HEADER PEPTIDE NUCLEIC ACID 23-SEP-04 XXXX TITLE CRYSTAL STRUCTURE OF A PARTLY SELF-COMPLEMENTARY PEPTIDE NUCLEIC ACID TITLE 2 (PNA) OLIGOMER SHOWING A DUPLEX-TRIPLEX NETWORK COMPND 5'-D(*(GPN)P*(TPN)*(APN)*(GPN)*(APN)*(TPN)*(CPN)*(APN)*(CPN)*(TPN) COMPND 2 *(LYS)*(NH2))-3' KEYWDS PNA, PEPTIDE NUCLEIC ACID, PARTLY SELF-COMPLEMENTARY, DUPLEX-TRIPLEX KEYWDS 2 COMPLEX, RIGHT-HANDED, LEFT-HANDED EXPDTA X-RAY DIFFRACTION AUTHOR B.PETERSSON, B.B.NIELSEN, H.RASMUSSEN, I.K.LARSEN, M.GAJHEDE, AUTHOR 2 P.E.NIELSEN, J.S.KASTRUP JRNL AUTH B.PETERSSON, B.B.NIELSEN, H.RASMUSSEN, I.K.LARSEN, JRNL AUTH 2 M.GAJHEDE, P.E.NIELSEN, J.S.KASTRUP JRNL TITL CRYSTAL STRUCTURE OF A PARTLY SELF-COMPLEMENTARY PEPTIDE JRNL TITL 2 NUCLEIC ACID (PNA) OLIGOMER SHOWING A DUPLEX-TRIPLEX NETWORK JRNL REF J.AM.CHEM.SOC. V. 127 1424 2005 JRNL REFN ASTM JACSAT US ISSN 0002-7863 JRNL PMID 15686374 JRNL DOI 10.1021/JA0458726 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 JRNL PMID 9033585 JRNL DOI 10.1038/NSB0297-98 SEQRES 1 A 11 GPN TPN APN GPN APN TPN CPN APN CPN TPN LYS SEQRES 1 B 11 GPN TPN APN GPN APN TPN CPN APN CPN TPN LYS HETNAM APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE HETNAM GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE HETNAM TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE HETNAM CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE FORMUL 1 APN 6(C11 H16 N7 O3 1+) FORMUL 1 GPN 2(C11 H16 N7 O4 1+) FORMUL 1 TPN 4(C11 H17 N4 O5 1+) FORMUL 1 CPN 4(C10 H16 N5 O4 1+) FORMUL 3 HOH *33(H2 O) LINK C' AAPN A 103 N1'AGPN A 104 1555 1555 1.34 LINK C' BAPN A 103 N1'BGPN A 104 1555 1555 1.33 LINK C' GPN A 104 N1' APN A 105 1555 1555 1.33 LINK C' APN A 105 N1' TPN A 106 1555 1555 1.33 LINK C' TPN A 106 N1' CPN A 107 1555 1555 1.34 LINK C' ACPN A 107 N1'AAPN A 108 1555 1555 1.32 LINK C' BCPN A 107 N1'BAPN A 108 1555 1555 1.33 LINK C' AAPN A 108 N1'ACPN A 109 1555 1555 1.33 LINK C' BAPN A 108 N1'BCPN A 109 1555 1555 1.31 LINK C' CPN A 109 N1' TPN A 110 1555 1555 1.33 LINK C' TPN A 110 N LYS A 111 1555 1555 1.33 LINK C' AAPN B 203 N1'AGPN B 204 1555 1555 1.34 LINK C' BAPN B 203 N1'BGPN B 204 1555 1555 1.33 LINK C' GPN B 204 N1' APN B 205 1555 1555 1.34 LINK C' APN B 205 N1' TPN B 206 1555 1555 1.34 LINK C' TPN B 206 N1' CPN B 207 1555 1555 1.32 LINK C' ACPN B 207 N1'AAPN B 208 1555 1555 1.33 LINK C' BCPN B 207 N1'BAPN B 208 1555 1555 1.30 LINK C' AAPN B 208 N1'ACPN B 209 1555 1555 1.32 LINK C' BAPN B 208 N1'BCPN B 209 1555 1555 1.31 LINK C' CPN B 209 N1' TPN B 210 1555 1555 1.34 LINK C' TPN B 210 N LYS B 211 1555 1555 1.33 CRYST1 55.600 41.900 30.100 90.00 117.70 90.00 C 1 2 1 8 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 0.017986 0.000000 0.009443 0.00000 SCALE2 0.000000 0.023866 0.000000 0.00000 SCALE3 0.000000 0.000000 0.037523 0.00000 MODEL 1 HETATM 1 C8'AAPN A 103 37.135 6.846 4.443 0.50 39.38 C HETATM 2 C8'BAPN A 103 39.503 1.201 2.017 0.50 40.32 C HETATM 3 C7'AAPN A 103 38.493 7.182 3.827 0.50 41.66 C HETATM 4 C7'BAPN A 103 40.267 2.120 1.055 0.50 42.29 C HETATM 5 O7'AAPN A 103 39.527 6.669 4.260 0.50 39.41 O HETATM 6 O7'BAPN A 103 40.397 3.320 1.297 0.50 42.12 O HETATM 7 C5'AAPN A 103 39.370 7.679 1.617 0.50 41.27 C HETATM 8 C5'BAPN A 103 41.468 2.570 -1.006 0.50 43.51 C HETATM 9 C' AAPN A 103 40.861 7.643 1.978 0.50 39.59 C HETATM 10 C' BAPN A 103 42.750 3.125 -0.367 0.50 43.14 C HETATM 11 O1'AAPN A 103 41.250 8.047 3.075 0.50 37.69 O HETATM 12 O1'BAPN A 103 43.441 2.431 0.372 0.50 42.42 O HETATM 13 N4'AAPN A 103 38.577 8.059 2.804 0.50 42.85 N HETATM 14 N4'BAPN A 103 40.797 1.632 -0.086 0.50 42.94 N HETATM 15 C3'AAPN A 103 37.943 9.388 2.746 0.50 43.78 C HETATM 16 C3'BAPN A 103 40.758 0.234 -0.532 0.50 41.98 C HETATM 17 C2'AAPN A 103 37.986 10.113 4.115 0.50 44.85 C HETATM 18 C2'BAPN A 103 39.453 -0.072 -1.295 0.50 41.44 C HETATM 19 N1'AAPN A 103 38.353 11.516 4.010 0.50 45.83 N HETATM 20 N1'BAPN A 103 39.665 -0.892 -2.474 0.50 42.24 N HETATM 21 N9 AAPN A 103 37.014 5.426 4.651 0.50 39.37 N HETATM 22 N9 BAPN A 103 39.702 1.598 3.393 0.50 38.25 N HETATM 23 C8 AAPN A 103 36.963 4.399 3.736 0.50 38.61 C HETATM 24 C8 BAPN A 103 39.852 2.846 3.947 0.50 37.86 C HETATM 25 N7 AAPN A 103 36.807 3.214 4.275 0.50 37.36 N HETATM 26 N7 BAPN A 103 39.984 2.832 5.252 0.50 38.71 N HETATM 27 C5 AAPN A 103 36.758 3.475 5.643 0.50 38.75 C HETATM 28 C5 BAPN A 103 39.917 1.485 5.579 0.50 38.92 C HETATM 29 C6 AAPN A 103 36.602 2.638 6.763 0.50 38.48 C HETATM 30 C6 BAPN A 103 39.979 0.801 6.808 0.50 39.33 C HETATM 31 N6 AAPN A 103 36.462 1.312 6.694 0.50 38.26 N HETATM 32 N6 BAPN A 103 40.119 1.407 7.990 0.50 40.04 N HETATM 33 N1 AAPN A 103 36.593 3.222 7.981 0.50 39.08 N HETATM 34 N1 BAPN A 103 39.884 -0.545 6.781 0.50 39.52 N HETATM 35 C2 AAPN A 103 36.731 4.550 8.058 0.50 39.73 C HETATM 36 C2 BAPN A 103 39.726 -1.153 5.602 0.50 39.56 C HETATM 37 N3 AAPN A 103 36.885 5.441 7.082 0.50 39.45 N HETATM 38 N3 BAPN A 103 39.645 -0.624 4.385 0.50 39.60 N HETATM 39 C4 AAPN A 103 36.890 4.830 5.880 0.50 39.46 C HETATM 40 C4 BAPN A 103 39.749 0.714 4.444 0.50 39.10 C HETATM 41 C8' GPN A 104 43.311 4.503 3.473 1.00 42.36 C HETATM 42 C7' GPN A 104 44.658 5.172 3.218 1.00 45.05 C HETATM 43 O7' GPN A 104 45.575 5.059 4.030 1.00 47.37 O HETATM 44 C5' GPN A 104 46.212 6.512 1.962 1.00 42.54 C HETATM 45 C' GPN A 104 46.204 7.898 2.589 1.00 43.22 C HETATM 46 O1' GPN A 104 45.150 8.454 2.882 1.00 44.99 O HETATM 47 N4' GPN A 104 44.884 5.882 2.106 1.00 43.75 N HETATM 48 C3' GPN A 104 43.951 6.059 0.981 1.00 41.24 C HETATM 49 C2'AGPN A 104 43.135 7.364 1.104 0.50 39.37 C HETATM 50 C2'BGPN A 104 44.254 5.047 -0.146 0.50 42.08 C HETATM 51 N1'AGPN A 104 41.698 7.152 1.060 0.50 38.32 N HETATM 52 N1'BGPN A 104 43.065 4.387 -0.652 0.50 43.07 N HETATM 53 N9 GPN A 104 43.312 3.948 4.796 1.00 43.32 N HETATM 54 C8 GPN A 104 43.322 2.629 5.184 1.00 42.15 C HETATM 55 N7 GPN A 104 43.314 2.476 6.478 1.00 42.03 N HETATM 56 C5 GPN A 104 43.303 3.769 6.984 1.00 41.86 C HETATM 57 C6 GPN A 104 43.299 4.233 8.320 1.00 41.62 C HETATM 58 O6 GPN A 104 43.298 3.571 9.368 1.00 42.35 O HETATM 59 N1 GPN A 104 43.297 5.620 8.380 1.00 43.66 N HETATM 60 C2 GPN A 104 43.293 6.460 7.294 1.00 43.04 C HETATM 61 N2 GPN A 104 43.298 7.780 7.566 1.00 40.84 N HETATM 62 N3 GPN A 104 43.292 6.042 6.039 1.00 42.43 N HETATM 63 C4 GPN A 104 43.299 4.690 5.959 1.00 43.31 C HETATM 64 C8' APN A 105 46.708 7.403 6.499 1.00 33.41 C HETATM 65 C7' APN A 105 48.165 7.787 6.247 1.00 34.13 C HETATM 66 O7' APN A 105 49.076 7.103 6.717 1.00 28.73 O HETATM 67 C5' APN A 105 49.906 9.223 5.272 1.00 32.05 C HETATM 68 C' APN A 105 50.370 10.398 6.186 1.00 32.40 C HETATM 69 O1' APN A 105 51.522 10.826 6.141 1.00 33.04 O HETATM 70 N4' APN A 105 48.470 8.884 5.509 1.00 34.96 N HETATM 71 C3' APN A 105 47.475 9.803 4.915 1.00 36.12 C HETATM 72 C2' APN A 105 47.508 9.796 3.368 1.00 38.67 C HETATM 73 N1' APN A 105 47.379 8.472 2.801 1.00 42.81 N HETATM 74 N9 APN A 105 46.685 6.307 7.424 1.00 37.45 N HETATM 75 C8 APN A 105 46.685 4.955 7.186 1.00 37.97 C HETATM 76 N7 APN A 105 46.680 4.228 8.277 1.00 36.77 N HETATM 77 C5 APN A 105 46.678 5.166 9.301 1.00 37.85 C HETATM 78 C6 APN A 105 46.682 5.042 10.697 1.00 39.75 C HETATM 79 N6 APN A 105 46.692 3.869 11.336 1.00 37.14 N HETATM 80 N1 APN A 105 46.681 6.181 11.428 1.00 40.06 N HETATM 81 C2 APN A 105 46.679 7.350 10.790 1.00 37.40 C HETATM 82 N3 APN A 105 46.678 7.595 9.486 1.00 40.49 N HETATM 83 C4 APN A 105 46.678 6.447 8.788 1.00 38.40 C HETATM 84 C8' TPN A 106 49.825 8.830 9.959 1.00 33.42 C HETATM 85 C7' TPN A 106 51.197 9.412 9.670 1.00 34.76 C HETATM 86 O7' TPN A 106 52.213 8.699 9.729 1.00 32.58 O HETATM 87 C5' TPN A 106 52.650 11.193 8.922 1.00 32.65 C HETATM 88 C' TPN A 106 53.393 11.850 10.088 1.00 32.16 C HETATM 89 O1' TPN A 106 54.631 11.958 10.069 1.00 32.51 O HETATM 90 N4' TPN A 106 51.317 10.703 9.344 1.00 33.31 N HETATM 91 C3' TPN A 106 50.215 11.680 9.335 1.00 32.04 C HETATM 92 C2' TPN A 106 49.775 12.057 7.893 1.00 34.48 C HETATM 93 N1' TPN A 106 49.481 10.918 7.026 1.00 31.60 N HETATM 94 N1 TPN A 106 49.938 7.578 10.645 1.00 34.54 N HETATM 95 C6 TPN A 106 50.010 6.415 9.914 1.00 35.87 C HETATM 96 C2 TPN A 106 49.994 7.559 12.017 1.00 35.54 C HETATM 97 O2 TPN A 106 49.946 8.574 12.693 1.00 35.14 O HETATM 98 N3 TPN A 106 50.113 6.306 12.570 1.00 35.81 N HETATM 99 C4 TPN A 106 50.179 5.101 11.898 1.00 35.72 C HETATM 100 O4 TPN A 106 50.260 4.052 12.528 1.00 35.50 O HETATM 101 C5 TPN A 106 50.131 5.201 10.456 1.00 35.13 C HETATM 102 C5M TPN A 106 50.219 3.956 9.636 1.00 32.49 C HETATM 103 C8' CPN A 107 53.302 9.435 13.541 1.00 36.17 C HETATM 104 C7' CPN A 107 54.616 10.133 13.196 1.00 36.28 C HETATM 105 O7' CPN A 107 55.640 9.487 13.008 1.00 33.68 O HETATM 106 C5'ACPN A 107 55.907 12.087 12.536 0.50 35.64 C HETATM 107 C5'BCPN A 107 55.979 12.104 12.963 0.50 37.85 C HETATM 108 C' ACPN A 107 56.997 12.264 13.587 0.50 36.66 C HETATM 109 C' BCPN A 107 56.416 12.448 14.374 0.50 40.60 C HETATM 110 O1'ACPN A 107 58.168 12.444 13.273 0.50 35.17 O HETATM 111 O1'BCPN A 107 55.570 12.440 15.276 0.50 42.62 O HETATM 112 N4' CPN A 107 54.671 11.471 13.117 1.00 35.17 N HETATM 113 C3' CPN A 107 53.565 12.401 13.405 1.00 31.61 C HETATM 114 C2' CPN A 107 53.102 13.169 12.156 1.00 32.30 C HETATM 115 N1' CPN A 107 52.633 12.293 11.095 1.00 31.68 N HETATM 116 N1 CPN A 107 53.449 8.021 13.835 1.00 40.94 N HETATM 117 C2 CPN A 107 53.556 7.574 15.166 1.00 40.86 C HETATM 118 N3 CPN A 107 53.610 6.248 15.417 1.00 42.38 N HETATM 119 C4 CPN A 107 53.576 5.376 14.406 1.00 42.87 C HETATM 120 C5 CPN A 107 53.491 5.800 13.045 1.00 42.99 C HETATM 121 C6 CPN A 107 53.431 7.118 12.809 1.00 41.92 C HETATM 122 O2 CPN A 107 53.602 8.408 16.080 1.00 41.59 O HETATM 123 N4 CPN A 107 53.619 4.076 14.701 1.00 40.26 N HETATM 124 C8' APN A 108 57.220 8.695 15.985 1.00 43.12 C HETATM 125 C7' APN A 108 58.581 9.455 16.031 1.00 44.54 C HETATM 126 O7' APN A 108 59.543 9.027 15.421 1.00 43.03 O HETATM 127 C5'AAPN A 108 59.827 10.843 17.650 0.50 45.09 C HETATM 128 C5'BAPN A 108 59.930 11.168 17.401 0.50 46.84 C HETATM 129 C' AAPN A 108 61.181 10.633 16.956 0.50 46.47 C HETATM 130 C' BAPN A 108 61.204 10.330 17.437 0.50 49.10 C HETATM 131 O1'AAPN A 108 61.264 10.544 15.741 0.50 42.83 O HETATM 132 O1'BAPN A 108 61.524 9.717 18.449 0.50 47.74 O HETATM 133 N4' APN A 108 58.674 10.622 16.758 1.00 45.77 N HETATM 134 C3'AAPN A 108 57.598 11.553 16.965 0.50 42.93 C HETATM 135 C3'BAPN A 108 57.633 11.645 16.853 0.50 43.79 C HETATM 136 C2'AAPN A 108 57.582 12.594 15.886 0.50 41.95 C HETATM 137 C2'BAPN A 108 58.027 12.914 16.027 0.50 43.19 C HETATM 138 N1'AAPN A 108 56.623 12.304 14.856 0.50 38.89 N HETATM 139 N1'BAPN A 108 57.687 12.725 14.643 0.50 41.36 N HETATM 140 N9 APN A 108 57.344 7.286 15.599 1.00 45.12 N HETATM 141 C8 APN A 108 57.490 6.723 14.349 1.00 46.07 C HETATM 142 N7 APN A 108 57.494 5.409 14.356 1.00 44.94 N HETATM 143 C5 APN A 108 57.355 5.082 15.700 1.00 44.92 C HETATM 144 C6 APN A 108 57.288 3.843 16.377 1.00 45.13 C HETATM 145 N6 APN A 108 57.339 2.650 15.771 1.00 45.85 N HETATM 146 N1 APN A 108 57.157 3.874 17.721 1.00 46.26 N HETATM 147 C2 APN A 108 57.086 5.064 18.335 1.00 44.88 C HETATM 148 N3 APN A 108 57.129 6.289 17.811 1.00 45.17 N HETATM 149 C4 APN A 108 57.268 6.230 16.476 1.00 44.52 C HETATM 150 C8' CPN A 109 63.377 7.281 19.298 1.00 50.22 C HETATM 151 C7' CPN A 109 64.697 7.992 19.002 1.00 51.78 C HETATM 152 O7' CPN A 109 65.560 8.098 19.866 1.00 52.51 O HETATM 153 C5' CPN A 109 66.344 8.653 17.347 1.00 50.87 C HETATM 154 C' CPN A 109 66.641 7.712 16.153 1.00 50.53 C HETATM 155 O1' CPN A 109 65.764 7.001 15.656 1.00 52.31 O HETATM 156 N4' CPN A 109 64.941 8.501 17.781 1.00 52.43 N HETATM 157 C3'ACPN A 109 63.949 9.000 16.851 0.50 51.25 C HETATM 158 C3'BCPN A 109 63.915 8.815 16.750 0.50 51.98 C HETATM 159 C2'ACPN A 109 63.595 10.436 17.227 0.50 49.19 C HETATM 160 C2'BCPN A 109 63.455 10.300 16.651 0.50 50.86 C HETATM 161 N1'ACPN A 109 62.257 10.543 17.738 0.50 46.94 N HETATM 162 N1'BCPN A 109 62.018 10.388 16.411 0.50 49.58 N HETATM 163 N1 CPN A 109 63.482 6.292 20.350 1.00 49.31 N HETATM 164 C2 CPN A 109 63.769 4.958 20.034 1.00 49.67 C HETATM 165 N3 CPN A 109 63.850 4.044 21.031 1.00 47.66 N HETATM 166 C4 CPN A 109 63.661 4.419 22.297 1.00 46.99 C HETATM 167 C5 CPN A 109 63.372 5.770 22.648 1.00 47.29 C HETATM 168 C6 CPN A 109 63.292 6.664 21.653 1.00 48.72 C HETATM 169 O2 CPN A 109 63.947 4.647 18.843 1.00 49.53 O HETATM 170 N4 CPN A 109 63.754 3.485 23.242 1.00 45.80 N HETATM 171 C8' TPN A 110 67.417 4.856 18.426 1.00 48.96 C HETATM 172 C7' TPN A 110 68.845 5.069 17.938 1.00 52.99 C HETATM 173 O7' TPN A 110 69.748 5.234 18.750 1.00 53.59 O HETATM 174 C5' TPN A 110 70.560 4.865 16.234 1.00 57.08 C HETATM 175 C' TPN A 110 70.825 3.372 15.948 1.00 58.84 C HETATM 176 O1' TPN A 110 71.029 2.572 16.860 1.00 60.40 O HETATM 177 N4' TPN A 110 69.150 5.066 16.624 1.00 54.91 N HETATM 178 C3' TPN A 110 68.213 5.235 15.509 1.00 54.26 C HETATM 179 C2' TPN A 110 68.395 6.617 14.852 1.00 52.53 C HETATM 180 N1' TPN A 110 67.888 7.696 15.683 1.00 51.78 N HETATM 181 N1 TPN A 110 67.384 4.203 19.723 1.00 47.73 N HETATM 182 C6 TPN A 110 67.246 4.968 20.860 1.00 46.29 C HETATM 183 C2 TPN A 110 67.483 2.827 19.801 1.00 47.61 C HETATM 184 O2 TPN A 110 67.617 2.113 18.818 1.00 48.64 O HETATM 185 N3 TPN A 110 67.419 2.314 21.074 1.00 43.78 N HETATM 186 C4 TPN A 110 67.274 3.021 22.250 1.00 44.93 C HETATM 187 O4 TPN A 110 67.228 2.423 23.321 1.00 44.03 O HETATM 188 C5 TPN A 110 67.182 4.462 22.098 1.00 45.96 C HETATM 189 C5M TPN A 110 67.018 5.316 23.315 1.00 42.64 C ATOM 190 N LYS A 111 70.822 2.985 14.677 1.00 59.45 N TER 191 LYS A 111 HETATM 192 O HOH A 1 50.161 11.713 12.766 1.00 41.99 O HETATM 193 O HOH A 4 62.906 4.135 25.772 1.00 44.56 O HETATM 194 O HOH A 6 71.123 2.716 20.210 1.00 55.81 O HETATM 195 O HOH A 8 71.001 0.260 18.695 1.00 43.76 O HETATM 196 O HOH A 9 47.105 9.999 8.183 1.00 39.77 O HETATM 197 O HOH A 11 39.979 -1.992 1.827 1.00 36.25 O HETATM 198 O HOH A 12 42.100 11.466 2.770 1.00 58.87 O HETATM 199 O HOH A 13 37.903 15.214 3.938 1.00 47.79 O HETATM 200 O HOH A 14 53.151 9.576 4.640 1.00 28.60 O HETATM 201 O HOH A 16 53.643 6.259 8.688 1.00 56.44 O HETATM 202 O HOH A 17 56.919 10.944 8.222 1.00 61.66 O HETATM 203 O HOH A 20 49.696 8.315 1.304 1.00 58.16 O HETATM 204 O HOH A 22 55.837 7.802 9.557 1.00 51.37 O HETATM 205 O HOH A 24 69.905 7.944 19.856 1.00 54.63 O HETATM 206 O HOH A 25 59.292 12.054 9.897 1.00 51.53 O HETATM 207 O HOH A 30 42.772 -1.125 -3.103 1.00 49.89 O HETATM 208 O HOH A 31 62.849 13.181 14.260 1.00 50.69 O HETATM 209 O HOH A 32 65.675 10.796 21.861 1.00 68.58 O HETATM 210 O HOH A 33 58.733 8.734 11.491 1.00 62.02 O ENDMDL MODEL 2 HETATM 1 C8'AAPN A 103 60.073 6.846 22.207 0.50 39.38 C HETATM 2 C8'BAPN A 103 57.705 1.201 24.633 0.50 40.32 C HETATM 3 C7'AAPN A 103 58.715 7.182 22.823 0.50 41.66 C HETATM 4 C7'BAPN A 103 56.941 2.120 25.595 0.50 42.29 C HETATM 5 O7'AAPN A 103 57.681 6.669 22.390 0.50 39.41 O HETATM 6 O7'BAPN A 103 56.811 3.320 25.353 0.50 42.12 O HETATM 7 C5'AAPN A 103 57.838 7.679 25.033 0.50 41.27 C HETATM 8 C5'BAPN A 103 55.740 2.570 27.656 0.50 43.51 C HETATM 9 C' AAPN A 103 56.347 7.643 24.672 0.50 39.59 C HETATM 10 C' BAPN A 103 54.458 3.125 27.017 0.50 43.14 C HETATM 11 O1'AAPN A 103 55.958 8.047 23.575 0.50 37.69 O HETATM 12 O1'BAPN A 103 53.767 2.431 26.278 0.50 42.42 O HETATM 13 N4'AAPN A 103 58.631 8.059 23.846 0.50 42.85 N HETATM 14 N4'BAPN A 103 56.411 1.632 26.736 0.50 42.94 N HETATM 15 C3'AAPN A 103 59.265 9.388 23.904 0.50 43.78 C HETATM 16 C3'BAPN A 103 56.450 0.234 27.182 0.50 41.98 C HETATM 17 C2'AAPN A 103 59.222 10.113 22.535 0.50 44.85 C HETATM 18 C2'BAPN A 103 57.755 -0.072 27.945 0.50 41.44 C HETATM 19 N1'AAPN A 103 58.855 11.516 22.640 0.50 45.83 N HETATM 20 N1'BAPN A 103 57.543 -0.892 29.124 0.50 42.24 N HETATM 21 N9 AAPN A 103 60.194 5.426 21.999 0.50 39.37 N HETATM 22 N9 BAPN A 103 57.506 1.598 23.257 0.50 38.25 N HETATM 23 C8 AAPN A 103 60.245 4.399 22.914 0.50 38.61 C HETATM 24 C8 BAPN A 103 57.356 2.846 22.703 0.50 37.86 C HETATM 25 N7 AAPN A 103 60.401 3.214 22.375 0.50 37.36 N HETATM 26 N7 BAPN A 103 57.224 2.832 21.398 0.50 38.71 N HETATM 27 C5 AAPN A 103 60.450 3.475 21.007 0.50 38.75 C HETATM 28 C5 BAPN A 103 57.291 1.485 21.071 0.50 38.92 C HETATM 29 C6 AAPN A 103 60.606 2.638 19.887 0.50 38.48 C HETATM 30 C6 BAPN A 103 57.229 0.801 19.842 0.50 39.33 C HETATM 31 N6 AAPN A 103 60.746 1.312 19.956 0.50 38.26 N HETATM 32 N6 BAPN A 103 57.089 1.407 18.660 0.50 40.04 N HETATM 33 N1 AAPN A 103 60.615 3.222 18.669 0.50 39.08 N HETATM 34 N1 BAPN A 103 57.324 -0.545 19.869 0.50 39.52 N HETATM 35 C2 AAPN A 103 60.477 4.550 18.592 0.50 39.73 C HETATM 36 C2 BAPN A 103 57.482 -1.153 21.048 0.50 39.56 C HETATM 37 N3 AAPN A 103 60.323 5.441 19.568 0.50 39.45 N HETATM 38 N3 BAPN A 103 57.563 -0.624 22.265 0.50 39.60 N HETATM 39 C4 AAPN A 103 60.318 4.830 20.770 0.50 39.46 C HETATM 40 C4 BAPN A 103 57.459 0.714 22.206 0.50 39.10 C HETATM 41 C8' GPN A 104 53.897 4.503 23.177 1.00 42.36 C HETATM 42 C7' GPN A 104 52.550 5.172 23.432 1.00 45.05 C HETATM 43 O7' GPN A 104 51.633 5.059 22.620 1.00 47.37 O HETATM 44 C5' GPN A 104 50.996 6.512 24.688 1.00 42.54 C HETATM 45 C' GPN A 104 51.004 7.898 24.061 1.00 43.22 C HETATM 46 O1' GPN A 104 52.058 8.454 23.768 1.00 44.99 O HETATM 47 N4' GPN A 104 52.324 5.882 24.544 1.00 43.75 N HETATM 48 C3' GPN A 104 53.257 6.059 25.669 1.00 41.24 C HETATM 49 C2'AGPN A 104 54.073 7.364 25.546 0.50 39.37 C HETATM 50 C2'BGPN A 104 52.954 5.047 26.796 0.50 42.08 C HETATM 51 N1'AGPN A 104 55.510 7.152 25.590 0.50 38.32 N HETATM 52 N1'BGPN A 104 54.143 4.387 27.302 0.50 43.07 N HETATM 53 N9 GPN A 104 53.896 3.948 21.854 1.00 43.32 N HETATM 54 C8 GPN A 104 53.886 2.629 21.466 1.00 42.15 C HETATM 55 N7 GPN A 104 53.894 2.476 20.172 1.00 42.03 N HETATM 56 C5 GPN A 104 53.905 3.769 19.666 1.00 41.86 C HETATM 57 C6 GPN A 104 53.909 4.233 18.330 1.00 41.62 C HETATM 58 O6 GPN A 104 53.910 3.571 17.282 1.00 42.35 O HETATM 59 N1 GPN A 104 53.911 5.620 18.270 1.00 43.66 N HETATM 60 C2 GPN A 104 53.915 6.460 19.356 1.00 43.04 C HETATM 61 N2 GPN A 104 53.910 7.780 19.084 1.00 40.84 N HETATM 62 N3 GPN A 104 53.916 6.042 20.611 1.00 42.43 N HETATM 63 C4 GPN A 104 53.909 4.690 20.691 1.00 43.31 C HETATM 64 C8' APN A 105 50.500 7.403 20.151 1.00 33.41 C HETATM 65 C7' APN A 105 49.043 7.787 20.403 1.00 34.13 C HETATM 66 O7' APN A 105 48.132 7.103 19.933 1.00 28.73 O HETATM 67 C5' APN A 105 47.302 9.223 21.378 1.00 32.05 C HETATM 68 C' APN A 105 46.838 10.398 20.464 1.00 32.40 C HETATM 69 O1' APN A 105 45.686 10.826 20.509 1.00 33.04 O HETATM 70 N4' APN A 105 48.738 8.884 21.141 1.00 34.96 N HETATM 71 C3' APN A 105 49.733 9.803 21.735 1.00 36.12 C HETATM 72 C2' APN A 105 49.700 9.796 23.282 1.00 38.67 C HETATM 73 N1' APN A 105 49.829 8.472 23.849 1.00 42.81 N HETATM 74 N9 APN A 105 50.523 6.307 19.226 1.00 37.45 N HETATM 75 C8 APN A 105 50.523 4.955 19.464 1.00 37.97 C HETATM 76 N7 APN A 105 50.528 4.228 18.373 1.00 36.77 N HETATM 77 C5 APN A 105 50.530 5.166 17.349 1.00 37.85 C HETATM 78 C6 APN A 105 50.526 5.042 15.953 1.00 39.75 C HETATM 79 N6 APN A 105 50.516 3.869 15.314 1.00 37.14 N HETATM 80 N1 APN A 105 50.527 6.181 15.222 1.00 40.06 N HETATM 81 C2 APN A 105 50.529 7.350 15.860 1.00 37.40 C HETATM 82 N3 APN A 105 50.530 7.595 17.164 1.00 40.49 N HETATM 83 C4 APN A 105 50.530 6.447 17.862 1.00 38.40 C HETATM 84 C8' TPN A 106 47.383 8.830 16.691 1.00 33.42 C HETATM 85 C7' TPN A 106 46.011 9.412 16.980 1.00 34.76 C HETATM 86 O7' TPN A 106 44.995 8.699 16.921 1.00 32.58 O HETATM 87 C5' TPN A 106 44.558 11.193 17.728 1.00 32.65 C HETATM 88 C' TPN A 106 43.815 11.850 16.562 1.00 32.16 C HETATM 89 O1' TPN A 106 42.577 11.958 16.581 1.00 32.51 O HETATM 90 N4' TPN A 106 45.891 10.703 17.306 1.00 33.31 N HETATM 91 C3' TPN A 106 46.993 11.680 17.315 1.00 32.04 C HETATM 92 C2' TPN A 106 47.433 12.057 18.757 1.00 34.48 C HETATM 93 N1' TPN A 106 47.727 10.918 19.624 1.00 31.60 N HETATM 94 N1 TPN A 106 47.270 7.578 16.005 1.00 34.54 N HETATM 95 C6 TPN A 106 47.198 6.415 16.736 1.00 35.87 C HETATM 96 C2 TPN A 106 47.214 7.559 14.633 1.00 35.54 C HETATM 97 O2 TPN A 106 47.262 8.574 13.957 1.00 35.14 O HETATM 98 N3 TPN A 106 47.095 6.306 14.080 1.00 35.81 N HETATM 99 C4 TPN A 106 47.029 5.101 14.752 1.00 35.72 C HETATM 100 O4 TPN A 106 46.948 4.052 14.122 1.00 35.50 O HETATM 101 C5 TPN A 106 47.077 5.201 16.194 1.00 35.13 C HETATM 102 C5M TPN A 106 46.989 3.956 17.014 1.00 32.49 C HETATM 103 C8' CPN A 107 43.906 9.435 13.109 1.00 36.17 C HETATM 104 C7' CPN A 107 42.592 10.133 13.454 1.00 36.28 C HETATM 105 O7' CPN A 107 41.568 9.487 13.642 1.00 33.68 O HETATM 106 C5'ACPN A 107 41.301 12.087 14.114 0.50 35.64 C HETATM 107 C5'BCPN A 107 41.229 12.104 13.687 0.50 37.85 C HETATM 108 C' ACPN A 107 40.211 12.264 13.063 0.50 36.66 C HETATM 109 C' BCPN A 107 40.792 12.448 12.276 0.50 40.60 C HETATM 110 O1'ACPN A 107 39.040 12.444 13.377 0.50 35.17 O HETATM 111 O1'BCPN A 107 41.638 12.440 11.374 0.50 42.62 O HETATM 112 N4' CPN A 107 42.537 11.471 13.533 1.00 35.17 N HETATM 113 C3' CPN A 107 43.643 12.401 13.245 1.00 31.61 C HETATM 114 C2' CPN A 107 44.106 13.169 14.494 1.00 32.30 C HETATM 115 N1' CPN A 107 44.575 12.293 15.555 1.00 31.68 N HETATM 116 N1 CPN A 107 43.759 8.021 12.815 1.00 40.94 N HETATM 117 C2 CPN A 107 43.652 7.574 11.484 1.00 40.86 C HETATM 118 N3 CPN A 107 43.598 6.248 11.233 1.00 42.38 N HETATM 119 C4 CPN A 107 43.632 5.376 12.244 1.00 42.87 C HETATM 120 C5 CPN A 107 43.717 5.800 13.605 1.00 42.99 C HETATM 121 C6 CPN A 107 43.777 7.118 13.841 1.00 41.92 C HETATM 122 O2 CPN A 107 43.606 8.408 10.570 1.00 41.59 O HETATM 123 N4 CPN A 107 43.589 4.076 11.949 1.00 40.26 N HETATM 124 C8' APN A 108 39.988 8.695 10.665 1.00 43.12 C HETATM 125 C7' APN A 108 38.627 9.455 10.619 1.00 44.54 C HETATM 126 O7' APN A 108 37.665 9.027 11.229 1.00 43.03 O HETATM 127 C5'AAPN A 108 37.381 10.843 9.000 0.50 45.09 C HETATM 128 C5'BAPN A 108 37.278 11.168 9.249 0.50 46.84 C HETATM 129 C' AAPN A 108 36.027 10.633 9.694 0.50 46.47 C HETATM 130 C' BAPN A 108 36.004 10.330 9.213 0.50 49.10 C HETATM 131 O1'AAPN A 108 35.944 10.544 10.909 0.50 42.83 O HETATM 132 O1'BAPN A 108 35.684 9.717 8.201 0.50 47.74 O HETATM 133 N4' APN A 108 38.534 10.622 9.892 1.00 45.77 N HETATM 134 C3'AAPN A 108 39.610 11.553 9.685 0.50 42.93 C HETATM 135 C3'BAPN A 108 39.575 11.645 9.797 0.50 43.79 C HETATM 136 C2'AAPN A 108 39.626 12.594 10.764 0.50 41.95 C HETATM 137 C2'BAPN A 108 39.181 12.914 10.623 0.50 43.19 C HETATM 138 N1'AAPN A 108 40.585 12.304 11.794 0.50 38.89 N HETATM 139 N1'BAPN A 108 39.521 12.725 12.007 0.50 41.36 N HETATM 140 N9 APN A 108 39.864 7.286 11.051 1.00 45.12 N HETATM 141 C8 APN A 108 39.718 6.723 12.301 1.00 46.07 C HETATM 142 N7 APN A 108 39.714 5.409 12.294 1.00 44.94 N HETATM 143 C5 APN A 108 39.853 5.082 10.950 1.00 44.92 C HETATM 144 C6 APN A 108 39.920 3.843 10.273 1.00 45.13 C HETATM 145 N6 APN A 108 39.869 2.650 10.879 1.00 45.85 N HETATM 146 N1 APN A 108 40.051 3.874 8.929 1.00 46.26 N HETATM 147 C2 APN A 108 40.122 5.064 8.315 1.00 44.88 C HETATM 148 N3 APN A 108 40.079 6.289 8.839 1.00 45.17 N HETATM 149 C4 APN A 108 39.940 6.230 10.174 1.00 44.52 C HETATM 150 C8' CPN A 109 33.831 7.281 7.352 1.00 50.22 C HETATM 151 C7' CPN A 109 32.511 7.992 7.648 1.00 51.78 C HETATM 152 O7' CPN A 109 31.648 8.098 6.784 1.00 52.51 O HETATM 153 C5' CPN A 109 30.864 8.653 9.303 1.00 50.87 C HETATM 154 C' CPN A 109 30.567 7.712 10.497 1.00 50.53 C HETATM 155 O1' CPN A 109 31.444 7.001 10.994 1.00 52.31 O HETATM 156 N4' CPN A 109 32.267 8.501 8.869 1.00 52.43 N HETATM 157 C3'ACPN A 109 33.259 9.000 9.799 0.50 51.25 C HETATM 158 C3'BCPN A 109 33.293 8.815 9.900 0.50 51.98 C HETATM 159 C2'ACPN A 109 33.613 10.436 9.423 0.50 49.19 C HETATM 160 C2'BCPN A 109 33.753 10.300 9.999 0.50 50.86 C HETATM 161 N1'ACPN A 109 34.951 10.543 8.912 0.50 46.94 N HETATM 162 N1'BCPN A 109 35.190 10.388 10.239 0.50 49.58 N HETATM 163 N1 CPN A 109 33.726 6.292 6.300 1.00 49.31 N HETATM 164 C2 CPN A 109 33.439 4.958 6.616 1.00 49.67 C HETATM 165 N3 CPN A 109 33.358 4.044 5.619 1.00 47.66 N HETATM 166 C4 CPN A 109 33.547 4.419 4.353 1.00 46.99 C HETATM 167 C5 CPN A 109 33.836 5.770 4.002 1.00 47.29 C HETATM 168 C6 CPN A 109 33.916 6.664 4.997 1.00 48.72 C HETATM 169 O2 CPN A 109 33.261 4.647 7.807 1.00 49.53 O HETATM 170 N4 CPN A 109 33.454 3.485 3.408 1.00 45.80 N HETATM 171 C8' TPN A 110 29.791 4.856 8.224 1.00 48.96 C HETATM 172 C7' TPN A 110 28.363 5.069 8.712 1.00 52.99 C HETATM 173 O7' TPN A 110 27.460 5.234 7.900 1.00 53.59 O HETATM 174 C5' TPN A 110 26.648 4.865 10.416 1.00 57.08 C HETATM 175 C' TPN A 110 26.383 3.372 10.702 1.00 58.84 C HETATM 176 O1' TPN A 110 26.179 2.572 9.790 1.00 60.40 O HETATM 177 N4' TPN A 110 28.058 5.066 10.026 1.00 54.91 N HETATM 178 C3' TPN A 110 28.995 5.235 11.141 1.00 54.26 C HETATM 179 C2' TPN A 110 28.813 6.617 11.798 1.00 52.53 C HETATM 180 N1' TPN A 110 29.320 7.696 10.967 1.00 51.78 N HETATM 181 N1 TPN A 110 29.824 4.203 6.927 1.00 47.73 N HETATM 182 C6 TPN A 110 29.962 4.968 5.790 1.00 46.29 C HETATM 183 C2 TPN A 110 29.725 2.827 6.849 1.00 47.61 C HETATM 184 O2 TPN A 110 29.591 2.113 7.832 1.00 48.64 O HETATM 185 N3 TPN A 110 29.789 2.314 5.576 1.00 43.78 N HETATM 186 C4 TPN A 110 29.934 3.021 4.400 1.00 44.93 C HETATM 187 O4 TPN A 110 29.980 2.423 3.329 1.00 44.03 O HETATM 188 C5 TPN A 110 30.026 4.462 4.552 1.00 45.96 C HETATM 189 C5M TPN A 110 30.190 5.316 3.335 1.00 42.64 C ATOM 190 N LYS A 111 26.386 2.985 11.973 1.00 59.45 N TER 191 LYS A 111 HETATM 192 O HOH A 1 47.047 11.713 13.884 1.00 41.99 O HETATM 193 O HOH A 4 34.302 4.135 0.878 1.00 44.56 O HETATM 194 O HOH A 6 26.085 2.716 6.440 1.00 55.81 O HETATM 195 O HOH A 8 26.207 0.260 7.955 1.00 43.76 O HETATM 196 O HOH A 9 50.103 9.999 18.467 1.00 39.77 O HETATM 197 O HOH A 11 57.229 -1.992 24.823 1.00 36.25 O HETATM 198 O HOH A 12 55.108 11.466 23.880 1.00 58.87 O HETATM 199 O HOH A 13 59.305 15.214 22.712 1.00 47.79 O HETATM 200 O HOH A 14 44.057 9.576 22.010 1.00 28.60 O HETATM 201 O HOH A 16 43.565 6.259 17.962 1.00 56.44 O HETATM 202 O HOH A 17 40.289 10.944 18.428 1.00 61.66 O HETATM 203 O HOH A 20 47.512 8.315 25.346 1.00 58.16 O HETATM 204 O HOH A 22 41.371 7.802 17.093 1.00 51.37 O HETATM 205 O HOH A 24 27.303 7.944 6.794 1.00 54.63 O HETATM 206 O HOH A 25 37.916 12.054 16.753 1.00 51.53 O HETATM 207 O HOH A 30 54.436 -1.125 29.753 1.00 49.89 O HETATM 208 O HOH A 31 34.359 13.181 12.390 1.00 50.69 O HETATM 209 O HOH A 32 31.533 10.796 4.789 1.00 68.58 O HETATM 210 O HOH A 33 38.475 8.734 15.159 1.00 62.02 O ENDMDL MASTER 8 0 0 0 0 0 0 6 345 2 0 2 END