# Name: # Creating user name: nhuang # Creation time: Thu May 11 12:07:05 2006 # Modifying user name: nhuang # Modification time: Thu May 11 12:10:46 2006 @MOLECULE STI 48 51 1 1 3 PROTEIN GASTEIGER @DICT PROTEIN PROTEIN @ATOM 1 C1 14.8490 2.8316 15.5182 C.ar 1 STI1 -0.0430 2 C6 13.7123 3.5860 15.2146 C.ar 1 STI1 -0.0497 3 C5 13.6809 4.9582 15.5016 C.ar 1 STI1 0.0186 4 C4 14.8459 5.5341 16.0277 C.ar 1 STI1 0.0367 5 N3 15.9447 4.7940 16.2830 N.ar 1 STI1 -0.2626 6 C2 15.9678 3.4649 16.0628 C.ar 1 STI1 0.0276 7 C7 12.5570 5.7710 15.2830 C.ar 1 STI1 0.0772 8 C12 11.2440 5.2930 15.1900 C.ar 1 STI1 -0.0174 9 C11 10.2270 6.2460 15.0970 C.ar 1 STI1 0.0329 10 N10 10.5040 7.5380 14.8820 N.ar 1 STI1 -0.2255 11 C9 11.7720 7.9400 14.9110 C.ar 1 STI1 0.2064 12 N8 12.7650 7.0930 15.1480 N.ar 1 STI1 -0.2171 13 N13 12.1090 9.2560 14.6730 N.3 1 STI1 -0.2263 14 C14 11.2530 10.3130 14.4150 C.ar 1 STI1 0.0269 15 C19 11.3100 10.9750 13.1670 C.ar 1 STI1 -0.0322 16 C18 10.6350 12.1940 13.0040 C.ar 1 STI1 -0.0556 17 C17 9.8700 12.7290 14.0490 C.ar 1 STI1 -0.0401 18 C16 9.7930 12.0720 15.2900 C.ar 1 STI1 0.0352 19 C15 10.4850 10.8550 15.4680 C.ar 1 STI1 -0.0220 20 N21 9.0030 12.6600 16.2680 N.am 1 STI1 -0.2815 21 C22 9.2700 12.8190 17.5720 C.2 1 STI1 0.2483 22 C23 8.3650 13.7220 18.3730 C.ar 1 STI1 0.0370 23 C25 8.6620 13.9740 19.7330 C.ar 1 STI1 -0.0496 24 C26 7.8370 14.8120 20.5080 C.ar 1 STI1 -0.0610 25 C27 6.7010 15.4100 19.9330 C.ar 1 STI1 -0.0617 26 C28 6.3980 15.1780 18.5790 C.ar 1 STI1 -0.0610 27 C29 7.2250 14.3410 17.8010 C.ar 1 STI1 -0.0496 28 O29 10.2170 12.2640 18.1360 O.2 1 STI1 -0.2699 29 C20 12.0855 10.3743 11.9860 C.3 1 STI1 -0.0382 30 H1 14.8657 1.7624 15.3298 H 1 STI1 0.0633 31 H2 12.8769 3.0810 14.7452 H 1 STI1 0.0625 32 H3 14.8914 6.5952 16.2496 H 1 STI1 0.0836 33 H4 16.8583 2.8964 16.3094 H 1 STI1 0.0829 34 H5 10.9890 4.2413 15.2207 H 1 STI1 0.0654 35 H6 9.1892 5.9405 15.1816 H 1 STI1 0.0831 36 H7 10.6995 12.7317 12.0632 H 1 STI1 0.0621 37 H8 9.3436 13.6651 13.8897 H 1 STI1 0.0636 38 H9 10.4319 10.3322 16.4160 H 1 STI1 0.0652 39 H10 8.1717 12.9805 15.8513 H 1 STI1 0.1551 40 H11 9.5338 13.5210 20.1945 H 1 STI1 0.0625 41 H12 8.0772 14.9965 21.5508 H 1 STI1 0.0618 42 H13 6.0607 16.0499 20.5327 H 1 STI1 0.0618 43 H14 5.5223 15.6490 18.1401 H 1 STI1 0.0618 44 H15 6.8775 14.2604 16.7850 H 1 STI1 0.0625 45 H16 13.1429 10.6691 12.0567 H 1 STI1 0.0278 46 H17 12.0106 9.2762 11.9967 H 1 STI1 0.0278 47 H18 11.6830 10.7302 11.0256 H 1 STI1 0.0278 48 H19 13.1009 9.3760 14.2616 H 1 STI1 0.1365 @BOND 1 48 13 1 2 13 14 1 3 13 11 1 4 11 12 ar 5 11 10 ar 6 10 9 ar 7 9 35 1 8 9 8 ar 9 8 34 1 10 8 7 ar 11 7 12 ar 12 7 3 ar 13 3 4 ar 14 3 2 ar 15 2 31 1 16 2 1 ar 17 1 30 1 18 1 6 ar 19 6 33 1 20 6 5 ar 21 5 4 ar 22 4 32 1 23 14 19 ar 24 14 15 ar 25 15 29 1 26 15 16 ar 27 16 36 1 28 16 17 ar 29 17 37 1 30 17 18 ar 31 18 20 1 32 18 19 ar 33 19 38 1 34 20 39 1 35 20 21 am 36 21 28 2 37 21 22 1 38 22 27 ar 39 22 23 ar 40 23 40 1 41 23 24 ar 42 24 41 1 43 24 25 ar 44 25 42 1 45 25 26 ar 46 26 43 1 47 26 27 ar 48 27 44 1 49 29 47 1 50 29 46 1 51 29 45 1 @SUBSTRUCTURE 1 STI1 48 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 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 48 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 34 35 36 37 \ 38 39 40 41 42 43 44 45 46 47 48 P1 STATIC ATOMS AGGREGATE SYSTEM|ACTIVE_AGG "" 22 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 \ 26 27 28 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 1 0 0 0 0 0 0 0 0