@MOLECULE n-(2-ammoniopropanoyl)glycylglycine 27 26 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N -1.9229 -1.5427 0.4109 N.3 1 ALA1 -0.6751 2 CA -2.5564 -0.3364 -0.1775 C.3 1 ALA1 0.0003 3 CB -3.4897 0.3114 0.8435 C.3 1 ALA1 -0.4606 4 C -1.4049 0.5840 -0.6171 C.2 1 ALA1 0.5629 5 O -0.9683 0.5160 -1.7530 O.2 1 ALA1 -0.5701 6 N -0.9009 1.5060 0.2735 N.am 2 GLY2 -0.5523 7 CA 0.2714 2.2978 -0.1019 C.3 2 GLY2 -0.1642 8 C 1.5301 1.4477 0.1399 C.2 2 GLY2 0.5516 9 O 2.2466 1.6071 1.0982 O.2 2 GLY2 -0.4838 10 N 1.7631 0.4652 -0.8189 N.am 3 GLY3 -0.5797 11 CA 2.4474 -0.7535 -0.3921 C.3 3 GLY3 -0.1292 12 C 1.3587 -1.7057 0.0898 C.2 3 GLY3 0.6050 13 OXT 0.8887 -1.3042 1.2870 O.3 3 GLY3 -0.5492 14 O 0.8802 -2.6348 -0.5071 O.2 3 GLY3 -0.5199 15 HXT -0.0104 -1.6750 1.5156 H 3 GLY3 0.3753 16 H1 -2.6189 -2.1835 0.7652 H 1 ALA1 0.2661 17 H2 -1.3421 -2.0315 -0.2664 H 1 ALA1 0.2798 18 HB1 -3.7689 1.3298 0.5444 H 1 ALA1 0.1615 19 HB2 -3.0359 0.3626 1.8425 H 1 ALA1 0.1633 20 HB3 -4.4210 -0.2601 0.9496 H 1 ALA1 0.1586 21 HA -3.1377 -0.5795 -1.1124 H 1 ALA1 0.1554 22 H -1.1195 1.4567 1.2584 H 2 GLY2 0.3240 23 HA1 0.3176 3.2200 0.5215 H 2 GLY2 0.1756 24 HA2 0.1991 2.6252 -1.1667 H 2 GLY2 0.1859 25 H 1.0854 0.3507 -1.5778 H 3 GLY3 0.3378 26 HA1 3.1836 -0.5339 0.4221 H 3 GLY3 0.2018 27 HA2 3.0051 -1.2002 -1.2476 H 3 GLY3 0.1792 @BOND 1 5 4 2 2 25 10 1 3 27 11 1 4 24 7 1 5 21 2 1 6 10 11 1 7 10 8 am 8 4 2 1 9 4 6 am 10 14 12 2 11 11 12 1 12 11 26 1 13 17 1 1 14 2 1 1 15 2 3 1 16 7 8 1 17 7 6 1 18 7 23 1 19 12 13 1 20 8 9 2 21 6 22 1 22 1 16 1 23 18 3 1 24 3 20 1 25 3 19 1 26 13 15 1