@MOLECULE bq123 86 89 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5375 0.8419 2.0476 O.2 1 PRO1111111111 -0.5243 2 O -3.0902 -1.2659 -1.3914 O.2 5 ASP5555555555 -0.5711 3 O -1.9827 2.4351 -1.8246 O.2 2 VAL2222222222 -0.5376 4 O 0.4584 -2.7983 1.3957 O.2 4 TRP4444444444 -0.5120 5 O 0.4804 1.0470 1.7683 O.2 3 LEU3333333333 -0.4967 6 OD1 -0.5404 -5.3243 -3.1809 O.3 5 ASP5555555555 -0.5712 7 OD2 -0.0431 -5.2946 -1.0110 O.2 5 ASP5555555555 -0.4872 8 N -3.4332 -1.9927 0.6979 N.am 1 PRO1111111111 -0.4773 9 N -4.1251 1.1845 -0.1097 N.am 2 VAL2222222222 -0.5870 10 N -0.3218 -1.9727 -0.5713 N.am 5 ASP5555555555 -0.6009 11 N -1.1760 2.6708 0.2761 N.am 3 LEU3333333333 -0.5896 12 N 1.2963 0.2432 -0.1874 N.am 4 TRP4444444444 -0.6235 13 NE1 5.3830 0.9676 -1.2275 N.ar 4 TRP4444444444 -0.3760 14 CA -4.5379 -1.0480 0.9121 C.3 1 PRO1111111111 0.0226 15 CB -5.1557 -1.4567 2.2638 C.3 1 PRO1111111111 -0.2709 16 CG -4.0320 -2.1929 3.0178 C.3 1 PRO1111111111 -0.2734 17 CD -3.0227 -2.6582 1.9487 C.3 1 PRO1111111111 -0.0635 18 C -3.9884 0.3907 1.0160 C.2 1 PRO1111111111 0.5360 19 C -2.7249 -1.9759 -0.4686 C.2 5 ASP5555555555 0.5255 20 CA -3.6249 2.5633 -0.0504 C.3 2 VAL2222222222 -0.0077 21 CA -1.4735 -2.8664 -0.5960 C.3 5 ASP5555555555 0.0355 22 CB -4.4952 3.5348 -0.8884 C.3 2 VAL2222222222 -0.0637 23 CA 0.1959 2.4470 -0.1844 C.3 3 LEU3333333333 0.0042 24 C -2.2045 2.5421 -0.6356 C.2 2 VAL2222222222 0.5436 25 CB -1.5451 -3.6101 -1.9415 C.3 5 ASP5555555555 -0.3652 26 CA 1.7398 -1.0024 0.4382 C.3 4 TRP4444444444 0.0370 27 CB 1.0933 3.6590 0.1067 C.3 3 LEU3333333333 -0.3022 28 CG 2.4934 3.4729 -0.5055 C.3 3 LEU3333333333 -0.0678 29 C 0.5653 -1.9979 0.4960 C.2 4 TRP4444444444 0.5625 30 CB 2.8869 -1.6442 -0.3726 C.3 4 TRP4444444444 -0.2801 31 C 0.6953 1.2170 0.5894 C.2 3 LEU3333333333 0.5394 32 CG1 -3.7798 4.8846 -1.0161 C.3 2 VAL2222222222 -0.4631 33 CG2 -5.8535 3.7314 -0.2169 C.3 2 VAL2222222222 -0.4505 34 CG 4.0119 -0.6964 -0.4990 C.ar 4 TRP4444444444 -0.0980 35 CG -0.6307 -4.7920 -1.9302 C.2 5 ASP5555555555 0.6431 36 CD1 2.4355 3.4631 -2.0374 C.3 3 LEU3333333333 -0.4550 37 CD2 3.4130 4.6021 -0.0255 C.3 3 LEU3333333333 -0.4506 38 CD2 5.1116 -0.5912 0.4192 C.ar 4 TRP4444444444 -0.0792 39 CD1 4.2033 0.2611 -1.4849 C.ar 4 TRP4444444444 -0.0592 40 CE2 5.9585 0.4547 -0.0659 C.ar 4 TRP4444444444 0.1049 41 CE3 5.4706 -1.2848 1.5802 C.ar 4 TRP4444444444 -0.0974 42 CZ2 7.1549 0.7962 0.5811 C.ar 4 TRP4444444444 -0.2194 43 CZ3 6.6527 -0.9499 2.2126 C.ar 4 TRP4444444444 -0.1942 44 CH2 7.4865 0.0758 1.7130 C.ar 4 TRP4444444444 -0.1072 45 HA -5.2694 -1.1311 0.0701 H 1 PRO1111111111 0.1667 46 HB1 -6.0320 -2.1071 2.1104 H 1 PRO1111111111 0.1434 47 HB2 -5.5083 -0.5783 2.8348 H 1 PRO1111111111 0.1654 48 HG1 -3.5402 -1.5031 3.7314 H 1 PRO1111111111 0.1671 49 HG2 -4.4206 -3.0369 3.6072 H 1 PRO1111111111 0.1436 50 HD1 -3.0559 -3.7602 1.8061 H 1 PRO1111111111 0.1421 51 HD2 -1.9784 -2.3735 2.2239 H 1 PRO1111111111 0.1684 52 HA -3.6202 2.9095 1.0207 H 2 VAL2222222222 0.1847 53 HA -1.3917 -3.6181 0.2442 H 5 ASP5555555555 0.2052 54 H -4.2014 0.7555 -1.0300 H 2 VAL2222222222 0.3409 55 HB -4.6386 3.1016 -1.9086 H 2 VAL2222222222 0.1528 56 HA 0.1849 2.2552 -1.2969 H 3 LEU3333333333 0.1860 57 HB1 -1.3006 -2.9257 -2.7888 H 5 ASP5555555555 0.2073 58 HB2 -2.5863 -3.9383 -2.1582 H 5 ASP5555555555 0.1956 59 HA 2.0642 -0.8023 1.5033 H 4 TRP4444444444 0.1996 60 H -0.3635 -1.1729 -1.1935 H 5 ASP5555555555 0.3298 61 HB1 1.1729 3.8208 1.1997 H 3 LEU3333333333 0.1614 62 HB2 0.6150 4.5734 -0.2955 H 3 LEU3333333333 0.1610 63 H -1.3406 2.5795 1.2779 H 3 LEU3333333333 0.3414 64 HG 2.9214 2.5014 -0.1529 H 3 LEU3333333333 0.1389 65 HB1 3.2170 -2.5786 0.1392 H 4 TRP4444444444 0.1785 66 HB2 2.5243 -1.9827 -1.3636 H 4 TRP4444444444 0.1621 67 HG11 -3.5312 5.3134 -0.0414 H 2 VAL2222222222 0.1465 68 HG12 -2.8476 4.7977 -1.5925 H 2 VAL2222222222 0.1624 69 HG13 -4.4074 5.6115 -1.5438 H 2 VAL2222222222 0.1476 70 HG21 -5.7539 4.2040 0.7664 H 2 VAL2222222222 0.1463 71 HG22 -6.3691 2.7756 -0.0689 H 2 VAL2222222222 0.1533 72 HG23 -6.5053 4.3697 -0.8213 H 2 VAL2222222222 0.1424 73 H 1.6370 0.4366 -1.1159 H 4 TRP4444444444 0.3168 74 HD11 1.8854 2.5984 -2.4237 H 3 LEU3333333333 0.1366 75 HD12 1.9350 4.3593 -2.4237 H 3 LEU3333333333 0.1540 76 HD13 3.4396 3.4379 -2.4746 H 3 LEU3333333333 0.1372 77 HD21 3.5099 4.5995 1.0658 H 3 LEU3333333333 0.1491 78 HD22 4.4224 4.4947 -0.4408 H 3 LEU3333333333 0.1399 79 HD23 3.0373 5.5842 -0.3238 H 3 LEU3333333333 0.1451 80 HD1 3.6096 0.4865 -2.3511 H 4 TRP4444444444 0.1626 81 HE1 5.7438 1.7139 -1.7718 H 4 TRP4444444444 0.3123 82 HE3 4.8255 -2.0728 1.9649 H 4 TRP4444444444 0.1603 83 HZ2 7.7936 1.5848 0.2012 H 4 TRP4444444444 0.1563 84 HD1 0.0354 -6.1257 -3.2257 H 5 ASP5555555555 0.3552 85 HZ3 6.9593 -1.4836 3.1096 H 4 TRP4444444444 0.1538 86 HH2 8.4127 0.2998 2.2407 H 4 TRP4444444444 0.1488 @BOND 1 1 18 2 2 2 19 2 3 3 24 2 4 4 29 2 5 5 31 2 6 6 35 1 7 6 84 1 8 7 35 2 9 8 14 1 10 8 17 1 11 8 19 am 12 9 18 am 13 9 20 1 14 9 54 1 15 10 21 1 16 10 29 am 17 10 60 1 18 11 23 1 19 11 24 am 20 11 63 1 21 12 26 1 22 12 31 am 23 12 73 1 24 13 39 ar 25 13 40 ar 26 13 81 1 27 14 15 1 28 14 18 1 29 14 45 1 30 15 16 1 31 15 46 1 32 15 47 1 33 16 17 1 34 16 48 1 35 16 49 1 36 17 50 1 37 17 51 1 38 19 21 1 39 20 22 1 40 20 24 1 41 20 52 1 42 21 25 1 43 21 53 1 44 22 32 1 45 22 33 1 46 22 55 1 47 23 27 1 48 23 31 1 49 23 56 1 50 25 35 1 51 25 57 1 52 25 58 1 53 26 29 1 54 26 30 1 55 26 59 1 56 27 28 1 57 27 61 1 58 27 62 1 59 28 36 1 60 28 37 1 61 28 64 1 62 30 34 1 63 30 65 1 64 30 66 1 65 32 67 1 66 32 68 1 67 32 69 1 68 33 70 1 69 33 71 1 70 33 72 1 71 34 38 ar 72 34 39 ar 73 36 74 1 74 36 75 1 75 36 76 1 76 37 77 1 77 37 78 1 78 37 79 1 79 38 40 ar 80 38 41 ar 81 39 80 1 82 40 42 ar 83 41 43 ar 84 41 82 1 85 42 44 ar 86 42 83 1 87 43 44 ar 88 43 85 1 89 44 86 1