# Name: 9169 # Creating user name: ijen # Creation time: Tue May 23 12:07:20 2000 # Modifying user name: ijen # Modification time: Tue May 23 12:08:28 2000 @MOLECULE 9169 58 61 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 O1 38.4712 28.4549 57.3405 O.3 1 UNK4 -0.4492 2 C2 38.7416 28.2394 58.7275 C.3 1 UNK4 0.1220 3 C3 38.0518 26.9508 59.1907 C.3 1 UNK4 0.0547 4 C4 38.2280 29.3996 59.5227 C.2 1 UNK4 0.1146 5 C5 40.2280 28.0549 58.9289 C.2 1 UNK4 0.0847 6 C6 36.5393 27.1649 59.1080 C.3 1 UNK4 0.0772 7 C7 38.4887 25.7974 58.2934 C.3 1 UNK4 0.1675 8 O8 38.9975 30.5020 59.6254 O.3 1 UNK4 -0.3331 9 C9 37.0376 29.3903 60.1368 C.2 1 UNK4 0.1116 10 O10 40.9149 28.9341 59.4069 O.2 1 UNK4 -0.4000 11 C11 40.8068 26.7684 58.5239 C.2 1 UNK4 0.0994 12 O12 35.8662 25.9298 59.3605 O.3 1 UNK4 -0.3881 13 C13 36.1336 28.1930 60.1593 C.3 1 UNK4 0.0740 14 N14 37.9720 26.0180 56.9367 N.3 1 UNK4 -0.3200 15 C15 39.9872 25.7014 58.2439 C.2 1 UNK4 0.1804 16 C16 36.6121 30.5649 60.8286 C.2 1 UNK4 0.2305 17 C17 42.2656 26.6221 58.4162 C.2 1 UNK4 0.1693 18 C18 34.6877 28.6361 59.9355 C.3 1 UNK4 0.0809 19 C19 38.8279 25.2440 56.0281 C.3 1 UNK4 0.0716 20 C20 36.6388 25.4036 56.8862 C.3 1 UNK4 0.0716 21 O21 40.5463 24.5277 57.9137 O.3 1 UNK4 -0.2914 22 O22 37.3662 31.5183 60.9329 O.2 1 UNK4 -0.3261 23 C23 35.2502 30.5850 61.4028 C.ar 1 UNK4 0.0989 24 N24 43.0254 27.6825 58.0889 N.am 1 UNK4 -0.3091 25 O25 42.7290 25.5152 58.6362 O.2 1 UNK4 -0.4149 26 C26 34.5533 29.2640 58.5357 C.3 1 UNK4 -0.0557 27 O27 33.8197 27.5042 60.0363 O.3 1 UNK4 -0.4199 28 C28 34.3122 29.6539 60.9837 C.ar 1 UNK4 -0.0095 29 C29 34.9026 31.5282 62.3762 C.ar 1 UNK4 0.1366 30 C30 33.0426 29.6700 61.5161 C.ar 1 UNK4 -0.0413 31 O31 35.8150 32.4355 62.8057 O.3 1 UNK4 -0.3201 32 C32 33.6173 31.5281 62.8992 C.ar 1 UNK4 0.0029 33 C33 32.7032 30.6046 62.4813 C.ar 1 UNK4 -0.0343 34 H34 38.9230 29.2730 57.0911 H 1 UNK4 0.1840 35 H35 38.3335 26.7373 60.2216 H 1 UNK4 0.0278 36 H36 36.2753 27.5289 58.1148 H 1 UNK4 0.0634 37 H37 38.0818 24.8647 58.6852 H 1 UNK4 0.1272 38 H38 39.2828 30.9679 58.8275 H 1 UNK4 0.2505 39 H39 34.9184 26.1113 59.2998 H 1 UNK4 0.2102 40 H40 36.1815 27.7351 61.1584 H 1 UNK4 0.0640 41 H41 38.4839 25.3760 55.0030 H 1 UNK4 0.0881 42 H42 39.8575 25.5919 56.1131 H 1 UNK4 0.0881 43 H43 38.7792 24.1879 56.2950 H 1 UNK4 0.0881 44 H44 36.3573 25.2311 55.8478 H 1 UNK4 0.0881 45 H45 36.6569 24.4534 57.4210 H 1 UNK4 0.0881 46 H46 35.9139 26.0702 57.3535 H 1 UNK4 0.0881 47 H47 41.5076 24.4263 57.9423 H 1 UNK4 0.2718 48 H48 42.6390 28.6008 58.1746 H 1 UNK4 0.1786 49 H49 43.9636 27.5632 57.7638 H 1 UNK4 0.1786 50 H50 34.2977 28.4820 57.8056 H 1 UNK4 0.0163 51 H51 33.7599 30.0257 58.5511 H 1 UNK4 0.0163 52 H52 35.5072 29.7331 58.2527 H 1 UNK4 0.0163 53 H53 33.5369 27.4006 60.9373 H 1 UNK4 0.1962 54 H54 32.3088 28.9523 61.1799 H 1 UNK4 0.0793 55 H55 35.5718 33.0841 63.4801 H 1 UNK4 0.2521 56 H56 33.3411 32.2532 63.6504 H 1 UNK4 0.0809 57 H57 31.7053 30.6103 62.8934 H 1 UNK4 0.0709 58 H58 37.9353 26.9957 56.6926 H 1 UNK4 0.3515 @BOND 1 2 1 1 2 1 34 1 3 3 2 1 4 2 4 1 5 2 5 1 6 3 6 1 7 7 3 1 8 3 35 1 9 4 8 1 10 4 9 2 11 5 10 2 12 11 5 1 13 6 12 1 14 6 13 1 15 6 36 1 16 14 7 1 17 7 15 1 18 7 37 1 19 8 38 1 20 13 9 1 21 9 16 1 22 15 11 2 23 11 17 1 24 12 39 1 25 13 18 1 26 13 40 1 27 14 19 1 28 14 20 1 29 58 14 1 30 15 21 1 31 16 22 2 32 16 23 1 33 17 24 am 34 17 25 2 35 18 26 1 36 18 27 1 37 18 28 1 38 19 41 1 39 19 42 1 40 19 43 1 41 20 44 1 42 20 45 1 43 20 46 1 44 21 47 1 45 23 28 ar 46 23 29 ar 47 24 48 1 48 24 49 1 49 26 50 1 50 26 51 1 51 26 52 1 52 27 53 1 53 28 30 ar 54 29 31 1 55 29 32 ar 56 30 33 ar 57 30 54 1 58 31 55 1 59 32 33 ar 60 32 56 1 61 33 57 1 @SUBSTRUCTURE 1 UNK4 58 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 33 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 33 # Name: 78502 # Creating user name: ijen # Creation time: Tue May 23 12:28:37 2000 # Modifying user name: ijen # Modification time: Tue May 23 12:29:14 2000 @MOLECULE 78502 55 58 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 O1 41.3161 28.6127 59.6009 O.3 1 UNK1 -0.4523 2 C2 40.3864 28.0473 60.5269 C.3 1 UNK1 0.1182 3 C3 39.7062 26.8183 59.9258 C.3 1 UNK1 0.0552 4 C4 41.0910 27.6238 61.8002 C.2 1 UNK1 0.1136 5 C5 39.2900 29.0430 60.8607 C.2 1 UNK1 0.0812 6 C6 38.9538 27.1689 58.6557 C.3 1 UNK1 0.1671 7 C7 40.6931 25.6889 59.6860 C.3 1 UNK1 0.0916 8 O8 40.9087 28.2595 62.9748 O.3 1 UNK1 -0.3334 9 C9 41.9213 26.5531 61.6676 C.2 1 UNK1 0.1226 10 O10 39.1653 29.5235 61.9683 O.2 1 UNK1 -0.4018 11 C11 38.3886 29.3857 59.7479 C.2 1 UNK1 0.0986 12 N12 37.9700 26.1123 58.3847 N.3 1 UNK1 -0.3200 13 C13 38.2407 28.4790 58.7240 C.2 1 UNK1 0.1802 14 O14 40.8698 25.5203 58.2776 O.3 1 UNK1 -0.3850 15 C15 42.0508 25.9507 60.3237 C.3 1 UNK1 0.1018 16 C16 42.6162 26.0699 62.7945 C.2 1 UNK1 0.2128 17 C17 37.6656 30.6655 59.7309 C.2 1 UNK1 0.1692 18 C18 36.7824 26.4244 59.1923 C.3 1 UNK1 0.0716 19 C19 37.5727 26.2559 56.9780 C.3 1 UNK1 0.0716 20 O20 37.4031 28.7922 57.7246 O.3 1 UNK1 -0.2914 21 C21 42.8835 24.7095 60.3160 C.2 1 UNK1 -0.0054 22 O22 42.5014 26.6342 63.8701 O.2 1 UNK1 -0.3437 23 C23 43.4857 24.8872 62.6956 C.ar 1 UNK1 0.0842 24 N24 37.3134 31.2543 60.8878 N.am 1 UNK1 -0.3091 25 O25 37.4138 31.1449 58.6377 O.2 1 UNK1 -0.4149 26 C26 43.0238 23.9825 59.2052 C.2 1 UNK1 -0.0923 27 C27 43.5912 24.2160 61.5055 C.ar 1 UNK1 0.0128 28 C28 44.1808 24.4149 63.8134 C.ar 1 UNK1 0.1102 29 C29 44.3982 23.0821 61.4275 C.ar 1 UNK1 0.0437 30 O30 44.0660 25.0517 65.0063 O.3 1 UNK1 -0.3271 31 C31 44.9869 23.2915 63.6961 C.ar 1 UNK1 -0.0255 32 CL32 44.5675 22.2405 59.9191 Cl 1 UNK1 -0.0772 33 C33 45.0654 22.6282 62.5510 C.ar 1 UNK1 -0.0506 34 H34 41.7112 29.3811 60.0351 H 1 UNK1 0.1831 35 H35 38.9787 26.4538 60.6510 H 1 UNK1 0.0273 36 H36 39.6627 27.2038 57.8288 H 1 UNK1 0.1271 37 H37 40.2832 24.7679 60.1012 H 1 UNK1 0.0668 38 H38 41.5220 28.9554 63.2488 H 1 UNK1 0.2507 39 H39 41.2896 26.3273 57.9505 H 1 UNK1 0.2105 40 H40 42.6157 26.6636 59.7051 H 1 UNK1 0.0888 41 H41 37.0769 26.5639 60.2325 H 1 UNK1 0.0881 42 H42 36.3201 27.3394 58.8204 H 1 UNK1 0.0881 43 H43 36.0694 25.6034 59.1231 H 1 UNK1 0.0881 44 H44 36.7815 25.5405 56.7486 H 1 UNK1 0.0881 45 H45 37.2085 27.2679 56.8036 H 1 UNK1 0.0881 46 H46 38.4327 26.0640 56.3367 H 1 UNK1 0.0881 47 H47 36.9854 29.6633 57.6990 H 1 UNK1 0.2718 48 H48 37.5510 30.8084 61.7507 H 1 UNK1 0.1786 49 H49 36.8207 32.1245 60.8937 H 1 UNK1 0.1786 50 H50 42.3149 23.1863 58.9824 H 1 UNK1 0.0447 51 H51 43.8472 24.1853 58.5220 H 1 UNK1 0.0447 52 H52 44.5475 24.7223 65.7777 H 1 UNK1 0.2512 53 H53 45.5256 22.9256 64.5579 H 1 UNK1 0.0562 54 H54 45.6900 21.7499 62.4833 H 1 UNK1 0.0635 55 H55 38.3319 25.1904 58.5721 H 1 UNK1 0.3515 @BOND 1 2 1 1 2 1 34 1 3 3 2 1 4 2 4 1 5 2 5 1 6 6 3 1 7 3 7 1 8 3 35 1 9 4 8 1 10 4 9 2 11 5 10 2 12 11 5 1 13 12 6 1 14 6 13 1 15 6 36 1 16 7 14 1 17 7 15 1 18 7 37 1 19 8 38 1 20 15 9 1 21 9 16 1 22 13 11 2 23 11 17 1 24 12 18 1 25 12 19 1 26 55 12 1 27 13 20 1 28 14 39 1 29 15 21 1 30 15 40 1 31 16 22 2 32 16 23 1 33 17 24 am 34 17 25 2 35 18 41 1 36 18 42 1 37 18 43 1 38 19 44 1 39 19 45 1 40 19 46 1 41 20 47 1 42 21 26 2 43 21 27 1 44 23 27 ar 45 23 28 ar 46 24 48 1 47 24 49 1 48 26 50 1 49 26 51 1 50 27 29 ar 51 28 30 1 52 28 31 ar 53 29 32 1 54 29 33 ar 55 30 52 1 56 31 33 ar 57 31 53 1 58 33 54 1 @SUBSTRUCTURE 1 UNK1 55 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 33 # Name: 103840 # Creating user name: ijen # Creation time: Tue May 23 13:12:23 2000 # Modifying user name: ijen # Modification time: Tue May 23 13:13:39 2000 @MOLECULE 103840 50 53 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 N1 38.7345 29.8713 59.0061 N.pl3 1 UNK49 -0.1835 2 N2 37.6817 29.5641 59.7934 N.2 1 UNK49 -0.1818 3 C3 39.9340 29.2926 59.2268 C.ar 1 UNK49 0.1562 4 C4 36.5030 29.6058 59.3224 C.2 1 UNK49 0.0432 5 C5 40.2669 28.0673 58.6042 C.ar 1 UNK49 0.0616 6 N6 40.8181 29.8654 60.0229 N.ar 1 UNK49 -0.2994 7 C7 35.3255 29.2625 60.2031 C.ar 1 UNK49 -0.0017 8 C8 41.5428 27.5126 58.8785 C.ar 1 UNK49 0.0616 9 C9 39.3937 27.3947 57.7428 C.ar 1 UNK49 -0.0321 10 N10 41.9711 29.3655 60.2703 N.ar 1 UNK49 -0.2994 11 C11 34.6916 30.2613 60.9394 C.ar 1 UNK49 -0.0343 12 C12 34.8654 27.9438 60.2783 C.ar 1 UNK49 -0.0486 13 C13 42.3948 28.2261 59.7547 C.ar 1 UNK49 0.1562 14 C14 41.9124 26.3024 58.2842 C.ar 1 UNK49 -0.0321 15 C15 39.7849 26.2154 57.1789 C.ar 1 UNK49 -0.0464 16 C16 33.6036 29.9354 61.7519 C.ar 1 UNK49 0.0309 17 C17 33.7894 27.6289 61.0830 C.ar 1 UNK49 -0.0554 18 N18 43.6222 27.7515 60.0558 N.pl3 1 UNK49 -0.1835 19 C19 41.0378 25.6717 57.4480 C.ar 1 UNK49 -0.0464 20 C20 32.9109 31.0114 62.5535 C.2 1 UNK49 0.1271 21 C21 33.1585 28.6107 61.8203 C.ar 1 UNK49 -0.0433 22 N22 43.7861 26.9241 61.1099 N.2 1 UNK49 -0.1818 23 O23 31.9731 31.6239 62.0699 O.2 1 UNK49 -0.3619 24 C24 44.0388 27.4020 62.2590 C.2 1 UNK49 0.0432 25 C25 44.2216 26.4766 63.4381 C.ar 1 UNK49 -0.0017 26 C26 45.4883 25.9850 63.7484 C.ar 1 UNK49 -0.0343 27 C27 43.1227 26.1154 64.2241 C.ar 1 UNK49 -0.0486 28 C28 45.6491 25.1303 64.8395 C.ar 1 UNK49 0.0309 29 C29 43.2896 25.2688 65.3024 C.ar 1 UNK49 -0.0554 30 C30 47.0182 24.5937 65.1829 C.2 1 UNK49 0.1271 31 C31 44.5393 24.7732 65.6135 C.ar 1 UNK49 -0.0433 32 O32 47.9824 25.3411 65.1893 O.2 1 UNK49 -0.3619 33 H33 38.6212 30.5433 58.2337 H 1 UNK49 0.2464 34 H34 36.3415 29.8897 58.2836 H 1 UNK49 0.0837 35 H35 38.4186 27.8059 57.5259 H 1 UNK49 0.0716 36 H36 35.0443 31.2846 60.8805 H 1 UNK49 0.0683 37 H37 35.3538 27.1656 59.7031 H 1 UNK49 0.0662 38 H38 42.8816 25.8702 58.4850 H 1 UNK49 0.0716 39 H39 39.1114 25.6957 56.5139 H 1 UNK49 0.0693 40 H40 33.4352 26.6059 61.1386 H 1 UNK49 0.0630 41 H41 44.4334 28.0194 59.4804 H 1 UNK49 0.2464 42 H42 41.3215 24.7368 56.9888 H 1 UNK49 0.0693 43 H43 33.2483 31.2406 63.5632 H 1 UNK49 0.1340 44 H44 32.3142 28.3544 62.4499 H 1 UNK49 0.0671 45 H45 44.1231 28.4793 62.3942 H 1 UNK49 0.0837 46 H46 46.3423 26.2672 63.1433 H 1 UNK49 0.0683 47 H47 42.1372 26.5001 63.9874 H 1 UNK49 0.0662 48 H48 42.4363 24.9908 65.9104 H 1 UNK49 0.0630 49 H49 47.1449 23.5394 65.4244 H 1 UNK49 0.1340 50 H50 44.6609 24.1089 66.4614 H 1 UNK49 0.0671 @BOND 1 1 2 1 2 3 1 1 3 1 33 1 4 2 4 2 5 5 3 ar 6 6 3 ar 7 4 7 1 8 4 34 1 9 8 5 ar 10 5 9 ar 11 10 6 ar 12 7 11 ar 13 7 12 ar 14 13 8 ar 15 8 14 ar 16 9 15 ar 17 9 35 1 18 13 10 ar 19 11 16 ar 20 11 36 1 21 12 17 ar 22 12 37 1 23 18 13 1 24 14 19 ar 25 14 38 1 26 19 15 ar 27 15 39 1 28 16 20 1 29 16 21 ar 30 17 21 ar 31 17 40 1 32 22 18 1 33 18 41 1 34 19 42 1 35 20 23 2 36 20 43 1 37 21 44 1 38 24 22 2 39 25 24 1 40 24 45 1 41 26 25 ar 42 27 25 ar 43 28 26 ar 44 26 46 1 45 29 27 ar 46 27 47 1 47 28 30 1 48 31 28 ar 49 31 29 ar 50 29 48 1 51 30 32 2 52 30 49 1 53 50 31 1 @SUBSTRUCTURE 1 UNK49 50 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 # Name: 117022 # Creating user name: ijen # Creation time: Tue May 23 13:01:54 2000 # Modifying user name: ijen # Modification time: Tue May 23 13:10:40 2000 @MOLECULE 117022 39 42 1 0 1 PROTEIN GAST_HUCK INVALID_CHARGES @DICT PROTEIN PROTEIN @ATOM 1 S1 41.4634 28.4479 63.4994 S.3 1 UNK76 0.0808 2 N2 40.5555 27.9828 62.1537 N.2 1 UNK76 -0.1093 3 C3 42.8621 27.4098 63.1852 C.ar 1 UNK76 0.1320 4 N4 40.6346 28.6901 61.0113 N.2 1 UNK76 -0.1535 5 C5 42.9016 26.1072 63.7087 C.ar 1 UNK76 0.1007 6 N6 43.8893 27.8301 62.4539 N.ar 1 UNK76 -0.2685 7 C7 39.8978 28.3120 59.9191 C.ar 1 UNK76 0.0863 8 C8 44.0316 25.3164 63.4348 C.ar 1 UNK76 0.1647 9 N9 42.0662 25.3595 64.4680 N.2 1 UNK76 -0.2925 10 C10 44.9288 27.0504 62.2232 C.ar 1 UNK76 0.0631 11 C11 40.4327 27.4255 58.9842 C.ar 1 UNK76 -0.0315 12 C12 38.6049 28.8088 59.7404 C.ar 1 UNK76 -0.0315 13 N13 43.8094 24.1127 64.0564 N.pl3 1 UNK76 -0.2325 14 N14 45.0127 25.8253 62.6984 N.ar 1 UNK76 -0.2608 15 C15 42.5967 24.1890 64.6723 C.2 1 UNK76 0.1100 16 C16 39.6852 27.0503 57.8871 C.ar 1 UNK76 -0.0647 17 C17 37.8678 28.4250 58.6399 C.ar 1 UNK76 -0.0647 18 C18 38.4079 27.5502 57.7129 C.ar 1 UNK76 -0.0587 19 S19 37.4711 27.0721 56.3268 S.o2 1 UNK76 -0.1772 20 N20 36.6455 25.7633 56.8262 N.am 1 UNK76 -0.1635 21 O21 36.4494 28.0832 56.1364 O.2 1 UNK76 -0.3656 22 O22 38.2510 26.6667 55.1736 O.2 1 UNK76 -0.3656 23 C23 37.3423 24.6064 57.2518 C.ar 1 UNK76 0.0897 24 N24 37.6369 23.6887 56.3434 N.ar 1 UNK76 -0.3983 25 N25 37.6878 24.4608 58.5228 N.ar 1 UNK76 -0.3983 26 C26 38.2874 22.5874 56.6814 C.ar 1 UNK76 -0.1152 27 C27 38.3390 23.3838 58.9267 C.ar 1 UNK76 -0.1152 28 C28 38.6594 22.4004 58.0037 C.ar 1 UNK76 -0.1346 29 H29 45.7557 27.4129 61.6234 H 1 UNK76 0.1019 30 H30 41.4312 27.0350 59.1182 H 1 UNK76 0.0679 31 H31 38.1824 29.4915 60.4636 H 1 UNK76 0.0679 32 H32 44.5125 23.3627 63.9928 H 1 UNK76 0.2402 33 H33 42.0658 23.4468 65.2666 H 1 UNK76 0.1370 34 H34 40.0988 26.3636 57.1620 H 1 UNK76 0.0620 35 H35 36.8679 28.8086 58.5005 H 1 UNK76 0.0620 36 H36 35.6456 25.7758 56.8340 H 1 UNK76 0.1841 37 H37 38.5220 21.8438 55.9284 H 1 UNK76 0.0047 38 H38 38.6162 23.2772 59.9692 H 1 UNK76 0.0047 39 H39 39.1922 21.5024 58.2951 H 1 UNK76 0.0420 @BOND 1 2 1 1 2 1 3 1 3 4 2 2 4 3 5 ar 5 3 6 ar 6 7 4 1 7 5 8 ar 8 5 9 1 9 6 10 ar 10 11 7 ar 11 12 7 ar 12 8 13 1 13 8 14 ar 14 9 15 2 15 10 14 ar 16 10 29 1 17 16 11 ar 18 11 30 1 19 17 12 ar 20 12 31 1 21 15 13 1 22 13 32 1 23 15 33 1 24 18 16 ar 25 16 34 1 26 18 17 ar 27 17 35 1 28 19 18 1 29 20 19 1 30 19 21 1 31 19 22 1 32 23 20 1 33 20 36 1 34 24 23 ar 35 25 23 ar 36 26 24 ar 37 27 25 ar 38 28 26 ar 39 26 37 1 40 28 27 ar 41 27 38 1 42 39 28 1 @SUBSTRUCTURE 1 UNK76 39 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 # Name: 127625 # Creating user name: ijen # Creation time: Tue May 23 12:11:12 2000 # Modifying user name: ijen # Modification time: Tue May 23 12:18:42 2000 @MOLECULE 127625 53 56 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 O1 39.3642 25.1445 56.2522 O.2 1 UNK20 -0.3703 2 C2 39.5692 25.8491 57.2268 C.2 1 UNK20 0.1550 3 C3 38.5722 26.8533 57.6317 C.ar 1 UNK20 0.0518 4 C4 40.8151 25.6939 58.0070 C.ar 1 UNK20 0.0481 5 C5 38.8090 27.6713 58.7591 C.ar 1 UNK20 0.0587 6 C6 37.3885 27.0018 56.9064 C.ar 1 UNK20 0.0744 7 C7 41.0485 26.5063 59.1300 C.ar 1 UNK20 0.0469 8 C8 41.7622 24.7444 57.6338 C.ar 1 UNK20 -0.0389 9 C9 40.0511 27.5210 59.5304 C.2 1 UNK20 0.1512 10 C10 37.8568 28.6249 59.1366 C.ar 1 UNK20 0.0937 11 N11 37.1454 26.2022 55.7993 N.3 1 UNK20 -0.2835 12 C12 36.4444 27.9640 57.3023 C.ar 1 UNK20 0.1372 13 C13 42.2234 26.3520 59.8603 C.ar 1 UNK20 -0.0390 14 C14 42.9250 24.6047 58.3702 C.ar 1 UNK20 -0.0522 15 O15 40.2539 28.2279 60.5038 O.2 1 UNK20 -0.3749 16 O16 38.0797 29.4143 60.2161 O.3 1 UNK20 -0.3360 17 C17 36.6819 28.7631 58.4033 C.ar 1 UNK20 0.0025 18 O18 35.2934 28.1092 56.5988 O.3 1 UNK20 -0.2598 19 C19 43.1534 25.4023 59.4763 C.ar 1 UNK20 -0.0522 20 C20 34.1945 27.3846 56.9358 C.ar 1 UNK20 0.1149 21 C21 33.2862 27.8874 57.8567 C.ar 1 UNK20 -0.0269 22 C22 33.9752 26.1432 56.3554 C.ar 1 UNK20 -0.0269 23 C23 32.1697 27.1485 58.1979 C.ar 1 UNK20 -0.0449 24 C24 32.8578 25.4089 56.6998 C.ar 1 UNK20 -0.0449 25 C25 31.9574 25.9096 57.6231 C.ar 1 UNK20 0.0776 26 S26 30.5503 24.9820 58.0555 S.o2 1 UNK20 -0.0076 27 C27 29.2332 24.8621 56.8344 C.3 1 UNK20 0.0696 28 O28 30.9452 23.5868 58.0535 O.2 1 UNK20 -0.1707 29 O29 29.9592 25.5204 59.2651 O.2 1 UNK20 -0.1707 30 C30 29.7968 24.2977 55.5293 C.3 1 UNK20 -0.0336 31 C31 28.6768 24.1972 54.4913 C.3 1 UNK20 -0.0544 32 C32 29.2404 23.6329 53.1862 C.3 1 UNK20 -0.0652 33 H33 41.5876 24.1159 56.7681 H 1 UNK20 0.0681 34 H34 36.2452 26.4773 55.4360 H 1 UNK20 0.1473 35 H35 37.8295 26.4557 55.1030 H 1 UNK20 0.1473 36 H36 42.4082 26.9752 60.7279 H 1 UNK20 0.0681 37 H37 43.6637 23.8658 58.0817 H 1 UNK20 0.0663 38 H38 37.4219 30.0734 60.4767 H 1 UNK20 0.2474 39 H39 35.9502 29.4997 58.6991 H 1 UNK20 0.0497 40 H40 44.0689 25.2797 60.0437 H 1 UNK20 0.0663 41 H41 33.4531 28.8551 58.3072 H 1 UNK20 0.0552 42 H42 34.6779 25.7524 55.6351 H 1 UNK20 0.0552 43 H43 31.4637 27.5383 58.9161 H 1 UNK20 0.0609 44 H44 32.6861 24.4433 56.2490 H 1 UNK20 0.0609 45 H45 28.4504 24.2017 57.2081 H 1 UNK20 0.0503 46 H46 28.8156 25.8527 56.6515 H 1 UNK20 0.0503 47 H47 30.5796 24.9581 55.1556 H 1 UNK20 0.0281 48 H48 30.2134 23.3072 55.7112 H 1 UNK20 0.0281 49 H49 27.8940 23.5369 54.8640 H 1 UNK20 0.0263 50 H50 28.2602 25.1878 54.3084 H 1 UNK20 0.0263 51 H51 30.0232 24.2933 52.8125 H 1 UNK20 0.0230 52 H52 29.6570 22.6423 53.3681 H 1 UNK20 0.0230 53 H53 28.4431 23.5608 52.4465 H 1 UNK20 0.0230 @BOND 1 2 1 2 2 3 2 1 3 2 4 1 4 3 5 ar 5 6 3 ar 6 4 7 ar 7 4 8 ar 8 5 9 1 9 10 5 ar 10 6 11 1 11 12 6 ar 12 9 7 1 13 7 13 ar 14 8 14 ar 15 8 33 1 16 9 15 2 17 10 16 1 18 17 10 ar 19 11 34 1 20 11 35 1 21 12 17 ar 22 18 12 1 23 13 19 ar 24 13 36 1 25 14 19 ar 26 14 37 1 27 16 38 1 28 17 39 1 29 20 18 1 30 19 40 1 31 21 20 ar 32 22 20 ar 33 23 21 ar 34 21 41 1 35 24 22 ar 36 22 42 1 37 25 23 ar 38 23 43 1 39 25 24 ar 40 24 44 1 41 26 25 1 42 26 28 1 43 26 29 1 44 30 27 1 45 27 45 1 46 27 46 1 47 31 30 1 48 30 47 1 49 30 48 1 50 32 31 1 51 31 49 1 52 31 50 1 53 32 51 1 54 32 52 1 55 53 32 1 56 27 26 1 @SUBSTRUCTURE 1 UNK20 53 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 # Name: 179171 # Creating user name: ijen # Creation time: Tue May 23 13:25:09 2000 # Modifying user name: ijen # Modification time: Tue May 23 13:25:47 2000 @MOLECULE 179171 45 47 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 C1 39.7576 27.0833 58.7454 C.2 1 UNK89 0.2558 2 O2 40.3800 26.3773 59.5137 O.2 1 UNK89 -0.3754 3 O3 40.4118 27.7997 57.8092 O.3 1 UNK89 -0.2980 4 C4 38.2888 27.1510 58.8319 C.2 1 UNK89 0.1335 5 N5 37.5741 27.9540 57.9409 N.am 1 UNK89 -0.2165 6 C6 37.6395 26.4372 59.7631 C.2 1 UNK89 0.0038 7 C7 36.5536 28.8998 58.3862 C.3 1 UNK89 0.1467 8 C8 36.6873 27.4116 57.0823 C.2 1 UNK89 0.2261 9 C9 38.3858 25.5518 60.7274 C.3 1 UNK89 0.1055 10 C10 36.1290 26.5525 59.8129 C.3 1 UNK89 0.0264 11 C11 35.7291 28.5761 57.1366 C.3 1 UNK89 0.1714 12 S12 35.7049 28.3230 59.8830 S.3 1 UNK89 -0.1115 13 O13 36.8461 26.3178 56.5659 O.2 1 UNK89 -0.3872 14 O14 39.1437 26.3741 61.6530 O.3 1 UNK89 -0.2652 15 N15 34.4162 28.1041 57.5318 N.am 1 UNK89 -0.2614 16 C16 39.9857 25.8008 62.5268 C.2 1 UNK89 0.2326 17 C17 33.4294 29.0101 57.6522 C.2 1 UNK89 0.1909 18 C18 40.1663 24.3042 62.5265 C.3 1 UNK89 0.0374 19 O19 40.5992 26.4836 63.3117 O.2 1 UNK89 -0.3705 20 C20 32.0326 28.5376 57.3716 C.3 1 UNK89 0.0988 21 O21 33.6281 30.1705 57.9722 O.2 1 UNK89 -0.3958 22 S22 32.0799 27.2046 56.1475 S.3 1 UNK89 -0.0687 23 C23 32.7571 27.5016 54.5490 C.ar 1 UNK89 0.0381 24 C24 31.9516 27.9476 53.5011 C.ar 1 UNK89 -0.0217 25 C25 34.1154 27.3008 54.2981 C.ar 1 UNK89 -0.0217 26 C26 32.5211 28.1680 52.2648 C.ar 1 UNK89 0.0039 27 C27 34.6068 27.5452 53.0331 C.ar 1 UNK89 0.0039 28 N28 33.8095 27.9619 52.0671 N.ar 1 UNK89 -0.3066 29 H29 41.3696 27.7110 57.7128 H 1 UNK89 0.2510 30 H30 36.9465 29.9262 58.3409 H 1 UNK89 0.0776 31 H31 37.6756 24.9395 61.2836 H 1 UNK89 0.0764 32 H32 39.0674 24.9052 60.1744 H 1 UNK89 0.0764 33 H33 35.6964 26.1066 58.9167 H 1 UNK89 0.0526 34 H34 35.7499 26.0449 60.6987 H 1 UNK89 0.0526 35 H35 35.6394 29.2716 56.2891 H 1 UNK89 0.0839 36 H36 34.2160 27.1418 57.7159 H 1 UNK89 0.1884 37 H37 39.2097 23.8224 62.7286 H 1 UNK89 0.0483 38 H38 40.5366 23.9823 61.5533 H 1 UNK89 0.0483 39 H39 40.8834 24.0250 63.2990 H 1 UNK89 0.0483 40 H40 31.5827 28.1682 58.2935 H 1 UNK89 0.0645 41 H41 31.4395 29.3656 56.9844 H 1 UNK89 0.0645 42 H42 30.8967 28.1175 53.6559 H 1 UNK89 0.0660 43 H43 34.7732 26.9606 55.0846 H 1 UNK89 0.0660 44 H44 31.9045 28.5134 51.4485 H 1 UNK89 0.0803 45 H45 35.6567 27.3934 52.8303 H 1 UNK89 0.0803 @BOND 1 1 2 2 2 1 3 1 3 4 1 1 4 3 29 1 5 5 4 am 6 4 6 2 7 7 5 1 8 8 5 am 9 6 9 1 10 10 6 1 11 11 7 1 12 7 30 1 13 11 8 1 14 8 13 2 15 9 14 1 16 9 31 1 17 9 32 1 18 10 33 1 19 10 34 1 20 15 11 1 21 11 35 1 22 14 16 1 23 17 15 am 24 15 36 1 25 16 18 1 26 16 19 2 27 20 17 1 28 17 21 2 29 18 37 1 30 18 38 1 31 18 39 1 32 20 40 1 33 20 41 1 34 23 22 1 35 23 24 ar 36 25 23 ar 37 26 24 ar 38 24 42 1 39 27 25 ar 40 25 43 1 41 28 26 ar 42 26 44 1 43 27 28 ar 44 45 27 1 45 7 12 1 46 12 10 1 47 22 20 1 @SUBSTRUCTURE 1 UNK89 45 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 # Name: 227189 # Creating user name: ijen # Creation time: Tue May 23 13:00:20 2000 # Modifying user name: ijen # Modification time: Tue May 23 13:00:46 2000 @MOLECULE 227189 52 55 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 O1 38.5020 30.2520 61.3660 O.3 1 UNK17 -0.3862 2 C2 37.6050 29.1500 61.2140 C.3 1 UNK17 0.1139 3 C3 38.3480 27.9370 60.6070 C.3 1 UNK17 0.1108 4 C4 37.0910 28.6850 62.6000 C.3 1 UNK17 0.1121 5 C5 38.7340 28.2310 59.1570 C.3 1 UNK17 0.0562 6 O6 39.5360 27.7370 61.4040 O.3 1 UNK17 -0.3609 7 O7 36.2590 27.5330 62.4570 O.3 1 UNK17 -0.3865 8 C8 38.3610 28.3310 63.4140 C.3 1 UNK17 0.1117 9 C9 39.7140 27.1910 58.6950 C.ar 1 UNK17 -0.0198 10 C10 37.4880 28.2610 58.3190 C.ar 1 UNK17 -0.0139 11 C11 39.0550 27.1820 62.6470 C.3 1 UNK17 0.1109 12 O12 39.2280 29.4650 63.4900 O.3 1 UNK17 -0.3865 13 C13 39.2910 26.0510 58.0080 C.ar 1 UNK17 0.0562 14 C14 41.0610 27.3600 58.9520 C.ar 1 UNK17 -0.0587 15 C15 37.0450 27.1250 57.6380 C.ar 1 UNK17 0.0619 16 C16 36.7610 29.4310 58.2180 C.ar 1 UNK17 -0.0624 17 C17 38.0510 26.0620 62.3650 C.3 1 UNK17 0.0729 18 C18 37.8500 25.8850 57.7160 C.2 1 UNK17 0.1328 19 C19 40.2170 25.0860 57.5980 C.ar 1 UNK17 0.0959 20 C20 41.9780 26.4080 58.5420 C.ar 1 UNK17 -0.0278 21 C21 35.8710 27.1660 56.8800 C.ar 1 UNK17 0.1018 22 C22 35.6030 29.4740 57.4620 C.ar 1 UNK17 -0.0722 23 O23 38.7140 24.9860 61.6970 O.3 1 UNK17 -0.3924 24 O24 37.3530 24.7880 57.5480 O.2 1 UNK17 -0.3974 25 O25 39.8000 23.9760 56.9390 O.3 1 UNK17 -0.3308 26 C26 41.5640 25.2740 57.8710 C.ar 1 UNK17 -0.0301 27 C27 43.4430 26.6110 58.8300 C.3 1 UNK17 0.0766 28 O28 35.4370 26.0560 56.2310 O.3 1 UNK17 -0.3292 29 C29 35.1530 28.3510 56.7970 C.ar 1 UNK17 -0.0335 30 O30 43.7340 28.0100 58.8590 O.3 1 UNK17 -0.3819 31 H31 37.9910 30.9790 61.7460 H 1 UNK17 0.2100 32 H32 36.7670 29.4340 60.5770 H 1 UNK17 0.0650 33 H33 37.7140 27.0510 60.6520 H 1 UNK17 0.0677 34 H34 36.5410 29.4900 63.0870 H 1 UNK17 0.0647 35 H35 39.2110 29.2100 59.1110 H 1 UNK17 0.0680 36 H36 35.9680 27.2860 63.3460 H 1 UNK17 0.2100 37 H37 38.0850 28.0030 64.4160 H 1 UNK17 0.0647 38 H38 39.8900 26.7950 63.2300 H 1 UNK17 0.0646 39 H39 40.0000 29.1920 64.0050 H 1 UNK17 0.2100 40 H40 41.4010 28.2410 59.4770 H 1 UNK17 0.0423 41 H41 37.0990 30.3190 58.7330 H 1 UNK17 0.0481 42 H42 37.6340 25.7030 63.3060 H 1 UNK17 0.0584 43 H43 37.2490 26.4430 61.7340 H 1 UNK17 0.0584 44 H44 35.0440 30.3960 57.3920 H 1 UNK17 0.0610 45 H45 38.0470 24.3030 61.5380 H 1 UNK17 0.2095 46 H46 38.8600 23.8490 56.7510 H 1 UNK17 0.2507 47 H47 42.2880 24.5350 57.5580 H 1 UNK17 0.0441 48 H48 43.6880 26.1690 59.7960 H 1 UNK17 0.0729 49 H49 44.0360 26.1320 58.0510 H 1 UNK17 0.0729 50 H50 34.6240 26.0890 55.7080 H 1 UNK17 0.2508 51 H51 34.2450 28.3940 56.2130 H 1 UNK17 0.0500 52 H52 44.6790 28.0950 59.0450 H 1 UNK17 0.2128 @BOND 1 2 1 1 2 1 31 1 3 3 2 1 4 2 4 1 5 2 32 1 6 5 3 1 7 3 6 1 8 3 33 1 9 4 7 1 10 4 8 1 11 4 34 1 12 9 5 1 13 5 10 1 14 5 35 1 15 6 11 1 16 7 36 1 17 11 8 1 18 8 12 1 19 8 37 1 20 9 13 ar 21 14 9 ar 22 10 15 ar 23 10 16 ar 24 11 17 1 25 11 38 1 26 12 39 1 27 13 18 1 28 19 13 ar 29 20 14 ar 30 14 40 1 31 18 15 1 32 15 21 ar 33 16 22 ar 34 16 41 1 35 17 23 1 36 17 42 1 37 17 43 1 38 18 24 2 39 19 25 1 40 26 19 ar 41 20 26 ar 42 27 20 1 43 21 28 1 44 21 29 ar 45 22 29 ar 46 22 44 1 47 23 45 1 48 25 46 1 49 26 47 1 50 30 27 1 51 27 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 52 30 1 @SUBSTRUCTURE 1 UNK17 52 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 30 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 # Name: 356465 # Creating user name: ijen # Creation time: Tue May 23 13:27:47 2000 # Modifying user name: ijen # Modification time: Tue May 23 13:28:27 2000 @MOLECULE 356465 55 58 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 O1 41.0974 28.1605 63.3084 O.3 1 UNK1 -0.4523 2 C2 41.4138 27.7939 61.9637 C.3 1 UNK1 0.1181 3 C3 41.1350 26.3099 61.7294 C.3 1 UNK1 0.0552 4 C4 40.5801 28.5923 60.9824 C.2 1 UNK1 0.1136 5 C5 42.8869 28.0206 61.6793 C.2 1 UNK1 0.0812 6 C6 41.9584 25.4400 62.6631 C.3 1 UNK1 0.1671 7 C7 39.6552 25.9888 61.8417 C.3 1 UNK1 0.0916 8 O8 41.1112 29.5394 60.1838 O.3 1 UNK1 -0.3334 9 C9 39.2549 28.2812 60.9672 C.2 1 UNK1 0.1226 10 O10 43.2750 28.8622 60.8954 O.2 1 UNK1 -0.4018 11 C11 43.8156 27.1501 62.4214 C.2 1 UNK1 0.0986 12 N12 42.0161 24.0806 62.1096 N.3 1 UNK1 -0.3200 13 C13 43.3537 25.9332 62.8651 C.2 1 UNK1 0.1802 14 O14 39.4382 25.2182 63.0259 O.3 1 UNK1 -0.3850 15 C15 38.7869 27.2367 61.9014 C.3 1 UNK1 0.1018 16 C16 38.3938 28.9596 60.0809 C.2 1 UNK1 0.2127 17 C17 45.1996 27.5714 62.6822 C.2 1 UNK1 0.1692 18 C18 43.0814 24.0809 61.0983 C.3 1 UNK1 0.0716 19 C19 42.4672 23.2006 63.1967 C.3 1 UNK1 0.0716 20 O20 44.2114 25.1377 63.5212 O.3 1 UNK1 -0.2914 21 C21 37.3463 26.8855 61.7118 C.2 1 UNK1 -0.0057 22 O22 38.8321 29.8398 59.3586 O.2 1 UNK1 -0.3437 23 C23 36.9637 28.6200 60.0096 C.ar 1 UNK1 0.0837 24 N24 45.8295 28.3849 61.8159 N.am 1 UNK1 -0.3091 25 O25 45.7245 27.1496 63.6995 O.2 1 UNK1 -0.4149 26 C26 36.7860 25.8868 62.3980 C.2 1 UNK1 -0.0923 27 C27 36.4664 27.6000 60.7772 C.ar 1 UNK1 -0.0009 28 C28 36.1091 29.3019 59.1386 C.ar 1 UNK1 0.1098 29 C29 35.1161 27.2703 60.6846 C.ar 1 UNK1 -0.0578 30 O30 36.5905 30.2956 58.3500 O.3 1 UNK1 -0.3274 31 C31 34.7664 28.9582 59.0837 C.ar 1 UNK1 -0.0262 32 C32 34.2950 27.9509 59.8062 C.ar 1 UNK1 -0.0646 33 H33 41.2491 29.1123 63.3814 H 1 UNK1 0.1831 34 H34 41.4345 26.0740 60.7082 H 1 UNK1 0.0273 35 H35 41.4605 25.4000 63.6321 H 1 UNK1 0.1271 36 H36 39.3570 25.3953 60.9772 H 1 UNK1 0.0668 37 H37 41.0258 30.4733 60.4188 H 1 UNK1 0.2507 38 H38 39.7268 25.7630 63.7707 H 1 UNK1 0.2105 39 H39 38.8320 27.6673 62.9126 H 1 UNK1 0.0889 40 H40 43.0604 23.1410 60.5474 H 1 UNK1 0.0881 41 H41 42.9260 24.9102 60.4068 H 1 UNK1 0.0881 42 H42 44.0486 24.1937 61.5883 H 1 UNK1 0.0881 43 H43 41.8600 23.3807 64.0843 H 1 UNK1 0.0881 44 H44 42.3614 22.1602 62.8888 H 1 UNK1 0.0881 45 H45 43.5121 23.4092 63.4223 H 1 UNK1 0.0881 46 H46 45.0802 25.4737 63.7809 H 1 UNK1 0.2718 47 H47 45.3422 28.6942 60.9993 H 1 UNK1 0.1786 48 H48 46.7711 28.6800 61.9781 H 1 UNK1 0.1786 49 H49 35.8580 26.0540 62.9428 H 1 UNK1 0.0446 50 H50 37.2575 24.9053 62.4139 H 1 UNK1 0.0446 51 H51 34.7112 26.4811 61.3000 H 1 UNK1 0.0552 52 H52 36.0150 30.7176 57.6969 H 1 UNK1 0.2510 53 H53 34.1033 29.4845 58.4140 H 1 UNK1 0.0561 54 H54 33.2489 27.6909 59.7406 H 1 UNK1 0.0628 55 H55 41.1300 23.7778 61.7363 H 1 UNK1 0.3515 @BOND 1 2 1 1 2 1 33 1 3 3 2 1 4 2 4 1 5 2 5 1 6 6 3 1 7 3 7 1 8 3 34 1 9 4 8 1 10 4 9 2 11 5 10 2 12 11 5 1 13 12 6 1 14 6 13 1 15 6 35 1 16 7 14 1 17 7 15 1 18 7 36 1 19 8 37 1 20 15 9 1 21 9 16 1 22 13 11 2 23 11 17 1 24 12 18 1 25 12 19 1 26 55 12 1 27 13 20 1 28 14 38 1 29 15 21 1 30 15 39 1 31 16 22 2 32 16 23 1 33 17 24 am 34 17 25 2 35 18 40 1 36 18 41 1 37 18 42 1 38 19 43 1 39 19 44 1 40 19 45 1 41 20 46 1 42 21 26 2 43 21 27 1 44 23 27 ar 45 23 28 ar 46 24 47 1 47 24 48 1 48 26 49 1 49 26 50 1 50 27 29 ar 51 28 30 1 52 28 31 ar 53 29 32 ar 54 29 51 1 55 30 52 1 56 31 32 ar 57 31 53 1 58 32 54 1 @SUBSTRUCTURE 1 UNK1 55 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 32 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 # Name: 382139 # Creating user name: ijen # Creation time: Tue May 23 13:15:45 2000 # Modifying user name: ijen # Modification time: Tue May 23 13:17:21 2000 @MOLECULE 382139 45 47 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 O1 38.2827 30.8653 61.8848 O.2 1 UNK51 -0.3827 2 C2 37.1477 30.5795 61.5405 C.2 1 UNK51 0.1463 3 C3 36.8914 30.1048 60.1703 C.ar 1 UNK51 0.0716 4 C4 36.0329 30.7031 62.4983 C.ar 1 UNK51 0.0744 5 C5 35.5862 29.7486 59.7792 C.ar 1 UNK51 0.0376 6 C6 37.9420 30.0052 59.2503 C.ar 1 UNK51 0.1401 7 C7 34.7277 30.3469 62.1121 C.ar 1 UNK51 0.0380 8 C8 36.2654 31.1738 63.7934 C.ar 1 UNK51 0.1409 9 C9 34.4724 29.8512 60.7439 C.2 1 UNK51 0.1605 10 C10 35.3516 29.3009 58.4851 C.ar 1 UNK51 -0.0139 11 O11 39.2023 30.3452 59.6193 O.3 1 UNK51 -0.2101 12 C12 37.6914 29.5564 57.9612 C.ar 1 UNK51 0.0157 13 C13 33.6821 30.4656 63.0222 C.ar 1 UNK51 -0.0467 14 O14 37.5514 31.5294 64.1831 O.3 1 UNK51 -0.2093 15 C15 35.2059 31.2854 64.6883 C.ar 1 UNK51 -0.0165 16 O16 33.3457 29.5214 60.4121 O.2 1 UNK51 -0.3614 17 C17 36.4052 29.2063 57.5791 C.ar 1 UNK51 0.1265 18 C18 40.0404 29.4089 60.0941 C.2 1 UNK51 0.2557 19 C19 33.9277 30.9343 64.3033 C.ar 1 UNK51 -0.0432 20 C20 37.9825 32.7894 64.0085 C.2 1 UNK51 0.2558 21 O21 36.1715 28.7685 56.3160 O.3 1 UNK51 -0.2121 22 C22 39.5803 27.9794 60.2148 C.3 1 UNK51 0.0418 23 O23 41.1618 29.7129 60.4235 O.2 1 UNK51 -0.3632 24 C24 32.7812 31.0651 65.3003 C.3 1 UNK51 -0.0302 25 C25 37.0711 33.8183 63.3883 C.3 1 UNK51 0.0418 26 O26 39.1000 33.0986 64.3479 O.2 1 UNK51 -0.3632 27 C27 36.2528 27.4577 56.0338 C.2 1 UNK51 0.2550 28 C28 35.0302 26.5845 56.1538 C.3 1 UNK51 0.0416 29 O29 37.3046 26.9799 55.6827 O.2 1 UNK51 -0.3634 30 H30 34.3530 29.0270 58.1812 H 1 UNK51 0.0542 31 H31 38.5012 29.4795 57.2512 H 1 UNK51 0.0534 32 H32 32.6750 30.1916 62.7293 H 1 UNK51 0.0542 33 H33 35.3818 31.6504 65.6938 H 1 UNK51 0.0539 34 H34 38.7218 27.9293 60.8855 H 1 UNK51 0.0486 35 H35 39.2954 27.6045 59.2316 H 1 UNK51 0.0486 36 H36 40.3904 27.3700 60.6157 H 1 UNK51 0.0486 37 H37 33.1675 31.4495 66.2558 H 1 UNK51 0.0399 38 H38 32.0276 31.7607 64.9024 H 1 UNK51 0.0399 39 H39 32.3218 30.0785 65.4606 H 1 UNK51 0.0399 40 H40 36.7874 33.4952 62.3870 H 1 UNK51 0.0486 41 H41 36.1774 33.9282 64.0022 H 1 UNK51 0.0486 42 H42 37.5911 34.7743 63.3289 H 1 UNK51 0.0486 43 H43 34.2544 26.9510 55.4830 H 1 UNK51 0.0486 44 H44 35.2882 25.5598 55.8864 H 1 UNK51 0.0486 45 H45 34.6652 26.6107 57.1804 H 1 UNK51 0.0486 @BOND 1 9 16 2 2 3 2 1 3 2 4 1 4 5 3 ar 5 6 3 ar 6 7 4 ar 7 4 8 ar 8 5 9 1 9 10 5 ar 10 6 11 1 11 12 6 ar 12 9 7 1 13 7 13 ar 14 8 14 1 15 8 15 ar 16 2 1 2 17 17 10 ar 18 10 30 1 19 11 18 1 20 17 12 ar 21 12 31 1 22 13 19 ar 23 13 32 1 24 14 20 1 25 19 15 ar 26 15 33 1 27 21 17 1 28 18 22 1 29 18 23 2 30 19 24 1 31 20 25 1 32 20 26 2 33 27 21 1 34 22 34 1 35 22 35 1 36 22 36 1 37 24 37 1 38 24 38 1 39 24 39 1 40 25 40 1 41 25 41 1 42 25 42 1 43 28 27 1 44 27 29 2 45 28 43 1 46 28 44 1 47 45 28 1 @SUBSTRUCTURE 1 UNK51 45 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 29 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 # Name: 642649 # Creating user name: ijen # Creation time: Tue May 23 13:19:14 2000 # Modifying user name: ijen # Modification time: Tue May 23 13:19:58 2000 @MOLECULE 642649 38 38 1 0 1 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 C1 43.0186 24.6970 60.6391 C.3 1 UNK16 -0.0107 2 C2 42.4146 25.7621 61.5179 C.2 1 UNK16 0.0445 3 C3 40.9271 25.7864 61.7585 C.3 1 UNK16 0.1253 4 C4 40.4796 27.2016 61.9818 C.2 1 UNK16 0.3451 5 O5 40.4683 27.6671 63.1094 O.2 1 UNK16 -0.3046 6 N6 40.1050 27.9020 60.8964 N.am 1 UNK16 -0.0990 7 C7 40.6890 27.6225 59.6371 C.ar 1 UNK16 0.3126 8 C8 40.1840 26.5963 58.8488 C.ar 1 UNK16 0.1162 9 C9 40.7542 26.3245 57.6215 C.ar 1 UNK16 0.0994 10 C10 41.8311 27.0747 57.1748 C.ar 1 UNK16 0.2422 11 C11 42.3369 28.0994 57.9612 C.ar 1 UNK16 0.1293 12 C12 41.7645 28.3770 59.1867 C.ar 1 UNK16 0.2547 13 N13 42.2999 29.4751 60.0228 N.2 1 UNK16 -0.1628 14 O14 43.2263 30.1525 59.6168 O.2 1 UNK16 -0.4707 15 O15 41.8130 29.7006 61.1161 O.2 1 UNK16 -0.4707 16 O16 42.3936 26.8058 55.9658 O.3 1 UNK16 -0.2221 17 C17 43.4036 25.7688 55.8492 C.3 1 UNK16 0.0988 18 N18 43.1656 26.6462 62.0609 N.2 1 UNK16 -0.2221 19 N19 44.4980 26.6242 61.8449 N.pl3 1 UNK16 -0.1947 20 C20 45.3093 27.1088 62.7376 C.2 1 UNK16 0.1835 21 N21 45.8285 26.4025 63.6565 N.2 1 UNK16 -0.3912 22 N22 45.5650 28.4091 62.6240 N.3 1 UNK16 -0.2292 23 H23 42.2450 23.9889 60.3420 H 1 UNK16 0.0444 24 H24 43.4472 25.1595 59.7505 H 1 UNK16 0.0444 25 H25 43.7996 24.1730 61.1887 H 1 UNK16 0.0444 26 H26 40.4118 25.3750 60.8899 H 1 UNK16 0.0750 27 H27 40.6917 25.1880 62.6384 H 1 UNK16 0.0750 28 H28 39.4138 28.6200 60.9787 H 1 UNK16 0.3906 29 H29 39.3458 26.0116 59.1967 H 1 UNK16 0.1246 30 H30 40.3607 25.5259 57.0091 H 1 UNK16 0.1060 31 H31 43.1759 28.6839 57.6122 H 1 UNK16 0.1121 32 H32 44.2527 26.0162 56.4857 H 1 UNK16 0.0669 33 H33 42.9811 24.8138 56.1625 H 1 UNK16 0.0669 34 H34 43.7332 25.6983 54.8129 H 1 UNK16 0.0669 35 H35 44.8718 26.2227 60.9732 H 1 UNK16 0.2315 36 H36 45.6159 25.4190 63.7173 H 1 UNK16 0.0456 37 H37 46.4254 28.5531 61.9874 H 1 UNK16 0.1659 38 H38 45.1989 29.3687 62.9579 H 1 UNK16 0.1659 @BOND 1 2 1 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 18 2 2 7 3 4 1 8 3 26 1 9 3 27 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 28 1 14 7 8 ar 15 7 12 ar 16 8 9 ar 17 8 29 1 18 9 10 ar 19 9 30 1 20 11 10 ar 21 10 16 1 22 12 11 ar 23 11 31 1 24 12 13 1 25 13 14 2 26 13 15 1 27 16 17 1 28 17 32 1 29 17 33 1 30 17 34 1 31 19 18 1 32 20 19 1 33 19 35 1 34 20 21 2 35 22 20 1 36 21 36 1 37 22 37 1 38 38 22 1 @SUBSTRUCTURE 1 UNK16 38 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22