# Name: # Creating user name: austin # Creation time: Wed Mar 12 15:45:52 2003 # Modifying user name: austin # Modification time: Wed Mar 12 15:46:39 2003 @MOLECULE **** 52 54 1 0 4 PROTEIN GASTEIGER @DICT PROTEIN PROTEIN @ATOM 1 N1 -4.3220 30.5500 21.0110 N.ar 1 MTX2 -0.1962 2 C2 -4.3940 29.3550 21.7390 C.ar 1 MTX2 0.2023 3 N2 -5.6450 28.8070 21.8600 N.3 1 MTX2 -0.2705 4 N3 -3.2880 28.7830 22.2520 N.ar 1 MTX2 -0.2041 5 C4 -2.0190 29.2740 22.2340 C.ar 1 MTX2 0.1365 6 N4 -0.9740 28.7080 22.7850 N.3 1 MTX2 -0.2849 7 C4A -1.9330 30.5690 21.5330 C.ar 1 MTX2 0.1448 8 N5 -0.7580 31.2350 21.4960 N.ar 1 MTX2 -0.2385 9 C6 -0.7650 32.4050 20.8420 C.ar 1 MTX2 0.0938 10 C7 -1.9440 32.8030 20.2170 C.ar 1 MTX2 0.0563 11 N8 -3.0540 32.3240 20.2350 N.ar 1 MTX2 -0.2321 12 C8A -3.0830 31.1160 20.8980 C.ar 1 MTX2 0.1845 13 C9 0.6400 33.0210 20.6840 C.2 1 MTX2 0.0121 14 N10 0.5780 34.3840 20.4880 N.3 1 MTX2 -0.2517 15 CM 1.3080 34.8130 19.2270 C.3 1 MTX2 -0.0035 16 C11 -1.2790 37.2030 22.9340 C.ar 1 MTX2 0.0368 17 C12 -0.8620 37.5510 21.6550 C.ar 1 MTX2 -0.0481 18 C13 -0.1940 36.8540 20.7120 C.ar 1 MTX2 -0.0427 19 C14 0.0320 35.4040 21.2070 C.ar 1 MTX2 0.0220 20 C15 -0.5530 35.0490 22.5330 C.ar 1 MTX2 -0.0427 21 C16 -1.2290 35.8340 23.2890 C.ar 1 MTX2 -0.0481 22 C -1.9650 38.1300 23.5410 C.2 1 MTX2 0.2446 BACKBONE|DICT|DIRECT 23 O -2.1380 39.3370 23.4290 O.2 1 MTX2 -0.2702 BACKBONE|DICT|DIRECT 24 N -2.9250 37.9740 24.4190 N.am 1 MTX2 -0.3034 BACKBONE|DICT|DIRECT 25 CA -3.5710 38.5720 25.4550 C.3 1 MTX2 0.0632 BACKBONE|DICT|DIRECT 26 C -3.4100 37.7690 26.7440 C.2 1 MTX2 0.0620 27 O1 -3.3490 36.5800 27.0050 O.co2 1 MTX2 -0.5479 28 O2 -3.6070 38.6340 27.7990 O.co2 1 MTX2 -0.5479 29 CB -5.1200 38.8520 25.5390 C.3 1 MTX2 -0.0241 30 CG -5.7450 39.8480 24.6430 C.3 1 MTX2 -0.0112 31 C -7.1320 39.9100 23.7190 C.2 1 MTX2 0.0418 32 O1 -7.2900 40.7060 22.6170 O.co2 1 MTX2 -0.5498 33 O2 -7.7070 39.3250 24.7550 O.co2 1 MTX2 -0.5498 34 H1 -6.3597 29.4501 21.3680 H 1 MTX2 0.1268 35 H2 -5.6675 27.8338 21.3924 H 1 MTX2 0.1268 36 H3 -0.1057 29.3255 22.6085 H 1 MTX2 0.1254 37 H4 -1.1261 28.6113 23.8498 H 1 MTX2 0.1254 38 H5 -1.8505 33.6961 19.6098 H 1 MTX2 0.0852 39 H6 1.5664 32.4499 20.7225 H 1 MTX2 0.0770 40 H7 1.7084 33.9205 18.7238 H 1 MTX2 0.0398 41 H8 0.6121 35.3257 18.5467 H 1 MTX2 0.0398 42 H9 2.1415 35.4826 19.4855 H 1 MTX2 0.0398 43 H10 -1.1191 38.5627 21.3626 H 1 MTX2 0.0626 44 H11 0.1335 37.2478 19.7566 H 1 MTX2 0.0634 45 H12 -0.3923 34.0378 22.8889 H 1 MTX2 0.0634 46 H13 -1.7433 35.4624 24.1679 H 1 MTX2 0.0626 47 H14 -3.3388 37.0757 24.2712 H 1 MTX2 0.1496 48 H15 -3.0836 39.5525 25.5594 H 1 MTX2 0.0560 49 H16 -5.6325 37.8990 25.3415 H 1 MTX2 0.0290 50 H17 -5.3333 39.1871 26.5647 H 1 MTX2 0.0290 51 H18 -5.8619 40.7283 25.2921 H 1 MTX2 0.0325 52 H19 -4.9615 40.0356 23.8941 H 1 MTX2 0.0325 @BOND 1 24 25 1 BACKBONE|DICT 2 22 24 am 3 22 23 2 BACKBONE|DICT 4 1 2 ar 5 12 1 ar 6 2 3 1 7 4 2 ar 8 5 4 ar 9 5 6 1 10 7 5 ar 11 8 7 ar 12 7 12 ar 13 9 8 ar 14 9 10 ar 15 13 9 1 16 10 11 ar 17 11 12 ar 18 14 13 1 19 14 15 1 20 19 14 1 21 17 16 ar 22 16 21 ar 23 16 22 1 24 18 17 ar 25 18 19 ar 26 19 20 ar 27 21 20 ar 28 25 26 1 29 26 27 ar 30 26 28 ar 31 25 29 1 32 29 30 1 33 30 31 1 34 31 32 ar 35 31 33 ar 36 3 34 1 37 3 35 1 38 6 36 1 39 6 37 1 40 10 38 1 41 13 39 1 42 15 40 1 43 15 41 1 44 15 42 1 45 17 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 24 47 1 50 25 48 1 51 29 49 1 52 29 50 1 53 30 51 1 54 30 52 1 @SUBSTRUCTURE 1 MTX2 25 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 26 27 28 29 30 31 32 33 LAB$A_ID STATIC ATOMS LABELGROUP SYSTEM 48 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 LAB$A_USER 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 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0