@MOLECULE gRRR.pdb 75 74 0 0 0 SMALL GASTEIGER Energy = 0 @ATOM 1 N 339.4450 107.4350 5.3440 N.4 1 ARG1 0.3857 2 H1 339.2690 106.9660 6.2090 H 1 ARG1 -0.0890 3 H2 339.0250 108.3420 5.3650 H 1 ARG1 -0.0890 4 H3 339.0550 106.9040 4.5920 H 1 ARG1 -0.0890 5 CA 340.8920 107.5710 5.1470 C.3 1 ARG1 -0.0050 6 HA 341.2470 108.1560 5.8770 H 1 ARG1 0.0178 7 CB 341.5190 106.1490 5.2080 C.3 1 ARG1 -0.0551 8 HB1 341.1880 105.7130 6.0450 H 1 ARG1 0.0255 9 HB2 341.1850 105.6420 4.4130 H 1 ARG1 0.0255 10 CG 343.0730 106.0430 5.2100 C.3 1 ARG1 -0.0233 11 HG1 343.4320 106.4480 4.3690 H 1 ARG1 0.0295 12 HG2 343.4360 106.5370 6.0000 H 1 ARG1 0.0295 13 CD 343.5380 104.5820 5.2890 C.3 1 ARG1 0.0645 14 HD1 343.1720 104.1580 6.1170 H 1 ARG1 0.0655 15 HD2 343.2120 104.0830 4.4860 H 1 ARG1 0.0655 16 NE 345.0310 104.4910 5.3300 N.pl3 1 ARG1 -0.2787 17 HE 345.5210 105.3600 5.2650 H 1 ARG1 0.2578 18 CZ 345.7920 103.4060 5.4420 C.cat 1 ARG1 0.3410 19 NH1 345.4160 102.1640 5.3440 N.pl3 1 ARG1 -0.2919 20 1HH1 344.4570 101.9450 5.1650 H 1 ARG1 0.2545 21 2HH1 346.0860 101.4290 5.4480 H 1 ARG1 0.2545 22 NH2 347.0650 103.5940 5.6690 N.pl3 1 ARG1 -0.2919 23 1HH2 347.4260 104.5230 5.7510 H 1 ARG1 0.2545 24 2HH2 347.6780 102.8090 5.7610 H 1 ARG1 0.2545 25 C 341.1990 108.2840 3.8340 C.2 1 ARG1 0.1991 26 O 340.4140 108.1150 2.8840 O.2 1 ARG1 -0.2776 27 N 342.3740 109.1360 3.7790 N.am 2 ARG2 -0.3054 28 H 342.9620 109.3020 4.5710 H 2 ARG2 0.1494 29 CA 342.6230 109.7280 2.4720 C.3 2 ARG2 0.0994 30 HA 342.3500 109.0500 1.7890 H 2 ARG2 0.0594 31 CB 341.7730 111.0290 2.3480 C.3 2 ARG2 -0.0231 32 HB1 340.8260 110.7950 2.5680 H 2 ARG2 0.0289 33 HB2 342.1190 111.6830 3.0210 H 2 ARG2 0.0289 34 CG 341.7730 111.7360 0.9620 C.3 2 ARG2 -0.0201 35 HG1 342.7110 111.9920 0.7270 H 2 ARG2 0.0296 36 HG2 341.4170 111.1040 0.2740 H 2 ARG2 0.0296 37 CD 340.9060 113.0040 0.9510 C.3 2 ARG2 0.0646 38 HD1 339.9680 112.7740 1.2090 H 2 ARG2 0.0655 39 HD2 341.2750 113.6710 1.5980 H 2 ARG2 0.0655 40 NE 340.8900 113.6190 -0.4130 N.pl3 2 ARG2 -0.2787 41 HE 341.4610 113.1660 -1.0980 H 2 ARG2 0.2578 42 CZ 340.2210 114.6850 -0.8390 C.cat 2 ARG2 0.3410 43 NH1 339.6300 115.5880 -0.1130 N.pl3 2 ARG2 -0.2919 44 1HH1 339.6510 115.5200 0.8840 H 2 ARG2 0.2545 45 2HH1 339.1550 116.3500 -0.5520 H 2 ARG2 0.2545 46 NH2 340.1500 114.8610 -2.1330 N.pl3 2 ARG2 -0.2919 47 1HH2 340.5880 114.2080 -2.7510 H 2 ARG2 0.2545 48 2HH2 339.6580 115.6480 -2.5040 H 2 ARG2 0.2545 49 C 344.1190 110.0060 2.2840 C.2 2 ARG2 0.2340 50 O 344.7770 110.3850 3.2600 O.2 2 ARG2 -0.2738 51 N 344.6630 109.7700 0.9520 N.am 3 ARG3 -0.3007 52 H 344.0980 109.4880 0.1770 H 3 ARG3 0.1496 53 CA 346.0960 109.9800 0.8480 C.3 3 ARG3 0.1248 54 HA 346.3060 110.7750 1.4160 H 3 ARG3 0.0616 55 CB 346.8280 108.6920 1.3460 C.3 3 ARG3 -0.0211 56 HB1 346.4710 108.4670 2.2530 H 3 ARG3 0.0289 57 HB2 346.6130 107.9510 0.7100 H 3 ARG3 0.0289 58 CG 348.3770 108.7850 1.4570 C.3 3 ARG3 -0.0200 59 HG1 348.7530 109.0150 0.5590 H 3 ARG3 0.0296 60 HG2 348.6130 109.5040 2.1110 H 3 ARG3 0.0296 61 CD 349.0200 107.4730 1.9290 C.3 3 ARG3 0.0646 62 HD1 348.6420 107.2110 2.8170 H 3 ARG3 0.0655 63 HD2 348.8410 106.7490 1.2630 H 3 ARG3 0.0655 64 NE 350.5000 107.6440 2.0670 N.pl3 3 ARG3 -0.2787 65 HE 350.8510 108.5500 1.8320 H 3 ARG3 0.2578 66 CZ 351.4130 106.7630 2.4570 C.cat 3 ARG3 0.3410 67 NH1 351.2530 105.4780 2.5940 N.pl3 3 ARG3 -0.2919 68 1HH1 350.3660 105.0610 2.3970 H 3 ARG3 0.2545 69 2HH1 352.0170 104.9080 2.8970 H 3 ARG3 0.2545 70 NH2 352.6080 107.2180 2.7270 N.pl3 3 ARG3 -0.2919 71 1HH2 352.8030 108.1940 2.6360 H 3 ARG3 0.2545 72 2HH2 353.3270 106.5900 3.0240 H 3 ARG3 0.2545 73 C 346.4920 110.3250 -0.5780 C.2 3 ARG3 0.3758 74 O1 345.4930 110.3830 -1.4990 O.co2 3 ARG3 -0.2443 75 O2 347.8120 110.5480 -0.8150 O.co2 3 ARG3 -0.2443 @BOND 1 47 46 1 2 48 46 1 3 46 42 2 4 74 73 ar 5 41 40 1 6 42 40 1 7 42 43 1 8 75 73 ar 9 73 53 1 10 45 43 1 11 40 37 1 12 43 44 1 13 52 51 1 14 36 34 1 15 59 58 1 16 57 55 1 17 35 34 1 18 53 51 1 19 53 55 1 20 53 54 1 21 37 34 1 22 37 38 1 23 37 39 1 24 51 49 am 25 34 31 1 26 63 61 1 27 55 58 1 28 55 56 1 29 58 61 1 30 58 60 1 31 30 29 1 32 65 64 1 33 61 64 1 34 61 62 1 35 64 66 1 36 49 29 1 37 49 50 2 38 31 29 1 39 31 32 1 40 31 33 1 41 68 67 1 42 66 67 2 43 66 70 1 44 29 27 1 45 67 69 1 46 71 70 1 47 70 72 1 48 26 25 2 49 27 25 am 50 27 28 1 51 25 5 1 52 11 10 1 53 9 7 1 54 15 13 1 55 4 1 1 56 5 7 1 57 5 1 1 58 5 6 1 59 20 19 1 60 7 10 1 61 7 8 1 62 10 13 1 63 10 12 1 64 17 16 1 65 13 16 1 66 13 14 1 67 16 18 1 68 1 3 1 69 1 2 1 70 19 18 2 71 19 21 1 72 18 22 1 73 22 23 1 74 22 24 1