# Name: # Creating user name: shafinaz # Creation time: Wed Sep 24 16:20:34 2003 # Modifying user name: shafinaz # Modification time: Wed Sep 24 16:20:34 2003 @MOLECULE **** 42 44 1 1 3 PROTEIN DICT_CHARGES INVALID_CHARGES @DICT PROTEIN Amber95Protein @ATOM 1 C 25.5593 3.0383 51.3643 C.ar 1 INH -0.1308 2 C 24.7971 3.6760 50.3684 C.ar 1 INH 0.1992 3 C 23.3924 3.7980 50.5501 C.ar 1 INH 0.1498 4 C 22.7918 3.2672 51.7148 C.ar 1 INH -0.1021 5 C 23.5907 2.6645 52.7025 C.ar 1 INH -0.1308 6 C 24.9907 2.6168 52.5789 C.ar 1 INH -0.0131 7 O7 25.4855 4.0986 49.2599 O.3 1 INH -0.3306 8 O8 22.5804 4.3631 49.6245 O.3 1 INH -0.5958 9 C9 25.7848 1.7740 53.4799 C.2 1 INH -0.1984 10 C10 25.5896 0.4284 53.5443 C.2 1 INH -0.0876 11 C11 26.6209 -0.4440 54.1574 C.2 1 INH 0.9116 12 N12 27.1615 -1.3917 53.3926 N.3 1 INH -1.0269 13 O13 26.8857 -0.3571 55.3538 O.2 1 INH -0.6275 14 C14 21.2815 3.2672 51.8918 C.3 1 INH -0.0668 15 S15 20.5287 2.0799 50.7489 S.3 1 INH -0.1152 16 C16 18.7922 2.2695 51.0309 C.2 1 INH 0.1317 17 N17 17.9972 1.1900 51.3659 N.2 1 INH -0.2862 18 C18 16.7040 1.6206 51.4837 C.ar 1 INH 0.2868 19 C19 16.5307 2.9763 51.2459 C.ar 1 INH 0.0104 20 S20 17.9957 3.8518 50.8275 S.3 1 INH -0.0303 21 C21 15.6400 0.7947 51.8772 C.ar 1 INH -0.2357 22 C22 14.3669 1.3827 52.0230 C.ar 1 INH -0.1517 23 C23 14.1817 2.7612 51.7748 C.ar 1 INH -0.1517 24 C24 15.2665 3.5707 51.3791 C.ar 1 INH -0.2357 25 C25 24.9479 4.7087 48.1002 C.3 1 INH -0.0713 26 H27 24.2363 4.0347 47.6225 H 1 INH 0.0829 27 H28 25.7509 4.9240 47.3994 H 1 INH 0.0829 28 H29 24.4555 5.6443 48.3655 H 1 INH 0.0829 29 H30 21.6581 4.2857 49.8780 H 1 INH 0.4686 30 C31 24.3281 -0.2393 53.2806 C.1 1 INH 0.3516 31 N32 22.9951 -0.8603 52.9873 N.1 1 INH -0.4832 32 H33 26.8929 -1.4775 52.4231 H 1 INH 0.4035 33 H34 27.8227 -2.0376 53.7988 H 1 INH 0.4035 34 H1 26.6192 2.9127 51.2059 H 1 INH 0.1768 35 H2 23.1184 2.2152 53.5630 H 1 INH 0.1768 36 H3 26.7981 2.0900 53.6917 H 1 INH 0.2085 37 H4 20.9037 4.2714 51.6988 H 1 INH 0.1239 38 H5 21.0407 2.9862 52.9170 H 1 INH 0.1239 39 H6 15.7962 -0.2533 52.0867 H 1 INH 0.1974 40 H7 13.5280 0.7806 52.3407 H 1 INH 0.1508 41 H8 13.2022 3.2014 51.9009 H 1 INH 0.1508 42 H9 15.1306 4.6258 51.1948 H 1 INH 0.1974 @BOND 1 1 2 ar 2 1 6 ar 3 1 34 1 4 6 9 1 5 6 5 ar 6 5 35 1 7 5 4 ar 8 4 14 1 9 4 3 ar 10 3 8 1 11 3 2 ar 12 2 7 1 13 7 25 1 14 25 26 1 15 25 27 1 16 25 28 1 17 8 29 1 18 14 15 1 19 14 37 1 20 14 38 1 21 15 16 1 22 16 17 2 23 16 20 1 24 20 19 1 25 19 24 ar 26 19 18 ar 27 18 21 ar 28 18 17 1 29 21 39 1 30 21 22 ar 31 22 40 1 32 22 23 ar 33 23 41 1 34 23 24 ar 35 24 42 1 36 9 10 2 37 9 36 1 38 10 11 1 39 10 30 1 40 30 31 3 41 11 12 1 42 11 13 2 43 12 32 1 44 12 33 1 @SUBSTRUCTURE 1 INH 1 PERM 0 **** **** 0 ROOT @SET LAB$A_SUBNAME STATIC SUBSTS LABELGROUP SYSTEM 0 ALL_AT_SUBS STATIC SUBSTS **** 267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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