@MOLECULE l-glu-l-trp 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6593 -0.0136 2.2414 O.2 1 GLU1111111111 -0.5382 2 O 2.2366 -2.2995 -0.8987 O.3 2 TRP2222222222 -0.5464 3 OXT 1.1863 -4.1169 -0.1769 O.2 2 TRP2222222222 -0.5089 4 OE1 4.5460 0.0396 -0.9014 O.3 1 GLU1111111111 -0.5602 5 OE2 3.7251 2.0582 -1.3600 O.2 1 GLU1111111111 -0.5187 6 N 0.6121 -0.5509 0.0406 N.am 2 TRP2222222222 -0.5761 7 NE1 -4.0356 -0.6177 1.1296 N.ar 2 TRP2222222222 -0.3767 8 N 0.0503 2.6052 1.0326 N.3 1 GLU1111111111 -0.6399 9 CB -1.1316 -2.2276 -0.5100 C.3 2 TRP2222222222 -0.2770 10 CA 0.1789 -1.9218 0.2623 C.3 2 TRP2222222222 0.0450 11 CG -2.2450 -1.3799 -0.0461 C.ar 2 TRP2222222222 -0.1158 12 CD2 -2.6267 -0.1047 -0.5914 C.ar 2 TRP2222222222 -0.0634 13 CA 1.1870 1.7544 0.6573 C.3 1 GLU1111111111 -0.0191 14 CE2 -3.7490 0.3541 0.1695 C.ar 2 TRP2222222222 0.1040 15 CB 2.5314 2.1524 1.3080 C.3 1 GLU1111111111 -0.3005 16 CD1 -3.1150 -1.6601 0.9972 C.ar 2 TRP2222222222 -0.0296 17 C 0.7857 0.3301 1.0860 C.2 1 GLU1111111111 0.5856 18 C 1.2203 -2.9178 -0.2513 C.2 2 TRP2222222222 0.5968 19 CE3 -2.1342 0.6961 -1.6264 C.ar 2 TRP2222222222 -0.1072 20 CG 3.6720 1.2065 0.9298 C.3 1 GLU1111111111 -0.3457 21 CZ2 -4.3782 1.5788 -0.0905 C.ar 2 TRP2222222222 -0.2127 22 CZ3 -2.7539 1.9055 -1.8810 C.ar 2 TRP2222222222 -0.1825 23 CH2 -3.8633 2.3418 -1.1218 C.ar 2 TRP2222222222 -0.1107 24 CD 3.9439 1.2053 -0.5402 C.2 1 GLU1111111111 0.6505 25 HB1 -0.9737 -2.0843 -1.6013 H 2 TRP2222222222 0.1599 26 HB2 -1.3819 -3.3044 -0.3790 H 2 TRP2222222222 0.1726 27 HA 0.0327 -2.0991 1.3715 H 2 TRP2222222222 0.2059 28 HA 1.2955 1.8341 -0.4606 H 1 GLU1111111111 0.1683 29 H 0.6469 -0.2417 -0.9196 H 2 TRP2222222222 0.3203 30 HB1 2.4204 2.1635 2.4131 H 1 GLU1111111111 0.1646 31 HB2 2.7861 3.1913 1.0078 H 1 GLU1111111111 0.1592 32 HD1 -3.1497 -2.5161 1.6450 H 2 TRP2222222222 0.1681 33 HE1 -4.7481 -0.5542 1.8170 H 2 TRP2222222222 0.3121 34 HE3 -1.2852 0.3641 -2.2164 H 2 TRP2222222222 0.1438 35 HG1 3.4596 0.1698 1.2881 H 1 GLU1111111111 0.1992 36 HG2 4.6048 1.5029 1.4628 H 1 GLU1111111111 0.1827 37 HZ2 -5.2302 1.9111 0.4933 H 2 TRP2222222222 0.1557 38 H1 -0.2065 2.5006 2.0014 H 1 GLU1111111111 0.2675 39 H2 0.2036 3.5751 0.8195 H 1 GLU1111111111 0.2615 40 HZ3 -2.3825 2.5438 -2.6795 H 2 TRP2222222222 0.1508 41 HH2 -4.3104 3.3076 -1.3584 H 2 TRP2222222222 0.1475 42 H 2.9653 -2.9108 -1.1740 H 2 TRP2222222222 0.3544 43 HE1 4.7285 -0.0302 -1.8700 H 1 GLU1111111111 0.3533 @BOND 1 1 17 2 2 2 18 1 3 2 42 1 4 3 18 2 5 4 24 1 6 4 43 1 7 5 24 2 8 6 10 1 9 6 17 am 10 6 29 1 11 7 14 ar 12 7 16 ar 13 7 33 1 14 8 13 1 15 8 38 1 16 8 39 1 17 9 10 1 18 9 11 1 19 9 25 1 20 9 26 1 21 10 18 1 22 10 27 1 23 11 12 ar 24 11 16 ar 25 12 14 ar 26 12 19 ar 27 13 15 1 28 13 17 1 29 13 28 1 30 14 21 ar 31 15 20 1 32 15 30 1 33 15 31 1 34 16 32 1 35 19 22 ar 36 19 34 1 37 20 24 1 38 20 35 1 39 20 36 1 40 21 23 ar 41 21 37 1 42 22 23 ar 43 22 40 1 44 23 41 1