−25.116−25.1022.821118.57CATOM 2011CGLYA271−24.807−25.9331.585117.14CATOM 2012OGLYA271−25.711−26.4150.894116.02OATOM 2013NALAA272−23.52−26.1021.301116.25NATOM 2014CAALAA272−23.098−26.8950.151117.87CATOM 2015CALAA272−23.577−28.3320.318118.63CATOM 2016OALAA272−23.987−28.967−0.651119.06OATOM 2017CBALAA272−21.586−26.8610.009116.18CATOM 2018NVALA273−23.521−28.8441.547115.69NATOM 2019CAVALA273−23.982−30.2051.823118.89CATOM 2020CVALA273−25.427−30.3651.342119.34CATOM 2021OVALA273−25.752−31.3230.641119.61OATOM 2022CBVALA273−23.916−30.533.339117.8CATOM 2023CG1VALA273−24.706−31.7933.642116.77CATOM 2024CG2VALA273−22.462−30.7093.775116.64CATOM 2025NASPA274−26.288−29.4281.73116.2NATOM 2026CAASPA274−27.69−29.4681.324119.56CATOM 2027CASPA274−27.825−29.458−0.199119.92CATOM 2028OASPA274−28.678−30.144−0.754120.58OATOM 2029CBASPA274−28.458−28.2771.91121.4CATOM 2030CGASPA274−28.684−28.4053.403120.04CATOM 2031OD1ASPA274−28.468−29.5113.944126.46OATOM 2032OD2ASPA274−29.093−27.4024.034123.76OATOM 2033NALAA275−26.984−28.674−0.868121.12NATOM 2034CAALAA275−27.022−28.588−2.324120.03CATOM 2035CALAA275−26.675−29.935−2.95121.17CATOM 2036OALAA275−27.365−30.405−3.857121.89OATOM 2037CBALAA275−26.054−27.517−2.815115.02CATOM 2038NLEUA276−25.605−30.558−2.465117.73NATOM 2039CALEUA276−25.184−31.851−2.99117.95CATOM 2040CLEUA276−26.281−32.895−2.82121.59CATOM 2041OLEUA276−26.489−33.734−3.69121.95OATOM 2042CBLEUA276−23.911−32.323−2.284115.72CATOM 2043CGLEUA276−22.648−31.513−2.583117.17CATOM 2044CD1LEUA276−21.476−32.101−1.823119.85CATOM 2045CD2LEUA276−22.365−31.525−4.079119.58CATOM 2046NALAA277−26.98−32.836−1.693119NATOM 2047CAALAA277−28.059−33.777−1.414122CATOM 2048CALAA277−29.205−33.587−2.405124CATOM 2049OALAA277−29.739−34.552−2.951128.72OATOM 2050CBALAA277−28.561−33.5770.008122.94CATOM 2051NGLUA278−29.579−32.333−2.626117.87NATOM 2052CAGLUA278−30.66−32.005−3.544124.52CATOM 2053CGLUA278−30.332−32.439−4.972127.05CATOM 2054OGLUA278−31.186−32.976−5.678123.88OATOM 2055CBGLUA278−30.91−30.501−3.508118.92CATOM 2056CGGLUA278−32.025−30.017−4.413129.69CATOM 2057CDGLUA278−32.202−28.514−4.325134.01CATOM 2058OE1GLUA278−32.397−28.01−3.198130.96OATOM 2059OE2GLUA278−32.145−27.839−5.375133.13OATOM 2060NLEUA279−29.092−32.203−5.388125.91NATOM 2061CALEUA279−28.654−32.553−6.735121.83CATOM 2062CLEUA279−28.282−34.02−6.876123.53CATOM 2063OLEUA279−27.961−34.48−7.971124.17OATOM 2064CBLEUA279−27.452−31.699−7.137123.78CATOM 2065CGLEUA279−27.676−30.195−7.264125.04CATOM 2066CD1LEUA279−26.371−29.522−7.649125.13CATOM 2067CD2LEUA279−28.748−29.926−8.306126.56CATOM 2068NGLYA280−28.317−34.752−5.769119.96NATOM 2069CAGLYA280−27.963−36.158−5.812126.19CATOM 2070CGLYA280−26.511−36.363−6.2125.19CATOM 2071OGLYA280−26.178−37.315−6.903127.23OATOM 2072NARGA281−25.641−35.463−5.748123.08NATOM 2073CAARGA281−24.218−35.562−6.052124.8CATOM 2074CARGA281−23.386−35.85−4.806127.52CATOM 2075OARGA281−22.375−35.188−4.555125.95OATOM 2076CBARGA281−23.719−34.276−6.725123.78CATOM 2077CGARGA281−24.221−34.066−8.152128.9CATOM 2078CDARGA281−23.882−35.255−9.049125.69CATOM 2079NEARGA281−22.445−35.512−9.129127.28NATOM 2080CZARGA281−21.578−34.748−9.787131.82CATOM 2081NH1ARGA281−21.992−33.67−10.438129.13NATOM 2082NH2ARGA281−20.288−35.058−9.785132.18NATOM 2083NGLUA282−23.809−36.847−4.034126.79NATOM 2084CAGLUA282−23.098−37.229−2.819128.65CATOM 2085CGLUA282−21.688−37.725−3.135130.27CATOM 2086OGLUA282−20.863−37.876−2.235132.37OATOM 2087CBGLUA282−23.854−38.332−2.072135.26CATOM 2088CGGLUA282−25.2−37.931−1.484135.32CATOM 2089CDGLUA282−26.282−37.746−2.531141.31CATOM 2090OE1GLUA282−26.14−38.286−3.648134.68OATOM 2091OE2GLUA282−27.289−37.072−2.226146.37OATOM 2092NASPA283−21.418−37.988−4.41126.81NATOM 2093CAASPA283−20.105−38.467−4.832126.7CATOM 2094CASPA283−19.04−37.394−4.647126.49CATOM 2095OASPA283−17.862−37.698−4.455125.26OATOM 2096CDASPA283−20.137−38.888−6.305130.53CATOM 2097CGASPA283−20.531−37.75−7.229126.7CATOM 2098OD1ASPA283−21.672−37.257−7.113130.7OATOM 2099OD2ASPA283−19.701−37.343−8.069131.73OATOM 2100NILEA284−19.462−36.138−4.711122.63NATOM 2101CAILEA284−18.548−35.015−4.559120.55CATOM 2102CILEA284−18.153−34.826−3.099118.99CATOM 2103OILEA284−19.009−34.689−2.231120.76OATOM 2104CBILEA284−19.19−33.718−5.082118.25CATOM 2105CG1ILEA284−19.483−33.858−6.578123.09CATOM 2106CG2ILEA284−18.265−32.532−4.828119.88CATOM 2107CD1ILEA284−20.182−32.663−7.188124.45CATOM 2108NMETA285−16.849−34.827−2.842117.42NATOM 2109CAMETA285−16.326−34.657−1.497118.46CATOM 2110CMETA285−16.438−33.187−1.107116.71CATOM 2111OMETA285−16.248−32.299−1.946118.03OATOM 2112CBMETA285−14.856−35.106−1.436121.43CATOM 2113CGMETA285−14.28−35.198−0.025123.38CATOM 2114SDMETA285−12.593−35.8920.018130.115ATOM 2115CEMETA285−11.83−34.8871.262140.63CATOM 2116NILEA286−16.755−32.9450.162117.64NATOM 2117CAILEA286−16.9−31.5910.702115.84CATOM 2118CILEA286−16.284−31.5542.103115.37CATOM 2119OILEA286−16.425−32.4942.886115.45OATOM 2120CBILEA286−18.402−31.1780.776117.46CATOM 2121CG1ILEA286−18.548−29.7861.392119.87CATOM 2122CG2ILEA286−19.185−32.1891.604121.71CATOM 2123CD1ILEA286−18.116−28.6680.488121.75CATOM 2124NASNA287−15.594−30.4652.417113.66NATOM 2125CAASNA287−14.958−30.3093.717112.69CATOM 2126CASNA287−15.653−29.264.574114.73CATOM 2127OASNA287−16.383−28.4064.073114.38OATOM 2128CDASNA287−13.519−29.8313.545113.83CATOM 2129CGASNA287−13.454−28.4342.944114.03CATOM 2130OD1ASNA287−13.784−28.2491.774114.61OATOM 2131ND2ASNA287−13.053−27.4453.749112.29NATOM 2132NGLYA288−15.388−29.3365.872115.19NATOM 2133CAGLYA288−15.878−28.3456.806113.38CATOM 2134CGLYA288−14.601−27.5647.119112.94CATOM 2135OGLYA288−13.534−27.8766.581115.21OATOM 2136NTRPA289−14.696−26.5357.953110.62NATOM 2137CATRPA289−13.52−25.7618.318110.96CATOM 2138CTRPA289−13.713−25.2669.747112.26CATOM 2139OTRPA289−14.395−24.279.99113.99OATOM 2140CDTRPA289−13.325−24.577.351113.07CATOM 2141CGTRPA289−11.868−24.2197.121111.42CATOM 2142CD1TRPA289−11.175−24.2995.935113.14CATOM 2143CD2TRPA289−10.919−23.7788.106111.88CATOM 2144NE1TRPA289−9.864−23.9386.129114.65NATOM 2145CE2TRPA289−9.676−23.6167.449112.37CATOM 2146CE3TRPA289−10.997−23.5059.48111.62CATOM 2147CZ2TRPA289−8.523−23.1918.121113.81CATOM 2148CZ3TRPA289−9.842−23.0810.15110.35CATOM 2149CH2TRPA289−8.624−22.939.464113.72CATOM 2150NGLYA290−13.144−25.98910.709113.17NATOM 2151CAGLYA290−13.281−25.57112.092112.8CATOM 2152CGLYA290−13.601−26.69813.058112.77CATOM 2153OGLYA290−13.055−26.75114.155114.31OATOM 2154NGLYA291−14.51−27.58412.67113.89NATOM 2155CAGLYA291−14.847−28.70213.537113.81CATOM 2156CGLYA291−15.687−28.40914.764115.65CATOM 2157OGLYA291−15.443−28.98715.83115OATOM 2158NGLYA292−16.661−27.51214.627115.19NATOM 2159CAGLYA292−17.557−27.19815.724113.61CATOM 2160CGLYA292−18.619−28.28615.812112.33CATOM 2161OGLYA292−18.613−29.21515.005115.86OATOM 2162NSERA293−19.531−28.16816.773114.29NATOM 2163CASERA293−20.565−29.1816.97115.42CATOM 2164CSERA293−21.408−29.51815.747115.81CATOM 2165OSERA293−21.66−30.69715.484118.39OATOM 2166CBSERA293−21.468−28.77718.13115.96CATOM 2167OGSERA293−20.735−28.79419.342119.35OATOM 2168NALAA294−21.837−28.5114.986115.01NATOM 2169CAALAA294−22.643−28.79813.799114.12CATOM 2170CALAA294−21.82−29.5812.781114.94CATOM 2171OALAA294−22.321−30.50712.153115.05OATOM 2172CBALAA294−23.175−27.50613.179114.03CATOM 2173NGLUA295−20.551−29.21512.609113NATOM 2174CAGLUA295−19.705−29.9411.668113.11CATOM 2175CGLUA295−19.473−31.38412.101112.91CATOM 2176OGLUA295−19.53−32.29511.282116.62OATOM 2177CBGLUA295−18.349−29.25111.501113.81CATOM 2178CGGLUA295−18.422−27.96310.698112.15CATOM 2179CDGLUA295−17.069−27.51810.196113.93CATOM 2180OE1GLUA295−17−26.4269.598114.13OATOM 2181OE2GLUA295−16.075−28.25510.385113.75OATOM 2182NLEUA296−19.204−31.5913.386117.28NATOM 2183CALEUA296−18.952−32.93913.877117.81CATOM 2184CLEUA296−20.183−33.82513.711116.46CATOM 2185OLEUA296−20.059−35.00213.384118.99OATOM 2186CBLEUA296−18.499−32.88615.338115.22CATOM 2187CGLEUA296−17.16−32.15515.523118.78CATOM 2188CD1LEUA296−16.81−32.09517.006117.26CATOM 2189CD2LEUA296−16.063−32.86214.738119.24CATOM 2190NASPA297−21.365−33.25913.926116.82NATOM 2191CAASPA297−22.589−34.03213.744118.32CATOM 2192CASPA297−22.686−34.43212.271123.81CATOM 2193OASPA297−23.038−35.56711.946121.5OATOM 2194CBASPA297−23.823−33.21214.133119.92CATOM 2195CGASPA297−23.988−33.06615.639124.81CATOM 2196OD1ASPA297−23.258−33.74116.399126.16OATOM 2197OD2ASPA297−24.859−32.28216.064124.74OATOM 2198NALAA298−22.358−33.511.376118.89NATOM 2199CAALAA298−22.417−33.7819.943117.45CATOM 2200CALAA298−21.382−34.8369.555116.12CATOM 2201OALAA298−21.629−35.6728.683119.59OATOM 2202CBALAA298−22.195−32.4929.143115.13CATOM 2203NILEA299−20.219−34.78810.201117.92NATOM 2204CAILEA299−19.151−35.7539.946118.88CATOM 2205CILEA299−19.621−37.1610.314117.06CATOM 2206OILEA299−19.482−38.1019.528121.72OATOM 2207CBILEA299−17.9−35.44110.798119.24CATOM 2208CG1ILEA299−17.208−34.17710.275122.12CATOM 2209CG2ILEA299−16.942−36.63910.779120.43CATOM 2210CD1ILEA299−16.475−34.3698.972121.95CATOM 2211NGLNA300−20.173−37.29411.513120.55NATOM 2212CAGLNA300−20.637−38.59511.978123.63CATOM 2213CGLNA300−21.832−39.09611.174126.31CATOM 2214OGLNA300−22.091−40.29711.126127.16OATOM 2215CBGLNA300−20.958−38.53313.477118.07CATOM 2216CGGLNA300−19.722−38.23914.333126.18CATOM 2217CDGLNA300−19.944−38.44715.822122.78CATOM 2218OE1GLNA300−20.707−37.72316.46125.6OATOM 2219NE2GLNA300−19.271−39.44916.382125.21NATOM 2220NLYSA301−22.542−38.16910.537122.21NATOM 2221CALYSA301−23.695−38.4959.698130.89CATOM 2222CLYSA301−23.205−38.9218.317130.59CATOM 2223OLYSA301−23.893−39.6457.597132.5OATOM 2224CBLYSA301−24.599−37.2679.537137.88CATOM 2225CGLYSA301−25.62−37.05210.639144.11CATOM 2226CDLYSA301−26.964−37.64610.251151.31CATOM 2227CELYSA301−28.052−37.25911.244156.1CATOM 2228NZLYSA301−29.396−37.75810.827157.07NATOM 2229NGLYA302−22.011−38.4587.953123.28NATOM 2230CAGLYA302−21.447−38.786.654125.4CATOM 2231CGLYA302−21.727−37.6895.633122.4CATOM 2232OGLYA302−21.362−37.8164.462126OATOM 2233NASPA303−22.374−36.6126.074120.42NATOM 2234CAASPA303−22.7−35.4985.187124.67CATOM 2235CASPA303−21.472−34.6534.876122.9CATOM 2236OASPA303−21.369−34.0623.802120.7OATOM 2237CBASPA303−23.784−34.6155.804123.72CATOM 2238CGASPA303−25.101−35.3345.958128.71CATOM 2239OD1ASPA303−25.42−36.175.088131.05OATOM 2240OD2ASPA303−25.819−35.0536.94139OATOM 2241NLEUA304−20.558−34.5715.837120.04NATOM 2242CALEUA304−19.318−33.8275.656119.99CATOM 2243CLEUA304−18.258−34.9195.597117.36CATOM 2244OLEUA304−18.265−35.8316.413121.06OATOM 2245CBLEUA304−19.087−32.8956.845123.78CATOM 2246CGLEUA304−18.618−31.4576.593131.59CATOM 2247CD1LEUA304−19.298−30.8415.373119.08CATOM 2248CD2LEUA304−18.927−30.6397.835117.98CATOM 2249NASPA305−17.358−34.8424.625116.1NATOM 2250CAASPA305−16.34−35.8754.457120.5CATOM 2251CASPA305−15.116−35.7055.321122.96CATOM 2252OASPA305−14.543−36.6825.808119.3OATOM 2253CBASPA305−15.907−35.9292.997118.95CATOM 2254CGASPA305−17.035−36.3252.081123.46CATOM 2255OD1ASPA305−17.358−37.5292.022125.44OATOM 2256OD2ASPA305−17.61−35.4311.435120.51OATOM 2257NILEA306−14.718−34.4585.513117.58NATOM 2258CAILEA306−13.535−34.1656.29121.34CATOM 2259CILEA306−13.609−32.7266.762118.95CATOM 2260OILEA306−14.375−31.9196.23116.53OATOM 2261CBILEA306−12.27−34.3485.405118.2CATOM 2262CG1ILEA306−10.998−34.086.212117.65CATOM 2263CG2ILEA306−12.349−33.4144.204119.15CATOM 2264CD1ILEA306−9.713−34.2535.406126.23CATOM 2265NTHRA307−12.832−32.4187.786117.98NATOM 2266CATHRA307−12.742−31.0598.28114.4CATOM 2267CTHRA307−11.486−30.9329.109118.76CATOM 2268OTHRA307−10.916−31.9339.555117.99OATOM 2269CBTHRA307−13.942−30.649.155115.38CATOM 2270OG1THRA307−13.841−29.2339.431116.05OATOM 2271CG2THRA307−13.956−31.40410.474120.1CATOM 2272NVALA308−11.028−29.7029.281114.25NATOM 2273CAVALA308−9.863−29.46710.105117.22CATOM 2274CVALA308−10.496−28.97611.398115.57CATOM 2275OVALA308−11.178−27.94611.436117.74OATOM 2276CBVALA308−8.907−28.4189.464123.13CATOM 2277CG1VALA308−9.54−27.0379.454122.25CATOM 2278CG2VALA308−7.586−28.4110.2122.47CATOM 2279NMETA309−10.311−29.75312.456116.41NATOM 2280CAMETA309−10.912−29.43613.734113.28CATOM 2281CMETA309−9.962−28.71214.664118.26CATOM 2282OMETA309−8.888−29.22514.986119.36OATOM 2283CBMETA309−11.393−30.7314.393118.29CATOM 2284CGMETA309−11.977−30.54815.758115.2CATOM 2285SDMETA309−12.426−32.13416.503118.32SATOM 2286CEMETA309−13.19−31.64417.896116.87CATOM 2287NARGA310−10.333−27.51415.094116.43NATOM 2288CAARGA310−9.446−26.82116.011117.3CATOM 2289CARGA310−9.734−27.23917.457120.83CATOM 2290OARGA310−10.862−27.61917.801120.03OATOM 2291CBARGA310−9.538−25.315.814133.21CATOM 2292CGARGA310−10.92−24.74215.791132.62CATOM 2293CDARGA310−11.09−23.55614.823122.19CATOM 2294NEARGA310−12.527−23.40814.655114.12NATOM 2295CZARGA310−13.166−22.66113.76113.48CATOM 2296NH1ARGA310−12.52−21.91612.867113.71NATOM 2297NH2ARGA310−14.491−22.69213.758112.47NATOM 2298NMETA311−8.695−27.23518.29118.23NATOM 2299CAMETA311−8.848−27.5919.703119.12CATOM 2300CMETA311−9.378−26.32120.339118.86CATOM 2301OMETA311−8.733−25.66221.157122.34OATOM 2302CBMETA311−7.499−28.00520.29121.97CATOM 2303CGMETA311−6.931−29.26819.642123.2CATOM 2304SDMETA311−8.025−30.71819.788124.12SATOM 2305CEMETA311−8.952−30.63718.228122.97CATOM 2306NASNA312−10.596−26.02119.911118.43NATOM 2307CAASNA312−11.368−24.83920.243119.7CATOM 2308CASNA312−11.119−23.98321.469118.78CATOM 2309OASNA312−10.745−22.81421.35116.82OATOM 2310CBASNA312−12.856−25.18220.219117.92CATOM 2311CGASNA312−13.714−23.94620.161116.75CATOM 2312OD1ASNA312−14.003−23.42919.077120.16OATOM 2313ND2ASNA312−14.102−23.43521.328115.75NATOM 2314NASPA313−11.356−24.54222.648117.02NATOM 2315CAASPA313−11.228−23.7723.867114.9CATOM 2316CASPA313−9.854−23.18124.156112.68CATOM 2317OASPA313−9.756−22.23924.93115.15OATOM 2318CBASPA313−11.712−24.59625.066118.9CATOM 2319CGASPA313−13.218−24.85425.031121.53CATOM 2320OD1ASPA313−13.918−24.32424.136118.19OATOM 2321OD2ASPA313−13.713−25.58825.91119.99OATOM 2322NASPA314−8.809−23.723.522116.1NATOM 2323CAASPA314−7.47−23.17823.776115.41CATOM 2324CASPA314−7.343−21.67423.527116.31CATOM 2325OASPA314−6.62−20.9924.246116.13OATOM 2326CBASPA314−6.429−23.94422.953118.24CATOM 2327CGASPA314−6.152−25.33923.515117.34CATOM 2328OD1ASPA314−6.665−25.65524.607125.87OATOM 2329OD2ASPA314−5.412−26.10622.865124.95OATOM 2330NTHRA315−8.044−21.13722.536116.5NATOM 2331CATHRA315−7.918−19.70222.306114.09CATOM 2332CTHRA315−8.637−18.88723.377122.81CATOM 2333OTHRA315−8.121−17.85823.82125.53OATOM 2334CBTHRA315−8.384−19.29620.885114.87CATOM 2335OG1THRA315−9.658−19.88120.598117.94OATOM 2336CG2THRA315−7.367−19.74919.857114.22CATOM 2337NGLYA316−9.808−19.34423.815114.73NATOM 2338CAGLYA316−10.51−18.61924.859116.85CATOM 2339CGLYA316−9.652−18.60126.115119.72CATOM 2340OGLYA316−9.525−17.5826.796121.03OATOM 2341NILEA317−9.044−19.74626.412116.46NATOM 2342CAILEA317−8.179−19.88227.581119.11CATOM 2343CILEA317−6.929−19.00627.439115.92CATOM 2344OILEA317−6.494−18.3828.402117.71OATOM 2345CBILEA317−7.78−21.36127.77115.24CATOM 2346CG1ILEA317−9.006−22.1528.239118.14CATOM 2347CG2ILEA317−6.628−21.4928.771118.46CATOM 2348CD1ILEA317−8.817−23.65828.259116.88CATOM 2349NALAA318−6.363−18.95726.237118.13NATOM 2350CAALAA318−5.174−18.14426.004116.84CATOM 2351CALAA318−5.45−16.6726.28121.63CATOM 2352OALAA318−4.586−15.95126.776118.5OATOM 2353CBALAA318−4.688−18.31324.564116.87CATOM 2354NMETA319−6.654−16.21725.955117.9NATOM 2355CAMETA319−7.004−14.81326.152114.48CATOM 2356CMETA319−7.089−14.45427.623114.52CATOM 2357OMETA319−6.707−13.3628.027116.86OATOM 2358CBMETA319−8.327−14.51825.466117.8CATOM 2359CGMETA319−8.29−14.89224.01117.63CATOM 2360SDMETA319−9.93−14.95923.39128.86SATOM 2361CEMETA319−10.114−13.27923.18917.72CATOM 2362NALAA320−7.598−15.38328.422115.21NATOM 2363CAALAA320−7.705−15.15829.855116.04CATOM 2364CALAA320−6.303−15.1530.465114.71CATOM 2365OALAA320−6.017−14.36131.364121.86OATOM 2366CDALAA320−8.55−16.2530.491117.02CATOM 2367NGLUA321−5.434−16.02929.971116.26NATOM 2368CAGLUA321−4.068−16.10630.479119.18CATOM 2369CGLUA321−3.282−14.85730.098120.52CATOM 2370OGLUA321−2.477−14.35630.888124.17OATOM 2371CBGLUA321−3.365−17.35629.938118.89CATOM 2372CGGLUA321−3.902−18.66430.512119.93CATOM 2373CDGLUA321−3.643−18.832.006126.81CATOM 2374OE1GLUA321−4.143−19.7732.612122.81OATOM 2375OE2GLUA321−2.934−17.94132.577125.59OATOM 2376NALAA322−3.517−14.35128.89117.9NATOM 2377CAALAA322−2.823−13.15128.429119.69CATOM 2378CALAA322−3.222−11.96229.291120.11CATOM 2379OALAA322−2.381−11.14629.666119.54OATOM 2380CBALAA322−3.157−12.87326.971119.08CATOM 2381NILEA323−4.51−11.86629.603117.84NATOM 2382CAILEA323−5−10.7830.435115.44CATOM 2383CILEA323−4.398−10.91531.83122.34CATOM 2384OILEA323−4.021−9.91732.447121.96OATOM 2385CDILEA323−6.546−10.79430.512117.74CATOM 2386CG1ILEA323−7.125−10.28429.192119.33CATOM 2387CG2ILEA323−7.032−9.93431.666117.89CATOM 2388CD1ILEA323−8.647−10.27829.142122.33CATOM 2389NLYSA324−4.293−12.14832.318120.37NATOM 2390CALYSA324−3.714−12.38833.633121.75CATOM 2391CLYSA324−2.276−11.87333.672117.94CATOM 2392OLYSA324−1.898−11.15534.594124.29OATOM 2393CBLYSA324−3.712−13.87833.971116.78CATOM 2394CGLYSA324−3.334−14.15835.426123.05CATOM 2395CDLYSA324−3.133−15.64135.693121.25CATOM 2396CELYSA324−1.812−16.13435.114122.88CATOM 2397NZLYSA324−1.696−17.61535.186124.43NATOM 2398NTRPA325−1.475−12.24732.676121.03NATOM 2399CATRPA325−0.087−11.79832.621115.72CATOM 2400CTRPA325−0.008−10.27632.563122.04CATOM 2401OTRPA3250.864−9.66533.185121.55OATOM 2402CDTRPA3250.633−12.38931.401122.16CATOM 2403CGTRPA3250.989−13.84131.548122CATOM 2404CD1TRPA3250.8−14.62432.651123.23CATOM 2405CD2TRPA3251.6−14.68230.56119.87CATOM 2406NE1TRPA3251.254−15.89932.413126.06NATOM 2407CE2TRPA3251.75−15.96331.137128.16CATOM 2408CE3TRPA3252.036−14.47729.245128.68CATOM 2409CZ2TRPA3252.318−17.03830.443123.79CATOM 2410CZ3TRPA3252.601−15.54528.554126.91CATOM 2411CH2TRPA3252.736−16.80929.157124.58CATOM 2412NASPA326−0.921−9.66331.815121.98NATOM 2413CAASPA326−0.935−8.21231.687122.42CATOM 2414CASPA326−1.204−7.57433.046120.9CATOM 2415OASPA326−0.587−6.56633.397121.68OATOM 2416CBASPA326−2.012−7.76730.696120.84CATOM 2417CGASPA326−1.93−6.28730.372124.01CATOM 2418OD1ASPA326−2.995−5.6530.229124.01OATOM 2419OD2ASPA326−0.8−5.76330.248125.81OATOM 2420NLEUA327−2.131−8.15733.801122.57NATOM 2421CALEUA327−2.472−7.63835.119117.48CATOM 2422CLEUA327−1.316−7.85136.092122.53CATOM 2423OLEUA327−1.219−7.16937.112124.63OATOM 2424CBLEUA327−3.742−8.31635.639124.96CATOM 2425CGLEUA327−5.012−8.01834.832124.04CATOM 2426CD1LEUA327−6.151−8.89735.325125.54CATOM 2427CD2LEUA327−5.375−6.54434.954128.36CATOM 2428NGLUA328−0.438−8.79535.764124.13NATOM 2429CAGLUA3280.728−9.0836.592122.33CATOM 2430CGLUA3281.958−8.37736.012122.48CATOM 2431OGLUA3283.089−8.63836.425125.73OATOM 2432CBGLUA3280.968−10.59236.668125.14CATOM 2433CGGLUA328−0.221−11.36937.224124.97CATOM 2434CDGLUA3280.003−12.87137.238126.46CATOM 2435OE1GLUA3280.686−13.3836.324129.67OATOM 2436OE2GLUA328−0.52−13.54538.15127.74OATOM 2437NASPA3291.724−7.48535.052124.38NATOM 2438CAASPA3292.789−6.72134.401123.21CATOM 2439CASPA3293.883−7.59333.781126.1CATOM 2440OASPA3295.07−7.25333.81126.61OATOM 2441CBASPA3293.395−5.72735.398130.2CATOM 2442CGASPA3292.442−4.58835.732132.53CATOM 2443OD1ASPA3292.656−3.90436.754139.92OATOM 2444OD2ASPA3291.481−4.36934.964131.99OATOM 2445NLYSA3303.466−8.7233.213124.44NATOM 2446CALYSA3304.378−9.64932.553126.77CATOM 2447CLYSA3304.243−9.45331.052129.98CATOM 2448OLYSA3303.197−9.0230.57126.9OATOM 2449CBLYSA3304.023−11.09532.906128.35CATOM 2450CGLYSA3304.238−11.45134.365133.36CATOM 2451CDLYSA3303.877−12.90134.645138.4CATOM 2452CELYSA3304.116−13.24736.105137.54CATOM 2453NZLYSA3303.733−14.64836.429144.84NATOM 2454NPROA3315.302−9.75730.29125.27NATOM 2455CAPROA3315.216−9.58828.839126CATOM 2456CPROA3314.238−10.5928.227116.46CATOM 2457OPROA3314.168−11.74128.654120.69OATOM 2458CBPROA3316.657−9.81328.383128.32CATOM 2459CGPROA3317.176−10.78729.388132.63CATOM 2460CDPROA3316.639−10.23430.688129.35CATOM 2461NVALA3323.493−10.13927.225122.56NATOM 2462CAVALA3322.514−10.98626.553119.35CATOM 2463CVALA3322.856−11.10725.071119.95CATOM 2464OVALA3323.146−10.11224.414119.33OATOM 2465CBVALA3321.091−10.39226.701122.7CATOM 2466CG1VALA3320.085−11.22425.912122.2CATOM 2467CG2VALA3320.706−10.3428.171120.62CATOM 2468NPROA3332.828−12.33624.521115.23NATOM 2469CAPROA3333.147−12.5123.102116.9CATOM 2470CPROA3332.175−11.76522.203116.52CATOM 2471OPROA3330.993−11.61822.532119.97OATOM 2472CBPROA3333.058−14.02222.91115.91CATOM 2473CGPROA3332.006−14.42623.919117.23CATOM 2474CDPROA3332.409−13.61225.128119.34CATOM 2475NTHRA3342.672−11.28921.069118.7NATOM 2476CATHRA3341.832−10.57920.124119.05CATOM 2477CTHRA3340.87−11.54919.441118.65CATOM 2478OTHRA334−0.224−11.16419.032118.25OATOM 2479CBTHRA3342.682−9.86619.043119.04CATOM 2480OG1THRA3343.459−8.83419.661121.77OATOM 2481CG2THRA3341.795−9.24817.967121.88CATOM 2482NVALA3351.27−12.81119.317116.28NATOM 2483CAVALA3350.402−13.77318.657117.39CATOM 2484CVALA3350.342−15.14619.315113.24CATOM 2485OVALA3351.259−15.5620.026117.88OATOM 2486CBVALA3350.807−13.94617.166122.58CATOM 2487CG1VALA3352.129−14.70517.063120.58CATOM 2488CG2VALA335−0.302−14.65416.402128.01CATOM 2489NTYRA336−0.778−15.83219.095114.71NATOM 2490CATYRA336−0.984−17.18519.608116.06CATOM 2491CTYRA336−1.949−17.95118.716114.29CATOM 2492OTYRA336−3.06−17.49418.469116.39OATOM 2493CBTYRA336−1.573−17.18421.022118.34CATOM 2494CGTYRA336−1.998−18.5721.479118.81CATOM 2495CD1TYRA336−1.072−19.46922.005119.56CATOM 2496CD2TYRA336−3.32−18.99921.343118.86CATOM 2497CE1TYRA336−1.449−20.76122.384122.04CATOM 2498CE2TYRA336−3.709−20.29221.72119.67CATOM 2499CZTYRA336−2.77−21.16422.239119.58CATOM 2500OHTYRA336−3.154−22.43522.619119.69OATOM 2501NSERA337−1.517−19.11318.235117.55NATOM 2502CASERA337−2.372−19.96317.415113.86CATOM 2503CSERA337−2.543−21.31118.091117.89CATOM 2504OSERA337−1.561−21.91518.542117.52OATOM 2505CBSERA337−1.78−20.20616.033115.11CATOM 2506OGSERA337−2.591−21.14415.326116.31OATOM 2507NGLYA338−3.786−21.7818.15113.98NATOM 2508CAGLYA338−4.067−23.07218.749114.28CATOM 2509CGLYA338−3.785−24.12217.695114.97CATOM 2510OGLYA338−3.432−23.7816.564117.62OATOM 2511NASPA339−3.942−25.39418.048118.19NATOM 2512CAASPA339−3.682−26.46417.097121.09CATOM 2513CASPA339−4.929−27.11416.52113.8CATOM 2514OASPA339−6.047−26.91617.027116.42OATOM 2515CBASPA339−2.796−27.53117.734128.38CATOM 2516CGASPA339−1.432−26.99318.115134.82CATOM 2517OD1ASPA339−0.775−26.37317.249136.87OATOM 2518OD2ASPA339−1.019−27.19419.275133.01OATOM 2519NPHEA340−4.704−27.88115.451117.85NATOM 2520CAPHEA340−5.755−28.59214.724117.19CATOM 2521CPHEA340−5.561−30.09714.707120.73CATOM 2522OPHEA340−4.471−30.61414.96121.84OATOM 2523CBPHEA340−5.795−28.20313.245117.83CATOM 2524CGPHEA340−5.973−26.74312.977115.76CATOM 2525CD1PHEA340−4.871−25.90512.835118.8CATOM 2526CD2PHEA340−7.25−26.22212.778114.43CATOM 2527CE1PHEA340−5.039−24.56212.487120.03CATOM 2528CE2PHEA340−7.429−24.88612.431116.22CATOM 2529CZPHEA340−6.324−24.05712.284117.43CATOM 2530NGLUA341−6.634−30.77814.322119.75NATOM 2531CAGLUA341−6.654−32.22214.169120.31CATOM 2532CGLUA341−7.556−32.48512.968119.31CATOM 2533OGLUA341−8.671−31.95112.899121.46OATOM 2534CBGLUA341−7.24−32.89415.41126.22CATOM 2535CGGLUA341−6.332−32.8616.623128.13CATOM 2536CDGLUA341−5.212−33.88116.545136.79CATOM 2537OE1GLUA341−4.506−33.92115.516143.25OATOM 2538OE2GLUA341−5.034−34.6417.52146.25OATOM 2539NILEA342−7.07−33.26612.008121.27NATOM 2540CAILEA342−7.874−33.59710.837118.31CATOM 2541CILEA342−8.894−34.64411.266122.04CATOM 2542OILEA342−8.564−35.58811.984124.41OATOM 2543CBILEA342−7.009−34.1669.677120.03CATOM 2544CG1ILEA342−6.227−33.0369121.49CATOM 2545CG2ILEA342−7.89−34.8928.665123CATOM 2546CD1ILEA342−7.094−32.0438.234125.41CATOM 2547NVALA343−10.137−34.46510.835117.79NATOM 2548CAVALA343−11.215−35.38611.175117.92CATOM 2549CVALA343−11.938−35.7869.896123.17CATOM 2550OVALA343−12.212−34.9449.039119.54OATOM 2551CBVALA343−12.221−34.72512.149119.61CATOM 2552CG1VALA343−13.436−35.61512.339126.53CATOM 2553CG2VALA343−11.547−34.46313.49122.28CATOM 2554NTHRA344−12.234−37.0759.757121.25NATOM 2555CATHRA344−12.928−37.5548.567119.51CATOM 2556CTHRA344−14.135−38.3798.973121.29CATOM 2557OTHRA344−14.287−38.73710.144122.6OATOM 2558CBTHRA344−12.023−38.4317.689125.78CATOM 2559OG1THRA344−11.885−39.7248.294128.71OATOM 2560CG2THRA344−10.65−37.7927.534125.55CATOM 2561NLYSA345−14.992−38.6848.005120.94NATOM 2562CALYSA345−16.186−39.4678.292123.86CATOM 2563CLYSA345−15.833−40.9178.605125.35CATOM 2564OLYSA345−16.673−41.6719.097127.3OATOM 2565CBLYSA345−17.16−39.4137.109122.57CATOM 2566CGLYSA345−16.572−39.8745.786121.72CATOM 2567CDLYSA345−17.628−39.8834.683130.4CATOM 2568CELYSA345−17.035−40.3223.352130.26CATOM 2569NZLYSA345−18.028−40.2722.241143.9NATOM 2570NALAA346−14.588−41.2958.326124.86NATOM 2571CAALAA346−14.119−42.6578.577122.39CATOM 2572CALAA346−13.614−42.81310.003133.23CATOM 2573OALAA346−13.333−43.92710.45129.28OATOM 2574CBALAA346−13.013−43.0227.592127.32CATOM 2575NASPA347−13.492−41.70110.722122.79NATOM 2576CAASPA347−13.014−41.76212.096127.28CATOM 2577CASPA347−14.015−42.45413.008133.28CATOM 2578OASPA347−15.229−42.32312.838126.16OATOM 2579CBASPA347−12.698−40.3612.627128.54CATOM 2580CGASPA347−11.397−39.81312.078128.83CATOM 2581OD1ASPA347−10.395−40.55912.077138.41OATOM 2582OD2ASPA347−11.366−38.6411.656135.54OATOM 2583NSERA348−13.493−43.20213.973130.34NATOM 2584CASERA348−14.334−43.92514.914128.82CATOM 2585CSERA348−14.961−42.95815.904127.91CATOM 2586OSERA348−14.44−41.86416.13134.24OATOM 2587CBSERA348−13.499−44.95615.672122.18CATOM 2588OGSERA348−12.518−44.3116.463124.48OATOM 2589NPROA349−16.096−43.34216.509129.75NATOM 2590CAPROA349−16.753−42.46517.478130.1CATOM 2591CPROA349−15.868−42.19918.692135.85CATOM 2592OPROA349−16.029−41.18819.374133.3OATOM 2593CBPROA349−18.028−43.2317.83138.73CATOM 2594CGPROA349−17.628−44.65517.642139.38CATOM 2595CDPROA349−16.845−44.60116.354133.27CATOM 2596NGLUA350−14.933−43.10718.964132.02NATOM 2597CAGLUA350−14.03−42.91620.09136.25CATOM 2598CGLUA350−13.046−41.80219.762125.63CATOM 2599OGLUA350−12.701−41.00220.63134.68OATOM 2600CBGLUA350−13.269−44.20520.42134.34CATOM 2601CGGLUA350−14.07−45.20421.242142.41CATOM 2602CDGLUA350−15.148−45.89720.437144.07CATOM 2603OE1GLUA350−16.024−46.54521.048143.29OATOM 2604OE2GLUA350−15.113−45.80519.193146.46OATOM 2605NARGA351−12.596−41.75118.511127.66NATOM 2606CAARGA351−11.664−40.70718.096119.2CATOM 2607CARGA351−12.357−39.3518.165126.27CATOM 2608OARGA351−11.752−38.36718.581123.92OATOM 2609CBARGA351−11.152−40.96316.675128.4CATOM 2610CGARGA351−10.293−39.83316.113131.87CATOM 2611CDARGA351−9.13−39.517.037142.42CATOM 2612NEARGA351−8.38−38.33316.579143.93NATOM 2613CZARGA351−7.712−38.27615.432144.56CATOM 2614NH1ARGA351−7.693−39.32314.619154.96NATOM 2615NH2ARGA351−7.067−37.16915.091149.45NATOM 2616NILEA352−13.629−39.30817.772124.83NATOM 2617CAILEA352−14.401−38.06717.792122.54CATOM 2618CILEA352−14.653−37.61619.221124.31CATOM 2619OILEA352−14.504−36.43619.551125.64OATOM 2620CBILEA352−15.775−38.23217.088122.74CATOM 2621CG1ILEA352−15.576−38.64215.626130.42CATOM 2622CG2ILEA352−16.572−36.93117.179123.14CATOM 2623CD1ILEA352−14.832−37.62414.787127.22CATOM 2624NGLUA353−15.043−38.55720.074126.88NATOM 2625CAGLUA353−15.316−38.23621.465122.82CATOM 2626CGLUA353−14.041−37.75822.16121.89CATOM 2627OGLUA353−14.075−36.82522.963124.79OATOM 2628CBGLUA353−15.883−39.45722.188131.83CATOM 2629CGGLUA353−16.31−39.18623.621133.4CATOM 2630CDGLUA353−17.276−38.01923.735147.73CATOM 2631OE1GLUA353−18.25−37.96522.953146.82OATOM 2632OE2GLUA353−17.067−37.15724.615150.19OATOM 2633NALAA354−12.919−38.39421.837123.53NATOM 2634CAALAA354−11.642−38.0222.427128.77CATOM 2635CALAA354−11.293−36.58522.033124.63CATOM 2636OALAA354−10.808−35.80922.856125.43OATOM 2637CBALAA354−10.547−38.97521.962132.14CATOM 2638NLEUA355−11.546−36.23320.775122.99NATOM 2639CALEUA355−11.25−34.88420.302119.64CATOM 2640CLEUA355−12.164−33.84720.954121.12CATOM 2641OLEUA355−11.722−32.74621.291121.15OATOM 2642CBLEUA355−11.359−34.82518.774122.21CATOM 2643CGLEUA355−10.259−35.59718.036121.93CATOM 2644CD1LEUA355−10.514−35.59216.537129.24CATOM 2645CD2LEUA355−8.905−34.97118.353129.69CATOM 2646NLYSA356−13.433−34.18921.147121.08NATOM 2647CALYSA356−14.369−33.26221.78117.35CATOM 2648CLYSA356−13.961−33.0123.226124.94CATOM 2649OLYSA356−14.16−31.91823.768121.19OATOM 2650CDLYSA356−15.791−33.82321.758121.09CATOM 2651CGLYSA356−16.464−33.82420.399120.97CATOM 2652CDLYSA356−17.873−34.37620.538126.46CATOM 2653CELYSA356−18.611−34.45519.211124.1CATOM 2654NZLYSA356−19.936−35.12119.404123.45NATOM 2655NLYSA357−13.389−34.03223.852124.65NATOM 2656CALYSA357−12.963−33.90825.234130.51CATOM 2657CLYSA357−11.846−32.87825.335120.54CATOM 2658OLYSA357−11.781−32.11626.297127.16OATOM 2659CDLYSA357−12.488−35.26425.762133.52CATOM 2660CGLYSA357−13.071−35.61427.118145.63CATOM 2661CDLYSA357−14.593−35.61627.067142.28CATOM 2662CELYSA357−15.196−35.8728.437152.76CATOM 2663NZLYSA357−16.686−35.81528.402151.1NATOM 2664NARGA358−10.977−32.86324.33120.99NATOM 2665CAARGA358−9.863−31.92124.281123.3CATOM 2666CARGA358−10.332−30.52623.854128.01CATOM 2667OARGA358−10.058−29.53524.527119.37OATOM 2668CDARGA358−8.804−32.42123.296130.22CATOM 2669CCARGA358−7.526−32.95623.93146.04CATOM 2670CDARGA358−6.361−32.00623.665147.89CATOM 2671NEARGA358−6.486−30.75724.412153.03NATOM 2672CZARGA358−6.041−29.5823.982153.78CATOM 2673NH1ARGA358−5.443−29.48622.802150.08NATOM 2674NH2ARGA358−6.191−28.49624.734141.44NATOM 2675NALAA359−11.058−30.46422.74121.36NATOM 2676CAALAA359−11.538−29.19822.182119.29CATOM 2677CALAA359−12.552−28.40122.997117.81CATOM 2678OALAA359−12.47−27.1823.062119.12OATOM 2679CBALAA359−12.096−29.44520.777118.72CATOM 2680NPHEA360−13.52−29.07523.613119.35NATOM 2681CAPHEA360−14.539−28.36524.382117.52CATOM 2682CPHEA360−14.465−28.63325.882123.4CATOM 2683OPHEA360−15.485−28.6526.568118.82OATOM 2684CBPHEA360−15.941−28.7423.881121.28CATOM 2685CGPHEA360−16.066−28.79622.381120.12CATOM 2686CD1PHEA360−15.51−27.80221.58122.9CATOM 2687CD2PHEA360−16.757−29.83721.769120.57CATOM 2688CE1PHEA360−15.64−27.84620.191116.44CATOM 2689CE2PHEA360−16.893−29.88620.381120.06CATOM 2690CZPHEA360−16.329−28.88419.592118.58CATOM 2691NARGA361−13.258−28.83326.394119.92NATOM 2692CAARGA361−13.09−29.09727.822120.13CATOM 2693CARGA361−13.792−28.07528.72122.77CATOM 2694OARGA361−14.269−28.41329.808126.04OATOM 2695CBARGA361−11.601−29.15928.167125.3CATOM 2696CGARGA361−10.772−28.00727.616128.29CATOM 2697CDARGA361−9.385−28.02728.218129.59CATOM 2698NEARGA361−8.456−27.13127.539130.51NATOM 2699CZARGA361−7.33−26.68928.088137.53CATOM 2700NH1ARGA361−7.011−27.06129.321127.67NATOM 2701NH2ARGA361−6.523−25.88727.408128.47NATOM 2702NTYRA362−13.861−26.82728.264124.18NATOM 2703CATYRA362−14.493−25.75229.029117.05CATOM 2704CTYRA362−15.882−25.34728.534123.46CATOM 2705OTYRA362−16.789−25.09529.334121.48OATOM 2706CBTYRA362−13.607−24.50429.003120.57CATOM 2707CGTYRA362−12.529−24.43830.066123.89CATOM 2708CD1TYRA362−11.913−25.5930.545122.14CATOM 2709CD2TYRA362−12.097−23.20730.556123.91CATOM 2710CE1TYRA362−10.89−25.51831.488127.1CATOM 2711CE2TYRA362−11.074−23.12131.495123.92CATOM 2712CZTYRA362−10.476−24.28131.955120.01CATOM 2713OHTYRA362−9.45−24.232.865118.84OATOM 2714NSERA363−16.037−25.26327.215121.26NATOM 2715CASERA363−17.298−24.84226.618120.33CATOM 2716CSERA363−18.393−25.90826.63116.94CATOM 2717OSERA363−19.564−25.58926.43121.73OATOM 2718CBSERA363−17.057−24.32525.181113.91CATOM 2719OGSERA363−16.41−25.28324.364117.11OATOM 2720NASPA364−17.997−27.15826.873122.18NATOM 2721CAASPA364−18.913−28.30426.941125CATOM 2722CASPA364−19.24−28.94225.593140.26CATOM 2723OASPA364−19.988−28.3924.787130.26OATOM 2724CBASPA364−20.208−27.90627.662144.3CATOM 2725CGASPA364−20.287−28.46529.072148.83CATOM 2726OD1ASPA364−21.052−27.91629.893157.71OATOM 2727OD2ASPA364−19.591−29.46429.353158.06OTER 2728ASPA364HETATM 2729CACAA401−0.2164.62814.948150.08CAHETATM 2730O1AI2400−16.596−19.94910.433111.97OHETATM 2731B2AI2400−15.677−20.97810.735113.76BHETATM 2732O9AI2400−16.204−21.93211.778112.65OHETATM 2733O10AI2400−15.374−21.7059.50119.59OHETATM 2734O3AI2400−14.482−20.30211.367110.8OHETATM 273SC4AI2400−14.786−18.89311.645114.48CHETATM 2736C11AI2400−14.418−18.73113.082112.08CHETATM 2737O5AI2400−14.011−18.03810.755111.2OHETATM 2738C6AI2400−14.926−17.5229.797111.2CHETATM 2739C7AI2400−16.282−17.48110.471110.92CHETATM 2740O12AI2400−16.438−16.33711.246111.56OHETATM 2741C8AI2400−16.346−18.87511.178110.38CHETATM 2742O13AI2400−17.16−18.71612.351111.74OHETATM 2743OHOH402−9.814−20.54412.498113.3OHETATM 2744OHOH403−16.501−23.93315.768114.71OHETATM 2745OHOH4044.144−13.67219.667116.73OHETATM 2746OHOH405−20.505−18.61117.196114.46OHETATM 2747OHOH406−13.969−24.70116.66113.83OHETATM 2748OHOH407−19.645−19.1166.923117.5OHETATM 2749OHOH408−19.849−26.38613.543113.33OHETATM 2750OHOH409−12.853−13.28811.514113.85OHETATM 2751OHOH410−13.571−27.34117.295116.09OHETATM 2752OHOH411−21.764−25.20415.311116.95OHETATM 2753OHOH412−17.411−25.06813.193112.88OHETATM 2754OHOH413−25.698−19.2858.136118.04OHETATM 2755OHOH414−3.033−17.8078.414116.09OHETATM 2756OHOH415−12.955−13.1673.839117.91OHETATM 2757OHOH416−20.989−35.11816.782125.63OHETATM 2758OHOH417−19.085−20.1849.345113.39OHETATM 2759OHOH418−2.682−20.35134.72128.14OHETATM 2760OHOH4193.6330.62712.696124.97OHETATM 2761OHOH4201.401−8.2523.683120.21OHETATM 2762OHOH421−25.107−30.67111.731121.65OHETATM 2763OHOH422−22.367−25.88919.709122.68OHETATM 2764OHOH423−24.932−34.0530.865120.29OHETATM 2765OHOH424−3.45−3.03322.243121.88OHETATM 2766OHOH425−23.013−17.1438.943121.02OHETATM 2767OHOH4261.769−7.08821.063119.92OHETATM 2768OHOH427−28.518−18.9185.905118.59OHETATM 2769OHOH4281.826−22.82512.507122.04OHETATM 2770OHOH429−9.62−18.87415.022120.7OHETATM 2771OHOH430−19.329−4.89323.368122.77OHETATM 2772OHOH431−27.59−15.2213.077125.28OHETATM 2773OHOH432−9.975−14.644−2.108122.17OHETATM 2774OHOH4333.193−20.0219.499129.3OHETATM 2775OHOH434−23.511−20.4517.267125.05OHETATM 2776OHOH435−25.724−9.59220.977125.09OHETATM 2777OHOH436−19.247−40.9039.684130.29OHETATM 2778OHOH437−16.57−20.3922.785120.9OHETATM 2779OHOH4380.432−18.048.566121.18OHETATM 2780OHOH4391.833−19.6486.839129.97OHETATM 2781OHOH440−17.911−14.848−6.906122.88OHETATM 2782OHOH441−11.171−11.947−0.836125.08OHETATM 2783OHOH442−6.546−22.024−11.237129.28OHETATM 2784OHOH443−7.733−8.8658.783123.93OHETATM 2785OHOH4441.11−21.5349.956128.62OHETATM 2786OHOH445−24.979−15.5979.942121.89OHETATM 2787OHOH446−1.894−30.987−1.877129.44OHETATM 2788OHOH447−2.897−33.136.419130.76OHETATM 2789OHOH448−9.13−26.78724.65125.71OHETATM 2790OHOH449−20.307−8.54311.624126.45OHETATM 2791OHOH4507.012−22.48618.656133.91OHETATM 2792OHOH451−10.106−37.423−9.432128.78OHETATM 2793OHOH452−18.46−20.42330.697126.81OHETATM 2794OHOH453−18.34−27.14−9.513123.19OHETATM 2795OHOH454−2.746−35.775−6.294133.48OHETATM 2796OHOH455−9.9061.658.173132.35OHETATM 2797OHOH456−5.669−25.97631.578126.3OHETATM 2798OHOH457−19.147−37.61320.403129.09OHETATM 2799OHOH458−21.078−34.13322.006128.88OHETATM 2800OHOH459−6.03−18.139−6.043126OHETATM 2801OHOH4600.111−30.0195.856139.02OHETATM 2802OHOH461−4.632−16.64210.845131OHETATM 2803OHOH4624.756−22.91616.902130.63OHETATM 2804OHOH463−26.883−11.73417.537130.55OHETATM 2805OHOH464−23.561−27.94421.028130.07OHETATM 2806OHOH465−15.669−27.461−15.668136.01OHETATM 2807OHOH466−16.334−11.24238.127133.99OHETATM 2808OHOH46711.01−14.5099.401131.14OHETATM 2809OHOH4680.192−4.3096.367129.62OHETATM 2810OHOH469−31.032−30.6990.363129.1OHETATM 2811OHOH47015.499−15.6211.545137.41OHETATM 2812OHOH471−25.584−1.8898.908135.2OHETATM 2813OHOH472−25.8−32.5768.186137.39OHETATM 2814OHOH4732.627−21.98618.351122.54OHETATM 2815OHOH474−26.924−26.3759.66129.85OHETATM 2816OHOH4755.345−8.87123.462128.39OHETATM 2817OHOH476−23.544−7.90127.282126.96OHETATM 2818OHOH477−20.808−17.90925.351127.71OHETATM 2819OHOH478−0.266−22.369−0.194124.37OHETATM 2820OHOH479−15.401−13.98710.43115.55OHETATM 2821OHOH480−23.584−25.97617.112121.93OHETATM 2822OHOH481−0.951−16.896.507123.45OHETATM 2823OHOH482−19.984−31.47419.727123.36OHETATM 2824OHOH483−20.734−37.9750.191122.57OHETATM 2825OHOH484−1.305−22.7833.533124OHETATM 2826OHOH485−14.126−6.6869.391129.31OHETATM 2827OHOH48612.18−18.06516.553128.27OHETATM 2828OHOH487−8.865−26.35134.301127.06OHETATM 2829OHOH488−22.341−34.5471.461122.94OHETATM 2830OHOH489−27.266−33.359−10.502129.83OHETATM 2831OHOH4904.824−18.328.069128.27OHETATM 2832OHOH4913.811−22.32420.788127.91OHETATM 2833OHOH492−11.364−34.776−12.089129.47OHETATM 2834OHOH493−24.935−3.8847.089131.43OHETATM 2835OHOH49412.295−10.78619.365133.09OHETATM 2836OHOH495−18.846−1.62425.337125.99OHETATM 2837OHOH496−15.819−8.13415.323121.36OHETATM 2838OHOH497−0.337−16.25238.205130OHETATM 2839OHOH498−5.96−10.6762.704125.13OHETATM 2840OHOH499−18.004−9.26610.116130.32OHETATM 2841OHOH500−20.514−22.8424.849129.26OHETATM 2842OHOH501−18.556−8.14915.05131.79OHETATM 2843OHOH502−6.99−8.7554.093128.65OHETATM 2844OHOH503−9.249−26.719−15.867129.95OHETATM 2845OHOH504−6.748−17.35213.053126.27OHETATM 2846OHOH5059.247−20.22426.396130.66OHETATM 2847OHOH506−19.884−2.38822.65124.58OHETATM 2848OHOH507−20.027−35.6260.036125.22OHETATM 2849OHOH508−13.344−41.43724.034132.75OHETATM 2850OHOH509−17.974−10.11−0.442128.83OHETATM 2851OHOH510−18.836−39.87719.419133.9OHETATM 2852OHOH5116.945−6.3437.751133.86OHETATM 2853OHOH512−27.965−20.966−7.241128.36OHETATM 2854OHOH513−24.393−37.16713.644129.05OHETATM 2855OHOH514−0.181−25.14936.99134.99OHETATM 2856OHOH515−0.078−22.541−7.647130.01OHETATM 2857OHOH516−27.456−26.745−9.906128.84OHETATM 2858OHOH517−14.717−18.657−10.796130.11OHETATM 2859OHOH518−17.64−41.45914.178130.5OHETATM 2860OHOH519−22.594−26.69124.838139.92OHETATM 2861OHOH5201.977−6.84229.51139.31OHETATM 2862OHOH521−25.821−14.41818.474132.17OHETATM 2863OHOH5220.538−11.0513.362133.91OHETATM 2864OHOH523−17.263−16.58634.715133.47OHETATM 2865OHOH524−7.567−37.7636.215142.81OHETATM 2866OHOH525−21.751−15.78723.984133.41OHETATM 2867OHOH5264.566−3.59319.218134.46OHETATM 2868OHOH5274.248−20.66730.819129.38OHETATM 2869OHOH5280.43−30.621−0.898135.93OHETATM 2870OHOH529−22.839−19.70925.914131.75OHETATM 2871OHOH530−24.685−32.67−11.303130.9OHETATM 2872OHOH5310.137−17.8274.186134.32OHETATM 2873OHOH532−5.2899.14117.085140.95OHETATM 2874OHOH533−20.454−11.091−0.034140.44OHETATM 2875OHOH534−24.193−15.39222.888135.02OHETATM 2876OHOH535−22.28−32.77618.97137.43OHETATM 2877OHOH5361.217−27.5096.993133.62OHETATM 2878OHOH537−20.428−17.2727.97129.57OHETATM 2879OHOH538−29.198−33.1589.243146.11OHETATM 2880OHOH539−14.311−14.09137.921129.85OHETATM 2881OHOH540−27.108−37.999−9.496139.54OHETATM 2882OHOH541−11.9712.28211.15130.38OHETATM 2883OHOH5425.265−13.55730.59138.5OHETATM 2884OHOH543−26.405−35.6962.344133.37OHETATM 2885OHOH544−11.782−45.76211.432160.31OHETATM 2886OHOH54510.468−12.5886.42144.73OHETATM 2887OHOH546−30.199−21.148−5.617140.24OHETATM 2888OHOH54712.8660.26411.617135OHETATM 2889OHOH548−27.384−34.3214.22141.78OHETATM 2890OHOH549−3.482−28.38121.788164.58OHETATM 2891OHOH550−25.292−23.79215.901129.14OHETATM 2892OHOH551−31.404−32.0142.601140.99OHETATM 2893OHOH552−8.57−11.17842.419143.79OHETATM 2894OHOH553−4.519−34.38812.878133.84OHETATM 2895OHOH554−10.1053.95125.962137.19OHETATM 2896OHOH555−17.975−19.36133.552136.89OHETATM 2897OHOH556−16.612−37.194−8.579136.06OHETATM 2898OHOH5573.188−4.8121.255144.84OHETATM 2899OHOH558−20.11−10.05333.086140.81OHETATM 2900OHOH5595.409−6.52322.223147.69OHETATM 2901OHOH560−24.237−17.93317.729135.12OHETATM 2902OHOH561−2.367−6.4055.728137.19OHETATM 2903OHOH562−9.5611.719.78148.74OHETATM 2904OHOH563−22.909−23.54921.049141.34OHETATM 2905OHOH564−24.531−11.65722.681145.87OHETATM 2906OHOH565−2.107−27.98214.209129.68OHETATM 2907OHOH566−0.559−34.89−0.164133.83OHETATM 2908OHOH567−25.757−33.20710.82134.04OHETATM 2909OHOH568−0.383−23.82720.018145.9OHETATM 2910OHOH5692.644−27.241−11.112142.23OHETATM 2911OHOH570−3.977.29915.436145.9OHETATM 2912OHOH571−25.879−30.61314.356135.74OHETATM 2913OHOH572−8.007−18.135−8.427150.34OHETATM 2914OHOH573−15.88−48.08123.199142.08OHETATM 2915OHOH5748.911−3.44310.086140.88OHETATM 2916OHOH575−30.542−25.0252.412142.58OHETATM 2917OHOH576−2.96−38.508−4.681145.94OHETATM 2918OHOH577−7.771−11.834−3.379142.7OHETATM 2919OHOH5782.978−30.576−9.585149.04OHETATM 2920OHOH57914.432−17.3614.854141.9OHETATM 2921OHOH580−2.598−21.342−8.623130.95OHETATM 2922OHOH581−31.593−17.188−2.395141.61OHETATM 2923OHOH582−1.57−40.391−2.138146.37OHETATM 2924OHOH5835.861−4.1524.04151.73OHETATM 2925OHOH584−29.929−37.188−2.587147.72OHETATM 2926OHOH585−27.533−16.367−1.503140.5OHETATM 2927OHOH586−32.555−28.795−7.914150.34OHETATM 2928OHOH587−8.81−8.980.063137.26OHETATM 2929OHOH588−29.335−16.2965.172133.79OHETATM 2930OHOH589−16.631−11.7499.34127.17OHETATM 2931OHOH590−12.772−20.53120.625124.81OHETATM 2932OHOH591−26.211−29.4926.086127.94OHETATM 2933OHOH5920.537−23.37616.992131OHETATM 2934OHOH593−22.603−1.58722.227131.67OHETATM 2935OHOH594−0.052−14.3366.488125.99OHETATM 2936OHOH595−10.49−12.8110.299135.63OHETATM 2937OHOH5964.581−4.42638.337130.99OHETATM 2938OHOH597−11.204−1.14635.411134.8OHETATM 2939OHOH598−26.846−12.4913.753133.36OHETATM 2940OHOH599−15.614−10.4014.311139.07OHETATM 2941OHOH600−28.127−22.235−9.8132.28OHETATM 2942OHOH601−25.16−28.20316.71136.31OHETATM 2943OHOH602−24.234−12.4045.561142.06OHETATM 2944OHOH603−0.656−23.56−10.026145.93OHETATM 2945OHOH604−29.259−24.805−10.452137.42OHETATM 2946OHOH605−15.287−37.53−5.482136.29OHETATM 2947OHOH606−22.887−37.261.253142.31OHETATM 2948OHOH607−18.24−38.612−0.598136.59OHETATM 2949OHOH608−25.023−29.916−12.36129.35OHETATM 2950OHOH609−1.652−24.53823.841133.65OHETATM 2951OHOH6100.152−4.24832.144145.52OHETATM 2952OHOH611−0.746−2.81621.838139.69OHETATM 2953OHOH6120.093−19.493−0.123144.37OHETATM 2954OHOH613−21.348−40.4160.449137.66OHETATM 2955OHOH6149.935−9.12220.852135.68OHETATM 2956OHOH615−9.451−9.23739.133132.82OHETATM 2957OHOH616−6.081−2.27129.649136.85OHETATM 2958OHOH617−26.115−3.07111.79134.96OHETATM 2959OHOH6181.061−18.06234.513137.13OHETATM 2960OHOH619−3.36−6.05738.878130.87OHETATM 2961OHOH620−28.99−32.2783.75145.31OHETATM 2962OHOH621−0.682−19.4462.372129.21OHETATM 2963OHOH622−10.43−23.454−15.329146.6OHETATM 2964OHOH623−26.508−16.82418.219142.03OHETATM 2965OHOH624−25.02−15.949−2.434138.51OHETATM 2966OHOH625−28.61−14.7647.347141.16OHETATM 2967OHOH62610.862−17.2818.37141.15OHETATM 2968OHOH6275.685−7.25618.393144.42OHETATM 2969OHOH628−22.867−19.186−12.162138.61OHETATM 297OOHOH629−3.111−31.69512.737136.89OHETATM 2971OHOH630−30.03−22.7223.7140.75OHETATM 2972OHOH631−3.984−25.80720.752135.86OHETATM 2973OHOH632−2.621−26.891−11.016145.77OHETATM 2974OHOH633−3.704−0.2729.333140.68OHETATM 2975OHOH634−0.477−23.10813.92148.58OHETATM 2976OHOH6352.261−24.01136.113139OHETATM 2977OHOH636−7.2580.36930.999132.49OHETATM 2978OHOH6371.793−5.62824.565141.09OHETATM 2979OHOH638−9.184−36.7724.865133.79OHETATM 2980OHOH639−28.895−30.857−11.271137.13OHETATM 2981OHOH640−27.809−37.3470.76135.8OHETATM 2982OHOH641−21.7984.23219.72139.57OHETATM 2983OHOH642−9.3−7.674.188140.43OHETATM 2984OHOH643−11.14−10.192−3.156141.84OHETATM 2985OHOH6449.521−22.45411.542148.13OHETATM 2986OHOH645−19.459−34.84524.2147.28OHETATM 2987OHOH646−5.996−25.202−11.174141.31OHETATM 2988OHOH647−25.5150.07920.078140.31OHETATM 2989OHOH648−17.053−40.643−4.693139.47OHETATM 2990OHOH649−5.075−13.727−1.977137.71OHETATM 2991OHOH650−18.252−20.03236.469152.94OHETATM 2992OHOH651−10.525−16.713−7.787150.42OHETATM 2993OHOH652−26.603−20.5516.045147.72OHETATM 2994OHOH6539.795−9.8366.305144.25OHETATM 2995OHOH654−26.963−38.3965.309144OHETATM 2996OHOH6554.84−22.3358.374135.47OHETATM 2997OHOH6567.985−8.05824.606154.06OHETATM 2998OHOH657−7.895−14.032−5.182150.86OHETATM 2999OHOH658−15.82−7.6071.831140.59OHETATM 3000OHOH659−30.032−39.265−4.097142.45OHETATM 3001OHOH660−13.064−23.295−15.487139.35OHETATM 3002OHOH661−9.468−42.82510.925149.04OHETATM 3003OHOH662−25.025−20.4724.37137.74OHETATM 3004OHOH66314.429−9.57917.245137.99OHETATM 3005OHOH6643.068−4.21232.466141.96OHETATM 3006OHOH6657.052−21.58529.996149.37OHETATM 3007OHOH6661.464−22.45933.93143.97OHETATM 3008OHOH66711.211−22.84420.278149.17OHETATM 3009OHOH66814.08−8.82814.04141.13OHETATM 3010OHOH6697.729−5.42115.019147.75OHETATM 3011OHOH670−27.524−28.658−11.786133.78OHETATM 3012OHOH6711.0930.58414.808145.14OHETATM 3013OHOH672−28.602−28.9876.608136.94OHETATM 3014OHOH673−1.707−18.179−2.651151.3OHETATM 3015OHOH674−28.516−26.965−13.989130.56OHETATM 3016OHOH675−18.54−0.9211.011142.85OHETATM 3017OHOH676−9.423−37.62813.434135.34OHETATM 3018OHOH677−0.62.48214.999134.45OHETATM 3019OHOH6787.51−9.42434.74132.82OHETATM 3020OHOH679−5.675−2.45839.724136.27OHETATM 3021OHOH680−28.281−20.4138.785138.88OHETATM 3022OHOH681−7.479−6.1438.182133.35OHETATM 3023OHOH682−8.663−28.61731.054142.06OHETATM 3024OHOH683−20.361−19.69738.36146.41OHETATM 3025OHOH684−1.2814.4912.993138.62OHETATM 3026OHOH6853.157−7.39827.107142.79OHETATM 3027OHOH686−3.957−40.357−6.228142.11OHETATM 3028OHOH687−12.984−40.7575.444143.87OHETATM 3029OHOH6885.496−6.59114.351140.95OHETATM 3030OHOH689−8.389−34.589−15.09144.94OHETATM 3031OHOH690−13.693−23.27738.418137.9OHETATM 3032OHOH691−24.58−22.03919.006142.55OHETATM 3033OHOH692−32.378−33.164−0.652135.17OHETATM 3034OHOH6937.74−7.59216.899145.17OHETATM 3035OHOH694−3.078−15.9340.801132.55OHETATM 3036OHOH6951.545−32.3311.679138.68OHETATM 3037OHOH696−13.291−39.41525.93138.96OHETATM 3038OHOH697−10.8716.31125.436143.63OHETATM 3039OHOH6982.111−28.7713.625147.5OHETATM 3040OHOH699−25.058−17.4420.303141.65OHETATM 3041OHOH700−26.881−20.967−11.816143.72OHETATM 3042OHOH701−18.579−29.94131.735147.55OHETATM 3043OHOH702−12.931−32.71328.639142.82OHETATM 3044OHOH7039.727−4.27113.634137.42OHETATM 3045OHOH704−27.58−9.37914.292138.1OHETATM 3046OHOH705−20.978−15.421−5.923147.01OHETATM 3047OHOH706−8.6672.09529.458142.59OHETATM 3048OHOH707−1.4180.13323.496148.61OHETATM 3049OHOH708−13.603−10.702−6.571145OHETATM 3050OHOH7094.41−13.2514.468143.85OHETATM 3051OHOH710−23.922−3.4524.197138.06OHETATM 3052OHOH7110.226−35.566−2.582143.2OHETATM 3053OHOH712−20.222−31.59222.479127.77OHETATM 3054OHOH713−22.635−30.12622.425131.56OHETATM 3055OHOH714−17.559−5.6858.831145.79OHETATM 3056OHOH7158.19−11.68833.399143.54OHETATM 3057OHOH71610.533−21.6124.327139.34OHETATM 3058OHOH717−24.657−30.22819.001143OHETATM 3059OHOH718−26.946−22.66617.665147.2OHETATM 3060OHOH7199.128−7.20219.12147OHETATM 3061OHOH720−11.86−4.729.98138.65OHETATM 3062OHOH721−12.774−6.8610.956147.14OHETATM 3063OHOH722−5.571−3.9332.406145.17OHETATM 3064OHOH723−20.186−32.19529.15145.57OHETATM 3065OHOH724−3.551−25.129−13.339147.19OHETATM 3066OHOH725−10.386−4.7422.482146.15OHETATM 3067OHOH726−7.038−27.167−17.385142.26OHETATM 3068OHOH72715.868−16.79322.193140.5OHETATM 3069OHOH728−14.832−5.69714.299148.99OHETATM 3070OHOH729−28.684−15.0390.609143.79OHETATM 3071OHOH730−2.557−30.90316.875143.03OHETATM 3072OHOH731−14.6572.1749.541148.86OHETATM 3073OHOH732−11.561−6.70641.726144.28OHETATM 3074OHOH733−27.931−31.0497.921140.28O


[0042]


Claims
  • 1. A crystal comprising LuxP.
  • 2. The crystal of claim 1 comprising a LuxP-ligand complex, the crystal diffracting X-rays to a resolution of greater than 5.0 Angstroms.
  • 3. The crystal of claim 2 wherein the resolution is greater than 2.8 Å.
  • 4. The crystal of claim 2 wherein the resolution is greater than 1.5 Å.
  • 5. The crystal of claim 2 in which the ligand comprises boron.
  • 6. The crystal of claim 2, in which the ligand comprises a furan moiety.
  • 7. The crystal of claim 2, in which the ligand comprises autoinducer-2.
  • 8. The crystal of claim 7 in which the ligand has the chemical formula:
  • 9. A method of using the crystal of claim 1 to identify whether a ligand binds to LuxP, comprising obtaining the atomic coordinates in the crystal of at least a selected portion of LuxP; using the atomic coordinates to model the selected portion; identifying a potential ligand; and docking the potential ligand to the selected portion of LuxP.
  • 10. The method of claim 9, wherein the selected portion comprises an amino acid residue selected from the group consisting of Trp 82, Gln 77, Ser 79, Asp 267, Thr 266, Trp 289, Arg 310, Arg 215, and Asn 159 according to Table 1.
  • 11. The method of claim 9 in which information regarding the selected portion is stored on a computer.
  • 12. The method of claim 9 in which a computer is used for the identifying of the potential ligand or the docking of the potential ligand to the binding site, or both.
  • 13. The method of claim 9, further comprising obtaining a sample of the potential ligand and contacting the sample with a prokaryotic cell.
  • 14. A ligand identified by the method of claim 9.
  • 15. A pharmaceutical composition comprising the ligand of claim 14.
  • 16. The pharmaceutical composition of claim 15 in which the ligand is a compound having the chemical formula:
  • 17. A method of treatment comprising administering the pharmaceutical composition of claim 15 to a human in an amount that is therapeutically effective to treat a bacterial infection.
RELATED APPLICATION INFORMATION

[0001] This application claims priority to U.S. Provisional Application Serial No. 60/314,705, filed Aug. 24, 2001, which is hereby incorporated by reference in its entirety. [0002] This application is related to U.S. patent application Ser. No. [Attorney Docket No. QUOREX.0110], filed Aug. 22, 2002, which is hereby incorporated by reference in its entirety.

FEDERAL FUNDING

[0003] This invention was funded in part through grants from the National Institutes of Health, the National Science Foundation, and the Office of Naval Research. Therefore, the federal government has certain rights in this invention.

Provisional Applications (1)
Number Date Country
60314705 Aug 2001 US