# Name: 1csc_1 # Creating user name: metzjt # Creation time: Mon Jul 7 10:22:05 2003 # Modifying user name: metzjt # Modification time: Mon Jul 7 10:25:01 2003 @MOLECULE 1csc_1 85 87 1 0 3 PROTEIN GAST_HUCK @DICT PROTEIN PROTEIN @ATOM 1 H1 15.5850 -15.5107 12.3046 H 1 CMC700 0.0619 2 H2 13.8501 -15.5997 12.7614 H 1 CMC700 0.0619 3 H3 15.0300 -14.6040 14.6287 H 1 CMC700 0.0654 4 H4 12.9983 -12.9575 13.7238 H 1 CMC700 0.0703 5 H5 14.6168 -11.7548 12.2464 H 1 CMC700 0.0681 6 H6 14.8839 -9.6941 13.2597 H 1 CMC700 0.2102 7 H7 16.3554 -11.7464 14.8082 H 1 CMC700 0.1000 8 H8 16.7306 -12.1341 10.9040 H 1 CMC700 0.1311 9 H9 20.2693 -7.0502 10.9916 H 1 CMC700 0.1817 10 H10 19.5551 -8.3633 10.0177 H 1 CMC700 0.1817 11 H11 19.5027 -8.2978 15.2974 H 1 CMC700 0.1076 12 H12 16.5748 -6.9444 4.6150 H 1 CMC700 0.0399 13 H13 15.0899 -6.1667 3.9691 H 1 CMC700 0.0399 14 H14 15.9978 -3.9726 4.2496 H 1 CMC700 0.0528 15 H15 17.6495 -4.6131 4.5467 H 1 CMC700 0.0528 16 H16 15.3745 -4.6763 6.5148 H 1 CMC700 0.1851 17 H17 15.6252 -5.0713 8.4709 H 1 CMC700 0.0522 18 H18 16.8221 -3.8311 8.9769 H 1 CMC700 0.0522 19 H19 17.1753 -5.7450 10.3895 H 1 CMC700 0.0545 20 H20 18.5211 -5.7215 9.2000 H 1 CMC700 0.0545 21 H21 17.6828 -7.7223 8.2630 H 1 CMC700 0.1853 22 H22 15.2190 -9.8429 9.6338 H 1 CMC700 0.0844 23 H23 17.5011 -9.8855 9.1635 H 1 CMC700 0.2133 24 H24 13.8815 -10.6441 6.2829 H 1 CMC700 0.0600 25 H25 15.1752 -11.2645 7.3638 H 1 CMC700 0.0600 26 H26 15.6484 -7.4282 6.7231 H 1 CMC700 0.0238 27 H27 14.6709 -8.4223 5.5905 H 1 CMC700 0.0238 28 H28 16.2796 -9.0048 6.1378 H 1 CMC700 0.0238 29 H29 12.9383 -9.0194 8.8754 H 1 CMC700 0.0238 30 H30 12.6916 -8.5226 7.1669 H 1 CMC700 0.0238 31 H31 13.5737 -7.4416 8.2982 H 1 CMC700 0.0238 32 H32 17.1666 -4.9272 0.3830 H 1 CMC700 0.0596 33 H33 17.8008 -4.1752 1.8860 H 1 CMC700 0.0596 34 AO6 13.3470 -10.9200 8.2570 O.3 1 CMC700 -0.3212 35 AP2 13.0300 -12.5090 8.4880 P.3 1 CMC700 0.3013 36 AO4 13.1120 -13.2450 7.1260 O.co2 1 CMC700 -0.5331 37 AO5 11.7840 -12.5750 9.3830 O.co2 1 CMC700 -0.5331 38 AO3 14.3500 -12.9340 9.3390 O.3 1 CMC700 -0.2494 39 AP1 14.8390 -14.2690 9.9850 P.3 1 CMC700 0.3014 40 AO1 14.1120 -15.4100 9.3480 O.co2 1 CMC700 -0.5331 41 AO2 16.3450 -14.3220 9.9910 O.co2 1 CMC700 -0.5331 42 AO5' 14.3630 -13.9870 11.4920 O.3 1 CMC700 -0.3193 43 AC5' 14.6900 -14.9210 12.5520 C.3 1 CMC700 0.0887 44 AC4' 14.9510 -13.9790 13.7270 C.3 1 CMC700 0.1206 45 AO4' 16.2450 -13.3430 13.4110 O.3 1 CMC700 -0.3359 46 AC3' 14.0270 -12.7930 14.0770 C.3 1 CMC700 0.1361 47 AO3' 14.0310 -12.4420 15.4220 O.3 1 CMC700 -0.3137 48 AP3' 12.6930 -12.8940 16.3100 P.3 1 CMC700 0.2055 49 AO7 11.5610 -12.0120 15.6400 O.co2 1 CMC700 -0.5354 50 AO8 12.8080 -12.3950 17.8240 O.co2 1 CMC700 -0.5354 51 AO9 12.5210 -14.4370 15.9850 O.co2 1 CMC700 -0.5354 52 AC2' 14.7570 -11.6690 13.3340 C.3 1 CMC700 0.1431 53 AO2' 14.3930 -10.3330 13.7630 O.3 1 CMC700 -0.3831 54 AC1' 16.1570 -11.9520 13.7460 C.3 1 CMC700 0.2023 55 AN9 17.0570 -11.1710 12.8530 N.pl3 1 CMC700 -0.1908 56 AC8 17.1520 -11.3020 11.4660 C.2 1 CMC700 0.1100 57 AN7 17.8120 -10.3000 10.9150 N.2 1 CMC700 -0.3005 58 AC5 18.3400 -9.6150 11.9600 C.2 1 CMC700 0.1049 59 AC6 19.1600 -8.4030 11.9950 C.2 1 CMC700 0.1255 60 AN6 19.6980 -7.9050 10.9290 N.pl3 1 CMC700 -0.3131 61 AN1 19.4660 -7.9390 13.2370 N.2 1 CMC700 -0.2739 62 AC2 19.0450 -8.5920 14.3540 C.2 1 CMC700 0.0528 63 AN3 18.1390 -9.5440 14.4050 N.2 1 CMC700 -0.2661 64 AC4 17.8490 -10.0570 13.1870 C.2 1 CMC700 0.1628 65 PS1 16.8130 -6.3310 2.3080 S.3 1 CMC700 -0.1410 66 PC2 16.1880 -6.1140 4.0060 C.3 1 CMC700 0.0171 67 PC3 16.5760 -4.7850 4.7140 C.3 1 CMC700 0.0401 68 PN4 16.3240 -4.7420 6.2080 N.am 1 CMC700 -0.2861 69 PC5 17.2470 -4.7840 7.1190 C.2 1 CMC700 0.1779 70 PO5 18.4950 -4.7300 6.8630 O.2 1 CMC700 -0.3970 71 PC6 16.6950 -4.8180 8.5080 C.3 1 CMC700 0.0574 72 PC7 17.4390 -5.8710 9.3290 C.3 1 CMC700 0.0477 73 PN8 17.0970 -7.2410 8.9150 N.am 1 CMC700 -0.2826 74 PC9 16.0160 -7.8450 9.4000 C.2 1 CMC700 0.2057 75 PO9 15.2080 -7.2870 10.2490 O.2 1 CMC700 -0.3942 76 PC10 15.6820 -9.2370 8.8410 C.3 1 CMC700 0.1509 77 PO10 16.9040 -9.8400 8.4260 O.3 1 CMC700 -0.3708 78 PC11 14.7100 -9.1650 7.6330 C.3 1 CMC700 0.0342 79 PC12 14.3090 -10.5900 7.2950 C.3 1 CMC700 0.0691 80 PC13 15.3750 -8.4540 6.4350 C.3 1 CMC700 -0.0529 81 PC14 13.3840 -8.4890 8.0210 C.3 1 CMC700 -0.0529 82 CM 16.9610 -4.7330 1.4460 C.3 1 CMC700 0.0330 83 CO 15.7090 -3.8790 1.5470 C.2 1 CMC700 0.0377 84 OA 15.7420 -2.5790 1.5410 O.co2 1 CMC700 -0.5658 85 OB 14.6990 -4.4970 1.7550 O.co2 1 CMC700 -0.5658 @BOND 1 43 1 1 2 43 2 1 3 44 3 1 4 46 4 1 5 52 5 1 6 53 6 1 7 54 7 1 8 56 8 1 9 60 9 1 10 60 10 1 11 62 11 1 12 66 12 1 13 66 13 1 14 67 14 1 15 67 15 1 16 68 16 1 17 71 17 1 18 71 18 1 19 72 19 1 20 72 20 1 21 73 21 1 22 76 22 1 23 77 23 1 24 79 24 1 25 79 25 1 26 80 26 1 27 80 27 1 28 80 28 1 29 81 29 1 30 81 30 1 31 81 31 1 32 82 32 1 33 82 33 1 34 34 35 1 35 79 34 1 36 35 36 2 37 35 37 1 38 35 38 1 39 38 39 1 40 39 40 2 41 39 41 1 42 39 42 1 43 42 43 1 44 43 44 1 45 44 45 1 46 44 46 1 47 45 54 1 48 46 47 1 49 46 52 1 50 47 48 1 51 48 49 2 52 48 50 1 53 48 51 1 54 52 53 1 55 52 54 1 56 54 55 1 57 55 56 1 58 55 64 1 59 56 57 2 60 58 57 1 61 58 59 1 62 64 58 2 63 59 60 1 64 59 61 2 65 62 61 1 66 63 62 2 67 64 63 1 68 65 66 1 69 66 67 1 70 67 68 1 71 68 69 am 72 69 70 2 73 69 71 1 74 71 72 1 75 72 73 1 76 73 74 am 77 74 75 2 78 74 76 1 79 76 77 1 80 76 78 1 81 78 79 1 82 78 80 1 83 78 81 1 84 65 82 1 85 82 83 1 86 83 84 2 87 83 85 1 @SUBSTRUCTURE 1 CMC700 34 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 61 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 \ 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 \ 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 0 0 0 \ 0 0 0 0 0 0 ATOM$BLUE STATIC ATOMS COLORGROUP SYSTEM 0 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 85 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 49 50 51 52 53 54 55 \ 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 \ 74 75 76 77 78 79 80 81 82 83 84 85