# Name: # Creating user name: austin # Creation time: Mon Apr 21 17:59:23 2003 # Modifying user name: austin # Modification time: Mon Apr 21 18:06:53 2003 @MOLECULE **** 62 63 4 0 1 PROTEIN GASTEIGER @DICT PROTEIN PROTEIN @ATOM 1 S 17.8190 -17.6730 24.6280 S.o2 1 PMS1 0.0627 2 O1S 16.5900 -18.2410 24.9980 O.2 1 PMS1 -0.1508 3 O2S 18.8640 -18.3330 23.9230 O.2 1 PMS1 -0.1508 4 C 18.5050 -17.0080 26.1270 C.2 1 PMS1 0.0791 BACKBONE|DICT|DIRECT 5 C1 19.7260 -16.1890 25.9210 C.ar 1 PMS1 -0.0057 6 C2 19.5880 -14.8030 26.0630 C.ar 1 PMS1 -0.0533 7 C3 20.7160 -14.0070 25.8690 C.ar 1 PMS1 -0.0612 8 C4 21.9460 -14.5170 25.5360 C.ar 1 PMS1 -0.0617 9 C5 22.0680 -15.8840 25.3950 C.ar 1 PMS1 -0.0612 10 C6 20.9500 -16.7130 25.5920 C.ar 1 PMS1 -0.0533 11 N 17.4360 -16.4350 23.5770 N.am 2 RON2 -0.2360 BACKBONE|DICT|DIRECT 12 CA 18.4420 -15.7570 22.8520 C.3 2 RON2 0.1139 BACKBONE|DICT|DIRECT 13 CB 19.0330 -16.4690 21.6970 C.3 2 RON2 -0.0233 14 CG 19.9950 -15.6810 20.8840 C.3 2 RON2 -0.0350 15 C 17.9020 -14.3370 22.4450 C.2 2 RON2 0.2376 BACKBONE|DICT|DIRECT 16 CD 19.7720 -14.1610 20.8010 C.3 2 RON2 0.0153 17 O 16.8830 -13.9820 22.9910 O.2 2 RON2 -0.2735 BACKBONE|DICT|DIRECT 18 N 18.5700 -13.7210 21.5090 N.am 3 GLY3 -0.2911 BACKBONE|DICT|DIRECT 19 CA 18.0610 -12.3810 21.1590 C.3 3 GLY3 0.0910 BACKBONE|DICT|DIRECT 20 C 16.7650 -12.5590 20.3690 C.2 3 GLY3 0.2309 BACKBONE|DICT|DIRECT 21 O 16.5080 -13.6410 19.8490 O.2 3 GLY3 -0.2741 BACKBONE|DICT|DIRECT 22 N 15.9480 -11.5220 20.4040 N.am 4 ARG4 -0.3047 BACKBONE|DICT|DIRECT 23 CA 14.6430 -11.5230 19.6890 C.3 4 ARG4 0.0785 BACKBONE|DICT|DIRECT 24 C 14.7650 -10.7360 18.4010 C.2 4 ARG4 0.1404 BACKBONE|DICT|DIRECT 25 O 13.7430 -10.2930 17.8740 O.2 4 ARG4 -0.2991 BACKBONE|DICT|DIRECT 26 CB 13.5370 -10.9750 20.5490 C.3 4 ARG4 -0.0265 DICT 27 CG 13.1190 -11.9050 21.6620 C.3 4 ARG4 -0.0352 DICT 28 CD 12.1690 -11.2620 22.5840 C.3 4 ARG4 0.0152 DICT 29 NE 11.6040 -12.2630 23.4450 N.pl3 4 ARG4 -0.2818 DICT 30 C 10.8140 -12.0520 24.4600 C.2 4 ARG4 0.3135 DICT 31 N1 10.5110 -10.7690 24.7930 N.3 4 ARG4 -0.2341 DICT 32 N2 10.1950 -13.0590 25.1040 N.2 4 ARG4 -0.2314 DICT 33 HA1 17.8527 -11.8039 22.0719 H 3 GLY3 0.0560 BACKBONE|DICT|DIRECT 34 HA2 18.8046 -11.8375 20.5577 H 3 GLY3 0.0560 DICT 35 H 16.2143 -10.7120 20.9265 H 4 ARG4 0.1494 BACKBONE|DICT|ESSENTIAL|DIRECT 36 HA 14.3916 -12.5601 19.4222 H 4 ARG4 0.0574 BACKBONE|DICT|DIRECT 37 HB2 13.8767 -10.0339 21.0061 H 4 ARG4 0.0288 DICT 38 HB1 12.6648 -10.7656 19.9123 H 4 ARG4 0.0288 DICT 39 HG2 12.6338 -12.7925 21.2298 H 4 ARG4 0.0281 DICT 40 HG1 14.0109 -12.2250 22.2207 H 4 ARG4 0.0281 DICT 41 HD2 12.6907 -10.5137 23.1987 H 4 ARG4 0.0463 DICT 42 HD1 11.3735 -10.7602 22.0136 H 4 ARG4 0.0463 DICT 43 HE 11.8467 -13.2429 23.2405 H 4 ARG4 0.1525 DICT|ESSENTIAL 44 H1 18.0686 -17.1855 27.1088 H 1 PMS1 0.0844 45 H2 18.6311 -14.3613 26.3166 H 1 PMS1 0.0624 46 H3 20.6169 -12.9340 25.9868 H 1 PMS1 0.0618 47 H4 22.7982 -13.8636 25.3879 H 1 PMS1 0.0618 48 H5 23.0257 -16.3186 25.1324 H 1 PMS1 0.0618 49 H6 21.0572 -17.7861 25.4819 H 1 PMS1 0.0624 50 H7 16.4795 -16.1685 23.4582 H 2 RON2 0.1681 51 H8 19.2804 -15.6060 23.5479 H 2 RON2 0.0607 52 H9 19.5684 -17.3532 22.0730 H 2 RON2 0.0289 53 H10 18.2169 -16.7808 21.0287 H 2 RON2 0.0289 54 H11 20.9986 -15.8338 21.3075 H 2 RON2 0.0281 55 H12 19.9601 -16.0655 19.8540 H 2 RON2 0.0281 56 H13 20.6365 -13.6481 21.2477 H 2 RON2 0.0465 57 H14 19.6692 -13.8721 19.7446 H 2 RON2 0.0465 58 H15 15.7402 -10.5643 17.9478 H 4 ARG4 0.1046 59 H16 9.8518 -10.7741 25.6485 H 4 ARG4 0.1308 60 H17 11.4127 -10.2317 25.0471 H 4 ARG4 0.1308 61 H18 10.4442 -13.9584 24.8317 H 4 ARG4 0.4458 62 H19 9.5522 -12.7999 25.7858 H 4 ARG4 0.4458 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 12 11 1 BACKBONE|DICT 12 12 15 1 BACKBONE|DICT 13 15 17 2 BACKBONE|DICT 14 12 13 1 15 13 14 1 16 14 16 1 17 19 18 1 BACKBONE|DICT 18 19 20 1 BACKBONE|DICT 19 20 21 2 BACKBONE|DICT 20 15 18 am BACKBONE|DICT|INTERRES 21 23 22 1 BACKBONE|DICT 22 23 26 1 DICT 23 23 24 1 BACKBONE|DICT 24 24 25 2 BACKBONE|DICT 25 26 27 1 DICT 26 27 28 1 DICT 27 28 29 1 DICT 28 29 30 1 DICT 29 30 32 2 DICT 30 30 31 1 DICT 31 20 22 am BACKBONE|DICT|INTERRES 32 1 11 1 33 16 18 1 34 19 33 1 BACKBONE|DICT 35 19 34 1 DICT 36 22 35 1 BACKBONE|DICT 37 23 36 1 BACKBONE|DICT 38 26 37 1 DICT 39 26 38 1 DICT 40 27 39 1 DICT 41 27 40 1 DICT 42 28 41 1 DICT 43 28 42 1 DICT 44 29 43 1 DICT 45 4 44 1 46 6 45 1 47 7 46 1 48 8 47 1 49 9 48 1 50 10 49 1 51 11 50 1 52 12 51 1 53 13 52 1 54 13 53 1 55 14 54 1 56 14 55 1 57 16 56 1 58 16 57 1 59 24 58 1 60 31 59 1 61 31 60 1 62 32 61 1 63 32 62 1 @SUBSTRUCTURE 1 PMS1 4 RESIDUE 1 D **** 1 ROOT 2 RON2 12 RESIDUE 1 D **** 3 3 GLY3 19 RESIDUE 1 D GLY 3 4 ARG4 23 RESIDUE 1 D ARG 1 @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 12 1 2 3 5 6 7 8 9 10 13 14 16