REMARK REMARK TITLE MOLECULE REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK REORIENT 1 2 25 | 25 2 1 REMARK REMARK The 1st column of atom names reflects chemically equivalecing: REMARK -> chemically equivalent atoms should bear the same name REMARK (chemically equivalent atoms should have the same charge value) REMARK The 2nd column of atom names handles IUPAC atom names REMARK -> in a force field library two atoms in a given residue cannot share the same name REMARK REMARK 1st column 2nd column REMARK of atom names of atom names REMARK <--> <--> ATOM 1 C1 DMP 1 1.287 -5.837 -5.464 C1 C ATOM 2 N2 DMP 1 0.871 -4.957 -6.385 N2 N ATOM 3 C3 DMP 1 1.251 -3.527 -6.458 C3 C ATOM 4 H3 DMP 1 0.720 -3.137 -7.317 H4 H ATOM 5 C4 DMP 1 0.787 -2.658 -5.288 C5 C ATOM 6 H4 DMP 1 -0.280 -2.780 -5.181 H6 H ATOM 7 C4 DMP 1 1.431 -2.989 -3.963 C7 C ATOM 8 H4 DMP 1 2.502 -2.923 -4.084 H8 H ATOM 9 C3 DMP 1 1.102 -4.379 -3.421 C9 C ATOM 10 H3 DMP 1 1.616 -4.431 -2.469 H10 H ATOM 11 CT5 DMP 1 -0.361 -4.687 -3.114 C11 C ATOM 12 H5 DMP 1 -0.825 -5.072 -4.010 H12 H ATOM 13 H5 DMP 1 -0.862 -3.778 -2.818 H13 H ATOM 14 C6 DMP 1 -0.498 -5.706 -2.013 C14 C ATOM 15 C7 DMP 1 -1.345 -6.783 -2.192 C15 C ATOM 16 H7 DMP 1 -1.906 -6.878 -3.105 H16 H ATOM 17 C8 DMP 1 -1.474 -7.737 -1.206 C17 C ATOM 18 H8 DMP 1 -2.136 -8.577 -1.351 H18 H ATOM 19 C9 DMP 1 -0.757 -7.616 -0.034 C19 C ATOM 20 H9 DMP 1 -0.858 -8.363 0.729 H20 H ATOM 21 C8 DMP 1 0.093 -6.537 0.154 C21 C ATOM 22 H8 DMP 1 0.654 -6.444 1.072 H22 H ATOM 23 C7 DMP 1 0.224 -5.581 -0.839 C23 C ATOM 24 H7 DMP 1 0.884 -4.739 -0.696 H24 H ATOM 25 N2 DMP 1 1.633 -5.516 -4.210 N25 N ATOM 26 CT10 DMP 1 2.430 -6.530 -3.526 C26 C ATOM 27 H10 DMP 1 2.834 -7.197 -4.277 H27 H ATOM 28 H10 DMP 1 1.771 -7.102 -2.893 H28 H ATOM 29 C11 DMP 1 3.539 -6.035 -2.689 C29 C ATOM 30 C12 DMP 1 3.982 -6.770 -1.601 C30 C ATOM 31 H12 DMP 1 3.515 -7.710 -1.358 H31 H ATOM 32 C13 DMP 1 5.028 -6.295 -0.826 C32 C ATOM 33 H13 DMP 1 5.374 -6.866 0.022 H33 H ATOM 34 C14 DMP 1 5.628 -5.086 -1.139 C34 C ATOM 35 C13 DMP 1 5.185 -4.353 -2.224 C35 C ATOM 36 H13 DMP 1 5.654 -3.411 -2.467 H36 H ATOM 37 C12 DMP 1 4.142 -4.826 -2.999 C37 C ATOM 38 H12 DMP 1 3.798 -4.251 -3.847 H38 H ATOM 39 CT15 DMP 1 6.761 -4.568 -0.303 C39 C ATOM 40 H15 DMP 1 7.227 -3.737 -0.817 H40 H ATOM 41 H15 DMP 1 7.489 -5.349 -0.159 H41 H ATOM 42 O16 DMP 1 6.275 -4.144 0.962 O42 O ATOM 43 H16 DMP 1 6.464 -4.836 1.600 H43 H ATOM 44 O17 DMP 1 1.044 -2.084 -2.992 O44 O ATOM 45 H17 DMP 1 1.693 -2.111 -2.286 H45 H ATOM 46 O17 DMP 1 1.044 -1.347 -5.643 O46 O ATOM 47 H17 DMP 1 0.642 -1.187 -6.500 H47 H ATOM 48 CT5 DMP 1 2.730 -3.475 -6.831 C48 C ATOM 49 H5 DMP 1 3.256 -4.213 -6.245 H49 H ATOM 50 H5 DMP 1 3.120 -2.495 -6.601 H50 H ATOM 51 C6 DMP 1 2.947 -3.761 -8.294 C51 C ATOM 52 C7 DMP 1 3.926 -4.664 -8.666 C52 C ATOM 53 H7 DMP 1 4.530 -5.142 -7.913 H53 H ATOM 54 C8 DMP 1 4.131 -4.953 -9.998 C54 C ATOM 55 H8 DMP 1 4.896 -5.658 -10.286 H55 H ATOM 56 C9 DMP 1 3.358 -4.339 -10.963 C56 C ATOM 57 H9 DMP 1 3.519 -4.570 -12.000 H57 H ATOM 58 C8 DMP 1 2.377 -3.432 -10.596 C58 C ATOM 59 H8 DMP 1 1.773 -2.952 -11.352 H59 H ATOM 60 C7 DMP 1 2.169 -3.144 -9.258 C60 C ATOM 61 H7 DMP 1 1.406 -2.438 -8.968 H61 H ATOM 62 CT10 DMP 1 0.174 -5.552 -7.522 C62 C ATOM 63 H10 DMP 1 -0.137 -6.549 -7.236 H63 H ATOM 64 H10 DMP 1 0.878 -5.644 -8.333 H64 H ATOM 65 C11 DMP 1 -1.001 -4.819 -8.030 C65 C ATOM 66 C12 DMP 1 -1.388 -4.945 -9.353 C66 C ATOM 67 H12 DMP 1 -0.832 -5.583 -10.020 H67 H ATOM 68 C13 DMP 1 -2.492 -4.251 -9.821 C68 C ATOM 69 H13 DMP 1 -2.795 -4.349 -10.853 H69 H ATOM 70 C14 DMP 1 -3.207 -3.431 -8.963 C70 C ATOM 71 C13 DMP 1 -2.820 -3.306 -7.643 C71 C ATOM 72 H13 DMP 1 -3.378 -2.666 -6.976 H72 H ATOM 73 C12 DMP 1 -1.718 -3.998 -7.176 C73 C ATOM 74 H12 DMP 1 -1.417 -3.898 -6.143 H74 H ATOM 75 CT15 DMP 1 -4.403 -2.676 -9.462 C75 C ATOM 76 H15 DMP 1 -4.801 -2.074 -8.655 H76 H ATOM 77 H15 DMP 1 -5.157 -3.372 -9.791 H77 H ATOM 78 O16 DMP 1 -4.031 -1.843 -10.550 O78 O ATOM 79 H16 DMP 1 -4.674 -1.966 -11.252 H79 H ATOM 80 O18 DMP 1 1.358 -7.013 -5.792 O80 O CONECT 1 2 25 80 CONECT 2 1 3 62 CONECT 3 2 4 5 48 CONECT 4 3 CONECT 5 3 6 7 46 CONECT 6 5 CONECT 7 5 8 9 44 CONECT 8 7 CONECT 9 7 10 11 25 CONECT 10 9 CONECT 11 9 12 13 14 CONECT 12 11 CONECT 13 11 CONECT 14 11 15 23 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 14 21 24 CONECT 24 23 CONECT 25 1 9 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 30 37 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 39 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 29 35 38 CONECT 38 37 CONECT 39 34 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 43 CONECT 43 42 CONECT 44 7 45 CONECT 45 44 CONECT 46 5 47 CONECT 47 46 CONECT 48 3 49 50 51 CONECT 49 48 CONECT 50 48 CONECT 51 48 52 60 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 59 60 CONECT 59 58 CONECT 60 51 58 61 CONECT 61 60 CONECT 62 2 63 64 65 CONECT 63 62 CONECT 64 62 CONECT 65 62 66 73 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 75 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 65 71 74 CONECT 74 73 CONECT 75 70 76 77 78 CONECT 76 75 CONECT 77 75 CONECT 78 75 79 CONECT 79 78 CONECT 80 1 END