@MOLECULE l-lysyl-2-[(2-nitrophenyl)sulfanyl]-l-tryptophan 61 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.1693 1.5913 1.0280 S.3 2 UNK2 0.1094 2 O -1.2245 -4.3782 1.1504 O.2 1 LYS1 -0.5443 3 O -0.6904 -0.1606 -1.8579 O.3 2 UNK2 -0.5658 4 O 1.2946 -1.0433 -1.3732 O.2 2 UNK2 -0.5094 5 O 5.0293 -1.3752 1.5579 O.2 2 UNK2 -0.3690 6 O 2.9570 -1.9451 1.4515 O.2 2 UNK2 -0.4063 7 N -0.3821 -2.3822 0.6426 N.am 2 UNK2 -0.5754 8 N 1.1453 3.3220 0.3832 N.ar 2 UNK2 -0.3748 9 N -3.1753 -1.6082 1.4974 N.3 1 LYS1 -0.6644 10 NZ -6.1303 1.3196 -0.3678 N.3 1 LYS1 -0.6522 11 N 3.9453 -1.3857 1.0073 N.pl3 2 UNK2 0.6241 12 C 0.2398 -0.1269 1.4333 C.3 2 UNK2 -0.2903 13 C -0.4782 -0.9620 0.3490 C.3 2 UNK2 0.0426 14 C 0.3408 1.2848 1.0247 C.ar 2 UNK2 -0.0464 15 CA -2.9183 -2.7807 0.6354 C.3 1 LYS1 -0.0188 16 CB -3.1632 -2.4983 -0.8589 C.3 1 LYS1 -0.2963 17 C -0.7773 2.1468 0.7610 C.ar 2 UNK2 -0.0954 18 CG -4.6110 -2.0817 -1.1507 C.3 1 LYS1 -0.2690 19 C 1.4934 2.0293 0.8065 C.ar 2 UNK2 -0.0531 20 C -0.2422 3.4128 0.3631 C.ar 2 UNK2 0.1189 21 C -1.4545 -3.2244 0.8401 C.2 1 LYS1 0.5695 22 CD -4.7628 -0.5545 -1.1709 C.3 1 LYS1 -0.2880 23 C -2.1669 1.9771 0.8233 C.ar 2 UNK2 -0.0813 24 C 0.1903 -0.7485 -1.0078 C.2 2 UNK2 0.6112 25 C -1.0735 4.4911 0.0179 C.ar 2 UNK2 -0.2348 26 CE -6.1617 -0.1245 -0.6991 C.3 1 LYS1 -0.1112 27 C -2.9794 3.0369 0.4773 C.ar 2 UNK2 -0.1978 28 C -2.4364 4.2800 0.0766 C.ar 2 UNK2 -0.0942 29 C 3.4938 0.6092 -0.4223 C.ar 2 UNK2 -0.0877 30 C 3.8470 -0.7340 -0.3032 C.ar 2 UNK2 -0.0020 31 C 3.4232 1.1779 -1.6922 C.ar 2 UNK2 -0.1209 32 C 4.1288 -1.5177 -1.4222 C.ar 2 UNK2 -0.1077 33 C 3.7031 0.4059 -2.8194 C.ar 2 UNK2 -0.1269 34 C 4.0540 -0.9365 -2.6865 C.ar 2 UNK2 -0.1123 35 H -0.3196 0.0358 -2.7501 H 2 UNK2 0.3512 36 H 0.5614 -2.7302 0.8243 H 2 UNK2 0.3391 37 H 1.7801 4.0734 0.2281 H 2 UNK2 0.3206 38 H1 -3.2645 -1.8716 2.4664 H 1 LYS1 0.2591 39 H2 -3.9993 -1.0970 1.2139 H 1 LYS1 0.2708 40 HZ1 -7.0339 1.6589 -0.0826 H 1 LYS1 0.2476 41 HZ2 -5.8053 1.8735 -1.1441 H 1 LYS1 0.2486 42 H 1.2324 -0.5697 1.6718 H 2 UNK2 0.1891 43 H -0.3387 -0.2124 2.3847 H 2 UNK2 0.1854 44 H -1.5561 -0.6200 0.2912 H 2 UNK2 0.2186 45 HA -3.5548 -3.6596 0.9391 H 1 LYS1 0.1452 46 HB1 -2.9125 -3.4144 -1.4326 H 1 LYS1 0.1533 47 HB2 -2.4655 -1.7227 -1.2382 H 1 LYS1 0.1739 48 HG1 -5.2960 -2.5399 -0.4140 H 1 LYS1 0.1353 49 HG2 -4.9284 -2.4963 -2.1271 H 1 LYS1 0.1388 50 HD1 -4.5603 -0.1644 -2.1849 H 1 LYS1 0.1405 51 HD2 -3.9965 -0.0653 -0.5302 H 1 LYS1 0.1729 52 H -2.5874 1.0241 1.1478 H 2 UNK2 0.1687 53 H -0.6551 5.4443 -0.2813 H 2 UNK2 0.1547 54 HE1 -6.9228 -0.3786 -1.4654 H 1 LYS1 0.1070 55 HE2 -6.4448 -0.6695 0.2288 H 1 LYS1 0.1360 56 H -4.0635 2.9205 0.5136 H 2 UNK2 0.1667 57 H -3.1211 5.0857 -0.1858 H 2 UNK2 0.1453 58 H 3.1435 2.2249 -1.8203 H 2 UNK2 0.1623 59 H 4.3909 -2.5716 -1.3144 H 2 UNK2 0.1744 60 H 3.6440 0.8556 -3.8101 H 2 UNK2 0.1549 61 H 4.2626 -1.5374 -3.5718 H 2 UNK2 0.1604 @BOND 1 60 33 1 2 61 34 1 3 33 34 ar 4 33 31 ar 5 35 3 1 6 34 32 ar 7 50 22 1 8 49 18 1 9 3 24 1 10 58 31 1 11 31 29 ar 12 54 26 1 13 46 16 1 14 32 59 1 15 32 30 ar 16 4 24 2 17 47 16 1 18 22 18 1 19 22 26 1 20 22 51 1 21 18 16 1 22 18 48 1 23 41 10 1 24 24 13 1 25 16 15 1 26 26 10 1 27 26 55 1 28 29 30 ar 29 29 1 1 30 10 40 1 31 30 11 1 32 53 25 1 33 57 28 1 34 25 28 ar 35 25 20 ar 36 28 27 ar 37 37 8 1 38 44 13 1 39 13 7 1 40 13 12 1 41 20 8 ar 42 20 17 ar 43 8 19 ar 44 27 56 1 45 27 23 ar 46 15 21 1 47 15 45 1 48 15 9 1 49 7 36 1 50 7 21 am 51 17 23 ar 52 17 14 ar 53 19 14 ar 54 19 1 1 55 23 52 1 56 21 2 2 57 11 6 2 58 11 5 2 59 14 12 1 60 39 9 1 61 12 42 1 62 12 43 1 63 9 38 1