@MOLECULE l-alanylglycyl-l-seryl-l-glutamic acid 47 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2628 -0.3801 1.1396 O.2 3 SER3333333333 -0.4782 2 OG 0.8571 -3.3924 0.5771 O.3 3 SER3333333333 -0.5333 3 O 2.9159 3.4954 -0.2308 O.3 4 GLU4444444444 -0.5459 4 OXT 2.5048 2.2739 -2.0558 O.2 4 GLU4444444444 -0.5065 5 O -2.1995 -0.5530 -1.9027 O.2 2 GLY2222222222 -0.5446 6 OE1 6.7099 -0.6746 -0.0048 O.3 4 GLU4444444444 -0.5745 7 OE2 5.9343 -0.1217 2.0100 O.2 4 GLU4444444444 -0.4964 8 O -5.0137 -0.4298 1.6227 O.2 1 ALA1111111111 -0.5319 9 N 1.6670 0.1259 -0.5588 N.am 4 GLU4444444444 -0.6261 10 N -1.3073 -2.0144 -0.4224 N.am 3 SER3333333333 -0.5676 11 N -4.6388 -0.5115 -0.6025 N.am 2 GLY2222222222 -0.5761 12 N -6.5453 1.8495 1.5904 N.3 1 ALA1111111111 -0.6454 13 CA 2.2314 1.2684 0.1611 C.3 4 GLU4444444444 0.0360 14 CB 3.5231 0.9047 0.9195 C.3 4 GLU4444444444 -0.2757 15 CA 0.0469 -1.7186 -0.8734 C.3 3 SER3333333333 -0.0186 16 C 0.6437 -0.6106 0.0196 C.2 3 SER3333333333 0.5629 17 CG 4.5792 0.2708 0.0158 C.3 4 GLU4444444444 -0.3445 18 CB 0.9131 -2.9982 -0.7809 C.3 3 SER3333333333 -0.0218 19 C 2.5427 2.3553 -0.8572 C.2 4 GLU4444444444 0.6024 20 C -2.3661 -1.3236 -0.9782 C.2 2 GLY2222222222 0.5574 21 CA -3.7608 -1.6704 -0.4609 C.3 2 GLY2222222222 -0.1514 22 CD 5.7589 -0.1647 0.8222 C.2 4 GLU4444444444 0.6443 23 CA -5.9698 1.3744 0.3175 C.3 1 ALA1111111111 0.0070 24 C -5.1424 0.0953 0.5366 C.2 1 ALA1111111111 0.5417 25 CB -5.0776 2.4956 -0.2299 C.3 1 ALA1111111111 -0.4455 26 HA 1.4744 1.6584 0.9100 H 4 GLU4444444444 0.2063 27 HB1 3.2733 0.2160 1.7584 H 4 GLU4444444444 0.1853 28 HB2 3.9272 1.8189 1.4124 H 4 GLU4444444444 0.1759 29 HA 0.0084 -1.3723 -1.9478 H 3 SER3333333333 0.1873 30 H 1.9144 0.0455 -1.5318 H 4 GLU4444444444 0.3257 31 HG1 4.1597 -0.6091 -0.5233 H 4 GLU4444444444 0.1868 32 HG2 4.9045 0.9708 -0.7844 H 4 GLU4444444444 0.1834 33 HB1 0.4928 -3.8038 -1.4116 H 3 SER3333333333 0.1324 34 HB2 1.9605 -2.8005 -1.0659 H 3 SER3333333333 0.1256 35 H -1.3659 -2.4828 0.4775 H 3 SER3333333333 0.3410 36 HA1 -3.7446 -2.0215 0.6039 H 2 GLY2222222222 0.1976 37 HA2 -4.1682 -2.5127 -1.0761 H 2 GLY2222222222 0.1718 38 H -4.5721 -0.0210 -1.4870 H 2 GLY2222222222 0.3260 39 HA -6.7788 1.1460 -0.4239 H 1 ALA1111111111 0.1395 40 H 1.3648 -4.2177 0.7183 H 3 SER3333333333 0.3199 41 HB1 -4.3355 2.8060 0.5177 H 1 ALA1111111111 0.1724 42 HB2 -5.6845 3.3857 -0.4451 H 1 ALA1111111111 0.1629 43 HB3 -4.5515 2.2125 -1.1435 H 1 ALA1111111111 0.1410 44 H 3.1508 4.2356 -0.8494 H 4 GLU4444444444 0.3613 45 H1 -7.5471 1.9075 1.5615 H 1 ALA1111111111 0.2511 46 H2 -6.2574 1.2930 2.3792 H 1 ALA1111111111 0.2813 47 HE1 7.5238 -0.9798 0.4640 H 4 GLU4444444444 0.3577 @BOND 1 1 16 2 2 2 18 1 3 2 40 1 4 3 19 1 5 3 44 1 6 4 19 2 7 5 20 2 8 6 22 1 9 6 47 1 10 7 22 2 11 8 24 2 12 9 13 1 13 9 16 am 14 9 30 1 15 10 15 1 16 10 20 am 17 10 35 1 18 11 21 1 19 11 24 am 20 11 38 1 21 12 23 1 22 12 45 1 23 12 46 1 24 13 14 1 25 13 19 1 26 13 26 1 27 14 17 1 28 14 27 1 29 14 28 1 30 15 16 1 31 15 18 1 32 15 29 1 33 17 22 1 34 17 31 1 35 17 32 1 36 18 33 1 37 18 34 1 38 20 21 1 39 21 36 1 40 21 37 1 41 23 24 1 42 23 25 1 43 23 39 1 44 25 41 1 45 25 42 1 46 25 43 1