! Topology definitions for palmitoyl-cystein (CYP) ! Use at your own risk! ! Compiled by: ! Jan Saam ! Humboldt-University Berlin ! Medizinische Fakultät (Charité) ! Institute for Biochemisty ! Monbijoustr. 2 ! 10117 Berlin ! Germany ! phone: +49 30 450 528 449 ! email: saam@charite.de RESI CYP 0.00 ! Cystein-Palmitate ! from PALM (based on methylsulfate) ! and CYS GROUP ATOM N NH1 -0.47 ! | ATOM HN H 0.31 ! HN-N ATOM CA CT1 0.07 ! | HB1 ATOM HA HB 0.09 ! | | GROUP ! HA-CA--CB--SG ATOM CB CT2 -0.05 ! | | | ATOM HB1 HA 0.09 ! | HB2 | (HG1) ATOM HB2 HA 0.09 ! O=C | ATOM SG S -0.34 ! | | !ATOM HG1 HS 0.16 | GROUP ! | ATOM C C 0.51 ! | ATOM O O -0.51! | ! | GROUP ! | (O2) ATOM C1 CL 0.63 ! | ATOM O1 OBL -0.52 ! O1=C1 !ATOM O2 OCL -0.76 ! | ! | ATOM C2 CTL2 -0.08 ! H2A-C2-H2B ATOM H2A HAL2 0.09 ! | ATOM H2B HAL2 0.09 ! | GROUP ! | ATOM C3 CTL2 -0.18 ! H3A-C3-H3B ATOM H3A HAL2 0.09 ! | ATOM H3B HAL2 0.09 ! | GROUP ! | ATOM C4 CTL2 -0.18 ! H4A-C4-H4B ATOM H4A HAL2 0.09 ! | ATOM H4B HAL2 0.09 ! | GROUP ! | ATOM C5 CTL2 -0.18 ! H5A-C5-H5B ATOM H5A HAL2 0.09 ! | ATOM H5B HAL2 0.09 ! | GROUP ! | ATOM C6 CTL2 -0.18 ! H6A-C6-H6B ATOM H6A HAL2 0.09 ! | ATOM H6B HAL2 0.09 ! | GROUP ! | ATOM C7 CTL2 -0.18 ! H7A-C7-H7B ATOM H7A HAL2 0.09 ! | ATOM H7B HAL2 0.09 ! | GROUP ! | ATOM C8 CTL2 -0.18 ! H8A-C8-H8B ATOM H8A HAL2 0.09 ! | ATOM H8B HAL2 0.09 ! | GROUP ! | ATOM C9 CTL2 -0.18 ! H9A-C9-H9B ATOM H9A HAL2 0.09 ! | ATOM H9B HAL2 0.09 ! | GROUP ! | ATOM C10 CTL2 -0.18 ! H10A-C10-H10B ATOM H10A HAL2 0.09 ! | ATOM H10B HAL2 0.09 ! | GROUP ! | ATOM C11 CTL2 -0.18 ! H11A-C11-H11B ATOM H11A HAL2 0.09 ! | ATOM H11B HAL2 0.09 ! | GROUP ! | ATOM C12 CTL2 -0.18 ! H12A-C12-H12B ATOM H12A HAL2 0.09 ! | ATOM H12B HAL2 0.09 ! | GROUP ! | ATOM C13 CTL2 -0.18 ! H13A-C13-H13B ATOM H13A HAL2 0.09 ! | ATOM H13B HAL2 0.09 ! | GROUP ! | ATOM C14 CTL2 -0.18 ! H14A-C14-H14B ATOM H14A HAL2 0.09 ! | ATOM H14B HAL2 0.09 ! | GROUP ! | ATOM C15 CTL2 -0.18 ! H15A-C15-H15B ATOM H15A HAL2 0.09 ! | ATOM H15B HAL2 0.09 ! | GROUP ! | ATOM C16 CTL3 -0.27 ! H16A-C16-H16B ATOM H16A HAL3 0.09 ! | ATOM H16B HAL3 0.09 ! H16C ATOM H16C HAL3 0.09 ! BOND CB CA SG CB N HN N CA BOND C CA C +N CA HA CB HB1 BOND CB HB2 SG C1 DOUBLE O C BOND C1 O1 BOND C1 C2 C2 H2A C2 H2B BOND C2 C3 C3 H3A C3 H3B BOND C3 C4 C4 H4A C4 H4B BOND C4 C5 C5 H5A C5 H5B BOND C5 C6 C6 H6A C6 H6B BOND C6 C7 C7 H7A C7 H7B BOND C7 C8 C8 H8A C8 H8B BOND C8 C9 C9 H9A C9 H9B BOND C9 C10 C10 H10A C10 H10B BOND C10 C11 C11 H11A C11 H11B BOND C11 C12 C12 H12A C12 H12B BOND C12 C13 C13 H13A C13 H13B BOND C13 C14 C14 H14A C14 H14B BOND C14 C15 C15 H15A C15 H15B BOND C15 C16 C16 H16A C16 H16B C16 H16C IMPR C1 O1 C2 SG IMPR N -C CA HN C CA +N O DONOR HN N ACCEPTOR O C ACCEPTOR O1 C1 IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982 IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202 IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498 IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306 IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548 IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584 IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837 IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359 IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134 IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124 IC CA CB SG C1 1.5584 113.8700 176.9600 97.1500 1.3341 !IC table insufficent to create cartesian coordinates IC O1 C2 *C1 SG 1.58 120 180.00 120 1.33 IC O1 C1 C2 C3 1.58 120 180.00 109 1.58 IC C3 C1 *C2 H2A 1.58 109 120.00 109 1.10 IC C3 C1 *C2 H2B 1.58 109 -120.00 109 1.10 IC C1 C2 C3 C4 1.58 109 180.00 109 1.58 IC C4 C2 *C3 H3A 1.58 109 120.00 109 1.10 IC C4 C2 *C3 H3B 1.58 109 -120.00 109 1.10 IC C2 C3 C4 C5 1.58 109 180.00 109 1.58 IC C5 C3 *C4 H4A 1.58 109 120.00 109 1.10 IC C5 C3 *C4 H4B 1.58 109 -120.00 109 1.10 IC C3 C4 C5 C6 1.58 109 180.00 109 1.58 IC C6 C4 *C5 H5A 1.58 109 120.00 109 1.10 IC C6 C4 *C5 H5B 1.58 109 -120.00 109 1.10 IC C4 C5 C6 C7 1.58 109 180.00 109 1.58 IC C7 C5 *C6 H6A 1.58 109 120.00 109 1.10 IC C7 C5 *C6 H6B 1.58 109 -120.00 109 1.10 IC C5 C6 C7 C8 1.58 109 180.00 109 1.58 IC C8 C6 *C7 H7A 1.58 109 120.00 109 1.10 IC C8 C6 *C7 H7B 1.58 109 -120.00 109 1.10 IC C6 C7 C8 C9 1.58 109 180.00 109 1.58 IC C9 C7 *C8 H8A 1.58 109 120.00 109 1.10 IC C9 C7 *C8 H8B 1.58 109 -120.00 109 1.10 IC C7 C8 C9 C10 1.58 109 180.00 109 1.58 IC C10 C8 *C9 H9A 1.58 109 120.00 109 1.10 IC C10 C8 *C9 H9B 1.58 109 -120.00 109 1.10 IC C8 C9 C10 C11 1.58 109 180.00 109 1.58 IC C11 C9 *C10 H10A 1.58 109 120.00 109 1.10 IC C11 C9 *C10 H10B 1.58 109 -120.00 109 1.10 IC C9 C10 C11 C12 1.58 109 180.00 109 1.58 IC C12 C10 *C11 H11A 1.58 109 120.00 109 1.10 IC C12 C10 *C11 H11B 1.58 109 -120.00 109 1.10 IC C10 C11 C12 C13 1.58 109 180.00 109 1.58 IC C13 C11 *C12 H12A 1.58 109 120.00 109 1.10 IC C13 C11 *C12 H12B 1.58 109 -120.00 109 1.10 IC C11 C12 C13 C14 1.58 109 180.00 109 1.58 IC C14 C12 *C13 H13A 1.58 109 120.00 109 1.10 IC C14 C12 *C13 H13B 1.58 109 -120.00 109 1.10 IC C12 C13 C14 C15 1.58 109 180.00 109 1.58 IC C15 C13 *C14 H14A 1.58 109 120.00 109 1.10 IC C15 C13 *C14 H14B 1.58 109 -120.00 109 1.10 IC C13 C14 C15 C16 1.58 109 180.00 109 1.58 IC C16 C14 *C15 H15A 1.58 109 120.00 109 1.10 IC C16 C14 *C15 H15B 1.58 109 -120.00 109 1.10 IC C14 C15 C16 H16A 1.58 109 180.00 109 1.58 IC H16A C15 *C16 H16B 1.10 109 120.00 109 1.10 IC H16A C15 *C16 H16C 1.10 109 -120.00 109 1.10