MacWorld 1999 February

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/ MacWorld 1999 February / Macworld (1999-02).dmg / Serious Demos / CrystalMaker 3.1.0 demo / CrystalMaker_DEMO_020 / Demo Crystals / •CM Text Files• / Molecule Entry / myoglobin⁄heme.dat

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Text File | 1996-06-06 | 23.5 KB | 590 lines | [TEXT/CRMK]

! This is an example text file, using CrystalMaker-2's new ! extended text format. ! (lines beginning with '!' or '//' are comments, and are ! ignored by CrystalMaker). ! ! ! The MOLE card indicates that this is a molecule - it tells ! crystalmaker to read in the atomic coordinates as ! orthogonal coordinates (rather than fractional coordinates). ! The MOLE card should come at the very beginning of the file. ! MOLE CrystalMaker molecule format ! ! The TITL line is optional - it will be used in the ! print preview window ! TITL myoglobin/heme ! ! The following note text will be copied into CrystalMaker's ! notebook window. Please remember to insert a ! HARD RETURN at the end of every line: CrystalMaker cannot ! cope with lines longer than 72 characters!!! ! NOTE myoglobin/heme This was originally a MacMolecule file, and was imported into CrystalMaker-2. This new program allows us to handle molecules in a much easier way than before. ! ! Model type MODL 4 ! ! Background colour (R,B,B fractional values) BKCL 0.00000 0.00000 0.00000 ! ! Bond colour (R,G, B fractional values) BNCL 0.68666 0.68666 0.68666 ! ! Bond radius settings (fractions of smallest atom radii) ! Ball&Stick; Stick plot BRAD 0.250 0.500 ! ! Light direction vector (fractional values, again). LTDN 0.57735 0.57735 0.57735 ! ! Rendering settings for atoms (AREN), bonds (BREN) & polyhedra (PREN): ! arguments are: ambient, diffuse, specular reflection coefficients, ! followed by the Phong exponent term (N). AREN 0.7500 0.7500 1.0000 10 BREN 0.5000 0.9000 1.0000 10 PREN 0.5000 0.9000 0.0000 1 ! ! No unit cell for molecules (this flag is optional though) SHCL 0 ! ! Request the PhotoColour rendering mode. COLS 1 ! ! A big advantage of CrystalMaker over MacMolecule is that ! CrystalMaker will find bonds for you! Here we specify ! maximum bond lengths for searching. ! BMAX X X 1.3788 BMAX F O 1.8523 BMAX F N 1.8627 BMAX C C 1.3663 BMAX N C 1.2183 BMAX C O 1.1596 ! ! Atom types defined (the symbols must match the ! symbols in the atoms list). ! Arguments are:- ! Symbol, Radius [Å], RGB colour fractions ! TYPE C 1.31 0.5000 0.5000 0.5000 F 1.75 0.8000 0.0000 0.6000 N 1.31 0.0000 0.0000 1.0000 O 1.23 1.0000 0.0000 0.0000 X 0.53 1.0000 0.0000 0.0000 ! ! And finally... the ORTHOGONAL coordinates ! of atoms in the "molecule". ! ATOM C C1220 6.4462 -6.2226 3.8226 C C1221 3.6972 -2.9980 4.1083 C C1222 4.8862 -1.6976 0.2383 C C1223 7.6554 -4.8780 -0.0040 C C1225 5.6077 -5.4562 4.2440 C C1226 5.0704 -5.5472 5.3481 C C1227 4.2638 -4.6306 5.4295 C C1228 4.3479 -3.9801 4.3838 C C1229 3.4832 -4.3513 6.4584 C C1230 5.3703 -6.4399 6.2802 C C1231 6.1289 -5.9722 7.2915 C C1232 7.2513 -5.3952 6.8043 C C1236 3.7843 -2.3707 3.0793 C C1237 3.0946 -1.4208 2.7979 C C1238 3.4342 -1.0720 1.6550 C C1239 4.3434 -1.7823 1.3163 C C1240 2.1559 -0.9375 3.6133 C C1241 2.9489 -0.2387 0.9126 C C1242 1.9176 0.3653 1.1485 C C1244 5.7477 -2.4301 -0.1792 C C1245 6.2246 -2.3970 -1.3096 C C1246 7.0135 -3.3598 -1.3762 C C1247 7.0097 -3.8931 -0.2787 C C1248 5.8856 -1.4930 -2.2368 C C1249 7.6682 -3.7673 -2.3263 C C1250 7.6280 -3.2393 -3.4460 C C1252 7.5659 -5.5124 1.0134 C C1253 8.1691 -6.5525 1.2240 C C1254 7.7803 -6.9782 2.2928 C C1255 7.0021 -6.1461 2.7519 C C1256 9.0814 -7.0901 0.4178 C C1257 8.0961 -8.1618 2.8075 C C1258 7.3706 -9.1470 2.2602 C C1259 7.7363 -10.3271 2.7526 F F1219 5.7547 -3.8192 2.1530 N N1224 5.1780 -4.4828 3.6783 N N1235 4.5522 -2.5884 2.1767 N N1243 6.2069 -3.3451 0.4291 N N1251 6.8507 -5.2656 1.9529 O O1233 7.6588 -4.5272 7.2799 O O1234 7.9735 -5.9511 6.1060 O O1260 8.6180 -10.8219 2.3686 O O1261 7.2682 -10.7186 3.7186 O O1262 4.6140 -4.9670 1.2899 X X1 -0.7934 17.7284 4.9715 X X2 -1.2259 16.5415 5.2203 X X3 -2.3145 16.1364 4.5030 X X4 -2.8149 15.1007 4.7303 X X5 -3.9967 14.8669 4.2486 X X6 -4.9151 15.4561 5.0176 X X7 -5.7970 15.9897 4.4707 X X8 -6.7761 16.3632 5.2109 X X9 -7.4373 15.3227 5.7509 X X10 -8.1388 15.6359 6.5867 X X11 -8.8993 14.7947 7.1415 X X12 -9.7767 14.3221 6.2401 X X13 -10.1800 15.0899 5.4588 X X14 -10.9247 14.7390 4.4510 X X15 -10.3316 13.9171 3.5539 X X16 -9.1960 14.0830 3.3747 X X17 -8.5914 13.2762 2.5690 X X18 -8.3717 12.1189 3.1959 X X19 -8.1378 12.1899 4.3521 X X20 -8.0609 11.0635 4.9965 X X21 -9.2202 10.3906 5.0046 X X22 -10.2062 11.0449 5.0457 X X23 -11.3659 10.4546 4.9635 X X24 -11.4859 9.7143 3.8409 X X25 -11.1575 10.2463 2.8878 X X26 -11.2058 9.7175 1.7171 X X27 -10.4421 8.6300 1.6696 X X28 -9.4191 8.7201 2.2285 X X29 -8.5861 7.7281 2.2469 X X30 -9.0761 6.6713 2.9268 X X31 -9.4795 6.9254 3.9497 X X32 -9.7994 5.9566 4.7189 X X33 -10.9831 5.4421 4.3923 X X34 -11.6977 6.1732 3.8789 X X35 -12.8245 5.7057 3.4683 X X36 -12.6973 4.7945 2.4868 X X37 -11.8900 5.0097 1.6710 X X38 -11.5277 4.0905 0.8358 X X39 -10.8674 3.0169 1.3422 X X40 -10.1533 3.2037 2.2619 X X41 -9.5133 2.2350 2.8371 X X42 -10.2793 1.3714 3.5328 X X43 -11.1922 1.8142 4.0453 X X44 -12.0525 1.0678 4.6297 X X45 -12.6184 0.1929 3.7824 X X46 -12.6901 0.5323 2.6775 X X47 -13.1408 -0.2770 1.7769 X X48 -12.1780 -1.1571 1.4564 X X49 -11.0867 -0.7062 1.4106 X X50 -10.1049 -1.5244 1.2234 X X51 -10.1011 -2.4612 2.1722 X X52 -10.4579 -2.1108 3.2177 X X53 -10.3816 -2.9582 4.1735 X X54 -11.2770 -3.9547 4.1654 X X55 -12.1468 -3.8065 3.4028 X X56 -12.9998 -4.7395 3.1717 X X57 -12.5401 -5.7553 2.4153 X 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-5.2424 -8.4320 X X92 -0.7854 -4.1937 -9.1722 X X93 0.4582 -3.7147 -9.0715 X X94 0.9062 -3.7231 -8.0041 X X95 2.1495 -3.3624 -7.8220 X X96 2.9987 -4.1421 -8.5112 X X97 2.8069 -5.2955 -8.3950 X X98 3.5916 -6.1486 -8.9524 X X99 3.5940 -6.0907 -10.2893 X X100 2.5715 -5.9216 -10.7582 X X101 2.5156 -5.8755 -12.0269 X X102 2.9109 -4.6885 -12.5212 X X103 2.5553 -3.7509 -11.9591 X X104 2.8759 -2.6089 -12.4521 X X105 4.1831 -2.3344 -12.3478 X X106 4.7143 -2.8272 -11.4344 X X107 5.9488 -2.6537 -11.0663 X X108 6.5078 -3.8016 -10.6256 X X109 6.8635 -4.5294 -11.4441 X X110 7.3355 -5.7037 -11.2114 X X111 8.3608 -5.7288 -10.3610 X X112 9.0107 -4.7720 -10.3595 X X113 10.0549 -4.7087 -9.6363 X X114 9.7588 -4.7763 -8.3239 X X115 8.6981 -4.4352 -7.9994 X X116 8.3598 -4.5020 -6.7591 X X117 8.1583 -5.7653 -6.3320 X X118 7.8331 -6.4999 -7.1546 X X119 7.6346 -7.7250 -6.8377 X X120 8.8045 -8.2988 -6.5190 X X121 9.7465 -7.9075 -7.0935 X X122 10.9354 -8.3944 -6.8183 X X123 11.4045 -8.1072 -5.6056 X X124 10.8714 -7.2259 -5.0671 X X125 11.0392 -6.9892 -3.8102 X X126 10.4722 -7.9150 -3.0154 X X127 9.6775 -8.6029 -3.4868 X X128 9.1245 -9.4798 -2.7256 X X129 9.5359 -10.7311 -2.9423 X X130 10.3133 -11.1542 -2.1804 X X131 10.7653 -12.3363 -2.3748 X X132 9.7642 -13.2221 -2.3347 X X133 8.9144 -12.9496 -1.5881 X X134 7.8858 -13.7156 -1.4934 X X135 6.9976 -13.7154 -2.4805 X X136 7.1082 -12.8801 -3.2594 X X137 6.2756 -12.8295 -4.2391 X X138 6.8483 -12.9106 -5.4521 X X139 8.0017 -12.9612 -5.4594 X X140 8.7461 -12.8224 -6.5104 X X141 8.5818 -13.7632 -7.4332 X X142 7.9743 -14.6723 -7.0481 X X143 7.7079 -15.7083 -7.7606 X X144 6.6118 -15.5643 -8.5137 X X145 5.8808 -14.7338 -8.2058 X X146 4.7558 -14.5866 -8.8601 X X147 4.9666 -13.9442 -10.0030 X X148 4.6380 -14.4891 -10.9632 X X149 4.8714 -13.9573 -12.1254 X X150 3.7599 -13.4453 -12.6868 X X151 2.7828 -13.9914 -12.4936 X X152 1.7474 -13.5343 -13.0764 X X153 0.8456 -13.0265 -12.2267 X X154 0.0311 -12.3665 -12.7040 X X155 -0.8876 -11.8850 -11.9849 X X156 -1.6581 -12.8370 -11.4469 X X157 -1.8628 -13.7602 -12.1255 X X158 -2.5332 -14.7762 -11.6470 X X159 -1.9352 -15.3389 -10.5843 X X160 -0.7760 -15.5175 -10.6669 X X161 -0.1492 -16.0142 -9.6603 X X162 -0.2315 -15.1898 -8.6134 X X163 -0.1860 -14.0519 -8.8548 X X164 -0.2205 -13.1990 -7.8610 X X165 -1.3695 -13.2518 -7.2177 X X166 -2.2858 -13.2727 -7.9354 X X167 -3.4702 -13.3418 -7.4616 X X168 -3.6715 -14.4452 -6.7487 X X169 -3.0459 -15.3690 -7.0951 X X170 -3.1835 -16.5149 -6.5260 X X171 -2.5894 -16.5971 -5.3270 X X172 -1.7089 -15.8824 -5.1284 X X173 -1.0226 -15.9948 -4.0536 X X174 -1.6152 -15.5256 -2.9436 X X175 -1.7850 -16.3245 -2.0979 X X176 -2.2256 -15.9835 -0.9278 X X177 -1.3435 -15.2188 -0.2788 X X178 -0.2282 -15.4932 -0.4224 X X179 0.6807 -14.8355 0.2325 X X180 0.7426 -13.5522 -0.1572 X X181 0.5886 -13.3559 -1.2930 X X182 0.5447 -12.1431 -1.7646 X X183 -0.5123 -11.4665 -1.2937 X X184 -1.4997 -12.0674 -1.2672 X X185 -2.5448 -11.6071 -0.6900 X X186 -2.3601 -11.3393 0.6125 X X187 -1.7440 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