WO2011160126A2 - S-adenosyl-(l)-homocysteine (sah) riboswitches and compositions and uses thereof - Google Patents

Abstract

The atomic structure of the binding pocket of the SAH riboswitch has been resolved. Compounds identified and optimized using this information can be used to stimulate, activate, inhibit and/or inactivate the SAH riboswitch.

Description

S-ADENOSYL-(L)-HOMOCYSTEI E (SAH) RIBOSWITCHES AND COMPOSITIONS AND USES THEREOF

CROSS REFERENCE TO RELATED APPLICATION

This application claims the benefit of US Provisional Application No. 61/356,494 filed June 18, 2010, the contents of which are incorporated herein by reference.

FIELD OF THE IN VENTION

The present invention generally pertains to the fields of molecular biology, regulation of gene expression, RNA crystallization, X-ray diffraction analysis, three-dimensional structure determination, structure based rational drug design, and molecular modeling of 5- adenosyl-(L)-homocysteine (SAH) riboswitches.

BACKGROUND OF THE INVENTION

Riboswitches are regulatory elements found within the 5 '-untranslated regions (5'- UTRs) of many bacterial mRNAs. Riboswitches control gene expression in a cis-fashion through their ability to directly bind a specific small molecule metabolite. Ligand recognition is effected by the first domain of the riboswitch, termed the aptamer domain while the second, the. expression platform, transduces the binding event into a regulatory switch. The switch includes an RNA element that can adapt to one of two mutually exclusive secondary structures. One of these structures is a signal for gene expression to be "on" and the other conformation turns the gene "off ". In Bacillus subtilis and other gram positive bacteria, it is believed riboswitches control greater than 2% of all genes, many of which are important for key pathways controlling the amino acid, nucleotide and cofactor metabolism.

S-adenosyl-(L)-homocysteine (SAH) riboswitches are regulatory elements found in bacterial mRNAs that up-regulate genes involved in the S-adenosyl-(L)-methionine (SAM) regeneration cycle. To understand the structural basis of S AH-dependent regulation by RNA, we have solved the structure of its metabolite-binding domain in complex with SAH. This structure reveals an unusual pseudoknot topology that creates a shallow groove on the surface of the RNA that binds SAH primarily through interactions with the adenine ring and methionine main chain atoms and discriminates against SAM through a steric mechanism. Chemical probing and calorimetric analysis indicate that the unliganded RNA can access bound-like conformations that are significantly stabilized by SAH to direct folding of the downstream regulatory switch. Metabolites bearing an adenine ring, including ATP, bind this aptamer with sufficiently high affinity such that normal intracellular concentrations of these compounds may influence regulation of the riboswitch.

S-adenosyHI- -methionine (SAM), one of the most utilized molecules in biology, serves as the primary methyl group donor in a diverse array of chemical reactions (Fontecave et al. 2004). Because of its central role in cellular homeostasis, the intracellular SAM concentration is strictly controlled by a variety of regulatory mechanisms. In many bacteria, the primary means of regulation are SAM-responsive riboswitches. These are c j-acting RNAs commonly found in the 5'-untranslated region (UTR) of bacterial mRNAs that directly bind SAM with high affinity and specificity to control transcription or translation (Grundy and Henkin 1998; Mironov et al. 2002; Winkler et al. 2003; azanov et al. 2007). The importance of this mode of SAM regulation in bacteria is underscored by the discovery that there are at least six classes of SAM sensitive regulatory elements distributed across a broad spectrum of bacterial clades (Wang and Breaker 2008; Weinberg et al. 2010).

The by-product of methylation by SAM, S-adenosyl-(L)-homocysteine (SAH) is a potent competitive inhibitor of many SAM-utilizing enzymes (Ueland 1982). At elevated concentrations, SAH is toxic and must be degraded by SAH hydrolase (a cY) to adenosine and homocysteine as part of the SAM regeneration cycle (Loenen 2006). Recently, riboswitches that up-regulate expression of SAH hydrolase or 5-methyltetrahydrofolate- homocysteine methyltransferase ( netH), another SAM recycling enzyme, were identified in proteobacteria and actinobacteria (Wang et al. 2008). These riboswitches promote expression of the mRNA via an SAH-stabilized conformation that either prevents formation of a rho- independent transcriptional terminator or exposes the Shine-Dalgarno sequence to permit ribosome binding (Wang et al. 2008). Intriguingly, the SAH riboswitch has been shown to be capable of regulating gene expression in human cells as an engineered ribosomal frame- shifting pseudoknot (Chou et al. 2010).

To properly regulate SAM metabolism, both SAM- and SAH-binding riboswitches must discriminate between these closely related compounds with high fidelity. The SAM-I riboswitch achieves a 550-fold level of discrimination for SAM over SAH through an electrostatic mechanism in which carbonyl oxygens in two universally conserved A-U pairs are placed adjacent to SAM's positively charged sulfonium ion (Montange and Batey 2006; Montange et al. 2010). Two other classes of SAM-sensing riboswitches whose structures have been solved in complex with SAM display similar mechanisms of selective binding (Gilbert et al. 2008; Lu et al. 2008). SAH riboswitches must be able to achieve equivalent levels of discrimination between these compounds. Comparison of the binding affinities of the Dechloromonas aromatica metH SAH riboswitch for SAM and SAH indicates that this RNA preferentially binds SAH with a 1000-fold higher affinity (Wang et al. 2008). Summary of the Invention

To better understand the molecular basis of these interactions, we solved the structures of SAH-specific riboswitch from Ralstonia solanacearum (Rso) in complex with

SAH at 2.8 and 2.18 A resolution.

Embodiments of the present invention include a SAH binding compound including a molecule having a three-dimensional structure corresponding to atomic coordinates derived from at least a portion of an atomic model of SAH riboswitch.

The invention also provides:

1.1 An isolated co-crystal of a SAH-specific riboswitch with a ligand, wherein the co- crystal is capable of resolution to 2.8 A or less by X-ray diffraction.

1.2 The co-crystal of 1.1 wherein the ligand is SAH.

1.3 The co-crystal of 1.1 or 1.2 having substantially the coordinates of the co-crystals described in the Protein Data Bank accession number 3NPN, 3NPQ, and as provided herein.

1.4 The co-crystal of any of 1.1 - 1.3 having substantially the cell dimensions and bond angles of the SAH bound SAH riboswitch as set forth in Table 1 below.

The invention further provides

a. a computer program for depicting, modeling or analyzing the structure of a SAH-specific riboswitch, a ligand or putative ligand for a SAH -specific riboswitch, or a SAH -specific riboswitch bound to a ligand wherein the computer program comprises data substantially corresponding to the atomic coordinates for at least the ligand binding pocket of riboswitch aptamer domain of the co-crystals described in the Protein Data Bank accession number 3NPN, and or 3NPQ;

b. a computer usable medium (e.g., CD, DVD, flash drive, hard drive, or

machine readable data storage medium) having a computer readable program code comprising said computer program; and a computer comprising said computer usable medium. c. a computer comprising said computer usable medium

The invention further provides a method of identifying a compound that interacts with a SAH-specific riboswitch comprising modeling the atomic structure of the ligand binding pocket of the riboswitch aptamer domain using the above described computer program, modeling the atomic structure of a test compound, identifying test compounds that are likely to bind to the ligand binding pocket of the riboswitch aptamer domain, and optionally measuring binding of the test compounds to the riboswitch in a binding assay, and optionally further measuring interaction of the test compound with an enzyme having SAH as substrate.

One aspect of the present invention provides for methods of identifying a compound that associates with a SAH riboswitch including modeling at least a portion of the atomic structure as depicted herein with a test compound; and determining the interaction between the test compound and the SAH riboswitch structure.

[0008] Certain embodiments herein concern crystalline atomic structures of SAM-II riboswitches. In accordance with the methods, the structures may also be used for modeling and assessing the interaction of a riboswitch with a binding ligand.

In other embodiments herein, a compound may be identified that associates with the SAH riboswitch and reduces bacterial gene expression or associates with the SAH riboswitch and induces bacterial gene expression. In a more particular embodiment, a bacteria can be a gram negative bacteria. In accordance with these embodiments, atomic coordinates of the atomic structure can include at least a portion of the atomic coordinates listed identified herein for atoms wherein said association determination step can include determining a minimum interaction energy, a binding constant, a dissociation constant, or a combination thereof, for the test compound in the model of the SAH riboswitch. Such atoms may include those identified in tables 2 and or 5. In some particular embodiments, an association determination step can include determining the interaction of the test compound with a nucleotide of SAH riboswitch.

Riboswitches function to control gene expression through the binding or removal of a trigger molecule. The trigger molecule for a riboswitch (as well as other activating compounds) can be used to activate a riboswitch. Riboswitches can also be deactivated by, for example, removing trigger molecules from the presence of the riboswitch. A riboswitch can be blocked by, for example, binding of an analog of the trigger molecule that does not activate the riboswitch. Also disclosed are compositions and methods for altering expression of an RNA molecule, or of a gene encoding an RNA molecule, where the RNA molecule includes a SAH riboswitch, by bringing a compound into contact with the RNA molecule. Riboswitches function to control gene expression through the binding or removal of a trigger molecule. Thus, subjecting an RNA molecule of interest that includes a SAH riboswitch to conditions that activate, deactivate or block the riboswitch can be used to alter expression of the RNA. Expression can be altered as a result of, for example, termination of transcription or blocking of ribosome binding to the RNA. Binding of a trigger molecule or an analog thereof can, depending on the nature of the riboswitch, reduce or prevent expression of the RNA molecule or promote or increase expression of the RNA molecule.

Also disclosed are compositions and methods for regulating expression of a naturally · occurring gene or RNA that contains a SAH riboswitch by activating, deactivating or blocking the riboswitch. If the gene is essential for survival of a cell or organism that harbors it, activating, deactivating or blocking the lysine riboswitch can result in death, stasis or debilitation of the cell or organism. For example, activating a naturally occurring riboswitch in a naturally occurring gene that is essential to survival of a microorganism can result in death of the microorganism (if activation of the riboswitch turns off or represses expression). This is one basis for the use of the disclosed compounds and methods for antimicrobial, antibiotic and herbicidal effects.

Disclosed herein is a method of inhibiting gene expression, the method comprising bringing into contact a compound and a cell. The cell can be identified as being in need of inhibited gene expression. The cell can be a plant cell, for example, and the compound can kill or inhibit the growth of the plant cell. The compound and the cell-can be brought into contact by administering the compound to a subject. In one example, the compound is not a substrate for enzymes of the subject that have SAH as a substrate.

Further disclosed is a composition comprising the compound described above and a regulatable gene expression construct comprising a nucleic acid molecule encoding an RNA comprising a SAH riboswitch operably linked to a heterologous coding region, wherein the SAH riboswitch regulates expression of the RNA, wherein the SAH riboswitch and coding region are heterologous. The SAH riboswitch can produce a signal when activated by the compound. For example, the riboswitch can change conformation when activated by the compound, and the change in conformation can produce a signal via a conformation dependent label. Furthermore, the riboswitch can change conformation when activated by the compound, wherein the change in conformation causes a change in expression of the coding region linked to the riboswitch, wherein the change in expression produces a signal. The signal can be produced by a reporter protein expressed from the coding region linked to the riboswitch.

Also disclosed is a method comprising: (a) testing the compound as described above for inhibition of gene expression of a gene encoding an RNA comprising a SAH riboswitch, wherein the inhibition is via the SAH riboswitch, and (b) inhibiting gene expression by bringing into contact a cell and a compound that inhibited gene expression in step (a), wherein the cell comprises a gene encoding an RNA comprising the SAH riboswitch, wherein the compound inhibits expression of the gene by binding to the SAH riboswitch.

Disclosed herein is also a method of inhibiting growth of a cell, such as a bacterial or fungal cell, that is in a mammalian subject, the method comprising administering an effective amount of a compound to the subject. This can result in the compound being brought into contact with the cell. The subject can have, for example, a bacterial infection, and the bacterial cells can be the cells to be inhibited by the compound. The bacteria can be any bacteria having the SAH riboswitch. Bacterial growth can also be inhibited in any context in which bacteria are found. For example, bacterial growth in fluids, biofilms, and on surfaces can be inhibited. The compounds disclosed herein can be administered or used in combination with any other compound or composition. For example, the disclosed compounds can be administered or used in combination with another antimicrobial compound.

Also disclosed are compositions and methods for selecting and identifying compounds that can activate, deactivate or block a riboswitch. Activation of a riboswitch refers to the change in state of the riboswitch upon binding of a trigger molecule. A riboswitch can be activated by compounds other than the trigger molecule and in ways other than binding of a trigger molecule. The term trigger molecule is used herein to refer to molecules and compounds that can activate a riboswitch. This includes the natural or normal trigger molecule for the riboswitch and other compounds that can activate the riboswitch. Natural or normal trigger molecules are the trigger molecule for a given riboswitch in nature or, in the case of some non-natural riboswitches, the trigger molecule for which the riboswitch was designed or with which the riboswitch was selected (as in, for example, in vitro selection or in vitro evolution techniques). Non-natural trigger molecules can be referred to as non-natural trigger molecules.

Deactivation of a riboswitch refers to the change in state of the riboswitch when the trigger molecule is not bound. A riboswitch can be deactivated by binding of compounds other than the trigger molecule and in ways other than removal of the trigger molecule.

Blocking of a riboswitch refers to a condition or state of the riboswitch where the presence of the trigger molecule does not activate the riboswitch. Activation of a riboswitch can be assessed in any suitable manner. For example, the riboswitch can be linked to a reporter RNA and expression, expression level, or change in expression level of the reporter R A can be measured in the presence and absence of the test compound. As another example, the riboswitch can include a conformation dependent label, the signal from which changes depending on the activation state of the riboswitch. Such a riboswitch preferably uses an aptamer domain from or derived from a naturally occurring riboswitch. As can be seen, assessment of activation of a riboswitch can be performed with the use of a control assay or measurement or without the use of a control assay or measurement. Methods for identifying compounds that deactivate a riboswitch can be performed in analogous ways.

Also disclosed are compounds made by identifying a compound that activates, deactivates or blocks a riboswitch and manufacturing the identified compound. ' This can be accomplished by, for example, combining compound identification methods as disclosed elsewhere herein with methods for manufacturing the identified compounds. For example, compounds can be made by bringing into contact a test compound and a riboswitch, assessing activation of the riboswitch, and, if the riboswitch is activated by the test compound, manufacturing the test compound that activates the riboswitch as the compound.

Also disclosed are compounds made by checking activation, deactivation or blocking of a riboswitch by a compound and manufacturing the checked compound. This can be accomplished by, for example, combining compound activation, deactivation or blocking assessment methods as disclosed elsewhere herein with methods for manufacturing the checked compounds. For example, compounds can be made by bringing into contact a test compound and a riboswitch, assessing activation of the riboswitch, and, if the riboswitch is activated by the test compound, manufacturing the test compound that activates the riboswitch as the compound. Checking compounds for their ability to activate, deactivate or block a riboswitch refers to both identification of compounds previously unknown to activate, deactivate or block a riboswitch and to assessing the ability of a compound to activate, deactivate or block a riboswitch where the compound was already known to activate, deactivate or block the riboswitch.

Disclosed herein is also a method of inhibiting growth of a cell, such as a bacterial cell, that is in a subject, the method comprising administering an effective amount of a compound as disclosed herein to the subject. This can result in the compound being brought into contact with the cell. The subject can have, for example, a bacterial infection, and the bacterial cells can be the cells to be inhibited by the compound. The bacteria can be any bacteria, such as bacteria from the genus Bacillus, Actinobacillus, Clostridium, Desulfitobacterium,

Enter ococcus, Erwinia, Escherichia, Exiguobacterium, Fusobacterium, Geobacillus, Haemophilus, Idiomarina, Lactobacillus, Lactococcus, Leuconostoc, Listeria, Moorella, Oceanobacillus, Oenococcus, Pasteurella, Pediococcus, Shewanella, Shigella, Solibacter, Staphylococcus, Thermoanaerobacter, Thermotoga, and Vibrio, for example. Bacterial growth can also be inhibited in any context in which bacteria are found. For example, bacterial growth in fluids, biofilms, and on surfaces can be inhibited. The compounds disclosed herein can be administered or used in combination with any other compound or composition. For example, the disclosed compounds can be administered or used in combination with another antimicrobial compound.

BRIEF DESCRIPTION OF THE DRAWINGS The following drawings form part of the present specification and are included to further demonstrate certain embodiments of the present invention. The embodiments may be better understood by reference to one or more of these drawings in combination with the detailed description of specific embodiments presented herein.

Figure 1 depicts the structure of the SAH aptamer. (A) The secondary structure of the modified sequence of the Rso SAH riboswitch is shown with paired regions PI, P2, and P4 (blue), joining region J4/2 (orange), J2/1 (green), and Jl/4 (cyan). The SAH ligand is depicted as a red icon and nucleotides that are disordered or involved in a domain swap are colored gray. Base interactions are represented using the notation of Leontis and Westhof (2001). (B) Cartoon representation of the aptamer tertiary architecture is shown with the color scheme used in A. SAH is shown in red and the dots represent the van der Waals surface of SAH. Gray dots depict nucleotides that could not be modeled into the electron density map. (C) The tertiary structure from B rotated 90° to emphasize that the adenine ring from SAH participates in the P2 P4 coaxial stack.

FIGURE 2 depicts the domain-swapped dimer of the SAH riboswitch. (A) Nucleotides 36-38 form base-pairing interactions with nucleotides 1-3 of an adjacent molecule. Nucleotides 39- 42 could not be clearly built into the electron density map, but the breaks in the chain are sufficiently close (double arrow) to allow for these nucleotides. Inspection of the lattice indicated no other possible way to connect two breaks with a spacing of <20 A distance between them. Note that the architecture of the domain swap is a Holliday junction with no unpaired nucleotides in the four- way junction. (B) NMIA chemical probing of a

crystallization construct (left) and the wild-type RNA (right) sequence shows that the last two nucleotides in PI are frayed in solution regardless of SAH binding. Nucleotides 32-38 from the left panel correspond to positions 46-52 in the right panel.

FIGURE 3 illustrates SAH recognition. (A) The SAH binding pocket is shown with a color scheme consistent with Figure 1 with the exception that SAH is colored salmon. Hydrogen bonds are shown as black dotted lines and the black arrow shows the distance between the sulfur on SAH and 04' of A29. (B) This orientation shows the top-down view of SAH in the binding pocket emphasizing the sheared G l 5 ASAH pair along with the hydrogen bonding interactions that G 15 makes with the phosphate backbone. The orange mesh around SAH represents a "prime-and-switch" map, a means of reducing model bias (Terwilliger 2004), contoured at 1.0 σ to demonstrate that the presence and placement of the ligand is strongly supported by the crystallographic data. (C) The left panel shows SAH bound in the deep cleft created by the Rso riboswitch aptamer and the right panel shows SAH bound to a similar cleft created by the Mesembryanthemum crystallinum phenylpropanoid and flavonoid O- methyltransferase (Kopycki et al. 2008). The surface representation shown in blue depicts the van der Waals surface of the RNA or protein. FIGURE 4 is superposition of SAH and S-adenosylmethionine (SAM). (A) Close-up of the ligand binding pocket with SAH (mauve) and SAM (magenta) aligned. The chemical difference between the two compounds is the presence of a methyl group (epsilon) on SAM, as well as a positive charge on the sulfur atom. Note the projection of the methyl group toward the base of G31. (B) Back side of the binding pocket, with SAM, A29, and G31 shown as van der Waals spheres. The methyl group of SAM sterically clashes with C4' of A29 and N7 of G31 if it is superimposed upon SAH, indicating S AH/SAM discrimination is through a steric mechanism.

FIGURE 5 illustrates MgC12 stabilizes the P2b helix. (A) NMIA chemical probing shows that nucleotides in the P2b helix become protected as a function of MgC12 concentration. Addition of SAH in the absence of MgC12 results in a similar and more intense protection pattern (right). (B) Cobalt (III) hexamine is found adjacent to the A18«C27 and A17^«C28 base pairs in the crystal structure, suggesting the presence of a metal cation binding site. Hydrogen bonds are shown as gray dotted lines.

FIGURE 6 illustrates temperature-dependent NMIA reactivity of the SAH riboswitch aptamer domain. (A) Sequencing gel with secondary structure elements labeled and colored as in Figure 1. Sequencing lanes are labeled G and A for guanosine and adenosine positions, respectively. The temperature gradient is depicted as a black triangle above the gel with each lane representing a 5°C increase in temperature from 20 to 70°C. The left half of the gel shows reactions without SAH (-SAH), while the right side shows reactions with SAH (+SAH). Control reactions in which the NMIA reactant was omitted are labeled -NMIA -SAH (without SAH) and -NMIA +SAH (with SAH). (B) The difference in TM (TM.+SAH - TM -SAH) are colored onto the tertiary structure. A negative value is shown in black, and a difference of <5°C, 5-10°C, 10-15°C, 15-20°C, or >20°C is colored blue, green, yellow, orange, or red, respectively. Blue dots correspond to nucleotides that could not be modeled into the electron density, and SAH is shown in magenta.

FIGURE 7 shows isothermal titration calorimetry reveals two different heat capacity regimes. The graph shows the change in binding enthalpy (ΔΗ, kcal mol-1) plotted against temperature ( ). A trend line is drawn through the data in each temperature regime, and the slope of this line defines the heat capacity change (ACP).

FIGURE 8 is a model of SAH riboswitch aptamer folding in Mg2+ or SAH. Blue cylinders represent the PI , P2, and P4 helices, and J4/2, J2/1, and Jl/4 are shown in orange, green, and gray, respectively. In the absence of Mg2+ and SAH, the pseudoknot secondary structure is formed, the junction regions are dynamic (represented by dashed lines), and the P2b helix is not stably formed (left). In the presence of physiological magnesium concentrations (0.5-1 mM Mg2+), P2b helix formation becomes more favorable (shown as orange cylinders extending the P2 and P4 helices), but the J2/1 and Jl/4 regions remain dynamic. SAH binding is supported in the presence or absence of magnesium; the structures of each are equivalent. SAH binding promotes a stable P2b helix and P2/P4 coaxial stack and the J2/1 and Jl/4 regions become structured. Stabilization of the P4 helix determines the fate of the regulatory switch that either occludes or exposes the Shine-Dalgarno sequence (SD, red) for

translational regulators in the absence or presence of SAH, respectively. FIGURE 9 is a comparision of the wild type Ralstonia solanacearum UW551 SAH riboswitch aptamer domain sequence (a) to the sequence used for crystallization of the RNA- SAH complex (b). The secondary structure reflects the pairing observed in the crystal structure; the red shape denotes SAH. Four sets of changes have been made to the RNA to promote transcription and crystallization (nucleotides denoted in open font). Within the PI helix the 5'-sequence was changed to GGA for T7 transcription along with the compensatory changes on the other side of the helix. Second, the terminal nucleotide was changed from G to A. Third, the sequence of P2 was varied in the stem and loop region to find a variant that crystallized well. Fourth, to improve diffraction, a uridine within P4 was changed to a cylidine.

Figure 10 is a plot of calculated midpoint of the NMIA chemical modification transition, which is inferred as the local melting temperature, as a function of nucleotide position in the wild type Rso SAH aptamer. Circles represent data in the absence of SAH and the triangles are in the presence of SAH. Elements of secondary structure are denoted at the top.

DETAILED DESCRIPTION OF THE INVENTION

To determine the basis for ligand recognition and specificity by this regulatory RNA, we have solved the crystal structure of the SAH riboswitch aptamer domain from the plant pathogen Ralstonia solanacearum (Rso) in complex with SAH. This riboswitch is found upstream of ahcY and appears to control expression at the transcriptional level by promoting formation of a transcriptional antiterminator. The structure of its aptamer domain reveals an uncommon pseudoknot architecture with SAH bound to a cleft formed at the interface between the three helices that define the conserved secondary structure. Discrimination arises from packing of SAH's sulfoether moiety against the RNA such that SAM's additional methyl group creates a steric clash that precludes high affinity binding. Features of the RNA structure not predicted by a previous study (Wang et al. 2008) were validated by

characterizing the SAH-binding activity of a set of mutants using isothermal titration calorimetry (ITC). Chemical probing and calorimetric analyses suggest that the free state of the riboswitch aptamer domain can access bound-like conformations, particularly at lower temperatures or higher magnesium concentrations. SAH binding stabilizes the overall RNA structure suggesting a regulatory mechanism in which SAH induces limited local conformational changes, but significantly stabilizes helical elements of the aptamer to preclude an alternative secondary structure that involves the 3'-helix of the aptamer.

Regulation by SAH may be further complicated by the ability of the RNA to bind ATP with an equilibrium dissociation constant ( -D,a_PP) >100-fold lower than its typical cellular concentration (Bennett et a!. 2009). Adenine-bearing metabolites may act as competitive inhibitors of this riboswitch in vivo.

RNA crystallization and structure determination

To obtain crystals of the riboswitch-SAH complex, we screened 10 of the smallest phylogenetic variants, all of which lacked a nonconserved helix (P3) that is absent from 34% of known sequences (Wang et al. 2008). A sequence from Rso that regulates the cY gene yielded initial hits in crystallization trials and this sequence was modified to produce crystals that improved diffraction quality. Several modifications of this RNA were made to promote crystallization and to solve the structure. The first contains a truncated P2 helix and a Ul 3C point mutation that yielded diffraction to 2.8 A (Table 1. Crystal A) and a suitable iridium (III) hexamine derivative for obtaining phase information. Higher resolution data (2.18 A) (Table 1, Crystal B) were obtained by changing the tetraloop sequence engineered in L2 from GAAA to GAGA (sequence shown in Fig. 1A). Both sets of data yielded electron density maps of sufficient quality to build a model that contained the SAH ligand and all residues of the RNA except for four residues involved in a domain swap (nucleotides 39-42);

crystallographic statistics are presented in Table 1 .

Three-dimensional data generation may be provided by an instruction or set of instructions, such as a computer program or commands for generating a three-dimensional structure or graphical representation from structure. The graphical representation can be generated or displayed by commercially available software programs, such as SOLVE,

RESOLVE (Terwilliger et al., Methods Enzymol. 374: 22-37 (2003)), O (Jones et. al., Acta Crystallogr. A47: 1 10- 1 19 ( 1991 )), PROCHECK (Laskowski et al., J. Appl. Crystallogr. 26: 283-291 ( 1993)), MOLSCRIPT ( raulis et al., J. appl. crystallogr. 24: 946-950 (1991)), Raster3D (Merrit & Bacon et al., Methods Enzymol. 277: 505-524 (1997)) and GRASP (Nicholls et al., Proteins 1 1 : 281 -296 (1991)), which are incorporated herein by reference. Other docking software suitable for use are known by those of skill in the art, and may include DOCK (University of California San Francisco), AutoDock (Scripps Research Institute), Molegro Virtual Docker (Molegro ApS, University of Aarhus, Denmark), Hex Protein Docking (University of Aberdeen, UK), and GRAMM Protein docking software (Center for Bioinformatics, University of Kansas).

To verify that these alterations from the wild-type sequence did not significantly perturb the binding activity, we measured the affinity of these RNAs for SAH by isothermal titration calorimetry (ITC). The sequence containing all of the alterations used to obtain the highest resolution data set has a slightly higher affinity for SAH as compared to wild-type RNA (32 versus 18 nM for the wild-type and crystal sequences, respectively). These affinities are similar to those measured for SAH riboswitches from D. aromatica and Pseudomonas syringae, as measured by in-line probing (Wang et al. 2008), demonstrating that the binding characteristics of the Rso SAH riboswitch are representative of other phylogenetic variants. Structure of the SAH riboswitch bound to SAH The conserved secondary structure of the SAH riboswitch adopts a fold classified as an "LL-type" pseudoknot (Fig. 1A: Han and Byun 2003), a far more infrequent type than the classic "H-type" pseudoknot employed by the SAM-II (Gilbert et al. 2008) and pre-Qi ( ang et al. 2009; Klein et al. 2009; Spitale et al. 2009) riboswitches. The three helices are arranged such that P2 and P4 coaxially stack and PI lies perpendicular to them (Fig. 1 B.C). The coaxial stack between P2 and P4 is facilitated by the formation of helix P2b, which is largely comprised of noncanonical base-pairing interactions between highly conserved nucleotides (U14^«A29, C16-G31 , A17^«C28, and A 18-C29) (FjgOA) in joining regions J2/1 and J4/2. Adenosine residues from J 1/4 dock into the minor groove of P I , providing a structural anchor that stabilizes the overall topology, a common means of stabilizing RNA tertiary architecture (Nissen et al. 2001 ; Xin et al. 2008). The only other known structure of an LL-type pseudoknot is found in the hepatitis delta virus ribozyme, but a second internal pseudoknot (Pl . l) further constrains the organization of the helices with respect to one another such that they are all oriented parallel to one another (Ferre-D'Amare et al. 1998). Thus, the SAH riboswitch aptamer likely represents the true architecture of an isolated LL-type pseudoknot.

In the crystal lattice, each RNA is involved in a domain swap with a neighboring molecule such that the last three nucleotides on the 3 '-side of the PI helix are paired with the 5'-side of the P I helix of the adjacent RNA (Fig. 2AV Because of the topological constraint of connecting PI to P4, the fraying of P I that permits the domain swap may reflect its structure in solution. To address this, we probed the RNA's structure using selective 2'- hydroxyl acylation analyzed by primer extension (SHAPE) (Merino et al. 2005). This method interrogates the RNA structure using N-methylisatoic anhydride (NMIA), which reacts with 2'-hydroxyl groups within residues that can sample the C2'-endo sugar-pucker conformation (Gherghe et al. 2008). We probed both the wild-type and crystallized Rso aptamer sequences in the presence and absence of SAH. Within the PI helix of both RNAs, the 2'-hydroxyls of the last two base pairs are more reactive than the rest of the helix, indicating the end of the 5'- end of the helix is frayed (Fig. 2B). These data reveal the PI helix is partially melted, thereby increasing the effective length of the Jl/4 linker. Notably, phylogenetic variants show highly divergent lengths of Jl/4, with the majority containing an additional helix, P3, within Jl/4, which may further facilitate pseudoknot formation (Wang et al. 2008).

SAH recognition and discrimination against SAM

SAH is located within a cleft created by the minor grooves of P2b and PI. The binding site is lined by a cluster of highly conserved residues (>98% conservation) (Wang et al. 2008) that form hydrogen bonding interactions with the adenine ring and the methionine main chain atoms of SAH (Fig. 3A). The adenine ring intercalates between the nucleobases of A29 and C16 and forms a sheared G-A pair with G15 (Fig. 3B). The a-amine of SAH is close to N3 and a nonbridging phosphate oxygen of G30, indicating that this moiety forms a charge-charge interaction at the intermolecular interface. The carboxylate oxygens form hydrogen bonding interactions with the 2'-hydroxyl groups of G47 and G3 1 (Fig. 3A). It is important to note that the contacts between the homocysteine main chain atoms and RNA are slightly different in the three protomers in the asymmetric unit. Likely, the ligand does not form all of the possible hydrogen bonding interactions with the RNA as shown, but rather only a majority at any given time.

In the observed structure, SAH is 74% solvent inaccessible, with the 2'-OH, 3'-OH, and sugar edge of adenine projecting away from the RNA. Previously, it was found that alteration of these groups in SAH analogs severely impairs binding (Wang et al. 2008). We speculate that these effects reflect the sensitivity of the R A to a change in sugar pucker of SAH as a result of 2'- or 3'-deoxy substitutions or weakening of base stacking by a 3-deaza substitution or addition of a 2-amino group. Another analog tested contains an arabinose sugar rather than ribose (Wang et al. 2008). While this sugar maintains the i'-endo pucker, as observed in 9-P-D-arabinofuranosyladenine (Sundaralingam 1975), it also is severely impaired in binding. Modeling of this sugar into the structure indicated that the 2'-hydroxyl group would sterically clash with A29, explaining why this compound binds the riboswitch poorly. Interestingly, unlike the ligand binding pockets of other riboswitches that are extensively buried within the core of the RNA, this site is reminiscent of surface-accessible active sites often found in protein enzymes that use SAM as a cofactor (Fig. 3C: Kopycki et al. 2008).

Discrimination between SAH and SAM is mediated by interactions between the ligand's sulfoether moiety and the RNA backbone. The sulfur atom of SAH is in van der Waals contact with 04' of A29 (3.2 A) (Fig. 3A1. SAM chemically differs from SAH only by the presence of a methyl group on the sulfur atom and the associated positive charge (sulfonium cation). To illuminate how SAM might occupy this binding pocket, we superimposed it upon SAH (Fig. 4). If SAM binds this RNA in the same conformation as SAH, a steric clash would occur between the methyl group on SAM and the ribose C4' of A29 and N7 of G31. This suggests that the primary mechanism for discrimination between SAH and SAM is by steric occlusion of the latter.

Mutational analysis verifies base-pairing interactions in the binding pocket The secondary structure of the SAH riboswitch was predicted from an alignment of

68 nonredundant sequences using the covariation model in CMfinder, an algorithm that predicts base pairs with 79% accuracy (Yao et al. 2006). Overall, the structure agrees well with this analysis. However, there are base pairs within the core that could not be accurately predicted due to a lack of sufficient covariation. For example, two predicted base pairs in the P4 helix (U14-G47 and G15-C46) are not present in the current structure. Instead, these four bases participate in interactions that line the binding pocket and form direct contacts with SAH. Moreover, we identified a base pair between CI 6 and G31 not predicted due to the 100% conservation of these nucleotides.

We verified each unpredicted base pairing interaction around the SAH binding pocket using a compensatory mutagenesis strategy with the wild-type Rso SAH aptamer. The apparent binding affinity 0Κο,₃ρ_Ρ) of each R A for SAH was measured using ITC (Table 2). Disrupting single point mutations of the G30-C46 and G31-C16 Watson-Crick pairs that flank SAH strongly disrupt binding activity, and in both cases the compensatory mutation yielded a moderate (approximately five- to 10-fold) improvement in SAH affinity.

Interestingly, ~7% of known sequences contain guanosine at both positions 30 and 46, suggesting that a G30 G46 pair is tolerated. The affinity of a C46G mutant was found to be the same as the G30A/C46U construct, consistent with the observed phylogenetic conservation pattern at this position. In one sequence from a Frankia species the C30-G46 transversion is observed. Introduction of this variation in the context of the Rso sequence shows a near wild-type binding affinity. The other base pair flanking the binding pocket,

A29-U 14, does not form a canonical Watson-Crick base pair, however, transversion of these positions increases the activity by 10-fold over the A29U mutation. TABLE 2. Binding affinity measurements of mutations of the SAH

riboswitch

NA mulation K_D_ _app (_μΜ) lKo/K_aw)

Wild type 0.032 0.004 1

C30-C46 pair

C30A 60 -»- 10 1 900

C30A C46U 1 3 2 410

C46G 1 4 + 1 460

C30C C46C 0. 0.03 5

G31 -C16 pair

C31 U 3 1 93

G31 U/C I 6A 0.5 0.2 1 6

A29U/U 1 A 1 .1 0.2 36

P4 helix

C 10C/ 51 C, 0.06 0.006 1

C1 1 C/C50C,

G 1 2C/C49G

G I 0A C51 U, 0.02 0.005 0.

CI I U./C50A,

C12A/C49U

Unusually, the G 10-C51 pair in the P4 helix is best modeled in a wobbled conformation in all three protomers in the asymmetric unit. In modeling the RNA structure, this cytosine was not assumed to be protonated, but nonetheless consistently adopted a pairing type that requires the cytosine N3 to be protonated in order to establish a hydrogen bond with guanosine 06. Moreover, this pair is part of a stretch of three contiguous pairs in the center of the P4 helix that has near 100% phylogenetic conservation, despite having no obvious role in SAH binding. To test their potential importance, we mutated this region of the P4 helix such that the G 10-C5 1 , C I 1-G50, and G 12-C49 base pairs are either transversed or changed to A-U pairs (with purine-pyrimidine orientation preserved). In both cases, the SAH binding affinity is near wild type (Table 2). These data suggest that the identity and orientation of the pairs in the P4 helix is not important for SAH binding, but rather for the regulatory function. We speculate that the G 10-C51 wobble may have a critical destabilizing effect on this helix, which facilitates the alternative secondary structure switch involving its 3 '-side and downstream sequences.

Magnesium-dependent folding of the riboswitch aptamer One feature of riboswitches is the ability to fold into two mutually exclusive structures, dependent upon whether a ligand has bound to the aptamer. Therefore, to further understand SAH-dependent regulation by this RNA, the magnesium- and SAH-dependent folding of the riboswitch should be determined. We can observe the unfolding of this RNA with nucleotide resolution by probing its structure using NMIA chemistry as a function of temperature or magnesium concentration. For example, investigation of the unfolding of the guanine riboswitch aptamer domain in the presence and absence of its effector generated a clear map of the nucleotides involved in a conformational change involved in both ligand burial, as well as directing the downstream secondary structural switch (Stoddard et al. 2008). At 20°C, the reactivity pattern of the RNA is mostly unaffected by the presence of magnesium or SAH; the primary exception is J2/1 within the core of the SAH binding pocket. All three helical elements are protected from NMIA reactivity, while the joining regions and L2 show the most reactivity to NMIA. These data indicate that the Watson-Crick paired helical elements of the pseudoknot are established without MgCl₂ or SAH, but that the P2b helix and the P2 P4 coaxial stack are not well structured and there is little interhelical organization. The addition of MgC to a physiologically relevant concentration (1 mM MgCl₂ in 100 mM NaCl) in the absence of SAH shows a highly localized change in the NMIA reactivity of A29, C28, and C27 (Fig. 5AV This region of the RNA contains two A-C pairs and the U 14-A29 pair that comprise the P2b helix. The reactivity of U14, A17, and A18 also decreases, albeit to a lesser extent. Thus, magnesium appears to promote the formation of the P2b helix, one of the primary sites of interaction with SAH. Calorimetric titrations of SAH into the RNA at varying magnesium ion concentrations show that the favorable enthalpic contribution and entropic penalty both diminish with increasing magnesium. These data suggest that the degree of conformational change in the RNA upon SAH binding diminishes with increasing magnesium concentration (Table 3). substantiating a limited magnesium-induced stabilization of the aptamer.

TABLE 3. Effect of gCI₂ on SAH binding

| gCI₂ | (mM) ¾.,,,„ ( M) K,₍/ ΔΗ (kcal/mol) MS (kcal/mol)¹

10 32 4 1 .0 -24 — . 2 - 14 -I- 3

1 90 - - 10 2.8 -21 1 - 1 2 1

0.1 240 ± .80 7.5 -37 1 -28 1

0 260 10 8. 1 -42 4 -33 H- 5

1 M NaCI, 80 ~ 40 2.5 - 1 4 -31 -♦- 4

0 mM MgCI₂ l'All measurements were taken at 30°C.

Inspection of the crystal structure reveals a highly ordered cobalt (III) hexammine cation positioned within the major groove adjacent to the A17^«C28 and A18*C27 pairs (Fig. 5B), consistent with the observation that metal binding facilitates P2b formation. Notably, high monovalent cation concentrations ( 1 M NaCI) allow the RNA to bind SAH with roughly the same affinity as that observed under 1 mM MgC (Table 3). While trace contaminating divalent cations in the solution could account for this result, their concentration would have had to exceed 30 μΜ (the concentration of RNA in the experiment) to have influenced the results. These data suggest that P2b contains a nonspecific high affinity metal ion binding site occupied by a magnesium ion under physiological conditions. Since cobalt (HI) hexammine does not completely mimic hexa-hydrated magnesium, with respect to how it specifically interacts with the RNA (Juneau et al. 2001 ; Batey and Doudna 2002), magnesium could preferentially occupy a slightly different position at this site. Despite the importance of metal ions for facilitating local folding of the P2b helix, the addition of SAH in the absence of magnesium still induces strong NMIA protections at these positions in P2b, demonstrating specific magnesium binding is not essential for SAH recognition.

SAH-dependent folding of the riboswitch

To examine the SAH-dependent folding of the riboswitch, NMIA probing was performed between 20°C and 70°C at 6 mM MgCh for the wild-type Rso ligand binding domain (Fig. 6A). For each nucleotide position, the band intensity versus temperature can be fit to a two-state binding model such that the transition melting temperature (ΓΜ) can be confidently calculated for nearly every position in the RNA using established methods (Wilkinson et al. 2005; Stoddard et al. 2008, 2010). In the unliganded RNA, nucleotides in J4/2, Jl /4, and the P4 helix display clear melting transitions, with an average 7 of 49 ± 2°C (Fig. 6A), In the presence of saturating SAH (500 μΜ), all of these nucleotides show a marked increase in their apparent melting transition (>70°C). Thus, SAH has a significant stabilizing effect not only upon the RNA structure around the binding pocket, but also secondary structural elements including the P4 helix (Fig. 6B).

To provide another means of assessing ligand associated conformational changes in the RNA, we used ITC to measure the temperature dependence of the binding. In particular, a temperature-dependent heat capacity change, AC_? = (AH/AT), can be diagnostic of coupled equilibria involving conformational flexibility of the unbound macromolecule (Ladbury 1995; Bruzzese and Connelly 1997). An observed temperature dependence of AC_P is , evidence for changes in how the ensemble of free-state conformers is populated as the temperature changes. Furthermore, several studies have generated a relationship between the sign of AC_? and the polarity of surface area buried upon binding; positive and negative values are correlated with polar and nonpolar groups buried from water, respectively. Significant differences between measured and calculated values are generally associated with conformational changes due to an "induced fit" binding mechanism (Murphy and Freire 1992; Spolar and Record 1994).

Measurement of AH over a broad temperature range (5°C-60°C) by ITC reveals that the SAH riboswitch has two separate temperature regimes for heat capacity (Fig. 7). At low temperatures, a ACp,₀bs of 0.24 ± 0.01 kcal/mol K. is observed (Fig. 7) suggesting that the largest contribution to the heat capacity change is the burial of the polar groups on the amino acid main chain atoms from bulk solvent. Our experimental value is reasonably close to the A p,caic obtained from the methods by Spolar and Record (1994) (0.085 kcal/mol K) and Murphy and Freire (1992) (0.1 kcal/mol K) that use the change in solvent accessible surface area assuming a rigid binding mechanism (no conformational changes during binding). The ~2.5-fold discrepancy between ACp,_0bS and ACp,_caic is likely due to a combination of two factors. First, the model compound data sets used to calculate ACp,_cai_c behave differently than naturally occurring RNA-ligand interactions and may not be sufficient for accurate calculation of ACp_iCai_c for this application (Mikulecky and Feig 2006). Second, the RNA likely undergoes subtle conformational changes during SAH binding and does not fit a strict lock-and-key binding mechanism. The close agreement between ACp,₀bs and ACp,_caic, under a low temperature range, supports the SHAPE data, suggesting that at temperatures below 25°C and under a saturating magnesium concentration (>6 mM) the free NA frequently samples bound-like states, which are represented by the crystal structure, and binding induces a limited conformational change.

ITC data taken between 25 °C and 60°C (Fig. 7 reveal an increasingly enthalpically driven binding event and the ACp_i0bS = -1.6 ± 0.2 kcal/(mol K), suggesting that at higher temperatures burial of apolar groups is the most significant contribution to the heat capacity change. In light of NMIA chemical probing at temperatures >25°C, we support a model in which, at higher temperatures, the free RNA increasingly populates states in which the P2b helix and the P2 P4 coaxial stack are broken. SAH likely productively interacts with bound- like states of the RNA in which P2b and the P2/P4 stack are formed and stabilizes them, driving the ensemble population of RNA toward structured states. The large, negative value of the observed heat capacity change could thus be explained in part as due to formation of stacking interactions formed in the P2b helix and P2 P4 coaxial stack. This model is consistent with observations of the lysine and SAM-I riboswitches (Garst et al. 2008;

Stoddard et al. 2010).

Adenosine analogs can bind the SAH riboswitch

All of the hydrogen bonding interactions between SAH and the RNA are mediated through the adenine ring and the main chain atoms of methionine. Thus, this RNA could be thought of as having two distinct binding pockets, one for the adenine ring and one for the amino acid main chain. To determine whether adenine or methionine productively binds this RNA, we tested the binding of each by ITC. While adenine binds weakly to the RNA (-10 μΜ affinity), we detected no binding by methionine or glycine. This is consistent with previous equilibrium dialysis measurements (Wang et al. 2008).

The binding of adenine was tighter than the effective intracellular concentrations of adenine-bearing metabolites in the cell, such as ATP or NAD⁺ (9.6 or 2.6 mM, respectively) (Bennett et al. 2009). To further explore this issue, we tested the binding of other biologically relevant adenine containing compounds (Table 4). Adenine and adenosine bind with nearly identical affinity (13 and 14 μΜ, respectively). However, the measured intracellular concentration for Escherichia coli has been shown to be around 1.5 μΜ and 130 nM, respectively (Bennett et al. 2009). Therefore, these compounds are unlikely to influence gene regulation by SAH. TABLE 4. Binding affinity of adenine bearing compounds lo the

SAH riboswitch

Ligand f_D- (μΜ) Intracellular cone (μΜ)

SAH 0.032 ± 0.004 18^a

Adenine 1 3 I 1 .5^h

Adenosine 1 4 ± 3 0.1 3

ATP 100 ± 20 9600¹'

NAD⁺ 150. ± 30 260^'0^b

SAM ^¾ >25^,: 180^b

^;,SAH is estimated to be at least 10-fold lower than intracellular

SAM.

'This value is taken from Bennett et. al. (2.009).

'This value is taken from Wang et al. (2008).

Conversely, the measured KD for ATP binding is observed to be 100 μΜ, significantly lower than the intracellular concentration of ATP. This suggests that in vivo ATP could act upon the SAH riboswitch. NAD⁺ also has a sufficiently high affinity for the riboswitch such that it too might be expected to bind the riboswitch in the cell (Table 4). In addition, the measured affinity for SAM is observed to be >25 μ (Wang et al. 2008), and we estimate that it is close to our observed ATP binding affinity of 100 μΜ. These data, however, do not indicate whether binding of these compounds activate gene expression like SAH or act as competitive inhibitors to SAH binding. To provide some insight into this issue, we looked at the ability of adenine to stabilize the RNA, including the P4 helix using NM1A probing. Not surprisingly, we found that adenine binding protects nucleotides in J2/1 from NMIA modification, indicative of productive binding. However, adenine had a marginal effect on the stability of the RNA (the average T_M of nucleotides in P4 and J 1/2 is 49°C ± 2°C and 52°C ± 3°C in the absence and presence of adenine, respectively (data not shown). Therefore, adenine bearing compounds such as ATP and NAD⁺ may act as competitive inhibitors of SAH binding. The degree of competitive inhibition by ATP can be calculated using standard definitions for IC50 and competitive binding (Goodrich and ugel 2007). Assuming that the riboswitch is under thermodynamic control, and given the intracellular concentrations of ATP and SAH (estimated to be 10-100-fold lower than SAM) and their affinities for the SAH riboswitch, we estimate that activation by SAH could be diminished by 10%-40%, which increases as SAH concentrations decrease.

Discussion The SAH riboswitch family is unique among riboswitches because it appears to exclusively up-regulate gene expression in response to the buildup of its effector, SAH (Wang et al. 2008). Nonetheless, the mechanism by which the SAH riboswitch transduces ligand binding into a regulatory response is similar to other riboswitches (Wickiser et al. 2005; Fuchs et al. 2006; Ontiveros-Palacios et al. 2008). Following transcription of the aptamer domain, the riboswitch reaches a folding branch point, each leading to the formation of one of two mutually exclusive hairpin structures in the downstream expression platform (Fig. 8). The above structural and biophysical studies represent this time-point in the life of the riboswitch, which often has a programmed pause site to allow the aptamer to interrogate the cellular environment (Wickiser et al. 2005; Garst and Batey 2009). While

cotranscriptional folding and SAH binding is may differ from our model derived from biochemical and structural data, it is possible that many of the features of this model are consistent with the biological process.

Our data support a model in which physiological magnesium and temperatures promote the formation of the P2b helix and the P2/P4 coaxial stack, but other elements such as the adenosine-minor triple interactions between J 1/4 and PI do not appear to be established (Fig. 8). Trie unliganded SAH riboswitch appears to sample a broad range of conformational ly unique states, with magnesium biasing the ensemble toward bound-like states that are likely to be the binding-competent conformations of the aptamer. The interaction of SAH with the RNA stabilizes the entire aptamer domain, both secondary and tertiary structural elements (Fig. 6B). In particular, the P4 helix appears to be significantly stabilized, as assessed by its thermal stability. This helix is proposed to participate in a secondary structural switch in which the 3'-strand can form an alternative hairpin that either occludes the Shine-Dalgarno sequence to prevent translation of the message or creates a rho- independent transcriptional terminator to abort transcription (Fig. 8; Wang et al. 2008). This model is consistent with a common theme amongst the majority of riboswitches in which ligand binding directly establishes or stabilizes a structural element in the aptamer that is involved in a secondary structural switch (Batey et al. 2004; Garst and Batey 2009).

Another central feature of riboswitches is their ability to discriminate between chemically related metabolites. Previous studies of SAM-binding riboswitches demonstrated that discrimination between SAM and SAH is due to electrostatic interactions with the positively charged sulfonium ion of SAM (Gilbert et al. 2008; Lu et al. 2008; Montange et al. 2010). These studies have revealed that the SAH riboswitch achieves a similar level of discrimination between these compounds by employing a steric mechanism that excludes the methyl group on SAM. However, a potential challenge to the specificity of the SAH riboswitch for its effector in vivo is the observation that adenine and adenine-bearing compounds are able to bind with micromolar affinities. In particular, both ATP and NAD⁺ bind the aptamer domain with sufficiently high affinities that they would be expected to bind the riboswitch and thereby affect gene regulation. This assumes that the SAH riboswitch or at least a subset thereof, is under thermodynamic control in which ligand binding is sufficiently fast to reach equilibrium before a regulatory decision is made.

Table 5 illustrates the RNA-SAH contacts

Tab!eS: RNA-SAH Contacts

RNA SAH Distance (A)

G15 (N3) N6 3.0

G15 (N2) N7 3.2

15

A29 (04') SD 3.2

G30 (02P) N 3.0

G30 (N3) N 3.2

G47 (02') OXT 3.2

G31 (02') o 2.6

C32 (04') o 2.7

How ATP and other compounds affect regulation by the SAH riboswitch depends upon whether they can influence the downstream regulatory switch. Our NMIA chemical probing data with adenine suggest that binding of this moiety alone does not significantly stabilize the P4 helix. Thus, other cellular metabolites that are present in high concentrations could act as competitive inhibitors of SAH, requiring higher levels of SAH to achieve activation of gene expression. If this is the case, then it is likely even more potent competitive inhibitors can be developed that target the SAH riboswitch. Given their presence in medically important pathogens, such as Pseudomonas aeruginosa, and that they regulate a process that is important for removing a potent toxin (Wang et al. 2008), the SAH riboswitch presents itself as a strong candidate for future efforts toward the development of novel antimicrobial agents (Blount and Breaker 2006). Example 1- RNA synthesis and purification

The RNA constructs used in this study were synthesized by in vitro transcription with T7 RNA polymerase and purified using previously described methods (Kieft and Batey 2004). Briefly, RNAs were transcribed using standard conditions and the product RNA purified on a 12% denaturing polyacrylamide gel. The RNA was eluted from the gel and concentrated exchanged into 0.5X T.E. buffer with a 3000 MWCO centrifugal filter device. The concentration was calculated from the absorbance at 260 nm and the calculated molar extinction coefficient.

Example 2 - Isothermal titration calorimetry (ITC)

The affinity of each RNA for SAH, adenine, ATP, and NAD⁺ was measured using ITC following previously described methods (Gilbert and Batey 2009). RNA samples were prepared by dialyzing into a buffer containing 100 mM NaCl, 100 mM ⁺-HEPES pH 8.0, and 10 mM MgCl₂ for ~16 h at 4°C; samples for magnesium-dependent studies were dialyzed against the same buffer but with the appropriate MgC^ concentration. To test if an elevated NaCl concentration could rescue ligand binding characteristics in the absence of MgCl₂, the RNA was dialyzed against 1 M NaCl and 100 mM K⁺-HEPES pH 8.0. Following dialysis, the small molecule (all purchased from Sigma-Aldrich as dry powders) was dissolved in an aliquot of dialysis buffer and degassed at the appropriate temperature for 10 min. Twenty to 50 μΜ RNA was loaded into the sample cell while 200 μΜ-l mM ligand was loaded into the syringe of the calorimeter. Each experiment was performed at the appropriate temperature with a 10-15 uL injection volume at a rate of 0.5 uL sec^-1 and a reference power , of 5 peal sec^-1. Data were fit with Origin ITC software (Microcal Software Inc.) to a single- site binding model to determine the apparent association constant, K_a.

To obtain the heat capacity change (AC_P), the average ITC-determined AH°obs was plotted against the experimental temperature. The data were fit to a linear equation for two separate temperature regimes: 5°C-20°C and 25°C-60°C, with the observed heat capacity change at a constant pressure calculated as the slope of the fitted line.

Example 3 - Chemical probing with NMIA

RNA samples were prepared as described previously with the addition of 5' and 3' structure cassettes flanking the RNA sequence, and the NMIA modification reaction was carried out following established protocols (Mortimer and Weeks 2009). Two picomoles of RNA in 12 uL 0.5X T.E. buffer were incubated for 2 min at 90°C, immediately placed on ice, and incubated for 5 min. Following RNA refolding, 6 iL of 3.3X folding buffer (333 mM - HEPES, pH 8.0, 20 mM MgCl_2> and 333 mM NaCl) or 6 3.3X folding buffer containing 1.7 mM SAH or 6.7 mM adenine (for a final concentration of 500 μΜ and 2 mM, respectively) were added to each sample and the R A was incubated on ice for ~5 min. Each reaction was split into two 9-uL aliquots in thin-walled PCR tubes and incubated at the desired temperature for 1 min. The temperature dependence of the pKa of HEPES buffer between 20°C and 70°C is not sufficient to alter the reactivity of NMIA or significantly influence RNA structure (Stoddard et al. 2008). One microliter of 130 mM NMIA in DMSO or neat DMSO was then added to each aliquot and the samples were incubated for five NMIA half-lives. Reactions performed in the absence of magnesium were later supplemented with 3 mM magnesium to allow for efficient reverse transcription.

Immediately following modification, the samples were subjected to a reverse transcription reaction. Three microliters of ³²P 5'-end labeled DNA oligomer was added to each modified RNA sample. Reaction mixtures were incubated at 65°C for 5 min, 35°C for 5 min, and finally incubated at 53°C for 1 min to prepare for reverse transcription. Each sample was mixed with 6 μΐ. of enzyme reaction buffer containing 250 mM KC1, 167 mM Tris-HCl, pH 8.3, 16.7 mM DTT, 1.67 mM each dNTP, and 0.33 units of Superscript III reverse transcriptase (Invitrogen). The reverse transcription reaction was incubated at 53°C for 10 min, and was stopped by the addition of 1 μL· of 4.0 M NaOH followed by 5 min incubation at 95°C. The samples were then quenched with 29 μΐ. acid stop mix and incubated at 95°C for 5 min. The reactions were resolved on a 12% denaturing polyacrylamide gel,

electrophoresed at 75 W for 3 h and imaged using a Typhoon Phosphorlmager (Molecular Dynamics).

Example 4 - X-ray crystallography, structure solution, and refinement

Crystallography constructs of Rso were prepared for crystallization by exchanging the RNA into 10 mM K⁺-HEPES pH 7.5 buffer containing 1.0 mM SAH. Crystallization trials were set up using the hanging drop/vapor diffusion method in which 1 μί of the complex was mixed with 1 μL· of mother liquor and incubated at 25°C. The Rso-SAH complex crystallized in conditions containing 50 mM Na-cacodylate, pH 6.5, 12 mM CoCl₂, 1 0 mM Mg(OAc)₂₍ 20 mM cobalt hexamine, and 10% PEG-4000 (Crystal A) or 50 mM Na- cacodylate, pH 7.0, 2.5 mM spermine, 0.9 mM spermidine, 9 mM MgCb, 2.5 mM cobalt hexammine, and 5% PEG-400 (Crystal B). For crystals used for collecting phase information, the cobalt hexammine was substituted for iridium hexammine (Keel et al. 2007). Prior to data collection, the crystals were exchanged into mother liquor supplemented to 20% PEG-4000 or PEG-400 and frozen in liquid nitrogen.

Example 5 - Structure solution and refinement

A complete data set at the iridium peak wavelength was taken at the National Synchrotron Light Source at the Brookhaven National Laboratory (Crystal A). The data were processed in the R32 space group with mosflm and scala of the CCP4 suite (Collaborative Computational Project, Number 4 1994). Intensity statistics analysis by phenix.xtriage (Adams et al. 2002) revealed no additional pseudosymmetry (translational or rotational) or twinning and significant anomalous signal to 4.0 A. Iridium heavy atom location, refinement, phasing, and density modification were accomplished via hkttmap (Davis et al. 2004). The resulting experimental density map showed continuous density for the GAGA tetraloop and several nucleotides in helical regions. MRSAD was used to improve the experimental phases for completion of the model (Schuermann and Tanner 2003). Refinement via phenix.refine converged to an of 21.8% and R_frec of 25.1 % at a 2.8-A resolution. Nucleotides 39-42 between PI and P4 were disordered and the structure includes a domain swap of nucleotides 36-39, base pairing with PI of an adjacent molecule.

Example 6 - High-resolution refinement with pseudosymmetry

A high-resolution data set extending to 2.18 A (Crystal B) was collected at beamline X25 at BNL-NSLS. While Crystal B was isomorphous to Crystal A, refinement of the model via phenix.refine in the R32 space group lead to unacceptable ?_WOrk and Rt_TCC (>0.30), despite acceptable merging statistics in scala. The true space group was found to be monoclinic, supported by low R-factors after rigid body refinement, and improved agreement between symmetry related intensities after integration and merging (Table 1 ) (Μη(//σ/) and R_p.j._m. at 2.18 A resolution). Refinement of the atom positions and anisotropic displacement parameters was accomplished in phenix.refine using strict noncrystallographic symmetry, a TLS model encompassing each chain, and a twin law for a single twin domain

(-l/2h-l/2k-l,-l/2h- I/2k+l - l/2h+I/2k, refined twin fraction = 0.530). In spite of accounting for pseudosymmetry in the high-resolution set, no additional nucleotides could be built to account for the disorder between PI and P4. The final refinement statistics are presented (Table 1 ). Analysis of the refined model in molprobity (Davis et al. 2004) indicates all helical base pairs obey known stereochemical and geometry restraints with the exception of the C51 :G10 pair. These nucleotides form a noncanonical G.C wobble as previously observed in domain E of the Thermus flavus 55 rRNA (Perbandt et al. 2001).

Accession codes - Protein Data Bank: Coordinates and structure factors for the SAH riboswitch have been deposited with accession numbers 3NPN and 3NPQ, and are incorporated herein by reference.

Subsequent to the priority date of this application, portions of the work described herein were published by Edwards et al., "Structural basis for recognition of S- adenosylhomocysteine by riboswitches," RNA. 2010 November; 16(11 ): 2144-2155.

References: All references herein are incorporated by reference in their entirety, including for patent applications filed in the United States.

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66888-CU2S10B-PROV Appendix D

SAH_riboswitch_structure (3) .txt

REMARK Date 2010-03-11 Time 13: 29:32 MST -0700 (1268339372.19 s)

REMARK PHENIX refinement

REMARK

REMARK ****************** INPUT FILES AND LABELS ******************************

REMARK Reflections:

REMARK file name :

/Users/francisreyes/Desktop/BURN_ME/synchrotron/px09-0156/RSO2B3_Tray31_20C_D5/10/qu ick_C2/Andrea_SAH_300. l_refi ne_data.mtz

REMARK labels : ['i-obs.slGI-obs']

REMARK R-free flags:

REMARK f le name :

/Users/francisreyes/Desktop/BURN_ E/synchrotron/px09-0156/RSO2B3_Tray31_20C_D5/10/qu ick_c2/Andrea_SAH_300. l_refi ne_data.mtz

REMARK label : R-free-flags

REMARK test_flag_value: 1

REMARK Model file name(s):

REMARK

/Users/francisreyes/Desktop/BURN_ME/synchrotron/px09-0156/RSO2B3_Tray31_20C_D5/10/qu ick_c2/Andrea_SAH_300. l_refi ne_024-i nput. pdb

REMARK

REMARK ******************** REFINEMENT SUMMARY: QUICK FACTS ******************* REMARK Start: r_work = 0.2495 r__free = 0.2621 bonds = 0.002 angles = 2.389

REMARK Final: r_work = 0.2347 r_free = 0.2514 bonds = 0.002 angles = 0. 590

REMARK ************************************************************************

REMARK

REMARK ****************** REFINEMENT STATISTICS STEP BY STEP ******************

REMARK leading digit, like 1_, means number of macro-cycle

REMARK 0 : statistics at the very beginning when nothing is done yet

REMARK l_bss: bulk solvent correction and/or (anisotropic) scaling

REMARK l_xyz: refinement of coordinates

REMARK l_wat: ordered solvent update (add / remove)

EMARK REMARK R-factors x-ray target values and norm of gradi ent of x-ray target REMARK stage r-work r-free xray_target_w xray_target_t

REMARK 0 : 0.24870.2601 1.544294e-01 1.796541e-01

REMARK l_bss: 0.2495 0.2621 1.579228e-01 1.847083e-01

REMARK l_xyz: 0.23310.2573 1.281382e-01 1.736744e-01

REMARK l_adp: 0.2332 0.2563 1.249907e-01 1.659046e-01

REMARK 2_bss: 0.2319 0.2546 1.247132e-01 1.647276e-01

REMARK 2_xyz: 0.23560.2511 1.311695e-01 1.556287e-01

REMARK 2_adp: 0.23510.2525 1.300003e-01 1.568108e-01

REMARK 2_bss: 0.2347 0.2514 1.305120e-01 1.551471e-01

REMARK REMARK stage k_sol b_sol bll b22 b33 bl2 bl3 b23 REMARK 0 : 0.343 71.190 -5.670 5. 778 1.262 0. 000 -0. 565 0 .000 REMARK l_bss: 0.343 73.490 -6.613 5. 634 0.979 0. 000 -0. 208 0 .000 REMARK l_xyz: 0.343 73.490 -6.613 5. 634 0.979 0.000 -0. 208 0 .000 REMARK l_adp: 0.343 73.490 -6.613 5. 634 0.979 0. 000 -0. 208 0 .000 REMARK 2_bss: 0.350 70.730 -6.679 6. 145 0.534 0. 000 -0. 001 0 .000 REMARK 2_xyz: 0. 350 70.730 -6.679 6. 145 0.534 0. 000 -0. 001 0 .000 REMARK 2_adp: 0.350 70.730 -6.679 6. 145 0.534 0. 000 -0. 001 0 .000 REMARK 2_bss: 0. 349 73.970 -6.330 4. 696 1.320 0. 000 -0. 082 0 .000 REMARK REMARK stage <pher> fom al pha beta

REMARK 0 : 30.830 0.7570 0.8575 1118 .289

REMARK l_bss : 30.830 0.7570 0.8575 1118 .289

REMARK l_xyz: 30.830 0.7570 0.8575 1118 .289

REMARK l_adp: 30.830 0.7570 0.8575 1118 .289

REMARK 2_bss: 30.830 0.7570 0.8575 1118 .289

REMARK 2_xyz: 30.114 0.7644 0.8686 995 .510

REMARK 2_adp: 30. 114 0.7644 0.8686 995 .510

REMARK 2_bss: 30. 114 0.7644 0.8686 995 . 510

REMARK 66888-CU2610B-PROV Appendix D

SAH_n boswi tch_; structu re (3) t t

REMARK stage angl bond ch r dine plan repu geom_target

REMARK 0 : 2.389 0.002 0.034 18.670 .001 069 1.9034e-01

REMARK l_bss: 389 0.002 034 18.670 .001 069 1.9O34e-01

REMARK l_xyz: 716 0.003 037 18.692 .001 072 3.0957e-02

REMARK l_adp: 716 0.003 037 18.692 .001 072 3.0957e-02

REMARK 2_bss: 716 0.003 037 18.692 .001 072 3.0957e-02

REMARK 2_xyz : 590 0.002 035 18.686 .001 4.075 2.5077e-02

REMARK 2_adp: 0.590 0.002 0.035 18.686 0.001 4.075 2.5077e-02

REMARK 2_bss: 0.590 0.002 0.035 18.686 0.001 4.072 2.5153e-02

REMARK REMARK Maximal deviations:

REMARK stage angl bond ch r d ne plan repu Igradl

REMARK 0 : 91 .307 0.010 0.535 68.007 0.002 0.300 6.9875e-02

REMARK l_bss: 91 .307 0.010 0.535 68.007 0.002 0.300 6.9875e-02

REMARK l_xyz: .362 0.038 0.528 66.929 0.003 2.090 1.3980e-02

REMARK l_adp: 7, .362 0.038 0.528 66.929 0.003 2.090 1.3980e-02

REMARK 2_bss: 7, .362 0.038 0.528 66.929 0.003 2.090 1.3980e-02

REMARK 2_xyz: 5, .375 0.011 0.538 66.000 0.002 2.207 5.4373e-03

REMARK 2_adp : 5. .375 0.011. 0.538 66.000 0.002 2.207 5.4373e-03

REMARK 2_bss: 5. .375 0.011 0.538 66.000 0.002 2.207 5.4529e-03

REMARK REMARK I overall- --macromoleculi — solvent- 1 REMARK stage b_max b_min b_ave b_max b_mi n b_ave _max b_mi n b_ave REMARK 0 : 144.01 15.38 48.92 144.01 18.34 49.93 71.80 15.38 42.53 REMARK l_bss: 146.14 15.77 50.16 146.14 18.92 51.31 72.19 15.77 42.92 REMARK l_xyz: 146.14 15.77 50.16 146.14 18.92 51.31 72.19 15.77 42.92 REMARK l_adp: 143.71 15.77 48.51 143.71 16.79 49.40 72.19 15.77 42.92 REMARK 2_bss: 144.80 16.86 49.61 144.80 17.88 50.49 73.28 16.86 44.01 REMARK 2_xyz: 144.80 16.86 49.62 144.80 17.88 50.49 73.28 16.86 44.40 REMARK 2_adp: 151.79 16.86 49.29 151.79 18.66 50.11 73.28 16.86 44.40 REMARK 2_bss: 151.70 16.77 49.20 151.70 18.66 50.02 73.19 16.77 44.29 REMARK REMARK stage Deviation of refined

REMARK model from start model

REMARK max mi n mean

REMARK 0 : 0.000 0.000 0.000

REMARK l_bss: 0.000 0.000 0.000

REMARK l_xyz: 3.335 0.001 0.057

REMARK l_adp: 3.335 0.001 0.057

REMARK 2_bss: 3.335 0.001 0.057

REMARK 2_xyz : 2.848 0.002 0.042

REMARK 2_adp : 2.848 0.002 0.042

REMARK 2_bss: 2.848 0.002 0.042

REMARK REMARK stage number of ordered solvent

REMARK 0 541

REMARK l_bss: 541

REMARK l_xyz: 541

REMARK l_adp: 541

REMARK 2_bss: 541

REMARK 2_xyz : 571

REMARK 2_adp: 571

REMARK 2_bss: 567

REMARK REMARK MODEL CONTENT.

REMARK ELEMENT ATOM RECORD COUNT OCCUPANCY SUM REMARK C 1482 1482.00

REMARK CO 15 15.00

REMARK 0 1608 1608.00

REMARK N 727 727.00

REMARK P 150 150.00

REMARK S 3 3.00

REMARK TOTAL 3985 3985.00 T/US2011/041098

66888-CU2610B-PROV Appendix 0

SAH_riboswitch_structure (3).txt

REMARK REMARK r_free_f1 ags . md5. hexdi gest Odf edf8663f41f480cd6d65025853e4

REMARK REMARK IF THIS FILE IS FOR PDB DEPOSITION: REMOVE ALL FROM THIS LINE UP.

REMARK REMARK REFINEMENT.

REMARK PROGRAM PHENIX (phen x. refine: 1.4_87)

REMARK AUTHORS Adams , Afoni ne , Chen, Davi s , Echol s , Gopal ,

REMARK Grosse-Kunstleve , Hung , immormi no , loerger , McCoy. cKee , REMARK Mori arty , Pa , Read , i chardson , Ri chardson , Romo , REMARK Sacchetti ni , Sauter, smi th , storoni .Terwil 1 ger , Zwart REMARK REMARK REFINEMENT TARGET : TWIN_LSQ_F

REMARK REMARK DATA USED IN REFINEMENT REMARK RESOLUTION RANGE HIGH (ANGSTROMS) : 2.000

REMARK RESOLUTION RANGE LOW (ANGSTROMS) : 23.014

REMARK MI (FOBS/SIGMA_FOBS) : 0.02

REMARK COMPLETENESS FOR RANGE (%) : 86.75

REMARK NUMBER OF REFLECTIONS : 38424

REMARK REMARK FIT TO DATA USED IN REFINEMENT.

REMARK R VALUE (WORKING + TEST SET) : 0.2355

REMARK R VALUE (WORKING SET) : 0.2347

REMARK FREE R VALUE : 0.2514

REMARK FREE R VALUE TEST SET SIZE (¾) : 6. 59

REMARK FREE R VALUE TEST SET COUNT : 2534

REMARK REMARK FIT TO DATA USED IN REFINEMENT (IN BINS)

REMARK BIN RESOLUTION 1 RANGE COMPL . NWORK NFREE RWORK RFREE REMARK 1 17. 1143 - 4 .6736 0. 92 3189 162 0 . 1821 0.2138

REMARK 2 4. 6736 - 3 .7221 0. 94 3243 166 0 . 1788 0.1849

REMARK 3 3. 7221 - 3 .2553 0. 95 3221 157 0 .1919 0.2205

REMARK 4 3. 2553 - 2 .9593 0. 95 3237 165 0 .2223 0.2264

REMARK 5 2 . 9593 - 2 . 7482 0. 94 3191 164 0 .2672 0. 3076

REMARK 6 2 . 7482 - 2 . 5867 0. 94 3170 162 0 . 3262 0.2947

REMARK 7 2. 5867 - 2 .4576 0. 93 3185 162 0 .3398 0. 3241

REMARK 8 2 . 4576 - 2 . 3509 0. 92 3125 163 0 . 3537 0. 3585

REMARK 9 2. 3509 - 2 . 2606 0. 85 2903 151 0 . 3584 0. 3312

REMARK 10 2 . 2606 - 2 . 1827 0. 77 2580 133 0 . 3738 0.4765

REMARK 11 2 . 1827 - 2 .1146 0. 66 2235 117 0 .3839 0.4050

REMARK 12 2. 1146 - 2 .0543 0. 53 1809 102 0. 3951 0.3814

REMARK 13 2 . 0543 - 2 .0003 0. 41 1416 86 0 .4067 0.4612

REMARK REMARK BULK SOLVENT MODELLING REMARK METHOD USED FLAT BULK SOLVENT MODEL REMARK SOLVENT RADIUS 1.11

REMARK SHRINKAGE RADIUS 0.90

REMARK GRID STEP FACTOR 4.00

REMARK K_SOL 0.349

REMARK B_SOL 73.970

REMARK REMARK

TWINNING INFORMATION.

REMARK FRACTIO : 0. 530

REMARK OPERATOR: -l/2*h-l/2*k-1 , -l/2*h-l/2*k+l , -l/2*h+l/2*k

REMARK ERROR ESTIMATES.

REMARK COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : None REMARK PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.11

REMARK REMARK OVERALL SCALE FACTORS.

REMARK SCALE = SUM(|F_OBS|*|F_MODEL|)/SUM(|F_MODEL| **2) : 0.2436

REMARK ANISOTROPIC SCALE MATRIX ELEMENTS (IN CARTESIAN BASIS).

REMARK Bll : -6.3296 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) .txt

REMARK B22 : 4.6958

REMARK B33 : 1.3204

REMARK B12 : 0.0000

REMARK B13 : -0.0818

REMARK B23 : 0.0000

REMARK REMARK R FACTOR FORMULA.

REMARK R = SUMCI |F_OBS|-SCALE*|F_MODEL| |)/SUM(|F_OBS|) REMARK REMARK TOTAL MODEL STRUCTURE FACTOR (F_MODEL).

REMARK F_MODEL = FB_CART * (F_CALC_ATOMS + F_BULK)

REMARK F_BULK = K_SOL * EXP(-B_SOL * S**2 / 4) * F_MASK REMARK F_CALC_ATOMS = ATOMIC MODEL STRUCTURE FACTORS REMARK FB_CART = EXPC-H(t) * A(-l) * B * A(-lt) * H) REMARK A = orthogonal ization matrix, H = MILLER INDEX REMARK (t) = TRANSPOSE, (-1) = INVERSE

REMARK REMARK STRUCTURE FACTORS CALCULATION ALGORITHM : FFT

REMARK REMARK DEVIATIONS FROM IDEAL VALUES.

REMARK RMSD MAX COUNT REMARK BOND 0.002 Oil 3793

REMARK ANGLE 0.590 .375 5981

REMARK CHIRALITY 0.035 .538 765

REMARK PLANARITY 0.001 .002 156

REMARK DIHEDRAL 18.686 66.000 1482

REMARK MIN NONBONDED DISTANCE 207

REMARK REMARK ATOMIC DISPLACEMENT PARAMETERS.

REMARK WILSON B : None

REMARK RMS(B_ISO_OR_EQUIVALENT_B0NDED) 5.98

REMARK ATOMS NUMBER OF ATOMS REMARK ISO. ANISO.

REMARK ALL : 3985 3235

REMARK ALL (NO H) : 3985 3235

REMARK SOLVENT : 567 0

REMARK NON-SOLVENT : 3418 3235

REMARK HYDROGENS : 0 0

REMARK REMARK TLS DETAILS.

REMARK NUMBER OF TLS GROUPS: 3

REMARK ORIGIN: CENTER OF MASS

REMARK TLS GROUP : 1

REMARK SELECTION: chain A and not element H

REMARK ORIGIN FOR THE GROUP (A) 29.1029 -18.0679 14.8717 REMARK T TENSOR REMARK Til: 0.1490 T22: 0.4079

REMARK T33: 0.2051 T12: -0.0240

REMARK T13: 0.0123 T23: -0.0718

REMARK L TENSOR REMARK Lll: 0.3770 L22: 0.2326

REMARK L33: 2.1586 L12: 0.1927

REMARK L13: -0.4092 L23: 0.1211

REMARK S TENSOR REMARK Sll: -0.2262 S12: 0.1430 S13: -0.0301

REMARK S21: 0.0127 S22: -0.1489 S23: 0.0415

REMARK S31: 0.0306 S32: -0.4572 S33: 0.3291

REMARK TLS GROUP : 2

REMARK SELECTION: chain B and not element H

REMARK ORIGIN FOR THE GROUP (A): 32.6104 13.7061 11.0348 REMARK T TENSOR REMARK Til: 0.3931 T22: 0.2394

REMARK T33: 0.2266 T12: 0.0523 66888-CU2610B-PROV Appendix D

SAH_n^'boswitch_structure (3) .txt

REMARK 3 T13: -0.0247 T23: -0.0109

REMARK 3 L TENSOR

REMARK 3 t-11: 0.5985 L22: 0.6650

REMARK 3 L33: 0.4292 Ll2: -0.5909

REMARK 3 L13: -0.1729 L23: 0.2685

REMARK 3 S TENSOR

REMARK 3 Sll: 0.2073 S12: -0.0024 S13: -0.0438

REMARK 3 S21: -0.2092 S22: -0.1084 S23: 0.0412

REMARK 3 S31: 0.0665 S32: 0.1224 S33: -0.0952

REMARK 3 TLS GROUP : 3

REMARK 3 SELECTION: chain C and not element

REMARK 3 ORIGIN FOR THE GROUP CA): 13.0704 2.9199 34.8028

REMARK 3 T TENSOR

REMARK 3 Til: 0.1170 T22: 0.1783

REMARK 3 T33: 0.2017 T12: -0.0069

REMARK 3 T13: 0.0001 T23: 0.0618

REMARK 3 L TENSOR

REMARK 3 Lll: 0.6032 L22: 1.4108

REMARK 3 L33: 0.5664 L12: 0.5863

REMARK 3 L13: 0.5288 L23: 0.5061

REMARK 3 S TENSOR

REMARK 3 Sll: -0.1414 S12: 0.2612 S13: 0.1730

REMARK 3 S21: 0.0853 S22: 0.1104 S23: 0.2273

REMARK 3 S31: 0.0270 S32: 0.1675 S33: 0.0381

REMARK 3

REMARK 3 NCS DETAILS.

REMARK 3 NUMBER OF NCS GROUPS : : 1

REMARK 3 NCS GROUP : 1

REMARK 3 NCS OPERATOR : 1

REMARK 3 REFERENCE SELECTION: ; chain A and (resseq 1:38 or resseq

REMARK 3 : 43:54 ) and not element H

REMARK 3 SELECTION : chain B and (resseq 1:38 or resseq

REMARK 3 : 43:54 ) and not element H

REMARK 3 ATOM PAIRS NUMBER : 1056

REMARK 3 RMSD : 0.003

REMARK 3 NCS OPERATOR : 2

REMARK 3 REFERENCE SELECTION: : chain A and (resseq 1:38 or resseq

REMARK 3 : 43:54 ) and not element H

REMARK 3 SELECTION : chain C and (resseq 1:38 or resseq

REMARK 3 : 43:54 ) and not element H

REMARK 3 ATOM PAIRS NUMBER : 1058

REMARK 3 RMSD : 0.017

REMARK 3

CRYST1 93.793 103 241 69.583 90.00 97.90 90.00 C 1 2 1

SCALEl 0.010662 0.000000 0.001479 0.00000

SCALE2 0.000000 0.009686 0.000000 0.00000

SCALE3 0.000000 0.000000 0.014509 0.00000

ATOM 1 P Gr 45.575 -22.881 15.997 1.00145.15 A P

ANISOU 1 P Gr 17719 19242 18190 13 583 690 A P

ATOM 2 OlP Gr 44.837 -23.882 16 799 1.00151.70 A O

ANISOU 2 OlP Gr 18614 20000 19025 31 692 639 A 0

ATOM 3 02P Gr 45.104 -22.524 14 639 1.00132.26 A 0

ANISOU 3 02P Gr 16074 17619 16561 -47 555 624 A 0

ATOM 4 05* Gr 45.708 -21.530 16 845 1.00143.29 A 0

ANISOU 4 05* Gr 17444 19052 17945 -5 430 721 A 0

ATOM 5 C5* Gr 45.442 -21.533 18 244 1 00143.46 A C

ANISOU 5 C5* Gr 17485 19057 17967 17 423 725 A C

ATOM 6 C4* Gr 46.108 -20.348 18 923 1 00137.49 A c

ANISOU 6 C4* Gr 16690 18361 17190 6 292 794 A c

ATOM 7 04* Gr 47.538 -20 408 18.688 1 00136.39 A 0

ANISOU 7 04* Gr 16504 18293 17025 35 291 909 A o

ATOM 8 C3* Gr 45.676 -18 978 18.417 1.00130. 28 A c

ANISOU 8 C3* Gr 15769 17462 16270 -59 159 749 A c 66888-CU2610B-PROV Appendix D

SAH_riboswi tch_structure (3).txt

ATOM 9 03* Gr A 1 44.567 -18.503 19. 166 1 , .00122 . .79 A o

ANISOU 9 03* Gr A 1 14849 16477 15329 -74 115 669 A o

ATOM 10 C2* Gr A 1 46.918 -18.138 18. 687 1 , .00122. .97 A C

ANISOU 10 C2* Gr A 1 14807 16608 15309 -74 70 854 A C

ATOM 11 02* Gr A 1 47.020 -17.752 20. 043 1. .00123. 15 A o

ANISOU 11 02* Gr, »A 1 14835 16642 15316 -70 25 882 A o

ATOM 12 CI* Gr A 1 48.023 -19.127 18. 337 1. .00122 . 15 A C

ANISOU 12 CI* Gr A 1 14665 16548 15196 -23 162 939 A C

ATOM 13 N9 Gr A 1 48.366 -19.127 16. 918 1. .00116. 06 A N

ANISOU 13 N9 Gr A 1 13875 15799 14424 -45 171 942 A N

ATOM 14 C8 Gr A 1 48.143 -20.129 16. 005 1. 00125 . 81 A C

ANISOU 14 C8 Gr A 1 15123 16999 15679 - 19 279 908 A C

ATOM 15 N7 Gr A 1 48. 560 -19.839 14. 803 1. , 00121. 30 A N

ANISOU 15 N7 Gr A 1 14528 16463 15099 - 52 257 919 A N

ATOM 16 C5 Gr A 1 49.092 -18. 564 14. 929 1. .00112 . 29 A C

ANISOU 16 C5 Gr A 1 13360 15380 13924 -106 127 963 A C

ATOM 17 C4 Gr A 1 48.979 -18. 110 16. 225 1. 00113. 35 A c

ANISOU 17 C4 Gr A 1 13504 15513 14050 -105 74 977 A c

ATOM 18 Nl Gr A 1 50.097 -16. 512 14. 510 1. , 00114. 33 A N

ANISOU 18 Nl Gr A 1 13594 15733 14113 -226 -70 1031 A N

ATOM 19 C2 Gr A 1 49.937 -16.150 15. 828 1. ,00119. 22 A C

ANISOU 19 C2 Gr A 1 14229 16344 14726 -221 -112 1040 A C

ATOM 20 N3 Gr A 1 49. 376 -16.926 16. 744 1. 00121. 12 A N

ANISOU 20 N3 Gr A 1 14483 16539 14998 -158 -44 1013 A N

ATOM 21 C6 Gr A 1 49.693 -17.727 13. 961 1.00108. 77 A C

ANISOU 21 C6 Gr A 1 12891 14988 13448 -168 51 993 A c

ATOM 22 06 Gr A 1 49.882 -17.961 12. 759 1. 00 96. 61 A o

ANISOU 22 06 Gr A 1 11339 13460 11908 -182 82 986 A o

ATOM 23 N2 Gr A 1 50. 389 -14.936 16. 176 1. 00119. 38 A N

ANISOU 23 N2 Gr A 1 14259 16402 14697 -293 -224 1075 A N

ATOM 24 P Gr A 2 43.246 -18.008 18. 410 1. 00 87. 98 A P

ANISOU 24 P Gr A 2 10457 12044 10929 -107 76 549 A P

ATOM 25 OIP Gr A 2 43.132 -18.763 17. 140 1. 00 76. 59 A o

ANISOU 25 OIP Gr A 2 9006 10597 9497 -115 155 519 A o

ATOM 26 02P Gr A 2 42 .137 -18.019 19. 387 1. 00 82. 88 A o

ANISOU 26 02P Gr A 2 9832 11370 10289 -100 80 469 A o

ATOM 27 05* Gr A 2 43.565 -16.475 18. 081 1. 00 81. 43 A o

ANISOU 27 05* Gr A 2 9631 11238 10072 -139 -72 576 A o

ATOM 28 C5* Gr A 2 43.528 -15.491 19. 112 1.00 71. 87 A c

ANISOU 28 C5* Gr A 2 8444 10022 8840 -146 -164 588 A c

ATOM 29 C4* Gr A 2 44.234 -14.215 18. 683 1. 00 64. 59 A c

ANISOU 29 C4* Gr A 2 7542 9120 7881 -189 -280 641 A c

ATOM 30 04" Gr A 2 45.614 -14. 513 18. 347 1. 00 67. 53 A o

ANISOU 30 04* Gr A 2 7875 9546 8238 -209 -258 744 A o

ATOM 31 CI* Gr A 2 45.962 -13.851 17. 147 1. 00 59. 69 A c

ANISOU 31 CI* Gr A 2 6890 8567 7222 -251 -314 759 A c

ATOM 32 N9 Gr A 2 45.973 -14.831 16. 069 1. 00 54. 98 A N

ANISOU 32 N9 Gr A 2 6257 7980 6651 -233 -225 746 A N

ATOM 33 C8 Gr A 2 45.713 -16.176 16. 170 1. 00 60. 57 A C

ANISOU 33 C8 Gr A 2 6942 8677 7396 -186 -101 724 A C

ATOM 34 N7 Gr A 2 45.790 -16.808 15. 033 1. 00 56. 76 A N

ANISOU 34 N7 Gr A 2 6442 8201 6924 -186 -37 712 A N

ATOM 35 CS Gr A 2 46.119 -15.814 14. 121 1. 00 46. 13 A c

ANISOU 35 CS Gr A 2 5101 6877 5550 -234 -128 730 A c

ATOM 36 C4 Gr A 2 46.233 -14. 591 14. 740 1.00 49. 14 A c

ANISOU 36 C4 Gr A 2 5513 7258 5899 -265 -243 751 A c

ATOM 37 N3 Gr A 2 46.538 -13.390 14. 191 1. 00 48. 43 A N

ANISOU 37 N3 Gr A 2 5458 7175 5768 -320 -348 772 A N

ATOM 38 C2 Gr A 2 46.738 -13.484 12. 883 1. 00 41. 97 A c

ANISOU 38 C2 Gr A 2 4628 6375 4945 -342 -336 773 A C

ATOM 39 N2 Gr A 2 47.052 -12.385 12. 180 1. 00 40. 54 A N

ANISOU 39 N2 Gr A 2 4487 6197 4718 -401 -430 794 A N

ATOM 40 Nl Gr A 2 46.646 -14.661 12. 179 1.00 38. 16 A N 66888-CU2610B-PROV Appendix 0

SAH_n^' boswi tch_structure (3) . txt

ANISOU 40 Nl Gr A 2 4102 5901 4494 -314 -229 752 A N

ATOM 41 C6 Gr A 2 46. 334 -15 . , 902 . 12. 729 1. 00 44. 72 A C

ANISOU 41 C6 Gr A 2 4909 6716 5365 -260 -115 728 A C

ATOM 42 06 Gr A 2 46.276 -16. .906 12. 008 1. 00 48. 56 A 0

ANISOU 42 06 Gr A 2 5376 7202 5871 -244 -16 707 A o

ATOM 43 C2* Gr A 2 44.896 -12 . , 786 16.942 1. 00 56. 97 A C

ANISOU 43 C2* Gr A 2. 6609 8171 6866 -259 -403 679 A C

ATOM 44 02* Gr A 2 45.185 -11. .643 17. 722 1. 00 54. 85 A o

ANISOU 44 02* Gr A 2 6394 7891 6556 -293 -499 709 A o

ATOM 45 C3* Gr A 2 43.670 -13. . 538 17. 440 1. 00 60. 59 A C

ANISOU 45 C3* Gr A 2 7059 8598 7364 -205 -336 588 A C

ATOM 46 03* Gr A 2 42.631 -12 . .635 17. 783 1. 00 61. 92 A o

ANISOU 46 03* Gr A 2 7278 8731 7519 -188 -411 516 A o

ATOM 47 P Ar A 3 41.447 -12 . . 354 16. 744 1. 00 56. 33 A P

ANISOU 47 P Ar A 3 6581 8014 6809 -164 -434 420 A P

ATOM 48 OlP Ar A 3 40. 505 -11. , 409 17. 383 1. 00 63. 88 A o

ANISOU 48 OlP Ar A 3 7587 8942 7743 -127 -510 359 A o

ATOM 49 02P Ar A 3 40.956 -13 . , 660 16. 251 1. 00 59. 85 A o

ANISOU 49 02 P Ar A 3 6969 8481 7289 -153 -321 369 A o

ATOM 50 05* Ar A 3 42.178 -11. .617 15. 526 1. 00 55. 29 A o

ANISOU 50 05* Ar A 3 6476 7888 6645 -204 -499 474 A o

ATOM 51 C5* Ar A 3 42.746 -10. 325 15. 699 1. 00 50. 49 A c

ANISOU 51 C5* Ar A 3 5940 7253 5988 -237 -605 526 A c

ATOM 52 C4* Ar A 3 43.290 -9. , 788 14. 387 1. 00 44. 19 A c

ANISOU 52 C4* Ar A 3 5170 6463 5158 -280 -650 563 A c

ATOM 53 04* Ar A 3 44.364 -10.636 13. 909 1. 00 42. 40 A o

ANISOU 53 04* Ar A 3 4875 6288 4946 -321 -581 630 A o

ATOM 54 Cl* Ar A 3 44. 344 -10. , 664 12. 493 1. 00 39. 70 A c

ANISOU 54 CI* Ar A 3 4527 5959 4597 -337 -580 620 A c

ATOM 55 N9 Ar A 3 44.091 -12. 030 12. 047 1. 00 37. 87 A N

ANISOU 55 N9 Ar A 3 4219 5757 4413 -310 -466 587 A N

ATOM 56 C8 Ar A 3 43. 576 -13. 060 12 . 783 1. 00 36. 31 A c

ANISOU 56 C8 Ar A 3 3981 5559 4258 -269 -377 546 A c

ATOM 57 N7 Ar A 3 43.458 -14. 180 12. 109 1. 00 33 . 11 A N

ANISOU 57 N7 Ar A 3 3530 5172 3880 -263 -276 520 A N

ATOM 58 C5 Ar A 3 43.926 -13. , 861 10.845 1.00 33 . 78 A c

ANISOU 58 C5 Ar A 3 3615 5277 3942 -300 -303 547 A c

ATOM 59 C4 Ar A 3 44. 319 -12 . , 538 10.789 1. 00 33 . 00 A c

ANISOU 59 C4 Ar A 3 3570 5169 3800 -330 -421 589 A c

ATOM 60 N3 Ar A 3 44.820 -11. 888 9. 728 1. 00 30. 55 A N

ANISOU 60 N3 Ar A 3 3284 4871 3453 -377 -476 623 A N

ATOM 61 C2 Ar A 3 44.903 -12. 696 8. 673 1. 00 25 . 37 A C

ANISOU 61 C2 Ar A 3 2582 4244 2811 -386 -404 611 A c

ATOM 62 Nl Ar A 3 44. 565 -13. 987 8. 577 1. 00 22 . 32 A N

ANISOU 62 Nl Ar A 3 2144 3870 2467 -359 -288 570 A N

ATOM 63 C6 Ar A 3 44.065 -14. 613 9. 661 1. 00 28 . 06 A c

ANISOU 63 C6 Ar A 3 2858 4577 3226 -317 -232 537 A c

ATOM 64 N6 Ar A 3 43. 725 -15. 903 9. 566 1. 00 32 . 95 A N

ANISOU 64 N6 Ar A 3 3444 5197 3877 -300 -110 494 A N

ATOM 65 C2* Ar A 3 43.260 -9. , 690 12. 048 1.00 44 . 27 A C

ANISOU 65 C2* Ar A 3 S178 6494 5147 -304 -663 553 A c

ATOM 66 02* Ar A 3 43.809 -8. 398 11. , 880 1. 00 47 . 08 A 0

ANISOU 66 02* Ar A 3 5629 6817 5442 -351 -763 603 A o

ATOM 67 C3* Ar A 3 42 .304 -9. , 775 13. , 231 1.00 45 . 67 A c

ANISOU 67 C3* Ar A 3 5358 6649 5346 -242 -655 489 A c

ATOM 68 03* Ar A 3 41.454 -8. , 641 13. , 301 1. 00 41. 32 A o

ANISOU 68 03* Ar A 3 4889 6054 4756 -199 -747 442 A o

ATOM 69 P Cr A 4 39.917 -8. 795 12. 886 1. 00 53 . 73 A P

ANISOU 69 P Cr A 4 6436 7645 6333 -116 -740 332 A P

ATOM 70 OlP Cr A 4 39.206 -7. , 568 13. 310 1. 00 70. 20 A o

ANISOU 70 OlP Cr A 4 8614 9684 8373 -54 -835 299 A o

ATOM 71 02P Cr A 4 39.450 -10. , 120 13. 351 1. 00 58 . 24 A o

ANISOU 71 02P Cr A 4 6912 8259 6957 -104 -632 281 A o 66888-CU2610B-PROV Appendix 0

SAH_ri boswi tch_structure (3).txt

ATOM 72 05* Cr A 4 39.983 -8. 831 11 289 1. 00 57. 45 A o

ANISOU 72 05* Cr A 4 6896 8144 6786 - 135 -745 335 A 0

ATOM 73 C5* Cr A 4 40. 503 -7. 714 10 581 1. 00 52 . 47 A C

ANISOU 73 C5* Cr A 4 6359 7477 6102 -160 -834 387 A C

ATOM 74 C4* Cr A 4 40.848 -8. 093 9 154 1. 00 47. 96 A C

ANISOU 74 C4* Cr A 4 5753 6943 5526 -202 -810 404 A C

ATOM 75 04* Cr A 4 41.914 -9. 076 9 144 1. 00 45 . 42 A o

ANISOU 75 04* Cr A 4 5360 6653 5243 -271 - 726 460 A o

ATOM 76 CI* Cr A 4 41.734 -9. 937 8 034 1. 00 39. 57 A C

ANISOU 76 Cl* Cr A 4 4552 5963 4521 -281 -659 430 A C

ATOM 77 Nl Cr A 4 41.461 -11. 319 8 519' 1. 00 37. 78 A N

ANISOU 77 Nl Cr A 4 4237 5767 4351 -269 - 541 390 A N

ATOM 78 C2 Cr A 4 41.647 -12 . 393 7 645 1. 00 34 . 08 A C

ANISOU 78 C2 Cr A 4 3707 5337 3905 -299 -446 380 A C

ATOM 79 02 cr A 4 42 .038 -12 . 166 6 495 1. 00 28. 68 A o

ANISOU 79 02 Cr A 4 3031 4669 3196 - 335 -467 404 A o

ATOM 80 N3 Cr A 4 41. 394 -13 . 651 8 085 1. 00 30.06 A N

ANISOU 80 N3 Cr A 4 3142 4841 3438 -291 - 331 342 A N

ATOM 81 C4 Cr A 4 40.973 -13 . 848 9 335 1. 00 31. 50 A C

ANISOU 81 C4 Cr A 4 3322 5005 3641 -257 -313 317 A C

ATOM 82 N4 Cr A 4 40.739 -15. 106 9 722 1. 00 30. 24 A N

ANISOU 82 N4 Cr A 4 3123 4850 3516 -256 -194 282 A N

ATOM 83 C5 Cr A 4 40. 776 -12 . 765 10 241 1. 00 33 . 67 A C

ANISOU 83 C5 Cr A 4 3646 5249 3898 -226 -411 326 A C

ATOM 84 C6 Cr A 4 41.029 -11. 530 9 796 1. 00 36. 17 A C

ANISOU 84 C6 Cr A 4 4025 5547 4171 -232 -521 362 A c

ATOM 85 C2* Cr A 4 40. 568 -9. 364 7 236 1. 00 39. 52 A c

ANISOU 85 C2* Cr A 4 4573 5965 4478 -227 -717 359 A c

ATOM 86 02* Cr A 4 41.027 -8. 366 6 347 1. 00 41. 08 A o

ANISOU 86 02* Cr A 4 4851 6138 4621 -255 -800 408 A o

ATOM 87 C3* Cr A 4 39 . 742 -8. 785 8 375 1. 00 46. 43 A c

ANISOU 87 C3* Cr A 4 5486 6810 5346 -155 -765 316 A c

ATOM 88 03* Cr A 4 38. 773 -7 . 860 7 914 1. 00 50 . 93 A o

ANISOU 88 03* Cr A 4 6112 7377 5864 -82 -848 269 A o

ATOM 89 P Gr A 5 37.244 -8. 322 7 857 1. 00 46. 07 A P

A ISOU 89 P Gr A 5 5420 6835 5248 -0 -821 154 A P

ATOM 90 OlP Gr A 5 36.413 -7. 113 7 666 1. 00 53 . 43 A o

ANISOU 90 OlP Gr A 5 6429 7756 6116 98 -925 126 A o

ATOM 91 02 P Gr A 5 36.999 -9. 218 9 009 1. .00 45 . 55 A o

ANISOU 91 02P Gr A 5 5286 6785 5235 -3 -740 116 A o

ATOM 92 05* Gr A 5 37.189 -9. 210 6 527 1.00 46. , 56 A o

ANISOU 92 05* Gr A 5 5402 6971 5317 -47 -757 130 A o

ATOM 93 C5* Gr A 5 ■ 37. 575 -8. 642 5 284 1. , 00 41. 25 A c

ANISOU 93 C5* Gr A 5 4776 6294 4601 -68 -810 172 A c

ATOM 94 C4* Gr A 5 37.794 -9. 720 4 239 1.00 39. 04 A c

ANISOU 94 C4* Gr A 5 4415 6076 4343 -138 -723 158 A c

ATOM 95 04* Gr A 5 38.870 -10. 597 4 657 1 , .00 37 . . 54 A o

ANISOU 95 04* Gr A 5 4194 5861 4209 -212 -635 211 A o

ATOM 96 Cl* Gr A 5 38.615 -11. 909 4 188 1. , 00 33 . .63 A c

ANISOU 96 Cl* Gr A 5 3612 5423 3743 -250 -520 159 A c

ATOM 97 N9 Gr A 5 38. 530 -12 . 816 5 327 1. .00 30. . 69 A N

ANISOU 97 N9 Gr A 5 3200 · 5041 3421 -249 -432 135 A N

ATOM 98 C8 Gr A 5 38.403 -12. 484 6 655 1. , 00 30. .80 A c

ANISOU 98 C8 Gr A 5 3237 5017 3450 -208 -458 140 A c

ATOM 99 N7 Gr A 5 38. 350 -13 . 521 7 445 1. .00 28. . 17 A N

ANISOU 99 N7 Gr A 5 2863 4683 3158 -220 - 359 116 A N

ATOM 100 C5 Gr A 5 38.445 -14. 610 6 586 1. .00 25 , . 58 A c

ANISOU 100 C5 Gr A 5 2490 4387 2842 -272 -256 94 A c

ATOM 101 C4 Gr A 5 38. 555 -14 . 190 5 280 1. .00 25 . .82 A c

ANISOU 101 C4 Gr A 5 2526 4445 2839 -292 - 300 103 A c

ATOM 102 N3 Gr A 5 38.668 -14 . 940 4 1S7 1. .00 21 , . 76 A N

ANISOU 102 N3 Gr A 5 1981 3967 2321 - 344 -228 86 A N

ATOM 103 C2 Gr A 5 38.665 -16. 238 4 430 1 .00 20 .06 A c 86e88-CU2610B-PROV Appendix 0

SAH_ri bosw tch_structu re (3) .txt

ANISOU 103 C2 Gr A 5 1735 3749 2138 -376 -96 55 A C

ATOM 104 N2 Gr A 5 38.769 -17 .123 3. 428 1. 00 18. .66 A N

ANISOU 104 N2 Gr A 5 1536 3597 1957 -432 -4 31 A N

ATOM 105 Nl Gr A 5 38.561 -16 .756 5. 699 1. 00 20. .31 A N

ANISOU 105 Nl Gr A 5 1767 3749 2203 -357 -41 46 A N

ATOM 106 C6 Gr A 5 38.443 -15 .998 6. 864 1. 00 22. ,18 A C

ANISOU 106 C6 Gr A 5 2025 3956 2445 -305 -118 64 A C

ATOM 107 06 Gr A 5 38.353 -16 .562 7. 963 1. 00 25. .03 A 0

ANISOU 107 06 Gr A 5 2385 4291 2833 -294 -59 55 A o

ATOM 108 C2* Gr A 5 37.323 -11 .851 3. 378 1. 00 34. ,21 A c

ANISOU 108 C2* Gr A 5 3648 5577 3774 -215 -539 66 A c

ATOM 109 02* Gr A 5 37.612 -11.629 2. 012 1. 00 38. 35 A o

ANISOU 109 02* Gr A 5 4183 6125 4263 -249 -564 89 A 0

ATOM 110 C3* Gr A 5 36.622 -10. ,664 4.028 1. 00 41. 19 A c

ANISOU 110 C3* Gr A 5 4586 6444 4622 -121 -650 51 A c

ATOM 111 03* Gr A 5 35.653 -10, .089 3. 163 1. 00 45. 40 A 0

ANISOU 111 03* Gr A 5 5115 7044 5091 -62 -716 -o A o

ATOM 112 P Ar A 6 34.108 -10.367 3. 461 1. 00 42. 70 A P

ANISOU 112 P Ar A 6 4691 6809 4725 6 -702 118 A P

ATOM 113 OlP Ar A 6 33.297 -9.446 2. 634 1. 00 50. ,99 A o

ANISOU 113 OlP Ar A 6 5757 7921 5696 92 -800 144 A o

ATOM 114 02P Ar A 6 33.946 -10, .370 4. 931 1. 00 45. .54 A o

ANISOU 114 02P Ar A 6 5057 7127 5118 40 -691 131 A 0

ATOM 115 05* Ar A 6 33.910 -11, .861 2. 919 1. 00 38. .87 A 0

ANISOU 115 05* Ar A 6 4102 6403 4263 -89 -570 181 A 0

ATOM 116 C5* Ar A 6 34.164 -12, .146 1. 547- 1. 00 35. .12 A c

ANISOU 116 C5* Ar A 6 3609 5968 3765 -148 -550 173 A c

ATOM 117 C4* Ar A 6 34.180 -13. .640 1. 273 1. 00 33. ,56 A c

ANISOU 117 C4* Ar A 6 3341 5811 3599 -250 -406 224 A c

ATOM 118 04* Ar A 6 35.334 -14. .259 1. 895 1. 00 36. ,30 A o

ANISOU 118 04* Ar A 6 3721 6057 4015 -301 -330 156 A o

ATOM 119 Cl* Ar A 6 34.997 -15. .576 2. 296 1. 00 33. ,34 A c

ANISOU 119 CI* Ar A 6 3297 5705 3667 -357 -196 222 A c

ATOM 120 N9 Ar A 6 35.116 -15. .680 3. 748 1. 00 29. ,74 A N

ANISOU 120 N9 Ar A 6 2860 5188 3254 -326 -178 207 A N

ATOM 121 C8 Ar A 6 35.160 -14, .655 4. 649 1. 00 30. ,08 A c

ANISOU 121 C8 Ar A 6 2942 5187 3299 -250 -278 168 A c

ATOM 122 N7 Ar A 6 35.264 -15, .049 5. 897 1. 00 28. ,81 A N

ANISOU 122 N7 Ar A 6 2788 4981 3178 -244 -231 165 A N

ATOM 123 C5 Ar A 6 35.289 -16, .430 5. 807 1. 00 25. ,00 A c

ANISOU 123 C5 Ar A 6 2275 4507 2718 -316 -91 202 A c

ATOM 124 C4 Ar A 6 35.196 -16.837 4. 489 1. 00 24. ,13 A c

ANISOU 124 C4 Ar A 6 2140 4448 2582 -369 -53 230 A c

ATOM 125 N3 Ar A 6 35.189 -18.099 4. 033 1. 00 26. .00 A N

ANISOU 125 N3 Ar A 6 2359 4697 2823 -449 81 272 A N

ATOM 126 C2 Ar A 6 35.287 -18, .966 5.040 1. 00 26. ,46 A C

ANISOU 126 C2 Ar A 6 2433 4704 2915 -465 179 280 A C

ATOM 127 Nl Ar A 6 35.384 -18, .725 6. 352 1. 00 27. .96 A N

ANISOU 127 Nl Ar A 6 2643 4845 3134 -416 156 252 A N

ATOM 128 C6 Ar A 6 35.387 -17, .446 6. 781 1. 00 29. .11 A C

ANISOU 128 C6 Ar A 6 2799 4987 3276 -343 20 214 A C

ATOM 129 N6 Ar A 6 35.483 -17, .203 8. 093 1. 00 32. .23 A N

ANISOU 129 N6 Ar A 6 3215 5335 3695 -300 -1 189 A N

ATOM 130 C2* Ar A 6 33.576 -15 .832 1. 805 1. 00 33, .51 A C

ANISOU 130 C2* Ar A 6 3244 5859 3630 -365 -182 343 A C

ATOM 131 02* Ar A 6 33.600 -16 .379 0. 501 1. 00 34. .74 A 0

ANISOU 131 02* Ar A 6 3373 6070 3758 -440 -131 367 A 0

ATOM 132 C3* Ar A 6 33.003 -14.420 1. 834 1. 00 37. ,59 A c

ANISOU 132 C3* Ar A 6 3771 6411 4100 -257 -333 338 A c

ATOM 133 03* Ar A 6 31.871 -14, .292 0. 988 1. 00 39 .35 A 0

ANISOU 133 03* Ar A 6 3926 6775 4249 -242 -362 422 A o

ATOM 134 P Gr A 7 30.399 -14, .301 1. 617 1. 00 36, .79 A P

ANISOU 134 P Gr A 7 3521 6579 3879 -191 -369 535 A P 66888-CU2610B-PROV Appendix D

SAH_ri bosw tch_structure (3) . txt

ATOM 135 01P Gr A 7 29.450 -13. ,944 0. 540 1. 00 43.18 A 0

ANISOU 135 OlP Gr A 7 4264 7544 4601 -161 -424 -596 A 0

ATOM 136 02 P Gr A 7 30.430 -13. ,513 2. 868 1. 00 39.89 A 0

ANISOU 136 02 P Gr A 7 3962 6899 4297 -94 -438 -501 A 0

ATOM 137 05* Gr A 7 30.187 -15. 837 2. 010 1. 00 35. 94 A 0

ANISOU 137 05* Gr A 7 3364 6494 3798 -312 -207 -610 A 0

ATOM 138 C5* Gr A 7 30.239 -16. 833 0. 999 1. 00 33.34 A C

ANISOU 138 C5* Gr A 7 3005 6211 3453 -429 -107 -648 A C

ATOM 139 C4* Gr A 7 30.188 -18. 225 1. 601 1. 00 31. 50 A C

ANISOU 139 C4* Gr A 7 2767 5953 3248 -536 52 -704 A C

ATOM 140 04* Gr A 7 31.362 -18. 459 2.415 1. 00 37. 10 A 0

ANISOU 140 04* Gr A 7 3561 6496 4041 -529 91 -610 A 0

ATOM 141 Cl* Gr A 7 31.040 -19. 389 3. 433 1. 00 33. 98 A C

ANISOU 141 CI* Gr A 7 3167 6081 3664 -576 200 -663 A C

ATOM 142 N9 Gr A 7 31.423 -18. 826 4. 724 1. 00 28. 94 A N

ANISOU 142 N9 Gr A 7 2567 5354 3075 -492 145 -601 A N

ATOM 143 C8 Gr A 7 31.420 -17. 501 5.089 1.00 26. 70 A C

ANISOU 143 C8 Gr A 7 2291 5063 2790 -381 1 -554 A C

ATOM 144 N7 Gr A 7 31.817 -17. 301 6. 315 1. 00 22. 81 A N

ANISOU 144 N7 Gr A 7 1841 4484 2343 -337 -12 -507 A N

ATOM 145 C5 Gr A 7 32.104 -18. 573 6. 794 1. 00 24. 42 A C

ANISOU 145 C5 Gr A 7 2064 4636 2580 -416 130 -519 A C

ATOM 146 C4 Gr A 7 31.866 -19. 523 5. 826 1. 00 27. 46 A C

ANISOU 146 C4 Gr A 7 2427 5071 2938 -511 230 -577 A C

ATOM 147 N3 Gr A .7 32.024 -20. ,867 5. 904 1. 00 26.33 A N

ANISOU 147 N3 Gr A 7 2313 4887 2806 -603 385 -605 A N

ATOM 148 C2 Gr A 7 32.466 -21. ,243 7. 097 1. 00 27. 27 A C

ANISOU 148 C2 Gr A 7 2482 4910 2969 -586 434 -565 A C

ATOM 149 N2 Gr A 7 32.677 -22. ,543 7. 346 1. 00 28. 59 A N

ANISOU 149 N2 Gr A 7 2701 5016 3146 -660 588 -582 A N

ATOM 150 Nl Gr A 7 32.732 -20. ,373 8. 127 1. 00 25. 72 A N

ANISOU 150 Nl Gr A 7 2297 4671 2804 -496 338 -506 A N

ATOM 151 C6 Gr A 7 32.576 -18. 991 8. 062 1. 00 25. 03 A C

ANISOU 151 C6 Gr A 7 2186 4621 2706 -410 183 -481 A C

ATOM 152 06 Gr A 7 32.847 -18. ,295 9. 051 1. 00 29. 44 A 0

ANISOU 152 06 Gr A 7 2769 5128 3289 -341 112 -431 A 0

ATOM 153 C2* Gr A 7 29.548 -19. ,695 3. 315 1. 00 32. 05 A C

ANISOU 153 C2* Gr A 7 2832 6004 3343 -622 226 -803 A C

ATOM 154 02* Gr A 7 29.358 -20. 897 2. 595 1. 00 35.19 A 0

ANISOU 154 02* Gr A 7 3222 6439 3709 -758 362 -871 A 0

ATOM 155 C3* Gr A 7 29.033 -18. ,477 2. 556 1.00 39. 72 A c

ANISOU 155 C3* Gr A 7 3748 7085 4259 -534 79 -805 A c

ATOM 156 03* Gr A 7 27.855 -18. ,773 1. 819 1. 00 38. 75 A 0

ANISOU 156 03* Gr A 7 3528 7148 4048 -590 100 -921 A 0

ATOM 157 P Gr A 8 26.411 -18. ,545 2. 469 1. 00 40. 95 A P

ANISOU 157 P Gr A 8 3706 7595 4258 -554 69 1033 A P

ATOM 158 OlP Gr A 8 26.340 -19. ,358 3. 703 1. 00 45.38 A 0

ANISOU 158 OlP Gr A 8 4291 8096 4855 -612 173 - 1067 A 0

ATOM 159 02 P Gr A 8 25.405 -18. ,734 1. 401 1. 00 53. 07 A 0

ANISOU 159 02P Gr A 8 5135 9337 5691 -610 74 - 1133 A 0

ATOM 160 05* Gr A 8 26.414 -16. .997 2. 875 1. 00 39. ,33 A 0

ANISOU 160 05* Gr A 8 3515 7371 4059 -369 -101 -966 A 0

ATOM 161 CS* Gr A 8 26.654 -15. ,994 1. 895 1. 00 37. .62 A c

ANISOU 161 C5* Gr A 8 3313 7165 3815 -283 -219 -905 A c

ATOM 162 C4* Gr A 8 25.504 -15.005 1. 818 1. 00 51.98 A c

ANISOU 162 C4* Gr A 8 5055 9147 5547 -151 -335 -957 A c

ATOM 163 04* Gr A 8 24.382 -15. ,612 1. 129 1. 00 55. ,35 A 0

ANISOU 163 04* Gr A 8 5353 9795 5881 -223 -287 - 1078 A 0

ATOM 164 Cl* Gr A 8 23.175 -15. .076 1. 642 1. 00 50. ,02 A c

ANISOU 164 Cl* Gr A 8 4584 9286 5134 -119 -348 - 1154 A c

ATOM 165 N9 Gr A 8 22.371 -16.158 2. 197 1. 00 49.79 A N

ANISOU 165 N9 Gr A 8 4465 9377 5075 -243 -230 - 1276 A N

ATOM 166 C8 Gr A 8 22.775 -17. .438 2. 489 1. .00 47. ,78 A c 66888-CU2610B-PROV Appendix 0

SAH_r oswi tch_structure (3) . txt

ANISOU 166 C8 Gr A 8 4244 9040 4868 -416 -80 -1301 A C

ATOM 167 N7 Gr A 8 21.822 -18. , 181 2. 982 1. 00 55 . 11 A N

ANISOU 167 N7 Gr A 8 5086 10110. 5743 -507 4 -1421 A N

ATOM 168 C5 Gr A 8 20.718 -17. 338 3. 020 1. 00 60. 20 A C

ANISOU 168 C5 Gr A 8 5617 10958 6300 -381 -98 -1479 A C

ATOM 169 C4 Gr A 8 21.041 -16.089 2. 541 1. 00 62. 27 A c

ANISOU 169 C4 Gr A 8 5914 11179 6565 -209 -242 -1389 A c

ATOM 170 N3 Gr A 8 20.248 -14. 999 2. 418 1. 00 61. 70 A N

ANISOU 170 N3 Gr A 8 5774 11254 6417 -35 -369 -1403 A N

ATOM 171 C2 Gr A 8 19.012 -15. 242 2. 832 1. 00 58. 81 A c

ANISOU 171 C2 Gr A 8 5269 11112 5965 -41 -346 -1525 A c

ATOM 172 N2 Gr A 8 18.093 -14. 268 2. 778 1.00 68. 73 A N

ANISOU 172 N2 Gr A 8 ^• 6437 12545 7131 137 -458 -1555 A N

ATOM 173 Nl Gr A 8 18.591 -16.455 3. 326 1. 00 59. 85 A N

ANISOU 173 NiGr A 8 5344 11312 6084 -222 -207 -1627 A N

ATOM 174 ce Gr A 8 19. 395 -17. 584 3. 459 1. 00 57. 20 A c

ANISOU 174 C6 Gr A 8 5099 10810 5826 -405 -73 -1611 A c

ATOM 175 06 Gr A 8 18.921 -18. 633 3. 916 1. 00 56. 62 A 0

ANISOU 175 06 Gr A 8 4985 10803 5726 -562 52 -1708 A 0

ATOM 176 C2* Gr A 8 23. 559 -14. 036 2 . 688 1. 00 53.49 A c

ANISOU 176 C2* Gr A 8 5113 9585 5627 34 -441 -1076 A c

ATOM 177 02* Gr A 8 23.657 -12 . 758 2. 090 1. 00 54. 08 A 0

ANISOU 177 02* Gr A 8 5233 9648 5667 186 - 580 -1007 A 0

ATOM 178 C3* Gr A 8 24.911 -14. 565 3. 148 1. 00 53.02 A c

ANISOU 178 C3* Gr A 8 5172 9292 5681 -56 -370 -988 A c

ATOM 179 03* Gr A 8 25.678 -13 . 529 3. 738 1. 00 58. 96 A 0

ANISOU 179 03* Gr A 8 6036 9880 6487 60 -464 -881 A 0

ATOM 180 P Ar A 9 25.627 -13 . 319 5. 324 1. 00 59. 64 A P

ANISOU 180 P Ar A 9 6155 9889 6617 115 -465 -880 A P

ATOM 181 OlP Ar A 9 26.643 -12. 299 5. 670 1. 00 50. 77 A 0

ANISOU 181 01P Ar A 9 5164 8583 5544 201 -555 -758 A 0

ATOM 182 02P Ar A 9 25.670 -14. 654 5. 959 1. 00 57. 54 A 0

ANISOU 182 02P Ar A 9 5861 9609 6392 -27 -322 -931 A 0

ATOM 183 05* Ar A 9 24.174 -12 . 698 5. 577 1. 00 74. 35 A 0

ANISOU 183 05* Ar A 9 7920 11944 8388 239 -533 -976 A 0

ATOM 184 C5* Ar A 9 23.892 -11.373 5. 146 1.00 76. 68 A c

ANISOU 184 C5* Ar A 9 8243 12268 8625 409 -670 -941 A c

ATOM 185 C4* Ar A 9 22.485 -10. 946 5. 528 1. 00 72. 74 A c

ANISOU 185 C4* Ar A 9 7638 11965 8037 531 -715 -1039 A c

ATOM 186 04* Ar A 9 21.504 -11. 729 4. 802 1. 00 76. 50 A 0

ANISOU 186 04* Ar A 9 7957 12677 8434 454 -658 -1151 A 0

ATOM 187 CI* Ar A 9 20.359 -11. 910 5. 617 1. 00 76. 96 A c

ANISOU 187 CI* Ar A 9 7899 12903 8438 484 -635 -1261 A c

ATOM 188 N9 Ar A 9 20.213 -13. 335 5. 893 1. 00 69. 93 A N

ANISOU 188 N9 Ar A 9 6941 12063 7567 281 -489 -1341 A N

ATOM 189 C8 Ar A 9 21.209 -14. 269 5. 925 1. 00 67. 43 A c

ANISOU 189 C8 Ar A 9 6703 11580 7338 119 -387 - 1297 A c

ATOM 190 N7 Ar A 9 20.788 -15.480 6. 201 1. 00 65. 83 A N

ANISOU 190 N7 Ar A 9 6434 11456 7123 -43 -257 -1390 A N

ATOM 191 C5 Ar A 9 19.421 -15. 328 6. 361 1.00 64.43 A c

ANISOU 191 C5 Ar A 9 6113 11526 6840 3 -278 -1506 A c

ATOM 192 C4 Ar A 9 19.048 -14. Oil 6. 175 1. 00 67. 90 A c

ANISOU 192 C4 Ar A 9 6537 12028 7233 213 -421 - 1477 A c

ATOM 193 N3 Ar A 9 17.806 -13. 507 6. 254 1. 00 66. 83 A N

ANISOU 193 N3 Ar A 9 6271 12129 6991 327 -479 -1563 A N

ATOM 194 C2 Ar A 9 16.925 -14.463 6. 547 1. 00 67. 76 A c

ANISOU 194 C2 Ar A 9 6260 12434 7050 193 - 379 -1692 A C

ATOM 195 Nl Ar A 9 17.136 -15. 768 6. 752 1. 00 66. 05 A N

ANISOU 195 Nl Ar A 9 6050 12179 6866 -29 -235 - 1738 A N

ATOM 196 C6 Ar A 9 18. 396 -16. 243 6. 665 1. 00 67. 66 A C

ANISOU 196 C6 Ar A 9 6399 12131 7179 -122 -179 -1644 A c

ATOM 197 N6 Ar A 9 18.618 -17. 546 6. 869 1. 00 71. 72 A N

ANISOU 197 N6 Ar A 9 6936 12594 7719 -328 -31 -1686 A N 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3).txt

ATOM 198 C2* Ar A 9 20.587 -11 .083 6. 876 1 .00 79.44 A C

ANISOU 198 C2* Ar A 9 8308 13078 8799 612 -692 -1213 A C

ATOM 199 02* ΑΓ A 9 20.114 -9 .764 6. 687 1 .00 86.91 A 0

ANISOU 199 02* ΑΓ A 9 9274 14072 9676 827 -822 -1191 A 0

ATOM 200 C3* Ar A 9 22.105 -11. .150 6. 986 1 .00 76. 09 A C

ANISOU 200 C3* Ar A 9 8042 12382 8488 538 -674 -1090 A C

ATOM 201 03* Ar A 9 22.629 -10. .102 7. 789 1, .00 88. 74 A 0

ANISOU 201 03* Ar A 9 9772 13817 10128 662 -756 -1008 A 0

ATOM 202 P Gr A 10 22.308 -10, .055 9. 356 1, .00101. 60 A P

ANISOU 202 P Gr A 10 11403 15418 11783 698 -736 -1045 A P

ATOM 203 OlP Gr A 10 23.596 -10, .134 10. 082 1. .00102. 80 A 0

ANISOU 203 OlP Gr A 10 11687 15334 12037 630 -711 -947 A 0

ATOM 204 02P Gr A 10 21.397 -8. .913 9. 595 1. .00109. 68 A 0

ANISOU 204 02P Gr A 10 12413 16534 12726 901 -838 -1077 A 0

ATOM 205 05* Gr A 10 21.495 -11. .411 9. 604 1.00 84. 99 A 0

ANISOU 205 05* Gr A 10 9148 13485 9659 555 -610 -1170 A 0

ATOM 206 C5* Gr A 10 20.626 -11.529 10. 724 1, .00 87. 71 A C

ANISOU 206 C5* Gr A 10 9422 13926 9977 581 -583 -1258 A C

ATOM 207 C4* Gr A 10 19.307 -10. ,820 10. 474 1, .00 92. 75 A c

ANISOU 207 C4* Gr A 10 9947 14794 10499 738 -658 -1341 A C

ATOM 208 04* Gr A 10 18.616 -11. ,464 9. 375 1. .00 98. 11 A 0

ANISOU 208 04* Gr A 10 10488 15687 11101 661 -620 -1420 A 0

ATOM 209 CI* Gr A 10 17.299 -11. ,807 9. 757 1. .00 90. 42 A C

ANISOU 209 Cl* Gr A 10 9351 14966 10038 660 -585 -1555 A C

ATOM 210 N9 Gr A 10 17.230 -13. ,256 9. 930 1. ,00 84. 75 A N

ANISOU 210 N9 Gr A 10 8574 14292 9336 426 -440 -1629 A N

ATOM 211 C8 Gr A 10 18.270 -14. ,152 9. 840 1. .00 83. 73 A C

ANISOU 211 C8 Gr A 10 8540 13977 9298 255 -348 -1573 A C

ATOM 212 N7 Gr A 10 17.910 -15. ,390 10.039 1. .00 82. 44 A N

ANISOU 212 N7 Gr A 10 8314 13893 9118 68 -217 -1663 A N

ATOM 213 C5 Gr A 10 16.542 -15. ,314 10. 276 1. .00 85. 39 A C

ANISOU 213 C5 Gr A 10 8529 14534 9380 103 -224 -1789 A C

ATOM 214 C4 Gr A 10 16.112 -14. ,009 10. 211 1. .00 82. 83 A C

ANISOU 214 C4 Gr A 10 8178 14284 9011 331 -361 -1769 A c

ATOM 215 N3 Gr A 10 14.856 -13. 528 10. 385 1. .00 91. 31 A N

ANISOU 215 N3 Gr A 10 9106 15614 9973 448 -410 -1865 A N

ATOM 216 C2 Gr A 10 13.988 -14. 496 10. 646 1. .00 90. 74 A c

ANISOU 216 C2 Gr A 10 8901 15744 9832 294 -308 -1996 A c

ATOM 217 N2 Gr A 10 12.697 -14. 193 10. 845 1.00 89. 63 A N

ANISOU 217 N2 Gr A 10 8592 15892 9571 379 -338 -2106 A N

ATOM 218 Nl Gr A 10 14.321 -15. 827 10. 730 1. ,00 88. 14 A N

ANISOU 218 Nl Gr A 10 8598 15352 9539 46 -165 -2029 A N

ATOM 219 C6 Gr A 10 15.606 -16. ,339 10.555 1. .00 86. 59 A C

ANISOU 219 C6 Gr A 10 8561 14883 9458 -59 -Ill -1927 A C

ATOM 220 06 Gr A 10 15.802 -17. ,558 10.653 1. ,00 85. 10 A 0

ANISOU 220 06 Gr A 10 8397 14651 9287 -270 25 -1965 A 0

ATOM 221 C2* Gr A 10 16.979 -11. ,007 11.017 1.00 88.03 A c

ANISOU 221 C2* Gr A 10 9079 14630 9737 812 -638 -1560 A c

ATOM 222 02* Gr A 10 16.396 -9. 765 10. 674 1. ,00 93. 51 A 0

ANISOU 222 02* Gr A 10 9760 15417 10351 1044 -762 -1552 A 0

ATOM 223 C3* Gr A 10 18.353 -10. 844 11.660 1. .00 94. 48 A c

ANISOU 223 C3* Gr A 10 10085 15132 10683 782 -637 -1437 A C

ATOM 224 03* Gr A 10 18.452 -9. 614 12. 363 1, ,00 96. 89 A 0

ANISOU 224 03* Gr A 10 10487 15333 10994 968 -735 -1384 A 0

ATOM 225 P Cr A 11 18.269 -9. 600 13. 950 1. .00 58. 31 A P

ANISOU 225 P Cr A 11 5620 10398 6139 981 -705 -1417 A P

ATOM 226 OlP Cr A 11 18.262 -8. ,189 14. 394 1. ,00 75. 14 A 0

ANISOU 226 OlP Cr A 11 7853 12445 8251 1196 -818 -1367 A 0

ATOM 227 02P Cr A 11 19.236 -10. ,557 14. 532 1. ,00 58. 87 A 0

ANISOU 227 02P Cr A 11 5758 10296 6312 793 -607 -1374 A 0

ATOM 228 05* Cr A 11 16.803 -10.210 14. 132 1, .00 65. 76 A 0

ANISOU 228 05* Cr A 11 6359 11643 6984 957 -649 -1574 A 0

ATOM 229 C5* Cr A 11 16.417 -10.707 15. 402 1, .00 67. 88 A C 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) .txt

ANISOU 229 C5* Cr A 11 6588 11939 7264 893 -578 -1643 A C

ATOM 230 C4* Cr A 11 14.993 -11. 224 15 , . 376 1. 00 65. 96 A C

ANISOU 230 C4* Cr A 11 6140 12013 6907 865 -531 -1796 A C

ATOM 231 04* Cr A 11 14.695 -11. 817 14. .085 1.00 65. 24 A o

ANISOU 231 04* Cr A 11 5949 12080 6760 773 -503 -1836 A 0

ATOM 232 Cl* Cr A 11 14.081 -13. 077 14 , .283 1. 00 59. 58 A C

ANISOU 232 CI* Cr A 11 5111 11523 6003 570 -377 -1952 A C

ATOM 233 Nl Cr A 11 15. 118 -14. 125 14 , .058 1. 00 58. 83 A N

ANISOU 233 Nl Cr A 11 5117 11234 6001 359 -277 -1896 A N

ATOM 234 C2 Cr A 11 14. 789 -15 .480 14. .176 1. 00 57. 45 A C

ANISOU 234 C2 Cr A 11 4880 11147 5803 130 -136 -1988 A C

ATOM 235 02 Cr A 11 13.630 -15. 803 14 , .469 1. 00 55. 16 A 0

ANISOU 235 02 Cr A 11 4443 11103 5413 86 -95 -2119 A o

ATOM 236 N3 Cr A 11 15. 755 -16. 409 13 , .967 1. 00 56. 39 A N

ANISOU 236 N3 Cr A 11 48S4 10823 5748 -40 -43 -1932 A N

ATOM 237 C4 Cr A 11 16.994 -16. 029 13. .652 1. 00 54. 62 A C

ANISOU 237 C4 Cr A 11 4774 10356 5623 11 -89 -1793 A C

ATOM 238 N4 Cr A 11 17.910 -16. 983 13 , .455 1. 00 50. 10 A N

ANISOU 238 N4 Cr A 11 4297 9616 5121 -146 8 -1742 A N

ATOM 239 C5 Cr A 11 17. 349 -14. 655 13 , . 527 1.00 56.93 A C

ANISOU 239 C5 Cr A 11 5124 10568 5939 226 -234 -1701 A C

ATOM 240 C6 Cr A 11 16. 389 -13. 748 13 , .735 1. 00 61. 18 A C

ANISOU 240 C6 Cr A 11 5575 11274 6399 393 -321 -1756 A C

ATOM 241 C2* Cr A 11 13. 554 -13. 046 15 , . 712 1. 00 61. 45 A C

ANISOU 241 C2* Cr A 11 5321 11794 6233 592 -350 -2015 A C

ATOM 242 02* Cr A 11 12. 350 -12 . 306 15. .776 1. 00 66.91 A o

ANISOU 242 02* Cr A 11 5873 12742 6809 765 -419 -2100 A o

ATOM 243 C3* Cr A 11 14. 723 -12 . 333 16.380 1. 00 64. 32 A C

ANISOU 243 C3* Cr A 11 5881 11842 6715 683 -405 -1878 A c

ATOM 244 03* Cr A 11 14. 399 -11. 784 17. .646 1. 00 66. 99 A o

ANISOU 244 03* Cr A 11 6236 12165 7054 786 -430 -1900 A o

ATOM 245 P Gr A 12 15. 345 -12 . 124 18 , .889 1. 00 66. 80 A P

ANISOU 245 P Gr A 12 6354 11884 7143 693 -375 -1835 A P

ATOM 246 OlP Gr A 12 15.273 -11. 002 19 , .852 1. 00 81. 38 A o

ANISOU 246 OlP Gr A 12 8265 13661 8994 876 -457 -1810 A o

ATOM 247 02P Gr A 12 16.657 -12 . 562 18.361 1. 00 62. 70 A o

ANISOU 247 02P Gr A 12 5963 11139 6722 583 -348 -1720 A o

ATOM 248 05* Gr A 12 14.613 -13. 401 19 . 509 1. 00 72 . 75 A o

ANISOU 248 05* Gr A 12 6995 12790 7857 498 -239 -1960 A o

ATOM 249 C5* Gr A 12 13.209 -13. 357 19.722 1. 00 66.81 A c

ANISOU 249 C5* Gr A 12 6068 12330 6985 538 -233 -2100 A c

ATOM 250 C4* Gr A 12 12.636 -14. 756 19 .835 1. ,00 59. 72 A c

ANISOU 250 C4* Gr A 12 5070 11583 6040 297 -91 -2214 A c

ATOM 251 04* Gr A 12 12.664 -15. 419 18 .545 1. , 00 57. 15 A o

ANISOU 251 04* Gr A 12 4698 11333 5684 177 -51 -2228 A o

ATOM 252 Cl* Gr A 12 12.876 -16. 806 18 .744 1. 00 58. 64 A c

ANISOU 252 Cl* Gr A 12 4916 11472 5890 -77 96 -2264 A c

ATOM 253 N9 Gr A 12 14.135 -17. 196 18 .114 1. , 00 56. 96 A N

ANISOU 253 N9 Gr A 12 4849 11014 5778 -149 120 -2146 A N

ATOM 254 C8 Gr A 12 15.083 -16. 371 17. 559 1. , 00 56. 91 A c

ANISOU 254 C8 Gr A 12 4945 10830 5848 -11 19 -2014 A c

ATOM 255 N7 Gr A 12 16.109 -17. , 015 17 .074 1.00 54.05 A N

ANISOU 255 N7 Gr A 12 4693 10284 5561 -122 75 -1933 A N

ATOM 256 C5 Gr A 12 15.825 -18. , 351 17 . 325 1. , 00 55. 80 A c

ANISOU 256 C5 Gr A 12 4897 10549 5755 -340 224 -2015 A c

ATOM 257 C4 Gr A 12 14.614 -18. , 478 17 .967 1. ,00 52 . 37 A c

ANISOU 257 C4 Gr A 12 4336 10336 5226 -368 254 -2147 A c

ATOM 258 N3 Gr A 12 13.993 -19. , 610 18 .378 1. , 00 50. 14 A N

ANISOU 258 N3 Gr A 12 4010 10159 4883 -570 389 -2258 A N

ATOM 259 C2 Gr A 12 14.701 -20. 694 18 .093 1. .00 53 . 40 A C

ANISOU 259 C2 Gr A 12 4532 10418 5339 -745 504 -2225 A C

ATOM 260 N2 Gr A 12 14.229 -21. , 903 18 .433 1 , .00 55 . 70 A N

ANISOU 260 N2 Gr A 12 4820 10770 5571 -962 653 -2324 A N 66888-CU2610B-PROV Appendix D

SAH_ribosw tch_structure (3) .txt

ATOM 261 Nl Gr A 12 15.919 -20.671 17. 456 1. 00 55. 79 A N

ANISOU 261 Nl Gr A ' 12 4961 10498 5738 -717 485 -2094 A N

ATOM 262 C6 Gr A 12 16.571 -19. 516 17. 027 1. 00 56. 04 A C

ANISOU 262 C6 Gr A 12 5026 10434 5832 -522 345 -1982 A C

ATOM 263 06 Gr A 12 17.670 -19. 601 16. 461 1. 00 51. 20 A 0

ANISOU 263 06 Gr A 12 4523 9633 5298 -522 341 -1872 A 0

ATOM 264 C2* Gr A 12 12.876 -17. 036 20. 252 1. 00 57. 81 A c

ANISOU 264 C2* Gr A 12 4862 11283 5819 -118 149 -2282 A c

ATOM 265 02* Gr A 12 11.560 -17. 285 20. 705 1. 00 61. 17 A 0

ANISOU 265 02* Gr A 12 5126 11989 6126 -166 192 -2434 A 0

ATOM 266 C3* Gr A 12 13.421 -15. 697 20. 732 1. 00 57. 65 A c

ANISOU 266 C3* Gr A 12 4931 11106 5867 118 17 -2177 A c

ATOM 267 03* Gr A 12 13.125 -15. ,448 22. 096 1.00 53. 51 A 0

ANISOU 267 03* Gr A 12 4414 10571 5345 159 21 -2208 A 0

ATOM 268 P Cr A 13 14.298 -15. 540 23. 179 1. 00 51.30 A P

ANISOU 268 P Cr A 13 4319 9985 5189 129 44 -2096 A P

ATOM 269 OlP Cr A 13 13.832 -14. 876 24.417 1.00 62. 37 A 0

ANISOU 269 01 Cr A 13 5708 11415 6573 237 7 -2131 A 0

ATOM 270 02 P Cr A 13 15.553 -15. 098 22. 531 1. 00 60. 15 A 0

ANISOU 270 02P Cr A 13 5575 10876 6404 191 -20 -1948 A 0

ATOM 271 05* Cr A 13 14.404 -17. 114 23. 437 1. 00 48. 20 A 0

ANISOU 271 05* Cr A 13 3946 9565 4801 -134 207 -2139 A 0

ATOM 272 C5* Cr A 13 13.243 -17. 846 23. 805 1.00 49.92 A c

ANISOU 272 C5* Cr A 13 4038 10012 4916 -265 299 -2290 A c

ATOM 273 C4* Cr A 13 13.513 -19. 338 23. 758 1. 00 45. 78 A c

ANISOU 273 C4* Cr A 13 3573 9423 4397 -518 456 -2312 A c

ATOM 274 04* Cr A 13 13.658 -19. 776 22. 384 1. 00 44. 20 A 0

ANISOU 274 04* Cr A 13 3356 9259 4180 -591 478 -2308 A 0

ATOM 275 CI* Cr A 13 14.649 -20. 786 22. 317 1. 00 47. 27 A c

ANISOU 275 Cl* Cr A 13 3895 9424 4640 -739 582 -2235 A c

ATOM 276 C2* Cr A 13 15.028 -21.120 23. 757 1. 00 45. 40 A c

ANISOU 276 C2* Cr A 13 3766 9030 4454 -780 639 -2204 A c

ATOM 277 02* Cr A 13 14.169 -22. 120 24. 270 1.00 45. 13 A 0

ANISOU 277 02* Cr A 13 3689 9127 4331 -970 769 -2332 A 0

ATOM 278 C3* Cr A 13 14.810 -19. 768 24. 422 1. 00 43. 11 A c

ANISOU 278 C3* Cr A 13 3428 8774 4178 -567 502 -2185 A c

ATOM 279 03* Cr A 13 14.637 -19. ,879 25. 825 1. 00 44. 90 A 0

ANISOU 279 03* Cr A 13 3685 8967 4407 -591 538 -2209 A 0

ATOM 280 Nl cr A 13 15.798 -20. ,281 21. 511 1. 00 52. 30 A N

ANISOU 280 Nl Cr A 13 4626 9874 5372 -632 503 -2092 A N

ATOM 281 C2 Cr A 13 16.714 -21. ,194 20. 978 1. 00 48. S7 A c

ANISOU 281 C2 Cr A 13 4271 9231 4953 -754 591 -2025 A c

ATOM 282 N3 Cr A 13 17.758 -20. ,730 20. 248 1. ,00 49. 39 A N

ANISOU 282 N3 Cr A 13 4450 9180 5138 -661 521 -1898 A N

ATOM 283 C4 cr A 13 17.900 -19. ,419 20. 045 1. ,00 49. 47 A c

ANISOU 283 C4 Cr A 13 4434 9191 5171 -466 371 -1840 A c

ATOM 284 C5 Cr A 13 16.977 -18. ,471 20. 580 1. 00 47.45 A c

ANISOU 284 C5 Cr A 13 4077 9093 4861 -334 283 -1906 A c

ATOM 285 C6 Cr A 13 15.952 -18. ,942 21. 298 1. 00 51. 47 A c

ANISOU 285 C6 Cr A 13 4499 9764 5293 -417 352 -2030 A c

ATOM 286 02 Cr A 13 16.547 -22. .401 21. 189 1. 00 49. ,56 A 0

ANISOU 286 02 Cr A 13 4434 9350 5045 -944 735 -2083 A 0

ATOM 287 N4 Cr A 13 18.945 -19. .010 19. 318 1. 00 46. 26 A N

ANISOU 287 N4 Cr A 13 4108 8633 4836 -396 310 -1719 A N

ATOM 288 P Ur A 14 15.794 -19.356 26.796 1. 00 49. ,69 A P

ANISOU 288 P ur A 14 4444 9305 5129 -489 486 -2067 A P

ATOM 289 OlP Ur A 14 15.181 -19. .026 28. 103 1.00 60. 66 A 0

ANISOU 289 OlP Ur A 14 5801 10759 6488 -455 479 -2128 A 0

ATOM 290 02 P Ur A 14 16.574 -18. .332 26.067 1. ,00 S3. ,96 A 0

ANISOU 290 02 P Ur A 14 5027 9740 5736 -320 358 -1953 A 0

ATOM 291 05* Ur A 14 16.713 -20, ,653 26. 963 1. ,00 53. 65 A 0

ANISOU 291 05* Ur A 14 5091 9607 5686 -662 617 -2001 A 0

ATOM 292 C5* Ur A 14 16.136 -21, .867 27. 425 1. ,00 56.76 A c 66888-CU2610B-PROV Appendix D

SAH_ri bosw tch_structure C3) . txt

ANISOU 292 C5* Ur A 14 5487 10062 6016 -860 765 -2097 A C

ATOM 293 C4* Ur A 14 17.031 -23. .044 27. 087 1. 00 54. 36 A C

ANISOU 293 C4* Ur A 14 5326 9574 5755 -998 882 -2028 A C

ATOM 294 04* Ur A 14 17.091 -23. .209 25. 649 1. 00 56. 76 A 0

ANISOU 294 04* Ur A 14 5596 9924 6046 -1022 882 -2031 A 0

ATOM 295 CI* Ur A 14 18.374 -23. .676 25. 276 1. 00 55. 69 A C

ANISOU 295 CI* Ur A 14 5606 9559 5996 -1032 917 -1901 A C

ATOM 296 Nl Ur A 14 18.977 -22. .710 24. 309 1. 00 55. 99 A N

ANISOU 296 Nl Ur A 14 5620 9564 6090 -879 787 -1813 A N

ATOM 297 C2 Ur A 14 19.976 -23. .138 23. 459 1. 00 52. 86 A C

ANISOU 297 C2 Ur A 14 5313 9022 5748 -900 816 -1719 A C

ATOM 298 02 Ur A 14 20.404 -24, .278 23. 452 1. 00 58. 13 A 0

ANISOU 298 02 Ur A 14 6084 9580 6421 -1026 945 -1702 A 0

ATOM 299 N3 Ur A 14 20.463 -22. ,176 22. 610 1.00 51.44 A N

ANISOU 299 N3 Ur A 14 5107 8826 5611 -763 692 -1645 A N

ATOM 300 C4 Ur A 14 20.0S9 -20. ,857 22. 526 1. 00 54. 22 A C

ANISOU 300 C4 Ur A 14 5368 9279 5954 -607 546 -1652 A C

ATOM 301 04 Ur A 14 20.589 -20. .107 21. 712 1. 00 52. 64 A 0

ANISOU 301 04 Ur A 14 5171 9040 5790 -502 450 -1578 A 0

ATOM 302 C5 Ur A 14 19.013 -20. .486 23. 444 1. 00 50. 43 A c

ANISOU 302 C5 Ur A 14 4802 8942 5415 -581 526 -1751 A c

ATOM 303 C6 Ur A 14 18.523 -21. .407 24. 281 1. 00 54. 84 A c

ANISOU 303 C6 ur A 14 5371 9532 5935 -718 644 -1827 A c

ATOM 304 C2* Ur A 14 19.186 -23. ,840 26. 558 1. 00 54. 93 A c

ANISOU 304 C2* Ur A 14 S640 9264 5967 -1011 940 -1806 A c

ATOM 305 02* Ur A 14 19.130 -25, ,183 26.999 1. 00 57. 56 A 0

ANISOU 305 02* Ur A 14 6069 9536 6264 -1187 1104 -1841 A 0

ATOM 306 C3* Ur A 14 18.480 -22, ,885 27. 515 1. 00 54. 39 A c

ANISOU 306 C3* Ur A 14 5482 9308 5876 -915 851 -1858 A c

ATOM 307 03* Ur A 14 18.636 -23. ,292 28. 867 1. 00 54. 05 A 0

ANISOU 307 03* Ur A 14 5521 9173 5844 -961 911 -1843 A 0

ATOM 308 P Gr A 15 19.546 -22. .435 29. 865 1. 00 48. 36 A P

ANISOU 308 P Gr A 15 4872 8294 5209 -815 813 -1717 A P

ATOM 309 OlP Gr A 15 19.276 -22. ,902 31. 243 1. 00 68. 01 A 0

ANISOU 309 01P Gr A 15 7406 10762 7674 -888 885 -1750 A 0

ATOM 310 02 P Gr A 15 19.378 -21. ,006 29. 522 1. 00 49. 72 A 0

ANISOU 310 02P Gr A 15 4955 8541 5394 -642 656 -1709 A 0

ATOM 311 05* Gr A 15 21.029 -22. ,865 29. 451 1. 00 50. 32 A 0

ANISOU 311 05* Gr A 15 5257 8318 5544 -805 835 -1561 A 0

ATOM 312 C5* Gr A 15 21.339 -24. ,234 29. 229 1. 00 50. 53 A c

ANISOU 312 C5* Gr A 15 5382 8258 5559 -946 983 -1552 A c

ATOM 313 C4* Gr A 15 22.584 -24, ,352 28. 370 1. 00 49.41 A c

ANISOU 313 C4* Gr A 15 5318 7965 5489 -897 971 -1421 A c

ATOM 314 04* Gr A 15 22.367 -23, ,679 27.102 1. 00 49. 64 A 0

ANISOU 314 04* Gr A 15 5252 8093 5516 -840 886 -1443 A 0

ATOM 315 CI* Gr A 15 23.373 -22. ,711 26. 879 1. 00 48. 39 A c

ANISOU 315 CI* Gr A 15 5112 7839 5434 -695 762 -1317 A c

ATOM 316. N9 Gr A 15 22.767 -21. ,536 26. 258 1. 00 45. 37 A N

ANISOU 316 N9 Gr A 15 4615 7592 5033 -595 634 -1364 A N

ATOM 317 C8 Gr A 15 21.657 -20.853 26. 693 1. 00 44. 86 A c

ANISOU 317 C8 Gr A 15 4448 7684 4913 -552 577 -1467 A c

ATOM 318 N7 Gr A 15 21.343 -19. ,836 25. 940 1. 00 45. 91 A N

ANISOU 318 N7 Gr A 15 4501 7909 5033 -443 464 -1481 A N

ATOM 319 C5 Gr A 15 22.307 -19. .841 24. 941 1. 00 44. 64 A c

ANISOU 319 C5 Gr A 15 4393 7645 4924 -424 443 -1383 A c

ATOM 320 C4 Gr A 15 23.192 -20. .882 25. 122 1. 00 46. 20 A c

ANISOU 320 C4 Gr A 15 4696 7694 5164 -515 547 -1311 A c

ATOM 321 N3 Gr A 15 24.260 -21. ,217 24. 362 1. 00 45. 32 A N

ANISOU 321 N3 Gr A 15 4656 7461 5103 -522 566 -1210 A N

ATOM 322 C2 Gr A 15 24.411 -20. .395 23. 332 1. 0042. 98 A c

ANISOU 322 C2 Gr A 15 4316 7197 4815 -441 466 -1183 A c

ATOM 323 N2 Gr A 15 25.423 -20. ,582 22. 473 1. 00 43. 66 A N

ANISOU 323 N2 Gr A 15 4458 7184 4948 -439 470 -1089 A N 66888-CU2610B-PROV Appendix D

SAH_r boswi tch_structure (3) . txt

ATOM 324 Nl Gr A 15 23. 583 -19. . 331 23. 067 1. 00 41.83 A N

ANISOU 324 Nl Gr A 15 4077 7187 4631 - 349 357 -1246 A N

ATOM 325 C6 Gr A 15 22.481 -18. , 972 23. 836 1. 00 41.19 A C

ANISOU 325 · C6 Gr A 15 3921 7234 449S -325 338 -1349 A C

ATOM 326 06 Gr A 15 21.796 -17. , 993 23. 511 1. 00 45. 32 A o

ANISOU 326 06 Gr A 15 4364 7878. 4979 -221 238 - 1396 A 0

ATOM 327 C2* Gr A 15 23.988 -22 . .404 28. 239 1. 00 44. 73 A C

ANISOU 327 C2* Gr A 15 4718 7264 5014 -637 732 -1235 A c

ATOM 328 02* Gr A 15 25.345 -22 . , 038 28. 087 1. 00 46.07 A o

ANISOU 328 02* Gr A 15 4957 7289 5258 -552 673 -1084 A o

ATOM 329 C3* Gr A 15 23.826 -23. , 724 28. 988 1. 00 50. 67 A c

ANISOU 329 C3* Gr A 15 5550 7969 5734 -770 887 -1267 A c

ATOM 330 03* Gr A 15 24.943 -24. 581 28.802 1. 00 50. 81 A o

ANISOU 330 03* Gr A 15 5689 7824 5793 -794 967 -1158 A o

ATOM 331 P Cr A 16 25.789 -25. , 027 30. 081 1. 00 51. 39 A P

ANISOU 331 P Cr A 16 5880 7749 5896 -782 1013 -1056 A P

ATOM 332 DIP Cr A 16 24.985 -26. , 019 30. 830 1. 00 63. 76 A o

ANISOU 332 OlP Cr A 16 7492 9337 7397 -912 1145 -1149 A o

ATOM 333 02P Cr A 16 ' 26.265 -23. , 802 30. 760 1. 00 55. 49 A o

ANISOU 333 02P Cr A 16 6369 8255 6462 -657 871 -983 A o

ATOM 334 05* Cr A 16 27.054 -25. , 763 29. 439 1. 00 55. 97 A o

ANISOU 334 05* Cr A 16 6565 8182 6520 -768 1075 -931 A o

ATOM 335 C5* Cr A 16 26.991 -27. 145 29. 120 1. 00 57. 56 A c

ANISOU 335 C5* Cr A 16 6863 8325 6684 -879 1238 -958 A c

ATOM 336 C4* Cr A 16 28.033 -27. , 496 28.075 1. 00 58. 48 A c

ANISOU 336 C4* Cr A 16 7032 8347 6839 -839 1262 -860 A c

ATOM 337 04* Cr A 16 27. 505 -27. , 212 26. 754 1. 00 61. 08 A o

ANISOU 337 04* Cr A 16 7275 8778 7156 -868 1231 -936 A o

ATOM 338 CI* Cr A 16 28. 548 -26. , 734 25. 924 1. 00 56. 35 A c

ANISOU 338 CI* Cr A 16 6668 8128 6616 -772 1157 -827 A c

ATOM 339 Nl Cr A 16 28.246 -25. , 332 25. 523 1. 00 51.02 A N

ANISOU 339 Nl Cr A 16 5864 7562 S958 -695 993 -846 A N

ATOM 340 C2 Cr A 16 28.935 -24. , 769 24. 445 1.00 49. 56 A c

ANISOU 340 C2 Cr A 16 5651 7369 5813 -628 916 -779 A c

ATOM 341 02 Cr A 16 29.77.6 -25. , 452 23. 850 1. 00 51. 25 A o

ANISOU 341 02 Cr A 16 5932 7493 6046 -634 984 -708 A o

ATOM 342 N3 Cr A 16 28.659 -23. 493 24. 083 1. 00 47. 06 A N

ANISOU 342 N3 Cr A 16 5238 7138 5504 -556 771 -794 A N

ATOM 343 C4 Cr A 16 27. 744 -22 . .793 24. 753 1. 00 43. 55 A c

ANISOU 343 C4 Cr A 16 4728 6787 5033 - 537 705 -872 A c

ATOM 344 N4 Cr A 16 27.509 -21. . 540 24. 356 1. 00 41. 79 A N

ANISOU 344 N4 Cr A 16 4429 6636 4813 -451 568 -880 A N

ATOM 345 C5 Cr A 16 27.031 -23 , .348 25. 856 1. 00 47. 11 A C

ANISOU 345 C5 Cr A 16 5195 7260 5446 . -603 782 -944 A c

ATOM 346 C6 Cr A 16 27.311 -24. .608 26. 204 1.00 50. 52 A c

ANISOU 346 C6 Cr A 16 5723 7604 5869 -686 924 -928 A c

ATOM 347 C2* Cr A 16 29.840 -26. .861 26. 724 1.00 53. 23 A c

ANISOU 347 C2* Cr A 16 6360 7596 6268 -684 1156 -675 A c

ATOM 348 02* Cr A 16 30.419 -28. .133 26. 516 1. ,00 64. 52 A o

ANISOU 348 02* Cr A 16 7916 8912 7688 -720 1302 -629 A o

ATOM 349 C3* Cr A 16 29.320 -26. .687 28. 145 1. ,00 50. 56 A c

ANISOU 349 C3* Cr A 16 6024 7277 5911 -695 1146 -708 A c

ATOM 350 03* Cr A 16 30.222 -27. .232 29. 097 1. , 00 49. 00 A o

ANISOU 350 03* Cr A 16 5931 6959 5728 -656 1198 - 599 A o

ATOM 351 P Ar A 17 31.209 -26 , .257 29. 895 1. , 00 53. 19 A P

ANISOU 351 P Ar A 17 6438 7463 6309 -534 1069 -471 A P

ATOM 352 OlP Ar A 17 32 .001 -27 , .085 30.831 1. , 00 60. , 95 A o

ANISOU 352 OlP Ar A 17 7532 8338 7287 -510 1153 -373 A o

ATOM 353 02 P Ar A 17 30.410 -25. .124 30. 410 1. .00 49. 32 A o

ANISOU 353 02P Ar A 17 5852 7073 5814 -523 953 -545 A 0

ATOM 354 05* Ar A 17 32 .182 -25 .696 28. 754 1. , 00 56. , 77 A 0

ANISOU 354 05* Ar A 17 6852 7907 6809 -456 988 -382 A 0

ATOM 355 C5* Ar A 17 33.118 -26. 564 28. , 126 1. .00 56.87 A c 66888-CU2610B-P OV Appendix D

SAH_ri boswi tch_structure (3) . txt

ANISOU 355 C5* ΑΓ A 17 6939 7835 6833 -436 1075 296 A C

ATOM 356 C4* Ar A 17 33.956 -25. .818 27. 102 1. 00 53. 38 A C

ANISOU 356 C4* Ar A 17 6439 7410 6433 -368 977 222 A C

ATOM 357 04* ΑΓ A 17 33.145 -25. .449 25. 959 1. 00 53. 22 A 0

ANISOU 357 04* Ar A 17 6350 7467 6405 -415 946 323 A 0

ATOM 358 CI* Ar A 17 33.634 -24. ,237 25. 414 1. 00 48. 05 A C

ANISOU 358 CI* ΑΓ A 17 5622 6854 5783 -349 802 272 A C

ATOM 359 N9 Ar A 17 32.575 -23. .235 25. 462 1. 00 46. 15 A N

ANISOU 359 N9 Ar A 17 5299 6709 5527 -357 703 372 A N

ATOM 360 C8 Ar A 17 31.461 -23. ,251 26. 252 1. 00 50. 44 A C

ANISOU 360 C8 Ar A 17 5824 7303 6036 -400 719 476 A C

ATOM 361 N7 Ar A 17 30.682 -22.210 26.081 1. 00 51. 86 A N

ANISOU 361 N7 Ar A 17 5924 7577 6205 -377 614 547 A N

ATOM 362 C5 Ar A 17 31.331 -21. ,460 25. 115 1. 00 45. 17 A C

ANISOU 362 C5 Ar A 17 5051 6727 5384 -321 523 484 A c

ATOM 363 C4 Ar A 17 32.502 -22. ,077 24. 722 1. 00 43. 84 A c

ANISOU 363 C4 Ar A 17 4938 6474 5244 -315 575 378 A c

ATOM 364 N3 Ar A 17 33.379 -21.635 23. 808 1. 00 44. 39 A N

ANISOU 364 N3 Ar A 17 4999 6526 5340 -274 517 298 A N

ATOM 365 C2 Ar A 17 32.980 -20.474 23. 291 1. 00 38. 05 A C

ANISOU 365 C2 Ar A 17 4139 5785 4531 -241 396 331 A c

ATOM 366 Nl Ar A 17 31.882 -19. ,763 23. 570 1. 00 39.08 A N

ANISOU 366 Nl Ar A 17 4222 5992 4635 -229 334 427 A N

ATOM 367 C6 Ar A 17 31.020 -20. ,235 24. 493 1. 00 42. 03 A c

ANISOU 367 C6 Ar A 17 4593 6395 4984 -267 395 508 A c

ATOM 368 N6 Ar A 17 29.920 -19. ,530 24. 776 1. 00 49. 38 A N

ANISOU 368 N6 Ar A 17 5467 7415 5882 -247 334 605 A N

ATOM 369 C2* Ar A 17 34.856 -23. 839 26. 237 1. 00 47. 86 A c

ANISOU 369 C2* Ar A 17 5618 6780 5786 -268 742 134 A c

ATOM 370 02* Ar A 17 36.031 -24. ,362 25. 650 1. 00 56. 77 A 0

ANISOU 370 02* ΑΓ A 17 6783 7856 6932 -229 787 -27 A 0

ATOM 371 C3* Ar A 17 34.534 -24. ,494 27. 574 1. 00 51.74 A c

ANISOU 371 C3* Ar A 17 6167 7236 6255 -290 819 148 A c

ATOM 372 03* Ar A 17 35.706 -24. ,702 28. 343 1. 00 55.63 A 0

ANISOU 372 03* Ar A 17 6706 7672 6760 -227 825 -16 A 0

ATOM 373 P Ar A 18 36.067 -23. .670 29. 509 1. 00 52. 20 A P

ANISOU 373 P Ar A 18 6240 7263 6331 -182 706 40 A P

ATOM 374 OlP ΑΓ A 18 37.255 -24. ,192 30. 221 1. 00 58. 22 A 0

ANISOU 374 OlP Ar A 18 7052 7978 7091 -125 743 174 A 0

ATOM 375 02P Ar A 18 34.823 -23. ,381 30. 255 1. 00 44. 93 A 0

ANISOU 375 02 P Ar A 18 5303 6380 5390 -231 693 -76 A 0

ATOM 376 05* Ar A 18 36.478 -22. ,346 28. 709 1. 0057. 87 A 0

ANISOU 376 05* Ar A 18 6884 8031 7073 -149 560 69 A 0

ATOM 377 CS* Ar A 18 37.630 -22. ,342 27. 874 1. 00 49. 70 A c

ANISOU 377 C5* Ar A 18 5843 6987 6056 -110 545 171 A c

ATOM 378 C4* Ar A 18 37.668 -21. .099 27. 003 1. 00 41. 39 A c

ANISOU 378 C4* Ar A 18 4731 5981 5015 -104 416 162 A c

ATOM 379 04* Ar A 18 36.550 -21. .104 26. 078 1. 00 45. 19 A 0

ANISOU 379 04* Ar A 18 5187 6489 5492 -143 430 42 A 0

ATOM 380 CI* Ar A 18 36.114 -19. ,773 25. 868 1. 00 44. 57 A c

ANISOU 380 CI* Ar A 18 5067 6458 5411 -131 299 2 A c

ATOM 381 N9 Ar A 18 34.759 -19. .623 26. 390 1. 00 38. 75 A N

ANISOU 381 N9 Ar A 18 4312 5759 4653 -152 300 121 A N

ATOM 382 C8 Ar A 18 34.084 -20, .488 27. 204 1. 00 40. 85 A c

ANISOU 382 C8 ΑΓ A 18 4598 6020 4902 -190 397 182 A c

ATOM 383 N7 Ar A 18 32.876 -20. .082 27. 516 1. 00 42. 28 A N

ANISOU 383 N7 Ar A 18 4745 6261 5060 -205 371 296 A N

ATOM 384 CS Ar A 18 32.751 -18. .867 26.863 1. 00 40. 05 A c

ANISOU 384 C5 Ar A 18 4422 6018 4778 -160 248 306 A c

ATOM 385 C4 Ar A 18 33.905 -18, .568 26. ,166 1. 00 37. 85 A c

ANISOU 385 C4 Ar A 18 4158 5699 4522 -134 204 199 A c

ATOM 386 N3 Ar A 18 34.139 -17, .476 25. ,423 1. ,00 42. 08 A N

ANISOU 386 N3 Ar A 18 4679 6249 5059 -97 93 •177 A N 66888-CU2610B-P OV Appendix D

SAH_riboswi tch_structure (3) . txt

ATOM 387 C2 ΑΓ A 18 33.082 -16. ,665 25. ,429 1.00 33. 13 A C

ANISOU 387 C2 Ar A 18 3518 5170 3901 -70 27 269 A C

ATOM 388 Nl Ar A 18 31.908 -16. ,819 26.051 1.00 37. 29 A N

ANISOU 388 Nl ΑΓ A 18 4017 5750 4403 -77 56 377 A N

ATOM 389 C6 Ar A 18 31.703 -17. ,928 26. ,790 1.00 40. 52 A C

ANISOU 389 C6 Ar A 18 4435 6149 4811 -131 168 401 A C

ATOM 390 N6 Ar A 18 30.530 -18. .083 27. ,413 1.00 38. 72 A N

ANISOU 390 N6 Ar A 18 4177 5984 4551 -150 199 512 A N

ATOM 391 C2* Ar A 18 37.115 -18. .873 26. ,583 1.00 43. 74 A C

ANISOU 391 C2* Ar A 18 4970 6342 5309 -95 201 106 A C

ATOM 392 02* Ar A 18 38.201 -18, .577 25. ,727 1.00 44. 37 A 0

ANISOU 392 02* Ar A 18 5041 6420 5397 -81 160 198 A 0

ATOM 393 C3* Ar A 18 37.511 -19.779 27. ,740 1.00 43. 71 A C

ANISOU 393 C3* Ar A 18 5002 6304 5301 -93 286 156 A C

ATOM 394 03* Ar A 18 38.735 -19. ,371 28. ,329 1.00 38. 30 A 0

ANISOU 394 03* Ar A 18 4321 5617 4613 -65 231 278 A 0

ATOM 395 P Gr A 19 38.709 -18.641 29.751 1.00 39. 21 A P

ANISOU 395 P Gr A 19 4448 5742 4710 -64 161 290 A P

ATOM 396 OlP Gr A 19 40.109 -18. .387 30. ,157 1.00 57. 04 A 0

ANISOU 396 OlP Gr A 19 6702 8016 6956 -46 119 425 A 0

ATOM 397 02P Gr A 19 37.813 -19. .414 30. .639 1.00 39. 69 A 0

ANISOU 397 02P Gr A 19 4533 5785 4764 -80 247 219 A 0

ATOM 398 05* Gr A 19 37.999 -17. .243 29. ,432 1.00 33. 83 A 0

ANISOU 398 05* Gr A 19 3752 5080 4022 -70 41 216 A 0

ATOM 399 C5* Gr A 19 38.615 -16. .309 28. , 555 1.00 32. 53 A c

ANISOU 399 C5* Gr A 19 3579 4925 3855 -66 -52 262 A c

ATOM 400 C4* Gr A 19 37.701 -15. 124 28. ,297 1.00 34. 40 A c

ANISOU 400 C4* Gr A 19 3824 5168 4078 -57 -146 175 A c

ATOM 401 04* Gr A 19 36.493 -15. ,574 27. ,631 1.00 36.98 A 0

ANISOU 401 04* Gr A 19 4124 5516 4413 -51 -97 62 A 0

ATOM 402 CI* Gr A 19 35.385 -14.837 28. ,116 1.00 37. 70 A c

ANISOU 402 Cl* Gr A 19 4217 5626 4483 -29 -148 -34 A c

ATOM 403 N9 Gr A 19 34.500 -15. ,740 28.845 1.00 39. 53 A N

ANISOU 403 N9 Gr A 19 4429 5877 4713 -47 -55 113 A N

ATOM 404 C8 Gr A 19 34.730 -17. ,058 29. ,162 1.00 36. 56 A C

ANISOU 404 C8 Gr A 19 4057 5486 4350 -82 63 -92 A c

ATOM 405 N7 Gr A 19 33.753 -17. ,609 29.827 1.00 36.97 A N

ANISOU 405 N7 Gr A 19 4101 5559 4387 -105 128 •181 A N

ATOM 406 C5 Gr A 19 32.816 -16. ,591 29. ,962 1.00 39. 72 A C

ANISOU 406 C5 Gr A 19 4426 5952 4714 -76 47 267 A C

ATOM 407 C4 Gr A 19 33.263 -15.434 29. .365 1.00 38. 68 A C

ANISOU 407 C4 Gr A 19 4304 5810 4583 -33 -66 •225 A C

ATOM 408 N3 Gr A 19 32.642 -14. ,231 29. .283 1.00 36. 03 A N

ANISOU 408 N3 Gr A 19 3969 5497 4222 18 -164 278_, A N

ATOM 409 C2 Gr A 19 31.456 -14.245 29.877 1.00 38. 42 A C

ANISOU 409 C2 Gr A 19 4244 5853 4502 30 -145 387 A c

ATOM 410 N2 Gr A 19 30.705 -13. .134 29. ,890 1.00 39. 69 A N

ANISOU 410 N2 Gr A 19 4404 6045 4632 97 -230 •452 A N

ATOM 411 Nl Gr A 19 30.924 -15. .349 30. .500 1.00 38. 89 A N

ANISOU 411 Nl Gr A 19 4279 5940 4559 -21 -38 ^■441 A N

ATOM 412 C6 Gr A 19 31.549 -16, .592 30. .593 1.00 40. 14 A C

ANISOU 412 C6 Gr A 19 4452 6060 4739 -81 67 ^■386 A c

ATOM 413 06 Gr A 19 30.983 -17, ,526 31. .178 1.00 38. 53 A 0

ANISOU 413 06 Gr A 19 4243 5874 4523 -129 164 ^■442 A 0

ATOM 414 C2* Gr A 19 35.949 -13, .731 28.999 1.00 40. 49 A c

ANISOU 414 C2* Gr A 19 4617 5952 4817 -20 -243 22 A c

ATOM 415 02* Gr A 19 36.258 -12. .590 28. .224 1.00 41. 78 A 0

ANISOU 415 02* Gr A 19 4810 6101 4965 -3 -344 47 A 0

ATOM 416 C3* Gr A 19 37.194 -14, .416 29. .544 1.00 38. 74 A c

ANISOU 416 C3* Gr A 19 4400 5713 4605 -51 -197 137 A c

ATOM 417 03* Gr A 19 38.140 -13.468 30. .009 1.00 39. ,14 A 0

ANISOU 417 03* Gr A 19 4486 5751 4633 -65 -285 221 A 0

ATOM 418 P Cr A 20 38.384 -13, .321 31.583 1.00 46.74 A P 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3).txt

ANISOU 418 P Cr A 20 5474 6711 5575 -82 -294 250 A P

ATOM 419 OlP Cr A 20 38.340 -14.677 32. 174 1. 00 48. 21 A o

ANISOU 419 OlP Cr A 20 5634 6904 5778 -83 -181 258 A o

ATOM 420 02P Cr A 20 39.576 -12.467 31. 777 1. 00 64. 17 A o

ANISOU 420 02P Cr A 20 7709 8921 7750 -115 -375 350 A 0

ATOM 421 05* Cr A 20 37.103 -12.500 32. 079 1. 00 44. 54 A o

ANISOU 421 05* Cr A 20 5223 6421 5278 -56 -341 134 A o

ATOM 422 C5* Cr A 20 36.872 -11.181 31. 599 1. 00 47. 83 A C

ANISOU 422 C5* Cr A 20 ^' 5686 6817 5671 -35 -442 107 A C

ATOM 423 C4* Cr A 20 35.567 -10.627 32. 141 1. 00 49. 77 A C

ANISOU 423 C4* Cr A 20 5950 7064 5898 11 -464 -8 A C

ATOM 424 04* Cr A 20 34.441 -11.333 31. 559 1. 00 45.92 A o

ANISOU 424 04* Cr A 20 5400 6619 5428 44 -402 107 A o

ATOM 425 CI* Cr A 20 33.406 -11.433 32. 521 1. 00 42. 44 A C

ANISOU 425 CI* Cr A 20 4946 6206 4974 62 -375 199 A C

ATOM 426 Nl Cr A 20 33.181 -12.870 32. 838 1. 00 43. 57 A N

ANISOU 426 Nl Cr A 20 5036 6379 5139 21 -257 218 A N

ATOM 427 C2 Cr A 20 31.998 -13.251 33. 477 1. 00 43. 11 A C

ANISOU 427 C2 Cr A 20 4945 6368 5067 24 -206 327 A C

ATOM 428 02 Cr A 20 31.164 -12.384 33. 762 1. 00 41. 29 A o

ANISOU 428 02 Cr A 20 4719 6163 4808 73 -261 405 A o

ATOM 429 N3 Cr A 20 31.800 -14.561 33. 764 1. 00 41. 62 A N

ANISOU 429 N3 Cr A 20 4727 6197 4889 -26 -93 346 A N

ATOM 430 C4 Cr A 20 32.727 -15.463 33. 437 1. 00 44. 27 A C

ANISOU 430 C4 Cr A 20 5071 6498 5250 -62 -32 257 A C

ATOM 431 N4 Cr A 20 32.487 -16.743 33. 740 1. 00 47. 28 A N

ANISOU 431 N4 Cr A 20 5447 6883 5635 -108 86 278 , A N

ATOM 432 C5 cr A 20 33.940 -15.092 32. 785 1. 00 39.94 A C

ANISOU 432 C5 Cr A 20 4544 5912 4720 -53 -84 145 A C

ATOM 433 C6 Cr A 20 34.125 -13.797 32. 508 1. 00 39. 83 A c

ANISOU 433 C6 Cr A 20 4553 5888 4693 -19 -197 130 A c

ATOM 434 C2* Cr A 20 33.853 -10.622 33. 731 1. 00 42. 68 A c

ANISOU 434 C2* Cr A 20 5043 6197 4978 51 -431 160 A c

ATOM 435 02* Cr A 20 33.449 -9.275 33. 584 1. 00 48. 71 A o

ANISOU 435 02* Cr A 20 5867 6934 5706 105 -525 199 A o

ATOM 436 C3* Cr A 20 35.364 -10.795 33. 638 1. 00 47. 77 A c

ANISOU 436 C3* cr A 20 5705 6812 5632 -6 -439 -25 A c

ATOM 437 03* Cr A 20 36.061 -9.791 34. 358 1. 00 45. 53 A o

ANISOU 437 03* Cr A 20 5493 6493 5313 -32 -515 32 A o

ATOM 438 P Gr A 21 36.867 -10.196 35. 679 1. 00 43. 42 A P

ANISOU 438 P Gr A 21 5227 6234 5034 -90 -488 106 A P

ATOM 439 OlP Gr A 21 37.482 -11.523 35. 452 1. 00 39. 48 A o

ANISOU 439 01P Gr A 21 4667 5766 4568 -109 -403 172 A o

ATOM 440 02P Gr A 21 37.712 -9.044 36. 066 1.00 42. 12 A o

ANISOU 440 02P Gr A 21 S137 6043 4823 -134 -577 169 A o

ATOM 441 05* Gr A 21 35.709 -10.351 36. 771 1. 00 48. 13 A o

ANISOU 441 05* Gr A 21 S821 6841 5624 -68 -453 5 A o

ATOM 442 C5* Gr A 21 34.938 -9.221 37. 154 1. 00 43. 30 A c

ANISOU 442 C5* Gr A 21 5267 6207 4979 -31 -517 -74 A c

ATOM 443 C4* Gr A 21 33.751 -9.636 38. 005 1. 00 44. 20 A c

ANISOU 443 C4* Gr A 21 5350 6353 5091 -6 -463 179 A c

ATOM 444 04* Gr A 21 32.832 -10.429 37. 213 1. 00 47. 86 A o

ANISOU 444 04* Gr A 21 5740 6863 5581 28 -401 257 A o

ATOM 445 CI* Gr A 21 32.149 -11.326 38. 069 1.00 44. 04 A c

ANISOU 445 CI* Gr A 21 5214 6420 5100 7 -317 317 A c

ATOM 446 N9 Gr A 21 32.397 -12.696 37. 635 1. 00 38. 96 A N

ANISOU 446 N9 Gr A 21 4521 5792 4488 -32 -222 ^■286 A N

ATOM 447 C8 Gr A 21 33.459 -13.167 36. 901 1. 00 41.56 A c

ANISOU 447 C8 Gr A 21 4848 6097 4843 -53 -208 183 A c

ATOM 448 N7 Gr A 21 33.405 -14.451 36. 676 1. 00 42. 86 A N

ANISOU 448 N7 Gr A 21 4981 6274 5029 -79 -106 ^•182 A N

ATOM 449 C5 Gr A 21 32.233 -14.857 37. 304 1. 00 41. ,56 A c

ANISOU 449 C5 Gr A 21 4795 6147 4848 -90 -50 ^•292 A c 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3).txt

ATOM 450 C4 Gr 21 31.605 -13. 788 37 900 1.00 42 18 A C

ANISOU 450 C4 Gr 21 4887 6242 4900 -58 -121 357 A C

ATOM 451 N3 Gr 21 30.448 -13.773 38 605 1.00 43 67 A N

ANISOU 451 N3 Gr 21 5053 6478 5061 -54 -97 470 A N

ATOM 452 C2 Gr 21 29.906 -14, 980 38 692 1.00 38 41 A C

ANISOU 452 C2 Gr 21 4353 5846 4395 -102 12 519 A C

ATOM 453 N2 Gr 21 28.754 -15.139 39 359 1.00 36 37 A N

ANISOU 453 N2 Gr 21 4064 5649 4104 -116 52 635 A N

ATOM 454 Nl Gr 21 30.456 -16.108 38.132 1 .00 39 24 A N

ANISOU 454 Nl Gr 21 4459 5927 4525 -143 93 461 A N

ATOM 455 C6 Gr 21 31.645 -16.140 37, 404 1 .00 39 15 A C

ANISOU 455 C6 Gr 21 4468 5865 4544 -132 69 344 A C

ATOM 456 06 Gr 21 32.058 -17.211 36.938 1 .00 43, 36 A 0

ANISOU 456 06 Gr 21 5006 6377 5094 -160 153 301 A 0

ATOM 457 C2* Gr 21 32.664 -11.066 39, 482 1.00 45 07 A C

ANISOU 457 C2* Gr 21 5394 6525 5207 -32 -332 271 A c

ATOM 458 02* Gr 21 31.858 -10.101 40, 127 1.00 51.89 A o

ANISOU 458 02* Gr 21 6292 7389 6034 7 -380 355 A o

ATOM 459 C3* Gr 21 34.063 -10.543 39, 185 1.00 43.21 A c

ANISOU 459 C3* Gr 21 5203 6246 4969 -61 -395 144 A c

ATOM 460 03* Gr 21 34.588. -9.804 40, 277 1.00 40.98 A o

ANISOU 460 03* Gr 21 4983 5940 4648 -96 -446 104 A o

ATOM 461 P Ar 22 36.034 -10.179 40, 849 1.00 55.63 A P

ANISOU 461 P Ar 22 6841 7801 6493 -168 -442 33 A P

ATOM 462 OlP Ar 22 36.752 -10.922 39, 789 1.00 63.65 A o

ANISOU 462 OlP Ar 22 7811 8831 7544 -168 -410 108 A o

ATOM 463 02P Ar 22 36.627 -8.954 41, 431 1.00 63.76 A o

ANISOU 463 02P Ar 22 7949 8805 7473 207 -529 70 A o

ATOM 464 05* Ar 22 35.714 -11.192 42, 044 1 00 50.60 A o

ANISOU 464 05* Ar 22 6175 7193 5856 -188 -358 19 A o

ATOM 465 C5* Ar 22 35.582 -12.581 41, 771 1 00 48.37 A c

ANISOU 465 C5* Ar 22 5839 6931 5609 -183 -259 25 A c

ATOM 466 C4* Ar 22 35.231 -13.359 43, 027 1 00 50.53 A c

ANISOU 466 C4* Ar 22 6111 7220 5867 -208 -187 7 A c

ATOM 467 04* Ar 22 35.191 -12.467 44, 169 1.00 49 87 A o

ANISOU 467 04* Ar 22 6070 7136 5743 -232 -245 -8 A o

ATOM 468 CI* ΑΓ 22 33.999 -12.655 4 906 1.00 49 18 A c

ANISOU 468 CI* Ar 22 5980 7062 5645 -229 -201 -120 A c

ATOM 469 N9 Ar 22 33.190 -11.447 44 764 1.00 51 37 A N

ANISOU 469 N9 Ar 22 6281 7331 5907 -191 -270 218 A N

ATOM 470 C8 Ar 22 33.432 -10.400 43 921 1.00 52 08 A c

ANISOU 470 C8 Ar 22 6402 7390 5995 -158 -354 209 A c

ATOM 471 N7 Ar 22 32.543 -9.439 43 998 1 00 49 93 A N

ANISOU 471 N7 Ar 22 6163 7109 5700 -110 -399 -307 A N

ATOM 472 C5 Ar 22 31.65S -9.886 44 961 1 00 49 49 A C

ANISOU 472 C5 Ar 22 6082 7091 5632 -115 -342 389 A c

ATOM 473 C4 Ar 22 32.038 -11.123 45 446 1 00 50 07 A c

ANISOU 473 C4 Ar 22 6119 7185 5719 -172 -262 336 A c

ATOM 474 N3 Ar 22 31.410 -11.849 46 384 1 00 45 28 A N

ANISOU 74 N3 Ar 22 5493 6612 5100 -201 -190 389 A N

ATOM 475 C2 Ar 22 30.321 -11.217 46 820 1 00 46 90 A C

ANISOU 475 C2 Ar 22 5700 6841 5278 -168 -205 -508 A c

ATOM 476 Nl ΑΓ 22 29.832 -10.027 46 450 1.00 49 95 A N

ANISOU 476 Nl Ar 22 6113 7218 5648 -100 -278 -571 A N

ATOM 477 C6 Ar 22 30.485 -9.321 45 504 1.00 50 31 A C

ANISOU 477 C6 Ar 22 6194 7217 5706 -70 -349 -511 A c

ATOM 478 N6 Ar 22 30.001 -8.132 45 128 1.00 52 94 A N

ANISOU 478 N6 Ar 22 6571 7528 6015 5 -419 -570 A N

ATOM 479 C2* Ar 22 33.327 -13.923 44 386 1.00 46 43 A C

ANISOU 479 C2* Ar 22 5585 6729 5327 -222 -96 -169 A c

ATOM 480 02* Ar 22 33.673 -15.031 45 194 1.00 48 43 A o

ANISOU 480 02* Ar 22 5845 6985 5571 -259 14 -115 A o

ATOM 481 C3* Ar 22 33.875 -14.050 42 968 1 00 49 01 A c 66888-CU2610B-PROV Appendix D

SAH_riboswi tch_structure (3) .txt

ANISOU 481 C3* ΑΓ A 22 5890 7043 5688 -196 -107 117 A C

ATOM 482 03* ΑΓ A 22 34.065 -15. .411 42. 614 1. 00 51. 53 A 0

ANISOU 482 03* ΑΓ A 22 6190 7361 6030 -207 -7 -82 A 0

ATOM 483 P Gr A 23 33.575 -15, .938 41. 187 1. 00 40. 55 A P

ANISOU 483 P Gr A 23 4762 5972 4671 -187 39 133 A P

ATOM 484 OlP Gr A 23 34.372 -17, .138 40. 846 1. 00 53. 85 A 0

ANISOU 484 OlP Gr A 23 6454 7634 6373 -195 122 -41 A 0

ATOM 485 02P Gr A 23 33.535 -14, .786 40. 259 1. 00 37. 01 A 0

ANISOU 485 02P Gr A 23 4305 5526 4233 -148 -60 153 A 0

ATOM 486 05* Gr A 23 32.070 -16, .381 41. 496 1. 00 38. 82 A 0

ANISOU 486 05* Gr A 23 4522 5790 4438 -206 108 280 A 0

ATOM 487 C5* Gr A 23 31.818 -17, ,317 42. 536 1. 00 44. 67 A C

ANISOU 487 C5* Gr A 23 5285 6530 5158 -253 199 291 A C

ATOM 488 C4* Gr A 23 30.499 -17, .013 43. 221 1.00 41. 06 A C

ANISOU 488 C4* Gr A 23 4807 6125 4669 -270 206 429 A C

ATOM 489 04* Gr A 23 30.576 -15. .718 43. 865 1.00 41. 27 A 0

ANISOU 489 04* Gr A 23 4846 6155 4680 -239 101 431 A 0

ATOM 490 CI* Gr A 23 29.319 -15. .072 43. 800 1. 00 42. 19 A c

ANISOU 490 CI* Gr A 23 4924 6328 4776 -211 75 569 A c

ATOM 491 C2* Gr A 23 28.360 -16. .008 43. 065 1. 00 38. 58 A c

ANISOU 491 C2* Gr A 23 4412 5926 4319 -236 166 664 A c

ATOM 492 02* Gr A 23 27.577 -16, .728 43. 997 1. 00 38. 02 A 0

ANISOU 492 02* Gr A 23 4337 5896 4214 -298 252 741 A 0

ATOM 493 C3* Gr A 23 29.304 -16, .920 42. 286 1. 00 39. 48 A c

ANISOU 493 C3* Gr A 23 4547 5987 4468 -257 217 561 A c

ATOM 494 03* Gr A 23 28.743 -18, .214 42. 107 1. 00 41. 63 A 0

ANISOU 494 03* Gr A 23 4812 6277 4729 -321 341 613 A 0

ATOM 495 N9 Gr A 23 29.495 -13. .774 43. 150 1. 00 41. 42 A N

ANISOU 495 N9 Gr A 23 4834 6219 4686 -142 -37 - 562 A N

ATOM 496 C8 Gr A 23 30.315 -13. .488 42. 087 1. 00 41. 95 A C

ANISOU 496 C8 Gr A 23 4910 6248 4781 -115 -85 - 482 A C

ATOM 497 N7 Gr A 23 30.270 -12. .238 41. 717 1. 00 45. 61 A N

ANISOU 497 N7 Gr A 23 5396 6699 5235 -58 -183 - 496 A N

ATOM 498 C5 Gr A 23 29.362 -11. .656 42. 592 1. 00 43. 93 A C

ANISOU 498 C5 Gr A 23 5188 6516 4986 -34 -199 • - 591 A C

ATOM 499 C4 Gr A 23 28.876 -12. ,588 43. 481 1. 00 44. 71 A C

ANISOU 499 C4 Gr A 23 5261 6653 5074 -88 -Ill 634 A C

ATOM 500 Nl Gr A 23 27.986 -10. ,150 43. 707 1. 00 44. 64 A N

ANISOU 500 Nl Gr A 23 5308 6644 5010 48 -265 742 A N

ATOM 501 C2 Gr A 23 27.560 -11. ,149 44. 548 1. 00 41. 34 A C

ANISOU 501 C2 Gr A 23 4850 6273 4585 -15 -176 781 A c

ATOM 502 N3 Gr A 23 27.979 -12.406 44.480 1. 00 40. 07 A N

ANISOU 502 N3 Gr A 23 4665 6110 4449 -89 -95 729 A N

ATOM 503 C6 Gr A 23 28.907 -10. ,318 42. 676 1. 00 42. 68 A C

ANISOU 503 C6 Gr A 23 5067 6351 4797 38 -284 646 A c

ATOM 504 06 Gr A 23 29.228 -9, .352 41.970 1. 00 45. 97 A 0

ANISOU 504 06 Gr A 23 5530 6726 5211 90 -364 618 A 0

ATOM 505 N2 Gr A 23 26.668 -10, .795 45. 484 1. 00 40. 87 A N

ANISOU 505 N2 Gr A 23 4785 6259 4485 2 -170 878 A N

ATOM 506 P Ar A 24 28.061 -18.625 40. 720 1. 00 35. 70 A P

ANISOU 506 P Ar A 24 4008 5574 3984 -329 382 692 A P

ATOM 507 OlP Ar A 24 28.099 -20, .101 40. 619 1. 00 42. 37 A 0

ANISOU 507 OlP Ar A 24 4891 6388 4820 -407 518 684 A 0

ATOM 508 02 P Ar A 24 28.655 -17, .796 39. 648 1. 00 37. 31 A 0

ANISOU 508 02 P Ar A 24 4194 5760 4222 -259 287 637 A 0

ATOM 509 05* Ar A 24 26.544 -18, .161 40. 922 1. 00 52. 38 A 0

ANISOU 509 05* Ar A 24 6047 7802 6052 -331 373 857 A 0

ATOM 510 C5* Ar A 24 25.766 -18 .729 41. 969 1. 00 44. 11 A c

ANISOU 510 CS* Ar A 24 5002 6799 4960 -402 451 937 A c

ATOM 511 C4* Ar A 24 24.511 -17 .911 42. 205 1. 00 40. 11 A c

ANISOU 511 C4* Ar A 24 4416 6412 4412 -369 406 -1076 A c

ATOM ^' 512 04* Ar A 24 24.866 -16 .638 42. 796 1. 00 41. 16 A 0

ANISOU 512 04* Ar A 24 4570 6516 4555 -283 292 -1038 A 0 66888-CU2610B-P OV Appendix D

SAH_ribosw tch_structure (3).txt

ATOM 513 CI* Ar A 24 24.006 -15, .623 42. .312 1. 00 43. 61 A C

ANISOU 513 CI* ΑΓ A 24 4813 6914 4843 -197 218 -1133 A C

ATOM 514 N9 Ar A 24 24.810 -14. .571 41.697 1. 00 45. 11 A N

ANISOU 514 N9 ΑΓ A 24 5040 7033 5068 -105 106 -1046 A N

ATOM 515 C8 Ar A 24 25.714 -14. 706 40. 680 1. 00 42. 02 A C

ANISOU 515 C8 Ar A 24 4671 6575 4719 -98 87 -950 A C

ATOM 516 N7 Ar A 24 26.290 -13. 580 40.331 1. 00 46.77 A N

ANISOU 516 N7 Ar A 24 5310 7124 5336 -20 -19 -890 A N

ATOM 517 C5 Ar A 24 25.725 -12. 640 41. 179 1. 00 45. 51 A C

ANISOU 517 C5 Ar A 24 5161 6988 5141 33 -72 -951 A C

ATOM 518 C4 Ar A 24 24.810 -13. 235 42. 026 1. 00 45. 93 A C

ANISOU 518 C4 Ar A 24 5171 7120 5160 -14 3 -1048 A c

ATOM 519 N3 Ar A 24 24.078 -12. ,630 42. 974 1. 00 44. 25 A N

ANISOU 519 N3 Ar A 24 4953 6955 4906 20 -17 -1128 A N

ATOM 520 C2 Ar A 24 24.340 -11.325 43. 013 1. 00 44. 68 A c

ANISOU 520 C2 Ar A 24 5062 6959 4954 112 -119 -1103 A c

ATOM 521 Nl Ar A 24 25.189 -10. 614 42. 264 1. 00 38. 17 A N

ANISOU 521 Nl Ar A 24 4296 6050 4157 161 -198 -1013 A N

ATOM 522 C6 Ar A 24 25.912 -11. 251 41.320 1. 00 44. 18 A C

ANISOU 522 C6 Ar A 24 5051 6777 4960 120 -178 -934 A C

ATOM 523 N6 Ar A 24 26.762 -10. 543 40. 569 1. 00 50. 05 A N

ANISOU 523 N6 Ar A 24 5849 7443 5724 159 -255 -847 A N

ATOM 524 C2* Ar A 24 23.023 -16. 273 41. 340 1. 00 45. 26 A C

ANISOU 524 C2" Ar A 24 4934 7238 5026 -230 282 -1240 A c

ATOM 525 02* Ar A 24 21.791 -16.522 41. 987 1. 00 44. 50 A 0

ANISOU 525 02* Ar A 24 4772 7268 4868 -273 337 -1376 A 0

ATOM 526 C3* Ar A 24 23.749 -17. 554 40.939 1. 00 44. 21 A c

ANISOU 526 C3* Ar A 24 4848 7029 4922 -325 376 -1163 A c

ATOM 527 03* Ar A 24 22.840 -18. 593 40. 610 1. 0043. 07 A 0

ANISOU 527 03* Ar A 24 4655 6975 4736 -421 486 -1267 A 0

ATOM 528 P Gr A 25 22.632 -18. 984 39.075 1. 00 39. 04 A P

ANISOU 528 P Gr A 25 4094 6512 4228 -434 510 -1295 A P

ATOM 529 01P Gr A 25 23.953 -18. 954 38. 411 1. 00 49. 71 A 0

ANISOU 529 OlP Gr A 25 5513 7731 5645 -395 474 -1150 A 0

ATOM 530 02P Gr A 25 21.807 -20. 212 39. 024 1. 00 43. 60 A 0

ANISOU 530 02P Gr A 25 4649 7166 4751 -570 645 -1395 A 0

ATOM 531 05* Gr A 25 21.746 -17. 773 38. 525 1. 00 40. 23 A 0

ANISOU 531 05* Gr A 25 4140 6795 4353 -324 406 -1387 A 0

ATOM 532 C5* Gr A 25 21.962 -17. 280 37. 211 1. 00 36.22 A c

ANISOU 532 C5* Gr A 25 3602 6292 3867 -251 340 -1360 A c

ATOM 533 C4* Gr A 25 22.498 -IS. 862 37. 257 1. 00 37. 30 A c

ANISOU 533 C4* Gr A 25 3773 6367 4034 -112 202 -1291 A c

ATOM 534 04* Gr A 25 23.716 -15. 823 38. 044 1. 00 42. 92 A 0

ANISOU 534 04* Gr A 25 4590 6925 4792 -124 188 -1162 A 0

ATOM 535 CI* Gr A 25 24.650 -14. 950 37. ,437 1. 00 37. 22 A c

ANISOU 535 CI* Gr A 25 3915 6114 4110 -43 88 -1059 A c

ATOM 536 N9 Gr A 25 25.782 -15. 735 36.957 1. 00 39. 17 A N

ANISOU 536 N9 Gr A 25 4213 6264 4405 -100 131 -944 A N

ATOM 537 C8 Gr A 25 25.916 -17. 103 36. ,990 1. 00 40. 26 A c

ANISOU 537 C8 Gr A 25 4364 6386 4548 -201 251 -935 A c

ATOM 538 N7 Gr A 25 27.040 -17. ,527 36. .484 1. 00 38. 74 A N

ANISOU 538 N7 Gr A 25 4221 6100 4397 -214 266 -820 A N

ATOM 539 C5 Gr A 25 27.694 -16.366 36. .086 1. 00 37. 16 A c

ANISOU 539 C5 Gr A 25 4037 5861 4221 -130 146 -750 A c

ATOM 540 C4 Gr A 25 26.932 -15. ,257 36. ,370 1. 00 37. 42 A c

ANISOU 540 C4 Gr A 25 4043 5951 4225 -61 64 -825 A c

ATOM 541 N3 Gr A 25 27.223 -13. ,953 36. .136 1. 00 41. 02 A N

ANISOU 541 N3 Gr A 25 4524 6378 4683 27 -53 -791 A N

ATOM 542 C2 Gr A 25 28.408 -13. .807 35, ,558 1. 00 40. ,64 A C

ANISOU 542 C2 Gr A 25 4524 6247 4671 28 -89 -673 A C

ATOM 543 N2 Gr A 25 28.852 -12. ,578 35, .256 1. 00 41.31 A N

ANISOU 543 N2 Gr A 25 4654 6289 4755 95 -199 -627 A N

ATOM 544 Nl Gr A 25 29.241 -14.853 35, .237 1. 00 39. ,01 A N 668B8-CU2610B-PROV Appendix 0

SAH_r boswitch_structure (3) . txt

ANISOU 544 Nl Gr A 25 4330 5996 4498 -35 -18 -593 A N

ATOM 545 C6 Gr A 25 28.956 -16. 198 35. 470 1. 00 39. 60 A C

ANISOU S45 C6 Gr A 25 4388 6087 4570 -110' 105 -623 A C

ATOM 546 06 Gr A 25 29.774 -17. 069 35. 143 1. 00 38. 55 A 0

ANISOU 546 06 Gr A 25 4283 5900 4462 -149 167 -542 A 0

ATOM 547 C2* Gr A 25 23.910 -14. 229 36.313 1. 00 41. 65 A c

ANISOU 547 C2* Gr A 25 4409 6769 4648 45 25 -1130 A c

ATOM 548 02* Gr A 25 23.307 -13. 048 36.802 1. 00 40. 29 A 0

ANISOU 548 02* Gr A 25 4231 6638 4441 150 -57 -1185 A 0

ATOM 549 C3* Gr A 25 22.887 -15. 282 35. 907 1. 00 41. 26 A c

ANISOU 549 C3* Gr A 25 4267 6850 4560 -34 127 -1243 A c

ATOM 550 03* Gr A 25 21.755 -14. 699 35. 276 1. 00 38.55 A 0

ANISOU 550 03* Gr A 25 3826 6656 4165 42 85 -1355 A 0

ATOM 551 P Cr A 26 21.526 -14. 914 33. 708 1. 0041. 79 A P

ANISOU 551 P Cr A 26 4172 7137 4568 47 85 -1377 A P

ATOM 552 OlP Cr A 26 20.163 -14. 443 33. 378 1. 00 54. 79 A 0

ANISOU 552 OlP Cr A 26 5700 8977 6140 118 57 -1511 A 0

ATOM 553 02P Cr A 26 21.927 -16.300 33. 381 1. 0045. 12 A 0

ANISOU 553 02P Cr A 26 4612 7521 5011 -95 200 -1352 A 0

ATOM 554 05* Cr A 26 22.593 -13. 920 33.049 1. 00 42. 78 A 0

ANISOU 554 05* Cr A 26 4377 7134 4743 147 -27 -1253 A 0

ATOM 555 C5* Cr A 26 22.512 -12. 523 33.303 1. 00 47. 13 A c

ANISOU 555 C5* Cr A 26 4962 7666 5279 285 -140 -1245 A c

ATOM 556 C4* Cr A 26 23.748 -11. 799 32. 799 1. 00 41. 11 A c

ANISOU 556 C4* Cr A 26 4302 6754 4564 330 -223 -1112 A c

ATOM 557 04* Cr A 26 24.919 -12. 270 33. 511 1. 00 43. 86 A 0

ANISOU 557 04* Cr A 26 4732 6970 4964 244 -190 -1004 A 0

ATOM 558 CI* Cr A 26 26.045 -12. 219 32. 653 1. 00 45. 32 A c

ANISOU 558 Cl* Cr A 26 4969 7060 5191 232 -220 -891 A c

ATOM 559 Nl Cr A 26 26.641 -13. 583 32. 548 1. 00 41. 72 A N

ANISOU 559 Nl Cr A 26 4507 6572 4772 117 -116 -844 A N

ATOM 560 C2 Cr A 26 27.938 -13. 734 32. 044 1. 00 39. 67 A c

ANISOU 560 C2 cr A 26 4303 6212 4556 91 -126 -718 A c

ATOM 561 02 Cr A 26 28.572 -12. 731 31. 693 1. 0040. 87 A 0

ANISOU 561 02 Cr A 26 4507 6307 4717 147 -221 -650 A 0

ATOM 562 N3 Cr A 26 28.465 -14. 979 31.954 1. 00 37,07 A N

ANISOU 562 N3 cr A 26 3977 5853 4255 5 -26 -675 A N

ATOM 563 C4 Cr A 26 27.752 -16. 037 32. 342 1. 00 39. 03 A c

ANISOU 563 C4 Cr A 26 4191 6155 4486 -64 81 -751 A c

ATOM 564 N4 Cr A 26 28.316 -17. 244 32. 233 1. 00 38.64 A N

ANISOU 564 N4 Cr A 26 4167 6056 4457 -140 182 -702 A N

ATOM 565 C5 Cr A 26 26.429 -IS . 904 32. 857 1. 00 37. ,54 A c

ANISOU 565 C5 cr A 26 . 3942 6072 4249 -57 93 -883 A C

ATOM 566 C6 Cr A 26 25.919 -14. 672 32.941 1. 00 39. 38 A c

ANISOU 566 C6 Cr A 26 4158 6347 4457 39 -9 -924. A c

ATOM 567 C2* Cr A 26 25.563 -11. 666 31. 315 1. 0049.31 A c

ANISOU 567 C2* Cr A 26 5434 7628 5674 311 -276 -927 A c

ATOM 568 02* Cr A 26 25.767 -10. 267 31. 264 1. 00 51. 81 A 0

ANISOU 568 02* Cr A 26 5824 7888 5974 419 -390 -893 A 0

ATOM 569 C3* Cr A 26 24.085 -12. 035 31. 336 1. 00 42. ,00 A c

ANISOU 569 C3* Cr A 26 4395 6868 4694 322 -229 -1074 A c

ATOM 570 03* Cr A 26 23.321 -11. 171 30. 505 1. 00 48. .46 A 0

ANISOU 570 03* Cr A 26 5171 7776 5466 441 -303 -1132 A 0

ATOM 571 P Cr A 27 22.762 -11. 705 29. 105 1. 0045. ,39 A P

ANISOU 571 P Cr A 27 4683 7508 5053 426 -275 -1186 A P

ATOM 572 OlP Cr A 27 22.103 -10. 570 28. ,421 1. ,0046. .02 A 0

ANISOU 572 OlP Cr A 27 4742 7664 5082 579 -373 -1225 A 0

ATOM 573 02P Cr A 27 22.009 -12. 953 29. ,362 1. 0044, .03 A 0

ANISOU 573 02P Cr A 27 4416 7454 4858 311 -158 -1282 A 0

ATOM 574 05* Cr A 27 24.091 -12. ,091 28. ,302 1. ,0048, .85 A 0

ANISOU 574 05* Cr A 27 5190 7815 5556 357 -268 -1061 A 0

ATOM 575 CS* Cr A 27 24.989 -11. .075 27. .871 1. .0044, .98 A c

ANISOU 575 C5* Cr A 27 4795 7207 5087 428 -366 -958 A c 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure (3) . txt

ATOM 576 C4* Cr A 27 26.290 -11 .677 27. ,373 1. 00 39.74 A C

ANISOU 576 C4* Cr A 27 4182 6433 4483 337 -335 -843 A C

ATOM 577 04* Cr A 27 26.969 -12, .345 28. ,466 1. 00 42. 26 A 0

ANISOU 577 04* Cr A 27 4542 6675 4841 253 -272 -792 A 0

ATOM 578 CI* Cr A 27 27.628 -13. .500 27. 978 1.00 41. 44 A C

ANISOU 578 CI* Cr A 27 4431 6541 4775 155 -186 -743 A C

ATOM 579 Nl Cr A 27 27.015 -14. ,708 28. 600 1. 00 38. 88 A N

ANISOU 579 Nl Cr A 27 4060 6272 4441 69 -67 -816 A N

ATOM 580 C2 Cr A 27 27.747 -15, .900 28. 650 1. 00 37.34 A C

ANISOU 580 C2 Cr A 27 3893 6014 4280 -25 34 -758 A C

ATOM 581 02 Cr A 27 28.891 -15, .925 28. 178 1. 00 36. 04 A 0

ANISOU 581 02 Cr A 27 3778 5763 4154 -28 19 -648 A 0

ATOM 582 N3 Cr A 27 27.180 -16, .993 29. 217 1. 00 40. 92 A N

ANISOU 582 N3 Cr A 27 4326 6504 4716 -108 147 -825 A N

ATOM 583 C4 Cr A 27 25.945 -16, ,924 29. 714 1. 00 33. 86 A C

ANISOU 583 C4 Cr A 27 3372 5720 3774 -109 161 -947 A c

ATOM 584 N4 Cr A 27 25.431 -18. .030 30. 262 1. 00 37. 08 A N

ANISOU 584 N4 Cr A 27 3770 6162 4158 -209 279 1011 A N

ATOM 585 C5 Cr A 27 25.183 -15. .720 29. 672 1. 00 32. 17 A C

ANISOU 585 C5 Cr A 27 3110 5588 3525 -7 57 1009 A C

ATOM 586 C6 Cr A 27 25.751 -14. .648 29. 111 1. 00 35. 72 A c

ANISOU 586 C6 Cr A 27 3595 5985 3992 85 -53 -938 A c

ATOM 587 C2* Cr A 27 27.484 -13. ,471 26.459 1. 00 42. 88 A c

ANISOU 587 C2* Cr A 27 4574 6771 4948 171 -204 -755 A c

ATOM 588 02* Cr A 27 28.550 -12. ,741 25. 885 1. 00 37.83 A 0

ANISOU 588 02* Cr A 27 4004 6037 4332 203 -282 -645 A 0

ATOM 589 C3* Cr A 27 26.144 -12. ,762 26. 316 1. 00 42. 07 A c

ANISOU 589 C3* Cr A 27 4407 6794 4785 260 -256 -870 A c

ATOM 590 03* Cr A 27 25.978 -12. ,196 25. 023 1. 00 43. 71 A 0

ANISOU 590 03* Cr A 27 4595 7042 4970 323 -319 -872 A 0

ATOM 591 P Cr A 28 24.908 -12.834 24. 018 1. 00 49. 84 A P

ANISOU 591 P Cr A 28 5253 7983 5701 300 -270 -980 A P

ATOM 592 OlP Cr A 28 24.887 -12. ,004 22. 793 1. 00 54. 25 A 0

ANISOU 592 01 P Cr A 28 5813 8565 6235 387 -359 -960 A 0

ATOM 593 02 P Cr A 28 23.657 -13. 071 24. 772 1. 00 48. 43 A 0

ANISOU 593 02P Cr A 28 4990 7940 547.1 303 -230 1105 A 0

ATOM 594 05* Cr A 28 25.548 -14. ,258 23. 666 1. 00 49. 97 A 0

ANISOU 594 05* Cr A 28 5270 7958 5760 154 -151 -947 A 0

ATOM 595 C5* Cr A 28 26.790 -14. ,333 22. 977 1. 00 34. 38 A c

ANISOU 595 C5* Cr A 28 3361 5867 3834 129 -160 -831 A c

ATOM 596 C4* Cr A 28 27.390 -15. ,723 23. 086 1. 00 32. 03 A c

ANISOU 596 C4* Cr A 28 3081 5515 3574 6 -33 -800 A c

ATOM 597 04* Cr A 28 27.573 -16.064 24. 484 1. 00 35. 26 A 0

ANISOU 597 04* Cr A 28 3528 5868 4001 -22 11 -785 A 0

ATOM 598 CI* Cr A 28 27.363 -17. ,452 24. 665 1. 00 34. 62 A c

ANISOU 598 CI* Cr A 28 3437 5800 3918 -131 149 -827 A c

ATOM 599 Nl Cr A 28 26.215 -17.657 25. 596 1. 00 40. 74 A N

ANISOU 599 Nl Cr A 28 4165 6667 4648 -155 188 -941 A N

ATOM 600 C2 Cr A 28 26.141 -18. ,838 26. 340 1. 00 38. 93 A c

ANISOU 600 C2 Cr A 28 3963 6414 4416 -256 314 -964 A c

ATOM 601 02 Cr A 28 27.033 -19. ,684 26. 208 1. 00 41.99 A 0

ANISOU 601 02 Cr A 28 4417 6699 4838 -310 389 -887 A 0

ATOM 602 N3 Cr A 28 25.097 -19, .022 27. 185 1. 00 39. 11 A N

ANISOU 602 N3 Cr A 28 3942 6526 4392 -289 351 - 1070 A N

ATOM 603 C4 cr A 28 24.158 -18, .083 27.296 1. 00 41. 85 A c

ANISOU 603 C4 Cr A 28 4213 6992 4698 -214 269 - 1151 A c

ATOM 604 N4 Cr A 28 23.147 -18, .308 28. 142 1. 00 47. 40 A N

ANISOU 604 N4 Cr A 28 4866 7793 5350 -250 312 - 1257 A N

ATOM 605 C5 Cr A 28 24.213 -16, .871 26. ,546 1. 00 39. 73 A C

ANISOU 605 C5 Cr A 28 3921 6745 4431 -93 141 - 1125 A c

ATOM 606 C6 Cr A 28 25.249 -16, .702 25. ,717 1. 00 40. 53 A c

ANISOU 606 C6 Cr A 28 4074 6748 4577 -74 105 - 1020 A c

ATOM 607 C2* Cr A 28 27.128 -18, .045 23. ,279 1. 00 35. 19 A c 66888-CU2610B-PROV Appendix 0

SAH. .riboswi tch_structure (3).txt

ANISOU 607 C2* Cr A 28 3467 5931 3972 -183 197 -865 A C

ATOM 608 02* Cr A 28 28.356 -18. .458 22. 716 1. 00 37. ,11 A o

ANISOU 608 02* Cr A 28 3773 6064 4263 -206 225 -756 A o

ATOM 609 C3* Cr A 28 26.531 -16. .855 22. 541 1. 00 35. 01 A C

ANISOU 609 C3* Cr A 28 3387 6000 3917 -86 77 -904 A C

ATOM 610 03* Cr A 28 26.699 -16.987 21. 136 1. 00 38. 06 A o

ANISOU 610 03* Cr A 28 3752 6411 4298 -102 75 -894 A o

ATOM 611 P Ar A 29 25.491 -17. ,538 20. 242 1. 00 43. 04 A P

ANISOU 611 P Ar A 29 4281 7211 4862 -160 129 -1024 A P

ATOM 612 OlP Ar A 29 25.570 -16. 875 18. 922 1. 00 43. 13 A o

ANISOU 612 OlP Ar A 29 4267 7261 4859 -102 48 -1004 A o

ATOM 613 02P Ar A 29 24.253 -17. ,433 21. 046 1. 00 49. 54 A o

ANISOU 613 02 P Ar A 29 5031 8162 5629 -150 134 -1140 A o

ATOM 614 05* Ar A 29 25.832 -19. 091 20. 061 1.00 45. 69 A o

ANISOU 614 05* Ar A 29 4650 7498 5210 -307 286 -1028 A o

ATOM 615 C5* Ar A 29 26.981 -19. ,492 19. 324 1. 00 41. 41 A c

ANISOU 615 C5* Ar A 29 4175 6843 4717 -332 316 -928 A c

ATOM 616 C4* Ar A 29 26.635 -20. ,579 18. 320 1. 00 44. 45 A c

ANISOU 616 C4* Ar A 29 4539 7284 5068 -447 428 -993 A c

ATOM 617 04* Ar A 29 26.185 -21. ,770 19. 017 1. 00 47. 93 A o

ANISOU 617 04* Ar A 29 5003 7725 5483 -562 568 -1062 A o

ATOM 618 CI* Ar A 29 25.034 -22. ,270 18. 372 1. 00 50. 44 A c

ANISOU 618 CI* Ar A 29 5243 8199 5723 -656 628 -1196 A c

ATOM 619 N9 Ar A 29 24.225 -23. 002 19. 341 1. 00 53. 86 A N

ANISOU 619 N9 Ar A 29 5673 8680 6110 -750 725 -1290 A N

ATOM 620 C8 Ar A 29 23.280 -22. 483 20. 180 1. 00 50. 39 A c

ANISOU 620 C8 Ar A 29 5160 8355 5631 -720 679 -1369 A c

ATOM 621 N7 Ar A 29 22.704 -23. 379 20. 947 1. 00 55. 00 A N

ANISOU 621 N7 Ar A 29 5760 8963 6172 -835 794 -1447 A N

ATOM 622 C5 Ar A 29 23.314 -24. ,567 20. 585 1.00 55. 36 A C

ANISOU 622 C5 Ar A 29 5912 8893 6231 -945 927 -1416 A C

ATOM 623 C4 Ar A 29 24.255 -24. ,355 19. 595 1. 00 54. 26 A C

ANISOU 623 C4 Ar A 29 5805 8670 6143 -889 887 -1320 A C

ATOM 624 N3 Ar A 29 25.031 -25. ,279 19. Oil 1. 00 53. 78 A N

ANISOU 624 N3 Ar A 29 5842 8490 6103 -954 988 -1267 A N

ATOM 625 C2 Ar A 29 24.787 -26. ,489 19. 512 1.00 54. 84 A C

ANISOU 625 C2- Ar A 29 6056 8579 6199 -1083 1143 -1318 A C

ATOM 626 Nl Ar A 29 23.915 -26. ,846 20. 462 1. 00 61. 78 A N

ANISOU 626 Nl Ar A 29 6926 9521 7025 -1160 1200 -1410 A N

ATOM 627 C6 Ar A 29 23.148 -25. .894 21. 031 1. 00 60. 39 A C

ANISOU 627 C6 Ar A 29 6637 9478 6831 -1095 1093 -1463 A C

ATOM 628 N6 Ar A 29 22.275 -26.246 21. 982 1. 00 64.06 A N

ANISOU 628 N6 Ar A 29 7086 10016 7238 -1175 1152 -1558 A N

ATOM 629 C2* Ar A 29 24.337 -21. ,040 17. 809 1. 00 48. 56 A C

ANISOU 629 C2* Ar A 29 4894 8106 5449 -556 487 -1237 A C

ATOM 630 02* Ar A 29 23.473 -21. .408 16. 752 1. 00 48. 68 A o

ANISOU 630 02* Ar A 29 4825 8281 5391 -633 524 -1341 A o

ATOM 631 C3* Ar A 29 25.529 -20. ,217 17. 331 1. 00 45. 98 A C

ANISOU 631 C3* Ar A 29 4623 7656 5191 -448 386 -1099 A C

ATOM 632 03* Ar A 29 25.908 -20.587 16. 010 1. 00 49. 55 A 0

ANISOU 632 03* Ar A 29 5080 8105 5642 -494 414 -1080 A o

ATOM 633 P Gr A 30 26.681 -19. ,550 15. 068 1. 00 40. 04 A P

ANISOU 633 P Gr A 30 3886 6858 4469 -392 289 -982 A P

ATOM 634 OlP Gr A 30 25.780 -18.400 14. 831 1. 00 40. 63 A o

ANISOU 634 OlP Gr A 30 3878 7068 4493 -292 165 -1036 A o

ATOM 635 02 P Gr A 30 27.223 -20.307 13. 919 1. 00 41. 02 A 0

ANISOU 635 02 P Gr A 30 4037 6950 4600 -472 363 -959 A 0

ATOM 636 05* Gr A 30 27.906 -19, .072 15. 980 1. 00 39. ,28 A 0

ANISOU 636 05* Gr A 30 3884 6592 4449 -319 241 -848 A 0

ATOM 637 CS* Gr A 30 28.818 -18. .076 15. 522 1. 00 34. 27 A C

ANISOU 637 C5* Gr A 30 3287 5887 3849 -234 129 -741 A C

ATOM 638 C4* Gr A 30 30.021 -18. .711 14. 849 1. 00 29. 65 A c

ANISOU 638 C4* Gr A 30 2759 5199 3306 -283 188 -650 A c 66888-CU26108-PROV Appendix 0

SAH_riboswitch_structure (3).txt

ATOM 639 04* Gr A 30 29.653 -19. 203 13. 533 1. 00 35. 66 A 0

ANISOU 639 04* Gr A 30 3481 6036 4033 -345 234 705 A 0

ATOM 640 Cl* Gr A 30 30.605 -18. 733 12. 603 1. 00 29. 61 A C

ANISOU 640 Cl* Gr A 30 2743 5216 3290 -315 176 613 A C

ATOM 641 N9 Gr A 30 30.017 -18. 692 11. 268 1. 00 28. 19 A N

ANISOU 641 N9 Gr A 30 2507 5141 3062 -341 164 673 A N

ATOM 642 C8 Gr A 30 29.446 -17. 619 10. 627 1. 00 25. 57 A C

ANISOU 642 C8 Gr A 30 2128 4900 2687 -269 44 697 A C

ATOM 643 N7 Gr A 30 29.013 -17. 906 9.430 1.00 24. 92 A N

ANISOU 643 N7 Gr A 30 1997 4911 2561 -317 66 750 A N

ATOM 644 C5 Gr A 30 29.315 -19. 252 9. 268 1. 00 26. 21 A C

ANISOU 644 C5 Gr A 30 2182 5036 2740 . -435 212 - 766 A C

ATOM 645 C4 Gr A 30 29.935 -19.747 10. 393 1. 00 26.96 A C

ANISOU 6 5 C4 Gr A 30 2341 5014 2888 -443 275 - 717 A C

ATOM 646 N3 Gr A 30 30.383 -21. 000 10. 632 1. 00 27. 83 A N

ANISOU 646 N3 Gr A 30 2506 5047 3021 -528 417 710 A N

ATOM 647 C2 Gr A 30 30.163 -21. 804 9. 603 1. 00 27. 29 A C

ANISOU 647 C2 Gr A 30 2427 5022 2920 -620 506 764 A C

ATOM 648 N2 Gr A 30 30.548 -23.085 9. 679 1. 00 33. 97 A N

ANISOU 648 N2 Gr A 30 3342 5790 3777 -706 658 765 A N

ATOM 649 Nl Gr A 30 29.552 -21.408 8. 436 1. 00 24. 65 A N

ANISOU 649 Nl Gr A 30 2023 4809 2533 -633 454 819 A N

ATOM 650 C6 Gr A 30 29.085 -20. 122 8. 175 1. 00 27. 01 A C

ANISOU 650 C6 Gr A 30 2260 5196 2805 -538 303 822 A C

ATOM 651 06 Gr A 30 28.548 -19. 870 7. 086 1.00 27. 32 A 0

ANISOU 651 06 Gr A 30 2240 5350 2791 -550 266 870 A 0

ATOM 652 C2* Gr A 30 31.019 -17. 381 13. 158 1. 00 25. 49 A C

ANISOU 652 C2* Gr A 30 2251 4648 2787 -208 37 538 A . C

ATOM 653 02* Gr A 30 32.214 -16.944 12. 542 1.00 35. 56 A 0

ANISOU 653 02* Gr A 30 3576 5845 4092 -191 -13 427 A 0

ATOM 654 C3* Gr A 30 31.207 -17. 781 14. 616 1. 00 31. 04 A C

ANISOU 654 C3* Gr A 30 2987 5285 3521 -213 87 523 A C

ATOM 655 03* Gr A 30 32.395 -18.533 14. 785 1.00 33. 21 A 0

ANISOU 655 03* Gr A 30 3322 5455 3843 -251 163 432 A 0

ATOM 656 P Gr A 31 33.756 -17.840 15. 255 1. 00 34. 76 A P

ANISOU 656 P Gr A 31 3576 5551 4082 -198 90 293 A P

ATOM 657 OlP Gr A 31 34.736 -17. 955 14. 152 1. 00 36. 64 A 0

ANISOU 657 OlP Gr A 31 3830 5759 4333 -217 96 219 A 0

ATOM 658 02P Gr A 31 33.427 -16. ,516 15. 829 1. ,00 37. 57 A o

ANISOU 658 02P Gr A 31 3934 5917 4421 -125 -39 294 A 0

ATOM 659 05* Gr A 31 34.203 -18. ,799 16.452 1. ,00 35. 39 A 0

ANISOU 659 05* Gr A 31 3693 5563 4190 -222 192 261 A 0

ATOM 660 C5* Gr A 31 35.568 -19. 130 16.648 1. ,00 36. 23 A C

ANISOU 660 C5* Gr A 31 3845 5591 4332 -216 222 142 A c

ATOM 661 C4* Gr A 31 35.660 -20. ,465 17. 360 1. ,00 37. 97 A C

ANISOU 661 C4* Gr A 31 4099 5765 4562 -250 364 ^■145 A C

ATOM 662 04* Gr A 31 34.771 -20.437 18. 506 1. ,00 40. ,97 A 0

ANISOU 662 04* Gr A 31 4475 6163 4930 -251 367 ^•213 A 0

ATOM 663 Cl* Gr A 31 33.868 -21. ,520 18. 437 1. ,00 38. .87 A C

ANISOU 663 Cl* Gr A 31 4211 5919 4639 -320 490 ^■314 A C

ATOM 664 N9 Gr A 31 32.584 -21, .110 18. 999 1, ,00 41. .61 A N

ANISOU 664 N9 Gr A 31 4512 6342 4953 -328 454 ^•423 A N

ATOM 665 C8 Gr A 31 31.813 -20. .035 18. 631 1 ,00 37. .28 A C

ANISOU 665 C8 Gr A 31 3901 5882 4381 -292 342 -481 A C

ATOM 666 N7 Gr A 31 30.711 -19. ,929 19.321 1.00 38. ,81 A N

ANISOU 666 N7 Gr A 31 4059 6145 4543 -299 340 ^•578 A N

ATOM 667 C5 Gr A 31 30.755 -21, .002 20.202 1 .00 41. .32 A C

ANISOU 667 C5 Gr A 31 4423 6412 4865 -356 459 ·- ^•584 A C

ATOM 668 C4 Gr A 31 31.903 -21, .738 20. .015 1 .00 40, .57 A C

ANISOU 668 C4 Gr A 31 4395 6215 4803 -368 531 ^■487 A c

ATOM 669 N3 Gr A 31 32.312 -22, .849 20, ,670 1 .00 42, .63 A N

ANISOU 669 N3 Gr A 31 4728 6397 S073 -404 653 -456 A N

ATOM 670 C2 Gr A 31 31.443 -23 .219 21, ,600 1.00 42 .58 A C P T/US2011/041098

66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure (3) . txt

ANISOU 670 C2 Gr A 31 4725 6416 5038 -446 704 535 A C

ATOM 671 N2 Gr A 31 31.695 -24.304 22.345 1. 00 45. 54 A N

ANISOU 671 N2 Gr A 31 5182 6712 5410 -484 827 515 A N

ATOM 672 Nl Gr A 31 30.270 -22.552 21.864 1. 00 40. 22 A N

ANISOU 672 Nl Gr A 31 4353 6224 4706 -449 640 - 640 A N

ATOM 673 C6 Gr A 31 29.836 -21.408 21.198 1. 00 38. 62 A C

ANISOU 673 C6 Gr A 31 4072 6109 4493 -397 515 - 672 A C

ATOM 674 06 Gr A 31 28.760 -20.881 21.512 1. 00 41. 49 A 0

ANISOU 674 06 Gr A 31 4372 6574 4819 -387 468 - 766 A 0

ATOM 675 C2* Gr A 31 33.790 -21.907 16.967 1. 00 38. 80 A c

ANISOU 675 C2* Gr A 31 4186 5940 4616 -364 530 - 345 A c

ATOM 676 02* Gr A 31 33.415 -23.265 16.854 1. 00 41. 58 A 0

ANISOU 676 02* Gr A 31 4577 6275 4948 -444 686 - 405 A 0

ATOM 677 C3* Gr A 31 35.228 -21.667 16.524 1. 00 35.04 A c

ANISOU 677 C3* Gr A 31 3736 5403 4176 -318 496 - 213 A c

ATOM 678 03* Gr A 31 36.042 -22.794 16.818 1. 00 44. 41 A 0

ANISOU 678 03* Gr A 31 4986 6510 5379 -324 618 - 150 A 0

ATOM 679 P cr A 32 37.334 -23.109 15.929 1. 00 45. 60 A P

ANISOU 679 P Cr A 32 5159 6620 5549 -302 648 -48 A P

ATOM 680 01P Cr A 32 38.262 -23.913 16.755 1. 00 58. 49 A 0

ANISOU 680 01 Cr A 32 6850 8177 7195 -262 734 42 A 0

ATOM 681 02P Cr A 32 37.794 -21.839 15.323 1. 00 49. 26 A 0

ANISOU 681 02P Cr A 32 5S73 7123 6019 -269 504 2 A 0

ATOM 682 05* Cr A 32 36.748 -24.027 14.758 1. 00 39. 07 A 0

A ISOU 682 05* Cr A 32 4343 5805 4695 -378 759 - 134 A 0

ATOM 683 C5* Cr A 32 36.192 -25.301 15.053 1. 00 40. 76 A c

ANISOU 683 C5* Cr A 32 4620 5980 4887 -438 912 - 202 A c

ATOM 684 C4* Cr A 32 35.517 -25.873 13.820 1. 00 36. 75 A c

ANISOU 684 C4* Cr A 32 4110 5510 4344 -527 987 - 298 A c

ATOM 685 04* Cr A 32 34.231 -25.232 13.635 1. 00 43. 86 A 0

ANISOU 685 04* Cr A 32 4932 6521 5212 -574 914 - 412 A 0

ATOM 686 CI* Cr A 32 34.035 -24.931 12.266 1. 00 38. 43 A c

ANISOU 686 CI* Cr A 32 4195 5900 4505 -605 879 447 A c

ATOM 687 Nl Cr A 32 34.035 -23.449 12.109 1. 0033. 41 A N

ANISOU 687 Nl Cr A 32 3484 5329 3882 -534 701 417 A N

ATOM 688 C2 Cr A 32 33.645 -22.881 10.893 1. 00 28. 67 A c

ANISOU 688 C2 Cr A 32 2826 4814 3255 -550 634 457 A c

ATOM 689 02 Cr A 32 33.308 -23.621 9.962 1. 00 36. 32 A 0

ANISOU 689 02 cr A 32 3795 5813 4191 -629 721 519 A 0

ATOM 690 N3 Cr A 32 33.648 -21.531 10.769 1.00 27. 22 A N

ANISOU 690 N3 Cr A 32 2595 4674 3074 -478 477 426 A N

ATOM 691 C4 Cr A 32 34.018 -20.766 11.797 1.00 25. 62 A c

ANISOU 691 C4 Cr A 32 2404 4431 2899 -405 392 363 A c

ATOM 692 N4 Cr A 32 34.006 -19.441 11.628 1. 00 28.90 A N

ANISOU 692 N4 cr A 32 2794 4877 3309 -341 246 336 A N

ATOM 693 C5 cr A 32 34.417 -21.327 13.044 1. 00 29. 61 A C

ANISOU 693 C5 Cr A 32 2957 4860 3433 -395 457 325 A C

ATOM 694 C6 Cr A 32 34.410 -22.659 13.155 1. 00 34. 92 A c

ANISOU 694 C6 Cr A 32 3674 5491 4102 -456 609 351 A c

ATOM 695 C2* Cr A 32 35.145 -25.637 11.496 1. 00 38. 50 A c

ANISOU 695 C2* Cr A 32 4266 5830 4532 -603 963 370 A c

ATOM 696 02* Cr A 32 34.735 -26.945 11.147 1. 00 43. 15 A 0

ANISOU 696 02* Cr A 32 4922 6389 5084 -697 1129 ■444 A 0

ATOM 697 C3* Cr A 32 36.273 -25.635 12.522 1. 00 42. 95 A c

ANISOU 697 C3* Cr A 32 4876 6303 5140 -512 958 ^■245 A c

ATOM 698 03* Cr A 32 37.200 -26.689 12.289 1. .00 53. 25 A 0

ANISOU 698 03* Cr A 32 6262 7517 6452 -500 1086 ^■182 A 0

ATOM 699 P Ur A 33 38.618 -26.370 11.618 1.00 42. ,35 A P

ANISOU 699 P Ur A 33 4871 6120 5102 -427 1044 -56 A P

ATOM 700 01P Ur A 33 39.477 -27.563 11.777 1. .00 51. ,15 A o

ANISOU 700 01P Ur A 33 6078 7139 6217 -390 1190 8 A o

ATOM 701 02 P Ur A 33 39.075 -25.055 12.119. 1. .00 45. ,01 A o

ANISOU 701 02 P Ur A 33 5141 6496 5464 -362 880 17 A o 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) .txt

ATOM 702 05* ur A 33 38.248 -26. 207 10. 072 1. 00 38 .60 A o

ANISOU 702 05* Ur A 33 4357 5704 4604 -494 1031 119 A o

ATOM 703 C5* Ur A 33 37.588 -27.265 9. 391 1. 00 46 .38 A C

ANISOU 703 CS* Ur A 33 5392 6679 5552 -587 1168 215 A C

ATOM 704 C4* Ur A 33 37.051 -26. 777 8. 060 1. 00 45 .17 A C

ANISOU 704 C4* Ur A 33 5173 6617 5372 -650 1112 281 A C

ATOM 705 04* Ur A 33 35.972 -25. 833 8.277 1. 00 43 .95 A o

ANISOU 705 04* Ur A 33 4936 6563 S201 -667 992 355 A o

ATOM 706 Cl* Ur A 33 35.997 -24.848 7. 258 1. 00 36, .39 A C

ANISOU 706 Cl* Ur A 33 3908 5681 4237 -657 871 346 A c

ATOM 707 Nl Ur A 33 36.191 -23. 505 7. 880 1. 00 31. .45 A N

ANISOU 707 Nl Ur A 33 3235 5077 3637 -571 707 286 A N

ATOM 708 C2 Ur A 33 35.821 -22. 379 7. 174 1. 00 26, .68 A c

ANISOU 708 C2 Ur A 33 2570 4555 3014 -557 573 301 A c

ATOM 709 02 Ur A 33 35.341 -22. 421 6. 055 1. 00 29. .39 A o

ANISOU 709 02 Ur A 33 2882 4965 3320 -608 577 360 A o

ATOM 710 N3 Ur A 33 36.035 -21.191 7. 827 1. 00 21.01 A N

ANISOU 710 N3 Ur A 33 1834 3835 2313 -479 436 244 A N

ATOM 711 C4 Ur A 33 36.571 -21. 021 9. 090 1. 00 23. .26 A C

ANISOU 711 C4 Ur A 33 2148 4058 2633 -426 417 177 A C

ATOM 712 04 Ur A 33 36.703 -19. 890 9. 546 1. 00 27, .57 A o

ANISOU 712 04 Ur A 33 2685 4608 3185 -369 292 136 A o

ATOM 713 C5 Ur A 33 36.933 -22. 241 9. 764 1. 00 26, .68 A C

ANISOU 713 C5 Ur A 33 2631 4420 3085 -442 557 163 A c

ATOM 714 C6 ur A 33 36.733 -23. 410 9. 146 1. 00 30.87 A c

ANISOU 714 C6 Ur A 33 3191 4940 3599 -508 694 215 A c

ATOM 715 C2* Ur A 33 37.113 -25. 239 6. 294 1. 00 38. .09 A c

ANISOU 715 C2* ur A 33 4158 5848 4466 -653 923 273 A c

ATOM 716 02* Ur A 33 36.596 -26. 056 5- 262 1. 00 41, .18 A 0

ANISOU 716 02* Ur A 33 4567 6265 4815 -750 1028 359 A o

ATOM 717 C3* Ur A 33 38.051 -26. 001 7. 220 1. 00 42. .61 A c

ANISOU 717 C3* Ur A 33 4806 6311 5072 -597 1016 189 A c

ATOM 718 03* Ur A 33 38.894 -26.890 6. 504 1. 00 46.09 A o

ANISOU 718 03* Ur A 33 5306 6693 5512 -600 1133 147 A o

ATOM 719 P Cr A 34 40.424 -26. 495 6. 259 1. 00 42, .37 A P

ANISOU 719 P Cr A 34 4822 6202 5074 -511 1085 -7 A P

ATOM 720 OlP Cr A 34 41.135 -27. 704 5. 787 1. 00 50, .29 A o

ANISOU 720 OlP Cr A 34 5905 7134 6070 -503 1243 20 A o

ATOM 721 02P Cr A 34 40.907 -25. 770 7. 454 1. 00 39, .21 A o

ANISOU 721 02 P Cr A 34 4397 5797 4704 -430 987 75 A 0

ATOM 722 05* Cr A 34 40.325 -25. 448 5. 057 1. 00 40, .27 A o

ANISOU 722 05* Cr A 34 4480 6024 4796 -544 959 -19 A 0

ATOM 723 C5* Cr A 34 39.729 -25. 842 3. 831 1. 00 40 .85 A c

ANISOU 723 C5* Cr A 34 4554 6134 4834 -631 1013 105 A c

ATOM 724 C4* Cr A 34 39.300 -24. 625 3. 036 1. 00 33 .63 A c

ANISOU 724 C4* Cr A 34 3561 5315 3902 -652 862 126 A c

ATOM 725 04* Cr A 34 38.307 -23. 881 3. 785 1. 00 39, .17 A o

ANISOU 725 04* Cr A 34 4222 6065 4597 -643 764 178 A o

ATOM 726 Cl* Cr A 34 38.440 -22. 502 3. 495 1. 00 34, .48 A c

ANISOU 726 Cl* Cr A 34 3578 5522 4002 -603 599 136 A c

ATOM 727 C2* Cr A 34 39.548 -22. 382 2. 456 1. 0033, .78 A c

ANISOU 727 C2* Cr A 34 3494 5424 3917 -605 592 -58 A c

ATOM 728 02* Cr A 34 39.010 -22. 449 1. 152 1. 00 36 .37 A o

ANISOU 728 02* Cr A 34 3800 5814 4204 -672 600 124 A o

ATOM 729 C3* Cr A 34 40.395 -23. 605 2. 775 1. 00 38 .71 A c

ANISOU 729 C3* cr A 34 4174 5969 4567 -593 742 -13 A c

ATOM 730 03* Cr A 34 41.184 -23. 993 1. 659 1. 00 42 .41 A o

ANISOU 730 03* Cr A 34. 4653 6434 5027 -615 798 21 A o

ATOM 731 Nl Cr A 34 38.739 -21. 760 4. 753 1. 00 32 .60 A N

ANISOU 731 Nl Cr A 34 3340 5252 3793 -528 510 -72 A N

ATOM 732 C2 Cr A 34 38.570 -20.373 4. 785 1. 00 25 .67 A c

ANISOU 732 C2 Cr A 34 2433 4413 2906 -490 350 -52 A c

ATOM 733 N3 Cr A 34 38.844 -19. 704 5. 931 1. 00 23 .26 A N 66888-CU2610B-PROV Appendix D

SAH_n^'boswitch_structure (3) .txt

ANISOU 733 N3 Cr A 34 2138 4076 2622 -432 276 2 A N

ATOM 734 C4 Cr A 34 39.267 -20. 368 7. 007 1. 00 24. ,00 A C

ANISOU 734 C4 Cr A 34 2258 4114 2748 -410 350 36 A C

ATOM 735 C5 Cr A 34 39.446 -21. 783 6. 994 1. 00 24. 27 A C

ANISOU 735 C5 Cr A 34 2322 4108 2791 -438 510 21 A C

ATOM 736 C6 Cr A 34 39.173 -22. 432 5. 857 1. 00 28. 14 A C

ANISOU 736 C6 Cr A 34 2814 4619 3259 -497 588 -35 A C

ATOM 737 02 Cr A 34 38.177 -19. 792 3. 767 1. 00 27. 08 A 0

ANISOU 737 02 Cr A 34 2586 4652 3052 -510 284 -82 A 0

ATOM 738 N4 Cr A 34 39.524 -19. 665 8. 114 1. 00 26.53 A N

ANISOU 738 N4 Cr A 34 2586 4412 3083 -360 271 86 A N

ATOM 739 P Gr A 35 42.725 -23. 565 1. 581 1. 00 44. 57 A P

ANISOU 739 P Gr A 35 4916 6697 5321 -554 754 155 A P

ATOM 740 OlP Gr A 35 43.466 -24. 642 0. 887 1. 00 60. 56 A 0

ANISOU 740 OlP Gr A 35 6978 8690 7342 -559 895 176 A 0

ATOM 741 02 P Gr A 35 43.139 -23. 136 2. 936 1. 00 42. 66 A 0

ANISOU 741 02 P Gr A 35 4671 6431 5107 -484 697 224 A 0

ATOM 742 05* Gr A 35 42.693 -22. 266 0.649 1. 00 40. 00 A 0

ANISOU 742 05* Gr A 35 4290 6188 4719 -584 603 166 A 0

ATOM 743 C5* Gr A 35 42.094 -21. 091 1. 162 1. 00 38.79 A c

ANISOU 743 C5* Gr A 35 4116 6063 4561 -566 459 157 A c

ATOM 744 C4* Gr A 35 42.215 -19. 913 0. 224 1. 00 34. 31 A c

ANISOU 744 C4* Gr A 35 3529 5545 3963 -586 328 181 A c

ATOM 745 04* Gr A 35 41.684 -18.762 0. 918 1. 00 29. 46 A 0

ANISOU 745 04* Gr A 35 2913 4938 3342 -550 194 180 A 0

ATOM 746 Cl* Gr A 35 42.738 -18. 153 1. 641 1.00 28.21 A c

ANISOU 746 CI* Gr A 35 2768 4750 3199 -516 134 283 A c

ATOM 747 N9 Gr A 35 42.429 -18.193 3.068 1. 00 26. 88 A N

ANISOU 747 N9 Gr A 35 2607 4548 3057 -469 132 278 A N

ATOM 748 C8 Gr A 35 42.244 -19. 304 3.857 1. 00 25. 93 A c

ANISOU 748 C8 Gr A 35 2491 4396 2967 -452 250 251 A c

ATOM 749 N7 Gr A 35 41.982 -19.019 5. 102 1. 00 27. ,34 A N

ANISOU 749 N7 Gr A 35 2677 4551 3160 -412 214 254 A N

ATOM 750 C5 Gr A 35 41.993 -17. 630 5. 144 1.00 25. 39 A C

ANISOU 750 C5 Gr A 35 2436 4319 2893 -401 66 283 A c

ATOM 751 C4 Gr A 35 42.268 -17. 110 3. 900 1. 00 22. ,56 A c

ANISOU 751 C4 Gr A 35 2076 3990 2505 -435 15 300 A c

ATOM 752 N3 Gr A 35 42.366 -15. 811 3. 531 1. 00 21.45 A N

ANISOU 752 N3 Gr A 35 1960 3859 2331 -438 -117 330 A N

ATOM 753 C2 Gr A 35 42.159 -14. 992 4. 551 1. 00 21. SO A C

ANISOU 753 C2 Gr A 35 1994 3839 2335 -401 -200 343 A C

ATOM 754 N2 Gr A 35 42.221 -13. 667 4. 354 1. 00 22. .27 A N

ANISOU 754 N2 Gr A 35 2139 3929 2394 -398 -328 373 A N

ATOM 755 Nl Gr A 35 41.879 -15.413 5. 831 1. 00 24. ,44 A N

ANISOU 755 Nl Gr A 35 2360 4187 2738 -366 -161 326 A N

ATOM 756 C6 Gr A 35 41.775 -16. 745 6. 227 1. 00 25. .20 A C

ANISOU 756 C6 Gr A 35 2430 4276 2868 -364 -28 297 A C

ATOM 757 06 Gr A 35 41.518 -17. 022 7. 407 1. 00 24. .39 A 0

ANISOU 757 06 Gr A 35 2330 4149 2787 -334 -1 286 A 0

ATOM 758 C2* Gr A 35 44.017 -18. 907 1. 276 1. ,00 35, .14 A C

ANISOU 758 C2* Gr A 35 3640 5621 4091 -526 226 355 A C

ATOM 759 02* Gr A 35 45.113 -18. ,017 1. 203 1. ,00 35, .00 A 0

ANISOU 759 02* Gr A 35 3621 5620 4058 -530 138 452 A 0

ATOM 760 C3* Gr A 35 43.639 -19.494 -0. 078 1. .00 37, .56 A C

ANISOU 760 C3* Gr A 35 3940 5955 4377 -580 293 293 A C

ATOM 761 03* Gr A 35 43.633 -18. ,500 -1. 093 1. ,00 39, .82 A 0

ANISOU 761 03* Gr A 35 4223 6282 4624 -615 187 302 A 0

ATOM 762 P ur A 36 44.921 -18, ,272 -2. 013 1. ,00 38 .97 A P

ANISOU 762 P ur A 36 4111 6198 4499 -649 177 386 A P

ATOM 763 OlP Ur A 36 44.606 -18. .793 -3. 361 1. .00 42 .52 A 0

ANISOU 763 OlP ur A 36 4552 6679 4924 -703 237 330 A 0

ATOM 764 02P Ur A 36 46.106 -18. .776 -1. 284 1. .00 40 .83 A 0

ANISOU 764 02P Ur A 36 4335 6417 4760 -613 240 468 A 0 66888-CU26108-PROV Appendix D

SAH_ri bos i tch_structure (3) . txt

ATOM 765 05* Ur A 36 45.028 -16. 678 -2. 087 1. 00 38.57 A o

ANISOU 765 05* Ur A 36 4084 6159 4411 -657 7 431 A o

ATOM 766 C5* Ur A 36 44.966 -15. 899 -0. 899 1. 00 38.58 A C

ANISOU. 766 C5* Ur A 36 4108 6130 4420 -617 -79 460 A C

ATOM 767 C4* Ur A 36 45.436 -14. 481 -1. 165 1. 00 40. 12 A C

ANISOU 767 C4* Ur A 36 4348 6328 4569 -644 -217 522 A C

ATOM 768 04* Ur A 36 46.863 -14. 491 -1. 421 1. 00 40. 02 A o

ANISOU 768 04* Ur A 36 4321 6342 4545 -687 -200 611 A o

ATOM 769 C3* Ur A 36 44.807 -13. 818 -2. 381 1. 00 43. 90 A C

ANISOU 769 C3* Ur A 36 4856 6826 4999 -672 -287 484 A C

ATOM 770 03* Ur A 36 43.630 -13. 122 -2. 001 1. 00 49. 06 A o

ANISOU 770 03* Ur A 36 5543 7462 5637 -621 -369 430 A o

ATOM 771 C2* Ur A 36 45.901 -12.853 -2. 821 1. 00 39. 05 A C

ANISOU 771 C2* Ur A 36 4284 6214 4340 -727 -367 573 A C

ATOM 772 02* Ur A 36 45.889 -11. 654 -2. 072 1. 00 40. 58 A o

ANISOU 772 02* Ur A 36 4546 6365 4506 -713 -482 608 A o

ATOM 773 CI* Ur A 36 47.165 -13. 651 -2. 516 1. 00 39. 53 A C

ANISOU 773 CI* Ur A 36 4291 6300 4428 -748 -276 637 A C

ATOM 774 Nl Ur A 36 47.630 -14. 514 -3. 639 1. 00 35. 77 A N

ANISOU 774 Nl Ur A 36 3770 5868 3951 -786 -181 633 A N

ATOM 775 C2 Ur A 36 47.998 -13.937 -4. 837 1. 00 30. 35 A C

ANISOU 775 C2 Ur A 36 3106 5213 3214 -853 -229 655 A C

ATOM 776 N3 Ur A 36 48.413 -14. 824 -5. 799 1.00 27. 69 A N

ANISOU 776 N3 Ur A 36 2725 4917 2879 -883 -131 647 A N

ATOM 777 C4 Ur A 36 48.496 -16. 199 -5. 685 1. 00 28. 70 A C

ANISOU 777 C4 Ur A 36 2804 5049 3052 -850 12 620 A C

ATOM 778 C5 Ur A 36 48.097 -16. 725 -4.406 1.00 29. 54 A C

ANISOU 778 CS Ur A 36 2903 5114 3207 -780 56 601 A C

ATOM 779 C6 Ur A 36 47.689 -15. 880 -3.453 1. 00 35. 94 A C

ANISOU 779 C6 Ur A 36 3742 5894 4019 -754 -42 608 A c

ATOM 780 02 Ur A 36 47.963 -12. 737 -5. 042 1. 00 34. 41 A o

ANISOU 780 02 Ur A 36 3683 5713 3680 -883 -347 680 A 0

ATOM 781 04 Ur A 36 48.888 -16. 866 -6. 637 1. ,00 29. 83 A o

ANISOU 781 04 ur A 36 2923 5225 3187 -881 94 614 A o

ATOM 782 P Cr A 37 42.304 -13. 258 -2. 885 1. 00 53. 63 A P

ANISOU 782 P Cr A 37 6102 8086 6188 -608 -372 333 A P

ATOM 783 OlP Cr A 37 41.161 -12. ,817 -2.0S4 1. ,00 60. 11 A 0

ANISOU 783 OIP Cr A 37 6933 8900 7005 -534 -428 276 A 0

ATOM 784 02P Cr A 37 42.298 -14. ,606 -3.493 1.00 45. 61 A 0

ANISOU 784 02P Cr A 37 5026 7107 5196 -650 -237 288 A 0

ATOM 785 05" Cr A 37 42.538 -12. 196 -4. 057 1. ,00 49. 31 A 0

ANISOU 785 05* Cr A 37 5611 7550 5574 -639 -473 371 A 0

ATOM 786 C5* Cr A 37 42.738 -10. ,819 -3. 763 1. ,00 50. 82 A c

ANISOU 786 C5* Cr A 37 5893 7692 5724 -619 -601 426 A c

ATOM 787 C4* Cr A 37 43.213 -10. ,088 -5. 005 1. ,00 50. 07 A c

ANISOU 787 C4* Cr A 37 5854 7604 5566 -674 -664 471 A c

ATOM 788 04* Cr A 37 44.594 -10. .441 -5. ,281 1.00 50. ,63 A 0

ANISOU 788 04* Cr A 37 5906 7682 5647 -759 -611 540 A 0

ATOM 789 C3* Cr A 37 42.466 -10. .453 -6. ,279 1. .00 51. ,79 A c

ANISOU 789 C3* Cr A 37 6035 7889 5754 -682 -644 409 A c

ATOM 790 03* Cr A 37 41.299 -9, .659 -6. ,424 1, .00 67, ,24 A o

ANISOU 790 03* Cr A 37 8033 9855 7660 -604 -736 366 A o

ATOM 791 C2* Cr A 37 43.511 -10. .132 -7. ,339 1, ,00 49. ,64 A c

ANISOU 791 C2* Cr A 37 5799 7620 5442 -769 -659 476 A c

ATOM 792 02* Cr A 37 43.663 -8. .742 -7.543 1, .00 52. ,71 A o

ANISOU 792 02* Cr A 37 6304 7962 5763 -768 -784 529 A 0

ATOM 793 CI* Cr A 37 44.757 -10, .691 -6. .665 1, .00 43. ,53 A c

ANISOU 793 CI* Cr A 37 4991 6831 4718 -816 -586 535 A c

ATOM 794 Nl Cr A 37 44.933 -12. .157 -6. .858 1 .00 39. .01 A N

ANISOU 794 Nl Cr A 37 4322 6302 4199 -836 -444 499 A N

ATOM 795 C2 Cr A 37 45.431 -12 .641 -8. ,069 1.00 32, .36 A c

ANISOU 795 C2 Cr A 37 3451 5504 3338 -904 -388 504 A c

ATOM 796 N3 Cr A 37 45.586 -13, .980 -8. .225 1 .00 30, .37 A N 66888-CU2610B-PROV Appendix D

SAH_riboswi tch_structure (3) . txt

ANISOU 796 N3 Cr A 37 3130 5280 3130 -916 -250 471 A N

ATOM 797 C4 Cr A 37 45 . 266 -14. 815 -7. 237 1. 00 36. . 71 A C

ANISOU 797 C4 Cr A 37 3897 6062 3988 -867 -171 436 A C

ATOM 798 C5 Cr A 37 44. 758 -14. 340 - 5. 995 1. 00 45 . .44 A C

ANISOU 798 C5 Cr A 37 5023 7128 5114 -803 - 230 431 A c

ATOM 799 C6 Cr A 37 44.611 -13.020 - 5. 853 1. 00 48. .07 A c

ANISOU 799 C6 Cr A 37 5420 7438 5407 -789 -365 462 A c

ATOM 800 02 Cr A 37 45.716 -11. 839 -8. 966 1. 00 37. .85 A o

ANISOU 800 02 Cr A 37 4197 6209 3974 -951 -461 539 A o

ATOM 801 N4 Cr A 37 45.434 -16. 127 -7. 433 1. 00 38. 81 A N

ANISOU 801 N4 Cr A 37 4117 6340 4287 -880 -30 405 A N

ATOM 802 P Cr A 38 39.937 -10. 366 -6. 872 1. 00 69.42 A P

ANISOU 802 P Cr A 38 8222 10225 7928 -565 -694 257 A P

ATOM 803 OlP Cr A 38 38. 812 -9. 545 -6. 371 1. 00 74. .41 A o

ANISOU 803 OlP Cr A 38 8885 10863 8523 -454 -786 220 A o

ATOM 804 02 P cr A 38 40.029 -11. 796 -6. 503 1. 00 70. . 39 A o

ANISOU 804 02 P cr A 38 8253 10373 8119 -607 -554 213 A o

ATOM 805 05* Cr A 38 39.988 -10. 265 -8. 468 1. 00 64 . .90 A o

ANISOU 805 05* Cr A 38 7654 9708 7295 -619 -709 260 A o

ATOM 806 C5* Cr A 38 39.911 -8. 994 -9. 104 1. 00 65 . 93 A c

ANISOU 806 C5* Cr A 38 7883 9820 7348 - 588 -833 303 A c

ATOM 807 C4* Cr A 38 40.419 -9. 073 -10. 532 1. 00 70 . 34 A c

ANISOU 807 C4* Cr A 38 8446 10415 7863 -674 -823 327 A c

ATOM 808 04* Cr A 38 41. 762 -9. 621 -10. 524 1. 00 54 . 48 A o

ANISOU 808 04* Cr A 38 6425 8373 5902 -774 -746 382 A o

ATOM 809 C3* Cr A 38 39.634 -9. 994 -11.456 1. 00 74. 80 A c

ANISOU 809 C3* Cr A 38 8911 11094 8414 -698 -755 243 A c

ATOM 810 03* Cr A 38 38. 522 -9. 312 -12 .030 1. 00 61.46 A o

ANISOU 810 03* Cr A 38 7236 9470 6644 -621 -845 207 A o

ATOM 811 C2* Cr A 38 40.692 -10. 346 -12 . 500 1. 00 67 . 90 A c

ANISOU 811 C2* Cr A 38 8040 10224 7535 -813 -704 286 A c

ATOM 812 02* Cr A 38 40.876 -9. 336 -13. 473 1. 00 70. 57 A o

ANISOU 812 02* Cr A 38 8464 10556 7793 -825 -801 337 A o

ATOM 813 CI* Cr A 38 41. 945 -10. 471 - 11. 641 1. 00 61. 67 A c

ANISOU 813 CI* Cr A 38 7273 9351 6808 -852 -664 355 A c

ATOM 814 Nl Cr A 38 42 . 196 -11.862 -11. 165 1. 00 58. 45 A N

ANISOU 814 Nl Cr A 38 6773 8957 6478 -883 -522 318 A N

ATOM 815 C2 Cr A 38 42 .815 -12 . 779 -12 . 021 1. 00 51. 02 A c

ANISOU 81S C2 Cr A 38 5787 8052 5548 -968 -418 314 A c

ATOM 816 N3 Cr A 38 43.036 -14. 040 -11. 578 1. 00 42 . 84 A N

ANISOU 816 N3 Cr A 38 4688 7014 4574 -984 -283 282 A N

ATOM 817 C4 Cr A 38 42 .671 -14. 391 -10. 343 1. 00 49. 86 A c

ANISOU 817 C4 Cr A 38 5558 7871 5514 -926 -253 257 A c

ATOM 818 C5 Cr A 38 42 .040 -13 .470 -9. 456 1. 00 51. .46 A c

ANISOU 818 C5 Cr A 38 5796 8046 5710 -847 -359 260 A c

ATOM 819 C6 Cr A 38 41.824 -12 . 229 -9. 905 1. 00 S3. , 91 A c

ANISOU 819 C6 Cr A 38 6170 8355 S958 -825 -490 290 A c

ATOM 820 02 Cr A 38 43 . 139 -12 . 415 -13 . 157 1. 00 46. , 55 A o

ANISOU 820 02 Cr A 38 5246 7512 4928 -1023 -450 339 A o

ATOM 821 N4 Cr A 38 42 .914 -15. 646 -9. 949 1. 00 45 . .88 A N

ANISOU 821 N4 Cr A 38 5010 7357 5064 -941 - 115 231 A N

ATOM 822 P Gr A 39 37 .457 - 10. 107 - 12 . 922 1. 00 98. , 17 A P

ANISOU 822 P Gr A 39 11776 14267 11257 -636 -795 108 A P

ATOM 823 OlP Gr A 39 36. 580 -9. 101 - 13. 563 1. 00100. , 81 A o

ANISOU 823 OlP Gr A 39 12148 14662 11492 -544 -915 104 A o

ATOM 824 02P Gr A 39 36.870 -11. 154 -12 . 056 1. 00 96. . 28 A o

ANISOU 824 02 P Gr A 39 11438 14067 11076 -634 -697 25 A o

ATOM 825 05* Gr A 39 38. 331 -10.834 -14 .057 1 .00 99.90 A o

ANISOU 825 05* Gr A 39 11974 14503 11480 -772 -710 123 A o

ATOM 826 C5* Gr A 39 38. 764 - 10. 149 -15 . 240 1.00 99. .46 A c

ANISOU 826 C5* Gr A 39 11983 14450 11356 -808 -775 178 A c

ATOM 827 C4* Gr A 39 39. 563 -11. 056 -16. 171 1. 00100. .05 A c

ANISOU 827 C4* Gr A 39 12018 14549 11447 -940 -671 178 A c 8

66888-CU2610B-PROV Appendix 0

SAH_riboswitch_structure (3) .txt

ATOM 828 04* Gr A 39 40.376 -11. 985 -15. 406 1. 00100. ,21 A o

ANISOU 828 04* Gr A 39 12004 14513 11560 -988 -555 184 A o

ATOM 829 C3* Gr A 39 38.731 -11. 901 -17. 134 1. 00100. 19 A C

ANISOU 829 C3* Gr A 39 11944 14698 11426 -988 -606 86 A C

ATOM 830 03* Gr A 39 39.170 -11. ,695 -18. 475 1. 00 99. 49 A o

ANISOU 830 03* Gr A 39 11884 14641 11278 -1061 -623 116 A o

ATOM 831 C2* Gr A 39 38.956 -13. ,347 -16. 694 1. 00100. 94 A C

ANISOU 831 C2* Gr A 39 11964 14791 11599 -1056 -446 30 A C

ATOM 832 02* Gr A 39 39.048 -14. 234 -17. 793 1. 00101.32 A o

ANISOU 832 02* Gr A 39 11967 14905 11626 -1163 -350 -15 A o

ATOM 833 CI* Gr A 39 ^• 40.297 -13. 278 -15. 973 1. 00 99. 12 A c

ANISOU 833 CI* Gr A 39 11786 14437 11440 -1069 -422 117 A c

ATOM 834 N9 Gr A 39 40.434 -14. 264 -14.904 1. 00 40. ,52 A N

ANISOU 834 N9 Gr A 39 4321 6975 4100 -1065 -311 88 A N

ATOM 835 C8 Gr A 39 40.310 -14. 034 -13. 556 1. 00 40. 09 A C

ANISOU 835 C8 Gr A 39 4278 6862 4093 -988 -336 100 A C

ATOM 836 N7 Gr A 39 40.478 -15. 104 -12. 829 1. 00 39. 90 A N

ANISOU 836 N7 Gr A 39 4215 6810 4134 -1003 -216 70 A N

ATOM 837 C5 Gr A 39 40.730 -16. 110 -13. 753 1. 00 40. ,30 A C

ANISOU 837 C5 Gr A 39 4235 6898 4180 -1091 -100 34 A C

ATOM 838 C4 Gr A 39 40.704 -15. ,609 -15. 035 1. 00 40. 65 A C

ANISOU 838 C4 Gr A 39 4291 6999 4157 -1134 -157 43 A C

ATOM 839 Nl Gr A 39 41.188 -18. 152 -14. 759 1. 00 41. 08 A N

ANISOU 839 Nl Gr A 39 4294 7019 4294 -1226 145 -36 A N

ATOM 840 C2 Gr A 39 41.142 -17.559 -15. 997 1. 00 41. 32 A C

ANISOU 840 C2 Gr A 39 4329 7112 4259 -1269 76 -28 A C

ATOM 841 N3 Gr A 39 40.900 -16.271 -16. 200 1. 00 41. 13 A N

ANISOU 841 N3 Gr A 39 4330 7108 4189 -1225 -79 14 A N

ATOM 842 C6 Gr A 39 40.988 -17. ,487 -13. 553 1.00 40. ,51 A C

ANISOU 8 2 C6 Gr A 39 4234 6905 4254 -1137 62 -6 A c

ATOM 843 06 Gr A 39 41.050 -18. ,110 -12. 484 1. 00 40. ,35 A o

ANISOU 843 06 Gr A 39 4209 6831 4290 -1107 134 -16 A o

ATOM 844 N2 Gr A 39 41.361 -18. ,364 -17.046 1. 00 41. ,90 A N

ANISOU 844 N2 Gr A 39 4390 7221 4309 -1359 177 -64 A N

ATOM 845 P Ar A 43 29.411 -16. ,511 -4. 362 1. 00 63. .84 A P

ANISOU 845 P Ar A 43 6734 10446 7077 -559 -191 722 A P

ATOM 846 OlP Ar A 43 29.327 -15. ,364 -5.298 1. 00 61. .68 A o

ANISOU 846 OlP Ar A 43 6467 10225 6745 -472 -327 677 A o

ATOM 847 02P Ar A 43 28.977 -16.453 -2. 945 1. 00 73. .46 A 0

ANISOU 847 02 P Ar A 43 7942 11644 8324 -501 -191 748 A o

ATOM 848 05* Ar A 43 30.784 -17. .325 -4. 502 1. 00 58. .63 A 0

ANISOU 848 05* Ar A 43 6155 9624 6498 -656 -84 653 A o

ATOM 849 C5* Ar A 43 30.935 -18. .511 -3. 730 1. 00 62, .93 A c

ANISOU 849 C5* Ar A 43 6712 10109 7091 -737 59 689 A c

ATOM 850 C4* Ar A 43 31.889 -19. .487 -4. 391 1. 00 68, .52 A C

ANISOU 850 C4* Ar A 43 7470 10733 7832 -844 181 661 A c

ATOM 851 04* Ar A 43 33.239 -18, .964 -4. 323 1.00 72, .30 A 0

ANISOU 851 04* Ar A 43 8025 11072 8375 -791 134 ^■531 A 0

ATOM 852 C3* Ar A 43 31.957 -20. ,855 -3. 727 1.00 62, .18 A c

ANISOU 852 C3* Ar A 43 6695 9870 7062 -933 349 ^■708 A C

ATOM 853 03* Ar A 43 31.004 -21.726 -4. 314 1.00 61 .80 A 0

ANISOU 853 03* Ar A 43 6595 9943 6942 -1052 444 ^■831 A 0

ATOM 854 C2* Ar A 43 33.382 -21, .295 -4. 040 1.00 68 .60 A c

ANISOU 854 C2* Ar A 43 7589 10541 7935 -955 416 ^■614 A c

ATOM 855 02* ΑΓ A 43 33.522 -21, .781 -5. 360 1, ,00 71 .20 A 0

ANISOU 855 02* Ar A 43 7917 10910 8226 -1045 474 ^■638 A 0

ATOM 856 CI* Ar A 43 34.124 -19, .974 -3. 882 1. ,00 70 .62 A c

ANISOU 856 CI* Ar A 43 7867 10742 8224 -841 264 •499 A c

ATOM 857 N9 Ar A 43 34.484 -19 .691 -2. .498 1, ,00 60 .85 A N

ANISOU 857 N9 Ar A 43 6662 9412 7045 -764 238 ^■445 A N

ATOM 858 C8 Ar A 43 33.832 -18 .858 -1. ,632 1, .00 53 .98 A c

ANISOU 858 C8 Ar A 43 5770 8571 6168 -681 138 ^•456 A c

ATOM 859 N7 Ar A 43 34.381 -18.798 -0. ,442 1.00 48 .87 A N 66888-CU2610B-PROV Appendix 0

SAH_riboswi tch_structure (3) .txt

ANISOU 859 N7 ΑΓ A 43 5165 7825 5580 -633 140 -400 A N

ATOM 860 C5 Ar A 43 35.467 -19. 653 -0. 536 1. 00 54. 27 A C

ANISOU 860 C5 ΑΓ A 43 5895 8416 6308 -680 246 -345 A C

ATOM 861 C4 Ar A 43 35. 544 -20. 212 -1. 797 1. 00 56. 19 A C

ANISOU 861 C4 Ar A 43 6131 8698 6522 - 758 310 - 372 A C

ATOM 862 Nl ΑΓ A 43 37.396 -20. 901 -0. 027 1. 00 59. 06 A N

ANISOU 862 Nl Ar A 43 6587 8853 7000 -697 407 -226 A N

ATOM 863 C2 Ar A 43 37. 345 -21. , 363 -1. 282 1. 00 61. 71 A C

ANISOU 863 C2 Ar A 43 6916 9230 7303 -767 462 -262 A C

ATOM 864 N3 Ar A 43 36.465 -21. 082 -2. 240 1. 00 56. 32 A N

ANISOU 864 N3 Ar A 43 6188 8649 6563 -809 421 -336 A N

ATOM 865 C6 Ar A 43 36.457 -20. 029 0. 389 1. 00 54. 50 A C

ANISOU 865 C6 Ar A 43 5974 8334 6398 -656 299 -268 A C

ATOM 866 N6 Ar A 43 36.507 -19. 568 1. 643 1. 00 52 .43 A N

ANISOU 866 N6 Ar A 43 5726 8029 6168 -589 248 -235 A N

ATOM 867 P Ar A 44 30.108 -22. 653 -3. 371 1. 00 63. 17 A P

ANISOU 867 P Ar A 44 6752 10154 7096 -1123 556 -938 A P

ATOM 868 OlP Ar A 44 28.967 -23. 142 -4. 175 1. 00 67. 98 A 0

ANISOU 868 OlP Ar A 44 7283 10942 7602 -1240 605 1068 A o

ATOM 869 02 P Ar A 44 29.866 -21. 919 -2. 107 1. 00 57. 39 A o

ANISOU 869 02P Ar A 44 6005 9403 6397 -1009 467 -913 A o

ATO 870 05* Ar A 44 31.080 -23. 880 -3. 047 1. 00 50. 38 A o

ANISOU 870 05* Ar A 44 5243 8362 5S36 -1191 722 -904 A o

ATOM 871 C5* Ar A 44 31.580 -24. 696 -4.098 1. 00 47. 92 A C

ANISOU 871 C5* Ar A 44 4980 8019 5210 -1289 831 -910 A C

ATOM 872 C4* Ar A 44 32.399 -25. 839 -3. 530 1. 00 44. 82 A c

ANISOU 872 C4* Ar A 44 4701 7458 4869 -1322 990 -879 A c

ATOM 873 04* Ar A 44 33.657 -25. 333 -3. 020 1.00 49. 70 A o

ANISOU 873 04* Ar A 44 5365 7945 5574 -1199 933 -740 A o

ATOM 874 CI* Ar A 44 33.990 -25. 997 -1. 814 1. 00 44. 41 A c

ANISOU 874 CI* Ar A 44 4766 7157 4949 -1175 1022 -717 A C

ATOM 875 N9 Ar A 44 34.012 -25. 012 -0. 737 1. 00 38. , 43 A N

ANISOU 875 N9 Ar A 44 3975 6392 4235 -1061 893 -660 A N

ATOM 876 C8 Ar A 44 33. 536 -23. 731 -0. 779 1. 00 37. 23 A C

ANISOU 876 C8 Ar A 44 3743 ^' 6333 4069 -994 726 -655 A C

ATOM 877 N7 Ar A 44 33.694 -23. 072 0. 345 1. 00 36. 18 A N

ANISOU 877 N7 Ar A 44 3610 6157 3978 -899 645 -601 A N

ATOM 878 C5 Ar A 44 . 34.316 -23. 984 1. 181 1. 00 34. 30 A C

ANISOU 878 C5 Ar A 44 3449 5799 3786 -903 763 - 567 A C

ATOM 879 C4 Ar A 44 34. 520 -25. , 185 0. 530 1. 00 39. , 28 A C

ANISOU 879 C4 Ar A 44 4133 6393 4398 -996 917 -601 A C

ATOM 880 N3 Ar A 44 35.094 -26.289 1.033 1. 00 43.05 A N

ANISOU 880 N3 Ar A 44 4703 6753 4901 -1012 1063 - 579 A N

ATOM 881 C2 Ar A 44 35.468 -26. , 093 2 . 296 1.00 35.08 A C

ANISOU 881 C2 Ar A 44 3716 5674 3940 -928 1037 - 517 A C

ATOM 882 Nl Ar A 44 35.339 -24 , .995 3.049 1. 00 33 , , 64 A N

ANISOU 882 Nl Ar A 44 3480 5520 3780 -846 894 -481 A N

ATOM 883 C6 Ar A 44 34.757 -23. .902 2 . 516 1. 00 34. , 12 A C

ANISOU 883 C6 Ar A 44 3460 5689 3814 -830 755 -506 A C

ATOM 884 N6 Ar A 44 34.627 -22 . .804 3. 267 1. 00 32 , , 85 A N

ANISOU 884 N6 Ar A 44 3264 5545 3671 -744 619 -472 A N

ATOM 885 C2* Ar A 44 32 .963 -27. .106 -1.609 1. 00 47 , , 95 A C

ANISOU 885 C2* Ar A 44 5238 7642 5340 -1302 1165 -848 A C

ATOM 886 02* Ar A 44 33 .430 -28 , . 317 -2 .169 1.00 48 , . 54 A o

ANISOU 886 02* Ar A 44 5410 7631 5400 -1388 1334 -863 A o

ATOM 887 C3* Ar A 44 31. 753 -26. 547 -2 . 349 1.00 51.68 A C

ANISOU 887 C3* Ar A 44 5597 8306 5733 -1360 1081 -947 A C

ATOM 888 03* Ar A 44 30.897 -27 , . 582 -2 . 807 1. 00 59 .16 A o

ANISOU 888 03* Ar A 44 6555 9325 6600 -1521 1217 - 1076 A o

ATOM 889 P Ar A 45 29.467 -27 , , 780 -2 . 120 1. 00 56 , . 31 A P

ANISOU 889 P Ar A 45 6131 9096 6169 -1597 1235 - 1205 A P

ATOM 890 OlP Ar A 45 28.682 -28 , .704 -2 . 968 1. , 00 63 . 56 A o

ANISOU 890 OlP Ar A 45 7048 10116 6987 -1782 1359 - 1335 A o 66888-CU2610B-P OV Appendix 0

SAH_riboswi tch_structure (3) . txt

ATOM 891 02P ΑΓ A 45 28.930 -26. 442 -1. 786 1.00 51. 74 A 0

ANISOU 891 02 P ΑΓ A 45 5432 8636 5S91 -1479 1049 - 1191 A 0

ATOM 892 05* ΑΓ A 45 29.831 -28. 514 -0. 748 1.00 53 . 97 A 0

ANISOU 892 05* ΑΓ A 45 5943 8638 592S -1581 1341 -1179 A 0

ATOM 893 C5* ΑΓ A 45 30. 508 -29. 763 -0. 767 1.00 58. 91 A C

ANISOU 893 C5* Ar A 45 6715 9106 6562 -1648 1521 - 1167 A C

ATOM 894 C4* ΑΓ A 45 30.995 -30. 110 0. 626 1.00 59. 93 A C

ANISOU 894 C4* ΑΓ A 45 6933 9084 6752 -1576 1571 - 1106 A C

ATOM 895 04* Ar A 45 32 . 102 -29. 245 0. 989 1.00 56. 90 A 0

ANISOU 895 04* Ar A 45 6539 8618 6461 . -1405 1452 -960 A 0

ATOM 896 CI* Ar A 45 31.991 -28. 882 2 . 354 1.00 54. 26 A C

ANISOU 896 CI* Ar A 45 6197 8254 6166 -1325 1400 -930 A C

ATOM 897 N9 Ar A 45 31.702 -27.454 2 . 440 1.00 44. 90 . A N

ANISOU 897 N9 Ar A 45 4887 7176 4996 -1231 1204 -905 A N

ATOM 898 C8 Ar A 45 31.051 -26. 685 1. 515 1.00 40. 21 A C

ANISOU 898 C8 Ar A 45 4187 6734 4355 -1245 1098 -953 A C

ATOM 899 N7 Ar A 45 30.933 -25. 426 1. 863 1.00 33. 59 A N

ANISOU 899 N7 Ar A 45 3274 5951 3539 -1132 932 -911 A N

ATOM 900 C5 Ar A 45 31. 548 -25. 363 3. 103 1.00 31. 93 A C

ANISOU 900 C5 Ar A 45 3117 5620 3395 -1050 928 - 834 A C

ATOM 901 C4 Ar A 45 32 .027 - 26. 605 3 . 473 1.00 37. 23 A C

ANISOU 901 C4 Ar A 45 3895 6168 4081 -1105 1092 -827 A C

ATOM 902 N3 Ar A 45 32.676 -26. 911 4. 607 1.00 39. 74 A N

ANISOU 902 N3 Ar A 45 4286 6360 4453 -1046 1133 -757 A N

ATOM 903 C2 Ar A 45 32.817 -25 .834 5. 379 1.00 32 . 99 A C

ANISOU 903 C2 Ar A 45 3384 5513 3638 -936 993 -697 A c

ATOM 904 Nl Ar A 45 32 .409 -24 . 580 5. 156 1.00 28. 13 A N

ANISOU 904 Nl Ar A 45 2676 4997 3013 -878 833 -698 A N

ATOM 905 C6 Ar A 45 31.760 -24 . 303 4. 006 1.00 29. 22 A C

ANISOU 905 C6 Ar A 45 2747 5257 3096 -925 795 -765 A C

ATOM 906 N6 Ar A 45 31.351 -23 .051 3. 779 1.00 31. 53 A N

ANISOU 906 N6 Ar A 45 2962 5645 3374 -852 637 - 761 A N

ATOM 907 C2* Ar A 45 30.885 -29. 752 2 . 939 1.00 57 . 54 A C

ANISOU 907 C2* Ar A 45 6642 8706 6515 -1452 1518 -1057 A C

ATOM 908 02* Ar A 45 31.407 - 30. 996 3. 361 1.00 62 . 05 A 0

ANISOU 908 02* Ar A 45 7369 9116 7092 - 1492 1694 -1042 A o

ATOM 909 C3* Ar A 45 29.971 -29. 885 1. 727 1.00 60. 43 A c

ANISOU 909 C3* Ar A 45 6941 9228 6792 -1587 1535 -1175 A c

ATOM 910 03* Ar A 45 29.090 - 30. 995 1. 836 1.00 62 . 91 A 0

ANISOU 910 03* Ar A 45 7309 . 9571 7022 -1758 1692 -1304 A 0

ATOM 911 P Cr A 46 27.721 - 30.812 2 . 641 1.00 67. 64 A P

ANISOU 911 P Cr A 46 7818 10324 7558 -1821 1663 -1419 A P

ATOM 912 01P Cr A 46 27 .049 - 32 . 129 2 . 715 1.00 78. 62 A 0

ANISOU 912 01P Cr A 46 9302 11710 8861 -2018 1854 -1540 A 0

ATOM 913 02P cr A 46^' 27 .005 -29. , 645 2 .078 1.00 62 . 04 A 0

ANISOU 913 02P Cr A 46 6932 9823 6818 -1778 1493 -1452 A 0

ATOM 914 05* Cr A 46 28.256 -30. 416 4 .094 1.00 59. 88 A 0

ANISOU 914 05* Cr A 46 6869 9221 6664 -1675 1608 -1321 A 0

ATOM 915 C5* Cr A 46 27.441 -29. . 711 5 . 016 1 .00 52 . 78 A C

ANISOU 915 C5* Cr A 46 5869 8430 5755 -1632 1509 -1360 A c

ATOM 916 C4* Cr A 46 28. 287 -29. . 309 6. 209 1.00 49. , 80 A C

ANISOU 916 C4* Cr A 46 5542 7908 5473 -1481 1454 - 1238 A C

ATOM 917 04* Cr A 46 29. 335 -28. .407 5. 772 1.00 53 . , 48 A 0

ANISOU 917 04* Cr A 46 5985 8319 6014 -1337 1330 - 1109 A 0

ATOM 918 CI* Cr A 46 29. 596 -27.469 6. 800 1.00 44. , 14 A c

ANISOU 918 CI* Cr A 46 4768 7112 4891 -1200 1205 - 1034 A c

ATOM 919 Nl Cr A 46 29. 222 -26. . 109 6. 326 1.00 39. , 80 A N

ANISOU 919 Nl Cr A 46 4091 6695 4336 -1119 1026 -1031 A N

ATOM 920 C2 Cr A 46 29. 597 -24 , .998 7. 087 1.00 35 . .84 A C

ANISOU 920 C2 Cr A 46 3562 6164 3889 -977 885 -947 A c

ATOM 921 02 Cr A 46 30. 232 -25 , . 177 8. 133 1.00 36. .41 A 0

ANISOU 921 02 Cr A 46 3704 6116 4016 -929 911 -878 A 0

ATOM 922 N3 Cr A 46 29.254 -23 , . 759 6. 656 1.00 30. , 18 A N

mnnimmnmmnmmmnnnmnnmnmmmm >>>>>>»>>>>>>>>>>»»»>»>»>>>>»>>>>>>>>>>>>>>>>>>>>>>>>>>>

Οΐ μ ω μ ω ΰ ΐ/ι ^ ω μ μ σι ^ ΐβ νι θ ΐθ Β θο Ν Μ θί μ φ Νΐ νι ΐΰ μ ω νι ΐί ιωΐΝΐι ι οιΐΝΐΐηΐ ^ι^ι νιΐοΐ ΐίπΐ μι ^ΐ Μΐμιοοιμιωιοοΐφΐ Νΐ οΐΝΐΐφΐοοιμΐΝΐ ι ^ΐ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ μ ΐ 0 Ρ Μ μ Η 0 0 0 Ν Μ Μ Η 0 0 U Ν ο μ Η Η 0 0 φ

Οι οο οο οΐ θ θΐ ο ο ιπ νι Μ Ν θ ω Μ θ ^β Μ ^ οΐ Ν νι σι νι μ θ θ μ Α

Μ Ν Ν Οί ϋΐ * Μ ω ν * θΐ Ο Ο Μ Μ Ο Μ Ι^β θΟ Ο\ υι Α μι Ο Ο αΐ Μ νι ι

>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> οοπηοοπηοοηηζζζζηπζζηηηηζζπηζζηηοοηηηηοοοοοοτπιοοηΛθοηηηηπηζζηπζ 668B8-CU2610B-PROV Appendix 0

SAH_n^" boswi tch_structure (3) . txt

ATOM 954 P Gr A 48 23. 520 -26. , 310 13.207 1.00 49. 17 A P

ANISOU 954 P Gr A 48 5051 8327 5306 -1268 1091 -1522 A P

ATOM 955 01P Gr A 48 22.944 -27. 221 12. 195 1. 00 50.80 A 0

ANISOU 955 01 Gr A 48 5248 8628 5427 -1439 1205 -1627 A 0

ATOM 956 02 P Gr A 48 23. 203 -24. 865 13. 163 1. 00 49. 28 A o

ANISOU 956 02P Gr A 48 4942 8454 5328 -1113 909 - 1507 A 0

ATOM 957 05* Gr A 48 23. 144 -26. 854 14.662 1. 00 56. 56 A 0

ANISOU 957 05* Gr A 48 6036 9224 6229 -1322 1172 -1563 A 0

ATOM 958 C5* Gr A 48 23.419 -28. 203 15.013 1. 00 55. 54 A C

ANISOU 958 C5* Gr A 48 6050 8965 6088 -1455 1349 -1573 A C

ATOM 959 C4* Gr A 48 22 .478 -28. 648 16. 115 1. 00 56. 34 A C

ANISOU 959 C4* Gr A 48 6146 9135 6126 -1551 1420 -1675 A C

ATOM 960 04* Gr A 48 22 . 774 -27 . 914 17. 329 1. 00 50. 62 A 0

ANISOU 960 04* Gr A 48 5419 8351 5465 -1415 1328 -1604 A o

ATOM 961 CI* Gr A 48 21. 572 -27. 465 17. 927 1. 00 55. 03 A c

ANISOU 961 CI* Gr A 48 5854 9097 5959 -1432 1283 -1715 A c

ATOM 962 N9 Gr A 48 21.497 -26. 013 17.786 1.00 50. 13 A N

ANISOU 962 N9 Gr A 48 5110 8567 5371 -1257 1097 -1680 A N

ATOM 963 C8 Gr A 48 22 . 275 - 25 . 214 16. 985 1. 00 45. 13 A C

ANISOU 963 C8 Gr A 48 4467 7880 4800 - 1128 986 -1579 A C

ATOM 964 N7 Gr A 48 21.977 -23. 947 17.067 1. 00 42 . 60 A N

ANISOU 964 N7 Gr A 48 4048 7652 4487 -986 833 -1570 A N

ATOM 965 C5 Gr A 48 20.934 -23. 902 17.981 1. 00 49. 51 A C

ANISOU 965 C5 Gr A 48 4852 8656 5303 -1013 843 - 1673 A C

ATOM 966 C4 Gr A 48 20.625 -2S . 167 18.434 1. 00 50. 14 A C

ANISOU 966 C4 Gr A 48 4993 8718 5338 -1187 1004 -1742 A C

ATOM 967 N3 Gr A 48 19.676 - 25 . 535 19. 324 1.00 51. 93 A N

ANISOU 967 N3 Gr A 48 5182 9051 5497 -1275 1065 - 1850 A N

ATOM 968 C2 Gr A 48 18.993 -24. 492 19.777 1. 00 51. 07 A C

ANISOU 968 C2 Gr A 48 4952 9084 5368 -1161 947 -1889 A c

ATOM 969 N2 Gr A 48 18.011 -24. , 680 20.669 1. 00 56. 79 A N

ANISOU 969 N2 Gr A 48 5617 9938 6023 -1227 988 -1998 A N

ATOM 970 Nl Gr A 48 19. 225 -23. 194 19. 388 1.00 47.85 A N

ANISOU 970 Nl Gr A 48 4482 8697 5001 -973 785 - 1824 A N

ATOM 971 C6 Gr A 48 20.197 -22 . 798 18.474 1. 00 47. 94 A c

ANISOU 971 C6 Gr A 48 4542 8594 5079 -892 721 -1713 A c

ATOM 972 06 Gr A 48 20. 328 -21. , 598 18. 188 1. 00 49. 60 A 0

ANISOU 972 06 Gr A 48 4707 8827 5314 -730 577 -1662 A 0

ATOM 973 C2* Gr A 48 20.436 -28. 203 17.227 1. 00 61. 59 A c

ANISOU 973 C2* Gr A 48 6623 10111 6668 -1622 1383 -1873 A c

ATOM 974 02* Gr A 48 20.191 -29. , 441 17.864 1. 00 70. 73 A 0

ANISOU 974 02* Gr A 48 7895 11206 7773 -1794 1555 -1934 A o

ATOM 975 C3* Gr A 48 21.010 -28. , 370 15.825 1. 00 59. 06 A c

ANISOU 975 C3* Gr A 48 6326 9752 6363 -1632 1391 -1832 A c

ATOM 976 03* Gr A 48 20.427 -29. , 472 15.143 1.00 61. 45 A o

ANISOU 976 03* Gr A 48 6656 10124 6568 -1840 1539 -1944 A 0

ATOM 977 P Cr A 49 19. 307 -29.212 14.031 1.00 56.92 A P

ANISOU 977 P Cr A 49 5910 9831 5887 -1920 1502 -2074 A P

ATOM 978 OlP Cr A 49 19.065 - 30 , , 486 13. 319 1.00 64. , 07 A 0

ANISOU 978 01P Cr A 49 6896 10741 6707 -2145 1675 -2160 A 0

ATOM 979 02P Cr A 49 19.689 -28. .002 13.270 1. , 00 62 . , 74 A 0

ANISOU 979 02P Cr A 49 6551 10608 6681 -1735 1330 -1994 A 0

ATOM 980 05* Cr A 49 18.020 -28. .854 14.910 1. .00 65 . .09 A 0

ANISOU 980 05* Cr A 49 6805 11087 6840 -1945 1468 -2195 A 0

ATOM 981 C5* Cr A 49 17. 556 -29. . 764 15.900 1. .00 65 .03 A c

ANISOU 981 C5* Cr A 49 6871 11062 6777 -2099 1605 -2271 A c

ATOM 982 C4* Cr A 49 16.426 -29. . 138 16.696 1.00 59. .96 A c

ANISOU 982 C4* Cr A 49 6069 10644 6070 -2075 1535 -2369 A c

ATOM 983 04* Cr A 49 16.952 -28 , . 137 17.603 1. .00 59. .20 A o

ANISOU 983 04* Cr A 49 5969 10446 6078 -1858 1405 -2261 A 0

ATOM 984 Cl* Cr A 49 16.067 -27 , .032 17.655 1. .00 60 , . 79 A c

ANISOU 984 CI* Cr A 49 5978 10884 6237 -1743 1267 -2320 A c

ATOM 985 Nl Cr A 49 16. 758 -25 , . 840 17.080 1. .00 58. . 18 A N 66888-CU2610B-P OV Appendix D

SAH_riboswitch_structure (3). txt

ANISOU 985 Nl Cr A 49 5615 10497 5995 -1519 1102 -2202 A N

ATOM 986 C2 Cr A 49 16.299 -24. .557 17. 396 1. 00 55. 48 A C

ANISOU 986 C2 Cr A 49 5146 10283 5653 -1334 947 -2202 A C

ATOM 987 02 Cr A 49 15.326 -24. .436 18. ISO 1. 00 55. 50 A 0

ANISOU 987 02 Cr A 49 5052 10452 5585 -1351 948 -2302 A 0

ATOM 988 N3 Cr A 49 16.935 -23. .483 16. 866 1. 00 50. 69 A N

ANISOU 988 N3 Cr A 49 4532 9611 5117 -1141 804 -2094 A N

ATOM 989 C4 Cr A 49 17.982 -23. .658 16. 057 1. 00 52. 38 A C

ANISOU 989 C4 Cr A 49 4846 9657 5401 -1136 810 -1992 A c

ATOM 990 N4 Cr A 49 18.577 -22. .570 15. 559 1.00 52. 04 A N

ANISOU 990 N4 Cr A 49 4799 9557 5418 -957 669 -1890 A N

ATOM 991 C5 Cr A 49 18.464 -24. .957 15. 723 1. 00 49. 09 A c

ANISOU 991 C5 Cr A 49 4546 9119 4988 -1314 964 -1990 A c

ATOM 992 C6 Cr A 49 17.829 -26.008 16.252 1.00 54.09 A c

ANISOU 992 C6 Cr A 49 5200 9803 5550 -1497 1107 -2095 A c

ATOM 993 C2* Cr A 49 14.815 -27. .436 16. 881 1. 00 65. 17 A c

ANISOU 993 C2* Cr A 49 6389 11731 6641 -1906 1320 -2485 A c

ATOM 994 02* Cr A 49 13.892 -28. ,078 17. 739 1.00 68. 80 A 0

ANISOU 994 02* Cr A 49 6823 12313 7004 -2068 1423 -2612 A 0

ATOM 995 C3* Cr A 49 15.413 -28. .385 15. 850 1.00 63. 92 A c

ANISOU 995 C3* Cr A 49 6350 11453 6484 -2045 1431 -2464 A c

ATOM 996 03* Cr A 49 14.447 -29.277 15. 313 1. 00 68. 88 A 0

ANISOU 996 03* Cr A 49 6925 12276 6968 -2283 1553 -2618 A 0

ATOM 997 P Gr A 50 13.666 -28. .852 13. 985 1. 00 86. 13 A P

ANISOU 997 P Gr A 50 8920 14750 9055 -2297 1484 -2702 A P

ATOM 998 OlP Gr A 50 12.895 -30. ,023 13. 512 1. 00 98. 38 A 0

ANISOU 998 OlP Gr A 50 10469 16447 10463 -2586 1647 -2850 A 0

ATOM 999 02 P Gr A 50 14.630 -28. ,187 13. 079 1. 00 91. 62 A 0

ANISOU 999 02P Gr A 50 9644 15316 9853 -2127 1377 -2569 A 0

ATOM 1000 05* Gr A 50 12.655 -27. ,740 14. 531 1. 00 86.93 A 0

ANISOU 1000 05* Gr A 50 8807 15117 9106 -2152 1345 -2764 A 0

ATOM 1001 C5* Gr A 50 11.972 -26. ,885 13. 625 1. 00 94. 52 A c

ANISOU 1001 C5* Gr A 50 9569 16346 9997 -2052 1221 -2808 A c

ATOM 1002 C4* Gr A 50 11.047 -25. ,945 14.376 1. 00101.05 A c

ANISOU 1002 C4* Gr A 50 10222 17396 10775 -1909 1111 -2865 A c

ATOM 1003 04* Gr A 50 11.693 -25. ,510 15. 602 1. 00 97. 92 A 0

ANISOU 1003 04* Gr A 50 9932 16774 10498 -1767 1070 -2767 A 0

ATOM 1004 CI* Gr A 50 11.720 -24. ,098 15. 639 1. 00 95. 40 A c

ANISOU 1004 CI* Gr A 50 9527 16496 10226 -1493 890 -2699 A c

ATOM 1005 N9 Gr A 50 13.022 -23. .659 15. 14S 1. 00 88. 31 A N

ANISOU 1005 N9 Gr A 50 8764 15328 9463 -1359 821 -2535 A N

ATOM 1006 C8 Gr A 50 14.064 -24.461 14. 745 1. 00 81. ,08 A c

ANISOU 1006 C8 Gr A 50 8016 14168 8621 -1465 911 -2457 A c

ATOM 1007 N7 Gr A 50 15.111 -23. .794 14. 346 1. 00 83. 56 A N

ANISOU 1007 N7 Gr A 50 8411 14293 9045 -1307 818 -2315 A N

ATOM 1008 C5 Gr A 50 14.739 -22, .463 14. 488 1. 00 80. ,03 A c

ANISOU 1008 C5 Gr A 50 7857 13957 8595 -1088 657 -2297 A c

ATOM 1009 C4 Gr A 50 13.456 -22. .363 14. 977 1. 00 82. 61 A c

ANISOU 1009 C4 Gr A 50 8030 14548 8810 -1107 657 -2430 A c

ATOM 1010 N3 Gr A 50 12.746 -21. .240 15. 249 1. 00 88. .23 A N

ANISOU 1010 N3 Gr A 50 8610 15432 9479 -918 530 -2457 A N

ATOM 1011 C2 Gr A 50 13.439 -20. .140 14. 984 1. 00 80. ,99 A c

ANISOU 1011 C2 Gr A 50 7744 14385 8643 -701 394 -2334 A c

ATOM 1012 N2 Gr A 50 12.885 -18. .936 15. 196 1. ,00 81. .20 A N

ANISOU 1012 N2 Gr A 50 7677 14538 8636 -486 262 -2339 A N

ATOM 1013 Nl Gr A 50 14.723 -20.140 14. 494 1. ,00 79. .67 A N

ANISOU 1013 Nl Gr A 50 7728 13956 8587 -682 382 -2198 A N

ATOM 1014 C6 Gr A 50 15.467 -21 .283 14. 210 1. ,00 82. .34 A C

ANISOU 1014 C6 Gr A 50 8185 14131 8971 -866 509 -2169 A C

ATOM 1015 06 Gr A 50 16.620 -21, .179 13. 770 1. ,00 81. .27 A 0

ANISOU 1015 06 Gr A 50 8171 13777 8931 -825 487 -2045 A 0

ATOM 1016 C2* Gr A 50 10.561 -23 .657 14.756 1.00100. .60 A c

ANISOU 1016 C2* Gr A 50 9962 17518 10744 -1468 825 -2809 A c 66888-CU2610B-PROV Appendix 0

SAH_ri boswi tch_structure (3). txt

ATOM 1017 02* Gr A 50 9.338 -23, ,780 15.456 1. 00102. 58 A o

ANISOU 1017 02* Gr A SO 10064 18038 10873 -1536 858 -2953 A o

ATOM 1018 C3* Gr A 50 10.691 -24. ,668 13. 624 1. 00102. 80 A c

ANISOU 1018 C3* Gr A 50 10276 17808 10974 -1684 935 -2846 A C

ATOM 1019 03* Gr A SO 9.467 -24.830 12. 926 1. 00100. 81 A o

ANISOU 1019 03* Gr A 50 9826 17923 10555 -1788 948 -2993 A o

ATOM 1020 P Cr A 51 9.401 -24.462 11.371 1. 00 93. 55 A P

ANISOU 1020 P Cr A 51 8813 17145 9587 -1741 873 -2983 A P

ATOM 1021 OlP Cr A 51 8.175 -25.071 10.810 1. 00112. 48 A o

ANISOU 1021 OlP Cr A 51 11034 19906 11796 -1943 946 -3155 A o

ATOM 1022 02P Cr A 51 10.717 -24, ,780 10. 777 1. 00 92. 87 A o

ANISOU 1022 02P Cr A 51 8922 16738 9625 -1757 902 -2854 A o

ATOM 1023 05* Cr A 51 9.233 -22, 873 11. 391 1. 00 85. 41 A o

ANISOU 1023 05* Cr A 51 7670 16202 8579 -1407 670 -2917 A o

ATOM 1024 C5* Cr A 51 8.153 -22. 289 12. 104 1. 00 96. 19 A C

ANISOU 1024 C5* Cr A 51 8866 17829 9855 -1305 612 -3005 A C

ATOM 1025 C4* Cr A 51 8.308 -20. 782 12. 130 1. 00 94. 44 A C

ANISOU 1025 C4* Cr A 51 8612 17585 9686 -969 427 -2907 A C

ATOM 1026 04* Cr A 51 9.407 -20. 422 13. 004 1. 00 83. 20 A o

ANISOU 1026 04* Cr A 51 7382 15802 8428 -857 400 -2772 A o

ATOM 1027 CI* Cr A 51 10.154 -19. 379 12. 405 1. 00 81. 90 A c

ANISOU 1027 CI* Cr A 51 7285 15490 8345 -633 264 -2636 A c

ATOM 1028 Nl Cr A 51 11.460 -19. ,935 11. 961 1. 00 85. 28 A N

ANISOU 1028 Nl Cr A 51 7904 15606 8894 -732 320 -2526 A N

ATOM 1029 C2 cr A 51 12.430 -19. ,080 11. 428 1. 00 82. 96 A c

ANISOU 1029 C2 Cr A 51 7713 15112 8696 -558 210 -2380 A c

ATOM 1030 02 Cr A 51 12.186 -17. ,871 11. 331 1.00 80. 12 A o

ANISOU 1030 02 Cr A 51 7302 14821 8321 -325 70 -2344 A o

ATOM 1031 N3 Cr A 51 13.616 -19, ,602 11. 029 1. 00 79. 39 A N

ANISOU 1031 N3 cr A 51 7422 14396 8347 -647 263 -2283 A N

ATOM 1032 C4 Cr A 51 13.847 -20.910 11.147 1. 00 82. 72 A C

ANISOU 1032 C4 Cr A 51 7912 14741 8778 -884 420 -2323 A C

ATOM 1033 N4 cr A 51 15.032 -21. ,379 10. 741 1. 00 79. 47 A N

ANISOU 1033 N4 Cr A 51 7658 14074 8465 -947 469 -2222 A N

ATOM 1034 C5 Cr A 51 12.870 -21.796 11. 688 1. 00 84. 65 A C

ANISOU 1034 C5 Cr A 51 8072 15169 8924 -1067 537 -2468 A C

ATOM 1035 C6 cr A 51 11.704 -21. ,272 12. 078 1. 00 84. 03 A c

ANISOU 1035 C6 Cr A 51 7824 15362 8743 -991 481 -2567 A C

ATOM 1036 C2* Cr A 51 9.314 -18.856 11. 248 1. 00 91. 38 A c

ANISOU 1036 C2* Cr A 51 8304 16998 9417 -545 180 -2692 A C

ATOM 1037 02* Cr A 51 8.342 -17, ,942 11. 711 1. 00 95. 04 A o

ANISOU 1037 02* Cr A 51 8619 17696 9796 -348 85 -2747 A o

ATOM 1038 C3* Cr A 51 8.683 -20.162 10. 793 1. 00 93. 80 A C

ANISOU 1038 C3* Cr A 51 8522 17504 9613 -842 325 -2827 A C

ATOM 1039 03* Cr A 51 7.522 -19, ,946 10. 010 1. 00 88. 63 A o

ANISOU 1039 03* cr A 51 7645 17240 8793 -824 282 -2935 A o

ATOM 1040 P Ur A 52 7.585 -20.192 8. 432 1. 00137. 55 A P

ANISOU 1040 P ur A 52 13798 23537 14929 -902 279 -2935 A P

ATOM 1041 OlP Ur A 52 6.193 -20, .283 7. 935 1. 00138. 63 A 0

ANISOU 1041 OlP Ur A 52 13681 24127 14867 -955 277 -3086 A 0

ATOM 1042 02P Ur A 52 8.530 -21, ,305 8. 195 1. 00132. 51 A 0

ANISOU 1042 02 P Ur A 52 13339 22632 14377 -1139 412 -2899 A 0

ATOM 1043 05* Ur A 52 8.258 -18, .848 7. 883 1. 00128. 81 A 0

ANISOU 1043 05* ur A 52 12755 22284 13903 -597 107 -2782 A 0

ATOM 1044 C5* Ur A 52 7.604 -17.601 8.080 1. 00125. 45 A C

ANISOU 1044 C5* Ur A 52 12215 22029 13421 -313 -37 -2777 A c

ATOM 1045 C4* Ur A 52 8.521 -16.436 7. 751 1. 00122. 11 A C

ANISOU 1045 C4* Ur A 52 11933 21358 13105 -56 -174 -2612 A c

ATOM 1046 04* Ur A 52 9.646 -16.416 8. 666 1. ,00120. ,07 A . o

ANISOU 1046 04* Ur A 52 11888 20719 13015 -50 -153 -2506 A 0

ATOM 1047 Cl* Ur A 52 10.793 -15 .929 7.991 1.00120. .81 A C

ANISOU 1047 CI* Ur A 52 12142 20548 13213 34 -218 -2359 A C

ATOM 1048 Nl Ur A 52 11.846 -16 .986 7. ,988 1. ,00120. ,17 A N 66888-CU26108-P OV Appendix D

SAH_ri bosw tch_s.tructure (3) . txt

ANISOU 1048 Nl Ur A 52 12213 20204 13243 -191 -97 -2314 A N

ATOM 1049 C2 Ur A 52 13.166 -16.618 7. 835 1. 00112 , .40 A C

ANISOU 1049 C2 Ur A 52 11417 18897 12393 -128 -137 -2164 A C

ATOM 1050 02 ur A 52 13.523 -15.461 7. 701 1. 00106. .40 A 0

ANISOU 1050 02 Ur A 52 10715 18047 11667 89 -265 -2067 A 0

ATOM 1051 N3 Ur A 52 14.065 -17. 656 7. 843 1.00113, ,21 A N

ANISOU 1051 N3 Ur A 52 11643 18788 12583 -328 -17 -2130 A N

ATOM 1052 C4 Ur A 52 13.779 -19.001 7. 987 1. 00116. .64 A C

ANISOU 1052 C4 Ur A 52 12054 19279 12983 -580 140 -2229 A C

ATOM 1053 04 Ur A 52 14.689 -19. 825 7. 977 1. 00113. .55 A 0

ANISOU 1053 04 Ur A 52 11800 18669 12676 -723 239 -2180 A 0

ATOM 1054 C5 Ur A 52 12.381 -19. 307 8.141 1. 00118. .99 A c

ANISOU 1054 C5 Ur A 52 12164 19910 13137 -651 175 -2386 A c

ATOM 1055 C6 Ur A 52 11.487 -18. 311 8. 136 1. 00118, .76 A c

ANISOU 1055 C6 Ur A 52 11991 20112 13020 -458 57 -2423 A c

ATOM 1056 C2* Ur A 52 10.341 -15. 530 6. 590 1. 00121, .06 A c

ANISOU 1056 C2* Ur A 52 12061 20796 13138 107 -294 -2369 A c

ATOM 1057 02* Ur A 52 9.944 -14. 173 6. 579 1. 00116, .99 A 0

ANISOU 1057 02* Ur A 52 11509 20364 12578 406 -444 -2329 A 0

ATOM 1058 C3* Ur A 52 9.169 -16. 479 6. 376 1. 00120, .09 A c

ANISOU 1058 C3* ur A 52 11736 21025 12868 -89 -198 -2538 A c

ATOM 1059 03* Ur A 52 8.286 -15. 988 5. 380 1. 00122. .16 A 0

ANISOU 1059 03* Ur A 52 11822 21610 12983 16 -281 -2587 A 0

ATOM 1060 P Cr A 53 8.547 -16.371 3. 849 1. 00 78, .87 A P

ANISOU 1060 P Cr A 53 6328 16179 7461 -98 -271 -2571 A P

ATOM 1061 01P Cr A 53 7.299 -16. 102 3. 101 1. 00 83 .27 A 0

ANISOU 1061 OlP Cr A 53 6649 17162 7829 -35 -327 -2670 A 0

ATOM 1062 02 P Cr A 53 9.152 -17.721 3. 816 1.00 73, .18 A 0

ANISOU 1062 02 P Cr A 53 5704 15298 6803 -408 -111 -2596 A 0

ATOM 1063 05* Cr A 53 9.664 -15. 321 3. 392 1. 00 74 .04 A 0

ANISOU 1063 05* Cr A 53 5898 15269 6965 116 -393 -2393 A 0

ATOM 1064 C5* Cr A 53 9.380 -13. 928 3. 427 1. 00 76 .93 A c

ANISOU 1064 C5* Cr A 53 6250 15683 7299 433 -548 -2333 A c

ATOM 1065 C4* Cr A 53 10.648 -13. 109 3. 274 1. 00 78 .95 A c

ANISOU 1065 C4* Cr A 53 6731 15577 7689 S74 -630 -2163 A c

ATOM 1066 04* Cr A 53 11.573 -13. 436 4. 342 1. 00 77 .85 A 0

ANISOU 1066 04* Cr A 53 6757 15118 7702 491 -564 -2109 A 0

ATOM 1067 CI* Cr A 53 12.899 -13. 393 3.848 1. 00 75 .56 A c

ANISOU 1067 CI* Cr A 53 6654 14522 7532 454 -570 -1980 A c

ATOM 1068 Nl Cr A 53 13.487 -14. 760 3. 923 1. 00 68, .58 A N

ANISOU 1068 Nl Cr A 53 5821 13516 6720 170 -417 -2005 A N

ATOM 1069 C2 Cr A 53 14.873 -14. 912 3. 843 1. 00 64 .10 A c

ANISOU 1069 C2 Cr A 53 5444 12622 6291 112 -393 -1885 A c

ATOM 1070 02 Cr A S3 15.580 -13. 906 3. 715 1.00 62 .70 A 0

ANISOU 1070 02 Cr A 53 5384 12268 6171 280 -499 -1765 A 0

ATOM 1071 N3 Cr A 53 15.402 -16. 159 3. 909 1. 00 59 .93 A N

ANISOU 1071 N3 Cr A 53 4969 11983 5820 -126 -251 -1905 A N

ATOM 1072 C4 Cr A 53 14.601 -17. 216 4.047 1. ,00 64 .60 A c

ANISOU 1072 C4 Cr A 53 5448 12762 6336 -314 -134 -2039 A c

ATOM 1073 N4 Cr A 53 15.167 -18. 426 4. 108 1. 00 64 .84 A N

ANISOU 1073 N4 Cr A 53 5558 12656 6421 -539 11 -2052 A N

ATOM 1074 C5 Cr A 53 13.184 -17. ,081 4. 130 1. ,00 70 .41 A c

ANISOU 1074 C5 Cr A 53 5986 .13839 6928 -280 -156 -2167 A c

ATOM 1075 C6 Cr A 53 12.675 -15. 847 4. 063 1. ,00 72 .75 A c

ANISOU 1075 C6 Cr A 53 6216 14257 7170 -30 -300 -2144 A c

ATOM 1076 C2* Cr A 53 12.816 -12. 866 2. 419 1. ,00 75 .39 A c

ANISOU 1076 C2* Cr A 53 6599 14612 7435 541 -657 -1942 A c

ATOM 1077 02* Cr A 53 12.888 -11. 455 2. 412 1. .00 80.59 A 0

ANISOU 1077 02* Cr A 53 7329 15206 8085 824 -802 -1852 A 0

ATOM 1078 C3* Cr A 53 11.442 -13. 378 2. 006 1. .00 73 .45 A c

ANISOU 1078 C3* Cr A 53 6112 14770 7024 473 -623 -2093 A c

ATOM 1079 03* Cr A 53 10.917 -12. 633 0. 922 1. .00 76.34 A 0

ANISOU 1079 03* Cr A 53 6390 15340 . 7274 632 -733 -2082 A 0 66888-CU2610B-PROV Appendix 0

SAH_ri boswi tch_structure (3) . txt

ATOM 1080 P ΑΓ A 54 10.976 -13, .254 -0. 549 1. 00102. ,63 A P

ANISOU 1080 P Ar A 54 9663 18790 10542 469 -699 -2100 A P

ATOM 1081 OlP Ar A 54 10.214 -12, .358 -1. 447 1. 00105, ,83 A 0

ANISOU 1081 OlP ΑΓ A 54 9952 19452 10805 677 -825 -2098 A 0

ATOM 1082 02 P Ar A 54 10.611 -14. .685 -0. 447 1. 00 93. ,09 A o

ANISOU 1082 02 P ΑΓ A 54 8357 17710 9304 167 -543 -2228 A o

ATOM 1083 05* ΑΓ A 54 12.532 -13. ,168 -0. 918 1. 00 93. 62 A o

ANISOU 1083 05* Ar A 54 8759 17256 9557 430 -700 -1952 A o

ATOM 1084 C5* ΑΓ A 54 13.182 -11. ,906 -1. 015 1. 00 96.88 A C

ANISOU 1084 C5* Ar A 54 9321 17467 10022 664 -830 -1814 A C

ATOM 1085 C4* Ar A 54 14.666 -12. .087 -1. 282 1. 00 99. 73 A c

ANISOU 1085 C4* Ar A 54 988S 17480 10527 563 -800 -1695 A C

ATOM 1086 04* Ar A 54 15.295 -12.714 -0. 135 1. 00 92. 49 A 0

ANISOU 1086 04* Ar A 54 9060 16347 9736 441 -703 -1690 A 0

ATOM 1087 CI* Ar A 54 16.272 -13. 643 -0. 566 1. 00 83. 13 A c

ANISOU 1087 CI* Ar A 54 7962 14987 8636 228 -602 -1657 A c

ATOM 1088 N9 Ar A 54 15.872 -14. ,978 -0. 129 1. 00 83. 13 A N

ANISOU 1088 N9 Ar A 54 7881 15077 8627 1 -452 -1774 A N

ATOM 1089 C8 Ar A 54 14.610 -15. 405 0. 177 1. 00 83. 42 A c

ANISOU 1089 C8 Ar A 54 7742 15402 8552 -49 -411 -1914 A c

ATOM 1090 N7 Ar A 54 14.551 -16. ,664 0. 542 1. 00 80. 42 A N

ANISOU 1090 N7 Ar A 54 7346 15026 8185 -283 -261 -1996 A N

ATOM 1091 C5 Ar A 54 15.866 -17. 093 0. 470 1. 00 77. 19 A C

ANISOU 1091 C5 Ar A 54 7113 14310 7906 -376 -202 -1900 A c

ATOM 1092 C4 Ar A 54 16.693 -16. 066 0. 057 1. 00 77. 57 A c

ANISOU 1092 C4 Ar A 54 7271 14186 8017 -207 -319 -1765 A c

ATOM 1093 N3 ^•Ar A 54 18.022 -16. 123 -0. 123 1. 00 78. 51 A N

ANISOU 1093 N3 Ar A 54 7554 14021 8253 -239 -304 -1649 A N

ATOM 1094 C2 Ar A 54 18.484 -17. 341 0. 154 1. 00 75. 20 A C

ANISOU 1094 C2 Ar A 54 7187 13494 7892 -443 -156 -1676 A C

ATOM 1095 Nl Ar A 54 17.811 -18. 425 0. 560 1.00 78.45 A N

ANISOU 1095 Nl Ar A 54 7525 14024 8257 -616 -29 -1798 A N

ATOM 1096 C6 Ar A 54 16.476 -18. ,336 0. 731 1. 00 74. 53 A C

ANISOU 1096. C6 Ar A 54 6863 13817 7639 -598 -47 -1916 A C

ATOM 1097 N6 Ar A 54 15.801 -19. ,416 1. 137 1. 00 79. 83 A N

ANISOU 1097 N6 Ar A 54 7465 14612 8254 -788 84 -2042 A N

ATOM 1098 C2* Ar A 54 16.387 -13. 506 -2. 083 1. 00 85. 40 A C

ANISOU 1098 C2* Ar A 54 8232 15354 8862 216 -645 -1628 A C

ATOM 1099 02* Ar A 54 17.412 -12. ,589 -2. 415 1. 00 85. 11 A o

ANISOU 1099 02* Ar A 54 8360 15080 8896 340 -737 -1485 A o

ATOM 1100 C3* Ar A 54 15.003 -12. ,989 -2. 461 1. 00 97. 91 A C

ANISOU 1100 C3* Ar A 54 9634 17283 10284 350 -724 -1711 A C

ATOM 1101 03* Ar A 54 15.042 -12. ,229 -3. 662 1. 00104. ,28 A 0

ANISOU 1101 03* Ar A 54 10448 18148 11025 470 -829 -1649 A o

1 fcK

ATOM 1102 P Gr B 1 42.061 25. ,266 20. 046 1. 00116.86 A P

ANISOU 1102 P Gr B 1 14939 14926 14537 -93 580 -503 A P

ATOM 1103 OlP Gr B 1 42.897 24, .813 18. 912 1. 00114. ,76 A 0

ANISOU 1103 OlP Gr B 1 14703 14639 14260 -46 616 -489 A o

ATOM 1104 02P Gr B 1 40.679 25, ,739 19. 807 1. 00 99. .28 A o

ANISOU 1104 02P Gr B 1 12777 12640 12305 -110 576 -458 A o

ATOM 1105 05* Gr B 1 42.002 24, .104 21.145 1. 00102, ,63 A o

ANISOU 1105 05* Gr B 1 13115 13193 12687 -69 480 -507 A o

ATOM 1106 C5* Gr B 1 42.924 23, .020 21. 094 1. 00 97, .81 A C

ANISOU 1106 C5* Gr B 1 12494 12625 12043 -18 445 -514 A c

ATOM 1107 C4* Gr B 1 43.047 22, .349 22. 451 1. 00 97, .16 A c

ANISOU 1107 C4* Gr B 1 12363 12622 11932 -7 372 -539 A c

ATOM 1108 04* Gr B 1 43.483 23, .330 23. 427 1. ,00103, .59 A o

ANISOU 1108 04* Gr B 1 13082 13488 12790 -52 400 -612 A o

ATOM 1109 C3* Gr B 1 41.754 21, .773 23. 014 1. .00 83, .13 A c

ANISOU 1109 C3* Gr B 1 10638 10833 10116 -3 303 -487 A C

ATOM 1110 03* Gr B 1 41.597 20, .421 22. 607 1. ,00 77 .19 A o

ANISOU 1110 03* Gr B 1 9950 10064 9314 52 246 -435 A o 66888-CU2610B-PROV Appendix 0

SAH_ri boswi tch_structure (3). txt

ATOM 1111 C2* 6r B 1 41.997 21.867 24. 515 1.00 74. ,27 A C

ANISOU 1111 C2* Gr B 1 9439 9793 8988 -13 272 535 A c

ATOM 1112 02* Gr B 1 42.823 20.822 24. 990 1.00 72. 30 A 0

ANISOU 1112 02* Gr B 1 9166 9605 8697 40 225 550 A o

ATOM 1113 Cl* Gr B 1 42.725 23.202 24. 614 1.00 85. 02 A c

ANISOU 1113 Cl* Gr B 1 10719 11172 10412 -60 343 609 A C

ATOM 1114 N9 Gr B 1 41.820 24.343 24. 719 1.00 80. 08 A N

ANISOU 1114 N9 Gr B 1 10096 10507 9824 -116 379 607 A N

ATOM 1115 C8 Gr B 1 41.603 25.326 23. 783 1.00 88. 46 A C

ANISOU 1115 C8 Gr B 1 11180 11498 10932 -152 452 599 A C

ATOM 1116 N7 Gr B 1 40.730 26.218 24. 161 1.00 79. 71 A N

ANISOU 1116 N7 Gr B 1 10070 10368 9846 -195 467 599 A N

ATOM 1117 C5 Gr B 1 40.342 25.800 25. 427 1.00 83. 15 A C

ANISOU 1117 C5 Gr B 1 10480 10864 10249 -189 400 607 A C

ATOM 1118 C4 Gr B 1 41.004 24.646 25. 783 1.00 78. 77 A c

ANISOU 1118 C4 Gr B 1 9914 10365 9650 -138 347 - 610 A C

ATOM 1119 Nl Gr B 1 39.323 25.625 27. 507 1.00 84.42 A N

ANISOU 1119 Nl Gr B 1 10605 11105 10365 -190 316 - 613 A N

ATOM 1120 C2 Gr B 1 40.033 24.477 27. 771 1.00 85. 96 A C

ANISOU 1120 C2 Gr B 1 10794 11351 10517 -137 270 613 A c

ATOM 1121 N3 Gr B 1 40.902 23.933 26. 930 1.00 79. 89 A N

ANISOU 1121 N3 Gr B 1 10036 10572 9746 -109 281 - 613 A N

ATOM 1122 C6 Gr B 1 39.417 26.369 26. 333 1.00 85. 65 A C

ANISOU 1122 C6 Gr B 1 10783 11191 10567 -220 384 - 610 A c

ATOM 1123 06 Gr B 1 38.733 27.393 26. 192 1.00 79. 44 A 0

ANISOU 1123 06 Gr B 1 10005 10362 9815 -263 423 609 A 0

ATOM 1124 N2 Gr B 1 39.809 23.897 28. 959 1.00 88. 47 A N

ANISOU 1124 N2 Gr B 1 11097 11730 10788 -107 214 - 611 A N

ATOM 1125 P Gr B 2 40.237 19.953 21. 903 1.00 60. 95 A P

ANISOU 1125 P Gr B 2 7990 7927 7240 62 213 362 A P

ATOM 1126 OlP Gr B 2 39.669 21.113 21. 178 1.00 54. 61 A 0

ANISOU 1126 OlP Gr B 2 7209 7066 6474 24 271 357 A 0

ATOM 1127 02P Gr B 2 40.514 18.688 21. 188 1.00 56. 74 A o

ANISOU 1127 02P Gr B 2 7513 7375 6670 122 172 329 A 0

ATOM 1128 05* Gr B 2 39.288 19.594 23. 141 1.00 52. 22 A 0

ANISOU 1128 05* Gr B 2 6880 6844 6119 49 1S7 341 A 0

ATOM 1129 C5* Gr B 2 39.493 18.396 23. 886 1.00 49. 00 A c

ANISOU 1129 C5* Gr B 2 6471 6478 5670 90 98 326 A c

ATOM 1130 C4* Gr B 2 38.769 18.447 25. 221 1.00 40. 63 A c

ANISOU 1130 C4* Gr B 2 5385 5451 4601 72 71 319 A c

ATOM 1131 04* Gr B 2 39.242 19.585 25. 987 1.00 46. 00 A 0

ANISOU 1131 04* Gr B 2 5987 6190 5303 37 108 382 A 0

ATOM 1132 Cl* Gr B 2 38.140 20.253 26. 568 1.00 42. ,53 A c

ANISOU 1132 Cl* Gr B 2 5545 5736 4879 -5 112 368 A c

ATOM 1133 N9 Gr B 2 37.887 21.466 25. 803 1.00 41. 53 A N

ANISOU 1133 N9 Gr B 2 5419 5562 4799 -53 168 384 A N

ATOM 1134 C8 Gr B 2 38.588 21.919 24. 712 1.00 50. ,84 A c

ANISOU 1134 C8 Gr B 2 6602 6712 6003 -56 216 405 A c

ATOM 1135 N7 Gr B 2 38.130 23.036 24. 225 1.00 46. ,86 A N

ANISOU 1135 N7 Gr B 2 6104 6163 5537 -98 267 411 A N

ATOM 1136 C5 Gr B 2 37.053 23.340 25. 044 1.00 43. ,41 A C

ANISOU 1136 C5 Gr B 2 5665 5728 5101 -126 246 396 A C

ATOM 1137 C4 Gr B 2 36.887 22.384 26. 020 1.00 40, .29 A C

ANISOU 1137 C4 Gr B 2 5264 5378 4667 -99 187 378 A c

ATOM 1138 N3 Gr B 2 35.952 22.331 26. 999 1.00 38. .20 A N

ANISOU 1138 N3 Gr B 2 4995 5128 4390 -110 158 357 A N

ATOM 1139 C2 Gr B 2 35.127 23.368 26. 946 1.00 34. .80 A C

ANISOU 1139 C2 Gr B 2 4566 4665 3990 -155 187 ^•358 A c

ATOM 1140 N2 Gr B 2 34.136 23.478 27. 840 1.00 33. .27 A N

ANISOU 1140 N2 Gr B 2 4369 4482 3791 -171 167 ^■338 A N

ATOM 1141 Nl Gr 8 2 35.212 24.371 26. Oil 1.00 35, ,83 A N

ANISOU 1141 Nl Gr B 2 4704 4750 4159 -185 242 ^•376 A N

ATOM 1142 C6 Gr B 2 36.167 24.438 25. 000 1.00 44, .47 A C 66888-CU2610B-P OV Appendix D

SAH_ri boswi tch_structure C3).txt

ANISOU 1142 C6 Gr B 2 5805 5825 5266 -172 278 394 A C

ATOM 1143 06 Gr B 2 36.169 25.381 24. 200 1. 00 52. 23 A 0

ANISOU 1143 06 Gr B 2 6799 6762 6283 -195 336 404 A 0

ATOM 1144 C2* Gr B 2 36.978 19.274 26. 492 1. 00 42. 05 A C

ANISOU 1144 C2* Gr B 2 5554 5623 4799 11 66 293 A C

ATOM 1145 02* Gr B 2 37.048 18.347 27. 5S7 1. 00 42. 09 A 0

ANISOU 1145 02* Gr B 2 5551 5677 4763 49 23 276 A 0

ATOM 1146 C3* Gr B 2 37.260 18.632 25. 141 1. 00 42. 57 A C

ANISOU 1146 C3* Gr B 2 5677 5635 4864 40 61 270 A C

ATOM 1147 03* Gr B 2 36.600 17.381 25. 034 1. 00 41. 81 A 0

ANISOU 1147 03* Gr B 2 5640 5499 4748 72 9 212 A 0

ATOM 1148 P Ar B 3 35.205 17.281 24. 256 1. 00 50. 75 A P

ANISOU 1148 P Ar B 3 6837 6541 5906 S4 -6 - 164 A P

ATOM 1149 01P Ar B 3 34.778 15.865 24. 276 1. 00 45. 50 A 0

ANISOU 1149 OlP Ar B 3 6218 5844 5226 90 -61 115 A 0

ATOM 1150 02P Ar B 3 35.357 17.985 22. 963 1. 00 58. 71 A 0

ANISOU 1150 02P Ar B 3 7870 7506 6932 47 29 180 A 0

ATOM 1151 05* Ar B 3 34.204 18.140 25. 162 1. 00 46. 11 A 0

ANISOU 1151 05* Ar B 3 6220 5962 5338 4 7 - 161 A 0

ATOM 1152 C5* Ar B 3 33.857 17.701 26. 469 1. 00 44. 65 A C

ANISOU 1152 C5* Ar 8 3 6013 5817 5137 7 -15 142 A C

ATOM 1153 C4* Ar B 3 32.820 18.617 27. 096 1. 00 38. 12 A C

ANISOU 1153 C4* Ar B 3 5166 4987 4332 -40 3 139 A C

ATOM 1154 04* Ar B 3 33.365 19.951 27. 255 1. 00 42. 47 A 0

ANISOU 1154 04* Ar B 3 5665 5579 4894 -71 48 196 A 0

ATOM 1155 Cl* Ar 8 3 32.333 20.905 27. 076 1. 00 36. 81 A C

ANISOU 1155 Cl* Ar B 3 4954 4822 4209 -117 70 192 A C

ATOM 1156 N9 Ar B 3 32.646 21.737 25. 920 1. 00 39. 69 A N

ANISOU 1156 N9 Ar B 3 5332 5149 4598 -132 108 218 A N

ATOM 1157 C8 Ar B 3 33.540 21.468 24. 921 1. 00 43. 94 A C

ANISOU 1157 C8 Ar B 3 5890 5672 5132 -106 119 229 A C

ATOM 1158 N7 Ar B 3 33.606 22.407 24. 007 1. 00 42. 84 A N

ANISOU 1158 N7 Ar B 3 5764 5497 5017 -123 165 246 A N

ATOM 1159 C5 Ar B 3 32.691 23.355 24. 435 1. 00 36. 89 A C

ANISOU 1159 C5 Ar B 3 4998 4733 4285 -166 183 249 A C

ATOM 1160 C4 Ar B 3 32.090 22.957 25. 613 1.00 38. 49 A c

ANISOU 1160 C4 Ar B 3 5179 4970 4477 -172 147 232 A c

ATOM 1161 N3 Ar B 3 31.158 23.626 26. 310 1. 00 36. 04 A N

ANISOU 1161 N3 Ar B 3 4851 4662 4179 -207 152 229 A N

ATOM 1162 C2 Ar B 3 30.857 24.777 25. 713 1. 00 34. 69 A C

ANISOU 1162 C2 Ar B 3 4687 4456 4036 -236 195 247 A C

ATOM 1163 Nl Ar B 3 31.353 25.290 24. 582 1. 00 34. 24 A N

ANISOU 1163 Nl Ar B 3 4655 4362 3994 -233 234 262 A N

ATOM 1164 C6 Ar B 3 32.287 24.595 23. 903 1.00 34. 76 A C

ANISOU 1164 C6 Ar B 3 4736 4425 4044 -197 231 262 A C

ATOM 1165 N6 Ar B 3 32.781 25.108 22. 772 1. 00 43. 55 A N

ANISOU 1165 N6 Ar B 3 5876 5501 5170 -189 278 273 A N

ATOM 1166 C2* Ar B 3 31.037 20.122 26. 900 1. ,00 35. 05 A C

ANISOU 1166 C2* Ar B 3 4782 4538 3996 -114 33 ^•130 A C

ATOM 1167 02* Ar B 3 30.434 19.901 28. 159 1. .00 34. 73 A 0

ANISOU 1167 02* Ar B 3 4720 4530 3946 -119 21 107 A 0

ATOM 1168 C3* Ar B 3 31.565 18.841 26. 268 1. ,00 35. 78 A C

ANISOU 1168 C3* Ar B 3 4914 4609 4072 -68 -0 109 A C

ATOM 1169 03* Ar B 3 30.656 17.764 26. 427 1. ,00 33.02 A 0

ANISOU 1169 03* Ar B 3 4600 4217 3729 -55 -40 -55 A 0

ATOM 1170 P cr B 4 29.814 17.265 25. 162 1. ,00 37. 03 A P

ANISOU 1170 P Cr B 4 5169 4633 4268 -51 -69 -29 A P

ATOM 1171 OlP Cr B 4 29.169 15.982 25. 521 1. .00 39. 24 A 0

ANISOU 1171 OlP Cr B 4 5472 4879 4559 -34 -109 19 A 0

ATOM 1172 02P Cr B 4 30.687 17.349 23. 970 1. .00 38. 73 A 0

ANISOU 1172 02P Cr B 4 5408 4834 4472 -25 -63 -55 A 0

ATOM 1173 05* Cr B 4 28.687 18.391 25. 022 1. .00 40. 59 A 0

ANISOU 1173 05* Cr B 4 5616 5055 4753 -97 -50 -34 A 0 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure (3). txt

ATOM 1174 C5* Cr B 4 27.769 18.604 26. 084 1, .00 36.92 A C

ANISOU 1174 C5* Cr B 4 5123 4602 4302 -127 -46 -14 A c

ATOM 1175 C4* Cr B 4 27.066 19.939 25. 933 1, .00 33. 78 A c

ANISOU 1175 C4* Cr B 4 4713' 4194 3925 -167 -17 -35 A c

ATOM 1176 04* Cr B 4 28.026 21.022 26. 041 1. ,00 37. 77 A o

ANISOU 1176 04* Cr B 4 5186 4751 4414 -178 27 -81 A o

ATOM 1177 CI* Cr B 4 27.606 22.092 25. 213 1. 00 32. 85 A c

ANISOU 1177 CI* Cr B 4 4579 4090 3811 -199 53 100 A c

ATOM 1178 Nl Cr B 4 28.605 22.296 24. 127 1. 00 32. 80 A N

ANISOU 1178 Nl Cr B 4 4596 4073 3796 -177 74 125 A N

ATOM 1179 C2 Cr B 4 28.622 23.514 23. 444 1. 00 29. 22 A c

ANISOU 1179 C2 Cr B 4 4150 3598 3354 -193 121 150 A c

ATOM 1180 02 Cr B 4 27.812 24.390 23. 766 1. 00 30. 31 A o

ANISOU 1180 02 Cr B 4 4277 3730 3510' -225 137 154 A o

ATOM 1181 N3 Cr B 4 29.528 23.700 22. 453 1. 00 35. 35 A N

ANISOU 1181 N3 Cr B 4 4948 4360 4122 -169 150 167 A N

ATOM 1182 C4 Cr B 4 30.384 22.727 22. 140 1.00 34. 67 A C

ANISOU 1182 C4 Cr B 4 4872 4283 4015 -132 130 163 A c

ATOM 1183 N4 Cr B 4 31.258 22.957 21. 155 1. 00 35. 63 A N

ANISOU 1183 N4 Cr B 4 5015 4391 4130 -108 165 179 A N

ATOM 1184 C5 Cr B 4 30.380 21.475 22. 824 1. 00 33. 21 A C

ANISOU 1184 C5 Cr B 4 4681 4122 3817 -115 78 141 A C

ATOM 1185 C6 Cr B 4 29.483 21.304 23. 800 1. 00 33. 36 A C

ANISOU 1185 C6 Cr B 4 4681 4151 3846 -138 54 120 A C

ATOM 1186 C2* Cr B 4 26.236 21.697 24. 672 1. 00 34. 30 A C

ANISOU 1186 C2* Cr B 4 4804 4207 4023 -200 17 -67 A C

ATOM 1187 02* Cr B 4 25.225 22.056 25. 592 1. 00 34. 36 A o

ANISOU 1187 02* Cr B 4 4784 4224 4048 · -233 20 -54 A o

ATOM 1188 C3* Cr B 4 26.424 20.190 24. 579 1.00 35. 05 A C

ANISOU 1188 C3* Cr B 4 4921 4284 4112 -166 -28 -38 A C

ATOM 1189 03* Cr B 4 25.189 19.506 24. 453 1. 00 46. 21 A o

ANISOU 1189 03* Cr B 4 6355 5641 5559 -169 -67 -6 A o

ATOM 1190 P Gr B 5 24.780 18.925 23. 020 1. 00 49. 01 A P

ANISOU 1190 P Gr B 5 6767 5921 5934 -138 -109 -6 A P

ATOM 1191 OlP Gr B 5 23.645 17.996 23. 217 1. 00 52. 82 A o

ANISOU 1191 OlP Gr B 5 7254 6356 6460 -143 -152 23 A o

ATOM 1192 02 P Gr B 5 26.016 18.459 22. 351 1. 00 40. 41 A o

ANISOU 1192 02 P Gr B 5 5703 4841 4812 -97 -112 -18 A o

ATOM 1193 05* Gr B 5 24.264 20.223 22. 242 1.00 38. 22 A o

ANISOU 1193 05* Gr B 5 5416 4533 4573 -148 -87 -33 A o

ATOM 1194 C5* Gr B 5 23.198 20.992 22. 783 1. 00 37. 43 A c

ANISOU 1194 C5* Gr B 5 5291 4431 4497 -187 -75 -31 A c

ATOM 1195 C4* Gr B 5 23.107 22.346 22. 102 1. 00 36. 15 A c

ANISOU 1195 C4* Gr B 5 5146 4263 4328 -190 -40 -59 A c

ATOM 1196 04* Gr B 5 24.327 23.094 22. 334 1. 00 36. 88 A o

ANISOU 1196 04* Gr B 5 5219 4404 4391 -197 15 -80 A o

ATOM 1197 CI* Gr B 5 24.593 23.915 21. 211 1. 00 32. 17 A c

ANISOU 1197 CI* Gr B 5 4659 3780 3783 -177 45 101 A c

ATOM 1198 N9 Gr B 5 25.891 23.551 20. 652 1. 00 27. 89 A N

ANISOU 1198 N9 Gr B 5 4133 3248 3215 -145 60 109 A N

ATOM 1199 C8 Gr B 5 26.634 22.428 20. 922 1.00 29. 84 A C

ANISOU 1199 C8 Gr B 5 4371 3518 3450 -127 34 100 A C

ATOM 1200 N7 Gr B 5 27.758 22.380 20. 262 1. .00 31. 23 A N

ANISOU 1200 N7 Gr B 5 4563 3701 3604 -98 58 113 A N

ATOM 1201 C5 Gr B 5 27.759 23.546 19. 504 1. .00 33.09 A C

ANISOU 1201 C5 Gr B 5 4821 3914 3839 -96 108 129 A C

ATOM 1202 C4 Gr B 5 26.615 24.275 19. 734 1. ,00 32. 16 A c

ANISOU 1202 C4 Gr B 5 4701 3777 3740 -124 109 127 A c

ATOM 1203 N3 Gr B 5 26.244 25.460 19. 192 1. .00 34. 46 A N

ANISOU 1203 N3 Gr B 5 5015 4043 4037 -127 152 ^■137 A N

ATOM 1204 C2 Gr B 5 27.150 25.917 18. 339 1.00 32. 72 A c

ANISOU 1204 C2 Gr B 5 4820 3811 3799 -100 203 148 A c

ATOM 1205 N2 Gr B 5 26.938 27.083 17. 712 1. .00 32. 21 A N 66888-CU26108-PROV Appendix D

SAH_ri boswi tch_s tructure (3).txt

ANISOU 1205 N2 6Γ B 5 4786 3716 3736 -95 257 154 A N

ATOM 1206 Nl Gr B 5 28. 323 25 .263 18. 042 1. .00 30. .71 A N

ANISOU 1206 Nl Gr B 5 4567 3573 3527 -74 209 150 A N

ATOM 1207 C6 Gr B 5 28. 719 24.044 18. 590 1. .00 31. . 55 A C

ANISOU 1207 C6 Gr B 5 4650 3711 3628 -69 160 143 A C

ATOM 1208 06 Gr B 5 29. 798 23 . 537 18. 255 1. 00 29. 75 A 0

ANISOU 1208 06 Gr B 5 4425 3498 3382 -42 169 - 148 A 0

ATOM 1209 C2* Gr B 5 23.446 23 .713 20. 227 1. 00 29. , 95 A c

ANISOU 1209 C2* Gr B 5 4428 3435 3516 -149 2 -95 A c

ATOM 1210 02* Gr B 5 22.438 24 .679 20. 447 1. .00 34. , 31 A 0

ANISOU 1210 02* Gr B 5 4971 3978 4086 -175 16 - 100 A 0

ATOM 1211 C3* Gr B 5 22.992 22 . 304 20. 587 1. 00 32. 83 A c

ANISOU 1211 C3* Gr B 5 4785 3786 3901 -145 -60 -72 A c

ATOM 1212 03* Gr B 5 21.650 22 .066 20. 184 1. , 00 39. 52 A 0

ANISOU 1212 03* Gr B 5 5650 4583 4782 -139 -107 -70 A 0

ATOM 1213 P Ar B 6 21. 393 21.150 18. 900 1. , 00 32. 94 A P

ANISOU 1213 P Ar 8 6 4871 3692 3954 -82 -168 -78 A P

ATOM 1214 OlP Ar B 6 19.957 20.796 18. 850 1. , 00 32. 49 A 0

ANISOU 1214 OlP Ar B 6 4808 3590 3946 -89 -220 -80 A 0

ATOM 1215' 02P Ar B 6 22.415 20.083 18. 931 1.00 31. 29 A 0

ANISOU 1215 02 P Ar B 6 4667 3494 3729 -62 -181 -66 A 0

ATOM 1216 05* Ar B 6 21.729 22 .138 17. 687 1. , 00 25. 33 A 0

ANISOU 1216 05* Ar B 6 3960 2714 2952 -39 -138 - 100 A 0

ATOM 1217 C5* Ar B 6 20.981 23.339 17. 541 1. 00 27. 12 A c

ANISOU 1217 C5* Ar B 6 4192 2933 3181 -49 -112 - 112 A c

ATOM 1218 C4* Ar B 6 21.601 24.267 16. 511 1. , 00 30. 74

6 4701 3382 3596 -6 - A c

ANISOU 1218 C4* Ar B -63 12S A c

ATOM 1219 04* Ar B 6 22.862 24. 795 16. 995 1. , 00 34. 21 - A 0

ANISOU 1219 04* Ar B 6 5116 3864 4017 -33 8 121 A 0

ATOM 1220 CI* Ar B 6 23.738 24.987 15. 898 1. 00 29. 28 A c

ANISOU 1220 Cl* Ar B 6 4544 3225 3357 20 41 - 125 A c

ATOM 1221 N9 Ar B 6 24.909 24. 132 16. 063 1. 00 29. 24 - A N

ANISOU 1221 N9 Ar B 6 4523 3246 3340 25 41 120 A N

ATOM 1222 C8 Ar B 6 25.030 23.044 16. 884 1. 00 27. 23 A c

ANISOU 1222 C8 Ar B 6 4229 3015 3101 2 -3 - 110 A c

ATOM 1223 N7 Ar B 6 26.204 22 .462 16. 820 1.00 28. 35 A N

ANISOU 1223 N7 Ar B 6 4369 3180 3223 19 7 - 109 A N

ATOM 1224 C5 Ar B 6 26.902 23. 218 15. 890 1. , 00 31.20 A c

ANISOU 1224 C5 Ar B 6 4766 3531 3558 52 64 118 A c

ATOM 1225 C4 Ar B 6 26.116 24. 249 IS . 414 1. , 00 31. 20 A c

ANISOU 1225 C4 Ar B 6 4794 3500 3559 58 88 122 A c

ATOM 1226 N3 Ar B 6 26.466 25. 175 14. 505 1. .00 32 . 97 A N

ANISOU 1226 N3 Ar B 6 5063 3704 3762 91 150 126 A N

ATOM 1227 C2 Ar B 6 27.717 24.982 14. 092 1.00 31. , 31 A C

ANISOU 1227 C2 Ar B 6 4860 3506 3531 115 189 125 A c

ATOM 1228 Nl Ar B 6 28.589 24.037 14. 459 1. .00 33. 39 A N

ANISOU 1228 Nl Ar B 6 5094 3801 3791 112 169 125 A N

ATOM 1229 C6 Ar B 6 28.209 23. 121 15. 374 1.00 36. 88 A C

ANISOU 1229 C6 Ar B 6 5497 4264 4251 83 105 121 A C

ATOM 1230 N6 Ar B 6 29.082 22 . 177 15. 741 1.00 36.71 A N

ANISOU 1230 N6 Ar B 6 5451 4274 4223 86 86 120 A N

ATOM 1231 C2* Ar B 6 22.943 24. 656 14. 639 1 , .00 30.09 A C

ANISOU 1231 C2* Ar B 6 4713 3275 3446 91 -13 132 A c

ATOM 1232 02* Ar B 6 22 . 293 25. 814 14. 155 1.00 30.82 A 0

ANISOU 1232 02* Ar B 6 4837 3345 3528 107 18 140 A 0

ATOM 1233 C3* Ar B 6 21.965 23. 623 15. 184 1 .00 29 , .82 A c

ANISOU 1233 C3* Ar B 6 4648 3230 3450 70 -95 132 A c

ATOM 1234 03* Ar 8 6 20.818 23.499 14. 360 1 .00 34 , . 52 A 0

ANISOU 1234 03* Ar B 6 5282 3780 4053 115 -153 149 A 0

ATOM 1235 P Gr B 7 20.691 22. 268 13. 346 1 .00 41 . 51 A P

ANISOU 1235 P Gr B 7 6211 4626 4933 184 -233 164 A P

ATOM 1236 OlP Gr B 7 19. 320 22. 286 12. 789 1 .00 48 .02 A 0

ANISOU 1236 OlP Gr B 7 7053 5412 5779 216 -295 ^■191 A 0 66888-CU2610B-P OV Appendix D

SAH_ri boswi tch_structure (3) . txt

ATOM 1237 02P Gr B 7 21.196 21. 057 14.026 1. .00 40.26 A 0

ANISOU 1237 02P Gr B 7 6015 4481 4799 155 -260 149 A 0

ATOM 1238 05* Gr B 7 21.729 22. 647 12. 190 1, .00 41. 59 A 0

ANISOU 1238 05* Gr B 7 6288 4633 4880 256 -189 164 A 0

ATOM 1239 C5* Gr B 7 21.547 23. 844 11. 450 1. ,00 44. 60 A C

ANISOU 1239 C5* Gr B 7 6718 5002 5226 296 -142 169 A C

ATOM 1240 C4* Gr B 7 22.726 24.098 10. 531 1. .00 42. 49 A c

ANISOU 1240 C4* Gr B 7 6506 4734 4903 356 -84 159 A c

ATOM 1241 04* Gr B 7 23.926 24. 321 11. 310 1.00 42. 33 A 0

ANISOU 1241 04* Gr B 7 6441 4754 4889 297 -11 - 140 A 0

ATOM 1242 CI* Gr B 7 25.050 23. 918 10. 549 1. ,00 44. 13 A c

ANISOU 1242 CI* Gr B 7 6706 4982 5078 351 13 - 133 A c

ATOM 1243 N9 Gr B 7 25.847 22. 987 11. 342 1. 00 43. 81 A N

ANISOU 1243 N9 Gr B 7 6613 4975 5057 308 -3 - 128 A N

ATOM 1244 C8 Gr B 7 25.393 22. 087 12.276 1. 00 40. 08 A c

ANISOU 1244 C8 Gr B 7 6089 4514 4623 261 -67 - 129 A c

ATOM 1245 N7 Gr B 7 26.345 21.387 12. 828 1. 00 41. 84 A N

ANISOU 1245 N7 Gr B 7 6279 4769 4848 240 -63 - 121 A N

ATOM 1246 C5 Gr B 7 27.506 21. 852 12. 221 1. ,00 44. 40 A C

ANISOU 1246 C5 Gr B 7 6628 5106 5138 271 6 - 118 A C

ATOM 1247 C4 Gr B 7 27.215 22. 838 11. 304 1. ,00 43. 13 A C

ANISOU 1247 C4 Gr B 7 6519 4916 4952 312 48 120 A c

ATOM 1248 N3 Gr B 7 28.070 23. 534 10. 515 1. 00 41. 46 A N

ANISOU 1248 N3 Gr B 7 6346 4700 4708 352 128 - 113 A N

ATOM 1249 C2 Gr B 7 29.330 23. 165 10.704 1.00 39. 54 A C

ANISOU 1249 C2 Gr B 7 6077 4488 4461 344 162 110 A C

ATOM 1250 N2 Gr B 7 30.308 23. 754 10.003 1. 00 41. 55 A N

ANISOU 1250 N2 Gr B 7 6358 4740 4691 378 247 - 103 A N

ATOM 1251 Nl Gr B 7 29.721 22. 194 11. 593 1. ,00 43. 26 A N

ANISOU 1251 Nl Gr B 7 . 6493 4994 4950 306 118 113 A N

ATOM 1252 C6 Gr B 7 28.857 21. 470 12. 410 1. .00 43. 73 A C

ANISOU 1252 C6 Gr B 7 6520 5056 5040 269 40 114 A C

ATOM 1253 06 Gr B 7 29.316 20.615 13. 179 1. ,00 46. 59 A 0

ANISOU 1253 06 Gr B 7 6840 5449 5414 243 12 112 A 0

ATOM 1254 C2* Gr B 7 24.527 23. 320 9. 244 1. ,00 44. 04 A C

ANISOU 1254 C2* Gr B 7 6770 4930 5032 451 -54 147 A c

ATOM 1255 02* Gr B 7 24.576 24. 290 8. 216 1. ,00 44. 02 A 0

ANISOU 1255 02* Gr B 7 6837 4906 4983 519 2 143 A 0

ATOM 1256 C3* Gr B 7 23.098 22. 942 9. 618 1. .00 45. 42 A c

ANISOU 1256 C3* Gr B 7 6922 5088 5249 430 -141 168 A c

ATOM 1257 03* Gr B 7 22.243 22. .930 8. 484 1. .00 52. ,75 A 0

ANISOU 1257 03* Gr B 7 7914 5977 6150 517 -195 192 A 0

ATOM 1258 P Gr B 8 22.013 21. 582 7.654 1. .00 38. ,58 A P

ANISOU 1258 P Gr B 8 6154 4156 4349 591 -297 220 A P

ATOM 1259 OlP Gr B 8 23.334 21. .117 7. 177 1. .00 44. ,05 A 0

ANISOU 1259 OlP Gr B 8 6877 4860 5000 631 -266 204 A 0

ATOM 1260 02P Gr B 8 20.924 21.834 6. 686 1. .00 44. .82 A 0

ANISOU 1260 02P Gr B 8 6998 4913 5120 672 -353 254 A 0

ATOM 1261 05* Gr B 8 21.469 20. .547 8. ,747 1, .00 43. .12 A 0

ANISOU 1261 05* Gr B 8 6653 4732 5000 512 -366 227 A 0

ATOM 1262 CS* Gr B 8 20.299 20. .842 9. ,501 1 .00 36. 79 A c

ANISOU 1262 C5* Gr B 8 5802 3925 4253 452 -390 236 A c

ATOM 1263 C4* Gr B 8 19.240 19. .768 9. ,325 1, .00 43, .33 A c

ANISOU 1263 C4* Gr B 8 6615 4714 5132 468 -498 273 A c

ATOM 1264 04* Gr B 8 18.611 19. .909 8.028. 1.00 44, .41 A 0

ANISOU 1264 04* Gr B 8 6816 4821 5237 568 -551 314 A 0

ATOM 1265 CI* Gr B 8 18.207 18. .633 7. ,567 1 .00 42, .31 A c

ANISOU 1265 CI* Gr B 8 6551 4519 5004 606 -650 353 A c

ATOM 1266 N9 Gr B 8 18.878 18.347 6. ,304 1 .00 44 .44 A N

ANISOU 1266 N9 Gr B 8 6899 4781 5206 713 -667 368 A N

ATOM 1267 C8 Gr B 8 19.953 19.007 5. .760 1 .00 45 .36 A c

ANISOU 1267 C8 Gr B 8 7072 4920 5242 761 -589 338 A c

ATOM 1268 N7 Gr B 8 20.334 18, .517 4, .613 1 .00 49 .80 A N 66888-CU2610B-PROV Appendix□

SAH_riboswitch_structure (3) .txt

ANISOU 1268 N7 Gr B 8 7701 5468 5752 864 -624 - 358 A N

ATOM 1269 C5 Gr B 8 19.458 17, .463 4. 385 1. 00 51.27 A C

ANISOU 1269 C5 Gr B 8 7872 5619 5989 885 -739 - 411 A C

ATOM 1270 C4 Gr B 8 18.557 17. .346 5. 418 1.00 48.42 A C

ANISOU 1270 C4 Gr B 8 7434 5251 5715 790 -764 416 A C

ATOM 1271 N3 Gr B 8 17.551 16, .451 5. 568 1. 00 50.39 A N

ANISOU 1271 N3 Gr B 8 7640 5463 6043 774 -859 - 462 A N

ATOM 1272 C2 Gr B 8 17.489 15, .609 4. 546 1. 00 51.28 A C

ANISOU 1272 C2 Gr B 8 7794 5545 6144 864 -942 511 A C

ATOM 1273 N2 Gr B 8 16.547 14. ,655 4. 533 1. 00 51.99 A N

ANISOU 1273 N2 Gr B 8 7845 5592 6316 859 -1042 566 A N

ATOM 1274 Nl Gr B 8 18.342 15. ,644 3.468 1. 00 50.58 A N

ANISOU 1274 Nl Gr B 8 7787 5466 596S 968 -932 - 511 A N

ATOM 1275 C6 Gr B 8 19.380 16.558 3. 300 1. 00 51.31 A C

ANISOU 1275 C6 Gr B 8 7925 5596 5974 987 -827 - 459 A C

ATOM 1276 06 Gr B 8 20.096 16.507 2. 290 1. 00 54.59 A o

ANISOU 1276 06 Gr B 8 8414 6016 6313 1086 -819 - 460 A o

ATOM 1277 C2* Gr B 8 18.564 17. ,630 8. 658 1. 00 44.18 A C

ANISOU 1277 C2* Gr B 8 6725 4760 5302 521 -655 - 328 A C

ATOM 1278 02* Gr B 8 17.468 17. ,454 9. 533 1. 00 39.39 A o

ANISOU 1278 02* Gr B 8 6050 4139 4777 450 -685 336 A o

ATOM 1279 C3* Gr B 8 19.737 18.331 9. 331 1. 00 44.84 A C

ANISOU 1279 C3* Gr B 8 6799 4893 5345 474 -550 - 275 A C

ATOM 1280 03* Gr B 8 19.918 17.852 10. 654 1. 00 51.30 A o

ANISOU 1280 03* Gr B 8 7549 5729 6215 382 -532 - 245 A o

ATOM 1281 P Ar B 9 20.947 16.656 10. 921 1. 00 49.26 A P

ANISOU 1281 P Ar B 9 7284 5477 5958 377 -542 - 225 A P

ATOM 1282 OlP Ar B 9 21.054 16.483 12. 386 1.00 55.96 A o

ANISOU 1282 OlP Ar B 9 . 8064 6352 6847 285 -508 - 190 A o

ATOM 1283 02P Ar B 9 22.159 16. ,911 10. 111 1. 00 46.98 A o

ANISOU 1283 02P Ar B 9 7050 5208 5593 439 -500 - 218 A o

ATOM 1284 05* Ar B 9 20.207 15. ,375 10. 310 1. 00 57.77 A o

ANISOU 1284 05* Ar B 9 8372 6496 7081 419 -647 265 A o

ATOM 1285 C5* Ar B 9 19.054 14. ,853 10. 958 1. 00 63.62 A C

ANISOU 1285 C5* Ar B 9 9059 7204 7909 366 -695 - 276 A C

ATOM 1286 C4* Ar B 9 18.534 13. ,607 10.262 1. 00 64.25 A c

ANISOU 1286 C4* Ar B 9 9151 7224 8037 412 -793 321 A c

ATOM 1287 04* Ar B 9 18.030 13. ,936 8. 943 1. 00 67.15 A. o

ANISOU 1287 04* Ar B 9 9571 7570 8373 501 -846 - 375 A o

ATOM 1288 Cl* Ar B 9 18.266 12. ,845 8. 070 1. 00 63.99 A C

ANISOU 1288 Cl* Ar B 9 9206 7133 7972 571 -918 - 411 A C

ATOM 1289 N9 Ar B 9 19.184 13. ,282 7. 026 1. 00 53.60 A N

ANISOU 1289 N9 Ar B 9 7968 5844 6556 662 -896 - 412 A N

ATOM 1290 C8 Ar B 9 20.119 14. ,274 7. 121 1. 00 51.09 A c

ANISOU 1290 C8 Ar B 9 7673 5575 6162 659 -802 368 A C

ATOM 1291 N7 Ar B 9 20.810 14. ,455 6. 021 1. 00 47.78 A N

ANISOU 1291 N7 Ar B 9 7326 5165 5664 753 -794 - 376 A N

ATOM 1292 C5 Ar B 9 20.291 13. .515 5. 147 1. 00 48.45 A C

ANISOU 1292 C5 Ar B 9 7438 5206 5766 826 -896 - 432 A c

ATOM 1293 C4 Ar B 9 19.288 12, .781 5. 749 1. 00 52.04 A c

ANISOU 1293 C4 Ar B 9 7832 5621 6321 768 -962 458 A c

ATOM 1294 N3 Ar B 9 18.571 11.791 5. 195 1. 00 50.94 A N

ANISOU 1294 N3 Ar B 9 7691 5429 6233 810 -1066 - 520 A N

ATOM 1295 C2 Ar B 9 18.951 11, .580 3. 935 1. 00 50.96 A c

ANISOU 1295 C2 Ar B 9 7766 5427 6170 925 -1108 - 555 A c

ATOM 1296 Nl Ar B 9 19.898 12 .205 3. 225 1.00 45.67 A N

ANISOU 1296 Nl Ar B 9 7166 4794 5394 998 -1053 - 532 A N

ATOM 1297 C6 Ar B 9 20.600 13, .196 3. 812 1. 00 46.78 A c

ANISOU 1297 C6 Ar B 9 7302 4982 5493 947 -942 468 A c

ATOM 1298 N6 Ar B 9 21.547 13, .831 3. 117 1. 00 51.22 A N

ANISOU 1298 N6 Ar B 9 7928 5575 5960 1015 -878 - 443 A N

ATOM 1299 C2* Ar B 9 18.832 11, .717 8. 925 1. 00 64.15 A c

ANISOU 1299 C2* Ar B 9 9192 7144 8038 515 -913 - 377 A C 66888-CU2610B-P OV Appendix D

SAH_riboswitch_structure (3) .txt

ATOM 1300 02* Ar B 9 17.782 10. 933 9. 456 1.00 73. ,84 A o

ANISOU 1300 02* ΑΓ B 9 10362 8320 9372 464 -966 396 A o

ATOM 1301 C3* Ar B 9 19.562 12. 518 9. 996 1.00 66. ,23 A C

ANISOU 1301 C3* Ar B 9 9429 7467 8267 446 -811 312 A C

ATOM 1302 03* Ar B 9 19.794 11. 754 11. 170 1. 00 80. 74 A o

ANISOU 1302 03* Ar B 9 11217 9305 10155 374 -792 272 A o

ATOM 1303 P Gr B 10 20.789 10. 502 11. 129 1. 00 93. ,19 A P

ANISOU 1303 P Gr B 10 12814 10872 11724 399 -810 258 A P

ATOM 1304 OlP Gr B 10 21.886 10. 768 12. 087 1.00 80.00 A o

ANISOU 1304 OlP Gr B 10 11125 9262 10011 356 -729 202 A o

ATOM 1305 02P Gr B 10 19.975 9. 274 11. 265 1. 00101. 93 A o

ANISOU 1305 02P Gr B 10 13894 11910 12925 383 -880 279 A o

ATOM 1306 05* Gr B 10 21.382 10. 554 9. 643 1. 00 71. 77 A o

ANISOU 1306 05* Gr B 10 10175 8157 8936 504 -841 295 A o

ATOM 1307 C5* Gr B 10 21.916 9. 380 9. 045 1.00 75. 00 A C

ANISOU 1307 C5* Gr B 10 10618 8538 9341 560 -894 312 A C

ATOM 1308 C4* Gr B 10 20.813 8.467 8. 541 1. 00 73.48 A c

ANISOU 1308 C4* Gr B 10 10420 8271 9228 583 -994 369 A c

ATOM 1309 04* Gr B 10 20.077 9. 139 7. 489 1. 00 71. 28 A o

ANISOU 1309 04* Gr B 10 10173 7982 8929 646 -1036 423 A o

ATOM 1310 CI* Gr B 10 20.013 8. 322 6. 336 1. 00 70. 30 A c

ANISOU 1310 CI* Gr B 10 10093 7815 8801 737 -1123 482 A c

ATOM 1311 N9 Gr B 10 20.904 8. 885 5. 322 1. 00 59. 96 A N

ANISOU 1311 N9 Gr B 10 8859 6546 7378 830 -1100 483 A N

ATOM 1312 C8 Gr B 10 21.744 9. 962 5. 463 1.00 54. 74 A c

ANISOU 1312 C8 Gr B 10 8217 5945 6636 825 -1003 433 A c

ATOM 1313 N7 Gr B 10 22.419 10. 239 4. 380 1. 00 57. 35 A N

ANISOU 1313 N7 Gr B 10 8618 6294 6878 922 -996 443 A N

ATOM 1314 C5 Gr B 10 22.000 9. 288 3. 462 1. 00 61. 12 A C

ANISOU 1314 C5 Gr B 10 9127 6724 7372 1001 -1099 505 A c

ATOM 1315 C4 Gr B 10 21.065 8.444 4. 026 1. 00 61. 26 A c

ANISOU 1315 C4 Gr B 10 9086 6690 7498 943 -1166 533 A c

ATOM 1316 N3 Gr B 10 20.425 7. 398 3. 456 1. 00 69. 98 A N

ANISOU 1316 N3 Gr B 10 10193 7736 8660 987 -1273 600 A N

ATOM 1317 C2 Gr B 10 20.792 7. 219 2. 193 1. 00 68. ,63 A c

ANISOU 1317 C2 Gr B 10 10094 7564 8418 1107 -1319 641 A c

ATOM 1318 N2 Gr B 10 20.252 6. 221 1. 479 1. 00 69. ,80 A N

ANISOU 1318 N2 Gr B 10 10253 7658 8612 1168 -1430 716 A N

ATOM 1319 Nl Gr B 10 21.714 8.005 1. 543 1. 00 65. ,47 A N

ANISOU 1319 Nl Gr B 10 9759 7215 7899 1178 -1257 612 A N

ATOM 1320 C6 Gr B 10 22.382 9. 083 2. 112 1. 00 63. ,77 A C

ANISOU 1320 C6 Gr B 10 9540 7056 7633 1129 -1141 542 A C

ATOM 1321 06 Gr B 10 23.196 9. 728 1. 437 1. 00 61. .69 A o

ANISOU 1321 06 Gr B 10 9336 6830 7273 1198 -1085 521 A o

ATOM 1322 C2* Gr B 10 20.374 6. 906 6. 775 1. 00 70. .23 A C

ANISOU 1322 C2* Gr B 10 10067 7769 8850 712 -1153 472 A C

ATOM 1323 02* Gr B 10 19.209 6. 200 7. 158 1. ,00 73, .50 A o

ANISOU 1323 02* Gr B 10 10426 8117 9383 664 -1211 504 A o

ATOM 1324 C3* Gr B 10 21.312 7. 155 7. 951 1. ,00 77. .93 A C

ANISOU 1324 C3* Gr B 10 11017 8796 9798 640 -10S6 392 A c

ATOM 1325 03* Gr B 10 21.198 6. 131 8. 927 1. ,00 88. .44 A o

ANISOU 1325 03* Gr B 10 12302 10092 11209 575 -1060 365 A o

ATOM 1326 P Cr B 11 22.283 4.959 8. 966 1. ,00 96. .99 A P

ANISOU 1326 P Cr B 11 13410 11167 12275 601 -1068 345 A P

ATOM 1327 01 Cr B 11 21.837 3.961 9. 963 1.00 97.18 A o

ANISOU 1327 OlP Cr B 11 13386 11140 12397 534 -1075 321 A o

ATOM 1328 02P cr B 11 23.624 5. 576 9. 082 1. ,00 74. .35 A o

ANISOU 1328 02P Cr B 11 10569 8378 9305 617 -993 ^■301 A o

ATOM 1329 05* Cr B 11 22.158 4. 325 7. 505 1.00 75, .03 A o

ANISOU 1329 05* Cr B 11 10683 8339 9485 703 -1163 •417 A o

ATOM 1330 CS* Cr B 11 23.205 3. 506 7. 018 1. .00 70, .45 A c

ANISOU 1330 C5* Cr B 11 10149 7760 8858 766 -1181 ^■417 A c

ATOM 1331 C4* Cr B 11 22.892 2. 989 5. ,628 1, .00 69 .05 A c 66888-CU2610B-P OV Appendix D

SAH_n^" boswi tch_structure (3) . txt

ANISOU 1331 C4* Cr 8 11 10021 7539 8677 866 -1279 ^•494 A C

ATOM 1332 04* Cr B 11 22.147 3. .983 4. 877 1. 00 64. ,88 A 0

ANISOU 1332 04* Cr B 11 9507 7020 8124 905 -1298 ^•538 A 0

ATOM 1333 CI* Cr B 11 22.729 4. 132 3. 596 1. 00 63. .65 A C

ANISOU 1333 CI* Cr B 11 9425 6885 7873 1021 -1324 570 A C

ATOM 1334 Nl Cr B 11 23.554 5. 374 3. 617 1. 00 58.77 A N

ANISOU 1334 Nl Cr B 11 8832 6345 7153 1027 -1225 518 A N

ATOM 1335 C2 Cr B 11 24.247 5. 781 2. 470 1. 00 55. ,42 A C

ANISOU 1335 C2 Cr B 11 8481 5951 6623 1135 -1218 ^•530 A C

ATOM 1336 02 Cr B 11 24.170 5. 102 1. 438 1. 00 59. 81 A 0

ANISOU 1336 02 Cr B 11 9085 6477 7165 1231 -1298 586 A 0

ATOM 1337 N3 Cr B 11 24.990 6. 915 2. 523 1. 00 55.76 A N

ANISOU 1337 N3 Cr B 11 8542 6057 6587 1134 -1118 481 A N

ATOM 1338 C4 Cr B 11 25.053 7. 623 3. 652 1. 00 54.63 A C

ANISOU 1338 C4 Cr B 11 8346 5947 6465 1032 -1038 429 A c

ATOM 1339 N4 Cr B 11 25.798 8. 734 3. 659 1. 00 55. 84 A N

ANISOU 1339 N4 Cr B 11 8514 6156 6547 1032 -942 388 A N

ATOM 1340 C5 Cr B 11 24.355 7. 225 4. 828 1. 00 60. 00 A C

ANISOU 1340 C5 Cr B 11 8954 6602 7243 928 -1050 417 A C

ATOM 1341 C6 Cr B 11 23.626 6. 107 4. 765 1. 00 60. 12 A c

ANISOU 1341 C6 Cr B 11 8953 6553 7337 929 -1140 459 A c

ATOM 1342 C2* Cr B 11 23.549 2. 867 3. 379 1. 00 65. 56 A c

ANISOU 1342 C2* Cr B 11 9694 7104 8112 1061 -1360 573 A c

ATOM 1343 02* Cr B 11 22.706 1. 793 3.012 1.00 68. 57 A 0

ANISOU 1343 02* Cr B 11 10064 7405 8584 1081 -1465 641 A 0

ATOM 1344 C3* Cr B 11 24.124 2. 714 4. 781 1. 00 66. 66 A c

ANISOU 1344 C3* Cr B 11 9786 7266 8276 959 -1281 495 A c

ATOM 1345 03* Cr B 11 24.624 1. 415 5.048 1. 00 71. 39 A 0

ANISOU 1345 03* Cr B 11 10386 7830 8910 959 -1308 487 A 0

ATOM 1346 P Gr B 12 26.106 1. 272 5. 633 1. 00 54. 40 A P

ANISOU 1346 P Gr B 12 8245 5736 6688 951 -1232 419 A P

ATOM 1347 OlP Gr B 12 26.173 0. 033 6. 439 1. 00 62. 83 A 0

ANISOU 1347 OlP Gr B 12 9286 6757 7827 907 -1248 397 A 0

ATOM 1348 02P Gr B 12 26.486 2. 569 6. 237 1.00 57.24 A 0

ANISOU 1348 02P Gr B 12 8583 6173 6994 902 -1135 368 A 0

ATOM 1349 05* Gr B 12 26.962 1. 082 4. 297 1.00 63. 21 A 0

ANISOU 1349 05* Gr B 12 9436· 6871 7711 1073 -1264 452 A 0

ATOM 1350 C5* Gr B 12 26.526 0. 139 3. 328 1.00 62. 56 A c

ANISOU 1350 C5* Gr B 12 9389 6724 7659 1149 -1368 521 A c

ATOM 1351 C4* Gr B 12 27.139 0. 438 1. 974 1. 00 55. 91 A c

ANISOU 1351 C4* Gr B 12 8621 5914 6711 1272 -1386 553 A c

ATOM 1352 04* Gr B 12 26.564 1. 646 1. 414 1.00 50. 37 A 0

ANISOU 1352 04* Gr B 12 7932 5237 5970 1298 ^' -1372 572 A 0

ATOM 1353 CI* Gr B 12 27.552 2. 313 0. 647 1. 00 57. .37 A c

ANISOU 1353 Cl* Gr B 12 8877 6183 6737 1379 -1319 554 A c

ATOM 1354 N9 Gr B 12 27.811 3. 625 1. 234 1.00 52. ,03 A N

ANISOU 1354 N9 Gr B 12 8177 5566 6025 1319 -1212 497 A N

ATOM 1355 C8 Gr B 12 27.337 4. 116 2. 426 1. 00 49. ,31 A c

ANISOU 1355 C8 Gr B 12 7766 5229 5743 1202 -1165 461 A c

ATOM 1356 N7 Gr B 12 27.745 5. 327 2. 687 1. 00 47. .75 A N

ANISOU 1356 N7 Gr B 12 7561 5087 5494 1174 -1070 419 A N

ATOM 1357 C5 Gr B 12 28.543 5. 661 1. 600 1. 00 45. ,45 A C

ANISOU 1357 C5 Gr B 12 7336 4826 5106 1276 -1047 423 A C

ATOM 1358 C4 Gr B 12 28.594 4. 622 0. 697 1. 00 50. ,16 A c

ANISOU 1358 C4 Gr B 12 7981 5388 5691 1369 -1133 469 A c

ATOM 1359 N3 Gr B 12 29.262 4. 560 -0. 479 1. 00 49, .09 A N

ANISOU 1359 N3 Gr B 12 7918 5266 5468 1488 -1139 486 A N

ATOM 1360 C2 Gr B 12 29.930 5. 679 -0. 729 1. 00 45, ,93 A C

ANISOU 1360 C2 Gr B 12 7541 4920 4992 1508 -1041 446 A c

ATOM 1361 N2 Gr B 12 30.647 5. 786 -1. 856 1. 00 47, .27 A N

ANISOU 1361 N2 Gr B 12 7783 5109 5069 1625 -1024 451 A N

ATOM 1362 Nl Gr B 12 29.941 6. 770 0. 109 1. 00 45, .17 A N

ANISOU 1362 Nl Gr B 12 7399 4857 4907 1417 -949 400 A N 66888-CU2610B-PROV Appendix 0

SAH_ribosw tch_structure (3).txt

ATOM 1363 C6 Gr B 12 29.260 6. 849 1. 322 1. 00 46.14 A C

ANISOU 1363 C6 Gr B 12 7448 4969 5115 1297 -948 387 A C

ATOM 1364 06 Gr B 12 29.334 7. 879 2. 007 1.00 47. 16 A o

ANISOU 1364 06 Gr B 12 7541 5132 5247 1225 -864 349 A o

ATOM 1365 C2* Gr B 12 28.785 1. 415 0. 645 1. 00 65. 60 A C

ANISOU 1365 C2* Gr B 12 9942 7240 7743 1411 -1311 - 531 A C

ATOM 1366 02* Gr B 12 28.724 0. 504 -0. 434 1. 00 70. 74 A o

ANISOU 1366 02* Gr B 12 10647 7850 8382 1518 -1406 - 593 A o

ATOM 1367 C3* Gr B 12 28.628 0. 734 1. 999 1. 00 64. 76 A C

ANISOU 1367 C3* Gr B 12 9769 7107 7730 1299 -1304 - 498 A C

ATOM 1368 03* Gr B 12 29.376 -0. 468 2. 090 1. 00 70. 68 A o

ANISOU 1368 03* Gr B 12 10532 7840 8483 1322 -1331 493 A o

ATOM 1369 P Cr B 13 30.695 -0. 499 2. 993 1. 00 72. 57 A P

ANISOU 1369 P Cr B 13 10752 8140 8680 1280 -1242 421 A P

ATOM 1370 OlP Cr B 13 31.055 -1. 914 3. 230 1. 00 76. 96 A o

ANISOU 1370 OlP Cr B 13 11314 8656 9272 1292 -1290 424 A o

ATOM 1371 02P Cr B 13 30.483 0. 413 4. 139 1. 00 73. 50 A o

ANISOU 1371 02 cr B 13 10810 8295 8823 1174 -1163 372 A o

ATOM 1372 05* Cr B 13 31.786 0. 164 2. 030 1.00 68. 60 A o

ANISOU 1372 05* Cr B 13 10304 7705 8058 1372 -1195 416 A o

ATOM 1373 C5* Cr B 13 31.985 -0. 365 0. 726 1.00 68. 69 A C

ANISOU 1373 C5* Cr 8 13 10383 7696 8019 1493 -1259 464 A C

ATOM 1374 C4* Cr B 13 32.872 0. 552 -0.094 1.00 62. 76 A c

ANISOU 1374 C4* Cr B 13 9677 7009 7157 1568 -1190 - 448 A c

ATOM 1375 04* Cr B 13 32.160 1. 771 -0. 426 1.00 64. 66 A o

ANISOU 1375 04* Cr B 13 9923 7260 7384 1566 -1161 - 454 A o

ATOM 1376 CI* Cr B 13 33.062 2. 863 -0. 396 1. 00 56. 87 A c

ANISOU 1376 Cl* Cr B 13 8939 6343 6328 1562 -1047 - 406 A c

ATOM 1377 C2* Cr B 13 34.455 2. 273 -0. 199 1. 00 51. 95 A c

ANISOU 1377 C2* Cr B 13 8315 5758 5665 1578 -1009 376 A c

ATOM 1378 02* Cr B 13 35.028 1. 948 -1. 450 1. 00 52. 02 A o

ANISOU 1378 02* Cr B 13 8397 5772 5597 1706 -1031 399 A o

ATOM 1379 C3* Cr B 13 34.118 1. 038 0. 627 1. 00 56. 54 A c

ANISOU 1379 C3* Cr B 13 8859 6294 6327 1522 -1081 385 A c

ATOM 1380 03* Cr B 13 35.138 0. 054 0.568 1. 00 58. 39 A · o

ANISOU 1380 03* Cr B 13 9111 6540 6534 1566 -1093 379 A o

ATOM 1381 Nl Cr B 13 32.659 3. 792 0. 700 1. 00 55. 56 A N

ANISOU 1381 Nl Cr B 13 8707 6195 6208 1443 -982 370 A N

ATOM 1382 C2 Cr B 13 33.135 5. 107 0. 693 1. 00 49. 34 A c

ANISOU 1382 C2 Cr B 13 7915 5459 5371 1430 -876 334 A c

ATOM 1383 N3 Cr B 13 32.766 5. 945 1. 693 1. 00 44. 14 A N

ANISOU 1383 N3 Cr B 13 7198 4818 4756 1324 -820 306 A N

ATOM 1384 C4 Cr B 13 31.962 5. 512 2. 665 1. 00 50. 15 A c

ANISOU 1384 C4 Cr B 13 7907 5550 5600 1239 -864 309 A c

ATOM 1385 C5 Cr B 13 31.466 4. 175 2. 690 1. 00 55. 08 A c

ANISOU 1385 C5 Cr B 13 8533 6119 6278 1250 -964 340 A c

ATOM 1386 C6 Cr 8 13 31.836 3. 358 1. 698 1. 00 56.69 A c

ANISOU 1386 C6 Cr B 13 8794 6303 6443 1351 -1021 371 A c

ATOM 1387 02 Cr B 13 33.879 5. 471 -0. 224 1. 00 48. 07 A o

ANISOU 1387 02 Cr B 13 7807 5326 5132 1515 -833 329 A o

ATOM 1388 N4 Cr B 13 31.627 6. 376 3. 628 1. 00 54. 99 A N

ANISOU 1388 N4 Cr B 13 8463 6184 6247 1143 -806 281 A N

ATOM 1389 P Ur B 14 36.037 -0. 214 1. 863 1. 00 57. 86 A P

ANISOU 1389 P Ur B 14 8986 6515 6482 1486 -1035 328 A P

ATOM 1390 OlP Ur B 14 36.569 -1. 592 1. 775 1. 00 73.65 A o

ANISOU 1390 OlP Ur B 14 11009 8493 8482 1535 -1094 340 A o

ATOM 1391 02P Ur B 14 35.259 0. 203 3. 052 1. 00 58. 97 A o

ANISOU 1391 02P Ur B 14 9062 6648 6696 1369 -1014 305 A o

ATOM 1392 05* Ur B 14 37.236 0. 824 1. 669 1. 00 43. 84 A o

ANISOU 1392 05* Ur B 14 7208 4823 4625 150S -925 296 A o

ATOM 1393 C5* Ur B 14 38.005 0. 795 0. 474 1. 00 43. 88 A c

ANISOU 1393 C5* Ur B 14 7275 4849 4550 1617 -915 309 A c

ATOM 1394 C4* Ur B 14 38.759 2. 098 0. 293 1. 00 44. ,17 A c 66888-CU26108-PROV Appendix D

SAH_riboswitch_structure (3) . txt

ANISOU 1394 C4* Ur B 14 7302 4949 4531 1615 -798 278 A C

ATOM 1395 04* Ur B 14 37.816 3. 177 0. 078 1. 00 50. 32 A 0

ANISOU 1395 04* ur B 14 8085 5711 5322 1592 -777 281 A 0

ATOM 1396 Cl* Ur B 14 38.315 4. 369 0. 658 1. 00 46. 07 A C

ANISOU 1396 CI* Ur B 14 7499 5225 4780 1524 -665 244 A C

ATOM 1397 Nl Ur 8 14 37.322 4. 875 1. 652 1. 00 42. 70 A N

ANISOU 1397 Nl Ur B 14 7018 4782 4423 1416 -667 237 A N

ATOM 1398 C2 Ur B 14 37.335 6. 209 2. 003 1. 00 38. 05 A C

ANISOU 1398 C2 Ur B 14 6395 4224 3836 1358 -575 213 A c

ATOM 1399 02 Ur B 14 38.124 7. 013 1. 541 1. 00 42. 97 A 0

ANISOU 1399 02 Ur B 14 7030 4884 4412 1387 -487 197 A 0

ATOM 1400 N3 Ur B 14 36.384 6. 573 2. 923 1. 00 38. 98 A N

ANISOU 1400 N3 Ur B 14 6466 4327 4018 1264 -586 210 A N

ATOM 1401 C4 Ur B 14 35.441 5. 754 3. 515 1. 00 45. 52 A c

ANISOU 1401 C4 Ur B 14 7275 5111 4908 1222 -672 224 A c

ATOM 1402 04 Ur B 14 34.649 6. 223 4. 325 1. 00 46. 65 A 0

ANISOU 1402 04 Ur B 14 7374 5246 5104 1139 -667 216 A 0

ATOM 1403 C5 Ur B 14 35.490 4. 376 3. 098 1. 00 47. 35 A c

ANISOU 1403 C5 ur B 14 7542 5307 5141 1284 -761 248 A c

ATOM 1404 C6 Ur B 14 36.409 3. 999 2.202 1. 00 45. 13 A C

ANISOU 1404 C6 Ur B 14 7309 5042 4795 1377 -758 255 A c

ATOM 1405 C2* Ur B 14 39.675 4. 040 1. 269 1. 00 38. 18 A c

ANISOU 1405 C2* Ur B 14 6457 4282 3766 1504 -613 221 A c

ATOM 1406 02* Ur B 14 40.707 4. 377 0. 363 1. 00 38. 41 A 0

ANISOU 1406 02* ur B 14 6521 4346 3725 1585 -547 213 A 0

ATOM 1407 C3* Ur B 14 39.573 2. 536 1. 500 1. 00 39. 30 A c

ANISOU 1407 C3* Ur B 14 6608 4392 3931 1523 -714 239 A c

ATOM 1408 03* Ur B 14 40.851 1. 915 1.476 1. 00 43. 09 A 0

ANISOU 1408 03* Ur B 14 7088 4913 4372 1565 -695 232 A 0

ATOM 1409 P Gr B 15 41.486 1. 326 2. 821 1. 00 40. 03 A P

ANISOU 1409 P Gr B 15 6634 4561 4016 1495 -688 213 A P

ATOM 1410 OlP Gr B 15 42.642 0. 481 2.450 1. 00 47. 13 A o

ANISOU 1410 OIP Gr B 15 7554 5488 4866 1571 -696 217 A o

ATOM 1411 02 P Gr B 15 40.387 0. 760 3. 634 1.00 39. 20 A o

ANISOU 1411 02P Gr B 15 6509 4402 3982 1430 -758 215 A o

ATOM 1412 05* Gr B 15 42.016 2. 637 3. 566 1. 00 38. 49 A o

ANISOU 1412 05* Gr B 15 6368 4430 3825 1416 -576 188 A o

ATOM 1413 C5* Gr B 15 42.722 3. 635 2. 841 1. 00 36. 57 A c

ANISOU 1413 C5* Gr B 15 6134 4225 3537 1450 -486 182 A c

ATOM 1414 C4* Gr B 15 42.659 4. 959 3.580 1. 00 35. 56 A c

ANISOU 1414 C4* Gr B 15 5941 4129 3440 1357 -399 166 A c

ATOM 1415 04* Gr B 15 41.274 5. 358 3. 748 1. 00 42. ,15 A o

ANISOU 1415 04* Gr B 15 6784 4915 4316 1310 -433 168 A o

ATOM 1416 Cl* Gr B IS 40.988 5. 586 5. 114 1.00 39. 50 A c

ANISOU 1416 Cl* Gr B 15 6376 4597 4033 1206 -425 157 A c

ATOM 1417 N9 Gr B 15 39.646 5. 087 5. 406 1. 00 36. ,34 A N

ANISOU 1417 N9 Gr B 15 5990 4137 3680 1177 -509 163 A N

ATOM 1418 C8 Gr B 15 39.145 3. 844 5. 106 1. 00 37. .84 A c

ANISOU 1418 C8 Gr B 15 6222 4273 3881 1221 -607 177 A c

ATOM 1419 N7 Gr B 15 37.910 3. 673 5. 490 1. 00 37. 35 A N

ANISOU 1419 N7 Gr B 15 6155 4161 3875 1176 -661 182 A N

ATOM 1420 C5 Gr B 15 37.569 4. 880 6. 086 1. 00 37. .88 A c

ANISOU 1420 C5 Gr B 15 6176 4252 3963 1100 -597 168 A c

ATOM 1421 C4 Gr B 15 38.628 5. 761 6. 043 1. ,00 39. .30 A c

ANISOU 1421 C4 Gr B 15 6334 4494 4103 1099 -504 157 A c

ATOM 1422 N3 Gr B 15 38.684 7. 029 6. 516 1. ,00 42. .58 A N

ANISOU 1422 N3 Gr B 15 6704 4944 4529 1036 -423 145 A N

ATOM 1423 C2 Gr B 15 37.539 7. 398 7. 078 1. OO 36. .98 A C

ANISOU 1423 C2 Gr B 15 5975 4207 3868 973 -443 143 A c

ATOM 1424 N2 Gr B 15 37.420 8. 626 7. 599 1. ,00 35. .91 A N

ANISOU 1424 N2 Gr B 15 5797 4099 3749 907 -372 133 A N

ATOM 1425 Nl Gr B 15 36.430 6. 591 7. 169 1. .00 34, .83 A N

ANISOU 1425 Nl Gr B 15 5721 3876 3635 968 -531 ^■151 A N UUOOUUOOUUOO aOOOOOOUUUU0OUUZZUUOOZZUU22UUUUUUOOUU0O0.tt-OOOOOOUUU

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66888-CU2610B-PROV Appendix D

SAH_ri bosw tch_structure (3) . txt

ATOM 1489 Nl Ar B 18 40.621 7. 961 15 .238 1. 00 42, ■ 75 A N

ANISOU 1489 Nl Ar B 18 6281 5296 4668 639 -276 106 A N

ATOM 1490 C6 Ar B 18 41.686 7. 899 14 .412 1. 00 45, .05 A C

ANISOU 1490 C6 Ar B 18 6582 5609 4927 691 -254 - 125 A C

ATOM 1491 N6 Ar B 18 41.754 6. 909 13 .517 1. 00 43, .32 A N

ANISOU 1491 N6 Ar B 18 6426 5349 4686 757 -301 118 A N

ATOM 1492 C2* Ar B 18 44.233 11. 503 17 .688 1. 00 60, .23 A C

ANISOU 1492 C2* Ar B 18 8187 7806 6894 522 -41 248 A c

ATOM 1493 02* Ar B 18 43.883 12. 531 18, .593 1. 00 64. ,98 A 0

ANISOU 1493 02* Ar B 18 8730 8434 7526 457 -11 - 266 A 0

ATOM 1494 C3* Ar B 18 45.738 11. 394 17 .482 1. 00 55. .92 A c

ANISOU 1494 C3* Ar B 18 7598 7319 6331 561 -12 - 287 A c

ATOM 1495 03* Ar B 18 46.443 11. 477 18 .710 1. 00 54. ,58 A 0

ANISOU 1495 03* Ar B 18 7348 7233 6159 550 -13 - 327 A 0

ATOM 1496 P Gr B 19 47.080 10.148 19, .332 1. 00 65, 98 A P

ANISOU 1496 P Gr B 19 8792 8725 7554 615 -75 - 327 A P

ATOM 1497 01 P Gr B 19 47.806 10.526 20.565 1. 00 77, ,74 A 0

ANISOU 1497 OlP Gr B 19 10190 10305 9042 603 -67 - 379 A 0

ATOM 1498 02P Gr B 19 47.791 9. 437 18 .246 1. 00 68. ,09 A 0

ANISOU 1498 02 P Gr B 19 9099 8976 7796 677 -79 - 322 A 0

ATOM 1499 05* Gr B 19 45.797 9. 278 19 .729 1. 00 50, ,54 A 0

ANISOU 1499 05* Gr B .19 6904 6714 5585 618 -140 267 A 0

ATOM 1500 C5* Gr B 19 44.893 9. 746 20 .721 1. 00 53, ,34 A c

ANISOU 1500 C5* Gr B 19 7238 7070 5958 566 -144 - 255 A c

ATOM 1501 C4* Gr B 19 43.690 8.827 20.832 1. 00 53, ,74 A c

ANISOU 1501 C4* Gr B 19 7360 7053 6006 573 -198 194 A c

ATOM 1502 04* Gr B 19 42.956 8. 827 19 .580 1. 00 49, .74 A 0

ANISOU 1502 04* Gr B 19 6917 6460 5520 568 -201 - 169 A 0

ATOM 1503 Cl* Gr B 19 42.463 7. 525 19 .322 1. 00 51. .25 A c

ANISOU 1503 CI* Gr B 19 7177 6595 5701 610 -261 128 A c

ATOM 1504 N9 Gr B 19 43.133 6. 992 18 .141 1. 00 50. ,30 A N

ANISOU 1504 N9 Gr B 19 7097 6455 5560 666 -270 136 A N

ATOM 1505 C8 Gr B 19 44.176 7. 557 17.448 1. 00 47.58 A c

ANISOU 1505 C8 Gr B 19 6729 6148 5204 684 -225 172 A c

ATOM 1506 N7 Gr B 19 44.569 6. 842 16 .431 1. 00 51, .00 A N

ANISOU 1506 N7 Gr B 19 7212 6553 5614 743 -245 168 A N

ATOM 1507 C5 Gr B 19 43.736 5. 730 16.453 1. 00 49. ,05 A c

ANISOU 1507 CS Gr B 19 7025 6244 5366 765 -312 130 A C

ATOM 1508 C4 Gr B 19 42.848 S. 807 17 .501 1. 00 46.19 A C

ANISOU 1508 C4 Gr B 19 6647 5875 5030 716 -324 109 A C

ATOM 1509 N3 Gr B 19 41.882 4. 925 17 .857 1. 00 44. ,81 A N

ANISOU 1509 N3 Gr B 19 6513 5643 4872 716 -375 -70 A N

ATOM 1510 C2 Gr B 19 41.847 3. 876 17 .046 1. 00 45, .31 A C

ANISOU 1510 C2 Gr B 19 6637 5651 4927 769 -422 -58 A C

ATOM 1511 N2 Gr B 19 40.947 2. 904 17 .256 1. 00 40, .48 A N

ANISOU 1511 N2 Gr B 19 6068 4972 4341 773 -472 -23 A N

ATOM 1512 Nl Gr B 19 42.691 3. 709 15 .973 1. 00 45, .53 A N

ANISOU 1512 Nl Gr B 19 6689 5685 4925 824 -420 -80 A N

ATOM 1513 C6 Gr B 19 43.689 4. 606 15 .594 1. 00 47, .95 A C

ANISOU 1513 C6 Gr B 19 6957 6052 5212 827 -363 115 A C

ATOM 1514 06 Gr B 19. 44.399 4. 362 14 .609 1. 00 45 .18 A 0

ANISOU 1514 06 Gr B 19 6632 5700 4834 881 -360 129 A 0

ATOM 1515 C2* Gr B 19 42.737 6. 699 20 .574 1. 00 49 .81 A c

ANISOU 1515 C2* Gr B 19 6976 6458 5490 635 -291 115 A c

ATOM 1516 02* Gr B 19 41.670 6. 826 21.493 1. 00 45 .93 A ■ 0

ANISOU 1516 02* Gr B 19 6481 S950 5022 593 -297 -85 A 0

ATOM 1517 C3* Gr B 19 44.014 7. 361 21 .071 1. 00 54 .13 A c

ANISOU 1517 C3* Gr B 19 7446 7104 6015 641 -253 169 A c

ATOM 1518 03* Gr B 19 44.223 7. 106 22 .451 1. 00 56 .14 A 0

ANISOU 1518 03* Gr B 19 7664 7422 6246 653 -266 171 A 0

ATOM 1519 P Cr B 20 45.398 6. 114 22 .889 1.00 68 .32 A P

ANISOU 1519 P Cr B 20 9197 9029 7733 732 -295 186 A P

ATOM 1520 OlP Cr B 20 46.552 6. 365 21 .997 1. 00 62 .31 A 0 66888-CU2610B-PROV Appendix 0

SAH_ri boswi tch_structure (3) . txt

ANISOU 1520 OlP Cr B 20 8411 8298 6966 755 -272 233 A 0

ATOM 1521 02 P Cr B 20 45. 558 6. 222 24. 356 1. 00 68.48 A 0

ANISOU 1521 02 P Cr B 20 9168 9123 7728 739 -298 198 A 0

ATOM 1522 05* Cr B 20 44. 796 4. 668 22. 563 1. 00 60. 48 A 0

ANISOU 1522 05* cr B 20 8293 7956 6730 775 - 347 123 A 0

ATOM 1523 C5* Cr B 20 43.632 4. 210 23. 240 1. 00 56.64 A C

ANISOU 1523 C5* Cr B 20 7842 7420 6259 757 - 367 -69 A C

ATOM 1524 C4* Cr B 20 43.201 2. 849 22. 722 1. 00 56. 45 A C

ANISOU 1524 C4* Cr B 20 7897 7312 6237 798 -411 -20 A C

ATOM 1525 04* Cr B 20 42 .704 2. 965 21. 365 1. 00 61. 13 A 0

ANISOU 1525 04* cr B 20 8531 7828 6868 778 -418 -21 A 0

ATOM 1526 CI* cr B 20 43.047 1. 796 20. 641 1. 00 57. 39 A C

ANISOU 1526 CI* Cr B 20 8114 7313 6378 840 -458 -9 A C

ATOM 1527 Nl Cr B 20 43.972 2. 167 19. 537 1. 00 52. 93 A N

ANISOU 1527 Nl Cr B 20 7542 6772 5795 865 -444 -52 A N

ATOM 1528 C2 Cr B 20 44. 170 1. 272 18. 482 1. 00 49. 88 A C

ANISOU 1528 C2 Cr B 20 7216 6335 5399 919 -480 -48 A C

ATOM 1529 02 Cr B 20 43. S69 0. 191 18. 491 1. 00 50. 96 A 0

ANISOU 1529 02 Cr B 20 7408 6404 5550 942 -525 -12 A 0

ATOM 1530 N3 Cr B 20 45.015 1. 616 17. 479 1.00 52. 46 A N

ANISOU 1530 N3 Cr B 20 7539 6686 5706 947 -461 -83 A N

ATOM 1531 C4 Cr B 20 45.643 2. 792 17. 510 1. 00 55. 51 A C

ANISOU 1531 C4 C r B 20 7863 7139 6090 918 -405 121 A C

ATOM 1532 N4 Cr B 20 46.466 3. 088 16. 498 1. 00 50. 19 A N

ANISOU 1532 N4 Cr B 20 7188 6482 5400 948 -379 - 150 A N

ATOM 1533 C5 Cr B 20 45.454 3. 718 18. 578 1. 00 56. 41 A C

ANISOU 1533 C5 Cr B 20 7912 7302 6220 859 -371 130 A c

ATOM 1534 C6 C r B 20 44.619 3. 368 19. 561 1. 00 52. 22 A c

ANISOU 1534 C6 C r B 20 7389 6753 5701 837 -394 -96 A c

ATOM 1535 C2* Cr B 20 43.675 0. 831 21. 641 1. 00 55. 25 A c

ANISOU 153S C2* Cr B 20 7845 7086 6063 899 -476 8 A c

ATOM 1536 02* Cr B 20 42 .670 0 . 041 22 . 244 1. 00 53. 10 A 0

ANISOU 1536 02* Cr B 20 7613 6748 5815 893 -496 65 A 0

ATOM 1537 C3* cr B 20 44. 311 1. 816 22. 613 1. 00 55. 57 A c

ANISOU 1537 C3* Cr B 20 7806 7232 6076 881 -438 -28 A c

ATOM 1538 03* Cr B 20 44. 575 1. 224 23. 875 1. 00 54. 12 A 0

ANISOU 1538 03* Cr B 20 7614 7097 5853 923 -448 -9 A 0

ATOM 1539 P Gr B 21 46.092 0. 984 24. 322 1. 00 54. 33 A P

ANISOU 1539 P Gr B 21 7601 7229 5812 997 -453 -52 A P

ATOM 1540 oip Gr B 21 46.897 2. 133 23. 849 1. 00 53. 64 A 0

ANISOU 1540 OlP Gr B 21 7445 7205 5730 969 -421 122 A 0

ATOM 1541 02 P Gr B 21 46.089 0. 623 25. 757 1. 00 61. 73 A 0

ANISOU 1541 02P Gr B 21 8530 8216 6710 1032 -458 -31 A 0

ATOM 1542 05* Gr B 21 46. 509 -0. 314 23. 486 1. 00 53. 61 A 0

ANISOU 1542 05* Gr B 21 7577 7089 5702 1065 -492 - 34 A 0

ATOM 1543 C5* Gr B 21 45.861 -1. 553 23. 731 1. 00 49. 63 A c

ANISOU 1543 C5* Gr B 21 7145 6511 5200 1097 -522 30 A c

ATOM 1544 C4* Gr B 21 46.233 -2 . 576 22 .673 1. 00 51. 52 A c

ANISOU 1544 C4* Gr B 21 7444 6697 5434 1151 -558 34 A c

ATOM 1545 04* Gr B 21 45.715 -2 . 163 21. 384 1. ,00 51. 69 A 0

ANISOU 1545 04* Gr B 21 7484 6651 5504 1106 -559 23 A 0

ATOM 1546 CI* Gr B 21 46. 558 -2 . 674 20. 368 1. , 00 50. 95 A c

ANISOU 1546 CI* Gr B 21 7416 6557 5386 1163 -580 -2 A c

ATOM 1547 N9 Gr B 21 47.086 -1. 569 19. 574 1. , 00 50. 73 A N

ANISOU 1547 N9 Gr B 21 7343 6571 5360 1137 -547 -53 A N

ATOM 1548 C8 Gr B 21 47.231 -0. 256 19. 953 1. .00 53 . 55 A c

ANISOU 1548 C8 Gr B 21 7628 6992 5727 1082 -500 -86 A c

ATOM 1549 N7 Gr B 21 47.742 0.498 19.019 1. ,00 53 . 23 A N

ANISOU 1549 N7 Gr B 21 7564 6969 5692 1071 -470 ^■125 A N

ATOM 1550 C5 Gr B 21 47.952 -0. 372 17. 955 1. , 00 54 . 81 A C

ANISOU 1550 C5 Gr B 21 7826 7121 5880 1127 -502 •117 A C

ATOM 1551 C4 Gr B 21 47.555 -1. 648 18. , 284 1. ,00 51. , 26 A C

ANISOU 1551 C4 Gr B 21 7434 6620 5421 1167 -553 -76 A c 66888-CU2610B-PROV Appendix D

SAH_n^"boswitch_structure (3) .txt

ATOM 1552 N3 Gr B 21 47.597 -2. 769 17. 525 1.00 48. 57 A N

ANISOU 1552 N3 Gr B 21 7163 6221 5072 1226 -597 -62 A N

ATOM 1553 C2 Gr B 21 48.098 -2. 531 16. 321 1. 00 48.14 A C

ANISOU 1553 C2 Gr B 21 7118 6165 5007 1250 -590 -91 A C

ATOM 1554 N2 Gr B 21 48.210 -3. 538 15. 442 1. 00 47. 03 A N

ANISOU 1554 N2 Gr B 21 7044 5972 4854 1312 -633 -85 A N

ATOM 1555 Nl Gr B 21 48.524 -1. 294 15. 897 1. 00 50. 28 A N

ANISOU 1555 Nl Gr B 21 7337 6485 5282 1216 -535 - 127 A N

ATOM 1556 C6 Gr B 21 48.486 -0. 132 16. 666 1. 00 55. 24 A C

ANISOU 1556 C6 Gr B 21 7892 7168 5927 1151 -486 - 143 A C

ATOM 1557 06 Gr B 21 48.894 0. 938 16. 191 1. 00 59. 54 A o

ANISOU 1557 06 Gr B 21 8395 7747 6482 1124 -434 176 A o

ATOM 1558 C2* Gr B 21 47.662 -3. 465 21. 064 1. 00 50. 48 A C

ANISOU 1558 C2* Gr B 21 7351 6568 5261 1245 -595 -7 A C

ATOM 1559 02* Gr B 21 47.284 -4. 820 21. 200 1. 00 52. 58 A o

ANISOU 1559 02* Gr B 21 7690 6762 5527 1291 -633 43 A o

ATOM 1560 C3* Gr B 21 47.720 -2. 746 22.405 1. 00 51. 02 A C

ANISOU 1560 C3* Gr B 21 7356 6716 5313 1220 -565 -14 A c

ATOM 1561 03* Gr B 21 48.339 -3. 550 23. 398 1. 00 48. 61 A o

ANISOU 1561 03* Gr B 21 7056 6463 4950 1294 -581 -2 A o

ATOM 1562 P Ar B 22 49.546 -2. 941 24. 254 1. 00 54. 52 A P

ANISOU 1562 P Ar B 22 7722 7352 5642 1329 -566 -61 A P

ATOM 1563 OlP Ar B 22 49.459 -1. 468 24. 155 1- 00 S8. 87 A o

ANISOU 1563 OlP Ar B 22 8198 7941 6228 1250 -526 107 A o

ATOM 1564 02P Ar B 22 49.540 -3. 589 25. 583 1. 00 62. 21 A o

ANISOU 1564 02P Ar B 22 8710 8358 6568 1385 -577 -27 A o

ATOM 1565 05* Ar B 22 50.850 -3. 422 23. 463 1. 00 51. 39 A o

ANISOU 1565 05* Ar B 22 7323 6997 5207 1400 -584 104 A o

ATOM 1566 C5* Ar 8 22 51.347 -2. 634 22. 389 1.00 49. 45 A c

ANISOU 1566 C5* Ar B 22 7039 6766· 4986 1368 -562 155 A c

ATOM 1567 C4* Ar B 22 52.553 -3. 287 21.738 1. 00 46. 39 A c

ANISOU 1567 C4* Ar B 22 6656 6413 4556 1447 -580 187 A c

ATOM 1568 04* Ar B 22 52.887 -4. 515 22.431 1. 00 44. 61 A o

ANISOU 1568 04* Ar B 22 6472 6201 4275 1535 -620 160 A o

ATOM 1569 CI* Ar B 22 53.051 -5. 578 21. 512 1. 00 45. 62 A c

ANISOU 1569 CI* Ar B 22 6673 6269 4393 1589 -653 138 A c

ATOM 1570 N9 Ar B 22 51.961 -6. 527 21. 728 1. 00 42. 84 A N

ANISOU 1570 N9 Ar B 22 6407 5812 4059 1591 -680 -65 A N

ATOM 1571 C8 Ar B 22 50.869 -6. 344 22. 528 1. 00 44. 82 A c

ANISOU 1571 C8 Ar B 22 6667 6021 4340 1539 -668 -20 A c

ATOM 1572 N7 Ar B 22 50.044 -7. 362 22. 541 1. 00 49. 68 A N

ANISOU 1572 N7 Ar B 22 7363 6536 4978 1552 -691 42 A N

ATOM 1573 C5 Ar B 22 50.636 -8. 279 21. 690 1. 00 42. 70 A c

ANISOU 1573 C5 Ar B 22 6526 5625 4073 1618 -724 36 A c

ATOM 1574 C4 Ar B 22 51.819 -7. 781 21. 179 1. 00 42. 32 A c

ANISOU 1574 C4 Ar B 22 6424 5665 3988 1645 -718 -29 A c

ATOM 1575 N3 Ar B 22 52.650 -8.400 20.325 1.0045.07 A N

ANISOU 1575 N3 Ar B 22 6798 6019 4308 1711 -743 -51 A N

ATOM 1576 C2 Ar B 22 52.185 -9. 607 20.006 1. 00 43. 32 A C

ANISOU 1576 C2 Ar B 22 6664 5701 4096 1749 -780 -6 A c

ATOM 1577 Nl Ar B 22 51.067 -10. 217 20. 419 1. 00 48. ,17 A N

ANISOU 1577 Nl Ar B 22 7335 6219 4750 1727 -791 55 A N

ATOM 1578 C6 Ar B 22 50.252 -9.570 21.277 1. 00 43. 31 A c

ANISOU 1578 C6 Ar B 22 6690 5601 4164 1660 -761 79 A c

ATOM 1579 N6 Ar B 22 49.133 -10. 173 21. 692 1.00 42. ,21 A N

ANISOU 1579 N6 Ar B 22 6604 5363 4070 1636 -765 141 A N

ATOM 1580 C2* Ar B 22 53.087 -4. 976 20. 110 1.00 46. ,78 A c

ANISOU 1580 C2* Ar B 22 6814 6382 4577 1549 -633 165 A c

ATOM 1581 02* Ar B 22 54.424 -4. 779 19.693 1.00 48. ,05 A o

ANISOU 1581 02* Ar B 22 6924 6627 4706 1595 -621 224 A o

ATOM 1582 C3* Ar B 22 52.336 -3. 659 20. 278 1.00 52.03 A c

ANISOU 1582 C3* Ar 8 22 7432 7044 5295 1449 -S90 172 A c

ATOM 1583 03* Ar B 22 52.894 -2. 645 19. 458 1.00 56.45 A o 66888-CU2610B-PROV Appendix D

SAH_ri bosw tch_structure (3) . txt

ANISOU 1583 03* ΑΓ 8 22 7937 7638 5874 1417 -549 223 A o

ATOM 1584 P Gr B 23 51.936 -1. 701 18. 596 1. 00 42. 69 A P

ANISOU 1584 P Gr B 23 6205 5824 4193 1333 -51S - 212 A P

ATOM 1585 OlP Gr B 23 52.664 -0. 440 18. 327 1. 00 60. 54 A o

ANISOU 1585 OIP Gr B 23 8383 8151 6470 1297 -456 - 269 A o

ATOM 1586 02P Gr B 23 50.611 -1.668 19.255 1. 00 42. 15 A 0

ANISOU 1586 02 Gr B 23 6163 5695 4156 1278 -527 - 165 A 0

ATOM 1587 05* Gr B 23 51.797 -2. 523 17. 231 1. 00 39. 29 A 0

ANISOU 1587 05* Gr B 23 5856 5311 3759 1377 -545 - 191 A 0

ATOM 1588 C5* Gr B 23 52.969 -2. 897 16. 520 1. 00 47. 82 A C

ANISOU 1588 C5* Gr B 23 6935 6431 4801 1447 -545 - 223 A C

ATOM 1589 C4* Gr B 23 52.773 -4. 236 15. 836 1.00 47. 33 A c

ANISOU 1589 C4* Gr B 23 6967 6297 4720 1515 -603 - 191 A c

ATOM 1590 04* Gr B 23 52.573 -5. 265 16.836 1. 00 46.52 A o

ANISOU 1590 04* Gr B 23 6894 6184 4597 1549 -647 - 158 A o

ATOM 1591 CI* Gr B 23 51.663 -6. 237 16. 353 1. 00 41.43 A c

ANISOU 1591 CI* Gr B 23 6340 5429 3973 1563 -695 114 A c

ATOM 1592 C2* Gr B 23 51.247 -5. 813 14.944 1. 00 42. 63 A c

ANISOU 1592 C2* Gr B 23 6522 5522 4155 1544 -689 125 A c

ATOM 1593 02* Gr B 23 52.006 -6. 521 13. 983 1. 00 45. 75 A o

ANISOU 1593 02* Gr B 23 6956 5914 4513 1624 -713 - 141 A o

ATOM 1594 C3* Gr B 23 51.553 -4. 319 14. 933 1. 00 42. 45 A c

ANISOU 1594 C3* Gr B 23 6420 5566 4144 1484 -622 - 159 A c

ATOM 1595 03* Gr B 23 51.899 -3. 868 13. 630 1. 00 41. 00 A o

ANISOU 1595 03* Gr B 23 6245 5375 3958 1499 -597 183 A o

ATOM 1596 N9 Gr B 23 50.550 -6. 343 17. 294 1. 00 37. 12 A N

ANISOU 1596 N9 Gr B 23 5807 4834 3462 1513 -703 -70 A N

ATOM 1597 C8 Gr B 23 49.945 -5. 318 17. 978 1. 00 35. 35 A c

ANISOU 1597 C8 Gr B 23 5533 4629 3270 1434 -666 -67 A c

ATOM 1598 N7 Gr B 23 48.975 -5. 712 18. 754 1. 00 37.61 A N

ANISOU 1598 N7 Gr 8 23 5846 4860 3582 1407 -679 -21 A N

ATOM 1599 C5 Gr B 23 48.932 -7.088 18. 577 1. 00 34. 98 A c

ANISOU 1599 C5 Gr B 23 5586 4465 3241 1470 -725 9 A c

ATOM 1600 C4 Gr B 23 49.897 -7.494 17. 681 1. 00 38. 88 A c

ANISOU 1600 C4 Gr B 23 6095 4980 3697 1537 -743 -22 A c

ATOM 1601 Nl Gr B 23 48.374 -9. 341 18. 709 1. 00 38. 23 A N

ANISOU 1601 Nl Gr B 23 6118 4742 3664 1548 -792 78 A N

ATOM 1602 C2 Gr B 23 49.364 -9. 650 17. 807 1. 00 41. 07 A C

ANISOU 1602 C2 Gr B 23 6489 5131 3982 1613 -813 41 A c

ATOM 1603 N3 Gr B 23 50.169 -8. 750 17. 253 1. 00 39. 78 A N

ANISOU 1603 N3 Gr B 23 6274 5048 3791 1612 -788 -10 A N

ATOM 1604 C6 Gr B 23 48.082 -8.058 19.161 1. 00 37. 54 A C

ANISOU 1604 C6 Gr B 23 5965 4707 3592 1475 -749 65 A C

ATOM 1605 06 Gr B 23 47.167 -7. 883 19. 977 1.00 46. ,13 A o

ANISOU 1605 06 Gr B 23 7047 5764 4715 1423 -733 102 A o

ATOM 1606 N2 Gr B 23 49.497 -10.946 17. 492 1. ,00 39. ,64 A N

ANISOU 1606 N2 Gr B 23 6378 4891 3794 1682 -857 59 A N

ATOM 1607 P Ar B 24 50.826 -3. 114 12. .713 1. ,00 49. .93 A P

ANISOU 1607 P Ar B 24 7407 6432 5133 1447 -582 ^•173 A P

ATOM 1608 OlP Ar B 24 51.571 -2. 296 11. ,730 1.00 54. ,13 A o

ANISOU 1608 OlP Ar B 24 7915 6999 5651 1461 -525 ^■203 A o

ATOM 1609 02 P Ar B 24 49.828 -2. ,474 13. ,597 1. ,00 44, ,55 A o

ANISOU 1609 02P Ar B 24 6699 5734 4497 1361 -570 •154 A o

ATOM 1610 05* Ar B 24 50.110 -4. ,318 11. .943 1. ,00 50. .03 A o

ANISOU 1610 05* Ar B 24 7518 6343 5149 1496 -655 ^•149 A o

ATOM 1611 C5* Ar B 24 50.875 -5. ,172 11. .100 1. .00 48, .03 A c

ANISOU 1611 C5* Ar B 24 7308 6088 4852 1587 -683 -162 A c

ATOM 1612 C4* Ar B 24 50.095 -6, .429 10, .765 1. ,00 44, .10 A c

ANISOU 1612 C4* Ar B 24 6895 5491 4369 1624 -762 -140 A c

ATOM 1613 04* Ar B 24 49.979 -7, .256 11.949 1, .00 45 .33 A o

ANISOU 1613 04* Ar B 24 7051 5642 4531 1623 -791 -113 A o

ATOM 1614 CI* Ar B 24 48.724 -7. .911 11 .960 1, .00 42 .66 A c

ANISOU 1614 CI* Ar B 24 6767 5197 4246 1600 -841 -86 A c 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) .txt

ATOM 1615 N9 ΑΓ B 24 48.024 -7. 571 13. 196 1. .00 42 . 97 A N

ANISOU 1615 N9 Ar B 24 6770 5235 4323 1526 -821 - 56 A N

ATOM 1616 C8 Ar B 24 47. 715 -6. 321 13. 657 1. 00 39. 48 A C

ANISOU 1616 C8 ΑΓ B 24 6268 4834 3899 1449 -769 -58 A C

ATOM 1617 N7 Ar B 24 47.078 -6. 325 14. 804 1. 00 38. 84 A N

ANISOU 1617 N7 ΑΓ B 24 6168 4743 3847 1400 -763 -27 A N

ATOM 1618 C5 Ar B 24 46.963 -7. 669 15. 117 1. 00 40. 48 A C

ANISOU 1618 C5 Ar B 24 6427 4896 4056 1446 -808 2 A c

ATOM 1619 C4 Ar B 24 47. 541 -8. 451 14. 136 1.00 43 . 80 A c

ANISOU 1619 C4 Ar B 24 6896 5296 4450 1522 -846 -18 A c

ATOM 1620 N3 Ar B 24 47. 613 -9. 791 14. 110 1. 00 44. 25 A N

ANISOU 1620 N3 Ar B 24 7011 5298 4503 1583 -894 -1 A N

ATOM 1621 C2 Ar B 24 47.037 -10. 316 15. 190 1. 00 43. 41 A C

ANISOU 1621 C2 Ar B 24 6913 5155 4427 1560 -896 43 A c

ATOM 1622 Nl Ar B 24 46.443 -9. 694 16. 213 1. 00 40. 88 A N

ANISOU 1622 Nl Ar B 24 6550 4850 4131 1492 -859 69 A N

ATOM 1623 C6 Ar B 24 46. 386 -8. 346 16. 210 1.00 40. 98 A C

ANISOU 1623 C6 Ar B 24 6505 4922 4145 1432 -817 47 A C

ATOM 1624 N6 Ar B 24 45. 792 -7. 722 17. 232 1. 00 47. 82 A N

ANISOU 1624 N6 Ar B 24 7330 5804 5035 1367 -782 71 A N

ATOM 1625 C2* Ar B 24 47.970 -7. 484 10. 702 1. 00 45 . 67 A C

ANISOU 1625 C2* Ar B 24 7184 5514 4655 1590 -853 - 103 A c

ATOM 1626 02* Ar B 24 48.092 -8. 473 9. 700 1. 00 45. 43 A 0

ANISOU 1626 02* Ar B 24 7223 5430 4610 1670 -910 116 A 0

ATOM 1627 C3* Ar B 24 48.663 -6. 179 10. 323 1. 00 45. 73 A C

ANISOU 1627 C3* Ar B 24 7138 5604 4632 1575 -784 - 128 A C

ATOM 1628 03* Ar B 24 48. 619 - 5 . 949 8. 921 1. 00 45 . 52 A 0

ANISOU 1628 03* Ar B 24 7154 5550 4593 1615 -789 - 149 A 0

ATOM 1629 P Gr B 25 47. 619 -4. 843 8. 347 1. 00 55. 08 A P

ANISOU 1629 P Gr B 25 8365 6722 5839 1559 - 764 - 153 A P

ATOM 1630 OlP Gr B 25 47. 651 - 3 .681 9. 262 1.00 62 . 58 A 0

ANISOU 1630 oip Gr B 25 9238 7732 6807 1476 -696 - 146 A 0

ATOM 1631 02P Gr B 25 47. 918 -4 . 658 6. 909 1. 00 57. 41 A 0

ANISOU 1631 02P Gr B 25 8704 7009 6098 1627 -760 - 176 A 0

ATOM 1632 05* Gr B 25 46.197 - 5 . 563 8. 466 1. 00 42 . S8 A 0

ANISOU 1632 05* Gr B 25 6828 5033 4318 1533 -836 - 139 A 0

ATOM 1633 C5* Gr B 25 45.050 -4. 806 8. 825 1. 00 49. 38 A C

ANISOU 1633 C5* Gr B 25 7668 5861 5235 1450 -824 - 128 A C

ATOM 1634 C4* Gr B 25 44. 530 - 5 . 238 10. 184 1. 00 50. 66 A c

ANISOU 1634 C4* Gr 8 25 7803 6005 5440 1393 -835 -96 A c

ATOM 1635 04* Gr B 25 45 . 579 -5. 109 11. 177 1. 00 46. 51 A 0

ANISOU 1635 04* Gr B 25 7226 5571 4876 1389 -790 -86 A 0

ATOM 1636 CI* Gr B 25 45 .033 -4. 615 12 . 386 1. 00 44. 12 A C

ANISOU 1636 CI* Gr B 25 6874 5282 4606 1312 -762 -62 A C

ATOM 1637 N9 Gr B 25 45. 566 -3. 279 12. 627 1. 00 45 . 62 A N

ANISOU 1637 N9 Gr B 25 6999 5558 4776 1272 -692 -78 A N

ATOM 1638 C8 Gr B 25 46. 389 -2 . 553 11. 801 1. 00 50. 02 A c

ANISOU 1638 C8 Gr B 25 7541 6165 5298 1297 - 651 107 A c

ATOM 1639 N7 Gr B 25 46. 702 -1. 381 12 . 281 1 - 00 53. 27 A N

ANISOU 1639 N7 Gr B 25 7887 6643 5711 1245 -586 118 A N

ATOM 1640 C5 Gr B 25 46.043 -1. 325 13. 502 1. 00 49. 63 A c

ANISOU 1640 C5 Gr B 25 7396 6180 5281 1186 -589 -95 A c

ATOM 1641 C4 Gr B 25 45 . 338 -2 .486 13. 730 1. 00 46. 27 A c

ANISOU 1641 C4 Gr B 25 7021 5683 4877 1202 -650 -67 A . c

ATOM 1642 N3 Gr B 25 44. 575 -2 . 811 14. 801 1. 00 48. , 65 A N

ANISOU 1642 N3 Gr B 25 7316 5958 5212 1161 -663 - 34 A N

ATOM 1643 C2 Gr B 25 44 .550 - 1. 839 15. .704 1. 00 49. 58 A c

ANISOU 1643 C2 Gr B 25 7370 6133 5333 1102 -615 - 34 A c

ATOM 1644 N2 Gr B 25 43 .839 -1. 999 16. , 829 1. .00 48. , 71 A N

ANISOU 1644 N2 Gr B 25 7248 6009 5251 1062 -617 -1 A N

ATOM 1645 Nl Gr B 25 45 .220 -0. 646 15. .567 1. , 00 49. .48 A N

ANISOU 1645 Nl Gr B 25 7303 6194 5302 1081 -559 -67 A N

ATOM 1646 C6 Gr B 25 46.008 -0. 296 14.474 1. , 00 48. , 39 A C 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) . txt

ANISOU 1646 C6 Gr B 25 7169 6079 5138 1118 -538 -98 A C

ATOM 1647 06 Gr B 25 46.573 0. 806 14 .445 1. 00 48.05 A o

ANISOU 1647 06 Gr B 25 7071 6096 5089 1091 -479 125 A o

ATOM 1648 C2* Gr B 25 43.517 -4. 628 12 .222 1. 00 55.48 A C

ANISOU 1648 C2* Gr B 25 8340 6625 6116 1262 -79^'4 -50 A C

ATOM 1649 02* Gr B 25 42.992 -5.875 12 .631 1. 00 60.46 A o

ANISOU 1649 02* Gr B 25 9008 7183 6783 1274 -845. -25 A o

ATOM 1650 C3* Gr B 25 43.379 -4.402 10 .721 1.00 56.44 A C

ANISOU 1650 C3* Gr B 25 8504 6712 6229 1301 -814 -83 A C

ATOM 1651 03* Gr B 25 42.141 -4. 894 10 .228 1. 00 54.63 A o

ANISOU 1651 03* Gr B 25 8319 6381 6058 1294 -873 -86 A 0

ATOM 1652 P Cr B 26 41.013 -3.862 9 .756 1. 00 50.33 A P

ANISOU 1652 P Cr B 26 7767 5801 5553 1241 -865 -99 A P

ATOM 1653 OlP Cr B 26 39.962 -4. 627 9.048 1. 00 59.86 A o

ANISOU 1653 OlP Cr B 26 9026 6905 6814 1261 -942 118 A o

ATOM 1654 02 P Cr B 26 41.691 -2. 736 9 .076 1. 00 40.99 A o

ANISOU 1654 02 P Cr B 26 6572 4684 4317 1258 -810 - 118 A o

ATOM 1655 05* Cr 8 26 40.418 -3. 321 11 .139 1. 00 54.30 A o

ANISOU 1655 05* Cr B 26 8213 6320 6100 1147 -826 -66 A o

ATOM 1656 C5* Cr B 26 39.811 -4. 227 12.053 1. 00 53.80 A c

ANISOU 1656 C5* Cr B 26 8149 6204 6087 1120 -854 -36 A c

ATOM 1657 C4* Cr B 26 39.546 -3. 560 13 .391 1. 00 47.80 A c

ANISOU 1657 C4* Cr B 26 7331 5487 5344 1044 -801 -4 A c

ATOM 1658 04* Cr B 26 40.799 -3. 157 13 .998 1. 00 41.25 A o

ANISOU 1658 04* Cr B 26 6462 4761 4448 1057 -751 -1 A o

ATOM 1659 CI* Cr B 26 40.596 -1. 983 14 .764 1. 00 44.57 A c

ANISOU 1659 CI* Cr B 26 6826 5236 4875 989 -695 6 A c

ATOM 1660 Nl Cr B 26 41.502 -0. 909 14 .261 1.00 43.19 A N

ANISOU 1660 Nl Cr B 26 6620 5137 4652 997 -647 -25 A N

ATOM 1661 C2 Cr B 26 41.739 0. 221 15 .052 1. 00 42.82 A c

ANISOU 1661 C2 Cr B 26 6509 5164 .4597 944 -587 -28 A c

ATOM 1662 02 Cr B 26 41.191 0. 312 16.158 1. 00 42.24 A o

ANISOU 1662 02 Cr B 26 6407 5095 4549 896 -578 -4 A o

ATOM 1663 N3 Cr B 26 42.564 1. 189 14 .583 1. 00 37.54 A N

ANISOU 1663 N3 cr B 26 5810 4556 3896 948 -538 -58 A N

ATOM 1664 C4 cr B 26 43.136 1.056 13 .386 1. 00 38.35 A c

ANISOU 1664 C4 Cr B 26 5948 4653 3971 1006 -543 -79 A c

ATOM 1665 N4 Cr B 26 43.942 2. 037 12 .968 1. 00 40.94 A N

ANISOU 1665 N4 Cr B 26 6243 5038 4274 1007 -483 104 A N

ATOM 1666 C5 Cr B 26 42.908 -0. 088 12 .566 1. 00 38.58 A c

ANISOU 1666 C5 Cr B 26 6047 4614 3998 1067 -607 -76 A c

ATOM 1667 C6 Cr B 26 42.092 -1. 036 13.038 1. 00 39.99 A c

ANISOU 1667 C6 Cr B 26 6251 4729 4213 1059 -660 -52 A c

ATOM 1668 C2* Cr B 26 39.116 -1. 624 14.652 1. 00 48.00 A c

ANISOU 1668 C2* Cr B 26 7263 . S595 5378 929 -709 12 A c

ATOM 1669 02* Cr B 26 38.399 -2. 166 15 .744 1. 00 54.06 A o

ANISOU 1669 02* Cr B 26 ^• 8021 6328 6191 891 -713 51 A o

ATOM 1670 C3* Cr B 26 38.736 -2. 275 13 .327 1. 00 48.42 A c

ANISOU 1670 C3* Cr B 26 7377 5569 5450 977 -769 -12 A c

ATOM 1671 03* Cr B 26 37.347 -2. 567 13 .273 1. 00 53.73 A o

ANISOU 1671 03* Cr B 26 8063 6150 6200 940 -807 -8 A o

ATOM 1672 P Cr B 27 36.383 -1. 675 12 .360 1. 00 61.46 A P

ANISOU 1672 P Cr B 27 9048 7094 7209 916 -818 -39 A P

ATOM 1673 OlP Cr B 27 34.996 -2. 143 12 .581 1. 00 55.02 A o

ANISOU 1673 OlP Cr B 27 8235 6189 6483 874 -858 -33 A o

ATOM 1674 02P Cr B 27 36.947 -1. 650 10 .992 1. 00 57.99 A o

ANISOU 1674 02 P Cr B 27 8652 6658 6721 990 -841 -77 A o

ATOM 1675 05* Cr B 27 36.540 -0. 210 12 .984 1. 00 51.25 A o

ANISOU 1675 05* Cr B 27 7700 5881 5892 857 -743 -30 A o

ATOM 1676 C5* Cr B 27 36.031 0. 075 14 .282 1. 00 49.50 A c

ANISOU 1676 C5* Cr B 27 7431 5673 5703 787 -711 3 A c

ATOM 1677 C4* Cr B 27 36.520 1. 426 14 .770 1. 00 44.81 A c

ANISOU 1677 C4* Cr B 27 6785 5167 5072 749 -641 1 A c 66888-CU26108-PROV Appendix D

SAH_riboswitch_structure (3) .txt

ATOM 1678 04* Cr B 27 37.962 1, 400 14 .924 1. ,00 43 .53 A 0

ANISOU 1678 04* Cr B 27 6610 5084 4845 789 -612 -4 A 0

ATOM 1679 Cl* Cr B 27 38.498 2. 662 14 .569 1. 00 38. .18 A C

ANISOU 1679 CI* Cr B 27 5904 4465 4135 777 -558 -28 A C

ATOM 1680 Nl Cr B 27 39.366 2. 501 13 .368 1. 00 37. ,02 A N

ANISOU 1680 Nl Cr B 27 5794 4326 3945 848 -563 -54 A N

ATOM 1681 C2 Cr B 27 40.347 3. 460 13 .097 1. 00 37. IS A C

ANISOU 1681 C2 Cr B 27 5781 4412 3921 853 -501 -74 A C

ATOM 1682 02 Cr B 27 40.476 4.423 13 .863 1. 00 37. 20 A o

ANISOU 1682 02 Cr B 27 5730 4470 3933 799 -448 -75 A 0

ATOM 1683 N3 Cr B 27 41.131 3. 306 12 .001 1. 00 39. ,58 A N

ANISOU 1683 N3 Cr B 27 6123 4726 4189 920 -499 -93 A N

ATOM 1684 C4 Cr B 27 40.959 2. 253 11.199 1. 00 35. 17 A C

ANISOU 1684 C4 Cr B 27 5627 4111 3625 983 -562 -95 A c

ATOM 1685 N4 Cr B 27 41.755 2. 143 10 .131 1. 00 36. 33 A N

ANISOU 1685 N4 Cr B 27 5807 4269 3726 1053 -556 113 A N

ATOM 1686 C5 Cr B 27 39.964 1. 265 11 .458 1. 00 36. 71 A C

ANISOU 1686 C5 Cr B 27 5851 4234 3863 976 -631 -81 A c

ATOM 1687 C6 Cr B 27 39.198 1. 428 12 .542 1. 00 42. 12 A c

ANISOU 1687 C6 Cr B 27 6500 4911 4593 906 -626 -59 A c

ATOM 1688 C2* Cr B 27 37.310 3. 586 14 .328 1.00 39. 79 A c

ANISOU 1688 C2* cr B 27 6104 4631 4382 724 -549 -32 A c

ATOM 1689 02* Cr B 27 36.920 4.201 15 .539 1. 00 36. 44 A 0

ANISOU 1689 02* Cr B 27 5628 4239 3980 656 -514 -14 A 0

ATOM 1690 C3* Cr B 27 36.275 2. 589 13.820 1. 00 41.18 A c

ANISOU 1690 C3* Cr B 27 6330 4712 4606 741 -621 -29 A c

ATOM 1691 03* Cr B 27 34.951 3. 086 13 .952 1. 00 40. 83 A 0

ANISOU 1691 03* Cr B 27 6274 4621 4617 686 -627 -26 A 0

ATOM 1692 P cr B 28 34.128 3. 482 12 .638 1. 00 39. 65 A P

ANISOU 1692 P Cr B 28 6165 4415 4485 706 -660 -58 A P

ATOM 1693 01 P Cr B 28 32.767 3. 883 13.058 1. 00 53.00 A 0

ANISOU 1693 01 P Cr B 28 7833 6065 6239 643 -667 -53 A 0

ATOM 1694 029 Cr B 28 34.307 2. 397 11.646 1.00 49. 50 A 0

ANISOU 1694 02P Cr B 28 7469 5613 5725 781 -723 -78 A 0

ATOM 1695 05* Cr B 28 34.903 4. 774 12 .100 1. 00 40. 86 A 0

ANISOU 1695 05* Cr B 28 6311 4633 4581 717 -596 -74 A 0

ATOM 1696 C5* Cr B 28 34.940 5. 961 12 .884 1. 00 38. 76 A c

ANISOU 1696 CS* Cr B 28 5992 4421 4314 654 -529 -64 A c

ATOM 1697 C4* Cr B 28 36.020 6.907 12 .388 1. 00 35.59 A c

ANISOU 1697 C4* Cr B 28 5584 4079 3860 67S -464 -79 A c

ATOM 1698 04* Cr B 28 37.306 6. 238 12 .434 1. 00 38. 43 A 0

ANISOU 1698 04* Cr B 28 5942 4481 4179 720 -459 -80 A 0

ATOM 1699 Cl* Cr B 28 38.110 6. 686 11 .358 1. 00 34. 37 A c

ANISOU 1699 Cl* cr B 28 5452 3985 3620 772 -424 -98 A c

ATOM 1700 Nl Cr B 28 38.442 5.526 10.479 1.00 34. 39 A N

ANISOU 1700 Nl Cr B 28 5513 3955 3597 854 -481 105 A N

ATOM 1701 C2 Cr B 28 39.602. 5. 569 9 .701 1. 00 33. 95 A c

ANISOU 1701 C2 Cr B 28 5474 3934 3490 916 -449 117 A c

ATOM 1702 02 Cr B 28 40.324 6. 569 9 .762 1. 00 35. 79 A 0

ANISOU 1702 02 Cr B 28 5671 4220 3706 897 -371 122 A 0

ATOM 1703 N3 Cr B 28 39.901 4. 516 8 .903 1. 00 36. 10 A N

AN SOU 1703 N3 Cr B 28 5801 4179 3736 994 -502 125 A N

ATOM 1704 C4 Cr B 28 39.092 3. 457 8 .868 1. 00 38. 91 A C

ANISOU 1704 C4 Cr B 28 6191 4472 4121 1009 -584 125 A C

ATOM 1705 N4 Cr B 28 39.429 2. 441 8.066 1. 00 41. 61 A N

ANISOU 1705 N4 Cr B 28 6586 4786 4437 1088. -637 ^■138 A N

ATOM 1706 CS Cr B 28 37.903 3. 392 9 .653 1. 00 37. 82 A C

ANISOU 1706 C5 Cr B 26 6033 4293 4044 942 -614 114 A c

ATOM 1707 C6 Cr B 28 37.620 4. 439 10.436 1- 00 38. 13 A c

ANISOU 1707 C6 Cr B 28 6020 436S 4103 868 -560 102 A c

ATOM 1708 C2* Cr B 28 37.320 7. 778 10 .644 Ϊ. 00 36.06 A c

ANISOU 1708 C2* Cr B 28 5686 4169 3844 760 -400 ^•106 A c

ATOM 1709 02* Cr B 28 37.626 9. 040 11 .201 1. 00 35. .75 A 0 6688&-CU2610B-PROV Appendix 0

SAH_ri boswi tch_structure (3) .txt

ANISOU 1709 02* Cr B 28 5595 4180 3809 703 -320 ^■106 A 0

ATOM 1710 C3* Cr B 28 35.888 7. .356 10. 940 1. .00 33. 77 A C

ANISOU 1710 C3* Cr B 28 5407 3818 3606 728 -464 ^■100 A C

ATOM 1711 03* Cr B 28 34.997 8. .457 10. 830 1. .00 40. 74 A 0

ANISOU 1711 03* Cr B 28 6284 4685 4510 689 -439 104 A 0

ATOM 1712 P Ar B 29 34.152 8.658 9. 486 1. ,00 38. 36 A P

ANISOU 1712 P Ar B 29 6047 4324 4204 742 -474 •124 A P

ATOM 1713 OlP Ar B 29 32.852 9. .259 9. 857 1. 00 42. 49 A 0

ANISOU 1713 OIP Ar B 29 6552 4818 4775 686 -484 124 A 0

ATOM 1714 02P Ar B 29 34.187 7. ,381 8. 740 1. ,00 48. 76 A 0

ANISOU 1714 02P Ar B 29 7415 5599 5512 815 -550 138 A 0

ATOM 1715 05* Ar B 29 35.003 9. ,735 8.662 1. ,00 42. 95 A 0

ANISOU 1715 05* Ar B 29 6647 4940 4733 779 -394 128 A 0

ATOM 1716 C5* Ar B 29 35.144 11. .063 9. 151 1. 00 37. 95 A C

ANISOU 1716 C5* Ar B 29 5971 4344 4105 721 -310 120 A C

ATOM 1717 C4* Ar B 29 34.857 12. .081 8. 059 1. .00 40. 05 A C

ANISOU 1717 C4* Ar B 29 6284 4588 4345 760 -270 127 A c

ATOM 1718 04* Ar B 29 35.836 11. ,953 6. 996 1.00 42. 21 A 0

ANISOU 1718 04* Ar B 29 6603 4869 4564 843 -241 129 A 0

ATOM 1719 Cl* Ar B 29 35.170 11. ,993 5. 753 1.00 44. 04 A C

ANISOU 1719 CI* Ar B 29 6911 5053 4767 920 -274 140 A c

ATOM 1720 N9 Ar B 29 35.954 11. .257 4. 767 1. ,00 50. 39 A N

ANISOU 1720 N9 Ar B 29 7769 5857 5521 1016 -290 146 A N

ATOM 1721 C8 Ar B 29 35.906 9. ,913 4. 517 1. ,00 47. 00 A c

ANISOU 1721 C8 Ar B 29 7366 5405 5087 1064 -380 161 A c

ATOM 1722 N7 Ar B 29 36.724 9. .522 3. 569 1. 00 45. 82 A N

ANISOU 1722 N7 Ar B 29 7265 5262 4882 1153 -373 164 A N

ATOM 1723 C5 Ar B 29 37.353 10. ,690 3. 168 1. 00 42. 64 A c

ANISOU 1723 C5 Ar B 29 6867 4886 4448 1163 -266 147 A c

ATOM 1724 C4 Ar B 29 36.889 11. ,769 3. 897 1. 00 45. 19 A c

ANISOU 1724 C4 Ar B 29 7144 5217 4809 1078 -214 137 A c

ATOM 1725 N3 Ar B 29 37.278 13. ,048 3. 775 1. 00 42. 72 A N

ANISOU 1725 N3 Ar B 29 6822 4922 4489 1060 -106 121 A N

ATOM 1726 C2 Ar B 29 38.205 13. 173 2. 827 1. 00 43. 39 A c

ANISOU 1726 C2 Ar B 29 6947 5017 4522 1137 -47 - 112 A c

ATOM 1727 Nl Ar B 29 38.745 12. 229 2.048 1. 00 47. 29 A N

ANISOU 1727 Nl Ar B 29 7488 5509 4970 1226 -85 118 A N

ATOM 1728 C6 Ar B 29 38.335 10. 953 2. 194 1. 00 42. 41 A c

ANISOU 1728 C6 Ar B 29 6880 4874 4360 1242 -199 138 A c

ATOM 1729 N6 Ar B 29 38.872 10. ,007 1. 417 1. 00 43. 88 A N

ANISOU 1729 N6 Ar B 29 7114 5058 4502 1333 -239 147 A N

ATOM 1730 C2* Ar B 29 33.804 11. ,376 6. 021 1. 00 39. 45 A c

ANISOU 1730 C2* Ar B 29 6333 4425 4230 901 -372 155 A c

ATOM 1731 02* Ar B 29 32.880 11. .789 5.035 1. 00 41. 53 A 0

ANISOU 1731 02* Ar B 29 6654 4647 4478 956 -399 172 A 0

ATOM 1732 C3* Ar B 29 33.486 11. ,953 7. 398 1. 00 43. 38 A c

ANISOU 1732 C3* Ar B 29 6755 4947 4779 791 -340 141 A c

ATOM 1733 03* Ar B 29 32.870 13. .230 7. 287 1. 00 43. 59 A 0

ANISOU 1733 03* Ar B 29 6783 4968 4811 766 -291 139 A 0

ATOM 1734 P Gr B 30 31.927 13. .777 8.456 1. ,00 36. 86 A P

ANISOU 1734 P Gr B 30 5872 4118 4016 669 -290 133 A P

ATOM 1735 OIP Gr B 30 30.764 12. .868 8. 556 1.00 38. 90 A 0

ANISOU 1735 OIP Gr B 30 6137 4329 4315 668 -388 146 A 0

ATOM 1736 02P Gr B 30 31.713 15. .222 8. 222 1. ,00 38. 29 A 0

ANISOU 1736 02P Gr B 30 6058 4302 4187 655 -216 130 A o

ATOM 1737 05* Gr B 30 32.832 13. .609 9. 766 1. ,00 39. 93 A 0

ANISOU 1737 05* Gr B 30 6186 4563 4422 600 -253 118 A 0

ATOM 1738 C5* Gr B 30 32.320 13.931 11.057 1. .00 42. 83 A c

ANISOU 1738 C5* Gr B 30 6492 4949 4834 514 -245 110 A c

ATOM 1739 C4* Gr B 30 32.659 IS. .363 11. 433 1. .00 37. 25 A c

ANISOU 1739 C4* Gr B 30 5748 4278 4127 466 -154 108 A c

ATOM 1740 04* Gr B 30 31.812 16. .285 10. 696 1. .00 42. 25 A 0

ANISOU 1740 04* Gr B 30 6420 4875 4757 481 -138 •112 A 0 _^

PCT/US2011/041098

66888-CU2610B-PROV Appendix 0

SAH_riboswitch_structure (3).txt

ATOM 1741 CI* Gr B 30 31.257 17. 202 11. 615 1. 00 39. 44 A C

ANISOU 1741 CI* Gr B 30 6015 4534 4435 406 -105 - 110 A C

ATOM 1742 N9 Gr B 30 30.017 17. 751 11. 076 1. 00 35. 39 A N

ANISOU 1742 N9 Gr B 30 5539 3976 3931 418 -125 - 115 A N

ATOM 1743 C8 Gr B 30 28.732 17. 334 11. 319 1. 00 35. 75 A C

ANISOU 1743 C8 Gr B 30 5583 3989 4012 402 -197 - 120 A C

ATOM 1744 N7 Gr B 30 27.832 18. 037 10. 687 1. 00 42. 97 A N

ANISOU 1744 N7 Gr B 30 6532 4871 4924 424 -200 130 A N

ATOM 1745 C5 Gr B 30 28.568 18. 979 9. 980 1. 00 36. 39 A C

ANISOU 174S C5 Gr B 30 5731 4046 4048 458 -122 - 126 A C

ATOM 1746 C4 Gr B 30 29.913 18. 812 10. 212 1. 00 34. 21 A C

ANISOU 1746 C4 Gr B 30 5432 3809 3757 451 -73 - 117 A C

ATOM 1747 N3 Gr B 30 30.953 19. 521 9. 715 1.00 39. 49 A N

ANISOU 1747 N3 Gr B 30 611S 4494 4396 474 13 - 112 A N

ATOM 1748 C2 Gr B 30 30.546 20. 486 8. 905 1. 00 38. 61 A C

ANISOU 1748 C2 Gr B 30 6052 4353 4264 509 55 - 109 A C

ATOM 1749 N2 Gr B 30 31.454 21. 283 8. 326 1. 00 40. 16 A N

ANISOU 1749 N2 Gr B 30 6269 45S3 4435 53S 150 100 A N

ATOM 1750 Nl Gr B 30 29.227 20. 734 8. 608 1. 00 38. 96 A N

ANISOU 1750 Nl Gr B 30 6128 4360 4313 525 8 117 A N

ATOM 1751 C6 Gr B 30 28.145 20.014 9. 112 1. 00 39. 13 A C

ANISOU 1751 C6 Gr B 30 6129 4368 4370 499 -84 - 129 A C

ATOM 1752 06 Gr B 30 26.990 20. 319 8. 781 1. 00 41. 99 A 0

ANISOU 1752 06 Gr B 30 6516 4699 4738 517 -121 140 A 0

ATOM 1753 C2* Gr B 30 31.095 16.391 12. 890 1. 00 38. 27 A c

ANISOU 1753 C2* Gr B 30 5812 4408 4320 352 -148 102 A c

ATOM 1754 02* Gr B 30 30.892 17. 248 13. 994 1. 00 40. 28 A o

ANISOU 1754 02* Gr B 30 6007 4695 4601 278 -106 - 100 A o

ATOM 1755 C3* Gr B 30 32.461 15. 717 12. 904 1. 00 38. 19 A c

ANISOU 1755 C3* Gr B 30 5792 4434 4282 380 -136 - 102 A c

ATOM 1756 03* Gr B 30 33.473 16. 634 13. 277 1.00 36. 68 A o

ANISOU 1756 03* Gr B 30 5558 4294 4083 351 -52 - 109 A o

ATOM 1757 P Gr B 31 33.993 16. 730 14. 785 1. 00 36. 48 A P

ANISOU 1757 P Gr B 31 5451 4333 4078 286 -31 - 113 A P

ATOM 1758 OlP Gr B 31 33.641 18. 070 15. 308 1. 00 35. 84 A o

ANISOU 1758 OlP Gr B 31 5332 4265 4021 227 26 122 A o

ATOM 1759 02P Gr B 31 33.559 15. 513 15. 505 1. 00 43. 26 A o

ANISOU 1759 02P Gr B 31 6302 5188 4946 282 -104 -98 A o

ATOM 1760 05* . Gr B 31 35.575 16. 646 14. 583 1.00 37. 18 A 0

ANISOU 1760 05* Gr B 31 5520 4466 4140 313 15 128 A o

ATOM 1761 C5* Gr B 31 36.449 17. 435 15. 373 1. 00 37. 30 A c

ANISOU 1761 C5* Gr B 31 5464 4540 4167 269 80 - 150 A c

ATOM 1762 C4* Gr B 31 37.736 17.668 14. 606 1. 00 34. 95 A c

ANISOU 1762 C4* Gr B 31 5167 4259 3852 305 140 166 A c

ATOM 1763 04* Gr B 31 38.204 16. 393 14. 095 1. 00 42. 30 A o

ANISOU 1763 04* Gr B 31 6136 5187 4751 369 89 157 A o

ATOM 1764 CI* Gr B 31 38.378 16. 474 12. 696 1. 00 39. 00 A c

ANISOU 1764 CI* Gr B 31 5782 4729 4308 429 113 149 A c

ATOM 1765 N9 Gr B 31 38.051 15. 184 12. 097 1. 00 38. 31 A N

ANISOU 1765 N9 Gr B 31 5756 4609 4193 491 31 134 A N

ATOM 1766 C8 Gr B 31 36.882 14. 472 12. 227 1. 00 37. 21 A c

ANISOU 1766 C8 Gr B 31 5648 4429 4062 492 -51 121 A c

ATOM 1767 N7 Gr B 31 36.886 13. 346 11. 568 1. ,00 37. 52 A N

ANISOU 1767 N7 Gr B 31 5738 4441 4078 555 -112 116 A N

ATOM 1768 CS Gr B 31 38.136 13. , 310 10. 963 1. ,00 35. 93 A c

ANISOU 1768 C5 Gr B 31 5542 4266 3843 602 -68 124 A c

ATO 1769 C4 Gr B 31 38.863 14. ,434 11. 280 1. ,00 37. .45 A c

ANISOU 1769 C4 Gr B 31 5682 4500 4047 562 22 135 A c

ATOM 1770 N3 Gr B 31 40.115 14. ,770 10. 891 1. ,00 39. .86 A N

ANISOU 1770 N3 Gr B 31 5969 4838 4337 584 92 ^•146 A N

ATOM 1771 C2 Gr B 31 40.649 13. ,847 10. ,104 1. ,00 38. ,86 A c

ANISOU 1771 C2 Gr B 31 5887 4704 4173 659 64 ^■143 A c

ATOM 1772 N2 Gr B 31 41.889 14, .023 9. .627 1, .00 40, .34 A N 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) . txt

ANISOU 1772 N2 Gr 8 31 6062 4922 4343 691 128 152 A N

ATOM 1773 Nl Gr B 31 40.005 12. .692 9. 729 1. 00 38. 66 A N

ANISOU 1773 Nl Gr B 31 5920 4641 4128 707 -29 132 A N

ATOM 1774 C6 Gr B 31 38.718 12. 333 10. 121 1. 00 36. 35 A C

ANISOU 1774 C6 Gr B 31 5643 4310 3860 681 -101 124 A C

ATOM 1775 06 Gr B 31 38.227 11.266 9. 727 1. 00 39. 51 A o

ANISOU 1775 06 Gr B 31 6091 4671 4250 726 -181 120 A o

ATOM 1776 C2* Gr B 31 37.475 17. 606 12. 227 1. 00 35. 29 A c

ANISOU 1776 C2* Gr B 31 5341 4215 3853 410 151 142 A c

ATOM 1777 02* Gr B 31 37.972 18. .148 11. 020 1. 0040. 54 A o

ANISOU 1777 02* Gr B 31 6050 4856 4496 460 216 138 A o

ATOM 1778 C3* Gr B 31 37.601 18. ,582 13. 392 1.00 35. 28 A c

ANISOU 1778 C3* Gr B 31 5260 4255 3892 329 201 160 A c

ATOM 1779 03* Gr B 31 38.761 19. ,392 13. 248 1. 00 44. 97 A 0

ANISOU 1779 03* Gr B 31 6447 5510 5131 319 293 181 A o

ATOM 1780 P Cr B 32 38.804 20. ,858 13. 886 1.00 48.09 A P

ANISOU 1780 P Cr B 32 6781 5919 5572 245 373 204 A P

ATOM 1781 OIP Cr B 32 40.223 21. 219 14.102 1. 00 41. 21 A o

ANISOU 1781 OlP Cr B 32 5842 5094 4722 231 442 238 A o

ATOM 1782 02P Cr B 32 37.852 20. ,891 15. 019 1. 00 53. 78 A o

ANISOU 1782 02P Cr B 32 7470 6653 6310 192 321 - 205 A o

ATOM 1783 05* Cr B 32 38.207 21. 772 12. 717 1. 00 40. 64 A o

ANISOU 1783 05* cr B 32 . 5908 4909 4625 270 428 - 182 A o

ATOM 1784 C5* Cr B 32 38.892 21. ,895 11. 478 1. 00 33. 31 A c

ANISOU 1784 C5* Cr B 32 5027 3954 3674 330 488 - 170 A c

ATOM 1785 C4* Cr B 32 38.024 22.630 10. 475 1. 00 34. 27 A c

ANISOU 1785 C4* Cr B 32 5229 4012 3782 364 520 - 143 A c

ATOM 1786 04* cr B 32 37.020 21.726 9. 953 1.00 37. 89 A 0

ANISOU 1786 04* Cr B 32 5759 4439 4198 419 423 - 124 A o

ATOM 1787 CI* Cr B 32 . 35.771 22. 386 9. 874 1. 00 35. 89 A c

ANISOU 1787 CI* Cr B 32 5539 4147 3951 407 412 - 114 A c

ATOM 1788 Nl Cr B 32 34.848 21. ,760 10.863 1. 00 31. 86 A N

ANISOU 1788 Nl Cr B 32 4998 3650 3458 363 316 - 121 A N

ATOM 1789 C2 Cr B 32 33.487 22. ,079 10. 842 1. 00 29. 12 A c

ANISOU 1789 C2 Cr B 32 4680 3268 3116 356 277 114 A c

ATOM 1790 02 Cr B 32 33.070 22. ,882 10. 000 1. 00 35. 82 A o

ANISOU 1790 02 Cr B 32 5583 4076 3949 390 319 - 104 A o

ATOM 1791 N3 Cr B 32 32.662 21. .499 11. 747 1. 00 27. ,30 A N

ANISOU 1791 N3 Cr B 32 4419 3047 2908 315 199 117 A N

ATOM 1792 C4 Cr B 32 33.151 20, .638 12. 640 1. 00 24. ,51 A c

ANISOU 1792 C4 cr B 32 4013 2735 2564 287 161 123 A c

ATOM 1793 N4 Cr B 32 32.300 20. .091 13. 513 1. ,00 29. ,72 A N

ANISOU 1793 N4 Cr B 32 4647 3399 324S 251 94 120 A N

ATOM 1794 C5 Cr B 32 34.535 20.299 12. 677 1. ,00 28. ,56 A C

ANISOU 1794 CS Cr B 32 4499 3287 3066 299 195 131 A C

ATOM 1795 C6 Cr B 32 35.338 20 .877 11. 779 1. ,00 33. ,45 A C

ANISOU 1795 C6 Cr B 32 5143 3898 3670 335 271 132 A c

ATOM 1796 C2* Cr B 32 36.039 23 .867 10. 127 1. .00 35. .83 A c

ANISOU 1796 C2* Cr B 32 5495 4136 3981 354 520 120 A c

ATOM 1797 02* Cr B 32 36.330 24.520 8.908 1. ,00 35.07 A o

ANISOU 1797 02* Cr B 32 5464 3999 3862 414 603 100 A o

ATOM 1798 C3* Cr B 32 37.246 23 .803 11. 055 1.00 33.90 A c

ANISOU 1798 C3* Cr B 32 5157 3950 3772 299 553 148 A c

ATOM 1799 03* Cr B 32 38.022 24 .993 10. 988 1. ,00 38 .40 A o

ANISOU 1799 03* Cr B 32 5693 4517 4380 267 672 160 A o

ATOM 1800 P Ur B 33 37.930 26 .070 12. 167 1. ,00 32, .70 A P

ANISOU 1800 P Ur B 33 4888 3815 3720 172 713 191 A P

ATOM 1801 OlP ur B 33 39.043 27 .030 12. 002 1.00 48 .21 A o

ANISOU 1801 OlP Ur B 33 6809 5777 5731 148 835 211 A o

ATOM 1802 02P Ur B 33 37.768 25 .336 13. 442 1, .00 36 .70 A o

ANISOU 1802 02 ur B 33 5332 4379 4234 129 625 ■214 A o

ATOM 1803 05* ur B 33 36.556 26 .820 11. ,850 1, .00 30 .02 A o

ANISOU 1803 05* Ur B 33 4610 3422 3374 174 711 167 A o 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) . txt

ATOM 1804 C5* Ur B 33 36.365 27. 434 10. .584 1. 00 36. 13 A C

ANISOU 1804 C5* Ur B '33 5467 4136 4125 233 777 137 A C

ATOM 1805 C4* Ur B 33 34.905 27.789 10. .388 1. 00 34. 30 A C

ANISOU 1805 C4* Ur B 33 5294 3866 3874 247 735 118 A C

ATOM 1806 04* ur B 33 34.115 26. 580 10. ,266 1.00 33. 02 A 0

ANISOU 1806 04* Ur B 33 5169 3708 3671 288 614 110 A O

ATOM 1807 Cl* Ur B 33 32.840 26.791 10.847 1. 00 36. 76 A C

ANISOU 1807 CI* Ur B 33 5638 4173 4155 254 557 113 A C

ATOM 1808 Nl Ur B 33 32.642 25. 818 11. ,963 1. 00 35.05 A N

ANISOU .1808 Nl Ur B 33 5361 4002 3953 209 465 128 A N

ATOM 1809 C2 Ur B 33 31.361 25. 531 12. ,385 1. 00 23. 40 A C

ANISOU 1809 C2 Ur B 33 3891 2519 2481 194 385 125 A C

ATOM 1810 02· Ur B 33 30.368 26. 034 11. .892 1. 00 25. 83 A 0

ANISOU 1810 02 Ur B 33 4247 2787 2779 217 379 117 A 0

ATOM 1811 N3 Ur B 33 31.281 24. 626 13, ,413 1. 00 21.75 A N

ANISOU 1811 N3 Ur B 33 3629 2349 2287 156 316 133 A N

ATOM 1812 C4 Ur B 33 32.332 23. 992 14. ,048 1. 00 24. 90 A C

ANISOU 1812 C4 Ur B 33 3974 2797 2691 137 314 145 A C

ATOM 1813 04 Ur B 33 32.105 23. 202 14. ,959 1. 00 26. 63 A 0

ANISOU 1813 04 Ur B 33 4155 3045 2919 Ill 251 146 A 0

ATOM 1814 C5 Ur B 33 33.637 24. 342 13. .554 1. 00 28. 54 A c

ANISOU 1814 C5 Ur B 33 4428 3267 3147 154 392 153 A c

ATOM 1815 C6 Ur B 33 33.739 25. 222 12. ,552 1. 00 32. 53 A c

ANISOU 1815 C6 Ur B 33 4983 3732 3646 186 466 - 143 A c

ATOM 1816 C2* Ur B 33 32.795 28. 248 11.296 1.00 36. 92 A c

ANISOU 1816 C2* ur B 33 5627 4185 4218 195 646 122 A c

ATOM 1817 02* Ur B 33 32.275 29. 059 10. .261 1. 00 41. 75 A 0

ANISOU 1817 02* Ur B 33 6318 4739 4805 248 697 -98 A 0

ATOM 1818 C3* Ur B 33 34.270 28. 523 11. ,557 1. 00 34. 16 A c

ANISOU 1818 C3* Ur B 33 5216 3863 3902 162 729 140 A c

ATOM 1819 03* Ur B 33 34.567 29. 909 11. ,495 1. 00 36.70 A 0

ANISOU 1819 03* Ur B 33 5525 4157 4263 130 843 144 A 0

ATOM 1820 P Cr B 34 34.790 30. 726 12. ,852 1. 00 43. 94 A P

ANISOU 1820 P Cr B 34 6340 5107 5247 29 875 186 A P

ATOM 1821 OlP Cr B 34 35.389 32. 033 12. ,501 1. 00 52. 79 A 0

ANISOU 1821 OlP Cr B 34 7455 6189 6414 9 1007 191 A 0

ATOM 1822 02 P Cr B 34 35.467 29. 834 13. ,819 1. 00 43. 55 A 0

ANISOU 1822 02 P Cr B 34 6210 5127 5210 -5 817 217 A 0

ATOM 1823 05* Cr B 34 33.297 30. 961 13. ,368 1. 00 38. 02 A 0

ANISOU 1823 05* Cr B 34 5606 4350 4490 8 808 180 A 0

ATOM 1824 C5* Cr B 34 32.370 31. 646 12. .540 1. 00 42. 91 A c

ANISOU 1824 C5* Cr B 34 6306 4910 5087 49 832 152 A c

ATOM 1825 C4* Cr B 34 30.949 31.341 12. .971 1. 00 40. 26 A c

ANISOU 1825 C4* Cr B 34 5985 4579 4734 45 734 148 A c

ATOM 1826 04* Cr B 34 30.692 29.922 12. .827 1. 00 38. 30 A 0

ANISOU 1826 04* Cr B 34 5754 4349 4448 84 630 139 A 0

ATOM 1827 Cl* Cr B 34 29.782 29.509 13. ,830 1. 00 37. .35 A c

ANISOU 1827 Cl* Cr B 34 5595 4257 4340 41 546 148 A c

ATOM 1828 C2* Cr B 34 29.399 30.760 14. ,611 1. 00 32. ,46 A c

ANISOU 1828 C2* Cr B 34 4934 3639 3759 -23 595 164 A c

ATOM 1829 02* Cr B 34 28.254 31. 363 14, .043 1. 00 34. ,16 A 0

ANISOU 1829 02* Cr B 34 5211 3809 3959 8 592 149 A 0

ATOM 1830 C3* Cr B 34 30.642 31. 620 14. .432 1. 00 41. ,50 A c

ANISOU 1830 C3* Cr B 34 6057 4779 4933 -40 707 178 A c

ATOM 1831 03* Cr B 34 30.355 32. 999 14, .630 1. .00 43. .42 A 0

ANISOU 1831 03* Cr B 34 6294 4996 5209 -76 780 187 A 0

ATOM 1832 Nl Cr B 34 30.424 28. 465 14, .679 1. 00 34. ,44 A N

ANISOU 1832 Nl Cr B 34 5163 3943 3979 13 496 162 A N

ATOM 1833 C2 Cr B 34 29.622 27. 666 15 .501 1. .00 33. ,32 A c

ANISOU 1833 C2 Cr B 34 4995 3825 3839 -9 406 161 A c

ATO 1834 N3 Cr B 34 30.211 26.719 16.271 1. 00 32. ,36 A N

ANISOU 1834 N3 Cr B 34 4824 3752 3721 -27 365 ^■168 A N

ATOM 1835 C4 Cr B 34 31.535 26. 560 16 .238 1. .00 33, ,13 A c 6688 CU2610B-PROV Appendix D

SAH_riboswi tch_structure C3) .txt

ANISOU 1835 C4 Cr B 34 4893 3877 3817 -24 405 182 A C

ATOM 1836 C5 Cr B 34 32.368 27.365 15. 407 1. 00 36. 08 A C

ANISOU 1836 C5 Cr B 34 5286 4228 4196 -6 496 187 A C

ATOM 1837 C6 Cr B 34 31.776 28.296 14. 652 1. 00 35. 35 A C

ANISOU 1837 C6 cr B 34 5246 4083 4100 12 542 174 A C

ATOM 1838 02 Cr B 34 28.398 27. 846 15. 502 1. 00 30. 27 A 0

ANISOU 1838 02 Cr B 34 4633 3416 3454 -9 368 152 A 0

ATOM 1839 N4 Cr B 34 32.069 25. 612 17. 015 1. 00 33. 34 A N

ANISOU 1839 N4 Cr B 34 4874 3953 3842 -35 360 190 A N

ATOM 1840 P Gr B 35 30.687 33. 694 16. 034 1. 00 51. 15 A P

ANISOU 1840 P Gr B 35 7172 6018 6246 -167 806 230 A P

ATOM 1841 01P Gr B 35 31.060 35. 101 15. 773 1. 00 67.29 A 0

ANISOU 1841 OlP Gr B 35 9216 8018 8331 -189 920 241 A 0

ATOM 1842 02P Gr B 35 31.617 32. 804 16.766 1. 00 47. 12 A 0

ANISOU 1842 02P Gr B 35 6590 5569 5744 -191 770 255 A 0

ATOM 1843 05* Gr B 35 29.283 33. 659 16.797 1. 00 50.06 A 0

ANISOU 1843 05* Gr B 35 7028 5893 6099 -189 727 228 A 0

ATOM 1844 C5* Gr B 35 28.779 32. 403 17. 211 1. 00 49. 23 A C

ANISOU 1844 C5* Gr B 35 6915 5824 5968 . -179 623 218 A C

ATOM 1845 C4* Gr B 35 27.496 32. 517 17. 999 1. 00 41.50 A c

ANISOU 1845 C4* Gr B 35 5921 4856 4992 -207 566 218 A c

ATOM 1846 04* Gr B 35 27.164 31.189 18. 464 1. 00 48. 01 A 0

ANISOU 1846 04* Gr B 35 6729 5713 5799 -201 473 207 A 0

ATOM 1847 Cl* Gr B 35 27.792 30. 989 19. 719 1. 00 45. 95 A c

ANISOU 1847 CI* Gr B 35 6387 5513 5557 -249 467 231 A c

ATOM 1848 N9 Gr B 35 28.737 29. 880 19. 613 1. 00 39. 70 A N

ANISOU 1848 N9 Gr B 35 5586 4748 4749 -226 442 229 A N

ATOM 1849 C8 Gr B 35 29.847 29. 797 18. 806 1.00 44. 07 A C

ANISOU 1849 C8 Gr B 35 6157 5291 5298 -198 486 233 A C

ATOM 1850 N7 Gr B 35 30.500 28. 675 18. 936 1. 00 43. 21 A N

ANISOU 1850 N7 Gr B 35 6032 5213 5171 -179 446 231 A N

ATOM 1851 C5 Gr B 35 29.778 27. 968 19. 889 1. 00 42. 66 A C

ANISOU 1851 C5 Gr B 35 5938 5175 5097 -196 373 223 A C

ATOM 1852 C4 Gr B 35 28.691 28.698 20. 315 1. 00 39. 33 A c

ANISOU 1852 C4 Gr B 35 5513 4740 4689 -225 371 221 A c

ATOM 1853 N3 Gr B 35 27.751 28. 359 21. 228 1. 00 37. 30 A N

ANISOU 1853 N3 Gr B 35 5233 4503 4434 -247 318 210 A N

ATOM 1854 C2 Gr B 35 27.971 27. 154 21. 737 1. 00 36. 58 A C

ANISOU 1854 C2 Gr B 35 5124 4444 4330 -237 265 198 A c

ATOM 1855 N2 Gr B 35 27.129 26. 666 22. 659 1. 00 33. 67 A N

ANISOU 1855 N2 Gr B 35 4734 4094 3964 -253 217 182 A N

ATOM 1856 Nl Gr B 35 29.027 26. 350 21. 378 1. 00 37. 40 A N

ANISOU 1856 Nl Gr B 35 5233 4562 4417 -206 259 200 A N

ATOM 1857 C6 Gr B 35 30.001 26.683 20. 440 1. 00 38.12 A c

ANISOU 1857 C6 Gr B 35 5344 4636 4505 -184 310 213 A C

ATOM 1858 06 Gr B 35 30.914 25. 886 20. 186 1. 00 40. 54 A 0

ANISOU 1858 06 Gr B 35 5650 4959 4795 -155 300 214 A 0

ATOM 1859 C2* Gr B 35 28.450 32. 315 20- 100 1. 00 43. 81 A C

ANISOU 1859 C2* Gr e 35 6074 5251 5323 -293 553 268 A C

ATOM 1860 02* Gr B 35 28.351 32. 528 21. 494 1. 00 50.79 A 0

ANISOU 1860 02* Gr B 35 6884 6188 6224 -343 536 296 A 0

ATOM 1861 C3* Gr B 35 27.620 33. 302 19. 289 1. 00 47. 71 A C

ANISOU 1861 C3* Gr B 35 6629 5681 5816 -277 592 252 A C

ATOM 1862 03* Gr B 35 26.331 33. 487 19. 855 1. 00 50. 07 A 0

ANISOU 1862 03* Gr B 35 6926 5983 6115 -293 547 246 A 0

ATOM 1863 P Ur B 36 26.051 34. 704 20. 854 1. 00 36. 06 A P

ANISOU 1863 P Ur B 36 5101 4226 4374 -350 585 276 A P

ATOM 1864 OlP Ur B 36 25.217 35. 691 20. 134 1. 00 42. 65 A 0

ANISOU 1864 OlP Ur B 36 5994 5003 5208 -333 621 264 A 0

ATOM 1865 02P Ur B 36 27.341 35. 121 21. 446 1. 00 37. 07 A 0

ANISOU 1865 02P Ur B 36 5163 4389 4535 -389 639 318 A 0

ATOM 1866 05* Ur B 36 25.172 34. 027 22. 004 1. 00 38. 45 A 0

ANISOU 1866 05* Ur B 36 5363 4577 4668 -372 504 271 A 0 66888-CU2610B-PROV Appendix D

SAH_ri bos i tch_structure (3) . txt

ATOM 1867 C5* Ur B 36 25.596 32. 813 22. 609 1. 00 37. 86 A C

ANISOU 1867 C5* Ur B 36 5253 4551 4581 -371 450 - 267 A C

ATOM 1868 C4* Ur B 36 24.819 32. 551 23. 886 1. 00 42. 26 A C

ANISOU 1868 C4* Ur B 36 5764 5154 5138 -398 402 - 265 A c

ATOM 1869 04* Ur B 36 25.213 33. 516 24. 894 1. 00 42. 44 A 0

ANISOU 1869 04* ur B 36 5726 5218 5182 -441 442 - 307 A 0

ATOM 1870 C3* Ur B 36 23.309 32. 692 23. 754 1. 00 36.29 A c

ANISOU 1870 C3* Ur B 36 5041 4367 4382 -393 370 - 240 A c

ATOM 1871 03* Ur B 36 22.734 31.441 23. 408 1. 00 33. 98 A 0

ANISOU 1871 03* Ur B 36 4777 4060 4076 -363 304 - 206 A 0

ATOM ' 1872 C2* Ur B 36 22.904 33. 115 25. 161 1. 00 38. 73 A c

ANISOU 1872 C2* Ur B 36 5289 4726 4700 -434 366 256 A c

ATOM 1873 02* Ur B 36 22.801 32.014 26.043 1. 00 43.16 A 0

ANISOU 1873 02* Ur B 36 5818 5332 5249 -434 315 238 A 0

ATOM 1874 CI* Ur B 36 24.073 34. ,005 25. 570 1. 00 36. 11 A c

ANISOU 1874 CI* Ur B 36 4913 4422 4384 -461 426 304 A c

ATOM 1875 Nl Ur B 36 23.905 35. ,442 25. 209 1. 00 35. ,20 A N

ANISOU 1875 Nl Ur B 36 4813 4271 4293 -478 488 - 326 A N

ATOM 1876 C2 Ur B 36 22.860 36. ,165 25. 746 1. 00 33. 78 A c

ANISOU 1876 C2 Ur B 36 4625 4091 4119 -496 486 329 A c

ATOM 1877 N3 Ur B 36 22.804 37. .477 25. 348 1. 00 31. ,76 A N

ANISOU 1877 N3 Ur B 36 4387 3795 3885 -508 547 349 A N

ATOM 1878 C4 Ur B 36 23.670 38. ,126 24. 486 1.00 33. ,72 A c

ANISOU 1878 C4 Ur B 36 4659 4000 4153 -504 - 616 364 A c

ATOM 1879 C5 Ur B 36 24.734 37. ,306 23.969 1.00 36. 95 A c

ANISOU 1879 C5 Ur B 36 5071 4412 4555 -485 618 359 A c

ATOM 1880 C6 Ur B 36 24.809 36. 025 24. 344 1. 00 38. 19 A c

ANISOU 1880 C6 Ur B 36 5212 4612 4688 -473 552 - 342 A c

ATOM 1881 02 Ur B 36 22.042 35. ,690 26.513 1. 00 39.88 A 0

ANISOU 1881 02 Ur B 36 5379 4894 4880 -500 437 312 A 0

ATOM 1882 04 ur B 36 23.492 39. ,310 24. 221 1. 00 34. .07 A 0

ANISOU 1882 04 Ur B 36 4721 4006 4219 -514 674 378 A 0

ATOM 1883 P Cr B 37 21.622 31. .365 22. 260 1. 00 50. ,69 A P

ANISOU 1883 P Cr B 37 6960 6112 6188 -325 275 185 A P

ATOM 1884 OlP Cr B 37 21.531 29. ,957 21. 816 1. 00 57. .41 A 0

ANISOU 1884 01P Cr B 37 7833 6949 7031 -292 213 162 A 0

ATOM 1885 02P Cr B 37 21.909 32. .435 21.278 1. 00 51.60 A 0

ANISOU 1885 02P Cr B 37 7120 6186 6298 -306 335 197 A 0

ATOM 1886 05* Cr B 37 20.276 31. ,756 23.029 1.00 46.02 A 0

ANISOU 1886 05* Cr B 37 . 6344 5528 5612 -352 253 181 A 0

ATOM 1887 C5* Cr B 37 19.823 30. ,991 24. 139 1. ,00 45, .46 A c

ANISOU 1887 C5* Cr B 37 6226 5495 5551 -375 213 166 A c

ATOM 1888 C4* Cr B 37 18.706 31, ,729 24.853 1. ,00 47, .49 A c

ANISOU 1888 C4* Cr B 37 6459 5762 5823 -402 215 168 A c

ATOM 1889 04* Cr B 37 19.255 32, ,853 25. 588 1. .00 40, .89 A 0

ANISOU 1889 04* Cr B 37 5588 4962 4986 -433 270 197 A 0

ATOM 1890 C3* r B 37 17.667 32, ,348 23. 930 1.00 44. .92 A c

ANISOU 1890 C3* Cr B 37 6180 5385 5504 -380 209 170 A c

ATOM 1891 03* Cr B 37 16.655 31, .407 23. 605 1, ,00 53, .61 A 0

ANISOU 1891 03* Cr B 37 7292 6458 6619 -361 147 151 A 0

ATOM 1892 C2* Cr B 37 17.135 33, ,477 24. 801 1. ,00 41. .69 A c

ANISOU 1892 C2* Cr B 37 5737 5000 5103 -414 241 185 A c

ATOM 1893 02* Cr B 37 16.291 33, ,003 25. 829 1. .00 37, .47 A 0

ANISOU 1893 02* Cr B 37 5158 4495 4583 -436 209 169 A 0

ATOM 1894 CI* Cr B 37 18.438 33.993 25. 398 1. ,00 42, .66 A c

ANISOU 1894 CI* cr B 37 5827 5162 5218 -439 293 209 A c

ATOM 1895 Nl Cr B 37 19.165 34. .945 24. 512 1. ,00 37 .15 A N

ANISOU 1895 Nl Cr B 37 5167 4432 4518 -428 350 230 A N

ATOM 1896 C2 Cr B 37 18.737 36.273 24. 421 1. ,00 40, .59 A c

ANISOU 1896 C2 Cr B 37 5615 4846 4962 -437 394 248 A c

ATOM 1897 N3 Cr B 37 19.412 37. .126 23. 610 1. ,00 39.31 A N

ANISOU 1897 N3 Cr B 37 5488 4646 4801 -425 455 262 A N

ATOM 1898 C4 Cr B 37 20.467 36, .696 22. 914 1, ,00 42 .18 A C 66888-CU261OB-PROV Appendix D

SAH_ri bosw tch_structure (3) . txt

ANISOU 1898 C4 Cr 8 37 5872 4996 5159 -406 475 260 A C

ATOM 1899 C5 Cr B 37 20.917 35. ,347 22. 995 1. 00 44. 95 A C

ANISOU 1899 C5 Cr B 37 6209 5373 5498 -396 426 245 A C

ATOM 1900 C6 Cr B 37 20.244 34. ,519 23. 797 1. 00 44. 79 A c

ANISOU 1900 C6 Cr B 37 6156 5386 5477 -408 365 230 A c

ATOM 1901 02 Cr B 37 17.756 36. ,635 25. 080 1. 00 40.21 A 0

ANISOU 1901 02 Cr B 37 5546 4813 4921 -453 378 249 A 0

ATOM 1902 N4 Cr B 37 21.105 37. 566 22. 126 1. 00 48. 47 A N

ANISOU 1902 N4 Cr B 37 6704 5752 5961 -395 545 270 A N

ATOM 1903 P Cr B 38 16.158 31. ,303 22. 089 1. 00 62. 17 A P

ANISOU 1903 P Cr B 38 8443 7480 7697 -306 117 155 A P

ATOM 1904 OlP Cr B 38 15.626 29. ,939 21. 879 1. 00 60. 78 A 0

ANISOU 1904 OlP Cr B 38 8266 7284 7543 -290 48 141 A 0

ATOM 1905 02P Cr B 38 17.246 31.811 21. 225 1. 00 66. 38 A 0

ANISOU 1905 02 P Cr B 38 9021 7997 8202 -278 163 165 A 0

ATOM 1906 05* Cr B 38 14.951 32. ,352 22. 030 1. 00 47. 63 A 0

ANISOU 1906 05* Cr B 38 6609 5623 5864 -305 122 168 A 0

ATOM 1907 C5* Cr B 38 13.762 32. ,111 22. 771 1. 00 49. 27 A c

ANISOU 1907 C5* cr B 38 6775 5841 6103 -329 87 162 A c

ATOM 1908 C4* Cr B 38 12.960 33. ,389 22.939 1. 00 55. 56 A c

ANISOU 1908 C4* Cr B 38 7572 6638 6900 -335 113 177 A c

ATOM 1909 04* cr B 38 13.803 34. .399 23. 549 1. 00 49. 39 A 0

ANISOU 1909 04* cr B 38 6777 5888 6102 -365 180 186 A 0

ATOM 1910 C3* Cr B 38 12.470 34, ,029 21. 646 1. 00 54. 01 A c

ANISOU 1910 C3* Cr B 38 7440 6394 6686 -280 108 194 A c

ATOM 1911 03* Cr B 38 11.232 33. ,452 21. 235 1. 00 37. 22 A 0

ANISOU 1911 03* Cr B 38 5314 4243 4584 -254 41 201 A 0

ATOM 1912 C2* Cr B 38 12.317 35. ,488 22.067 1. 00 51. 97 A c

ANISOU 1912 C2* Cr B 38 7180 6148 6419 -298 165 207 A c

ATOM 1913 02* Cr B 38 11.117 35. .733 22. 772 1. 00 40. 36 A 0

ANISOU 1913 02* Cr B 38 5671 4693 4971 -319 144 210 A 0

ATOM 1914 CI* cr B 38 13.520- 35. , 668 22. 989 1. 00 52. 02 A c

ANISOU 1914 CI* cr B 38 7148 6195 6422 -346 217 204 A c

ATOM 1915 Nl cr B 38 14.733 36. ,173 22. 281 1. 00 54. 90 A N

ANISOU 1915 Nl cr B 38 7555 6541 6764 -329 272 211 A N

ATOM ^' 1916 C2 cr B 38 14.857 37. ,542 22.022 1.00 50. 48 A c

ANISOU 1916 C2 Cr B 38 7023 5961 6196 -325 335 226 A c

ATOM 1917 N3 cr B 38 15.963 37. .988 21. 375 1. 00 52. 93 A N

ANISOU 1917 N3 Cr B 38 7368 6248 6494 -311 394 229 A N

ATOM 1918 C4 Cr B 38 16.911 37. .131 20. 997 1. 00 51. 19 A c

ANISOU 1918 C4 Cr B 38 7154 6028 6267 -300 389 221 A c

ATOM 1919 C5 Cr B 38 16.802 35. .732 21. 252 1.0051.48 A c

ANISOU 1919 C5 Cr B 38 7165 6088 6307 -301 319 207 A c

ATOM 1920 C6 Cr B 38 15.708 35. .302 21. 890 1.00 54. 55 A c

ANISOU 1920 C6 Cr B 38 7520 6494 6711 -317 265 202 A c

ATOM 1921 02 Cr B 38 13.959 38, .310 22. 387 1. 00 45. 77 A 0

ANISOU 1921 02 Cr B 38 6418 5366 5605 -333 338 234 A 0

ATOM 1922 N4 Cr B 38 17.982 37 ,622- 20. 364 1. 00 51. 93 A N

ANISOU 1922 N4 Cr B 38 7279 6098 6353 -287 454 224 A N

ATOM 1923 P Ar B 44 21.451 29.572 6. 964 1. 00 70. 81 A P

ANISOU 1923 P Ar B 44 10383 8210 8312 611 176 138 A P

ATOM 1924 OlP Ar B 44 20.666 29.724 5. 718 1. 00 78. 55 A 0

ANISOU 1924 OlP Ar B 44 11453 9158 9235 733 138 ^•151 A 0

ATOM 1925 02P Ar B 44 21.879 28 .228 7. 412 1. 00 64. 48 A 0

ANISOU 1925 02 P Ar B 44 9530 7431 7538 575 Ill 147 A 0

ATOM 1926 05* Ar B ^•44 22.752 30 .498 6. 875 1. 00 59. 33 A 0

ANISOU 1926 05* Ar B 44 8944 6752 6847 597 317 103 A 0

ATOM 1927 C5* Ar B 44 22.626 31 .883 6. 575 1.00 56. 05 A c

ANISOU 1927 C5* Ar B 44 8572 6310 6415 617 409 -86 A c

ATOM 1928 C4* Ar B 44 23.998 32 .520 6. 454 1. ,00 58. 82 A c

ANISOU 1928 C4* Ar B 44 8929 6653 6768 601 540 -56 A c

ATOM 1929 04* Ar B 44 24.605 32 .627 7. 765 1. ,00 57. 86 A 0

ANISOU 1929 04* Ar B 44 8706 6565 6714 477 572 -62 A 0 66e88-CU2610B-PROV Appendix D

SAH_r boswitch_structure (3) .txt

ATOM 1930 Cl* Ar B 44 25 . 987 32 . 330 7. 682 1. 00 55. . 34 A C

ANISOU 1930 Cl* ΑΓ B 44 8369 6257 6400 466 632 -51 A C

ATOM 1931 N9 Ar B 44 26. 251 31. 135 8. 476 1. 00 52 . .09 A N

ANISOU 1931 N9 Ar B 44 7885 5891 6016 411 551 -69 A N

ATOM 1932 C8 Ar B 44 25 . 330 30. 268 8. 995 1. 00 53 . , 31 A C

ANISOU 1932 C8 Ar B 44 8009 6065 6182 392 434 -89 A C

ATOM 1933 N7 Ar 8 44 25.861 29. 277 9. 671 1. 00 52 . 92 A N

ANISOU 1933 N7 Ar B 44 7899 6052 6156 347 390 -97 A N

ATOM 1934 C5 Ar B 44 27. 223 29. 510 9. 590 1.00 53. , 46 A C

ANISOU 1934 C5 Ar B 44 7955 6130 6226 336 478 -87 A C

ATOM 1935 C4 Ar B 44 27.481 30. 652 8. 856 1. 00 56. . 79 A- C

ANISOU 1935 C4 Ar B 44 8430 6516 6632 372 580 - 70 A C

ATOM 1936 N3 Ar B 44 28.685 31. 177 8. 576 1. 00 57. .40 A N

ANISOU 1936 N3 Ar B 44 8507 6587 6717 371 688 - 57 A N

ATOM 1937 C2 Ar B 44 29.657 30. 440 9. 109 1. 00 53. , 94 A C

ANISOU 1937 C2 Ar B 44 8006 6188 6300 330 679 -68 A c

ATOM 1938 Nl Ar S 44 29. 561 29. 321 9. 836 1. 00 56.84 A N

ANISOU 1938 Nl Ar B 44 8323 6597 6678 298 583 -85 A N

ATOM 1939 C6 Ar B 44 28. 337 28. 818 10. 102 1. 00 54. , 73 A c

ANISOU 1939 C6 Ar B 44 8061 6330 6406 299 483 -92 A c

ATOM 1940 N6 Ar B 44 28.238 27. 699 10. 828 1. 00 48. .26 A N

ANISOU 1940 N6 Ar B 44 7193 5544 5601 267 396 104 A N

ATOM 1941 C2* Ar B 44 26. 327 32. 169 6. 202 1. 00 58. , 32 A c

ANISOU 1941 C2* Ar B 44 8847 6601 6711 587 660 -28 A c

ATOM 1942 02* Ar B 44 26. 764 33. 401 5 . 663 1. 00 59. 61 A o

ANISOU 1942 02* Ar B 44 9060 6725 6866 614 791 1 A o

ATOM 1943 C3* Ar B 44 24. 990 31. 720 5. 624 1. 00 64. 79 A c

ANISOU 1943 C3* Ar B 44 9723 7409 7487 665 549 -43 A c

ATOM 1944 03* Ar B 44 24.871 32 . 065 4. 252 1. 00 66. . 66 A o

ANISOU 1944 03* Ar B 44 10069 7607 7653 792 582 -23 A o

ATOM 1945 P Ar B 45 24.906 30. 911 3. 147 1. 00 42 , , 87 A P

ANISOU 1945 P Ar B 45 7122 4593 4575 907 503 -30 A P

ATOM 1946 OlP Ar B 45 24.473 31. 500 1. 860 1. 00 54 .91 A o

ANISOU 1946 OlP Ar B 45 8761 6080 6023 1042 532 -15 A o

ATOM 1947 02P Ar B 45 24.206 29. 731 3. 698 1.00 43. . 53 A o

ANISOU 1947 02P Ar B 45 7150 4703 4686 873 362 -69 A o

ATOM 1948 OS* Ar B 45 26.461 30. 555 3. 057 1. 00 46. . 69 A o

ANISOU 1948 05* Ar B 45 7588 5088 5064 892 579 -7 A o

ATOM 1949 C5* Ar B 45 27.401 31. 558 2 . 698 1. 00 46. . 37 A c

ANISOU 1949 C5* Ar B 45 7576 5023 5019 901 729 31 A c

ATOM 1950 C4* Ar B 45 28.810 31.064 2 . 960 1. 00 49 , . 33 A c

ANISOU 1950 C4* Ar B 45 7899 5421 5422 856 779 39 A c

ATOM 1951 04* Ar B 45 29.053 31. 009 4. 389 1. 00 49. .81 A o

ANISOU 1951 04* Ar B 45 7844 5519 5562 718 767 16 A o

ATOM 1952 Cl* Ar B 45 29. 813 29. 853 4. 694 1. 00 48 , .25 A c

ANISOU 1952 l* Ar B 45 7597 5360 5376 695 717 3 A c

ATOM 1953 N9 Ar B 45 28.982 28. 930 5. 462 1. 00 39 . 25 A N

ANISOU 1953 N9 Ar B 45 6408 4249 4255 652 583 -28 A N

ATOM 1954 C8 Ar B 45 27. 621 28. 810 5. 415 1. 00 36 .69 A c

ANISOU 1954 C8 Ar B 45 6109 3913 3919 675 492 -43 A c

ATOM 1955 N7 Ar B 45 27. 143 27. 890 6. 218 1. 00 35 .70 A N

ANISOU 19SS N7 Ar B 45 5924 3815 3825 623 389 -68 A N

ATOM 1956 C5 Ar B 45 28.268 27 . 368 6. 835 1.00 34 . 74 A C

ANISOU 1956 C5 Ar B 45 5740 3727 3731 567 411 -67 A c

ATOM 1957 C4 Ar 8 45 29.410 27. 998 6. 380 1.00 37 .02 A c

ANISOU 1957 C4 Ar B 45 6046 4009 4009 583 526 -46 A c

ATOM 1958 N3 Ar B 45 30.672 27. 748 6. 760 1. 00 44 . 71 A N

ANISOU 1958 N3 Ar B 45 6968 5013 5006 543 575 -45 A N

ATOM 1959 C2 Ar B 45 30. 710 26. 777 7. 671 1. 00 37 .40 A c

ANISOU 1959 C2 Ar B 45 5976 4128 4108 488 494 -65 A c

ATOM 1960 Nl Ar B 45 29.698 26. 082 8. 203 1. 00 33 .47 A N

ANISOU 1960 Nl Ar B 45 5459 3637 3620 468 385 -80 A N

ATOM 1961 C6 Ar B 45 28.440 26. 356 7. 800 1. , 00 36. 56 A C 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure (3) . txt

ANISOU 1961 C6 ΑΓ B 45 5898 3997 3997 503 341 -82 A C

ATOM 1962 N6 Ar B 45 27.427 25. 663 8. 330 1. 00 39 , .72 A N

ANISOU 1962 N6 Ar B 45 6273 4401 4417 479 238 -99 A N

ATOM 1963 C2* ΑΓ B 45 30.269 29. 276 3. 359 1. 00 45. .96 A C

ANISOU 1963 C2* Ar B 45 7394 5053 5016 817 721 22 A C

ATOM 1964 02* ΑΓ B 45 31.468 29.896 2. 939 1. 00 48. , 10 A o

ANISOU 1964 02* ΑΓ B 45 7676 5310 5289 829 859 51 A o

ATOM 1965 C3* Ar B 45 29.082 29. 648 2. 481 1. 00 47. , 93 A c

ANISOU 1965 C3* Ar B 45 7737 5266 5207 915 687 27 A c

ATOM 1966 03* Ar B 45 29.410 29. 633 1. 097 1. 00 52 . 28 A o

ANISOU 1966 03* Ar B 45 8392 5790 5682 1047 728 53 A o

ATOM 1967 P cr B 46 29.348 28. 245 0. 306 1. 00 45. 36 A P

ANISOU 1967 P cr B 46 7561 4926 4747 1146 616 35 A P

ATOM 1968 OlP cr B 46 29.848 28. 472 -1. 069 1. 00 53. , 44 A o

ANISOU 1968 OlP Cr B 46 8691 5923 5691 1281 690 68 A o

ATOM 1969 02P Cr B 46 28.010 27. 649 0. 519 1. 00 36. 97 A o

ANISOU 1969 02P Cr B 46 6493 3869 3685 1151 471 -6 A o

ATOM 1970 05* Cr B 46 30.417 27. 372 1. 113 1. 00 47. 57 A o

ANISOU 1970 05* Cr B 46 7750 5248 5078 1058 606 25 A o

ATOM 1971 C5* Cr B 46 30.382 25. 954 1.093 1. 00 44. 21 A c

ANISOU 1971 C5* Cr B 46 7313 4846 4641 1079 486 -2 A c

ATOM 1972 C4* Cr B 46 31.382 25. 425 2. 104 1. 00 42 . 28 A c

ANISOU 1972 C4* Cr B 46 6970 4640 4453 977 497 -7 A c

ATOM 1973 04* Cr B 46 30.993 25. 854 3.434 1. 00 39. , 51 A o

ANISOU 1973 04* Cr B 46 6532 4307 4174 852 492 -21 A o

ATOM 1974 CI* Cr B 46 31.343 24. 847 4. 365 1. 00 37.28 A c

ANISOU 1974 CI* Cr B 46 6170 4063 3929 782 425 -41 A c

ATOM 1975 N Cr B 46 30.103 24. 286 4. 967 1. 00 32 . , 79 A N

ANISOU 1975 Nl cr B 46 5577 3496 3384 749 305 -66 A N

ATOM 1976 C2 cr B 46 30.208 23. 436 6. 071 1. 00 31. 72 A c

ANISOU 1976 C2 Cr B 46 5363 3395 3295 671 243 -81 A c

ATOM 1977 02 Cr B 46 31.330 23. 175 6. S20 1. 00 35. 97 A o

ANISOU 1977 02 Cr B 46 5854 3966 3848 634 282 -77 A 0

ATOM 1978 N3 Cr B 46 29.078 22. 924 6. 618 1. 00 32. 48 A N

ANISOU 1978 N3 Cr B 46 5436 3487 3418 640 145 100 A N

ATOM 1979 C4 Cr B 46 27.889 23. 234 6. 101 1.00 31. 95 A c

ANISOU 1979 C4 Cr B 46 5415 3386 3337 683 103 110 A c

ATOM 1980 N4 Cr B 46 26.802 22. 706 6. 674 1. 00 30. 23 A N

ANISOU 1980 N4 Cr B 46 5165 3164 3156 648 10 130 A N

ATOM 1981 C5 Cr B 46 27.762 24. 099 4. 974 1. 00 36. ,44 A C

ANISOU 1981 C5 cr B 46 6066 3926 3855 768 157 -99 A C

ATOM 1982 C6 Cr B 46 28.883 24. 597 4. 443 1. 00 34.41 A C

ANISOU 1982 C6 Cr B 46 5837 3670 3568 799 260 -74 A c

ATOM 1983 C2* cr B 46 32 .141 23. 806 3. 588 1. 00 38. , 33 A c

ANISOU 1983 C2* Cr B 46 6341 4205 4020 861 400 -38 A c

ATOM 1984 02* Cr B 46 33. 505 24. 177 3. 551 1. 00 41 , .41 A o

ANISOU 1984 02* cr B 46 6707 4610 4416 846 512 -20 A o

ATOM 1985 C3* Cr B 46 31.471 23. 913 2. 225 1. 00 40. , 95 A c

ANISOU 1985 C3* Cr B 46 6782 4496 4281 988 381 -32 A c

ATOM 1986 03* Cr B 46 32.283 23. 371 1. 194 1. 00 46. .84 A o

ANISOU 1986 03* Cr B 46 7587 5240 4970 1086 398 -20 A o

ATOM 1987 P Gr B 47 31.887 21. 972 0. 528 1. 00 46 , .08 A P

ANISOU 1987 P Gr B 47 7538 5141 4830 1175 265 -47 A P

ATOM 1988 OlP Gr B 47 32.811 21. 733 -0. 604 1. 00 47 , .26 A o

ANISOU 1988 OlP Gr B 47 7756 5288 4914 1284 314 -28 A o

ATOM 1989 02P Gr B 47 30.425 21. 972 0. 299 1. , 00 43 .88 A o

ANISOU 1989 02P Gr B 47 7294 4836 4544 1210 171 -73 A o

ATOM 1990 05* Gr B 47 32 . 199 20. 918 1. 691 1. , 00 48 , . 36 A o

ANISOU 1990 05* Gr B 47 7732 5464 5178 1079 195 -67 A o

ATOM 1991 C5* Gr B 47 33. 518 20. , 787 2.206 1. , 00 47 . 14 A c

ANISOU 1991 C5* Gr B 47 7521 5345 5045 1027 262 -54 A c

ATOM 1992 C4* Gr B 47 33. 549 19.832 3. 385 1. , 00 46.46 A c

ANISOU 1992 C4* Gr B 47 7353 5290 5011 941 183 -74 A c 66888-CU2610B-P OV Appendix D

SAH_r boswitch_structure (3) .txt

ATOM 1993 04* Gr B 47 32.845 20 .404 4. ,517 1, .00 42 .41 A o

ANISOU 1993 04* Gr B 47 6775 4782 4555 838 179 -80 A o

ATOM 1994 CI* Gr B 47 32.200 19 .367 5. 236 1. ,00 38 .45 A c

ANISOU 1994 CI* Gr B 47 6237 4286 4086 800 68 ^•100 A c

ATOM 1995 N9 Gr B 47 30.753 19, .543 5. 138 1. ,00 38 .62 A N

ANISOU 199S N9 Gr B 47 6282 4274 4118 805 4 ^■114 A N

ATOM 1996 C8 Gr B 47 30.073 20, .430 4. 340 1. 00 35 .11 A C

ANISOU 1996 C8 Gr B 47 5898 3799 3644 859 28 112 A c

ATOM 1997 N7 Gr B 47 28.777 20. .352 4. 464 1. ,00 34 .75 A N

ANISOU 1997 N7 Gr B 47 5853 3730 3618 853 -49 133 A N

ATOM 1998 C5 Gr B 47 28.584 19. .348 5. 402 1. 00 36 .34 A c

ANISOU 1998 C5 Gr B 47 5993 3944 3870 788 -124 145 A c

ATOM 1999 C4 Gr B 47 29.791 18.837 5. 827 1. 00 37 .05 A c

ANISOU 1999 >C4 Gr B 47 6048 4067 3963 761 -93 132 A c

ATOM 2000 N3 Gr B 47 30.020 17. ,854 6. 728 1. 00 37 .50 A N

ANISOU 2000 N3 Gr B 47 6049 4145 4057 708 -141 135 A N

ATOM 2001 C2 Gr 8 47 28.891 17. 365 7. 225 1.00 35. .92 A C

ANISOU 2001 C2 Gr B 47 5826 3924 3899 674 -222 150 A c

ATOM 2002 N2 Gr B 47 28.937 16.381 8. 134 1. 00 37, .55 A N

ANISOU 2002 N2 Gr B 47 5981 4141 4144 624 -271 149 A N

ATOM 2003 Nl Gr B 47 27.639 17. 808 6. 865 1. 00 39, .39 A N

ANISOU 2003 Nl Gr B 47 6290 4329 4346 691 -258 167 A N

ATOM 2004 C6 Gr B 47 27.387 18. 817 5. 940 1. 00 37, .50 A C

ANISOU 2004 C6 Gr B 47 6109 4073 4065 751 -216 168 A C

ATOM 2005 06 Gr B 47 26.219 19.145 5. 683 1. 00 44. .21 A o

ANISOU 2005 06 Gr B 47 6978 4897 4925 768 -258 187 A o

ATOM 2006 C2* Gr B 47 32.666 18. 057 4. 611 1. 00 35. .79 A C

ANISOU 2006 C2* Gr B 47 5935 3948 3716 873 3 109 A C

ATOM 2007 02* Gr B 47 33.879 17.638 5. 203 1. 00 39, .24 A o

ANISOU 2007 02* Gr B 47 6318 4426 4163 836 36 102 A o

ATOM 2008 C3* Gr 8 47 32.845 18. 503 3. 166 1. 00 43. .84 A C

ANISOU 2008 C3* Gr B 47 7045 4942 4669 985 46 100 A C

ATOM 2009 03* Gr B 47 33.659 17. 604 2. 428 1. 00 45. .61 A o

ANISOU 2009 03* Gr B 47 7307 5172 4849 1064 28 101 A o

ATOM 2010 P Gr B 48 32.965 16.612 1. 383 1. 00 48. .19 A P

ANISOU 2010 P Gr B 48 7712 5466 5134 1175 -85 127 A P

ATOM 2011 OlP Gr B 48 32.486 17. 421 0. 241 1. 00 54. .22 A o

ANISOU 2011 OlP Gr B. 48 8560 6201 5842 1269 -54 123 A o

ATOM 2012 02P Gr 8 48 32.018 15. 752 2. 129 1. 00 48. .51 A o

ANISOU 2012 02P Gr B 48 7711 5493 5228 1121 -200 155 A o

ATOM 2013 05* Gr B 48 34.177 15. 696 0. 890 1. 00 45. .11 A o

ANISOU 2013 05* Gr B 48 7340 5095 4705 1236 -83 123 A o

ATOM 2014 C5* Gr B 48 35.280 16. 279 0. 211 1. 00 50. .03 A C

ANISOU 2014 C5* Gr B 48 7994 5733 5281 1288 28 -95 A c

ATOM 2015 C4* Gr B 48 35.952 15. 238 -0. 663 1. 00 51. .62 A C

ANISOU 2015 C4* Gr B 48 8247 5938 5428 1391 -10 103 A C

ATOM 2016 04* Gr B 48 36.563 14. 225 0. 175 1. 00 49. ,25 A o

ANISOU 2016 04* Gr B 48 7883 5667 5164 1334 -54 112 A o

ATOM 2017 CI* Gr B 48 36.273 12. 938 -0. 335 1. 00 50. .00 A C

ANISOU 2017 CI* Gr B 48 8019 5742 5235 1406 -169 140 A c

ATOM 2018 N9 Gr B 48 35.349 12. 273 0. 579 1. 00 48. .85 A N

ANISOU 2018 N9 Gr B 48 7826 5580 5153 1332 -270 164 A N

ATOM 2019 C8 Gr B 48 34.639 12. 848 1. 607 1. 00 47, .73 A c

ANISOU 2019 C8 Gr B 48 7625 5438 5072 1227 -263 160 A C

ATOM 2020 N7 Gr B 48 33.888 12. 003 2. 257 1.00 43, .84 A N

ANISOU 2020 N7 Gr B 48 7102 4927 4630 1182 -359 181 A N

ATOM 2021 C5 Gr B 48 34.114 10. 788 1. 620 1. 00 47 .46 A C

ANISOU 2021 C5 Gr B 48 7601 5369 5062 1261 -436 202 A C

ATOM 2022 C4 Gr B 48 35.009 10. ,940 0. 587 1. 00 49 .02 A C

ANISOU 2022 C4 Gr B 48 7855 5581 5189 1355 -385 193 A C

ATOM 2023 N3 Gr B 48 35.482 9.997 -0. 266 1. 00 51 .43 A N

ANISOU 2023 N3 Gr B 48 8213 5880 5448 1453 -433 208 A N

ATOM 2024 C2 Gr B 48 34.969 8. .802 -0. 008 1. .00 50 .11 A C 66888-CU2610B-PROV Appendix D

SAH_ri bosw tch_structure (3) . txt

ANISOU 2024 C2 Gr B 48 8037 5684 5317 1448 -544 238 A C

ATOM 2025 N2 Gr B 48 35.331 7. ,752 -0. 759 1. ,00 52, .15 A N

ANISOU 2025 N2 Gr B 48 8345 5931 5540 1540 -607 260 A N

ATOM 2026 Nl Gr B 48 34.070 8. ,549 1. 000 1. 00 47. .34 A N

ANISOU 2026 Nl Gr B 48 7632 5313 5044 1355 -597 247 A N

ATOM 2027 C6 Gr B 48 33.575 9. ,507 1. 885 1. 00 48, .87 A C

ANISOU 2027 C6 Gr B 48 7771 5517 5281 1256 -547 - 229 A C

ATOM 2028 06 Gr B 48 32.765 9. ,178 2. 763 1. 00 51. .83 A 0

ANISOU 2028 06 Gr B A8 8098 5871 5722 1180 -597 236 A 0

ATOM 2029 C2* Gr B 48 35.702 13. 142 -1. 734 1. 00 56. ,87 A C

ANISOU 2029 C2* Gr B 48 8990 6579 6039 1534 -190 150 A c

ATOM 2030 02* Gr B 48 36.745 13. 190 -2. 688 1. 00 62. ,66 A 0

ANISOU 2030 02* Gr B 48 9777 7327 6704 1630 -122 131 A 0

ATOM 2031 C3* Gr B 48 34.994 14. ,482 -1. 573 1.00 54. ,13 A c

ANISOU 2031 C3* Gr B 48 8640 6219 5707 1493 -129 - 136 A c

ATOM 2032 03* Gr B 48 34.856 15. 161 -2. 814 1. 00 63. .89 A 0

ANISOU 2032 03* Gr B 48 9968 7437 6872 1607 -84 125 A 0

ATOM 2033 P cr B 49 33.444 15. ,157 -3. 567 1. 00 70. ,42 A P

ANISOU 2033 P Cr B 49 10862 8223 7670 1690 -179 161 A P

ATOM 2034 OlP cr B 49 33.518 16. 130 -4. 680 1. 00 76.89 A 0

ANISOU 2034 OlP Cr B 49 11769 9033 8413 1798 -95 - 136 A 0

ATOM 2035 02P Cr B 49 32.380 15. 282 -2. 547 1. 00 58. .58 A 0

ANISOU 2035 02 P Cr B 49 9298 6712 6248 1581 -236 181 A 0

ATOM 2036 05* Cr B 49 33.375 13. 678 -4. 171 1.00 60. ,59 A 0

ANISOU 2036 05* Cr B 49 9653 6968 6400 1777 -307 - 204 A 0

ATOM 2037 C5* cr B 49 34.411 13. 206 -5. 025 1. 00 64. ,18 A c

ANISOU 2037 C5* Cr B 49 10161 7437 6787 1877 -280 194 A c

ATOM 2038 C4* Cr B 49 34.199 11. 738 -5. 342 1. 00 60. 21 A c

ANISOU 2038 C4* cr B 49 9675 6920 6281 1934 -418 - 243 A c

ATOM 2039 04* Cr B 49 34.533 10. 925 -4. 188 1. 00 58.35 A 0

ANISOU 2039 04* Cr B 49 9354 6697 6120 1821 -452 246 A 0

ATOM 2040 CI* Cr B 49 33.610 9. 856 -4. 077 1. 00 58. ,02 A c

ANISOU 2040 CI* Cr B 49 9304 6620 6120 1822 -594 299 A c

ATOM 2041 Nl Cr B 49 32.819 10. 037 -2. 825 1. 00 55.06 A N

ANISOU 2041 Nl Cr B 49 8849 6235 5838 1685 -614 300 A N

ATOM 2042 C2 Cr B 49 32.167 8. 937 -2. 256 1.00 51.62 A c

ANISOU 2042 C2 Cr B 49 8373 5769 5472 1639 -726 337 A c

ATOM 2043 02 Cr B 49 32.262 7. 833 -2. 806 1. 00 47. 46 A 0

ANISOU 2043 02 Cr B 49 7879 5223 4932 1710 -809 371 A 0

ATOM 2044 N3 Cr B 49 31.450 9. 115 -1. 119 1. 00 47. ,55 A N

ANISOU 2044 N3 Cr B 49 7784 5244 5037 1518 -736 333 A N

ATOM 2045 C4 Cr B 49 31.374 10. 323 -0. 559 1. 00 45. ,63 A c

ANISOU 2045 C4 Cr B 49 7509 5024 4804 1447 -646 299 A C

ATOM 2046 N4 Cr B 49 30.657 10.450 0. 562 1. 00 42. ,93 A N

ANISOU 2046 N4 Cr B 49 7097 4674 4540 1335 -660 297 A N

ATOM 2047 C5 Cr B 49 32.031 11. 456 -1. 123 1. 00 48. .08 A C

ANISOU 2047 C5 Cr B 49 7858 5362 5049 1490 -536 266 A c

ATOM 2048 C6 Cr B 49 32.735 11. 269 -2. 244 1. 00 51. .40 A c

ANISOU 2048 C6 Cr B 49 8349 5788 5391 1607 -520 265 A c

ATOM 2049 C2* Cr B 49 32.756 9. ,882 -5. 341 1. 00 61, .22 A c

ANISOU 2049 C2* Cr B 49 9797 6995 6469 1957 -664 342 A c

ATOM 2050 02* Cr B 49 33.363 9. ,112 -6. 360 1. 00 67, .66 A 0

ANISOU 2050 02* Cr B 49 10680 7813 7216 2085 -699 360 A 0

ATOM 2051 C3* Cr B 49 32.758 11. ,373 -5. 655 1. ,00 62, .89 A c

ANISOU 2051 C3* Cr B 49 10039 7219 6636 1973 -549 302 A c

ATOM 2052 03* Cr B 49 32.459 11. .637 -7. 017 1. .00 66, .36 A 0

ANISOU 2052 03* Cr B 49 10580 7647 6987 2129 -563 320 A 0

ATOM 2053 P Gr B 50 30.936 11. .886 -7.433 1. .00 67 .36 A P

ANISOU 2053 P Gr B 50 10737 7741 7116 2177 -657 373 A P

ATOM 2054 OlP Gr B 50 30.916 12, .352 -8. 837 1.00 68 .38 A 0

ANISOU 2054 OlP Gr B 50 10977 7870 7134 2348 -638 377 A 0

ATOM 2055 02 P Gr B 50 30.298 12, .699 -6. 374 1. .00 53 .31 A 0

ANISOU 2055 02 P Gr B 50 8886 5957 5410 2043 -621 356 A 0 66888-CU2610B-PROV Appendix D

SAH_r boswitch_structure (3) . txt

ATOM 2056 05* Gr B 50 30.321 10. 411 -7. 359 1. 00 59. 39 A 0

ANISOU 2056 05* Gr B 50 9704 6702 6160 2182 -821 447 A 0

ATOM 2057 C5* Gr B 50 28.914 10. 219 -7. 370 1. 00 55. 69 A C

ANISOU 2057 C5* Gr B 50 9222 6197 5738 2183 -937 512 A C

ATOM 2058 C4* Gr B 50 28.581 8. 739 -7. 328 1. 00 62. 10 A C

ANISOU 2058 C4* Gr B 50 10011 6978 6607 2187 -1076 577 A C

ATOM 2059 04* Gr B 50 29.505 8. 061 -6. 439 1. 00 60. 53 A 0

ANISOU 2059 04* Gr B 50 9754 6791 6455 2089 -1044 540 A 0

ATOM 2060 Cl* Gr B 50 28.775 7. 354 -5.458 1. 00 62. 56 A C

ANISOU 2060 Cl* Gr B 50 9931 7014 6825 1977 -1121 569 A C

ATOM 2061 N9 Gr B 50 28.699 8. 189 -4. 264 1. 00 57. 57 A N

ANISOU 2061 N9 Gr B 50 9227 6399 6246 1836 -1034 516 A N

ATOM 2062 C8 Gr B 50 29.263 9. 430 -4. 089 1.00 53. 64 A C

ANISOU 2062 C8 Gr B 50 8735 5942 5706 1809 -904 454 A C

ATOM 2063 N7 Gr B 50 29.030 9. 948 -2. 916 1. 00 50. 62 A N

ANISOU 2063 N7 Gr B 50 8277 5567 5389 1676 -856 423 A N

ATOM 2064 C5 Gr B 50 28.259 8. 990 -2. 271 1. 00 45. 60 A C

ANISOU 2064 C5 Gr B 50 7588 4896 4844 1612 -955 461 A C

ATOM 2065 · C4 Gr B 50 28.045 7. 902 -3. 086 1.00 50. 29 A C

ANISOU 2065 C4 Gr B 50 8221 5456 5430 1706 -1064 519 A c

ATOM 2066 N3 Gr B 50 27.345 6. 773 -2. 814 1. 00 54. 49 A N

ANISOU 2066 N3 Gr B 50 8719 5942 6045 1679 -1175 569 A N

ATOM 2067 C2 Gr B 50 26.832 6. 791 -1. 590 1. 00 50. 88 A C

ANISOU 2067 C2 Gr B 50 8180 5472 5678 1547 -1165 551 A C

ATOM 2068 N2 Gr B 50 26.108 5. 749 -1. 155 1. 00 47. 51 A N

ANISOU 2068 N2 Gr B 50 7709 4994 5347 1503 -1257 591 A N

ATOM 2069 Nl Gr B 50 26.992 7. 831 -0. 706 1. 00 49. 77 A N

ANISOU 2069 Nl Gr B 50 7998 5368 5544 1453 -1063 493 A N

ATOM 2070 C6 Gr B 50 27.707 8. 997 -0. 970 1. 00 47. 56 A C

ANISOU 2070 C6 Gr B 50 7750 5135 5185 1476 -954 448 A C

ATOM 2071 06 Gr B 50 27.796 9.881 -0. 107 1. 00 48. 78 A 0

ANISOU 2071 06 Gr B 50 7859 5317 5358 1383 -870 404 A 0

ATOM 2072 C2* Gr B 50 27.418 7.087 -6. 093 1. 00 69. 72 A C

ANISOU 2072 C2* Gr B 50 10857 7877 7756 2044 -1247 653 A C

ATOM 2073 02* Gr B 50 27.505 6. 001 -6. 995 1. 00 73. 99 A 0

ANISOU 2073 02* Gr B 50 11447 8396 8272 2157 -1348 713 A 0

ATOM 2074 C3* Gr B 50 27.189 8. 417 -6. 799 1. 00 69. 88 A c

ANISOU 2074 C3* Gr B 50 10937 7922 7693 2120 -1183 637 A c

ATOM 2075 03* Gr B 50 26.271 8. 286 -7. 871 1. 00 75. 51 A 0

ANISOU 2075 03* Gr B 50 11707 8612 8373 2249 . -1288 715 A 0

ATOM 2076 P Cr B 51 24.901 9. 109 -7. 828 1.00 99. 56 A P

ANISOU 2076 P Cr B 51 14737 11644 11449 2238 -1320 751 A P

ATOM 2077 OlP Cr B 51 24.325 9. 107 -9. 190 1. 00115. 83 A 0

ANISOU 2077 OlP Cr B 51 16880 13697 13432 2414 -1405 823 A 0

ATOM 2078 02 P Cr B 51 25.170 10. 393 -7. 145 1. 00 84. 63 A 0

ANISOU 2078 02 P Cr B 51 12824 9782 9548 2151 -1183 671 A 0

ATOM 2079 05* Cr B 51 23.981 8. 219 -6. 871 1. 00 79. 71 A 0

ANISOU 2079 05* Cr B 51 12123 9085 9080 2116 -1419 801 A 0

ATOM 2080 C5* Cr B 51 23.750 6. 855 -7. 189 1. 00 85. 84 A c

ANISOU 2080 C5* Cr B 51 12892 9820 9903 2155 -1545 ^■875 A c

ATOM 2081 C4* Cr B 51 23.011 6. 179 -6. 052 1. 00 84. S3 A c

ANISOU 2081 C4* Cr B 51 12624 9611 9885 2011 -1597 ^•896 A c

ATOM 2082 04* Cr B 51 23.901 6. 024 -4. 919 1. ,00 75. .75 A 0

ANISOU 2082 04* Cr 8 51 11462 8514 8806 1885 -1507 ^•813 A 0

ATOM 2083 Cl* Cr 8 51 23.195 6. 326 -3. 728 1. .00 72. ,55 A c

ANISOU 2083 Cl* Cr B 51 10971 8096 8500 1742 -1484 792 A c

ATOM 2084 Nl Cr B 51 23.699 7. 621 -3.200 1.00 70, .77 A N

ANISOU 2084 Nl Cr B 51 10742 7922 8224 1686 -1349 ^•710 A N

ATOM 2085 C2 Cr B 51 23.234 8. 094 -1. 969 1. .00 58. .07 A c

ANISOU 2085 C2 Cr B 51 9055 6315 6692 1547 -1301 ^•674 A c

ATOM 2086 02 Cr B 51 22.407 7. 427 -1. 336 1.00 54. .03 A 0

ANISOU 2086 02 Cr B 51 8480 5761 6288 1474 -1366 ^•706 A 0

ATOM 2087 N3 Cr B 51 23.705 9. 276 -1. ,500 1, .00 51. .03 A N 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure (3) . txt

ANISOU 2087 N3 Cr B 51 8161 5469 5759 1498 -1182 -606 A N

ATOM 2088 C4 Cr B 51 24.597 9. 971 -2. 207 1. 00 55. 21 A C

ANISOU 2088 C4 Cr B 51 8758 6038 6183 1576 -1107 -572 A c

ATOM 2089 N4 Cr B 51 25.033 11. 131 -1. 703 1. 00 49. 07 A N

ANISOU 2089 N4 Cr B 51 7969 5297 5377 1520 -988 -509 A N

ATOM 2090 C5 Cr B 51 25.082 9. 504 -3. 464 1. 00 61.78 A C

ANISOU 2090 C5 Cr B 51 9672 6868 6935 1718 -1146 -601 A C

ATOM 2091 C6 Cr B 51 24.611 8. 338 -3. 917 1. 00 67. 37 A c

ANISOU 2091 C6 Cr B 51 1038S 7536 7678 1770 -1270 -671 A c

ATOM 2092 C2* Cr B 51 21.720 6. 377 -4. 103 1. 00 78. 74 A c

ANISOU 2092 C2* Cr B 51 11738 8841 9339 1772 -1585 -878 A c

ATOM 2093 02* Cr B 51 21.172 5. 077 -4. 143 1. 00 77. 36 A o

ANISOU 2093 02* Cr B 51 11529 8606 9258 1769 -1702 -951 A o

ATOM 2094 C3* Cr B 51 21.843 6. 977 -5. 494 1. 00 83.00 A c

ANISOU 2094 C3* cr B 51 12375 9408 9752 1936 -1596 -907 A c

ATOM 2095 03* cr B 51 20.681 6. 7S4 -6. 275 1. 00 81. 31 A o

ANISOU 2095 03* cr B 51 12172 9162 9561 2023 -1720 -1009 A o

ATOM 2096 P ur B 52 19.681 7. 968 -6. 556 1. 00 88. 84 A P

ANISOU 2096 P ur B 52 13136 10132 10488 2057 -1717 -1032 A P

ATOM 2097 OlP ur B 52 18.804 7. 575 -7. 683 1. 00111.14 A o'

ANISOU 2097 OlP ur B 52 15994 12932 13301 2196 -1854 -1147 A o

ATOM 2098 02P Ur B 52 20.494 9. 201 -6. 64S 1. 00 77. 43 A o

ANISOU 2098 02P Ur B 52 11748 8741 8932 2077 -1579 -942 A o

ATOM 2099 05* Ur B 52 18.818 8. 045 -5. 210 1. 00 87.48 A o

ANISOU 2099 05* ur B 52 12851 9934 10453 1886 -1709 -1021 A o

ATOM 2100 C5* Ur B 52 18.019 6. 936 -4. 820 1. 00 84. 04 A c

ANISOU 2100 C5* Ur B 52 12341 9440 10152 1828 -1812 -1090 A c

ATOM 2101 C4* Ur B 52 17.512 7. 090 -3. 397 1. 00 74. 22 A c

ANISOU 2101 C4* Ur B 52 10998 8181 9022 1656 -1764 -1047 A c

ATOM 2102 04* Ur B 52 18.628 7. 086 -2. 471 1. 00 67. 79 A o

ANISOU 2102 04* Ur B 52 10170 7392 8196 1561 -1653 -944 A o

ATOM 2103 CI* Ur B 52 18.331 7. 936 -1. 377 1. 00 69. 22 A c

ANISOU 2103 CI* Ur B 52 10295 7593 8415 1441 -1569 -885 A c

ATOM 2104 Nl ur B 52 19.331 9. 044 -1. 327 1. 00 64. 62 A N

ANISOU 2104 Nl Ur B 52 9759 7073 7722 1448 -1444 -801 A N

ATOM 2105 C2 Ur B 52 19.551 9. 697 -0. 132 1. 00 57. 80 A c

ANISOU 2105 C2 ur B 52 8844 6235 6882 1324 -1343 -726 A c

ATOM 2106 02 Ur B 52 18.966 9. 413 0. 899 1. 00 51.77 A o

ANISOU 2106 02 Ur B 52 8002 5449 6219 1213 -1348 -719 A o

ATOM 2107 N3 Ur B 52 20.486 10. 702 -0. 184 1. 00 51. 42 A N

ANISOU 2107 N3 Ur B 52 8079 5480 5980 1337 -1233 -659 A N

ATOM 2108 C4 Ur B 52 21.208 11.110 -1. 292 1. 00 58. 05 A C

ANISOU 2108 C4 Ur B 52 9009 6345 6705 1458 -1205 -654 A C

ATOM 2109 04 Ur B 52 22.015 12. 028 -1. 189 1. 00 62. 17 A o

ANISOU 2109 04 Ur B 52 9555 6907 7160 1450 -1095 -591 A o

ATOM 2110 C5 Ur B 52 20.921 10.381 -2. 502 1. 00 67. 16 A C

ANISOU 2110 CS Ur B 52 10216 7471 7830 1589 -1313 -730 A C

ATOM 2111 C6 Ur B 52 20.013 9. 397 -2. 474 1. 00 65. 51 A c

ANISOU 2111 C6 Ur B 52 9965 7213 7713 1579 -1430 -802 A c

ATOM 2112 C2* Ur B 52 16.901 8. 428 -1. 576 1. 00 74. 86 A c

ANISOU 2112 C2* Ur B 52 10979 8289 9177 1453 -1632 -953 A c

ATOM 2113 02* Ur B 52 15.990 7. 548 -0. 947 1. 00 73. 30 A o

ANISOU 2113 02* Ur B 52 10695 8034 9123 1370 -1702 -998 A o

ATOM 2114 C3* Ur B 52 16.787 8. 392 -3. 094 1. 00 78. 71 A c

ANISOU 2114 C3* Ur 8 52 11548 8777 9580 1624 -1715 -1029 A c

ATOM 2115 03* Ur B 52 15.431 8. 330 -3. 508 1. 00 82. 50 A o

ANISOU 2115 03* ur B 52 11999 9226 10121 1663 -1822 -1129 A o

ATOM 2116 P Cr B 53 14.620 9. 690 -3. 734 1. 00 83. 58 A P

ANISOU 2116 P Cr 8 53 12150 9396 10213 1698 -1802 -1139 A P

ATOM 2117 OlP Cr B 53 13.420 9. 367 -4. 536 1. 00 91. 88 A o

ANISOU 2117 OlP Cr 8 53 13190 10416 11305 1787 -1940 -1264 A o

ATOM 2118 02P Cr B 53 15.576 10. 715 -4. 210 1. 00 71. 26 A o

ANISOU 2118 02P Cr B 53 10681 7890 8504 1769 -1700 -1067 A o 1 041098

66888-CU2610B-PROV Appendix 0

SAH_riboswi tch_structure (3) . txt

ATOM 2119 05* Cr 8 53 14. 163 10.094 -2. 255 1. 00 70.48 A o

ANISOU 2119 05* Cr B 53 10394 7733 8652 1524 -1731 -1082 A o

ATOM 2120 C5* Cr B 53 13. 313 9. , 228 -1. 514 1. 00 65. 91 A C

ANISOU 2120 C5* Cr B 53 9716 7100 8225 1425 -1791 -1123 A C

ATOM 2121 C4* Cr B 53 13.270 9. , 629 -0. 051 1. 00 66.20 A C

ANISOU 2121 C4* cr B 53 9680 7146 8327 1266 -1693 -1040 A C

ATOM 2122 04* cr B 53 14.606 9. , 585 0. 510 1. 00 62 . 73 A o

ANISOU 2122 04* Cr B 53 9263 6734 7835 1216 -1593 -942 A o

ATOM 2123 Cl* Cr B 53 14. 756 10. , 631 1. 453 1. 00 59. 66 A c

ANISOU 2123 Cl* Cr B 53 8851 6387 7429 1127 -1482 -862 A c

ATOM 2124 Nl Cr B 53 15. 794 11. 580 0. 962 1. 00 53. 00 A N

ANISOU 2124 Nl Cr B 53 8090 5598 6448 1191 -1397 -807 A N

ATOM 2125 C2 Cr B 53 16. 379 12. 477 1. 860 1. 00 47. 55 A c

ANISOU 2125 C2 Cr B 53 7386 49S1 5729 1108 -1276 -720 A c

ATOM 2126 02 Cr B 53 16.022 12 . 458 3. 044 1. 00 47.00 A o

ANISOU 2126 02 Cr B 53 7241 4877 5741 988 -1246 -690 A o

ATOM 2127 N3 Cr B 53 17.320 13. 341 1. 406 1. 00 43. 50 A N

ANISOU 2127 N3 Cr B 53 6943 4481 5104 1162 -1194 -673 A N

ATOM 2128 C4 Cr B 53 17.674 13. 326 0. 120 1. 00 49. 82 A C

ANISOU 2128 C4 Cr B 53 7828 5284 5816 1297 -1224 -704 A c

ATOM 2129 N4 Cr B 53 18.607 14. 196 -0. 282 1. 00 50. 83 A N

ANISOU 2129 N4 Cr B 53 8022 5451 5840 1345 -1130 -651 A N

ATOM 2130 C5 Cr B 53 17.088 12. 419 -0. 811 1. 00 54. 91 A C

ANISOU 2130 C5 Cr B 53 8493 5891 6477 1392 -1350 -791 A C

ATOM 2131 C6 Cr B 53 16.160 11. 573 -0. 351 1. 00 57. 80 A C

ANISOU 2131 C6 Cr B 53 8785 6214 6962 1333 -1435 -844 A c

ATOM 2132 C2* Cr B 53 13.386 11. 283 1. 604 1. 00 62. 27 A c

ANISOU 2132 C2* Cr B 53 9135 6710 7815 1107 -1513 -907 A c

ATOM 2133 02* Cr B 53 12 .641 10. 631 2. 614 1·. 00 64. 34 A o

ANISOU 2133 02* Cr B 53 9299 6931 8215 992 -1533 -914 A o

ATOM 2134 C3* Cr B 53 12 .807 11. 052 0. 215 1. 00 60. 26 A c

ANISOU 2134 C3* Cr B 53 8928 6437 7533 1248 -1629 -1010 A c

ATOM 2135 03* Cr B 53 11. 392 11. 120 0. 225 1. 00 69.99 A o

ANISOU 2135 03* Cr B 53 10100 7642 8852 1239 -1704 -1087 A 0

ATOM 2136 P Ar B 54 10.674 12. 447 -0. 301 1. 00106.46 A P

ANISOU 2136 P Ar B 54 14751 12298 13402 1311 -1703 -1113 A P

ATOM 2137 OlP Ar B 54 9.218 12. 187 -0. 339 1. 00107. 98 A o

ANISOU 2137 01 Ar B 54 14870 12453 13703 1305 -1804 -1211 A 0

ATOM 2138 02P Ar B 54 11. 379 12. 887 -1. 526 1. 00 85. 78 A o

ANISOU 2138 02P Ar B 54 12246 9710 10636 1460 -1700 -1117 A o

ATOM 2139 OS* Ar B 54 10.986 13.511 0. 853 1. 00 90. 12 A o

ANISOU 2139 05* Ar B 54 12659 10268 11316 1197 -1566 -1007 A o

ATOM 2140 CS* Ar B 54 10.487 13. 316 2 . 172 1. 00 76. 97 A c

ANISOU 2140 C5* Ar B 54 10894 8585 9766 1051 -1535 -977 A c

ATOM 2141 C4* Ar B 54 10.990 14. 406 3. 102 1. 00 74. 64 A c

ANISOU 2141 C4* Ar B 54 10598 8337 9426 970 -1405 -879 A c

ATOM 2142 04* Ar B 54 12.428 14. , 294 3. 252 1.00 70. 50 A o

ANISOU 2142 04* Ar 6 54 10119 7837 8833 960 -1328 -804 A o

ATOM 2143 Cl* Ar B 54 13.012 15. 583 3. 288 1. 00 66.39 A c

ANISOU 2143 Cl* Ar B 54 9645 7365 8213 970 -1227 -743 A c

ATOM 2144 N9 Ar B 54 13.899 15. , 727 2. 136 1. 00 70. 46 A N

ANISOU 2144 N9 Ar B 54 10259 7895 8615 1090 -1220 -742 A N

ATOM 2145 C8 Ar B 54 13.847 15. .033 0. 959 1. 00 73. .23 A c

ANISOU 2145 C8 Ar B 54 10661 8224 8938 1209 -1312 -809 A c

ATOM 2146 N7 Ar B 54 14.777 15. , 376 0.099 1.00 66. , 76 A N

ANISOU 2146 N7 Ar B 54 9933 7429 8005 1306 -1272 -785 A N

ATOM 2147 C5 Ar B 54 15.489 16. . 365 0. 759 1. 00 61. .80 A c

ANISOU 2147 C5 Ar B 54 9309 6837 7336 1241 -1145 -700 A c

ATOM 2148 C4 Ar B 54 14.961 16. 593 2. 014 1. ,00 64 , .14 A c

ANISOU 2148 C4 Ar B 54 9519 7135 7717 1110 -1115 -676 A c

ATOM 2149 N3 Ar B 54 15.397 17.478 2. 925 1. ,00 62. .40 A N

ANISOU 2149 N3 Ar B 54 9277 6946 7488 1023 -1005 -605 A N

ATOM 2150 C2 Ar B 54 16.450 18.150 2.464 1.00 59 , .26 A C 66888-CU2610B-PROV Appendix 0

SAH_ri boswi tch_structure (3) . txt

ANISOU 2150 C2 Ar B 54 8947 6574 6993 1072 -921 559 A C

ATOM 2151 Nl Ar B 54 17.067 18. 040 1. 282 1. 00 61. 17 A N

ANISOU 2151 Nl Ar B 54 9275 6818 7151 1193 -929 569 A N

ATOM 2152 C6 Ar B 54 16.605 17. 141 0. 387 1. 00 61. 60 A C

ANISOU 2152 C6 Ar B 54 9354 6843 7206 1285 -1042 - 639 A c

ATOM 2153 N6 Ar B 54 17.219 17.029 -0. 795 1. 00 65. 90 A N

ANISOU 2153 N6 Ar B 54 9988 7392 7661 1413 -1050 - 649 A N

ATOM 2154 C2* Ar B 54 11.869 16. 595 3. 309 1. 00 66. 68 A C

ANISOU 2154 C2* Ar B 54 9665 7410 8259 975 -1234 772 A C

ATOM 2155 02* Ar B 54 11.542 16. 934 4. 642 1. 00 65. 93 A o

ANISOU 2155 02* Ar B 54 9492 7325 8232 845 -1175 726 A o

ATOM 2156 C3* Ar B 54 10.751 15. 827 2. 613 1. 00 76.18 A C

ANISOU 2156 C3* Ar B 54 10846 8572 9527 1036 -1369 - 876 A C

ATOM 2157 03* Ar B 54 9.472 16. 280 3. 035 1.00 76. 16 A o

ANISOU 2157 03* Ar B 54 10780 8563 9594 995 -1395 - 912 A o

ΓΕΚ ATOM 2158 P Gr C 1 17.574 -3. 514 50.281 1. 00 87. 22 A P

ANISOU 2158 P Gr C 1 1230S 10091 10744 390 153 25 A P

ATOM 2159 OIP Gr C 1 17.324 -2. 070 50.489 1. 00 89. 36 A o

ANISOU 2159 OIP Gr C 1 12518 10362 11071 361 211 59 A o

ATOM 2160 02 P Gr C 1 16.578 -4. 344 49. 567 1. 00 87. 16 A o

ANISOU 2160 02 P Gr C 1 12250 10110 10755 371 215 22 A o

ATOM 2161 05* Gr C 1 18.986 -3. 700 49.552 1. 00 84. 87 A o

ANISOU 2161 05* Gr C 1 11910 9890 10446 457 17 7 A o

ATOM 2162 C5* Gr C 1 19.909 -2. 619 49. 492 1. 00 91.08 A c

ANISOU 2162 C5* Gr C 1 12619 10726 11262 475 -36 23 A c

ATOM 2163 C4* Gr C 1 21.321 -3. 124 49. 250 1. 00 95. 20 A c

ANISOU 2163 C4* Gr c 1 13115 11294 11764 538 -171 -20 A c

ATOM 2164 04* Gr c 1 21.691 -4. 032 50. 319 1. 00 92. 98 A o

ANISOU 2164 04* Gr c 1 13026 10889 11414 563 -240 -61 A o

ATOM 2165 C3* Gr c 1 21.519 -3. 916 47.964 1. 00 91. 25 A c

ANISOU 2165 C3* Gr c 1 12478 10910 11283 566 -200 -47 A c

ATOM 2166 03* Gr c 1 21.882 -3.047 46. 898 1. 00 94. 54 A o

ANISOU 2166 03* Gr c 1 12706 11462 11753 556 -196 -23 A o

ATOM 2167 C2* Gr c .1 22.674 -4. 838 48. 337 1. 00 84. 18 A c

ANISOU 2167 C2* Gr c 1 11652 9979 10352 631 -329 114 A c

ATOM 2168 02* Gr c 1 23.922 -4. 178 48.281 1. 00 81. 18 A 0

ANISOU 2168 02* Gr c 1 11196 9650 9997 662 -412 131 A o

ATOM 2169 CI* Gr c 1 22.322 -5. 178 49. 780 1.00 86. 97 A c

ANISOU 2-169 Cl* Gr c 1 12236 10164 10643 617 -332 114 A c

ATOM 2170 N9 Gr c 1 21.415 -6. 314 49. 896 1. 00 85. 64 A N

ANISOU 2170 N9 Gr c 1 12169 9934 10436 600 -293 125 A N

ATOM 2171 C8 Gr c 1 20.106 -6. 299 50. 317 1. 00 89. 99 A c

ANISOU 2171 C8 Gr c 1 12805 10420 10968 536 -172 -91 A c

ATOM 2172 N7 Gr c 1 19.546 -7. 476 50.314 1. 00 84. 57 A N

ANISOU 2172 N7 Gr c 1 12198 9689 10246 529 -165 ^■111 A N

ATOM 2173 C5 Gr c 1 20.547 -8. ,327 49. 859 1. 00 83. 43 A C

ANISOU 2173 C5 Gr c 1 12020 9579 10100 598 -294 162 A c

ATOM 2174 C4 Gr c 1 21.700 -7. ,625 49. 598 1. 00 85. ,26 A c

ANISOU 2174 C4 Gr c 1 12146 9880 10368 642 -370 ^■176 A c

ATOM 2175 Nl Gr c 1 21.757 -10.187 49. 182 1. 00 83, 80 A N

ANISOU 2175 Nl Gr c 1 12048 9648 10144 703 -489 264 A N

ATOM 2176 C2 Gr c 1 22.859 -9. .401 48. 948 1. 00 88, ,13 A C

ANISOU 2176 C2 Gr c 1 12483 10269 10735 743 -550 -281 A C

ATOM 2177 N3 Gr c 1 22.889 -8.090 49. 143 1. 00 89.71 A N

ANISOU 2177 N3 Gr c 1 12636 10496 10952 712 -494 ^■234 A N

ATOM 2178 C6 Gr c 1 20.527 -9, ,725 49. ,647 1. 00 81. .81 A C

ANISOU 2178 C6 Gr c 1 11869 9346 9868 626 -354 -205 A C

ATOM 2179 06 Gr c 1 19.593 -10, ,518 49. ,823 1. 00 80, .17 A o

ANISOU 2179 06 Gr c 1 11757 9077 9626 589 -303 -199 A o

ATOM 2180 N2 Gr c 1 23.956 -10, .027 48.497 1. ,0093, .33 A N

ANISOU 2180 N2 Gr c 1 13070 10968 11421 815 -673 -354 A N

ATOM 2181 P Gr c 2 21.066 -3.083 45, ,522 1. ,00 81 .51 A P 66888-CU2610B-PROV Appendix D

SAH_r bos i tch_structure C3) . txt

ANISOU 2181 P Gr C 2 10906 9925 10139 522 -127 5 A P

ATOM 2182 01P Gr C 2 19.676 -3 .485 45. .833 1 .00 62 .51 A 0

ANISOU 2182 OlP Gr C 2 8581 7439 7732 489 -38 26 A 0

ATOM 2183 02P Gr C 2 21.328 -1 .810 44. .813 1 .00 73 .05 A 0

ANISOU 2183 02P Gr C 2 9691 8952 9114 488 -118 52 A 0

ATOM 2184 05* Gr C 2 21.781 -4 .254 44. ,696 1, .00 72. .87 A 0

ANISOU 2184 05* Gr c 2 9749 8913 9026 568 -197 -62 A 0

ATOM 2185 C5* Gr c 2 23.059 -4 .031 44. ,115 1. .00 66, .86 A c

ANISOU 2185 C5* Gr c 2 8873 8255 8276 595 -269 -99 A c

ATOM 2186 C4* Gr c 2 23.722 -5 .341 43. 729 1. .00 67, .41 A c

ANISOU 2186 C4* Gr c 2 8928 8355 8328 653 -341 187 A c

ATOM 2187 04* Gr c 2 23.864 -6, .170 44.911 1. .00 68.31 A 0

ANISOU 2187 04* Gr c 2 9218 8326 8412 699 -402 225 A 0

ATOM 2188 CI* Gr c 2 23.484 -7 .497 44.606 1. ,00 61, ,24 A C

ANISOU 2188 CI* Gr c 2 8356 7414 7496 724 -415 269 A C

ATOM 2189 N9 Gr c 2 22.162 -7, .734 45. 169 1, .00 55. ,73 A N

ANISOU 2189 N9 Gr c 2 7786 6615 6772 684 -337 219 A N

ATOM 2190 C8 Gr c 2 21.403 -6, .848 45. 891 1. 00 62.66 A C

ANISOU 2190 C8 Gr c 2 8736 7424 7648 632 -259 152 A C

ATOM 2191 N7 Gr c 2 20.254 -7. .336 46.263 1. ,00 59. ,35 A N

ANISOU 2191 N7 Gr c 2 8417 6924 7208 599 -189 - 130 A N

ATOM 2192 C5 Gr c 2 20.251 -8.626 45. 751 1. ,00 52. .95 A C

ANISOU 2192 C5 Gr c 2 7608 6129 6382 630 -230 - 179 A C

ATOM 2193 C4 Gr c 2 21.418 -8. ,888 45. 072 1. 00 54. ,62 A c

ANISOU 2193 C4 Gr c 2 7714 6432 6609 686 -322 - 236 A c

ATOM 2194 N3 Gr c 2 21.785 -10. ,028 44. 437 1. 00 55. ,70 A N

ANISOU 2194 N3 Gr c 2 7814 6607 6744 732 -384 303 A N

ATOM 2195 C2 Gr c 2 20.848 -10.965 44. 523 1. 00 50. ,17 A c

ANISOU 2195 C2 Gr c 2 7201 5842 6018 718 -354 300 A c

ATOM 2196 N2 Gr c 2 21.048 -12. ,161 43. 952 1. 00 49. ,95 A N

ANISOU 2196 N2 Gr c 2 7154 5836 5987 760 -413 364 A N

ATOM 2197 Nl Gr c 2 19.654 -10, .795 45. 182 1. 00 51. ,61 A N

ANISOU 2197 Nl Gr c 2 7495 5934 6182 659 -263 240 A N

ATOM 2198 C6 Gr c 2 19.262 -9.631 45. 838 1. ,00 48. 99 A C

ANISOU 2198 C6 Gr c 2 7194 5564 5855 611 -190 181 A C

ATOM 2199 06 Gr c 2 18.163 -9, ,571 46.404 1. 00 46.56 A 0

ANISOU 2199 06 Gr c 2 6979 5176 5536 557 -101 - 143 A 0

ATOM 2200 C2* Gr c 2 23.480 -7. .592 43. 088 1. 00 62. 21 A C

ANISOU 2200 C2* Gr c 2 8296 7698 7643 711 -382 - 285 A C

ATOM 2201 02* Gr c 2 24.791 -7. .802 42. 605 1. 00 69.42 A 0

ANISOU 2201 02* Gr c 2 9105 8695 8575 757 -463 366 A 0

ATOM 2202 C3* Gr c 2 22.951 -6. ,207 42. 740 1. 00 63.61 A C

ANISOU 2202 C3* Gr c 2 8394 7933 7842 641 -296 197 A c

ATOM 2203 03* Gr c 2 23.274 -5, .861 41. 401 1. ,00 68.60 A 0

ANISOU 2203 03* Gr c 2 8851 8724 8490 613 -280 201 A 0

ATOM 2204 P Ar c 3 22.185 -6. .051 40. 245 1. 00 50. ,51 A P

ANISOU 2204 P Ar c 3 6484 6508 6200 562 -205 163 A P

ATOM 2205 OlP Ar c 3 22.796 -5. ,584 38. 981 1. 00 50. ,77 A 0

ANISOU 2205 OlP Ar c 3 6352 6704 6236 526 -204 172 A 0

ATOM 2206 02P Ar c 3 20.916 -5. .454 40. 717 1. 00 45. ,66 A 0

ANISOU 2206 02P Ar c 3 5936 5810 S604 516 -131 -78 A 0

ATOM 2207 05* Ar c 3 21.979 -7. .637 40. 167 1. 00 43. ,35 A 0

ANISOU 2207 05* Ar c 3 5635 5566 5271 611 -232 233 A 0

ATOM 2208 C5* Ar c 3 23.040 -8. .481 39. 736 1. 00 46. ,64 A c

ANISOU 2208 C5* Ar c 3 5996 6044 5680 666 -305 334 A c

ATOM 2209 C4* Ar c 3 22.584 -9. .927 39. 650 1. ,00 43. ,44 A c

ANISOU 2209 C4* Ar c 3 5656 5591 5258 704 -325 385 A c

ATOM 2210 04* Ar c 3 22.205 -10.409 40. 963 1. ,00 39. .85 A o

ANISOU 2210 04* Ar c 3 5383 4969 4789 731 -352 375 A 0

ATOM 2211 CI* Ar c 3 21.136 -11, .330 40.833 1. .00 39, .91 A c

ANISOU 2211 Cl* Ar c 3 5456 4928 4781 721 -318 366 A c

ATOM 2212 N9 Ar c 3 19.963 -10 .803 41. 522 1. ,00 40.91 A N

ANISOU 2212 N9 Ar c 3 5677 4964 4905 666 -235 279 A N 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_st ructu re C3) . txt

ATOM 2213 C8 Ar C 3 19.737 -9.511 41 907 1.0041. .61 A C

AN ISOU 2213 C8 Ar C 3 5756 5044 5011 622 -180 211 A C

ATOM 2214 N7 ΑΓ C 3 18.585 -9.334 42. 508 1. ,00 34. ,99 A N

ANISOU 2214 N7 ΑΓ C 3 5007 4114 4175 578 -104 156 A N

ATOM 2215 C5 ΑΓ C 3 18.015 -10.596 42. 516 1. 00 32. 65 A C

ANISOU 2215 C5 Ar C 3 4786 3764 3855 589 -107 185 A C

ATOM 2216 C4 Ar C 3 18.851 -11.514 41. 910 1. 00 37. 16 A C

ANISOU 2216 C4 Ar C 3 5312 4393 4413 645 -193 259 A C

ATOM 2217 N3 Ar C 3 18.624 -12.825 41. 740 1. 00 35. 64 A N

ANISOU 2217 N3 Ar C 3 5172 4168 4202 671 -227 305 A N

ATOM 2218 C2 Ar c 3 17.440 -13.169 42. 244 1. 00 29. 11 A C

ANISOU 2218 C2 Ar c 3 4452 3246 3364 629 -164 265 A C

ATOM 2219 Nl Ar c 3 16.532 -12.399 42. 853 1. 00 24. 83 A N

ANISOU 2219 Nl Ar c 3 3959 2643 2831 569 -70 199 A N

ATOM 2220 C6 Ar c 3 16.790 -11.085 43. 010 1. 00 26. 49 A C

ANISOU 2220 C6 Ar c 3 4113 2886 3067 550 -40 159 A C

ATOM 2221 N6 Ar c 3 15.882 -10.315 43. 618 1. 00 27. 09 A N

ANISOU 2221 N6 Ar c 3 4231 2899 3163 495 53 - 104 A N

ATOM 2222 C2* Ar c 3 20.899 -11.523 39. 340 1. 00 40. 55 A C

ANISOU 2222 C2* Ar c 3 5386 5151 4869 697 -281 378 A C

ATOM 2223 02* Ar c 3 21.697 -12.586 38. 861 1. 00 41. 62 A o

ANISOU 2223 02* Ar c 3 5483 5330 5003 757 -356 - 483 A o

ATOM 2224 C3* Ar c 3 21.342 -10.167 38. 807 1. 00 41. 63 A C

ANISOU 2224 C3* Ar c 3 5395 5399 5023 654 -248 - 338 A c

ATOM 2225 03* Ar c 3 21.668 -10.225 37. 427 1. 00 39. 89 A o

ANISOU 2225 03* Ar c 3 5025 5333 4799 633 -238 - 372 _•A o

ATOM 2226 P Cr c 4 20.661 -9.585 36. 362 1. 00 39. 23 A P

ANISOU 2226 P Cr c 4 4857 5333 4717 .547 -158 - 289 A P

ATOM 2227 OlP Cr c 4 21.355 -9.529 35. 056 1. 00 56. 00 A o

ANISOU 2227 OlP Cr c 4 6837 7621 6821 521 -161 - 334 A o

ATOM 2228 02P Cr c 4 20.096 -8.352 36. 954 1. 0042. 51 A o

ANISOU 2228 02P Cr c 4 5303 5691 5157 501 -114 - 190 A o

ATOM 2229 05* Cr c 4 19.491 -10.671 36. 282 1. 0040. 90 A o

ANISOU 2229 05* Cr c 4 5140 5476 4923 553 -136 - 285 A o

ATOM 2230 C5* Cr c 4 19.786 -11.990 35. 847 1. 00 41. 61 A c

ANISOU 2230 C5* Cr c 4 5227 5587 4994 601 -179 - 376 A c

ATOM 2231 C4* cr c 4 18.667 -12.944 36. 220 1. 00 38. 67 A c

ANISOU 2231 C4* Cr c 4 4966 5106 4622 609 -165 - 361 A c

ATOM 2232 04* Cr c 4 18.554 -13.040 37. 662 1.00 39. 74 A o

ANISOU 2232 04* Cr c 4 5251 5090 4759 636 -181 347 A 0

ATOM 2233 CI* Cr c 4 17.195 -13.251 38. 003 1. 00 34. 45 A c

ANISOU 2233 Cl* Cr c 4 4663 4329 4096 598 -120 288 A c

ATOM 2234 Nl Cr c 4 16.692 -12.081 38. 776 1. 00 34. 26 A N

ANISOU 2234 Nl Cr c 4 4677 4246 4096 553 -58 208 A N

ATOM 2235 C2 Cr c 4 15.538 -12.227 39. 551 1. 00 30. 10 A c

ANISOU 2235 C2 Cr c 4 4259 3599 3579 521 2 166 A c

ATOM 2236 02 Cr c 4 14.971 -13.325 39. 575 1. 00 31. ,49 A o

ANISOU 2236 02 Cr c 4 4502 3723 3741 527 1 189 A o

ATOM 2237 N3 Cr c 4 15.077 -11.163 40. 252 1. 00 27. 50 A N

ANISOU 2237 N3 Cr c 4 3957 3216 3276 481 64 107 A N

ATOM 2238 C4 Cr c 4 15.722 -9.997 40. 195 1. 00 32. 81 A c

ANISOU 2238 C4 Cr c 4 4558 3945 3965 475 57 -83 A c

ATOM 2239 N4 Cr c 4 15.228 -8.977 40. 905 1. 00 28. ,41 A N

ANISOU 2239 N4 Cr c 4 4030 3326 3438 439 115 -30 A N

ATOM 2240 C5 Cr c 4 16.900 -9.827 39. 409 1.00 31.48 A C

ANISOU 2240 C5 Cr c 4 4281 3896 3782 503 -7 117 A c

ATOM 2241 C6 Cr c 4 17.345 -10.885 38. 722 1. 00 35. ,00 A c

ANISOU 2241 C6 Cr c 4 4697 4400 4203 540 -S8 183 A c

ATOM 2242 C2* Cr c 4 16.451 -13.435 36. 685 1. 00 36. ,57 A c

ANISOU 2242 C2* Cr c 4 4828 4692 4376 557 -81 270 A c

ATOM 2243 02* Cr c 4 16.522 -14.783 36. 266 1.00 36. ,31 A o

ANISOU 2243 02* Cr c 4 4812 4661 4322 597 -126 341 A o

ATOM 2244 C3* Cr c 4 17.273 -12.512 35. 798 1. 00 38. .54 A c 66888-CU2610B-PROV Appendix D

SAH_n boswi tch_structure C3).txt

ANISOU 2244 C3* Cr C 4 4935 5085 4625 538 -87 270 A C

ATOM 2245 03* Cr C 4 17.046 -12.755 34 421 1. 00 41, .97 A o

ANISOU 2245 03* Cr C 4 5264 5635 5049 506 .-76 278 A o

ATOM 2246 P Gr C 5 16.138 -11.725 33 602 1. 00 42. .44 A P

ANISOU 2246 P Gr C 5 5242 5750 5132 419 -19 181 A P

ATOM 2247 DIP Gr c 5 16.321 -12.005 32 161 1. 00 50. 20 A o

ANISOU 2247 OlP Gr c 5 6121 6869 6083 388 -29 210 A o

ATOM 2248 02P Gr c 5 16.401 -10.369 34 133 1. 00 44. ,42 A o

ANISOU 2248 02P Gr c 5 5480 5992 5407 392 -2 122 A o

ATOM 2249 05* Gr c 5 14.653 -12.137 34 030 1. 00 41. .70 A o

ANISOU 2249 05* Gr c 5 5228 5537 5077 402 24 133 A o

ATOM 2250 C5* Gr c 5 14.200 -13.467 33 815 1. 00 41. .38 A c

ANISOU 2250 C5* Gr c 5 5232 5467 5023 427 11 178 A c

ATOM 2251 C4* Gr c S 12.933 -13.742 34 602 1. 00 44.45 A c

ANISOU 2251 C4* Gr c 5 5716 5720 5451 410 59 136 A c

ATOM 2252 04* Gr c 5 13.197 -13.611 36 022 1. 00 45. ,23 A o

ANISOU 2252 04* Gr c 5 5930 5709 5546 437 65 140 A o

ATOM 2253 Cl* Gr c 5 12.036 -13.126 36 671 1. 00 40. ,54 A c

ANISOU 2253 CI* Gr c 5 5381 5019 5002 391 139 -79 A c

ATOM 2254 N9 Gr c 5 12.350 -11.860 37 328 1.00 41. ,21 A N

ANISOU 2254 N9 Gr c 5 5463 5089 5107 378 162 -40 A N

ATOM 2255 C8 Gr c 5 13.458 -11.071 37 139 1. 00 39. ,32 A c

ANISOU 2255 C8 Gr c 5 5162 4929 4850 393 123 -43 A c

ATOM 2256 N7 Gr c 5 13.456 -9.991 37 872 1. 00 38. 92 A N

ANISOU 2256 N7 Gr c 5 5128 4834 4827 375 154 -2 A N

ATOM 2257 C5 Gr c 5 12.269 -10.070 38 591 1. 00 36. 87 A C

ANISOU 2257 C5 Gr c 5 4942 4461 4605 346 224 24 A C

ATOM 2258 C4 Gr c 5 11.577 -11.215 38 265 1. 00 37. ,30 A C

ANISOU 2258 C4 Gr c 5 5024 4493 4654 345 232 1 A c

ATOM 2259 N3 Gr c 5 10.388 -11.650 38 745 1. 00 35. 39 A N

ANISOU 2259 N3 Gr c 5 4847 4155 4444 314 297 11 A N

ATOM 2260 C2 Gr c 5 9.882 -10.814 39 641 1. 00 28. ,55 A C

ANISOU 2260 C2 Gr c 5 4019 3211 3620 282 365 40 A c

ATOM 2261 N2 Gr c 5 8.705 -11.096 40 216 1. 00 29.20 A N

ANISOU 2261 N2 Gr c 5 4160 3195 3739 242 447 43 A N

ATOM 2262 Nl. Gr c 5 10.495 -9.646 40 033 1. 00 28. 92 A N

ANISOU 2262 Nl Gr c 5 4044 3269 3674 285 361 62 A N

ATOM 2263 C6 Gr c 5 11.717 -9.186 39 550 1. 00 31. 58 A C

ANISOU 2263 C6 Gr c 5 4318 3702 3978 316 288 59 A C

ATOM 2264 06 Gr c 5 12.186 -8.117 39 969 1. 00 30. ,00 A o

ANISOU 2264 06 Gr c 5 4105 3502 3790 313 288 82 A o

ATOM 2265 C2* Gr c 5 10.951 -12.989 35 606 1. 00 41.73 A C

ANISOU 2265 C2* Gr c 5 5437 5215 5203 339 172 -34 A C

ATOM 2266 02* Gr c 5 . 10.179 -14.172 35 537 1.00 40.24 A o

ANISOU 2266 02* Gr c 5 5301 4973 5015 340 180 -57 A o

ATOM 2267 C3* Gr c 5 11.793 -12.767 34 356 1. 00 46. .33 A C

ANISOU 2267 C3* Gr c 5 5903 5945 5754 341 119 -48 A C

ATOM 2268 03* Gr c 5 11.079 -13.104 33 174 1. 00 47. .38 A o

ANISOU 2268 03* Gr c 5 5965 6135 5901 306 117 -32 A o

ATOM 2269 P Ar c 6 10.525 -11.919 32 255 1. 00 43. ,96 A P

ANISOU 2269 P Ar c 6 5421 5765 5517 235 128 47 A P

ATOM 2270 OlP Ar c 6 10.089 -12.490 30 961 1. 00 48. ,16 A o

ANISOU 2270 OlP Ar c 6 5894 6367 6037 206 102 45 A o

ATOM 2271 02P Ar c 6 11.536 -10.838 32 283 1. 00 41. .53 A o

ANISOU 2271 02P Ar c 6 5068 5523 5188 230 Ill 62 A o

ATOM 2272 05* Ar c 6 9.234 -11.425 33 062 1. 00 39, .53 A o

ANISOU 2272 05* Ar c 6 4893 5076 5049 206 190 102 A o

ATOM 2273 C5* ΑΓ c 6 8.171 -12.338 33 310 1.00 44. .03 A c

ANISOU 2273 C5* Ar c 6 5516 5561 5654 204 223 90 A c

ATOM 2274 C4* Ar c 6 7.164 -11.777 34 299 1.00 41, .53 A c

ANISOU 2274 C4* Ar c 6 5232 5123 5423 177 298 123 A c

ATOM 2275 04* Ar c 6 7.750 -11.681 35 623 1.00 37, .90 A o

ANISOU 2275 04* Ar c 6 4875 4597 4930 208 326 97 A o 66888-CU2610B-P OV Appendix D

SAH_r boswitch_structure (3) .txt

ATOM 2276 CI* ΑΓ C 6 7.195 -10. 565 36. 298 1. 00 35. 01 A C

ANISOU 2276 CI* ΑΓ C 6 4497 4165 4639 177 385 136 A C

ATOM 2277 N9 ΑΓ C 6 8.257 -9. 608 36. 593 1. 00 36. 97 A N

ANISOU 2277 N9 ΑΓ C 6 4737 4454 4857 194 358 147 A N

ATOM 2278 C8 ΑΓ C 6 9.497 -9. 546 36. 022 1. 00 37. 67 A C

ANISOU 2278 C8 ΑΓ C 6 4791 4648 4875 222 288 135 A C

ATOM 2279 N7 ΑΓ C 6 10.244 -8. 571 36. 485 1. 0041. 04 A N

ANISOU 2279 N7 Ar C 6 5214 5085 5295 228 279 150 A N

ATOM 2280 C5 ΑΓ C 6 9.436 -7. 948 37.422 1. 00 39. 21 A C

ANISOU 2280 C5 ΑΓ C 6 5020 4747 5131 206 347 173 A C

ATOM 2281 C4 Ar C 6 8.206 -8. 574 37. 501 1. 00 36. 64 A C

ANISOU 2281 C4 ΑΓ C 6 4715 4351 4856 183 401 167 A C

ATOM . 2282 N3 ΑΓ C 6 7.181 -8. 240 38. 300 1. 00 31. 96 A N

ANISOU 2282 N3 Ar C 6 4152 3653 4339 154 483 173 A N

ATOM 2283 C2 Ar C 6 7.491 -7. 184 39. 050 1. 00 30. 86 A C

ANISOU 2283 C2 Ar c 6 4025 3481 4218 152 504 186 A C

ATOM 2284 Nl Ar c 6 8.629 -6. 481 39. 085 1. 00 32. 37 A N

ANISOU 2284 Nl Ar c 6 4206 3727 4365 174 452 199 A N

ATOM 2285 C6 Ar c 6 9.642 -6. 840 38. 270 1.00 36. 92 A C

ANISOU 2285 C6 Ar c 6 4748 4410 4869 201 372 193 A C

ATOM 2286 N6 Ar c 6 10.780 -6. 138 38. 303 1. 00 36. 33 A N

ANISOU 2286 N6 Ar c 6 4655 4391 4755 218 324 201 A N

ATOM 2287 C2* Ar c 6 6.124 -9. 988 35. 378 1. 00 38. 17 A C

ANISOU 2287 C2* Ar c 6 4780 4581 5142 128 390 185 A C

ATOM 2288 02* Ar c 6 4.876 -10.599 35.640 1. 00 42. 46 A 0

ANISOU 2288 02* Ar c 6 5346 5038 5751 104 449 ^•174 A 0

ATOM 2289 C3* Ar c 6 6.683 -10. 364 34. 012 1. 0042. 93 A C

ANISOU 2289 C3* Ar c 6 5316 5307 5688 132 308 189 A C

ATOM 2290 03* Ar c 6 5.675 -10. 375 33. ,015 1. 00 39. 92 A 0

ANISOU 2290 03* Ar c 6 4853 4937 5376 90 293 223 A 0

ATOM 2291 P Gr c 7 5.537 -9. 145 32. ,002 1. 00 38. 92 A P

ANISOU 2291 P Gr c 7 4611 4873 5304 42 241 292 A P

ATOM 2292 OlP Gr c 7 4.555 -9. 528 30.965 1. 00 51. 08 A 0

ANISOU 2292 OlP Gr c 7 6093 6418 6895 5 209 314 A 0

ATOM 2293 02 P Gr c 7 6.891 -8. 713 31. ,604 1. ,00 47. ,37 A 0

ANISOU 2293 02P Gr c 7 5665 6053 6280 50 191 294 A 0

ATOM 2294 05* Gr c 7 4.909 -7. 995 32, ,917 1. ,00 44. ,20 A o

ANISOU 2294 05* Gr c 7 5266 5442 6085 26 292 321 A 0

ATOM 2295 C5* Gr c 7 3.643 -8.199 33. ,528 1. .00 41. ,41 A C

ANISOU 2295 C5* Gr c 7 4923 4975 5838 14 362 308 A C

ATOM 2296 C4* Gr c 7 3.311 -7. 067 34. .482 1. .00 38. .93 A c

ANISOU 2296 C4* Gr c 7 4599 4579 5615 5 416 318 A c

ATOM 2297 04* Gr c 7 4.256 -7. 047 35. .578 1. .00 36. .41 A 0

ANISOU 2297 04* Gr c 7 4377 4247 5210 40 454 286 A 0

ATOM 2298 CI* Gr c 7 4.371 -5. 721 36. .063 1. .00 35. .28 A C

ANISOU 2298 CI* Gr c 7 4204 4075 5126 31 464 312 A c

ATOM 2299 N9 Gr c 7 5.782 -5. 352 36. .090 1. .00 35, .99 A N

ANISOU 2299 N9 Gr c 7 4322 4242 5112 57 414 321 A N

ATOM 2300 C8 Gr c 7 6.770 -5. 773 35, .233 1. .00 39 .11 A c

ANISOU 2300 C8 Gr c 7 4706 4752 5405 70 341 325 A c

ATOM 2301 N7 Gr c 7 7.943 -5. 272 35 .508 1 .00 36 .08 A N

ANISOU 2301 N7 Gr c 7 4341 4414 4953 89 314 326 A N

ATOM 2302 C5 Gr c 7 7.719 -4. 468 36 .620 1 .00 41 .03 A C

ANISOU 2302 C5 Gr c 7 5003 4951 5637 91 366 328 A C

ATOM 2303 C4 Gr c 7 6.393 -4, ,508 36 .989 1 .0035 .88 A c

ANISOU 2303 C4 Gr c 7 4344 4199 5088 70 432 321 A C

ATOM 2304 N3 Gr c 7 5.783 -3. ,864 38 .015 1 .00 30 .03 A N

ANISOU 2304 N3 Gr c 7 3626 3356 4428 62 505 309 A N

ATOM 2305 C2 Gr c 7 6.636 -3. .120 38 .708 1 .00 29 .13 A C

ANISOU 2305 C2 Gr c 7 3552 3239 4277 78 501 311 A C

ATOM 2306 N2 Gr c 7 6.202 -2. .413 39 .760 1 .00 26.30 A N

ANISOU 2306 N2 Gr c 7 3223 2785 3984 71 570 295^' A N

ATOM 2307 Nl Gr c 7 7.974 -3.014 38 .419 1.00 33 .84 A N -

668e8-CU26108-P OV Appendix 0

SAH_ .ri boswi tch_structure C35.txt

ANISOU 2307 Nl Gr C 7 4158 3925 4773 101 430 324 A N

ATOM 2308 C6 Gr C 7 8.615 -3. ,667 37. 371 1. 00 38.18 A C

ANISOU 2308 C6 Gr C 7-v 4676 4584 5246 108 362 329 A C

ATOM 2309 06 Gr C 7 9.830 -3. 501 37. 204 1. 00 40, ,17 A o

ANISOU 2309 06 Gr c 7 4931 4914 5419 126 309 330 A o

ATOM 2310 C2* Gr C 7 3.519 -4. 830 35. 161 1. 00 36.22 A c

ANISOU 2310 C2* Gr c 7 4197 4191 5376 -9 418 364 A c

ATOM 2311 02* Gr c 7 2.258 -4. 605 35. 759 1. 00 30. .79 A o

ANISOU 2311 02* Gr c 7 3482 3390 4826 -27 492 342 A o

ATOM 2312 C3* Gr c 7 3.414^' -5. 671 33. 893 1. 00 40. 27 A c

ANISOU 2312 C3* Gr c 7 4674 4779 5848 -21 352 379 A c

ATOM 2313 03* Gr c 7 2.237 -5. 369 33. 158 1. 00 41. 93 A o

ANISOU 2313 03* Gr c 7 4790 4953 6190 -60 322 411 A o

ATOM 2314 P Gr c 8 2.261 -4. 258 32. 006 1. 00 33. .79 A P

ANISOU 2314 P Gr c 8 3661 3971 5207 -102 210 487 A P

ATOM 2315 OlP Gr c 8 2.698 -2. 984 32. 618 1. 00 40. ,76 A o

ANISOU 2315 OlP Gr c 8 4534 4830 6124 -99 210 508 A o

ATOM 2316 02P Gr c 8 0.967 -4. 327 31. 292 1. 00 43. 78 A o

ANISOU 2316 02 P Gr c 8 4848 5183 6602 -135 174 506 A o

ATOM 2317 05* Gr c 8 3.403 -4. 767 31. 007 1. 00 38. 32 A o

ANISOU 2317 05* Gr c 8 4256 4687 5618 -107 140 504 A o

ATOM 2318 C5* Gr c 8 3.321 -6. 059 30. 416 1. 00 39. 63 A c

ANISOU 2318 C5* Gr c 8 4446 4897 5715 -101 134 475 A c

ATOM 2319 C4* Gr c 8 3.339 -5. 978 28. 899 1. 00 42. ,74 A c

ANISOU 2319 C4* Gr c 8 4785 5377 6078 -152 32 525 A c

ATOM 2320 04* Gr c 8 2.051 -5. 521 28. 417 1. 00 50. 35 A o

ANISOU 2320 04* Gr c 8 5678 6265 7189 -192 -12 568 A o

ATOM 2321 Cl* Gr c 8 2.236 -4. 787 27. 220 1. 00 42. 66 A c

ANISOU 2321 Cl* Gr c 8 4656 5355 6197 -254 -122 639 A c

ATOM 2322 N9 Gr c 8 1.734 -3. 431 27. 408 1. 00 43. 40 A N

ANISOU 2322 N9 Gr c 8 4694 5371 6427 -278 -163 690 A N

ATOM 2323 C8 Gr c 8 1.415 -2. 812 28. 592 1. 00 43. ,42 A c

ANISOU 2323 C8 Gr c 8 4686 5274 6536 -244 -97 668 A c

ATOM 2324 N7 Gr c 8 0.992 -1. 588 28. 439 1. 00 41, .52 A N

ANISOU 2324 N7 Gr c 8 4385 4977 6415 -275 -164 720 A N

ATOM 2325 C5 Gr c 8 1.035 -1. 382 ^'27. 066 1. 00 38. ,48 A c

ANISOU 2325 C5 Gr c 8 3975 4653 5992 -339 -288 788 A c

ATOM 2326 C4 Gr c 8 1.491 -2. ,507 26. 418 1. 00 44, .08 A c

ANISOU 2326 C4 Gr c 8 4728 5463 6559 -344 -282 769 A c

ATOM 2327 N3 Gr c 8 1.674 -2. 703 25. 091 1. 00 50. ,56 A N

ANISOU 2327 N3 Gr c 8 5550 6367 7294 -405 -375 813 A N

ATOM 2328 C2 Gr c 8 1.351 -1.628 24. 387 1.00 50.66 A C

ANISOU 2328 C2 Gr c 8 5522 6354 7374 -470 -492 893 A C

ATOM 2329 N2 Gr c 8 1.473 -1. ,651 23. 052 1.00 53, .83 A N

ANISOU 2329 N2 Gr c 8 5932 6828 7694 -548 -596 948 A N

ATOM 2330 Nl Gr c 8 0.886 -0. ,457 24. 940 1.00 45, .29 A. N

ANISOU 2330 Nl Gr c 8 4795 5570 6845 -467 -519 922 A N

ATOM 2331 C6 Gr c 8 0.693 -0. ,241 26. 303 1. 00 42, .11 A c

ANISOU 2331 C6 Gr c 8 4382 5083 6536 -399 -417 868 A C

ATOM 2332 06 Gr c 8 0.269 0. ,852 26. 704 1.00 50, .44 A o

ANISOU 2332 06 Gr c 8 5389 6046 7729 -400 -449 890 A o

ATOM 2333 C2* Gr c 8 3.727 -4, ,820 26. 902 1. 00 43, .90 A C

ANISOU 2333 C2* Gr c 8 4853 5647 6181 -258 -133 635 A C

ATOM 2334 02* Gr c 8 4.019 -5. ,916 26. 058 1. 00 47, .28 A o

ANISOU 2334 02* Gr c 8 5303 6163 6497 -265 -150 607 A o

ATOM 2335 C3* Gr c 8 4.322 -4, .987 28. 293 1. 00 44, .67 A C

ANISOU 2335 C3* Gr c 8 5005 5715 6254 -189 -36 576 A C

ATOM 2336 03* Gr c 8 5.628 -5 .534 28. 220 1. 00 48 .51 A o

ANISOU 2336 03* Gr c 8 5536 6310 6586 -167 -24 536 A o

ATOM 2337 P Ar c 9 6.891 -4, .552 28. 193 1. 00 39 .81 A P

ANISOU 2337 P Ar c 9 4427 5290 5410 -185 -50 561 A P

ATOM 2338 OlP Ar c 9 8.106 -5 .390 28. 289 1. ,00 39 .95 A o

ANISOU 2338 OlP Ar c 9 4486 5400 5292 -145 -23 492 A o 66888-CU2610B-P OV Appendix 0

SAH_riboswitch_structure (3).txt

ATOM 2339 02 P ΑΓ C 9 6.652 -3. 478 29. 182 1. ,00 49. .75 A 0

ANISOU 2339 02 P ΑΓ C 9 5680 6455 6767 -173 -27 586 A 0

ATOM 2340 05* Ar C 9 6.831 -3. 900 26. 732 1. 00 44. ,29 A 0

ANISOU 2340 05* Ar C 9 4939 5933 5956 -277 -148 635 A 0

ATOM 2341 C5* ΑΓ C 9 7.118 -4. 699 25. 592 1. 00 47. 00 A c

ANISOU 2341 C5* ΑΓ C 9 5282 6382 6193 -311 -180 619 A c

ATOM 2342 C4* Ar C 9 7.068 -3. 887 24. 309 1. 00 49. 89 A c

ANISOU 2342 C4* Ar c 9 5613 6809 6535 -414 -276 700 A c

ATOM 2343 04* Ar c 9 5.714 -3. 442 24.044 1. 00 60. 55 A 0

ANISOU 2343 04* Ar c 9 6932 8051 8023 -445 -336 763 A o

ATOM 2344 Cl* Ar c 9 5.755 -2. 180 23. 403 1. 00 57. 21 A c

ANISOU 2344 Cl* Ar c 9 6484 7639 7616 -529 -428 851 A c

ATOM 2345 N9 Ar c 9 5.126· -1. 198 24. 278 1. 00 51. 59 A N

ANISOU 2345 N9 Ar c 9 5743 6798 7061 -504 -433 884 A N

ATOM 2346 C8 Ar c 9 5.042 -1. 251 25. 641 1. 00 48. 63 A c

ANISOU 2346 C8 Ar c 9 5376 6344 6758 -420 -342 832 A c

ATOM 2347 N7 Ar c 9 4.418 -0. 228 26. 172 1.00 47. 39 A N

ANISOU 2347 N7 Ar c 9 5183 6077 6744 -418 -364 867 A N

ATOM 2348 C5 Ar c 9 4.070 0. 550 25. 081 1. 00 48. 19 A c

ANISOU 2348 C5 Ar c 9 5253 6180 6876 -503 -490 952 A c

ATOM 2349 C4 Ar c 9 4.498 -0. 032 23. 905 1.00 SO. 97 A c

ANISOU 2349 C4 Ar c 9 5629 6649 7090 -562 -534 967 A c

ATOM 2350 N3 Ar c 9 4.331 0. 448 22. 662 1. 00 50. 45 A N

ANISOU 2350 N3 Ar c 9 5557 6613 6997 -660 -655 1045 A N

ATOM 2351 C2 Ar c 9 3.673 1. 607 22. 686 1. 00 49. 08 A c

ANISOU 2351 C2 Ar c 9 5348 6335 6964 -689 -745 1112 A c

ATOM 2352 Nl Ar c 9 3.201 2. 285 23. 738 1. 00 46. 80 A N

ANISOU 2352 Nl Ar c 9 5023 5927 6831 -633 -719 1102 A N

ATOM 2353 C6 Ar c 9 3.385 1. 775 24. 974 1. 00 48. 51 A c

ANISOU 2353 C6 Ar c 9 5248 6123 7060 -540 -584 1020 A c

ATOM 2354 N6 Ar c 9 2.919 2. 442 26.035 1. 00 47. 81 A N

ANISOU 2354 N6 Ar c 9 5129 5919 7117 -489 -549 1002 A N

ATOM 2355 C2* Ar c 9 7.224 -1. 877 23. 133 1. 00 57. 08 A C

ANISOU 2355 C2* Ar c 9 6484 7759 7445 -565 -417 845 A C

ATOM 2356 02* Ar c 9 7.612 -2. 410 21. 883 1. 00 61. 89 A 0

ANISOU 2356 02* Ar c 9 7105 8488 7920 -635 -451 841 A 0

ATOM 2357 C3* Ar c 9 7.877 -2. 599 24. 305 1. 00 54. 16 A c

ANISOU 2357 C3* Ar c 9 6138 7391 7047 -462 -308 751 A c

ATOM 2358 03* Ar c 9 9.248 -2. 875 24. 061 1. 00 57. .77 A 0

ANISOU 2358 03* Ar c 9 6608 7985 7358 -470 -279 704 A 0

ATOM 2359 P Gr c 10 10.300 -1. 675 23. 944 1. ,00 50. .62 A P

ANISOU 2359 P Gr c 10 5687 7152 6394 -530 -305 746 A P

ATOM 2360 01P Gr c 10 11.309 -1. 856 25. 010 1. .00 46. .71 A 0

ANISOU 2360 OlP Gr c 10 5205 6673 5869 -452 -232 674 A 0

ATOM 2361 02 P Gr c 10 10.729 -1. 585 22. 531 1. .00 71. .08 A 0

ANISOU 2361 02 P Gr c 10 8270 9870 8866 -641 -356 774 A 0

ATOM 2362 05* Gr c 10 9.423 -0. 381 24.284 1.00 46.57 A 0

ANISOU 2362 05* Gr c 10 5158 6514 6024 -555 -364 840 A 0

ATOM 2363 C5" Gr c 10 9.839 0. 899 23. .828 1. .00 44, .09 A c

ANISOU 2363 C5* Gr c 10 4830 6231 5692 -643 -435 919 A c

ATOM 2364 C4* Gr c 10 9.504 1. 093 22. ,361 1. .00 51 .50 A c

ANISOU 2364 C4* Gr c 10 5767 7222 6577 -762 -530 989 A c

ATOM 236S 04* Gr c 10 8.065 1. 063 22. .177 1, .00 56 .87 A 0

ANISOU 2365 04* Gr c 10 6437 7781 7390 -758 -590 1030 A 0

ATOM 2366 Cl* Gr c 10 7.633 2. 217 21.484 1. .00 S5.80 A c

ANISOU 2366 Cl* Gr c 10 6295 7604 7301 -856 -715 1137 A c

ATOM 2367 N9 Gr c 10 6.945 3. 098 22.426 1, .00 48 .46 A N

ANISOU 2367 N9 Gr c 10 5335 6526 6550 -805 -736 1165 A N

ATOM 2368 C8 Gr c 10 6.808 2. 920 23. .783 1 .00 42 .55 A c

ANISOU 2368 C8 Gr c 10 4574 5701 5893 -693 -639 1101 A c

ATOM 2369 N7 Gr c 10 6.136 3. 873 24. .367 1 .00 4 .08 A N

ANISOU 2369 N7 Gr c 10 4738 5767 6245 -675 -679 1136 A N

ATOM 2370 C5 Gr c 10 5.803 4. .740 23. ,334 1.00 48 .18 A C 66888-CU2610B-PROV Appendix D

SAH_n^'boswitch_structure (3) . txt

ANISOU 2370 C5 Gr C 10 5249 6271 6787 -777 -822 1233 A C

ATOM 2371 C4 Gr c 10 6.294 4. .276 22. ,134 1, .0051 .37 A C

ANISOU 2371 C4 Gr c 10 5686 6800 7031 -863 -858 1256 A c

ATOM 2372 N3 Gr c 10 6.178 4. .837 20. ,906 1 .00 61, .79 A N

ANISOU 2372 N3 Gr c 10 7026 8145 8308 -985 -991 1346 A N

ATOM 2373 C2 Gr c 10 5.494 5. .974 20. 942 1. .00 55. .30 A c

ANISOU 2373 C2 Gr c 10 6182 7199 7631 -1012 -1105 1421 A c

ATOM 2374 N2 Gr c 10 5.287 6. 661 19. 810 1. ,00 63. ,54 A N

ANISOU 2374 N2 Gr c 10 7253 8238 8653 -1135 -1260 1521 A N

ATOM 2375 Nl Gr c 10 4.967 6. 517 22. 089 1. .00 48. .12 A N

ANISOU 2375 Nl Gr c 10 5226 6157 6898 -924 -1081 1398 A N

ATOM 2376 C6 Gr c 10 5.076 5. 954 23. 359 1. ,00 48. ,35 A c

ANISOU 2376 C6 Gr c 10 5238 6167 6965 -805 -933 1303 A C

ATOM 2377 06 Gr c 10 4.563 6. 524 24.332 1. ,00 44.50 A 0

ANISOU 2377 06 Gr c 10 4714 5559 6634 -741 -914 1284 A 0

ATOM 2378 C2* Gr c 10 8.869 2. 835 20. 836 1. ,00 59. ,43 A c

ANISOU 2378 C2* Gr c 10 6776 8197 7607 -956 -737 1170 A c

ATOM 2379 02* Gr c 10 9.061 2. 307 19. 539 1. .0063. 12 A 0

ANISOU 2379 02* Gr c 10 7271 8775 7936 -1051 -769 1178 A 0

ATOM 2380 C3* Gr c 10 9.981 2. 422 21. 794 1. ,00 58. ,50 A c

ANISOU 2380 C3* Gr c 10 6655 8146 7428 -873 -613 1079 A c

ATOM 2381 03* Gr c 10 11.205 2. 224 21. 103 1. 0064. 97 A 0

ANISOU 2381 03* Gr c 10 7484 9129 8072 -942 -585 1051 A 0

ATOM 2382 P Cr c 11 12.309 3. 378 21.110 1.0069.65 A P

ANISOU 2382 P Cr c 11 8074 9790 8601 -1016 -601 1092 A P

ATOM 2383 OlP Cr c 11 13.400 2. 966 20. 198 1. 0091. 51 A 0

ANISOU 2383 01P Cr c 11 10846 12734 11188 -1100 -565 1049 A 0

ATOM 2384 02P Cr c 11 12.608 3. 722 22. 518 1. 00 57. 80 A 0

ANISOU 2384 02 P Cr c 11 6558 8216 7187 -910 -547 1060 A 0

ATOM 2385 05* Cr c 11 11.526 4. 612 20. 462 1. 00 59. 17 A 0

ANISOU 2385 05* Cr c 11 6762 8382 7338 -1123 -743 1226 A 0

ATOM 2386 C5* Cr c 11 12.038 5. 922 20. 633 1. 00 60. 58 A c

ANISOU 2386 C5* Cr c 11 6941 8550 7525 -1183 -794 1295 A c

ATOM 2387 C4* Cr c 11 11.165 6. 942 19. 931 1. 00 61. 40 A c

ANISOU 2387 C4* Cr c 11 7066 8563 7698 -1283 -948 1420 A c

ATOM 2388 04* cr c 11 9.772 6. 538 19. 989 1.00 55. 76 A 0

ANISOU 2388 04* cr c 11 6340 7719 7125 -1223 -991 1426 A 0

ATOM 2389 CI* cr c 11 8.986 7. 639 20. 402 1. 00 53.26 A c

ANISOU 2389 CI* cr c 11 6008 7250 6980 -1215 -1091 1498 A c

ATOM 2390 Nl Cr c 11 8.668 7. 449 21.845 1. 00 49. 85 A N

ANISOU 2390 Nl Cr c 11 5534 6720 6688 -1063 -997 1425 A N

ATOM 2391 C2 Cr c 11 7.890 8. 391 22. 527 1. 00 49. 96 A c

ANISOU 2391 C2 Cr c 11 5517 6576 6889 -1023 -1059 1460 A c

ATOM 2392 02 Cr c 11 7.465 9. 384 21. 923 1.00 52. 82 A 0

ANISOU 2392 02 Cr c 11 5884 6873 7311 -1107 -1203 1555 A 0

ATOM 2393 N3 Cr c 11 7.623 8. 187 23. 841 1. 00 46. 30 A N

ANISOU 2393 N3 Cr c 11 5024 6032 6537 -896 -960 1386 A N

ATOM 2394 C4 Cr c 11 8.091 7. 107 24. 466 1. ,00 46. 42 A c

ANISOU 2394 C4 cr c 11 5048 6110 6481 -814 -820 1290 A c

ATOM 2395 N4 Cr c 11 7.796 6. 955 25. 761 1. ,0048.86 A N

ANISOU 2395 N4 Cr c 11 5342 6331 6892 -703 -730 1223 A N

ATOM 2396 C5 cr c 11 8.885 6. 137 23. 789 1.00 47. 42 A c

ANISOU 2396 C5 Cr c 11 5201 6388 6427 -846 -769 1254 A c

ATOM 2397 C6 Cr c 11 9.144 6. 347 22. 495 1. ,00 52. 76 A c

ANISOU 2397 C6 Cr c 11 5899 7151 6998 -969 -854 1319 A c

ATOM 2398 C2* Cr c 11 9.843 8.869 20. 131 1. 0057. 10 A c

ANISOU 2398 C2* Cr c 11 6519 7779 7397 -1322 -1158 1575 A c

ATOM 2399 02* Cr c 11 9.810 9. 197 18. 757 1. 00 61. 48 A 0

ANISOU 2399 02* Cr c 11 7123 8383 7852 -1479 -1276 1663 A 0

ATOM 2400 C3* Cr c 11 11.193 8. 319 20. 574 1.00 60. 98 A c

ANISOU 2400 C3* cr c 11 7005 8415 7750 -1287 -1013 1487 A c

ATOM 2401 03* Cr c 11 12.295 9.067 20. 087 1.00 63.02 A 0

ANISOU 2401 03* Cr c 11 7287 8780 7877 -1405 -1035 1532 A 0 U 2011/041098

66888-CU2610B-PROV Appendix 0

SAH_riboswi tch_structure (3) . txt

ATOM 2402 P Gr C 12 13.406 9.553 21. 130 1. ,00 64. ,98 A P

ANISOU 2402 P Gr C 12 7511 9060 8117 -1353 -956 1491 A P

ATOM 2403 01P Gr C 12 14.697 9. 672 20. 415 1. 00 71. 39 A 0

ANISOU 2403 OlP Gr C 12 8338 10042 8744 -1472 -926 1488 A 0

ATOM 2404 02P Gr C 12 13.305 8. 702 22. 336 1. 00 61. 45 A 0

ANISOU 2404 02P Gr C 12 7033 8569 7746 -1185 -839 1384 A 0

ATOM 2405 05* Gr C 12 12.876 11. Oil 21. 510 1. 00 68. 66 A 0

ANISOU 2405 05* Gr C 12 7982 9380 8728 -1373 -1078 1591 A o

ATOM 2406 C5* Gr C 12 12.492 11. 899 20.469 1. 00 69.47 A c

ANISOU 2406 C5* Gr C 12 8123 9453 8820 -1516 -1232 1711 A c

ATOM 2407 C4* Gr C 12 11.585 12. 991 21. 000 1. 00 58. 68 A c

ANISOU 2407 C4* Gr c 12 6744 7900 7651 -1483 -1350 1779 A c

ATOM 2408 04* Gr C 12 10.286 12. 445 21. 344 1. 00 53. 29 A 0

ANISOU 2408 04* Gr C 12 6029 7092 7127 -1378 -1355 1745 A 0

ATOM 2409 CI* Gr C 12 9.764 13. 160 22. 450 1. 00 58. 06 A c

ANISOU 2409 ci* Gr c 12 6594 7545 7921 -1281 -1370 1738 A c

ATOM 2410 N9 Gr c 12 9.593 12. 248 23. 576 1.00 49. 30 A N

ANISOU 2410 N9 Gr c 12 5447 6415 6869 -1129 -1218 1622 A N

ATOM 2411 C8 Gr c 12 10.012 10.942 23. 665 1. 00 47.42 A c

ANISOU 2411 C8 Gr C 12 5212 6284 6521 -1078 -1084 1534 A c

ATOM 2412 N7 Gr C 12 9.717 10. 380 24. 804 1. 00 48. 58 A N

ANISOU 2412 N7 Gr c 12 5336 6372 6752 -946 -976 1446 A N

ATOM 2413 C5 Gr C 12 9.063 11. 376 25. 518 1. 00 47. 00 A c

ANISOU 2413 C5 Gr C 12 5110 6021 6728 -907 -1030 1471 A c

ATOM 2414 C4 Gr C 12 8.980 12. 531 24. 775 1.00 46. 34 A c

ANISOU 2414 C4 Gr C 12 5033 5903 6669 -1013 -1183 1577 A c

ATOM 2415 N3 Gr C 12 8.419 13. 716 25. 119 1. 00 42. 31 A N

ANISOU 2415 N3 Gr C 12 4501 5253 6320 -1012 -1284 1626 A N

ATOM 2416 C2 Gr C 12 7.904 13. 683 26. 340 1. 00 42. 95 A C

ANISOU 2416 C2 Gr C 12 4546 5230 6545 -891 -1204 1551 A C

ATOM 2417 N2 Gr c. 12 7.309 14.777 26.838 1.00 43.43 A N

ANISOU 2417 N2 Gr C 12 4574 5145 6783 -869 -1284 1573 A N

ATOM 2418 Nl Gr C 12 7.937 12. 579 27. 159 1. 00 43. 09 A N

ANISOU 2418 Nl Gr C 12 4559 5274 6538 -788 -1044 1446 A N

ATOM 2419 C6 Gr C 12 8.509 11. 354 26. 821 1. 00 45. 16 A C

ANISOU 2419 C6 Gr C 12 4849 5672 6638 -787 -952 1402 A C

ATOM 2420 06 Gr c 12 8.488 10. 416 27. 630 1. 00 48. 56 A 0

ANISOU 2420 06 Gr C 12 5283 6107 7063 -693 -822 1310 A 0

ATOM 2421 C2* Gr C 12 10.751 14. 285 22. 748 1. 00 57. ,67 A C

ANISOU 2421 C2* Gr C 12 6562 7521 7831 -1333 -1398 1784 A C

ATOM 2422 02* Gr C 12 10.422 15. ,434 21. 992 1. ,00 61. 29 A 0

ANISOU 2422 02* Gr C 12 7049 7909 8329 -1452 -1580 1903 A 0

ATOM 2423 C3* Gr c 12 12.051 13. .635 22. ,293 1.00 60. ,94 A C

ANISOU 2423 C3* Gr c 12 7001 8133 8021 -1393 -1298 1749 A c

ATOM 2424 03* Gr c 12 13.072 14. .586 22. ,038 1. ,00 62. 66 A 0

ANISOU 2424 03* Gr c 12 7246 8418 8144 -1502 -1341 1809 A 0

ATOM 2425 P Cr c 13 14.292 14, .714 23. .065 1. ,00 61.49 A P

ANISOU 2425 P Cr c 13 7077 8335 7952 -1440 -1225 1743 A P

ATOM 2426 OlP Cr c 13 15.378 15. .464 22. ,395 1. .00 71.57 A 0

ANISOU 2426 OlP Cr c 13 8383 9721 9088 -1590 -1267 1806 A 0

ATOM 2427 02P Cr c 13 14.558 13. .372 23. .628 1. .00 65. .09 A 0

ANISOU 2427 02 P Cr c 13 7506 8858 8368 -1322 -1068 1618 A 0

ATOM 2428 05* Cr c 13 13.671 15. .620 24. .226 1. .00 55. .89 A 0

ANISOU 2428 05* cr c 13 6345 7445 7444 -1341 -1270 1756 A 0

ATOM 2429 C5* cr c 13 13.077 16, .869 23. .900 1, .00 60, .44 A c

ANISOU 2429 C5* Cr c 13 6937 7903 8124 -1413 -1436 1863 A C

ATOM 2430 C4* Cr c 13 12.340 17 .440 25.096 1, .00 52, .36 A c

ANISOU 2430 C4* Cr c 13 5878 6707 7311 -1289 -1448 1837 A C

ATOM 2431 04* Cr c 13 11.147 16, .661 25, .367 1, .00 54, .83 A o

ANISOU 2431 04* Cr c 13 6156 6931 7746 -1188 -1413 1779 A 0

ATOM 2432 CI* Cr c 13 10.948 16, .582 26. .767 1, .00 52, .42 A C

ANISOU 2432 CI* Cr c 13 5819 6542 7556 -1047 -1312 1692 A C

ATOM 2433 C2* Cr c 13 11.980 17, .506 27.407 1, .00 52 .31 A c 66888-CU2610B-PROV Appendix 0

SAH_ribosw tch_structure (3) . txt

ANISOU 2433 C2* Cr c 13 5821 6543 7511 -1057 -1310 1707 A C

ATOM 2434 02* Cr c 13 11.468 18. .821 27. ,498 1. 00 55. 58 A 0

ANISOU 2434 02* Cr c 13 6226 6819 8071 -1082 -1448 1775 A 0

ATOM 2435 C3* Cr c 13 13.117 17.391 26. ,400 1. 00 52. 56 A C

ANISOU 2435 C3* Cr c 13 5888 6747 7335 -1184 -1320 1755 A C

ATOM 2436 03* Cr c 13 14.021 18. .480 26. ,480 1. 00 55. 59 A 0

ANISOU 2436 03* Cr c 13 6291 7152 7678 -1255 -1376 1812 A 0

ATOM 2437 Nl Cr c 13 11.089 15. .160 27. 195 1. 00 47. 49 A N

ANISOU 2437 Nl Cr c 13 5190 5993 6860 -958 -1149 1586 A N

ATOM 2438 C2 Cr c 13 10.569 14. 762 28. 430 1. 00 43. 03 A C

ANISOU 2438 C2 Cr c 13 4604 5338 6408 -825 -1046 1495 A C

ATOM 2439 N3 Cr c 13 10.701 13. 468 28. 814 1. 00 40. 22 A N

ANISOU 2439 N3 Cr c 13 4256 5043 5983 -752 -910 1405 A N

ATOM 2440 C4 Cr c 13 11.321 12. 596 28.018 1. 00 41. 49 A C

ANISOU 2440 C4 Cr c 13 4435 5347 5983 -798 -878 1398 A C

ATOM 2441 C5 cr c 13 11.859 12. 982 26.755 1. 00 46.61 A C

ANISOU 2441 C5 Cr c 13 5098 6095 6517 -932 -971 1481 A C

ATOM 2442 C6 Cr c 13 11.722 14. .261 26. 387 1. 00 47. 55 A C

ANISOU 2442 C6 Cr c 13 5219 6153 6694 -1013 -1104 1576 A C

ATOM 2443 02 cr c 13 10.000 15.600 29. 140 1. 00 41. 25 A 0

ANISOU 2443 02 Cr c 13 4356 4976 6339 -782 -1081 Γ496 A 0

ATOM 2444 N4 Cr c ^■13 11.427 11. 332 28. 440 1. 00 46. 86 A N

ANISOU 2444 N4 Cr c 13 5123 6073 6607 -720 -756 1307 A N

ATOM 2445 P Ur c 14 15.487 18. 235 27. 072 1. 00 65. 24 A P

ANISOU 2445 P Ur c 14 7516 8503 8769 -1235 -1254 1751 A P

ATOM 2446 OlP Ur c 14 16.382 19. 278 26. 524 1. 00 71. 95 A 0

ANISOU 2446 01P Ur c 14 8390 9412 9535 -1371 -1340 1838 A 0

ATOM 2447 02 P Ur c 14 15.819 16.805 26.888 1. 00 60. 37 A 0

ANISOU 2447 02 P Ur c 14 6891 8011 8036 -1198 -1126 1665 A 0

ATOM 2448 05* Ur c 14 15.274 18. 496 28. 635 1. 00 54. 35 A 0

ANISOU 2448 05* Ur c 14 6121 6999 7531 -1088 -1196 1684 A 0

ATOM 2449 C5* ur c 14 14.724 19.731 29. 072 1. 00 54. 02 A c

ANISOU 2449 C5* Ur c 14 6076 6807 7643 -1081 -1300 1735 A c

ATOM 2450 C4* Ur c 14 14.193 19. 606 30. 488 1. 00 52. 52 A c

ANISOU 2450 C4* Ur c 14 5869 6496 7589 -930 -1216 1646 A c

ATOM 2451 04* Ur c 14 13.067 18.695 30. 507 1.00 58.33 A 0

ANISOU 2451 04* Ur c 14 6582 7179 8399 -861 -1166 1592 A 0

ATOM 2452 CI* Ur c 14 13.054 17.976 31. 727 1. 00 49. 75 A c

ANISOU 2452 CI* ur c 14 5500 6069 7335 -735 -1022 1483 A c

ATOM 2453 Nl Ur c 14 13.108 16. 515 31. 428 1. 00 46. 86 A N

ANISOU 2453 Nl Ur c 14 5140 5803 6863 -710 -921 1424 A N

ATOM 2454 C2 Ur c 14 12.650 15. 615 32. 369 1. 00 41. 08 A c

ANISOU 2454 C2 Ur c 14 4413 5024 6170 -598 -799 1326 A c

ATOM 2455 02 Ur c 14 12.198 15. ,950 33. 449 1. 00 47. 78 ^"A 0

ANISOU 2455 02 Ur c 14 5264 5758 7132 -523 -759 1280 A 0

ATOM 2456 N3 Ur c 14 12.742 14. ,296 31.999 1. 00 33. 84 A N

ANISOU 2456 N3 Ur c 14 3505 4201 5153 -584 -723 1280 A N

ATOM 2457 C4 Ur c 14 13.235 13. .798 30.806 1. 00 43. 29 A c

ANISOU 2457 C4 Ur c 14 4700 5533 6217 -664 -750 1314 A c

ATOM 2458 04 Ur c 14 13.254 12. 587 30. ,614 1. 00 44.98 A 0

ANISOU 2458 04 Ur c 14 4920 5815 6357 -635 -676 1259 A 0

ATOM 2459 C5 Ur c 14 13.692 14. .799 29. ,877 1. 00 46. ,06 A c

ANISOU 2459 CS Ur c 14 5045 5929 6525 -785 -868 1413 A c

ATOM 2460 C6 ur c 14 13.613 16. .091 30. ,215 1. 00 47. ,30 A c

ANISOU 2460 C6 ur c 14 5200 5994 6779 -804 -951 1467 A c

ATOM 2461 C2* ur c 14 14.236 18. .473 32. .556 1. 00 45. ,71 A c

ANISOU 2461 C2* Ur c 14 5017 5589 6763 -717 -986 1466 A c

ATOM 2462 02* Ur c 14 13.809 19. .474 33. 459 1. 00 47. .35 A 0

ANISOU 2462 02* Ur c 14 5220 5653 7118 -670 -1019 1461 A 0

ATOM 2463 C3* Ur c 14 15.177 19. .019 31. ,487 1. 00 50. ,92 A c

ANISOU 2463 C3* Ur c 14 5683 6363 7301 -850 -1077. 1557 A c

ATOM 2464 03* Ur c 14 16.015 20.044 32.002 1. 00 50. .26 A 0

ANISOU 2464 03* Ur c 14 5614 6268 7216 -869 -1114 1584 A 0 66888-CU2610B-PROV Appendix 0

SAH_nboswitch_structure (3) . txt

ATOM 2465 P Gr c 15 17.582 19 .784 32.190 1. 00 48.50 A P

ANISOU 2465 P Gr C 15 5406 6187 6834 -888 -1046 1554 A P

ATOM 2466 OlP Gr C 15 18.235 21 .088 32. 438 1. 00 54, .71 A 0

ANISOU 2466 OlP Gr c 15 6203 6944 7639 -939 -1128 1613 A 0

ATOM 2467 02P Gr c 15 18.037 18 .926 31. 074 1. 00 51. .77 A 0

ANISOU 2467 02P GT c 15 5811 6758 7100 -964 -1020 1558 A 0

ATOM 2468 05* Gr c IS 17.638 18, .911 33. 528 1. 00 47. ,44 A 0

ANISOU 2468 05* Gr c 15 5288 6020 6716 -741 -909 1435 A 0

ATOM 2469 C5* Gr c 15 16.855 19.281 34. 655 1. 00 44. .91 A c

ANISOU 2469 C5* Gr c 15 4981 5544 6538 -647 -891 1397 A c

ATOM 2470 C4* Gr c 15 16.658 18. .085 35. 567 1. 00 45. .77 A c

ANISOU 2470 C4* Gr c 15 5115 5639 6635 -533 -756 1288 A c

ATOM 2471 04* Gr c 15 16.001 17, .017 34. 835 1. 00 47. ,16 A 0

ANISOU 2471 04* Gr c 15 5274 5860 6785 -536 -722 1272 A 0

ATOM 2472 CI* Gr c 15 16.767 15, .830 34. 900 1. 00 42.94 A c

ANISOU 2472 Cl* Gr c 15 4758 5436 6122 -504 -633 1207 A c

ATOM 2473 N9 Gr c 15 16.704 15, ,155 33.606 1. 00 41.49 A N

ANISOU 2473 N9 Gr c 15 4546 5361 5858 -571 -649 1232 A N

ATOM 2474 C8 Gr c 15 16.948 15, ,711 32. 373 1. 00 37, .95 A c

ANISOU 2474 C8 Gr c 15 4071 4988 5361 -692 -740 1318 A c

ATOM 2475 N7 Gr c 15 16.820 14, .868 31. 388 1. 00 35. 15 A N

ANISOU 2475 N7 Gr c 15 3702 4724 4928 -734 -728 1317 A N

ATOM 2476 C5 Gr c 15 16.470 13, ,673 32. 004 1. 00 32. .48 A C

ANISOU 2476 CS Gr c 15 3377 4368 4595 -630 -627 1225 A c

ATOM 2477 C4 Gr c 15 16.395 13.834 33. 369 1.00 37. ,52 A c

ANISOU 2477 C4 Gr c 15 4045 4904 5308 -534 -577 1175 A c

ATOM 2478 N3 Gr c 15 16.085 12, ,908 34. 309 1. 00 39. ,14 A N

ANISOU 2478 N3 Gr c 15 4283 5058 5530 -431 -481 1088 A N

ATOM 2479 C2 Gr c 15 15.835 11. .724 33. 764 1. 00 37. 07 A C

ANISOU 2479 C2 Gr c 15 4016 4857 5211 -422 -438 1052 A C

ATOM 2480 N2 Gr c 15 15.514 10.686 34. 542 1. 00 41.59 A N

ANISOU 2480 N2 Gr c 15 4627 5389 5788 -333 -348 970 A N

ATOM 2481 Nl Gr c 15 15.884 11. ,465 32.418 1. 00 33. 94 A N

ANISOU 2481 Nl Gr c 15 3586 4565 4747 -505 -481 1093 A N

ATOM 2482 C6 Gr c 15 16.200 12. ,403 31. 441 1. 00 34. 86 A C

ANISOU 2482 C6 Gr c 15 3675 4736 4835 -618 -575 1181 A C

ATOM 2483 06 Gr c 15 16.217 12. ,069 30. 250 1.00 41.55 A 0

ANISOU 2483 06 Gr c 15 4503 5676 5607 -697 -605 1211 A 0

ATOM 2484 C2* Gr c 15 18.183 16. .248 35. 278 1. 00 42. 34 A C

ANISOU 2484 C2* Gr c 15 4698 5427 5963 -517 -637 1203 A c

ATOM 2485 02* Gr c 15 18.816 15. .220 36. 014 1. 00 49. ,40 A 0

ANISOU 2485 02* Gr c 15 5625 6359 6785 -438 -545 1111 A 0

ATOM 2486 C3* Gr c 15 17.953 17, .502 36. 117 1. 00 45. ,81 A c

ANISOU 2486 C3* Gr c IS 5153 5738 6516 -499 -684 1230 A c

ATOM 2487 03* Gr c 15 17.800 17. .198 37. 494 1. 00 51. .34 A 0

ANISOU 2487 03* Gr c 15 5902 6347 7256 -393 -603 1149 A 0

ATOM 2488 P Cr c 16 18.840 17, .816 38.537 1. 00 56.91 A P

ANISOU 2488 P Cr c 16 6650 7032 7942 -363 -603 1128 A P

ATOM 2489 OlP Cr c 16 18.529 19, ,256 38. 685 1.00 66. ,78 A 0

ANISOU 2489 OlP Cr c 16 7889 8186 9298 -396 -688 1189 A 0

ATOM 2490 02P Cr c 16 20.198 17, ,397 38. 126 1.00 59. ,83 A 0

ANISOU 2490 02P Cr c 16 7010 7544 8178 -396 -603 1121 A 0

ATOM 2491 05* Cr c 16 18.476 17, .062 39. 898 1. 00 60. .38 A 0

ANISOU 2491 05* Cr c 16 7160 7381 8400 -252 -497 1029 A 0

ATOM 2492 C5* Cr c 16 17.464 17 .578 40. 751 1. 00 56. .59 A c

ANISOU 2492 C5* Cr c 16 6705 6754 8044 -209 -473 1006 A c

ATOM 2493 C4* Cr c 16 16.922 16 .486 41. 653 1. 00 53, .14 A c

ANISOU 2493 C4* Cr c 16 6330 6262 7598 -130 -356 914 A c

ATOM 2494 04* cr c 16 15.890 15 .748 40. 949 1. 00 56. .40 A 0

ANISOU 2494 04* Cr c 16 6703 6682 8043 -136 -326 910 A 0

ATOM 2495 Cl* Cr c 16 15.957 14 .382 41. 315 1. 00 49.69 A c

ANISOU 2495 Cl* Cr c 16 5907 5862 7112 -87 -237 841 A c

ATOM 2496 Nl cr c 16 16.303 13 .573 40.112 1. 00 47. .76 A N 66888-CU2610B-P OV Appendix D

SAH_riboswi tch_structure (3) . txt

ANISOU 2496 Nl Cr C 16 5616 5749 6781 -124 -260 865 A N

ATOM 2497 C2 Cr C 16 16.092 12 . 192 40. 137 1. 00 43 , .60 A c

ANISOU 2497 C2 Cr C 16 5121 5251 6196 -86 -188 807 A c

ATOM 2498 02 Cr C 16 15 .621 11. 677 41. 157 1. 00 38. . 16 A 0

ANISOU 2498 02 Cr C 16 4500 4475 5523 -29 -108 743 A 0

ATOM 2499 N3 Cr c 16 16.409 11. 459 39. 043 1. 00 42 . . 29 A N

ANISOU 2499 N3 Cr c 16 4911 5202 5953 -117 -207 821 A N

ATOM 2500 C4 Cr c 16 16.913 12 .057 37.964 1.00 42 . .95 A c

ANISOU 2500 C4 Cr c 16 4930 5378 6010 -192 -287 888 A c

ATOM 2501 N4 Cr c 16 17 .207 11. 288 36. 912 1. 00 43 . .41 A N

ANISOU. 2501 N4 Cr c 16 4953 5555 5987 -227 -294 891 A N

ATOM 2502 C5 Cr c 16 17 . 138 13. 464 37. 918 1. 00 45 . .23 A C

ANISOU 2502 C5 Cr c 16 5193 5640 6351 -240 - 362 954 A C

ATOM 2503 C6 Cr c 16 16. 822 14. 177 39. 004 1.00 48. . 70 A C

ANISOU 2503 C6 Cr c 16 5671 5958 6876 -199 -349 940 A C

ATOM 2504 C2* Cr c 16 16.997 14. 274 42 . 425 1. 00 53. .82 A C

ANISOU 2504 C2* Cr c 16 6516 6376 7557 -42 -210 794 A c

ATOM 2505 02* Cr c 16 16. 384 14. 458 43 .686 1. 00 58. .08 A 0

ANISOU 2505 02* Cr c 16 7128 6785 8156 4 -142 739 A 0

ATOM 2506 C3* Cr c 16 17.930 15. 421 42 . 061 1. 00 51. . 75 A c

ANISOU 2506 C3* Cr c 16 6215 6159 7289 -91 - 307 859 A c

ATOM 2507 03* Cr c 16 18.698 15. 840 43. 180 1. 00 48. .26 A 0

ANISOU 2507 03* Cr c 16 5843 5669 6824 -55 - 305 830 A 0

ATOM 2508 P Ar c 17 20. 213 15. 344 43. 326 1. 00 55. 99 A P

ANISOU 2508 P ΑΓ c 17 6852 6742 7680 -42 -325 807 A P

ATOM 2509 OlP Ar c 17 20.771 15. 954 44. 553 1. 00 60. . 39 A 0

ANISOU 2509 OlP Ar c 17 7486 7218 8241 -7 -334 782 A 0

ATOM 2510 02P Ar c 17 20.888 15. 554 42 . 026 1. 00 52 . , 30 A 0

ANISOU 2510 02P Ar c 17 6292 6409 7172 -113 -394 866 A 0

ATOM 2511 05* Ar c 17 20.066 13. 766 43. 554 1. 00 55 , . 57 A 0

ANISOU 2511 05* Ar c 17 6852 6706 7557 11 -248 733 A 0

ATOM 2512 C5* Ar c 17 19. 507 13. 269 44. 764 1. 00 50. .64 A c

ANISOU 2512 C5* Ar c 17 6332 5968 6939 70 -172 668 A c

ATOM 2513 C4* Ar c 17 19 .496 11. 750 44. 781 1. 00 48. , 83 A c

ANISOU 2513 C4* Ar c 17 6149 5770 6633 107 - 121 611 A c

ATOM 2514 04* Ar c 17 18. 529 11. 244 43. 828 1. 00 42 .44 A 0

ANISOU 2514 04* Ar c 17 5273 4997 5855 83 -92 627 A 0

ATOM 2515 CI* Ar c 17 18.983 10. 001 43. 321 1. 00 41. , 62 A c

ANISOU 2515 CI* Ar c 17 5166 4980 5666 100 -87 595 A c

ATOM 2516 N9 Ar c 17 19. 137 10. 109 41.875 1.00 43 .29 A N

ANISOU 2516 N9 Ar c 17 5264 5314 5872 44 -135 645 A N

ATOM 2517 C8 Ar c 17 19. 264 11. 256 41. 143 1. 00 46. , 85 A c

ANISOU 2517 C8 Ar c 17 5634 5805 6362 -20 -197 718 A c

ATOM 2518 N7 Ar c 17 19. 391 11.045 39. 854 1. 00 44 . , 27 A N

ANISOU 2518 N7 Ar c 17 5227 5591 6002 -73 -228 751 A N

ATOM 2519 C5 Ar c 17 19. 346 9. 665 39. 736 1. 00 41. , 82 A C

ANISOU 2519 C5 Ar c 17 4939 5318 5634 -35 -181 691 A C

ATOM 2520 C4 Ar c 17 19. 191 9. 073 40. 973 1. 00 43 . , 43 A C

ANISOU 2520 C4 Ar c 17 5242 5425 5834 38 -128 628 A c

ATOM 2521 N3 Ar c 17 19. 109 7. 759 41.233 1. 00 42 .83 A N

ANISOU 2521 N3 Ar c 17 5220 5345 5708 87 -83 564 A N

ATOM 2522 C2 Ar c 17 19. 197 7. 047 40. 111 1. 00 36. , 16 A C

ANISOU 2522 C2 Ar c 17 4311 4608 4822 64 -93 562 A C

ATOM 2523 Nl Ar c 17 19. 347 7. 477 38. 853 1. 00 37 , .23 A N

ANISOU 2523 Nl Ar c 17 4348 4848 4951 -4 -134 613 A N

ATOM 2524 C6 Ar c 17 19.426 8. 804 38. 624 1. 00 42 .93 A C

ANISOU 2524 C6 Ar c 17 5026 5569 5717 -60 -181 683 A C

ATOM 2525 N6 Ar c 17 19. 577 9. 239 37. 370 1. 00 43 , .88 A N

ANISOU 2525 N6 Ar c 17 5063 5790 5821 -141 -228 740 A N

ATOM 2526 C2* Ar c 17 20. 29S 9. 683 44. 030 1. 00 47. .12 A C

ANISOU 2526 C2* Ar c 17 5929 5692 6283 140 -117 550 A c

ATOM 2527 02* Ar c 17 20.050 8. 909 45. 188 1. 00 44 .74 A 0

ANISOU 2527 02* Ar c 17 5756 5293 5952 193 -65 488 A 0 66e88-CU2610B-PROV Appendix D

SAH_riboswitch_structure C3) . txt

ATOM 2528 C3* Ar C 17 20.796 11.083 44. 361 1. .00 53. .26 A c

ANISOU 2528 C3* ΑΓ C 17 6693 6444 7099 117 -169 593 A c

ATOM 2529 03* ΑΓ C 17 21.720 11. 061 45. 435 1.00 51.98 A o

ANISOU 2529 03* ΑΓ C 17 6620 6237 6892 159 -190 552 A 0

ATOM 2530 P Ar c 18 23.285 11. 124 45. 117 1. .00 60. .25 A P

ANISOU 2530 P Ar c 18 7622 7386 7885 157 -270 546 A P

ATOM 2531 01P Ar c 18 24.002 11. 214 46. 409 1. 00 62. .68 A 0

ANISOU 2531 OlP Ar^' c 18 8039 7610 8168 204 -295 506 A 0

ATOM 2532 02P Ar c ' 18 23.494 12. 160 44. 081 1. 00 58. .79 A 0

ANISOU 2532 02 P Ar c 18 7318 7286 7734 85 -316 618 A 0

ATOM 2533 05* Ar c 18 23.581 9. 699 44. 452 1. 00 57.62 A 0

ANISOU 2533 05* Ar c 18 7261 7142 7488 179 -260 496 A 0

ATOM 2534 C5* Ar c 18 23.430 8. 508 45. 216 1.00 53. 08 A c

ANISOU 2534 C5* Ar c 18 6795 6503 6872 241 -229 428 A c

ATOM 2535 C4* Ar c 18 23.478 7. 279 44.326 1. 00 50. 66 A c

ANISOU 2535 C4* Ar c 18 6438 6288 6524 251 -220 392 A c

ATOM 2536 04* Ar c 18 22.344 7. 274 43. 421 1. 00 47. ,65 A 0

ANISOU 2536 04* Ar c 18 5991 5937 6175 208 -171 434 A 0

ATOM 2537 CI* Ar c 18 22.738 6. 704 42. 185 1. 00 51. ,90 A c

ANISOU 2537 CI* Ar c 18 6430 6609 6679 185 -187 425 A c

ATOM 2538 N9 Ar c 18 22.661 7. 719 41.140 1. 00 47. 51 A N

ANISOU 2538 N9 Ar c 18 5764 6134 6152 106 -208 498 A N

ATOM 2539^' C8 Ar c 18 22.519 9. 069 41. 302 1. 00 46. 53 A c

ANISOU 2539 C8 Ar c 18 5626 5973 6082 65 -231 564 A c

ATOM 2540 N7 Ar c 18 22.484 9. 735 40.172 1. 00 42. 74 A N

ANISOU 2540 N7 Ar c 18 5049 5579 5611 -13 -259 626 A N

ATOM 2541 C5 Ar c 18 22.615 8. 753 39.202 1.00 40. 18 A C

ANISOU 2541 C5 Ar c 18 4673 5361 5232 -25 -246 596 A C

ATOM 2542 C4 Ar c 18 22.726 7. 506 39. 783 1. 00 40.05 A C

ANISOU 2542 C4 Ar c 18 4719 5317 5182 52 -215 515 A C

ATOM 2543 N3 Ar c 18 22.867 6. 331 39. 149 1. 00 39. 99 A N

ANISOU 2543 N3 Ar c 18 4686 5385 5124 67 -199 461 A N

ATOM 2544 C2 Ar c 18 22.888 6. 506 37.829 1. 00 39. 99 A C

ANISOU 2544 C2 Ar c 18 4589 5503 5102 -8 -208 496 A C

ATOM 2545 Nl Ar c 18 22.792 7. 642 37.128 1. 00 37. 80 A N

ANISOU 2545 Nl Ar c 18 4251 5268 4844 -95 -236 577 A N

ATOM 2546 C6 Ar c 18 22.651 8. 807 37. 795 1. 00 38. 60 A C

ANISOU 2546 C6 Ar c 18 4379 5285 5002 -105 -261 632 A C

ATOM 2547 N6 Ar c 18 22.555 9. 942 37.097 1. 00 36.52 A N

ANISOU 2547 N6 Ar c 18 4062 5055 4760 -193 -302 716 A N

ATOM 2548 C2* Ar c 18 24.155 6. 181 42. 383 1. 00 55. 73 A C

ANISOU 2548 C2* Ar c 18 6914 7147 7113 226 -240 358 A C

ATOM 2549 02* Ar c 18 24.121 4. 866 42. 900 1. 00 59. 33 A 0

ANISOU 2549 02* Ar c 18 7453 7554 7534 291 -230 287 A 0

ATOM 2550 C3* Ar c 18 24.675 7. 193 43. 394 1. 00 53. ,58 A C

ANISOU 2550 C3* Ar c 18 6695 6799 6864 234 -275 376 A C

ATOM 2551 03* Ar c 18 25.823 6. 713 44. 076 1.00 56. 93 A 0

ANISOU 2551 03* Ar c 18 7165 7209 7256 290 -329 308 A 0

ATOM 2552 P Gr c 19 27.258 7, 312 43. 702 1. 00 55. ,49 A P

ANISOU 2552 P Gr c 19 6885 7126 7074 270 -397 297 A P

ATOM 2553 OlP Gr c 19 28.258 6. 689 44. 598 1. 00 67. 61 A 0

ANISOU 2553 OlP Gr c 19 8487 8610 8591 342 -458 218 A 0

ATOM 2554 02 P Gr c 19 27.132 8. 785 43. 648 1. 00 57. 33 A 0

ANISOU 2554 02 P Gr c 19 7084 7353 7345 208 -404 378 A 0

ATOM 2555 05* Gr c 19 27.495 6. 784 42. 209 1. 00 45. .90 A 0

ANISOU 2555 05* Gr c 19 5533 6072 5835 228 -382 278 A 0

ATOM 2556 C5* Gr c 19 27.606 5. 390 41. 950 1. 00 43. .52 A C

ANISOU 2556 C5* Gr c 19 5233 5802 5502 277 -376 199 A C

ATOM 2557 C4* Gr c 19 27.693 5. 123 40. 458 1. 00 41. .69 A C

ANISOU 2557 C4* Gr c 19 4868 5726 5246 219 -350 192 A c

ATOM 2558 04* Gr c 19 26.472 5. 564 39.810 1. 00 49. ,59 A 0

ANISOU 2558 04* Gr c 19 5856 6732 6255 156 -301 278 A 0

ATOM 2559 CI* Gr c 19 26.785 6. 125 38.547 1. 00 40. ,58 A c 66888-CU2610B-P OV Appendix D

SAH_n^' boswi tch_structu re (3) - txt

ANISOU 2559 CI* Gr C 19 4594 5730 5095 64 -299 312 A c

ATOM 2560 N9 Gr C 19 26.476 7. .551 38. 574 1. 00 35. 77 A N

ANISOU 2560 N9 Gr C 19 3979 5093 4520 -2 -313 411 A N

ATOM 2561 C8 Gr C 19 26.085 8.299 39. 658 1. 00 36.70 A C

ANISOU 2561 C8 Gr c 19 4179 5078 4686 25 -326 453 A C

ATOM 2562 N7 Gr c 19 25.883 9. ,556 39. 374 1. 0033. 41 A N

ANISOU 2562 N7 Gr c 19 3730 4663 4299 -46 -345 538 A N

ATOM 2563 C5 Gr c 19 26.160 9. .647 38. 016 1. 00 31. 05 A C

ANISOU 2563 C5 Gr c 19 3330 4506 3962 -133 -348 560 A C

ATOM 2564 C4 Gr c 19 26.528 8. 421 37. 509 1. 00 30. 64 A C

ANISOU 2564 C4 Gr c 19 3244 4539 3859 -108 -322 479 A C

ATOM 2-565 N3 Gr c 19 26.873 8. ,101 36.238 1. 00 32. 63 A N

ANISOU 2565 N3 Gr c 19 3405 4936 4057 -177 -308 463 A N

ATOM 2566 C2 Gr c 19 26.828 9. ,155 35.433 1. 00 30. 04 A C

ANISOU 2566 C2 Gr c 19 3025 4668 3720 -287 -327 547 A C

ATOM 2567 N2 Gr c 19 27.142 9. ,014 34. 136 1. 00 23. 60 A N

ANISOU 2567 N2 Gr c 19 2130 3998 2841 -380 -313 545 A N

ATOM 2568 Nl Gr c 19 26.473 10. ,418 35. 845 1. 00 30. 50 A N

ANISOU 2568 Nl Gr c 19 3115 4645 3830 -320 -364 638 A N

ATOM 2569 C6 Gr c 19 26.115 10. ,763 37. 147 1. 00 31.50 A C

ANISOU 2569 C6 Gr c 19 3325 4623 4021 -243 -376 648 A C

ATOM 2570 06 Gr c 19 25.811 11. ,934 37. 416 1. 00 31. 10 A 0

ANISOU 2570 06 Gr c 19 3291 4506 4020 -278 -411 725 A 0

ATOM 2571 C2* Gr c 19 28.264 5. ,850 38. 301 1. 00 38. 76 A c

ANISOU 2571 C2* Gr c 19 4284 5603 4840 71 -330 227 A c

ATOM 2572 02* Gr c 19 28.440 4. ,588 37. 687 1. 00 39. 82 A 0

ANISOU 2572 02* Gr c 19 4378 5811 4940 99 -310 142 A 0

ATOM 2573 C3* Gr c 19 28.793 5. 878 39.728 1. 00 45. 13 A c

ANISOU 2573 C3* Gr c 19 5180 6291 5678 155 -376 192 A c

ATOM 2574 03* Gr c 19 30.031 5. ,195 39. 831 1. 00 53. 24 A 0

ANISOU 2574 03* Gr c 19 6163 7367 6700 204 -415 85 A 0

ATOM 2575 P Cr c 20 31.369 6. ,040 40. 061 1. 00 43. 37 A P

ANISOU 2575 P Cr c 20 4848 6157 5473 184 -468 66 A P

ATOM 2576 OlP Cr c 20 31.050 7. ,141 40.998 1. 00 43. 75 A 0

ANISOU 2576 01P Cr c 20 4982 6091 5550 179 -492 149 A 0

ATOM 2577 02 P Cr c 20 32.454 5. ,086 40. 381 1. 00 53. 88 A 0

ANISOU 2577 02P cr c 20 6155 7499 6819 263 -517 -61 A 0

ATOM 2578 05* Cr c 20 31.666 6. 658 38. 615 1. 00 42. 76 A 0

ANISOU 2578 05* cr c 20 4627 6253 5367 64 -432 95 A 0

ATOM 2579 C5* Cr c 20 31.938 5. 801 37.514 1. 00 35. 48 A c

ANISOU 2579 C5* Cr c 20 3608 5464 4409 40 -394 22 A c

ATOM 2580 C4* Cr c 20 32.113 6. 599 36.235 1.00 37. 35 A c

ANISOU 2580 C4* cr c 20 3737 5850 4605 -98 -358 72 A c

ATOM 2581 04* Cr c 20 30.848 7. ,181 35. 829 1. 00 43.82 A 0

ANISOU 2581 04* Cr c 20 4603 6638 5406 -162 -334 194 A 0

ATOM 2582 CI* Cr c 20 31.086 8. ,441 35. 227 1. 00 37. 00 A c

ANISOU 2582 Cl* Cr c 20 3686 5843 4527 -283 -341 277 A c

ATOM 2583 Nl Cr c 20 30.450 9. ,500 36.058 1. 00 35. 08 A N

ANISOU 2583 Nl Cr c 20 3529 5466 4333 -277 -378 382 A N

ATOM 2584 C2 Cr c 20 30.237 10.766 35. 506 1. 0033. 54 A c

ANISOU 2584 C2 Cr c 20 3313 5298 4133 -392 -396 491 A c

ATOM 2585 02 Cr c 20 30.582 10. .977 34. 337 1. 00 35. 39 A 0

ANISOU 2585 02 Cr c 20 3467 5668 4311 -505 -379 504 A 0

ATOM 2586 N3 Cr c 20 29.657 11. ,726 36. 268 1. 00 31. 07 A N

ANISOU 2586 N3 Cr c 20 3073 4858 3875 -381 -434 576 A N

ATOM 2587 C4 Cr c 20 29.301 11. .455 37. 525 1. 0033. 11 A c

ANISOU 2587 C4 Cr c 20 3422 4975 4182 -269 -442 553 A c

ATOM 2588 N4 Cr c 20 28.733 12.433 38. 238 1. 00 35. 71 A N

ANISOU 2588 N4 Cr c 20 3817 5186 4567 -265 -471 629 A N

ATOM 2589 C5 Cr c 20 29.511 10.169 38. 106 1. 00 34. 11 A C

ANISOU 2589 C5 Cr c 20 3583 5074 4303 -161 -422 449 A C

ATOM 2590 C6 Cr c 20 30.083 9. .231 37. 344 1. 00 34. 13 A c

ANISOU 2590 C6 Cr c 20 3511 5196 4260 -166 -397 368 A c 66888-CU2610B-PROV Appendix 0

SAH_n^*boswitch_structure (3) .txt

ATOM 2591 C2* Cr C 20 32.599 8.598 35. 125 1. 00 38.01 A C

ANISOU 2591 C2* Cr C 20 3716 6073 4653 -307 -352 195 A C

ATOM 2592 02* Cr C 20 33.061 8. 043 33. 910 1. 00 42. 79 A o

ANISOU 2592 02* Cr c 20 4218 6841 5201 -377 -302 127 A 0

ATOM 2593 C3* Cr c 20 33.042 7. 797 36. 342 1. 00 40. ,17 A C

ANISOU 2593 C3* Cr c 20 4039 6244 4979 -162 -389 100 A C

ATOM 2594 03* Cr c 20 34.399 7. 393 36. 247 1. 00 44. 64 A 0

ANISOU 2594 03* Cr c 20 4505 6898 5558 -146 -400 -22 A 0

ATOM 2595 P Gr c 21 35.478 8. 039 37.237 1. 00 45. 57 A P

ANISOU 2595 P Gr c 21 4616 6962 5735 -110 -467 -47 A P

ATOM 2596 OlP Gr c 21 34.837 8. 215 38. 559 1. 00 43. 58 A 0

ANISOU 2596 OlP Gr c 21 4513 6527 5520 -22 -517 9 A 0

ATOM 2597 02P Gr c 21 36.727 7. 255 37.119 1. 00 44. 59 A 0

ANISOU 2597 02 P Gr c 21 4386 6917 5640 -68 -479 ^•200 A 0

ATOM 2598 05* Gr c 21 35.732 9. 481 36. 595 1. 00 43. 22 A o

ANISOU 2598 05* Gr c 21 4257 6749 5415 -256 -456 48 A o

ATOM 2599 C5* Gr c 21 36.318 9. 591 35. 306 1. 00 43. 98 A C

ANISOU 2599 C5* Gr c 21 4223 7025 5460 -377 -403 16 A C

ATOM 2600 C4* Gr c 21 36.243 11. 018 34. 794 1. 00 42. 05 A C

ANISOU 2600 C4* Gr c 21 3966 6825 5186 -521 -403 141 A C

ATOM 2601 04* Gr c 21 34.859 11. 390 34. 578 1. 00 45. ,16 A 0

ANISOU 2601 04* Gr c 21 4453 7152 5553 -553 -400 269 A 0

ATOM 2602 CI* Gr c 21 34.727 12. 788 34. 760 1. 00 44. 37 A C

ANISOU 2602 CI* Gr c 21 4386 7006 5467 -628 r444 390 A c

ATOM 2603 N9 Gr c 21 33.763 13.050 35. 823 1. 00 40.76 A N

ANISOU 2603 N9 Gr c 21 4052 6370 5065 -537 -486 459 A N

ATOM 2604 C8 Gr c 21 33.392 12. 214 36.848 1. 0033. ,09 A C

ANISOU 2604 C8 Gr c 21 3159 5278 4133 -393 -493 405 A C

ATOM 2605 N7 Gr c 21 32.507 12. 741 37. 649 1. 0033. 71 A N

ANISOU 2605 N7 Gr c 21 3343 5214 4253 -353 -520 483 A N

ATOM 2606 C5 Gr c 21 32.280 14. 006 37. 123 1. 00 29. 92 A C

ANISOU 2606 C5 Gr c 21 2846 4753 3770 -467 -542 594 A c

ATOM 2607 C4 Gr c 21 33.047 14. 211 35. 999 1. 00 37. 06 A c

ANISOU 2607 C4 Gr c 21 3645 5818 4620 -585 -525 586 A c

ATOM 2608 N3 Gr c 21 33.111 15. 307 35. 206 1. 00 38. 70 A N

ANISOU 2608 N3 Gr c 21 3818 6088 4800 -727 -544 679 A N

ATOM 2609 C2 Gr c 21 32.302 16. 269 35. 628 1. 00 32. 97 A c

ANISOU 2609 C2 Gr c 21 3167 5242 4120 -734 -594 787 A C

ATOM 2610 N2 Gr c 21 32.245 17. 425 34. 952 1. 00 32. ,73 A N

ANISOU 2610 N2 Gr c 21 3121 5242 4072 -868 -633 892 A N

ATOM 2611 Nl Gr c 21 31.497 16. 161 36.738 1. 00 31. 92 A N

ANISOU 2611 Nl Gr c 21 3128 4947 4051 -615 -609 794 A N

ATOM 2612 C6 Gr c 21 31.421 15. 040 37. 562 1. 00 32. 21 A C

ANISOU 2612 C6 Gr c 21 3210 4925 4105 -481 -579 701 A C

ATOM 2613 06 Gr c 21 30.662 15. 041 38. 542 1. 00 41. ,47 A 0

ANISOU 2613 06 Gr c 21 4476 5953 5327 -394 -587 715 A o

ATOM 2614 C2* Gr c 21 36.117 13. 320 35. 099 1. 00 40. 02 A C

ANISOU 2614 C2* Gr c 21 3761 6500 4945 -649 -472 338 A c

ATOM 2615 02* Gr c 21 36.790 13. 707 33. 918 1. 00 49.43 A o

ANISOU 2615 02* Gr c 21 4846 7861 6076 -802 -432 333 A 0

ATOM 2616 C3* Gr c 21 36.744 12. 093 35. 745 1. 00 44. .65 A c

ANISOU 2616 C3* Gr c 21 4325 7068 5572 -512 -471 190 A c

ATOM 2617 03* Gr c 21 38.162 12. 164 35. 739 1. 00 39. .21 A o

ANISOU 2617 03* Gr c 21 3524 6465 4908 -531 -479 93 A o

ATOM 2618 P Ar c 22 38.961 11. 943 37. .108 1. 00 47, ,29 A P

ANISOU 2618 P Ar c 22 4569 7377 6021 -396 -555 12 A P

ATOM 2619 OlP Ar c 22 38.064 11.215 38. ,032 1.00 47, .23 A 0

ANISOU 2619 OlP Ar c 22 4697 7215 6035 -260 -583 18 A 0

ATOM 2620 02 P Ar c 22 40.293 11.390 36. .775 1. 00 66. .25 A 0

ANISOU 2620 02 P Ar c 22 6826 9896 8451 -397 -542 -138 A o

ATOM 2621 05* Ar c 22 39.161 13.428 37. .666 1. 00 45, .00 A 0

ANISOU 2621 05* Ar c 22 4317 7024 5759 -451 -612 120 A o

ATOM 2622 C5* Ar c 22 38.153 14. ,017 38. ,476 1. 00 40, .75 A c 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_st ructu re (3) . txt

AM SOU 2622 C5* ΑΓ C 22 3920 6328 5234 -410 -653 234 A c

ATOM 2623 C4* ΑΓ C 22 38. 516 15. , 441 38. 862 1.00 40. 68 A c

ANISOU 2623 C4* ΑΓ c 22 3923 6280 5253 -475 -708 320 A c

ATOM 2624 04* Ar c 22 39.825 15. , 778 38. 341 1. 00 50. 19 A 0

ANISOU 2624 04* ΑΓ c 22 4992 7617 6462 - 560 -705 263 A 0

ATOM 2625 Cl* ΑΓ c 22 39.788 17. , 018 37. 662 1. 00 45.05 A c

ANISOU 2625 Cl* Ar c 22 4316 7024 5777 -711 -703 373 A c

ATOM 2626 N9 Ar c 22 40.014 16. , 758 36.242 1.00 44. 13 A N

ANISOU 2626 N9 Ar c 22 4092 7090 5587 -838 -624 346 A N

ATOM 2627 C8 Ar c 22 40.057 15. , 535 35. 636 1. 00 44. 62 A c

ANISOU 2627 C8 Ar c 22 4094 7242 5617 -811 -557 241 A c

ATOM 2628 N7 Ar c 22 40.281 15. , 589 34. 345 1. 00 44. 11 A N

ANISOU 2628 N7 Ar c 22 3941 7342 5478 -955 -487 235 A N

ATOM 2629 C5 Ar c 22 40.392 16. , 944 34. 086 1. 00 41. 74 A c

ANISOU 2629 C5 Ar c 22 3648 7056 5156 -1090 -516 350 A c

ATOM 2630 C4 Ar c 22 40.231 17. , 681 35.244 1. 00 43. 36 A c

ANISOU 2630 C4 Ar c 22 3939 7103 5432 -1016 -603 419 A c

ATOM 2631 N3 Ar c 22 40.277 19.016 35. 361 1. 00 47.66 A N

ANISOU 2631 N3 Ar c 22 4514 7610 5983 -1105 -658 533 A N

ATOM 2632 C2 Ar c 22 40.507 19. 586 34.179 1. 00 48. 31 A C

ANISOU 2632 C2 Ar c 22 4537 7828 5989 -1287 -621 581 A c

ATOM 2633 Nl Ar c 22 40.683 19. .008 32. 985 1. 00 50. 55 A N

ANISOU 2633 Nl Ar c 22 4743 8274 6192 -1386 -535 528 A N

ATOM 2634 C6 Ar c 22 40.631 17. .663 32. 899 1. 00 47. 67 A C

ANISOU 2634 C6 Ar c 22 4343 7945 5826 -1287 -477 407 A c

ATOM 2635 N6 Ar c 22 40.806 17. .078 31. 709 1. 00 45. 94 A N

ANISOU 2635 N6 Ar c 22 4045 7886 5523 -1386 -388 347 A N

ATOM 2636 C2* Ar c 22 38.446 17. , 676 37.971 1. 00 42. 10 A C

ANISOU 2636 C2* Ar c 22 4074 6522 5400 -706 -730 S12 A C

ATOM 2637 02* Ar c 22 38. 579 18. . 584 39. 046 1. 00 45. 39 A 0

ANISOU 2637 02* Ar c 22 4560 6810 5876 -668 -807 562 A 0

ATOM 2638 C3* Ar c 22 37. 553 16.491 38. 325 1. 00 47. 02 A c

ANISOU 2638 C3* Ar c 22 4770 7072 6022 -581 -702 469 A c

ATOM 2639 03* Ar c 22 36.629 16. , 833 39. 346 1. 00 49. 63 A 0

ANISOU 2639 03* Ar c 22 5235 7230 6393 -500 -742 536 A 0

ATOM 2640 P Gr c 23 35.093 16. , 413 39. 202 1. 00 49. 27 A P

ANISOU 2640 P Gr c 23 5275 7116 6329 -468 -704 590 A P

ATOM 2641 OlP Gr c 23 34.512 16. , 352 40. 563 1. 00 57. 58 A 0

ANISOU 2641 OlP Gr c 23 6455 7992 7431 -348 -733 593 A 0

ATOM 2642 02 P Gr c 23 35.019 15. .235 38. 309 r. 00 39. 27 A 0

ANISOU 2642 02 P Gr c 23 3948 5961 5012 -471 -638 520 A 0

ATOM 2643 05* Gr c 23 34.477 17. , 666 38. 425 1. 00 46. 77 A 0

ANISOU 2643 05* Gr c 23 4953 6817 5999 -602 -719 727 A 0

ATOM 2644 C5* Gr c 23 34.634 18. , 970 38. 969 1. 00 53. 39 A c

ANISOU 2644 CS* Gr c 23 5825 7578 6881 -635 -786 804 A c

ATOM 2645 C4* Gr c 23 34. 773 19. , 998 37. 862 1. 00 45 . 60 A c

ANISOU 2645 C4* Gr c 23 4779 6685 5860 -801 -805 897 A c

ATOM 2646 04* Gr c 23 35.983 19. , 736 37. 109 1. 00 47. 96 A 0

ANISOU 2646 04* Gr c 23 4965 7151 6109 -881 -774 832 A 0

ATOM 2647 Cl* Gr c 23 35.780 20. .053 35. 744 1.00 46. 49 A c

ANISOU 2647 cl* Gr c 23 4732 7082 5851 -1035 -751 896 A c

ATOM 2648 C2* Gr c 23 34. 345 20. . 559 35. 601 1. 00 42 . 52 A c

ANISOU 2648 C2* Gr c 23 4316 6474 5364 -1049 -785 1015 A c

ATOM 2649 02* Gr c 23 34.331 21. .973 35. 596 1. 00 44. 06 A 0

ANISOU 2649 02* Gr c 23 4536 6620 5584 -1140 -863 1126 A 0

ATOM 2650 C3* Gr c 23 33.655 19. .980 36. 832 1. 00 44. 13 A c

ANISOU 2650 C3* Gr c 23 4603 6526 5637 -874 -783 973 A c

ATOM 2651 03* G r c 23 32 . 593 20. .816 37. 275 1. 00 44. 77 A 0

ANISOU 2651 03* G r c 23 4768 6463 5779 -859 -836 1069 A 0

ATOM 2652 N9 G r c 23 36.077 18. .871 34. 940 1. 00 40. 88 A N

ANISOU 2652 N9 Gr c 23 3947 6509 5078 -1045 -670 799 A N

ATOM 2653 C8 Gr c 23 35.778 17 , . 565 35. 249 1. 00 38. 55 A c

ANISOU 2653 C8 Gr c 23 3664 6195 4790 -918 -625 705 A c 66888-CU2610B-PROV

SAH_riboswitch_structure (3) . txt

ATOM 2654 N7 Gr c 23 36.166 16. 715 34. 341 1. 00 39. 96 A N

ANISOU 2654 N7 Gr c 23 3760 6515 4907 -960 -557 624 A N

ATOM 2655 C5 Gr C 23 36.764 17. 504 33. 365 1. 00 43.29 A C

ANISOU 2655 C5 Gr c 23 4113 7064 5270 -1133 -548 667 A C

ATOM 2656 C4 Gr c 23 36.716 18. 833 33. 720 1. 00 44. 28 A c

ANISOU 2656 C4 Gr c 23 4283 7114 5427 -1189 -621 779 A c

ATOM 2657 Nl Gr c 23 37.850 18. 246 31.449 1.00 46. 18 A N

ANISOU 2657 Nl Gr c 23 4348 7696 5502 -1434 -490 686 A N

ATOM 2658 C2 Gr c 23 37.756 19. 545 31.887 1. 00 46. 90 A C

ANISOU 2658 C2 Gr c 23 4495 7696 5630 -1479 -572 804 A C

ATOM 2659 N3 Gr c 23 37.190 19. 903 33. 034 1. 00 46. 07 A N

ANISOU 2659 N3 Gr c 23 4476 7416 5611 -1356 -643 854 A N

ATOM 2660 C6 Gr c 23 37.370 17. .137 32. 141 1. 00 47.82 A C

ANISOU 2660 C6 Gr c 23 4588 7822 5759 -1256 -477 610 A C

ATOM 2661 06 Gr C 23 37. 504 16. , 004 31. 659 1. 00 51. 39 A 0

ANISOU 2661 06 Gr c 23 4986 8362 6176 -1228 -407 504 A 0

ATOM 2662 N2 Gr c 23 38.279 20. .481 31. 082 1.00 50.48 A N

ANISOU 2662 N2 Gr c 23 4913 8246 6021 -1665 -578 868 A N

ATOM 2663 P Ar c 24 31.073 20. .468 36. 916 1. 00 41. .16 A P

ANISOU 2663 P Ar c 24 4360 5944 5336 -839 -817 1114 A P

ATOM 2664 OlP Ar c 24 30.211 21. .120 37. 926 1. 00 44. .01 A 0

ANISOU 2664 OlP Ar c 24 4804 6127 5789 -764 -859 1157 A 0

ATOM 2665 02 P Ar c 24 30.972 19. .009 36. 694 1. 00 37. .10 A 0

ANISOU 2665 02P Ar c 24 3827 5491 4777 -774 -739 1021 A 0

ATOM 2666 05* Ar c 24 30.863 21. .201 35. , 511 1. 00 43. .45 A 0

ANISOU 2666 05* Ar c 24 4612 6320 5578 -1010 -854 1218 A 0

ATOM 2667 C5* Ar c 24 31.016 22 .613 35.421 1. 00 42. .35 A C

ANISOU 2667 C5* Ar c 24 4483 6143 5464 -1106 -940 1319 A C

ATOM 2668 C4* Ar c 24 31.131 23 , .045 33. 972 1. 00 44. .51 A C

ANISOU 2668 C4* Ar c 24 4718 6535 5657 -1287 -964 1397 A c

ATOM 2669 04* Ar c 24 32.401 22 . .602 33.436 1.00 44. .78 A 0

ANISOU 2669 04* Ar c 24 4673 6741 5601 -1357 -905 1328 A 0

ATOM 2670 Cl* Ar c 24 32.248 22 . .240 32. 076 1.00 47. .79 A C

ANISOU 2670 Cl* Ar c 24 5025 7249 5886 -1481 -873 1349 A C

ATOM 2671 N9 Ar c 24 32.691 20. .859 31. 900 1. 00 45 , .36 A N

ANISOU 2671 N9 Ar c 24 4659 7050 5526 -1422 -770 1219 A N

ATOM 2672 C8 Ar C 24 32 .230 19. .753 32. 556 1. 00 43.51 A C

ANISOU 2672 C8 Ar c 24 4442 6760 5331 -1262 -722 1134 A C

ATOM 2673 N7 Ar c 24 32.818 18 , .639 32. 188 1. 00 42 , .57 A N

ANISOU 2673 N7 Ar c 24 4259 6760 5154 -1244 -641 1022 A N

ATOM 2674 CS Ar c 24 33.726 19 , , 043 31. 224 1. 00 45. .74 A C

ANISOU 2674 C5 Ar c 24 4592 7313 5473 -1404 -624 1028 A c

ATOM 2675 C4 Ar C 24 33.661 20. , 410 31. 033 1. 00 48. .95 A c

ANISOU 2675 C4 Ar C 24 5031 7684 5884 -1521 -703 1153 A c

ATOM 2676 N3 Ar c 24 34.396 21. , 140 30. 180 1. 00 49. .16 A N

ANISOU 2676 N3 Ar c 24 5018 7825 5836 -1700 -711 1196 A N

ATOM 2677 C2 Ar c 24 35.240 20. , 368 29. 499 1. 00 51. 54 A c

ANISOU 2677 C2 Ar C 24 5232 8294 6055 -1756 -618 1092 A C

ATOM 2678 Nl Ar C 24 35.414 19. , 044 29. 573 1. 00 48. .67 A N

ANISOU 2678 Nl Ar c 24 4820 7986 5687 -1651 -536 959 A N

ATOM 2679 C6 Ar C 24 34.661 18. , 337 30. 440 1. 00 48. .72 A c

ANISOU 2679 C6 Ar C 24 4876 7867 5769 -1471 -542 927 A c

ATOM 2680 N6 Ar C 24 34.833 17. , 013 30. 517 1. 00 51.03 A N

ANISOU 2680 N6 Ar C 24 5126 8206 6056 -1370 -471 797 A N

ATOM 2681 C2* Ar c 24 30.785 22 . , 461 31. 697 1. 00 46 , .74 A c

ANISOU 2681 C2* Ar c 24 4959 7016 5784 -1490 -927 1444 A c

ATOM 2682 02* Ar c 24 30.630 23. 698 31. 027 1. 00 47. .76 A 0

ANISOU 2682 02* Ar C 24 5116 7131 5900 -1643 -1023 1574 A 0

ATOM 2683 C3* Ar C 24 30.085 22 . , 437 33.052 1. 00 46. .18 A c

ANISOU 2683 C3* Ar C 24 4941 6769 5835 -131S -944 1423 A c

ATOM 2684 03* Ar C 24 28.912 23. , 239 33. 050 1. 00 45. .86 A 0

ANISOU 2684 03* Ar C 24 4959 6S94 5872 -1326 -1029 1525 A 0

ATOM 2685 P Gr C 25 27.484 22 . , 523 33. 012 1. 00 49. .66 A P 66888-CU2610B-PROV Appendix 0

SAH_riboswitch_structure (3).txt

ANISOU 2685 P Gr C 25 5473 6992 6404 -1242 -1010 1519 A P

ATOM 2686 OIP Gr C 25 27.545 21. 339 33, .898 1. 00 50. 48 A 0

ANISOU 2686 OlP Gr c 25 5577 7084 6520 -1087 -914 1398 A o

ATOM 2687 02P Gr c 25 26.448 23. 556 33, .229 1. 00 50. 38 A o

ANISOU 2687 02P Gr c 25 5611 6927 6605 -1244 -1109 1612 A o

ATOM 2688 05* Gr c 25 27.380 22.030 31.495 1. 00 46. 10 A o

ANISOU 2688 OS* Gr c 25 4995 6678 5842 -1371 -994 1547 A o

ATOM 2689 C5* Gr c 25 26.768 20. 784 31, .197 1. 00 43. 34 A C

ANISOU 2689 C5* Gr c 25 4639 6359 5468 -1310 -923 1487 A C

ATOM 2690 C4* Gr c 25 27.789 19. 807 30 .644 1. 00 43. 56 A C

ANISOU 2690 C4* Gr c 25 4610 6565 5377 -1343 -830 1396 A c

ATOM 2691 04* Gr c 25 28.880 19. 647 31.588 1. 00 49.27 A 0

ANISOU 2691 04* Gr c 25 5303 7307 6110 -1264 -786 1307 A o

ATOM 2692 CI* Gr c 25 29.281 18. 290 31.627 1. 00 40.48 A c

ANISOU 2692 CI* Gr c 25 4151 6277 4952 -1187 -691 1184 A c

ATOM 2693 N9 Gr c 25 28.954 17. 745 32 .942 1. 00 37. 05 A N

ANISOU 2693 N9 Gr c 25 3756 5720 4602 -1011 -669 1118 A N

ATOM 2694 C8 Gr c 25 28.290 18. 381 33 .962 1. 00 39. 79 A c

ANISOU 2694 C8 Gr c 25 4166 5902 5049 -934 -715 1161 A c

ATOM 2695 N7 Gr c 25 28.138 17. 640 35 .024 1. 00 38. 17 A N

ANISOU 2695 N7 Gr c 25 3997 5620 4888 -791 -673 1081 A N

ATOM 2696 C5 Gr c 25 28.737 16. 434 34 .687 1. 00 34. 54 A C

ANISOU 2696 C5 Gr c 25 3493 5273 4359 -766 -606 983 A . c

ATOM 2697 C4 Gr c 25 29.245 16. 481 33 .407 1. 00 36. 49 A c

ANISOU 2697 C4 Gr c 25 3673 5671 4520 . -898 -598 999 A c

ATOM 2698 N3 Gr c 25 29.897 15. 512 32 .723 1. 00 37. 13 A N

ANISOU 2698 N3 Gr c 25 3691 5894 4523 -918 -536 912 A N

ATOM 2699 C2 Gr c 25 30.027 14.402 33 .440 1. 00 36. ,02 A c

ANISOU 2699 C2 Gr c 25 3558 5725 4401 -784 -492 806 A c

ATOM 2700 N2 Gr c 25 30.651 13. 340 32 .910 1.00 32. ,15 A N

ANISOU 2700 N2 Gr c 25 3006 5357 3853 -779 -434 702 A N

ATOM 2701 Nl Gr c 25 29.555 14. ,258 34.724 1. 00 34. ,05 A N

ANISOU 2701 Nl Gr c 25 3383 5325 4229 -652 -504 791 A N

ATOM 2702 C6 Gr c 25 28.883 15. ,245 35 .441 1. 0034. ,91 A c

ANISOU 2702 C6 Gr c 25 3558 5295 4411 -635 -553 874 A C

ATOM 2703 06 Gr c 25 28.496 15. .017 36.596 1. ,00 40. 89 A o

ANISOU 2703 06 Gr c 25 4386 5925 5226 -521· -550 845 A o

ATOM 2704 C2* Gr c 25 28.548 17. 581 30 .493 1. .00 43. .82 A C

ANISOU 2704 C2* Gr c 25 4572 6766 5312 -1243 -664 1195 A C

ATOM 2705 02* Gr c 25 29.308 17. ,647 29 .303 1. ,00 47.19 A o

ANISOU 2705 02* Gr c 25 4948 7359 5623 -1399 -644 1199 A 0

ATOM 2706 C3* Gr c 25 27.265 18.398 30.412 1.00 48. ,83 A C

ANISOU 2706 C3* Gr c 25 5269 7267 6018 -1266 -751 1317 A C

ATOM 2707 03* Gr c 25 26.662 18.303 29 .129 1. ,00 49.36 A o

ANISOU 2707 03* Gr c 25 5342 7391 6020 -1381 -773 1377 A o

ATOM 2708 P Cr c 26 25.297 17. ,488 28 .957 1. ,00 45. ,69 A P

ANISOU 2708 P cr c 26 4908 6855 5597 -1310 -763 1375 A P

ATOM 2709 OIP Cr c 26 24.762 17. .776 27 .607 1. ,00 56.17 A o

ANISOU 2709 OlP Cr c 26 6251 8227 6863 -1458 -823 1466 A o

ATOM 2710 02P cr c 26 24.463 17. .744 30 .152 1. ,00 49. .81 A o

ANISOU 2710 02 P Cr c 26 5468 7199 6259 -1176 -788 1381 A 0

ATOM 2711 05* Cr c 26 25.783 15 .964 29 .008 1. .00 45. .06 A o

ANISOU 2711 05* Cr c 26 4789 6876 5455 -1226 -647 1237 A o

ATOM 2712 C5* Cr c 26 26.696 15 .475 28 .034 1. .00 42, .84 A C

ANISOU 2712 C5* Cr c 26 4457 6774 5047 -1325 -594 1187 A C

ATOM 2713 C4* Cr c 26 27.211 14 .096 28 .407 1, .00 35, .84 A C

ANISOU 2713 C4* Cr c 26 3531 5949 4140 -1210 -496 1041 A c

ATOM 2714 04* Cr c 26 27.950 14 .168 29 .651 1, ,00 41.71 A o

ANISOU 2714 04* Cr c 26 4262 6641 4943 -1102 -483 978 A o

ATOM 2715 CI* cr c 26 27.798 12 .953 30 .362 1, .00 37 .21 A c

ANISOU 2715 Cl* Cr c 26 3701 6031 4406 -951 -429 874 A c

ATOM 2716 Nl Cr c 26 27.218 13 .242 31 .706 1 .00 30 .90 A N

ANISOU 2716 Nl Cr c 26 2967 5059 3716 -828 -458 893 A N 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure C3) .txt

ATOM 2717 C2 Cr C 26 27.287 12 . 271 32. 711 1.00 27. 32 A C

ANISOU 2717 C2 Cr C 26 2537 4545 3297 -682 -418 796 A c

ATOM 2718 02 Cr C 26 27.827 11. 185 32. 470 1. 00 28. 95 A 0

ANISOU 2718 02 Cr C 26 2707 4838 3455 -648 -368 696 A 0

ATOM 2719 N3 Cr C 26 26. 757 12 . 547 33. 926 1. 00 25 . 58 A N

ANISOU 2719 N3 Cr C 26 2387 4171 3163 -585 -437 811 A N

ATOM 2720 C4 Cr C 26 26.182 13. 728 34. 151 1. 00 26. 33 A c

ANISOU 2720 C4 Cr C 26 2513 4173 3317 -621 -491 910 A c

ATOM 2721 N4 Cr C 26 25 .675 13.945 35. 368 1. 00 28 . 76 A N

ANISOU 2721 N4 Cr c 26 2887 4333 3706 -526 -497 909 A N

ATOM 2722 C5 Cr c 26 26. 101 14. 732 33. 141 1. 00 27. 35 A C

ANISOU 2722 C5 Cr c 26 2613 4355 3424 -761 -544 1010 A C

ATOM 2723 C6 cr c 26 26.627 14. 448 31. 945 1. 00 29. 79 A C

ANISOU 2723 C6 Cr c 26 2865 4815 3637 -864 -526 1002 A C

ATOM 2724 C2* Cr c 26 26.920 12 . 042 29. 508 1. 00 39.09 A C

ANISOU 2724 C2* Cr c 26 3947 6302 4603 -962 -400 868 A C

ATOM 2725 02* Cr c 26 27. 727 11. 193 28. 716 1.00 36. 35 A 0

ANISOU 2725 02* Cr c 26 3536 6113 4163 -1003 - 337 773 A 0

ATOM 2726 C3* Cr c 26 26.141 13 . 051 28. 673 1. 00 39.49 A c

ANISOU 2726 C3* Cr c 26 4027 6332 4647 -1092 -469 1005 A c

ATOM 2727 03* Cr c 26 25.692 12 . 479 27. 453 1. 00 43.25 A 0

ANISOU 2727 03* Cr c 26 4496 6892 5044 -1173 -454 1013 A 0

ATOM 2728 P Cr c 27 24 . 145 12 . 117 27. 267 1. 00 51.93 A P

ANISOU 2728 P Cr c 27 5647 7887 6198 -1134 -484 1065 A P

ATOM 2729 OlP Cr c 27 23 .995 11. 450 25. 955 1. 00 50.61 A 0

ANISOU 2729 OlP Cr c 27 5467 7836 5926 -1227 -462 1055 A 0

ATOM 2730 02 P Cr c 27 23 . 353 13 . 330 27. 576 1. 00 51. 39 A 0

ANISOU 2730 02 P Cr c 27 5621 7682 6223 -1156 - 576 1183 A 0

ATOM 2731 05* Cr c 27 23 .877 11. 047 28. 427 1. 00 47.21 A 0

ANISOU 2731 05* Cr c 27 5062 7205 5671 -949 -425 965 A 0

ATOM 2732 C5* Cr c 27 24.471 9. 756 28. 361 1. 00 41. 31 A c

ANISOU 2732 C5* Cr c 27 4282 6547 4865 -891 -348 841 A c

ATOM 2733 C4* Cr c 27 24.299 9. 014 29.674 1. 00 37.90 A c

ANISOU 2733 C4* Cr c 27 3883 6008 4510 -724 -316 766 A c

ATOM 2734 04* Cr c 27 25 .014 9. 711 30. 726 1.00 37.27 A 0

ANISOU 2734 04* Cr c 27 3809 5875 4477 -679 -332 760 A 0

ATOM 2735 CI* Cr c 27 24.291 9. 604 31. 939 1. 00 30.68 A c

ANISOU 2735 CI* Cr c 27 3040 4883 3734 - 562 -333 758 A c

ATOM 2736 Nl Cr c 27 23 . 847 10. 963 32. 361 1. 00 26.68 A N

ANISOU 2736 Nl Cr c 27 2563 4275 3300 -593 -391 859 A N

ATOM 2737 C2 Cr c 27 23 . 531 11. 196 33. 703 1. 00 26.04 A c

ANISOU 2737 C2 Cr c 27 2539 4051 3303 -494 -391 851 A c

ATOM 2738 02 Cr c 27 23 .627 10. 269 34. 516 1. 00 26.95 A 0

ANISOU 2738 02 Cr c 27 2691 4127 3423 -388 -347 767 A 0

ATOM 2739 N3 Cr c 27 23. 128 12 . 435 34. 075 1. 00 29.06 A N

ANISOU 2739 N3 Cr c 27 2943 4341 3758 -520 -443 932 A N

ATOM 2740 C4 Cr c 27 23.036 13. 409 33. 169 1. 00 28.15 A c

ANISOU 2740 C4 Cr c 27 2796 4263 3635 -638 -504 1025 A c

ATOM 2741 N4 Cr c 27 22 .634 14 . 614 33. 586 1. 00 30.98 A N

ANISOU 2741 N4 Cr c 27 3177 4518 4077 -655 -565 1100 A N

ATOM 2742 C5 Cr c 27 23 . 354 13 . 192 31. 796 1. 00 28.93 A C

ANISOU 2742 C5 Cr c 27 2847 4504 3641 -748 -510 1043 A c

ATOM 2743 C6 Cr c 27 23 . 750 11. 966 31. 440 1. 00 27.94 A c

ANISOU 2743 C6 Cr c 27 2698 4476 3441 -722 -446 956 A c

ATOM 2744 C2* Cr c 27 23 . 130 8. 652 31. 669 1. 00 35.00 A c

ANISOU 2744 C2* cr c 27 3615 5389 4293 - 521 -306 748 A c

ATOM 2745 02* Cr c 27 23 . 533 7 . 318 31.906 1. 00 33. 27 A 0

ANISOU 2745 02* Cr c 27 3396 5206 4040 -437 -255 636 A 0

ATOM 2746 C3* Cr c 27 22.873 8. 933 30. 194 1. 00 36.93 A c

ANISOU 2746 C3* Cr c 27 3822 5733 4478 -655 -331 813 A c

ATOM 2747 03* Cr c 27 22 . 160 7. 874 29. 570 1. 00 41. 14 A 0

ANISOU 2747 03* Cr c 27 4358 6288 4985 -642 -303 784 A 0

ATOM 2748 P Cr c 28 20. 642 8. 107 29. 119 1. 00 40.89 A P 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure C3).txt

ANISOU 2748 P Cr C 28 4355 6168 5013 -674 -344 874 A P

ATOM 2749 OlP Cr C 28 20.181 6. 882 28. .429 1. 00 48. 94 A o

ANISOU 2749 OlP Cr c 28 5371 7237 5987 -663 -309 826 A 0

ATOM 2750 ' 02P Cr c 28 20.567 9. 415 28. .432 1. 00 40. ,80 A o

ANISOU 2750 02 P Cr c 28 4334 6168 5000 -800 -420 985 A o

ATOM 2751 05* Cr c 28 19.865 8. 238 30.511 1. 00 42. 93 A 0

ANISOU 2751 05* Cr c 28 4664 6253 5395 -558 -336 873 A o

ATOM 2752 C5* Cr c 28 19.816 7. 135 31. .408 1. 00 37. ,16 A c

ANISOU 2752 CS* cr c 28 3968 5474 4678 -437 -273 780 A c

ATOM 2753 C4* Cr c 28 19.383 7. 579 32. ,794 1. 00 30. ,70 A c

ANISOU 2753 C4* Cr c 28 3203 4505 3957 -356 -265 784 A c

ATOM 2754 04* Cr c 28 20.303 8. 584 33.290 1. 00 27. ,67 A o

ANISOU 2754 04* Cr c 28 2814 4124 3574 -372 -294 803 A o

ATOM 2755 CI* Cr c 28 19.597 9. 519 34.085 1. 00 28. ,47 A c

ANISOU 2755 CI* Cr c 28 2949 4090 3779 -352 -315 854 A c

ATOM 2756 Nl Cr c 28 19.711 10. 874 33. ,470 1. 00 28. ,22 A N

ANISOU 2756 Nl Cr c 28 2881 4077 3764 -454 -391 950 A N

ATOM 2757 C2 cr c 28 19.589 12. 006 34, ,281 1. 00 29. ,87 A c

ANISOU 2757 C2 Cr c 28 3112 4181 4057 -442 -426 990 A c

ATOM 2758 02 Cr c 28 19.391 11.857 35.492 1. 00 32. ,70 A o

ANISOU 2758 02 Cr c 28 3520 4438 4466 -351 -384 943 A 0

ATOM 2759 N3 Cr c 28 19.692 13. 234 33. .718 1. 00 29. ,13 A N

ANISOU 2759 N3 Cr c 28 2991 4097 3982 -536 -506 1080 A N

ATOM 2760 C4 Cr c 28 19.907 13. 351 32. ,408 1. 00 28. ,57 A c

ANISOU 2760 C4 Cr c 28 2880 4135 3841 -645 -549 1131 A c

ATOM 2761 N4 Cr c 28 20.002 14. 584 31. ,900 1. 00 35. ,62 A N

ANISOU 2761 N4 cr c 28 3759 5026 4750 -745 -637 1224 A N

ATOM 2762 C5 Cr c 28 20.033 12. 209 31. .563 1. 00 25. ,47 A c

ANISOU 2762 C5 Cr c 28 2467 3855 3356 -663 -507 1088 A c

ATOM 2763 C6 Cr c 28 19.930 11. 003 32. .130 1. 00 25. ,63 A c

ANISOU 2763 C6 Cr c 28 2506 3863 3368 -562 -430 996 A c

ATOM 2764 C2* Cr c 28 18.160 9. 019 34. .180 1. 00 32. ,32 A c

ANISOU 2764 C2" Cr c 28 3460 4481 4339 -316 -288 856 A c

ATOM 2765 02* Cr c 28 18.014 8. 176 35. .305 1. 00 38. ,19 A o

ANISOU 2765 02* Cr c 28 4265 5150 5095 -214 -221 778 A o

ATOM 2766 C3* Cr c 28 18.022 8. 253 32. .871 1. 00 34.00 A c

ANISOU 2766 C3* cr c 28 3633 4803 4484 -370 -292 858 A c

ATOM 2767 03* Cr c 28 16.982 7. 287 32. ,950 1. 00 42. ,16 A o

ANISOU 2767 03* Cr c 28 4688 5779 5553 -319 -250 825 A o

ATOM 2768 P Ar c 29 15.538 7. 628 32. ,349 1. 00 37. 93 A P

ANISOU 2768 P Ar c 29 4131 5171 5111 -361 -287 893 A P

ATOM 2769 OlP Ar c 29 14.957 6. 368 31. ,835 1. 00 40.01 A o

ANISOU 2769 OlP Ar c 29 4395 5460 5346 -343 -252 853 A o

ATOM 2770 02 P Ar c 29 15.691 8. 791 31.448 1.00 38.29 A o

ANISOU 2770 02 P Ar c 29 4136 5256 5155 -467 -377 986 A o

ATOM 2771 05* Ar c 29 14.698 8.102 33. ,625 1. 00 38. ,70 A o

ANISOU 2771 05* Ar c 29 4262 5104 5337 -294 -259 885 A o

ATOM 2772 C5* Ar c 29 14.399 7. 182 34. ,668 1. 00 38. ,77 A c

ANISOU 2772 C5* Ar c 29 4327 5045 5358 -204 -173 805 A c

ATOM 2773 C4* Ar c 29 12.928 7. 241 35. ,045 1. 00 39.68 A c

ANISOU 2773 C4* Ar c 29 4443 5030 5603 -182 -146 807 A c

ATOM 2774 04* Ar c 29 12.607 8. 547 35. .586 1. 00 39. ,95 A o

ANISOU 2774 04* Ar c 29 4466 4969 5745 -191 -176 844 A o

ATOM 2775 CI* Ar c 29 11.402 9. 006 35. ,011 1. 00 40. ,15 A c

ANISOU 2775 CI* Ar c 29 4436 4929 5891 -226 -221 889 A c

ATOM 2776 N9 Ar c 29 11.395 10. 466 35. .003 1. 00 42, ,41 A N

ANISOU 2776 N9 Ar c 29 4691 5165 6260 -265 -300 951 A N

ATOM 2777 C8 Ar c 29 11.916 11. 285 34.040 1. 00 41.70 A c

ANISOU 2777 C8 Ar c 29 4566 5141 6138 -345 -406 1034 A c

ATOM 2778 N7 Ar c 29 11.764 12. 563 34, .293 1.00 41 ,22 A N

ANISOU 2778 N7 Ar c 29 4488 5001 6174 -365 -471 1079 A N

ATOM 2779 C5 Ar c 29 11.096 12. 585 35, .506 1. 00 36 .04 A C

ANISOU 2779 C5 Ar c 29 3849 4223 5622 -289 -394 1013 A C 66888-CU2610B-PROV Appendix 0

SAH_riboswitch_structure (3). txt

ATOM 2780 C4 ΑΓ c 29 10.860 11. 301 35. ,958 1. 00 39.59 A C

ANISOU 2780 C4 Ar C 29 4335 4680 6027 -232 -286 936 A c

ATOM 2781 N3 Ar C 29 10.238 10.950 37. ,095 1. 00 38. 99 A N

ANISOU 2781 N3 ΑΓ C 29 4293 4506 6015 -166 -186 860 A N

ATOM 2782 C2 ΑΓ C 29 9.852 12. 028 37. .776 1. 00 38. 92 A C

ANISOU 2782 C2 Ar C 29 4271 4390 6126 -156 -197 858 A c

ATOM 2783 Nl Ar C 29 10.008 13.321 37. ,467 1.00 39. 83 A N

ANISOU 2783 Nl Ar C 29 4347 4481 6306 -196 -299 923 A N

ATOM 2784 C6 Ar C 29 10.638 13. 642 36.318 1. 00 38. 73 A C

ANISOU 2784 C6 Ar C 29 4181 4438 6097 -266 -406 1007 A c

ATOM 2785 N6 Ar C 29 10.797 14. 932 36. .005 1. 00 36. 57 A N

ANISOU 2785 N6 Ar C 29 3877 4135 5882 -314 -516 1078 A N

ATOM 2786 C2* Ar c 29 11.378 8. 394 33. .618 1. 00 39. 39 A c

ANISOU 2786 C2* Ar c 29 4304 4936 5726 -283 -268 923 A c

ATOM 2787 02* Ar c 29 10.051 8. 343 33, .134 1. 00 42. 76 A 0

ANISOU 2787 02* Ar c 29 4689 5292 6265 -298 -294 943 A 0

ATOM 2788 C3* Ar c 29 11.951 7. 007 33. .896 1. 00 42. 96 A c

ANISOU 2788 C3* Ar c 29 4804 5457 6062 -231 -186 847 A c

ATOM 2789 03* Ar c ' 29 10.929 6. 103 34, .299 1. 00 42. 07 A o

ANISOU 2789 03* Ar c 29 4710 5271 6004 -184 -117 795 A o

ATOM 2790 P Gr c 30 11.110 4. 528 34, .079 1.00 45. 98 A P

ANISOU 2790 P Gr c 30 5239 5833 6398 -152 -64 734 A P

ATOM 2791 OlP Gr c 30 11.201 4. 288 32 .622 1.00 47. 61 A o

ANISOU 2791 OIP Gr c 30 5397 6146 6548 -216 -129 776 A o

ATOM 2792 02P Gr c 30 10.068 3.839 34, .870 1. 00 41.19 A o

ANISOU 2792 02P Gr c 30 4667 5120 5864 -102 16 681 A o

ATOM 2793 05* Gr c 30 12.533 4. 228 34, .747 1. 00 39. 55 A o

ANISOU 2793 05* Gr c 30 4481 5079 5468 -Ill -37 686 A o

ATOM 2794 C5* Gr c 30 13.100 2. 922 34 .702 1. 00 38. 36 A c

ANISOU 2794 C5* Gr c 30 4367 4994 5215 -73 -3 621 A c

ATOM 2795 C4* Gr c 30 12.743 2. 132 35, .949 1. 00 32. 55 A c

ANISOU 2795 C4* Gr c 30 3717 4159 4492 -2 75 554 A c

ATOM 2796 04* Gr c 30 11.358 1. 703 35 .884 1. 00 47. 80 A o

ANISOU 2796 04* Gr c 30 5642 6014 6504 -4 113 552 A 0

ATOM 2797 CI* Gr c 30 11.311 0. 323 36.176 1. 00 42. 18 A c

ANISOU 2797 CI* Gr c 30 4993 5298 5736 39 160 488 A c

ATOM 2798 N9 Gr c 30 10.112 -0. 266 35 .590 1. 00 38. 85 A N

ANISOU 2798 N9 Gr c 30 4540 4851 5371 20 176 492 A N

ATOM 2799 C8 Gr c 30 9.992 -0. 918 34 .387 1. 00 37. 81 A c

ANISOU 2799 C8 Gr c 30 4362 4801 5203 -5 138 502 A c

ATOM 2800 N7 Gr c 30 8.781 -1. 338 34 .145 1. 00 37. 19 A N

ANISOU 2800 N7 Gr c 30 4266 4666 5198 -17 159 504 A N

ATOM 2801 C5 Gr c 30 8.051 -0. 938 35 .259 1. 00 39. 32 A c

ANISOU 2801 C5 Gr c 30 4565 4813 5563 0 223 490 A c

ATOM 2802 C4 Gr c 30 8.860 -0. 279 36 .153 1.00 37.75 A c

ANISOU 2802 C4 Gr c 30 4411 4598 5337 22 235 482 A c

ATOM 2803 N3 Gr c 30 8.535 0. 261 37.349 1.00 35. ,47 A N

ANISOU 2803 N3 Gr c 30 4165 4204 5109 39 294 463 A N

ATOM 2804 C2 Gr c 30 7.253 0. 098 37 .631 1. ,00 33. 16 A C

ANISOU 2804 C2 Gr c 30 3861 3819 4918 30 354 444 A C

ATOM 2805 N2 Gr c 30 6.771 0. 579 38 .784 1. .00 31. 86 A N

ANISOU 2805 N2 Gr c 30 3734 3548 4821 38 428 413 A N

ATOM 2806 Nl Gr c 30 6.362 -0. 545 36 .80S 1. ,00 34. 65 A N

ANISOU 2806 Nl Gr c 30 3999 4014 5150 10 346 450 A N

ATOM 2807 C6 Gr c 30 6.681 -1. 108 35.570 1. .00 38. .78 A C

ANISOU 2807 C6 Gr c 30 4485 4641 5609 -5 277 475 A C

ATOM 2808 06 Gr c 30 5.801 -1. 667 34.901 1. .00 36.28 A 0

ANISOU 2808 06 Gr c 30 4128 4317 5339 -24 271 479 A o

ATOM 2809 C2* Gr c 30 12.621 -0. 215 35 .624 1. ,00 33. ,87 A C

ANISOU 2809 C2* Gr c 30 3936 4369 4562 49 118 463 A c

ATOM 2810 02* Gr c 30 12.885 -1. 500 36.150 1. .00 40. .53 A o

ANISOU 2810 02* Gr c 30 4857 5199 5344 104 151 390 A o

ATOM 2811 C3* Gr c 30 13.553 0. 859 36 .171 1. .00 33. .24 A C 66888-CU2610B-PROV Appendix D

SAH_r boswitch_structure (3).txt

ANISOU 2811 C3* Gr C 30 3861 4295 4474 49 94 481 A C

ATOM 2812 03* Gr C 30 13.748 0. 698 37. 565 1. 00 36. 45 A 0

ANISOU 2812 03* Gr C 30 4363 4609 4876 103 138 436 A 0

ATOM 2813 P Gr C 31 15.019 -0. 079 38. 144 1. 00 44. 18 A P

ANISOU 2813 P Gr C 31 5412 5618 5756 159 126 368 A P

ATOM 2814 OlP Gr C 31 14.S38 -1. 295 38. 837 1. 00 43. 78 A 0

ANISOU 2814 01P Gr c 31 5458 5491 5686 202 172 312 A 0

ATOM 2815 02P Gr c 31 16.029 -0. 184 37. 069 1. 00 47. 28 A 0

ANISOU 2815 02P Gr c 31 5728 6153 6085 141 69 364 A 0

ATOM 2816 05* Gr c 31 15.559 0. 960 39.231 1. ,00 41. 46 A 0

ANISOU 2816 05* Gr c 31 5113 5211 5428 171 122 379 A 0

ATOM 2817 C5* Gr c 31 16.071 0. 509 40.474 1.00 38. 73 A C

ANISOU 2817 C5* Gr c 31 4883 4792 5040 224 136 325 A c

ATOM 2818 C4* Gr c 31 15.907 . 1. 608 41.506 1.00 39.90 A c

ANISOU 2818 C4* · Gr c 31 5078 4846 5237 219 158 348 A c

ATOM 2819 04* Gr c 31 16.410 2. 847 40. 943 1. .00 45. 48 A 0

ANISOU 2819 04* Gr c 31 5692 5616 5972 183 108 403 A 0

ATOM 2820 Cl* Gr c 31 15.407 3. 840 41. 002 1. 00 40. 71 A c

ANISOU 2820 CI* Gr c 31 5055 4948 5465 147 134 451 A c

ATOM 2821 N9 Gr c 31 15.528 4. 712 39. 839 1. ,00 39. 96 A N

ANISOU 2821 N9 Gr c 31 4844 4939 5401 93 75 517 A N

ATOM 2822 C8 Gr c 31 15.532 4. 347 38.514 1. ,00 38. 29 A C

ANISOU 2822 C8 Gr c 31 4551 4833 5164 56 41 540 A C

ATOM 2823 N7 Gr c 31 15.656 5. 359 37. 700 1. .00 38. 38 A N

ANISOU 2823 N7 Gr c 31 4483 4898 5202 -3 -15 606 A N

ATOM 2824 C5 Gr c 31 15.740 6. 464 38. 538 1. .00 36. 49 A C

ANISOU 2824 C5 Gr c 31 4266 4581 5017 -0 -22 628 A C

ATOM 2825 C4 Gr c 31 15.662 6. 080 39.856 1.00 37. 18 A C

ANISOU 2825 C4 Gr c 31 4450 4572 5103 59 37 571 A C

ATOM 2826 N3 Gr c 31 15.706 6. 855 40. 966 1. .00 38. 05 A N

ANISOU 2826 N3 Gr c 31 4616 4589 5251 78 52 565 A N

ATOM 2827 C2 Gr c 31 15.842 8. 139 40. 665 1. .00 35. 71 A C

ANISOU 2827 C2 Gr c 31 4260 4299 5008 38 -1 625 A C

ATOM 2828 N2 Gr c 31 15.903 9. 046 41. 650 1. .00 34. 24 A N

ANISOU 2828 N2 Gr c 31 4116 4025 4867 50 4 625 A N

ATOM 2829 Nl Gr c 31 15.928 8.621 39. 381 1. .00 33. 74 A N

ANISOU 2829 Nl Gr c 31 3913 4138 4767 -24 -68 689 A N

ATOM 2830 C6 Gr c 31 15.885 7. 838 38. 230 1. .00 34. 53 A C

ANISOU 2830 C6 Gr c 31 3964 4337 4818 -51 -82 696 A C

ATOM 2831 06 Gr c 31 15.972 8. 373 37. 116 1. .00 39. 96 A 0

ANISOU 2831 06 Gr c 31 4578 5099 5506 -119 -144 758 A 0

ATOM 2832 C2* Gr c 31 14.083 3. 093 41.066 1. .00 39. .74 A C

ANISOU 2832 C2* Gr c 31 4954 4759 5386 147 204 431 A c

ATOM 2833 02* Gr c 31 13.111 3. 903 41.695 1.00 34. ,70 A 0

ANISOU 2833 02* Gr c 31 4322 4014 4846 132 254 442 A 0

ATOM 2834 C3* Gr c 31 14.465 1. 889 41. ,917 1. .00 36. 09 A c

ANISOU 2834 C3* Gr c 31 4612 4259 4839 196 234 363 A c

ATOM 2835 03* Gr c 31 14.395 2. 208 43. 301 1, .00 35. ,32 A 0

ANISOU 2835 03* Gr c 31 4625 4050 4746 212 278 338 A 0

ATOM 2836 P Cr c 32 14.089 1. ,064 44. ,376 1, .00 37. .46 A P

ANISOU 2836 P Cr c 32 5045 4226 4960 237 339 276 A P

ATOM 2837 OlP Cr c 32 14.632 1. ,512 45. ,678 1 .00 44. .49 A 0

ANISOU 2837 OlP Cr c 32 6052 5036 5817 252 345 255 A 0

ATOM 2838 02P Cr c 32 14.517 -0. 230 43. ,800 1, .00 41.15 A 0

ANISOU 2838 02P Cr c 32 5521 4759 5357 263 302 248 A 0

ATOM 2839 05* Cr c 32 12.492 1. .063 44. ,451 1 .00 43. .48 A 0

ANISOU 2839 05* Cr c 32 5793 4916 5812 201 436 274 A 0

ATOM 2840 C5* Cr c 32 11.793 2. ,206 44. ,928 1 .00 35. .50 A c

ANISOU 2840 C5* Cr c 32 4758 3834 4896 175 486 287 A c

ATOM 2841 C4* Cr c 32 10.304 2. ,037 44. ,698 1 .00 33, .70 A c

ANISOU 2841 C4* · Cr c 32 4480 3558 4767 144 566 277 A c

ATOM 2842 04* Cr c 32 10.000 2. ,295 43. ,305 1.00 35.46 A 0

ANISOU 2842 04* Cr c 32 4556 3860 5057 128 508 327 A 0 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure C3) . txt

ATOM 2843 Cl* Cr C 32 9.074 1. 336 42. 830 1. 00 39. 16 A c

ANISOU 2843 Cl* Cr c 32 5003 4326 5549 116 547 311 A C

ATOM 2844 Nl Cr c 32 9.763 0. 484 41. 819 1. 00 40. 23 A N

ANISOU 2844 Nl Cr c 32 5114 4572 5600 130 474 327 A N

ATOM 2845 C2 Cr c 32 9.019 -0. 404 41. 036 1. 00 39. 07 A C

ANISOU 2845 C2 Cr c 32 4927 4449 5471 118 483 324 A C

ATOM 2846 02 Cr c 32 7.795 -0. 469 41. 196 1. 00 39. , 14 A 0

ANISOU 2846 02 Cr c 32 4916 4385 5570 96 551 309 A 0

ATOM 2847 N3 Cr c 32 9.663 -1. 169 40. 120 1.00 40. , 79 A N

ANISOU 2847 N3 Cr c 32 5122 4767 5610 131 419 331 A N

ATOM 2848 C4 Cr c 32 10.985 -1. 068 39. 977 1. 00 39. , 04 A C

ANISOU 2848 C4 Cr c 32 4909 4622 5301 153 354 334 A C

ATOM 2849 N4 Cr c 32 11.575 -1. 842 39. 061 1. 00 43. 54 A N

ANISOU 2849 N4 Cr c 32 5448 5292 5801 164 301 327 A N

ATOM 2850 C5 Cr c 32 11.760 -0. 169 40. 766 1. 00 42 . 02 A C

ANISOU 2850 C5 Cr c 32 5322 4976 5665 165 342 339 A C

ATOM 2851 C6 Cr c 32 11. 114 0. 580 41. 664 1. 00 39. 74 A C

ANISOU 2851 C6 Cr c 32 5064 4586 5449 154 400 338 A C

ATOM 2852 C2* Cr c 32 8. 569 0. 568 44. 046 1. 00 38. , 18 A C

ANISOU 2852 C2* Cr c 32 5011 4103 5392 115 653 246 A c

ATOM 2853 02* Cr c 32 7 .437 1. 216 44. 592 1.00 38. 29 A 0

ANISOU 2853 02* Cr c 32 5001 4025 5524 85 742 222 A 0

ATOM 2854 C3* cr c 32 9. 780 0. 635 44. 970 1. 00 38.08 A c

ANISOU 2854 C3* Cr c 32 5119 4080 5270 143 628 231 A c

ATOM 2855 03* cr c 32 9.406 0. 503 46. 336 1. 00 38.68 A 0

ANISOU 2855 03* Cr c 32 5328 4045 5323 129 722 180 A 0

ATOM 2856 P Ur c 33 9.655 -0. 881 47. 098 1. 00 34. 36 A P

ANISOU 2856 P Ur c 33 4950 3455 4649 134 748 135 A P

ATOM 2857 OlP Ur c 33 9.468 -0. 645 48. 547 1. 00 54.09 A 0

ANISOU 2857 OlP Ur c 33 7592 5843 7116 108 832 93 A 0

ATOM 2858 02 P ur c 33 10.922 -1. 457 46. 598 1. 00 32 . 21 A 0

ANISOU 2858 02P Ur c 33 4690 3265 4283 181 633 150 A 0

ATOM 2859 05* Ur c 33 8.455 -1. 794 46. 570 1.00 33 . 35 A 0

ANISOU 2859 05* Ur c 33 4783 3320 4567 107 810 119 A 0

ATOM 2860 C5* Ur c 33 7. 113 - 1. 359 46. 733 1. 00 33 . , 24 A c

ANISOU 2860 C5* ur c 33 4712 3245 4673 63 916 99 A c

ATOM 2861 C4* Ur c 33 6. 182 -2 . 201 45. 884 1. 00 34. 28 A c

ANISOU 2861 C4* Ur c 33 4771 3398 4856 46 936 97 A c

ATOM 2862 04* ur c 33 6.422 -1. 939 44. 479 1. 00 34. . 17 A 0

ANISOU 2862 04* Ur c 33 4610 3486 4887 70 834 152 A 0

ATOM 2863 Cl* Ur c 33 6.215 -3. 129 43. 737 1. 00 37. . 37 A c

ANISOU 2863 Cl* Ur c 33 5007 3934 5258 73 811 152 A c

ATOM 2864 Nl Ur c 33 7.482 -3. 495 43. 035 1. 00 39. , 57 A N

ANISOU 2864 Nl Ur c 33 5283 4315 5438 115 696 179 A N

ATOM 2865 C2 Ur c 33 7.425 -4. 331 41.940 1.00 38. . 34 A c

ANISOU 2865 C2 Ur c 33 5071 4232 5266 123 646 190 A c

ATOM 2866 02 ur c 33 6. 386 -4. 796 41. 507 1.00 38. .67 A 0

ANISOU 2866 02 Ur c 33 5068 4256 5370 98 683 186 A 0

ATOM 2867 N3 Ur c 33 8.639 -4. 609 41. 362 1. 00 38. .97 A N

ANISOU 2867 N3 Ur c 33 5144 4405 5257 160 551 201 A N

ATOM 2868 C4 Ur c 33 9.878 -4. 144 41. 762 1 . 00 40. .00 A c

ANISOU 2868 C4 Ur c 33 5312 4563 5322 190 499 202 A c

ATOM 2869 04 Ur c 33 10.882 -4. 480 41. 143 1. 00 46. , 21 A 0

ANISOU 2869 04 Ur c 33 6075 5439 6042 219 420 200 A 0

ATOM 2870 C5 Ur c 33 9.856 - 3. 277 42 . 911 1.00 39. .02 A c

ANISOU 2870 C5 Ur c 33 5251 4356 5220 181 548 197 A c

ATOM 2871 C6 Ur c 33 8.684 -2 . 992 43 . 491 1. 00 35. 79 A c

ANISOU 2871 C6 Ur c 33 4854 3856 4890 144 645 186 A c

ATOM 2872 C2* Ur c 33 5. 740 -4 . 189 44. 727 1. 00 31. . 38 A c

ANISOU 2872 C2* Ur c 33 4393 3091 4440 49 903 97 A c

ATOM 2873 02* Ur c 33 4. 329 -4 . 187 44. 801 1. 00 35. .73 A 0

ANISOU 2873 02* Ur c 33 4892 3579 5103 2 1005 70 A 0

ATOM 2874 C3* Ur c 33 6. 386 -3. 701 46. 017 1. 00 29. .83 A c 66888-CU2610B-PROV Appendix D

SAH_r boswitch_structure C3) . txt

ANISOU 2874 C3* Ur C 33 4325 2833 4176 50 932 75 A C

ATOM 2875 03* Ur C 33 5.711 -4. 195 47. ,163 1. ,00 30. ,16 A 0

ANISOU 2875 03* Ur C 33 4499 2772 4189 3 1048 23 A 0

ATOM 2876 P Cr C 34 6.360 -5. 394 48. .000 1. .00 40. ,67 A P

ANISOU 2876 P Cr C 34 6036 4060 5358 2 1034 -2 A P

ATOM 2877 OlP Cr c 34 5.640 -5.490 49. 288 1. 00 38. 42 A 0

ANISOU 2877 OlP Cr c 34 5887 3663 5050 -66 1167 -53 A 0

ATOM 2878 02P Cr c 34. 7.831 -5. 224 47. 982 1. 00 36. 90 A 0

ANISOU 2878 02P Cr c 34 5597 3630 4795 61 911 22 A 0

ATOM 2879 05* Cr c 34 6.006 -6. 670 47. 106 1. 00 32. 12 A 0

ANISOU 2879 05* Cr c 34 4924 3017 4264 8 1002 1 A 0

ATOM 2880 C5* Cr c 34 4.650 -6. 966 46. 818 1. 00 32. 84 A C

ANISOU 2880 C5* Cr c 34 4948 3081 4447 -40 1094 -16 A C

ATOM 2881 C4* Cr c 34 4.553 -7. 875 45. 610 1. 00 34. 04 A C

ANISOU 2881 C4* Cr c 34 5024 3304 4607 -15 1023 4 A c

ATOM 2882 04* Cr c 34 5.110 -7. 204 44. 452 1. 00 37. 44 A 0

ANISOU 2882 04* Cr c 34 5304 3839 5083 33 922 50 A 0

ATOM 2883 Cl* Cr c 34 5.698 -8. 165 43. 595 1. 00 42. 36 A c

ANISOU 2883 CI* Cr c 34 5921 4535 5640 71 826 61 A c

ATOM 2884 C2* Cr c 34 5.443 -9. 526 44. 230 1.00 38. ,93 A c

ANISOU 2884 C2* Cr c 34 5637 4031 5125 51 859 22 A c

ATOM 2885 02* Cr c 34 4.230 -10. 071 43. 755 1. 00 42. 14 A 0

ANISOU 2885 02* Cr c 34 5987 4421 5604 12 916 15 A 0

ATOM 2886 C3* Cr c 34 5.356 -9. 161 45. 704 1. 00 34. ,83 A c

ANISOU 2886 C3* Cr c 34 5255 3408 4569 12 947 -5 A c

ATOM 2887 03* Cr c 34 4.639 -10. 144 46.439 1.00 42. 54 A 0

ANISOU 2887 03* Cr c 34 6364 4296 5502 -43 1026 -40 A 0

ATOM 2888 Nl Cr c 34 7.148 -7. 859 43. 436 1. 00 40. 27 A N

ANISOU 2888 Nl cr c 34 5663 4339 5300 126 721 77 A N

ATOM 2889 C2 Cr c 34 7.858 -8.444 42. 383 1. 00 43. 95 A c

ANISOU 2889 C2 Cr c 34 6073 4902 5722 168 621 85 A c

ATOM 2890 N3 Cr c 34 9.177 -8. 164 42. 243 1. 00 47. 42 A N

ANISOU 2890 N3 Cr c 34 6508 5406 6102 213 534 88 A N

ATOM 2891 C4 Cr c 34 9.778 -7. 341 43.103 1. 00 44. 50 A C

ANISOU 2891 C4 Cr c 34 6190 5003 5714 220 536 91 A c

ATOM 2892 C5 Cr c 34 9.071 -6. 734 44. 183 1. 00 39. 79 A c

ANISOU 2892 C5 Cr c 34 5659 4305 5155 180 632 87 A c

ATOM · 2893 C6 Cr c 34 7.771 -7. 019 44. 311 1. 00 40. 87 A c

ANISOU 2893 C6 Cr c 34 5796 4382 5351 133 726 77 A c

ATOM 2894 02 Cr c 34 7.264 -9. 202 41.608 1. 00 49. 35 A 0

ANISOU 2894 02 Cr c 34 6712 5612 6428 160 616 83 A 0

ATOM 2895 N4 Cr c 34 11.080 -7. 094 42. 924 1. 00 46. 55 A N

ANISOU 2895 N4 Cr c 34 6435 5328 5923 264 448 91 A N

ATOM 2896 P Gr c 35 5.433 -11. 256 47. 275 1. 00 29. 34 A P

ANISOU 2896 P Gr c 35 4908 2566 3673 -38 973 -60 A P

ATOM 2897 OlP Gr c 35 4.632 -11. 587 48. 475 1. 00 40. 51 A 0

ANISOU 2897 oip Gr c 35 6476 3865 5050 -126 1097 -93 A 0

ATOM 2898 02P Gr c 35 6.832 -10. 795 47. 420 1. 00 30. 20 A 0

ANISOU 2898 02P Gr c 35 5045 2709 3719 25 865 -46 A 0

ATOM 2899 05* Gr c 35 5.438 -12. 514 46.288 1.00 37.01 A 0

ANISOU 2899 05* Gr c 35 5851 3584 4627 -8 893 -57 A 0

ATOM 2900 C5* Gr c 35 6.214 -12. 434 45. 109 1. 00 35. 96 A C

ANISOU 2900 C5* Gr c 35 5589 3563 4510 66 778 -36 A c

ATOM 2901 C4* Gr c 35 6.210 -13. 720 44. 315 1. 00 41.72 A c

ANISOU 2901 C4* Gr c 35 6316 4324 5212 89 709 -47 A c

ATOM 2902 04* Gr c 35 7.134 -13. 544 43. 218 1.00 43. 44 A 0

ANISOU 2902 04* Gr c 35 6413 4659 5432 159 600 -36 A 0

ATOM 2903 Cl* Gr c 35 8.421 -13.944 43. 654 1.00 32. 58 A c

ANISOU 2903 Cl* Gr c 35 5139 3277 3962 212 502 -60 A c

ATOM 2904 N9 Gr c 35 9.327 -12. 801 43. 590 1. 00 35. 73 A N

ANISOU 2904 N9 Gr c 35 5467 3738 4372 247 466 -44 A N

ATOM 2905 C8 Gr c 35 9.230 -11. 613 44. 276 1. 00 31. 53 A C

ANISOU 2905 C8 Gr c 35 4936 3175 3869 220 528 -22 A C 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) . txt

ATOM 2906 N7 Gr C 35 10.198 -10.780 44.010 1. 00 37 .94 A N

ANISOU 2906 N7 Gr C 35 5676 4057 4684 260 468 -9 A N

ATOM 2907 C5 Gr C 35 10.988 -11.456 43 .088 1.00 41.76 A C

ANISOU 2907 C5 Gr c 35 6103 4627 5138 313 368 -29 A C

ATOM 2908 C4 Gr c 35 10.463 -12.701 42 .822 1. 00 40 .26 A c

ANISOU 2908 C4 Gr c 35 5955 4413 4929 309 364 -52 A c

ATOM 2909 N3 Gr c 35 10.937 -13.655 41 .985 1. 00 43 .77 A N

ANISOU 2909 N3 Gr c 35 6365 4918 5347 353 282 -83 A N

ATOM 2910 C2 Gr c 35 12.052 -13.270 41 .380 1. 00 45 .41 A C

ANISOU 2910 C2 Gr c 35 6482 5225 5546 401 206 -96 A C

ATOM 2911 N2 Gr c 35 12.651 -14.101 40 .515 1. 00 48 .70 A N

ANISOU 2911 N2 Gr c 35 6849 5715 5939 447 127 139 A N

ATOM 2912 Nl Gr c 35 12.653 -12.050 41.579 1. 00 43 .36 A N

ANISOU 2912 Nl Gr c 35 6174 5000 5302 404 206 -72 A N

ATOM 2913 C6 Gr c 35 12.179 -11.057 42 .435 1. 00 41 .07 A C

ANISOU 2913 C6 Gr c 35 5923 4643 5040 363 281 -34 A C

ATOM 2914 06 Gr c 35 12.796 -9.988 42 .544 1. 00 41 .26 A o

ANISOU 2914 06 Gr c 35 5898 4701 5076 370 268 -15 A o

ATOM 2915 C2* Gr c 35 8.255 -14.508 45 .064 1. 00 30 .72 A C

ANISOU 2915 C2* Gr c 35 5114 2906 3652 172 537 -80 A C

ATOM 2916 02* Gr c 35 9.124 -15.605 45 .259 1. 00 3S .33 A o

ANISOU 2916 02* Gr c 35 5816 3461 4149 217 423 111 A o

ATOM 2917 C3* Gr c 35 6.787 -14.913 45 .050 1. 00 38 .42 A c

ANISOU 2917 C3* Gr c 35 6089 3833 4676 99 648 -77 A c

ATOM 2918 03* Gr c 35 6.577 -16.089 44 .281 1. 00 41 .35 A o

ANISOU 2918 03* Gr c 35 6447 4226 5040 114 597 -90 A o

ATOM 2919 P Cr c 36 6.580 -17.526 44 .985 1. 00 31 .24 A P

ANISOU 2919 P Cr c 36 5365 2842 3663 95 560 118 A P

ATOM 2920 OlP Cr c 36 5.185 -18.014 45 .033 1. 00 35 .85 A o

ANISOU 2920 OlP Cr c 36 5962 3373 4286 15 667 116 A o

ATOM 2921 02 P Cr c 36 7.364 -17.418 46 .234 1. 00 28 .96 A o

ANISOU 2921 02 P Cr c 36 5250 2470 3284 93 529 128 A o

ATOM 2922 05* Cr c 36 7.406 -18.428 43 .956 1. 00 35 .47 A o

ANISOU 2922 05* Cr c 36 5849 3450 4177 178 417 141 A o

ATOM 2923 C5* Cr c 36 8.686 -18.007 43 .509 1. 00 29 .65 A c

ANISOU 2923 C5* Cr c 36 5038 2797 3430 259 316 153 A c

ATOM 2924 C4* Cr c 36 9.441 -19.171 42 .899 1. 00 35 .52 A c

ANISOU 2924 C4* Cr c 36 5792 3568 4136 327 185 198 A c

ATOM 2925 04* Cr c 36 9.797 -20.112 43 .943 1.00 31 .79 A o

ANISOU 2925 04* Cr c 36 5526 2970 3581 326 120 224 A o

ATOM 2926 C3* Cr c 36 8.647 -19.973 41 .880 1. 00 39 .70 A c

ANISOU 2926 C3* Cr c 36 6246 4136 4702 317 194 203 A c

ATOM 2927 03* Cr c 36 8.828 -19.418 40 .583 1. 00 48 .66 A o

ANISOU 2927 03* Cr c 36 7187 5411 5892 349 183 198 A o

ATOM 2928 C2* Cr c 36 9.292 -21.350 41 .995 1. 00 38 .08 A c

ANISOU 2928 C2* Cr c 36 6155 3879 4433 365 71 255 A c

ATOM 2929 02* Cr c 36 10.495 -21.447 41 .259 1. 00 42 .44 A o

ANISOU 2929 02* Cr c 36 6618 4523 4983 453 -40 302 A o

ATOM 2930 CI* Cr c 36 9.586 -21.435 43 .490 1. 00 32 .89 A c

ANISOU 2930 CI* Cr c 36 5703 3089 3707 340 58 253 A c

ATOM 2931 Nl Cr c 36 8.482 -22.025 44 -299 1. 00 30 .68 A N

ANISOU 2931 Nl Cr c 36 5575 2687 3395 249 135 233 A N

ATOM 2932 C2 Cr c 36 8.119 -23.363 44 .113 1. 00 27 .30 A c

ANISOU 2932 C2 Cr c 36 5224 2205 2943 241 84 253 A c

ATOM 2933 N3 Cr c 36 7.116 -23.879 44 .862 1.00 22 .33 A N

ANISOU 2933 N3 Cr c 36 4735 1467 2282 . 146 160 234 A N

ATOM 2934 C4 Cr c 36 6.492 -23.118 .45 .760 1. 00 21 .30 A C

ANISOU 2934 C4 Cr c 36 4664 1285 2144 62 289 204 A C

ATOM 2935 C5 Cr c 36 6.847 -21.753 45 .967 1. 00 23 .24 A C

ANISOU 2935 cs Cr c 36 4830 1582 2418 76 342 188 A c

ATOM 2936 C6 Cr c 36 7.839 -21.254 45 .222 1.00 28 .40 A c

ANISOU 2936 C6 Cr c 36 5349 2339 3102 169 258 199 A c

ATOM 2937 02 Cr c 36 8.718 -24.042 43 .272 1. 00 34.68 A o 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure C3) .txt

ANISOU 2937 02 Cr C 36 6097 3194 3887 316 -26 293 A o

ATOM 2938 N4 Cr C 36 5.508 -23. 674 46. 473 1. 00 19 .15 A N

ANISOU 2938 N4 Cr C 36 4530 910 1838 -40 373 193 A N

ATOM 2939 P Cr C 37 7.574 -19. 200 39. 613 1. 00 55.08 A P

ANISOU 2939 P Cr C 37 7867 6277 6786 300 262 162 A P

ATOM 2940 OlP cr C 37 7.972 -18.242 38.558 1.00 66 .32 A o

ANISOU 2940 OIP Cr c 37 9116 7832 8250 322 248 144 A o

ATOM 2941 02P Cr c 37 6.390 -18. 920 40. 455 1. 00 49 .94 A o

ANISOU 2941 02P Cr c 37 7278 5528 6169 221 380 130 A o

ATOM 2942 05* Cr c 37 7.377 -20. 644 38. 955 1. 00 45 .78 A o

ANISOU 2942 05* Cr c 37 6711 5097 5588 319 199 199 A o

ATOM 2943 C5* Cr c 37 8.422 -21. 252 38.207 1. 00 54, .00 A C

ANISOU 2943 C5* Cr c 37 7712 6212 6593 394 86 251 A c

ATOM 2944 C4* Cr c 37 8.095 -22. 710 37.948 1. 00 51, .87 A c

ANISOU 2944 C4* Cr c 37 7510 5897 6303 404 33 289 A c

ATOM 2945 04* Cr c 37 8.256 -23.469 39. 173 1. 00 45 .70 A o

ANISOU 2945 04* Cr c 37 6921 · 4980 5464 401 -1 307 A o

ATOM 2946 C3* Cr c 37 6.657 -22. 969 37. 524 1. 00 47.25 A c

ANISOU 2946 C3* Cr c 37 6891 5292 5769 337 109 253 A c

ATOM 2947 03* Cr c 37 6.514 -22.825 36. 120 1. 00 61 .75 A o

ANISOU 2947 03* Cr c 37 8570 7247 7645 349 95 252 A o

ATOM 2948 C2* Cr c 37 6.472 -24. 411 37. 973 1. 00 42 .71 A c

ANISOU 2948 C2* Cr c 37 6464 4613 5149 338 57 287 A c

ATOM 2949 02* Cr c 37 7.138 -25. 328 37. 128 1. 00 43 .24 A o

ANISOU 2949 02* Cr c 37 6501 4733 5194 405 -53 346 A o

ATOM 2950 CI* Cr c 37 7.165 -24. 356 39. 329 1. 00 38, .40 A c

ANISOU 2950 CI* Cr c 37 6076 3972 4543 345 34 295 A c

ATOM 2951 Nl Cr c 37 6.294 -23. 846 40.424 1. 00 40, .36 A N

ANISOU 2951 Nl Cr c 37 6416 4125 4795 258 151 248 A N

ATOM 2952 C2 Cr c 37 5.335 -24. 686 40. 999 1. 00 38 .39 A c

ANISOU 2952 C2 Cr c 37 6292 3765 4529 188 195 240 A c

ATOM 2953 N3 cr c 37 ^•4.552 -24. 202 41. 997 1. 00 33 .71 A N

ANISOU 2953 N3 Cr c 37 5778 3092 3939 100 315 208 A N

ATOM 2954 C4 Cr c 37 4.705 -22. 944 42.416 1. 00 32 .68 A C

ANISOU 2954 C4 Cr c 37 5603 2985 3829 90 384 186 A C

ATOM 2955 C5 cr c 37 5.678 -22.074 41.843 1. 00 37, .68 A C

ANISOU 2955 C5 Cr c 37 6111 3725 4480 166 330 188 A C

ATOM 2956 C6 Cr c 37 6.441 -22. 563 40. 862 1. 00 43 .71 A c

ANISOU 2956 C6 Cr c 37 6799 4570 5237 244 218 218 A c

ATOM 2957 02 Cr c 37 5.225 -25. 846 40. 581 1. 00 39 .58 A o

ANISOU 2957 02 Cr c 37 6480 3895 4665 203 126 266 A o

ATOM 2958 N4 Cr c 37 3.913 -22. 511 43.402 1.00 36 .89 A N

ANISOU 2958 N4 Cr c 37 6214 3439 4365 2 509 167 A N

ATOM 2959 P Cr c 38 5.252 -22. 025 35. 552 1. 00 55 .14 A P

ANISOU 2959 P Cr c 38 7616 6439 6896 280 188 189 A P

ATOM 2960 OlP Cr c 38 5.617 -21.487 34. 223 1. 00 66 .61 A o

ANISOU 2960 OlP Cr c 38 8915 8030 8365 299 151 184 A o

ATOM 2961 02P Cr c 38 4.784 -21.109 36. 616 1. 00 58 .08 A o

ANISOU 2961 02P Cr c 38 8028 6739 7301 232 283 149 A o

ATOM 2962 05* Cr c 38 4.152 -23. 172 35. 369 1. 00 37.99 A o

ANISOU 2962 05* Cr c 38 5489 4199 4745 243 199 194 A o

ATOM 2963 C5* Cr c 38 4.343 -24. 195 34. 400 1. 00 48 .38 A c

ANISOU 2963 C5* Cr c 38 6781 5563 6038 280 116 235 A c

ATOM 2964 C4* Cr c 38 3.446 -25. 385 34. 686 1. 00 44 .80 A c

ANISOU 2964 C4* cr c 38 6425 5007 5588 245 122 243 A c

ATOM 2965 04* Cr c 38 3.694 -25. 842 36. 040 1. 00 31 .75 A o

ANISOU 2965 04* Cr c 38 4945 3238 3882 239 125 257 _, A o

ATOM 2966 C3* Cr c 38 1.949 -25. 105 34. 643 1. 00 48 .41 A c

ANISOU 2966 C3* Cr c 38 6837 5422 . 6135 163 219 194 A c

ATOM 2967 03* Cr c 38 1.447 -25. 216 33. 313 1. 00 42 .22 A o

ANISOU 2967 03* Cr c 38 5929 4714 5400 160 191 186 A o

ATOM 2968 C2* Cr c 38 1.408 -26. 206 35. 550 1. 00 47 .50 A c

ANISOU 2968 C2* Cr c 38 6878 5176 5992 125 237 209 A c 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure C3) .txt

ATOM 2969 02* Cr C 38 1. 312 -27.456 34. 896 1. .00 44 . .23 A o

ANISOU 2969 02* Cr C 38 6489 4759 5559 146 158 -241 A o

ATOM 2970 CI* Cr C 38 2 .479 -26.259 36. 635 1. .00 43 . , 57 A C

ANISOU 2970 CI* Cr C 38 6517 4629 5408 160 202 -232 A C

ATOM 2971 Nl Cr C 38 2 . 179 -25. 381 37.807 1. .00 47 . , 54 A N

AN XSOU 2971 Nl Cr C 38 7076 5067 5920 104 308 -200 A N

ATOM 2972 C2 Cr C 38 1.299 -25.830 38.800 1. ,00 41 . , 31 A C

ANISOU 2972 C2 Cr C 38 6414 4156 5126 22 387 -191 A c

ATOM 2973 N3 Cr C 38 1.034 -25.022 39.856 1. 00 37. 33 A N

ANISOU 2973 N3 Cr C 38 5960 3596 4625 -34 492 - 172 A N

ATOM 2974 C4 Cr c 38 1.607 -23.819 39.938 1. 00 38. 55 A C

ANISOU 2974 C4 Cr c 38 6044 3808 4794 -3 509 -159 A c

ATOM 2975 C5 Cr c 38 2 . 505 -23. 344 38.936 1. 00 41 . 13 A c

ANISOU 2975 CS Cr c 38 6242 4257 5129 79 423 -161 A c

ATOM 2976 C6 Cr c 38 2 . 759 -24. 150 37. 900 1. 00 44 . 51 A c

ANISOU 2976 C6 Cr c 38 6622 4743 5548 127 329 -184 A c

ATOM 2977 02 Cr c 38 0.786 -26.950 38. 693 1. 00 38. 38 A o

ANISOU 2977 02 Cr c 38 6108 3731 4744 -3 363 -204 A o

ATOM 2978 N4 Cr c 38 . 1. 314 -23.059 40.999 1. 00 34 . 90 A N

ANISOU 2978 N4 Cr c 38 5636 3286 4336 - 59 613 -146 A N

ATOM 2979 P Ar c 43 -0.034 -11. 687 32. 230 1. 00 65 . 09 A P

ANISOU 2979 P Ar c 43 7894 7834 9004 -46 407 246 A P

ATOM 2980 OlP Ar c 43 -0.723 -12 . 568 31.255 1. 00 62 . 82 A o

ANISOU 2980 DIP Ar c 43 7574 7559 8737 -64 363 248 A 0

ATOM 2981 02P Ar c 43 0. 274 -10.261 31.968 1.00 71. 40 A o

ANISOU 2981 02P Ar c 43 8618 8663 9846 -57 367 296 A o

ATOM 2982 05* Ar c 43 -0. 571 -11.912 33. 723 1. 00 61. 21 A o

ANISOU 2982 05* Ar c 43 7479 7226 8552 -49 531 200 A o

ATOM 2983 C5* Ar c 43 -0.474 -10.894 34. 709 1. 00 60. 21 A c

ANISOU 2983 C5* Ar c 43 7360 7050 8466 -52 593 198 A c

ATOM 2984 C4* Ar c 43 -1. 106 -11.366 36.007 1. 00 56. 78 A c

ANISOU 2984 C4* Ar c 43 7011 6508 8054 -71 716 145 A c

ATOM 2985 04* Ar c 43 -0.232 -12 .327 36.652 1. 00 66. 25 A o

ANISOU 2985 04* Ar c 43 8358 7714 9101 -44 725 113 A o

ATOM 2986 C3* Ar c 43 -1.333 -10.273 37.041 1.00 47. 12 A c

ANISOU 2986 C3* Ar c 43 5782 5216 6904 -86 800 132 A c

ATOM 2987 03* Ar c 43 -2 .620 -9.709 36. 872 1. 00 48. 31 A 0

ANISOU 2987 03* Ar c 43 5816 5306 7234 -124 838 127 A o

ATOM 2988 C2* Ar c 43 -1. 231 -11.044 38. 352 1. 00 45 . 07 A c

ANISOU 2988 C2* Ar c 43 5677 4889 6559 -97 898 79 A c

ATOM 2989 02* Ar c 43 -2.411 -11. 761 38.657 1. 00 44 . 22 A o

ANISOU 2989 02* Ar c 43 5578 4705 6519 -145 985 41 A o

ATOM 2990 CI* Ar c 43 -0. 100 -12.009 38.024 1. 00 58. 86 A c

ANISOU 2990 CI* Ar c 43 7514 6705 8144 -53 815 85 A c

ATOM 2991 N9 Ar c 43 1. 219 -11.424 38.230 1. 00 51. 63 A N

ANISOU 2991 N9 Ar c 43 6635 5844 7137 -11 762 100 A N

ATOM 2992 C8 Ar c 43 2.050 -10.907 37.275 1. 00 49. 01 A c

ANISOU 2992 C8 Ar c 43 6229 5615 6779 21 662 138 A c

ATOM 2993 N7 Ar c 43 3. 179 - 10.443 37.752 1. 00 48. 11 A N

ANISOU 2993 N7 Ar c 43 6165 5529 6586 53 639 139 A N

ATOM 2994 C5 Ar c 43 3.080 -10.670 39. 114 1. 00 49. 07 A C

ANISOU 2994 C5 Ar c 43 6411 5557 6678 43 722 103 A c

ATOM 2995 C4 Ar c 43 1.878 -11.274 39.427 1. 00 43. 24 A c

ANISOU 2995 C4 Ar c 43 5693 4739 5999 -1 804 78 A c

ATOM 2996 Nl Ar c 43 3.552 -10.758 41.419 1. 00 46. 59 A N

ANISOU 2996 Nl Ar c 43 6332 5109 6261 31 825 51 A N

ATOM 2997 C2 Ar c 43 2 . 355 -11. 336 41. 572 1. 00 43 . 41 A C

ANISOU 2997 C2 Ar c 43 5937 4642 5914 -18 906 29 A C

ATOM 2998 N3 Ar c 43 1.448 -11.637 40.645 1. 00 40. 50 A N

ANISOU 2998 N3 Ar c 43 5463 4293 5633 -36 903 39 A N

ATOM 2999 C6 Ar c 43 3 .956 -10.404 40. 183 1. 00 45. 97 A C

ANISOU 2999 C6 Ar c 43 6127 5134 6205 62 735 86 A C

ATOM 3000 N6 Ar c 43 5. 150 -9. 826 40.027 1. 00 42 . 23 A N 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) .txt

ANISOU 3000 N6 ΑΓ C 43 5641 4728 5676 102 663 104 A N

ATOM 3001 P Ar C 44 -2.792 -8. ,122 36 .924 1 .00 49 .33 A P

ANISOU 3001 P Ar C 44 5840 5414 7490 -127 830 148 A P

ATOM 3002 OlP Ar C 44 -4.110 -7. .790 36.341 1 .00 5 .48 A 0

ANISOU 3002 OlP Ar c 44 6353 6014 8333 -158 823 146 A 0

ATOM 3003 02 P ΑΓ C 44 -1.562 -7. .512 36, .370 1.00 53, .16 A 0

ANISOU 3003 02 P ΑΓ C 44 6323 5992 7882 -93 724 203 A 0

ATOM 3004 05* Ar c 44 -2.828 -7. 820 38. .494 1, .00 47. .15 A 0

ANISOU 3004 05* Ar c 44 5650 5057 7208 -141 966 91 A 0

ATOM 3005 C5* Ar c 44 -3.847 -8. 387 39. .310 1. .00 38. .73 A c

ANISOU 3005 C5* Ar c 44 4616 3900 6199 -186 1098 25 A c

ATOM 3006 C4* Ar c 44 -3.720 -7. 881 40. ,734 1, .00 38. .20 A c

ANISOU 3006 C4* Ar c 44 4634 3769 6112 -204 1217 -23 A c

ATOM 3007 04* Ar c 44 -2.564 -8. ,484 41. .367 1, .00 38. .81 A 0

ANISOU 3007 04* Ar c 44 4883 3872 5992 -184 1210 -19 A 0

ATOM 3008 CI* Ar c 44 -1.901 -7. 526 42. ,172 1. .00 37. .06 A c

ANISOU 3008 Cl* Ar c 44 4706 3637 5739 -171 1233 -22 A c

ATOM 3009 N9 Ar c 44 -0.563 -7. 313 41. .629 1. ,00 34. 49 A N

ANISOU 3009 N9 Ar c 44 4397 3401 5305 -114 1104 35 A N

ATOM 3010 C8 Ar C 44 -0.090 -7. 725 40. 415 1. ,00 34.16 A c

ANISOU 3010 C8 Ar C 44 4306 3450 5224 -81 984 82 A c

ATOM 3011 N7 Ar C 44 1.160 -7. 391 40. .195 1. 00 37. 21 A N

ANISOU 3011 N7 Ar C 44 4716 3908 5514 -39 897 117 A N

ATOM 3012 CS Ar C 44 1.531 -6. 713 41. 344 1. 00 35. 07 A c

ANISOU 3012 C5 Ar C 44 4518 3588 5221 -40 956 96 A c

ATOM 3013 C4 Ar C 44 0.480 -6. 655 42. 239 1. 00 35. 17 A c

ANISOU 3013 C4 Ar C 44 4551 3500 5311 -87 1085 45 A c

ATOM 3014 N3 Ar C 44 0.482 -6. 077 43. 450 1.00 31.97 A N

ANISOU 3014 N3 Ar c 44 4218 3025 4903 -107 1175 8 A N

ATOM 3015 C2 Ar c 44 1.669 -5. 534 43. 713 1. 00 25. 61 A c

ANISOU 3015 C2 Ar c 44 3465 2255 4010 -70 1114 34 A c

ATOM 3016 Nl Ar c 44 2.768 -5. 511 42. 952 1. 00 29. 90 A N

ANISOU 3016 Nl Ar c 44 3989 2891 4479 -21 989 83 A N

ATOM 3017 C6 Ar c 44 2.736 -6. 101 41. 739 1. 00 32. 69 A C

ANISOU 3017 C6 Ar c 44 . 4269 3317 4835 -7 911 113 A C

ATOM 3018 N6 Ar c 44 3.833 -6.078 40. 977 1. 00 33.22 A N

ANISOU 3018 N6 Ar c 44 4314 3481 4826 33 798 152 A N

ATOM 3019 C2* Ar c 44 -2.763 -6. 267 42. 181 1. 00 34. 20 A C

ANISOU 3019 C2* Ar c 44 4199 3228 5566 -188 1275 -40 A C

ATOM 3020 02* Ar c 44 -3.647 -6. 287 43. 285 1. 00 35. 08 A 0

ANISOU 3020 02* Ar c 44 4348 3246 5737 -244 1434 ^■119 A 0

ATOM 3021 C3* Ar c 44 -3.493 -6. 382 40. 848 1. 00 39. 74 A C

ANISOU 3021 C3* Ar c 44 4750 3960 6391 -185 1195 -9 A C

ATOM 3022 03* Ar c 44 -4.736 -5. 699 40. 872 1. 00 40. 17 A 0

ANISOU 3022 03* Ar c 44 4670 3942 6651 -215 1254 -50 A 0

ATOM 3023 P Ar c 45 -4.913 -4.358 40. 020 1. 00 44. 70 A P

ANISOU 3023 P Ar c 45 5077 4524 7382 -191 1147 -7 A P

ATOM 3024 OlP Ar c 45 -6.356 -4. 031 39. 981 1. 00 52. 80 A 0

ANISOU 3024 OlP Ar c 45 5965 5465 8633 -223 1203 -64 A 0

ATOM 3025 02P Ar c 45 -4.153 -4. 514 38.760 1. 00 42. 52 A 0

ANISOU 3025 02 P Ar c 45 4783 4347 7026 -160 987 80 A 0

ATOM 3026 05* Ar c 45 -4.155 -3. 270 40.912 1. 00 42. 91 A 0

ANISOU 3026 05* Ar c 45 4899 4284 7120 -174 1174 -14 A 0

ATOM 3027 C5* Ar c 45 -4.575 -3. 025 42. 247 1. 00 43. 65 A C

ANISOU 3027 C5* Ar c 45 5043 4295 7246 -204 1328 -97 A c

ATOM 3028 C4* Ar c 45 -3.541 -2. 184 42. 969 1. 00 39. 65 A C

ANISOU 3028 C4* Ar c 45 4616 3798 6653 -180 1323 -8S A C

ATOM 3029 04* Ar c 45 -2.360 -2. 983 43. 236 1. 00 40. 81 A 0

ANISOU 3029 04* Ar c 45 4926 4004 6578 -163 1298 -53 A 0

ATOM 3030 Cl* Ar c 45 -1.201 -2. 192 43.041 1. 00 40. 27 A c

ANISOU 3030 Cl* Ar c 45 4868 3990 6442 -120 1195 5 A c

ATOM 3031 N9 Ar c 45 -0.477 -2. 695 41. 876 1. 00 39.06 A N

ANISOU 3031 N9 Ar c 45 4700 3938 6203 -90 1060 78 A N 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) .txt

ATOM 3032 C8 ΑΓ C 45 -1.003 -3, .343 40 .794 1, .00 36.96 A C

ANISOU 3032 C8 ΑΓ C 45 4359 3707 5978 -95 1005 102 A C

ATOM 3033 N7 ΑΓ C 45 -0.110 -3. .679 39 .893 1. .00 37. .45 A N

ANISOU 3033 N7 ΑΓ C 45 4428 3867 5935 -68 890 160 A N

ATOM 3034 C5 ΑΓ C 45 1.085 -3. .218 40 .420 1. .00 38. 22 A C

ANISOU 3034 CS ΑΓ C 45 4604 3995 5923 -41 868 175 A C

ATOM 3035 C4 Ar c 45 0.876 -2. 609 41 .643 1. 00 39. 28 A C

ANISOU 3035 C4 Ar c 45 4785 4046 6094 -53 966 128 A C

ATOM 3036 N3 ΑΓ c 45 1.806 -2. ,051 42 .433 1. ,00 40. 70 A N

ANISOU 3036 N3 Ar c 45 5046 4224 6194 -35 969 128 A N

ATOM 3037 C2 Ar c 45 3.016 -2. 153 41, .887 1. 00 34. 13 A C

ANISOU 3037 C2 Ar c 45 4238 3484 5247 -2 863 177 A c

ATOM 3038 Nl Ar c 45 3.370 -2. 710 40. .723 1. 00 37. 03 A N

ANISOU 3038 Nl Ar c 45 4560 3941 5567 11 770 219 A N

ATOM 3039 C6 Ar c 45 2.413 -3. 262 39. .950 1. 00 41. 35 A C

ANISOU 3039 C6 Ar c 45 5035 4488 6188 -9 769 220 A C

ATOM 3040 N6 Ar c 45 2.764 -3. 820 38. .787 1.00 42. 93 A N

ANISOU 3040 N6 Ar c 45 5198 4779 6337 0 678 258 A N

ATOM 3041 C2* Ar c 45 -1.687 -0. 757 42. .868 1. 00 38. 42 A C

ANISOU 3041 C2* Ar c 45 4493 3717 6387 -117 1172 5 A C

ATOM 3042 02* Ar c 45 -1.846 -0. 132 44, .126 1. 00 42. 47 A o

ANISOU 3042 02* Ar c 45 5054 4153 6928 -134 1287 -62 A o

ATOM 3043 C3* Ar c 45 -3.019 -1.000 42. ,171 1. 00 39. 33 A C

ANISOU 3043 C3* Ar c 45 4474 3798 6671 -141 1181 -16 A c

ATOM 3044 03* Ar c 45 -3.894 0. 115 42. ,282 1. 00 45. 51 A o

ANISOU 3044 03* Ar c 45 5124 4504 7662 -149 1203 -56 A o

ATOM 3045 P Cr c 46 -3.754 1. 311 41. .229 1. 00 55. 67 A P

ANISOU 3045 P Cr c 46 6275 5811 9064 -122 1039 17 A P

ATOM 3046 OlP Cr c 46 -4.683 2. 391 41. .627 1. 00 55. 79 A o

ANISOU 3046 OlP Cr c 46 6173 5726 9299 -129 1080 -47 A o

ATOM 3047 02P Cr c 46 -3.820 0. 739 39. ,865 1. 00 55. 37 A o

ANISOU 3047 02P Cr c 46 6182 5838 9018 -121 916 87 A o

ATOM 3048 05* Cr c 46 -2.252 1. 790 41.494 1.00 54. 48 A o

ANISOU 3048 05* Cr c 46 6229 5726 8745 -94 980 74 A o

ATOM 3049 C5* Cr c 46 -1.516 2. 498 40. ,509 1. 00 53. 08 A c

ANISOU 3049 C5* Cr c 46 6001 5615 8552 -75 820 166 A c

ATOM 3050 C4* Cr c 46 -0.079 2. 631 40.974 1.00 49. 85 A c

ANISOU 3050 C4* Cr c 46 5713 5268 7960 -53 802 199 A c

ATOM 3051 04* Cr c 46 0.510 1. 311 41. 096 1.00 49. 04 A o

ANISOU 3051 04* Cr c 46 5729 5225 7678 -48 835 196 A o

ATOM 3052 Cl* Cr c 46 1.882 1. 383 40. 756 1. 00 46. 17 A c

ANISOU 3052 Cl* Cr c 46 5420 4956 7167 -25 743 256 A c

ATOM 3053 Nl Cr c 46 2.122 0. 586 39.522 1. 00 46. 92 A N

ANISOU 3053 Nl Cr c 46 5488 5144 7196 -26 654 305 A N

ATOM 3054 C2 Cr c 46 3.437 0. 330 39. 124 1. 00 46.69 A c

ANISOU 3054 C2 Cr c 46 5512 5217 7010 -7 580 347 A c

ATOM 3055 02 Cr c 46 4.367 0.771 39.809 1. 00 45. 19 A o

ANISOU 3055 02 Cr c 46 5389 5036 6746 12 583 345 A o

ATOM 3056 N3 Cr c 46 3.655 -0. 394 37. 999 1. 00 49. 35 A N

ANlSOU 3056 N3 Cr c 46 5824 5642 7286 -11 509 380 A N

ATOM 3057 C4 Cr c 46 2.622 -0.851 37. 290 1. 00 52. 49 A c

ANISOU 3057 C4 Cr c 46 6153 6023 7767 -32 502 382 A C

ATOM 3058 N4 Cr c 46 2.886 -1.560 36. 188 1.00 51. 50 A N

ANISOU 3058 N4 Cr c 46 6011 5985 7570 -39 430 413 A N

ATOM 3059 C5 Cr c 46 1.274 -0. 599 37. 680 1. 00 52. 02 A C

ANISOU 3059 CS Cr c 46 6037 5856 7873 -50 569 345 A C

ATOM 3060 C6 Cr c 46 1.071 0. 117 38. 792 1. 00 51. 16 A C

ANISOU 3060 C6 Cr c 46 5946 5665 7828 -46 647 304 A C

ATOM 3061 C2* Cr c 46 2.196 2. 863 40. 570 1. 00 47. 99 A c

ANISOU 3061 C2* Cr c 46 5578 5181 7475 -22 663 299 A c

ATOM 3062 02* Cr c 46 2.520 3. 443 41. 817 1. 00 57. 06 A o

ANISOU 3062 02* Cr c 46 6799 6273 8610 -12 736 257 A o

ATOM 3063 C3* Cr c 46 0.862 3. 359 40. 029 1. 00 48. 80 A c 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure (3) . txt

ANISOU 3063 C3* Cr C 46 5542 5216 7783 -43 647 293 A C

ATOM 3064 03* Cr C 46 0.726 4. 765 40.167 1.00 53 .15 A 0

ANISOU 3064 03* Cr C 46 6022 5712 8462 -43 604 303 A 0

ATOM 3065 P Gr C 47 0.832 5. 701 38. 874 1 :00 38 .97 A P

ANISOU 3065 P Gr C 47 4118 3950 6740 -58 430 396 A P

ATOM 3066 OlP Gr C 47 0. 505 7.083 39. 289 1.00 39. .65 A 0

ANISOU 3066 OlP Gr C 47 4140 3947 6980 -55 408 384 A 0

ATOM 3067 02 P Gr c 47 0.067 5.058 37. 782 1.00 43. , 61 A 0

ANISOU 3067 02P Gr c 47 4635 4554 7382 -79 376 420 A 0

ATOM 3068 05* Gr c 47 2 . 385 5. 622 38. 496 1.00 43 , .07 A 0

ANISOU 3068 05* Gr C 47 4716 4592 7057 -55 356 467 A 0

ATOM 3069 C5* Gr C 47 3.372 6.059 39.421 1.00 35 , , 60 A C

ANISOU 3069 C5* Gr C 47 3854 3653 6020 -34 390 456 A c

ATOM 3070 C4* Gr c 47 4.769 5. 766 38. 904 1.00 43. . 53 A c

ANISOU 3070 C4* Gr c 47 4914 4782 6842 -34 319 513 A c

ATOM 3071 04* Gr c 47 5.006 4. 335 38. 873 1.00 46. .48 A 0

ANISOU 3071 04* Gr c 47 5357 5212 7090 -20 371 484 A 0

ATOM 3072 CI* Gr c 47 5.832 4.023 37. 765 1.00 42 . .46 A c

ANISOU 3072 CI* Gr c 47 4836 4824 6473 -34 277 541 A c

ATOM 3073 N9 Gr c 47 5.077 3. 214 36.815 1.00 40.91 A N

ANISOU 3073 N9 Gr c 47 4592 4651 6301 -53 257 550 A N

ATOM 3074 C8 Gr c 47 3. 731 2. 932 36.845 1.00 39 , .63 A c

ANISOU 3074 C8 Gr c 47 4383 4405 6269 -60 303 518 A c

ATOM 3075 N7 Gr c 47 3.336 2.183 35. 854 1.00 37. .28 A N

ANISOU 3075 N7 Gr c 47 4051 4151 5963 -78 263 536 A N

ATOM 3076 CS Gr c 47 4.493 1. 954 35. 116 1.00 37. .40 A c

ANISOU 3076 C5 Gr c 47 4092 4290 5829 -86 193 579 A c

ATOM 3077 C4 Gr c 47 5.568 2. 584 35. 695 1.00 41. . 18 A c

ANISOU 3077 C4 Gr c 47 4616 4795 6237 -71 190 586 A c

ATOM 3078 N3 Gr c 47 6.860 2. 599 35. 278 1.00 46. .04 A N

ANISOU 3078 N3 Gr c 47 5256 5521 6717 -76 137 614 A N

ATOM 3079 C2 Gr c 47 7.027 1. 897 34. 165 1.00 42. , 86 A C

ANISOU 3079 C2 Gr c 47 4833 5210 6243 -100 89 634 A c

ATOM 3080 N2 Gr c 47 8.247 1. 807 33. 614 1.00 41. 81 A N

ANISOU 3080 N2 Gr c 47 4712 5196 5979 -112 43 651 A N

ATOM 3081 Nl Gr c 47 6.014 1. 234 33. 514 1.00 46.99 A N

ANISOU 3081 Nl Gr c 47 5321 5715 6820 -115 84 633 A N

ATOM 3082 C6 Gr c 47 4.683 1. 208 33. 930 1.00 45. , 33 A. c

ANISOU 3082 C6 Gr c 47 5082 5389 6754 -109 131 608 A c

ATOM 3083 06 Gr c 47 3.843 0. 580 33. 272 1.00 52 . . 60 A 0

ANISOU 3083 06 Gr c 47 5967 6301 7719 -125 118 608 A 0

ATOM 3084 C2* Gr c 47 6.270 5. 357 37. 168 1.00 46. , 15 A c

ANISOU 3084 C2* Gr c 47 5239 5316 6978 -65 167 615 A c

ATOM 3085 02* Gr c 47 7.427 5. 831 37. 827 1.00 43. .25 A 0

ANISOU 3085 02* Gr c 47 4932 4977 6525 -47 168 616 A 0

ATOM 3086 C3* Gr c 47 5.037 6. 198 37. 471 1.00 48. , 65 A c

ANISOU 3086 C3* Gr c 47 5486 5509 7490 -71 178 602 A c

ATOM 3087 03* Gr c 47 5 .310 7. 590 37. 396 1.00 54 , , 87 A 0

ANISOU 3087 03* Gr c 47 6231 6273 8342 -89 96 651 A 0

ATOM 3088 P Gr c 48 4.792 8. 412 36. 126 1.00 39 , , 16 A P

ANISOU 3088 P Gr c 48 4139 4279 6462 -140 -47 732 A P

ATOM 3089 OlP Gr c 48 3.320 8. 510 36. 221 1.00 44.04 A 0

ANISOU 3089 OlP Gr c 48 4680 4779 7272 -134 -27 692 A 0

ATOM 3090 02P Gr c 48 5.418 7. 829 34. 918 1.00 44. , 66 A 0

ANISOU 3090 02P Gr c 48 4841 5103 7025 -179 -120 791 A 0

ATOM 3091 05* Gr c 48 5.418 9. 865 36. 354 1.00 43. , 74 A 0

ANISOU 3091 05* Gr c 48 4710 4837 7073 -153 -122 777 A 0

ATOM 3092 C5* Gr c 48 5 .055 10.628 37.496 1.00 39. , 12 A c

ANISOU 3092 C5* Gr c 48 4124 4139 6602 -119 -66 724 A c

ATOM 3093 C4* Gr c 48 5 .248 12. 104 37. 209 1.00 40. .14 A c

ANISOU 3093 C4* Gr c 48 4205 4231 6815 -148 -190 788 A c

ATOM 3094 04* Gr c 48 6.662 12. 385 37. 049 1.00 41 , .38 A 0

ANISOU 3094 04* Gr c 48 4418 4490 6815 -169 -237 845 A 0 66888-CU2610BvP OV Appendix D

SAH_n^'boswi tch_structure (3) . txt

ATOM 3095 CI* Gr C 48 6.863 13.217 35 .921 1.00 44 .12 A C

ANI50U 3095 CI* Gr C 48 4717 4867 7179 -234 -391 944 A c

ATOM 3096 N9 Gr c 48 7.518 12.434 34 .877 1.00 37.97 A N

ANISOU 3096 N9 Gr C 48 3958 4228 6242 -278 -424 992 A N

ATOM 3097 C8 Gr c 48 7.674 11 .070 34 .835 1.00 36. .99 A c

ANISOU 3097 C8 Gr c 48 3871 4178 6005 -255 -336 947 A c

ATOM 3098 N7 Gr C 48 8.303 10 .651 33 .773 1.00 37.39 A N

ANISOU 3098 N7 Gr c 48 3927 4351 5930 -306 -390 997 A N

ATOM 3099 C5 Gr c 48 8.583 11 .811 33.063 1.00 43. .49 A c

ANISOU 3099 C5 Gr c 48 4669 5132 6723 -376 -519 1085 A c

ATOM 3100 C4 Gr c 48 8.106 12.917 33, .730 1.00 42. ,51 A c

ANISOU 3100 C4 Gr c 48 4520 4884 6748 -357 -548 1086 A c

ATOM 3101 N3 Gr c 48 8.180 14, .219 33, .365 1.00 42. ,48 A ^• N

ANISOU 3101 N3 Gr c 48 4489 4839 6812 -409 -673 1161 A N

ATOM 3102 C2 Gr c 48 8.807 14, .371 32, .206 1.00 41. ,00 A c

ANISOU 3102 C2 Gr c 48 4308 4754 6517 -496 -770 1246 A c

ATOM 3103 N2 Gr c 48 8.967 15, .600 31, ,697 1.00 43. ,41 A N

ANISOU 3103 N2 Gr c 48 4599 5033 6863 -566 -907 1332 A N

ATOM 3104 Nl Gr c 48 9.318 13. .331 31. .465 1.00 42. ,10 A N

ANISOU 3104 Nl Gr c 48 4470 5028 6499 -526 -739 1247 A N

ATOM 3105 C6 Gr c 48 9.250 11, .987 31, .826 1.00 44. 94 A c

ANISOU 3105 C6 Gr c 48 4851 5428 6798 -464 -616 1166 A c

ATOM 3106 06 Gr c 48 9.744 11. .122 31. .088 1.00 41. 30 A 0

ANISOU 3106 06 Gr c 48 4405 5086 6199 -495 -602 1167 A 0

ATOM 3107 C2* Gr c 48 5.490 13. ,742 35. ,516 1.00 47. 77 A c

ANISOU 3107 C2* Gr c 48 5091 5213 7849 -245 -462 950 A c

ATOM 3108 02* Gr c 48 5.187 14. .925 36. ,229 1.00 52. 07 A 0

ANISOU 3108 02* Gr c 48 5605 5640 8539 -224 -485 932 A 0

ATOM 3109 C3* Gr c 48 4.596 12. ,574 35. ,917 1.00 46. 76 A c

ANISOU 3109 C3* Gr c 48 4957 5054 7757 -200 -336 863 A c

ATOM 3110 03* Gr c 48 3.259 12.991 36.164 1.00 51. 96 A 0

ANISOU 3110 03* Gr c 48 5533 5575 8634 -181 -336 816 A 0

ATOM 3111 P Cr c 49 2.131 12. ,730 35.061 1.00 56. 64 A P

ANISOU 3111 P Cr c 49 6039 6131 9348 -211 -425 842 A P

ATOM 3112 OlP Cr c 49 0.817 13. ,026 35. 674 1.00 61. 14 A 0

ANISOU 3112 OlP Cr c 49 6526 6555 10148 -173 -380 756 A- 0

ATOM 3113 02P Cr c 49 2.380 11.402 34. 455 1.00 64. 82 A 0

ANISOU 3113 02P Cr c 49 7118 7280 10230 -225 -386 853 A 0

ATOM 3114 05* Cr c 49 2.455 13.842 33.959 1.00 64. 27 A 0

ANISOU 3114 05* Cr c 49 6979 7106 10337 -277 -629 961 A 0

ATOM 3115 C5* Cr c 49 2.506 15. 215 34. 324 1.00 63. 24 A c

ANISOU 3115 C5* cr c 49 6821 6886 10321 -277 -707 978 A c

ATOM 3116 C4* cr c 49 2.978 16. 051 33. 150 1.00 63. 68 A c

ANISOU 3116 C4* Cr c 49 6877 6974 10343 -358 -902 1106 A c

ATOM 3117 04* cr c 49 4.403 15. 868 32. 949 1.00 65. 69 A 0

ANISOU 3117 04* cr c 49 7218 7376 10366 -396 -888 1161 A 0

ATOM 3118 Cl* cr c 49 4.687 15.830 31. 562 1.00 67. 35 A c

ANISOU 3118 Cl* cr c 49 7439 7667 10483 -485 -1018 1264 A c

ATOM 3119 Nl cr c 49 5.188 14.468 31. 214 1.00 65.09 A N

ANISOU 3119 Nl Cr c 49 7199 7521 10009 -490 -922 1247 A N

ATOM 3120 C2 cr c 49 5.934 14. 285 30. 044 1.00 63. 26 A c

ANISOU 3120 C2 cr c 49 7006 7417 9614 -579 -999 1330 A c

ATOM 3121 02 Cr c 49 6.164 15. 261 29. 319 1.00 64. 43 A 0

ANISOU 3121 02 Cr c 49 7156 7559 9765 -660 -1145 1423 A 0

ATOM 3122 N3 Cr c 49 6.383 13.042 29.739 1.00 56.49 A N

ANISOU 3122 N3 Cr c 49 6184 6684 8597 -578 -911 1302 A N

ATOM 3123 C4 Cr c 49 6.111 12. 017 30. 548 1.00 56. 10 A c

ANISOU 3123 C4 Cr c 49 6140 6628 8548 -494 -765 1205 A c

ATOM 3124 N4 Cr c 49 6.575 10. 810 30. 205 1.00 58. 75 A N

ANISOU 3124 N4 Cr c 49 6512 7081 8731 -494 -694 1179 A N

ATOM 3125 C5 Cr c 49 5.353 12. 182 31. 744 1.00 54. 60 A C

ANISOU 3125 C5 Cr c 49 5922 6309 8513 -413 -685 1127 A c

ATOM 3126 C6 Cr c 49 4.916 13. 412 32. 034 1.00 57.44 A c 66888-CU2$10B-PROV Appendix D

SAH_ri boswi tch_structure (3) . txt

ANISOU 3126 C6 Cr C 49 6240 6553 9031 -413 -761 1147 A c

ATOM 3127 C2* Cr C 49 3 . 393 16.200 30. 840 1. 00 70 - 50 A C

ANISOU 3127 C2* Cr C 49 7764 7948 11076 - 508 -1153 1291 A C

ATOM 3128 02* Cr C 49 3. 306 17 .602 30. 675 1. 00 74. 63 A 0

ANISOU 3128 02* Cr C 49 8263 8376 11719 - 544 -1309 1353 A 0

ATOM 3129 C3* Cr c 49 2 .357 15 , .660 31.819 1. 00 68. 25 A C

ANISOU 3129 C3* Cr c 49 7423 7567 10943 -415 -1018 1168 A C

ATOM 3130 03* Cr c 49 1.089 16.279 31. 658 1. 00 81. 10 A 0

ANISOU 3130 03* Cr c 49 8956 9039 12817 -405 -1119 1154 A 0

ATOM 3131 P Gr c 50 0.026 15 , .604 30. 673 1. 00 66. 12 A P

ANISOU 3131 P Gr c 50 7006 7114 11002 -429 -1190 1166 A P

ATOM 3132 OlP Gr c 50 -1.268 16.299 30. 848 1. 00 66. 55 A 0

ANISOU 3132 OlP Gr c 50 6949 6990 11345 -396 -1267 1119 A 0

ATOM 3133 02P Gr c 50 0. 106 14 , .136 30. 847 1. 00 61. 81 A 0

ANISOU 3133 02 P Gr c 50 6495 6666 10323 -401 -1027 1108 A 0

ATOM 3134 05* Gr c 50 0.628 15 , .964 29. 236 1. 00 57. 73 A 0

ANISOU 3134 05* Gr c 50 5995 6127 9813 - 539 -1379 1310 A 0

ATOM 3135 C5* Gr c 50 0. 152 15 , . 300 28. 075 1. 00 61. 06 A c

ANISOU 3135 C5* Gr c 50 6415 6578 10206 -592 -1462 1358 A c

ATOM 3136 C4* Gr c 50 0.843 15 , .839 26. 836 1. 00 64. 55 A c

ANISOU 3136 C4* Gr c 50 6922 7088 10515 -710 -1637 1495 A c

ATOM 3137 04* Gr c 50 2 .241 16 , .084 27. 134 1. 00 69. 91 A 0

ANISOU 3137 04* Gr 50 7676 7887 10998 -735 -1574 1523 A 0

ATOM 3138 CI* Gr c 50 3 .045 15 , . 383 26. 207 1. 00 72 . 45 A c

ANISOU 3138 CI* Gr c 50 8071 8370 11087 -814 -1570 1580 A c

ATOM 3139 N9 Gr c 50 3 .444 14 , .119 26. 819 1. 00 61. 83 A N

ANISOU 3139 N9 Gr c 50 6743 7128 9622 -746 -1368 1488 A N

ATOM 3140 C8 Gr c 50 3. 132 13 , , 685 28. 084 1. 00 56. 67 A c

ANISOU 3140 C8 Gr c 50 6058 6425 9048 -635 -1209 1377 A c

ATOM 3141 N7 Gr c 50 3 .622 12 , . 511 28. 367 1. 00 53 . 01 A N

ANISOU 3141 N7 Gr c 50 5632 6069 8440 -600 -1062 1319 A N

ATOM 3142 C5 Gr c 50 4. 301 12 , , 140 27. 215 1. 00 48. 45 A c

ANISOU 3142 C5 Gr c 50 5103 5622 7682 -686 -1119 1388 A c

ATOM 3143 C4 Gr c 50 4.201 13. , 118 26. 250 1. 00 53 . 46 A c

ANISOU 3143 C4 Gr c 50 5739 6227 8347 -783 -1302 1493 A c

ATOM 3144 N3 Gr c 50 4.725 13 , , 125 25. 001 1. 00 56. 72 A N

ANISOU 3144 N3 Gr c 50 6201 6740 8609 -897 -1400 1580 A N

ATOM 3145 C2 Gr c 50 5 .408 12 . , 016 24. 745 1. 00 53 . 23 A C

ANISOU 3145 C2 Gr c 50 5798 6445 7982 -902 -1293 1546 A C

ATOM 3146 N2 Gr c 50 5 .994 11 , .857 23. 549 1. 00 52 . 43 A N

ANISOU 3146 N2 Gr c 50 5747 6462 7711 - 1014 -1357 1612 A N

ATOM 3147 Nl Gr c 50 5. 563 10. , 987 25. 643 1. 00 48. 92 A N

ANISOU 3147 Nl Gr c 50 5248 5935 7405 -801 -1119 1441 A N

ATOM 3148 C6 Gr c 50 5 .031 10 , , 963 26.930 1. 00 48 . 59 A C

ANISOU 3148 C6 Gr c 50 5169 5788 7505 -691 -1023 1360 A C

ATOM 3149 06 Gr c 50 5.229 9. , 985 27. 665 1. 00 47. 19 A 0

ANISOU 3149 06 Gr c 50 5007 5650 7275 -616 -874 1273 A 0

ATOM 3150 C2* Gr c 50 2 . 172 15. , 205 24. 975 1. 00 78. 55 A C

ANISOU 3150 C2* Gr c 50 8832 9101 11912 -882 -1722 1641 A c

ATOM 3151 02 * Gr c 50 2 .126 16. , 404 24. 226 1.00 86. 77 A 0

ANISOU 3151 02* Gr c 50 9890 10075 13004 -976 -1934 1750 A 0

ATOM 3152 C3* Gr c 50 0.839 14 . , 891 25. 642 1. 00 74 . 38 A C

ANISOU 3152 C3* Gr c 50 8210 8434 11619 -780 -1674 1545 A c

ATOM 3153 03* Gr c 50 -0.253 15. , 174 24. 782 1. 00 81. 78 A 0

ANISOU 3153 03* Gr c 50 9103 9255 12714 -820 -1854 1592 A 0

ATOM 3154 P Cr c 51 -1.226 13.985 24. 340 1. 00 83 . 74 A P

ANISOU 3154 P Cr c 51 9315 9495 13010 - 798 -1825 1547 A P

ATOM 3155 OlP Cr c 51 -2 .459 14 , , 588 23. 787 1. 00102 . 60 A 0

ANISOU 3155 OlP Cr c 51 11632 11715 15636 -814 -2019 1576 A 0

ATOM 3156 02P Cr c 51 -1.299 13. .017 25. 459 1. 00 67. 10 A 0

ANISOU 3156 02 P Cr c 51 7177 7418 10899 -693 -1593 1421 A 0

ATOM 3157 05* Cr c 51 -0.419 13. , 290 23. 149 1. 00 73 . 63 A 0

ANISOU 3157 05* Cr c 51 8135 8381 11461 -901 -1853 1627 A 0 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) . txt

ATOM 3158 C5* Cr C 51 -0.008 14.056 22. .025 1. , 00 81.74 A c

ANISOU 3158 CS* Cr C 51 9229 9430 12401 -1029 -2043 1755 A C

ATOM 3159 C4* cr C 51 0.893 13. 229 21. , 133 1. , 00 87.39 A c

ANISOU 3159 C4* Cr c 51 10036 10330 12837 -1116 -2002 1795 A c

ATOM 3160 04* Cr c 51 2 .177 13. 033 21. 780 1. 00 77. 78 A o

ANISOU 3160 04* Cr c 51 8857 9251 11443 -1094 -1837 1759 A o

ATOM 3161 cl* Cr c 51 2 .601 11. 700 21. 578 1. 00 76. 52 A c

ANISOU 3161 Cl* Cr c 51 8729 9234 11112 -1083 -1700 1707 A c

ATOM 3162 Nl Cr c 51 2 .495 10. 973 22 . 869 1. 00 69. 52 A N

ANISOU 3162 Nl Cr c 51 7795 8336 10283 -946 -1507 1585 A N

ATOM 3163 C2 Cr c 51 2 .950 9. 653 22. 949 1. 00 65. 00 A c

ANISOU 3163 C2 cr c 51 7248 7887 9561 -911 -1357 1517 A c

ATOM 3164 02 Cr c 51 3.436 9. 117 21. 945 1. 00 64.63 A o

ANISOU 3164 02 Cr c 51 7255 7961 9342 -990 -1381 1551 A o

ATOM 3165 N3 Cr c 51 2.848 8. 999 24. 132 1. 00 57. 88 A N

ANISOU 3165 N3 Cr c 51 6319 6967 8705 -796 -1193 1412 A N

ATOM 3166 C4 Cr c 51 2. 320 9. 614 25. 192 1. 00 58. 93 A c

ANISOU 3166 C4 Cr c 51 6400 6974 9018 -722 -1164 1371 A c

ATOM 3167 N4 Cr c 51 2.240 8. 927 26. 336 1. 00 58. 37 A N

ANISOU 3167 N4 Cr c 51 6317 6889 8971 -624 -998 1270 A N

ATOM 3168 C5 Cr c 51 1.849 10.959 25. 127 1. 00 61. 45 A C

ANISOU 3168 C5 Cr c 51 6682 7170 9497 -751 -1306 1430 A C

ATOM 3169 C6 Cr c 51 1.955 11. 596 23. 956 1. 00 64. 83 A C

ANISOU 3169 C6 Cr c 51 7138 7610 9884 -861 -1481 1538 A C

ATOM 3170 C2* Cr c 51 1.682 11.139 20. 500 1. 00 89. 12 A c

ANISOU 3170 C2* Cr c 51 10328 10799 12736 -1133 -1807 1739 A c

ATOM 3171 02* Cr c 51 2.148 11. 513 19. 218 1. 00 90. 28 A o

ANISOU 3171 02* Cr c 51 10555 11015 12732 -1281 -1948 1847 A o

ATOM 3172 C3* Cr c 51 0. 379 11.826 20. 871 1. 00 85. 87 A c

ANISOU 3172 C3* Cr c 51 9832 10183 12611 -1080 -1914 1734 A c

ATOM 3173 03* Cr c 51 -0.524 11.827 19. 786 1.00 93. 50 A o

ANISOU 3173 03* Cr c 51 10800 11075 13649 -1148 -2091 1797 A o

ATOM 3174 P Ur c 52 -1.798 10. 866 19. 860 1. 00 87 .81 A P

ANISOU 3174 P ur c 52 10006 10273 13086 -1071 -2060 1722 A P

ATOM 3175 OlP Ur c 52 -2.776 11. 332 18. 854 1. 00109. 45 A o

ANISOU 3175 OlP Ur c 52 12737 12889 15960 -1141 -2294 1799 A o

ATOM 3176 02P Ur c 52 -2 .199 10. 749 21. 279 1. 00 75. 34 A o

ANISOU 3176 02P Ur c 52 8337 8621 11668 -936 -1903 1607 A o

ATOM 3177 05* Ur c 52 -1.204 9. 455 19. 394 1. 00 85. 32 A o

ANISOU 3177 05* Ur c 52 9754 10132 12532 -1090 -1932 1693 A o

ATOM 3178 C5* Ur c 52 -0.645 9. 310 18. 092 1. 00 88. 03 A c

ANISOU 3178 C5* Ur c 52 10193 10585 12669 -1221 -2026 1779 A c

ATOM 3179 C4* Ur c 52 0.114 8. 001 17. 952 1. 00 83. 03 A c

ANISOU 3179 C4* Ur c 52 9606 10127 11813 -1214 -1862 1721 A c

ATOM 3180 04* Ur c 52 1.247 7. 988 18. 856 1. 00 76. 56 A o

ANISOU 3180 04* Ur c 52 8796 9409 10885 -1164 -1696 1668 A o

ATOM 3181 Cl* Ur c 52 1.477 6. 665 19. 306 1.00 75. 93 A c

ANISOU 3181 Cl* Ur c 52 8710 9414 10724 -1084 -1519 1568 A c

ATOM 3182 Nl Ur c 52 1.324 6. 620 20. 789 1. 00 68. 27 A N

ANISOU 3182 Nl Ur c 52 7680 8377 9881 -954 -1380 1479 A N

ATOM 3183 C2 Ur c 52 1.942 5. 610 21. 496 1. 00 60. 93 A c

ANISOU 3183 C2 Ur c 52 6764 7539 8847 -878 -1200 1388 A c

ATOM 3184 02 Ur c 52 2.615 4. 743 20. 969 1. 00 61. 98 A o

ANISOU 3184 02 Ur c 52 6945 7805 8799 -906 -1148 1370 A o

ATOM 3185 N3 Ur c 52 1.745 5. 648 22. 854 1. 00 51.44 A N

ANISOU 3185 N3 Ur c 52 5521 6264 7762 -772 -1086 1314 A N

ATOM 3186 C4 Ur c 52 1.005 6. 577 23 . 563 1. 00 57. 67 A c

ANISOU 3186 C4 Ur c 52 6248 6904 8758 -733 -1121 1314 A c

ATOM 3187 04 Ur c 52 0.913 6. 489 24. 784 1. 00 53. 92 A o

ANISOU 3187 04 Ur c 52 5748 6380 8358 -645 -998 1238 A o

ATOM 3188 C5 Ur c 52 0. 389 7. 598 22 . 755 1. 00 64.95 A c

ANISOU 3188 C5 Ur c 52 7147 7737 9794 -807 -1313 1404 A c

ATOM 3189 C6 Ur c 52 0. 568 7 . 581 21. 429 1.00 69.05 A c 66888-CU2610B-PROV Appendix D

SAH_riboswitch_structure (3) . txt

ANISOU 3189 C6 Ur c 52 7715 8320 10200 -913 -1438 1486 A C

ATOM 3190 C2* Ur c 52 0.479 5. 774 18. 573 1.00 80. 53 A C

ANISOU 3190 C2* Ur c 52 9286 9963 11350 -1093 -1571 1561 A C

ATOM 3191 02* Ur c 52 1.048 5. 304 17. 367 1. , 00 88. 08 A 0

ANISOU 3191 02* Ur c 52 10320 11049 12096 -1199 -1612 1602 A 0

ATOM 3192 C3* Ur c 52 -0.664 6. 751 18. 330 1. , 00 81. 04 A C

ANISOU 3192 C3* Ur c 52 9303 9851 11638 -1116 -1753 1625 A C

ATOM 3193 03* Ur c 52 -1.487 6. 319 17. 258 1. .00 82. 92 A 0

ANISOU 3193 03* Ur c 52 9555 10053 11899 -1174 -1880 1664 A 0

ATOM 3194 P Cr c 53 -2 . 720 5. 345 17. 560 1. , 00 75. 13 A P

ANISOU 3194 P Cr c 53 8493 8974 11078 -1084 -1834 1585 A P

ATOM 3195 OlP Cr c 53 -3.626 5. 392 16. 391 1. , 00 89. 15 A 0

ANISOU 3195 OlP Cr c 53 10280 10673 12922 -1162 -2031 1655 A 0

ATOM 3196 02P Cr c 53 - 3.234 5. 669 18. 910 1. ,00 65. 82 A 0

ANISOU 3196 02 P Cr c 53 7219 7681 10108 -969 -1742 1511 A 0

ATOM 3197 05* Cr c 53 -2.036 3. 900 17. 629 1. 00 69. 29 A 0

ANISOU 3197 05* Cr c 53 7797 8392 10137 -1052 -1654 1510 A 0

ATOM 3198 C5* Cr c 53 -1.367 3. 380 16. 487 1. 00 72 . 03 A C

ANISOU 3198 C5* Cr c 53 8234 8879 10256 -1149 -1686 1548 A c

ATOM 3199 C4* Cr c 53 -0. 526 2.172 16. 855 1.00 71. 10 A c

ANISOU 3199 C4* Cr c 53 8143 8906 9967 -1095 -1496 1457 A c

ATOM 3200 04* Cr c 53 0.455 2. 545 17. 856 1. 00 67 . 78 A 0

ANISOU 3200 04* Cr c 53 7717 8538 9497 -1043 -1372 1420 A 0

ATOM 3201 CI* Cr c 53 0.647 1.467 18. 753 1. 00 60. 27 A c

ANISOU 3201 CI* Cr c 53 6751 7624 8525 -936 -1198 1313 A c

ATOM 3202 Nl Cr c 53 0.195 1. 882 20. 110 1. 00 50 . 30 A N

ANISOU 3202 Nl Cr c 53 5425 6244 7443 -837 -1126 1269 A N

ATOM 3203 C2 Cr c 53 0.611 1.146 21. 223 1. 00 43 . 72 A c

ANISOU 3203 C2 Cr c S3 4593 5441 6579 -740 -954 1174 A c

ATOM 3204 02 Cr c 53 1. 348 0. 168 21. 054 1. 00 45 . 71 A 0

ANISOU 3204 02 Cr c 53 4891 5812 6666 -731 -874 1129 A 0

ATOM 3205 N3 Cr c 53 0.194 1. 528 22. 456 1. 00 32 . 61 A N

ANISOU 3205 N3 Cr c 53 3138 3927 5325 -662 -883 1132 A N

ATOM 3206 C4 Cr c 53 -0.602 2. 590 22. 591 1. 00 40. 46 A c

ANISOU 3206 C4 Cr c 53 4075 4792 6506 -670 -973 1171 A c

ATOM 3207 N4 Cr c 53 -0.990 2 .928 23. 825 1. 00 41. 47 A N

ANISOU 3207 N4 Cr c 53 4157 .4823 6779 -595 -889 1116 A N

ATOM 3208 C5 Cr c 53 -1.037 3. 352 21. 467 1. 00 47. 76 A C

ANISOU 3208 C5 cr c 53 4991 5678 7480 -760 -1159 1266 A c

ATOM 3209 C6 Cr c 53 -0.619 2 . 966 20. 258 1. 00 53. 23 A c

ANISOU 3209 C6 Cr c 53 5742 6474 8009 -845 -1231 1316 A c

ATOM 3210 C2* Cr c 53 -0.153 0.291 18.202 1. 00 63. 03 A c

ANISOU 3210 C2* Cr c 53 7101 7963 8886 -927 -1204 1281 A c

ATOM 3211 02* cr c 53 0.637 -0. 464 17. 305 1. 00 61. 06 A 0

ANISOU 3211 02* Cr c 53 6918 7864 8419 -986 -1189 1274 A o

ATOM 3212 C3* Cr c 53 -1.287 1. 024 17. 497 1. 00 68. 98 A c

ANISOU 3212 C3* cr c 53 7824 8586 9797 -987 -1388 1363 A c

ATOM 3213 03* cr c 53 -1.894 0. 211 16. 508 1. 00 76. 43 A 0

ANISOU 3213 03* Cr c 53 8791 9537 10714 -1030 -1458 1373 A 0

ATOM 3214 P Ar c 54 -3.292 -0.494 16.829 1. 00 93. 88 A P

ANISOU 3214 P Ar c 54 10929 11616 13125 -957 -1452 1322 A P

ATOM 3215 OlP Ar c 54 -3. 773 -1. 129 15. 582 1. 00105. 35 A 0

ANISOU 3215 OlP Ar c 54 12420 13084 14523 -1027 -1562 1355 A 0

ATOM 3216 02P Ar c 54 -4.142 0.492 17. 534 1. 00 78. 87 A 0

ANISOU 3216 02P Ar c 54 8942 9554 11472 -917 -1502 1332 A 0

ATOM 3217 05* Ar c 54 -2 .893 -1. 636 17. 878 1. 00 84. 72 A o

ANISOU 3217 05* Ar c 54 9765 10515 11909 -851 -1240 1208 A o

ATOM 3218 C5* Ar c 54 -2 .017 -2. 690 17. 498 1. 00 81. 21 A c

ANISOU 3218 C5* Ar c 54 9388 10220 11248 -858 -1161 1168 A c

ATOM 3219 C4* Ar c 54 -1.715 -3. 590 18. 684 1. 00 73. 71 A c

ANISOU 3219 C4* Ar c 54 8432 9289 10285 - 750 -979 1064 A c

ATOM 3220 04* Ar c 54 -0 .958 -2 . 852 19. 676 1. 00 68. 55 A 0

ANISOU 3220 04* Ar c 54 7774 8646 9628 - 711 -901 1052 A 0 66888-CU2610B-P OV Appendix D

SAH_ri boswi tch_structure C3) . txt

ATOM 3221 CI* Ar C 54 -1.388 -3.208 20.977 1.00 61.23 A c

ANISOU 3221 CI* ΑΓ C 54 6812 7637 8816 -615 -779 979 A C

ATOM 3222 N9 ΑΓ c 54 -1.952 -2.025 21.622 1.00 59 .47 A N

ANISOU 3222 N9 Ar c 54 6527 7292 8775 -602 ! -809 1005 A N

ATOM 3223 C8 Ar c 54 -2.466 -0.915 21.012 1.00 63 .64 A C

ANISOU 3223 C8 Ar c 54 7018 7751 9413 -663 I -957 1085 A C

ATOM 3224 N7 Ar c 54 -2 .904 -0.005 21.850 1.00 57.99 A N

ANISOU 3224 N7 Ar c 54 6243 6924 8866 -628 -950 1079 A N

ATOM 3225 C5 Ar c 54 -2.662 -0. 557 23.096 1.00 50.04 A C

ANISOU 3225 C5 Ar c 54 5242 5920 7850 - 545 i -778 992 A C

ATOM 3226 C4 Ar c 54 -2.075 -1.802 22.975 1.00 51.29 A · C

ANISOU 3226 C4 Ar c 54 5464 6186 7839 -529 1 -696 949 A c

ATOM 3227 N3 Ar c 54 -1.704 -2.620 23.971 1.00 45.07 A N

ANISOU 3227 N3 Ar c 54 4710 5422 6995 -46C 1 -546 868 A N

ATOM 3228 C2 Ar c 54 -1.975 -2.076 25.156 1.00 37.26 A c

ANISOU 3228 C2 Ar c 54 3689 4342 6125 -412 -469 833 A c

ATOM 3229 Nl Ar c 54 -2. 536 -0.891 25 .428 1.00 38. 55 A N

ANISOU 3229 Nl Ar c 54 3788 4405 6455 -419 1 -520 860 A N

ATOM 3230 C6 Ar c 54 -2.898 -0.091 24.405 1.00 43.74 A C

ANISOU 3230 C6 Ar c 54 4406 5035 7177 -482 -681 940 A C

ATOM 3231 N6 Ar c 54 -3.458 1.093 24.675 1.00 44.28 A N

ANISOU 3231 N6 Ar c 54 4407 4993 7423 -486 i -745 962 A N

ATOM 3232 C2* Ar c 54 -2.386 -4.353 20.825 1.00 67.96 A C

ANISOU 3232 C2* Ar c 54 7649 8438 9736 - 589 1 -763 935 A C

ATOM 3233 02* Ar c 54 -1.721 -5. 596 20.930 1.00 70.10 A o

ANISOU 3233 02* Ar c 54 7977 8805 9852 -553 -666 869 A o

ATOM 3234 C3* Ar c 54 -2.939 -4.109 19.425 1.00 69. 50 A C

ANISOU 3234 C3* Ar c 54 7839 8625 9945 -677 -930 1011 A C

ATOM 3235 03* Ar c 54 - 3. 397 -5.316 18.830 1.00 71.84 A o

ANISOU 3235 03* Ar c 54 8153 , 8939 10205 -680 ' -935 982 A o

T 1 C cPt\

HETATM 3236 C SAH D 1 31.076 -23.517 14.154 1.00 32. 68 C

HETATM 3237 o SAH D 1 32 . 100 -23.727 14.801 1.00 31.40 o

HETATM 3238 CA SAH D 1 30.320 -22.200 14.293 1.00 34. 85 c

HETATM 3239 N SAH D 1 29.404 -21.998 13.178 1.00 34. 14 N

HETATM 3240 CB SAH 0 1 29. 569 -22.155 15.619 1.00 37.71 c

HETATM 3241 CG SAH D 1 28.893 -23.464 16.004 1.00 39. 76 c

HETATM 3242 SD SAH 0 1 28.590 -23.581 17.784 1.00 39.63 S

HETATM 3243 C5* SAH D 1 30.220 -24.330 18.020 1.00 39. 54 c

HETATM 3244 C4* SAH D 1 30.196 -25.526 18.964 1.00 42. 57 c

HETATM 3245 C3* SAH D 1 29.259 -26.616 18.470 1.00 41. 15 c

HETATM 3246 03* SAH D 1 30.001 -27.752 18.095 1.00 47.06 o

HETATM 3247 C2 * SAH D 1 28. 365 -26.949 19.646 1.00 48.05 c

HETATM 3248 02*^' SAH D 1 28.503 -28.310 19.980 1.00 58. 59 o

HETATM 3249 CI* SAH 0 1 28.848 -26.075 20.792 1.00 41.45 c

HETATM 3250 04* SAH D 1 29. 750 -25.132 20.248 1.00 45.62 o

HETATM 3251 N9 SAH D 1 27.710 -25.387 21.432 1.00 43. 35 N

HETATM 3252 C4 SAH D 1 26.826 -25.944 22. 323 1.00 44. 39 c

HETATM 3253 C5 SAH D 1 25.919 -24.954 22.677 1.00 44. 74 c

HETATM 3254 N7 SAH D 1 26.257 -23.828 22.011 1.00 37. 51 N

HETATM 3255 C8 SAH D 1 27.346 -24.079 21.251 1.00 41.82 c

HETATM 3256 N3 SAH D 1 26.721 -27.188 22.849 1.00 43.97 N

HETATM 3257 C2 SAH D 1 25.711 -27.482 23.742 1.00 47. 23 C

HETATM 3258 Nl SAH D 1 24.800 -26.512 24. 107 1.00 46. 26 N

HETATM 3259 C6 SAH D 1 24.900 -25.243 23. 577 1.00 44.89 c

HETATM 3260 N6 SAH D 1 24.024 -24.305 23.925 1.00 37.27 N

HETATM 3261 OXT SAH D 1 30.684 -24.402 13.394 1.00 41. 65 o

T 1 P CK

HETATM 3262 C SAH E 1 35.119 19.019 8.804 1.00 39. 57 c

HETATM 3263 o SAH E 1 34. 567 19.923 8.178 1.00 42 .17 o

HETATM 3264 CA SAH E 1 34.377 17.730 9.136 1.00 36. 13 c

HETATM 3265 N SAH E 1 33.167 17.603 8. 333 1.00 37. 62 N

HETATM 3266 CB SAH E 1 35.289 16.529 8. 923 1.00 41. 35 c 66888-CU2610B-PROV Appendix D

SAH_ri bos i tch_structu re (3), txt

HETATM 3267 CG SAH E 1 35.870 16.426 7.518 .00 44.15 C

HETAT 3268 SO SAH E 1 36.909 14.959 7.303 .00 41.85 S

HETATM 3269 CS* SAH E 1 38.252 15.776 8.199 .00 43.31 C

HETATM 3270 C4* SAH E 1 39.524 15.902 7.369 .00 45.84 c

HETATM 3271 C3* SAH E 1 39.214 16.311 5.938 .00 52.35 c

HETATM 3272 03* SAH E 1 39.820 17.549 5.652 1.00 55.94 0

HETATM 3273 C2* SAH E 1 39.812 15.230 5.061 1.00 47.30 c

HETATM 3274 02* SAH E 1 40.699 15.798 4.127 1.00 53.18 0

HETATM 3275 CI* SAH E 1 40.563 14.306 6.006 1.00 43.30 c

HETATM 3276 04* SAH E 1 40.200 14.660 7.326 1.00 44.08 0

HETATM 3277 N9 SAH E 1 40.204 12.900 5.740 1.00 46.25 N

HETATM 3278 C4 SAH E 1 40.844 12.055 4.869 1.00 46.67 c

HETATM 3279 C5 SAH E 1 40.188 10.833 4.926 1.00 47.24 c

HETATM 3280 N7 SAH E 1 39.177 10.947 5.814 1.00 48.83 N

HETATM 3281 C8 SAH E 1 39.177 12.202 6.318 1.00 47.77 c

HETATM 3282 N3 SAH E 1 41.909 12.224 4.049 1.00 47.38 N

HETATM 3283 C2 SAH E 1 42.352 11.180 3.261 1.00 51.95 C

HETATM 3284 Nl SAH E 1 41.713 9.957 3.303 1.00 51.42 N

HETATM 3285 C6 SAH E 1 40.628 9.778 4.136 1.00 47.21 C

HETATM 3286 N6 SAH E 1 40.008 8.603 4.181 1.00 46.15 N

HETATM 3287 OXT SAH E 1 36.287 19.187 9.155 1.00 39.04 0

TER

HETATM 3288 C SAH F 1 10.141 4.076 39.515 1.00 42.12 c

HETATM 3289 0 SAH F 1 9.006 4.255 39.954 1.00 48.06 0

HETATM 3290 CA SAH F 1 10.415 4.120 38.018 1.00 40.51 c

HETATM 3291 N SAH F 1 9.246 3.662 37.277 1.00 44.30 N

HETATM 3292 CB SAH F 1 10.817 5.527 37.591 1.00 39.25 C

HETATM 3293 CG SAH F 1 10.640 6.580 38.678 1.00 38.36 c

HETATM 3294 SD SAH F 1 11.979 7.798 38.704 1.00 42.74 s

HETATM 3295 C5* SAH F 1 12.299 7.411 40.443 1.00 38.82 c

HETATM 3296 C4* SAH F 1 12.105 8.603 41.376 1.00 43.85 c

HETATM 3297 C3* SAH F 1 10.737 9.246 41.210 1.00 44.79 c

HETATM 3298 03* SAH F 1 9.990 9.090 42.394 1.00 45.28 0

HETATM 3299 C2* SAH F 1 10.998 10.714 40.945 1.00 47.98 c

HETATM 3300 02* SAH F 1 10.383 11.499 41.938 1.00 61.46 0

HETATM 3301 CI* SAH F 1 12.506 10.881 41.016 1.00 40.08 c

HETATM 3302 04* SAH F 1 13.082 9.594 41.123 1.00 45.39 o

HETATM 3303 N9 SAH F 1 13.005 11.530 39.791 1.00 37.68 N

HETATM 3304 C4 SAH F 1 13.063 12.882 39.547 1.00 37.54 c

HETATM 3305 C5 SAH F 1 13.602 13.049 38.277 1.00 37.78 c

HETATM 3306 N7 SAH F 1 13.861 11.824 17.777 1.00 37.49 N

HETATM 3307 C8. SAH F 1 13.501 10.891 38.688 1.00 37.69 c

HETATM 3308 N3 SAH F 1 12.711 13.964 40.283 1.00 41.43 N

HETATM 3309 C2 SAH F 1 12.886 15.237 39.771 1.00 44.29 C

HETATM 3310 Nl SAH F 1 13.419 15.426 38.511 1.00 41.95 N

HETATM 3311 C6 SAH F 1 13.780 14.328 37.757 1.00 40.95 C

HETATM 3312 N6 SAH F 1 14.295 14.489 36.540 1.00 39.48 N

HETATM 3313 OXT SAH F 1 11.042 3.851 40.320 1.00 41.39 0

TER

HETATM 3314 N6 NCO G 1 25.969 17.425 38.221 1.00 57.49 N

HETATM 3315 CO NCO G 1 26.976 18.923 39.037 1.00 74.82 Co

HETATM 3316 NS NCO G 1 27.983 20.422 39.848 1.00 48.16 N

HETATM 3317 N2 NCO G 1 25.292 19.655 39.781 1.00 70.46 N

HETATM 3318 N3 NCO G 1 27.241 17.854 40.682 1.00 58.18 N

HETATM 3319 N4 NCO G 1 28.662 18.198 38.293 1.00 50.15 N

HETATM 3320 Nl NCO G 1 26.708 19.996 37.394 1.00 53.15 N

TER

HETATM 3321 N6 NCO H 1 19.582 -16.340 22.257 1.00 51.61 N

HETATM 3322 CO NCO H 1 20.232 -14.606 22.959 1.00 67.77 CO

HETATM 3323 N5 NCO H 1 20.882 -12.872 23.661 1.00 61.85 N

HETATM 3324 N2 NCO H 1 22.099 -15.258 22.851 1.00 48.20 N

HETATM 3325 N3 NCO H 1 20.095 -15.302 24.808 00 56.49 N

HETATM 3326 N4 NCO H 1 18.367 -13.951 23.069 00 64.26 N 66888-CU2610B-PROV Appendix 0

SAH_r boswi tch_structure (3) . txt

HETATM 3327 Nl NCO H 1 20.367 -13.910 21.110 1.00 46 .66 N

Γ fcK

HETATM 3328 N6 NCO I 1 30.352 -22.707 35.104 1.00 84 .42 N

HETATM 3329 CO NCO I 1 29.422 -21.812 36.605 1.00 73 .60 CO

HETATM 3330 N5 NCO I 1 28.489 -20.918 38.104 .1.00 70 .16 N

HETATM 3331 N2 NCO I 1 31.156 -21.561 37.527 1.00 53 .59 N

HETATM 3332 N3 NCO I 1 29.196 -23.558 37.510 1.00 85 .57 N

HETATM 3333 N4 NCO I 1 27.687 -22.067 35.683 1.00 69 .94 N

HETATM 3334 Nl NCO I 1 29.645 -20.066 35.699 1.00 55 .36 N

T 1

HETATM 3335 N6 NCO 3 1 16.905 9.566 26.289 1.00 42 .08 N

HETATM 3336 CO NCO 3 1 17.833 11.277 25.928 1.00 53 .80 CO

HETATM 3337 N5 NCO 3 1 18.762 12.989 25.569 1.00 58 .86 N

HETATM 3338 N2 NCO 3 1 18.006 11.591 27.876 1.00 50 .05 N

HETATM 3339 N3 NCO 3 1 19.573 10.333 25.926 1.00 55 .83 N

HETATM 3340 N4 NCO 3 1 17.661 10.963 23.980 1.00 46 .85 N

HETATM 3341 Nl NCO 3 1 16.094 12.225 25.929 1.00 60 .08 N

T 1CP

HETATM 3342 N6 NCO K 1 20.562 12.853 37.917 1.00 43, .73 N

HETATM 3343 CO NCO K 1 22.183 13.977 38.085 1.00 89, .99 CO

HETATM 3344 N5 NCO K 1 23.803 15.104 38.250 1.00 51. .32 N

HETATM 3345 N2 NCO K 1 23.159 12.758 36.868 1.00 38.86 N

HETATM 3346 N3 NCO K 1 22.771 12.899 39.639 1.00 47, .87 N

HETATM 3347 N4 NCO K 1 21.210 15.193 39.306 1.00 58, .62 N

HETATM 3348 Nl NCO K 1 21.595 15.056 36.533 1.00 42, .48 N TE

HETATM 3349 N6 NCO L 1 48.837 -0.379 10.733 1.00 70. .35 N

HETATM 3350 CO NCO L 1 49.932 1.268 10.831 1.00 95, .11 Co

HETATM 3351 N5 NCO L 1 51.029 2.914 10.925 1.00108. .20 N

HETATM 3352 N2 NCO L 1 50.463 0.809 12.682 1.00 67. .65 N

HETATM 3353 N3 NCO L 1 51.494 0.268 10.135 1.00 85. .47 N

HETATM 3354 N4 NCO L 1 49.401 1.726 8.979 1.00 86. 29 N

HETATM 3355 Nl NCO L 1 48.371 2.268 11.525 1.00 80.63 N

T 1FD

HETATM 3356 N6 NCO M 1 28.886 -23.122 29.447 1.00 52. .84 N

HETATM 3357 CO NCO M 1 29.124 -21.165 29.625 1.00 72. ,19 Co

HETATM 3358 N5 NCO M 1 29.358 -19.207 29.798 1.00 42. .21 N

HETATM 3359 N2 NCO M 1 29.423 -21.375 31.571 1.00 49. .89 N

HETATM 3360 N3 NCO M 1 31.067 -21.376 29.306 1.00 43. .51 N

HETATM 3361 N4 NCO M 1 28.826 -20.955 27.680 1.00 44. 68 N

HETATM 3362 Nl NCO M 1 27.181 -20.957 29.948 1.00 53. ,99 N TER

HETATM 3363 N6 NCO N 1 43.636 4.733 9.305 1.00 48. ,48 N

HETATM 3364 CO NCO N 1 44.366 6.037 10.603 1.00 76. ,21 CO

HETATM 3365 N5 NCO N 1 45.093 7.339 11.906 l.OO 51. 15 N

HETATM 3366 N2 NCO N 1 45.970 4.902 10.841 1.00 64. 09 N

HETATM 3367 N3 NCO N 1 43.460 5.069 12.074 1.00 49. 89 N

HETATM 3368 N4 NCO N 1 42. 64 7.175 10.366 1.00 47. 84 N

HETATM 3369 Nl NCO N 1 45.267 7.007 9.131 1.00 52. 78 N

1 Cl\

HETATM 3370 N6 NCO O 1 32.158 1.239 9.069 1.00 70. 09 N

HETATM 3371 CO NCO O 1 32.211 2.935 8.048 1.00 84. 72 CO

HETATM 3372 NS NCO O 1 32.266 4.630 7.027 1.00 71. 53 N

HETATM 3373 N2 NCO o 1 33.495 3.686 9.355 1.00 60. 15 N

HETATM 3374 N3 NCO o 1 33.719 2.237 6.972 1.00 68. 22 N

HETATM 3375 N4 NCO O 1 30.928 2.186 6.740 1.00 85. 79 N

HETATM 3376 Nl NCO O 1 30.704 3.631 9.127 1.00 69. 08 N TER

HETATM 3377 N6 NCO P 1 37.632 -18.515 36.847 1.00 68. 58 N

HETATM 3378 CO NCO P 1 37.004 -17.064 38.041 1.00 89. 50 CO

HETATM 3379 N5 NCO P 1 36.374 -15.612 39.231 1.00 55. 37 N

HETATM 3380 N2 NCO P 1 36.871 -18.354 39.537 1.00 79. 75 N

HETATM 3381 N3 NCO P 1 38.878 -16.668 38.545 1.00 80. 10 N z ozzzzz zozzzzz zozzzzz zozzzzz ZOZZZZZ 00000000000000000000 u u u u u

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000000000000000000000000000000000000000000000000000000000000000 66888-CU2610B-PROV Appendix D

SAH_ .ri boswi tch_structure C3) . txt

HETAT 3502 0 HOH S 84 -2.160 -1.662 28.221 1. 00 33 . 63 0

HETATM 3503 0 HOH S 85 28.363 -23. 509 33.146 1. 00 57. 32 0

HETATM 3504 0 HOH S 86 16.803 -8.112 65. 359 1. 00 36. 71 0

HETATM 3505 0 HOH S 87 26.719 -7.728 44.657 1. 00 38. 27 0

HETATM 3506 0 HOH S 88 -0. 165 -6.973 33.861 1. 00 41. 45 0

HETATM 3507 0 HOH S 89 14.636 -7.866 31.191 1. 00 43 . 57 0

HETATM 3508 0 HOH s 90 15.416 -16. 520 39.411 1. 00 33 . 44 0

HETATM 3509 0 HOH s 91 23.308 -26.940 26.477 1. 00 41. 32 0

HETATM 3510 0 HOH s 92 22. 145 -24. 330 4.159 1. 00 56. 85 0

HETATM 3511 0 HOH s 93 -1.727 3.014 31.812 1. 00 42 . 93 0

HETATM 3512 0 HOH s 94 15. 577 -11.060 3.037 1. 00 48 . 02 0

HETATM 3513 0 HOH s 95 0.866 0. 704 34.076 1. 00 49. 91 0

HETATM 3514 0 HOH s 96 5.828 -3.469 32.691 1. 00 31. 24 0

HETATM 3515 0 HOH s 97 39. 199 11.985 18.725 1. 00 63 . 06 0

HETATM 3516 0 HOH s 98 38.286 -14.171 -8.603 1. 00 47. 70 0

HETATM 3517 0 HOH s 99 45. 760 -4.948 17.675 1. 00 35 . 91 0

HETATM 3518 0 HOH s 100 46.896 -10. 566 0.000 1. 00 54. 17 0

HETATM 3519 0 HOH s 101 24. 355 -18. 744 5.614 1. 00 36. 52 0

HETATM 3520 0 HOH s 102 29. 307 19.859 19.804 1. 00 38. 38 0

HETATM 3521 0 HOH s 103 24.327 -11.160 55.141 1. 00 33 . 04 0

HETATM 3522 0 HOH s 104 4.776 -18.230 42.492 1. 00 41. 80 0

HETATM 3523 0 HOH s 105 4.958 -1. 386 28.821 1.00 40. 50 0

HETATM 3524 0 HOH s 106 46.896 -7.981 0.000 1. 00 53 . 08 0

HETATM 3525 0 HOH s 107 1.616 -8.770 29.830 1. 00 39. 48 0

HETATM 3526 0 HOH s 108 29.285 16. 155 2.916 1. 00 38. 00 0

HETATM 3527 0 HOH s 109 1. 351 -7.064 36.949 1. 00 43 . 96 0

HETATM 3528 0 HOH s 110 -1.676 -4.959 32.871 1. 00 39. 59 0

HETATM 3529 0 HOH s 111 37. 520 24.801 18.942 1. 00 48. 67 0

HETATM 3530 0 HOH s 112 20.894 12.140 28.685 1. 00 33 . 54 0

HETATM 3531 0 HOH s 113 12.276 9.777 44.259 1. 00 50. 39 0

HETATM 3532 0 HOH s 114 22.494 -14. 382 26.995 1. 00 35 . 84 0

HETATM 3533 0 HOH 5 115 17.299 -8.173 35.426 1. 00 38. 62 0

HETATM 3534 0 HOH s 116 28.969 17.849 21.530 1. 00 40. 41 0

HETATM 3535 0 HOH s 117 45. 390 -9.109 9.456 1. 00 46. 26 0

HETATM 3536 0 HOH s 118 21.287 19.775 34.014 1. 00 36. 04 0

HETATM 3537 0 HOH s 119 33.764 25.990 19.673 1. 00 45 . 88 0

HETATM 3538 0 HOH s . 120 20. 374 17.297 33.182 1. 00 29. 73 0

HETATM 3539 0 HOH s 121 36.758 27.290 41.009 1. 00 34. 76 0

HETATM 3540 0 HOH s 122 -2.044 4.284 29. 363 1. 00 46. 72 0

HETATM 3541 0 HOH s 123 32.036 -26.474 14.907 1. 00 35 . 07 0

HETATM 3542 0 HOH s 124 23.065 -17.755 51. 550 1. 00 22 . 26 0

HETATM 3543 0 HOH s 125 -0.247 2 .141 29. 503 1. 00 49. 33 0

HETATM 3544 0 HOH s 126 19.777 28.294 20. 583 1. 00 48. 55 0

HETATM 3545 0 HOH s 127 24.977 -15.847 51.401 1.00 29. 66 0

HETATM 3546 0 HOH s 128 20.026 -13.095 13.817 1. 00 59. 81 0

HETATM 3547 0 HOH s 129 9.969 1.401 39.061 1. 00 44. 66 0

HETATM 3548 0 HOH s 130 25. 557 -9.679 52.841 1. 00 51.42 0

HETATM 3549 0 HOH s 131 41. 328 -11.136 2.168 1. 00 33. 08 o

HETATM 3550 0 HOH s 132 26.677 25.878 2.272 1. 00 38. 02 0

HETATM 3551 0 HOH s 133 37.293 -9.684 15.032 1.00 52. 43 0

HETATM 3552 0 HOH s 134 24. 504 -23.937 5.380 1. 00 34. 83 0

HETATM 3553 0 HOH s 135 47.455 -7. 348 4.878 1. 00 48. 82 0

HETATM 3554 0 HOH s 136 18.771 18.164 19.050 1. 00 32. 74 0

HETATM 3555 0 HOH s 137 29.814 22 . 585 28.634 1. 00 34. 98 0

HETATM 3556 0 HOH s 138 22. 371 -11.209 51.773 1. 00 39. 36 o

HETATM 3557 0 HOH 5 139 38.271 6. 746 16.189 1. 00 37. 15 o

HETATM 3558 0 HOH s 140 16.830 -19.766 6.164 1. 00 62. 78 o

HETATM 3559 0 HOH s 141 30.060 17.682 41.227 1.00 52. 43 o

HETATM 3560 0 HOH s 142 -4.780 -1.949 34.462 1. 00 51. 62 o

HETATM 3561 0 HOH s 143 31.620 -19.603 32.812 1. 00 43. 00 0

HETATM 3562 0 HOH s 144 5.860 -13.974 50.121 1. 00 51.15 0

HETATM 3563 0 HOH s 145 24.902 -17.478 8.901 1.00 41. 31 0

HETATM 3564 0 HOH s 146 13.863 -8.631 33.821 1. 00 48. 17 o 66888-CU2610B-PROV Appendix D

SAH_ri boswi :h_structure (3) . txt

HETAT 3565 0 HOH S 147 37 .233 -13. 597 -11.097 1.00 27.97 o

HETATM 3566 0 HOH S 148 46 .569 -16.030 -9.716 1.00 34.49 O

HETATM 3567 0 HOH S 149 4 .163 -7.767 38. 373 1.00 41.93 O

HETATM 3568 0 HOH S 150 21.066 -13.269 57.298 1.00 45.49 O

HETATM 3569 0 HOH S 151 16 .805 -6. 339 46.424 1.00 46.08 O

HETATM 3570 0 HOH S 152 19 .728 -11.141 55. 580 1.00 35.9S O

HETATM 3571 0 HOH S 153 23 .049 -28.356 28.901 1.00 45.42 O

HETATM 3572 0 HOH s 154 16 .660 -4.094 45.011 1.00 42 .16 O

HETATM 3573 0 HOH s 155 3 .247 -24.965 44. 377 1.00 46.41 O

HETATM 3574 0 HOH s 156 -2 .305 -18.086 27. 562 1.00 30.77 O

HETATM 3575 0 HOH s 157 23 . 387 -6.672 58. 337 1.00 35. 32 O

HETATM 3576 0 HOH s 158 30 .011 -17.590 -11. 113 1.00 22 .67 O

HETATM 3577 0 HOH s 159 24 .093 16.024 25.433 1.00 39. 56 O

HETATM 3578 0 HOH s 160 -5 .370 -10.798 36.973 1.00 47. 53 O

HETATM 3579 0 HOH s 161 1 .367 -20.015 31.084 1.00 28.00 O

HETATM 3580 0 HOH s 162 43 .925 -2.102 1. 768 1.00 37.18 O

HETATM 3581 0 HOH s 163 36.615 -23.717 -3.597 1.00 35 .72 O

HETATM 3582 0 HOH s 164 23 .727 -4.750 60. 310 1.00 33.28 O

HETATM 3583 0 HOH s 165 12 .838 18.169 -0.621 1.00 43. 57 O

HETATM 3584 0 HOH s 166 36 , .855 -9.604 -0.218 1.00 43. 37 O

HETATM 3585 0 HOH s 167 33 .260 7.455 6.225 1.00 46. 53 O

HETATM 3586 0 HOH s 168 -3 , .041 -13.797 30.451 1.00 44 .31 O

HETATM 3587 0 HOH s 169 24 , .051 -21.376 36.055 1.00 41. 53 . O

HETATM 3588 0 HOH s 170 21. .955 -20.360 30.670 1.00 35 .38 0

HETATM 3589 0 HOH s 171 47 , , 407 3.820 8.614 1.00 43 . 11 0

HETATM 3590 0 HOH s 172 9. . 553 30.932 20.509 1.00 37.80 O

HETATM 3591 0 HOH s 173 30.185 14.971 -4.295 1.00 61.90 0

HETATM 3592 0 HOH s 174 22.689 18.372 39.964 1.00 44.90 0

HETATM 3593 0 HOH s 175 8. .897 30.333 11.538 1.00 37.16 0

HETATM 3594 0 HOH s 176 0 , .585 -2.447 34. 343 1.00 38.07 0

HETATM 3595 0 HOH s 177 20. , 794 17.065 47.441 1.00 48. 54 0

HETATM 3S96 0 HOH s 178 36. , 526 15.844 4.139 1.00 50.93 0

HETATM 3597 0 HOH s 179 24. , 398 -18.929 34.093 1.00 43. 53 0

HETATM 3598 0 HOH s 180 5. , 182 5.648 27.187 1.00 39. 50 0

HETATM 3599 0 HOH s 181 28. , 151 4.151 -4.945 1.00 49. 50 0

HETATM 3600 0 HOH s 182 29.330 -15.988 -8.975 1.00 35. 10 O

HETATM 3601 0 HOH s 183 41.354 -10. 724 -0.464 1.00 40.72 0

HETATM 3602 0 HOH s 184 21. , 062 25. 380 4.216 1.00 30.90 0

HETATM 3603 0 HOH s 185 12.987. - 5.758 44.872 1.00 34.94 0

HETATM 3604 0 HOH s 186 -2. , 551 -19.441 31.644 1.00 26. 97 0

HETATM 3605 0 HOH s 187 44. 651 -17.472 21.696 1.00 67.69 0

HETATM 3606 0 HOH s 188 13. 341 10.947 24.862 1.00 38.43 0

HETATM 3607 0 HOH s 189 20. , 249 27. 322 2.658 1.00 38.96 0

HETATM 3608 0 HOH s 190 4. 267 -19. 502 38.834 1.00 45. 53 0

HETATM 3609 0 HOH s 191 17. 082 -12 .898 -5.394 1.00 48. 37 0

HETATM 3610 0 HOH s 192 7. 178 30.468 14.348 1.00 33.01 0

HETATM 3611 0 HOH s 193 23. 512 18.228 6.856 1.00 44. 51 0

HETATM 3612 0 HOH s 194 34. 482 -13.124 8.044 1.00 32. 52 0

HETATM 3613 0 HOH s 195 30. 817 -27.857 10.851 1.00 33.44 0

HETATM 3614 0 HOH s 196 12. 425 -23. 562 41.124 1.00 34.67 0

HETATM 3615 0 HOH s 197 0. 600 -0.157 30.772 1.00 38. 54 0

HETATM 3616 0 HOH s 198 34. 555 23.946 -0.989 1.00 41. 51 0

HETATM 3617 0 HOH s 199 40. 604 24.821 32.151 1.00 49.69 0

HETATM 3618 0 HOH s 200 35. 906 -14.221 12.495 1.00 34.49 0

HETATM 3619 0 HOH s 201 18. 502 19.414 16.609 1.00 31.11 0

HETATM 3620 0 HOH s 202 16.711 3.293 33.685 1.00 41.47 O

HETATM 3621 0 HOH s 203 -1. 523 -22 .095 30.696 1.00 29. 59 0

HETATM 3622 0 HOH s 204 9. 189 32 .733 10.260 1.00 28.84 O

HETATM 3623 0 HOH s 205 39. 406 18.578 29.112 1.00 41.86 0

HETATM 3624 0 HOH s 206 7. 414 -9.890 28.603 1.00 35. 52 O

HETATM 3625 0 HOH s 207 42. 544 7.589 1.633 1.00 45.49 O

HETATM 3626 0 HOH s 208 -2. 649 -23.907 29.098 1.00 26.22 0

HETATM 3627 0 HOH s 209 10.051 28.105 13.060 1.00 31.22 0 66888-CU2610B-PROV Appendix 0

SAH_ri boswi :h_st njctu re (3) . txt

HETATM 3628 0 HOH S 210 -4 .223 -4.210 32.510 1.00 54.43 O

HETATM 3629 0 HOH s 211 37 .029 -6. 732 44.609 1.00 41.87 O

HETATM 3630 0 HOH s 212 41.252 11.091 20.482 1.00 61.12 O

HETATM 3631 0 HOH s 213 35 .749 -11.466 12.078 1.00 34.56 O

HETATM 3632 0 HOH s 214 33 .850 15.066 4.240 1.00 41.97 O

HETATM 3633 0 HOH s 215 18.714 -14.282 30.407 1.00 32 .41 O

HETATM 3634 0 HOH s 216 14 .024 13.099 -2.419 1.00 63.52 O

HETATM 3635 0 HOH s 217 46 .977 6.827 15.032 1.00 44 .04 O

HETATM 3636 0 HOH s 218 17 .816 22.297 17.874 1.00 34.80 O

HETATM 3637 0 HOH s 219 22 .829 -17.899 31.437 1.00 40.13 O

HETATM 3638 0 HOH s 220 20 .024 14.820 29.126 1.00 35 .71 o

HETATM 3639 0 HOH s 221 9 .024 17.876 23.781 1.00 41.44 O

HETATM 3640 0 HOH s 222 9 .434 33.179 12.999 1.00 31.24 O

HETATM 3641 0 HOH s 223 40 .408 21.151 28.572 1.00 48.74 O

HETATM 3642 0 HOH s 224 12 . 775 -6.683 35.778 1.00 35.88 O

HETATM 3643 0 HOH s 225 0. 761 10.110 38.562 1.00 49. 56 0

HETATM 3644 0 HOH s 226 21.281 -13.695 51.314 1.00 36.43 O

HETATM 3645 0 HOH s 227 .829 31.818 16.538 1.00 27.43 O

HETATM 3646 0 HOH s 228 -4 .865 -15. 562 31.185 1.00 27. 98 O

HETATM 3647 0 HOH s 229 21. 343 17.551 26.247 1.00 39.62 O

HETATM 3648 0 HOH s 230 10 , . 506 31. 504 16.702 1.00 29. 98 O

HETATM 3649 0 HOH s 231 19 . 592 -16.433 18.564 1.00 39. 58 O

HETATM 3650 0 HOH s 232 11. , 002 -17.697 1.875 1.00 47.06 O

HETATM 3651 0 HOH s 233 9 , .412 28.690 15.717 1.00 41. 34 O

HETATM 3652 0 HOH s 234 13 , .262 18. 369 -3.464 1.00 41.78 O

HETATM 3653 0 HOH s 235 17. .215 -4.229 36.662 1.00 41. 30 O

HETATM 3654 0 HOH s 236 10 , .290 -27.323 40.653 1.00 31.62 O

HETATM 3655 0 HOH s 237 13 , .850 15.687 - 3.831 1.00 43. 33 O

HETATM 3656 0 HOH s 238 6. .675 -15.364 -2.635 1.00 47.16 O

HETATM 3657 0 HOH s 239 18. .902 -17.130 30.149 1.00 38.27 O

HETATM 3658 0 HOH s 240 30. .280 10.143 7.714 1.00 34.74 O

HETATM 3659 0 HOH s 241 31. .693 14 .915 -7.701 1.00 58. 51 O

HETATM 3660 0 HOH s 242 15. . 566 -4.804 34.491 1.00 39.88 O

HETATM 3661 0 HOH s 243 -5. 399 2 .879 16.190 1.00 56.79 O

HETATM 3662 0 HOH s 244 8. 306 -16.778 -0.823 1.00 45.63 O

HETATM 3663 0 HOH s 245 5. 423 9.168 23.766 1.00 56.01 O

HETATM 3664 0 HOH s 246 13. 167 -5 .440 31.178 1.00 16. 77 O

HETATM 3665 0 HOH s 247 11. , 214 -20.710 20.429 1.00 46.48 O

HETATM 3666 0 HOH s 248 16. 892 27 .642 9.833 1.00 28.80 O

HETATM 3667 0 HOH s 249 42. 063 -17.648 24.057 1.00 47.95 O

HETATM 3668 0 HOH s 250 10. 655 -22 .723 18.624 1.00 45. 39 O

HETATM 3669 0 HOH s 251 10.971 -22 .445 9.093 1.00 67. 54 O

HETATM 3670 0 HOH s 252 30. 314 12 .029 4.464 1.00 38.91 O

HETATM 3671 0 HOH s 253 27. 706 11.472 2.023 1.00 47.44 O

HETATM 3672 0 HOH s 254 26.020 -25.703 16.007 1.00 36.03 O

HETATM 3673 0 HOH s 255 11.481 -23.035 6.514 1.00 50. 50 O

HETATM 3674 0 HOH s 256 7. 179 4.490 41.687 1.00 41.03 O

HETATM 3675 0 HOH s 257 39. 283 27.167 30.973 1.00 41. 17 O

HETATM 3676 0 HOH s 258 27. 170 -19.795 33.468 1.00 43.64 O

HETATM 3677 0 HOH s 259 20. 373 32.190 17.194 1.00 51. 30 O

HETATM 3678 0 HOH s 260 14. 146 -32 .481 14.076 1.00 49. 77 O

HETATM 3679 0 HOH s 261 21. 478 -17. 387 14.130 1.00 40. 14 O

HETATM 3680 0 HOH s 262 29. 803 - 30.243 -5.096 1.00 45. 17 O

HETATM 3681 0 HOH s 263 11. 784 -22.820 38.635 1.00 45. 12 O

HETATM 3682 0 HOH s 264 42. 883 -23.665 6.030 1.00 35.43 O

HETATM 3683 0 HOH s 265 26.048 -13.087 47.562 1.00 37.41 O

HETATM 3684 0 HOH s 266 -0. 834 -7.124 29.051 1.00 39.18 O

HETATM 3685 0 HOH s 267 57. 056 -15 .484 14.844 1.00 26.80 O

HETATM 3686 0 HOH s 268 25. 057 29.614 21.165 1.00 33. 33 O

HETATM 3687 0 HOH s 269 12. 659 -18.894 -1.843 1.00 44.73 O

HETATM 3688 0 HOH s 270 -2. 645 0. 967 28.943 1.00 39. 68 O

HETATM 3689 0 HOH s 271 12. 404 -16. 147 -1.803 1.00 49. 51 O

HETATM 3690 0 HOH s 272 16. 284 -15.003 31.663 1.00 56.10 O 66888-CU2610B-PROV Appendix 0

SAH_ .riboswi tch_structure C3) . t t

HETATM 3691 0 HOH S 273 15 , .834 26.596 12. .781 1. , 00 56.92 o

HETATM 3692 0 HOH S 274 1 .657 -14.920 35. .746 1 , ,00 30 .91 o

HETATM 3693 0 HOH S 275 17.715 -6.914 62. , 977 1. , 00 60.14 o

HETATM 3694 0 HOH S 276 23 , .840 26.813 9. .499 1. , 00 45 , .68 o

HETATM 3695 0 HOH S 277 26. .727 -7.432 40. 566 1. , 00 45. .81 o

HETATM 3696 0 HOH S 278 2. , 589 -19.958 35. 588 1. , 00 42.59 o

HETATM 3697 0 HOH S 279 29.914 14.691 5. .217 1. , 00 40. .13 o

HETATM 3698 0 HOH S 280 22, ,999 -13.640 10. 341 1. 00 53. .55 o

HETATM 3699 0 HOH S 281 36, .997 -17.477 32. 966 1. , 00 38.22 o

HETATM 3700 0 HOH S 282 36, .907 -12.573 14. 527 1. 00 43. . 58 o

HETATM 3701 0 HOH S 283 38. , 196 -3.267 6. , 182 1. 00 49. .50 o

HETATM 3702 0 HOH s 284 15 , , 095 -3.097 52. , 213 1. 00 55. , 34 o

HETATM 3703 0 HOH s 285 29. , 772 -10. 504 10.266 1. 00 25 . 42 o

HETATM 3704 0 HOH s 286 45 , .475 7.264 1. , 580 1. 00 44. 18 o

HETATM 3705 0 HOH s 287 43. .450 -6.202 6. 375 1. 00 44. 88 o

HETATM 3706 0 HOH s 288 46. .043 -9.998 21. 295 1. 00 43 . 02 o

HETATM 3707 0 HOH • s 289 8. .351 -14.127 48. 540 1. 00 36. 78 o

HETATM 3708 0 HOH s 290 15. , 968 30.219 26.490 1. 00 45 . 47 o

HETATM 3709 0 HOH s 291 34. . 379 -28.683 8. 409 1. 00 34. 74 o

HETATM 3710 0 HOH s 292 35. , 399 -5.655 41.430 1. 00 43 . 37 o

HETATM 3711 0 HOH s 293 18. .744 -16.620 36. 808 1. 00 31. 87 o

HETATM 3712 0 HOH s 294 32. 515 -15.351 -1. 849 1. 00 33 . 80 o

HETATM 3713 0 HOH s 295 17. 331 5.386 35. 384 1. 00 34. 24 o

HETATM 3714 0 HOH s 296 -2. 363 -7.121 31. 347 1. 00 41. 35 o

HETATM 3715 0 HOH s 297 1. .450 11.681 31. 794 1. 00 45 . 83 o

HETATM 3716 0 HOH s 298 47. 633 3.940 21. 800 1. 00 53. 78 o

HETATM 3717 0 HOH s 299 37. 206 -18.596 11. 813 1. 00 39. 13 o

HETATM 3718 0 HOH s 300 3. 454 -10.347 54.420 1. 00 72 . 31 o

HETATM 3719 0 HOH s 301 23.098 -16.100 16. 552 1. 00 37. 79 o

HETATM 3720 0 HOH s 302 5. 926 1.484 42. 022 1. 00 40. 85 o

HETATM 3721 0 HOH s 303 28. 249 -13.621 . 4. 027 1. 00 33 . 61 o

HETATM 3722 0 HOH s 304 -5. 446 -1.640 22. 051 1. 00 43 . 73 o

HETATM 3723 0 HOH s 305 22. 532 11.120 -6. 213 1. 00 73. 19 o

HETATM 3724 0 HOH s 306 48. 447 -13.748 10. 651 1. 00 47. 46 o

HETATM 3725 0 HOH s 307 28. 684 -18. 530 -6. 304 1. 00 35. 80 o

HETATM 3726 0 HOH s 308 49. 129 -14.056 14.055 1. 00 47.28 o

HETATM 3727 0 HOH s 309 5. 500 -18.065 -2. 820 1. 00 47. 82 o

HETATM 3728 0 HOH s 310 27. 830 -15.057 48. 343 1. 00 40. 72 o

HETATM 3729 0 HOH s 311 24.454 18.384 33.930 1. 00 33 . 47 o

HETATM 3730 0 HOH s 312 43. 626 -24.140 -1. 751 1. 00 49. 05 o

HETATM 3731 0 HOH s 313 -S. 984 -16.826 33. 247 1. 00 27. 02 o

HETATM 3732 0 HOH s 314 10. 540 8.440 29. 882 1. 00 43 . 73 o

HETATM 3733 0 HOH s 315 38. 128 -5.931 41. 596 1. 00 48. 80 o

HETATM 3734 0 HOH s 316 4. 894 4.053 42. 514 1. 00 53 . 64 o

HETATM 3735 0 HOH s 317 3. 511 -17.318 35. 601 1. 00 34. 75 o

HETATM 3736 0 HOH s 318 22. 187 -11.489 20. 037 1. 00 43 . 08 o

HETATM 3737 0 HOH s 319 1. 551 -11.985 55. 834 1. 00 50. 39 o

HETATM 3738 0 HOH s 320 7. 264 16.642 34. 393 1.00 45. 90 o

HETATM 3739 0 HOH s 321 9. 328 -8.034 28. 616 1. 00 42. 01 o

HETATM 3740 0 HOH s 322 36. 655 23. 540 15. 333 1. 00 41. 83 o

HETATM 3741 0 HOH s 323 21. 859 -18.603 16. 992 1. 00 37. 34 o

HETATM 3742 0 HOH s 324 29. 010 36.853 16. 656 1. 00 50. 48 o

HETATM 3743 0 HOH s 325 5. 425 -8.836 27. 068 1. 00 45. 87 o

HETATM 3744 0 HOH s 326 37. 076 18.501 3. 630 1. 00 33. 93 o

HETATM 3745 0 HOH s 327 30. 540 -18.990 38. 140 1. 00 50. 33 o

HETATM 3746 0 HOH s 328 24. 607 -12 .766 12. 672 1. 00 36. 21 o

HETATM 3747 0 HOH s 329 18. 276 30. 510 16. 373 1. 00 41. 78 o

HETATM 3748 0 HOH s 330 38. 688 23.950 21. 380 1. 00 48. 80 o

HETATM 3749 0 HOH s 331 8. 467 8.374 37. 152 1. 00 34. 92 o

HETATM 3750 0 HOH s 332 9. 870 -4.399 46. 159 1. 00 34. 72 o

HETATM 3751 0 HOH s 333 19. 632 -17.767 26. 623 1. 00 33. 18 o

HETATM 3752 0 HOH s 334 17. 113 5.099 -0. 101 1. 00 51. 51 o

HETATM 3753 0 HOH s 335 29. 658 9.400 4. 750 1. 00 46. 32 o OW1B8-CU2610B-PROV Appendix D

SAH_ri boswi tch_structu re (3) . txt

HETAT 3754 0 HOH S 336 46.896 -5.266 0.000 1.00 52 .88 0

HETATM 3755 0 HOH S 337 37.983 -18.906 14.364 1.00 36 .06 0

HETATM 3756 0 HOH S 338 56.186 -2.594 20.373 1.00 49 .67 0

HETATM 3757 0 HOH S 339 9.288 5.853 30.406 1.00 54 . 54 0

HETATM 3758 0 HOH S 340 38.537 29.647 29.328 1.00 39 .34 0

HETATM 3759 0 HOH S 341 42.117 24.785 34.462 1.00 30 .77 0

HETATM 3760 0 HOH S 342 9.662 -17.440 36.353 1.00 50 .20. 0

HETATM 3761 0 HOH S 343 10.754 -25.437 37. 592 1.00 44 .80 0

HETATM 3762 0 HOH S 344 19.093 -16.329 39.674 1.00 32 .21 o

HETATM 3763 0 HOH S 345 13.671 -6.314 38.635 1.00 41 .90 o

HETATM 3764 0 HOH S 346 19.213 -18.998 40.422 1.00 47 .38 o

HETATM 3765 0 HOH s 347 6.799 -13.512 1. 574 1.00 49 .76 o

HETATM 3766 0 HOH s 348 35.494 22 .099 32.604 1.00 42 .45 o

HETATM 3767 0 HOH s 349 31.279 -17.356 21.856 1.00 30 .60 o

HETATM 3768 0 HOH s 350 39.751 13.115 32.507 1.00 48 . 56 o

HETATM 3769 0 HOH s 351 19.934 39.666 23.000 1.00 40 . 52 o

HETATM 3770 0 HOH s 352 31. 530 18.716 -7.323 1.00 40 . 32 o

HETATM 3771 0 HOH s 353 21.029 27.277 23.069 1.00 50 .03 o

HETATM 3772 0 HOH s 354 -3.446 -9.321 34.156 1.00 49 .97 o

HETATM 3773 0 HOH s 355 33. 391 -12.679 5.513 1.00 47 . 58 o

HETATM 3774 0 HOH s 356 32 .885 1.695 4.304 1.00 48 .49 o

HETATM 3775 0 HOH s 357 37.226 -15.982 10.667 1.00 33 . 52 o

HETATM 3776 0 HOH s 358 10.613 6.515 27.612 1.00 42 . .88 o

HETATM 3777 0 HOH s 359 -1.163 -6.678 17.732 1.00 46. . 75 o

HETATM 3778 0 HOH s 360 42 .982 -16.924 -4.680 1.00 42 , .41 o

HETATM 3779 0 HOH s 361 22 .118 30.477 1.650 1.00 61. .07 o

HETATM 3780 0 HOH s 362 41. 709 20.226 30.832 1.00 36. . 51 o

HETATM 3781 0 HOH s 363 21.777 -11.204 46.955 1.00 55. . 91 o

HETATM 3782 0 HOH s 364 17.289 -6.186 60.332 1.00 37. . 31 o

HETATM 3783 0 HOH s 365 15.036 12.089 9.047 1.00 46. . 57 o

HETATM 3784 0 HOH s 366 48.012 7. 579 12.154 1.00 53 . , 42 o

HETATM 3785 0 HOH s 367 13.464 5.467 29.614 1.00 38. , 08 o

HETATM 3786 0 HOH s 368 10.255 -20. 584 6.303 1.00 60 , , 90 o

HETATM 3787 0 HOH s 369 17.182 -8.819 49.533 1.00 53 . 70 o

HETATM 3788 0 HOH s 370 31.962 18.291 -10.251 1.00 47. 17 o

HETATM 3789 0 HOH s 371 18. 345 25.465 14.854 1.00 42 . 69 o

HETATM 3790 0 HOH s 372 17.630 22.789 14.802 1.00 42 . 64 o

HETATM 3791 0 HOH s 373 -5.204 -13.817 35.768 1.00 38. 92 o

HETATM 3792 0 HOH s 374 9.703 11.864 18.200 1.00 45 . , 81 o

HETATM 3793 0 HOH s 375 19.009 30.703 13.498 1.00 36. 14 o

HETATM 3794 0 HOH s 376 39. 572 20.782 37.497 1.00 43. 00 o

HETATM 3795 0 HOH s 377 -4.780 -11.604 34.462 1.00 32. 60 o

HETATM 3796 0 HOH s 378 21.756 30.485 9.819 1.00 40. 66 o

HETATM 3797 0 HOH s 379 36.117 27.130 38.312 1.00 22. 14 o

HETATM 3798 0 HOH s 380 26.964 -12 .045 49.709 1.00 45. 59 o

HETATM 3799 0 HOH s 381 43.472 27.737 21.431 1.00 49. 98 o

HETATM 3800 0 HOH s 382 55.452 -17. 551 15.448 1.00 43. 39 o

HETATM 3801 0 HOH s 383 42.012 -16.260 21.665 1.00 72. 12 o

HETATM 3802 0 HOH s 384 20.022 0.430 50.064 1.00 51. 49 o

HETATM 3803 0 HOH s 385 20.788 -1.040 52.410 1.00 54. 87 o

HETATM 3804 0 HOH s 386 19.656 -11.033 52.496 1.00 54. 02 o

HETATM 3805 0 HOH s 387 19. 506 5.043 37.285 1.00 38. 25 o

HETATM 3806 0 HOH s 388 30. 547 15. 124 44.678 1.00 49. 61 o

HETATM 3807 0 HOH s 389 32.834 11. 976 46.243 1.00 57. 92 o

HETATM 3808 0 HOH s 390 14.423 -4. 151 37.152 1.00 47. 50 o

HETATM 3809 0 HOH s 391 -3.036 -4.068 35.037 1.00 52 . 89 0

HETATM 3810 0 HOH s 392 21. 504 4. 733 34.951 1.00 39. 54 o

HETATM 3811 0 HOH s 393 9.018 15. 146 15. 320 1.00 43. 01 o

HETATM 3812 0 HOH s 394 41.707 -14.684 27.742 1.00 39.16 o

HETATM 3813 0 HOH s 395 38.335 18. 543 41.751 1.00 40. 55 o

HETATM 3814 0 HOH s 396 7.786 13.649 17. 318 1.00 45. 47 o

HETATM 3815 0 HOH s 397 31.135 -14. 710 22. 540 1.00 31. 54 o

HETATM 3816 0 HOH s 398 36.665 33. 588 14.658 1.00 38. 89 o 66888-CU2610B-PROV Appendix D

SAH_ri boswi tch_structure C3) . txt

HETATM 3817 0 HOH S 399 13. 365 -7 .047 28.680 1.00 40.16 0

HETATM 3818 0 HOH S 400 1.851 20 .103 31.814 1.00 49.71 0

HETATM 3819 0 HOH S 401 40.455 13.860 0.067 1.00 36.69 0

HETATM 3820 0 HOH S 402 20.464 19 .756 24.535 1.00 42.28 0

HETATM 3821 0 HOH S 403 22.434 -19 .033 19.709 1.00 40.01 0

HETATM 3822 0 HOH S 404 31.690 -10 , .623 29.027 1.00 37.47 0

HETATM 3823 0 HOH S 405 32.212 -15 , .650 9.306 1.00 38. 71 0

HETATM 3824 0 HOH S 406 20.775 22 .584 24.976 1.00 46.25 0

HETATM 3825 0 HOH 5 407 42.623 18. .177 25.253 1.00 49.29 0

HETATM 3826 0 HOH S 408 34.862 13. .520 14.282 1.00 49.11 o

HETATM 3827 0 HOH S 409 24.916 -21. ,618 3.890 1.00 38. 78 o

HETATM 3828 0 HOH S 410 40. 520 -14. .264 25. 154 1.00 42.41 o

HETATM 3829 0 HOH S 411 24.952 20. .888 34.545 1.00 46.41 o

HETATM 3830 0 HOH S 412 20. 397 19. .798 1.138 1.00 49.41 o

HETATM 3831 0 HOH S 413 33.873 23. , 729 30.269 1.00 41.67 o

HETATM 3832 0 HOH S 414 25.702 9. .386 1.156 1.00 47.27 o

HETATM 3833 0 HOH S 415 29.461 -9.849 31.892 1.00 36. 57 o

HETATM 3834 0 HOH S 416 -5.100 3. , 046 38.895 1.00 58. 86 o

HETATM 3835 0 HOH s 417 -5. 506 1. , 155 19.893 1.00 54.01 o

HETATM 3836 0 HOH 5 418 40. 340 -0. 906 18.743 1.00 44.22 o

HETATM 3837 0 HOH S 419 37. 120 -6. 169 11. 595 1.00 38.00 o

HETATM 3838 0 HOH s 420 26.867 5. 406 6.431 1.00 65.93 o

HETATM 3839 0 HOH s 421 21. 277 36. 630 19.044 1.00 50.07 o

HETATM 3840 0 HOH s 422 -0.683 -4. 370 37.131 1.00 41. 58 o

HETATM 3841 0 HOH s 423 38.953 24. 156 7. 380 1.00 43.65 o

HETATM 3842 0 HOH s 424 16.120 -7. 162 37.658 1.00 45. 41 o

HETATM 3843 0 HOH s 425 1.213 3. 950 24.879 1.00 S3. 1 o

HETATM 3844 0 HOH s 426 30.489 -14. 525 25.256 1.00 43. 97 o

HETATM 3845 0 HOH s 427 15.907 7. 930 22.666 1.00 46. 47 o

HETATM 3846 0 HOH s 428 32 .917 9. 567 40.038 1.00 39.83 o

HETATM 3847 0 HOH s 429 24.076 -7. 398 55.616 1.00 43.67 o

HETATM 3848 0 HOH s 430 42.117 12. 579 34.462 1.00 34. 13 o

HETATM 3849 0 HOH s 431 16.817 19. 518 11. 515 1.00 47. 20 o

HETATM 3850 0 HOH s 432 33.352 -16. 741 -5.856 1.00 48. 78 o

HETATM 3851 0 HOH s 433 -4.780 -6. 106 34.462 1.00 52. 85 o

HETATM 3852 0 HOH s 434 18.434 30. 642 7.107 1.00 48.94 o

HETATM 3853 0 HOH s 435 30.374 -19. 644 -8.637 1.00 48.94 o

HETATM 3854 0 HOH s 436 34 .887 29. 265 41. 501 1.00 48. 94 o

HETATM 3855 0 HOH s 437 42.117 9. 641 34.462 1.00 48.94 o

HETATM 3856 0 HOH s 438 44.812 -15. 874 -11.921 1.00 48.94 o

HETATM 3857 0 HOH s 439 24.446 7. 811 7.769 1.00 48.94 o

HETATM 3858 0 HOH s 440 22.350 12 . 135 1.446 1.00 48.94 o

HETATM 3859 0 HOH s 441 6.698 -16. 073 41.265 1.00 48.94 o

HETATM 3860 0 HOH s 442 30.637 20.657 -9.701 1.00 48.94 o

HETATM 3861 0 HOH s 443 24.309- 31. 140 19.039 1.00 48.94 o

HETATM 3862 0 HOH s 444 13.362 6. 174 43.787 1.00 48.94 o

HETATM 3863 0 HOH s 445 18.416 19. 293 13.706 1.00 48.94 o

HETATM 3864 0 HOH s 446 29.760 -26. 905 13.008 1.00 48.94 o

HETATM 3865 0 HOH s 447 9.945 -24. 526 40.929 1.00 48.94 o

HETATM 3866 0 HOH s 448 24.467 -12 .988 20.124 1.00 48.94 o

HETATM 3867 0 HOH s 449 48. 316 -24. 048 14.932 1.00 48.94 o

HETATM 3868 0 HOH s 450 24.858 29. 158 17.093 1.00 48.94 o

HETATM 3869 0 HOH s 451 21.934 -27. 863 6.304 1.00 48.94 o

HETATM 3870 0 HOH s 452 18.677 35. 297 18.003 1.00 48.94 o

HETATM 3871 0 HOH s 453 42 .609 25. 894 30.166 1.00 48.94 o

HETATM 3872 0 HOH s 454 19.798 24. 787 22.175 1.00 48.94 o

HETATM 3873 0 HOH s 455 20. 590 18. 829 15.090 1.00 50.82 o

HETATM 3874 0 HOH s 456 44. 68 -7. 652 22. 555 1.00 50.82 o

HETATM 3875 0 HOH s 457 14.832 12. 055 44.615 1.00 50.82 o

HETATM 3876 0 HOH s 458 40.862 27. 803 28.567 1.00 50.82 o

HETATM 3877 0 HOH s 459 39.023 13. 259 29.727 1.00 50.82 o

HETATM 3878 0 HOH s 460 43.190 -18. 829 13. 390 1.00 50.82 o

HETATM 3879 0 HOH s 461 13.771 -15. 985 30.534 1.00 50.82 o 66833-CU2610B-PROV Appendix D

SAH_riboswi :h_structure (3).txt

HETAT 3880 0 HOH S 462 39.853 23.323 34.881 1.00 50.82 O

HETATM 3881 0 HOH S 463 27.413 16.373 13.719 1.00 50.82 0

HETATM 3882 0 HOH S 464 3.519 -13.373 27.500 1.00 50.82 O

HETATM 3883 0 HOH S 465 40.882 -16.509 -0.901 1.00 50.82 0

HETATM 3884 0 HOH S 466 12.528 27.368 14.112 1.00 50.82 0

HETATM 3885 0 HOH S 467 37.440 -30.600 6.652 1.00 50.82 0

HETATM 3886 0 HOH s 468 26.827 -7.233 47.685 1.00 50.82 o

HETATM 3887 0 HOH s 469 24.779 -11.297 50.687 1.00 50.82 0

HETATM 3888 0 HOH s 470 8.141 7.663 28.550 1.00 50.82 0

HETATM 3889 0 HOH s 471 13.859 10.439 36.058 1.00 50.82 O

HETATM 3890 0 HOH s 472 2.691 -13.883 24.884 1.00 50.82 O

HETATM 3891 0 HOH s 473 2.207 -14.227 38.399 1.00 50.82 o

HETATM 3892 0 HOH s 474 33.578 23.813 38.080 1.00 50.82 O

HETATM 3893 0 HOH s 475 28.269 -9.360 29.342 1.00 50.82 0

HETATM 3894 0 HOH s 476 42.546 -21.557 13.701 1.00 50.82 O

HETATM 3895 0 HOH s 477 25.068 -11.724 60.506 1.00 50.82 0

HETATM 3896 0 HOH s 478 7.367 31.210 19.026 1.00 50.82 O

HETATM 3897 0 HOH s 479 18.070 -5.945 34.072 1.00 50.82 O

HETATM 3898 0 HOH s 480 27.890 22.588 36.391 1.00 50.82 O

HETATM 3899 0 HOH s 481 19.533 2.623 39.061 1.00 50.82 0

HETATM 3900 0 HOH s 482 25.645 -21.817 32.426 1.00 50.82 0

HETATM 3901 0 HOH s 483 35.349 26.447 6.508 1.00 50.82 0

HETATM 3902 0 HOH s 484 36.950 -28.718 4.335 1.00 50.82 0

HETATM 3903 0 HOH s 485 45.166 1.427 2.165 1.00 50.82 0

HETATM 3904 0 HOH s 486 11.103 7.887 25.031 1.00 50.82 0

HETATM 3905 0 HOH s 487 28.504 -6.815 42.689 1.00 50.82 0

HETATM 3906 0 HOH s 488 38.929 34.074 12.190 1.00 50.82 0

HETATM 3907 0 HOH s 489 29.545 16.693 -9.204 1.00 50.82 0

HETATM 3908 0 HOH s 490 10.634 -3.538 35.014 1.00 50.82 O

HETATM 3909 0 HOH s 491 21.236 -32.165 13.159 1.00 50.82 0

HETATM 3910 0 HOH s 492 27.290 -15.254 -1.096 1.00 50.82 0

HETATM 3911 0 HOH s 493 32.980 9.623 31.617 1.00 50.82 0

HETATM 3912 0 HOH s 494 1.865 -11.270 45.662 1.00 51.59 0

HETATM 3913 0 HOH s 495 11.340 -8.579 46.159 1.00 51.59 0

HETATM 3914 0 HOH s 496 21.513 30.415 19.087 1.00 51.59 0

HETATM 3915 0 HOH s 497 16.427 -21.913 40.844 1.00 51.59 0

HETATM 3916 0 HOH s 498 42.472 30.273 28.305 1.00 51.59 0

HETATM 3917 0 HOH s 499 27.837 -4.893 45.857 1.00 51.59 0

HETATM 3918 0 HOH s 500 38.823 -14.354 -3.084 1.00 51.59 0

HETATM 3919 0 HOH s 501 27.854 17.516 16.598 1.00 51.59 0

HETATM 3920 0 HOH s 502 13.519 28.509 16.228 1.00 51.59 O

HETATM 3921 0 HOH s 503 35.274 -14.377 16.121 1.00 51.59 O

HETATM 3922 0 HOH s 504 34.976 -16.285 35.144 1.00 51.59 0

HETATM 3923 0 HOH s 505 6.035 -16.627 37.767 1.00 51.59 0

HETATM 3924 0 HOH s 506 32.386 28.132 41.920 1.00 51.59 0

HETATM 3925 0 HOH s 507 36.709 -14.832 -1.338 1.00 51.59 0

HETATM 3926 0 HOH s 508 19.724 27.187 5.664 1.00 51.59 O

HETATM 3927 0 HOH s 509 41.892 17.502 28.453 1.00 51.59 0

HETATM 3928 0 HOH s 510 10.678 30.542 14.094 1.00 51.59 0

HETATM 3929 0 HOH s 511 42.786 -21.144 7.511 1.00 51.59 O

HETATM 3930 0 HOH s 512 12.012 13-340 43.591 1.00 51.59 O

HETATM 3931 0 HOH s 513 6.213 -14.408 36.333 1.00 51.59 0

HETATM 3932 0 HOH s 514 40.159 -16.198 -10.262 1.00 51.59 O

HETATM 3933 0 HOH s 515 7.910 -21.168 4.017 1.00 51.59 0

HETATM 3934 0 HOH s 516 6.975 17.840 36.889 1.00 51.59 0

HETATM 3935 0 HOH s 517 20.738 -23.013 13.549 1.00 51.59 0

HETATM 3936 0 HOH s 518 36.431 30.709 43.311 1.00 51.59 0

HETATM 3937 0 HOH s 519 8.480 17.474 0.702 1.00 51.59 0

HETATM 3938 0 HOH s 520 13.381 27.622 11.477 1.00 51.59 0

HETATM 3939 0 HOH s 521 31.479 14.305 -10.693 1.00 51.59 0

HETATM 3940 0 HOH s 522 18.644 -21.153 2.854 1.00 51.59 o

HETATM 3941 0 HOH s 523 6.518 -5.777 52.163 1.00 51.59 0

HETATM 3942 0 HOH s 524 30.200 9.517 31.414 1.00 51.59 0 66888-CU2610B-P OV Appendix D

SAH. boswi tch_ tructure (3) . txt

HETATM 3943 HOH 525 1.436 -15 343 28.249 1.00 51.59 0

HETATM 3944 HOH 526 6.340 13 .204 38.842 1.00 51.59 0

HETATM 3945 HOH 527 35.375 26.415 17.436 1.00 51.59 0

HETATM 3946 HOH 528 28.998 -18.718 45.491 1.00 51.59 0

HETATM 3947 HOH 529 31.007 -9.744 0. .806 1.00 50.41 0

HETATM 3948 HOH 530 25.647 16.650 8.713 1.00 50.41 O

HETATM 3949 HOH 531 23.352 18.450 17.634 1.00 50.41 0

HETATM 3950 HOH^' 532 40.661 -24.620 14.949 1.00 50.41 0

HETATM 3951 HOH 533 23.860 0.801 43.562 1.00 50.41 0

HETATM 3952 HOH 534 9.596 -0.678 19.438 00 50.41 O

HETATM 3953 HOH 535 36.240 -8.668 -10.266 00 50.41 0

HETATM 3954 HOH 536 23.091 -29.727 11.417 00 50.41 0

HETATM 3955 HOH 537 34.445 23.258 40.862 00 50.41 0

HETATM 3956 HOH 538 33.706 19.335 -1.442 00 50.41 0

HETATM 3957 HOH 539 40.594 -20.877 15.564 00 50.41 0

HETATM 3958 HOH 540 49.702 -6.028 25.193 1.00 50.41 0

HETATM 3959 HOH 541 -1.060 10.251 23.839 1.00 50.41 0

HETATM 3960 HOH 542 27.562 -16.947 7.148 1.00 50.41 0

HETATM 3961 HOH 543 14.619 11.623 28.202 1.00 50.41 0

HETATM 3962 HOH 544 19.616 30.157 2.528 1.00 50.41 0

HETATM 3963 HOH 545 25.299 16.996 11.209 1.00 50.41 0

HETATM 3964 HOH 546 29.038 -9.515 7.496 1.00 50.41 o

HETATM 3965 HOH 547 25.299 16.417 35.651 1.00 50.41 0

HETATM 3966 HOH 548 46.924 4.477 13.450 1.00 50.41 0

HETATM 3967 HOH 549 16.199 -1.453 45.592 1.00 50.41 0

HETATM 3968 HOH 550 11.427 -25.636 42.749 1.00 50.41 0

HETATM 3969 HOH 551 12.308 31.017 20.219 1.00 50.41 0

HETATM 3970 HOH 552 27.190 -26.841 2.067 1.00 50.41 0

HETATM 3971 HOH 553 10.252 -25.170 5.024 1.00 50.41 0

HETATM 3972 0 HOH 554 13.440 -33.460 16.704 1.00 50.41 0

HETATM 3973 0 HOH 555 35.248 30.589 16.709 1.00 50.41 0

HETATM 3974 0 HOH 556 15.637 15.901 -4.084 1.00 50.41 0

HETATM 3975 0 HOH 557 3,9.328 -6.562 3.670 1.00 50.41 0

HETATM 3976 0 HOH 558 21.056 28.339 0.013 00 50.41 0

HETATM 3977 0 HOH 559 23.043 27. S73 2.765 00 50.41 0

HETATM 3978 0 HOH 560 43.019 21.414 27.746 00 50.41 0

HETATM 3979 0 HOH 561 13.104 -15. 556 -5.183 00 50.41 0

HETATM 3980 0 HOH 562 15.601 -9.455 63.162 00 50.41 0

HETATM 3981 0 HOH 563 38.635 36.770 13.200 00 50.41 0

HETATM 3982 HOH 564 17.742 22.889 10.670 1.00 50.41 0

HETATM 3983 HOH 565 9.943 .027 -2.207 1.00 50.41 0

HETATM 3984 HOH 566 32.956 .099 39.609 1.00 50.41 0

HETATM 3985 HOH 567 26.675 .964 -2.887 1.00 50.41 0

TE

END

Claims

That which is claimed:

I . A method for identifying a compound that associates with a S-adenosyl-(L)- homocysteine (SAH) riboswitch comprising: modeling at least one portion of the SAH riboswitch depicted in at least one figure disclosed herein. 2. A composition comprising a compound that associates with at least a portion of the SAH riboswitch active region or complex contact points.

3. The composition of claim 2, wherein the composition further comprises a pharmaceutically acceptable excipient.

4. A composition comprising at least 80% of a conserved nucleotide sequence of a SA riboswitch complex contact region of a figure disclosed herein.

5. An isolated mutated SAH riboswitch having a truncated P2 helix and U13C.

6. A method of activating, deactivating or blocking a SAH riboswitch comprising providing to a cell expressing a SAH riboswitch a compound having an adenine moiety.

7. The method of claim 6 wherein the compound is adenosine, adenine, ATP, ADP, AMP, or NAD+.

8. The method of claim 6 where the compound binds to the SAH riboswitch with grea affinity than adenine.

9. An isolated co-crystal of a SAH riboswitch with a ligand, wherein the co-crystal is capable of resolution to 2.8 A or less by X-ray diffraction. 10. The co-crystal of claim 9 wherein the ligand comprises an adenine moiety.

I I . The co-crystal of claim 9 or 10 having substantially the coordinates of the co-crysta described in the Protein Data Bank accession number 3NPN, 3NPQ, or as provided herein.

12. The co-crystal of any of claims 9 - 1 1 having substantially the cell dimensions and bond angles of the SAH bound SAH riboswitch as set forth in Table 1. 13. A computer program for depicting, modeling or analyzing the structure of a SAH specific riboswitch, a ligand or putative ligand for a SAH -specific riboswitch, or a SAH riboswitch bound to a ligand wherein the computer program comprises data substantially corresponding to the atomic coordinates for at least the ligand binding pocket of riboswitc aptamer domain of the co-crystals described in the Protein Data Bank accession number number 3NPN, 3NPQ, or as provided herein. 14. A computer usable medium having a computer readable program code comprising 1 computer program of claim 13.

15. A computer comprising the computer usable medium of claim 14.

16. A method of identifying a compound that interacts with a SAH-specific riboswitch comprising modeling the atomic structure of the ligand binding pocket of the riboswitch aptamer domain using the computer program of claim 13, modeling the atomic structure oi test compound, identifying test compounds that are likely to bind to the ligand binding poc of the riboswitch aptamer domain, and optionally measuring binding of the test compound; the riboswitch in a binding.

17. A method for identifying a compound that associates with a S AH riboswitch comprising the steps of:

modeling at least one portion of the SAH riboswitch atomic structure depicted here with a test compound; and

determining an association between the test compound and the SAM-II riboswitch atomic structure. 18. The method of Claim 17, further comprising determining that the test compound reduces bacterial gene expression.

19. The method of Claim 17, further comprising determining that the test compound induces bacterial gene expression.

20. The method of Claim 17, wherein the association determination step comprises determining at least one of a minimum interaction energy, a binding constant, a dissociatio constant, or a combination thereof, for the test compound with the modeling of at least one portion of the SAH riboswitch atomic structure.

21. The method of Claim 17, wherein the association determination step comprises determining the interaction of the test compound with one or more nucleotides of the S AH riboswitch comprising selected from tables 1 and 5 or a combination thereof.

22. The method of Claim 17, wherein the association determination step further comprises determining an interaction of the test compound with a S-adenosyl-methionine moiety comprising a ribose sugar, a methionine side chain, a sulfur atom, an adenine moiet or combination thereof.

23. A SAH riboswitch, wherein one or more of nucleotides identified in either tables 1 ' 5 are modified. 24. The method of Claim 23, wherein interaction with a SAH riboswitch having the on< or more modified nucleotide causes an increase or decrease in gene expression in a cell.

25. The method of Claim 23, wherein interaction with a SAM-II riboswitch having the one or more modified nucleotide causes a decreases in sulfur production in a cell.