REMARK DPPC FLUID PHASE, 63 A**2, NPA ENSEMBLE; FRAME 100 OF FILE 300_400 REMARK COMPUTER SIMULATION OF A DPPC PHOSPHOLIPID BILAYER. STRUCURAL CHANGES REMARK AS A FUNCTION OF SURFACE AREA. SE FELLER, RM VENABLE, RW PASTOR REMARK LANGMUIR (IN PRESS, 1997 OR EARLY 1998) REMARK DATE: 30/ 9/97 20:46:21 CREATED BY USER: rvenable COMPND UNNAMED AUTHOR GENERATED BY OPEN BABEL 2.2.3 ATOM 1 C1 PAL 1 0.602 5.868 24.338 1.00 0.00 C ATOM 2 O1 PAL 1 0.897 6.963 24.733 1.00 0.00 O ATOM 3 C2 PAL 1 1.536 4.644 24.461 1.00 0.00 C ATOM 4 C3 PAL 1 0.935 3.167 24.304 1.00 0.00 C ATOM 5 C4 PAL 1 1.981 2.057 24.618 1.00 0.00 C ATOM 6 C5 PAL 1 2.996 1.616 23.491 1.00 0.00 C ATOM 7 C6 PAL 1 4.111 0.672 24.013 1.00 0.00 C ATOM 8 C7 PAL 1 4.865 0.020 22.883 1.00 0.00 C ATOM 9 C8 PAL 1 4.207 -1.298 22.326 1.00 0.00 C ATOM 10 C9 PAL 1 4.386 -1.497 20.840 1.00 0.00 C ATOM 11 C10 PAL 1 3.386 -2.522 20.334 1.00 0.00 C ATOM 12 C11 PAL 1 3.591 -2.830 18.802 1.00 0.00 C ATOM 13 C12 PAL 1 2.464 -3.671 18.153 1.00 0.00 C ATOM 14 C13 PAL 1 2.327 -3.400 16.599 1.00 0.00 C ATOM 15 C14 PAL 1 3.174 -4.218 15.567 1.00 0.00 C ATOM 16 C15 PAL 1 2.783 -4.210 14.073 1.00 0.00 C ATOM 17 C16 PAL 1 3.847 -4.835 13.149 1.00 0.00 C ATOM 18 N PCG 2 -2.986 12.686 23.839 1.00 0.00 N ATOM 19 C5 PCG 2 -2.098 11.521 24.205 1.00 0.00 C ATOM 20 C6 PCG 2 -2.166 13.942 23.873 1.00 0.00 C ATOM 21 C7 PCG 2 -4.067 12.861 24.869 1.00 0.00 C ATOM 22 C8 PCG 2 -3.476 12.410 22.509 1.00 0.00 C ATOM 23 C4 PCG 2 -2.480 10.087 24.001 1.00 0.00 C ATOM 24 P PCG 2 -4.956 9.035 23.852 1.00 0.00 P ATOM 25 OP3 PCG 2 -5.337 9.948 22.754 1.00 0.00 O ATOM 26 OP4 PCG 2 -6.107 8.710 24.766 1.00 0.00 O ATOM 27 OP1 PCG 2 -4.433 7.709 23.174 1.00 0.00 O ATOM 28 OP2 PCG 2 -3.692 9.625 24.662 1.00 0.00 O ATOM 29 C3 PCG 2 -4.302 6.551 23.965 1.00 0.00 C ATOM 30 C2 PCG 2 -3.004 5.780 23.612 1.00 0.00 C ATOM 31 O2 PCG 2 -3.172 4.419 24.123 1.00 0.00 O ATOM 32 C1 PCG 2 -1.654 6.409 24.047 1.00 0.00 C ATOM 33 O1 PCG 2 -0.586 5.471 23.910 1.00 0.00 O ATOM 34 C1 PAL 3 -3.497 3.408 23.353 1.00 0.00 C ATOM 35 O1 PAL 3 -3.440 3.399 22.134 1.00 0.00 O ATOM 36 C2 PAL 3 -3.850 2.152 24.125 1.00 0.00 C ATOM 37 C3 PAL 3 -3.786 0.873 23.229 1.00 0.00 C ATOM 38 C4 PAL 3 -4.009 -0.347 24.054 1.00 0.00 C ATOM 39 C5 PAL 3 -3.872 -1.581 23.205 1.00 0.00 C ATOM 40 C6 PAL 3 -3.820 -2.913 23.976 1.00 0.00 C ATOM 41 C7 PAL 3 -3.589 -4.128 23.057 1.00 0.00 C ATOM 42 C8 PAL 3 -3.833 -5.460 23.867 1.00 0.00 C ATOM 43 C9 PAL 3 -3.671 -6.654 22.951 1.00 0.00 C ATOM 44 C10 PAL 3 -4.407 -7.929 23.373 1.00 0.00 C ATOM 45 C11 PAL 3 -3.657 -9.154 22.949 1.00 0.00 C ATOM 46 C12 PAL 3 -4.319 -10.508 23.439 1.00 0.00 C ATOM 47 C13 PAL 3 -3.853 -11.761 22.747 1.00 0.00 C ATOM 48 C14 PAL 3 -4.446 -12.999 23.328 1.00 0.00 C ATOM 49 C15 PAL 3 -4.074 -13.339 24.833 1.00 0.00 C ATOM 50 C16 PAL 3 -4.620 -14.664 25.282 1.00 0.00 C HETATM 51 H LIG 1 2.051 4.703 25.397 1.00 0.00 H HETATM 52 H LIG 1 2.156 4.736 23.594 1.00 0.00 H HETATM 53 H LIG 1 0.556 3.035 23.312 1.00 0.00 H HETATM 54 H LIG 1 0.145 3.069 25.019 1.00 0.00 H HETATM 55 H LIG 1 1.462 1.189 24.968 1.00 0.00 H HETATM 56 H LIG 1 2.615 2.523 25.343 1.00 0.00 H HETATM 57 H LIG 1 3.438 2.483 23.046 1.00 0.00 H HETATM 58 H LIG 1 2.436 1.065 22.765 1.00 0.00 H HETATM 59 H LIG 1 3.685 -0.078 24.646 1.00 0.00 H HETATM 60 H LIG 1 4.806 1.264 24.571 1.00 0.00 H HETATM 61 H LIG 1 5.866 -0.190 23.199 1.00 0.00 H HETATM 62 H LIG 1 4.845 0.721 22.075 1.00 0.00 H HETATM 63 H LIG 1 3.164 -1.303 22.563 1.00 0.00 H HETATM 64 H LIG 1 4.716 -2.111 22.801 1.00 0.00 H HETATM 65 H LIG 1 4.256 -0.568 20.325 1.00 0.00 H HETATM 66 H LIG 1 5.377 -1.855 20.653 1.00 0.00 H HETATM 67 H LIG 1 2.389 -2.172 20.504 1.00 0.00 H HETATM 68 H LIG 1 3.547 -3.431 20.875 1.00 0.00 H HETATM 69 H LIG 1 4.529 -3.327 18.663 1.00 0.00 H HETATM 70 H LIG 1 3.569 -1.881 18.308 1.00 0.00 H HETATM 71 H LIG 1 1.533 -3.465 18.639 1.00 0.00 H HETATM 72 H LIG 1 2.724 -4.702 18.276 1.00 0.00 H HETATM 73 H LIG 1 1.672 -2.676 16.263 1.00 0.00 H HETATM 74 H LIG 1 3.992 -4.761 15.885 1.00 0.00 H HETATM 75 H LIG 1 2.584 -3.206 13.761 1.00 0.00 H HETATM 76 H LIG 1 1.908 -4.820 13.985 1.00 0.00 H HETATM 77 H LIG 1 4.748 -4.259 13.201 1.00 0.00 H HETATM 78 H LIG 1 3.488 -4.871 12.142 1.00 0.00 H HETATM 79 H LIG 1 4.050 -5.835 13.472 1.00 0.00 H HETATM 80 H LIG 1 -1.148 11.675 23.738 1.00 0.00 H HETATM 81 H LIG 1 -2.157 11.575 25.272 1.00 0.00 H HETATM 82 H LIG 1 -1.820 14.116 24.870 1.00 0.00 H HETATM 83 H LIG 1 -2.747 14.773 23.532 1.00 0.00 H HETATM 84 H LIG 1 -1.323 13.830 23.223 1.00 0.00 H HETATM 85 H LIG 1 -3.623 13.061 25.822 1.00 0.00 H HETATM 86 H LIG 1 -4.675 11.982 24.921 1.00 0.00 H HETATM 87 H LIG 1 -4.688 13.686 24.590 1.00 0.00 H HETATM 88 H LIG 1 -2.649 12.300 21.839 1.00 0.00 H HETATM 89 H LIG 1 -4.117 13.201 22.179 1.00 0.00 H HETATM 90 H LIG 1 -4.040 11.501 22.524 1.00 0.00 H HETATM 91 H LIG 1 -1.663 9.464 24.299 1.00 0.00 H HETATM 92 H LIG 1 -2.704 10.018 22.957 1.00 0.00 H HETATM 93 H LIG 1 -5.805 8.110 25.466 1.00 0.00 H HETATM 94 H LIG 1 -4.300 6.815 25.002 1.00 0.00 H HETATM 95 H LIG 1 -5.136 5.912 23.764 1.00 0.00 H HETATM 96 H LIG 1 -2.902 5.814 22.547 1.00 0.00 H HETATM 97 H LIG 1 -1.717 6.746 25.061 1.00 0.00 H HETATM 98 H LIG 1 -1.452 7.244 23.409 1.00 0.00 H HETATM 99 H LIG 1 -4.828 2.250 24.548 1.00 0.00 H HETATM 100 H LIG 1 -3.125 2.037 24.903 1.00 0.00 H HETATM 101 H LIG 1 -2.838 0.816 22.736 1.00 0.00 H HETATM 102 H LIG 1 -4.557 0.933 22.490 1.00 0.00 H HETATM 103 H LIG 1 -4.979 -0.315 24.503 1.00 0.00 H HETATM 104 H LIG 1 -3.271 -0.378 24.828 1.00 0.00 H HETATM 105 H LIG 1 -2.998 -1.493 22.595 1.00 0.00 H HETATM 106 H LIG 1 -4.768 -1.625 22.622 1.00 0.00 H HETATM 107 H LIG 1 -4.728 -3.046 24.527 1.00 0.00 H HETATM 108 H LIG 1 -2.984 -2.859 24.641 1.00 0.00 H HETATM 109 H LIG 1 -2.594 -4.111 22.664 1.00 0.00 H HETATM 110 H LIG 1 -4.278 -4.084 22.239 1.00 0.00 H HETATM 111 H LIG 1 -4.812 -5.456 24.299 1.00 0.00 H HETATM 112 H LIG 1 -3.113 -5.525 24.655 1.00 0.00 H HETATM 113 H LIG 1 -3.979 -6.382 21.963 1.00 0.00 H HETATM 114 H LIG 1 -2.632 -6.904 23.002 1.00 0.00 H HETATM 115 H LIG 1 -5.391 -7.939 22.952 1.00 0.00 H HETATM 116 H LIG 1 -4.477 -7.935 24.441 1.00 0.00 H HETATM 117 H LIG 1 -2.650 -9.098 23.307 1.00 0.00 H HETATM 118 H LIG 1 -3.683 -9.172 21.879 1.00 0.00 H HETATM 119 H LIG 1 -5.382 -10.432 23.346 1.00 0.00 H HETATM 120 H LIG 1 -4.003 -10.619 24.455 1.00 0.00 H HETATM 121 H LIG 1 -2.785 -11.819 22.789 1.00 0.00 H HETATM 122 H LIG 1 -4.185 -11.701 21.732 1.00 0.00 H HETATM 123 H LIG 1 -4.186 -13.832 22.709 1.00 0.00 H HETATM 124 H LIG 1 -5.498 -12.804 23.352 1.00 0.00 H HETATM 125 H LIG 1 -4.434 -12.564 25.477 1.00 0.00 H HETATM 126 H LIG 1 -3.007 -13.403 24.887 1.00 0.00 H HETATM 127 H LIG 1 -5.689 -14.642 25.243 1.00 0.00 H HETATM 128 H LIG 1 -4.291 -14.883 26.276 1.00 0.00 H HETATM 129 H LIG 1 -4.260 -15.432 24.630 1.00 0.00 H CONECT 1 2 2 3 33 CONECT 2 1 1 CONECT 3 1 4 51 52 CONECT 4 3 5 53 54 CONECT 5 4 6 55 56 CONECT 6 5 7 57 58 CONECT 7 6 8 59 60 CONECT 8 7 9 61 62 CONECT 9 8 10 63 64 CONECT 10 11 9 65 66 CONECT 11 10 12 67 68 CONECT 12 11 13 69 70 CONECT 13 12 14 71 72 CONECT 14 13 15 15 73 CONECT 15 14 14 16 74 CONECT 16 15 17 75 76 CONECT 17 16 77 78 79 CONECT 18 19 20 21 22 CONECT 19 23 18 80 81 CONECT 20 18 82 83 84 CONECT 21 18 85 86 87 CONECT 22 18 88 89 90 CONECT 23 19 28 91 92 CONECT 24 27 28 25 25 CONECT 24 26 CONECT 25 24 24 CONECT 26 24 93 CONECT 27 29 24 CONECT 28 23 24 CONECT 29 30 27 94 95 CONECT 30 32 29 31 96 CONECT 31 30 34 CONECT 32 30 33 97 98 CONECT 33 1 32 CONECT 34 31 35 35 36 CONECT 35 34 34 CONECT 36 34 37 99 100 CONECT 37 36 38 101 102 CONECT 38 37 39 103 104 CONECT 39 38 40 105 106 CONECT 40 39 41 107 108 CONECT 41 40 42 109 110 CONECT 42 41 43 111 112 CONECT 43 44 42 113 114 CONECT 44 43 45 115 116 CONECT 45 44 46 117 118 CONECT 46 45 47 119 120 CONECT 47 46 48 121 122 CONECT 48 47 49 123 124 CONECT 49 48 50 125 126 CONECT 50 49 127 128 129 CONECT 51 3 CONECT 52 3 CONECT 53 4 CONECT 54 4 CONECT 55 5 CONECT 56 5 CONECT 57 6 CONECT 58 6 CONECT 59 7 CONECT 60 7 CONECT 61 8 CONECT 62 8 CONECT 63 9 CONECT 64 9 CONECT 65 10 CONECT 66 10 CONECT 67 11 CONECT 68 11 CONECT 69 12 CONECT 70 12 CONECT 71 13 CONECT 72 13 CONECT 73 14 CONECT 74 15 CONECT 75 16 CONECT 76 16 CONECT 77 17 CONECT 78 17 CONECT 79 17 CONECT 80 19 CONECT 81 19 CONECT 82 20 CONECT 83 20 CONECT 84 20 CONECT 85 21 CONECT 86 21 CONECT 87 21 CONECT 88 22 CONECT 89 22 CONECT 90 22 CONECT 91 23 CONECT 92 23 CONECT 93 26 CONECT 94 29 CONECT 95 29 CONECT 96 30 CONECT 97 32 CONECT 98 32 CONECT 99 36 CONECT 100 36 CONECT 101 37 CONECT 102 37 CONECT 103 38 CONECT 104 38 CONECT 105 39 CONECT 106 39 CONECT 107 40 CONECT 108 40 CONECT 109 41 CONECT 110 41 CONECT 111 42 CONECT 112 42 CONECT 113 43 CONECT 114 43 CONECT 115 44 CONECT 116 44 CONECT 117 45 CONECT 118 45 CONECT 119 46 CONECT 120 46 CONECT 121 47 CONECT 122 47 CONECT 123 48 CONECT 124 48 CONECT 125 49 CONECT 126 49 CONECT 127 50 CONECT 128 50 CONECT 129 50 MASTER 0 0 0 0 0 0 0 0 129 0 129 0 END