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 A 1 -14.222 20.543 43.599 1.00 20.55 C HETATM 2 C7' CP1 A 1 -14.913 21.807 44.119 1.00 26.38 C HETATM 3 O7' CP1 A 1 -15.518 21.762 45.189 1.00 28.60 O HETATM 4 C5'ACP1 A 1 -15.406 24.250 43.800 0.50 30.46 C HETATM 5 C5'BCP1 A 1 -15.571 24.145 43.802 0.50 27.42 C HETATM 6 C' ACP1 A 1 -16.858 24.506 44.233 0.50 31.28 C HETATM 7 C' BCP1 A 1 -17.032 24.115 43.373 0.50 26.17 C HETATM 8 O1'ACP1 A 1 -17.054 24.962 45.361 0.50 32.47 O HETATM 9 O1'BCP1 A 1 -17.408 23.577 42.329 0.50 22.29 O HETATM 10 N4' CP1 A 1 -14.866 22.948 43.397 1.00 29.76 N HETATM 11 C3' CP1 A 1 -14.264 23.098 42.081 1.00 35.84 C HETATM 12 C2' CP1 A 1 -12.732 22.999 42.095 1.00 49.58 C HETATM 13 N1' CP1 A 1 -12.347 22.176 40.950 1.00 54.68 N HETATM 14 C1' CP1 A 1 -10.955 22.208 40.411 1.00 56.40 C HETATM 15 N1 CP1 A 1 -14.380 19.330 44.424 1.00 14.26 N HETATM 16 C2 CP1 A 1 -15.628 18.702 44.379 1.00 11.92 C HETATM 17 N3 CP1 A 1 -15.809 17.599 45.127 1.00 11.06 N HETATM 18 C4 CP1 A 1 -14.850 17.105 45.893 1.00 11.20 C HETATM 19 C5 CP1 A 1 -13.577 17.723 45.976 1.00 11.49 C HETATM 20 C6 CP1 A 1 -13.392 18.831 45.225 1.00 13.40 C HETATM 21 O2 CP1 A 1 -16.557 19.115 43.680 1.00 17.42 O HETATM 22 N4 CP1 A 1 -15.090 16.027 46.620 1.00 16.85 N HETATM 23 C8' GPN A 2 -18.961 21.308 45.473 1.00 19.34 C HETATM 24 C7' GPN A 2 -19.682 22.424 46.232 1.00 19.75 C HETATM 25 O7' GPN A 2 -19.805 22.368 47.461 1.00 16.58 O HETATM 26 C5' GPN A 2 -20.957 24.504 46.234 1.00 18.06 C HETATM 27 C' GPN A 2 -22.441 24.172 46.317 1.00 15.69 C HETATM 28 O1' GPN A 2 -22.947 23.352 45.555 1.00 19.75 O HETATM 29 N4' GPN A 2 -20.215 23.459 45.575 1.00 21.65 N HETATM 30 C3'AGPN A 2 -20.198 23.588 44.121 0.50 26.29 C HETATM 31 C3'BGPN A 2 -20.129 23.660 44.136 0.50 24.99 C HETATM 32 C2'AGPN A 2 -19.248 24.707 43.765 0.50 27.25 C HETATM 33 C2'BGPN A 2 -19.264 24.892 43.940 0.50 23.36 C HETATM 34 N1'AGPN A 2 -17.898 24.263 43.430 0.50 28.42 N HETATM 35 N1'BGPN A 2 -17.864 24.678 44.249 0.50 23.82 N HETATM 36 N9 GPN A 2 -18.739 20.164 46.362 1.00 22.59 N HETATM 37 C8 GPN A 2 -17.575 19.782 46.964 1.00 17.02 C HETATM 38 N7 GPN A 2 -17.711 18.718 47.700 1.00 20.62 N HETATM 39 C5 GPN A 2 -19.057 18.386 47.590 1.00 15.97 C HETATM 40 C6 GPN A 2 -19.767 17.332 48.182 1.00 18.16 C HETATM 41 O6 GPN A 2 -19.316 16.479 48.930 1.00 19.22 O HETATM 42 N1 GPN A 2 -21.102 17.337 47.840 1.00 19.06 N HETATM 43 C2 GPN A 2 -21.696 18.262 47.009 1.00 22.33 C HETATM 44 N2 GPN A 2 -23.011 18.140 46.773 1.00 20.92 N HETATM 45 N3 GPN A 2 -21.016 19.256 46.437 1.00 21.05 N HETATM 46 C4 GPN A 2 -19.706 19.261 46.778 1.00 20.42 C HETATM 47 C8' TP1 A 3 -23.318 21.339 48.710 1.00 13.58 C HETATM 48 C7' TP1 A 3 -24.095 22.268 49.656 1.00 15.37 C HETATM 49 O7' TP1 A 3 -23.975 22.120 50.885 1.00 11.26 O HETATM 50 C5'ATP1 A 3 -25.595 24.162 50.027 0.50 11.41 C HETATM 51 C5'BTP1 A 3 -25.816 23.994 49.975 0.50 14.80 C HETATM 52 C' ATP1 A 3 -26.959 23.832 50.630 0.50 15.24 C HETATM 53 C' BTP1 A 3 -27.174 23.303 50.006 0.50 19.44 C HETATM 54 O1'ATP1 A 3 -27.363 24.475 51.608 0.50 16.38 O HETATM 55 O1'BTP1 A 3 -27.450 22.443 49.163 0.50 25.25 O HETATM 56 N4' TP1 A 3 -24.925 23.207 49.144 1.00 12.47 N HETATM 57 C3' TP1 A 3 -25.137 23.453 47.703 1.00 14.18 C HETATM 58 C2' TP1 A 3 -24.610 24.830 47.260 1.00 13.49 C HETATM 59 N1' TP1 A 3 -23.168 24.806 47.246 1.00 9.39 N HETATM 60 C1' TP1 A 3 -22.687 25.638 48.378 1.00 16.17 C HETATM 61 N1 TP1 A 3 -22.498 20.410 49.517 1.00 19.81 N HETATM 62 C6 TP1 A 3 -21.174 20.612 49.784 1.00 19.86 C HETATM 63 C2 TP1 A 3 -23.161 19.284 50.045 1.00 21.23 C HETATM 64 O2 TP1 A 3 -24.355 19.051 49.853 1.00 27.34 O HETATM 65 N3 TP1 A 3 -22.411 18.430 50.825 1.00 20.25 N HETATM 66 C4 TP1 A 3 -21.073 18.589 51.126 1.00 22.65 C HETATM 67 O4 TP1 A 3 -20.498 17.764 51.825 1.00 28.30 O HETATM 68 C5 TP1 A 3 -20.469 19.766 50.548 1.00 18.10 C HETATM 69 C5M TP1 A 3 -19.001 20.058 50.796 1.00 13.57 C HETATM 70 C8' APN A 4 -26.682 20.083 52.292 1.00 17.16 C HETATM 71 C7' APN A 4 -27.639 20.884 53.170 1.00 19.91 C HETATM 72 O7' APN A 4 -27.366 21.088 54.362 1.00 21.93 O HETATM 73 C5' APN A 4 -29.781 22.010 53.545 1.00 16.27 C HETATM 74 C' APN A 4 -30.842 21.030 54.058 1.00 16.07 C HETATM 75 O1' APN A 4 -30.956 19.900 53.590 1.00 11.00 O HETATM 76 N4' APN A 4 -28.797 21.373 52.692 1.00 20.48 N HETATM 77 C3'AAPN A 4 -29.210 21.197 51.297 0.50 17.65 C HETATM 78 C3'BAPN A 4 -29.240 21.395 51.307 0.50 18.73 C HETATM 79 C2'AAPN A 4 -29.044 22.516 50.521 0.50 19.73 C HETATM 80 C2'BAPN A 4 -29.362 22.912 50.941 0.50 21.71 C HETATM 81 N1'AAPN A 4 -27.685 22.845 50.093 0.50 17.42 N HETATM 82 N1'BAPN A 4 -28.071 23.601 50.944 0.50 21.96 N HETATM 83 N9 APN A 4 -25.603 19.504 53.107 1.00 17.19 N HETATM 84 C8 APN A 4 -24.303 19.907 53.149 1.00 13.06 C HETATM 85 N7 APN A 4 -23.578 19.200 53.958 1.00 21.53 N HETATM 86 C5 APN A 4 -24.456 18.258 54.507 1.00 17.96 C HETATM 87 C6 APN A 4 -24.288 17.222 55.447 1.00 15.93 C HETATM 88 N6 APN A 4 -23.111 16.961 56.014 1.00 15.43 N HETATM 89 N1 APN A 4 -25.364 16.494 55.760 1.00 14.79 N HETATM 90 C2 APN A 4 -26.533 16.768 55.194 1.00 13.37 C HETATM 91 N3 APN A 4 -26.820 17.702 54.299 1.00 17.30 N HETATM 92 C4 APN A 4 -25.708 18.434 53.991 1.00 20.51 C HETATM 93 C8' CP1 A 5 -29.369 18.793 56.893 1.00 20.58 C HETATM 94 C7' CP1 A 5 -30.286 19.572 57.841 1.00 22.67 C HETATM 95 O7' CP1 A 5 -29.864 19.969 58.930 1.00 23.38 O HETATM 96 C5' CP1 A 5 -32.406 20.605 58.416 1.00 31.27 C HETATM 97 C' CP1 A 5 -33.046 19.848 59.559 1.00 37.75 C HETATM 98 O1' CP1 A 5 -33.485 20.526 60.484 1.00 43.61 O HETATM 99 N4' CP1 A 5 -31.557 19.828 57.533 1.00 24.64 N HETATM 100 C3' CP1 A 5 -32.229 19.364 56.342 1.00 17.80 C HETATM 101 C2' CP1 A 5 -32.752 20.573 55.545 1.00 17.42 C HETATM 102 N1' CP1 A 5 -31.653 21.393 55.054 1.00 13.51 N HETATM 103 C1' CP1 A 5 -31.677 22.721 55.698 1.00 6.36 C HETATM 104 N1 CP1 A 5 -28.000 18.699 57.440 1.00 18.30 N HETATM 105 C2 CP1 A 5 -27.752 17.636 58.317 1.00 23.74 C HETATM 106 N3 CP1 A 5 -26.516 17.517 58.876 1.00 21.32 N HETATM 107 C4 CP1 A 5 -25.541 18.392 58.594 1.00 20.16 C HETATM 108 C5 CP1 A 5 -25.769 19.493 57.709 1.00 19.43 C HETATM 109 C6 CP1 A 5 -27.003 19.597 57.160 1.00 21.66 C HETATM 110 O2 CP1 A 5 -28.628 16.820 58.607 1.00 23.37 O HETATM 111 N4 CP1 A 5 -24.352 18.238 59.149 1.00 18.53 N HETATM 112 C8' GPN A 6 -29.971 17.766 61.468 1.00 30.98 C HETATM 113 C7' GPN A 6 -30.993 18.352 62.450 1.00 36.62 C HETATM 114 O7' GPN A 6 -30.575 19.114 63.345 1.00 35.60 O HETATM 115 C5' GPN A 6 -33.217 18.453 63.462 1.00 40.78 C HETATM 116 C' GPN A 6 -32.990 17.647 64.751 1.00 45.50 C HETATM 117 O1' GPN A 6 -32.393 16.564 64.874 1.00 44.55 O HETATM 118 N4' GPN A 6 -32.319 18.036 62.445 1.00 37.06 N HETATM 119 C3' GPN A 6 -33.193 17.172 61.646 1.00 39.58 C HETATM 120 C2' GPN A 6 -33.998 17.965 60.638 1.00 37.68 C HETATM 121 N1' GPN A 6 -33.132 18.516 59.616 1.00 34.90 N HETATM 122 N9 GPN A 6 -28.576 18.043 61.930 1.00 24.54 N HETATM 123 C8 GPN A 6 -27.756 19.039 61.503 1.00 20.79 C HETATM 124 N7 GPN A 6 -26.592 19.032 62.089 1.00 23.71 N HETATM 125 C5 GPN A 6 -26.648 17.955 62.965 1.00 20.54 C HETATM 126 C6 GPN A 6 -25.668 17.469 63.871 1.00 20.37 C HETATM 127 O6 GPN A 6 -24.536 17.903 64.071 1.00 24.93 O HETATM 128 N1 GPN A 6 -26.121 16.372 64.583 1.00 17.75 N HETATM 129 C2 GPN A 6 -27.367 15.802 64.432 1.00 20.69 C HETATM 130 N2 GPN A 6 -27.629 14.754 65.202 1.00 17.25 N HETATM 131 N3 GPN A 6 -28.292 16.259 63.579 1.00 22.70 N HETATM 132 C4 GPN A 6 -27.860 17.335 62.874 1.00 21.32 C ATOM 133 N LYS A 7 -33.499 18.446 65.645 1.00 51.85 N ATOM 134 CA LYS A 7 -33.733 18.399 67.077 1.00 56.02 C ATOM 135 C LYS A 7 -32.749 18.236 68.184 1.00 56.99 C ATOM 136 O LYS A 7 -32.306 17.227 68.684 1.00 56.51 O ATOM 137 CB LYS A 7 -34.921 17.399 67.332 1.00 59.37 C ATOM 138 CG LYS A 7 -35.955 18.009 66.366 1.00 63.49 C ATOM 139 CD LYS A 7 -37.343 18.505 66.625 1.00 65.56 C ATOM 140 CE LYS A 7 -37.813 18.905 65.220 1.00 66.74 C ATOM 141 NZ LYS A 7 -37.637 17.829 64.244 1.00 69.24 N ATOM 142 OXT LYS A 7 -32.563 19.512 68.569 1.00 58.38 O TER 143 LYS A 7 HETATM 144 C8' CP1 B 1 -23.906 12.510 68.578 1.00 23.85 C HETATM 145 C7' CP1 B 1 -24.063 11.237 67.701 1.00 28.04 C HETATM 146 O7' CP1 B 1 -23.826 11.288 66.487 1.00 22.72 O HETATM 147 C5'ACP1 B 1 -24.520 8.794 67.661 0.50 29.94 C HETATM 148 C5'BCP1 B 1 -24.686 8.883 67.558 0.50 29.66 C HETATM 149 C' ACP1 B 1 -25.387 8.506 66.431 0.50 27.87 C HETATM 150 C' BCP1 B 1 -26.101 8.809 67.004 0.50 27.81 C HETATM 151 O1'ACP1 B 1 -24.842 7.966 65.466 0.50 29.99 O HETATM 152 O1'BCP1 B 1 -27.079 9.049 67.713 0.50 29.70 O HETATM 153 N4' CP1 B 1 -24.446 10.106 68.314 1.00 29.04 N HETATM 154 C3' CP1 B 1 -24.493 10.066 69.798 1.00 32.83 C HETATM 155 C2' CP1 B 1 -25.568 9.192 70.464 1.00 36.69 C HETATM 156 N1' CP1 B 1 -26.496 10.014 71.233 1.00 39.54 N HETATM 157 C1' CP1 B 1 -26.072 10.868 72.393 1.00 38.90 C HETATM 158 N1 CP1 B 1 -23.473 13.710 67.834 1.00 19.30 N HETATM 159 C2 CP1 B 1 -24.445 14.320 67.025 1.00 16.89 C HETATM 160 N3 CP1 B 1 -24.091 15.407 66.311 1.00 20.30 N HETATM 161 C4 CP1 B 1 -22.842 15.894 66.366 1.00 21.05 C HETATM 162 C5 CP1 B 1 -21.836 15.289 67.186 1.00 19.90 C HETATM 163 C6 CP1 B 1 -22.197 14.205 67.897 1.00 16.18 C HETATM 164 O2 CP1 B 1 -25.605 13.917 66.926 1.00 17.99 O HETATM 165 N4 CP1 B 1 -22.533 16.971 65.641 1.00 20.52 N HETATM 166 C8' GPN B 2 -26.135 11.654 63.999 1.00 14.67 C HETATM 167 C7' GPN B 2 -26.154 10.531 62.963 1.00 19.52 C HETATM 168 O7' GPN B 2 -25.448 10.583 61.947 1.00 18.62 O HETATM 169 C5' GPN B 2 -27.090 8.409 62.177 1.00 19.81 C HETATM 170 C' GPN B 2 -28.117 8.736 61.104 1.00 23.22 C HETATM 171 O1' GPN B 2 -29.036 9.537 61.324 1.00 27.14 O HETATM 172 N4' GPN B 2 -26.978 9.497 63.147 1.00 23.97 N HETATM 173 C3'AGPN B 2 -27.916 9.433 64.281 0.50 24.74 C HETATM 174 C3'BGPN B 2 -27.915 9.427 64.271 0.50 25.01 C HETATM 175 C2'AGPN B 2 -27.520 8.333 65.257 0.50 25.26 C HETATM 176 C2'BGPN B 2 -27.506 8.253 65.129 0.50 25.65 C HETATM 177 N1'AGPN B 2 -26.697 8.770 66.380 0.50 27.12 N HETATM 178 N1'BGPN B 2 -26.205 8.452 65.729 0.50 28.06 N HETATM 179 N9 GPN B 2 -25.373 12.794 63.469 1.00 15.37 N HETATM 180 C8 GPN B 2 -24.110 13.192 63.809 1.00 9.68 C HETATM 181 N7 GPN B 2 -23.716 14.229 63.155 1.00 10.96 N HETATM 182 C5 GPN B 2 -24.804 14.567 62.327 1.00 14.09 C HETATM 183 C6 GPN B 2 -24.954 15.614 61.372 1.00 13.36 C HETATM 184 O6 GPN B 2 -24.142 16.474 61.076 1.00 18.90 O HETATM 185 N1 GPN B 2 -26.180 15.607 60.743 1.00 10.27 N HETATM 186 C2 GPN B 2 -27.161 14.684 60.983 1.00 12.54 C HETATM 187 N2 GPN B 2 -28.267 14.838 60.270 1.00 9.68 N HETATM 188 N3 GPN B 2 -27.044 13.686 61.871 1.00 14.67 N HETATM 189 C4 GPN B 2 -25.830 13.687 62.504 1.00 14.34 C HETATM 190 C8' TP1 B 3 -27.170 11.540 58.676 1.00 16.87 C HETATM 191 C7' TP1 B 3 -27.146 10.622 57.435 1.00 19.42 C HETATM 192 O7' TP1 B 3 -26.258 10.747 56.595 1.00 17.92 O HETATM 193 C5'ATP1 B 3 -28.240 8.770 56.182 0.50 16.76 C HETATM 194 C5'BTP1 B 3 -28.528 9.137 56.024 0.50 21.29 C HETATM 195 C' ATP1 B 3 -28.849 9.187 54.834 0.50 15.35 C HETATM 196 C' BTP1 B 3 -29.513 10.046 55.259 0.50 23.58 C HETATM 197 O1'ATP1 B 3 -28.434 8.640 53.822 0.50 11.00 O HETATM 198 O1'BTP1 B 3 -30.086 11.043 55.744 0.50 22.80 O HETATM 199 N4' TP1 B 3 -28.141 9.726 57.288 1.00 21.73 N HETATM 200 C3' TP1 B 3 -29.184 9.515 58.295 1.00 17.68 C HETATM 201 C2' TP1 B 3 -29.028 8.131 58.967 1.00 19.41 C HETATM 202 N1' TP1 B 3 -27.925 8.145 59.924 1.00 16.25 N HETATM 203 C1' TP1 B 3 -26.669 7.445 59.449 1.00 2.00 C HETATM 204 N1 TP1 B 3 -26.035 12.481 58.611 1.00 17.48 N HETATM 205 C6 TP1 B 3 -24.876 12.286 59.313 1.00 14.44 C HETATM 206 C2 TP1 B 3 -26.189 13.582 57.745 1.00 16.10 C HETATM 207 O2 TP1 B 3 -27.223 13.777 57.086 1.00 17.54 O HETATM 208 N3 TP1 B 3 -25.097 14.443 57.656 1.00 17.36 N HETATM 209 C4 TP1 B 3 -23.903 14.303 58.342 1.00 18.79 C HETATM 210 O4 TP1 B 3 -22.994 15.116 58.209 1.00 22.51 O HETATM 211 C5 TP1 B 3 -23.844 13.135 59.206 1.00 17.78 C HETATM 212 C5M TP1 B 3 -22.586 12.877 60.007 1.00 14.92 C HETATM 213 C8' APN B 4 -27.256 12.714 53.738 1.00 15.06 C HETATM 214 C7' APN B 4 -27.378 11.895 52.465 1.00 14.69 C HETATM 215 O7' APN B 4 -26.367 11.672 51.785 1.00 13.59 O HETATM 216 C5' APN B 4 -28.695 10.757 50.766 1.00 17.25 C HETATM 217 C' APN B 4 -29.132 11.721 49.672 1.00 17.97 C HETATM 218 O1' APN B 4 -29.562 12.852 49.936 1.00 17.57 O HETATM 219 N4' APN B 4 -28.565 11.441 52.047 1.00 17.25 N HETATM 220 C3'AAPN B 4 -29.829 11.700 52.758 0.50 16.70 C HETATM 221 C3'BAPN B 4 -29.845 11.707 52.718 0.50 17.80 C HETATM 222 C2'AAPN B 4 -30.396 10.425 53.394 0.50 19.50 C HETATM 223 C2'BAPN B 4 -30.515 10.367 53.050 0.50 22.02 C HETATM 224 N1'AAPN B 4 -29.812 10.108 54.698 0.50 18.79 N HETATM 225 N1'BAPN B 4 -29.687 9.640 53.997 0.50 21.70 N HETATM 226 N9 APN B 4 -25.923 13.321 53.842 1.00 14.06 N HETATM 227 C8 APN B 4 -24.943 12.945 54.682 1.00 12.77 C HETATM 228 N7 APN B 4 -23.865 13.650 54.567 1.00 19.95 N HETATM 229 C5 APN B 4 -24.151 14.579 53.564 1.00 14.66 C HETATM 230 C6 APN B 4 -23.410 15.622 52.980 1.00 11.91 C HETATM 231 N6 APN B 4 -22.160 15.914 53.321 1.00 12.27 N HETATM 232 N1 APN B 4 -23.996 16.340 52.028 1.00 11.14 N HETATM 233 C2 APN B 4 -25.235 16.044 51.664 1.00 11.48 C HETATM 234 N3 APN B 4 -26.036 15.102 52.127 1.00 14.44 N HETATM 235 C4 APN B 4 -25.418 14.388 53.107 1.00 15.91 C HETATM 236 C8' CP1 B 5 -26.187 13.963 48.526 1.00 17.72 C HETATM 237 C7' CP1 B 5 -26.214 13.155 47.208 1.00 15.21 C HETATM 238 O7' CP1 B 5 -25.165 12.772 46.681 1.00 17.93 O HETATM 239 C5' CP1 B 5 -27.380 12.103 45.368 1.00 21.82 C HETATM 240 C' CP1 B 5 -27.071 12.872 44.088 1.00 23.70 C HETATM 241 O1' CP1 B 5 -26.796 12.235 43.066 1.00 25.02 O HETATM 242 N4' CP1 B 5 -27.370 12.884 46.597 1.00 17.33 N HETATM 243 C3' CP1 B 5 -28.716 13.337 47.044 1.00 10.52 C HETATM 244 C2' CP1 B 5 -29.610 12.079 47.331 1.00 11.74 C HETATM 245 N1' CP1 B 5 -29.060 11.276 48.433 1.00 14.18 N HETATM 246 C1' CP1 B 5 -28.551 9.935 47.993 1.00 12.34 C HETATM 247 N1 CP1 B 5 -24.798 14.068 49.033 1.00 15.99 N HETATM 248 C2 CP1 B 5 -24.042 15.141 48.542 1.00 13.85 C HETATM 249 N3 CP1 B 5 -22.756 15.270 48.956 1.00 11.32 N HETATM 250 C4 CP1 B 5 -22.207 14.392 49.810 1.00 14.20 C HETATM 251 C5 CP1 B 5 -22.963 13.302 50.321 1.00 10.66 C HETATM 252 C6 CP1 B 5 -24.242 13.183 49.906 1.00 10.83 C HETATM 253 O2 CP1 B 5 -24.527 15.937 47.746 1.00 14.87 O HETATM 254 N4 CP1 B 5 -20.942 14.524 50.198 1.00 12.00 N HETATM 255 C8' GPN B 6 -23.546 14.970 44.722 1.00 15.92 C HETATM 256 C7' GPN B 6 -23.583 14.377 43.292 1.00 21.08 C HETATM 257 O7' GPN B 6 -22.699 13.595 42.902 1.00 19.12 O HETATM 258 C5' GPN B 6 -24.644 14.279 41.102 1.00 23.37 C HETATM 259 C' GPN B 6 -23.585 14.987 40.263 1.00 29.48 C HETATM 260 O1' GPN B 6 -23.096 16.090 40.567 1.00 30.10 O HETATM 261 N4' GPN B 6 -24.565 14.749 42.461 1.00 18.96 N HETATM 262 C3' GPN B 6 -25.541 15.771 42.847 1.00 15.15 C HETATM 263 C2' GPN B 6 -26.914 15.140 43.070 1.00 19.20 C HETATM 264 N1' GPN B 6 -27.046 14.218 44.190 1.00 21.74 N HETATM 265 N9 GPN B 6 -22.213 14.721 45.307 1.00 5.97 N HETATM 266 C8 GPN B 6 -21.886 13.734 46.167 1.00 8.92 C HETATM 267 N7 GPN B 6 -20.635 13.741 46.511 1.00 10.74 N HETATM 268 C5 GPN B 6 -20.094 14.810 45.825 1.00 11.20 C HETATM 269 C6 GPN B 6 -18.757 15.303 45.796 1.00 10.23 C HETATM 270 O6 GPN B 6 -17.773 14.892 46.388 1.00 10.49 O HETATM 271 N1 GPN B 6 -18.625 16.390 44.964 1.00 7.39 N HETATM 272 C2 GPN B 6 -19.649 16.944 44.253 1.00 5.80 C HETATM 273 N2 GPN B 6 -19.319 17.986 43.505 1.00 12.35 N HETATM 274 N3 GPN B 6 -20.899 16.494 44.279 1.00 7.12 N HETATM 275 C4 GPN B 6 -21.059 15.427 45.086 1.00 6.94 C ATOM 276 N LYS B 7 -23.347 14.217 39.208 1.00 33.82 N ATOM 277 CA LYS B 7 -22.486 14.421 38.067 1.00 37.01 C ATOM 278 C LYS B 7 -21.049 13.950 38.131 1.00 42.20 C ATOM 279 O LYS B 7 -20.078 14.711 38.028 1.00 47.15 O ATOM 280 CB LYS B 7 -22.442 15.898 37.678 1.00 30.11 C ATOM 281 CG LYS B 7 -23.382 16.280 36.573 1.00 29.90 C ATOM 282 CD LYS B 7 -24.821 15.843 36.851 1.00 27.12 C ATOM 283 CE LYS B 7 -25.705 16.279 35.679 1.00 28.00 C ATOM 284 NZ LYS B 7 -27.060 15.781 35.775 1.00 17.50 N ATOM 285 OXT LYS B 7 -20.950 12.645 38.223 1.00 46.80 O TER 286 LYS B 7 HETATM 287 O HOH A 103 -25.624 19.450 45.564 1.00 19.53 O HETATM 288 O HOH A 121 -29.644 12.880 64.906 1.00 67.26 O HETATM 289 O HOH A 134 -18.031 16.672 52.078 1.00 20.47 O HETATM 290 O HOH A 138 -15.666 26.813 46.139 1.00 34.73 O HETATM 291 O HOH A 139 -13.133 25.654 46.067 1.00 24.36 O HETATM 292 O HOH A 143 -24.427 20.802 61.030 1.00 37.30 O HETATM 293 O HOH A 148 -22.088 20.966 58.494 1.00 31.23 O HETATM 294 O HOH A 151 -21.782 19.186 62.218 1.00 56.84 O HETATM 295 O HOH A 154 -22.070 21.019 44.477 1.00 10.77 O HETATM 296 O HOH A 158 -26.778 19.594 48.639 1.00 34.37 O HETATM 297 O HOH A 160 -15.887 18.076 49.863 1.00 21.11 O HETATM 298 O HOH A 181 -17.902 14.377 49.534 1.00 33.07 O HETATM 299 O HOH A 187 -20.053 22.874 40.764 1.00 17.10 O HETATM 300 O HOH A 188 -12.590 14.614 47.538 1.00 48.52 O HETATM 301 O HOH A 192 -17.922 21.325 41.624 1.00 15.90 O HETATM 302 O HOH A 196 -18.947 14.255 53.966 1.00 23.13 O HETATM 303 O HOH A 201 -21.085 20.265 54.984 1.00 24.03 O HETATM 304 O HOH A 207 -23.930 20.720 42.457 1.00 51.42 O HETATM 305 O HOH A 208 -23.199 25.926 43.881 1.00 32.15 O HETATM 306 O HOH A 217 -16.185 14.874 54.573 1.00 48.24 O HETATM 307 O HOH A 221 -17.267 18.539 55.219 1.00 38.98 O HETATM 308 O HOH A 238 -29.300 17.204 53.283 1.00 11.64 O HETATM 309 O HOH A 243 -17.834 25.739 47.806 1.00 57.35 O HETATM 310 O HOH A 254 -18.309 12.546 51.565 1.00 45.87 O HETATM 311 O HOH A 256 -27.847 18.677 43.781 1.00 46.24 O HETATM 312 O HOH A 268 -20.887 11.152 52.510 1.00 28.70 O HETATM 313 O HOH A 278 -30.649 18.751 43.954 1.00 62.47 O HETATM 314 O HOH A 280 -18.133 27.924 46.321 1.00 50.39 O HETATM 315 O HOH A 281 -15.510 15.411 50.278 1.00 67.93 O HETATM 316 O HOH A 287 -35.870 20.229 57.827 1.00 44.94 O HETATM 317 O HOH A 295 -30.897 20.294 67.333 1.00 49.88 O HETATM 318 O HOH B 104 -20.804 18.871 39.213 1.00 28.17 O HETATM 319 O HOH B 110 -30.678 16.527 47.423 1.00 41.33 O HETATM 320 O HOH B 119 -22.916 17.831 43.196 1.00 81.18 O HETATM 321 O HOH B 122 -24.563 11.044 39.678 1.00 44.89 O HETATM 322 O HOH B 123 -29.423 12.977 56.420 1.00 25.87 O HETATM 323 O HOH B 129 -23.012 9.042 60.300 1.00 27.68 O HETATM 324 O HOH B 131 -26.543 16.167 46.462 1.00 23.54 O HETATM 325 O HOH B 141 -30.900 13.346 60.166 1.00 25.31 O HETATM 326 O HOH B 149 -20.976 16.705 59.857 1.00 39.83 O HETATM 327 O HOH B 152 -18.710 17.012 65.212 1.00 24.67 O HETATM 328 O HOH B 153 -20.969 20.148 41.908 1.00 22.29 O HETATM 329 O HOH B 155 -22.265 20.992 65.571 1.00 68.06 O HETATM 330 O HOH B 161 -18.215 11.140 37.762 1.00 29.88 O HETATM 331 O HOH B 162 -21.147 12.374 55.500 1.00 59.62 O HETATM 332 O HOH B 171 -22.479 6.169 66.742 1.00 58.16 O HETATM 333 O HOH B 190 -19.304 15.992 57.042 1.00 47.00 O HETATM 334 O HOH B 197 -32.122 18.787 49.433 1.00 44.51 O HETATM 335 O HOH B 205 -27.178 16.519 39.905 1.00 11.27 O HETATM 336 O HOH B 211 -18.738 21.845 60.624 1.00 56.02 O HETATM 337 O HOH B 216 -28.308 14.939 51.506 1.00 18.86 O HETATM 338 O HOH B 219 -33.272 11.055 69.621 1.00 35.64 O HETATM 339 O HOH B 228 -18.225 19.080 63.085 1.00 31.21 O HETATM 340 O HOH B 231 -17.725 17.785 60.198 1.00 25.11 O HETATM 341 O HOH B 233 -23.329 20.840 37.903 1.00 73.54 O HETATM 342 O HOH B 239 -30.740 12.759 68.978 1.00 36.95 O HETATM 343 O HOH B 241 -26.774 15.450 33.552 1.00 42.59 O HETATM 344 O HOH B 246 -29.669 17.064 50.347 1.00 86.07 O HETATM 345 O HOH B 250 -28.571 17.361 37.641 1.00 26.03 O HETATM 346 O HOH B 260 -33.235 21.381 50.076 1.00 78.58 O HETATM 347 O HOH B 265 -26.039 21.635 39.808 1.00 75.59 O HETATM 348 O HOH B 267 -27.554 12.000 67.919 1.00 43.54 O HETATM 349 O HOH B 294 -21.429 10.321 57.588 1.00 24.19 O HETATM 350 O HOH B 296 -20.439 14.682 62.998 1.00 32.13 O HETATM 351 O HOH B 297 -17.510 14.317 58.924 1.00 41.52 O HETATM 352 O HOH B 302 -23.645 16.205 31.880 1.00 55.44 O HETATM 353 O HOH B 303 -27.355 7.298 53.042 1.00 49.36 O HETATM 354 O HOH B 304 -20.061 20.066 65.347 1.00 36.12 O HETATM 355 O HOH B 305 -34.019 10.476 55.304 1.00 55.04 O ENDMDL MASTER 7 0 0 0 0 0 0 6 329 2 0 8 END