HEADER PEPTIDE NUCLEIC ACID 14-MAY-99 XXXX TITLE CRYSTAL STRUCTURE OF BACKBONE MODIFIED PNA HEXAMER KEYWDS DOUBLE STRANDED HELIX, P-FORM, RIGHT AND LEFT HANDED HELIX, PEPTIDE KEYWDS 2 NUCLEIC ACID EXPDTA X-RAY DIFFRACTION AUTHOR G.HAIMA,H.RASMUSSEN,G.SCHMIDT,D.K.JENSEN,J.S.KASTRUP,P.W.STAFSHEDE, AUTHOR 2 B.NORDEN,O.BUCHARDT,P.E.NIELSEN JRNL AUTH G.HAIMA,H.RASMUSSEN,G.SCHMIDT,D.K.JENSEN,J.S.KASTRUP, JRNL AUTH 2 P.W.STAFSHEDE,B.NORDEN,O.BUCHARDT,P.E.NIELSEN JRNL TITL PEPTIDE NUCLEIC ACIDS (PNA) DERIVED FROM JRNL TITL 2 N-(N-METHYLAMINOETHYL)GLYCINE. SYNTHESIS, HYBRIDIZATION AND JRNL TITL 3 STRUCTURAL PROPERTIES JRNL REF NEW J.CHEM. V. 23 833 1999 JRNL REFN ISSN 1144-0546 JRNL DOI 10.1039/A902091H REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.RASMUSSEN,J.S.KASTRUP,J.N.NIELSEN,J.M.NIELSEN,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 ISSN 1072-8368 SEQRES 1 A 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 B 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 C 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 D 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 E 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 F 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 G 7 CP1 GPN TP1 APN CP1 GPN LYS SEQRES 1 H 7 CP1 GPN TP1 APN CP1 GPN LYS HETNAM CP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE HETNAM GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE HETNAM TP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE HETNAM APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE FORMUL 1 CP1 16(C11 H17 N5 O4) FORMUL 1 GPN 16(C11 H16 N7 O4 1+) FORMUL 1 TP1 8(C12 H18 N4 O5) FORMUL 1 APN 8(C11 H16 N7 O3 1+) FORMUL 9 HOH *203(H2 O) LINK C' ACP1 A 1 N1'AGPN A 2 1555 1555 1.34 LINK C' BCP1 A 1 N1'BGPN A 2 1555 1555 1.33 LINK C' GPN A 2 N1' TP1 A 3 1555 1555 1.34 LINK C' ATP1 A 3 N1'AAPN A 4 1555 1555 1.34 LINK C' BTP1 A 3 N1'BAPN A 4 1555 1555 1.33 LINK C' APN A 4 N1' CP1 A 5 1555 1555 1.34 LINK C' CP1 A 5 N1' GPN A 6 1555 1555 1.34 LINK C' GPN A 6 N LYS A 7 1555 1555 1.30 LINK C' ACP1 B 1 N1'AGPN B 2 1555 1555 1.34 LINK C' BCP1 B 1 N1'BGPN B 2 1555 1555 1.33 LINK C' GPN B 2 N1' TP1 B 3 1555 1555 1.33 LINK C' ATP1 B 3 N1'AAPN B 4 1555 1555 1.34 LINK C' BTP1 B 3 N1'BAPN B 4 1555 1555 1.34 LINK C' APN B 4 N1' CP1 B 5 1555 1555 1.32 LINK C' CP1 B 5 N1' GPN B 6 1555 1555 1.35 LINK C' GPN B 6 N LYS B 7 1555 1555 1.33 LINK C' ACP1 C 1 N1'AGPN C 2 1555 1555 1.34 LINK C' BCP1 C 1 N1'BGPN C 2 1555 1555 1.35 LINK C' GPN C 2 N1' TP1 C 3 1555 1555 1.34 LINK C' ATP1 C 3 N1'AAPN C 4 1555 1555 1.33 LINK C' BTP1 C 3 N1'BAPN C 4 1555 1555 1.33 LINK C' APN C 4 N1' CP1 C 5 1555 1555 1.34 LINK C' CP1 C 5 N1' GPN C 6 1555 1555 1.34 LINK C' GPN C 6 N LYS C 7 1555 1555 1.33 LINK C' ACP1 D 1 N1'AGPN D 2 1555 1555 1.33 LINK C' BCP1 D 1 N1'BGPN D 2 1555 1555 1.34 LINK C' GPN D 2 N1' TP1 D 3 1555 1555 1.34 LINK C' ATP1 D 3 N1'AAPN D 4 1555 1555 1.34 LINK C' BTP1 D 3 N1'BAPN D 4 1555 1555 1.33 LINK C' APN D 4 N1' CP1 D 5 1555 1555 1.34 LINK C' CP1 D 5 N1' GPN D 6 1555 1555 1.34 LINK C' GPN D 6 N LYS D 7 1555 1555 1.32 LINK C' ACP1 E 1 N1'AGPN E 2 1555 1555 1.34 LINK C' BCP1 E 1 N1'BGPN E 2 1555 1555 1.35 LINK C' GPN E 2 N1' TP1 E 3 1555 1555 1.32 LINK C' ATP1 E 3 N1'AAPN E 4 1555 1555 1.34 LINK C' BTP1 E 3 N1'BAPN E 4 1555 1555 1.33 LINK C' APN E 4 N1' CP1 E 5 1555 1555 1.34 LINK C' CP1 E 5 N1' GPN E 6 1555 1555 1.36 LINK C' GPN E 6 N LYS E 7 1555 1555 1.33 LINK C' ACP1 F 1 N1'AGPN F 2 1555 1555 1.34 LINK C' BCP1 F 1 N1'BGPN F 2 1555 1555 1.34 LINK C' GPN F 2 N1' TP1 F 3 1555 1555 1.34 LINK C' ATP1 F 3 N1'AAPN F 4 1555 1555 1.34 LINK C' BTP1 F 3 N1'BAPN F 4 1555 1555 1.33 LINK C' APN F 4 N1' CP1 F 5 1555 1555 1.33 LINK C' CP1 F 5 N1' GPN F 6 1555 1555 1.35 LINK C' GPN F 6 N LYS F 7 1555 1555 1.32 LINK C' ACP1 G 1 N1'AGPN G 2 1555 1555 1.33 LINK C' BCP1 G 1 N1'BGPN G 2 1555 1555 1.33 LINK C' GPN G 2 N1' TP1 G 3 1555 1555 1.34 LINK C' ATP1 G 3 N1'AAPN G 4 1555 1555 1.33 LINK C' BTP1 G 3 N1'BAPN G 4 1555 1555 1.34 LINK C' APN G 4 N1' CP1 G 5 1555 1555 1.33 LINK C' CP1 G 5 N1' GPN G 6 1555 1555 1.33 LINK C' GPN G 6 N LYS G 7 1555 1555 1.36 LINK C' ACP1 H 1 N1'AGPN H 2 1555 1555 1.33 LINK C' BCP1 H 1 N1'BGPN H 2 1555 1555 1.34 LINK C' GPN H 2 N1' TP1 H 3 1555 1555 1.33 LINK C' ATP1 H 3 N1'AAPN H 4 1555 1555 1.34 LINK C' BTP1 H 3 N1'BAPN H 4 1555 1555 1.33 LINK C' APN H 4 N1' CP1 H 5 1555 1555 1.34 LINK C' CP1 H 5 N1' GPN H 6 1555 1555 1.33 LINK C' GPN H 6 N LYS H 7 1555 1555 1.33 LINK OXT LYS G 7 C5 CP1 E 1 1555 1555 1.91 CRYST1 48.950 31.140 50.390 90.00 110.85 90.00 P 1 21 1 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 0.020429 0.000000 0.007781 0.00000 SCALE2 0.000000 0.032113 0.000000 0.00000 SCALE3 0.000000 0.000000 0.021236 0.00000 MODEL 1 HETATM 1 C8' CP1 G 1 29.881 4.454 -21.574 1.00 28.45 C HETATM 2 C7' CP1 G 1 30.041 5.734 -20.716 1.00 31.39 C HETATM 3 O7' CP1 G 1 29.782 5.685 -19.509 1.00 35.70 O HETATM 4 C5'ACP1 G 1 30.743 8.195 -20.859 0.50 25.16 C HETATM 5 C5'BCP1 G 1 30.623 8.105 -20.637 0.50 20.66 C HETATM 6 C' ACP1 G 1 31.145 8.460 -19.427 0.50 17.03 C HETATM 7 C' BCP1 G 1 31.920 8.080 -19.866 0.50 11.51 C HETATM 8 O1'ACP1 G 1 30.308 8.779 -18.589 0.50 16.40 O HETATM 9 O1'BCP1 G 1 32.882 7.440 -20.290 0.50 6.31 O HETATM 10 N4' CP1 G 1 30.457 6.851 -21.362 1.00 29.60 N HETATM 11 C3' CP1 G 1 30.669 6.911 -22.825 1.00 35.05 C HETATM 12 C2' CP1 G 1 29.317 7.096 -23.589 1.00 41.93 C HETATM 13 N1' CP1 G 1 28.203 7.456 -22.716 1.00 52.81 N HETATM 14 C1' CP1 G 1 27.036 8.250 -23.203 1.00 56.67 C HETATM 15 N1 CP1 G 1 29.581 3.225 -20.829 1.00 25.51 N HETATM 16 C2 CP1 G 1 30.640 2.664 -20.101 1.00 23.41 C HETATM 17 N3 CP1 G 1 30.417 1.542 -19.393 1.00 24.12 N HETATM 18 C4 CP1 G 1 29.207 0.962 -19.395 1.00 29.03 C HETATM 19 C5 CP1 G 1 28.109 1.526 -20.121 1.00 27.66 C HETATM 20 C6 CP1 G 1 28.352 2.649 -20.825 1.00 23.87 C HETATM 21 O2 CP1 G 1 31.761 3.169 -20.087 1.00 24.34 O HETATM 22 N4 CP1 G 1 29.009 -0.147 -18.674 1.00 31.09 N HETATM 23 C8' GPN G 2 31.993 5.181 -17.131 1.00 12.25 C HETATM 24 C7' GPN G 2 32.112 6.243 -16.002 1.00 19.51 C HETATM 25 O7' GPN G 2 31.469 6.102 -14.948 1.00 23.82 O HETATM 26 C5' GPN G 2 33.109 8.212 -14.930 1.00 15.12 C HETATM 27 C' GPN G 2 34.396 7.951 -14.147 1.00 13.73 C HETATM 28 O1' GPN G 2 35.251 7.166 -14.544 1.00 14.40 O HETATM 29 N4' GPN G 2 32.899 7.316 -16.075 1.00 16.15 N HETATM 30 C3'AGPN G 2 33.707 7.612 -17.249 0.50 16.90 C HETATM 31 C3'BGPN G 2 33.679 7.647 -17.260 0.50 14.71 C HETATM 32 C2'AGPN G 2 33.060 8.789 -17.959 0.50 16.58 C HETATM 33 C2'BGPN G 2 33.111 8.909 -17.934 0.50 12.11 C HETATM 34 N1'AGPN G 2 32.458 8.438 -19.224 0.50 13.90 N HETATM 35 N1'BGPN G 2 31.906 8.750 -18.722 0.50 6.86 N HETATM 36 N9 GPN G 2 31.219 4.060 -16.531 1.00 10.86 N HETATM 37 C8 GPN G 2 29.915 3.688 -16.754 1.00 6.06 C HETATM 38 N7 GPN G 2 29.539 2.663 -16.052 1.00 6.68 N HETATM 39 C5 GPN G 2 30.677 2.331 -15.301 1.00 9.61 C HETATM 40 C6 GPN G 2 30.857 1.294 -14.346 1.00 9.50 C HETATM 41 O6 GPN G 2 29.993 0.497 -13.995 1.00 10.17 O HETATM 42 N1 GPN G 2 32.152 1.286 -13.811 1.00 6.71 N HETATM 43 C2 GPN G 2 33.148 2.184 -14.170 1.00 7.34 C HETATM 44 N2 GPN G 2 34.303 2.012 -13.558 1.00 10.65 N HETATM 45 N3 GPN G 2 32.980 3.170 -15.067 1.00 9.44 N HETATM 46 C4 GPN G 2 31.714 3.180 -15.590 1.00 8.32 C HETATM 47 C8' TP1 G 3 33.389 5.217 -11.917 1.00 16.66 C HETATM 48 C7' TP1 G 3 33.429 6.132 -10.693 1.00 15.75 C HETATM 49 O7' TP1 G 3 32.507 6.066 -9.881 1.00 17.56 O HETATM 50 C5'ATP1 G 3 34.423 7.978 -9.465 0.50 20.39 C HETATM 51 C5'BTP1 G 3 34.693 7.643 -9.249 0.50 19.00 C HETATM 52 C' ATP1 G 3 35.348 7.804 -8.279 0.50 22.59 C HETATM 53 C' BTP1 G 3 35.581 6.723 -8.416 0.50 19.60 C HETATM 54 O1'ATP1 G 3 35.782 8.820 -7.738 0.50 25.65 O HETATM 55 O1'BTP1 G 3 35.947 5.614 -8.844 0.50 23.11 O HETATM 56 N4' TP1 G 3 34.461 6.961 -10.506 1.00 17.13 N HETATM 57 C3' TP1 G 3 35.592 7.110 -11.437 1.00 14.64 C HETATM 58 C2' TP1 G 3 35.733 8.490 -12.144 1.00 14.32 C HETATM 59 N1' TP1 G 3 34.611 8.691 -13.057 1.00 17.69 N HETATM 60 C1' TP1 G 3 33.758 9.849 -12.637 1.00 24.15 C HETATM 61 N1 TP1 G 3 32.267 4.293 -11.692 1.00 13.33 N HETATM 62 C6 TP1 G 3 31.030 4.497 -12.218 1.00 11.40 C HETATM 63 C2 TP1 G 3 32.542 3.170 -10.887 1.00 13.14 C HETATM 64 O2 TP1 G 3 33.639 2.947 -10.365 1.00 16.60 O HETATM 65 N3 TP1 G 3 31.468 2.341 -10.637 1.00 15.72 N HETATM 66 C4 TP1 G 3 30.194 2.486 -11.155 1.00 13.96 C HETATM 67 O4 TP1 G 3 29.318 1.664 -10.912 1.00 23.38 O HETATM 68 C5 TP1 G 3 30.015 3.648 -11.983 1.00 11.44 C HETATM 69 C5M TP1 G 3 28.641 3.919 -12.582 1.00 5.86 C HETATM 70 C8' APN G 4 33.711 3.728 -6.829 1.00 14.18 C HETATM 71 C7' APN G 4 33.955 4.527 -5.564 1.00 16.05 C HETATM 72 O7' APN G 4 33.008 4.682 -4.784 1.00 21.08 O HETATM 73 C5' APN G 4 35.380 5.677 -3.927 1.00 16.50 C HETATM 74 C' APN G 4 35.640 4.630 -2.846 1.00 17.99 C HETATM 75 O1' APN G 4 35.837 3.459 -3.164 1.00 19.27 O HETATM 76 N4' APN G 4 35.156 5.045 -5.229 1.00 17.78 N HETATM 77 C3'AAPN G 4 36.362 5.001 -6.066 0.50 17.21 C HETATM 78 C3'BAPN G 4 36.383 5.009 -6.025 0.50 15.90 C HETATM 79 C2'AAPN G 4 36.539 6.381 -6.705 0.50 20.06 C HETATM 80 C2'BAPN G 4 36.797 6.478 -6.312 0.50 17.16 C HETATM 81 N1'AAPN G 4 35.644 6.580 -7.838 0.50 22.30 N HETATM 82 N1'BAPN G 4 35.908 7.197 -7.212 0.50 19.25 N HETATM 83 N9 APN G 4 32.328 3.212 -6.861 1.00 11.47 N HETATM 84 C8 APN G 4 31.298 3.681 -7.609 1.00 7.41 C HETATM 85 N7 APN G 4 30.190 3.038 -7.439 1.00 16.36 N HETATM 86 C5 APN G 4 30.516 2.055 -6.503 1.00 14.96 C HETATM 87 C6 APN G 4 29.775 1.056 -5.905 1.00 12.45 C HETATM 88 N6 APN G 4 28.497 0.878 -6.190 1.00 15.62 N HETATM 89 N1 APN G 4 30.405 0.282 -5.040 1.00 14.39 N HETATM 90 C2 APN G 4 31.677 0.470 -4.757 1.00 12.29 C HETATM 91 N3 APN G 4 32.491 1.369 -5.246 1.00 11.09 N HETATM 92 C4 APN G 4 31.825 2.150 -6.135 1.00 13.50 C HETATM 93 C8' CP1 G 5 32.579 2.747 -1.799 1.00 14.68 C HETATM 94 C7' CP1 G 5 32.604 3.458 -0.446 1.00 14.23 C HETATM 95 O7' CP1 G 5 31.553 3.902 0.030 1.00 14.71 O HETATM 96 C5' CP1 G 5 33.785 4.295 1.514 1.00 17.03 C HETATM 97 C' CP1 G 5 33.733 3.430 2.769 1.00 16.62 C HETATM 98 O1' CP1 G 5 33.691 3.958 3.875 1.00 18.57 O HETATM 99 N4' CP1 G 5 33.752 3.577 0.237 1.00 15.20 N HETATM 100 C3' CP1 G 5 35.036 2.986 -0.204 1.00 13.41 C HETATM 101 C2' CP1 G 5 36.105 4.067 -0.488 1.00 12.64 C HETATM 102 N1' CP1 G 5 35.710 4.984 -1.570 1.00 16.82 N HETATM 103 C1' CP1 G 5 35.716 6.401 -1.111 1.00 14.45 C HETATM 104 N1 CP1 G 5 31.165 2.528 -2.163 1.00 13.10 N HETATM 105 C2 CP1 G 5 30.546 1.387 -1.631 1.00 10.38 C HETATM 106 N3 CP1 G 5 29.249 1.157 -1.909 1.00 10.34 N HETATM 107 C4 CP1 G 5 28.557 1.997 -2.677 1.00 12.78 C HETATM 108 C5 CP1 G 5 29.169 3.167 -3.237 1.00 12.89 C HETATM 109 C6 CP1 G 5 30.470 3.381 -2.946 1.00 12.71 C HETATM 110 O2 CP1 G 5 31.156 0.614 -0.902 1.00 15.33 O HETATM 111 N4 CP1 G 5 27.278 1.732 -2.947 1.00 10.01 N HETATM 112 C8' GPN G 6 30.320 1.381 2.276 1.00 16.68 C HETATM 113 C7' GPN G 6 30.369 2.120 3.603 1.00 15.46 C HETATM 114 O7' GPN G 6 29.506 2.965 3.889 1.00 12.58 O HETATM 115 C5' GPN G 6 31.487 2.416 5.747 1.00 24.22 C HETATM 116 C' GPN G 6 30.379 1.950 6.676 1.00 29.71 C HETATM 117 O1' GPN G 6 29.622 1.021 6.388 1.00 30.19 O HETATM 118 N4' GPN G 6 31.347 1.794 4.446 1.00 18.07 N HETATM 119 C3' GPN G 6 32.291 0.707 4.201 1.00 22.01 C HETATM 120 C2' GPN G 6 33.699 1.244 3.857 1.00 17.84 C HETATM 121 N1' GPN G 6 33.719 2.106 2.691 1.00 17.60 N HETATM 122 N9 GPN G 6 28.969 1.567 1.706 1.00 18.26 N HETATM 123 C8 GPN G 6 28.561 2.577 0.895 1.00 17.33 C HETATM 124 N7 GPN G 6 27.309 2.480 0.545 1.00 18.55 N HETATM 125 C5 GPN G 6 26.854 1.335 1.178 1.00 16.34 C HETATM 126 C6 GPN G 6 25.567 0.746 1.172 1.00 19.00 C HETATM 127 O6 GPN G 6 24.559 1.123 0.576 1.00 25.54 O HETATM 128 N1 GPN G 6 25.521 -0.404 1.918 1.00 13.54 N HETATM 129 C2 GPN G 6 26.562 -0.900 2.632 1.00 12.81 C HETATM 130 N2 GPN G 6 26.301 -2.023 3.291 1.00 21.93 N HETATM 131 N3 GPN G 6 27.793 -0.370 2.630 1.00 17.92 N HETATM 132 C4 GPN G 6 27.862 0.758 1.897 1.00 16.91 C ATOM 133 N LYS G 7 30.291 2.733 7.784 1.00 35.02 N ATOM 134 CA LYS G 7 29.383 2.335 8.864 1.00 41.48 C ATOM 135 C LYS G 7 27.895 2.636 8.708 1.00 45.22 C ATOM 136 O LYS G 7 27.291 3.516 9.264 1.00 49.53 O ATOM 137 CB LYS G 7 29.716 2.852 10.311 1.00 40.22 C ATOM 138 CG LYS G 7 30.979 2.696 11.199 1.00 40.67 C ATOM 139 CD LYS G 7 30.424 3.126 12.572 1.00 47.92 C ATOM 140 CE LYS G 7 31.344 3.608 13.714 1.00 51.57 C ATOM 141 NZ LYS G 7 30.872 4.870 14.226 1.00 52.86 N ATOM 142 OXT LYS G 7 27.192 1.788 7.937 1.00 47.32 O TER 143 LYS G 7 HETATM 144 C8' CP1 H 1 21.389 -4.075 3.898 1.00 27.33 C HETATM 145 C7' CP1 H 1 22.148 -5.330 3.432 1.00 32.67 C HETATM 146 O7' CP1 H 1 22.682 -5.336 2.324 1.00 39.59 O HETATM 147 C5'ACP1 H 1 22.985 -7.626 4.150 0.50 33.49 C HETATM 148 C5'BCP1 H 1 22.916 -7.600 3.873 0.50 31.58 C HETATM 149 C' ACP1 H 1 24.143 -7.898 3.198 0.50 30.83 C HETATM 150 C' BCP1 H 1 24.429 -7.472 3.973 0.50 27.76 C HETATM 151 O1'ACP1 H 1 23.962 -8.309 2.051 0.50 31.99 O HETATM 152 O1'BCP1 H 1 24.954 -6.760 4.828 0.50 26.97 O HETATM 153 N4' CP1 H 1 22.211 -6.393 4.261 1.00 33.38 N HETATM 154 C3' CP1 H 1 21.549 -6.509 5.554 1.00 35.58 C HETATM 155 C2' CP1 H 1 20.046 -6.746 5.396 1.00 45.57 C HETATM 156 N1' CP1 H 1 19.625 -8.062 4.963 1.00 51.22 N HETATM 157 C1' CP1 H 1 18.207 -8.202 4.498 1.00 53.54 C HETATM 158 N1 CP1 H 1 21.532 -2.884 3.035 1.00 23.64 N HETATM 159 C2 CP1 H 1 22.768 -2.230 3.060 1.00 21.63 C HETATM 160 N3 CP1 H 1 22.928 -1.132 2.275 1.00 24.99 N HETATM 161 C4 CP1 H 1 21.938 -0.678 1.487 1.00 21.39 C HETATM 162 C5 CP1 H 1 20.670 -1.322 1.453 1.00 21.36 C HETATM 163 C6 CP1 H 1 20.518 -2.416 2.234 1.00 23.79 C HETATM 164 O2 CP1 H 1 23.690 -2.624 3.771 1.00 19.69 O HETATM 165 N4 CP1 H 1 22.133 0.400 0.733 1.00 19.15 N HETATM 166 C8' GPN H 2 25.854 -4.611 1.743 1.00 19.58 C HETATM 167 C7' GPN H 2 26.735 -5.663 1.028 1.00 23.55 C HETATM 168 O7' GPN H 2 26.854 -5.591 -0.203 1.00 23.76 O HETATM 169 C5' GPN H 2 28.334 -7.505 0.871 1.00 21.88 C HETATM 170 C' GPN H 2 29.789 -7.084 1.025 1.00 20.75 C HETATM 171 O1' GPN H 2 30.172 -6.245 1.848 1.00 22.61 O HETATM 172 N4' GPN H 2 27.422 -6.653 1.607 1.00 22.07 N HETATM 173 C3'AGPN H 2 27.431 -6.942 3.035 0.50 26.24 C HETATM 174 C3'BGPN H 2 27.368 -6.994 3.020 0.50 25.64 C HETATM 175 C2'AGPN H 2 26.567 -8.173 3.123 0.50 28.64 C HETATM 176 C2'BGPN H 2 26.558 -8.296 3.068 0.50 26.60 C HETATM 177 N1'AGPN H 2 25.332 -7.824 3.787 0.50 29.39 N HETATM 178 N1'BGPN H 2 25.109 -8.146 3.038 0.50 25.49 N HETATM 179 N9 GPN H 2 25.531 -3.584 0.713 1.00 17.50 N HETATM 180 C8 GPN H 2 24.345 -3.357 0.063 1.00 12.57 C HETATM 181 N7 GPN H 2 24.419 -2.380 -0.801 1.00 18.28 N HETATM 182 C5 GPN H 2 25.738 -1.935 -0.727 1.00 11.93 C HETATM 183 C6 GPN H 2 26.393 -0.905 -1.443 1.00 14.35 C HETATM 184 O6 GPN H 2 25.928 -0.166 -2.298 1.00 15.38 O HETATM 185 N1 GPN H 2 27.725 -0.781 -1.078 1.00 14.78 N HETATM 186 C2 GPN H 2 28.352 -1.566 -0.122 1.00 12.84 C HETATM 187 N2 GPN H 2 29.637 -1.307 0.114 1.00 13.31 N HETATM 188 N3 GPN H 2 27.738 -2.532 0.554 1.00 12.34 N HETATM 189 C4 GPN H 2 26.435 -2.662 0.195 1.00 14.95 C HETATM 190 C8' TP1 H 3 30.174 -4.546 -1.492 1.00 8.01 C HETATM 191 C7' TP1 H 3 31.059 -5.453 -2.382 1.00 11.34 C HETATM 192 O7' TP1 H 3 30.845 -5.532 -3.590 1.00 11.95 O HETATM 193 C5'ATP1 H 3 32.874 -7.037 -2.642 0.50 7.46 C HETATM 194 C5'BTP1 H 3 33.222 -6.515 -2.620 0.50 15.71 C HETATM 195 C' ATP1 H 3 34.209 -6.586 -3.217 0.50 5.84 C HETATM 196 C' BTP1 H 3 34.280 -5.398 -2.567 0.50 19.18 C HETATM 197 O1'ATP1 H 3 34.743 -7.309 -4.059 0.50 4.13 O HETATM 198 O1'BTP1 H 3 34.159 -4.332 -1.933 0.50 23.06 O HETATM 199 N4' TP1 H 3 32.083 -6.106 -1.845 1.00 12.45 N HETATM 200 C3' TP1 H 3 32.370 -6.101 -0.404 1.00 15.11 C HETATM 201 C2' TP1 H 3 32.030 -7.464 0.211 1.00 20.80 C HETATM 202 N1' TP1 H 3 30.591 -7.707 0.170 1.00 18.48 N HETATM 203 C1' TP1 H 3 30.291 -8.906 -0.697 1.00 9.90 C HETATM 204 N1 TP1 H 3 29.370 -3.742 -2.414 1.00 9.93 N HETATM 205 C6 TP1 H 3 28.086 -4.067 -2.750 1.00 13.88 C HETATM 206 C2 TP1 H 3 29.988 -2.613 -2.973 1.00 10.47 C HETATM 207 O2 TP1 H 3 31.147 -2.270 -2.730 1.00 11.97 O HETATM 208 N3 TP1 H 3 29.222 -1.900 -3.862 1.00 9.78 N HETATM 209 C4 TP1 H 3 27.926 -2.187 -4.242 1.00 13.09 C HETATM 210 O4 TP1 H 3 27.323 -1.494 -5.050 1.00 15.42 O HETATM 211 C5 TP1 H 3 27.380 -3.355 -3.633 1.00 12.58 C HETATM 212 C5M TP1 H 3 25.950 -3.766 -3.967 1.00 18.08 C HETATM 213 C8' APN H 4 33.456 -3.068 -5.404 1.00 2.13 C HETATM 214 C7' APN H 4 34.495 -3.837 -6.212 1.00 7.56 C HETATM 215 O7' APN H 4 34.282 -4.104 -7.388 1.00 9.31 O HETATM 216 C5' APN H 4 36.717 -4.866 -6.440 1.00 14.87 C HETATM 217 C' APN H 4 37.508 -3.835 -7.260 1.00 21.48 C HETATM 218 O1' APN H 4 37.372 -2.637 -7.029 1.00 26.70 O HETATM 219 N4' APN H 4 35.663 -4.199 -5.670 1.00 10.44 N HETATM 220 C3'AAPN H 4 36.017 -3.829 -4.296 0.50 7.74 C HETATM 221 C3'BAPN H 4 36.063 -3.688 -4.357 0.50 12.03 C HETATM 222 C2'AAPN H 4 36.085 -4.994 -3.304 0.50 8.84 C HETATM 223 C2'BAPN H 4 36.488 -4.783 -3.395 0.50 15.12 C HETATM 224 N1'AAPN H 4 34.789 -5.444 -2.815 0.50 7.79 N HETATM 225 N1'BAPN H 4 35.387 -5.705 -3.231 0.50 17.42 N HETATM 226 N9 APN H 4 32.312 -2.729 -6.251 1.00 2.17 N HETATM 227 C8 APN H 4 31.084 -3.300 -6.261 1.00 3.00 C HETATM 228 N7 APN H 4 30.266 -2.778 -7.131 1.00 7.73 N HETATM 229 C5 APN H 4 31.019 -1.778 -7.741 1.00 7.00 C HETATM 230 C6 APN H 4 30.734 -0.865 -8.745 1.00 3.22 C HETATM 231 N6 APN H 4 29.565 -0.794 -9.349 1.00 6.17 N HETATM 232 N1 APN H 4 31.697 -0.040 -9.100 1.00 3.50 N HETATM 233 C2 APN H 4 32.882 -0.092 -8.520 1.00 2.00 C HETATM 234 N3 APN H 4 33.282 -0.883 -7.574 1.00 7.32 N HETATM 235 C4 APN H 4 32.275 -1.732 -7.214 1.00 8.44 C HETATM 236 C8' CP1 H 5 35.603 -2.284 -10.125 1.00 14.40 C HETATM 237 C7' CP1 H 5 36.523 -3.023 -11.116 1.00 19.07 C HETATM 238 O7' CP1 H 5 36.047 -3.584 -12.106 1.00 24.50 O HETATM 239 C5' CP1 H 5 38.725 -3.769 -11.847 1.00 23.69 C HETATM 240 C' CP1 H 5 39.398 -2.918 -12.913 1.00 29.90 C HETATM 241 O1' CP1 H 5 40.036 -3.490 -13.799 1.00 38.93 O HETATM 242 N4' CP1 H 5 37.845 -3.054 -10.939 1.00 23.46 N HETATM 243 C3' CP1 H 5 38.524 -2.339 -9.856 1.00 23.07 C HETATM 244 C2' CP1 H 5 39.259 -3.319 -8.941 1.00 24.28 C HETATM 245 N1' CP1 H 5 38.332 -4.230 -8.241 1.00 27.22 N HETATM 246 C1' CP1 H 5 38.517 -5.636 -8.713 1.00 29.56 C HETATM 247 N1 CP1 H 5 34.256 -2.214 -10.719 1.00 12.27 N HETATM 248 C2 CP1 H 5 34.025 -1.165 -11.624 1.00 10.80 C HETATM 249 N3 CP1 H 5 32.812 -1.082 -12.217 1.00 7.13 N HETATM 250 C4 CP1 H 5 31.862 -1.978 -11.956 1.00 8.42 C HETATM 251 C5 CP1 H 5 32.077 -3.069 -11.057 1.00 10.00 C HETATM 252 C6 CP1 H 5 33.284 -3.141 -10.465 1.00 11.66 C HETATM 253 O2 CP1 H 5 34.880 -0.319 -11.891 1.00 11.24 O HETATM 254 N4 CP1 H 5 30.673 -1.878 -12.544 1.00 9.07 N HETATM 255 C8' GPN H 6 36.243 -1.239 -14.834 1.00 12.37 C HETATM 256 C7' GPN H 6 37.182 -2.003 -15.755 1.00 19.63 C HETATM 257 O7' GPN H 6 36.742 -2.956 -16.426 1.00 15.54 O HETATM 258 C5' GPN H 6 39.406 -2.177 -16.743 1.00 27.94 C HETATM 259 C' GPN H 6 39.033 -1.819 -18.179 1.00 32.67 C HETATM 260 O1' GPN H 6 38.186 -0.973 -18.519 1.00 35.90 O HETATM 261 N4' GPN H 6 38.469 -1.587 -15.816 1.00 24.26 N HETATM 262 C3' GPN H 6 39.017 -0.441 -15.061 1.00 29.30 C HETATM 263 C2' GPN H 6 40.009 -0.863 -13.962 1.00 30.57 C HETATM 264 N1' GPN H 6 39.378 -1.589 -12.872 1.00 28.08 N HETATM 265 N9 GPN H 6 34.852 -1.563 -15.200 1.00 5.33 N HETATM 266 C8 GPN H 6 34.119 -2.595 -14.709 1.00 3.67 C HETATM 267 N7 GPN H 6 32.918 -2.620 -15.201 1.00 4.56 N HETATM 268 C5 GPN H 6 32.859 -1.548 -16.076 1.00 2.41 C HETATM 269 C6 GPN H 6 31.792 -1.102 -16.881 1.00 8.90 C HETATM 270 O6 GPN H 6 30.656 -1.573 -17.010 1.00 7.38 O HETATM 271 N1 GPN H 6 32.138 0.010 -17.597 1.00 10.19 N HETATM 272 C2 GPN H 6 33.356 0.637 -17.553 1.00 10.28 C HETATM 273 N2 GPN H 6 33.441 1.702 -18.339 1.00 6.94 N HETATM 274 N3 GPN H 6 34.367 0.210 -16.788 1.00 6.89 N HETATM 275 C4 GPN H 6 34.048 -0.873 -16.069 1.00 2.00 C ATOM 276 N LYS H 7 39.704 -2.613 -19.000 1.00 35.31 N ATOM 277 CA LYS H 7 39.736 -2.616 -20.450 1.00 41.83 C ATOM 278 C LYS H 7 38.342 -3.035 -20.837 1.00 41.34 C ATOM 279 O LYS H 7 37.890 -4.114 -20.473 1.00 42.97 O ATOM 280 CB LYS H 7 40.745 -3.656 -20.719 1.00 42.65 C ATOM 281 CG LYS H 7 41.724 -3.333 -21.817 1.00 49.06 C ATOM 282 CD LYS H 7 41.343 -3.836 -23.198 1.00 53.32 C ATOM 283 CE LYS H 7 42.376 -3.136 -24.097 1.00 57.97 C ATOM 284 NZ LYS H 7 42.734 -3.827 -25.331 1.00 55.62 N ATOM 285 OXT LYS H 7 37.669 -2.189 -21.616 1.00 44.01 O TER 286 LYS H 7 HETATM 287 O HOH G 115 37.534 0.525 -5.144 1.00 12.15 O HETATM 288 O HOH G 124 28.201 7.013 -14.905 1.00 41.56 O HETATM 289 O HOH G 130 27.017 0.186 -13.397 1.00 48.60 O HETATM 290 O HOH G 133 31.041 5.014 8.047 1.00 17.96 O HETATM 291 O HOH G 150 28.188 11.068 -19.434 1.00 56.10 O HETATM 292 O HOH G 157 28.991 -1.023 4.317 1.00 34.27 O HETATM 293 O HOH G 159 32.582 6.417 4.933 1.00 11.29 O HETATM 294 O HOH G 169 27.522 4.357 -7.540 1.00 49.29 O HETATM 295 O HOH G 176 38.543 2.337 -2.584 1.00 34.15 O HETATM 296 O HOH G 177 33.606 -0.001 0.781 1.00 34.71 O HETATM 297 O HOH G 184 26.280 -1.743 -19.790 1.00 27.42 O HETATM 298 O HOH G 206 33.618 0.278 7.284 1.00 58.86 O HETATM 299 O HOH G 210 37.520 0.938 -0.535 1.00 11.06 O HETATM 300 O HOH G 242 35.746 -0.066 -2.960 1.00 66.99 O HETATM 301 O HOH G 245 31.816 6.918 -25.966 1.00 41.23 O HETATM 302 O HOH G 253 34.271 4.337 -21.152 1.00 52.28 O HETATM 303 O HOH G 262 37.267 -2.216 0.650 1.00 44.27 O HETATM 304 O HOH G 263 36.749 3.796 -10.738 1.00 41.82 O HETATM 305 O HOH G 266 31.810 6.920 10.356 1.00 32.68 O HETATM 306 O HOH G 277 35.385 4.757 -15.753 1.00 4.52 O HETATM 307 O HOH G 283 37.502 -4.227 2.910 1.00 83.25 O HETATM 308 O HOH G 285 29.003 6.934 -26.523 1.00 64.18 O HETATM 309 O HOH G 288 38.483 5.266 -9.234 1.00 65.10 O HETATM 310 O HOH G 292 25.250 5.925 -10.189 1.00 50.66 O HETATM 311 O HOH H 117 35.491 4.068 -18.615 1.00 22.56 O HETATM 312 O HOH H 120 22.886 -10.697 4.612 1.00 12.84 O HETATM 313 O HOH H 126 28.925 -3.555 2.324 1.00 49.07 O HETATM 314 O HOH H 127 31.396 -3.096 3.947 1.00 21.64 O HETATM 315 O HOH H 136 32.006 -2.348 1.361 1.00 22.47 O HETATM 316 O HOH H 140 29.027 -4.058 -11.631 1.00 46.37 O HETATM 317 O HOH H 144 23.298 2.061 -2.527 1.00 66.43 O HETATM 318 O HOH H 147 27.326 -7.020 6.208 1.00 42.02 O HETATM 319 O HOH H 163 41.666 -5.413 -16.593 1.00 26.50 O HETATM 320 O HOH H 164 22.647 -10.517 1.287 1.00 44.35 O HETATM 321 O HOH H 166 22.287 4.271 -4.936 1.00 25.08 O HETATM 322 O HOH H 179 37.045 0.634 -11.118 1.00 15.66 O HETATM 323 O HOH H 182 28.625 -2.707 -14.836 1.00 63.99 O HETATM 324 O HOH H 194 30.891 -7.257 3.624 1.00 41.09 O HETATM 325 O HOH H 213 21.554 3.992 -0.951 1.00 31.27 O HETATM 326 O HOH H 214 23.018 1.560 -6.966 1.00 41.37 O HETATM 327 O HOH H 232 19.232 5.466 -2.662 1.00 31.57 O HETATM 328 O HOH H 236 37.248 -9.213 -3.006 1.00 53.41 O HETATM 329 O HOH H 237 25.092 -4.421 7.651 1.00 27.92 O HETATM 330 O HOH H 249 24.636 -9.109 -0.087 1.00 64.62 O HETATM 331 O HOH H 251 24.706 1.204 -9.759 1.00 40.73 O HETATM 332 O HOH H 269 22.737 -6.237 7.559 1.00 46.64 O HETATM 333 O HOH H 272 20.972 -8.524 0.294 1.00 59.33 O HETATM 334 O HOH H 274 37.809 2.348 -20.123 1.00 47.03 O HETATM 335 O HOH H 282 38.928 0.927 -9.108 1.00 62.92 O HETATM 336 O HOH H 284 40.094 -9.350 -2.772 1.00 75.08 O HETATM 337 O HOH H 286 34.053 -5.308 2.786 1.00 82.19 O HETATM 338 O HOH H 289 29.241 -4.690 4.868 1.00 42.24 O HETATM 339 O HOH H 299 36.195 -7.343 -0.117 1.00 64.48 O HETATM 340 O HOH H 301 42.679 -1.366 -10.668 1.00 39.50 O ENDMDL MASTER 28 0 0 0 0 0 0 6 314 2 0 8 END