Membrane protein tutorial for day 1, preliminary version (e4cbc07f) · Commits · courses / Gromacs

Membrane_protein/KZR8445.mol2

0 → 100644

+279 −0

Original line number	Diff line number	Diff line
		# created with PyMOL 2.3.0
		@<TRIPOS>MOLECULE
		KZR-8445
		133 136 1
		SMALL
		USER_CHARGES
		@<TRIPOS>ATOM
		1 C1 50.342 52.045 40.049 C.3 1 KZC501 0.000
		2 N1 50.575 50.529 39.898 N.pl3 1 KZC501 0.000
		3 O1 51.479 53.150 38.152 O.2 1 KZC501 0.000
		4 C2 50.416 52.663 38.575 C.2 1 KZC501 0.000
		5 N2 49.126 52.624 37.675 N.pl3 1 KZC501 0.000
		6 O2 50.692 52.842 34.342 O.co2 1 KZC501 0.000
		7 C3 51.463 52.686 41.005 C.3 1 KZC501 0.000
		8 N3 49.953 45.857 34.266 N.1 1 KZC501 0.000
		9 O3 54.269 50.912 35.137 O.2 1 KZC501 0.000
		10 C4 51.102 52.362 42.573 C.3 1 KZC501 0.000
		11 N4 53.196 51.674 37.180 N.pl3 1 KZC501 0.000
		12 O4 50.681 51.025 35.879 O.3 1 KZC501 0.000
		13 C5 49.491 52.390 42.787 C.3 1 KZC501 0.000
		14 N5 54.769 50.413 39.862 N.pl3 1 KZC501 0.000
		15 O5 54.475 52.821 40.168 O.2 1 KZC501 0.000
		16 C6 51.680 50.898 42.980 C.3 1 KZC501 0.000
		17 N6 53.550 47.073 39.813 N.pl3 1 KZC501 0.000
		18 O6 52.545 48.689 38.289 O.2 1 KZC501 0.000
		19 C7 47.827 52.000 38.237 C.3 1 KZC501 0.000
		20 N7 50.233 47.339 41.407 N.pl3 1 KZC501 0.000
		21 O7 52.048 45.977 42.345 O.2 1 KZC501 0.000
		22 C8 49.143 53.192 36.241 C.3 1 KZC501 0.000
		23 N8 48.666 44.032 38.119 N.2 1 KZC501 0.000
		24 O8 48.338 49.999 40.730 O.2 1 KZC501 0.000
		25 C9 49.521 54.751 36.248 C.3 1 KZC501 0.000
		26 C10 50.226 52.368 35.397 C.2 1 KZC501 0.000
		27 C11 53.197 51.027 35.767 C.2 1 KZC501 0.000
		28 C12 51.823 50.501 35.114 C.3 1 KZC501 0.000
		29 C13 51.803 48.886 35.135 C.3 1 KZC501 0.000
		30 C14 50.332 48.332 35.533 C.3 1 KZC501 0.000
		31 C15 50.114 46.911 34.806 C.1 1 KZC501 0.000
		32 C16 54.513 52.163 37.765 C.3 1 KZC501 0.000
		33 C17 54.575 51.878 39.357 C.2 1 KZC501 0.000
		34 C18 54.640 53.742 37.507 C.3 1 KZC501 0.000
		35 C19 55.666 53.974 36.271 C.3 1 KZC501 0.000
		36 C20 54.835 50.098 41.375 C.3 1 KZC501 0.000
		37 C21 54.895 49.284 38.836 C.3 1 KZC501 0.000
		38 C22 56.214 48.426 39.163 C.3 1 KZC501 0.000
		39 C23 53.565 48.363 38.925 C.2 1 KZC501 0.000
		40 C24 57.554 49.217 38.610 C.3 1 KZC501 0.000
		41 C25 57.272 49.885 37.147 C.3 1 KZC501 0.000
		42 C26 58.023 50.373 39.650 C.3 1 KZC501 0.000
		43 C27 52.264 46.223 39.883 C.3 1 KZC501 0.000
		44 C28 51.551 46.471 41.313 C.2 1 KZC501 0.000
		45 C29 52.643 44.682 39.725 C.3 1 KZC501 0.000
		46 C30 53.529 44.509 38.373 C.3 1 KZC501 0.000
		47 C31 49.617 47.949 40.140 C.3 1 KZC501 0.000
		48 C32 49.562 47.571 42.781 C.3 1 KZC501 0.000
		49 C33 49.419 49.548 40.298 C.2 1 KZC501 0.000
		50 C34 48.166 47.328 39.890 C.3 1 KZC501 0.000
		51 C35 48.350 45.746 39.476 C.2 1 KZC501 0.000
		52 C36 48.527 45.415 38.280 C.2 1 KZC501 0.000
		53 C37 48.315 44.730 40.482 C.2 1 KZC501 0.000
		54 C38 48.162 44.516 41.862 C.2 1 KZC501 0.000
		55 C39 48.540 43.332 39.617 C.2 1 KZC501 0.000
		56 C40 48.195 43.248 42.482 C.2 1 KZC501 0.000
		57 C41 48.892 43.281 36.785 C.3 1 KZC501 0.000
		58 C42 48.572 41.973 40.279 C.2 1 KZC501 0.000
		59 C43 48.388 41.959 41.795 C.2 1 KZC501 0.000
		60 C44 47.600 42.338 36.511 C.2 1 KZC501 0.000
		61 C45 46.316 42.863 36.671 C.2 1 KZC501 0.000
		62 C46 45.033 41.930 36.399 C.2 1 KZC501 0.000
		63 C47 45.208 40.607 36.008 C.2 1 KZC501 0.000
		64 C48 46.692 40.006 35.829 C.2 1 KZC501 0.000
		65 C49 47.805 40.808 36.060 C.2 1 KZC501 0.000
		66 BR1 43.583 39.422 35.660 Br 1 KZC501 0.000
		67 F1 54.918 54.213 35.067 F 1 KZC501 0.000
		68 F2 56.502 55.099 36.575 F 1 KZC501 0.000
		69 F3 56.486 52.805 36.100 F 1 KZC501 0.000
		70 F4 54.845 45.037 38.608 F 1 KZC501 0.000
		71 F5 53.617 43.120 38.023 F 1 KZC501 0.000
		72 F6 52.901 45.230 37.298 F 1 KZC501 0.000
		73 H01 49.376 52.259 40.507 H 1 KZC501 0.000
		74 H02 51.454 50.175 39.549 H 1 KZC501 0.000
		75 H03 51.490 53.765 40.856 H 1 KZC501 0.000
		76 H04 52.436 52.260 40.761 H 1 KZC501 0.000
		77 H05 51.562 53.120 43.207 H 1 KZC501 0.000
		78 H06 52.336 51.768 37.701 H 1 KZC501 0.000
		79 H07 48.996 52.117 41.855 H 1 KZC501 0.000
		80 H08 49.215 51.679 43.566 H 1 KZC501 0.000
		81 H09 49.181 53.392 43.083 H 1 KZC501 0.000
		82 H10 52.622 51.016 43.515 H 1 KZC501 0.000
		83 H11 50.961 50.388 43.621 H 1 KZC501 0.000
		84 H12 51.846 50.309 42.078 H 1 KZC501 0.000
		85 H13 54.372 46.801 40.333 H 1 KZC501 0.000
		86 H14 47.021 52.128 37.515 H 1 KZC501 0.000
		87 H15 47.984 50.937 38.421 H 1 KZC501 0.000
		88 H16 47.560 52.495 39.170 H 1 KZC501 0.000
		89 H17 48.154 53.094 35.794 H 1 KZC501 0.000
		90 H18 50.471 54.896 35.734 H 1 KZC501 0.000
		91 H19 48.742 55.317 35.736 H 1 KZC501 0.000
		92 H20 49.608 55.100 37.277 H 1 KZC501 0.000
		93 H21 51.752 50.849 34.083 H 1 KZC501 0.000
		94 H22 52.519 48.538 35.879 H 1 KZC501 0.000
		95 H23 52.071 48.512 34.147 H 1 KZC501 0.000
		96 H24 49.566 49.039 35.214 H 1 KZC501 0.000
		97 H25 50.264 48.208 36.614 H 1 KZC501 0.000
		98 H26 55.333 51.630 37.284 H 1 KZC501 0.000
		99 H27 55.011 54.241 38.402 H 1 KZC501 0.000
		100 H28 53.663 54.156 37.259 H 1 KZC501 0.000
		101 H29 55.053 51.012 41.927 H 1 KZC501 0.000
		102 H30 53.878 49.695 41.705 H 1 KZC501 0.000
		103 H31 55.621 49.366 41.560 H 1 KZC501 0.000
		104 H32 54.985 49.681 37.825 H 1 KZC501 0.000
		105 H33 56.142 47.457 38.669 H 1 KZC501 0.000
		106 H34 56.296 48.285 40.241 H 1 KZC501 0.000
		107 H35 58.352 48.480 38.519 H 1 KZC501 0.000
		108 H36 56.496 50.645 37.239 H 1 KZC501 0.000
		109 H37 58.188 50.344 36.774 H 1 KZC501 0.000
		110 H38 56.943 49.113 36.452 H 1 KZC501 0.000
		111 H39 58.912 50.870 39.263 H 1 KZC501 0.000
		112 H40 57.222 51.103 39.769 H 1 KZC501 0.000
		113 H41 58.251 49.923 40.616 H 1 KZC501 0.000
		114 H42 51.582 46.507 39.082 H 1 KZC501 0.000
		115 H43 51.738 44.078 39.660 H 1 KZC501 0.000
		116 H44 53.220 44.353 40.589 H 1 KZC501 0.000
		117 H45 50.295 47.732 39.314 H 1 KZC501 0.000
		118 H46 48.550 47.166 42.764 H 1 KZC501 0.000
		119 H47 50.140 47.070 43.558 H 1 KZC501 0.000
		120 H48 49.521 48.640 42.990 H 1 KZC501 0.000
		121 H49 47.657 47.869 39.093 H 1 KZC501 0.000
		122 H50 47.569 47.406 40.799 H 1 KZC501 0.000
		123 H51 48.568 46.127 37.455 H 1 KZC501 0.000
		124 H52 48.007 45.388 42.497 H 1 KZC501 0.000
		125 H53 48.066 43.220 43.564 H 1 KZC501 0.000
		126 H54 49.796 42.675 36.842 H 1 KZC501 0.000
		127 H55 49.006 43.998 35.972 H 1 KZC501 0.000
		128 H56 48.718 41.056 39.707 H 1 KZC501 0.000
		129 H57 48.399 41.022 42.353 H 1 KZC501 0.000
		130 H58 46.183 43.900 36.979 H 1 KZC501 0.000
		131 H59 44.028 42.335 36.521 H 1 KZC501 0.000
		132 H60 46.824 38.967 35.526 H 1 KZC501 0.000
		133 H61 48.809 40.402 35.936 H 1 KZC501 0.000
		@<TRIPOS>BOND
		1 1 2 1
		2 1 4 1
		3 1 7 1
		4 1 73 1
		5 2 74 1
		6 3 4 2
		7 4 5 1
		8 7 10 1
		9 7 75 1
		10 7 76 1
		11 10 13 1
		12 10 16 1
		13 10 77 1
		14 11 78 1
		15 13 79 1
		16 13 80 1
		17 13 81 1
		18 16 82 1
		19 16 83 1
		20 16 84 1
		21 17 85 1
		22 5 19 1
		23 19 86 1
		24 19 87 1
		25 19 88 1
		26 5 22 1
		27 22 25 1
		28 22 89 1
		29 25 90 1
		30 25 91 1
		31 25 92 1
		32 6 26 2
		33 12 26 1
		34 22 26 1
		35 9 27 2
		36 11 27 1
		37 27 28 1
		38 12 28 1
		39 28 29 1
		40 28 93 1
		41 29 30 1
		42 29 94 1
		43 29 95 1
		44 30 31 1
		45 30 96 1
		46 30 97 1
		47 8 31 3
		48 11 32 1
		49 32 33 1
		50 32 34 1
		51 32 98 1
		52 14 33 1
		53 15 33 2
		54 34 35 1
		55 34 99 1
		56 34 100 1
		57 35 67 1
		58 35 68 1
		59 35 69 1
		60 14 36 1
		61 36 101 1
		62 36 102 1
		63 36 103 1
		64 14 37 1
		65 37 38 1
		66 37 39 1
		67 37 104 1
		68 38 40 1
		69 38 105 1
		70 38 106 1
		71 17 39 1
		72 18 39 2
		73 40 41 1
		74 40 42 1
		75 40 107 1
		76 41 108 1
		77 41 109 1
		78 41 110 1
		79 42 111 1
		80 42 112 1
		81 42 113 1
		82 17 43 1
		83 43 44 1
		84 43 45 1
		85 43 114 1
		86 20 44 1
		87 21 44 2
		88 45 46 1
		89 45 115 1
		90 45 116 1
		91 46 70 1
		92 46 71 1
		93 46 72 1
		94 20 47 1
		95 47 49 1
		96 47 50 1
		97 47 117 1
		98 20 48 1
		99 48 118 1
		100 48 119 1
		101 48 120 1
		102 2 49 1
		103 24 49 2
		104 50 51 1
		105 50 121 1
		106 50 122 1
		107 51 52 ar
		108 51 53 ar
		109 23 52 ar
		110 52 123 1
		111 53 54 ar
		112 53 55 ar
		113 54 56 ar
		114 54 124 1
		115 23 55 ar
		116 55 58 ar
		117 56 59 ar
		118 56 125 1
		119 23 57 1
		120 57 60 1
		121 57 126 1
		122 57 127 1
		123 58 59 ar
		124 58 128 1
		125 59 129 1
		126 60 61 ar
		127 60 65 ar
		128 61 62 ar
		129 61 130 1
		130 62 63 ar
		131 62 131 1
		132 63 64 ar
		133 63 66 1
		134 64 65 ar
		135 64 132 1
		136 65 133 1
		@<TRIPOS>SUBSTRUCTURE
		1 KZC501 1 GROUP 1 D KZC

Membrane_protein/Sec61_KZR8445.pdb

0 → 100644

+3841 −0

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Membrane_protein/protlig.ipynb

0 → 100644

+951 −0

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