@MOLECULE l-prolyl-l-alloisoleucine 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8965 -0.7398 1.5943 O.2 1 PRO1111111111 -0.5373 2 O 0.9523 2.4564 -0.4964 O.3 2 ILE2222222222 -0.5691 3 OXT 2.3849 2.3991 1.2083 O.2 2 ILE2222222222 -0.4924 4 N -3.2939 -1.3179 0.3641 N.3 1 PRO1111111111 -0.5289 5 N 0.1547 -0.0083 -0.2688 N.am 2 ILE2222222222 -0.5883 6 CA -2.2083 -0.7078 -0.4378 C.3 1 PRO1111111111 -0.0267 7 CB -2.7215 0.6335 -1.0105 C.3 1 PRO1111111111 -0.2917 8 CG -4.2396 0.6105 -0.7756 C.3 1 PRO1111111111 -0.2753 9 CD -4.4470 -0.3801 0.3860 C.3 1 PRO1111111111 -0.1042 10 CB 2.6268 -0.3958 -0.1564 C.3 2 ILE2222222222 -0.0979 11 CA 1.3783 0.3044 0.4543 C.3 2 ILE2222222222 0.0049 12 C -0.9498 -0.4871 0.4069 C.2 1 PRO1111111111 0.5398 13 CG1 2.5024 -1.9164 0.0443 C.3 2 ILE2222222222 -0.2556 14 CG2 2.8076 -0.0429 -1.6332 C.3 2 ILE2222222222 -0.4552 15 C 1.6464 1.8042 0.4718 C.2 2 ILE2222222222 0.6024 16 CD1 3.8433 -2.6190 -0.1596 C.3 2 ILE2222222222 -0.4391 17 HA -1.9781 -1.4376 -1.2588 H 1 PRO1111111111 0.1655 18 HB1 -2.4770 0.7402 -2.0781 H 1 PRO1111111111 0.1431 19 HB2 -2.2614 1.4968 -0.4971 H 1 PRO1111111111 0.1526 20 HG1 -4.6356 1.6093 -0.5385 H 1 PRO1111111111 0.1409 21 HG2 -4.7710 0.2662 -1.6799 H 1 PRO1111111111 0.1456 22 HD1 -4.5422 0.1522 1.3523 H 1 PRO1111111111 0.1208 23 HD2 -5.3651 -0.9891 0.2476 H 1 PRO1111111111 0.1456 24 HB 3.5200 -0.0316 0.4152 H 2 ILE2222222222 0.1554 25 HA 1.2677 -0.0266 1.5363 H 2 ILE2222222222 0.2096 26 H -2.9717 -1.5480 1.3076 H 1 PRO1111111111 0.2824 27 H 0.1152 0.2745 -1.2360 H 2 ILE2222222222 0.3233 28 HG11 2.1205 -2.1361 1.0623 H 2 ILE2222222222 0.1485 29 HG12 1.7443 -2.3306 -0.6474 H 2 ILE2222222222 0.1447 30 HG21 2.0522 -0.5210 -2.2664 H 2 ILE2222222222 0.1475 31 HG22 2.7557 1.0383 -1.8074 H 2 ILE2222222222 0.1496 32 HG23 3.7861 -0.3804 -1.9979 H 2 ILE2222222222 0.1517 33 HD11 4.6037 -2.2486 0.5375 H 2 ILE2222222222 0.1455 34 HD12 3.7504 -3.6992 0.0028 H 2 ILE2222222222 0.1429 35 HD13 4.2268 -2.4748 -1.1755 H 2 ILE2222222222 0.1413 36 H 1.0984 3.4351 -0.4930 H 2 ILE2222222222 0.3583 @BOND 1 1 12 2 2 2 15 1 3 2 36 1 4 3 15 2 5 4 6 1 6 4 9 1 7 4 26 1 8 5 11 1 9 5 12 am 10 5 27 1 11 6 7 1 12 6 12 1 13 6 17 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 1 18 8 20 1 19 8 21 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 13 1 24 10 14 1 25 10 24 1 26 11 15 1 27 11 25 1 28 13 16 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 16 33 1 35 16 34 1 36 16 35 1