@text "NATOUR1: A SAMPLING OF DNA DODECAMER STRUCTURES" A Kinemage Tour H. M. Berman, W. K. Olson, J. S. Richardson, and J. D. Westbrook Contents of file BERMAN.KIN: Kin.1: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 290Á (NDB file: BDL001) Kin.2: 5'-D(*CP*GP*CP*AP*TP*AP*TP*AP*TP*GP*CP*G)-3' (BDL007) Kin.3: 5'-D(*CP*GP*CP*AP*AP*GP*CP*TP*GP*GP*CP*G)-3' (BDL022) Kin.4: 5'-D(*CP*GP*CP*GP*(M)AP*AP*TP*TP*CP*GP*CP*G)-3' (BDLB13) Kin.5: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(BR)CP*GP*CP*G)-3', NETROPSIN (GDLB05) Kin.6: 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', DISTAMYCIN (GDL003) Kin.7: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BERENIL (GDL009) Kin.8: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3',4'-6-DIAMIDINE-2-PHENYL INDOLE (DAPI) (GDL008) The Kinemage format, display program, and supporting tools are described in D. C. Richardson and J. S. Richardson. "The Kinemage: A Tool for Scientific Communication." Protein Science, 1, 3-9 (1992). This Kinemage file was created by NDBQUERY, an application program component of the Nucleic Acid Database (NDB) Project. The B-DNA structures presented here have twelve base pairs and crystallographic properties similar to those of the first B-DNA crystal structure determined more than ten years ago. For the purpose of this Kinemage a selection of structures has been made to illustrate the diversity of this structural family. The goal of the NDB Project is to disseminate information about the 3-dimensional structures of nucleic acids. A description of this project, funded by NSF grant BIR 9012772, can be found in the following article: H. M. Berman, W. K. Olson, D. L. Beveridge, J. D. Westbrook, A. Gelbin, T. Demeny, S. H. Shieh, A. R. Srinivasan, and B. Schneider. "The Nucleic Acid Database: A Comprehensive Relational Database of Three-Dimensional Structures of Nucleic Acids." Biophysical Journal, in press (1992). Kinemage files are electronically available for all nucleic acids whose coordinates are in the NDB. For information on how to retrieve these and other files, send a mail message To: ndblib@helix.rutgers.edu Subject: subscribe In the descriptions below, we describe the features available in the NDB Kinemages as well as give a brief summary of the structures displayed. Because of limitations in space, only Kinemage 1 has the full features that can be retrieved from the NDB. The remaining Kinemages are abbreviated versions. --------------------------------------------------------------------- Kinemage 1: Compound: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 290 K Coordinates from Rutgers NDB file: BDL001 Coordinates from Brookhaven PDB file: 1BNA Structure Citation: H. R. Drew, R. M. Wing, T. Takano, C. Broka, S. Tanaka, K. Itakura, and R. E. Dickerson. "Structure of a B-DNA Dodecamer. Conformation and Dynamics." Proc. Natl. Acad. Sci. U.S.A., 78, 2179, 1981. Structure Type: B Number of strands: 2 Number of residues: 24 Number of solvent atoms: 80 Sequence: CGCGAATTCGCG This full Kinemage presents the first single crystal structure of a B-DNA double helix. The dominant view uses a ñpseudobackboneî representation of the sugar- phosphate chain with virtual bond vectors connecting successive P and C4Í atoms. This choice of atoms is made to emphasize the polyelectrolyte character of DNA arising from the negatively charged phosphate groups as well as the central role of the sugar ring in determining overall chain conformation. For a simpler P-P virtual bond representation of the duplex, switch off the pseudobackbone button and select the backbone and P-P buttons. Both virtual bond representations provide a good sense of groove geometry, clearly showing the narrowing of the minor groove in the AT-rich center of the sequence. For a full atomic representation, click off the P-P button and select the main chain (mc) and sugar buttons. Note that each strand is a separate entity so that it is possible to view one strand with a pseudobackbone or P-P virtual bond backbone and the other with full atomic representation. The bases are color coded according to chemical sequence as follows: guanine-green, cytosine-yellow, adenine-pink, thymine-blue. In addition, each base type can be viewed individually, and the hydrogen bonds, which are colored gold, can be clicked on or off. Note the overall bend in the DNA apparent from the non-parallel alignment of terminal CG-base pairs. The oxygen and nitrogen atoms in the bases and the phosphorus atoms in the backbone can be identified by clicking the N, O, and P labels, respectively. Note the interesting red and blue pattern of atomic recognition that can be generated by turning off the G, C, A, and T buttons and selecting the N, O label option for the bases of both strands. Finally the solvent can be viewed by clicking the solvent button. The dense "spine of hydration" in the minor groove of the duplex can be appreciated by turning off the base atoms and selecting the solvent. There are four different views of the dodecamer duplex included in this Kinemage. The first is aligned with the overall helix axis in the vertical direction of the screen. The second view, which can be found by selecting View 2 under the Graphics option of the menu, is tilted out of the plane by 30Á to give a better sense of groove depth (especially good if the chain viewed with an all-atom representation). The third view is a side view of the chain generated by rotating View 1 by 90Á. The last view is a "cathedral window" representation down the helix axis of the DNA. The slight bend of the helix axis is evident from this view which lacks the perfect cylindrical symmetry of the canonical fiber model. Other views of the duplex can be generated by using the mouse button. --------------------------------------------------------------------- Kinemage 2: Compound: 5'-D(*CP*GP*CP*AP*TP*AP*TP*AP*TP*GP*CP*G)-3' Coordinates from Rutgers NDB file: BDL007 Coordinates from Brookhaven PDB file: 1DN9 Structure Citation: C. Yoon, G. G. Prive, D. S. Goodsell, and R. E. Dickerson. "Structure of an Alternating-B-DNA Helix and Its Relationship to A-Tract DNA." Proc. Natl. Acad. Sci. U.S.A., 85, 6332, 1988. Structure Type: B Number of strands: 2 Number of residues: 24 Number of solvent atoms: 43 Sequence: CGCATATATGCG This Kinemage, found by selecting Next under the Kinemage option on the menu, shows a structure of DNA with an alternating AT tract in the central region. The duplex is similar but not identical to that shown in Kinemage 1. Like the previous structure, the DNA exhibits an overall bend. The AT-rich region in Kinemage 2 also shows the same narrow minor groove evident in Kinemage 1, but the propeller twist of the A-T base pairs differs from that seen in the preceding structure. The mean propeller twist, calculated by the HELIB algorithms of Dickerson et al., is somewhat lower in the alternating AT sequence shown in Kinemage 2 compared to the AATT sequence in Kinemage 1. --------------------------------------------------------------------- Kinemage 3: Compound: 5'-D(*CP*GP*CP*AP*AP*GP*CP*TP*GP*GP*CP*G)-3' Coordinates from Rutgers NDB file: BDL022 Coordinates from Brookhaven PDB file: 1DNM Structure Citation: G. D. Webster, M. R. Sanderson, J. V. Skelly, S. Neidle, P. F. Swann, B. F. Li, and I. J. Tickle. "Crystal Structure and Sequence-Dependent Conformation of the A.G MispairedOligonucleotide d(CGCAAGCTGGCG)," Proc. Natl. Acad. Sci. U.S.A., 87, 6693, 1990. Structure Type: B Number of strands: 2 Number of residues: 24 Number of solvent atoms: 47 Sequence: CGCAAGCTGGCG This dodecamer shows an example of base mispairing. There are two A-G mispairs between A4 and G21, and G9 and A16. In each case the A is in a syn conformation (oriented so that the six-membered ring of the purine lies above the adjacent sugar ), while the G is an anti conformation (oriented so that the six- membered ring is pointed away from the sugar). The hydrogen bonds involve N(7) of adenine and N(1) of guanine and N(6) of adenine and O(6) of guanine. In addition, the N(6) of A4 participating in the mispair also forms a cross strand hydrogen bond with the O(4) atom of T20 in the next base pair. Similarly, O(6) of G9 hydrogen bonds to N(4) of C15 in an adjacent base pair. To see this cross strand interaction, zoom in (by increasing the ZOOM option in the positive direction) on the A4-G21 mispair which is easily identified by the pink-green color code at the top of the DNA. Next turn on the marker button. Now click on N(6) of A4 and on O(4) of T20 to identify this hydrogen bonding partner. Note that the distance is shown on the screen. To draw the bond, go to ïotherÍ on the menu and choose ïkludgesÍ. Here you will find the option ïdrawlineÍ. Click on the two atoms and the new bond will appear. It is interesting that the minor groove of this structure, with AGCT as its central sequence, is not as narrow as those in the dodecamers with AT-rich central cores. This DNA is also straighter than the two preceding structures in terms of the alignment of terminal base pairs. --------------------------------------------------------------------- Kinemage 4: Compound: 5'-D(*CP*GP*CP*GP*(M)AP*AP*TP*TP*CP*GP*CP*G)-3' Coordinates from Rutgers NDB file: BDLB13 Coordinates from Brookhaven PDB file: 4DNB Structure Citation: C. A. Frederick, G. J. Quigley, G. A. van Der Marel, J. H. van Boom, A. H.-J. Wang, and A. Rich. "Methylation of the Eco R1 Recognition Site Does not Alter DNA Conformation.The Crystal Structure of d(CGCGAm6ATTCGCG) at 2.0 Angstroms Resolution." J. Biol. Chem., 263, 17872, 1988. Structure Type: B Number of strands: 2 Number of residues: 24 Number of modifier atoms: 2 Number of solvent atoms: 87 Sequence: CGCGAATTCGCG In this structure the N(6) atoms of A5 and A17 are methylated. The modifiers are colored purple and tied to an on-off button. By clicking on markers, the atom names can be identified. In spite of the chemical modification of an atom involved in base pairing, the structure is virtually identical with the original B- DNA crystal structure (Kinemage 1). Note the overall bend of the structure and the narrow minor groove in the modified AT-rich central core. --------------------------------------------------------------------- Kinemage 5: Compound: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(BR)CP*GP*CP*G)-3', NETROPSIN Coordinates from Rutgers NDB file: GDLB05 Coordinates from Brookhaven PDB file: 6BNA Structure Citation: M. L. Kopka, C. Yoon, D. Goodsell, P. Pjura, and R. E. Dickerson. "Binding of an Antitumor Drug to DNA. Netropsin and C-G-C-G-A-A-T-T-BrC-G-C-G." J. Mol. Biol., 183, 553, 1985. Structure Type: B Number of strands: 2 Number of residues: 24 Number of modifier atoms: 2 Drug name: NETROPSIN Number of drug atoms: 31 Number of solvent atoms: 75 Sequence: CGCGAATTCGCG This Kinemage shows the binding of a the antitumor antibiotic netropsin to the minor groove of the original B-DNA dodecamer sequence (Kinemage 1). To see the drug on and off the DNA click on the "Drugs" box. Note that the presence of the drug straightens the DNA compared to the unbound sequence. The drug fits tightly in the central narrow minor groove of the duplex. This close fit is easily seen in View 2. Both hydrophobic and hydrogen bonding interactions are involved in the drug binding. The N(3) of adenines 6 and 18 and the O(2) of thymines 7, 8, 19, and 20 form close nonbonded contacts with the amide groups of the netropsin. To see this, zoom in on the pink/green region and identify the N(3) atoms of the adenines and the O(2) atoms of the thymines. Also identify the N(6) and N(8) amide atoms of netropsin. If you click on the drug and DNA atoms alternately, you can see the distances involved. The effect of the drug is to widen the minor groove slightly. It is thought that the AT specificity of netropsin is due to the lack of substituents, such as found in guanine, at the 2-position of adenine. --------------------------------------------------------------------- Kinemage 6: Compound: 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', DISTAMYCIN Coordinates from Rutgers NDB file: GDL003 Coordinates from Brookhaven PDB file: 2DND Structure Citation: M. Coll, C. A. Frederick, A. H.-J. Wang, and A. Rich.. "A Bifurcated Hydrogen-Bonded Conformation in the d(A.T) Base Pairs of the DNA Dodecamer d(CGCAAATTTGCG) and Its Complex with Distamycin." Proc. Natl. Acad. Sci. U.S.A., 84, 8385, 1987. Structure Type: B Number of strands: 2 Number of residues: 24 Drug name: DISTAMYCIN Number of drug atoms: 35 Number of solvent atoms: 75 Sequence: CGCAAATTTGCG In this structure distamycin, an antitumor drug belonging to the netropsin family, binds to the minor groove of a DNA containing an A3-T3 stretch of bases. The drug covers five of the six base pairs in the central region. Click on "Drugs" to see how distamycin interacts with the DNA. The N(3) atoms of A4, A5, A6, A18, and A17 and the O(2) atoms of T8, T19, T20, and T21 form close interactions with the N1, N5, N7, and N9 amide groups of the distamycin. Note again how the drug straightens the DNA and opens the central AT-rich minor groove. The A-T base pairs in this structure have very high propeller twists. There is at least one cross strand hydrogen bond between N(6) of A5 and O(4) of T19. To see this zoom in on the A-T (pink and blue) base pair region. Mark the two atoms involved in the extra hydrogen bond. To draw the bond, follow the instructions given for Kinemage 3. --------------------------------------------------------------------- Kinemage 7: Compound: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)- 3',BERENIL Coordinates from Rutgers NDB file: GDL009 Coordinates from Brookhaven PDB file: 2DBE Structure Citation: D. G. Brown, M. R. Sanderson, J. V. Skelly, T. C. Jenkins, T. Brown, E. Garman, D. I. Stuart, and S. Neidle. "Crystal Structure of a Berenil-Dodecanucleotide Complex: The Role of Water in Sequence-Specific Ligand Binding." EMBO J., 9, 1329, 1990. Structure Type: B Number of strands: 2 Number of residues: 24 Drug name: BERENIL Number of drug atoms: 21 Number of solvent atoms: 48 Sequence: CGCGAATTCGCG The small drug, berenil, binds to the minor groove of DNA, covering the 5-'AAT- 3' section of the DNA. One amidinium group hydrogen bonds directly to the N(3) of A18. The other amidinium binds through a water molecule (not shown) to the N(3) of A5. As in the netropsin complex, the minor groove is slightly wider than in the uncomplexed DNA. In contrast to the preceding drug-DNA structures, the DNA remains bent in this complex. --------------------------------------------------------------------- Kinemage 8: Compound: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3',4'-6- DIAMIDINE-2-PHENYL INDOLE (DAPI) Coordinates from Rutgers NDB file: GDL008 Coordinates from Brookhaven PDB file: 1D30 Structure Citation: D. S. Goodsell, T. Larsen, D. Cascio, K. Grzeskowiak, and R. E. Dickerson. "The Structure of DAPI Bound to DNA." J. Biomol. Struct. Dyn., 7, 477, 1989. Structure Type: B Number of strands: 2 Number of residues: 24 Drug name: 4'-6-DIAMIDINE-2-PHENYL INDOLE (=DAPI) Number of drug atoms: 21 Number of solvent atoms: 25 Sequence: CGCGAATTCGCG This shows an example of another DNA groove binding molecule-DAPI which binds the 5'-ATT-3' region of the original dodecamer sequence. The central indole group of the drug forms bifurcated hydrogen bonds to the O(2) atoms of thymines 7 and 19. As in the other groove binding complexes, the central region of the DNA is slightly widened presumably to accommodate the drug. The DNA is also straightened compared to the native dodecamer. @kinemage 1 @caption Compound: 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3',290 K Coordinates from Rutgers NDB file: BDL001 Coordinates from Brookhaven PDB file: 1BNA @zoom 1.20 @onewidth @center 14.708,20.976,8.838 @matrix -0.553,0.072,-0.830,-0.820,0.131,0.558,0.149,0.989,-0.013 @2matrix -0.553,0.478,-0.683,-0.820,-0.165,0.548,0.149,0.863,0.483 @3matrix -0.978,0.072,-0.196,-0.185,0.131,0.974,0.096,0.989,-0.115 @4matrix .995022 -.010253 .099122 -.008668 .982018 .18859 -.099273 -.18851 .97704 @group {Strand a} @subgroup dominant {pseudoback} @vectorlist {P-C4*} color = white {O5* C A 1}P 18.935 34.195 25.617 {C4* C A 1}19.961 32.668 24.1 {P G A 2}22.409 31.286 21.483 {C4* G A 2}23.494 27.709 22.279 {P C A 3}25.064 25.621 19.252 {C4* C A 3}23.523 22.233 20.245 {P G A 4}24.249 19.412 17.617 {C4* G A 4}21.393 16.96 18.505 {P A A 5}20.356 13.969 16.245 {C4* A A 5}16.672 14.088 16.957 {P A A 6}13.866 12.006 15.063 {C4* A A 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16} P 14.082 17.278 1.28 {O6 G B 16} 14.082 17.478 1.28 {O6 G B 16} P 14.082 17.378 1.18 {O6 G B 16} 14.082 17.378 1.38 {O2 T B 19} P 12.211 23.101 9.802 {O2 T B 19} 12.411 23.101 9.802 {O2 T B 19} P 12.311 23.001 9.802 {O2 T B 19} 12.311 23.201 9.802 {O2 T B 19} P 12.311 23.101 9.702 {O2 T B 19} 12.311 23.101 9.902 {O4 T B 19} P 16.655 22.57 10.029 {O4 T B 19} 16.855 22.57 10.029 {O4 T B 19} P 16.755 22.47 10.029 {O4 T B 19} 16.755 22.67 10.029 {O4 T B 19} P 16.755 22.57 9.929 {O4 T B 19} 16.755 22.57 10.129 {O2 T B 20} P 11.483 21.866 13.691 {O2 T B 20} 11.683 21.866 13.691 {O2 T B 20} P 11.583 21.766 13.691 {O2 T B 20} 11.583 21.966 13.691 {O2 T B 20} P 11.583 21.866 13.591 {O2 T B 20} 11.583 21.866 13.791 {O4 T B 20} P 15.525 23.764 13.252 {O4 T B 20} 15.725 23.764 13.252 {O4 T B 20} P 15.625 23.664 13.252 {O4 T B 20} 15.625 23.864 13.252 {O4 T B 20} P 15.625 23.764 13.152 {O4 T B 20} 15.625 23.764 13.352 {O2 C B 21} P 12.46 20.731 17.579 {O2 C B 21} 12.66 20.731 17.579 {O2 C B 21} P 12.56 20.631 17.579 {O2 C B 21} 12.56 20.831 17.579 {O2 C B 21} P 12.56 20.731 17.479 {O2 C B 21} 12.56 20.731 17.679 {O6 G B 22} P 14.647 25.057 19.585 {O6 G B 22} 14.847 25.057 19.585 {O6 G B 22} P 14.747 24.957 19.585 {O6 G B 22} 14.747 25.157 19.585 {O6 G B 22} P 14.747 25.057 19.485 {O6 G B 22} 14.747 25.057 19.685 {O2 C B 23} P 16.157 20.984 24.504 {O2 C B 23} 16.357 20.984 24.504 {O2 C B 23} P 16.257 20.884 24.504 {O2 C B 23} 16.257 21.084 24.504 {O2 C B 23} P 16.257 20.984 24.404 {O2 C B 23} 16.257 20.984 24.604 {O6 G B 24} P 14.619 25.373 27.067 {O6 G B 24} 14.819 25.373 27.067 {O6 G B 24} P 14.719 25.273 27.067 {O6 G B 24} 14.719 25.473 27.067 {O6 G B 24} P 14.719 25.373 26.967 {O6 G B 24} 14.719 25.373 27.167 @group dominant {H-bonds} @vectorlist {h-bonds1} color=gray {O2 C A 1}P U 19.322 27.351 25.436 {N2 G B 24}U 19.246 26.049 25.874 {N3 C A 1}P U 17.089 27.134 25.684 {N1 G B 24}U 16.98 25.884 26.297 {N4 C A 1}P U 14.799 26.923 25.871 {O6 G B 24}U 14.748 25.927 26.64 {N2 G A 2}P U 17.949 22.09 23.876 {O2 C B 23}U 16.816 21.35 24.296 {N1 G A 2}P U 16.67 23.932 23.339 {N3 C B 23}U 15.594 23.224 23.955 {O6 G A 2}P U 15.231 25.631 22.906 {N4 C B 23}U 14.279 25.098 23.63 {O2 C A 3}P U 18.022 21.361 20.548 {N2 G B 22}U 16.729 21.065 20.872 {N3 C A 3}P U 17.274 23.332 19.702 {N1 G B 22}U 15.929 23.098 20.108 {N4 C A 3}P U 16.577 25.384 18.878 {O6 G B 22}U 15.391 25.172 19.336 {N2 G A 4}P U 14.25 19.752 18.155 {O2 C B 21}U 13.141 20.395 17.777 {N1 G A 4}P U 15.342 21.581 17.27 {N3 C B 21}U 14.23 22.272 17.117 {O6 G A 4}P U 16.21 23.478 16.378 {N4 C B 21}U 15.244 24.207 16.394 {N6 A A 5}P U 16.704 21.833 13.264 {O4 T B 20}U 15.966 23.153 13.256 {N1 A A 5}P U 14.616 21.163 13.957 {N3 T B 20}U 13.97 22.244 13.658 {N6 A A 6}P U 16.29 20.101 10.341 {O4 T B 19}U 16.626 21.887 10.115 {N1 A A 6}P U 14.135 20.838 10.621 {N3 T B 19}U 14.415 22.178 10.144 {O4 T A 7}P U 15.186 17.819 7.538 {N6 A B 18}U 16.127 19.397 7.324 {N3 T A 7}P U 13.437 19.23 7.648 {N1 A B 18}U 14.071 20.405 7.24 {O4 T A 8}P U 13.489 17.614 4.439 {N6 A B 17}U 14.817 18.24 4.306 {N3 T A 8}P U 12.696 19.694 4.205 {N1 A B 17}U 13.88 20.266 3.8 {N4 C A 9}P U 12.136 17.896 1.138 {O6 G B 16}U 13.407 17.557 1.231 {N3 C A 9}P U 12.755 20.061 0.76 {N1 G B 16}U 14.063 19.585 0.531 {O2 C A 9}P U 13.296 22.211 0.409 {N2 G B 16}U 14.529 21.729 -0.121 {N2 G A 10}P U 15.18 19.565 -3.164 {O2 C B 15}U 15.816 18.45 -3.03 {N1 G A 10}P U 13.101 18.717 -2.605 {N3 C B 15}U 13.837 17.565 -2.379 {O6 G A 10}P U 11.173 17.674 -2.017 {N4 C B 15}U 11.845 16.595 -1.715 {O2 C A 11}P U 16.001 20.482 -6.317 {N2 G B 14}U 16.167 18.988 -6.322 {N3 C A 11}P U 13.779 20.163 -6.466 {N1 G B 14}U 13.896 18.758 -6.134 {N4 C A 11}P U 11.489 19.953 -6.559 {O6 G B 14}U 11.644 18.732 -5.943 {N2 G A 12}P U 14.68 16.339 -9.298 {O2 C B 13}U 13.304 15.444 -9.04 {N1 G A 12}P U 13.182 18.069 -9.527 {N3 C B 13}U 11.814 17.111 -9.291 {O6 G A 12}P U 11.508 19.584 -9.792 {N4 C B 13}U 10.281 18.778 -9.654 @group dominant off {Solvent} @vectorlist {solvent1} color = hotpink {O1 HOH * 25} P 19.636 30.706 18.656 {O1 HOH * 25} 19.836 30.706 18.656 {O1 HOH * 25} P 19.736 30.606 18.656 {O1 HOH * 25} 19.736 30.806 18.656 {O1 HOH * 25} P 19.736 30.706 18.556 {O1 HOH * 25} 19.736 30.706 18.756 {O2 HOH * 26} P 14.254 27.683 16.369 {O2 HOH * 26} 14.454 27.683 16.369 {O2 HOH * 26} P 14.354 27.583 16.369 {O2 HOH * 26} 14.354 27.783 16.369 {O2 HOH * 26} P 14.354 27.683 16.269 {O2 HOH * 26} 14.354 27.683 16.469 {O3 HOH * 27} P 9.764 22.509 9.123 {O3 HOH * 27} 9.964 22.509 9.123 {O3 HOH * 27} P 9.864 22.409 9.123 {O3 HOH * 27} 9.864 22.609 9.123 {O3 HOH * 27} P 9.864 22.509 9.023 {O3 HOH * 27} 9.864 22.509 9.223 {O4 HOH * 28} P 19.426 19.144 7.481 {O4 HOH * 28} 19.626 19.144 7.481 {O4 HOH * 28} P 19.526 19.044 7.481 {O4 HOH * 28} 19.526 19.244 7.481 {O4 HOH * 28} P 19.526 19.144 7.381 {O4 HOH * 28} 19.526 19.144 7.581 {O5 HOH * 29} P 25.654 12.744 -1.835 {O5 HOH * 29} 25.854 12.744 -1.835 {O5 HOH * 29} P 25.754 12.644 -1.835 {O5 HOH * 29} 25.754 12.844 -1.835 {O5 HOH * 29} P 25.754 12.744 -1.935 {O5 HOH * 29} 25.754 12.744 -1.735 {O6 HOH * 30} P 7.378 20.604 -9. {O6 HOH * 30} 7.578 20.604 -9. {O6 HOH * 30} P 7.478 20.504 -9. {O6 HOH * 30} 7.478 20.704 -9. {O6 HOH * 30} P 7.478 20.604 -9.1 {O6 HOH * 30} 7.478 20.604 -8.9 {O7 HOH * 31} P 10.779 26.039 -8.906 {O7 HOH * 31} 10.979 26.039 -8.906 {O7 HOH * 31} P 10.879 25.939 -8.906 {O7 HOH * 31} 10.879 26.139 -8.906 {O7 HOH * 31} P 10.879 26.039 -9.006 {O7 HOH * 31} 10.879 26.039 -8.806 {O8 HOH * 32} P 18.22 24.816 14.948 {O8 HOH * 32} 18.42 24.816 14.948 {O8 HOH * 32} P 18.32 24.716 14.948 {O8 HOH * 32} 18.32 24.916 14.948 {O8 HOH * 32} P 18.32 24.816 14.848 {O8 HOH * 32} 18.32 24.816 15.048 {O9 HOH * 33} P 8.912 24.586 7.009 {O9 HOH * 33} 9.112 24.586 7.009 {O9 HOH * 33} P 9.012 24.486 7.009 {O9 HOH * 33} 9.012 24.686 7.009 {O9 HOH * 33} P 9.012 24.586 6.909 {O9 HOH * 33} 9.012 24.586 7.109 {O10 HOH * 34} P 10.052 19.917 13.381 {O10 HOH * 34} 10.252 19.917 13.381 {O10 HOH * 34} P 10.152 19.817 13.381 {O10 HOH * 34} 10.152 20.017 13.381 {O10 HOH * 34} P 10.152 19.917 13.281 {O10 HOH * 34} 10.152 19.917 13.481 {O11 HOH * 35} P 7.664 21.397 11.075 {O11 HOH * 35} 7.864 21.397 11.075 {O11 HOH * 35} P 7.764 21.297 11.075 {O11 HOH * 35} 7.764 21.497 11.075 {O11 HOH * 35} P 7.764 21.397 10.975 {O11 HOH * 35} 7.764 21.397 11.175 {O12 HOH * 36} P 9.721 13.442 8.572 {O12 HOH * 36} 9.921 13.442 8.572 {O12 HOH * 36} P 9.821 13.342 8.572 {O12 HOH * 36} 9.821 13.542 8.572 {O12 HOH * 36} P 9.821 13.442 8.472 {O12 HOH * 36} 9.821 13.442 8.672 {O13 HOH * 37} P 13.139 14.428 2.049 {O13 HOH * 37} 13.339 14.428 2.049 {O13 HOH * 37} P 13.239 14.328 2.049 {O13 HOH * 37} 13.239 14.528 2.049 {O13 HOH * 37} P 13.239 14.428 1.949 {O13 HOH * 37} 13.239 14.428 2.149 {O14 HOH * 38} P 8.815 15.602 -3.388 {O14 HOH * 38} 9.015 15.602 -3.388 {O14 HOH * 38} P 8.915 15.502 -3.388 {O14 HOH * 38} 8.915 15.702 -3.388 {O14 HOH * 38} P 8.915 15.602 -3.488 {O14 HOH * 38} 8.915 15.602 -3.288 {O15 HOH * 39} P 17.405 26.34 -10.581 {O15 HOH * 39} 17.605 26.34 -10.581 {O15 HOH * 39} P 17.505 26.24 -10.581 {O15 HOH * 39} 17.505 26.44 -10.581 {O15 HOH * 39} P 17.505 26.34 -10.681 {O15 HOH * 39} 17.505 26.34 -10.481 {O16 HOH * 40} P 28.396 23.515 18.349 {O16 HOH * 40} 28.596 23.515 18.349 {O16 HOH * 40} P 28.496 23.415 18.349 {O16 HOH * 40} 28.496 23.615 18.349 {O16 HOH * 40} P 28.496 23.515 18.249 {O16 HOH * 40} 28.496 23.515 18.449 {O17 HOH * 41} P 11.246 24.175 4.92 {O17 HOH * 41} 11.446 24.175 4.92 {O17 HOH * 41} P 11.346 24.075 4.92 {O17 HOH * 41} 11.346 24.275 4.92 {O17 HOH * 41} P 11.346 24.175 4.82 {O17 HOH * 41} 11.346 24.175 5.02 {O18 HOH * 42} P 12.501 23. 29.167 {O18 HOH * 42} 12.701 23. 29.167 {O18 HOH * 42} P 12.601 22.9 29.167 {O18 HOH * 42} 12.601 23.1 29.167 {O18 HOH * 42} P 12.601 23. 29.067 {O18 HOH * 42} 12.601 23. 29.267 {O19 HOH * 43} P 10.34 25.542 24.443 {O19 HOH * 43} 10.54 25.542 24.443 {O19 HOH * 43} P 10.44 25.442 24.443 {O19 HOH * 43} 10.44 25.642 24.443 {O19 HOH * 43} P 10.44 25.542 24.343 {O19 HOH * 43} 10.44 25.542 24.543 {O20 HOH * 44} P 16.879 28.689 16.284 {O20 HOH * 44} 17.079 28.689 16.284 {O20 HOH * 44} P 16.979 28.589 16.284 {O20 HOH * 44} 16.979 28.789 16.284 {O20 HOH * 44} P 16.979 28.689 16.184 {O20 HOH * 44} 16.979 28.689 16.384 {O21 HOH * 45} P 4.694 22.966 13.368 {O21 HOH * 45} 4.894 22.966 13.368 {O21 HOH * 45} P 4.794 22.866 13.368 {O21 HOH * 45} 4.794 23.066 13.368 {O21 HOH * 45} P 4.794 22.966 13.268 {O21 HOH * 45} 4.794 22.966 13.468 {O22 HOH * 46} P 4.108 25.591 10.828 {O22 HOH * 46} 4.308 25.591 10.828 {O22 HOH * 46} P 4.208 25.491 10.828 {O22 HOH * 46} 4.208 25.691 10.828 {O22 HOH * 46} P 4.208 25.591 10.728 {O22 HOH * 46} 4.208 25.591 10.928 {O23 HOH * 47} P 6.262 24.374 9.188 {O23 HOH * 47} 6.462 24.374 9.188 {O23 HOH * 47} P 6.362 24.274 9.188 {O23 HOH * 47} 6.362 24.474 9.188 {O23 HOH * 47} P 6.362 24.374 9.088 {O23 HOH * 47} 6.362 24.374 9.288 {O24 HOH * 48} P 7.588 28.411 7.883 {O24 HOH * 48} 7.788 28.411 7.883 {O24 HOH * 48} P 7.688 28.311 7.883 {O24 HOH * 48} 7.688 28.511 7.883 {O24 HOH * 48} P 7.688 28.411 7.783 {O24 HOH * 48} 7.688 28.411 7.983 {O25 HOH * 49} P 18.279 17.074 4.809 {O25 HOH * 49} 18.479 17.074 4.809 {O25 HOH * 49} P 18.379 16.974 4.809 {O25 HOH * 49} 18.379 17.174 4.809 {O25 HOH * 49} P 18.379 17.074 4.709 {O25 HOH * 49} 18.379 17.074 4.909 {O26 HOH * 50} P 8.998 16.119 1.277 {O26 HOH * 50} 9.198 16.119 1.277 {O26 HOH * 50} P 9.098 16.019 1.277 {O26 HOH * 50} 9.098 16.219 1.277 {O26 HOH * 50} P 9.098 16.119 1.177 {O26 HOH * 50} 9.098 16.119 1.377 {O27 HOH * 51} P 26.364 23.826 1.396 {O27 HOH * 51} 26.564 23.826 1.396 {O27 HOH * 51} P 26.464 23.726 1.396 {O27 HOH * 51} 26.464 23.926 1.396 {O27 HOH * 51} P 26.464 23.826 1.296 {O27 HOH * 51} 26.464 23.826 1.496 {O28 HOH * 52} P 10.914 11.318 -2.909 {O28 HOH * 52} 11.114 11.318 -2.909 {O28 HOH * 52} P 11.014 11.218 -2.909 {O28 HOH * 52} 11.014 11.418 -2.909 {O28 HOH * 52} P 11.014 11.318 -3.009 {O28 HOH * 52} 11.014 11.318 -2.809 {O29 HOH * 53} P 9.376 27.782 26.498 {O29 HOH * 53} 9.576 27.782 26.498 {O29 HOH * 53} P 9.476 27.682 26.498 {O29 HOH * 53} 9.476 27.882 26.498 {O29 HOH * 53} P 9.476 27.782 26.398 {O29 HOH * 53} 9.476 27.782 26.598 {O30 HOH * 54} P 16.388 29.195 19.861 {O30 HOH * 54} 16.588 29.195 19.861 {O30 HOH * 54} P 16.488 29.095 19.861 {O30 HOH * 54} 16.488 29.295 19.861 {O30 HOH * 54} P 16.488 29.195 19.761 {O30 HOH * 54} 16.488 29.195 19.961 {O31 HOH * 55} P 21.978 25.894 15.396 {O31 HOH * 55} 22.178 25.894 15.396 {O31 HOH * 55} P 22.078 25.794 15.396 {O31 HOH * 55} 22.078 25.994 15.396 {O31 HOH * 55} P 22.078 25.894 15.296 {O31 HOH * 55} 22.078 25.894 15.496 {O32 HOH * 56} P 5.422 27.411 9.017 {O32 HOH * 56} 5.622 27.411 9.017 {O32 HOH * 56} P 5.522 27.311 9.017 {O32 HOH * 56} 5.522 27.511 9.017 {O32 HOH * 56} P 5.522 27.411 8.917 {O32 HOH * 56} 5.522 27.411 9.117 {O33 HOH * 57} P 18.356 28.409 8.821 {O33 HOH * 57} 18.556 28.409 8.821 {O33 HOH * 57} P 18.456 28.309 8.821 {O33 HOH * 57} 18.456 28.509 8.821 {O33 HOH * 57} P 18.456 28.409 8.721 {O33 HOH * 57} 18.456 28.409 8.921 {O34 HOH * 58} P 7.033 14.448 4.647 {O34 HOH * 58} 7.233 14.448 4.647 {O34 HOH * 58} P 7.133 14.348 4.647 {O34 HOH * 58} 7.133 14.548 4.647 {O34 HOH * 58} P 7.133 14.448 4.547 {O34 HOH * 58} 7.133 14.448 4.747 {O35 HOH * 59} P 22.51 15.544 3.846 {O35 HOH * 59} 22.71 15.544 3.846 {O35 HOH * 59} P 22.61 15.444 3.846 {O35 HOH * 59} 22.61 15.644 3.846 {O35 HOH * 59} P 22.61 15.544 3.746 {O35 HOH * 59} 22.61 15.544 3.946 {O36 HOH * 60} P 24.307 13.162 2.229 {O36 HOH * 60} 24.507 13.162 2.229 {O36 HOH * 60} P 24.407 13.062 2.229 {O36 HOH * 60} 24.407 13.262 2.229 {O36 HOH * 60} P 24.407 13.162 2.129 {O36 HOH * 60} 24.407 13.162 2.329 {O37 HOH * 61} P 7.888 11.556 -2.976 {O37 HOH * 61} 8.088 11.556 -2.976 {O37 HOH * 61} P 7.988 11.456 -2.976 {O37 HOH * 61} 7.988 11.656 -2.976 {O37 HOH * 61} P 7.988 11.556 -3.076 {O37 HOH * 61} 7.988 11.556 -2.876 {O38 HOH * 62} P 13.995 28.151 21.614 {O38 HOH * 62} 14.195 28.151 21.614 {O38 HOH * 62} P 14.095 28.051 21.614 {O38 HOH * 62} 14.095 28.251 21.614 {O38 HOH * 62} P 14.095 28.151 21.514 {O38 HOH * 62} 14.095 28.151 21.714 {O39 HOH * 63} P 14.113 27.722 18.905 {O39 HOH * 63} 14.313 27.722 18.905 {O39 HOH * 63} P 14.213 27.622 18.905 {O39 HOH * 63} 14.213 27.822 18.905 {O39 HOH * 63} P 14.213 27.722 18.805 {O39 HOH * 63} 14.213 27.722 19.005 {O40 HOH * 64} P 27.064 31.71 20.331 {O40 HOH * 64} 27.264 31.71 20.331 {O40 HOH * 64} P 27.164 31.61 20.331 {O40 HOH * 64} 27.164 31.81 20.331 {O40 HOH * 64} P 27.164 31.71 20.231 {O40 HOH * 64} 27.164 31.71 20.431 {O41 HOH * 65} P 15.195 11.873 12.209 {O41 HOH * 65} 15.395 11.873 12.209 {O41 HOH * 65} P 15.295 11.773 12.209 {O41 HOH * 65} 15.295 11.973 12.209 {O41 HOH * 65} P 15.295 11.873 12.109 {O41 HOH * 65} 15.295 11.873 12.309 {O42 HOH * 66} P 18.08 16.604 9.966 {O42 HOH * 66} 18.28 16.604 9.966 {O42 HOH * 66} P 18.18 16.504 9.966 {O42 HOH * 66} 18.18 16.704 9.966 {O42 HOH * 66} P 18.18 16.604 9.866 {O42 HOH * 66} 18.18 16.604 10.066 {O43 HOH * 67} P 6.116 17.035 1.672 {O43 HOH * 67} 6.316 17.035 1.672 {O43 HOH * 67} P 6.216 16.935 1.672 {O43 HOH * 67} 6.216 17.135 1.672 {O43 HOH * 67} P 6.216 17.035 1.572 {O43 HOH * 67} 6.216 17.035 1.772 {O44 HOH * 68} P 19.001 11.433 1.08 {O44 HOH * 68} 19.201 11.433 1.08 {O44 HOH * 68} P 19.101 11.333 1.08 {O44 HOH * 68} 19.101 11.533 1.08 {O44 HOH * 68} P 19.101 11.433 0.98 {O44 HOH * 68} 19.101 11.433 1.18 {O45 HOH * 69} P 12.507 10.967 0.261 {O45 HOH * 69} 12.707 10.967 0.261 {O45 HOH * 69} P 12.607 10.867 0.261 {O45 HOH * 69} 12.607 11.067 0.261 {O45 HOH * 69} P 12.607 10.967 0.161 {O45 HOH * 69} 12.607 10.967 0.361 {O46 HOH * 70} P 6.955 25.519 -2.053 {O46 HOH * 70} 7.155 25.519 -2.053 {O46 HOH * 70} P 7.055 25.419 -2.053 {O46 HOH * 70} 7.055 25.619 -2.053 {O46 HOH * 70} P 7.055 25.519 -2.153 {O46 HOH * 70} 7.055 25.519 -1.953 {O47 HOH * 71} P 14.962 26.024 -0.766 {O47 HOH * 71} 15.162 26.024 -0.766 {O47 HOH * 71} P 15.062 25.924 -0.766 {O47 HOH * 71} 15.062 26.124 -0.766 {O47 HOH * 71} P 15.062 26.024 -0.866 {O47 HOH * 71} 15.062 26.024 -0.666 {O48 HOH * 72} P 16.28 6.413 -4.784 {O48 HOH * 72} 16.48 6.413 -4.784 {O48 HOH * 72} P 16.38 6.313 -4.784 {O48 HOH * 72} 16.38 6.513 -4.784 {O48 HOH * 72} P 16.38 6.413 -4.884 {O48 HOH * 72} 16.38 6.413 -4.684 {O49 HOH * 73} P 13.959 5.751 -6.198 {O49 HOH * 73} 14.159 5.751 -6.198 {O49 HOH * 73} P 14.059 5.651 -6.198 {O49 HOH * 73} 14.059 5.851 -6.198 {O49 HOH * 73} P 14.059 5.751 -6.298 {O49 HOH * 73} 14.059 5.751 -6.098 {O50 HOH * 74} P 12.316 31.549 23.685 {O50 HOH * 74} 12.516 31.549 23.685 {O50 HOH * 74} P 12.416 31.449 23.685 {O50 HOH * 74} 12.416 31.649 23.685 {O50 HOH * 74} P 12.416 31.549 23.585 {O50 HOH * 74} 12.416 31.549 23.785 {O51 HOH * 75} P 9.513 17.039 29.793 {O51 HOH * 75} 9.713 17.039 29.793 {O51 HOH * 75} P 9.613 16.939 29.793 {O51 HOH * 75} 9.613 17.139 29.793 {O51 HOH * 75} P 9.613 17.039 29.693 {O51 HOH * 75} 9.613 17.039 29.893 {O52 HOH * 76} P 11.392 29.103 20.09 {O52 HOH * 76} 11.592 29.103 20.09 {O52 HOH * 76} P 11.492 29.003 20.09 {O52 HOH * 76} 11.492 29.203 20.09 {O52 HOH * 76} P 11.492 29.103 19.99 {O52 HOH * 76} 11.492 29.103 20.19 {O53 HOH * 77} P 14.12 29.189 20.392 {O53 HOH * 77} 14.32 29.189 20.392 {O53 HOH * 77} P 14.22 29.089 20.392 {O53 HOH * 77} 14.22 29.289 20.392 {O53 HOH * 77} P 14.22 29.189 20.292 {O53 HOH * 77} 14.22 29.189 20.492 {O54 HOH * 78} P 6.038 19.149 13.844 {O54 HOH * 78} 6.238 19.149 13.844 {O54 HOH * 78} P 6.138 19.049 13.844 {O54 HOH * 78} 6.138 19.249 13.844 {O54 HOH * 78} P 6.138 19.149 13.744 {O54 HOH * 78} 6.138 19.149 13.944 {O55 HOH * 79} P 17.215 9.638 13.392 {O55 HOH * 79} 17.415 9.638 13.392 {O55 HOH * 79} P 17.315 9.538 13.392 {O55 HOH * 79} 17.315 9.738 13.392 {O55 HOH * 79} P 17.315 9.638 13.292 {O55 HOH * 79} 17.315 9.638 13.492 {O56 HOH * 80} P 18.851 25.757 12.989 {O56 HOH * 80} 19.051 25.757 12.989 {O56 HOH * 80} P 18.951 25.657 12.989 {O56 HOH * 80} 18.951 25.857 12.989 {O56 HOH * 80} P 18.951 25.757 12.889 {O56 HOH * 80} 18.951 25.757 13.089 {O57 HOH * 81} P 20.36 18.861 12.664 {O57 HOH * 81} 20.56 18.861 12.664 {O57 HOH * 81} P 20.46 18.761 12.664 {O57 HOH * 81} 20.46 18.961 12.664 {O57 HOH * 81} P 20.46 18.861 12.564 {O57 HOH * 81} 20.46 18.861 12.764 {O58 HOH * 82} P 3.429 19.338 12.599 {O58 HOH * 82} 3.629 19.338 12.599 {O58 HOH * 82} P 3.529 19.238 12.599 {O58 HOH * 82} 3.529 19.438 12.599 {O58 HOH * 82} P 3.529 19.338 12.499 {O58 HOH * 82} 3.529 19.338 12.699 {O59 HOH * 83} P 25.176 15.89 -1.301 {O59 HOH * 83} 25.376 15.89 -1.301 {O59 HOH * 83} P 25.276 15.79 -1.301 {O59 HOH * 83} 25.276 15.99 -1.301 {O59 HOH * 83} P 25.276 15.89 -1.401 {O59 HOH * 83} 25.276 15.89 -1.201 {O60 HOH * 84} P 3.688 7.844 -9.406 {O60 HOH * 84} 3.888 7.844 -9.406 {O60 HOH * 84} P 3.788 7.744 -9.406 {O60 HOH * 84} 3.788 7.944 -9.406 {O60 HOH * 84} P 3.788 7.844 -9.506 {O60 HOH * 84} 3.788 7.844 -9.306 {O61 HOH * 85} P 12.889 29.901 -9.282 {O61 HOH * 85} 13.089 29.901 -9.282 {O61 HOH * 85} P 12.989 29.801 -9.282 {O61 HOH * 85} 12.989 30.001 -9.282 {O61 HOH * 85} P 12.989 29.901 -9.382 {O61 HOH * 85} 12.989 29.901 -9.182 {O62 HOH * 86} P 17.41 30.569 18.702 {O62 HOH * 86} 17.61 30.569 18.702 {O62 HOH * 86} P 17.51 30.469 18.702 {O62 HOH * 86} 17.51 30.669 18.702 {O62 HOH * 86} P 17.51 30.569 18.602 {O62 HOH * 86} 17.51 30.569 18.802 {O63 HOH * 87} P 25.277 12.891 19.011 {O63 HOH * 87} 25.477 12.891 19.011 {O63 HOH * 87} P 25.377 12.791 19.011 {O63 HOH * 87} 25.377 12.991 19.011 {O63 HOH * 87} P 25.377 12.891 18.911 {O63 HOH * 87} 25.377 12.891 19.111 {O64 HOH * 88} P 13.51 15.742 18.593 {O64 HOH * 88} 13.71 15.742 18.593 {O64 HOH * 88} P 13.61 15.642 18.593 {O64 HOH * 88} 13.61 15.842 18.593 {O64 HOH * 88} P 13.61 15.742 18.493 {O64 HOH * 88} 13.61 15.742 18.693 {O65 HOH * 89} P 17.912 32.598 15.262 {O65 HOH * 89} 18.112 32.598 15.262 {O65 HOH * 89} P 18.012 32.498 15.262 {O65 HOH * 89} 18.012 32.698 15.262 {O65 HOH * 89} P 18.012 32.598 15.162 {O65 HOH * 89} 18.012 32.598 15.362 {O66 HOH * 90} P 2.522 23.03 10.332 {O66 HOH * 90} 2.722 23.03 10.332 {O66 HOH * 90} P 2.622 22.93 10.332 {O66 HOH * 90} 2.622 23.13 10.332 {O66 HOH * 90} P 2.622 23.03 10.232 {O66 HOH * 90} 2.622 23.03 10.432 {O67 HOH * 91} P 19.601 22.518 9.511 {O67 HOH * 91} 19.801 22.518 9.511 {O67 HOH * 91} P 19.701 22.418 9.511 {O67 HOH * 91} 19.701 22.618 9.511 {O67 HOH * 91} P 19.701 22.518 9.411 {O67 HOH * 91} 19.701 22.518 9.611 {O68 HOH * 92} P 8.623 13.216 6.359 {O68 HOH * 92} 8.823 13.216 6.359 {O68 HOH * 92} P 8.723 13.116 6.359 {O68 HOH * 92} 8.723 13.316 6.359 {O68 HOH * 92} P 8.723 13.216 6.259 {O68 HOH * 92} 8.723 13.216 6.459 {O69 HOH * 93} P 19.627 29.488 6.155 {O69 HOH * 93} 19.827 29.488 6.155 {O69 HOH * 93} P 19.727 29.388 6.155 {O69 HOH * 93} 19.727 29.588 6.155 {O69 HOH * 93} P 19.727 29.488 6.055 {O69 HOH * 93} 19.727 29.488 6.255 {O70 HOH * 94} P 17.141 11.563 4.511 {O70 HOH * 94} 17.341 11.563 4.511 {O70 HOH * 94} P 17.241 11.463 4.511 {O70 HOH * 94} 17.241 11.663 4.511 {O70 HOH * 94} P 17.241 11.563 4.411 {O70 HOH * 94} 17.241 11.563 4.611 {O71 HOH * 95} P 26.445 19.404 -1.091 {O71 HOH * 95} 26.645 19.404 -1.091 {O71 HOH * 95} P 26.545 19.304 -1.091 {O71 HOH * 95} 26.545 19.504 -1.091 {O71 HOH * 95} P 26.545 19.404 -1.191 {O71 HOH * 95} 26.545 19.404 -0.991 {O72 HOH * 96} P 9.597 18.315 14.885 {O72 HOH * 96} 9.797 18.315 14.885 {O72 HOH * 96} P 9.697 18.215 14.885 {O72 HOH * 96} 9.697 18.415 14.885 {O72 HOH * 96} P 9.697 18.315 14.785 {O72 HOH * 96} 9.697 18.315 14.985 {O73 HOH * 97} P 18.679 13.814 11.704 {O73 HOH * 97} 18.879 13.814 11.704 {O73 HOH * 97} P 18.779 13.714 11.704 {O73 HOH * 97} 18.779 13.914 11.704 {O73 HOH * 97} P 18.779 13.814 11.604 {O73 HOH * 97} 18.779 13.814 11.804 {O74 HOH * 98} P 14.192 25.159 2.287 {O74 HOH * 98} 14.392 25.159 2.287 {O74 HOH * 98} P 14.292 25.059 2.287 {O74 HOH * 98} 14.292 25.259 2.287 {O74 HOH * 98} P 14.292 25.159 2.187 {O74 HOH * 98} 14.292 25.159 2.387 {O75 HOH * 99} P 12.127 25.192 -10.299 {O75 HOH * 99} 12.327 25.192 -10.299 {O75 HOH * 99} P 12.227 25.092 -10.299 {O75 HOH * 99} 12.227 25.292 -10.299 {O75 HOH * 99} P 12.227 25.192 -10.399 {O75 HOH * 99} 12.227 25.192 -10.199 {O76 HOH * 100} P 12.192 30.291 27.102 {O76 HOH * 100} 12.392 30.291 27.102 {O76 HOH * 100} P 12.292 30.191 27.102 {O76 HOH * 100} 12.292 30.391 27.102 {O76 HOH * 100} P 12.292 30.291 27.002 {O76 HOH * 100} 12.292 30.291 27.202 {O77 HOH * 101} P 9.296 27.092 16.993 {O77 HOH * 101} 9.496 27.092 16.993 {O77 HOH * 101} P 9.396 26.992 16.993 {O77 HOH * 101} 9.396 27.192 16.993 {O77 HOH * 101} P 9.396 27.092 16.893 {O77 HOH * 101} 9.396 27.092 17.093 {O78 HOH * 102} P 20.07 23. 12.999 {O78 HOH * 102} 20.27 23. 12.999 {O78 HOH * 102} P 20.17 22.9 12.999 {O78 HOH * 102} 20.17 23.1 12.999 {O78 HOH * 102} P 20.17 23. 12.899 {O78 HOH * 102} 20.17 23. 13.099 {O79 HOH * 103} P 19.887 21.691 6.802 {O79 HOH * 103} 20.087 21.691 6.802 {O79 HOH * 103} P 19.987 21.591 6.802 {O79 HOH * 103} 19.987 21.791 6.802 {O79 HOH * 103} P 19.987 21.691 6.702 {O79 HOH * 103} 19.987 21.691 6.902 {O80 HOH * 104} P 18.592 31.584 4.596 {O80 HOH * 104} 18.792 31.584 4.596 {O80 HOH * 104} P 18.692 31.484 4.596 {O80 HOH * 104} 18.692 31.684 4.596 {O80 HOH * 104} P 18.692 31.584 4.496 {O80 HOH * 104} 18.692 31.584 4.696 @kinemage 2 @caption Compound: 5'-D(*CP*GP*CP*AP*TP*AP*TP*AP*TP*GP*CP*G)-3' Coordinates from Rutgers NDB file: BDL007 Coordinates from Brookhaven PDB file: 1DN9 @zoom 1.20 @onewidth @center 13.688,20.150,8.673 @matrix -0.520,0.107,-0.847,-0.839,0.122,0.530,0.160,0.987,0.027 @2matrix -0.520,0.517,-0.680,-0.839,-0.160,0.520,0.160,0.841,0.517 @3matrix -0.967,0.107,-0.232,-0.218,0.122,0.968,0.132,0.987,-0.094 @4matrix .988848 -.020732 .147477 -.01054 .97804 .208157 -.148554 -.20739 .966913 @group {Strand a} @subgroup dominant {pseudoback} @vectorlist {P-C4*} color = white {O5* C A 1}P 18.145 32.942 24.398 {C4* C A 1}19.475 30.999 24.005 {P G A 2}21.527 30.07 21.575 {C4* G A 2}22.707 26.662 22.407 {P C A 3}24.117 24.692 19.185 {C4* C A 3}22.987 21.214 20.197 {P A A 4}23.128 18.486 17.282 {C4* A A 4}20.656 16.251 19.012 {P T A 5}19.785 13.477 16.336 {C4* T A 5}15.894 13.457 16.722 {P A A 6}13.142 11.674 14.526 {C4* A A 6}10.416 14.102 14.745 {P T A 7}7.563 13.582 12.102 {C4* T A 7}7.114 16.873 10.152 {P A A 8}4.795 17.93 7.855 {C4* A A 8}5.965 21.132 6.278 {P T A 9}4.162 22.446 3.002 {C4* T A 9}7.58 23.646 1.751 {P G A 10}6.495 25.609 -1.458 {C4* G A 10}9.877 25.15 -3.195 {P G A 12}17.396 24.929 -8.268 {C4* G A 12}18.418 21.443 -9.559 {O3* G A 12}19.51 21.338 -11.75 @vectorlist {C4*-C1*} color = white {C4* C A 1}P 19.475 30.999 24.005 {C1* C A 1}18.272 29.052 24.038 {C4* G A 2}P 22.707 26.662 22.407 {C1* G A 2}20.915 25.492 21.522 {C4* C A 3}P 22.987 21.214 20.197 {C1* C A 3}20.699 21.186 19.904 {C4* A A 4}P 20.656 16.251 19.012 {C1* A A 4}18.712 17.048 18.021 {C4* T A 5}P 15.894 13.457 16.722 {C1* T A 5}15.176 15.253 15.438 {C4* A A 6}P 10.416 14.102 14.745 {C1* A A 6}10.795 15.486 12.974 {C4* T A 7}P 7.114 16.873 10.152 {C1* T A 7}8.787 17.44 8.694 {C4* A A 8}P 5.965 21.132 6.278 {C1* A A 8}7.309 20.335 4.507 {C4* T A 9}P 7.58 23.646 1.751 {C1* T A 9}8.945 22.294 0.419 {C4* G A 10}P 9.877 25.15 -3.195 {C1* G A 10}9.797 23.017 -4.207 {C4* C A 11}P 14.496 25.014 -5.645 {C1* C A 11}14.136 22.931 -6.65 {C4* G A 12}P 18.418 21.443 -9.559 {C1* G A 12}16.539 20.433 -10.412 @subgroup {Bases a} @vectorlist {C} color=yellow {C1* C A 1}P 18.272 29.052 24.038 {N1 C A 1}16.972 28.473 24.398 {N1 C A 1}P 16.972 28.473 24.398 {C2 C A 1}16.996 27.369 25.243 {N1 C A 1}P 16.972 28.473 24.398 {C6 C A 1}15.779 28.978 23.972 {C2 C A 1}P 16.996 27.369 25.243 {O2 C A 1}18.076 26.914 25.636 {C2 C A 1}P 16.996 27.369 25.243 {N3 C A 1}15.814 26.806 25.596 {N3 C A 1}P 15.814 26.806 25.596 {C4 C A 1}14.621 27.315 25.163 {C4 C A 1}P 14.621 27.315 25.163 {N4 C A 1}13.493 26.705 25.543 {C4 C A 1}P 14.621 27.315 25.163 {C5 C A 1}14.602 28.442 24.305 {C5 C A 1}P 14.602 28.442 24.305 {C6 C A 1}15.779 28.978 23.972 {C1* C A 3}P 20.699 21.186 19.904 {N1 C A 3}19.59 22.072 19.532 {N1 C A 3}P 19.59 22.072 19.532 {C2 C A 3}18.305 21.676 19.871 {N1 C A 3}P 19.59 22.072 19.532 {C6 C A 3}19.802 23.192 18.786 {C2 C A 3}P 18.305 21.676 19.871 {O2 C A 3}18.093 20.662 20.53 {C2 C A 3}P 18.305 21.676 19.871 {N3 C A 3}17.281 22.496 19.472 {N3 C A 3}P 17.281 22.496 19.472 {C4 C A 3}17.507 23.635 18.759 {C4 C A 3}P 17.507 23.635 18.759 {N4 C A 3}16.459 24.377 18.393 {C4 C A 3}P 17.507 23.635 18.759 {C5 C A 3}18.813 23.996 18.393 {C5 C A 3}P 18.813 23.996 18.393 {C6 C A 3}19.802 23.192 18.786 {C1* C A 11}P 14.136 22.931 -6.65 {N1 C A 11}12.959 22.111 -6.937 {N1 C A 11}P 12.959 22.111 -6.937 {C2 C A 11}13.048 20.743 -6.757 {N1 C A 11}P 12.959 22.111 -6.937 {C6 C A 11}11.779 22.679 -7.309 {C2 C A 11}P 13.048 20.743 -6.757 {O2 C A 11}14.122 20.231 -6.417 {C2 C A 11}P 13.048 20.743 -6.757 {N3 C A 11}11.93 19.986 -6.977 {N3 C A 11}P 11.93 19.986 -6.977 {C4 C A 11}10.762 20.549 -7.376 {C4 C A 11}P 10.762 20.549 -7.376 {N4 C A 11}9.675 19.815 -7.602 {C4 C A 11}P 10.762 20.549 -7.376 {C5 C A 11}10.673 21.96 -7.549 {C5 C A 11}P 10.673 21.96 -7.549 {C6 C A 11}11.779 22.679 -7.309 @vectorlist {G} color=sea {C1* G A 2}P 20.915 25.492 21.522 {N9 G A 2}19.472 25.741 21.615 {N9 G A 2}P 19.472 25.741 21.615 {C8 G A 2}18.747 26.786 21.149 {N9 G A 2}P 19.472 25.741 21.615 {C4 G A 2}18.552 24.824 22.108 {C8 G A 2}P 18.747 26.786 21.149 {N7 G A 2}17.46 26.666 21.316 {N7 G A 2}P 17.46 26.666 21.316 {C5 G A 2}17.328 25.407 21.935 {C5 G A 2}P 17.328 25.407 21.935 {C6 G A 2}16.181 24.699 22.387 {C5 G A 2}P 17.328 25.407 21.935 {C4 G A 2}18.552 24.824 22.108 {C6 G A 2}P 16.181 24.699 22.387 {O6 G A 2}15.009 25.061 22.321 {C6 G A 2}P 16.181 24.699 22.387 {N1 G A 2}16.436 23.471 22.94 {N1 G A 2}P 16.436 23.471 22.94 {C2 G A 2}17.726 22.978 23.053 {C2 G A 2}P 17.726 22.978 23.053 {N2 G A 2}17.808 21.785 23.626 {C2 G A 2}P 17.726 22.978 23.053 {N3 G A 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