REMARK REMARK TITLE MOLECULE REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK REORIENT 5 REMARK REMARK Atoms to be removed from the final Tripos .mol2 file REMARK INTRA-MCC 0.0 | 1 2 3 4 5 6 | Remove REMARK INTRA-MCC 0.0 | 51 52 53 54 55 56 | Remove REMARK REMARK Atoms to be kept in the final Tripos .mol2 file (to keep some compatibility with REMARK other force field libraries already available in the AMBER force field topology database): REMARK INTRA-MCC -. | 7 | Keep REMARK INTRA-MCC ... | 8 | Keep REMARK INTRA-MCC .... | 18 | Keep REMARK INTRA-MCC -... | 19 | Keep REMARK ATOM 1 CT1 ACE 1 3.351 0.021 2.773 CT1 ATOM 2 H1 ACE 1 2.279 0.003 2.576 H1 ATOM 3 H1 ACE 1 3.668 1.047 2.965 H1 ATOM 4 H1 ACE 1 3.571 -0.595 3.645 H1 ATOM 5 C2 ACE 1 4.092 -0.518 1.576 C3 ATOM 6 O3 ACE 1 3.680 -1.852 1.327 O4 ATOM 7 N4 AAA 2 5.519 -0.494 1.839 N ATOM 8 H4 AAA 2 5.812 0.456 2.016 H1 ATOM 9 C5 AAA 2 6.237 -1.017 0.679 CA ATOM 10 H5 AAA 2 6.099 -0.340 -0.164 HA ATOM 11 C6 AAA 2 5.685 -2.449 0.544 C5 ATOM 12 O7 AAA 2 5.530 -3.153 1.613 O2 ATOM 13 CT8 AAA 2 7.732 -1.169 0.876 CB ATOM 14 H8 AAA 2 8.123 -1.913 0.183 HB1 ATOM 15 H8 AAA 2 7.941 -1.480 1.899 HB2 ATOM 16 CT9 AAA 2 8.402 0.231 0.594 CG ATOM 17 H9 AAA 2 8.017 0.943 1.324 HG1 ATOM 18 H9 AAA 2 8.114 0.547 -0.409 HG2 ATOM 19 C10 AAA 2 9.911 0.248 0.675 CD ATOM 20 H10 AAA 2 10.219 -0.145 1.644 HD ATOM 21 CT11 AAA 2 10.526 1.670 0.548 CE ATOM 22 H11 AAA 2 9.947 2.376 1.143 HE1 ATOM 23 H11 AAA 2 10.519 1.983 -0.496 HE2 ATOM 24 N12 AAA 2 11.869 1.622 1.028 NZ ATOM 25 H12 AAA 2 11.871 1.332 1.995 HZ1 ATOM 26 H12 AAA 2 12.287 2.538 0.951 HZ2 ATOM 27 H12 AAA 2 12.400 0.962 0.478 HZ3 ATOM 28 O13 AAA 2 10.363 -0.525 -0.484 O18 ATOM 29 C14 AAA 2 11.198 -1.622 -0.133 C22 ATOM 30 H14 AAA 2 10.726 -2.202 0.660 H22 ATOM 31 O15 AAA 2 12.424 -1.050 0.236 O13 ATOM 32 C16 AAA 2 13.449 -1.935 0.636 C21 ATOM 33 H16 AAA 2 13.158 -2.579 1.466 H21 ATOM 34 CT17 AAA 2 14.644 -1.039 1.133 C32 ATOM 35 H17 AAA 2 15.293 -0.822 0.284 H32 ATOM 36 H17 AAA 2 15.204 -1.593 1.887 H6 ATOM 37 O18 AAA 2 14.197 0.233 1.720 O17 ATOM 38 H18 AAA 2 13.706 0.708 1.045 H17 ATOM 39 C19 AAA 2 13.777 -2.977 -0.500 C19 ATOM 40 H19 AAA 2 14.544 -3.653 -0.122 H19 ATOM 41 O20 AAA 2 14.256 -2.380 -1.671 O15 ATOM 42 H20 AAA 2 13.573 -1.788 -1.995 H15 ATOM 43 C21 AAA 2 12.474 -3.656 -0.865 C18 ATOM 44 H21 AAA 2 12.122 -4.209 0.006 H18 ATOM 45 O22 AAA 2 12.648 -4.619 -1.942 O14 ATOM 46 H22 AAA 2 12.958 -4.139 -2.713 H14 ATOM 47 C23 AAA 2 11.425 -2.581 -1.261 C20 ATOM 48 H23 AAA 2 11.790 -1.990 -2.101 H20 ATOM 49 O24 AAA 2 10.253 -3.226 -1.644 O16 ATOM 50 H24 AAA 2 9.946 -3.740 -0.894 H16 ATOM 51 N25 NME 3 5.366 -2.963 -0.684 N10 ATOM 52 H25 NME 3 5.492 -2.402 -1.514 H10 ATOM 53 CT26 NME 3 4.853 -4.300 -0.792 CT2 ATOM 54 H26 NME 3 4.659 -4.531 -1.839 H2 ATOM 55 H26 NME 3 3.926 -4.380 -0.224 H2 ATOM 56 H26 NME 3 5.584 -5.003 -0.394 H2 CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 11 13 CONECT 10 9 CONECT 11 9 12 51 CONECT 12 11 CONECT 13 9 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 17 18 19 CONECT 17 16 CONECT 18 16 CONECT 19 16 20 21 28 CONECT 20 19 CONECT 21 19 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 25 26 27 CONECT 25 24 CONECT 26 24 CONECT 27 24 CONECT 28 19 29 CONECT 29 28 30 31 47 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 34 39 CONECT 33 32 CONECT 34 32 35 36 37 CONECT 35 34 CONECT 36 34 CONECT 37 34 38 CONECT 38 37 CONECT 39 32 40 41 43 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 CONECT 43 39 44 45 47 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 CONECT 47 29 43 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 CONECT 51 11 52 53 CONECT 52 51 CONECT 53 51 54 55 56 CONECT 54 53 CONECT 55 53 CONECT 56 53 END