yep, I followed the tutorial
Why I have asked - it is because after the bilayer conversion I have:
ETATM 42 C12 PA 1 51.893 9.478 72.615 1.00 0.00 MEMB C
HETATM 43 H2R PA 1 52.092 10.482 72.205 1.00 0.00 MEMB H
HETATM 44 H2S PA 1 51.430 9.579 73.619 1.00 0.00 MEMB H
HETATM 92 C13 PA 1 50.927 8.722 71.681 1.00 0.00 MEMB C
HETATM 93 H3R PA 1 50.627 7.741 72.105 1.00 0.00 MEMB H
HETATM 94 H3S PA 1 51.417 8.528 70.700 1.00 0.00 MEMB H
HETATM 95 C14 PA 1 49.665 9.557 71.448 1.00 0.00 MEMB C
HETATM 96 H4R PA 1 49.976 10.507 70.960 1.00 0.00 MEMB H
HETATM 97 H4S PA 1 49.203 9.817 72.427 1.00 0.00 MEMB H
HETATM 98 C15 PA 1 48.624 8.838 70.580 1.00 0.00 MEMB C
HETATM 99 H5R PA 1 47.960 8.220 71.227 1.00 0.00 MEMB H
HETATM 100 H5S PA 1 49.163 8.147 69.893 1.00 0.00 MEMB H
HETATM 101 C16 PA 1 47.791 9.815 69.738 1.00 0.00 MEMB C
HETATM 102 H6R PA 1 48.442 10.662 69.417 1.00 0.00 MEMB H
HETATM 103 H6S PA 1 46.991 10.251 70.375 1.00 0.00 MEMB H
HETATM 104 C17 PA 1 47.196 9.177 68.469 1.00 0.00 MEMB C
HETATM 105 H7R PA 1 46.219 9.668 68.262 1.00 0.00 MEMB H
HETATM 106 H7S PA 1 46.993 8.096 68.646 1.00 0.00 MEMB H
HETATM 107 C18 PA 1 48.116 9.378 67.244 1.00 0.00 MEMB C
HETATM 108 H8R PA 1 49.021 8.751 67.373 1.00 0.00 MEMB H
HETATM 109 H8S PA 1 48.440 10.443 67.239 1.00 0.00 MEMB H
HETATM 110 C19 PA 1 47.449 9.077 65.886 1.00 0.00 MEMB C
HETATM 111 H9R PA 1 46.509 9.661 65.842 1.00 0.00 MEMB H
HETATM 112 H9S PA 1 47.180 8.000 65.849 1.00 0.00 MEMB H
HETATM 113 C110 PA 1 48.303 9.446 64.653 1.00 0.00 MEMB C
HETATM 114 H10R PA 1 49.346 9.097 64.826 1.00 0.00 MEMB H
HETATM 115 H10S PA 1 48.345 10.552 64.547 1.00 0.00 MEMB H
HETATM 116 C111 PA 1 47.820 8.851 63.312 1.00 0.00 MEMB C
HETATM 117 H11R PA 1 47.764 7.747 63.378 1.00 0.00 MEMB H
HETATM 118 H11S PA 1 48.581 9.099 62.537 1.00 0.00 MEMB H
HETATM 119 C112 PA 1 46.452 9.351 62.828 1.00 0.00 MEMB C
HETATM 120 H12R PA 1 46.278 10.381 63.199 1.00 0.00 MEMB H
HETATM 121 H12S PA 1 45.653 8.706 63.259 1.00 0.00 MEMB H
HETATM 122 C113 PA 1 46.317 9.373 61.295 1.00 0.00 MEMB C
HETATM 123 H13R PA 1 46.485 8.349 60.898 1.00 0.00 MEMB H
HETATM 124 H13S PA 1 47.098 10.044 60.868 1.00 0.00 MEMB H
HETATM 125 C114 PA 1 44.923 9.864 60.874 1.00 0.00 MEMB C
HETATM 126 H14R PA 1 44.802 10.901 61.261 1.00 0.00 MEMB H
HETATM 127 H14S PA 1 44.159 9.225 61.373 1.00 0.00 MEMB H
HETATM 128 C115 PA 1 44.653 9.865 59.361 1.00 0.00 MEMB C
HETATM 129 H15R PA 1 44.467 8.820 59.020 1.00 0.00 MEMB H
HETATM 130 H15S PA 1 45.561 10.230 58.830 1.00 0.00 MEMB H
HETATM 131 C116 PA 1 43.462 10.751 58.970 1.00 0.00 MEMB C
HETATM 132 H16R PA 1 42.514 10.351 59.388 1.00 0.00 MEMB H
HETATM 133 H16S PA 1 43.358 10.819 57.866 1.00 0.00 MEMB H
HETATM 134 H16T PA 1 43.606 11.778 59.370 1.00 0.00 MEMB H
HETATM 1 N31 PC 1 61.437 11.706 76.909 1.00 0.00 MEMB N
HETATM 2 C32 PC 1 60.270 12.523 76.385 1.00 0.00 MEMB C
HETATM 3 H2A PC 1 60.666 13.234 75.669 1.00 0.00 MEMB H
HETATM 4 H2B PC 1 59.904 13.131 77.217 1.00 0.00 MEMB H
HETATM 5 C33 PC 1 62.013 10.785 75.885 1.00 0.00 MEMB C
HETATM 6 H3A PC 1 62.438 11.312 75.036 1.00 0.00 MEMB H
HETATM 7 H3B PC 1 62.825 10.206 76.317 1.00 0.00 MEMB H
HETATM 8 H3C PC 1 61.275 10.086 75.513 1.00 0.00 MEMB H
HETATM 9 C34 PC 1 62.511 12.640 77.320 1.00 0.00 MEMB C
HETATM 10 H4A PC 1 62.944 13.114 76.446 1.00 0.00 MEMB H
HETATM 11 H4B PC 1 62.110 13.448 77.926 1.00 0.00 MEMB H
HETATM 12 H4C PC 1 63.293 12.118 77.844 1.00 0.00 MEMB H
HETATM 13 C35 PC 1 60.956 10.903 78.081 1.00 0.00 MEMB C
HETATM 14 H5A PC 1 60.724 11.540 78.924 1.00 0.00 MEMB H
HETATM 15 H5B PC 1 61.698 10.182 78.389 1.00 0.00 MEMB H
HETATM 16 H5C PC 1 60.042 10.371 77.808 1.00 0.00 MEMB H
HETATM 17 C31 PC 1 59.042 11.806 75.756 1.00 0.00 MEMB C
HETATM 18 H1A PC 1 59.405 11.262 74.850 1.00 0.00 MEMB H
HETATM 19 H1B PC 1 58.355 12.595 75.363 1.00 0.00 MEMB H
HETATM 20 P31 PC 1 57.053 11.363 77.439 1.00 0.00 MEMB P
HETATM 21 O33 PC 1 57.452 12.587 78.178 1.00 0.00 MEMB O
HETATM 22 O34 PC 1 56.546 10.245 78.289 1.00 0.00 MEMB O
HETATM 23 O32 PC 1 58.374 10.902 76.663 1.00 0.00 MEMB O
HETATM 24 O31 PC 1 56.037 11.754 76.295 1.00 0.00 MEMB O
HETATM 25 C3 PC 1 55.362 10.795 75.477 1.00 0.00 MEMB C
HETATM 26 HA PC 1 54.345 11.170 75.235 1.00 0.00 MEMB H
HETATM 27 HB PC 1 55.222 9.815 75.992 1.00 0.00 MEMB H
HETATM 28 C2 PC 1 56.094 10.548 74.132 1.00 0.00 MEMB C
HETATM 29 HX PC 1 57.145 10.281 74.404 1.00 0.00 MEMB H
HETATM 30 O21 PC 1 56.015 11.762 73.320 1.00 0.00 MEMB O
HETATM 31 C21 PC 1 57.036 11.881 72.487 1.00 0.00 MEMB C
HETATM 32 O22 PC 1 57.891 11.032 72.297 1.00 0.00 MEMB O
HETATM 36 C1 PC 1 55.468 9.317 73.407 1.00 0.00 MEMB C
HETATM 37 HR PC 1 55.391 8.504 74.171 1.00 0.00 MEMB H
HETATM 38 HS PC 1 56.158 8.966 72.609 1.00 0.00 MEMB H
HETATM 39 O11 PC 1 54.187 9.694 72.868 1.00 0.00 MEMB O
HETATM 40 C11 PC 1 53.224 8.795 72.812 1.00 0.00 MEMB C
HETATM 41 O12 PC 1 53.329 7.608 73.007 1.00 0.00 MEMB O
HETATM 33 C12 OL 1 57.151 13.320 71.994 1.00 0.00 MEMB C
HETATM 34 H2R OL 1 57.401 13.932 72.891 1.00 0.00 MEMB H
HETATM 35 H2S OL 1 56.187 13.680 71.592 1.00 0.00 MEMB H
HETATM 45 C13 OL 1 58.331 13.514 71.008 1.00 0.00 MEMB C
HETATM 46 H3R OL 1 59.253 13.094 71.472 1.00 0.00 MEMB H
HETATM 47 H3S OL 1 58.500 14.607 70.883 1.00 0.00 MEMB H
HETATM 48 C14 OL 1 58.164 12.894 69.615 1.00 0.00 MEMB C
HETATM 49 H4R OL 1 57.367 13.425 69.050 1.00 0.00 MEMB H
HETATM 50 H4S OL 1 57.861 11.826 69.713 1.00 0.00 MEMB H
HETATM 51 C15 OL 1 59.494 12.924 68.842 1.00 0.00 MEMB C
HETATM 52 H5R OL 1 60.238 12.340 69.434 1.00 0.00 MEMB H
HETATM 53 H5S OL 1 59.881 13.965 68.769 1.00 0.00 MEMB H
HETATM 54 C16 OL 1 59.423 12.290 67.446 1.00 0.00 MEMB C
HETATM 55 H6R OL 1 59.101 11.228 67.544 1.00 0.00 MEMB H
HETATM 56 H6S OL 1 60.444 12.293 67.005 1.00 0.00 MEMB H
HETATM 57 C17 OL 1 58.453 12.994 66.490 1.00 0.00 MEMB C
HETATM 58 H7R OL 1 58.598 14.091 66.570 1.00 0.00 MEMB H
HETATM 59 H7S OL 1 57.420 12.763 66.838 1.00 0.00 MEMB H
HETATM 60 C18 OL 1 58.630 12.536 65.026 1.00 0.00 MEMB C
HETATM 61 H8R OL 1 58.796 11.436 65.041 1.00 0.00 MEMB H
HETATM 62 H8S OL 1 59.545 13.000 64.592 1.00 0.00 MEMB H
HETATM 63 C19 OL 1 57.421 12.832 64.179 1.00 0.00 MEMB C
HETATM 64 H9R OL 1 56.628 13.394 64.692 1.00 0.00 MEMB H
HETATM 65 C110 OL 1 57.227 12.445 62.904 1.00 0.00 MEMB C
HETATM 66 H10R OL 1 56.274 12.702 62.416 1.00 0.00 MEMB H
HETATM 67 C111 OL 1 58.198 11.637 62.075 1.00 0.00 MEMB C
HETATM 68 H11R OL 1 59.239 11.971 62.280 1.00 0.00 MEMB H
HETATM 69 H11S OL 1 58.024 11.804 60.986 1.00 0.00 MEMB H
HETATM 70 C112 OL 1 58.089 10.125 62.355 1.00 0.00 MEMB C
HETATM 71 H12R OL 1 57.198 9.724 61.828 1.00 0.00 MEMB H
HETATM 72 H12S OL 1 57.926 9.945 63.443 1.00 0.00 MEMB H
HETATM 73 C113 OL 1 59.340 9.331 61.941 1.00 0.00 MEMB C
HETATM 74 H13R OL 1 60.128 9.548 62.701 1.00 0.00 MEMB H
HETATM 75 H13S OL 1 59.717 9.671 60.953 1.00 0.00 MEMB H
HETATM 76 C114 OL 1 59.123 7.808 61.923 1.00 0.00 MEMB C
HETATM 77 H14R OL 1 58.677 7.515 62.900 1.00 0.00 MEMB H
HETATM 78 H14S OL 1 60.112 7.302 61.841 1.00 0.00 MEMB H
HETATM 79 C115 OL 1 58.232 7.269 60.790 1.00 0.00 MEMB C
HETATM 80 H15R OL 1 58.801 7.274 59.835 1.00 0.00 MEMB H
HETATM 81 H15S OL 1 57.343 7.921 60.646 1.00 0.00 MEMB H
HETATM 82 C116 OL 1 57.732 5.855 61.128 1.00 0.00 MEMB C
HETATM 83 H16R OL 1 57.033 5.948 61.991 1.00 0.00 MEMB H
HETATM 84 H16S OL 1 58.584 5.219 61.457 1.00 0.00 MEMB H
HETATM 85 C117 OL 1 56.983 5.148 59.994 1.00 0.00 MEMB C
HETATM 86 H17R OL 1 57.681 4.926 59.154 1.00 0.00 MEMB H
HETATM 87 H17S OL 1 56.198 5.837 59.608 1.00 0.00 MEMB H
HETATM 88 C118 OL 1 56.319 3.855 60.475 1.00 0.00 MEMB C
HETATM 89 H18R OL 1 55.789 3.337 59.650 1.00 0.00 MEMB H
HETATM 90 H18S OL 1 55.577 4.084 61.270 1.00 0.00 MEMB H
HETATM 91 H18T OL 1 57.074 3.159 60.899 1.00 0.00 MEMB H
TER
which is correct.
but after tleap processing I have another format:
ATOM 13279 C12 OL 490 -17.118 27.667 -14.880 1.00 0.00
ATOM 13280 H2R OL 490 -17.026 28.459 -15.652 1.00 0.00
ATOM 13281 H2S OL 490 -16.358 27.856 -14.096 1.00 0.00
ATOM 13282 C13 OL 490 -18.536 27.693 -14.262 1.00 0.00
ATOM 13283 H3R OL 490 -19.261 27.220 -14.959 1.00 0.00
ATOM 13284 H3S OL 490 -18.812 28.769 -14.139 1.00 0.00
ATOM 13285 C14 OL 490 -18.693 27.019 -12.890 1.00 0.00
ATOM 13286 H4R OL 490 -17.932 27.432 -12.193 1.00 0.00
ATOM 13287 H4S OL 490 -18.525 25.922 -12.980 1.00 0.00
ATOM 13288 C15 OL 490 -20.110 27.252 -12.322 1.00 0.00
ATOM 13289 H5R OL 490 -20.840 26.681 -12.940 1.00 0.00
ATOM 13290 H5S OL 490 -20.361 28.331 -12.432 1.00 0.00
ATOM 13291 C16 OL 490 -20.278 26.844 -10.847 1.00 0.00
ATOM 13292 H6R OL 490 -19.439 27.273 -10.256 1.00 0.00
ATOM 13293 H6S OL 490 -20.201 25.735 -10.784 1.00 0.00
ATOM 13294 C17 OL 490 -21.625 27.294 -10.230 1.00 0.00
ATOM 13295 H7R OL 490 -22.297 26.407 -10.207 1.00 0.00
ATOM 13296 H7S OL 490 -22.097 28.045 -10.902 1.00 0.00
ATOM 13297 C18 OL 490 -21.516 27.913 -8.809 1.00 0.00
ATOM 13298 H8R OL 490 -20.935 28.860 -8.889 1.00 0.00
ATOM 13299 H8S OL 490 -20.926 27.216 -8.181 1.00 0.00
ATOM 13300 C19 OL 490 -22.876 28.176 -8.191 1.00 0.00
ATOM 13301 H9R OL 490 -23.713 27.776 -8.781 1.00 0.00
ATOM 13302 C110 OL 490 -23.170 28.842 -7.052 1.00 0.00
ATOM 13303 H10R OL 490 -24.228 28.940 -6.751 1.00 0.00
ATOM 13304 C111 OL 490 -22.212 29.531 -6.111 1.00 0.00
ATOM 13305 H11R OL 490 -22.403 30.623 -6.147 1.00 0.00
ATOM 13306 H11S OL 490 -21.153 29.387 -6.413 1.00 0.00
ATOM 13307 C112 OL 490 -22.371 29.083 -4.639 1.00 0.00
ATOM 13308 H12R OL 490 -22.279 27.978 -4.559 1.00 0.00
ATOM 13309 H12S OL 490 -23.383 29.355 -4.264 1.00 0.00
ATOM 13310 C113 OL 490 -21.312 29.716 -3.725 1.00 0.00
ATOM 13311 H13R OL 490 -20.303 29.409 -4.085 1.00 0.00
ATOM 13312 H13S OL 490 -21.431 29.318 -2.692 1.00 0.00
ATOM 13313 C114 OL 490 -21.393 31.247 -3.674 1.00 0.00
ATOM 13314 H14R OL 490 -22.399 31.542 -3.303 1.00 0.00
ATOM 13315 H14S OL 490 -21.269 31.682 -4.691 1.00 0.00
ATOM 13316 C115 OL 490 -20.304 31.857 -2.788 1.00 0.00
ATOM 13317 H15R OL 490 -20.182 32.929 -3.066 1.00 0.00
ATOM 13318 H15S OL 490 -19.339 31.346 -2.981 1.00 0.00
ATOM 13319 C116 OL 490 -20.640 31.771 -1.303 1.00 0.00
ATOM 13320 H16R OL 490 -20.635 30.711 -0.964 1.00 0.00
ATOM 13321 H16S OL 490 -21.665 32.172 -1.140 1.00 0.00
ATOM 13322 C117 OL 490 -19.674 32.562 -0.428 1.00 0.00
ATOM 13323 H17R OL 490 -19.616 33.609 -0.807 1.00 0.00
ATOM 13324 H17S OL 490 -18.655 32.123 -0.493 1.00 0.00
ATOM 13325 C118 OL 490 -20.156 32.530 1.015 1.00 0.00
ATOM 13326 H18R OL 490 -21.111 33.097 1.104 1.00 0.00
ATOM 13327 H18S OL 490 -19.410 32.922 1.725 1.00 0.00
ATOM 13328 H18T OL 490 -20.308 31.493 1.344 1.00 0.00
TER
ATOM 13329 C116 PA 491 29.341 28.656 3.248 1.00 0.00
ATOM 13330 H16R PA 491 29.704 29.621 3.659 1.00 0.00
ATOM 13331 H16S PA 491 29.905 27.842 3.740 1.00 0.00
ATOM 13332 H16T PA 491 28.270 28.530 3.512 1.00 0.00
ATOM 13333 C115 PA 491 29.556 28.584 1.733 1.00 0.00
ATOM 13334 H15R PA 491 29.280 29.559 1.272 1.00 0.00
ATOM 13335 H15S PA 491 30.637 28.412 1.522 1.00 0.00
ATOM 13336 C114 PA 491 28.739 27.477 1.051 1.00 0.00
ATOM 13337 H14R PA 491 28.865 26.524 1.606 1.00 0.00
ATOM 13338 H14S PA 491 27.662 27.746 1.112 1.00 0.00
ATOM 13339 C113 PA 491 29.141 27.265 -0.416 1.00 0.00
ATOM 13340 H13R PA 491 29.208 28.257 -0.914 1.00 0.00
ATOM 13341 H13S PA 491 30.153 26.801 -0.451 1.00 0.00
ATOM 13342 C112 PA 491 28.157 26.371 -1.189 1.00 0.00
ATOM 13343 H12R PA 491 28.107 25.391 -0.672 1.00 0.00
ATOM 13344 H12S PA 491 27.144 26.829 -1.153 1.00 0.00
ATOM 13345 C111 PA 491 28.571 26.159 -2.653 1.00 0.00
ATOM 13346 H11R PA 491 28.440 27.120 -3.200 1.00 0.00
ATOM 13347 H11S PA 491 29.649 25.887 -2.695 1.00 0.00
ATOM 13348 C110 PA 491 27.778 25.080 -3.404 1.00 0.00
ATOM 13349 H10R PA 491 27.842 24.099 -2.887 1.00 0.00
ATOM 13350 H10S PA 491 26.707 25.367 -3.428 1.00 0.00
ATOM 13351 C19 PA 491 28.287 24.924 -4.841 1.00 0.00
ATOM 13352 H9R PA 491 29.288 24.436 -4.821 1.00 0.00
ATOM 13353 H9S PA 491 28.422 25.935 -5.289 1.00 0.00
ATOM 13354 C18 PA 491 27.332 24.132 -5.740 1.00 0.00
ATOM 13355 H8R PA 491 26.327 24.064 -5.269 1.00 0.00
ATOM 13356 H8S PA 491 27.202 24.714 -6.678 1.00 0.00
ATOM 13357 C17 PA 491 27.897 22.745 -6.076 1.00 0.00
ATOM 13358 H7R PA 491 28.924 22.881 -6.481 1.00 0.00
ATOM 13359 H7S PA 491 27.975 22.147 -5.139 1.00 0.00
ATOM 13360 C16 PA 491 27.080 21.947 -7.101 1.00 0.00
ATOM 13361 H6R PA 491 27.539 20.943 -7.238 1.00 0.00
ATOM 13362 H6S PA 491 26.065 21.770 -6.680 1.00 0.00
ATOM 13363 C15 PA 491 26.936 22.625 -8.478 1.00 0.00
ATOM 13364 H5R PA 491 26.118 22.075 -8.990 1.00 0.00
ATOM 13365 H5S PA 491 26.609 23.680 -8.361 1.00 0.00
ATOM 13366 C14 PA 491 28.181 22.571 -9.388 1.00 0.00
ATOM 13367 H4R PA 491 28.942 23.287 -9.010 1.00 0.00
ATOM 13368 H4S PA 491 28.607 21.544 -9.341 1.00 0.00
ATOM 13369 C13 PA 491 27.851 22.928 -10.854 1.00 0.00
ATOM 13370 H3R PA 491 27.143 22.164 -11.248 1.00 0.00
ATOM 13371 H3S PA 491 27.318 23.906 -10.851 1.00 0.00
ATOM 13372 C12 PA 491 29.078 23.030 -11.808 1.00 0.00
ATOM 13373 H2R PA 491 29.793 23.796 -11.446 1.00 0.00
ATOM 13374 H2S PA 491 29.589 22.050 -11.871 1.00 0.00
TER
ATOM 13375 C11 PC 492 28.664 23.430 -13.232 1.00 0.00
ATOM 13376 O12 PC 492 27.516 23.407 -13.631 1.00 0.00
ATOM 13377 O11 PC 492 29.727 23.847 -13.924 1.00 0.00
ATOM 13378 C1 PC 492 29.434 24.297 -15.271 1.00 0.00
ATOM 13379 HR PC 492 28.401 24.700 -15.373 1.00 0.00
ATOM 13380 HS PC 492 30.123 25.134 -15.521 1.00 0.00
ATOM 13381 C2 PC 492 29.642 23.183 -16.344 1.00 0.00
ATOM 13382 HX PC 492 30.733 22.977 -16.364 1.00 0.00
ATOM 13383 C3 PC 492 29.175 23.668 -17.754 1.00 0.00
ATOM 13384 HA PC 492 29.185 22.825 -18.482 1.00 0.00
ATOM 13385 HB PC 492 28.113 23.977 -17.635 1.00 0.00
ATOM 13386 O31 PC 492 29.920 24.802 -18.208 1.00 0.00
ATOM 13387 P31 PC 492 30.723 24.873 -19.560 1.00 0.00
ATOM 13388 O32 PC 492 31.883 23.773 -19.493 1.00 0.00
ATOM 13389 C31 PC 492 32.705 23.633 -18.319 1.00 0.00
ATOM 13390 H1A PC 492 32.795 24.586 -17.741 1.00 0.00
ATOM 13391 H1B PC 492 32.254 22.869 -17.653 1.00 0.00
ATOM 13392 C32 PC 492 34.156 23.137 -18.616 1.00 0.00
ATOM 13393 H2A PC 492 34.553 22.685 -17.713 1.00 0.00
ATOM 13394 H2B PC 492 34.112 22.325 -19.338 1.00 0.00
ATOM 13395 N31 PC 492 35.128 24.190 -19.095 1.00 0.00
ATOM 13396 C33 PC 492 36.371 23.609 -19.686 1.00 0.00
ATOM 13397 H3A PC 492 36.274 23.534 -20.764 1.00 0.00
ATOM 13398 H3B PC 492 37.185 24.331 -19.553 1.00 0.00
ATOM 13399 H3C PC 492 36.650 22.676 -19.231 1.00 0.00
ATOM 13400 C34 PC 492 34.459 24.985 -20.187 1.00 0.00
ATOM 13401 H4A PC 492 33.533 25.435 -19.865 1.00 0.00
ATOM 13402 H4B PC 492 35.112 25.776 -20.515 1.00 0.00
ATOM 13403 H4C PC 492 34.239 24.381 -21.063 1.00 0.00
ATOM 13404 C35 PC 492 35.570 25.063 -17.960 1.00 0.00
ATOM 13405 H5A PC 492 36.235 25.855 -18.304 1.00 0.00
ATOM 13406 H5B PC 492 36.149 24.523 -17.211 1.00 0.00
ATOM 13407 H5C PC 492 34.754 25.550 -17.453 1.00 0.00
ATOM 13408 O33 PC 492 29.777 24.538 -20.651 1.00 0.00
ATOM 13409 O34 PC 492 31.351 26.209 -19.667 1.00 0.00
ATOM 13410 O21 PC 492 28.920 22.006 -15.941 1.00 0.00
ATOM 13411 C21 PC 492 29.341 20.863 -16.457 1.00 0.00
ATOM 13412 O22 PC 492 30.252 20.755 -17.264 1.00 0.00
TER
SO the OL PA and PC are three separate residues with three TER meaning
that there are not covalently bound (and tleap sent me those
warnings). it is nornal for lipid14 parametrisation?
James
2017-08-16 20:07 GMT+02:00 ABEL Stephane <Stephane.ABEL.cea.fr>:
> Yep
>
> please see http://ambermd.org/tutorials/advanced/tutorial16/ and the manual
>
>
> S
> ________________________________________
> De : James Starlight [jmsstarlight.gmail.com]
> Envoyé : mercredi 16 août 2017 19:57
> À : AMBER Mailing List
> Objet : Re: [AMBER] charmmlipid2amber.py with Charm-gui lipids
>
> and does it normal that one lipid molecule is considered as tree
> different residues now?
>
> J,
>
> 2017-08-16 18:18 GMT+02:00 ABEL Stephane <Stephane.ABEL.cea.fr>:
>> Hello,
>>
>> Yeap this normal. THis approach is used by Amber to simulate lipid systems such as membrane (see the manual for details)
>>
>> Stéphane
>>
>> ________________________________________
>> De : James Starlight [jmsstarlight.gmail.com]
>> Envoyé : mercredi 16 août 2017 17:54
>> À : AMBER Mailing List
>> Objet : [AMBER] charmmlipid2amber.py with Charm-gui lipids
>>
>> Hello,
>>
>> using charmmlipid2amber.py I converted the charm-gui lipids to the amber format.
>>
>> This is a charm-gui input for 1 lidip:
>> HETATM 5021 N POPC 1 61.437 11.706 76.909 1.00 0.00 MEMB N
>> HETATM 5022 C12 POPC 1 60.270 12.523 76.385 1.00 0.00 MEMB C
>> HETATM 5023 H12A POPC 1 60.666 13.234 75.669 1.00 0.00 MEMB H
>> HETATM 5024 H12B POPC 1 59.904 13.131 77.217 1.00 0.00 MEMB H
>> HETATM 5025 C13 POPC 1 62.013 10.785 75.885 1.00 0.00 MEMB C
>> HETATM 5026 H13A POPC 1 62.438 11.312 75.036 1.00 0.00 MEMB H
>> HETATM 5027 H13B POPC 1 62.825 10.206 76.317 1.00 0.00 MEMB H
>> HETATM 5028 H13C POPC 1 61.275 10.086 75.513 1.00 0.00 MEMB H
>> HETATM 5029 C14 POPC 1 62.511 12.640 77.320 1.00 0.00 MEMB C
>> HETATM 5030 H14A POPC 1 62.944 13.114 76.446 1.00 0.00 MEMB H
>> HETATM 5031 H14B POPC 1 62.110 13.448 77.926 1.00 0.00 MEMB H
>> HETATM 5032 H14C POPC 1 63.293 12.118 77.844 1.00 0.00 MEMB H
>> HETATM 5033 C15 POPC 1 60.956 10.903 78.081 1.00 0.00 MEMB C
>> HETATM 5034 H15A POPC 1 60.724 11.540 78.924 1.00 0.00 MEMB H
>> HETATM 5035 H15B POPC 1 61.698 10.182 78.389 1.00 0.00 MEMB H
>> HETATM 5036 H15C POPC 1 60.042 10.371 77.808 1.00 0.00 MEMB H
>> HETATM 5037 C11 POPC 1 59.042 11.806 75.756 1.00 0.00 MEMB C
>> HETATM 5038 H11A POPC 1 59.405 11.262 74.850 1.00 0.00 MEMB H
>> HETATM 5039 H11B POPC 1 58.355 12.595 75.363 1.00 0.00 MEMB H
>> HETATM 5040 P POPC 1 57.053 11.363 77.439 1.00 0.00 MEMB P
>> HETATM 5041 O13 POPC 1 57.452 12.587 78.178 1.00 0.00 MEMB O
>> HETATM 5042 O14 POPC 1 56.546 10.245 78.289 1.00 0.00 MEMB O
>> HETATM 5043 O12 POPC 1 58.374 10.902 76.663 1.00 0.00 MEMB O
>> HETATM 5044 O11 POPC 1 56.037 11.754 76.295 1.00 0.00 MEMB O
>> HETATM 5045 C1 POPC 1 55.362 10.795 75.477 1.00 0.00 MEMB C
>> HETATM 5046 HA POPC 1 54.345 11.170 75.235 1.00 0.00 MEMB H
>> HETATM 5047 HB POPC 1 55.222 9.815 75.992 1.00 0.00 MEMB H
>> HETATM 5048 C2 POPC 1 56.094 10.548 74.132 1.00 0.00 MEMB C
>> HETATM 5049 HS POPC 1 57.145 10.281 74.404 1.00 0.00 MEMB H
>> HETATM 5050 O21 POPC 1 56.015 11.762 73.320 1.00 0.00 MEMB O
>> HETATM 5051 C21 POPC 1 57.036 11.881 72.487 1.00 0.00 MEMB C
>> HETATM 5052 O22 POPC 1 57.891 11.032 72.297 1.00 0.00 MEMB O
>> HETATM 5053 C22 POPC 1 57.151 13.320 71.994 1.00 0.00 MEMB C
>> HETATM 5054 H2R POPC 1 57.401 13.932 72.891 1.00 0.00 MEMB H
>> HETATM 5055 H2S POPC 1 56.187 13.680 71.592 1.00 0.00 MEMB H
>> HETATM 5056 C3 POPC 1 55.468 9.317 73.407 1.00 0.00 MEMB C
>> HETATM 5057 HX POPC 1 55.391 8.504 74.171 1.00 0.00 MEMB H
>> HETATM 5058 HY POPC 1 56.158 8.966 72.609 1.00 0.00 MEMB H
>> HETATM 5059 O31 POPC 1 54.187 9.694 72.868 1.00 0.00 MEMB O
>> HETATM 5060 C31 POPC 1 53.224 8.795 72.812 1.00 0.00 MEMB C
>> HETATM 5061 O32 POPC 1 53.329 7.608 73.007 1.00 0.00 MEMB O
>> HETATM 5062 C32 POPC 1 51.893 9.478 72.615 1.00 0.00 MEMB C
>> HETATM 5063 H2X POPC 1 52.092 10.482 72.205 1.00 0.00 MEMB H
>> HETATM 5064 H2Y POPC 1 51.430 9.579 73.619 1.00 0.00 MEMB H
>> HETATM 5065 C23 POPC 1 58.331 13.514 71.008 1.00 0.00 MEMB C
>> HETATM 5066 H3R POPC 1 59.253 13.094 71.472 1.00 0.00 MEMB H
>> HETATM 5067 H3S POPC 1 58.500 14.607 70.883 1.00 0.00 MEMB H
>> HETATM 5068 C24 POPC 1 58.164 12.894 69.615 1.00 0.00 MEMB C
>> HETATM 5069 H4R POPC 1 57.367 13.425 69.050 1.00 0.00 MEMB H
>> HETATM 5070 H4S POPC 1 57.861 11.826 69.713 1.00 0.00 MEMB H
>> HETATM 5071 C25 POPC 1 59.494 12.924 68.842 1.00 0.00 MEMB C
>> HETATM 5072 H5R POPC 1 60.238 12.340 69.434 1.00 0.00 MEMB H
>> HETATM 5073 H5S POPC 1 59.881 13.965 68.769 1.00 0.00 MEMB H
>> HETATM 5074 C26 POPC 1 59.423 12.290 67.446 1.00 0.00 MEMB C
>> HETATM 5075 H6R POPC 1 59.101 11.228 67.544 1.00 0.00 MEMB H
>> HETATM 5076 H6S POPC 1 60.444 12.293 67.005 1.00 0.00 MEMB H
>> HETATM 5077 C27 POPC 1 58.453 12.994 66.490 1.00 0.00 MEMB C
>> HETATM 5078 H7R POPC 1 58.598 14.091 66.570 1.00 0.00 MEMB H
>> HETATM 5079 H7S POPC 1 57.420 12.763 66.838 1.00 0.00 MEMB H
>> HETATM 5080 C28 POPC 1 58.630 12.536 65.026 1.00 0.00 MEMB C
>> HETATM 5081 H8R POPC 1 58.796 11.436 65.041 1.00 0.00 MEMB H
>> HETATM 5082 H8S POPC 1 59.545 13.000 64.592 1.00 0.00 MEMB H
>> HETATM 5083 C29 POPC 1 57.421 12.832 64.179 1.00 0.00 MEMB C
>> HETATM 5084 H91 POPC 1 56.628 13.394 64.692 1.00 0.00 MEMB H
>> HETATM 5085 C210 POPC 1 57.227 12.445 62.904 1.00 0.00 MEMB C
>> HETATM 5086 H101 POPC 1 56.274 12.702 62.416 1.00 0.00 MEMB H
>> HETATM 5087 C211 POPC 1 58.198 11.637 62.075 1.00 0.00 MEMB C
>> HETATM 5088 H11R POPC 1 59.239 11.971 62.280 1.00 0.00 MEMB H
>> HETATM 5089 H11S POPC 1 58.024 11.804 60.986 1.00 0.00 MEMB H
>> HETATM 5090 C212 POPC 1 58.089 10.125 62.355 1.00 0.00 MEMB C
>> HETATM 5091 H12R POPC 1 57.198 9.724 61.828 1.00 0.00 MEMB H
>> HETATM 5092 H12S POPC 1 57.926 9.945 63.443 1.00 0.00 MEMB H
>> HETATM 5093 C213 POPC 1 59.340 9.331 61.941 1.00 0.00 MEMB C
>> HETATM 5094 H13R POPC 1 60.128 9.548 62.701 1.00 0.00 MEMB H
>> HETATM 5095 H13S POPC 1 59.717 9.671 60.953 1.00 0.00 MEMB H
>> HETATM 5096 C214 POPC 1 59.123 7.808 61.923 1.00 0.00 MEMB C
>> HETATM 5097 H14R POPC 1 58.677 7.515 62.900 1.00 0.00 MEMB H
>> HETATM 5098 H14S POPC 1 60.112 7.302 61.841 1.00 0.00 MEMB H
>> HETATM 5099 C215 POPC 1 58.232 7.269 60.790 1.00 0.00 MEMB C
>> HETATM 5100 H15R POPC 1 58.801 7.274 59.835 1.00 0.00 MEMB H
>> HETATM 5101 H15S POPC 1 57.343 7.921 60.646 1.00 0.00 MEMB H
>> HETATM 5102 C216 POPC 1 57.732 5.855 61.128 1.00 0.00 MEMB C
>> HETATM 5103 H16R POPC 1 57.033 5.948 61.991 1.00 0.00 MEMB H
>> HETATM 5104 H16S POPC 1 58.584 5.219 61.457 1.00 0.00 MEMB H
>> HETATM 5105 C217 POPC 1 56.983 5.148 59.994 1.00 0.00 MEMB C
>> HETATM 5106 H17R POPC 1 57.681 4.926 59.154 1.00 0.00 MEMB H
>> HETATM 5107 H17S POPC 1 56.198 5.837 59.608 1.00 0.00 MEMB H
>> HETATM 5108 C218 POPC 1 56.319 3.855 60.475 1.00 0.00 MEMB C
>> HETATM 5109 H18R POPC 1 55.789 3.337 59.650 1.00 0.00 MEMB H
>> HETATM 5110 H18S POPC 1 55.577 4.084 61.270 1.00 0.00 MEMB H
>> HETATM 5111 H18T POPC 1 57.074 3.159 60.899 1.00 0.00 MEMB H
>> HETATM 5112 C33 POPC 1 50.927 8.722 71.681 1.00 0.00 MEMB C
>> HETATM 5113 H3X POPC 1 50.627 7.741 72.105 1.00 0.00 MEMB H
>> HETATM 5114 H3Y POPC 1 51.417 8.528 70.700 1.00 0.00 MEMB H
>> HETATM 5115 C34 POPC 1 49.665 9.557 71.448 1.00 0.00 MEMB C
>> HETATM 5116 H4X POPC 1 49.976 10.507 70.960 1.00 0.00 MEMB H
>> HETATM 5117 H4Y POPC 1 49.203 9.817 72.427 1.00 0.00 MEMB H
>> HETATM 5118 C35 POPC 1 48.624 8.838 70.580 1.00 0.00 MEMB C
>> HETATM 5119 H5X POPC 1 47.960 8.220 71.227 1.00 0.00 MEMB H
>> HETATM 5120 H5Y POPC 1 49.163 8.147 69.893 1.00 0.00 MEMB H
>> HETATM 5121 C36 POPC 1 47.791 9.815 69.738 1.00 0.00 MEMB C
>> HETATM 5122 H6X POPC 1 48.442 10.662 69.417 1.00 0.00 MEMB H
>> HETATM 5123 H6Y POPC 1 46.991 10.251 70.375 1.00 0.00 MEMB H
>> HETATM 5124 C37 POPC 1 47.196 9.177 68.469 1.00 0.00 MEMB C
>> HETATM 5125 H7X POPC 1 46.219 9.668 68.262 1.00 0.00 MEMB H
>> HETATM 5126 H7Y POPC 1 46.993 8.096 68.646 1.00 0.00 MEMB H
>> HETATM 5127 C38 POPC 1 48.116 9.378 67.244 1.00 0.00 MEMB C
>> HETATM 5128 H8X POPC 1 49.021 8.751 67.373 1.00 0.00 MEMB H
>> HETATM 5129 H8Y POPC 1 48.440 10.443 67.239 1.00 0.00 MEMB H
>> HETATM 5130 C39 POPC 1 47.449 9.077 65.886 1.00 0.00 MEMB C
>> HETATM 5131 H9X POPC 1 46.509 9.661 65.842 1.00 0.00 MEMB H
>> HETATM 5132 H9Y POPC 1 47.180 8.000 65.849 1.00 0.00 MEMB H
>> HETATM 5133 C310 POPC 1 48.303 9.446 64.653 1.00 0.00 MEMB C
>> HETATM 5134 H10X POPC 1 49.346 9.097 64.826 1.00 0.00 MEMB H
>> HETATM 5135 H10Y POPC 1 48.345 10.552 64.547 1.00 0.00 MEMB H
>> HETATM 5136 C311 POPC 1 47.820 8.851 63.312 1.00 0.00 MEMB C
>> HETATM 5137 H11X POPC 1 47.764 7.747 63.378 1.00 0.00 MEMB H
>> HETATM 5138 H11Y POPC 1 48.581 9.099 62.537 1.00 0.00 MEMB H
>> HETATM 5139 C312 POPC 1 46.452 9.351 62.828 1.00 0.00 MEMB C
>> HETATM 5140 H12X POPC 1 46.278 10.381 63.199 1.00 0.00 MEMB H
>> HETATM 5141 H12Y POPC 1 45.653 8.706 63.259 1.00 0.00 MEMB H
>> HETATM 5142 C313 POPC 1 46.317 9.373 61.295 1.00 0.00 MEMB C
>> HETATM 5143 H13X POPC 1 46.485 8.349 60.898 1.00 0.00 MEMB H
>> HETATM 5144 H13Y POPC 1 47.098 10.044 60.868 1.00 0.00 MEMB H
>> HETATM 5145 C314 POPC 1 44.923 9.864 60.874 1.00 0.00 MEMB C
>> HETATM 5146 H14X POPC 1 44.802 10.901 61.261 1.00 0.00 MEMB H
>> HETATM 5147 H14Y POPC 1 44.159 9.225 61.373 1.00 0.00 MEMB H
>> HETATM 5148 C315 POPC 1 44.653 9.865 59.361 1.00 0.00 MEMB C
>> HETATM 5149 H15X POPC 1 44.467 8.820 59.020 1.00 0.00 MEMB H
>> HETATM 5150 H15Y POPC 1 45.561 10.230 58.830 1.00 0.00 MEMB H
>> HETATM 5151 C316 POPC 1 43.462 10.751 58.970 1.00 0.00 MEMB C
>> HETATM 5152 H16X POPC 1 42.514 10.351 59.388 1.00 0.00 MEMB H
>> HETATM 5153 H16Y POPC 1 43.358 10.819 57.866 1.00 0.00 MEMB H
>> HETATM 5154 H16Z POPC 1 43.606 11.778 59.370 1.00 0.00 MEMB H
>>
>> That is amber output
>> HETATM 42 C12 PA 1 51.893 9.478 72.615 1.00 0.00 MEMB C
>> HETATM 43 H2R PA 1 52.092 10.482 72.205 1.00 0.00 MEMB H
>> HETATM 44 H2S PA 1 51.430 9.579 73.619 1.00 0.00 MEMB H
>> HETATM 92 C13 PA 1 50.927 8.722 71.681 1.00 0.00 MEMB C
>> HETATM 93 H3R PA 1 50.627 7.741 72.105 1.00 0.00 MEMB H
>> HETATM 94 H3S PA 1 51.417 8.528 70.700 1.00 0.00 MEMB H
>> HETATM 95 C14 PA 1 49.665 9.557 71.448 1.00 0.00 MEMB C
>> HETATM 96 H4R PA 1 49.976 10.507 70.960 1.00 0.00 MEMB H
>> HETATM 97 H4S PA 1 49.203 9.817 72.427 1.00 0.00 MEMB H
>> HETATM 98 C15 PA 1 48.624 8.838 70.580 1.00 0.00 MEMB C
>> HETATM 99 H5R PA 1 47.960 8.220 71.227 1.00 0.00 MEMB H
>> HETATM 100 H5S PA 1 49.163 8.147 69.893 1.00 0.00 MEMB H
>> HETATM 101 C16 PA 1 47.791 9.815 69.738 1.00 0.00 MEMB C
>> HETATM 102 H6R PA 1 48.442 10.662 69.417 1.00 0.00 MEMB H
>> HETATM 103 H6S PA 1 46.991 10.251 70.375 1.00 0.00 MEMB H
>> HETATM 104 C17 PA 1 47.196 9.177 68.469 1.00 0.00 MEMB C
>> HETATM 105 H7R PA 1 46.219 9.668 68.262 1.00 0.00 MEMB H
>> HETATM 106 H7S PA 1 46.993 8.096 68.646 1.00 0.00 MEMB H
>> HETATM 107 C18 PA 1 48.116 9.378 67.244 1.00 0.00 MEMB C
>> HETATM 108 H8R PA 1 49.021 8.751 67.373 1.00 0.00 MEMB H
>> HETATM 109 H8S PA 1 48.440 10.443 67.239 1.00 0.00 MEMB H
>> HETATM 110 C19 PA 1 47.449 9.077 65.886 1.00 0.00 MEMB C
>> HETATM 111 H9R PA 1 46.509 9.661 65.842 1.00 0.00 MEMB H
>> HETATM 112 H9S PA 1 47.180 8.000 65.849 1.00 0.00 MEMB H
>> HETATM 113 C110 PA 1 48.303 9.446 64.653 1.00 0.00 MEMB C
>> HETATM 114 H10R PA 1 49.346 9.097 64.826 1.00 0.00 MEMB H
>> HETATM 115 H10S PA 1 48.345 10.552 64.547 1.00 0.00 MEMB H
>> HETATM 116 C111 PA 1 47.820 8.851 63.312 1.00 0.00 MEMB C
>> HETATM 117 H11R PA 1 47.764 7.747 63.378 1.00 0.00 MEMB H
>> HETATM 118 H11S PA 1 48.581 9.099 62.537 1.00 0.00 MEMB H
>> HETATM 119 C112 PA 1 46.452 9.351 62.828 1.00 0.00 MEMB C
>> HETATM 120 H12R PA 1 46.278 10.381 63.199 1.00 0.00 MEMB H
>> HETATM 121 H12S PA 1 45.653 8.706 63.259 1.00 0.00 MEMB H
>> HETATM 122 C113 PA 1 46.317 9.373 61.295 1.00 0.00 MEMB C
>> HETATM 123 H13R PA 1 46.485 8.349 60.898 1.00 0.00 MEMB H
>> HETATM 124 H13S PA 1 47.098 10.044 60.868 1.00 0.00 MEMB H
>> HETATM 125 C114 PA 1 44.923 9.864 60.874 1.00 0.00 MEMB C
>> HETATM 126 H14R PA 1 44.802 10.901 61.261 1.00 0.00 MEMB H
>> HETATM 127 H14S PA 1 44.159 9.225 61.373 1.00 0.00 MEMB H
>> HETATM 128 C115 PA 1 44.653 9.865 59.361 1.00 0.00 MEMB C
>> HETATM 129 H15R PA 1 44.467 8.820 59.020 1.00 0.00 MEMB H
>> HETATM 130 H15S PA 1 45.561 10.230 58.830 1.00 0.00 MEMB H
>> HETATM 131 C116 PA 1 43.462 10.751 58.970 1.00 0.00 MEMB C
>> HETATM 132 H16R PA 1 42.514 10.351 59.388 1.00 0.00 MEMB H
>> HETATM 133 H16S PA 1 43.358 10.819 57.866 1.00 0.00 MEMB H
>> HETATM 134 H16T PA 1 43.606 11.778 59.370 1.00 0.00 MEMB H
>> HETATM 1 N31 PC 1 61.437 11.706 76.909 1.00 0.00 MEMB N
>> HETATM 2 C32 PC 1 60.270 12.523 76.385 1.00 0.00 MEMB C
>> HETATM 3 H2A PC 1 60.666 13.234 75.669 1.00 0.00 MEMB H
>> HETATM 4 H2B PC 1 59.904 13.131 77.217 1.00 0.00 MEMB H
>> HETATM 5 C33 PC 1 62.013 10.785 75.885 1.00 0.00 MEMB C
>> HETATM 6 H3A PC 1 62.438 11.312 75.036 1.00 0.00 MEMB H
>> HETATM 7 H3B PC 1 62.825 10.206 76.317 1.00 0.00 MEMB H
>> HETATM 8 H3C PC 1 61.275 10.086 75.513 1.00 0.00 MEMB H
>> HETATM 9 C34 PC 1 62.511 12.640 77.320 1.00 0.00 MEMB C
>> HETATM 10 H4A PC 1 62.944 13.114 76.446 1.00 0.00 MEMB H
>> HETATM 11 H4B PC 1 62.110 13.448 77.926 1.00 0.00 MEMB H
>> HETATM 12 H4C PC 1 63.293 12.118 77.844 1.00 0.00 MEMB H
>> HETATM 13 C35 PC 1 60.956 10.903 78.081 1.00 0.00 MEMB C
>> HETATM 14 H5A PC 1 60.724 11.540 78.924 1.00 0.00 MEMB H
>> HETATM 15 H5B PC 1 61.698 10.182 78.389 1.00 0.00 MEMB H
>> HETATM 16 H5C PC 1 60.042 10.371 77.808 1.00 0.00 MEMB H
>> HETATM 17 C31 PC 1 59.042 11.806 75.756 1.00 0.00 MEMB C
>> HETATM 18 H1A PC 1 59.405 11.262 74.850 1.00 0.00 MEMB H
>> HETATM 19 H1B PC 1 58.355 12.595 75.363 1.00 0.00 MEMB H
>> HETATM 20 P31 PC 1 57.053 11.363 77.439 1.00 0.00 MEMB P
>> HETATM 21 O33 PC 1 57.452 12.587 78.178 1.00 0.00 MEMB O
>> HETATM 22 O34 PC 1 56.546 10.245 78.289 1.00 0.00 MEMB O
>> HETATM 23 O32 PC 1 58.374 10.902 76.663 1.00 0.00 MEMB O
>> HETATM 24 O31 PC 1 56.037 11.754 76.295 1.00 0.00 MEMB O
>> HETATM 25 C3 PC 1 55.362 10.795 75.477 1.00 0.00 MEMB C
>> HETATM 26 HA PC 1 54.345 11.170 75.235 1.00 0.00 MEMB H
>> HETATM 27 HB PC 1 55.222 9.815 75.992 1.00 0.00 MEMB H
>> HETATM 28 C2 PC 1 56.094 10.548 74.132 1.00 0.00 MEMB C
>> HETATM 29 HX PC 1 57.145 10.281 74.404 1.00 0.00 MEMB H
>> HETATM 30 O21 PC 1 56.015 11.762 73.320 1.00 0.00 MEMB O
>> HETATM 31 C21 PC 1 57.036 11.881 72.487 1.00 0.00 MEMB C
>> HETATM 32 O22 PC 1 57.891 11.032 72.297 1.00 0.00 MEMB O
>> HETATM 36 C1 PC 1 55.468 9.317 73.407 1.00 0.00 MEMB C
>> HETATM 37 HR PC 1 55.391 8.504 74.171 1.00 0.00 MEMB H
>> HETATM 38 HS PC 1 56.158 8.966 72.609 1.00 0.00 MEMB H
>> HETATM 39 O11 PC 1 54.187 9.694 72.868 1.00 0.00 MEMB O
>> HETATM 40 C11 PC 1 53.224 8.795 72.812 1.00 0.00 MEMB C
>> HETATM 41 O12 PC 1 53.329 7.608 73.007 1.00 0.00 MEMB O
>> HETATM 33 C12 OL 1 57.151 13.320 71.994 1.00 0.00 MEMB C
>> HETATM 34 H2R OL 1 57.401 13.932 72.891 1.00 0.00 MEMB H
>> HETATM 35 H2S OL 1 56.187 13.680 71.592 1.00 0.00 MEMB H
>> HETATM 45 C13 OL 1 58.331 13.514 71.008 1.00 0.00 MEMB C
>> HETATM 46 H3R OL 1 59.253 13.094 71.472 1.00 0.00 MEMB H
>> HETATM 47 H3S OL 1 58.500 14.607 70.883 1.00 0.00 MEMB H
>> HETATM 48 C14 OL 1 58.164 12.894 69.615 1.00 0.00 MEMB C
>> HETATM 49 H4R OL 1 57.367 13.425 69.050 1.00 0.00 MEMB H
>> HETATM 50 H4S OL 1 57.861 11.826 69.713 1.00 0.00 MEMB H
>> HETATM 51 C15 OL 1 59.494 12.924 68.842 1.00 0.00 MEMB C
>> HETATM 52 H5R OL 1 60.238 12.340 69.434 1.00 0.00 MEMB H
>> HETATM 53 H5S OL 1 59.881 13.965 68.769 1.00 0.00 MEMB H
>> HETATM 54 C16 OL 1 59.423 12.290 67.446 1.00 0.00 MEMB C
>> HETATM 55 H6R OL 1 59.101 11.228 67.544 1.00 0.00 MEMB H
>> HETATM 56 H6S OL 1 60.444 12.293 67.005 1.00 0.00 MEMB H
>> HETATM 57 C17 OL 1 58.453 12.994 66.490 1.00 0.00 MEMB C
>> HETATM 58 H7R OL 1 58.598 14.091 66.570 1.00 0.00 MEMB H
>> HETATM 59 H7S OL 1 57.420 12.763 66.838 1.00 0.00 MEMB H
>> HETATM 60 C18 OL 1 58.630 12.536 65.026 1.00 0.00 MEMB C
>> HETATM 61 H8R OL 1 58.796 11.436 65.041 1.00 0.00 MEMB H
>> HETATM 62 H8S OL 1 59.545 13.000 64.592 1.00 0.00 MEMB H
>> HETATM 63 C19 OL 1 57.421 12.832 64.179 1.00 0.00 MEMB C
>> HETATM 64 H9R OL 1 56.628 13.394 64.692 1.00 0.00 MEMB H
>> HETATM 65 C110 OL 1 57.227 12.445 62.904 1.00 0.00 MEMB C
>> HETATM 66 H10R OL 1 56.274 12.702 62.416 1.00 0.00 MEMB H
>> HETATM 67 C111 OL 1 58.198 11.637 62.075 1.00 0.00 MEMB C
>> HETATM 68 H11R OL 1 59.239 11.971 62.280 1.00 0.00 MEMB H
>> HETATM 69 H11S OL 1 58.024 11.804 60.986 1.00 0.00 MEMB H
>> HETATM 70 C112 OL 1 58.089 10.125 62.355 1.00 0.00 MEMB C
>> HETATM 71 H12R OL 1 57.198 9.724 61.828 1.00 0.00 MEMB H
>> HETATM 72 H12S OL 1 57.926 9.945 63.443 1.00 0.00 MEMB H
>> HETATM 73 C113 OL 1 59.340 9.331 61.941 1.00 0.00 MEMB C
>> HETATM 74 H13R OL 1 60.128 9.548 62.701 1.00 0.00 MEMB H
>> HETATM 75 H13S OL 1 59.717 9.671 60.953 1.00 0.00 MEMB H
>> HETATM 76 C114 OL 1 59.123 7.808 61.923 1.00 0.00 MEMB C
>> HETATM 77 H14R OL 1 58.677 7.515 62.900 1.00 0.00 MEMB H
>> HETATM 78 H14S OL 1 60.112 7.302 61.841 1.00 0.00 MEMB H
>> HETATM 79 C115 OL 1 58.232 7.269 60.790 1.00 0.00 MEMB C
>> HETATM 80 H15R OL 1 58.801 7.274 59.835 1.00 0.00 MEMB H
>> HETATM 81 H15S OL 1 57.343 7.921 60.646 1.00 0.00 MEMB H
>> HETATM 82 C116 OL 1 57.732 5.855 61.128 1.00 0.00 MEMB C
>> HETATM 83 H16R OL 1 57.033 5.948 61.991 1.00 0.00 MEMB H
>> HETATM 84 H16S OL 1 58.584 5.219 61.457 1.00 0.00 MEMB H
>> HETATM 85 C117 OL 1 56.983 5.148 59.994 1.00 0.00 MEMB C
>> HETATM 86 H17R OL 1 57.681 4.926 59.154 1.00 0.00 MEMB H
>> HETATM 87 H17S OL 1 56.198 5.837 59.608 1.00 0.00 MEMB H
>> HETATM 88 C118 OL 1 56.319 3.855 60.475 1.00 0.00 MEMB C
>> HETATM 89 H18R OL 1 55.789 3.337 59.650 1.00 0.00 MEMB H
>> HETATM 90 H18S OL 1 55.577 4.084 61.270 1.00 0.00 MEMB H
>> HETATM 91 H18T OL 1 57.074 3.159 60.899 1.00 0.00 MEMB H
>>
>> A question: is it normal that the lipid now is separated onto the 3
>> different specifies ? :) The tleap send me the warnings:
>>
>> Warning: name change in pdb file residue 7 ;
>> this residue is split into PA and PC.
>> Warning: name change in pdb file residue 7 ;
>> this residue is split into PC and OL.
>>
>> and the resulting system is look like:
>> OL 120
>> PA 120
>> PC 120
>> WAT 10754
>>
>> Thanks for the help!
>>
>> james
>>
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Received on Thu Aug 17 2017 - 02:00:02 PDT
