@MOLECULE leu-ala-gly-val 55 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5970 0.7794 -1.3345 O.2 1 LEU1111111111 -0.4936 2 O 0.8190 -1.6411 -0.1304 O.3 4 VAL4444444444 -0.5874 3 O 0.7510 1.6454 1.3248 O.2 2 ALA2222222222 -0.5751 4 OXT 1.8444 -3.0443 -1.5310 O.2 4 VAL4444444444 -0.4949 5 O 4.0548 1.0096 -1.6950 O.2 3 GLY3333333333 -0.5320 6 N -1.8388 1.5858 0.6365 N.am 2 ALA2222222222 -0.6149 7 N 2.8118 0.0556 -0.0469 N.am 4 VAL4444444444 -0.5697 8 N -1.7992 -1.4209 0.9902 N.3 1 LEU1111111111 -0.6653 9 N 1.4103 2.7385 -0.5411 N.am 3 GLY3333333333 -0.5668 10 CB -3.9395 -1.4255 -0.2161 C.3 1 LEU1111111111 -0.2863 11 CG -5.3667 -0.8505 -0.2147 C.3 1 LEU1111111111 -0.0644 12 CA -2.9826 -0.5901 0.6505 C.3 1 LEU1111111111 -0.0215 13 CB 3.8734 -2.0734 0.7373 C.3 4 VAL4444444444 -0.0749 14 CA 3.1546 -1.3101 -0.4153 C.3 4 VAL4444444444 0.0031 15 CD1 -6.0690 -1.1062 1.1249 C.3 1 LEU1111111111 -0.4563 16 CD2 -6.1747 -1.4898 -1.3514 C.3 1 LEU1111111111 -0.4516 17 C -2.4769 0.6245 -0.1425 C.2 1 LEU1111111111 0.5578 18 CA -1.0192 2.6096 -0.0046 C.3 2 ALA2222222222 0.0425 19 CG1 3.1400 -1.9132 2.0694 C.3 4 VAL4444444444 -0.4560 20 CG2 5.3175 -1.5817 0.8554 C.3 4 VAL4444444444 -0.4492 21 C 0.4495 2.2668 0.3210 C.2 2 ALA2222222222 0.5472 22 C 1.9038 -2.1046 -0.7861 C.2 4 VAL4444444444 0.6094 23 CA 2.8229 2.5027 -0.2618 C.3 3 GLY3333333333 -0.1546 24 C 3.2831 1.1235 -0.7662 C.2 3 GLY3333333333 0.5540 25 CB -1.3302 3.9929 0.5703 C.3 2 ALA2222222222 -0.4640 26 HB1 -3.5492 -1.4708 -1.2567 H 1 LEU1111111111 0.1754 27 HB2 -3.9457 -2.4752 0.1326 H 1 LEU1111111111 0.1557 28 HG -5.3127 0.2510 -0.3954 H 1 LEU1111111111 0.1356 29 HA -3.5207 -0.2348 1.5674 H 1 LEU1111111111 0.1348 30 HB 3.8880 -3.1597 0.4604 H 4 VAL4444444444 0.1485 31 HA 3.8347 -1.2962 -1.3225 H 4 VAL4444444444 0.2029 32 HD11 -6.1361 -2.1780 1.3414 H 1 LEU1111111111 0.1455 33 HD12 -7.0909 -0.7111 1.1147 H 1 LEU1111111111 0.1442 34 HD13 -5.5450 -0.6317 1.9599 H 1 LEU1111111111 0.1340 35 HD21 -6.2047 -2.5804 -1.2610 H 1 LEU1111111111 0.1439 36 HD22 -7.2081 -1.1284 -1.3579 H 1 LEU1111111111 0.1416 37 HD23 -5.7390 -1.2489 -2.3291 H 1 LEU1111111111 0.1501 38 HA -1.2050 2.5967 -1.1161 H 2 ALA2222222222 0.1893 39 H -1.6636 1.4438 1.6228 H 2 ALA2222222222 0.3211 40 HG11 2.0732 -2.1529 1.9777 H 4 VAL4444444444 0.1539 41 HG12 3.5626 -2.5737 2.8347 H 4 VAL4444444444 0.1479 42 HG13 3.2128 -0.8886 2.4544 H 4 VAL4444444444 0.1528 43 HG21 5.8926 -1.7845 -0.0558 H 4 VAL4444444444 0.1501 44 HG22 5.8360 -2.0705 1.6878 H 4 VAL4444444444 0.1463 45 HG23 5.3610 -0.5001 1.0323 H 4 VAL4444444444 0.1543 46 H 2.0972 0.1851 0.6699 H 4 VAL4444444444 0.3498 47 H1 -0.9638 -0.8630 1.1054 H 1 LEU1111111111 0.2693 48 H2 -1.9563 -1.9725 1.8174 H 1 LEU1111111111 0.2617 49 HA1 3.0205 2.5863 0.8361 H 3 GLY3333333333 0.1803 50 HA2 3.4397 3.2872 -0.7627 H 3 GLY3333333333 0.1760 51 HB1 -1.1732 4.0329 1.6563 H 2 ALA2222222222 0.1626 52 HB2 -0.7070 4.7712 0.1160 H 2 ALA2222222222 0.1565 53 HB3 -2.3810 4.2605 0.3872 H 2 ALA2222222222 0.1710 54 H 1.1825 3.1406 -1.4365 H 3 GLY3333333333 0.3223 55 H -0.0393 -2.1085 -0.3424 H 4 VAL4444444444 0.3874 @BOND 1 1 17 2 2 2 22 1 3 2 55 1 4 3 21 2 5 4 22 2 6 5 24 2 7 6 17 am 8 6 18 1 9 6 39 1 10 7 14 1 11 7 24 am 12 7 46 1 13 8 12 1 14 8 47 1 15 8 48 1 16 9 21 am 17 9 23 1 18 9 54 1 19 10 11 1 20 10 12 1 21 10 26 1 22 10 27 1 23 11 15 1 24 11 16 1 25 11 28 1 26 12 17 1 27 12 29 1 28 13 14 1 29 13 19 1 30 13 20 1 31 13 30 1 32 14 22 1 33 14 31 1 34 15 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 16 37 1 40 18 21 1 41 18 25 1 42 18 38 1 43 19 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 23 24 1 50 23 49 1 51 23 50 1 52 25 51 1 53 25 52 1 54 25 53 1