REMARK TITLE Deoxyadenosine REMARK CHARGE-VALUE 0 # The default value generated by Ante_R.E.D. is correct REMARK MULTIPLICITY-VALUE 1 # The default value generated by Ante_R.E.D. is correct REMARK REMARK REORIENT 1 3 10 | 10 3 1 | 16 11 5 | 5 11 16 REMARK REMARK IDENTICAL ATOM ORDER IN THE DIFFERENT CONFORMATIONS !!! REMARK REMARK The conformation order does bot matter in a .p2n file REMARK Always group the atoms belonging to a residue in the atom order REMARK Two columns of atom names: (1) used in automatic RESP input generation REMARK (2) used in force field library building REMARK About col.(1): Chemically equivalent atoms should have the same name, REMARK Methyl & methylene carbons always bear a T, REMARK A hydrogen bears the same number as the heavy atom it is bound to. REMARK About col.(2): Two different atoms cannot have the same atom name if they belong to the same residue REMARK (This column directly comes from the Ante_R.E.D. input) REMARK (1) (2) REMARK ATOM 1 O1 ADE 1 3.099 -2.035 0.471 O5' ATOM 2 H1 ADE 1 3.406 -2.930 0.512 H5T ATOM 3 O2 ADE 1 3.520 2.162 0.212 O3' ATOM 4 H2 ADE 1 3.521 2.715 0.981 H3T ATOM 5 CT3 ADE 1 3.691 -1.377 -0.620 C5' ATOM 6 H3 ADE 1 4.770 -1.320 -0.496 H5'1 ATOM 7 H3 ADE 1 3.480 -1.900 -1.547 H5'2 ATOM 8 C4 ADE 1 3.133 0.027 -0.720 C4' ATOM 9 H4 ADE 1 3.673 0.557 -1.495 H4' ATOM 10 O5 ADE 1 1.768 -0.033 -1.078 O4' ATOM 11 C6 ADE 1 3.203 0.841 0.578 C3' ATOM 12 H6 ADE 1 3.946 0.448 1.263 H3' ATOM 13 CT7 ADE 1 1.785 0.722 1.121 C2' ATOM 14 H7 ADE 1 1.679 -0.194 1.686 H2'1 ATOM 15 H7 ADE 1 1.494 1.557 1.747 H2'2 ATOM 16 C8 ADE 1 0.958 0.644 -0.161 C1' ATOM 17 H8 ADE 1 0.707 1.626 -0.531 H1' ATOM 18 N9 ADE 1 -0.286 -0.071 -0.030 N9 ATOM 19 C10 ADE 1 -0.451 -1.425 0.138 C8 ATOM 20 H10 ADE 1 0.399 -2.071 0.194 H8 ATOM 21 N11 ADE 1 -1.675 -1.796 0.204 N7 ATOM 22 C12 ADE 1 -2.392 -0.621 0.070 C5 ATOM 23 C13 ADE 1 -3.759 -0.334 0.051 C6 ATOM 24 N14 ADE 1 -4.700 -1.285 0.219 N6 ATOM 25 H14 ADE 1 -5.641 -1.043 0.007 H61 ATOM 26 H14 ADE 1 -4.433 -2.240 0.144 H62 ATOM 27 N15 ADE 1 -4.145 0.924 -0.115 N1 ATOM 28 C16 ADE 1 -3.212 1.859 -0.245 C2 ATOM 29 H16 ADE 1 -3.582 2.860 -0.375 H2 ATOM 30 N17 ADE 1 -1.906 1.722 -0.237 N3 ATOM 31 C18 ADE 1 -1.544 0.452 -0.082 C4 CONECT 1 2 5 CONECT 2 1 CONECT 3 4 11 CONECT 4 3 CONECT 5 1 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 9 10 11 CONECT 9 8 CONECT 10 8 16 CONECT 11 3 8 12 13 CONECT 12 11 CONECT 13 11 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 10 13 17 18 CONECT 17 16 CONECT 18 16 19 31 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 31 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 18 22 30 TER ATOM 1 O1 ADE 1 -2.992 2.100 0.320 O5' ATOM 2 H1 ADE 1 -3.419 2.943 0.365 H5T ATOM 3 O2 ADE 1 -3.696 -1.442 1.371 O3' ATOM 4 H2 ADE 1 -3.481 -1.694 2.258 H3T ATOM 5 CT3 ADE 1 -3.789 1.199 -0.401 C5' ATOM 6 H3 ADE 1 -4.738 1.031 0.100 H5'1 ATOM 7 H3 ADE 1 -3.989 1.573 -1.401 H5'2 ATOM 8 C4 ADE 1 -3.077 -0.129 -0.513 C4' ATOM 9 H4 ADE 1 -3.749 -0.827 -1.007 H4' ATOM 10 O5 ADE 1 -1.901 0.013 -1.284 O4' ATOM 11 C6 ADE 1 -2.618 -0.759 0.796 C3' ATOM 12 H6 ADE 1 -2.252 0.011 1.464 H3' ATOM 13 CT7 ADE 1 -1.475 -1.647 0.310 C2' ATOM 14 H7 ADE 1 -0.738 -1.896 1.061 H2'1 ATOM 15 H7 ADE 1 -1.895 -2.568 -0.081 H2'2 ATOM 16 C8 ADE 1 -0.880 -0.824 -0.835 C1' ATOM 17 H8 ADE 1 -0.532 -1.447 -1.645 H1' ATOM 18 N9 ADE 1 0.249 0.000 -0.428 N9 ATOM 19 C10 ADE 1 0.281 1.348 -0.157 C8 ATOM 20 H10 ADE 1 -0.609 1.935 -0.209 H8 ATOM 21 N11 ADE 1 1.448 1.785 0.150 N7 ATOM 22 C12 ADE 1 2.259 0.670 0.082 C5 ATOM 23 C13 ADE 1 3.626 0.464 0.290 C6 ATOM 24 N14 ADE 1 4.454 1.455 0.677 N6 ATOM 25 H14 ADE 1 5.433 1.284 0.624 H61 ATOM 26 H14 ADE 1 4.138 2.395 0.613 H62 ATOM 27 N15 ADE 1 4.121 -0.755 0.123 N1 ATOM 28 C16 ADE 1 3.293 -1.733 -0.225 C2 ATOM 29 H16 ADE 1 3.749 -2.699 -0.344 H2 ATOM 30 N17 ADE 1 1.999 -1.673 -0.443 N3 ATOM 31 C18 ADE 1 1.530 -0.439 -0.279 C4 END