HEADER PEPTIDE NUCLEIC ACID 26-JAN-01 XXXX TITLE CRYSTAL STRUCTURE OF A PEPTIDE NUCLEIC ACID DUPLEX (BT-PNA) CONTAINING TITLE 2 A BICYCLIC ANALOGUE OF THYMINE COMPND PEPTIDE NUCLEIC ACID 5'-D(*GPN*OPN*APN*TPN*APN*CPN*LYS*NH2)-3' KEYWDS PEPTIDE NUCLEIC ACID, DOUBLE HELIX, NUCLEOBASE ANALOGUE, P-FORM KEYWDS 2 HELIX, LEFT-HANDED, RIGHT-HANDED EXPDTA X-RAY DIFFRACTION AUTHOR A.B.ELDRUP, B.B.NIELSEN, G.HAAIMA, H.RASMUSSEN, J.S.KASTRUP, AUTHOR 2 C.CHRISTENSEN, P.E.NIELSEN JRNL AUTH A.B.ELDRUP, B.B.NIELSEN, G.HAAIMA, H.RASMUSSEN, J.S.KASTRUP, JRNL AUTH 2 C.CHRISTENSEN, P.E.NIELSEN JRNL TITL 1,8-NAPHTHYRIDIN-2(1H)-ONES. NOVEL BICYCLIC AND TRICYCLIC JRNL TITL 2 ANALOGUES OF THYMINE IN PEPTIDE NUCLEIC ACIDS (PNAS) JRNL REF EUR.J.ORG.CHEM. V. 9 1781 2001 JRNL REFN GE ISSN 1434-193X REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.RASMUSSEN, J.S.KASTRUP, J.N.NIELSEN, J.M.NIELSEN, REMARK 1 AUTH 2 P.E.NIELSEN REMARK 1 TITL CRYSTAL STRUCTURE OF A PEPTIDE NUCLEIC ACID (PNA) DUPLEX AT REMARK 1 TITL 2 1.7 A RESOLUTION REMARK 1 REF NAT.STRUCT.BIOL. V. 4 98 1997 REMARK 1 REFN ASTM NSBIEW US ISSN 1072-8368 REMARK 1 REFERENCE 2 REMARK 1 AUTH G.HAIMA, H.RASMUSSEN, G.SCHMIDT, D.K.JENSEN, J.S.KASTRUP, REMARK 1 AUTH 2 P.W.STAFSHEDE, B.NORDEN, O.BUCHARDT, P.E.NIELSEN REMARK 1 TITL PEPTIDE NUCLEIC ACIDS (PNA) DERIVED FROM REMARK 1 TITL 2 N-(N-METHYLAMINOETHYL)GLYCINE. SYNTHESIS, HYBRIDIZATION AND REMARK 1 TITL 3 STRUCTURAL PROPERTIES REMARK 1 REF NEW J.CHEM. V. 23 833 1999 REMARK 1 REFN FR ISSN 1144-0546 JRNL DOI 10.1039/A902091H SEQRES 1 A 8 GPN OPN APN TPN APN CPN LYS NH2 SEQRES 1 B 8 GPN OPN APN TPN APN CPN LYS NH2 SEQRES 1 C 8 GPN OPN APN TPN APN CPN LYS NH2 SEQRES 1 D 8 GPN OPN APN TPN APN CPN LYS NH2 HETNAM GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE HETNAM OPN {(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1, HETNAM 2 OPN 8]NAPHTHYRIDIN-3-YL)-ACETYL]-AMINO}-ACETIC ACID HETNAM APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE HETNAM TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE HETNAM CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE HETNAM NH2 AMINO GROUP FORMUL 1 GPN 4(C11 H16 N7 O4 1+) FORMUL 1 OPN 4(C14 H17 N4 O4 1+) FORMUL 1 APN 8(C11 H16 N7 O3 1+) FORMUL 1 TPN 4(C11 H17 N4 O5 1+) FORMUL 1 CPN 4(C10 H16 N5 O4 1+) FORMUL 1 NH2 4(H2 N) FORMUL 5 HOH *110(H2 O) LINK C' GPN A 1 N1' OPN A 2 1555 1555 1.34 LINK C' OPN A 2 N1' APN A 3 1555 1555 1.34 LINK C' APN A 3 N1' TPN A 4 1555 1555 1.34 LINK C' TPN A 4 N1' APN A 5 1555 1555 1.33 LINK C' APN A 5 N1' CPN A 6 1555 1555 1.33 LINK C' CPN A 6 N LYS A 7 1555 1555 1.34 LINK C LYS A 7 N NH2 A 8 1555 1555 1.34 LINK C' GPN B 9 N1' OPN B 10 1555 1555 1.34 LINK C' OPN B 10 N1' APN B 11 1555 1555 1.34 LINK C' APN B 11 N1' TPN B 12 1555 1555 1.34 LINK C' TPN B 12 N1' APN B 13 1555 1555 1.34 LINK C' APN B 13 N1' CPN B 14 1555 1555 1.33 LINK C' CPN B 14 N LYS B 15 1555 1555 1.32 LINK C LYS B 15 N NH2 B 16 1555 1555 1.34 LINK C' GPN C 17 N1' OPN C 18 1555 1555 1.35 LINK C' OPN C 18 N1' APN C 19 1555 1555 1.33 LINK C' APN C 19 N1' TPN C 20 1555 1555 1.33 LINK C' TPN C 20 N1' APN C 21 1555 1555 1.34 LINK C' APN C 21 N1' CPN C 22 1555 1555 1.33 LINK C' CPN C 22 N LYS C 23 1555 1555 1.32 LINK C LYS C 23 N NH2 C 24 1555 1555 1.32 LINK C' GPN D 25 N1' OPN D 26 1555 1555 1.34 LINK C' OPN D 26 N1' APN D 27 1555 1555 1.34 LINK C' APN D 27 N1' TPN D 28 1555 1555 1.34 LINK C' TPN D 28 N1' APN D 29 1555 1555 1.32 LINK C' APN D 29 N1' CPN D 30 1555 1555 1.36 LINK C' CPN D 30 N LYS D 31 1555 1555 1.35 LINK C LYS D 31 N NH2 D 32 1555 1555 1.33 SITE 1 AC1 1 LYS A 7 SITE 1 AC2 1 LYS B 15 SITE 1 AC3 1 LYS C 23 SITE 1 AC4 2 CPN D 30 LYS D 31 CRYST1 30.340 45.000 49.280 90.00 90.00 90.00 P 21 21 2 16 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.032960 0.000000 0.000000 0.00000 SCALE2 0.000000 0.022222 0.000000 0.00000 SCALE3 0.000000 0.000000 0.020292 0.00000 MODEL 1 HETATM 1 C8' GPN A 1 -1.999 13.361 -4.065 1.00 19.33 C HETATM 2 C7' GPN A 1 -3.198 13.099 -3.184 1.00 22.01 C HETATM 3 O7' GPN A 1 -3.106 13.214 -1.945 1.00 22.73 O HETATM 4 C5' GPN A 1 -5.568 12.509 -2.924 1.00 24.09 C HETATM 5 C' GPN A 1 -6.020 11.060 -2.798 1.00 23.57 C HETATM 6 O1' GPN A 1 -7.158 10.847 -2.383 1.00 26.62 O HETATM 7 N4' GPN A 1 -4.353 12.731 -3.758 1.00 25.07 N HETATM 8 C3' GPN A 1 -4.465 12.527 -5.187 1.00 28.09 C HETATM 9 C2' GPN A 1 -5.573 13.360 -5.855 1.00 29.93 C HETATM 10 N1' GPN A 1 -5.479 14.762 -5.498 1.00 29.03 N HETATM 11 N9 GPN A 1 -0.818 13.566 -3.216 1.00 15.91 N HETATM 12 C8 GPN A 1 -0.256 14.729 -2.756 1.00 14.91 C HETATM 13 N7 GPN A 1 0.786 14.540 -2.011 1.00 15.94 N HETATM 14 C5 GPN A 1 0.930 13.153 -1.965 1.00 13.46 C HETATM 15 C6 GPN A 1 1.904 12.356 -1.300 1.00 10.45 C HETATM 16 O6 GPN A 1 2.840 12.748 -0.610 1.00 10.57 O HETATM 17 N1 GPN A 1 1.699 10.999 -1.517 1.00 8.26 N HETATM 18 C2 GPN A 1 0.676 10.472 -2.274 1.00 7.88 C HETATM 19 N2 GPN A 1 0.600 9.138 -2.370 1.00 9.25 N HETATM 20 N3 GPN A 1 -0.237 11.216 -2.903 1.00 10.96 N HETATM 21 C4 GPN A 1 -0.045 12.547 -2.705 1.00 12.51 C HETATM 22 N1' OPN A 2 -5.194 10.054 -3.114 1.00 24.12 N HETATM 23 C2' OPN A 2 -5.666 8.672 -3.026 1.00 22.63 C HETATM 24 C3' OPN A 2 -4.940 7.819 -1.978 1.00 20.69 C HETATM 25 N4' OPN A 2 -5.055 8.444 -0.652 1.00 17.72 N HETATM 26 C5' OPN A 2 -6.328 8.227 0.014 1.00 16.70 C HETATM 27 C' OPN A 2 -6.395 6.928 0.812 1.00 13.67 C HETATM 28 O1' OPN A 2 -7.377 6.751 1.525 1.00 12.23 O HETATM 29 C7' OPN A 2 -4.054 9.083 -0.054 1.00 18.28 C HETATM 30 O7' OPN A 2 -4.191 9.551 1.075 1.00 18.69 O HETATM 31 C8' OPN A 2 -2.727 9.168 -0.788 1.00 16.23 C HETATM 32 C1 OPN A 2 -1.651 9.750 0.085 1.00 15.48 C HETATM 33 C6 OPN A 2 -1.604 11.077 0.196 1.00 14.63 C HETATM 34 C2 OPN A 2 -0.702 8.892 0.784 1.00 15.42 C HETATM 35 O2 OPN A 2 -0.675 7.656 0.745 1.00 15.68 O HETATM 36 N3 OPN A 2 0.254 9.527 1.551 1.00 12.53 N HETATM 37 C4 OPN A 2 0.346 10.881 1.699 1.00 13.53 C HETATM 38 C5 OPN A 2 -0.569 11.680 1.031 1.00 13.57 C HETATM 39 C7 OPN A 2 -0.464 13.050 1.184 1.00 14.39 C HETATM 40 C8 OPN A 2 0.489 13.688 1.952 1.00 15.25 C HETATM 41 C9 OPN A 2 1.391 12.825 2.605 1.00 15.60 C HETATM 42 N10 OPN A 2 1.299 11.475 2.458 1.00 12.45 N HETATM 43 C8' APN A 3 -2.928 6.847 3.073 1.00 5.81 C HETATM 44 C7' APN A 3 -3.889 6.140 4.025 1.00 8.84 C HETATM 45 O7' APN A 3 -4.091 6.559 5.168 1.00 10.84 O HETATM 46 C5' APN A 3 -5.581 4.387 4.421 1.00 9.50 C HETATM 47 C' APN A 3 -5.154 3.151 5.217 1.00 8.73 C HETATM 48 O1' APN A 3 -5.989 2.571 5.911 1.00 9.87 O HETATM 49 N4' APN A 3 -4.535 5.048 3.616 1.00 9.40 N HETATM 50 C3' APN A 3 -4.283 4.412 2.324 1.00 11.87 C HETATM 51 C2' APN A 3 -5.476 4.726 1.397 1.00 12.77 C HETATM 52 N1' APN A 3 -5.390 6.038 0.761 1.00 13.14 N HETATM 53 N9 APN A 3 -2.164 7.908 3.743 1.00 9.36 N HETATM 54 C8 APN A 3 -2.348 9.277 3.735 1.00 7.32 C HETATM 55 N7 APN A 3 -1.457 9.911 4.450 1.00 9.45 N HETATM 56 C5 APN A 3 -0.639 8.900 4.958 1.00 8.05 C HETATM 57 C6 APN A 3 0.478 8.924 5.798 1.00 8.16 C HETATM 58 N6 APN A 3 0.982 10.068 6.280 1.00 6.71 N HETATM 59 N1 APN A 3 1.032 7.716 6.099 1.00 7.82 N HETATM 60 C2 APN A 3 0.509 6.584 5.613 1.00 5.85 C HETATM 61 N3 APN A 3 -0.535 6.446 4.818 1.00 4.92 N HETATM 62 C4 APN A 3 -1.068 7.667 4.535 1.00 7.56 C HETATM 63 C8' TPN A 4 -1.669 4.572 7.660 1.00 5.12 C HETATM 64 C7' TPN A 4 -2.673 3.800 8.458 1.00 7.50 C HETATM 65 O7' TPN A 4 -3.193 4.342 9.437 1.00 10.13 O HETATM 66 C5' TPN A 4 -3.891 1.739 8.903 1.00 11.28 C HETATM 67 C' TPN A 4 -3.115 1.207 10.103 1.00 14.15 C HETATM 68 O1' TPN A 4 -1.898 1.017 10.014 1.00 16.41 O HETATM 69 N4' TPN A 4 -2.976 2.538 8.092 1.00 10.36 N HETATM 70 C3' TPN A 4 -2.351 1.828 6.956 1.00 6.63 C HETATM 71 C2' TPN A 4 -3.405 1.563 5.864 1.00 6.75 C HETATM 72 N1' TPN A 4 -3.878 2.756 5.176 1.00 6.90 N HETATM 73 N1 TPN A 4 -1.423 5.947 8.156 1.00 4.35 N HETATM 74 C6 TPN A 4 -2.096 7.047 7.726 1.00 2.00 C HETATM 75 C2 TPN A 4 -0.407 6.079 9.100 1.00 3.00 C HETATM 76 O2 TPN A 4 0.237 5.140 9.549 1.00 4.18 O HETATM 77 N3 TPN A 4 -0.109 7.342 9.551 1.00 4.65 N HETATM 78 C4 TPN A 4 -0.760 8.485 9.154 1.00 4.94 C HETATM 79 O4 TPN A 4 -0.424 9.565 9.609 1.00 7.20 O HETATM 80 C5 TPN A 4 -1.817 8.280 8.182 1.00 4.00 C HETATM 81 C5M TPN A 4 -2.644 9.482 7.641 1.00 2.00 C HETATM 82 C8' APN A 5 -1.676 4.054 12.336 1.00 8.29 C HETATM 83 C7' APN A 5 -2.335 3.541 13.606 1.00 12.67 C HETATM 84 O7' APN A 5 -2.846 4.329 14.406 1.00 13.13 O HETATM 85 C5' APN A 5 -3.083 1.654 14.972 1.00 18.91 C HETATM 86 C' APN A 5 -2.385 1.694 16.319 1.00 19.61 C HETATM 87 O1' APN A 5 -3.125 1.584 17.303 1.00 23.59 O HETATM 88 N4' APN A 5 -2.376 2.227 13.845 1.00 16.35 N HETATM 89 C3' APN A 5 -1.810 1.223 12.959 1.00 19.06 C HETATM 90 C2' APN A 5 -2.999 0.406 12.369 1.00 19.24 C HETATM 91 N1' APN A 5 -3.744 0.994 11.252 1.00 16.62 N HETATM 92 N9 APN A 5 -1.629 5.531 12.383 1.00 6.33 N HETATM 93 C8 APN A 5 -2.443 6.431 11.780 1.00 4.86 C HETATM 94 N7 APN A 5 -2.117 7.656 12.043 1.00 4.69 N HETATM 95 C5 APN A 5 -1.020 7.559 12.870 1.00 4.45 C HETATM 96 C6 APN A 5 -0.223 8.519 13.500 1.00 3.84 C HETATM 97 N6 APN A 5 -0.419 9.830 13.351 1.00 2.44 N HETATM 98 N1 APN A 5 0.779 8.072 14.273 1.00 3.97 N HETATM 99 C2 APN A 5 0.981 6.760 14.413 1.00 5.37 C HETATM 100 N3 APN A 5 0.290 5.762 13.876 1.00 5.83 N HETATM 101 C4 APN A 5 -0.712 6.255 13.098 1.00 4.96 C HETATM 102 C8' CPN A 6 -0.856 5.469 17.126 1.00 14.60 C HETATM 103 C7' CPN A 6 -1.629 5.038 18.376 1.00 17.80 C HETATM 104 O7' CPN A 6 -2.535 5.729 18.855 1.00 17.04 O HETATM 105 C5' CPN A 6 -1.954 3.324 20.099 1.00 24.28 C HETATM 106 C' CPN A 6 -1.264 3.711 21.406 1.00 29.82 C HETATM 107 O1' CPN A 6 -0.600 4.745 21.528 1.00 28.13 O HETATM 108 N4' CPN A 6 -1.279 3.874 18.929 1.00 20.29 N HETATM 109 C3' CPN A 6 -0.118 3.100 18.470 1.00 19.75 C HETATM 110 C2' CPN A 6 -0.503 1.772 17.812 1.00 19.58 C HETATM 111 N1' CPN A 6 -1.067 1.837 16.467 1.00 17.80 N HETATM 112 N1 CPN A 6 -1.160 6.882 16.919 1.00 12.07 N HETATM 113 C2 CPN A 6 -0.351 7.776 17.621 1.00 12.32 C HETATM 114 N3 CPN A 6 -0.583 9.100 17.491 1.00 12.18 N HETATM 115 C4 CPN A 6 -1.574 9.538 16.706 1.00 13.13 C HETATM 116 C5 CPN A 6 -2.415 8.641 15.978 1.00 13.21 C HETATM 117 C6 CPN A 6 -2.163 7.327 16.119 1.00 12.04 C HETATM 118 O2 CPN A 6 0.553 7.371 18.349 1.00 14.32 O HETATM 119 N4 CPN A 6 -1.783 10.838 16.572 1.00 15.00 N ATOM 120 N LYS A 7 -1.444 2.819 22.389 1.00 34.99 N ATOM 121 CA LYS A 7 -0.916 2.882 23.762 1.00 40.20 C ATOM 122 C LYS A 7 0.613 2.820 23.799 1.00 43.16 C ATOM 123 O LYS A 7 1.254 3.042 22.779 1.00 46.93 O ATOM 124 CB LYS A 7 -1.542 1.705 24.526 1.00 40.48 C ATOM 125 CG LYS A 7 -1.523 1.561 26.053 1.00 43.33 C ATOM 126 CD LYS A 7 -2.815 0.952 26.655 1.00 48.10 C ATOM 127 CE LYS A 7 -2.977 -0.581 26.554 1.00 51.32 C ATOM 128 NZ LYS A 7 -4.291 -0.980 26.053 1.00 54.85 N HETATM 129 N NH2 A 8 1.295 2.489 24.898 1.00 45.04 N TER 130 NH2 A 8 HETATM 131 C8' GPN B 9 4.887 13.508 21.339 1.00 8.68 C HETATM 132 C7' GPN B 9 6.179 13.245 20.535 1.00 13.23 C HETATM 133 O7' GPN B 9 6.119 13.135 19.300 1.00 14.92 O HETATM 134 C5' GPN B 9 8.592 12.889 20.402 1.00 12.02 C HETATM 135 C' GPN B 9 8.898 11.433 20.083 1.00 10.65 C HETATM 136 O1' GPN B 9 9.789 11.177 19.265 1.00 11.56 O HETATM 137 N4' GPN B 9 7.372 13.147 21.156 1.00 13.43 N HETATM 138 C3' GPN B 9 7.579 13.349 22.604 1.00 15.31 C HETATM 139 C2' GPN B 9 8.464 14.612 22.840 1.00 15.58 C HETATM 140 N1' GPN B 9 8.144 15.724 21.943 1.00 20.12 N HETATM 141 N9 GPN B 9 3.712 13.615 20.469 1.00 6.93 N HETATM 142 C8 GPN B 9 3.139 14.750 19.961 1.00 6.39 C HETATM 143 N7 GPN B 9 2.109 14.519 19.203 1.00 6.40 N HETATM 144 C5 GPN B 9 1.974 13.123 19.204 1.00 6.29 C HETATM 145 C6 GPN B 9 1.009 12.293 18.549 1.00 6.28 C HETATM 146 O6 GPN B 9 0.081 12.643 17.815 1.00 6.74 O HETATM 147 N1 GPN B 9 1.241 10.947 18.804 1.00 4.84 N HETATM 148 C2 GPN B 9 2.259 10.455 19.597 1.00 2.56 C HETATM 149 N2 GPN B 9 2.308 9.125 19.725 1.00 6.78 N HETATM 150 N3 GPN B 9 3.153 11.230 20.216 1.00 5.65 N HETATM 151 C4 GPN B 9 2.951 12.552 19.973 1.00 5.26 C HETATM 152 N1' OPN B 10 8.178 10.488 20.703 1.00 8.27 N HETATM 153 C2' OPN B 10 8.463 9.065 20.559 1.00 9.60 C HETATM 154 C3' OPN B 10 7.564 8.267 19.592 1.00 8.36 C HETATM 155 N4' OPN B 10 7.787 8.695 18.195 1.00 7.68 N HETATM 156 C5' OPN B 10 9.107 8.411 17.665 1.00 9.18 C HETATM 157 C' OPN B 10 9.156 7.283 16.634 1.00 11.17 C HETATM 158 O1' OPN B 10 9.787 7.478 15.596 1.00 12.47 O HETATM 159 C7' OPN B 10 6.861 9.292 17.430 1.00 7.49 C HETATM 160 O7' OPN B 10 7.075 9.569 16.245 1.00 8.50 O HETATM 161 C8' OPN B 10 5.528 9.581 18.069 1.00 6.30 C HETATM 162 C1 OPN B 10 4.483 10.131 17.152 1.00 5.52 C HETATM 163 C6 OPN B 10 4.325 11.456 17.064 1.00 7.45 C HETATM 164 C2 OPN B 10 3.649 9.217 16.403 1.00 6.07 C HETATM 165 O2 OPN B 10 3.739 7.994 16.427 1.00 5.50 O HETATM 166 N3 OPN B 10 2.684 9.766 15.597 1.00 8.20 N HETATM 167 C4 OPN B 10 2.474 11.098 15.453 1.00 7.64 C HETATM 168 C5 OPN B 10 3.282 11.974 16.174 1.00 8.91 C HETATM 169 C7 OPN B 10 3.049 13.321 16.025 1.00 11.41 C HETATM 170 C8 OPN B 10 2.069 13.863 15.213 1.00 12.77 C HETATM 171 C9 OPN B 10 1.284 12.927 14.518 1.00 12.62 C HETATM 172 N10 OPN B 10 1.505 11.589 14.656 1.00 10.16 N HETATM 173 C8' APN B 11 6.082 7.078 14.305 1.00 8.90 C HETATM 174 C7' APN B 11 7.052 6.395 13.337 1.00 10.42 C HETATM 175 O7' APN B 11 7.155 6.799 12.171 1.00 14.79 O HETATM 176 C5' APN B 11 8.796 4.758 12.857 1.00 10.65 C HETATM 177 C' APN B 11 8.348 3.516 12.097 1.00 13.21 C HETATM 178 O1' APN B 11 9.201 2.846 11.520 1.00 19.25 O HETATM 179 N4' APN B 11 7.770 5.339 13.723 1.00 10.56 N HETATM 180 C3' APN B 11 7.595 4.683 15.021 1.00 10.84 C HETATM 181 C2' APN B 11 8.774 4.992 15.930 1.00 7.86 C HETATM 182 N1' APN B 11 8.513 6.122 16.816 1.00 12.79 N HETATM 183 N9 APN B 11 5.299 8.105 13.588 1.00 8.33 N HETATM 184 C8 APN B 11 5.481 9.467 13.497 1.00 9.11 C HETATM 185 N7 APN B 11 4.600 10.066 12.749 1.00 8.09 N HETATM 186 C5 APN B 11 3.783 9.024 12.316 1.00 7.54 C HETATM 187 C6 APN B 11 2.664 8.981 11.477 1.00 6.80 C HETATM 188 N6 APN B 11 2.149 10.077 10.921 1.00 5.58 N HETATM 189 N1 APN B 11 2.122 7.770 11.255 1.00 4.69 N HETATM 190 C2 APN B 11 2.639 6.694 11.816 1.00 4.53 C HETATM 191 N3 APN B 11 3.680 6.607 12.612 1.00 4.08 N HETATM 192 C4 APN B 11 4.210 7.828 12.821 1.00 6.50 C HETATM 193 C8' TPN B 12 5.024 4.900 9.777 1.00 7.45 C HETATM 194 C7' TPN B 12 6.005 4.181 8.892 1.00 9.55 C HETATM 195 O7' TPN B 12 6.523 4.758 7.927 1.00 10.24 O HETATM 196 C5' TPN B 12 7.094 2.089 8.300 1.00 8.05 C HETATM 197 C' TPN B 12 6.281 1.501 7.137 1.00 7.87 C HETATM 198 O1' TPN B 12 5.080 1.272 7.265 1.00 7.79 O HETATM 199 N4' TPN B 12 6.237 2.891 9.166 1.00 10.48 N HETATM 200 C3' TPN B 12 5.580 2.156 10.274 1.00 11.49 C HETATM 201 C2' TPN B 12 6.595 1.946 11.402 1.00 13.60 C HETATM 202 N1' TPN B 12 7.049 3.175 12.060 1.00 12.25 N HETATM 203 N1 TPN B 12 4.684 6.219 9.200 1.00 7.84 N HETATM 204 C6 TPN B 12 5.355 7.339 9.531 1.00 3.38 C HETATM 205 C2 TPN B 12 3.604 6.273 8.296 1.00 7.22 C HETATM 206 O2 TPN B 12 2.943 5.295 7.929 1.00 6.82 O HETATM 207 N3 TPN B 12 3.300 7.530 7.797 1.00 7.91 N HETATM 208 C4 TPN B 12 3.956 8.708 8.100 1.00 7.03 C HETATM 209 O4 TPN B 12 3.580 9.764 7.602 1.00 9.11 O HETATM 210 C5 TPN B 12 5.044 8.546 9.026 1.00 5.70 C HETATM 211 C5M TPN B 12 5.879 9.760 9.455 1.00 4.40 C HETATM 212 C8' APN B 13 5.068 4.249 4.934 1.00 6.56 C HETATM 213 C7' APN B 13 5.809 3.785 3.669 1.00 9.47 C HETATM 214 O7' APN B 13 6.366 4.638 2.975 1.00 6.56 O HETATM 215 C5' APN B 13 6.734 2.023 2.191 1.00 11.08 C HETATM 216 C' APN B 13 6.123 1.959 0.795 1.00 13.78 C HETATM 217 O1' APN B 13 6.856 1.953 -0.208 1.00 14.24 O HETATM 218 N4' APN B 13 5.883 2.488 3.296 1.00 10.23 N HETATM 219 C3' APN B 13 5.191 1.410 4.002 1.00 9.17 C HETATM 220 C2' APN B 13 6.233 0.641 4.824 1.00 7.09 C HETATM 221 N1' APN B 13 6.885 1.284 5.963 1.00 7.89 N HETATM 222 N9 APN B 13 4.907 5.711 4.876 1.00 7.87 N HETATM 223 C8 APN B 13 5.641 6.700 5.462 1.00 7.21 C HETATM 224 N7 APN B 13 5.218 7.899 5.171 1.00 5.20 N HETATM 225 C5 APN B 13 4.135 7.688 4.340 1.00 4.32 C HETATM 226 C6 APN B 13 3.254 8.563 3.691 1.00 3.69 C HETATM 227 N6 APN B 13 3.320 9.887 3.787 1.00 7.52 N HETATM 228 N1 APN B 13 2.298 8.025 2.948 1.00 4.18 N HETATM 229 C2 APN B 13 2.218 6.701 2.855 1.00 5.51 C HETATM 230 N3 APN B 13 2.980 5.768 3.401 1.00 5.53 N HETATM 231 C4 APN B 13 3.936 6.353 4.149 1.00 5.76 C HETATM 232 C8' CPN B 14 4.030 5.545 0.144 1.00 12.94 C HETATM 233 C7' CPN B 14 4.704 5.058 -1.104 1.00 15.36 C HETATM 234 O7' CPN B 14 5.558 5.769 -1.641 1.00 17.04 O HETATM 235 C5' CPN B 14 4.959 3.337 -2.815 1.00 20.30 C HETATM 236 C' CPN B 14 4.788 4.179 -4.076 1.00 25.33 C HETATM 237 O1' CPN B 14 3.762 4.753 -4.412 1.00 23.95 O HETATM 238 N4' CPN B 14 4.355 3.870 -1.620 1.00 16.98 N HETATM 239 C3' CPN B 14 3.347 2.940 -1.077 1.00 15.52 C HETATM 240 C2' CPN B 14 4.129 1.714 -0.593 1.00 13.16 C HETATM 241 N1' CPN B 14 4.794 1.908 0.695 1.00 12.51 N HETATM 242 N1 CPN B 14 4.297 6.988 0.292 1.00 12.70 N HETATM 243 C2 CPN B 14 3.407 7.865 -0.364 1.00 10.93 C HETATM 244 N3 CPN B 14 3.607 9.209 -0.237 1.00 10.50 N HETATM 245 C4 CPN B 14 4.635 9.684 0.494 1.00 11.67 C HETATM 246 C5 CPN B 14 5.551 8.797 1.162 1.00 12.91 C HETATM 247 C6 CPN B 14 5.334 7.468 1.032 1.00 12.48 C HETATM 248 O2 CPN B 14 2.481 7.445 -1.056 1.00 10.18 O HETATM 249 N4 CPN B 14 4.818 10.994 0.625 1.00 10.53 N ATOM 250 N LYS B 15 5.879 3.993 -4.802 1.00 29.72 N ATOM 251 CA LYS B 15 6.443 4.507 -6.035 1.00 35.34 C ATOM 252 C LYS B 15 6.111 3.832 -7.374 1.00 37.91 C ATOM 253 O LYS B 15 4.974 3.424 -7.621 1.00 38.80 O ATOM 254 CB LYS B 15 7.971 4.565 -5.767 1.00 37.67 C ATOM 255 CG LYS B 15 8.577 4.040 -4.420 1.00 41.15 C ATOM 256 CD LYS B 15 8.988 2.533 -4.289 1.00 42.47 C ATOM 257 CE LYS B 15 8.066 1.356 -4.700 1.00 45.02 C ATOM 258 NZ LYS B 15 6.810 1.217 -3.978 1.00 44.95 N HETATM 259 N NH2 B 16 7.094 3.670 -8.265 1.00 41.08 N TER 260 NH2 B 16 HETATM 261 O HOH A 35 -1.225 4.126 4.008 1.00 12.69 O HETATM 262 O HOH A 46 -2.549 6.121 -0.413 1.00 17.87 O HETATM 263 O HOH A 48 -4.417 12.263 1.884 1.00 33.83 O HETATM 264 O HOH A 49 0.614 2.971 14.802 1.00 25.75 O HETATM 265 O HOH A 55 -5.043 5.061 14.931 1.00 32.78 O HETATM 266 O HOH A 60 -1.087 7.237 -4.029 1.00 35.57 O HETATM 267 O HOH A 62 0.305 5.548 0.028 1.00 42.15 O HETATM 268 O HOH A 70 0.415 13.062 6.421 1.00 40.12 O HETATM 269 O HOH A 72 -3.544 12.316 14.566 1.00 31.10 O HETATM 270 O HOH A 74 -0.967 12.293 9.472 1.00 35.62 O HETATM 271 O HOH A 76 1.632 2.922 10.456 1.00 35.39 O HETATM 272 O HOH A 77 -9.236 8.088 1.237 1.00 39.71 O HETATM 273 O HOH A 81 3.546 15.033 0.435 1.00 57.20 O HETATM 274 O HOH A 87 -3.054 5.907 23.075 1.00 22.94 O HETATM 275 O HOH A 100 -2.448 10.424 -4.421 1.00 18.84 O HETATM 276 O HOH A 101 -9.669 10.545 2.880 1.00 11.02 O HETATM 277 O HOH A 105 -0.231 3.039 1.259 1.00 42.80 O HETATM 278 O HOH A 119 -8.620 2.587 5.637 1.00 37.71 O HETATM 279 O HOH A 127 -4.911 2.986 22.116 1.00 32.02 O HETATM 280 O HOH A 129 -3.966 14.409 0.003 1.00 47.39 O HETATM 281 O HOH A 139 -0.040 5.374 25.815 1.00 30.38 O HETATM 282 O HOH B 34 4.372 4.070 13.326 1.00 10.81 O HETATM 283 O HOH B 37 5.372 10.420 21.677 1.00 15.67 O HETATM 284 O HOH B 38 2.798 3.268 2.743 1.00 12.97 O HETATM 285 O HOH B 47 4.102 7.256 20.925 1.00 25.57 O HETATM 286 O HOH B 50 3.101 5.525 17.625 1.00 29.63 O HETATM 287 O HOH B 51 7.965 6.691 7.795 1.00 42.32 O HETATM 288 O HOH B 57 8.648 9.398 11.869 1.00 22.31 O HETATM 289 O HOH B 58 7.243 9.901 5.808 1.00 26.34 O HETATM 290 O HOH B 65 2.478 2.453 7.457 1.00 40.22 O HETATM 291 O HOH B 68 4.874 12.608 12.667 1.00 30.06 O HETATM 292 O HOH B 71 5.896 5.755 18.408 1.00 18.26 O HETATM 293 O HOH B 79 5.684 13.141 2.428 1.00 35.18 O HETATM 294 O HOH B 85 8.187 6.606 2.883 1.00 21.52 O HETATM 295 O HOH B 86 9.875 5.922 9.753 1.00 30.10 O HETATM 296 O HOH B 89 3.344 12.419 8.666 1.00 37.00 O HETATM 297 O HOH B 94 8.986 5.834 0.182 1.00 40.59 O HETATM 298 O HOH B 95 5.225 -1.213 1.749 1.00 25.08 O HETATM 299 O HOH B 98 11.016 12.637 17.438 1.00 14.25 O HETATM 300 O HOH B 99 -0.995 14.983 16.685 1.00 31.30 O HETATM 301 O HOH B 103 0.844 2.134 4.951 1.00 29.97 O HETATM 302 O HOH B 109 5.094 1.084 14.784 1.00 37.27 O HETATM 303 O HOH B 111 3.424 3.202 15.993 1.00 31.60 O HETATM 304 O HOH B 112 7.812 12.180 15.541 1.00 24.51 O HETATM 305 O HOH B 114 7.775 -1.941 2.619 1.00 28.43 O HETATM 306 O HOH B 120 4.553 -2.204 -1.277 1.00 28.90 O HETATM 307 O HOH B 121 9.135 2.356 -0.637 1.00 33.28 O HETATM 308 O HOH B 124 5.192 11.878 5.251 1.00 39.92 O HETATM 309 O HOH B 125 0.897 16.889 18.430 1.00 47.19 O HETATM 310 O HOH B 133 3.797 5.580 -8.535 1.00 25.71 O HETATM 311 O HOH B 137 0.857 5.231 -2.788 1.00 39.54 O ENDMDL MASTER 16 0 0 0 0 0 4 6 626 4 0 4 END