# Name: # Creating user name: susan # Creation time: Wed Sep 4 15:56:08 2002 # Modifying user name: susan # Modification time: Wed Sep 4 16:02:54 2002 @MOLECULE **** 37 38 1 0 3 PROTEIN GASTEIGER @DICT PROTEIN PROTEIN @ATOM 1 C1 71.1840 40.3068 88.3445 C.3 1 TOL320 0.4204 2 F1 71.9290 39.3108 88.8865 F 1 TOL320 -0.1658 3 F2 71.7200 41.4798 88.7745 F 1 TOL320 -0.1658 4 F3 71.3400 40.2628 86.9945 F 1 TOL320 -0.1658 5 C2 69.6940 40.1748 88.7275 C.ar 1 TOL320 0.0923 6 C3 68.9580 41.1858 89.3985 C.ar 1 TOL320 0.0881 7 O1 69.5530 42.3178 89.7285 O.3 1 TOL320 -0.3473 8 C4 68.6860 43.2268 90.3865 C.3 1 TOL320 0.0430 9 C5 67.5980 40.9628 89.7065 C.ar 1 TOL320 -0.0305 10 C6 66.9720 39.7608 89.3575 C.ar 1 TOL320 -0.0509 11 C7 67.7000 38.7538 88.6935 C.ar 1 TOL320 -0.0077 12 C8 67.0560 37.5428 88.3475 C.ar 1 TOL320 0.0116 13 C9 67.7820 36.5398 87.6845 C.ar 1 TOL320 -0.0517 14 C10 69.1290 36.7328 87.3695 C.ar 1 TOL320 -0.0605 15 C11 69.7620 37.9338 87.7135 C.ar 1 TOL320 -0.0534 16 C12 69.0570 38.9548 88.3775 C.ar 1 TOL320 -0.0031 17 C13 65.6056 37.2499 88.6484 C.2 1 TOL320 0.0905 18 S1 64.4286 37.4739 87.4234 S.2 1 TOL320 -0.0656 19 N1 65.2616 36.8082 89.8549 N.3 1 TOL320 -0.2623 20 C14 66.3026 36.5221 90.8525 C.3 1 TOL320 -0.0068 21 C15 63.8565 36.5766 90.2195 C.3 1 TOL320 0.0436 22 C16 63.1005 37.8996 90.4305 C.2 1 TOL320 0.0561 23 O2 61.8466 37.9467 90.5457 O.co2 1 TOL320 -0.5485 24 O3 63.8220 38.9310 90.4870 O.co2 1 TOL320 -0.5485 25 H1 69.2451 44.1422 90.6306 H 1 TOL320 0.0529 26 H2 67.8443 43.4863 89.7276 H 1 TOL320 0.0529 27 H3 68.3090 42.7785 91.3176 H 1 TOL320 0.0529 28 H4 67.0321 41.7320 90.2195 H 1 TOL320 0.0644 29 H5 65.9267 39.6045 89.5982 H 1 TOL320 0.0625 30 H6 67.2939 35.6101 87.4156 H 1 TOL320 0.0624 31 H7 69.6839 35.9538 86.8593 H 1 TOL320 0.0618 32 H8 70.8072 38.0786 87.4654 H 1 TOL320 0.0624 33 H9 65.8242 36.1703 91.7785 H 1 TOL320 0.0395 34 H10 66.9763 35.7378 90.4772 H 1 TOL320 0.0395 35 H11 66.8750 37.4358 91.0700 H 1 TOL320 0.0395 36 H12 63.3589 36.0184 89.4128 H 1 TOL320 0.0491 37 H13 63.8141 36.0005 91.1556 H 1 TOL320 0.0491 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 5 1 1 5 5 6 ar 6 16 5 ar 7 6 7 1 8 9 6 ar 9 7 8 1 10 10 9 ar 11 11 10 ar 12 12 11 ar 13 11 16 ar 14 12 13 ar 15 17 12 1 16 13 14 ar 17 14 15 ar 18 16 15 ar 19 17 18 2 20 19 17 1 21 19 20 1 22 21 19 1 23 22 21 1 24 22 23 ar 25 24 22 ar 26 8 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 20 33 1 35 20 34 1 36 20 35 1 37 21 36 1 38 21 37 1 @SUBSTRUCTURE 1 TOL320 24 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 21 1 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 \ 23 24 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 37 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 LAB$A_USER STATIC ATOMS LABELGROUP SYSTEM 37 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