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DataSet.dat
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348 lines (348 loc) · 17.4 KB
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COMPND: ADE W-EDGE 18 ATOMS
HEADER: Origin to ADD -0.002 0.006 0.000
HEADER: Rotation Matrix 0.9999999 0.0004542 0.0000000
HEADER: Rotation Matrix-0.0004542 0.9999999 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N9 ADE 1 0.033 4.015 0.000
ATOM 2 C1' ADE 1 -1.021 5.048 0.000
ATOM 3 C5 ADE 1 1.095 2.089 0.000
ATOM 4 N7 ADE 1 2.074 3.072 0.000
ATOM 5 C8 ADE 1 1.395 4.193 0.000
ATOM 6 H8 ADE 1 1.841 5.188 0.000
ATOM 7 N1 ADE 1 0.000 0.000 0.000
ATOM 8 C2 ADE 1 -1.147 0.687 0.000
ATOM 9 H2 ADE 1 -2.052 0.081 0.000
ATOM 10 N3 ADE 1 -1.343 2.004 0.000
ATOM 11 C4 ADE 1 -0.168 2.655 0.000
ATOM 12 C6 ADE 1 1.165 0.684 0.000
ATOM 13 N6 ADE 1 2.311 0.000 0.000
ATOM 14 H61 ADE 1 3.197 0.465 0.000
ATOM 15 H62 ADE 1 2.323 -1.000 0.000
ATOM 16 H11' ADE 1 -0.930 5.619 -0.816
ATOM 17 H12' ADE 1 -1.919 4.609 0.000
ATOM 18 H13' ADE 1 -0.931 5.619 0.816
END
COMPND: ADE H-EDGE 18 ATOMS
HEADER: Origin to ADD -0.009 -0.013 0.000
HEADER: Rotation Matrix 0.9999588 0.0090822 0.0000000
HEADER: Rotation Matrix-0.0090822 0.9999588 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N9 ADE 1 -1.096 1.964 0.000
ATOM 2 C1' ADE 1 -2.208 2.935 0.000
ATOM 3 C5 ADE 1 0.906 1.053 0.000
ATOM 4 N7 ADE 1 0.000 0.000 0.000
ATOM 5 C8 ADE 1 -1.170 0.592 0.000
ATOM 6 H8 ADE 1 -2.127 0.071 0.000
ATOM 7 N1 ADE 1 2.905 2.304 0.000
ATOM 8 C2 ADE 1 2.132 3.395 0.000
ATOM 9 H2 ADE 1 2.667 4.344 0.000
ATOM 10 N3 ADE 1 0.804 3.489 0.000
ATOM 11 C4 ADE 1 0.245 2.268 0.000
ATOM 12 C6 ADE 1 2.311 1.090 0.000
ATOM 13 N6 ADE 1 3.081 0.000 0.000
ATOM 14 H61 ADE 1 2.686 -0.918 0.000
ATOM 15 H62 ADE 1 4.079 0.065 0.000
ATOM 16 H11' ADE 1 -2.770 2.800 -0.816
ATOM 17 H12' ADE 1 -1.838 3.864 0.000
ATOM 18 H13' ADE 1 -2.770 2.801 0.816
END
COMPND: ADE S-EDGE 18 ATOMS
HEADER: Origin to ADD 0.014 0.012 0.000
HEADER: Rotation Matrix-0.9999924-0.0039059 0.0000000
HEADER: Rotation Matrix 0.0039059-0.9999924 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N9 ADE 1 -2.145 1.156 0.000
ATOM 2 C1' ADE 1 -3.063 0.000 0.000
ATOM 3 C5 ADE 1 -0.342 2.415 0.000
ATOM 4 N7 ADE 1 -1.423 3.286 0.000
ATOM 5 C8 ADE 1 -2.466 2.493 0.000
ATOM 6 H8 ADE 1 -3.502 2.831 0.000
ATOM 7 N1 ADE 1 1.851 1.547 0.000
ATOM 8 C2 ADE 1 1.288 0.334 0.000
ATOM 9 H2 ADE 1 1.986 -0.503 0.000
ATOM 10 N3 ADE 1 0.000 0.000 0.000
ATOM 11 C4 ADE 1 -0.772 1.100 0.000
ATOM 12 C6 ADE 1 1.047 2.633 0.000
ATOM 13 N6 ADE 1 1.607 3.845 0.000
ATOM 14 H61 ADE 1 1.052 4.677 0.000
ATOM 15 H62 ADE 1 2.600 3.961 0.000
ATOM 16 H11' ADE 1 -3.640 0.030 -0.816
ATOM 17 H12' ADE 1 -2.531 -0.846 0.000
ATOM 18 H13' ADE 1 -3.640 0.029 0.816
END
COMPND: GUA W-EDGE 19 ATOMS
HEADER: Origin to ADD -0.006 0.009 0.000
HEADER: Rotation Matrix 0.9999574-0.0092338 0.0000000
HEADER: Rotation Matrix 0.0092338 0.9999574 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N9 GUA 1 -0.043 3.954 0.000
ATOM 2 C4 GUA 1 -0.209 2.590 0.000
ATOM 3 C1' GUA 1 -1.136 4.947 0.000
ATOM 4 N2 GUA 1 -2.296 -0.186 0.000
ATOM 5 H21 GUA 1 -2.200 -1.181 0.000
ATOM 6 H22 GUA 1 -3.227 0.180 0.000
ATOM 7 N3 GUA 1 -1.389 1.933 0.000
ATOM 8 C2 GUA 1 -1.225 0.622 0.000
ATOM 9 N1 GUA 1 0.000 0.000 0.000
ATOM 10 H1 GUA 1 0.030 -1.008 0.000
ATOM 11 C6 GUA 1 1.227 0.656 0.000
ATOM 12 O6 GUA 1 2.276 0.000 0.000
ATOM 13 C5 GUA 1 1.067 2.065 0.000
ATOM 14 N7 GUA 1 2.015 3.079 0.000
ATOM 15 C8 GUA 1 1.312 4.179 0.000
ATOM 16 H8 GUA 1 1.733 5.185 0.000
ATOM 17 H11' GUA 1 -1.068 5.520 -0.816
ATOM 18 H12' GUA 1 -2.015 4.472 0.000
ATOM 19 H13' GUA 1 -1.068 5.520 0.816
END
COMPND: GUA H-EDGE 19 ATOMS
HEADER: Origin to ADD 0.012 0.015 0.000
HEADER: Rotation Matrix 0.9999646-0.0084159 0.0000000
HEADER: Rotation Matrix 0.0084159 0.9999646 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N9 GUA 1 -1.046 1.976 0.000
ATOM 2 C4 GUA 1 0.300 2.258 0.000
ATOM 3 C1' GUA 1 -2.127 2.982 0.000
ATOM 4 N2 GUA 1 2.890 4.571 0.000
ATOM 5 H21 GUA 1 3.890 4.560 0.000
ATOM 6 H22 GUA 1 2.446 5.468 0.000
ATOM 7 N3 GUA 1 0.855 3.488 0.000
ATOM 8 C2 GUA 1 2.175 3.436 0.000
ATOM 9 N1 GUA 1 2.898 2.268 0.000
ATOM 10 H1 GUA 1 3.905 2.322 0.000
ATOM 11 C6 GUA 1 2.348 0.990 0.000
ATOM 12 O6 GUA 1 3.090 0.000 0.000
ATOM 13 C5 GUA 1 0.930 1.031 0.000
ATOM 14 N7 GUA 1 0.000 0.000 0.000
ATOM 15 C8 GUA 1 -1.155 0.607 0.000
ATOM 16 H8 GUA 1 -2.122 0.103 0.000
ATOM 17 H11' GUA 1 -2.692 2.866 -0.816
ATOM 18 H12' GUA 1 -1.728 3.899 0.000
ATOM 19 H13' GUA 1 -2.692 2.866 0.816
END
COMPND: GUA S-EDGE 19 ATOMS
HEADER: Origin to ADD -3.010 0.000 0.000
HEADER: Rotation Matrix 0.9999995-0.0009727 0.0000000
HEADER: Rotation Matrix 0.0009727 0.9999995 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N9 GUA 1 -2.126 1.172 0.000
ATOM 2 C4 GUA 1 -0.752 1.120 0.000
ATOM 3 C1' GUA 1 -3.024 0.000 0.000
ATOM 4 N2 GUA 1 2.188 -0.728 0.000
ATOM 5 H21 GUA 1 3.172 -0.549 0.000
ATOM 6 H22 GUA 1 1.901 -1.686 0.000
ATOM 7 N3 GUA 1 0.000 0.000 0.000
ATOM 8 C2 GUA 1 1.294 0.272 0.000
ATOM 9 N1 GUA 1 1.810 1.545 0.000
ATOM 10 H1 GUA 1 2.812 1.660 0.000
ATOM 11 C6 GUA 1 1.054 2.712 0.000
ATOM 12 O6 GUA 1 1.620 3.813 0.000
ATOM 13 C5 GUA 1 -0.336 2.435 0.000
ATOM 14 N7 GUA 1 -1.425 3.296 0.000
ATOM 15 C8 GUA 1 -2.463 2.504 0.000
ATOM 16 H8 GUA 1 -3.501 2.839 0.000
ATOM 17 H11' GUA 1 -3.601 0.019 -0.816
ATOM 18 H12' GUA 1 -2.477 -0.837 0.000
ATOM 19 H13' GUA 1 -3.601 0.019 0.816
END
COMPND: CYT W-EDGE 16 ATOMS
HEADER: Origin to ADD 0.002 -0.012 0.000
HEADER: Rotation Matrix 0.9999992 0.0012915 0.0000000
HEADER: Rotation Matrix-0.0012915 0.9999992 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 CYT 1 -1.190 2.054 0.000
ATOM 2 C1' CYT 1 -2.515 2.753 0.000
ATOM 3 C6 CYT 1 -0.012 2.749 0.000
ATOM 4 H6 CYT 1 -0.101 3.835 0.000
ATOM 5 C5 CYT 1 1.165 2.112 0.000
ATOM 6 H5 CYT 1 2.115 2.647 0.000
ATOM 7 H11' CYT 1 -3.311 2.038 0.000
ATOM 8 H12' CYT 1 -2.598 3.371 -0.881
ATOM 9 H13' CYT 1 -2.598 3.371 0.881
ATOM 10 C2 CYT 1 -1.184 0.657 0.000
ATOM 11 O2 CYT 1 -2.267 0.053 0.000
ATOM 12 N3 CYT 1 0.000 0.000 0.000
ATOM 13 C4 CYT 1 1.143 0.689 0.000
ATOM 14 N4 CYT 1 2.287 0.000 0.000
ATOM 15 H41 CYT 1 2.295 -1.000 0.000
ATOM 16 H42 CYT 1 3.175 0.461 0.000
END
COMPND: CYT H-EDGE 16 ATOMS
HEADER: Origin to ADD -0.005 -0.002 0.000
HEADER: Rotation Matrix 0.9999777 0.0066808 0.0000000
HEADER: Rotation Matrix-0.0066808 0.9999777 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 CYT 1 -1.051 2.108 0.000
ATOM 2 C1' CYT 1 -2.290 2.950 0.000
ATOM 3 C6 CYT 1 -1.114 0.742 0.000
ATOM 4 H6 CYT 1 -2.115 0.311 0.000
ATOM 5 C5 CYT 1 0.000 0.000 0.000
ATOM 6 H5 CYT 1 -0.026 -1.090 0.000
ATOM 7 H11' CYT 1 -2.032 3.989 0.000
ATOM 8 H12' CYT 1 -2.875 2.734 -0.881
ATOM 9 H13' CYT 1 -2.875 2.734 0.881
ATOM 10 C2 CYT 1 0.185 2.758 0.000
ATOM 11 O2 CYT 1 0.211 3.998 0.000
ATOM 12 N3 CYT 1 1.320 2.020 0.000
ATOM 13 C4 CYT 1 1.248 0.688 0.000
ATOM 14 N4 CYT 1 2.393 0.000 0.000
ATOM 15 H41 CYT 1 3.280 0.462 0.000
ATOM 16 H42 CYT 1 2.402 -1.000 0.000
END
COMPND: CYT S-EDGE 16 ATOMS
HEADER: Origin to ADD 0.000 0.000 0.000
HEADER: Rotation Matrix 0.9999999-0.0004193 0.0000000
HEADER: Rotation Matrix 0.0004193 0.9999999 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 CYT 1 0.817 1.255 0.000
ATOM 2 C1' CYT 1 0.000 0.000 0.000
ATOM 3 C6 CYT 1 0.233 2.491 0.000
ATOM 4 H6 CYT 1 -0.857 2.503 0.000
ATOM 5 C5 CYT 1 0.973 3.606 0.000
ATOM 6 H5 CYT 1 0.528 4.601 0.000
ATOM 7 H11' CYT 1 0.639 -0.858 0.000
ATOM 8 H12' CYT 1 -0.623 -0.026 -0.881
ATOM 9 H13' CYT 1 -0.623 -0.026 0.881
ATOM 10 C2 CYT 1 2.210 1.134 0.000
ATOM 11 O2 CYT 1 2.712 0.000 0.000
ATOM 12 N3 CYT 1 2.971 2.253 0.000
ATOM 13 C4 CYT 1 2.390 3.454 0.000
ATOM 14 N4 CYT 1 3.180 4.530 0.000
ATOM 15 H41 CYT 1 4.177 4.448 0.000
ATOM 16 H42 CYT 1 2.803 5.456 0.000
END
COMPND: THY W-EDGE 18 ATOMS
HEADER: Origin to ADD 0.003 0.017 0.000
HEADER: Rotation Matrix 0.9999965-0.0026387 0.0000000
HEADER: Rotation Matrix 0.0026387 0.9999965 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 THY 1 -1.245 1.951 0.000
ATOM 2 C1' THY 1 -2.555 2.615 0.000
ATOM 3 C6 THY 1 -0.065 2.663 0.000
ATOM 4 H6 THY 1 -0.196 3.745 0.000
ATOM 5 C2 THY 1 -1.248 0.575 0.000
ATOM 6 O2 THY 1 -2.272 -0.089 0.000
ATOM 7 N3 THY 1 0.000 0.000 0.000
ATOM 8 H3 THY 1 0.021 -1.009 0.000
ATOM 9 C4 THY 1 1.219 0.650 0.000
ATOM 10 O4 THY 1 2.260 0.000 0.000
ATOM 11 C5 THY 1 1.146 2.094 0.000
ATOM 12 C5M THY 1 2.416 2.884 0.000
ATOM 13 H51 THY 1 2.190 3.973 0.000
ATOM 14 H52 THY 1 3.011 2.647 -0.907
ATOM 15 H53 THY 1 3.010 2.647 0.909
ATOM 16 H11' THY 1 -3.332 1.865 0.000
ATOM 17 H12' THY 1 -2.650 3.232 -0.881
ATOM 18 H13' THY 1 -2.650 3.232 0.881
END
COMPND: THY H-EDGE 18 ATOMS
HEADER: Origin to ADD 0.001 -0.018 0.000
HEADER: Rotation Matrix 0.9999570 0.0092755 0.0000000
HEADER: Rotation Matrix-0.0092755 0.9999570 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 THY 1 -0.996 2.179 0.000
ATOM 2 C1' THY 1 -2.197 3.025 0.000
ATOM 3 C6 THY 1 -1.071 0.804 0.000
ATOM 4 H6 THY 1 -2.088 0.411 0.000
ATOM 5 C2 THY 1 0.218 2.827 0.000
ATOM 6 O2 THY 1 0.324 4.043 0.000
ATOM 7 N3 THY 1 1.311 1.996 0.000
ATOM 8 H3 THY 1 2.212 2.452 0.000
ATOM 9 C4 THY 1 1.309 0.614 0.000
ATOM 10 O4 THY 1 2.372 0.000 0.000
ATOM 11 C5 THY 1 0.000 0.000 0.000
ATOM 12 C5M THY 1 -0.102 -1.492 0.000
ATOM 13 H51 THY 1 -1.169 -1.802 0.000
ATOM 14 H52 THY 1 0.387 -1.905 0.907
ATOM 15 H53 THY 1 0.387 -1.905 -0.909
ATOM 16 H11' THY 1 -1.899 4.063 0.000
ATOM 17 H12' THY 1 -2.786 2.818 -0.881
ATOM 18 H13' THY 1 -2.786 2.818 0.881
END
COMPND: THY S-EDGE 18 ATOMS
HEADER: Origin to ADD 0.000 0.000 0.000
HEADER: Rotation Matrix 0.9999702-0.0077202 0.0000000
HEADER: Rotation Matrix 0.0077202 0.9999702 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 THY 1 0.798 1.233 0.000
ATOM 2 C1' THY 1 0.000 0.000 0.000
ATOM 3 C6 THY 1 0.212 2.481 0.000
ATOM 4 H6 THY 1 -0.878 2.463 0.000
ATOM 5 C2 THY 1 2.167 1.088 0.000
ATOM 6 O2 THY 1 2.720 0.000 0.000
ATOM 7 N3 THY 1 2.868 2.268 0.000
ATOM 8 H3 THY 1 3.873 2.184 0.000
ATOM 9 C4 THY 1 2.348 3.548 0.000
ATOM 10 O4 THY 1 3.103 4.516 0.000
ATOM 11 C5 THY 1 0.904 3.627 0.000
ATOM 12 C5M THY 1 0.250 4.972 0.000
ATOM 13 H51 THY 1 -0.856 4.860 0.000
ATOM 14 H52 THY 1 0.549 5.538 -0.907
ATOM 15 H53 THY 1 0.548 5.537 0.909
ATOM 16 H11' THY 1 0.665 -0.851 0.000
ATOM 17 H12' THY 1 -0.623 -0.030 -0.881
ATOM 18 H13' THY 1 -0.623 -0.030 0.881
END
COMPND: URA W-EDGE 15 ATOMS
HEADER: Origin to ADD 0.007 0.018 0.000
HEADER: Rotation Matrix 0.9999858-0.0053207 0.0000000
HEADER: Rotation Matrix 0.0053207 0.9999858 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 URA 1 -1.255 1.952 0.000
ATOM 2 C1' URA 1 -2.566 2.607 0.000
ATOM 3 C6 URA 1 -0.081 2.669 0.000
ATOM 4 H6 URA 1 -0.206 3.751 0.000
ATOM 5 C2 URA 1 -1.248 0.571 0.000
ATOM 6 O2 URA 1 -2.269 -0.094 0.000
ATOM 7 N3 URA 1 0.000 0.000 0.000
ATOM 8 H3 URA 1 0.025 -1.010 0.000
ATOM 9 C4 URA 1 1.215 0.655 0.000
ATOM 10 O4 URA 1 2.257 0.000 0.000
ATOM 11 C5 URA 1 1.122 2.083 0.000
ATOM 12 H5 URA 1 2.036 2.677 0.000
ATOM 13 H11' URA 1 -3.341 1.855 0.000
ATOM 14 H12' URA 1 -2.662 3.224 -0.881
ATOM 15 H13' URA 1 -2.662 3.224 0.881
END
COMPND: URA H-EDGE 15 ATOMS
HEADER: Origin to ADD 0.005 0.002 0.000
HEADER: Rotation Matrix 0.9999985 0.0017361 0.0000000
HEADER: Rotation Matrix-0.0017361 0.9999985 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 URA 1 -1.022 2.150 0.000
ATOM 2 C1' URA 1 -2.224 2.988 0.000
ATOM 3 C6 URA 1 -1.089 0.776 0.000
ATOM 4 H6 URA 1 -2.099 0.369 0.000
ATOM 5 C2 URA 1 0.194 2.805 0.000
ATOM 6 O2 URA 1 0.290 4.019 0.000
ATOM 7 N3 URA 1 1.293 1.982 0.000
ATOM 8 H3 URA 1 2.192 2.442 0.000
ATOM 9 C4 URA 1 1.298 0.602 0.000
ATOM 10 O4 URA 1 2.373 0.000 0.000
ATOM 11 C5 URA 1 0.000 0.000 0.000
ATOM 12 H5 URA 1 -0.083 -1.087 0.000
ATOM 13 H11' URA 1 -1.934 4.028 0.000
ATOM 14 H12' URA 1 -2.811 2.777 -0.881
ATOM 15 H13' URA 1 -2.811 2.777 0.881
END
COMPND: URA S-EDGE 15 ATOMS
HEADER: Origin to ADD 0.000 0.000 0.000
HEADER: Rotation Matrix 0.9999868-0.0051469 0.0000000
HEADER: Rotation Matrix 0.0051469 0.9999868 0.0000000
HEADER: Rotation Matrix 0.0000000 0.0000000 1.0000000
ATOM 1 N1 URA 1 0.795 1.231 0.000
ATOM 2 C1' URA 1 0.000 0.000 0.000
ATOM 3 C6 URA 1 0.211 2.477 0.000
ATOM 4 H6 URA 1 -0.879 2.471 0.000
ATOM 5 C2 URA 1 2.168 1.087 0.000
ATOM 6 O2 URA 1 2.718 0.000 0.000
ATOM 7 N3 URA 1 2.873 2.266 0.000
ATOM 8 H3 URA 1 3.879 2.180 0.000
ATOM 9 C4 URA 1 2.354 3.544 0.000
ATOM 10 O4 URA 1 3.120 4.509 0.000
ATOM 11 C5 URA 1 0.924 3.609 0.000
ATOM 12 H5 URA 1 0.434 4.582 0.000
ATOM 13 H11' URA 1 0.662 -0.853 0.000
ATOM 14 H12' URA 1 -0.623 -0.028 -0.881
ATOM 15 H13' URA 1 -0.623 -0.028 0.881
END