* Topologies generated by * CHARMM General Force Field (CGenFF) program version 1.0.0 * 36 1 ! "penalty" is the highest penalty score of the associated parameters. ! Penalties lower than 10 indicate the analogy is fair; penalties between 10 ! and 50 mean some basic validation is recommended; penalties higher than ! 50 indicate poor analogy and mandate extensive validation/optimization. RESI LIG 0.000 ! param penalty= 160.800 ; charge penalty= 94.178 GROUP ATOM C3 CG3RC1 -0.1320 ATOM C1 CG3RC1 -0.0020 ATOM H2 HGA1 0.0900 GROUP ATOM C2 CG3C51 -0.0940 ATOM C7 CG311 -0.0940 ATOM H1 HGA1 0.0900 ATOM H9 HGA1 0.0900 GROUP ATOM C13 CG331 -0.2720 ATOM H18 HGA3 0.0900 ATOM H19 HGA3 0.0900 ATOM H20 HGA3 0.0900 GROUP ATOM C11 CG321 -0.1720 ATOM C14 CG321 -0.1750 ATOM H15 HGA2 0.0900 ATOM H16 HGA2 0.0900 ATOM H21 HGA2 0.0900 ATOM H22 HGA2 0.0900 GROUP ATOM C16 CG321 -0.1710 ATOM C18 CG311 -0.0830 ATOM H25 HGA2 0.0900 ATOM H24 HGA2 0.0900 ATOM H27 HGA1 0.0900 GROUP ATOM C22 CG331 -0.2710 ATOM H33 HGA3 0.0900 ATOM H34 HGA3 0.0900 ATOM H35 HGA3 0.0900 GROUP ATOM C21 CG331 -0.2710 ATOM H32 HGA3 0.0900 ATOM H30 HGA3 0.0900 ATOM H31 HGA3 0.0900 GROUP ATOM C4 CG3C52 -0.1810 ATOM C5 CG3C52 -0.1810 ATOM H4 HGA2 0.0900 ATOM H3 HGA2 0.0900 ATOM H5 HGA2 0.0900 ATOM H6 HGA2 0.0900 GROUP ATOM C8 CG331 -0.2700 ATOM H10 HGA3 0.0900 ATOM H11 HGA3 0.0900 ATOM H12 HGA3 0.0900 GROUP ATOM C6 CG321 -0.1920 ATOM C10 CG321 -0.1690 ATOM H8 HGA2 0.0900 ATOM H7 HGA2 0.0900 ATOM H13 HGA2 0.0900 ATOM H14 HGA2 0.0900 GROUP ATOM C12 CG2DC1 -0.1570 ATOM C9 CG2DC1 0.0350 ATOM H17 HGA4 0.1500 GROUP ATOM C15 CG2DC2 -0.1480 ATOM C17 CG2DC2 -0.1490 ATOM H23 HGA4 0.1500 ATOM H26 HGA4 0.1500 GROUP ATOM C19 CG2DC1 0.0190 ATOM C23 CG2DC1 0.0030 GROUP ATOM C27 CG331 -0.2680 ATOM H43 HGA3 0.0900 ATOM H42 HGA3 0.0900 ATOM H41 HGA3 0.0900 GROUP ATOM C25 CG321 -0.1820 ATOM C26 CG321 -0.1800 ATOM H38 HGA2 0.0900 ATOM H37 HGA2 0.0900 ATOM H39 HGA2 0.0900 ATOM H40 HGA2 0.0900 GROUP ATOM C24 CG311 0.1400 ATOM C20 CG321 -0.2010 ATOM H36 HGA1 0.0900 ATOM H29 HGA2 0.0900 ATOM H28 HGA2 0.0900 GROUP ATOM O OG311 -0.6510 ATOM H44 HGP1 0.4190 BOND O C24 BOND O H44 BOND C1 C2 BOND C1 C3 BOND C1 C6 BOND C1 C8 BOND C2 C4 BOND C2 C7 BOND C2 H1 BOND C3 C5 BOND C3 C9 BOND C3 H2 BOND C4 C5 BOND C4 H3 BOND C4 H4 BOND C5 H5 BOND C5 H6 BOND C6 C10 BOND C6 H7 BOND C6 H8 BOND C7 C11 BOND C7 C13 BOND C7 H9 BOND C8 H10 BOND C8 H11 BOND C8 H12 BOND C9 C12 BOND C9 C15 BOND C10 C12 BOND C10 H13 BOND C10 H14 BOND C11 C14 BOND C11 H15 BOND C11 H16 BOND C12 H17 BOND C13 H18 BOND C13 H19 BOND C13 H20 BOND C14 C16 BOND C14 H21 BOND C14 H22 BOND C15 C17 BOND C15 H23 BOND C16 C18 BOND C16 H24 BOND C16 H25 BOND C17 C19 BOND C17 H26 BOND C18 C21 BOND C18 C22 BOND C18 H27 BOND C19 C20 BOND C19 C23 BOND C20 C24 BOND C20 H28 BOND C20 H29 BOND C21 H30 BOND C21 H31 BOND C21 H32 BOND C22 H33 BOND C22 H34 BOND C22 H35 BOND C23 C25 BOND C23 C27 BOND C24 C26 BOND C24 H36 BOND C25 C26 BOND C25 H37 BOND C25 H38 BOND C26 H39 BOND C26 H40 BOND C27 H41 BOND C27 H42 BOND C27 H43 CMAP C20 C19 C17 C15 C17 C15 C9 C3 END