From: Kristl A. <kr...@ph...> - 2005-10-24 15:24:10
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I have several txt files of coordinates (mostly heme type compounds) that I'd like to format correctly for pymol to be able to read. I've tried several things looking at PDBs with hemes, but can't figure it out. Will someone with more experience please show me how this should be formatted for pymol to read properly. Thanks! This is one of the files: (This is a heme type molecule, TPP-NO) FE 0.000000 0.000000 0.300000 N1 2.005000 0.000000 0.000000 CA1 2.847000 1.093360 0.000000 CB1 4.224580 0.677440 0.000000 HB1 5.116370 1.304200 0.000000 CB2 4.224580 -0.678560 -0.000000 HB2 5.115270 -1.306870 -0.000000 CA2 2.847000 -1.094470 -0.000000 CM1 2.473030 -2.474910 -0.000000 N2 0.000000 2.005000 -0.000000 CA3 -1.093360 2.847000 -0.000000 CB3 -0.677440 4.224580 -0.000000 HB3 -1.304200 5.116370 -0.000000 CB4 0.678560 4.224580 0.000000 HB4 1.306870 5.115270 0.000000 CA4 1.092590 2.847770 0.000000 CM2 2.473030 2.473800 0.000000 N3 -2.005000 0.000000 0.000000 CA5 -2.847000 -1.093360 0.000000 CB5 -4.224580 -0.677440 0.000000 HB5 -5.116370 -1.304200 0.000000 CB6 -4.224580 0.678560 -0.000000 HB6 -5.115270 1.306870 -0.000000 CA6 -2.847000 1.093360 -0.000000 CM3 -2.472040 2.473520 -0.000000 N4 0.000000 -2.005000 -0.000000 CA7 1.092590 -2.848880 -0.000000 CB7 0.674720 -4.225870 -0.000000 HB7 1.300210 -5.118550 -0.000000 CB8 -0.681280 -4.223950 0.000000 HB8 -1.310860 -5.113740 0.000000 CA8 -1.093360 -2.847000 0.000000 CM4 -2.472890 -2.469800 0.000000 C1 3.540060 -3.541940 0.000000 C12 4.027960 -4.029840 -1.195110 H12 3.642590 -3.644470 -2.139080 C13 5.003770 -5.005650 -1.195110 H13 5.389140 -5.391020 -2.139080 C14 5.491670 -5.493550 0.000000 H14 6.262420 -6.264300 0.000000 C15 5.003770 -5.005650 1.195120 H15 5.389140 -5.391020 2.139080 C16 4.027960 -4.029840 1.195120 H16 3.642590 -3.644470 2.139080 C2 3.540050 3.540820 0.000000 C22 4.027960 4.028730 -1.195120 H22 3.642580 3.643350 -2.139080 C23 5.003770 5.004540 -1.195120 H23 5.389140 5.389910 -2.139080 C24 5.491670 5.492440 0.000000 H24 6.262420 6.263190 0.000000 C25 5.003770 5.004540 1.195110 H25 5.389140 5.389910 2.139080 C26 4.027960 4.028730 1.195110 H26 3.642590 3.643350 2.139080 C3 -3.538280 3.541340 0.000000 C32 -4.025820 4.029600 -1.195120 H32 -3.640730 3.643940 -2.139080 C33 -5.000900 5.006130 -1.195120 H33 -5.385990 5.391790 -2.139080 C34 -5.488440 5.494400 0.000000 H34 -6.258620 6.265720 0.000000 C35 -5.000900 5.006130 1.195110 H35 -5.385990 5.391790 2.139080 C36 -4.025820 4.029600 1.195110 H36 -3.640730 3.643940 2.139080 C4 -3.542500 -3.534230 0.000000 C42 -4.031590 -4.020950 -1.195110 H42 -3.645280 -3.636510 -2.139080 C43 -5.009760 -4.994380 -1.195110 H43 -5.396070 -5.378820 -2.139080 C44 -5.498850 -5.481100 0.000000 H44 -6.271460 -6.249970 0.000000 C45 -5.009760 -4.994380 1.195120 H45 -5.396070 -5.378820 2.139080 C46 -4.031590 -4.020950 1.195120 H46 -3.645280 -3.636510 2.139080 N 0.135400 0.113610 1.981740 O 0.660820 0.554490 2.898570 |