diff --git a/kinomodel/data/docked.mol2 b/kinomodel/data/docked.mol2 index f66ef87..6b9c6ac 100644 --- a/kinomodel/data/docked.mol2 +++ b/kinomodel/data/docked.mol2 @@ -5,74 +5,74 @@ SMALL USER_CHARGES @ATOM - 1 C1 34.4536 -1.9071 49.5795 C.ar 1 <0> 0.4239 - 2 N1 35.4290 -2.5896 48.9389 N.ar 1 <0> -0.6705 - 3 C2 36.6100 -1.9492 48.7882 C.ar 1 <0> 0.4070 - 4 C3 36.8602 -0.6653 49.2453 C.ar 1 <0> -0.2527 - 5 C4 35.8322 0.0044 49.8995 C.ar 1 <0> -0.0582 - 6 C5 34.6028 -0.6214 50.0739 C.ar 1 <0> -0.2756 - 7 C6 33.5170 0.0482 50.7490 C.ar 1 <0> 0.5369 - 8 C7 33.3885 1.4215 50.7051 C.ar 1 <0> -0.4080 - 9 C8 32.3101 1.9424 51.3907 C.ar 1 <0> 0.4622 - 10 N2 31.4194 1.1903 52.0699 N.ar 1 <0> -0.7355 - 11 C9 31.6532 -0.1355 52.0372 C.ar 1 <0> 0.8855 - 12 N3 32.6646 -0.7638 51.4080 N.ar 1 <0> -0.7535 - 13 N4 30.7424 -0.9527 52.7361 N.pl3 1 <0> -0.7180 - 14 C10 29.5871 -0.6656 53.4961 C.ar 1 <0> 0.1767 - 15 C11 29.2100 -1.4871 54.5586 C.ar 1 <0> -0.1447 - 16 C12 30.0132 -2.6921 54.9261 C.3 1 <0> -0.0513 - 17 C13 28.0657 -1.1892 55.2984 C.ar 1 <0> -0.0884 - 18 C14 27.2984 -0.0699 54.9758 C.ar 1 <0> -0.1657 - 19 C15 27.6755 0.7515 53.9133 C.ar 1 <0> 0.0838 - 20 C16 28.8198 0.4536 53.1735 C.ar 1 <0> -0.1920 - 21 N5 26.8954 1.8892 53.5860 N.am 1 <0> -0.4686 - 22 C17 27.1199 2.8142 52.5653 C.2 1 <0> 0.6818 - 23 O1 28.0622 2.7694 51.7773 O.2 1 <0> -0.5864 - 24 C18 26.1542 3.9006 52.5163 C.ar 1 <0> -0.1502 - 25 C19 24.8616 3.7067 53.0034 C.ar 1 <0> -0.0923 - 26 C20 23.9351 4.7484 52.9567 C.ar 1 <0> -0.1278 - 27 C21 24.3013 5.9840 52.4227 C.ar 1 <0> -0.0578 - 28 C22 25.5939 6.1777 51.9356 C.ar 1 <0> -0.1278 - 29 C23 26.5203 5.1360 51.9824 C.ar 1 <0> -0.0923 - 30 C24 23.3033 7.1045 52.3705 C.3 1 <0> 0.2164 - 31 N6 22.5636 7.2370 53.6242 N.3 1 <0> -0.7431 - 32 C25 21.2807 7.9156 53.4034 C.3 1 <0> 0.1735 - 33 C26 20.5055 8.0579 54.7177 C.3 1 <0> 0.1711 - 34 N7 21.3012 8.7802 55.7177 N.3 1 <0> -0.7393 - 35 C27 20.5616 8.9148 56.9711 C.3 1 <0> 0.1607 - 36 C28 22.5837 8.1012 55.9394 C.3 1 <0> 0.1711 - 37 C29 23.3594 7.9576 54.6254 C.3 1 <0> 0.1735 - 38 H1 33.5188 -2.4507 49.6826 H 1 <0> 0.0309 - 39 H2 37.3794 -2.5143 48.2723 H 1 <0> 0.0253 - 40 H3 37.8271 -0.1979 49.0977 H 1 <0> 0.1471 - 41 H4 36.0034 1.0128 50.2681 H 1 <0> 0.1502 - 42 H5 34.0806 2.0615 50.1721 H 1 <0> 0.1591 - 43 H6 32.1269 3.0114 51.4135 H 1 <0> 0.0276 - 44 H7 30.9602 -1.9439 52.6833 H 1 <0> 0.4519 - 45 H8 30.7810 -2.4263 55.6616 H 1 <0> 0.0436 - 46 H9 29.3767 -3.4770 55.3525 H 1 <0> 0.0436 - 47 H10 30.5057 -3.1230 54.0458 H 1 <0> 0.0436 - 48 H11 27.7637 -1.8228 56.1282 H 1 <0> 0.1354 - 49 H12 26.4086 0.1530 55.5593 H 1 <0> 0.1730 - 50 H13 29.1136 1.0944 52.3446 H 1 <0> 0.1593 - 51 H14 26.0742 2.0504 54.1639 H 1 <0> 0.3215 - 52 H15 24.5653 2.7482 53.4220 H 1 <0> 0.1471 - 53 H16 22.9302 4.5881 53.3382 H 1 <0> 0.1433 - 54 H17 25.8875 7.1369 51.5177 H 1 <0> 0.1433 - 55 H18 27.5247 5.2984 51.6001 H 1 <0> 0.1471 - 56 H19 23.8039 8.0584 52.1719 H 1 <0> 0.0422 - 57 H20 22.5757 6.9456 51.5677 H 1 <0> 0.0422 - 58 H21 21.4337 8.9070 52.9558 H 1 <0> 0.0379 - 59 H22 20.6690 7.3329 52.7039 H 1 <0> 0.0379 - 60 H23 19.5790 8.6083 54.5134 H 1 <0> 0.0376 - 61 H24 20.2198 7.0636 55.0876 H 1 <0> 0.0376 - 62 H25 21.1765 9.4516 57.6860 H 1 <0> 0.0320 - 63 H26 20.3280 7.9258 57.3518 H 1 <0> 0.0320 - 64 H27 19.6450 9.4646 56.7837 H 1 <0> 0.0320 - 65 H28 23.1954 8.6839 56.6388 H 1 <0> 0.0376 - 66 H29 22.4301 7.1100 56.3875 H 1 <0> 0.0376 - 67 H30 23.6466 8.9516 54.2561 H 1 <0> 0.0379 - 68 H31 24.2850 7.4061 54.8301 H 1 <0> 0.0379 + 1 C1 24.8202 1.6473 53.0649 C.ar 1 <0> 0.4239 + 2 N1 25.6147 2.3878 52.2599 N.ar 1 <0> -0.6705 + 3 C2 26.5681 1.7168 51.5755 C.ar 1 <0> 0.4070 + 4 C3 26.7635 0.3475 51.6578 C.ar 1 <0> -0.2527 + 5 C4 25.9264 -0.3800 52.4964 C.ar 1 <0> -0.0582 + 6 C5 24.9336 0.2748 53.2169 C.ar 1 <0> -0.2756 + 7 C6 24.0495 -0.4534 54.0951 C.ar 1 <0> 0.5369 + 8 C7 24.5413 -1.1778 55.1617 C.ar 1 <0> -0.4080 + 9 C8 23.5961 -1.8310 55.9262 C.ar 1 <0> 0.4622 + 10 N2 22.2707 -1.7873 55.6780 N.ar 1 <0> -0.7355 + 11 C9 21.9167 -1.0475 54.6100 C.ar 1 <0> 0.8855 + 12 N3 22.7384 -0.3662 53.7888 N.ar 1 <0> -0.7535 + 13 N4 20.5392 -0.9788 54.3205 N.pl3 1 <0> -0.7180 + 14 C10 19.8053 -0.3197 53.3098 C.ar 1 <0> 0.1767 + 15 C11 18.6019 -0.8481 52.8424 C.ar 1 <0> -0.1447 + 16 C12 18.0520 -2.1231 53.3942 C.3 1 <0> -0.0513 + 17 C13 17.8901 -0.1843 51.8433 C.ar 1 <0> -0.0884 + 18 C14 18.3816 1.0078 51.3114 C.ar 1 <0> -0.1657 + 19 C15 19.5850 1.5361 51.7787 C.ar 1 <0> 0.0838 + 20 C16 20.2969 0.8723 52.7779 C.ar 1 <0> -0.1920 + 21 N5 20.0841 2.7479 51.2378 N.am 1 <0> -0.4686 + 22 C17 19.5097 3.5396 50.2422 C.2 1 <0> 0.6818 + 23 O1 18.4497 3.2865 49.6736 O.2 1 <0> -0.5864 + 24 C18 20.2953 4.7074 49.8759 C.ar 1 <0> -0.1502 + 25 C19 21.1630 5.2830 50.8041 C.ar 1 <0> -0.0923 + 26 C20 21.9167 6.4030 50.4530 C.ar 1 <0> -0.1278 + 27 C21 21.8026 6.9475 49.1739 C.ar 1 <0> -0.0578 + 28 C22 20.9348 6.3719 48.2458 C.ar 1 <0> -0.1278 + 29 C23 20.1812 5.2519 48.5968 C.ar 1 <0> -0.0923 + 30 C24 22.6123 8.1543 48.7969 C.3 1 <0> 0.2164 + 31 N6 24.0034 8.0366 49.2298 N.3 1 <0> -0.7431 + 32 C25 24.6234 9.3611 49.3579 C.3 1 <0> 0.1735 + 33 C26 26.0830 9.2390 49.8088 C.3 1 <0> 0.1711 + 34 N7 26.8493 8.4031 48.8766 N.3 1 <0> -0.7393 + 35 C27 28.2409 8.2863 49.3076 C.3 1 <0> 0.1607 + 36 C28 26.2300 7.0782 48.7491 C.3 1 <0> 0.1711 + 37 C29 24.7700 7.1993 48.2991 C.3 1 <0> 0.1735 + 38 H1 24.0662 2.2179 53.5996 H 1 <0> 0.0309 + 39 H2 27.1942 2.3291 50.9349 H 1 <0> 0.0253 + 40 H3 27.5444 -0.1411 51.0863 H 1 <0> 0.1471 + 41 H4 26.0590 -1.4560 52.5784 H 1 <0> 0.1502 + 42 H5 25.5968 -1.2393 55.3958 H 1 <0> 0.1591 + 43 H6 23.8874 -2.4257 56.7855 H 1 <0> 0.0276 + 44 H7 19.9598 -1.5072 54.9668 H 1 <0> 0.4519 + 45 H8 17.4010 -1.9159 54.2511 H 1 <0> 0.0436 + 46 H9 17.4723 -2.6646 52.6368 H 1 <0> 0.0436 + 47 H10 18.8571 -2.7930 53.7199 H 1 <0> 0.0436 + 48 H11 16.9514 -0.5878 51.4727 H 1 <0> 0.1354 + 49 H12 17.8185 1.5168 50.5332 H 1 <0> 0.1730 + 50 H13 21.2357 1.2845 53.1420 H 1 <0> 0.1593 + 51 H14 20.9657 3.0798 51.6210 H 1 <0> 0.3215 + 52 H15 21.2602 4.8670 51.8036 H 1 <0> 0.1471 + 53 H16 22.5898 6.8450 51.1829 H 1 <0> 0.1433 + 54 H17 20.8395 6.7897 47.2472 H 1 <0> 0.1433 + 55 H18 19.5084 4.8115 47.8655 H 1 <0> 0.1471 + 56 H19 22.6080 8.2983 47.7110 H 1 <0> 0.0422 + 57 H20 22.1973 9.0623 49.2470 H 1 <0> 0.0422 + 58 H21 24.5753 9.9100 48.4075 H 1 <0> 0.0379 + 59 H22 24.0805 9.9536 50.1043 H 1 <0> 0.0379 + 60 H23 26.5172 10.2455 49.8467 H 1 <0> 0.0376 + 61 H24 26.1219 8.8280 50.8268 H 1 <0> 0.0376 + 62 H25 28.7773 7.6641 48.5988 H 1 <0> 0.0320 + 63 H26 28.2689 7.8340 50.2937 H 1 <0> 0.0320 + 64 H27 28.6846 9.2760 49.3424 H 1 <0> 0.0320 + 65 H28 26.7727 6.4858 48.0026 H 1 <0> 0.0376 + 66 H29 26.2789 6.5297 49.6997 H 1 <0> 0.0376 + 67 H30 24.7308 7.6088 47.2804 H 1 <0> 0.0379 + 68 H31 24.3359 6.1928 48.2626 H 1 <0> 0.0379 @BOND 1 1 6 ar 2 1 2 ar @@ -153,65 +153,65 @@ SMALL USER_CHARGES @ATOM - 1 Cl1 31.5461 -1.6023 50.0402 Cl 1 <0> -0.0862 - 2 C1 32.8637 -0.9269 50.9318 C.ar 1 <0> 0.0149 - 3 C2 34.0910 -1.5892 50.9036 C.ar 1 <0> -0.1207 - 4 C3 35.1778 -1.0742 51.6103 C.ar 1 <0> -0.1241 - 5 C4 35.0372 0.1031 52.3452 C.ar 1 <0> -0.1225 - 6 C5 33.8098 0.7653 52.3733 C.ar 1 <0> -0.0680 - 7 C6 33.6933 2.0248 53.1698 C.3 1 <0> -0.0578 - 8 C7 32.7231 0.2503 51.6666 C.ar 1 <0> 0.0557 - 9 N1 31.4814 0.9335 51.7041 N.am 1 <0> -0.4785 - 10 C8 30.2549 0.4521 52.1643 C.2 1 <0> 0.7246 - 11 O1 30.0736 -0.6754 52.6190 O.2 1 <0> -0.5892 - 12 C9 29.1752 1.3712 52.0315 C.2 1 <0> -0.3045 - 13 C10 28.9644 2.3663 51.1002 C.2 1 <0> 0.4008 - 14 N2 27.7999 3.0944 51.2480 N.2 1 <0> -0.6463 - 15 C11 27.1440 2.6395 52.2925 C.2 1 <0> 0.6609 - 16 S1 27.8698 1.3379 53.1434 S.3 1 <0> -0.0508 - 17 N3 25.9091 3.1510 52.7387 N.pl3 1 <0> -0.8347 - 18 C12 25.0745 4.1932 52.2659 C.ar 1 <0> 0.6999 - 19 C13 24.3068 4.8640 53.1959 C.ar 1 <0> -0.4476 - 20 C14 23.5079 5.8718 52.6953 C.ar 1 <0> 0.6859 - 21 N4 23.4547 6.2076 51.3897 N.ar 1 <0> -0.7651 - 22 C15 24.2502 5.4797 50.5829 C.ar 1 <0> 0.6975 - 23 N5 25.0708 4.4758 50.9467 N.ar 1 <0> -0.7121 - 24 C16 24.2188 5.8215 49.1319 C.3 1 <0> -0.1358 - 25 N6 22.7132 6.5767 53.6062 N.pl3 1 <0> -0.7566 - 26 C17 22.4059 7.9818 53.3105 C.3 1 <0> 0.1942 - 27 C18 22.0061 8.7240 54.5878 C.3 1 <0> 0.1719 - 28 N7 20.9115 8.0313 55.2788 N.3 1 <0> -0.7484 - 29 C19 21.3319 6.6729 55.6435 C.3 1 <0> 0.1719 - 30 C20 21.7104 5.8619 54.4017 C.3 1 <0> 0.1942 - 31 C21 20.5014 8.7780 56.4675 C.3 1 <0> 0.1732 - 32 C22 19.5871 9.9326 56.0756 C.3 1 <0> 0.1284 - 33 O2 18.4328 9.4148 55.4265 O.3 1 <0> -0.6058 - 34 H1 34.2178 -2.5073 50.3354 H 1 <0> 0.1482 - 35 H2 36.1335 -1.5894 51.5888 H 1 <0> 0.1381 - 36 H3 35.8898 0.4963 52.8922 H 1 <0> 0.1374 - 37 H4 33.9403 2.8913 52.5463 H 1 <0> 0.0510 - 38 H5 32.6768 2.1524 53.5608 H 1 <0> 0.0510 - 39 H6 34.3691 2.0101 54.0333 H 1 <0> 0.0510 - 40 H7 31.4849 1.8883 51.3539 H 1 <0> 0.3229 - 41 H8 29.6331 2.6067 50.2839 H 1 <0> 0.0447 - 42 H9 25.5460 2.6794 53.5625 H 1 <0> 0.4593 - 43 H10 24.3297 4.6155 54.2508 H 1 <0> 0.1545 - 44 H11 24.9731 6.5843 48.9025 H 1 <0> 0.0647 - 45 H12 24.4167 4.9388 48.5098 H 1 <0> 0.0647 - 46 H13 23.2343 6.2054 48.8339 H 1 <0> 0.0647 - 47 H14 23.2819 8.4764 52.8727 H 1 <0> 0.0525 - 48 H15 21.5911 8.0368 52.5762 H 1 <0> 0.0525 - 49 H16 22.8817 8.8320 55.2421 H 1 <0> 0.0402 - 50 H17 21.6863 9.7351 54.3068 H 1 <0> 0.0402 - 51 H18 22.1789 6.6952 56.3425 H 1 <0> 0.0402 - 52 H19 20.5091 6.1535 56.1501 H 1 <0> 0.0402 - 53 H20 22.1036 4.8886 54.7209 H 1 <0> 0.0525 - 54 H21 20.8163 5.6751 53.7919 H 1 <0> 0.0525 - 55 H22 21.3971 9.1548 56.9842 H 1 <0> 0.0481 - 56 H23 19.9683 8.1009 57.1511 H 1 <0> 0.0481 - 57 H24 20.0935 10.6064 55.3776 H 1 <0> 0.0292 - 58 H25 19.2706 10.5021 56.9555 H 1 <0> 0.0292 - 59 H26 17.8779 10.1765 55.1934 H 1 <0> 0.4034 + 1 Cl1 13.6445 -0.0735 50.5869 Cl 1 <0> -0.0862 + 2 C1 13.1715 1.2063 51.6478 C.ar 1 <0> 0.0149 + 3 C2 11.8770 1.7140 51.5371 C.ar 1 <0> -0.1207 + 4 C3 11.4587 2.7466 52.3764 C.ar 1 <0> -0.1241 + 5 C4 12.3350 3.2716 53.3263 C.ar 1 <0> -0.1225 + 6 C5 13.6295 2.7639 53.4369 C.ar 1 <0> -0.0680 + 7 C6 14.5428 3.3482 54.4657 C.3 1 <0> -0.0578 + 8 C7 14.0477 1.7312 52.5976 C.ar 1 <0> 0.0557 + 9 N1 15.3661 1.2248 52.7208 N.am 1 <0> -0.4785 + 10 C8 16.3678 1.2043 51.7490 C.2 1 <0> 0.7246 + 11 O1 16.2411 1.6396 50.6065 O.2 1 <0> -0.5892 + 12 C9 17.5807 0.5865 52.1677 C.2 1 <0> -0.3045 + 13 C10 18.7612 0.3905 51.4822 C.2 1 <0> 0.4008 + 14 N2 19.7654 -0.2509 52.1808 N.2 1 <0> -0.6463 + 15 C11 19.3297 -0.5329 53.3886 C.2 1 <0> 0.6609 + 16 S1 17.7216 -0.0560 53.7516 S.3 1 <0> -0.0508 + 17 N3 20.0931 -1.1890 54.3748 N.pl3 1 <0> -0.8347 + 18 C12 21.4830 -1.2282 54.6444 C.ar 1 <0> 0.6999 + 19 C13 22.3122 -0.5015 53.8146 C.ar 1 <0> -0.4476 + 20 C14 23.6585 -0.5659 54.1106 C.ar 1 <0> 0.6859 + 21 N4 24.1673 -1.2811 55.1353 N.ar 1 <0> -0.7651 + 22 C15 23.2567 -1.9463 55.8713 C.ar 1 <0> 0.6975 + 23 N5 21.9230 -1.9645 55.6859 N.ar 1 <0> -0.7121 + 24 C16 23.7812 -2.7486 57.0135 C.3 1 <0> -0.1358 + 25 N6 24.5336 0.1572 53.2924 N.pl3 1 <0> -0.7566 + 26 C17 24.3533 1.6119 53.2052 C.3 1 <0> 0.1942 + 27 C18 25.0010 2.1575 51.9305 C.3 1 <0> 0.1719 + 28 N7 26.4078 1.7479 51.8377 N.3 1 <0> -0.7484 + 29 C19 26.5009 0.2831 51.8153 C.3 1 <0> 0.1719 + 30 C20 25.9023 -0.3258 53.0857 C.3 1 <0> 0.1942 + 31 C21 27.0308 2.3199 50.6446 C.3 1 <0> 0.1732 + 32 C22 27.4204 3.7714 50.8975 C.3 1 <0> 0.1284 + 33 O2 28.0231 4.3046 49.7251 O.3 1 <0> -0.6058 + 34 H1 11.1813 1.3158 50.8027 H 1 <0> 0.1482 + 35 H2 10.4510 3.1424 52.2906 H 1 <0> 0.1381 + 36 H3 11.9995 4.0758 53.9756 H 1 <0> 0.1374 + 37 H4 14.4443 2.8045 55.4120 H 1 <0> 0.0510 + 38 H5 15.5886 3.2981 54.1398 H 1 <0> 0.0510 + 39 H6 14.3129 4.4057 54.6432 H 1 <0> 0.0510 + 40 H7 15.6113 0.8292 53.6251 H 1 <0> 0.3229 + 41 H8 18.9467 0.6981 50.4613 H 1 <0> 0.0447 + 42 H9 19.5366 -1.7439 55.0190 H 1 <0> 0.4593 + 43 H10 21.9308 0.0819 52.9843 H 1 <0> 0.1545 + 44 H11 23.8188 -2.1381 57.9241 H 1 <0> 0.0647 + 45 H12 23.1496 -3.6251 57.2084 H 1 <0> 0.0647 + 46 H13 24.7913 -3.1254 56.8055 H 1 <0> 0.0647 + 47 H14 23.2847 1.8604 53.1941 H 1 <0> 0.0525 + 48 H15 24.7979 2.0943 54.0858 H 1 <0> 0.0525 + 49 H16 24.4321 1.8207 51.0534 H 1 <0> 0.0402 + 50 H17 24.9344 3.2521 51.9577 H 1 <0> 0.0402 + 51 H18 25.9952 -0.1320 50.9330 H 1 <0> 0.0402 + 52 H19 27.5533 -0.0208 51.7568 H 1 <0> 0.0402 + 53 H20 25.9079 -1.4189 52.9909 H 1 <0> 0.0525 + 54 H21 26.5236 -0.0644 53.9527 H 1 <0> 0.0525 + 55 H22 26.3269 2.2518 49.8015 H 1 <0> 0.0481 + 56 H23 27.9281 1.7357 50.3925 H 1 <0> 0.0481 + 57 H24 28.1480 3.8396 51.7123 H 1 <0> 0.0292 + 58 H25 26.5442 4.3775 51.1498 H 1 <0> 0.0292 + 59 H26 28.2561 5.2255 49.9247 H 1 <0> 0.4034 @BOND 1 1 2 1 2 2 8 ar @@ -282,67 +282,67 @@ SMALL USER_CHARGES @ATOM - 1 C1 20.5058 8.8370 54.0595 C.3 1 <0> -0.1181 - 2 C2 21.5579 7.8164 53.9377 C.2 1 <0> 0.3159 - 3 N1 22.2095 7.3480 55.0510 N.2 1 <0> -0.6596 - 4 C3 23.0661 6.4637 54.5903 C.2 1 <0> 0.4175 - 5 N2 22.9923 6.3461 53.2301 N.pl3 1 <0> -0.1524 - 6 C4 22.0262 7.2097 52.7962 C.2 1 <0> -0.2386 - 7 C5 23.7553 5.5059 52.4401 C.ar 1 <0> 0.0639 - 8 C6 24.7084 4.6725 53.0257 C.ar 1 <0> -0.1818 - 9 C7 25.4769 3.8241 52.2287 C.ar 1 <0> 0.1030 - 10 C8 25.2926 3.8091 50.8462 C.ar 1 <0> -0.1557 - 11 C9 24.3396 4.6426 50.2606 C.ar 1 <0> -0.1092 - 12 C10 23.5710 5.4910 51.0576 C.ar 1 <0> -0.1500 - 13 C11 24.1426 4.6266 48.7826 C.3 1 <0> 0.6861 - 14 F1 24.9621 3.7495 48.1303 F 1 <0> -0.2339 - 15 F2 22.8769 4.2802 48.4031 F 1 <0> -0.2339 - 16 F3 24.3770 5.8424 48.2082 F 1 <0> -0.2339 - 17 N3 26.4303 2.9903 52.8141 N.am 1 <0> -0.4722 - 18 C12 27.2961 2.0721 52.1862 C.2 1 <0> 0.6899 - 19 O1 27.3245 1.8763 50.9731 O.2 1 <0> -0.5798 - 20 C13 28.1634 1.3068 53.0982 C.ar 1 <0> -0.1454 - 21 C14 27.7560 1.0679 54.4107 C.ar 1 <0> -0.1108 - 22 C15 28.5769 0.3433 55.2748 C.ar 1 <0> -0.1329 - 23 C16 29.8052 -0.1424 54.8264 C.ar 1 <0> -0.0217 - 24 C17 30.6643 -0.9154 55.7734 C.3 1 <0> -0.0600 - 25 C18 30.2126 0.0966 53.5139 C.ar 1 <0> 0.1372 - 26 C19 29.3917 0.8212 52.6498 C.ar 1 <0> -0.1005 - 27 N4 31.4529 -0.3876 53.0431 N.pl3 1 <0> -0.7290 - 28 C20 31.8959 -0.7915 51.7700 C.ar 1 <0> 0.8745 - 29 N5 30.9673 -1.3175 50.9488 N.ar 1 <0> -0.7309 - 30 C21 31.4263 -1.6939 49.7372 C.ar 1 <0> 0.4584 - 31 C22 32.7416 -1.5625 49.3409 C.ar 1 <0> -0.4005 - 32 C23 33.5939 -1.0088 50.2743 C.ar 1 <0> 0.5333 - 33 N6 33.2034 -0.6105 51.5029 N.ar 1 <0> -0.7375 - 34 C24 34.9944 -0.8158 49.9839 C.ar 1 <0> -0.2758 - 35 C25 35.8156 -1.8919 49.6660 C.ar 1 <0> -0.0612 - 36 C26 37.1611 -1.6748 49.3905 C.ar 1 <0> -0.2511 - 37 C27 37.6326 -0.3731 49.4457 C.ar 1 <0> 0.4055 - 38 N7 36.8655 0.6974 49.7508 N.ar 1 <0> -0.6648 - 39 C28 35.5630 0.4474 50.0128 C.ar 1 <0> 0.4246 - 40 H1 19.5319 8.3565 54.1943 H 1 <0> 0.0496 - 41 H2 20.6969 9.4955 54.9132 H 1 <0> 0.0496 - 42 H3 20.4685 9.4685 53.1655 H 1 <0> 0.0496 - 43 H4 23.7573 5.8865 55.1905 H 1 <0> 0.0706 - 44 H5 21.7635 7.3175 51.7522 H 1 <0> 0.1855 - 45 H6 24.8529 4.6818 54.1042 H 1 <0> 0.1788 - 46 H7 25.8912 3.1484 50.2229 H 1 <0> 0.1631 - 47 H8 22.8279 6.1388 50.5972 H 1 <0> 0.1578 - 48 H9 26.5119 3.0538 53.8354 H 1 <0> 0.3260 - 49 H10 26.8009 1.4417 54.7706 H 1 <0> 0.1367 - 50 H11 28.2504 0.1625 56.2955 H 1 <0> 0.1422 - 51 H12 30.4280 -1.9839 55.7139 H 1 <0> 0.0558 - 52 H13 31.7281 -0.7788 55.5443 H 1 <0> 0.0558 - 53 H14 30.5143 -0.5806 56.8071 H 1 <0> 0.0558 - 54 H15 29.7089 1.0080 51.6260 H 1 <0> 0.1590 - 55 H16 32.1612 -0.4575 53.7667 H 1 <0> 0.4525 - 56 H17 30.6826 -2.1184 49.0712 H 1 <0> 0.0307 - 57 H18 33.0687 -1.8777 48.3579 H 1 <0> 0.1608 - 58 H19 35.4211 -2.9043 49.6292 H 1 <0> 0.1476 - 59 H20 37.8206 -2.4980 49.1411 H 1 <0> 0.1474 - 60 H21 38.6745 -0.1508 49.2386 H 1 <0> 0.0259 - 61 H22 34.9762 1.3289 50.2550 H 1 <0> 0.0309 + 1 C1 29.4017 6.7199 47.5076 C.3 1 <0> -0.1181 + 2 C2 27.9742 6.6672 47.8577 C.2 1 <0> 0.3159 + 3 N1 27.0963 7.5940 47.3538 N.2 1 <0> -0.6596 + 4 C3 25.9293 7.2577 47.8568 C.2 1 <0> 0.4175 + 5 N2 26.0216 6.1564 48.6617 N.pl3 1 <0> -0.1524 + 6 C4 27.3308 5.7650 48.6717 C.2 1 <0> -0.2386 + 7 C5 24.9798 5.5504 49.3398 C.ar 1 <0> 0.0639 + 8 C6 25.2219 4.4271 50.1306 C.ar 1 <0> -0.1818 + 9 C7 24.1712 3.8168 50.8155 C.ar 1 <0> 0.1030 + 10 C8 22.8784 4.3297 50.7097 C.ar 1 <0> -0.1557 + 11 C9 22.6363 5.4530 49.9188 C.ar 1 <0> -0.1092 + 12 C10 23.6871 6.0633 49.2339 C.ar 1 <0> -0.1500 + 13 C11 21.2542 6.0012 49.8056 C.3 1 <0> 0.6861 + 14 F1 20.3277 5.3045 50.5284 F 1 <0> -0.2339 + 15 F2 21.1414 7.2933 50.2342 F 1 <0> -0.2339 + 16 F3 20.7922 6.0001 48.5212 F 1 <0> -0.2339 + 17 N3 24.4129 2.6931 51.6067 N.am 1 <0> -0.4722 + 18 C12 25.5859 2.3517 52.3098 C.2 1 <0> 0.6899 + 19 O1 26.6051 3.0388 52.3172 O.2 1 <0> -0.5798 + 20 C13 25.5340 1.0648 53.0244 C.ar 1 <0> -0.1454 + 21 C14 26.7095 0.3535 53.2652 C.ar 1 <0> -0.1108 + 22 C15 26.6610 -0.8653 53.9419 C.ar 1 <0> -0.1329 + 23 C16 25.4370 -1.3728 54.3778 C.ar 1 <0> -0.0217 + 24 C17 25.4145 -2.6805 55.1001 C.3 1 <0> -0.0600 + 25 C18 24.2615 -0.6614 54.1369 C.ar 1 <0> 0.1372 + 26 C19 24.3100 0.5573 53.4602 C.ar 1 <0> -0.1005 + 27 N4 23.0136 -1.1602 54.5710 N.pl3 1 <0> -0.7290 + 28 C20 21.7066 -1.0234 54.0680 C.ar 1 <0> 0.8745 + 29 N5 20.7303 -1.6502 54.7517 N.ar 1 <0> -0.7309 + 30 C21 19.4904 -1.4982 54.2419 C.ar 1 <0> 0.4584 + 31 C22 19.2126 -0.7626 53.1078 C.ar 1 <0> -0.4005 + 32 C23 20.3001 -0.1696 52.4996 C.ar 1 <0> 0.5333 + 33 N6 21.5656 -0.2794 52.9544 N.ar 1 <0> -0.7375 + 34 C24 20.1447 0.6276 51.3065 C.ar 1 <0> -0.2758 + 35 C25 21.1620 0.7110 50.3623 C.ar 1 <0> -0.0612 + 36 C26 20.9831 1.4867 49.2224 C.ar 1 <0> -0.2511 + 37 C27 19.7779 2.1543 49.0749 C.ar 1 <0> 0.4055 + 38 N7 18.7668 2.0977 49.9704 N.ar 1 <0> -0.6648 + 39 C28 18.9772 1.3339 51.0658 C.ar 1 <0> 0.4246 + 40 H1 29.5884 6.1271 46.6069 H 1 <0> 0.0496 + 41 H2 29.7218 7.7511 47.3254 H 1 <0> 0.0496 + 42 H3 30.0190 6.3287 48.3233 H 1 <0> 0.0496 + 43 H4 24.9947 7.7719 47.6742 H 1 <0> 0.0706 + 44 H5 27.6823 4.9115 49.2361 H 1 <0> 0.1855 + 45 H6 26.2300 4.0261 50.2155 H 1 <0> 0.1788 + 46 H7 22.0575 3.8550 51.2428 H 1 <0> 0.1631 + 47 H8 23.4944 6.9399 48.6189 H 1 <0> 0.1578 + 48 H9 23.6350 2.0284 51.6872 H 1 <0> 0.3260 + 49 H10 27.6687 0.7396 52.9300 H 1 <0> 0.1367 + 50 H11 27.5825 -1.4118 54.1246 H 1 <0> 0.1422 + 51 H12 25.5234 -2.5199 56.1787 H 1 <0> 0.0558 + 52 H13 24.4750 -3.2165 54.9190 H 1 <0> 0.0558 + 53 H14 26.2266 -3.3346 54.7596 H 1 <0> 0.0558 + 54 H15 23.3935 1.1126 53.2720 H 1 <0> 0.1590 + 55 H16 23.0743 -1.7274 55.4106 H 1 <0> 0.4525 + 56 H17 18.6997 -2.0010 54.7885 H 1 <0> 0.0307 + 57 H18 18.2017 -0.6658 52.7318 H 1 <0> 0.1608 + 58 H19 22.0988 0.1771 50.5014 H 1 <0> 0.1476 + 59 H20 21.7621 1.5675 48.4731 H 1 <0> 0.1474 + 60 H21 19.5887 2.7723 48.2029 H 1 <0> 0.0259 + 61 H22 18.1456 1.3115 51.7643 H 1 <0> 0.0309 @BOND 1 1 2 1 2 2 6 2 @@ -416,71 +416,71 @@ SMALL USER_CHARGES @ATOM - 1 C1 34.3691 -2.4806 50.4700 C.3 1 <0> 0.1175 - 2 O1 33.9670 -1.1728 50.0800 O.3 1 <0> -0.3385 - 3 C2 33.3282 -0.4210 51.0209 C.ar 1 <0> 0.1270 - 4 C3 31.9379 -0.4942 51.1070 C.ar 1 <0> -0.1667 - 5 C4 31.2573 0.2638 52.0598 C.ar 1 <0> 0.1806 - 6 C5 31.9670 1.0949 52.9266 C.ar 1 <0> -0.0174 - 7 Cl1 31.1627 2.0509 54.1198 Cl 1 <0> -0.0703 - 8 C6 33.3573 1.1681 52.8404 C.ar 1 <0> -0.0895 - 9 C7 34.0379 0.4102 51.8876 C.ar 1 <0> -0.0098 - 10 Cl2 35.7576 0.5192 51.8030 Cl 1 <0> -0.0629 - 11 N1 29.8526 0.1698 52.1218 N.pl3 1 <0> -0.6932 - 12 C8 28.9258 0.3062 53.1874 C.ar 1 <0> 0.2667 - 13 C9 29.0184 -0.5481 54.2768 C.ar 1 <0> -0.1798 - 14 C10 30.0154 -1.5679 54.3754 C.1 1 <0> 0.2439 - 15 N2 30.8253 -2.3962 54.4554 N.1 1 <0> -0.3592 - 16 C11 28.1000 -0.3865 55.2942 C.ar 1 <0> 0.4641 - 17 N3 27.1223 0.5484 55.2924 N.ar 1 <0> -0.6675 - 18 C12 27.0349 1.3760 54.2338 C.ar 1 <0> 0.4332 - 19 C13 27.9277 1.2889 53.1451 C.ar 1 <0> -0.1777 - 20 C14 26.0436 2.3526 54.1914 C.ar 1 <0> -0.2150 - 21 C15 25.9236 3.2278 53.1091 C.ar 1 <0> 0.1221 - 22 C16 26.8063 3.1363 52.0401 C.ar 1 <0> 0.0850 - 23 C17 27.8072 2.1692 52.0564 C.ar 1 <0> -0.1111 - 24 O2 26.7028 3.9815 50.9779 O.3 1 <0> -0.3287 - 25 C18 25.8713 3.5654 49.8959 C.3 1 <0> 0.1175 - 26 O3 24.9309 4.1719 53.1149 O.3 1 <0> -0.3290 - 27 C19 24.9476 5.1115 54.1814 C.3 1 <0> 0.1289 - 28 C20 23.7738 6.0683 54.0103 C.3 1 <0> -0.0894 - 29 C21 23.7040 7.1195 55.1101 C.3 1 <0> 0.1788 - 30 N4 22.5763 8.0336 54.9400 N.3 1 <0> -0.7382 - 31 C22 22.8239 9.3023 55.6360 C.3 1 <0> 0.1720 - 32 C23 21.6408 10.2606 55.4610 C.3 1 <0> 0.1688 - 33 N5 20.3967 9.6474 55.9416 N.3 1 <0> -0.7357 - 34 C24 19.2687 10.5615 55.7736 C.3 1 <0> 0.1591 - 35 C25 20.1483 8.3793 55.2450 C.3 1 <0> 0.1688 - 36 C26 21.3313 7.4205 55.4187 C.3 1 <0> 0.1720 - 37 H1 34.8659 -2.9750 49.6317 H 1 <0> 0.0461 - 38 H2 33.4923 -3.0557 50.7782 H 1 <0> 0.0461 - 39 H3 35.0649 -2.4033 51.3088 H 1 <0> 0.0461 - 40 H4 31.3894 -1.1437 50.4286 H 1 <0> 0.1591 - 41 H5 33.9115 1.8171 53.5152 H 1 <0> 0.1666 - 42 H6 29.4179 -0.0371 51.2268 H 1 <0> 0.4548 - 43 H7 28.1116 -1.0181 56.1782 H 1 <0> 0.0373 - 44 H8 25.3423 2.4395 55.0202 H 1 <0> 0.1659 - 45 H9 28.4864 2.1164 51.2082 H 1 <0> 0.1521 - 46 H10 25.8836 4.3336 49.1239 H 1 <0> 0.0432 - 47 H11 24.8588 3.4103 50.2663 H 1 <0> 0.0432 - 48 H12 26.2668 2.6325 49.4964 H 1 <0> 0.0432 - 49 H13 25.9023 5.6457 54.1548 H 1 <0> 0.0404 - 50 H14 24.8705 4.5651 55.1268 H 1 <0> 0.0404 - 51 H15 22.8418 5.4895 54.0029 H 1 <0> 0.0661 - 52 H16 23.8366 6.5478 53.0253 H 1 <0> 0.0661 - 53 H17 23.5791 6.6368 56.0843 H 1 <0> 0.0316 - 54 H18 24.6193 7.7192 55.1401 H 1 <0> 0.0316 - 55 H19 23.0069 9.1331 56.7059 H 1 <0> 0.0369 - 56 H20 23.7199 9.7821 55.2239 H 1 <0> 0.0369 - 57 H21 21.8491 11.1731 56.0327 H 1 <0> 0.0374 - 58 H22 21.5529 10.5499 54.4048 H 1 <0> 0.0374 - 59 H23 18.3679 10.0786 56.1376 H 1 <0> 0.0321 - 60 H24 19.1615 10.8011 54.7206 H 1 <0> 0.0321 - 61 H25 19.4595 11.4666 56.3409 H 1 <0> 0.0321 - 62 H26 19.2524 7.8994 55.6572 H 1 <0> 0.0374 - 63 H27 19.9649 8.5491 54.1752 H 1 <0> 0.0374 - 64 H28 21.4185 7.1298 56.4745 H 1 <0> 0.0369 - 65 H29 21.1231 6.5088 54.8458 H 1 <0> 0.0369 + 1 C1 26.3903 4.5935 54.8515 C.3 1 <0> 0.1175 + 2 O1 26.9042 3.2825 54.6477 O.3 1 <0> -0.3385 + 3 C2 26.5800 2.6722 53.4726 C.ar 1 <0> 0.1270 + 4 C3 25.4207 1.8986 53.4163 C.ar 1 <0> -0.1667 + 5 C4 25.0639 1.2622 52.2275 C.ar 1 <0> 0.1806 + 6 C5 25.8666 1.3992 51.0949 C.ar 1 <0> -0.0174 + 7 Cl1 25.4615 0.6268 49.6037 Cl 1 <0> -0.0703 + 8 C6 27.0260 2.1727 51.1513 C.ar 1 <0> -0.0895 + 9 C7 27.3827 2.8092 52.3401 C.ar 1 <0> -0.0098 + 10 Cl2 28.8215 3.7602 52.3820 Cl 1 <0> -0.0629 + 11 N1 23.8877 0.4865 52.2018 N.pl3 1 <0> -0.6932 + 12 C8 23.2098 -0.2654 53.1959 C.ar 1 <0> 0.2667 + 13 C9 23.9419 -0.8397 54.2251 C.ar 1 <0> -0.1798 + 14 C10 25.3614 -0.7058 54.3306 C.1 1 <0> 0.2439 + 15 N2 26.5143 -0.5969 54.4162 N.1 1 <0> -0.3592 + 16 C11 23.2492 -1.5642 55.1738 C.ar 1 <0> 0.4641 + 17 N3 21.9089 -1.7461 55.1599 N.ar 1 <0> -0.6675 + 18 C12 21.2010 -1.1876 54.1599 C.ar 1 <0> 0.4332 + 19 C13 21.8190 -0.4292 53.1436 C.ar 1 <0> -0.1777 + 20 C14 19.8193 -1.3499 54.1076 C.ar 1 <0> -0.2150 + 21 C15 19.0536 -0.7847 53.0847 C.ar 1 <0> 0.1221 + 22 C16 19.6690 -0.0390 52.0869 C.ar 1 <0> 0.0850 + 23 C17 21.0491 0.1394 52.1147 C.ar 1 <0> -0.1111 + 24 O2 18.9373 0.5183 51.0833 O.3 1 <0> -0.3287 + 25 C18 18.7386 -0.2692 49.9104 C.3 1 <0> 0.1175 + 26 O3 17.6968 -0.9735 53.0779 O.3 1 <0> -0.3290 + 27 C19 17.2380 -2.3169 53.0053 C.3 1 <0> 0.1289 + 28 C20 15.8952 -2.3383 52.2851 C.3 1 <0> -0.0894 + 29 C21 14.8314 -1.5111 52.9947 C.3 1 <0> 0.1788 + 30 N4 15.2047 -0.1030 53.1145 N.3 1 <0> -0.7382 + 31 C22 14.4829 0.5352 54.2221 C.3 1 <0> 0.1720 + 32 C23 14.8711 2.0126 54.3469 C.3 1 <0> 0.1688 + 33 N5 14.6160 2.7274 53.0904 N.3 1 <0> -0.7357 + 34 C24 14.9872 4.1359 53.2098 C.3 1 <0> 0.1591 + 35 C25 15.3385 2.0899 51.9828 C.3 1 <0> 0.1688 + 36 C26 14.9516 0.6122 51.8578 C.3 1 <0> 0.1720 + 37 H1 26.7202 4.9679 55.8237 H 1 <0> 0.0461 + 38 H2 25.2984 4.5684 54.8102 H 1 <0> 0.0461 + 39 H3 26.7677 5.2497 54.0637 H 1 <0> 0.0461 + 40 H4 24.7985 1.7949 54.3023 H 1 <0> 0.1591 + 41 H5 27.6533 2.2791 50.2688 H 1 <0> 0.1666 + 42 H6 23.4365 0.4599 51.2916 H 1 <0> 0.4548 + 43 H7 23.7556 -2.0416 56.0081 H 1 <0> 0.0373 + 44 H8 19.3192 -1.9313 54.8810 H 1 <0> 0.1659 + 45 H9 21.5086 0.7269 51.3228 H 1 <0> 0.1521 + 46 H10 18.1409 0.2992 49.1991 H 1 <0> 0.0432 + 47 H11 18.2312 -1.1931 50.1856 H 1 <0> 0.0432 + 48 H12 19.7123 -0.4956 49.4783 H 1 <0> 0.0432 + 49 H13 17.1481 -2.7057 54.0244 H 1 <0> 0.0404 + 50 H14 17.9814 -2.9089 52.4618 H 1 <0> 0.0404 + 51 H15 15.5519 -3.3772 52.2042 H 1 <0> 0.0661 + 52 H16 16.0301 -1.9862 51.2545 H 1 <0> 0.0661 + 53 H17 13.8922 -1.5454 52.4340 H 1 <0> 0.0316 + 54 H18 14.6424 -1.8942 54.0026 H 1 <0> 0.0316 + 55 H19 13.3966 0.4494 54.0832 H 1 <0> 0.0369 + 56 H20 14.7317 0.0328 55.1648 H 1 <0> 0.0369 + 57 H21 14.2765 2.4580 55.1539 H 1 <0> 0.0374 + 58 H22 15.9276 2.0936 54.6367 H 1 <0> 0.0374 + 59 H23 14.7866 4.6333 52.2666 H 1 <0> 0.0321 + 60 H24 16.0438 4.2042 53.4477 H 1 <0> 0.0321 + 61 H25 14.4002 4.5905 54.0011 H 1 <0> 0.0321 + 62 H26 15.0896 2.5922 51.0402 H 1 <0> 0.0374 + 63 H27 16.4248 2.1765 52.1221 H 1 <0> 0.0374 + 64 H28 13.8955 0.5308 51.5664 H 1 <0> 0.0369 + 65 H29 15.5473 0.1670 51.0516 H 1 <0> 0.0369 @BOND 1 1 2 1 2 2 3 1 @@ -557,72 +557,72 @@ SMALL USER_CHARGES @ATOM - 1 N1 33.3791 -1.4954 49.8752 N.2 1 <0> -0.4757 - 2 C1 34.0281 -2.1290 48.9485 C.2 1 <0> 0.3929 - 3 C2 35.4839 -2.0438 48.6816 C.2 1 <0> -0.2592 - 4 C3 36.1965 -1.2345 49.4738 C.2 1 <0> -0.1520 - 5 C4 35.5457 -0.5158 50.5037 C.2 1 <0> 0.4170 - 6 N2 34.1793 -0.6953 50.6345 N.pl3 1 <0> 0.0690 - 7 N3 36.0041 0.3299 51.4043 N.2 1 <0> -0.6481 - 8 C5 34.9074 0.7071 52.1364 C.2 1 <0> 0.3642 - 9 C6 33.7684 0.0878 51.6808 C.2 1 <0> -0.0943 - 10 C7 32.4305 0.2140 52.1709 C.1 1 <0> -0.0666 - 11 C8 31.3068 0.3200 52.5825 C.1 1 <0> -0.0835 - 12 C9 29.9680 0.4461 53.0726 C.ar 1 <0> 0.0114 - 13 C10 29.1377 1.4240 52.5247 C.ar 1 <0> -0.0418 - 14 C11 27.8292 1.5664 52.9863 C.ar 1 <0> -0.1632 - 15 C12 27.3509 0.7311 53.9958 C.ar 1 <0> -0.0904 - 16 C13 28.1812 -0.2467 54.5437 C.ar 1 <0> -0.1474 - 17 C14 29.4897 -0.3892 54.0821 C.ar 1 <0> -0.0170 - 18 C15 30.3511 -1.4477 54.6930 C.3 1 <0> -0.0666 - 19 C16 26.9514 2.5996 52.4104 C.2 1 <0> 0.6883 - 20 O1 27.0960 2.9775 51.2497 O.2 1 <0> -0.5819 - 21 N4 25.9537 3.0548 53.2738 N.am 1 <0> -0.4704 - 22 C17 24.9567 3.9937 53.0074 C.ar 1 <0> 0.0678 - 23 C18 24.0348 4.3316 53.9981 C.ar 1 <0> -0.1332 - 24 C19 23.0378 5.2702 53.7323 C.ar 1 <0> -0.1013 - 25 C20 22.9628 5.8710 52.4756 C.ar 1 <0> -0.0512 - 26 C21 23.8847 5.5331 51.4849 C.ar 1 <0> -0.1398 - 27 C22 24.8817 4.5944 51.7508 C.ar 1 <0> -0.1516 - 28 C23 23.8237 6.1630 50.1321 C.3 1 <0> 0.6854 - 29 F1 22.8064 7.0629 49.9949 F 1 <0> -0.2395 - 30 F2 24.9558 6.8492 49.7993 F 1 <0> -0.2395 - 31 F3 23.6421 5.2480 49.1368 F 1 <0> -0.2395 - 32 C24 21.8809 6.8783 52.2130 C.3 1 <0> 0.2180 - 33 N5 21.0280 7.0823 53.3823 N.3 1 <0> -0.7550 - 34 C25 19.7154 7.6063 52.9852 C.3 1 <0> 0.1761 - 35 C26 18.8211 7.8236 54.2107 C.3 1 <0> 0.1741 - 36 N6 19.4637 8.7278 55.1722 N.3 1 <0> -0.7442 - 37 C27 18.6108 8.9339 56.3410 C.3 1 <0> 0.1634 - 38 C28 20.7759 8.2035 55.5702 C.3 1 <0> 0.1741 - 39 C29 21.6706 7.9850 54.3452 C.3 1 <0> 0.1761 - 40 H1 33.4711 -2.8032 48.2777 H 1 <0> 0.0519 - 41 H2 35.9148 -2.6226 47.8763 H 1 <0> 0.1570 - 42 H3 37.2662 -1.1230 49.3361 H 1 <0> 0.1716 - 43 H4 34.9995 1.4064 52.9557 H 1 <0> 0.0559 - 44 H5 29.5045 2.0782 51.7357 H 1 <0> 0.1679 - 45 H6 26.3330 0.8338 54.3634 H 1 <0> 0.1365 - 46 H7 27.7981 -0.8921 55.3299 H 1 <0> 0.1420 - 47 H8 30.2460 -2.3871 54.1391 H 1 <0> 0.0565 - 48 H9 31.4066 -1.1513 54.6842 H 1 <0> 0.0565 - 49 H10 30.0764 -1.6246 55.7396 H 1 <0> 0.0565 - 50 H11 25.9090 2.6494 54.2054 H 1 <0> 0.3227 - 51 H12 24.0836 3.8699 54.9811 H 1 <0> 0.1829 - 52 H13 22.3243 5.5266 54.5109 H 1 <0> 0.1642 - 53 H14 25.5999 4.3317 50.9771 H 1 <0> 0.1437 - 54 H15 22.3133 7.8465 51.9379 H 1 <0> 0.0554 - 55 H16 21.2409 6.5603 51.3832 H 1 <0> 0.0554 - 56 H17 19.8208 8.5501 52.4331 H 1 <0> 0.0395 - 57 H18 19.2179 6.8921 52.3179 H 1 <0> 0.0395 - 58 H19 17.8720 8.2566 53.8721 H 1 <0> 0.0366 - 59 H20 18.5909 6.8555 54.6762 H 1 <0> 0.0366 - 60 H21 19.1140 9.6049 57.0293 H 1 <0> 0.0314 - 61 H22 18.4308 7.9772 56.8206 H 1 <0> 0.0314 - 62 H23 17.6700 9.3691 56.0200 H 1 <0> 0.0314 - 63 H24 21.2734 8.9178 56.2374 H 1 <0> 0.0366 - 64 H25 20.6697 7.2599 56.1227 H 1 <0> 0.0366 - 65 H26 21.9023 8.9531 53.8804 H 1 <0> 0.0395 - 66 H27 22.6191 7.5509 54.6842 H 1 <0> 0.0395 + 1 N1 13.0362 1.4095 53.8022 N.2 1 <0> -0.4757 + 2 C1 11.9776 1.4141 54.5511 C.2 1 <0> 0.3929 + 3 C2 11.0596 2.5582 54.7662 C.2 1 <0> -0.2592 + 4 C3 11.3523 3.6958 54.1254 C.2 1 <0> -0.1520 + 5 C4 12.4945 3.7539 53.2930 C.2 1 <0> 0.4170 + 6 N2 13.2598 2.6052 53.1880 N.pl3 1 <0> 0.0690 + 7 N3 12.9970 4.7303 52.5647 N.2 1 <0> -0.6481 + 8 C5 14.1154 4.2006 51.9733 C.2 1 <0> 0.3642 + 9 C6 14.2994 2.8896 52.3423 C.2 1 <0> -0.0943 + 10 C7 15.3406 1.9921 51.9469 C.1 1 <0> -0.0666 + 11 C8 16.2151 1.2381 51.6149 C.1 1 <0> -0.0835 + 12 C9 17.2568 0.3398 51.2195 C.ar 1 <0> 0.0114 + 13 C10 18.4169 0.2698 51.9910 C.ar 1 <0> -0.0418 + 14 C11 19.4462 -0.5978 51.6255 C.ar 1 <0> -0.1632 + 15 C12 19.3154 -1.3953 50.4886 C.ar 1 <0> -0.0904 + 16 C13 18.1553 -1.3253 49.7172 C.ar 1 <0> -0.1474 + 17 C14 17.1261 -0.4577 50.0827 C.ar 1 <0> -0.0170 + 18 C15 15.8975 -0.4089 49.2319 C.3 1 <0> -0.0666 + 19 C16 20.6728 -0.6718 52.4376 C.2 1 <0> 0.6883 + 20 O1 20.7791 -1.4885 53.3501 O.2 1 <0> -0.5819 + 21 N4 21.6751 0.2189 52.0501 N.am 1 <0> -0.4704 + 22 C17 22.9511 0.3591 52.5967 C.ar 1 <0> 0.0678 + 23 C18 23.3467 -0.4519 53.6604 C.ar 1 <0> -0.1332 + 24 C19 24.6223 -0.3121 54.2072 C.ar 1 <0> -0.1013 + 25 C20 25.5023 0.6387 53.6902 C.ar 1 <0> -0.0512 + 26 C21 25.1067 1.4497 52.6265 C.ar 1 <0> -0.1398 + 27 C22 23.8311 1.3099 52.0797 C.ar 1 <0> -0.1516 + 28 C23 26.0317 2.4746 52.0569 C.3 1 <0> 0.6854 + 29 F1 27.2479 2.5155 52.6754 F 1 <0> -0.2395 + 30 F2 26.3092 2.2827 50.7342 F 1 <0> -0.2395 + 31 F3 25.5301 3.7399 52.1478 F 1 <0> -0.2395 + 32 C24 26.8700 0.7708 54.2953 C.3 1 <0> 0.2180 + 33 N5 27.8446 -0.0986 53.6393 N.3 1 <0> -0.7550 + 34 C25 29.0413 -0.2631 54.4735 C.3 1 <0> 0.1761 + 35 C26 30.0628 -1.1779 53.7890 C.3 1 <0> 0.1741 + 36 N6 29.4695 -2.4846 53.4796 N.3 1 <0> -0.7442 + 37 C27 30.4440 -3.3553 52.8252 C.3 1 <0> 0.1634 + 38 C28 28.2740 -2.3192 52.6440 C.3 1 <0> 0.1741 + 39 C29 27.2521 -1.4055 53.3292 C.3 1 <0> 0.1761 + 40 H1 11.7083 0.4935 55.0939 H 1 <0> 0.0519 + 41 H2 10.2039 2.4423 55.4169 H 1 <0> 0.1570 + 42 H3 10.7249 4.5731 54.2362 H 1 <0> 0.1716 + 43 H4 14.7285 4.7953 51.3107 H 1 <0> 0.0559 + 44 H5 18.5246 0.8887 52.8800 H 1 <0> 0.1679 + 45 H6 20.1116 -2.0745 50.1944 H 1 <0> 0.1365 + 46 H7 18.0642 -1.9514 48.8334 H 1 <0> 0.1420 + 47 H8 15.1626 -1.1399 49.5867 H 1 <0> 0.0565 + 48 H9 15.4408 0.5875 49.2550 H 1 <0> 0.0565 + 49 H10 16.1341 -0.6291 48.1841 H 1 <0> 0.0565 + 50 H11 21.4885 0.8309 51.2596 H 1 <0> 0.3227 + 51 H12 22.6693 -1.1962 54.0714 H 1 <0> 0.1829 + 52 H13 24.9209 -0.9487 55.0359 H 1 <0> 0.1642 + 53 H14 23.5238 1.9431 51.2503 H 1 <0> 0.1437 + 54 H15 27.2299 1.8023 54.2146 H 1 <0> 0.0554 + 55 H16 26.8552 0.5139 55.3598 H 1 <0> 0.0554 + 56 H17 29.5041 0.7092 54.6912 H 1 <0> 0.0395 + 57 H18 28.7640 -0.7142 55.4341 H 1 <0> 0.0395 + 58 H19 30.3935 -0.6925 52.8626 H 1 <0> 0.0366 + 59 H20 30.9466 -1.2908 54.4318 H 1 <0> 0.0366 + 60 H21 29.9744 -4.3097 52.6111 H 1 <0> 0.0314 + 61 H22 31.2910 -3.4991 53.4882 H 1 <0> 0.0314 + 62 H23 30.7722 -2.8880 51.9025 H 1 <0> 0.0314 + 63 H24 28.5522 -1.8665 51.6846 H 1 <0> 0.0366 + 64 H25 27.8115 -3.2911 52.4247 H 1 <0> 0.0366 + 65 H26 26.3687 -1.2924 52.6861 H 1 <0> 0.0395 + 66 H27 26.9213 -1.8915 54.2550 H 1 <0> 0.0395 @BOND 1 1 6 1 2 1 2 2 @@ -701,61 +701,61 @@ SMALL USER_CHARGES @ATOM - 1 F1 22.8912 9.3789 56.2668 F 1 <0> -0.1246 - 2 C1 23.3608 8.2710 55.6755 C.ar 1 <0> 0.1198 - 3 C2 24.4127 7.5736 56.2696 C.ar 1 <0> -0.1425 - 4 C3 24.9131 6.4196 55.6666 C.ar 1 <0> -0.1030 - 5 C4 24.3616 5.9630 54.4695 C.ar 1 <0> 0.1325 - 6 C5 23.3097 6.6605 53.8754 C.ar 1 <0> -0.1447 - 7 C6 22.8094 7.8144 54.4784 C.ar 1 <0> -0.0037 - 8 Cl1 21.5113 8.6713 53.7405 Cl 1 <0> -0.0636 - 9 N1 24.8668 4.7967 53.8610 N.pl3 1 <0> -0.7351 - 10 C7 24.9548 4.3794 52.5096 C.ar 1 <0> 0.6901 - 11 N2 24.0027 4.8335 51.6729 N.ar 1 <0> -0.7486 - 12 C8 24.1259 4.4129 50.4037 C.ar 1 <0> 0.6625 - 13 N3 25.0825 3.6046 49.9036 N.ar 1 <0> -0.6985 - 14 C9 26.0177 3.1695 50.7660 C.ar 1 <0> 0.4302 - 15 C10 25.9955 3.5409 52.1202 C.ar 1 <0> -0.2747 - 16 C11 27.0443 2.3309 50.3387 C.ar 1 <0> -0.1846 - 17 C12 28.0256 1.8679 51.2203 C.ar 1 <0> 0.1036 - 18 O1 29.0097 1.0491 50.7539 O.3 1 <0> -0.3424 - 19 C13 28.7600 -0.3543 50.7982 C.3 1 <0> 0.1166 - 20 C14 27.9929 2.2424 52.5590 C.ar 1 <0> 0.0844 - 21 C15 26.9785 3.0796 53.0130 C.ar 1 <0> -0.1130 - 22 O2 28.9476 1.7966 53.4343 O.3 1 <0> -0.3395 - 23 C16 30.1105 2.6015 53.5773 C.3 1 <0> 0.1318 - 24 C17 31.0428 1.9415 54.5860 C.3 1 <0> -0.0914 - 25 C18 31.4806 0.5463 54.1603 C.3 1 <0> 0.1793 - 26 N4 32.1978 0.5488 52.8870 N.3 1 <0> -0.7372 - 27 C19 33.5819 1.0078 53.0687 C.3 1 <0> 0.1368 - 28 C20 34.3129 0.9906 51.7293 C.3 1 <0> 0.1271 - 29 O3 34.2931 -0.3228 51.1689 O.3 1 <0> -0.4158 - 30 C21 32.9514 -0.7647 50.9588 C.3 1 <0> 0.1271 - 31 C22 32.1867 -0.7891 52.2792 C.3 1 <0> 0.1368 - 32 H1 24.8420 7.9294 57.2016 H 1 <0> 0.1577 - 33 H2 25.7329 5.8839 56.1383 H 1 <0> 0.1604 - 34 H3 22.8817 6.3006 52.9422 H 1 <0> 0.1534 - 35 H4 25.2412 4.1215 54.5218 H 1 <0> 0.4325 - 36 H5 23.3755 4.7599 49.7038 H 1 <0> 0.0576 - 37 H6 27.0865 2.0267 49.2940 H 1 <0> 0.1703 - 38 H7 29.6248 -0.8814 50.3971 H 1 <0> 0.0469 - 39 H8 27.8700 -0.5752 50.2098 H 1 <0> 0.0469 - 40 H9 28.5990 -0.6436 51.8359 H 1 <0> 0.0469 - 41 H10 26.9687 3.3624 54.0630 H 1 <0> 0.1497 - 42 H11 29.8017 3.5961 53.9138 H 1 <0> 0.0453 - 43 H12 30.5941 2.6899 52.5993 H 1 <0> 0.0453 - 44 H13 30.5319 1.8807 55.5552 H 1 <0> 0.0638 - 45 H14 31.9170 2.5847 54.7479 H 1 <0> 0.0638 - 46 H15 32.1580 0.1205 54.9070 H 1 <0> 0.0328 - 47 H16 30.6199 -0.1224 54.0583 H 1 <0> 0.0328 - 48 H17 33.5949 2.0287 53.4671 H 1 <0> 0.0404 - 49 H18 34.1080 0.3577 53.7800 H 1 <0> 0.0404 - 50 H19 33.8717 1.6988 51.0172 H 1 <0> 0.0542 - 51 H20 35.3602 1.2750 51.8723 H 1 <0> 0.0542 - 52 H21 32.4634 -0.1162 50.2212 H 1 <0> 0.0542 - 53 H22 32.9951 -1.7736 50.5358 H 1 <0> 0.0542 - 54 H23 31.1567 -1.1114 52.0885 H 1 <0> 0.0404 - 55 H24 32.6516 -1.5178 52.9561 H 1 <0> 0.0404 + 1 F1 30.6404 -1.2690 53.3315 F 1 <0> -0.1246 + 2 C1 29.3098 -1.1050 53.3251 C.ar 1 <0> 0.1198 + 3 C2 28.6354 -1.0428 52.1056 C.ar 1 <0> -0.1425 + 4 C3 27.2513 -0.8717 52.0819 C.ar 1 <0> -0.1030 + 5 C4 26.5415 -0.7627 53.2777 C.ar 1 <0> 0.1325 + 6 C5 27.2159 -0.8248 54.4972 C.ar 1 <0> -0.1447 + 7 C6 28.6000 -0.9960 54.5209 C.ar 1 <0> -0.0037 + 8 Cl1 29.4270 -1.0716 56.0289 Cl 1 <0> -0.0636 + 9 N1 25.1431 -0.5907 53.2534 N.pl3 1 <0> -0.7351 + 10 C7 24.1127 -0.9727 54.1484 C.ar 1 <0> 0.6901 + 11 N2 24.4901 -1.6340 55.2587 N.ar 1 <0> -0.7486 + 12 C8 23.4815 -1.9756 56.0767 C.ar 1 <0> 0.6625 + 13 N3 22.1684 -1.7269 55.8972 N.ar 1 <0> -0.6985 + 14 C9 21.8261 -1.0646 54.7783 C.ar 1 <0> 0.4302 + 15 C10 22.7920 -0.6540 53.8451 C.ar 1 <0> -0.2747 + 16 C11 20.4932 -0.7637 54.5092 C.ar 1 <0> -0.1846 + 17 C12 20.1177 -0.0761 53.3514 C.ar 1 <0> 0.1036 + 18 O1 18.8003 0.1947 53.1332 O.3 1 <0> -0.3424 + 19 C13 18.0487 -0.7810 52.4142 C.3 1 <0> 0.1166 + 20 C14 21.0831 0.3250 52.4347 C.ar 1 <0> 0.0844 + 21 C15 22.4225 0.0378 52.6785 C.ar 1 <0> -0.1130 + 22 O2 20.7300 0.9995 51.2958 O.3 1 <0> -0.3395 + 23 C16 21.5591 0.8100 50.1568 C.3 1 <0> 0.1318 + 24 C17 20.7087 0.9589 48.9011 C.3 1 <0> -0.0914 + 25 C18 20.0555 2.3302 48.7897 C.3 1 <0> 0.1793 + 26 N4 21.0341 3.4147 48.7474 N.3 1 <0> -0.7372 + 27 C19 21.6438 3.5156 47.4142 C.3 1 <0> 0.1368 + 28 C20 22.6520 4.6608 47.3915 C.3 1 <0> 0.1271 + 29 O3 22.0159 5.8902 47.7426 O.3 1 <0> -0.4158 + 30 C21 21.4478 5.8123 49.0506 C.3 1 <0> 0.1271 + 31 C22 20.4111 4.6942 49.1142 C.3 1 <0> 0.1368 + 32 H1 29.1883 -1.1276 51.1747 H 1 <0> 0.1577 + 33 H2 26.7360 -0.8248 51.1260 H 1 <0> 0.1604 + 34 H3 26.6586 -0.7404 55.4278 H 1 <0> 0.1534 + 35 H4 24.8072 -0.0958 52.4319 H 1 <0> 0.4325 + 36 H5 23.7506 -2.5095 56.9800 H 1 <0> 0.0576 + 37 H6 19.7227 -1.0698 55.2153 H 1 <0> 0.1703 + 38 H7 17.0207 -0.4346 52.3150 H 1 <0> 0.0469 + 39 H8 18.0839 -1.7258 52.9556 H 1 <0> 0.0469 + 40 H9 18.4950 -0.9026 51.4280 H 1 <0> 0.0469 + 41 H10 23.1640 0.3592 51.9508 H 1 <0> 0.1497 + 42 H11 22.0056 -0.1874 50.2179 H 1 <0> 0.0453 + 43 H12 22.3564 1.5598 50.1790 H 1 <0> 0.0453 + 44 H13 19.9300 0.1861 48.9056 H 1 <0> 0.0638 + 45 H14 21.3270 0.7562 48.0174 H 1 <0> 0.0638 + 46 H15 19.4690 2.3936 47.8678 H 1 <0> 0.0328 + 47 H16 19.3854 2.5168 49.6350 H 1 <0> 0.0328 + 48 H17 22.1604 2.5828 47.1607 H 1 <0> 0.0404 + 49 H18 20.8712 3.6944 46.6550 H 1 <0> 0.0404 + 50 H19 23.4916 4.4757 48.0728 H 1 <0> 0.0542 + 51 H20 23.0635 4.7756 46.3836 H 1 <0> 0.0542 + 52 H21 22.2459 5.6657 49.7884 H 1 <0> 0.0542 + 53 H22 20.9709 6.7741 49.2647 H 1 <0> 0.0542 + 54 H23 20.0056 4.6418 50.1310 H 1 <0> 0.0404 + 55 H24 19.5845 4.9244 48.4294 H 1 <0> 0.0404 @BOND 1 1 2 1 2 2 7 ar @@ -822,58 +822,58 @@ SMALL USER_CHARGES @ATOM - 1 C1 18.8385 8.6744 56.0737 C.3 1 <0> 0.1145 - 2 O1 19.7930 8.1009 55.1906 O.3 1 <0> -0.4163 - 3 C2 20.0979 8.9759 54.1114 C.3 1 <0> 0.1162 - 4 C3 21.1178 8.3103 53.2077 C.3 1 <0> 0.1185 - 5 O2 22.2956 8.0383 53.9582 O.3 1 <0> -0.3112 - 6 C4 23.0296 6.9556 53.5767 C.ar 1 <0> 0.1485 - 7 C5 23.0294 6.5663 52.2340 C.ar 1 <0> -0.2538 - 8 C6 23.7732 6.2414 54.5095 C.ar 1 <0> 0.0850 - 9 O3 23.7829 6.6088 55.8203 O.3 1 <0> -0.3240 - 10 C7 25.0450 6.9555 56.3879 C.3 1 <0> 0.1260 - 11 C8 24.8259 7.9802 57.4824 C.3 1 <0> 0.1214 - 12 O4 24.2119 9.1348 56.9226 O.3 1 <0> -0.4247 - 13 C9 23.9824 10.1319 57.9084 C.3 1 <0> 0.1191 - 14 C10 24.5151 5.1389 54.0972 C.ar 1 <0> -0.1177 - 15 C11 24.5097 4.7539 52.7452 C.ar 1 <0> -0.2973 - 16 C12 23.7628 5.4673 51.7936 C.ar 1 <0> 0.4538 - 17 C13 25.2294 3.6623 52.2676 C.ar 1 <0> 0.7129 - 18 N1 25.2395 3.2750 50.9782 N.ar 1 <0> -0.7587 - 19 C14 24.4895 4.0314 50.1607 C.ar 1 <0> 0.6681 - 20 N2 23.7507 5.1079 50.4981 N.ar 1 <0> -0.7117 - 21 N3 26.0070 2.8938 53.1694 N.pl3 1 <0> -0.7622 - 22 C15 27.1892 2.1542 53.0081 C.ar 1 <0> 0.1633 - 23 C16 28.1291 2.5420 52.0531 C.ar 1 <0> -0.1307 - 24 C17 29.3040 1.8075 51.8925 C.ar 1 <0> -0.1099 - 25 C18 29.5390 0.6852 52.6868 C.ar 1 <0> -0.1286 - 26 C19 28.5991 0.2974 53.6417 C.ar 1 <0> 0.0475 - 27 C20 27.4242 1.0319 53.8023 C.ar 1 <0> -0.1581 - 28 C21 28.8403 -0.8524 54.4551 C.1 1 <0> -0.1266 - 29 C22 29.0435 -1.8211 55.1409 C.1 1 <0> -0.1340 - 30 H1 18.6289 7.9766 56.8881 H 1 <0> 0.0352 - 31 H2 17.9200 8.8966 55.5245 H 1 <0> 0.0352 - 32 H3 19.2469 9.6000 56.4861 H 1 <0> 0.0352 - 33 H4 19.1700 9.1867 53.5710 H 1 <0> 0.0455 - 34 H5 20.5020 9.9039 54.5264 H 1 <0> 0.0455 - 35 H6 21.3893 8.9623 52.3716 H 1 <0> 0.0610 - 36 H7 20.7290 7.3622 52.8246 H 1 <0> 0.0610 - 37 H8 22.4408 7.1382 51.5181 H 1 <0> 0.1678 - 38 H9 25.4984 6.0430 56.7833 H 1 <0> 0.0527 - 39 H10 25.6715 7.3680 55.5935 H 1 <0> 0.0527 - 40 H11 25.7742 8.2845 57.9362 H 1 <0> 0.0439 - 41 H12 24.1611 7.5778 58.2524 H 1 <0> 0.0439 - 42 H13 23.5120 10.9986 57.4413 H 1 <0> 0.0354 - 43 H14 24.9335 10.4157 58.3620 H 1 <0> 0.0354 - 44 H15 23.3196 9.7234 58.6726 H 1 <0> 0.0354 - 45 H16 25.0906 4.5920 54.8404 H 1 <0> 0.1460 - 46 H17 24.4754 3.7472 49.1155 H 1 <0> 0.0552 - 47 H18 25.6308 2.8795 54.1099 H 1 <0> 0.4478 - 48 H19 27.9562 3.4149 51.4288 H 1 <0> 0.1503 - 49 H20 30.0358 2.1095 51.1489 H 1 <0> 0.1380 - 50 H21 30.4596 0.1229 52.5496 H 1 <0> 0.1414 - 51 H22 26.6881 0.7329 54.5462 H 1 <0> 0.1383 - 52 H23 29.2235 -2.6775 55.7477 H 1 <0> 0.1679 + 1 C1 14.0865 0.2804 53.4017 C.3 1 <0> 0.1145 + 2 O1 15.3532 -0.2269 53.7992 O.3 1 <0> -0.4163 + 3 C2 16.3297 -0.0503 52.7801 C.3 1 <0> 0.1162 + 4 C3 17.6546 -0.6093 53.2621 C.3 1 <0> 0.1185 + 5 O2 18.6313 -0.4326 52.2427 O.3 1 <0> -0.3112 + 6 C4 19.9210 -0.2693 52.6507 C.ar 1 <0> 0.1485 + 7 C5 20.3458 -0.8730 53.8379 C.ar 1 <0> -0.2538 + 8 C6 20.8101 0.4894 51.8975 C.ar 1 <0> 0.0850 + 9 O3 20.4106 1.0831 50.7395 O.3 1 <0> -0.3240 + 10 C7 21.0952 0.7049 49.5463 C.3 1 <0> 0.1260 + 11 C8 20.5068 1.4712 48.3791 C.3 1 <0> 0.1214 + 12 O4 20.6675 2.8657 48.6095 O.3 1 <0> -0.4247 + 13 C9 20.1313 3.6348 47.5421 C.3 1 <0> 0.1191 + 14 C10 22.1223 0.6427 52.3337 C.ar 1 <0> -0.1177 + 15 C11 22.5417 0.0324 53.5286 C.ar 1 <0> -0.2973 + 16 C12 21.6532 -0.7364 54.2979 C.ar 1 <0> 0.4538 + 17 C13 23.8391 0.1459 54.0202 C.ar 1 <0> 0.7129 + 18 N1 24.2632 -0.4293 55.1613 N.ar 1 <0> -0.7587 + 19 C14 23.3273 -1.1392 55.8116 C.ar 1 <0> 0.6681 + 20 N2 22.0437 -1.3247 55.4421 N.ar 1 <0> -0.7117 + 21 N3 24.7922 0.9063 53.2979 N.pl3 1 <0> -0.7622 + 22 C15 26.1866 0.8038 53.1716 C.ar 1 <0> 0.1633 + 23 C16 26.9522 1.9483 52.9486 C.ar 1 <0> -0.1307 + 24 C17 28.3377 1.8470 52.8232 C.ar 1 <0> -0.1099 + 25 C18 28.9576 0.6012 52.9205 C.ar 1 <0> -0.1286 + 26 C19 28.1919 -0.5432 53.1434 C.ar 1 <0> 0.0475 + 27 C20 26.8064 -0.4420 53.2689 C.ar 1 <0> -0.1581 + 28 C21 28.8275 -1.8192 53.2431 C.1 1 <0> -0.1266 + 29 C22 29.3629 -2.8944 53.3275 C.1 1 <0> -0.1340 + 30 H1 13.3633 0.1282 54.2066 H 1 <0> 0.0352 + 31 H2 13.7545 -0.2346 52.4968 H 1 <0> 0.0352 + 32 H3 14.1803 1.3495 53.1965 H 1 <0> 0.0352 + 33 H4 15.9842 -0.5727 51.8828 H 1 <0> 0.0455 + 34 H5 16.4186 1.0200 52.5725 H 1 <0> 0.0455 + 35 H6 17.5764 -1.6795 53.4776 H 1 <0> 0.0610 + 36 H7 17.9922 -0.0770 54.1561 H 1 <0> 0.0610 + 37 H8 19.6350 -1.4635 54.4142 H 1 <0> 0.1678 + 38 H9 22.1553 0.9358 49.6790 H 1 <0> 0.0527 + 39 H10 20.9635 -0.3707 49.4070 H 1 <0> 0.0527 + 40 H11 19.4376 1.2650 48.2682 H 1 <0> 0.0439 + 41 H12 21.0297 1.2143 47.4533 H 1 <0> 0.0439 + 42 H13 20.2735 4.6953 47.7554 H 1 <0> 0.0354 + 43 H14 19.0691 3.4092 47.4335 H 1 <0> 0.0354 + 44 H15 20.6571 3.3729 46.6227 H 1 <0> 0.0354 + 45 H16 22.8039 1.2396 51.7321 H 1 <0> 0.1460 + 46 H17 23.6355 -1.6157 56.7343 H 1 <0> 0.0552 + 47 H18 24.3808 1.6699 52.7744 H 1 <0> 0.4478 + 48 H19 26.4795 2.9241 52.8711 H 1 <0> 0.1503 + 49 H20 28.9338 2.7382 52.6496 H 1 <0> 0.1380 + 50 H21 30.0386 0.5385 52.8205 H 1 <0> 0.1414 + 51 H22 26.2052 -1.3324 53.4428 H 1 <0> 0.1383 + 52 H23 29.8364 -3.8453 53.4025 H 1 <0> 0.1679 @BOND 1 1 2 1 2 2 3 1 @@ -936,65 +936,65 @@ SMALL USER_CHARGES @ATOM - 1 C1 27.6362 8.6545 60.6264 C.3 1 <0> 0.1473 - 2 N1 26.3721 9.2427 60.1848 N.3 1 <0> -0.7180 - 3 C2 25.9447 10.2904 61.1111 C.3 1 <0> 0.1473 - 4 C3 25.3437 8.2135 60.0689 C.3 1 <0> 0.1720 - 5 C4 25.4733 7.4453 58.7872 C.2 1 <0> -0.0527 - 6 C5 24.5068 7.3926 57.8597 C.2 1 <0> -0.2607 - 7 C6 24.6983 6.5992 56.6092 C.2 1 <0> 0.6712 - 8 O1 25.4040 5.5976 56.5929 O.2 1 <0> -0.6067 - 9 N2 23.9890 7.1570 55.5537 N.am 1 <0> -0.4623 - 10 C7 23.9261 6.6946 54.2374 C.ar 1 <0> 0.0484 - 11 C8 24.6308 5.5504 53.8767 C.ar 1 <0> -0.1381 - 12 C9 23.1685 7.3633 53.2823 C.ar 1 <0> 0.0702 - 13 O2 22.4664 8.4864 53.6054 O.3 1 <0> -0.3400 - 14 C10 21.0560 8.4427 53.4182 C.3 1 <0> 0.1044 - 15 H1 20.8555 8.2495 52.3612 H 1 <0> 0.0657 - 16 C11 20.4413 7.4352 54.3585 C.3 1 <0> -0.1209 - 17 C12 20.3805 8.2105 55.6594 C.3 1 <0> 0.1267 - 18 O3 20.2155 9.5921 55.3128 O.3 1 <0> -0.4176 - 19 C13 20.4535 9.7452 53.9029 C.3 1 <0> 0.1032 - 20 C14 23.1172 6.8869 51.9690 C.ar 1 <0> -0.1641 - 21 C15 23.8126 5.7445 51.5803 C.ar 1 <0> 0.4221 - 22 C16 24.5741 5.0778 52.5540 C.ar 1 <0> -0.2726 - 23 N3 23.7515 5.3013 50.3124 N.ar 1 <0> -0.7108 - 24 C17 24.4561 4.1881 50.0249 C.ar 1 <0> 0.6641 - 25 N4 25.2155 3.4695 50.8674 N.ar 1 <0> -0.7469 - 26 C18 25.2548 3.9407 52.1281 C.ar 1 <0> 0.6934 - 27 N5 26.0449 3.2154 53.0542 N.pl3 1 <0> -0.7287 - 28 C19 27.2054 2.4394 52.9058 C.ar 1 <0> 0.1113 - 29 C20 27.4413 1.3656 53.7643 C.ar 1 <0> -0.0692 - 30 C21 28.5936 0.5938 53.6154 C.ar 1 <0> -0.0234 - 31 Cl1 28.8807 -0.7283 54.6801 Cl 1 <0> -0.0621 - 32 C22 29.5100 0.8958 52.6081 C.ar 1 <0> 0.1385 - 33 F1 30.6230 0.1643 52.4537 F 1 <0> -0.1233 - 34 C23 29.2741 1.9696 51.7497 C.ar 1 <0> -0.1547 - 35 C24 28.1219 2.7415 51.8986 C.ar 1 <0> -0.1197 - 36 H2 27.9502 7.8725 59.9302 H 1 <0> 0.0362 - 37 H3 27.5215 8.2150 61.6210 H 1 <0> 0.0362 - 38 H4 28.4149 9.4207 60.6695 H 1 <0> 0.0362 - 39 H5 25.0072 10.7078 60.7598 H 1 <0> 0.0362 - 40 H6 26.7057 11.0630 61.1454 H 1 <0> 0.0362 - 41 H7 25.8123 9.8573 62.0969 H 1 <0> 0.0362 - 42 H8 25.4310 7.5195 60.9121 H 1 <0> 0.0435 - 43 H9 24.3600 8.6907 60.1420 H 1 <0> 0.0435 - 44 H10 26.4044 6.9026 58.6423 H 1 <0> 0.1647 - 45 H11 23.5721 7.9250 58.0024 H 1 <0> 0.1356 - 46 H12 23.4546 7.9978 55.7630 H 1 <0> 0.3313 - 47 H13 25.2199 5.0359 54.6330 H 1 <0> 0.1745 - 48 H14 19.4245 7.1935 54.0282 H 1 <0> 0.0656 - 49 H15 21.0099 6.5076 54.4646 H 1 <0> 0.0656 - 50 H16 19.5539 7.8899 56.2998 H 1 <0> 0.0519 - 51 H17 21.3144 8.1158 56.2237 H 1 <0> 0.0519 - 52 H18 19.4831 9.9304 53.4309 H 1 <0> 0.0634 - 53 H19 21.1033 10.6110 53.7473 H 1 <0> 0.0634 - 54 H20 22.5182 7.4235 51.2347 H 1 <0> 0.1698 - 55 H21 24.4027 3.8363 49.0017 H 1 <0> 0.0546 - 56 H22 25.6994 3.2716 54.0049 H 1 <0> 0.4370 - 57 H23 26.7241 1.1322 54.5483 H 1 <0> 0.1708 - 58 H24 29.9861 2.2037 50.9638 H 1 <0> 0.1562 - 59 H25 27.9476 3.5755 51.2235 H 1 <0> 0.1462 + 1 C1 21.7419 6.0403 46.2002 C.3 1 <0> 0.1473 + 2 N1 21.9832 4.8758 47.0513 N.3 1 <0> -0.7180 + 3 C2 21.2628 3.7106 46.5396 C.3 1 <0> 0.1473 + 4 C3 21.5852 5.1581 48.4269 C.3 1 <0> 0.1720 + 5 C4 22.2381 4.2166 49.3949 C.2 1 <0> -0.0527 + 6 C5 21.5499 3.3985 50.2039 C.2 1 <0> -0.2607 + 7 C6 22.2642 2.4929 51.1522 C.2 1 <0> 0.6712 + 8 O1 23.4878 2.4744 51.2149 O.2 1 <0> -0.6067 + 9 N2 21.3633 1.7368 51.8906 N.am 1 <0> -0.4623 + 10 C7 21.6586 0.7860 52.8700 C.ar 1 <0> 0.0484 + 11 C8 22.9860 0.5186 53.1900 C.ar 1 <0> -0.1381 + 12 C9 20.6429 0.1028 53.5294 C.ar 1 <0> 0.0702 + 13 O2 19.3328 0.3434 53.2387 O.3 1 <0> -0.3400 + 14 C10 18.5642 -0.7561 52.7628 C.3 1 <0> 0.1044 + 15 H1 19.2123 -1.6352 52.7196 H 1 <0> 0.0657 + 16 C11 17.3347 -0.9357 53.6190 C.3 1 <0> -0.1209 + 17 C12 16.4053 0.1270 53.0675 C.3 1 <0> 0.1267 + 18 O3 16.7307 0.2844 51.6798 O.3 1 <0> -0.4176 + 19 C13 17.9697 -0.3965 51.4168 C.3 1 <0> 0.1032 + 20 C14 20.9564 -0.8463 54.5068 C.ar 1 <0> -0.1641 + 21 C15 22.2760 -1.1340 54.8468 C.ar 1 <0> 0.4221 + 22 C16 23.2929 -0.4373 54.1740 C.ar 1 <0> -0.2726 + 23 N3 22.5583 -2.0503 55.7894 N.ar 1 <0> -0.7108 + 24 C17 23.8629 -2.2649 56.0546 C.ar 1 <0> 0.6641 + 25 N4 24.9164 -1.6629 55.4796 N.ar 1 <0> -0.7469 + 26 C18 24.5985 -0.7518 54.5407 C.ar 1 <0> 0.6934 + 27 N5 25.6780 -0.0901 53.9046 N.pl3 1 <0> -0.7287 + 28 C19 26.9934 -0.4863 53.6148 C.ar 1 <0> 0.1113 + 29 C20 28.0138 0.4636 53.5674 C.ar 1 <0> -0.0692 + 30 C21 29.3208 0.0694 53.2812 C.ar 1 <0> -0.0234 + 31 Cl1 30.5753 1.2470 53.2209 Cl 1 <0> -0.0621 + 32 C22 29.6075 -1.2746 53.0424 C.ar 1 <0> 0.1385 + 33 F1 30.8585 -1.6686 52.7642 F 1 <0> -0.1233 + 34 C23 28.5871 -2.2245 53.0897 C.ar 1 <0> -0.1547 + 35 C24 27.2800 -1.8303 53.3759 C.ar 1 <0> -0.1197 + 36 H2 22.2828 6.9075 46.5879 H 1 <0> 0.0362 + 37 H3 20.6742 6.2745 46.1740 H 1 <0> 0.0362 + 38 H4 22.0820 5.8403 45.1806 H 1 <0> 0.0362 + 39 H5 21.4596 2.8640 47.1885 H 1 <0> 0.0362 + 40 H6 21.6083 3.4960 45.5338 H 1 <0> 0.0362 + 41 H7 20.2005 3.9301 46.5271 H 1 <0> 0.0362 + 42 H8 21.8684 6.1854 48.6809 H 1 <0> 0.0435 + 43 H9 20.4933 5.0962 48.4959 H 1 <0> 0.0435 + 44 H10 23.3248 4.2357 49.4276 H 1 <0> 0.1647 + 45 H11 20.4652 3.3812 50.1820 H 1 <0> 0.1356 + 46 H12 20.3765 1.8932 51.6960 H 1 <0> 0.3313 + 47 H13 23.7717 1.0599 52.6671 H 1 <0> 0.1745 + 48 H14 16.9028 -1.9275 53.4425 H 1 <0> 0.0656 + 49 H15 17.5059 -0.8088 54.6913 H 1 <0> 0.0656 + 50 H16 15.3509 -0.1444 53.1703 H 1 <0> 0.0519 + 51 H17 16.5657 1.0916 53.5608 H 1 <0> 0.0519 + 52 H18 17.7271 -1.2951 50.8403 H 1 <0> 0.0634 + 53 H19 18.6102 0.2566 50.8175 H 1 <0> 0.0634 + 54 H20 20.1476 -1.3712 55.0130 H 1 <0> 0.1698 + 55 H21 24.0836 -3.0043 56.8150 H 1 <0> 0.0546 + 56 H22 25.4497 0.8501 53.6040 H 1 <0> 0.4370 + 57 H23 27.7869 1.5110 53.7550 H 1 <0> 0.1708 + 58 H24 28.8102 -3.2713 52.9062 H 1 <0> 0.1562 + 59 H25 26.4927 -2.5790 53.4111 H 1 <0> 0.1462 @BOND 1 1 2 1 2 2 3 1 @@ -1065,72 +1065,72 @@ SMALL USER_CHARGES @ATOM - 1 C1 20.8801 13.6816 55.9177 C.3 1 <0> -0.3636 - 2 S1 21.9107 12.6335 56.9141 S.o2 1 <0> 1.3325 - 3 O1 21.8115 13.0887 58.2870 O.2 1 <0> -0.6501 - 4 O2 23.1972 12.5199 56.2553 O.2 1 <0> -0.6501 - 5 C2 21.1069 11.0652 56.8049 C.3 1 <0> -0.3271 - 6 C3 21.8277 9.9914 57.5972 C.3 1 <0> 0.1951 - 7 N1 21.1614 8.6994 57.5044 N.3 1 <0> -0.8219 - 8 C4 21.8653 7.7027 58.2636 C.3 1 <0> 0.1353 - 9 C5 23.0319 7.1807 57.5378 C.2 1 <0> 0.2532 - 10 C6 24.3311 6.9212 57.9075 C.2 1 <0> -0.2452 - 11 C7 24.9769 6.4229 56.7508 C.2 1 <0> -0.2410 - 12 C8 24.0261 6.4131 55.7569 C.2 1 <0> 0.2953 - 13 O3 22.8378 6.8736 56.2284 O.3 1 <0> -0.3587 - 14 C9 24.0332 6.0291 54.3668 C.ar 1 <0> -0.1305 - 15 C10 24.8869 5.0251 53.9205 C.ar 1 <0> -0.0775 - 16 C11 23.1857 6.6606 53.4633 C.ar 1 <0> -0.0804 - 17 C12 23.1937 6.2875 52.1161 C.ar 1 <0> -0.1797 - 18 C13 24.0379 5.2863 51.6421 C.ar 1 <0> 0.4388 - 19 C14 24.8891 4.6557 52.5642 C.ar 1 <0> -0.2904 - 20 N2 24.0318 4.9410 50.3427 N.ar 1 <0> -0.7061 - 21 C15 24.8816 3.9617 49.9718 C.ar 1 <0> 0.6678 - 22 N3 25.7371 3.2901 50.7591 N.ar 1 <0> -0.7549 - 23 C16 25.7177 3.6606 52.0533 C.ar 1 <0> 0.7094 - 24 N4 26.6046 2.9792 52.9236 N.pl3 1 <0> -0.7608 - 25 C17 27.8600 2.3846 52.7209 C.ar 1 <0> 0.1661 - 26 C18 28.7215 2.8893 51.7467 C.ar 1 <0> -0.1401 - 27 C19 29.9691 2.2988 51.5454 C.ar 1 <0> -0.1292 - 28 C20 30.3552 1.2036 52.3181 C.ar 1 <0> 0.0779 - 29 C21 29.4937 0.6989 53.2922 C.ar 1 <0> 0.0337 - 30 Cl1 29.9457 -0.6545 54.2618 Cl 1 <0> -0.0671 - 31 C22 28.2461 1.2894 53.4935 C.ar 1 <0> -0.1525 - 32 O4 31.5804 0.6473 52.1008 O.3 1 <0> -0.3219 - 33 C23 32.7158 1.4901 52.2847 C.3 1 <0> 0.1734 - 34 C24 33.9561 0.6989 52.0000 C.ar 1 <0> -0.0685 - 35 C25 34.5905 0.0026 53.0287 C.ar 1 <0> -0.1200 - 36 C26 35.7458 -0.7329 52.7640 C.ar 1 <0> -0.1096 - 37 C27 36.2667 -0.7719 51.4706 C.ar 1 <0> -0.1559 - 38 C28 35.6322 -0.0755 50.4419 C.ar 1 <0> 0.1207 - 39 F1 36.1319 -0.1126 49.1997 F 1 <0> -0.1410 - 40 C29 34.4769 0.6599 50.7067 C.ar 1 <0> -0.1414 - 41 H1 20.9480 13.3467 54.8814 H 1 <0> 0.1182 - 42 H2 19.8540 13.5999 56.2795 H 1 <0> 0.1182 - 43 H3 21.2387 14.7076 56.0124 H 1 <0> 0.1182 - 44 H4 20.0954 11.2122 57.1953 H 1 <0> 0.1161 - 45 H5 21.0420 10.8118 55.7424 H 1 <0> 0.1161 - 46 H6 22.8568 9.8581 57.2493 H 1 <0> 0.0531 - 47 H7 21.8541 10.2601 58.6576 H 1 <0> 0.0531 - 48 H8 20.2110 8.7855 57.8636 H 1 <0> 0.3657 - 49 H9 21.1616 6.8956 58.4949 H 1 <0> 0.0583 - 50 H10 22.1646 8.1556 59.2146 H 1 <0> 0.0583 - 51 H11 24.7621 7.0717 58.8870 H 1 <0> 0.1666 - 52 H12 26.0075 6.1105 56.6586 H 1 <0> 0.1609 - 53 H13 25.5467 4.5363 54.6347 H 1 <0> 0.1383 - 54 H14 22.5095 7.4480 53.7882 H 1 <0> 0.1533 - 55 H15 22.5208 6.7975 51.4293 H 1 <0> 0.1598 - 56 H16 24.8717 3.6882 48.9237 H 1 <0> 0.0570 - 57 H17 26.2592 2.9112 53.8736 H 1 <0> 0.4482 - 58 H18 28.4311 3.7431 51.1401 H 1 <0> 0.1479 - 59 H19 30.6355 2.6976 50.7852 H 1 <0> 0.1474 - 60 H20 27.5712 0.8997 54.2528 H 1 <0> 0.1554 - 61 H21 32.7119 1.8644 53.3118 H 1 <0> 0.0470 - 62 H22 32.6330 2.3456 51.6092 H 1 <0> 0.0470 - 63 H23 34.1922 0.0265 54.0396 H 1 <0> 0.1408 - 64 H24 36.2396 -1.2757 53.5648 H 1 <0> 0.1391 - 65 H25 37.1664 -1.3436 51.2636 H 1 <0> 0.1491 - 66 H26 33.9896 1.1995 49.8988 H 1 <0> 0.1525 + 1 C1 18.0570 4.8985 48.3146 C.3 1 <0> -0.3636 + 2 S1 19.5882 4.5555 47.4832 S.o2 1 <0> 1.3325 + 3 O1 19.9032 5.6954 46.6446 O.2 1 <0> -0.6501 + 4 O2 19.5019 3.2193 46.9271 O.2 1 <0> -0.6501 + 5 C2 20.7584 4.5166 48.8049 C.3 1 <0> -0.3271 + 6 C3 22.1671 4.2329 48.3196 C.3 1 <0> 0.1951 + 7 N1 23.1292 4.2017 49.4128 N.3 1 <0> -0.8219 + 8 C4 24.4534 3.9314 48.9243 C.3 1 <0> 0.1353 + 9 C5 25.3401 3.4335 49.9854 C.2 1 <0> 0.2532 + 10 C6 26.6312 3.7354 50.3513 C.2 1 <0> -0.2452 + 11 C7 26.9270 2.9125 51.4642 C.2 1 <0> -0.2410 + 12 C8 25.7955 2.1666 51.6992 C.2 1 <0> 0.2953 + 13 O3 24.8236 2.4781 50.8021 O.3 1 <0> -0.3587 + 14 C9 25.4435 1.1572 52.6673 C.ar 1 <0> -0.1305 + 15 C10 24.1810 0.5728 52.6442 C.ar 1 <0> -0.0775 + 16 C11 26.3650 0.7617 53.6304 C.ar 1 <0> -0.0804 + 17 C12 26.0224 -0.2168 54.5683 C.ar 1 <0> -0.1797 + 18 C13 24.7662 -0.8182 54.5685 C.ar 1 <0> 0.4388 + 19 C14 23.8442 -0.4104 53.5907 C.ar 1 <0> -0.2904 + 20 N2 24.4545 -1.7575 55.4786 N.ar 1 <0> -0.7061 + 21 C15 23.2161 -2.2860 55.4045 C.ar 1 <0> 0.6678 + 22 N3 22.2550 -1.9772 54.5191 N.ar 1 <0> -0.7549 + 23 C16 22.5999 -1.0337 53.6227 C.ar 1 <0> 0.7094 + 24 N4 21.6170 -0.6743 52.6672 N.pl3 1 <0> -0.7608 + 25 C17 20.2140 -0.6555 52.7128 C.ar 1 <0> 0.1661 + 26 C18 19.5488 -1.0465 53.8749 C.ar 1 <0> -0.1401 + 27 C19 18.1548 -1.0276 53.9204 C.ar 1 <0> -0.1292 + 28 C20 17.4260 -0.6180 52.8039 C.ar 1 <0> 0.0779 + 29 C21 18.0912 -0.2271 51.6418 C.ar 1 <0> 0.0337 + 30 Cl1 17.2147 0.2838 50.2465 Cl 1 <0> -0.0671 + 31 C22 19.4852 -0.2459 51.5963 C.ar 1 <0> -0.1525 + 32 O4 16.0649 -0.6081 52.8770 O.3 1 <0> -0.3219 + 33 C23 15.4762 0.2245 53.8736 C.3 1 <0> 0.1734 + 34 C24 14.1376 0.6890 53.3861 C.ar 1 <0> -0.0685 + 35 C25 12.9958 -0.0637 53.6604 C.ar 1 <0> -0.1200 + 36 C26 11.7499 0.3681 53.2055 C.ar 1 <0> -0.1096 + 37 C27 11.6458 1.5526 52.4764 C.ar 1 <0> -0.1559 + 38 C28 12.7877 2.3054 52.2021 C.ar 1 <0> 0.1207 + 39 F1 12.6884 3.4430 51.5018 F 1 <0> -0.1410 + 40 C29 14.0336 1.8735 52.6569 C.ar 1 <0> -0.1414 + 41 H1 17.8109 4.0455 48.9490 H 1 <0> 0.1182 + 42 H2 18.1865 5.7986 48.9174 H 1 <0> 0.1182 + 43 H3 17.2827 5.0507 47.5611 H 1 <0> 0.1182 + 44 H4 20.7113 5.4991 49.2840 H 1 <0> 0.1161 + 45 H5 20.4134 3.7600 49.5160 H 1 <0> 0.1161 + 46 H6 22.2269 3.2719 47.7994 H 1 <0> 0.0531 + 47 H7 22.4933 5.0186 47.6313 H 1 <0> 0.0531 + 48 H8 23.1249 5.1032 49.8893 H 1 <0> 0.3657 + 49 H9 24.8494 4.8573 48.4931 H 1 <0> 0.0583 + 50 H10 24.3679 3.2040 48.1102 H 1 <0> 0.0583 + 51 H11 27.2806 4.4574 49.8772 H 1 <0> 0.1666 + 52 H12 27.8516 2.8725 52.0225 H 1 <0> 0.1609 + 53 H13 23.4663 0.8885 51.8867 H 1 <0> 0.1383 + 54 H14 27.3579 1.2038 53.6686 H 1 <0> 0.1533 + 55 H15 26.7617 -0.5087 55.3118 H 1 <0> 0.1598 + 56 H16 22.9714 -3.0422 56.1404 H 1 <0> 0.0570 + 57 H17 22.0098 -0.3746 51.7828 H 1 <0> 0.4482 + 58 H18 20.1070 -1.3661 54.7510 H 1 <0> 0.1479 + 59 H19 17.6431 -1.3328 54.8293 H 1 <0> 0.1474 + 60 H20 20.0084 0.0589 50.6924 H 1 <0> 0.1554 + 61 H21 16.1435 1.0693 54.0636 H 1 <0> 0.0470 + 62 H22 15.3788 -0.3486 54.7995 H 1 <0> 0.0470 + 63 H23 13.0666 -0.9878 54.2281 H 1 <0> 0.1408 + 64 H24 10.8605 -0.2177 53.4196 H 1 <0> 0.1391 + 65 H25 10.6765 1.8893 52.1212 H 1 <0> 0.1491 + 66 H26 14.9177 2.4665 52.4382 H 1 <0> 0.1525 @BOND 1 1 2 1 2 2 3 2 @@ -1209,54 +1209,54 @@ SMALL USER_CHARGES @ATOM - 1 C1 36.9862 -0.9729 47.7930 C.3 1 <0> 0.0833 - 2 N1 36.1700 -0.4669 48.8730 N.am 1 <0> -0.5775 - 3 C2 35.1388 -1.2042 49.4330 C.2 1 <0> 0.5643 - 4 O1 34.8140 -2.3360 49.0837 O.2 1 <0> -0.5663 - 5 C3 34.3937 -0.5473 50.4931 C.ar 1 <0> 0.3916 - 6 C4 33.3436 -1.2011 51.1174 C.ar 1 <0> -0.2551 - 7 C5 32.6644 -0.5264 52.1258 C.ar 1 <0> 0.1458 - 8 C6 33.0507 0.7631 52.4741 C.ar 1 <0> -0.2950 - 9 C7 34.1139 1.3289 51.7892 C.ar 1 <0> 0.4218 - 10 N2 34.7978 0.7047 50.8042 N.ar 1 <0> -0.6336 - 11 O2 31.6136 -1.1330 52.7775 O.3 1 <0> -0.2400 - 12 C8 30.4923 -0.3871 52.9740 C.ar 1 <0> 0.0394 - 13 C9 29.8555 -0.3992 54.2150 C.ar 1 <0> -0.0979 - 14 C10 28.7061 0.3649 54.4165 C.ar 1 <0> -0.1661 - 15 C11 28.1934 1.1410 53.3771 C.ar 1 <0> 0.0898 - 16 C12 28.8302 1.1530 52.1361 C.ar 1 <0> -0.1661 - 17 C13 29.9796 0.3889 51.9345 C.ar 1 <0> -0.0979 - 18 N3 27.0416 1.9024 53.5777 N.am 1 <0> -0.4787 - 19 C14 26.3696 2.7471 52.6607 C.2 1 <0> 0.8008 - 20 O3 26.7217 2.9397 51.5014 O.2 1 <0> -0.6075 - 21 N4 25.2479 3.3261 53.2756 N.am 1 <0> -0.4811 - 22 C15 24.3129 4.2258 52.7114 C.ar 1 <0> 0.0878 - 23 C16 23.2508 4.7007 53.4808 C.ar 1 <0> -0.1218 - 24 C17 22.3285 5.5873 52.9249 C.ar 1 <0> -0.1070 - 25 C18 22.4684 5.9989 51.5995 C.ar 1 <0> 0.0354 - 26 Cl1 21.3080 7.0973 50.9465 Cl 1 <0> -0.0559 - 27 C19 23.5305 5.5239 50.8300 C.ar 1 <0> -0.1263 - 28 C20 24.4528 4.6374 51.3860 C.ar 1 <0> -0.1518 - 29 C21 23.7153 5.9410 49.4065 C.3 1 <0> 0.6917 - 30 F1 22.7587 6.8084 48.9651 F 1 <0> -0.2322 - 31 F2 24.9042 6.5692 49.1744 F 1 <0> -0.2322 - 32 F3 23.6816 4.8847 48.5448 F 1 <0> -0.2322 - 33 H1 36.5430 -0.7058 46.8301 H 1 <0> 0.0442 - 34 H2 37.0628 -2.0618 47.8553 H 1 <0> 0.0442 - 35 H3 37.9918 -0.5471 47.8477 H 1 <0> 0.0442 - 36 H4 36.3588 0.4624 49.2345 H 1 <0> 0.3124 - 37 H5 33.0564 -2.2084 50.8327 H 1 <0> 0.1634 - 38 H6 32.5394 1.3131 53.2564 H 1 <0> 0.1607 - 39 H7 34.4548 2.3317 52.0244 H 1 <0> 0.0321 - 40 H8 30.2507 -1.0012 55.0286 H 1 <0> 0.1559 - 41 H9 28.2173 0.3475 55.3874 H 1 <0> 0.1595 - 42 H10 28.4390 1.7537 51.3189 H 1 <0> 0.1595 - 43 H11 30.4713 0.4030 50.9656 H 1 <0> 0.1559 - 44 H12 26.6264 1.8425 54.5134 H 1 <0> 0.3172 - 45 H13 25.0878 3.0670 54.2458 H 1 <0> 0.3213 - 46 H14 23.1321 4.3872 54.5150 H 1 <0> 0.1896 - 47 H15 21.5065 5.9484 53.5375 H 1 <0> 0.1607 - 48 H16 25.2814 4.2678 50.7855 H 1 <0> 0.1498 + 1 C1 13.1045 -3.8541 53.8161 C.3 1 <0> 0.0833 + 2 N1 13.7032 -2.6072 53.3970 N.am 1 <0> -0.5775 + 3 C2 13.0053 -1.4100 53.4005 C.2 1 <0> 0.5643 + 4 O1 11.8350 -1.2798 53.7499 O.2 1 <0> -0.5663 + 5 C3 13.7378 -0.2484 52.9263 C.ar 1 <0> 0.3916 + 6 C4 14.7340 -0.3918 51.9739 C.ar 1 <0> -0.2551 + 7 C5 15.4034 0.7527 51.5552 C.ar 1 <0> 0.1458 + 8 C6 15.0609 1.9880 52.0939 C.ar 1 <0> -0.2950 + 9 C7 14.0500 2.0248 53.0407 C.ar 1 <0> 0.4218 + 10 N2 13.3772 0.9346 53.4723 N.ar 1 <0> -0.6336 + 11 O2 16.4014 0.6635 50.6102 O.3 1 <0> -0.2400 + 12 C8 17.6691 0.4662 51.0641 C.ar 1 <0> 0.0394 + 13 C9 18.7230 1.2113 50.5349 C.ar 1 <0> -0.0979 + 14 C10 20.0225 1.0090 50.9996 C.ar 1 <0> -0.1661 + 15 C11 20.2682 0.0617 51.9935 C.ar 1 <0> 0.0898 + 16 C12 19.2144 -0.6834 52.5227 C.ar 1 <0> -0.1661 + 17 C13 17.9148 -0.4812 52.0579 C.ar 1 <0> -0.0979 + 18 N3 21.5686 -0.1431 52.4558 N.am 1 <0> -0.4787 + 19 C14 22.7627 0.5011 52.0498 C.2 1 <0> 0.8008 + 20 O3 22.8278 1.3748 51.1910 O.2 1 <0> -0.6075 + 21 N4 23.8524 -0.0083 52.7741 N.am 1 <0> -0.4811 + 22 C15 25.2142 0.3624 52.6743 C.ar 1 <0> 0.0878 + 23 C16 25.6037 1.3480 51.7673 C.ar 1 <0> -0.1218 + 24 C17 26.9462 1.7134 51.6682 C.ar 1 <0> -0.1070 + 25 C18 27.8993 1.0932 52.4761 C.ar 1 <0> 0.0354 + 26 Cl1 29.5507 1.5722 52.3257 Cl 1 <0> -0.0559 + 27 C19 27.5098 0.1075 53.3830 C.ar 1 <0> -0.1263 + 28 C20 26.1673 -0.2578 53.4821 C.ar 1 <0> -0.1518 + 29 C21 28.5002 -0.5805 54.2663 C.3 1 <0> 0.6917 + 30 F1 29.7818 -0.1472 54.0876 F 1 <0> -0.2322 + 31 F2 28.2479 -0.4158 55.5971 F 1 <0> -0.2322 + 32 F3 28.5343 -1.9282 54.0611 F 1 <0> -0.2322 + 33 H1 12.6416 -4.3545 52.9616 H 1 <0> 0.0442 + 34 H2 12.3378 -3.6694 54.5734 H 1 <0> 0.0442 + 35 H3 13.8651 -4.5146 54.2411 H 1 <0> 0.0442 + 36 H4 14.6701 -2.6085 53.0889 H 1 <0> 0.3124 + 37 H5 14.9875 -1.3643 51.5639 H 1 <0> 0.1634 + 38 H6 15.5657 2.8970 51.7861 H 1 <0> 0.1607 + 39 H7 13.7446 2.9640 53.4900 H 1 <0> 0.0321 + 40 H8 18.5376 1.9511 49.7611 H 1 <0> 0.1559 + 41 H9 20.8365 1.5946 50.5797 H 1 <0> 0.1595 + 42 H10 19.3945 -1.4246 53.2970 H 1 <0> 0.1595 + 43 H11 17.0981 -1.0644 52.4746 H 1 <0> 0.1559 + 44 H12 21.6737 -0.8548 53.1866 H 1 <0> 0.3172 + 45 H13 23.6363 -0.7328 53.4541 H 1 <0> 0.3213 + 46 H14 24.8697 1.8385 51.1329 H 1 <0> 0.1896 + 47 H15 27.2337 2.4831 50.9567 H 1 <0> 0.1607 + 48 H16 25.8640 -1.0263 54.1902 H 1 <0> 0.1498 @BOND 1 1 2 1 2 2 3 am @@ -1315,62 +1315,62 @@ SMALL USER_CHARGES @ATOM - 1 C1 24.3939 8.2071 53.1772 C.3 1 <0> -0.1127 - 2 C2 23.4645 7.5370 54.1310 C.3 1 <0> 0.1568 - 3 N1 23.2481 6.1384 53.7623 N.3 1 <0> -0.7104 - 4 C3 22.3350 5.4962 54.7070 C.3 1 <0> 0.1568 - 5 C4 21.0267 6.1920 54.7088 C.3 1 <0> -0.1127 - 6 C5 24.4999 5.4320 53.7137 C.3 1 <0> 0.1474 - 7 C6 24.3200 3.9719 53.3334 C.3 1 <0> 0.0950 - 8 N2 25.5799 3.2656 53.2856 N.am 1 <0> -0.5864 - 9 C7 26.3417 3.1829 52.1309 C.2 1 <0> 0.7061 - 10 O1 26.0393 3.6859 51.0520 O.2 1 <0> -0.5968 - 11 C8 27.5566 2.4247 52.2355 C.2 1 <0> -0.2266 - 12 C9 28.7644 2.6096 51.5183 C.2 1 <0> -0.0393 - 13 C10 29.0248 3.6433 50.4942 C.3 1 <0> -0.0362 - 14 C11 29.6510 1.6484 51.9511 C.2 1 <0> -0.1489 - 15 N3 29.0189 0.8925 52.9036 N.pl3 1 <0> -0.1440 - 16 C12 27.7421 1.3562 53.0848 C.2 1 <0> -0.0366 - 17 C13 26.8347 0.7191 54.0593 C.3 1 <0> -0.0474 - 18 C14 31.0036 1.3157 51.6195 C.2 1 <0> 0.0395 - 19 C15 31.3948 0.1368 51.1322 C.2 1 <0> -0.1389 - 20 C16 30.4505 -1.0003 50.8687 C.2 1 <0> 0.7039 - 21 O2 29.2478 -1.0076 51.0555 O.2 1 <0> -0.5998 - 22 N4 31.2704 -2.0180 50.3708 N.am 1 <0> -0.4789 - 23 C17 32.7396 -0.2932 50.7644 C.ar 1 <0> -0.0868 - 24 C18 32.6070 -1.6081 50.3088 C.ar 1 <0> 0.0516 - 25 C19 33.9767 0.3223 50.7930 C.ar 1 <0> -0.1069 - 26 C20 35.0830 -0.4123 50.3529 C.ar 1 <0> 0.0909 - 27 F1 36.2987 0.1514 50.3654 F 1 <0> -0.1400 - 28 C21 34.9386 -1.7360 49.8960 C.ar 1 <0> -0.1273 - 29 C22 33.6855 -2.3510 49.8702 C.ar 1 <0> -0.1447 - 30 H1 24.5531 9.2541 53.4571 H 1 <0> 0.0387 - 31 H2 25.3596 7.6910 53.1456 H 1 <0> 0.0387 - 32 H3 23.9667 8.1885 52.1674 H 1 <0> 0.0387 - 33 H4 22.4909 8.0363 54.1325 H 1 <0> 0.0438 - 34 H5 23.8713 7.5548 55.1464 H 1 <0> 0.0438 - 35 H6 22.2380 4.4621 54.3875 H 1 <0> 0.0438 - 36 H7 22.8179 5.5392 55.6793 H 1 <0> 0.0438 - 37 H8 20.3278 5.7251 55.4112 H 1 <0> 0.0387 - 38 H9 21.1395 7.2518 54.9623 H 1 <0> 0.0387 - 39 H10 20.5898 6.1285 53.7050 H 1 <0> 0.0387 - 40 H11 25.1429 5.9547 52.9984 H 1 <0> 0.0318 - 41 H12 24.9507 5.5086 54.7080 H 1 <0> 0.0318 - 42 H13 23.6938 3.4624 54.0723 H 1 <0> 0.0571 - 43 H14 23.8487 3.8710 52.3504 H 1 <0> 0.0571 - 44 H15 25.9192 2.8137 54.1285 H 1 <0> 0.3094 - 45 H16 29.4307 4.5594 50.9518 H 1 <0> 0.0521 - 46 H17 29.7457 3.2980 49.7348 H 1 <0> 0.0521 - 47 H18 28.1091 3.9182 49.9448 H 1 <0> 0.0521 - 48 H19 29.4269 0.1110 53.3995 H 1 <0> 0.3019 - 49 H20 26.9268 1.1874 55.0529 H 1 <0> 0.0583 - 50 H21 25.7780 0.7930 53.7505 H 1 <0> 0.0583 - 51 H22 27.0434 -0.3582 54.1758 H 1 <0> 0.0583 - 52 H23 31.7652 2.0824 51.7467 H 1 <0> 0.1483 - 53 H24 30.9532 -2.9376 50.0877 H 1 <0> 0.3443 - 54 H25 34.1000 1.3409 51.1439 H 1 <0> 0.1535 - 55 H26 35.8150 -2.2841 49.5605 H 1 <0> 0.1522 - 56 H27 33.5727 -3.3699 49.5179 H 1 <0> 0.1470 + 1 C1 14.6270 2.7522 52.1978 C.3 1 <0> -0.1127 + 2 C2 14.2391 1.4689 51.5457 C.3 1 <0> 0.1568 + 3 N1 14.9046 0.3320 52.1808 N.3 1 <0> -0.7104 + 4 C3 14.5408 0.2515 53.5949 C.3 1 <0> 0.1568 + 5 C4 13.0757 0.0813 53.7381 C.3 1 <0> -0.1127 + 6 C5 16.3314 0.4388 52.0341 C.3 1 <0> 0.1474 + 7 C6 17.0290 -0.8974 52.2253 C.3 1 <0> 0.0950 + 8 N2 18.4623 -0.7860 52.0771 N.am 1 <0> -0.5864 + 9 C7 19.2316 0.0322 52.8891 C.2 1 <0> 0.7061 + 10 O1 18.7933 0.7326 53.7979 O.2 1 <0> -0.5968 + 11 C8 20.6382 0.0552 52.6016 C.2 1 <0> -0.2266 + 12 C9 21.7090 -0.3050 53.4565 C.2 1 <0> -0.0393 + 13 C10 21.5930 -0.7883 54.8487 C.3 1 <0> -0.0362 + 14 C11 22.8779 -0.1216 52.7514 C.2 1 <0> -0.1489 + 15 N3 22.5475 0.3358 51.5025 N.pl3 1 <0> -0.1440 + 16 C12 21.1854 0.4476 51.4000 C.2 1 <0> -0.0366 + 17 C13 20.5549 0.9217 50.1523 C.3 1 <0> -0.0474 + 18 C14 24.2656 -0.3044 53.0534 C.2 1 <0> 0.0395 + 19 C15 25.1805 0.6663 53.0229 C.2 1 <0> -0.1389 + 20 C16 24.8614 2.0886 52.6629 C.2 1 <0> 0.7039 + 21 O2 23.7712 2.5371 52.3600 O.2 1 <0> -0.5998 + 22 N4 26.0899 2.7500 52.7589 N.am 1 <0> -0.4789 + 23 C17 26.6074 0.5793 53.3144 C.ar 1 <0> -0.0868 + 24 C18 27.1108 1.8716 53.1389 C.ar 1 <0> 0.0516 + 25 C19 27.4403 -0.4572 53.6913 C.ar 1 <0> -0.1069 + 26 C20 28.7948 -0.1688 53.8895 C.ar 1 <0> 0.0909 + 27 F1 29.6329 -1.1482 54.2561 F 1 <0> -0.1400 + 28 C21 29.2916 1.1361 53.7101 C.ar 1 <0> -0.1273 + 29 C22 28.4439 2.1781 53.3291 C.ar 1 <0> -0.1447 + 30 H1 14.1264 3.6008 51.7191 H 1 <0> 0.0387 + 31 H2 14.3761 2.7396 53.2640 H 1 <0> 0.0387 + 32 H3 15.7093 2.9030 52.1063 H 1 <0> 0.0387 + 33 H4 14.5233 1.4745 50.4891 H 1 <0> 0.0438 + 34 H5 13.1597 1.3069 51.6195 H 1 <0> 0.0438 + 35 H6 15.0841 -0.5954 54.0052 H 1 <0> 0.0438 + 36 H7 14.8884 1.1722 54.0550 H 1 <0> 0.0438 + 37 H8 12.7828 0.0188 54.7917 H 1 <0> 0.0387 + 38 H9 12.5307 0.9025 53.2599 H 1 <0> 0.0387 + 39 H10 12.7776 -0.8535 53.2485 H 1 <0> 0.0387 + 40 H11 16.5279 0.8533 51.0402 H 1 <0> 0.0318 + 41 H12 16.6787 1.1550 52.7852 H 1 <0> 0.0318 + 42 H13 16.8391 -1.2834 53.2315 H 1 <0> 0.0571 + 43 H14 16.6796 -1.6374 51.4980 H 1 <0> 0.0571 + 44 H15 18.9223 -1.3266 51.3519 H 1 <0> 0.3094 + 45 H16 21.5082 -1.8861 54.8800 H 1 <0> 0.0521 + 46 H17 22.4653 -0.5002 55.4585 H 1 <0> 0.0521 + 47 H18 20.7103 -0.3674 55.3583 H 1 <0> 0.0521 + 48 H19 23.2038 0.5586 50.7657 H 1 <0> 0.3019 + 49 H20 20.3313 0.0807 49.4758 H 1 <0> 0.0583 + 50 H21 19.6098 1.4579 50.3442 H 1 <0> 0.0583 + 51 H22 21.2011 1.6295 49.6053 H 1 <0> 0.0583 + 52 H23 24.5974 -1.2958 53.3551 H 1 <0> 0.1483 + 53 H24 26.2377 3.7361 52.5797 H 1 <0> 0.3443 + 54 H25 27.0690 -1.4663 53.8313 H 1 <0> 0.1535 + 55 H26 30.3485 1.3322 53.8701 H 1 <0> 0.1522 + 56 H27 28.8249 3.1835 53.1915 H 1 <0> 0.1470 @BOND 1 1 2 1 2 2 3 1 @@ -1437,60 +1437,60 @@ SMALL USER_CHARGES @ATOM - 1 C1 22.1383 6.3114 50.9497 C.3 1 <0> -0.0840 - 2 C2 23.3259 5.5760 51.4790 C.ar 1 <0> 0.0260 - 3 C3 23.6808 5.6449 52.8262 C.ar 1 <0> -0.3576 - 4 S1 22.7498 6.5977 53.9613 S.o2 1 <0> 1.5264 - 5 O1 22.8830 7.9996 53.5957 O.2 1 <0> -0.6608 - 6 O2 21.4283 6.0015 54.0846 O.2 1 <0> -0.6608 - 7 N1 23.6179 6.3167 55.4049 N.pl3 1 <0> -1.0259 - 8 C4 24.7955 4.9466 53.2904 C.ar 1 <0> -0.0849 - 9 C5 25.5554 4.1795 52.4074 C.ar 1 <0> 0.1409 - 10 C6 25.2005 4.1106 51.0601 C.ar 1 <0> -0.0686 - 11 C7 24.0858 4.8089 50.5960 C.ar 1 <0> -0.1447 - 12 N2 26.6817 3.4740 52.8759 N.pl3 1 <0> -0.7377 - 13 C8 27.2972 2.2721 52.4640 C.ar 1 <0> 0.9115 - 14 N3 26.7350 1.6358 51.4188 N.ar 1 <0> -0.7692 - 15 C9 27.3492 0.4922 51.0511 C.ar 1 <0> 0.4759 - 16 C10 28.4697 -0.0124 51.6790 C.ar 1 <0> -0.4484 - 17 C11 28.9484 0.7338 52.7365 C.ar 1 <0> 0.7261 - 18 N4 28.3849 1.8852 53.1574 N.ar 1 <0> -0.8110 - 19 N5 30.1006 0.2503 53.4076 N.pl3 1 <0> -0.6665 - 20 C12 29.8297 -0.6482 54.5367 C.3 1 <0> 0.2076 - 21 C13 31.4435 0.3549 52.9543 C.ar 1 <0> 0.1409 - 22 C14 32.3777 1.0611 53.7760 C.ar 1 <0> -0.1609 - 23 C15 33.7358 1.2401 53.4467 C.ar 1 <0> -0.0505 - 24 C16 31.7790 -0.2427 51.7195 C.ar 1 <0> -0.2192 - 25 C17 33.1308 -0.0796 51.3649 C.ar 1 <0> 0.3735 - 26 C18 34.0342 0.6421 52.2289 C.ar 1 <0> -0.2208 - 27 N6 33.8044 -0.5033 50.2808 N.2 1 <0> -0.5274 - 28 N7 35.0639 -0.0637 50.4682 N.pl3 1 <0> 0.1508 - 29 C19 36.0601 -0.3554 49.4625 C.3 1 <0> 0.0267 - 30 C20 35.2596 0.6326 51.6252 C.2 1 <0> -0.1001 - 31 C21 36.5678 1.1960 52.0092 C.3 1 <0> -0.0310 - 32 H1 21.2471 5.6797 51.0150 H 1 <0> 0.0609 - 33 H2 21.9629 7.2310 51.5176 H 1 <0> 0.0609 - 34 H3 22.2916 6.6005 49.9045 H 1 <0> 0.0609 - 35 H4 24.1756 7.0892 55.7892 H 1 <0> 0.4465 - 36 H5 23.1819 5.7231 56.1210 H 1 <0> 0.4465 - 37 H6 25.0735 4.9994 54.3407 H 1 <0> 0.1597 - 38 H7 25.7856 3.5159 50.3634 H 1 <0> 0.1645 - 39 H8 23.8178 4.7486 49.5444 H 1 <0> 0.1406 - 40 H9 27.1409 3.9175 53.6665 H 1 <0> 0.4574 - 41 H10 26.9007 -0.0239 50.2088 H 1 <0> 0.0260 - 42 H11 28.9337 -0.9344 51.3512 H 1 <0> 0.1646 - 43 H12 29.7971 -1.6657 54.1675 H 1 <0> 0.0486 - 44 H13 28.8773 -0.3768 54.9754 H 1 <0> 0.0486 - 45 H14 30.6228 -0.5381 55.2659 H 1 <0> 0.0486 - 46 H15 32.0250 1.4887 54.7155 H 1 <0> 0.1410 - 47 H16 34.4291 1.7755 54.0801 H 1 <0> 0.1341 - 48 H17 31.0630 -0.7736 51.1051 H 1 <0> 0.1538 - 49 H18 36.0595 0.4613 48.7338 H 1 <0> 0.0652 - 50 H19 37.0449 -0.4424 49.9334 H 1 <0> 0.0652 - 51 H20 35.8171 -1.3034 48.9710 H 1 <0> 0.0652 - 52 H21 36.6870 2.2229 51.6259 H 1 <0> 0.0550 - 53 H22 36.6990 1.2305 53.1046 H 1 <0> 0.0550 - 54 H23 37.4082 0.5946 51.6213 H 1 <0> 0.0550 + 1 C1 17.2969 0.1504 49.7035 C.3 1 <0> -0.0840 + 2 C2 18.0707 -0.2193 50.9265 C.ar 1 <0> 0.0260 + 3 C3 19.1990 0.5019 51.3169 C.ar 1 <0> -0.3576 + 4 S1 19.7619 1.8759 50.3905 S.o2 1 <0> 1.5264 + 5 O1 20.2086 1.3969 49.0913 O.2 1 <0> -0.6608 + 6 O2 18.7580 2.9259 50.4717 O.2 1 <0> -0.6608 + 7 N1 21.1248 2.3448 51.3067 N.pl3 1 <0> -1.0259 + 8 C4 19.9007 0.1321 52.4643 C.ar 1 <0> -0.0849 + 9 C5 19.4740 -0.9591 53.2213 C.ar 1 <0> 0.1409 + 10 C6 18.3456 -1.6803 52.8309 C.ar 1 <0> -0.0686 + 11 C7 17.6440 -1.3104 51.6835 C.ar 1 <0> -0.1447 + 12 N2 20.1825 -1.3331 54.3806 N.pl3 1 <0> -0.7377 + 13 C8 21.5418 -1.2272 54.7470 C.ar 1 <0> 0.9115 + 14 N3 21.8759 -1.7017 55.9621 N.ar 1 <0> -0.7692 + 15 C9 23.1822 -1.5858 56.2791 C.ar 1 <0> 0.4759 + 16 C10 24.1276 -1.0282 55.4426 C.ar 1 <0> -0.4484 + 17 C11 23.6573 -0.5796 54.2253 C.ar 1 <0> 0.7261 + 18 N4 22.3661 -0.6638 53.8433 N.ar 1 <0> -0.8110 + 19 N5 24.5982 -0.0015 53.3351 N.pl3 1 <0> -0.6665 + 20 C12 24.0547 1.0287 52.4412 C.3 1 <0> 0.2076 + 21 C13 26.0107 -0.1459 53.3947 C.ar 1 <0> 0.1409 + 22 C14 26.8016 1.0357 53.5529 C.ar 1 <0> -0.1609 + 23 C15 28.2086 1.0360 53.6255 C.ar 1 <0> -0.0505 + 24 C16 26.5531 -1.4459 53.2933 C.ar 1 <0> -0.2192 + 25 C17 27.9581 -1.4759 53.3627 C.ar 1 <0> 0.3735 + 26 C18 28.7111 -0.2550 53.5230 C.ar 1 <0> -0.2208 + 27 N6 28.8113 -2.5137 53.3036 N.2 1 <0> -0.5274 + 28 N7 30.0329 -1.9583 53.4223 N.pl3 1 <0> 0.1508 + 29 C19 31.1943 -2.8181 53.3947 C.3 1 <0> 0.0267 + 30 C20 30.0323 -0.6006 53.5570 C.2 1 <0> -0.1001 + 31 C21 31.2694 0.1906 53.6987 C.3 1 <0> -0.0310 + 32 H1 16.5098 0.8659 49.9604 H 1 <0> 0.0609 + 33 H2 17.9505 0.5991 48.9481 H 1 <0> 0.0609 + 34 H3 16.8372 -0.7339 49.2496 H 1 <0> 0.0609 + 35 H4 22.0556 2.1703 50.9084 H 1 <0> 0.4465 + 36 H5 21.0627 3.2132 51.8518 H 1 <0> 0.4465 + 37 H6 20.7807 0.6935 52.7700 H 1 <0> 0.1597 + 38 H7 18.0044 -2.5322 53.4135 H 1 <0> 0.1645 + 39 H8 16.7661 -1.8790 51.3880 H 1 <0> 0.1406 + 40 H9 19.6003 -1.7648 55.0929 H 1 <0> 0.4574 + 41 H10 23.4569 -1.9676 57.2568 H 1 <0> 0.0260 + 42 H11 25.1677 -0.9554 55.7350 H 1 <0> 0.1646 + 43 H12 24.1448 1.9911 52.9293 H 1 <0> 0.0486 + 44 H13 23.0140 0.8030 52.2440 H 1 <0> 0.0486 + 45 H14 24.6211 1.0209 51.5181 H 1 <0> 0.0486 + 46 H15 26.2918 1.9975 53.6233 H 1 <0> 0.1410 + 47 H16 28.7912 1.9384 53.7468 H 1 <0> 0.1341 + 48 H17 25.9446 -2.3332 53.1721 H 1 <0> 0.1538 + 49 H18 31.5218 -2.9170 52.3550 H 1 <0> 0.0652 + 50 H19 31.9922 -2.3796 54.0032 H 1 <0> 0.0652 + 51 H20 30.9332 -3.7990 53.8058 H 1 <0> 0.0652 + 52 H21 31.6554 0.5055 52.7150 H 1 <0> 0.0550 + 53 H22 31.1127 1.1005 54.3034 H 1 <0> 0.0550 + 54 H23 32.0689 -0.3772 54.2055 H 1 <0> 0.0550 @BOND 1 1 2 1 2 2 11 ar @@ -1556,60 +1556,60 @@ SMALL USER_CHARGES @ATOM - 1 C1 23.1055 6.8117 48.2641 C.3 1 <0> 0.1518 - 2 N1 23.7835 5.9204 49.2052 N.3 1 <0> -0.7201 - 3 C2 23.2118 6.0628 50.5510 C.3 1 <0> 0.1633 - 4 C3 23.9461 5.1763 51.5590 C.3 1 <0> -0.0740 - 5 C4 23.9334 3.7075 51.1223 C.3 1 <0> -0.0736 - 6 C5 24.4579 3.5894 49.6873 C.3 1 <0> -0.0740 - 7 C6 23.7071 4.5287 48.7412 C.3 1 <0> 0.1633 - 8 C7 24.7514 2.8438 52.0783 C.3 1 <0> 0.1343 - 9 O1 26.0861 3.3158 52.0812 O.3 1 <0> -0.3395 - 10 C8 27.0737 2.3928 52.3221 C.ar 1 <0> 0.1218 - 11 C9 28.0658 2.1561 51.3771 C.ar 1 <0> 0.0738 - 12 C10 29.0567 1.2162 51.6429 C.ar 1 <0> -0.1103 - 13 O2 28.0780 2.8334 50.1963 O.3 1 <0> -0.3360 - 14 C11 28.8020 4.0622 50.1604 C.3 1 <0> 0.1165 - 15 C12 27.0742 1.6895 53.5302 C.ar 1 <0> -0.2048 - 16 C13 28.0535 0.7432 53.8224 C.ar 1 <0> 0.4448 - 17 C14 29.0503 0.5131 52.8601 C.ar 1 <0> -0.2927 - 18 N2 28.0377 0.0763 54.9897 N.ar 1 <0> -0.7105 - 19 C15 29.0243 -0.8213 55.1884 C.ar 1 <0> 0.6732 - 20 N3 30.0253 -1.1247 54.3465 N.ar 1 <0> -0.7447 - 21 C16 30.0112 -0.4393 53.1877 C.ar 1 <0> 0.6967 - 22 N4 31.0489 -0.7254 52.2660 N.pl3 1 <0> -0.7180 - 23 C17 32.3281 -0.1778 52.0800 C.ar 1 <0> 0.0983 - 24 C18 33.1540 -0.6686 51.0687 C.ar 1 <0> -0.1419 - 25 C19 34.4254 -0.1261 50.8817 C.ar 1 <0> -0.1080 - 26 C20 34.8709 0.9071 51.7061 C.ar 1 <0> -0.0085 - 27 Br1 36.5935 1.6421 51.4529 Br 1 <0> -0.0707 - 28 C21 34.0451 1.3978 52.7174 C.ar 1 <0> -0.1389 - 29 C22 32.7737 0.8554 52.9044 C.ar 1 <0> 0.1605 - 30 F1 31.9883 1.3345 53.8796 F 1 <0> -0.1104 - 31 H1 23.1660 7.8451 48.6152 H 1 <0> 0.0319 - 32 H2 22.0524 6.5327 48.1711 H 1 <0> 0.0319 - 33 H3 23.5736 6.7470 47.2782 H 1 <0> 0.0319 - 34 H4 23.3020 7.1039 50.8841 H 1 <0> 0.0318 - 35 H5 22.1426 5.8126 50.5507 H 1 <0> 0.0318 - 36 H6 24.9811 5.5275 51.6656 H 1 <0> 0.0514 - 37 H7 23.4738 5.2777 52.5434 H 1 <0> 0.0514 - 38 H8 22.8958 3.3482 51.1432 H 1 <0> 0.0674 - 39 H9 25.5299 3.8256 49.6588 H 1 <0> 0.0514 - 40 H10 24.3511 2.5567 49.3342 H 1 <0> 0.0514 - 41 H11 24.1611 4.4440 47.7462 H 1 <0> 0.0318 - 42 H12 22.6624 4.2027 48.6512 H 1 <0> 0.0318 - 43 H13 24.7366 1.8059 51.7461 H 1 <0> 0.0475 - 44 H14 24.3417 2.9140 53.0857 H 1 <0> 0.0475 - 45 H15 29.8249 1.0441 50.8926 H 1 <0> 0.1395 - 46 H16 28.7252 4.4895 49.1615 H 1 <0> 0.0443 - 47 H17 29.8432 3.8677 50.4151 H 1 <0> 0.0443 - 48 H18 28.3630 4.7423 50.8890 H 1 <0> 0.0443 - 49 H19 26.2889 1.8885 54.2579 H 1 <0> 0.1680 - 50 H20 29.0057 -1.3551 56.1307 H 1 <0> 0.0578 - 51 H21 30.8153 -1.4692 51.6191 H 1 <0> 0.4266 - 52 H22 32.8168 -1.4735 50.4205 H 1 <0> 0.1418 - 53 H23 35.0564 -0.5199 50.0891 H 1 <0> 0.1537 - 54 H24 34.3768 2.2024 53.3686 H 1 <0> 0.1666 + 1 C1 13.7788 1.7291 52.9080 C.3 1 <0> 0.1518 + 2 N1 15.1741 1.3630 52.6657 N.3 1 <0> -0.7201 + 3 C2 15.5444 0.1891 53.4676 C.3 1 <0> 0.1633 + 4 C3 17.0170 -0.1742 53.2664 C.3 1 <0> -0.0740 + 5 C4 17.3350 -0.4124 51.7864 C.3 1 <0> -0.0736 + 6 C5 16.8684 0.7886 50.9568 C.3 1 <0> -0.0740 + 7 C6 15.4008 1.1206 51.2347 C.3 1 <0> 0.1633 + 8 C7 18.8240 -0.6761 51.5806 C.3 1 <0> 0.1343 + 9 O1 19.5479 0.4523 52.0354 O.3 1 <0> -0.3395 + 10 C8 20.8090 0.2267 52.5297 C.ar 1 <0> 0.1218 + 11 C9 21.9169 0.8255 51.9404 C.ar 1 <0> 0.0738 + 12 C10 23.1852 0.5826 52.4584 C.ar 1 <0> -0.1103 + 13 O2 21.7740 1.6460 50.8635 O.3 1 <0> -0.3360 + 14 C11 21.8317 1.0397 49.5734 C.3 1 <0> 0.1165 + 15 C12 20.9714 -0.6136 53.6351 C.ar 1 <0> -0.2048 + 16 C13 22.2289 -0.8743 54.1740 C.ar 1 <0> 0.4448 + 17 C14 23.3401 -0.2636 53.5701 C.ar 1 <0> -0.2927 + 18 N2 22.3657 -1.6855 55.2375 N.ar 1 <0> -0.7105 + 19 C15 23.6197 -1.8816 55.6929 C.ar 1 <0> 0.6732 + 20 N3 24.7523 -1.3547 55.2003 N.ar 1 <0> -0.7447 + 21 C16 24.5796 -0.5480 54.1363 C.ar 1 <0> 0.6967 + 22 N4 25.7472 0.0322 53.5809 N.pl3 1 <0> -0.7180 + 23 C17 27.0796 -0.4041 53.5097 C.ar 1 <0> 0.0983 + 24 C18 27.3621 -1.7689 53.4540 C.ar 1 <0> -0.1419 + 25 C19 28.6852 -2.2050 53.3831 C.ar 1 <0> -0.1080 + 26 C20 29.7258 -1.2762 53.3680 C.ar 1 <0> -0.0085 + 27 Br1 31.5184 -1.8669 53.2720 Br 1 <0> -0.0707 + 28 C21 29.4432 0.0886 53.4237 C.ar 1 <0> -0.1389 + 29 C22 28.1202 0.5247 53.4946 C.ar 1 <0> 0.1605 + 30 F1 27.8600 1.8388 53.5480 F 1 <0> -0.1104 + 31 H1 13.6170 1.9080 53.9742 H 1 <0> 0.0319 + 32 H2 13.1147 0.9242 52.5815 H 1 <0> 0.0319 + 33 H3 13.5252 2.6382 52.3562 H 1 <0> 0.0319 + 34 H4 15.3889 0.4030 54.5321 H 1 <0> 0.0318 + 35 H5 14.9141 -0.6734 53.2134 H 1 <0> 0.0318 + 36 H6 17.6478 0.6334 53.6608 H 1 <0> 0.0514 + 37 H7 17.2520 -1.0733 53.8486 H 1 <0> 0.0514 + 38 H8 16.7831 -1.3010 51.4515 H 1 <0> 0.0674 + 39 H9 17.4888 1.6657 51.1841 H 1 <0> 0.0514 + 40 H10 16.9970 0.5774 49.8885 H 1 <0> 0.0514 + 41 H11 15.1403 2.0181 50.6605 H 1 <0> 0.0318 + 42 H12 14.7633 0.3043 50.8700 H 1 <0> 0.0318 + 43 H13 19.0303 -0.8345 50.5223 H 1 <0> 0.0475 + 44 H14 19.1283 -1.5537 52.1506 H 1 <0> 0.0475 + 45 H15 24.0402 1.0594 51.9850 H 1 <0> 0.1395 + 46 H16 21.7033 1.8099 48.8140 H 1 <0> 0.0443 + 47 H17 21.0436 0.2916 49.4978 H 1 <0> 0.0443 + 48 H18 22.8053 0.5653 49.4588 H 1 <0> 0.0443 + 49 H19 20.0918 -1.0735 54.0830 H 1 <0> 0.1680 + 50 H20 23.7230 -2.5361 56.5498 H 1 <0> 0.0578 + 51 H21 25.5808 0.9363 53.1554 H 1 <0> 0.4266 + 52 H22 26.5589 -2.5013 53.4652 H 1 <0> 0.1418 + 53 H23 28.8882 -3.2720 53.3403 H 1 <0> 0.1537 + 54 H24 30.2421 0.8255 53.4130 H 1 <0> 0.1666 @BOND 1 1 2 1 2 2 7 1 @@ -1675,52 +1675,52 @@ SMALL USER_CHARGES @ATOM - 1 C1 32.1695 3.0114 54.6656 C.3 1 <0> 0.0802 - 2 N1 32.7363 2.3651 53.5038 N.am 1 <0> -0.5743 - 3 C2 33.3770 1.1383 53.5750 C.2 1 <0> 0.6672 - 4 O1 33.5295 0.4838 54.6030 O.2 1 <0> -0.5831 - 5 C3 33.9185 0.6299 52.3196 C.ar 1 <0> -0.1330 - 6 C4 34.8806 1.4027 51.6693 C.ar 1 <0> -0.0940 - 7 C5 35.4322 0.9624 50.4661 C.ar 1 <0> -0.1466 - 8 C6 35.0216 -0.2507 49.9133 C.ar 1 <0> -0.0971 - 9 C7 34.0595 -1.0234 50.5636 C.ar 1 <0> -0.1575 - 10 C8 33.5079 -0.5831 51.7668 C.ar 1 <0> 0.0289 - 11 S1 32.2786 -1.6111 52.5556 S.3 1 <0> -0.0865 - 12 C9 30.8755 -0.5062 52.5908 C.ar 1 <0> -0.0351 - 13 C10 30.3111 -0.1563 53.8218 C.ar 1 <0> -0.0801 - 14 C11 30.3619 -0.0076 51.3921 C.ar 1 <0> -0.1082 - 15 C12 29.2628 0.8605 51.3850 C.ar 1 <0> -0.0796 - 16 C13 28.6850 1.2214 52.6136 C.ar 1 <0> -0.1736 - 17 C14 29.2163 0.7105 53.7926 C.ar 1 <0> 0.0549 - 18 C15 27.6123 2.0352 53.0373 C.2 1 <0> 0.3778 - 19 N2 27.4647 2.0490 54.3639 N.2 1 <0> -0.3949 - 20 N3 28.4474 1.2400 54.7936 N.pl3 1 <0> -0.3864 - 21 C16 26.7697 2.7682 52.1611 C.2 1 <0> -0.1777 - 22 C17 25.7157 3.5718 52.5254 C.2 1 <0> -0.1979 - 23 C18 24.8534 4.3479 51.6167 C.ar 1 <0> 0.4457 - 24 C19 23.8233 5.1189 52.1306 C.ar 1 <0> -0.2368 - 25 C20 23.0366 5.8342 51.2347 C.ar 1 <0> -0.0928 - 26 C21 23.3005 5.7578 49.8717 C.ar 1 <0> -0.2453 - 27 C22 24.3541 4.9583 49.4589 C.ar 1 <0> 0.3985 - 28 N4 25.1403 4.2488 50.2993 N.ar 1 <0> -0.6565 - 29 H1 32.9153 3.6558 55.1384 H 1 <0> 0.0431 - 30 H2 31.8402 2.2630 55.3915 H 1 <0> 0.0431 - 31 H3 31.3095 3.6217 54.3768 H 1 <0> 0.0431 - 32 H4 32.6625 2.8264 52.6030 H 1 <0> 0.3101 - 33 H5 35.2092 2.3503 52.0890 H 1 <0> 0.1410 - 34 H6 36.1810 1.5644 49.9593 H 1 <0> 0.1375 - 35 H7 35.4515 -0.5934 48.9769 H 1 <0> 0.1362 - 36 H8 33.7538 -1.9655 50.1151 H 1 <0> 0.1466 - 37 H9 30.6967 -0.5338 54.7633 H 1 <0> 0.1523 - 38 H10 30.8072 -0.2851 50.4387 H 1 <0> 0.1543 - 39 H11 28.8748 1.2397 50.4444 H 1 <0> 0.1447 - 40 H12 28.5406 1.0892 55.7903 H 1 <0> 0.4867 - 41 H13 26.9918 2.7196 51.0732 H 1 <0> 0.1330 - 42 H14 25.4925 3.6882 53.5832 H 1 <0> 0.1618 - 43 H15 23.6233 5.1738 53.1960 H 1 <0> 0.1439 - 44 H16 22.2199 6.4511 51.5975 H 1 <0> 0.1387 - 45 H17 22.6997 6.3063 49.1554 H 1 <0> 0.1440 - 46 H18 24.6005 4.8634 48.4065 H 1 <0> 0.0235 + 1 C1 29.3681 4.0775 52.7141 C.3 1 <0> 0.0802 + 2 N1 29.1641 2.6508 52.6069 N.am 1 <0> -0.5743 + 3 C2 28.9171 1.8508 53.7112 C.2 1 <0> 0.6672 + 4 O1 28.8462 2.2538 54.8692 O.2 1 <0> -0.5831 + 5 C3 28.7588 0.4260 53.4416 C.ar 1 <0> -0.1330 + 6 C4 29.6501 -0.4526 54.0577 C.ar 1 <0> -0.0940 + 7 C5 29.5424 -1.8253 53.8351 C.ar 1 <0> -0.1466 + 8 C6 28.5435 -2.3196 52.9963 C.ar 1 <0> -0.0971 + 9 C7 27.6523 -1.4410 52.3802 C.ar 1 <0> -0.1575 + 10 C8 27.7600 -0.0683 52.6028 C.ar 1 <0> 0.0289 + 11 S1 26.5938 1.0111 51.7871 S.3 1 <0> -0.0865 + 12 C9 25.0465 0.4075 52.4446 C.ar 1 <0> -0.0351 + 13 C10 25.0191 -0.1493 53.7275 C.ar 1 <0> -0.0801 + 14 C11 23.8876 0.4992 51.6714 C.ar 1 <0> -0.1082 + 15 C12 22.6587 0.0353 52.1575 C.ar 1 <0> -0.0796 + 16 C13 22.6151 -0.5265 53.4444 C.ar 1 <0> -0.1736 + 17 C14 23.7840 -0.6055 54.1932 C.ar 1 <0> 0.0549 + 18 C15 21.6262 -1.0903 54.2790 C.2 1 <0> 0.3778 + 19 N2 22.1101 -1.4950 55.4555 N.2 1 <0> -0.3949 + 20 N3 23.4159 -1.1894 55.3752 N.pl3 1 <0> -0.3864 + 21 C16 20.2584 -1.2214 53.9228 C.2 1 <0> -0.1777 + 22 C17 19.5514 -0.3945 53.0827 C.2 1 <0> -0.1979 + 23 C18 18.1366 -0.5421 52.6980 C.ar 1 <0> 0.4457 + 24 C19 17.5636 -1.8022 52.6384 C.ar 1 <0> -0.2368 + 25 C20 16.2255 -1.8918 52.2711 C.ar 1 <0> -0.0928 + 26 C21 15.5116 -0.7350 51.9791 C.ar 1 <0> -0.2453 + 27 C22 16.1764 0.4774 52.0685 C.ar 1 <0> 0.3985 + 28 N4 17.4751 0.6041 52.4216 N.ar 1 <0> -0.6565 + 29 H1 30.4297 4.2956 52.8569 H 1 <0> 0.0431 + 30 H2 28.8094 4.4763 53.5652 H 1 <0> 0.0431 + 31 H3 29.0253 4.5778 51.8044 H 1 <0> 0.0431 + 32 H4 29.2032 2.2190 51.6894 H 1 <0> 0.3101 + 33 H5 30.4335 -0.0806 54.7134 H 1 <0> 0.1410 + 34 H6 30.2368 -2.5095 54.3144 H 1 <0> 0.1375 + 35 H7 28.4597 -3.3883 52.8235 H 1 <0> 0.1362 + 36 H8 26.8813 -1.8476 51.7301 H 1 <0> 0.1466 + 37 H9 25.9095 -0.2288 54.3428 H 1 <0> 0.1523 + 38 H10 23.9180 0.9338 50.6743 H 1 <0> 0.1543 + 39 H11 21.7662 0.1135 51.5439 H 1 <0> 0.1447 + 40 H12 24.0071 -1.4070 56.1677 H 1 <0> 0.4867 + 41 H13 19.7009 -2.0907 54.3333 H 1 <0> 0.1330 + 42 H14 20.0698 0.4413 52.6190 H 1 <0> 0.1618 + 43 H15 18.1272 -2.7009 52.8679 H 1 <0> 0.1439 + 44 H16 15.7392 -2.8610 52.2136 H 1 <0> 0.1387 + 45 H17 14.4679 -0.7814 51.6902 H 1 <0> 0.1440 + 46 H18 15.6650 1.4089 51.8495 H 1 <0> 0.0235 @BOND 1 1 2 1 2 2 3 am @@ -1778,54 +1778,54 @@ SMALL USER_CHARGES @ATOM - 1 C1 37.4545 -0.3291 47.9878 C.3 1 <0> 0.0766 - 2 N1 36.5650 0.1059 49.0405 N.am 1 <0> -0.5715 - 3 C2 35.5296 -0.6853 49.5122 C.2 1 <0> 0.5632 - 4 O1 35.2612 -1.8107 49.1000 O.2 1 <0> -0.5614 - 5 C3 34.7072 -0.0966 50.5552 C.ar 1 <0> 0.3889 - 6 N2 35.0532 1.1527 50.9390 N.ar 1 <0> -0.6317 - 7 C4 34.2972 1.7136 51.9093 C.ar 1 <0> 0.4218 - 8 C5 33.2171 1.0876 52.5105 C.ar 1 <0> -0.2940 - 9 C6 32.8923 -0.1970 52.0890 C.ar 1 <0> 0.1435 - 10 C7 33.6465 -0.8075 51.0931 C.ar 1 <0> -0.2493 - 11 O2 31.8274 -0.8618 52.6555 O.3 1 <0> -0.2401 - 12 C8 30.6736 -0.1585 52.8195 C.ar 1 <0> 0.0729 - 13 C9 29.9701 -0.2405 54.0212 C.ar 1 <0> -0.1437 - 14 C10 28.7884 0.4815 54.1883 C.ar 1 <0> 0.1124 - 15 F1 28.1218 0.3961 55.3484 F 1 <0> -0.1181 - 16 C11 28.3100 1.2853 53.1535 C.ar 1 <0> 0.0484 - 17 C12 29.0135 1.3672 51.9518 C.ar 1 <0> -0.1452 - 18 C13 30.1952 0.6453 51.7848 C.ar 1 <0> -0.1153 - 19 N3 27.1282 2.0083 53.3182 N.am 1 <0> -0.4792 - 20 C14 26.4842 2.8710 52.3979 C.2 1 <0> 0.7943 - 21 O3 26.8939 3.1183 51.2682 O.2 1 <0> -0.5889 - 22 N4 25.3148 3.3962 52.9706 N.am 1 <0> -0.4792 - 23 C15 24.3874 4.2931 52.3897 C.ar 1 <0> 0.0822 - 24 C16 24.5884 4.7611 51.0911 C.ar 1 <0> -0.1461 - 25 C17 23.6741 5.6459 50.5193 C.ar 1 <0> -0.1312 - 26 C18 23.9248 6.1235 49.1253 C.3 1 <0> 0.6924 - 27 F2 25.0615 5.6110 48.5707 F 1 <0> -0.2316 - 28 F3 22.9247 5.8044 48.2535 F 1 <0> -0.2316 - 29 F4 24.0581 7.4787 49.0540 F 1 <0> -0.2316 - 30 C19 22.5589 6.0628 51.2461 C.ar 1 <0> 0.0316 - 31 Cl1 21.4053 7.1544 50.5704 Cl 1 <0> -0.0561 - 32 C20 22.3580 5.5948 52.5447 C.ar 1 <0> -0.1042 - 33 C21 23.2723 4.7100 53.1165 C.ar 1 <0> -0.1183 - 34 H1 37.0556 -0.0352 47.0134 H 1 <0> 0.0455 - 35 H2 37.5630 -1.4169 48.0101 H 1 <0> 0.0455 - 36 H3 38.4413 0.1242 48.1153 H 1 <0> 0.0455 - 37 H4 36.7037 1.0243 49.4492 H 1 <0> 0.3088 - 38 H5 34.5914 2.7162 52.2018 H 1 <0> 0.0332 - 39 H6 32.6465 1.5883 53.2847 H 1 <0> 0.1588 - 40 H7 33.4080 -1.8100 50.7523 H 1 <0> 0.1670 - 41 H8 30.3377 -0.8648 54.8311 H 1 <0> 0.1719 - 42 H9 28.6508 1.9911 51.1387 H 1 <0> 0.1589 - 43 H10 30.7392 0.7147 50.8467 H 1 <0> 0.1606 - 44 H11 26.6640 1.9007 54.2263 H 1 <0> 0.3214 - 45 H12 25.1089 3.0948 53.9198 H 1 <0> 0.3212 - 46 H13 25.4578 4.4359 50.5236 H 1 <0> 0.1545 - 47 H14 21.4945 5.9093 53.1254 H 1 <0> 0.1606 - 48 H15 23.1048 4.3514 54.1291 H 1 <0> 0.1869 + 1 C1 12.0727 1.1904 54.9807 C.3 1 <0> 0.0766 + 2 N1 13.2885 0.8062 54.3002 N.am 1 <0> -0.5715 + 3 C2 13.3258 -0.2187 53.3682 C.2 1 <0> 0.5632 + 4 O1 12.3583 -0.8942 53.0274 O.2 1 <0> -0.5614 + 5 C3 14.6283 -0.5023 52.7905 C.ar 1 <0> 0.3889 + 6 N2 14.8373 -1.7849 52.4179 N.ar 1 <0> -0.6317 + 7 C4 16.0452 -2.0642 51.8789 C.ar 1 <0> 0.4218 + 8 C5 17.0485 -1.1264 51.6956 C.ar 1 <0> -0.2940 + 9 C6 16.7960 0.1824 52.0914 C.ar 1 <0> 0.1435 + 10 C7 15.5653 0.5087 52.6501 C.ar 1 <0> -0.2493 + 11 O2 17.7611 1.1518 51.9302 O.3 1 <0> -0.2401 + 12 C8 19.0314 0.8291 52.2976 C.ar 1 <0> 0.0729 + 13 C9 19.2636 0.1704 53.5051 C.ar 1 <0> -0.1437 + 14 C10 20.5658 -0.1605 53.8799 C.ar 1 <0> 0.1124 + 15 F1 20.7765 -0.7951 55.0419 F 1 <0> -0.1181 + 16 C11 21.6358 0.1674 53.0473 C.ar 1 <0> 0.0484 + 17 C12 21.4036 0.8262 51.8399 C.ar 1 <0> -0.1452 + 18 C13 20.1014 1.1570 51.4651 C.ar 1 <0> -0.1153 + 19 N3 22.9392 -0.1624 53.4201 N.am 1 <0> -0.4792 + 20 C14 24.1457 0.5082 53.1030 C.2 1 <0> 0.7943 + 21 O3 24.2211 1.5255 52.4214 O.2 1 <0> -0.5889 + 22 N4 25.2341 -0.1631 53.6830 N.am 1 <0> -0.4792 + 23 C15 26.6058 0.1759 53.6098 C.ar 1 <0> 0.0822 + 24 C16 27.5762 -0.8244 53.6675 C.ar 1 <0> -0.1461 + 25 C17 28.9284 -0.4894 53.5960 C.ar 1 <0> -0.1312 + 26 C18 29.9371 -1.5905 53.6604 C.3 1 <0> 0.6924 + 27 F2 29.3817 -2.8307 53.7859 F 1 <0> -0.2316 + 28 F3 30.7329 -1.6639 52.5543 F 1 <0> -0.2316 + 29 F4 30.7871 -1.4582 54.7185 F 1 <0> -0.2316 + 30 C19 29.3101 0.8460 53.4668 C.ar 1 <0> 0.0316 + 31 Cl1 30.9732 1.2979 53.3726 Cl 1 <0> -0.0561 + 32 C20 28.3396 1.8463 53.4092 C.ar 1 <0> -0.1042 + 33 C21 26.9875 1.5113 53.4807 C.ar 1 <0> -0.1183 + 34 H1 11.9627 0.6178 55.9054 H 1 <0> 0.0455 + 35 H2 11.2057 0.9985 54.3428 H 1 <0> 0.0455 + 36 H3 12.0978 2.2553 55.2271 H 1 <0> 0.0455 + 37 H4 14.1462 1.3052 54.5126 H 1 <0> 0.3088 + 38 H5 16.1918 -3.0987 51.5862 H 1 <0> 0.0332 + 39 H6 17.9988 -1.4094 51.2567 H 1 <0> 0.1588 + 40 H7 15.3510 1.5250 52.9655 H 1 <0> 0.1670 + 41 H8 18.4342 -0.0880 54.1579 H 1 <0> 0.1719 + 42 H9 22.2295 1.0860 51.1825 H 1 <0> 0.1589 + 43 H10 19.9273 1.6688 50.5225 H 1 <0> 0.1606 + 44 H11 23.0365 -1.0019 54.0009 H 1 <0> 0.3214 + 45 H12 25.0087 -0.9955 54.2220 H 1 <0> 0.3212 + 46 H13 27.2791 -1.8662 53.7677 H 1 <0> 0.1545 + 47 H14 28.6194 2.8920 53.3087 H 1 <0> 0.1606 + 48 H15 26.2401 2.2994 53.4339 H 1 <0> 0.1869 @BOND 1 1 2 1 2 2 3 am @@ -1884,58 +1884,58 @@ SMALL USER_CHARGES @ATOM - 1 Cl1 34.1754 1.0607 52.4945 Cl 1 <0> -0.0613 - 2 C1 33.7704 -0.0834 51.2647 C.ar 1 <0> -0.0041 - 3 C2 34.7840 -0.8778 50.7288 C.ar 1 <0> 0.1309 - 4 F1 36.0489 -0.7585 51.1574 F 1 <0> -0.1221 - 5 C3 34.4874 -1.8103 49.7348 C.ar 1 <0> -0.1460 - 6 C4 33.1772 -1.9484 49.2766 C.ar 1 <0> -0.1074 - 7 C5 32.1636 -1.1539 49.8126 C.ar 1 <0> 0.0311 - 8 Cl2 30.5557 -1.3600 49.2168 Cl 1 <0> -0.0623 - 9 C6 32.4602 -0.2214 50.8066 C.ar 1 <0> -0.0415 - 10 C7 31.3621 0.6386 51.3853 C.3 1 <0> 0.1868 - 11 H1 31.5765 0.9022 52.4278 H 1 <0> 0.0632 - 12 C8 31.1463 1.9184 50.5897 C.3 1 <0> -0.1298 - 13 O1 30.1543 -0.1134 51.3807 O.3 1 <0> -0.3278 - 14 C9 29.2546 0.1687 52.3586 C.ar 1 <0> -0.0470 - 15 C10 29.2638 -0.4830 53.5813 C.ar 1 <0> 0.6169 - 16 N1 30.2535 -1.4744 53.7978 N.pl3 1 <0> -0.9132 - 17 N2 28.3868 -0.2323 54.5791 N.ar 1 <0> -0.7067 - 18 C11 27.4567 0.7182 54.3361 C.ar 1 <0> 0.4163 - 19 C12 27.3629 1.4263 53.1488 C.ar 1 <0> -0.1274 - 20 C13 28.2828 1.1402 52.1462 C.ar 1 <0> -0.1166 - 21 C14 26.3523 2.4205 52.9606 C.2 1 <0> -0.2062 - 22 C15 25.8121 3.1897 54.0086 C.2 1 <0> -0.1323 - 23 N3 24.8833 4.0529 53.5889 N.pl3 1 <0> 0.0915 - 24 N4 24.8348 3.8289 52.2646 N.2 1 <0> -0.5096 - 25 C16 25.6950 2.8604 51.8377 C.2 1 <0> 0.3061 - 26 C17 24.0506 5.0417 54.2815 C.3 1 <0> 0.0672 - 27 C18 24.3853 6.4864 53.8785 C.3 1 <0> -0.0928 - 28 C19 23.4799 7.4798 54.6063 C.3 1 <0> 0.1658 - 29 N5 22.0650 7.1834 54.3787 N.3 1 <0> -0.8290 - 30 C20 21.7183 5.8365 54.8340 C.3 1 <0> 0.1658 - 31 C21 22.5468 4.7714 54.1158 C.3 1 <0> -0.0928 - 32 H2 35.2769 -2.4285 49.3180 H 1 <0> 0.1605 - 33 H3 32.9631 -2.6803 48.5016 H 1 <0> 0.1579 - 34 H4 30.3477 2.5290 51.0228 H 1 <0> 0.0580 - 35 H5 30.8920 1.7069 49.5450 H 1 <0> 0.0580 - 36 H6 32.0672 2.5115 50.5698 H 1 <0> 0.0580 - 37 H7 30.3026 -1.9183 54.6886 H 1 <0> 0.4095 - 38 H8 30.9344 -1.6366 53.0885 H 1 <0> 0.4095 - 39 H9 26.7691 0.8941 55.1584 H 1 <0> 0.0202 - 40 H10 28.2496 1.6695 51.1964 H 1 <0> 0.1455 - 41 H11 26.0679 3.1460 55.0602 H 1 <0> 0.1797 - 42 H12 25.7430 2.5934 50.7932 H 1 <0> 0.0427 - 43 H13 24.3145 4.9086 55.3627 H 1 <0> 0.0783 - 44 H14 25.4354 6.7070 54.1065 H 1 <0> 0.0624 - 45 H15 24.2689 6.6098 52.7931 H 1 <0> 0.0624 - 46 H16 23.6979 7.4742 55.6813 H 1 <0> 0.0339 - 47 H17 23.6923 8.4908 54.2417 H 1 <0> 0.0339 - 48 H18 21.4953 7.8641 54.8805 H 1 <0> 0.3710 - 49 H19 21.8577 5.7576 55.9192 H 1 <0> 0.0339 - 50 H20 20.6560 5.6580 54.6348 H 1 <0> 0.0339 - 51 H21 22.2965 3.7793 54.5113 H 1 <0> 0.0624 - 52 H22 22.2828 4.7576 53.0497 H 1 <0> 0.0624 + 1 Cl1 27.2729 -2.2975 54.2677 Cl 1 <0> -0.0613 + 2 C1 27.8232 -0.7228 53.8173 C.ar 1 <0> -0.0041 + 3 C2 29.1774 -0.4204 53.9596 C.ar 1 <0> 0.1309 + 4 F1 30.0380 -1.3316 54.4362 F 1 <0> -0.1221 + 5 C3 29.6511 0.8425 53.6042 C.ar 1 <0> -0.1460 + 6 C4 28.7706 1.8031 53.1065 C.ar 1 <0> -0.1074 + 7 C5 27.4163 1.5006 52.9642 C.ar 1 <0> 0.0311 + 8 Cl2 26.3626 2.7195 52.3424 Cl 1 <0> -0.0623 + 9 C6 26.9426 0.2377 53.3196 C.ar 1 <0> -0.0415 + 10 C7 25.4762 -0.0882 53.1659 C.3 1 <0> 0.1868 + 11 H1 24.9224 0.7687 52.7643 H 1 <0> 0.0632 + 12 C8 25.2400 -1.2917 52.2641 C.3 1 <0> -0.1298 + 13 O1 24.9419 -0.3688 54.4544 O.3 1 <0> -0.3278 + 14 C9 23.6223 -0.6858 54.5134 C.ar 1 <0> -0.0470 + 15 C10 23.1078 -1.5297 55.4845 C.ar 1 <0> 0.6169 + 16 N1 24.0066 -2.0700 56.4383 N.pl3 1 <0> -0.9132 + 17 N2 21.8028 -1.8701 55.5772 N.ar 1 <0> -0.7067 + 18 C11 20.9761 -1.3369 54.6499 C.ar 1 <0> 0.4163 + 19 C12 21.3906 -0.4838 53.6398 C.ar 1 <0> -0.1274 + 20 C13 22.7406 -0.1571 53.5772 C.ar 1 <0> -0.1166 + 21 C14 20.4592 0.0445 52.6918 C.2 1 <0> -0.2062 + 22 C15 20.8001 0.3750 51.3665 C.2 1 <0> -0.1323 + 23 N3 19.7637 0.8499 50.6706 N.pl3 1 <0> 0.0915 + 24 N4 18.7583 0.8199 51.5619 N.2 1 <0> -0.5096 + 25 C16 19.1226 0.3459 52.7878 C.2 1 <0> 0.3061 + 26 C17 19.6182 1.3230 49.2901 C.3 1 <0> 0.0672 + 27 C18 19.0150 2.7340 49.2066 C.3 1 <0> -0.0928 + 28 C19 18.9028 3.1945 47.7534 C.3 1 <0> 0.1658 + 29 N5 20.1948 3.1321 47.0689 N.3 1 <0> -0.8290 + 30 C20 20.7399 1.7739 47.0732 C.3 1 <0> 0.1658 + 31 C21 20.9325 1.2517 48.4968 C.3 1 <0> -0.0928 + 32 H2 30.7055 1.0774 53.7151 H 1 <0> 0.1605 + 33 H3 29.1563 2.7824 52.8338 H 1 <0> 0.1579 + 34 H4 24.1727 -1.5135 52.1640 H 1 <0> 0.0580 + 35 H5 25.7450 -2.1869 52.6442 H 1 <0> 0.0580 + 36 H6 25.6524 -1.1040 51.2667 H 1 <0> 0.0580 + 37 H7 23.6445 -2.6405 57.1707 H 1 <0> 0.4095 + 38 H8 24.9628 -1.7909 56.4094 H 1 <0> 0.4095 + 39 H9 19.9355 -1.6309 54.7541 H 1 <0> 0.0202 + 40 H10 23.1141 0.5087 52.8022 H 1 <0> 0.1455 + 41 H11 21.7690 0.2834 50.8909 H 1 <0> 0.1797 + 42 H12 18.3984 0.2772 53.5849 H 1 <0> 0.0427 + 43 H13 18.8917 0.6029 48.8320 H 1 <0> 0.0783 + 44 H14 18.0241 2.7481 49.6769 H 1 <0> 0.0624 + 45 H15 19.6380 3.4423 49.7697 H 1 <0> 0.0624 + 46 H16 18.1633 2.5857 47.2189 H 1 <0> 0.0339 + 47 H17 18.5415 4.2286 47.7328 H 1 <0> 0.0339 + 48 H18 20.0784 3.4438 46.1050 H 1 <0> 0.3710 + 49 H19 20.0824 1.1018 46.5083 H 1 <0> 0.0339 + 50 H20 21.7077 1.7794 46.5601 H 1 <0> 0.0339 + 51 H21 21.2978 0.2179 48.4651 H 1 <0> 0.0624 + 52 H22 21.7090 1.8413 49.0026 H 1 <0> 0.0624 @BOND 1 1 2 1 2 2 9 ar @@ -1999,80 +1999,80 @@ SMALL USER_CHARGES @ATOM - 1 C1 22.1775 6.5550 54.4695 C.3 1 <0> -0.1114 - 2 C2 21.2525 7.7145 54.8401 C.3 1 <0> 0.1451 - 3 N1 20.9179 8.5282 53.6709 N.3 1 <0> -0.7913 - 4 C3 22.1173 9.0845 53.0440 C.3 1 <0> 0.1451 - 5 C4 23.0789 7.9827 52.5981 C.3 1 <0> -0.1114 - 6 C5 23.4497 7.0652 53.7741 C.3 1 <0> -0.0154 - 7 C6 24.3690 5.9308 53.3513 C.ar 1 <0> -0.0709 - 8 C7 24.2790 5.4353 52.0506 C.ar 1 <0> -0.1403 - 9 C8 25.1131 4.3949 51.6413 C.ar 1 <0> 0.0593 - 10 O1 25.0094 3.9244 50.3662 O.3 1 <0> -0.3548 - 11 C9 23.7474 3.3888 49.9744 C.3 1 <0> 0.1406 - 12 C10 23.2100 4.1873 48.7973 C.3 1 <0> -0.1091 - 13 C11 23.9142 1.9164 49.6331 C.3 1 <0> -0.1091 - 14 C12 26.0372 3.8500 52.5328 C.ar 1 <0> 0.1597 - 15 C13 26.1272 4.3455 53.8336 C.ar 1 <0> -0.1321 - 16 C14 25.2931 5.3860 54.2429 C.ar 1 <0> -0.0620 - 17 C15 25.4076 5.9004 55.6403 C.3 1 <0> -0.0571 - 18 N2 26.8874 2.7964 52.1319 N.pl3 1 <0> -0.7353 - 19 C16 27.4781 1.7296 52.8345 C.ar 1 <0> 0.9191 - 20 N3 26.7990 1.2607 53.8986 N.ar 1 <0> -0.7424 - 21 C17 27.3938 0.2389 54.5485 C.ar 1 <0> 0.4902 - 22 C18 28.6056 -0.3055 54.1751 C.ar 1 <0> -0.3346 - 23 Cl1 29.2833 -1.6060 55.0662 Cl 1 <0> -0.0431 - 24 C19 29.2001 0.2641 53.0677 C.ar 1 <0> 0.7256 - 25 N4 28.6623 1.2865 52.3707 N.ar 1 <0> -0.7889 - 26 N5 30.4464 -0.2437 52.6256 N.pl3 1 <0> -0.7565 - 27 C20 31.7109 0.3480 52.4742 C.ar 1 <0> 0.2934 - 28 C21 32.0686 1.4003 53.3170 C.ar 1 <0> -0.1849 - 29 C22 33.3185 2.0053 53.1854 C.ar 1 <0> -0.0414 - 30 C23 34.2107 1.5581 52.2109 C.ar 1 <0> -0.1831 - 31 C24 33.8529 0.5058 51.3680 C.ar 1 <0> -0.0125 - 32 C25 32.6030 -0.0992 51.4997 C.ar 1 <0> -0.4359 - 33 S1 32.1907 -1.4152 50.4207 S.o2 1 <0> 1.3679 - 34 O2 33.3611 -1.7051 49.6073 O.2 1 <0> -0.6585 - 35 O3 31.5635 -2.4751 51.1953 O.2 1 <0> -0.6585 - 36 C26 30.9384 -0.7336 49.3595 C.3 1 <0> -0.2704 - 37 C27 30.4781 -1.7784 48.3559 C.3 1 <0> -0.0757 - 38 C28 31.4620 0.5144 48.6672 C.3 1 <0> -0.0757 - 39 H1 21.6413 5.8563 53.8126 H 1 <0> 0.0478 - 40 H2 22.4413 5.9921 55.3735 H 1 <0> 0.0478 - 41 H3 20.3272 7.3185 55.2728 H 1 <0> 0.0532 - 42 H4 21.7163 8.3416 55.6110 H 1 <0> 0.0532 - 43 H5 20.4307 7.9442 52.9907 H 1 <0> 0.3498 - 44 H6 21.8193 9.6821 52.1756 H 1 <0> 0.0532 - 45 H7 22.6179 9.7692 53.7392 H 1 <0> 0.0532 - 46 H8 22.6151 7.3976 51.7920 H 1 <0> 0.0478 - 47 H9 23.9834 8.4353 52.1730 H 1 <0> 0.0478 - 48 H10 24.0270 7.6721 54.5153 H 1 <0> 0.0580 - 49 H11 23.5596 5.8579 51.3532 H 1 <0> 0.1426 - 50 H12 23.0697 3.4926 50.8275 H 1 <0> 0.0554 - 51 H13 22.2395 3.8035 48.4683 H 1 <0> 0.0459 - 52 H14 23.0948 5.2413 49.0720 H 1 <0> 0.0459 - 53 H15 23.9041 4.1576 47.9501 H 1 <0> 0.0459 - 54 H16 22.9631 1.4702 49.3271 H 1 <0> 0.0459 - 55 H17 24.2970 1.3650 50.4987 H 1 <0> 0.0459 - 56 H18 24.6418 1.7785 48.8257 H 1 <0> 0.0459 - 57 H19 26.8473 3.9216 54.5300 H 1 <0> 0.1482 - 58 H20 26.1387 6.7158 55.6862 H 1 <0> 0.0472 - 59 H21 24.4431 6.2746 56.0052 H 1 <0> 0.0472 - 60 H22 25.7240 5.1078 56.3297 H 1 <0> 0.0472 - 61 H23 27.1163 2.8145 51.1431 H 1 <0> 0.4750 - 62 H24 26.8407 -0.1339 55.4052 H 1 <0> 0.0428 - 63 H25 30.4117 -1.2237 52.3702 H 1 <0> 0.4761 - 64 H26 31.3824 1.7585 54.0804 H 1 <0> 0.1706 - 65 H27 33.5963 2.8256 53.8409 H 1 <0> 0.1403 - 66 H28 35.1831 2.0305 52.1070 H 1 <0> 0.1446 - 67 H29 34.5561 0.1667 50.6119 H 1 <0> 0.1651 - 68 H30 30.1070 -0.4662 50.0188 H 1 <0> 0.1153 - 69 H31 29.7059 -1.3695 47.6962 H 1 <0> 0.0519 - 70 H32 31.3093 -2.1282 47.7338 H 1 <0> 0.0519 - 71 H33 30.0583 -2.6520 48.8661 H 1 <0> 0.0519 - 72 H34 30.6986 0.9434 48.0102 H 1 <0> 0.0519 - 73 H35 32.3487 0.2935 48.0628 H 1 <0> 0.0519 - 74 H36 31.7449 1.2778 49.3999 H 1 <0> 0.0519 + 1 C1 19.6330 3.0373 49.4526 C.3 1 <0> -0.1114 + 2 C2 19.0517 3.6501 48.1781 C.3 1 <0> 0.1451 + 3 N1 17.6816 3.1944 47.9408 N.3 1 <0> -0.7913 + 4 C3 17.6148 1.7380 47.8176 C.3 1 <0> 0.1451 + 5 C4 18.1360 1.0447 49.0767 C.3 1 <0> -0.1114 + 6 C5 19.5656 1.5024 49.4067 C.3 1 <0> -0.0154 + 7 C6 20.0943 0.8647 50.6812 C.ar 1 <0> -0.0709 + 8 C7 19.1948 0.5241 51.6915 C.ar 1 <0> -0.1403 + 9 C8 19.6581 -0.0624 52.8693 C.ar 1 <0> 0.0593 + 10 O1 18.7632 -0.3876 53.8446 O.3 1 <0> -0.3548 + 11 C9 17.7394 -1.3181 53.4996 C.3 1 <0> 0.1406 + 12 C10 18.2268 -2.7281 53.7934 C.3 1 <0> -0.1091 + 13 C11 16.4759 -0.9807 54.2756 C.3 1 <0> -0.1091 + 14 C12 21.0209 -0.3082 53.0368 C.ar 1 <0> 0.1597 + 15 C13 21.9203 0.0325 52.0265 C.ar 1 <0> -0.1321 + 16 C14 21.4570 0.6189 50.8487 C.ar 1 <0> -0.0620 + 17 C15 22.4386 0.9749 49.7809 C.3 1 <0> -0.0571 + 18 N2 21.5036 -0.9009 54.2239 N.pl3 1 <0> -0.7353 + 19 C16 22.7251 -0.7920 54.9143 C.ar 1 <0> 0.9191 + 20 N3 22.8456 -1.5181 56.0419 N.ar 1 <0> -0.7424 + 21 C17 24.0284 -1.3898 56.6781 C.ar 1 <0> 0.4902 + 22 C18 25.0556 -0.5836 56.2316 C.ar 1 <0> -0.3346 + 23 Cl1 26.5259 -0.4858 57.1110 Cl 1 <0> -0.0431 + 24 C19 24.8070 0.1084 55.0639 C.ar 1 <0> 0.7256 + 25 N4 23.6488 0.0273 54.3766 N.ar 1 <0> -0.7889 + 26 N5 25.8165 0.9560 54.5452 N.pl3 1 <0> -0.7565 + 27 C20 25.8731 1.7753 53.4061 C.ar 1 <0> 0.2934 + 28 C21 24.6931 2.3405 52.9223 C.ar 1 <0> -0.1849 + 29 C22 24.7233 3.1567 51.7916 C.ar 1 <0> -0.0414 + 30 C23 25.9333 3.4077 51.1446 C.ar 1 <0> -0.1831 + 31 C24 27.1132 2.8425 51.6285 C.ar 1 <0> -0.0125 + 32 C25 27.0831 2.0263 52.7592 C.ar 1 <0> -0.4359 + 33 S1 28.5851 1.3336 53.3335 S.o2 1 <0> 1.3679 + 34 O2 29.6619 1.8695 52.5157 O.2 1 <0> -0.6585 + 35 O3 28.6371 1.4664 54.7814 O.2 1 <0> -0.6585 + 36 C26 28.4320 -0.4003 52.9738 C.3 1 <0> -0.2704 + 37 C27 29.4017 -1.1994 53.8292 C.3 1 <0> -0.0757 + 38 C28 28.6581 -0.6488 51.4913 C.3 1 <0> -0.0757 + 39 H1 19.0800 3.4146 50.3238 H 1 <0> 0.0478 + 40 H2 20.6722 3.3660 49.5773 H 1 <0> 0.0478 + 41 H3 19.0519 4.7420 48.2660 H 1 <0> 0.0532 + 42 H4 19.6816 3.4045 47.3147 H 1 <0> 0.0532 + 43 H5 17.0962 3.4866 48.7238 H 1 <0> 0.3498 + 44 H6 16.5741 1.4438 47.6434 H 1 <0> 0.0532 + 45 H7 18.1844 1.4116 46.9391 H 1 <0> 0.0532 + 46 H8 17.4640 1.2628 49.9182 H 1 <0> 0.0478 + 47 H9 18.1117 -0.0428 48.9332 H 1 <0> 0.0478 + 48 H10 20.2374 1.1531 48.5836 H 1 <0> 0.0580 + 49 H11 18.1318 0.7145 51.5640 H 1 <0> 0.1426 + 50 H12 17.5499 -1.2120 52.4269 H 1 <0> 0.0554 + 51 H13 17.4648 -3.4715 53.5402 H 1 <0> 0.0459 + 52 H14 19.1332 -2.9461 53.2184 H 1 <0> 0.0459 + 53 H15 18.4905 -2.8426 54.8506 H 1 <0> 0.0459 + 54 H16 15.6659 -1.6761 54.0357 H 1 <0> 0.0459 + 55 H17 16.1446 0.0367 54.0417 H 1 <0> 0.0459 + 56 H18 16.6561 -1.0121 55.3558 H 1 <0> 0.0459 + 57 H19 22.9834 -0.1586 52.1557 H 1 <0> 0.1482 + 58 H20 22.5714 0.1333 49.0911 H 1 <0> 0.0472 + 59 H21 22.1015 1.8471 49.2074 H 1 <0> 0.0472 + 60 H22 23.4148 1.2328 50.2099 H 1 <0> 0.0472 + 61 H23 20.8375 -1.5285 54.6631 H 1 <0> 0.4750 + 62 H24 24.1184 -1.9780 57.5862 H 1 <0> 0.0428 + 63 H25 26.6580 0.9684 55.1096 H 1 <0> 0.4761 + 64 H26 23.7435 2.1525 53.4171 H 1 <0> 0.1706 + 65 H27 23.8041 3.5955 51.4142 H 1 <0> 0.1403 + 66 H28 25.9565 4.0416 50.2631 H 1 <0> 0.1446 + 67 H29 28.0497 3.0446 51.1154 H 1 <0> 0.1651 + 68 H30 27.4039 -0.6663 53.2381 H 1 <0> 0.1153 + 69 H31 29.3163 -2.2699 53.6161 H 1 <0> 0.0519 + 70 H32 30.4386 -0.8961 53.6469 H 1 <0> 0.0519 + 71 H33 29.1974 -1.0499 54.8949 H 1 <0> 0.0519 + 72 H34 28.5662 -1.7144 51.2577 H 1 <0> 0.0519 + 73 H35 29.6531 -0.3143 51.1775 H 1 <0> 0.0519 + 74 H36 27.9228 -0.1059 50.8877 H 1 <0> 0.0519 @BOND 1 1 6 1 2 1 2 1 @@ -2158,57 +2158,57 @@ SMALL USER_CHARGES @ATOM - 1 C1 20.5457 9.6682 53.1795 C.3 1 <0> -0.0973 - 2 C2 21.5765 8.8459 53.9346 C.3 1 <0> -0.0541 - 3 C3 21.0133 7.4986 54.3551 C.3 1 <0> -0.3274 - 4 S1 22.2222 6.5383 55.2388 S.o2 1 <0> 1.4540 - 5 O1 21.7905 5.1545 55.1728 O.2 1 <0> -0.6414 - 6 O2 22.4498 7.1790 56.5189 O.2 1 <0> -0.6414 - 7 N1 23.5779 6.7242 54.2017 N.pl3 1 <0> -0.7731 - 8 C4 23.7558 5.7669 53.1574 C.ar 1 <0> 0.0994 - 9 C5 22.7681 5.6077 52.1852 C.ar 1 <0> -0.1119 - 10 C6 22.9387 4.6728 51.1642 C.ar 1 <0> -0.1586 - 11 C7 24.0969 3.8970 51.1153 C.ar 1 <0> 0.1595 - 12 F1 24.2491 3.0018 50.1291 F 1 <0> -0.1215 - 13 C8 25.0845 4.0562 52.0875 C.ar 1 <0> -0.2107 - 14 C9 24.9139 4.9911 53.1085 C.ar 1 <0> 0.1508 - 15 F2 25.8636 5.1450 54.0438 F 1 <0> -0.1203 - 16 C10 26.3137 3.2328 52.0355 C.2 1 <0> 0.6288 - 17 O3 27.0408 3.3035 51.0496 O.2 1 <0> -0.5109 - 18 C11 26.6748 2.3537 53.1106 C.2 1 <0> -0.2253 - 19 C12 25.9363 2.1951 54.2634 C.2 1 <0> 0.0814 - 20 N2 26.5809 1.2842 55.0595 N.pl3 1 <0> -0.6652 - 21 C13 27.7222 0.8547 54.4351 C.ar 1 <0> 0.5409 - 22 C14 27.8107 1.5073 53.2089 C.ar 1 <0> -0.1542 - 23 N3 28.5882 -0.0426 54.9429 N.ar 1 <0> -0.6606 - 24 C15 29.6338 -0.2899 54.1201 C.ar 1 <0> 0.4231 - 25 C16 29.8462 0.2875 52.8754 C.ar 1 <0> -0.1684 - 26 C17 28.9178 1.2107 52.3976 C.ar 1 <0> -0.0325 - 27 C18 31.0079 -0.0611 52.0902 C.ar 1 <0> -0.0283 - 28 C19 30.9455 -0.0218 50.6972 C.ar 1 <0> -0.1127 - 29 C20 32.0669 -0.3583 49.9391 C.ar 1 <0> -0.1227 - 30 C21 33.2507 -0.7342 50.5739 C.ar 1 <0> 0.0189 - 31 Cl1 34.6344 -1.1495 49.6386 Cl 1 <0> -0.0923 - 32 C22 33.3131 -0.7736 51.9668 C.ar 1 <0> -0.1227 - 33 C23 32.1916 -0.4371 52.7249 C.ar 1 <0> -0.1127 - 34 H1 20.9712 10.6331 52.8864 H 1 <0> 0.0416 - 35 H2 20.2200 9.1506 52.2715 H 1 <0> 0.0416 - 36 H3 19.6650 9.8599 53.8009 H 1 <0> 0.0416 - 37 H4 21.9102 9.4036 54.8176 H 1 <0> 0.0606 - 38 H5 22.4600 8.7005 53.3017 H 1 <0> 0.0606 - 39 H6 20.1530 7.6168 55.0207 H 1 <0> 0.1157 - 40 H7 20.7089 6.9057 53.4875 H 1 <0> 0.1157 - 41 H8 24.4543 6.9937 54.6688 H 1 <0> 0.4676 - 42 H9 21.8621 6.2074 52.2143 H 1 <0> 0.1732 - 43 H10 22.1700 4.5488 50.4072 H 1 <0> 0.1646 - 44 H11 25.0101 2.6470 54.5911 H 1 <0> 0.1772 - 45 H12 26.2639 0.9764 55.9684 H 1 <0> 0.4720 - 46 H13 30.3394 -1.0153 54.5207 H 1 <0> 0.0285 - 47 H14 29.0412 1.6887 51.4301 H 1 <0> 0.1675 - 48 H15 30.0298 0.2690 50.1878 H 1 <0> 0.1417 - 49 H16 32.0040 -0.3232 48.8544 H 1 <0> 0.1489 - 50 H17 34.2290 -1.0647 52.4748 H 1 <0> 0.1489 - 51 H18 32.2558 -0.4727 53.8099 H 1 <0> 0.1417 + 1 C1 26.6208 6.2090 49.0067 C.3 1 <0> -0.0973 + 2 C2 25.1150 6.3860 49.1067 C.3 1 <0> -0.0541 + 3 C3 24.3755 5.1760 48.5601 C.3 1 <0> -0.3274 + 4 S1 22.6130 5.3861 48.6785 S.o2 1 <0> 1.4540 + 5 O1 22.2762 6.5634 47.8999 O.2 1 <0> -0.6414 + 6 O2 22.2478 5.2993 50.0785 O.2 1 <0> -0.6414 + 7 N1 22.0812 4.0029 47.8112 N.pl3 1 <0> -0.7731 + 8 C4 21.8667 2.7968 48.5448 C.ar 1 <0> 0.0994 + 9 C5 22.5945 1.6505 48.2252 C.ar 1 <0> -0.1119 + 10 C6 22.3868 0.4707 48.9396 C.ar 1 <0> -0.1586 + 11 C7 21.4512 0.4370 49.9736 C.ar 1 <0> 0.1595 + 12 F1 21.2604 -0.7030 50.6527 F 1 <0> -0.1215 + 13 C8 20.7233 1.5833 50.2932 C.ar 1 <0> -0.2107 + 14 C9 20.9311 2.7631 49.5787 C.ar 1 <0> 0.1508 + 15 F2 20.2316 3.8662 49.8857 F 1 <0> -0.1203 + 16 C10 19.7304 1.5475 51.3906 C.2 1 <0> 0.6288 + 17 O3 18.7489 2.2819 51.3345 O.2 1 <0> -0.5109 + 18 C11 19.8887 0.6748 52.5185 C.2 1 <0> -0.2253 + 19 C12 18.8416 0.1382 53.2363 C.2 1 <0> 0.0814 + 20 N2 19.3656 -0.6392 54.2364 N.pl3 1 <0> -0.6652 + 21 C13 20.7338 -0.6106 54.1714 C.ar 1 <0> 0.5409 + 22 C14 21.0947 0.2059 53.1035 C.ar 1 <0> -0.1542 + 23 N3 21.5595 -1.2672 55.0081 N.ar 1 <0> -0.6606 + 24 C15 22.8672 -1.0675 54.7223 C.ar 1 <0> 0.4231 + 25 C16 23.3658 -0.2819 53.6918 C.ar 1 <0> -0.1684 + 26 C17 22.4663 0.3761 52.8550 C.ar 1 <0> -0.0325 + 27 C18 24.7904 -0.1480 53.4907 C.ar 1 <0> -0.0283 + 28 C19 25.3104 1.0260 52.9456 C.ar 1 <0> -0.1127 + 29 C20 26.6856 1.1553 52.7514 C.ar 1 <0> -0.1227 + 30 C21 27.5408 0.1107 53.1023 C.ar 1 <0> 0.0189 + 31 Cl1 29.2376 0.2701 52.8627 Cl 1 <0> -0.0923 + 32 C22 27.0207 -1.0633 53.6474 C.ar 1 <0> -0.1227 + 33 C23 25.6455 -1.1926 53.8415 C.ar 1 <0> -0.1127 + 34 H1 27.1334 7.0902 49.4051 H 1 <0> 0.0416 + 35 H2 26.9519 5.3360 49.5783 H 1 <0> 0.0416 + 36 H3 26.9321 6.0765 47.9655 H 1 <0> 0.0416 + 37 H4 24.8175 7.2860 48.5558 H 1 <0> 0.0606 + 38 H5 24.8372 6.5518 50.1543 H 1 <0> 0.0606 + 39 H6 24.6057 5.0125 47.5031 H 1 <0> 0.1157 + 40 H7 24.6259 4.2699 49.1197 H 1 <0> 0.1157 + 41 H8 22.5331 3.8565 46.8984 H 1 <0> 0.4676 + 42 H9 23.3260 1.6664 47.4214 H 1 <0> 0.1732 + 43 H10 22.9533 -0.4219 48.6910 H 1 <0> 0.1646 + 44 H11 17.7703 0.2379 53.1274 H 1 <0> 0.1772 + 45 H12 18.8262 -1.1544 54.9181 H 1 <0> 0.4720 + 46 H13 23.5435 -1.5953 55.3921 H 1 <0> 0.0285 + 47 H14 22.8087 1.0017 52.0358 H 1 <0> 0.1675 + 48 H15 24.6566 1.8490 52.6669 H 1 <0> 0.1417 + 49 H16 27.0770 2.0758 52.3257 H 1 <0> 0.1489 + 50 H17 27.6754 -1.8853 53.9254 H 1 <0> 0.1489 + 51 H18 25.2552 -2.1139 54.2673 H 1 <0> 0.1417 @BOND 1 1 2 1 2 2 3 1 @@ -2271,61 +2271,61 @@ SMALL USER_CHARGES @ATOM - 1 N1 25.1922 4.1972 47.4001 N.pl3 1 <0> -0.9667 - 2 C1 24.3871 3.8151 48.4953 C.ar 1 <0> 0.8932 - 3 N2 24.7169 4.3333 49.6938 N.ar 1 <0> -0.7654 - 4 C2 23.9275 3.9473 50.7176 C.ar 1 <0> 0.5616 - 5 C3 22.8565 3.0882 50.5783 C.ar 1 <0> -0.4074 - 6 C4 22.6235 2.6272 49.2987 C.ar 1 <0> 0.4696 - 7 N3 23.3715 2.9716 48.2299 N.ar 1 <0> -0.7537 - 8 C5 24.2840 4.5058 52.0004 C.2 1 <0> -0.2641 - 9 S1 23.1385 5.4682 52.8388 S.3 1 <0> -0.0305 - 10 C6 24.2781 5.6785 54.1045 C.2 1 <0> 0.3991 - 11 C7 23.8903 6.5287 55.3256 C.3 1 <0> -0.0848 - 12 C8 22.6575 5.9096 56.0192 C.3 1 <0> -0.0889 - 13 C9 23.5498 7.9648 54.8720 C.3 1 <0> -0.0889 - 14 C10 25.0053 6.6390 56.3902 C.3 1 <0> -0.0889 - 15 N4 25.4416 5.0867 53.9490 N.2 1 <0> -0.6055 - 16 C11 25.4430 4.4145 52.7424 C.2 1 <0> 0.4078 - 17 C12 26.5985 3.6763 52.3128 C.ar 1 <0> -0.1365 - 18 C13 27.2383 4.0217 51.1224 C.ar 1 <0> -0.0847 - 19 C14 28.3603 3.3081 50.7012 C.ar 1 <0> -0.1292 - 20 C15 28.8426 2.2491 51.4704 C.ar 1 <0> -0.1097 - 21 C16 28.2027 1.9037 52.6608 C.ar 1 <0> 0.0961 - 22 C17 27.0807 2.6173 53.0819 C.ar 1 <0> 0.1419 - 23 F1 26.4687 2.2804 54.2282 F 1 <0> -0.1261 - 24 N5 28.6990 0.8184 53.4447 N.pl3 1 <0> -0.7810 - 25 S2 29.8796 1.1419 54.6569 S.o2 1 <0> 1.5139 - 26 O1 29.7933 2.5389 55.0395 O.2 1 <0> -0.6307 - 27 O2 29.8394 0.1118 55.6770 O.2 1 <0> -0.6307 - 28 C18 31.3900 0.9498 53.7544 C.ar 1 <0> -0.4337 - 29 C19 31.4520 0.0633 52.6792 C.ar 1 <0> 0.2591 - 30 F2 30.3746 -0.6488 52.3204 F 1 <0> -0.1093 - 31 C20 32.6424 -0.0882 51.9681 C.ar 1 <0> -0.2116 - 32 C21 33.7707 0.6468 52.3320 C.ar 1 <0> -0.0245 - 33 C22 33.7085 1.5333 53.4072 C.ar 1 <0> -0.2116 - 34 C23 32.5182 1.6848 54.1184 C.ar 1 <0> 0.2591 - 35 F3 32.4707 2.5400 55.1494 F 1 <0> -0.1093 - 36 H1 25.9415 4.8651 47.5250 H 1 <0> 0.4493 - 37 H2 24.9681 3.8800 46.4661 H 1 <0> 0.4493 - 38 H3 22.2310 2.7871 51.4094 H 1 <0> 0.1614 - 39 H4 21.8037 1.9478 49.0910 H 1 <0> 0.0280 - 40 H5 22.3597 6.4979 56.8950 H 1 <0> 0.0443 - 41 H6 21.7878 5.8626 55.3546 H 1 <0> 0.0443 - 42 H7 22.8675 4.8884 56.3589 H 1 <0> 0.0443 - 43 H8 23.2667 8.6087 55.7118 H 1 <0> 0.0443 - 44 H9 24.4080 8.4382 54.3808 H 1 <0> 0.0443 - 45 H10 22.7156 7.9663 54.1605 H 1 <0> 0.0443 - 46 H11 24.6817 7.2534 57.2390 H 1 <0> 0.0443 - 47 H12 25.2796 5.6561 56.7908 H 1 <0> 0.0443 - 48 H13 25.9090 7.1057 55.9812 H 1 <0> 0.0443 - 49 H14 26.8749 4.8444 50.5111 H 1 <0> 0.1531 - 50 H15 28.8588 3.5771 49.7744 H 1 <0> 0.1443 - 51 H16 29.7178 1.6994 51.1338 H 1 <0> 0.1477 - 52 H17 28.0031 0.0942 53.6857 H 1 <0> 0.4668 - 53 H18 32.6902 -0.7787 51.1312 H 1 <0> 0.1619 - 54 H19 34.6972 0.5288 51.7779 H 1 <0> 0.1493 - 55 H20 34.5872 2.1051 53.6908 H 1 <0> 0.1619 + 1 N1 23.6689 -1.3445 55.9941 N.pl3 1 <0> -0.9667 + 2 C1 22.5884 -1.1362 55.1094 C.ar 1 <0> 0.8932 + 3 N2 22.8249 -0.3422 54.0477 N.ar 1 <0> -0.7654 + 4 C2 21.7714 -0.1646 53.2238 C.ar 1 <0> 0.5616 + 5 C3 20.5335 -0.7395 53.4271 C.ar 1 <0> -0.4074 + 6 C4 20.4206 -1.5317 54.5514 C.ar 1 <0> 0.4696 + 7 N3 21.4314 -1.7528 55.4173 N.ar 1 <0> -0.7537 + 8 C5 22.0296 0.6866 52.0864 C.2 1 <0> -0.2641 + 9 S1 20.7660 0.9892 50.9669 S.3 1 <0> -0.0305 + 10 C6 21.8392 1.9737 50.0592 C.2 1 <0> 0.3991 + 11 C7 21.3291 2.6484 48.7751 C.3 1 <0> -0.0848 + 12 C8 20.1466 3.5819 49.1135 C.3 1 <0> -0.0889 + 13 C9 20.8557 1.5716 47.7749 C.3 1 <0> -0.0889 + 14 C10 22.3942 3.5047 48.0532 C.3 1 <0> -0.0889 + 15 N4 23.0618 2.0931 50.5273 N.2 1 <0> -0.6055 + 16 C11 23.1690 1.3549 51.6898 C.2 1 <0> 0.4078 + 17 C12 24.4069 1.3038 52.4174 C.ar 1 <0> -0.1365 + 18 C13 24.6633 2.2440 53.4155 C.ar 1 <0> -0.0847 + 19 C14 25.8635 2.1985 54.1247 C.ar 1 <0> -0.1292 + 20 C15 26.8074 1.2129 53.8359 C.ar 1 <0> -0.1097 + 21 C16 26.5510 0.2728 52.8378 C.ar 1 <0> 0.0961 + 22 C17 25.3508 0.3183 52.1286 C.ar 1 <0> 0.1419 + 23 F1 25.1093 -0.5888 51.1689 F 1 <0> -0.1261 + 24 N5 27.5201 -0.7339 52.5446 N.pl3 1 <0> -0.7810 + 25 S2 28.5507 -1.2873 53.8093 S.o2 1 <0> 1.5139 + 26 O1 27.9170 -1.0188 55.0867 O.2 1 <0> -0.6307 + 27 O2 29.0314 -2.6225 53.5101 O.2 1 <0> -0.6307 + 28 C18 29.9220 -0.1764 53.6737 C.ar 1 <0> -0.4337 + 29 C19 30.2622 0.3634 52.4333 C.ar 1 <0> 0.2591 + 30 F2 29.5585 0.0480 51.3370 F 1 <0> -0.1093 + 31 C20 31.3430 1.2387 52.3265 C.ar 1 <0> -0.2116 + 32 C21 32.0835 1.5742 53.4599 C.ar 1 <0> -0.0245 + 33 C22 31.7432 1.0343 54.7003 C.ar 1 <0> -0.2116 + 34 C23 30.6625 0.1590 54.8072 C.ar 1 <0> 0.2591 + 35 F3 30.3449 -0.3530 56.0046 F 1 <0> -0.1093 + 36 H1 24.5774 -0.9477 55.7936 H 1 <0> 0.4493 + 37 H2 23.5693 -1.9681 56.7843 H 1 <0> 0.4493 + 38 H3 19.6965 -0.5883 52.7569 H 1 <0> 0.1614 + 39 H4 19.4859 -2.0259 54.7942 H 1 <0> 0.0280 + 40 H5 19.7633 4.0766 48.2134 H 1 <0> 0.0443 + 41 H6 19.3068 3.0410 49.5633 H 1 <0> 0.0443 + 42 H7 20.4507 4.3634 49.8199 H 1 <0> 0.0443 + 43 H8 20.4824 2.0077 46.8419 H 1 <0> 0.0443 + 44 H9 21.6748 0.8941 47.5064 H 1 <0> 0.0443 + 45 H10 20.0476 0.9654 48.2011 H 1 <0> 0.0443 + 46 H11 21.9834 3.9638 47.1459 H 1 <0> 0.0443 + 47 H12 22.7565 4.3199 48.6904 H 1 <0> 0.0443 + 48 H13 23.2567 2.9016 47.7465 H 1 <0> 0.0443 + 49 H14 23.9382 3.0189 53.6527 H 1 <0> 0.1531 + 50 H15 26.0632 2.9303 54.9021 H 1 <0> 0.1443 + 51 H16 27.7395 1.1857 54.3944 H 1 <0> 0.1477 + 52 H17 27.2156 -1.4567 51.8726 H 1 <0> 0.4668 + 53 H18 31.6076 1.6585 51.3605 H 1 <0> 0.1619 + 54 H19 32.9247 2.2560 53.3763 H 1 <0> 0.1493 + 55 H20 32.3202 1.2952 55.5826 H 1 <0> 0.1619 @BOND 1 1 2 1 2 2 7 ar @@ -2392,47 +2392,47 @@ SMALL USER_CHARGES @ATOM - 1 C1 35.6418 -0.3063 50.1553 C.2 1 <0> -0.1585 - 2 C2 36.5591 -0.7684 49.2355 C.2 1 <0> -0.0004 - 3 N1 35.9501 -1.7332 48.4746 N.pl3 1 <0> -0.6775 - 4 C3 34.6559 -1.8952 48.8923 C.ar 1 <0> 0.5701 - 5 C4 34.4317 -1.0155 49.9443 C.ar 1 <0> -0.3121 - 6 N2 33.7706 -2.7591 48.3656 N.ar 1 <0> -0.6994 - 7 C5 32.5814 -2.6791 48.9965 C.ar 1 <0> 0.6409 - 8 N3 32.2220 -1.8785 50.0251 N.ar 1 <0> -0.7080 - 9 C6 33.1581 -1.0309 50.5111 C.ar 1 <0> 0.5812 - 10 C7 32.8117 -0.1686 51.5979 C.2 1 <0> -0.3306 - 11 C8 33.5894 0.3735 52.6386 C.2 1 <0> 0.3412 - 12 N4 32.8785 1.1445 53.4658 N.2 1 <0> -0.5193 - 13 N5 31.6408 1.0904 52.9450 N.pl3 1 <0> 0.0818 - 14 C9 31.5472 0.3169 51.8256 C.2 1 <0> -0.1074 - 15 C10 30.5072 1.8550 53.6113 C.3 1 <0> 0.0896 - 16 H1 29.7823 2.1432 52.8368 H 1 <0> 0.0714 - 17 C11 30.9842 3.1431 54.3116 C.3 1 <0> -0.0317 - 18 C12 31.5783 2.8672 55.6298 C.1 1 <0> 0.2060 - 19 N6 32.0452 2.6506 56.6697 N.1 1 <0> -0.3654 - 20 C13 29.7652 0.9638 54.5919 C.3 1 <0> -0.0885 - 21 C14 28.5524 1.6416 55.2218 C.3 1 <0> -0.0805 - 22 C15 27.7255 0.4844 55.7738 C.3 1 <0> -0.0795 - 23 C16 28.1166 -0.7465 54.9543 C.3 1 <0> -0.0795 - 24 C17 29.1462 -0.2667 53.9366 C.3 1 <0> -0.0805 - 25 H2 35.8319 0.4597 50.8946 H 1 <0> 0.1631 - 26 H3 37.5898 -0.4971 49.0552 H 1 <0> 0.1716 - 27 H4 36.3884 -2.2454 47.7215 H 1 <0> 0.4681 - 28 H5 31.8087 -3.3466 48.6304 H 1 <0> 0.0535 - 29 H6 34.6448 0.2413 52.8318 H 1 <0> 0.0544 - 30 H7 30.6098 0.1837 51.3018 H 1 <0> 0.1844 - 31 H8 31.7414 3.6348 53.6880 H 1 <0> 0.0987 - 32 H9 30.1616 3.8593 54.4234 H 1 <0> 0.0987 - 33 H10 30.4563 0.6455 55.3835 H 1 <0> 0.0655 - 34 H11 28.8325 2.3547 56.0034 H 1 <0> 0.0502 - 35 H12 27.9704 2.1830 54.4656 H 1 <0> 0.0502 - 36 H13 27.9604 0.3173 56.8313 H 1 <0> 0.0444 - 37 H14 26.6533 0.6949 55.7064 H 1 <0> 0.0444 - 38 H15 28.5565 -1.5047 55.6126 H 1 <0> 0.0444 - 39 H16 27.2507 -1.2010 54.4626 H 1 <0> 0.0444 - 40 H17 29.8890 -1.0379 53.7105 H 1 <0> 0.0502 - 41 H18 28.6428 0.0002 52.9992 H 1 <0> 0.0502 + 1 C1 24.2975 0.5146 52.5003 C.2 1 <0> -0.1585 + 2 C2 25.6641 0.6435 52.3705 C.2 1 <0> -0.0004 + 3 N1 26.2556 -0.0239 53.4123 N.pl3 1 <0> -0.6775 + 4 C3 25.2884 -0.5798 54.2069 C.ar 1 <0> 0.5701 + 5 C4 24.0506 -0.2604 53.6623 C.ar 1 <0> -0.3121 + 6 N2 25.5146 -1.3047 55.3163 N.ar 1 <0> -0.6994 + 7 C5 24.3559 -1.7106 55.8744 C.ar 1 <0> 0.6409 + 8 N3 23.0903 -1.4777 55.4596 N.ar 1 <0> -0.7080 + 9 C6 22.9288 -0.7412 54.3360 C.ar 1 <0> 0.5812 + 10 C7 21.6037 -0.4769 53.8679 C.2 1 <0> -0.3306 + 11 C8 20.5189 0.1854 54.4732 C.2 1 <0> 0.3412 + 12 N4 19.4361 0.2220 53.6920 N.2 1 <0> -0.5193 + 13 N5 19.8382 -0.4221 52.5831 N.pl3 1 <0> 0.0818 + 14 C9 21.1284 -0.8609 52.6378 C.2 1 <0> -0.1074 + 15 C10 18.8728 -0.5993 51.4210 C.3 1 <0> 0.0896 + 16 H1 18.7414 -1.6758 51.2417 H 1 <0> 0.0714 + 17 C11 19.3868 0.0359 50.1135 C.3 1 <0> -0.0317 + 18 C12 19.6062 1.4847 50.2527 C.1 1 <0> 0.2060 + 19 N6 19.7779 2.6271 50.3612 N.1 1 <0> -0.3654 + 20 C13 17.5033 -0.0465 51.7748 C.3 1 <0> -0.0885 + 21 C14 16.6068 0.1631 50.5584 C.3 1 <0> -0.0805 + 22 C15 15.2021 0.2620 51.1454 C.3 1 <0> -0.0795 + 23 C16 15.2480 -0.4753 52.4848 C.3 1 <0> -0.0795 + 24 C17 16.6733 -0.9981 52.6305 C.3 1 <0> -0.0805 + 25 H2 23.5647 0.9359 51.8258 H 1 <0> 0.1631 + 26 H3 26.2674 1.1506 51.6307 H 1 <0> 0.1716 + 27 H4 27.2516 -0.0952 53.5693 H 1 <0> 0.4681 + 28 H5 24.4511 -2.3035 56.7777 H 1 <0> 0.0535 + 29 H6 20.4687 0.6444 55.4508 H 1 <0> 0.0544 + 30 H7 21.5838 -1.3954 51.8145 H 1 <0> 0.1844 + 31 H8 20.3391 -0.4320 49.8339 H 1 <0> 0.0987 + 32 H9 18.6939 -0.1515 49.2848 H 1 <0> 0.0987 + 33 H10 17.6257 0.9069 52.3054 H 1 <0> 0.0655 + 34 H11 16.8776 1.0585 49.9903 H 1 <0> 0.0502 + 35 H12 16.6628 -0.6961 49.8787 H 1 <0> 0.0502 + 36 H13 14.9287 1.3111 51.3074 H 1 <0> 0.0444 + 37 H14 14.4575 -0.1690 50.4684 H 1 <0> 0.0444 + 38 H15 15.0127 0.2207 53.2985 H 1 <0> 0.0444 + 39 H16 14.5176 -1.2894 52.5274 H 1 <0> 0.0444 + 40 H17 16.9995 -1.0131 53.6749 H 1 <0> 0.0502 + 41 H18 16.7320 -2.0236 52.2452 H 1 <0> 0.0502 @BOND 1 1 5 1 2 1 2 2 @@ -2485,49 +2485,49 @@ SMALL USER_CHARGES @ATOM - 1 C1 34.7015 2.5793 51.2840 C.3 1 <0> -0.0919 - 2 C2 33.5993 2.2886 52.3040 C.3 1 <0> -0.0792 - 3 H1 32.7127 2.8790 51.9902 H 1 <0> 0.0730 - 4 C3 33.9902 2.7930 53.6990 C.3 1 <0> -0.0953 - 5 C4 32.8088 2.6790 54.6641 C.3 1 <0> 0.0918 - 6 N1 32.0016 1.4763 54.4523 N.am 1 <0> -0.4747 - 7 C5 30.7196 1.4256 54.9990 C.2 1 <0> 0.6658 - 8 O1 30.2172 2.3405 55.6570 O.2 1 <0> -0.5829 - 9 C6 29.9261 0.1681 54.7507 C.3 1 <0> -0.0873 - 10 C7 29.7518 -0.0215 53.3166 C.1 1 <0> 0.2190 - 11 N2 29.6039 -0.1870 52.1776 N.1 1 <0> -0.3443 - 12 C8 32.6695 0.3760 53.7536 C.3 1 <0> 0.0886 - 13 C9 33.1446 0.8076 52.3573 C.3 1 <0> 0.2500 - 14 H2 32.2940 0.6719 51.6539 H 1 <0> 0.0656 - 15 N3 34.1904 -0.1018 51.9326 N.pl3 1 <0> -0.8092 - 16 C10 35.3928 -0.2076 52.7549 C.3 1 <0> 0.2114 - 17 C11 34.0536 -0.8718 50.7735 C.ar 1 <0> 0.7494 - 18 N4 32.8233 -1.2646 50.3700 N.ar 1 <0> -0.7855 - 19 C12 32.7458 -2.0071 49.2427 C.ar 1 <0> 0.6720 - 20 N5 33.7439 -2.4257 48.4381 N.ar 1 <0> -0.7297 - 21 C13 34.9378 -2.0046 48.8906 C.ar 1 <0> 0.5907 - 22 C14 35.1719 -1.2398 50.0268 C.ar 1 <0> -0.3614 - 23 N6 36.1457 -2.2625 48.2987 N.pl3 1 <0> -0.6743 - 24 C15 37.1478 -1.6788 49.0307 C.2 1 <0> -0.0140 - 25 C16 36.5736 -1.0385 50.1083 C.2 1 <0> -0.1552 - 26 H3 35.6117 2.0259 51.5335 H 1 <0> 0.0392 - 27 H4 34.3833 2.2843 50.2796 H 1 <0> 0.0392 - 28 H5 34.9404 3.6469 51.2702 H 1 <0> 0.0392 - 29 H6 34.8346 2.2200 54.0916 H 1 <0> 0.0516 - 30 H7 34.3068 3.8375 53.6430 H 1 <0> 0.0516 - 31 H8 33.1790 2.7230 55.7020 H 1 <0> 0.0483 - 32 H9 32.1350 3.5452 54.5416 H 1 <0> 0.0483 - 33 H10 30.4769 -0.6575 55.1971 H 1 <0> 0.0938 - 34 H11 28.9693 0.2820 55.2562 H 1 <0> 0.0938 - 35 H12 33.5084 -0.0304 54.3226 H 1 <0> 0.0606 - 36 H13 31.9349 -0.4330 53.6596 H 1 <0> 0.0606 - 37 H14 36.0687 -0.9247 52.3002 H 1 <0> 0.0443 - 38 H15 35.1140 -0.5411 53.7497 H 1 <0> 0.0443 - 39 H16 35.8698 0.7657 52.8126 H 1 <0> 0.0443 - 40 H17 31.7461 -2.3057 48.9461 H 1 <0> 0.0498 - 41 H18 36.2775 -2.7991 47.4526 H 1 <0> 0.4674 - 42 H19 38.1792 -1.7709 48.7208 H 1 <0> 0.1714 - 43 H20 37.1131 -0.4877 50.8665 H 1 <0> 0.1598 + 1 C1 24.4537 2.5766 53.3687 C.3 1 <0> -0.0919 + 2 C2 25.8601 1.9828 53.4640 C.3 1 <0> -0.0792 + 3 H1 26.3612 2.4891 54.3159 H 1 <0> 0.0730 + 4 C3 26.6846 2.3112 52.2127 C.3 1 <0> -0.0953 + 5 C4 28.1425 1.8881 52.4016 C.3 1 <0> 0.0918 + 6 N1 28.2908 0.6349 53.1436 N.am 1 <0> -0.4747 + 7 C5 29.5345 0.3256 53.6936 C.2 1 <0> 0.6658 + 8 O1 29.7647 -0.7028 54.3355 O.2 1 <0> -0.5829 + 9 C6 30.6416 1.3241 53.4703 C.3 1 <0> -0.0873 + 10 C7 30.6474 2.2945 54.5572 C.1 1 <0> 0.2190 + 11 N2 30.6655 3.0754 55.4153 N.1 1 <0> -0.3443 + 12 C8 27.1174 -0.2414 53.1544 C.3 1 <0> 0.0886 + 13 C9 25.8991 0.4639 53.7709 C.3 1 <0> 0.2500 + 14 H2 25.9505 0.3256 54.8731 H 1 <0> 0.0656 + 15 N3 24.7028 -0.2172 53.3172 N.pl3 1 <0> -0.8092 + 16 C10 24.4471 -0.2861 51.8809 C.3 1 <0> 0.2114 + 17 C11 23.8177 -0.8077 54.2244 C.ar 1 <0> 0.7494 + 18 N4 24.2544 -1.7911 55.0448 N.ar 1 <0> -0.7855 + 19 C12 23.3589 -2.3285 55.9036 C.ar 1 <0> 0.6720 + 20 N5 22.0565 -2.0190 56.0672 N.ar 1 <0> -0.7297 + 21 C13 21.6839 -1.0383 55.2264 C.ar 1 <0> 0.5907 + 22 C14 22.4882 -0.3941 54.2944 C.ar 1 <0> -0.3614 + 23 N6 20.4275 -0.4991 55.1447 N.pl3 1 <0> -0.6743 + 24 C15 20.4102 0.4768 54.1813 C.2 1 <0> -0.0140 + 25 C16 21.6740 0.5632 53.6367 C.2 1 <0> -0.1552 + 26 H3 23.8988 2.1198 52.5437 H 1 <0> 0.0392 + 27 H4 23.8990 2.4020 54.2954 H 1 <0> 0.0392 + 28 H5 24.5031 3.6556 53.1947 H 1 <0> 0.0392 + 29 H6 26.2713 1.8038 51.3368 H 1 <0> 0.0516 + 30 H7 26.6469 3.3847 52.0120 H 1 <0> 0.0516 + 31 H8 28.6337 1.8189 51.4166 H 1 <0> 0.0483 + 32 H9 28.6917 2.6631 52.9646 H 1 <0> 0.0483 + 33 H10 31.5766 0.7690 53.4276 H 1 <0> 0.0938 + 34 H11 30.4591 1.8029 52.5104 H 1 <0> 0.0938 + 35 H12 26.8668 -0.6140 52.1589 H 1 <0> 0.0606 + 36 H13 27.3811 -1.1179 53.7586 H 1 <0> 0.0606 + 37 H14 23.5198 -0.8246 51.7135 H 1 <0> 0.0443 + 38 H15 25.2692 -0.8059 51.3988 H 1 <0> 0.0443 + 39 H16 24.3662 0.7219 51.4863 H 1 <0> 0.0443 + 40 H17 23.7400 -3.1139 56.5473 H 1 <0> 0.0498 + 41 H18 19.6362 -0.7769 55.7083 H 1 <0> 0.4674 + 42 H19 19.5016 1.0222 53.9684 H 1 <0> 0.1714 + 43 H20 21.9694 1.2452 52.8512 H 1 <0> 0.1598 @BOND 1 1 2 1 2 2 3 1 @@ -2581,67 +2581,67 @@ SMALL USER_CHARGES @ATOM - 1 C1 36.2291 -1.1815 48.1460 C.3 1 <0> 0.1210 - 2 O1 35.0374 -1.8886 48.4684 O.3 1 <0> -0.3459 - 3 C2 34.2893 -1.3942 49.4940 C.ar 1 <0> 0.1002 - 4 C3 34.7178 -0.2450 50.1631 C.ar 1 <0> -0.1885 - 5 C4 33.1102 -2.0219 49.8760 C.ar 1 <0> 0.0750 - 6 O2 32.6785 -3.1422 49.2345 O.3 1 <0> -0.3393 - 7 C5 31.4577 -3.7222 49.6914 C.3 1 <0> 0.1173 - 8 C6 32.3624 -1.4984 50.9269 C.ar 1 <0> -0.0984 - 9 C7 32.7936 -0.3425 51.5997 C.ar 1 <0> -0.1574 - 10 C8 33.9897 0.3002 51.2170 C.ar 1 <0> 0.4159 - 11 C9 32.0605 0.2057 52.6607 C.ar 1 <0> 0.1706 - 12 C10 32.5130 1.3482 53.3048 C.ar 1 <0> -0.3309 - 13 C11 33.6942 1.9063 52.8597 C.ar 1 <0> 0.4415 - 14 N1 34.4313 1.4090 51.8403 N.ar 1 <0> -0.6766 - 15 O3 30.8938 -0.3575 53.0894 O.3 1 <0> -0.2420 - 16 C12 29.7495 0.4173 53.0309 C.ar 1 <0> 0.0429 - 17 C13 28.8703 0.4452 54.1134 C.ar 1 <0> -0.1009 - 18 C14 27.7161 1.2262 54.0546 C.ar 1 <0> -0.1613 - 19 C15 27.4411 1.9794 52.9132 C.ar 1 <0> 0.0733 - 20 C16 28.3203 1.9515 51.8306 C.ar 1 <0> -0.1613 - 21 C17 29.4745 1.1704 51.8895 C.ar 1 <0> -0.1009 - 22 N2 26.2847 2.7577 52.8529 N.am 1 <0> -0.4594 - 23 C18 25.8441 3.5726 51.8016 C.2 1 <0> 0.7113 - 24 O4 26.3939 3.7576 50.7206 O.2 1 <0> -0.5686 - 25 C19 24.5383 4.2518 52.1300 C.3 1 <0> -0.2958 - 26 C20 23.3507 3.8151 51.3161 C.3 1 <0> -0.0970 - 27 C21 23.9784 5.1482 51.0593 C.3 1 <0> -0.0970 - 28 C22 24.3273 4.6218 53.5320 C.2 1 <0> 0.7102 - 29 O5 24.3194 3.7794 54.4544 O.2 1 <0> -0.5801 - 30 N3 24.1363 6.0029 53.7065 N.am 1 <0> -0.4605 - 31 C23 23.9061 6.7285 54.8994 C.ar 1 <0> 0.0530 - 32 C24 23.1530 7.9021 54.8676 C.ar 1 <0> -0.1433 - 33 C25 22.9266 8.6177 56.0434 C.ar 1 <0> -0.1378 - 34 C26 23.4535 8.1597 57.2509 C.ar 1 <0> 0.1006 - 35 F1 23.2385 8.8482 58.3795 F 1 <0> -0.1396 - 36 C27 24.2068 6.9860 57.2827 C.ar 1 <0> -0.1378 - 37 C28 24.4331 6.2705 56.1070 C.ar 1 <0> -0.1433 - 38 H1 36.7334 -1.6768 47.3126 H 1 <0> 0.0438 - 39 H2 36.8857 -1.1550 49.0193 H 1 <0> 0.0438 - 40 H3 35.9694 -0.1604 47.8567 H 1 <0> 0.0438 - 41 H4 35.6449 0.2329 49.8498 H 1 <0> 0.1650 - 42 H5 31.2381 -4.6041 49.0913 H 1 <0> 0.0436 - 43 H6 30.6595 -2.9868 49.5987 H 1 <0> 0.0436 - 44 H7 31.5807 -4.0060 50.7357 H 1 <0> 0.0436 - 45 H8 31.4412 -2.0005 51.2150 H 1 <0> 0.1643 - 46 H9 31.9639 1.7910 54.1282 H 1 <0> 0.1586 - 47 H10 34.0971 2.7996 53.3255 H 1 <0> 0.0242 - 48 H11 29.0796 -0.1387 55.0055 H 1 <0> 0.1546 - 49 H12 27.0373 1.2400 54.9036 H 1 <0> 0.1579 - 50 H13 28.1156 2.5339 50.9360 H 1 <0> 0.1579 - 51 H14 30.1557 1.1534 51.0430 H 1 <0> 0.1546 - 52 H15 25.6759 2.7341 53.6791 H 1 <0> 0.3319 - 53 H16 23.4727 3.0477 50.5604 H 1 <0> 0.0906 - 54 H17 22.3827 3.8003 51.8035 H 1 <0> 0.0906 - 55 H18 24.5226 5.2775 50.1308 H 1 <0> 0.0906 - 56 H19 23.4325 6.0302 51.3739 H 1 <0> 0.0906 - 57 H20 24.1679 6.5598 52.8551 H 1 <0> 0.3220 - 58 H21 22.7373 8.2684 53.9323 H 1 <0> 0.1556 - 59 H22 22.3406 9.5317 56.0195 H 1 <0> 0.1521 - 60 H23 24.6167 6.6303 58.2234 H 1 <0> 0.1521 - 61 H24 25.0215 5.3571 56.1437 H 1 <0> 0.1556 + 1 C1 28.2610 4.0116 52.4735 C.3 1 <0> 0.1210 + 2 O1 27.3061 3.3585 51.6453 O.3 1 <0> -0.3459 + 3 C2 26.6677 2.2796 52.1787 C.ar 1 <0> 0.1002 + 4 C3 27.2200 1.0067 52.0157 C.ar 1 <0> -0.1885 + 5 C4 25.4783 2.4366 52.8794 C.ar 1 <0> 0.0750 + 6 O2 24.9270 3.6699 53.0475 O.3 1 <0> -0.3393 + 7 C5 24.0093 4.1122 52.0487 C.3 1 <0> 0.1173 + 8 C6 24.8441 1.3196 53.4154 C.ar 1 <0> -0.0984 + 9 C7 25.3998 0.0393 53.2513 C.ar 1 <0> -0.1574 + 10 C8 26.6072 -0.1276 52.5412 C.ar 1 <0> 0.4159 + 11 C9 24.7824 -1.1021 53.7804 C.ar 1 <0> 0.1706 + 12 C10 25.3564 -2.3525 53.6012 C.ar 1 <0> -0.3309 + 13 C11 26.5388 -2.4161 52.8923 C.ar 1 <0> 0.4415 + 14 N1 27.1666 -1.3397 52.3657 N.ar 1 <0> -0.6766 + 15 O3 23.6131 -1.0230 54.4795 O.3 1 <0> -0.2420 + 16 C12 22.5114 -0.4997 53.8272 C.ar 1 <0> 0.0429 + 17 C13 21.6985 0.4336 54.4705 C.ar 1 <0> -0.1009 + 18 C14 20.5872 0.9612 53.8130 C.ar 1 <0> -0.1613 + 19 C15 20.2888 0.5555 52.5122 C.ar 1 <0> 0.0733 + 20 C16 21.1017 -0.3778 51.8690 C.ar 1 <0> -0.1613 + 21 C17 22.2130 -0.9055 52.5265 C.ar 1 <0> -0.1009 + 22 N2 19.1751 1.0805 51.8560 N.am 1 <0> -0.4594 + 23 C18 18.7202 0.7964 50.5614 C.2 1 <0> 0.7113 + 24 O4 19.2164 0.0219 49.7497 O.2 1 <0> -0.5686 + 25 C19 17.4743 1.5759 50.2229 C.3 1 <0> -0.2958 + 26 C20 16.8114 1.2172 48.9209 C.3 1 <0> -0.0970 + 27 C21 17.5788 2.4958 49.0371 C.3 1 <0> -0.0970 + 28 C22 16.6295 1.9813 51.3495 C.2 1 <0> 0.7102 + 29 O5 17.0461 2.7151 52.2706 O.2 1 <0> -0.5801 + 30 N3 15.3293 1.4543 51.2707 N.am 1 <0> -0.4605 + 31 C23 14.2428 1.6215 52.1618 C.ar 1 <0> 0.0530 + 32 C24 13.0206 1.0045 51.8950 C.ar 1 <0> -0.1433 + 33 C25 11.9495 1.1699 52.7730 C.ar 1 <0> -0.1378 + 34 C26 12.1005 1.9522 53.9179 C.ar 1 <0> 0.1006 + 35 F1 11.0712 2.1131 54.7597 F 1 <0> -0.1396 + 36 C27 13.3228 2.5691 54.1848 C.ar 1 <0> -0.1378 + 37 C28 14.3939 2.4038 53.3067 C.ar 1 <0> -0.1433 + 38 H1 28.6980 4.8543 51.9322 H 1 <0> 0.0438 + 39 H2 29.0428 3.3030 52.7584 H 1 <0> 0.0438 + 40 H3 27.7600 4.3792 53.3721 H 1 <0> 0.0438 + 41 H4 28.1526 0.9031 51.4629 H 1 <0> 0.1650 + 42 H5 23.6515 5.1066 52.3118 H 1 <0> 0.0436 + 43 H6 23.1796 3.4084 51.9932 H 1 <0> 0.0436 + 44 H7 24.5304 4.1469 51.0930 H 1 <0> 0.0436 + 45 H8 23.9133 1.4578 53.9618 H 1 <0> 0.1643 + 46 H9 24.8979 -3.2501 54.0004 H 1 <0> 0.1586 + 47 H10 27.0332 -3.3665 52.7202 H 1 <0> 0.0242 + 48 H11 21.9264 0.7540 55.4834 H 1 <0> 0.1546 + 49 H12 19.9599 1.6873 54.3240 H 1 <0> 0.1579 + 50 H13 20.8781 -0.7015 50.8557 H 1 <0> 0.1579 + 51 H14 22.8426 -1.6318 52.0197 H 1 <0> 0.1546 + 52 H15 18.6142 1.7602 52.3826 H 1 <0> 0.3319 + 53 H16 17.2330 0.4318 48.3042 H 1 <0> 0.0906 + 54 H17 15.7307 1.2819 48.8701 H 1 <0> 0.0906 + 55 H18 18.5164 2.5705 48.4985 H 1 <0> 0.0906 + 56 H19 17.0141 3.4206 49.0643 H 1 <0> 0.0906 + 57 H20 15.1427 0.8700 50.4584 H 1 <0> 0.3220 + 58 H21 12.8914 0.3924 51.0059 H 1 <0> 0.1556 + 59 H22 10.9974 0.6901 52.5660 H 1 <0> 0.1521 + 60 H23 13.4394 3.1781 55.0764 H 1 <0> 0.1521 + 61 H24 15.3418 2.8893 53.5248 H 1 <0> 0.1556 @BOND 1 1 2 1 2 2 3 1 @@ -2715,63 +2715,63 @@ SMALL USER_CHARGES @ATOM - 1 C1 37.3667 -0.5576 50.1261 C.2 1 <0> -0.1586 - 2 C2 36.1323 -0.2856 49.6975 C.2 1 <0> -0.2213 - 3 C3 35.1691 0.3225 50.6369 C.2 1 <0> 0.6627 - 4 O1 35.4608 1.4163 51.1234 O.2 1 <0> -0.5894 - 5 N1 34.0009 -0.3820 50.9142 N.am 1 <0> -0.4766 - 6 C4 33.7902 -1.6923 50.2950 C.3 1 <0> 0.0880 - 7 C5 32.4737 -1.7187 49.5223 C.3 1 <0> -0.1000 - 8 C6 31.2978 -1.2767 50.3945 C.3 1 <0> -0.1028 - 9 C7 31.5798 0.0792 51.0682 C.3 1 <0> 0.2404 - 10 H1 31.6111 0.8770 50.2972 H 1 <0> 0.0803 - 11 C8 32.9213 0.0397 51.8199 C.3 1 <0> 0.0882 - 12 N2 30.4345 0.5066 51.9673 N.pl3 1 <0> -0.4010 - 13 C9 29.9512 -0.1642 53.0511 C.ar 1 <0> 0.6083 - 14 C10 28.9137 0.6064 53.5458 C.ar 1 <0> -0.5024 - 15 N3 30.3923 -1.3344 53.5391 N.ar 1 <0> -0.7458 - 16 C11 29.6747 -1.6979 54.6240 C.ar 1 <0> 0.6960 - 17 N4 28.6426 -1.0498 55.2147 N.ar 1 <0> -0.8008 - 18 C12 28.2496 0.1264 54.6697 C.ar 1 <0> 0.7698 - 19 N5 27.1828 0.8383 55.2474 N.pl3 1 <0> -0.9659 - 20 N6 29.7884 1.6604 51.7164 N.2 1 <0> -0.4087 - 21 C13 28.8636 1.7157 52.6811 C.2 1 <0> 0.4200 - 22 C14 27.9595 2.8362 52.7427 C.ar 1 <0> -0.1299 - 23 C15 26.7430 2.7891 52.0618 C.ar 1 <0> -0.0897 - 24 C16 25.8678 3.8736 52.1217 C.ar 1 <0> -0.1582 - 25 C17 26.2090 5.0052 52.8625 C.ar 1 <0> 0.1075 - 26 C18 27.4255 5.0522 53.5434 C.ar 1 <0> -0.1582 - 27 C19 28.3008 3.9678 53.4834 C.ar 1 <0> -0.0897 - 28 O2 25.3550 6.0633 52.9208 O.3 1 <0> -0.2520 - 29 C20 24.4157 6.0771 53.9383 C.ar 1 <0> 0.0914 - 30 C21 23.1640 5.4945 53.7397 C.ar 1 <0> -0.1478 - 31 C22 22.2179 5.5081 54.7646 C.ar 1 <0> -0.1123 - 32 C23 22.5235 6.1044 55.9880 C.ar 1 <0> -0.1430 - 33 C24 23.7753 6.6870 56.1865 C.ar 1 <0> -0.1123 - 34 C25 24.7214 6.6734 55.1616 C.ar 1 <0> -0.1478 - 35 H2 38.1180 -1.0040 49.4833 H 1 <0> 0.1244 - 36 H3 37.6496 -0.3323 51.1489 H 1 <0> 0.1244 - 37 H4 35.8129 -0.4954 48.6851 H 1 <0> 0.1434 - 38 H5 34.6161 -1.9469 49.6232 H 1 <0> 0.0528 - 39 H6 33.7794 -2.4384 51.0983 H 1 <0> 0.0528 - 40 H7 32.5499 -1.0578 48.6500 H 1 <0> 0.0546 - 41 H8 32.2889 -2.7299 49.1427 H 1 <0> 0.0546 - 42 H9 30.3878 -1.2141 49.7854 H 1 <0> 0.0643 - 43 H10 31.1084 -2.0410 51.1600 H 1 <0> 0.0643 - 44 H11 33.1249 1.0008 52.2948 H 1 <0> 0.0821 - 45 H12 32.8826 -0.6963 52.6342 H 1 <0> 0.0821 - 46 H13 29.9652 -2.6352 55.0866 H 1 <0> 0.0512 - 47 H14 26.9256 1.7301 54.8706 H 1 <0> 0.4491 - 48 H15 26.7560 0.4903 56.0843 H 1 <0> 0.4491 - 49 H16 26.4626 1.9146 51.4795 H 1 <0> 0.1482 - 50 H17 24.9213 3.8309 51.5899 H 1 <0> 0.1540 - 51 H18 27.6973 5.9312 54.1217 H 1 <0> 0.1540 - 52 H19 29.2450 4.0195 54.0205 H 1 <0> 0.1482 - 53 H20 22.9204 5.0278 52.7892 H 1 <0> 0.1500 - 54 H21 21.2436 5.0537 54.6105 H 1 <0> 0.1369 - 55 H22 21.7878 6.1136 56.7866 H 1 <0> 0.1346 - 56 H23 24.0133 7.1506 57.1397 H 1 <0> 0.1369 - 57 H24 25.6946 7.1289 55.3222 H 1 <0> 0.1500 + 1 C1 31.7950 1.2234 55.3895 C.2 1 <0> -0.1586 + 2 C2 30.9768 0.9639 54.3675 C.2 1 <0> -0.2213 + 3 C3 29.5360 1.2498 54.5172 C.2 1 <0> 0.6627 + 4 O1 29.2073 2.4142 54.7500 O.2 1 <0> -0.5894 + 5 N1 28.6474 0.1855 54.3915 N.am 1 <0> -0.4766 + 6 C4 29.1711 -1.1603 54.1484 C.3 1 <0> 0.0880 + 7 C5 28.5560 -1.7589 52.8858 C.3 1 <0> -0.1000 + 8 C6 27.0278 -1.7132 52.9255 C.3 1 <0> -0.1028 + 9 C7 26.5187 -0.2930 53.2349 C.3 1 <0> 0.2404 + 10 H1 26.7500 0.3780 52.3816 H 1 <0> 0.0803 + 11 C8 27.1828 0.2524 54.5107 C.3 1 <0> 0.0882 + 12 N2 25.0041 -0.2465 53.3157 N.pl3 1 <0> -0.4010 + 13 C9 24.2091 -0.9416 54.1778 C.ar 1 <0> 0.6083 + 14 C10 22.9086 -0.5777 53.8759 C.ar 1 <0> -0.5024 + 15 N3 24.6074 -1.8037 55.1266 N.ar 1 <0> -0.7458 + 16 C11 23.5434 -2.3047 55.7906 C.ar 1 <0> 0.6960 + 17 N4 22.2276 -2.0422 55.6060 N.ar 1 <0> -0.8008 + 18 C12 21.8971 -1.1618 54.6309 C.ar 1 <0> 0.7698 + 19 N5 20.5438 -0.8550 54.4010 N.pl3 1 <0> -0.9659 + 20 N6 24.3182 0.5460 52.4711 N.2 1 <0> -0.4087 + 21 C13 23.0428 0.3400 52.8174 C.2 1 <0> 0.4200 + 22 C14 21.9904 1.0343 52.1193 C.ar 1 <0> -0.1299 + 23 C15 21.4101 0.4636 50.9865 C.ar 1 <0> -0.0897 + 24 C16 20.3913 1.1355 50.3111 C.ar 1 <0> -0.1582 + 25 C17 19.9529 2.3782 50.7683 C.ar 1 <0> 0.1075 + 26 C18 20.5333 2.9490 51.9011 C.ar 1 <0> -0.1582 + 27 C19 21.5520 2.2771 52.5765 C.ar 1 <0> -0.0897 + 28 O2 18.9588 3.0338 50.1091 O.3 1 <0> -0.2520 + 29 C20 17.6543 2.7894 50.5042 C.ar 1 <0> 0.0914 + 30 C21 16.9266 1.7594 49.9081 C.ar 1 <0> -0.1478 + 31 C22 15.6126 1.5129 50.3061 C.ar 1 <0> -0.1123 + 32 C23 15.0263 2.2965 51.3001 C.ar 1 <0> -0.1430 + 33 C24 15.7541 3.3265 51.8961 C.ar 1 <0> -0.1123 + 34 C25 17.0680 3.5730 51.4981 C.ar 1 <0> -0.1478 + 35 H2 32.8622 1.0349 55.3396 H 1 <0> 0.1244 + 36 H3 31.4001 1.6375 56.3112 H 1 <0> 0.1244 + 37 H4 31.3329 0.5514 53.4326 H 1 <0> 0.1434 + 38 H5 30.2617 -1.1468 54.0555 H 1 <0> 0.0528 + 39 H6 28.9245 -1.7728 55.0237 H 1 <0> 0.0528 + 40 H7 28.9150 -1.2067 52.0085 H 1 <0> 0.0546 + 41 H8 28.8889 -2.7964 52.7694 H 1 <0> 0.0546 + 42 H9 26.6219 -2.0598 51.9674 H 1 <0> 0.0643 + 43 H10 26.6651 -2.4139 53.6893 H 1 <0> 0.0643 + 44 H11 26.8263 1.2602 54.7296 H 1 <0> 0.0821 + 45 H12 26.9054 -0.3603 55.3790 H 1 <0> 0.0821 + 46 H13 23.7733 -3.0121 56.5803 H 1 <0> 0.0512 + 47 H14 20.3056 -0.1685 53.7113 H 1 <0> 0.4491 + 48 H15 19.8416 -1.2556 54.9928 H 1 <0> 0.4491 + 49 H16 21.7410 -0.5042 50.6171 H 1 <0> 0.1482 + 50 H17 19.9425 0.6857 49.4297 H 1 <0> 0.1540 + 51 H18 20.1964 3.9171 52.2619 H 1 <0> 0.1540 + 52 H19 21.9937 2.7349 53.4585 H 1 <0> 0.1482 + 53 H20 17.3781 1.1451 49.1339 H 1 <0> 0.1500 + 54 H21 15.0462 0.7103 49.8429 H 1 <0> 0.1369 + 55 H22 14.0040 2.1037 51.6113 H 1 <0> 0.1346 + 56 H23 15.2975 3.9361 52.6707 H 1 <0> 0.1369 + 57 H24 17.6298 4.3768 51.9659 H 1 <0> 0.1500 @BOND 1 1 2 2 2 2 3 1 @@ -2841,79 +2841,79 @@ SMALL USER_CHARGES @ATOM - 1 C1 20.6637 7.6667 57.7577 C.3 1 <0> 0.1496 - 2 N1 21.4718 6.7564 56.9485 N.3 1 <0> -0.7221 - 3 C2 22.8687 7.2050 56.8971 C.3 1 <0> 0.1624 - 4 C3 23.7164 6.2530 56.0463 C.3 1 <0> 0.1747 - 5 N2 23.1666 6.1345 54.6904 N.3 1 <0> -0.7298 - 6 C4 21.7701 5.6850 54.7416 C.3 1 <0> 0.1747 - 7 C5 20.9216 6.6359 55.5929 C.3 1 <0> 0.1624 - 8 C6 23.9750 5.2259 53.8799 C.3 1 <0> 0.1179 - 9 C7 23.7064 5.4941 52.4150 C.2 1 <0> 0.6587 - 10 O1 22.9070 6.3704 52.0755 O.2 1 <0> -0.5613 - 11 N3 24.4679 4.7062 51.5228 N.am 1 <0> -0.3950 - 12 C8 24.3667 4.8718 50.0644 C.3 1 <0> 0.0772 - 13 C9 25.3893 3.6930 51.9967 C.ar 1 <0> 0.0681 - 14 C10 26.7453 3.7810 51.6818 C.ar 1 <0> -0.1433 - 15 C11 27.6320 2.8057 52.1381 C.ar 1 <0> -0.1119 - 16 C12 27.1627 1.7424 52.9094 C.ar 1 <0> 0.0906 - 17 C13 25.8066 1.6544 53.2242 C.ar 1 <0> -0.1119 - 18 C14 24.9200 2.6297 52.7678 C.ar 1 <0> -0.1433 - 19 N4 28.0591 0.7562 53.3707 N.pl3 1 <0> -0.6223 - 20 C15 29.3925 0.6691 53.1722 C.2 1 <0> 0.3091 - 21 C16 30.2749 1.3281 54.1684 C.ar 1 <0> -0.0872 - 22 C17 30.6595 2.6568 53.9885 C.ar 1 <0> -0.0995 - 23 C18 31.4883 3.2758 54.9243 C.ar 1 <0> -0.1340 - 24 C19 31.9326 2.5661 56.0399 C.ar 1 <0> -0.1162 - 25 C20 31.5480 1.2373 56.2197 C.ar 1 <0> -0.1340 - 26 C21 30.7192 0.6184 55.2839 C.ar 1 <0> -0.0995 - 27 C22 29.9763 0.0150 52.1429 C.2 1 <0> -0.2701 - 28 C23 29.1926 -0.6970 51.0920 C.2 1 <0> 0.7171 - 29 O2 27.9818 -0.7881 51.0083 O.2 1 <0> -0.6487 - 30 N5 30.1758 -1.2212 50.2468 N.am 1 <0> -0.4707 - 31 C24 31.3902 -0.1253 51.8632 C.ar 1 <0> -0.0264 - 32 C25 31.4594 -0.8891 50.6944 C.ar 1 <0> 0.0305 - 33 C26 32.5418 0.3172 52.4861 C.ar 1 <0> -0.1153 - 34 C27 33.7699 -0.0240 51.9094 C.ar 1 <0> -0.0975 - 35 C28 33.8286 -0.7937 50.7321 C.ar 1 <0> -0.1119 - 36 C29 32.6607 -1.2371 50.1086 C.ar 1 <0> -0.1132 - 37 C30 35.1227 -1.1297 50.1588 C.2 1 <0> 0.6466 - 38 O3 35.3549 -2.1583 49.5102 O.2 1 <0> -0.5413 - 39 O4 36.0558 -0.1652 50.4241 O.3 1 <0> -0.4408 - 40 C31 37.3740 -0.3817 49.9093 C.3 1 <0> 0.1273 - 41 H1 21.0832 7.7479 58.7638 H 1 <0> 0.0332 - 42 H2 19.6378 7.2959 57.8330 H 1 <0> 0.0332 - 43 H3 20.6446 8.6608 57.3031 H 1 <0> 0.0332 - 44 H4 22.9385 8.2237 56.4919 H 1 <0> 0.0420 - 45 H5 23.2880 7.2277 57.9103 H 1 <0> 0.0420 - 46 H6 24.7376 6.6504 55.9987 H 1 <0> 0.0400 - 47 H7 23.7709 5.2705 56.5347 H 1 <0> 0.0400 - 48 H8 21.3507 5.6624 53.7284 H 1 <0> 0.0400 - 49 H9 21.7009 4.6660 55.1464 H 1 <0> 0.0400 - 50 H10 20.8656 7.6181 55.1040 H 1 <0> 0.0420 - 51 H11 19.9009 6.2374 55.6412 H 1 <0> 0.0420 - 52 H12 23.6684 4.2238 54.1629 H 1 <0> 0.0554 - 53 H13 25.0097 5.4276 54.1386 H 1 <0> 0.0554 - 54 H14 25.0961 5.6075 49.7526 H 1 <0> 0.0443 - 55 H15 23.3659 5.2064 49.8248 H 1 <0> 0.0443 - 56 H16 24.5675 3.9177 49.5952 H 1 <0> 0.0443 - 57 H17 27.1220 4.6053 51.0813 H 1 <0> 0.1519 - 58 H18 28.6867 2.8837 51.8869 H 1 <0> 0.1438 - 59 H19 25.4302 0.8302 53.8246 H 1 <0> 0.1438 - 60 H20 23.8654 2.5508 53.0196 H 1 <0> 0.1519 - 61 H21 27.6493 0.0133 53.9244 H 1 <0> 0.4658 - 62 H22 30.3215 3.2233 53.1240 H 1 <0> 0.1430 - 63 H23 31.7880 4.3103 54.7843 H 1 <0> 0.1382 - 64 H24 32.5780 3.0479 56.7685 H 1 <0> 0.1373 - 65 H25 31.8938 0.6848 57.0884 H 1 <0> 0.1382 - 66 H26 30.4281 -0.4179 55.4379 H 1 <0> 0.1430 - 67 H27 29.9836 -1.7705 49.4174 H 1 <0> 0.3426 - 68 H28 32.5079 0.9107 53.3929 H 1 <0> 0.1504 - 69 H29 34.6874 0.3149 52.3857 H 1 <0> 0.1522 - 70 H30 32.6924 -1.8310 49.2014 H 1 <0> 0.1571 - 71 H31 38.0030 0.4582 50.1951 H 1 <0> 0.0501 - 72 H32 37.3161 -0.4714 48.8268 H 1 <0> 0.0501 - 73 H33 37.7603 -1.3021 50.3410 H 1 <0> 0.0501 + 1 C1 27.7199 -3.8457 52.9311 C.3 1 <0> 0.1496 + 2 N1 27.5675 -2.5766 53.6400 N.3 1 <0> -0.7221 + 3 C2 26.2281 -2.0160 53.4234 C.3 1 <0> 0.1624 + 4 C3 26.0681 -0.6837 54.1637 C.3 1 <0> 0.1747 + 5 N2 27.0980 0.2742 53.7434 N.3 1 <0> -0.7298 + 6 C4 28.4375 -0.2859 53.9608 C.3 1 <0> 0.1747 + 7 C5 28.5982 -1.6187 53.2216 C.3 1 <0> 0.1624 + 8 C6 26.9454 1.5442 54.4504 C.3 1 <0> 0.1179 + 9 C7 27.6597 2.6320 53.6779 C.2 1 <0> 0.6587 + 10 O1 28.5804 3.2675 54.1981 O.2 1 <0> -0.5613 + 11 N3 27.2138 2.7993 52.3476 N.am 1 <0> -0.3950 + 12 C8 28.1247 3.2261 51.2739 C.3 1 <0> 0.0772 + 13 C9 25.8355 2.5593 51.9696 C.ar 1 <0> 0.0681 + 14 C10 25.5329 1.5895 51.0138 C.ar 1 <0> -0.1433 + 15 C11 24.2062 1.3586 50.6503 C.ar 1 <0> -0.1119 + 16 C12 23.1821 2.0976 51.2426 C.ar 1 <0> 0.0906 + 17 C13 23.4847 3.0674 52.1984 C.ar 1 <0> -0.1119 + 18 C14 24.8115 3.2983 52.5619 C.ar 1 <0> -0.1433 + 19 N4 21.8406 1.8643 50.8750 N.pl3 1 <0> -0.6223 + 20 C15 20.9557 0.9994 51.4172 C.2 1 <0> 0.3091 + 21 C16 21.4244 0.1671 52.5542 C.ar 1 <0> -0.0872 + 22 C17 22.0052 -1.0782 52.3141 C.ar 1 <0> -0.0995 + 23 C18 22.4455 -1.8600 53.3821 C.ar 1 <0> -0.1340 + 24 C19 22.3050 -1.3965 54.6902 C.ar 1 <0> -0.1162 + 25 C20 21.7242 -0.1512 54.9303 C.ar 1 <0> -0.1340 + 26 C21 21.2839 0.6305 53.8623 C.ar 1 <0> -0.0995 + 27 C22 19.6758 0.8503 51.0079 C.2 1 <0> -0.2701 + 28 C23 19.0901 1.6431 49.8880 C.2 1 <0> 0.7171 + 29 O2 19.6452 2.4910 49.2140 O.2 1 <0> -0.6487 + 30 N5 17.7735 1.1778 49.8089 N.am 1 <0> -0.4707 + 31 C24 18.6700 -0.0478 51.5359 C.ar 1 <0> -0.0264 + 32 C25 17.5255 0.1909 50.7694 C.ar 1 <0> 0.0305 + 33 C26 18.6570 -0.9871 52.5495 C.ar 1 <0> -0.1153 + 34 C27 17.4666 -1.6852 52.7793 C.ar 1 <0> -0.0975 + 35 C28 16.3196 -1.4372 52.0017 C.ar 1 <0> -0.1119 + 36 C29 16.3404 -0.4865 50.9793 C.ar 1 <0> -0.1132 + 37 C30 15.0984 -2.1818 52.2673 C.2 1 <0> 0.6466 + 38 O3 13.9563 -1.7451 52.0736 O.2 1 <0> -0.5413 + 39 O4 15.3674 -3.4300 52.7583 O.3 1 <0> -0.4408 + 40 C31 14.2425 -4.2630 53.0588 C.3 1 <0> 0.1273 + 41 H1 26.9473 -4.5498 53.2510 H 1 <0> 0.0332 + 42 H2 28.7009 -4.2804 53.1410 H 1 <0> 0.0332 + 43 H3 27.6291 -3.6896 51.8528 H 1 <0> 0.0332 + 44 H4 26.0332 -1.8689 52.3523 H 1 <0> 0.0420 + 45 H5 25.4695 -2.7128 53.8001 H 1 <0> 0.0420 + 46 H6 25.0732 -0.2811 53.9373 H 1 <0> 0.0400 + 47 H7 26.1117 -0.8559 55.2478 H 1 <0> 0.0400 + 48 H8 29.1961 0.4109 53.5840 H 1 <0> 0.0400 + 49 H9 28.6319 -0.4322 55.0321 H 1 <0> 0.0400 + 50 H10 28.5562 -1.4466 52.1374 H 1 <0> 0.0420 + 51 H11 29.5927 -2.0214 53.4493 H 1 <0> 0.0420 + 52 H12 27.3906 1.3942 55.4290 H 1 <0> 0.0554 + 53 H13 25.8781 1.7325 54.5090 H 1 <0> 0.0554 + 54 H14 28.5617 2.3438 50.8256 H 1 <0> 0.0443 + 55 H15 28.8948 3.8523 51.7049 H 1 <0> 0.0443 + 56 H16 27.5551 3.7808 50.5399 H 1 <0> 0.0443 + 57 H17 26.3232 1.0079 50.5457 H 1 <0> 0.1519 + 58 H18 23.9814 0.6006 49.9043 H 1 <0> 0.1438 + 59 H19 22.6944 3.6489 52.6664 H 1 <0> 0.1438 + 60 H20 25.0353 4.0566 53.3079 H 1 <0> 0.1519 + 61 H21 21.4936 2.4183 50.1010 H 1 <0> 0.4658 + 62 H22 22.1217 -1.4532 51.3001 H 1 <0> 0.1430 + 63 H23 22.8976 -2.8297 53.1954 H 1 <0> 0.1382 + 64 H24 22.6477 -2.0052 55.5219 H 1 <0> 0.1373 + 65 H25 21.6149 0.2096 55.9488 H 1 <0> 0.1382 + 66 H26 20.8331 1.5990 54.0655 H 1 <0> 0.1430 + 67 H27 17.0878 1.5122 49.1421 H 1 <0> 0.3426 + 68 H28 19.5348 -1.1861 53.1542 H 1 <0> 0.1504 + 69 H29 17.4369 -2.4282 53.5734 H 1 <0> 0.1522 + 70 H30 15.4634 -0.2859 50.3734 H 1 <0> 0.1571 + 71 H31 14.6047 -5.2161 53.4370 H 1 <0> 0.0501 + 72 H32 13.6591 -4.4030 52.1514 H 1 <0> 0.0501 + 73 H33 13.6427 -3.7636 53.8161 H 1 <0> 0.0501 @BOND 1 1 2 1 2 2 7 1 @@ -2999,66 +2999,66 @@ SMALL USER_CHARGES @ATOM - 1 I1 20.5683 12.5367 53.3368 I 1 <0> -0.1219 - 2 C1 21.1339 10.5409 53.4497 C.ar 1 <0> 0.0391 - 3 C2 20.5838 9.7147 54.4297 C.ar 1 <0> -0.0909 - 4 C3 20.9611 8.3739 54.5038 C.ar 1 <0> -0.1346 - 5 C4 21.8887 7.8593 53.5981 C.ar 1 <0> 0.1044 - 6 C5 22.4389 8.6856 52.6181 C.ar 1 <0> 0.1152 - 7 F1 23.3296 8.2011 51.7410 F 1 <0> -0.1270 - 8 C6 22.0616 10.0264 52.5440 C.ar 1 <0> -0.1217 - 9 N1 22.2684 6.5067 53.6753 N.pl3 1 <0> -0.6244 - 10 C7 23.5243 5.9723 53.8831 C.2 1 <0> 0.3688 - 11 N2 24.2348 6.3038 55.0502 N.am 1 <0> -0.3471 - 12 C8 23.5823 7.1388 56.0641 C.3 1 <0> 0.0562 - 13 C9 25.5532 5.9177 55.2795 C.2 1 <0> 0.7039 - 14 O1 26.2011 6.2405 56.2774 O.2 1 <0> -0.6196 - 15 C10 26.1969 5.0448 54.2417 C.2 1 <0> -0.2506 - 16 C11 27.6756 4.8444 54.4690 C.3 1 <0> -0.0437 - 17 C12 25.4520 4.5762 53.2118 C.2 1 <0> 0.2015 - 18 C13 24.1274 5.1474 52.9823 C.2 1 <0> -0.3569 - 19 N3 25.9068 3.5986 52.3011 N.am 1 <0> -0.3007 - 20 C14 25.3858 3.4976 50.9838 C.2 1 <0> 0.8209 - 21 O2 25.7880 2.6841 50.1428 O.2 1 <0> -0.6068 - 22 N4 24.2840 4.3252 50.6999 N.am 1 <0> -0.4647 - 23 C15 23.4459 4.8583 51.6777 C.2 1 <0> 0.7440 - 24 O3 22.2472 5.0612 51.4930 O.2 1 <0> -0.6448 - 25 C16 23.7812 4.3185 49.3271 C.3 1 <0> 0.0414 - 26 C17 24.4890 5.0911 48.2781 C.3 1 <0> -0.1157 - 27 C18 23.1434 5.5351 48.7689 C.3 1 <0> -0.1157 - 28 C19 26.8148 2.5408 52.7046 C.ar 1 <0> 0.0705 - 29 C20 26.4404 1.6455 53.7067 C.ar 1 <0> -0.1519 - 30 C21 27.3132 0.6294 54.0958 C.ar 1 <0> -0.0995 - 31 C22 28.5604 0.5086 53.4830 C.ar 1 <0> -0.1479 - 32 C23 28.9348 1.4040 52.4810 C.ar 1 <0> 0.0800 - 33 C24 28.0620 2.4201 52.0919 C.ar 1 <0> -0.1620 - 34 N5 30.1824 1.2821 51.8683 N.am 1 <0> -0.4750 - 35 C25 31.1826 0.3345 52.1233 C.2 1 <0> 0.6678 - 36 O4 31.1522 -0.5807 52.9397 O.2 1 <0> -0.5879 - 37 C26 32.3891 0.5444 51.2432 C.3 1 <0> -0.1760 - 38 H1 19.8582 10.0950 55.1442 H 1 <0> 0.1542 - 39 H2 20.5260 7.7380 55.2706 H 1 <0> 0.1533 - 40 H3 22.5032 10.6522 51.7726 H 1 <0> 0.1649 - 41 H4 21.5215 5.8293 53.5632 H 1 <0> 0.4618 - 42 H5 23.0654 6.4931 56.7636 H 1 <0> 0.0697 - 43 H6 22.8778 7.7982 55.5714 H 1 <0> 0.0697 - 44 H7 24.3398 7.7183 56.5780 H 1 <0> 0.0697 - 45 H8 27.8225 3.9701 55.0940 H 1 <0> 0.0556 - 46 H9 28.0815 5.7235 54.9586 H 1 <0> 0.0556 - 47 H10 28.1653 4.7030 53.5112 H 1 <0> 0.0556 - 48 H11 23.3776 3.3569 49.0899 H 1 <0> 0.0960 - 49 H12 25.3461 5.6987 48.5413 H 1 <0> 0.0824 - 50 H13 24.5441 4.6386 47.2956 H 1 <0> 0.0824 - 51 H14 23.0977 6.4406 49.3615 H 1 <0> 0.0824 - 52 H15 22.2922 5.3816 48.1170 H 1 <0> 0.0824 - 53 H16 25.4707 1.7289 54.1907 H 1 <0> 0.1449 - 54 H17 27.0215 -0.0680 54.8757 H 1 <0> 0.1419 - 55 H18 29.2323 -0.2870 53.7950 H 1 <0> 0.1795 - 56 H19 28.3535 3.1181 51.3094 H 1 <0> 0.1456 - 57 H20 30.4004 1.9696 51.1378 H 1 <0> 0.3163 - 58 H21 33.0945 1.2188 51.7367 H 1 <0> 0.0698 - 59 H22 32.0808 0.9880 50.2922 H 1 <0> 0.0698 - 60 H23 32.8771 -0.4143 51.0439 H 1 <0> 0.0698 + 1 I1 13.1695 1.9470 52.4511 I 1 <0> -0.1219 + 2 C1 15.0743 1.2600 51.9866 C.ar 1 <0> 0.0391 + 3 C2 15.2591 -0.0620 51.5816 C.ar 1 <0> -0.0909 + 4 C3 16.5375 -0.5227 51.2667 C.ar 1 <0> -0.1346 + 5 C4 17.6311 0.3386 51.3569 C.ar 1 <0> 0.1044 + 6 C5 17.4462 1.6605 51.7619 C.ar 1 <0> 0.1152 + 7 F1 18.4897 2.4975 51.8499 F 1 <0> -0.1270 + 8 C6 16.1678 2.1212 52.0768 C.ar 1 <0> -0.1217 + 9 N1 18.9198 -0.1287 51.0395 N.pl3 1 <0> -0.6244 + 10 C7 20.0412 -0.1833 51.8428 C.2 1 <0> 0.3688 + 11 N2 20.0011 -0.9182 53.0408 N.am 1 <0> -0.3471 + 12 C8 18.7936 -1.6865 53.3610 C.3 1 <0> 0.0562 + 13 C9 21.0369 -0.9213 53.9720 C.2 1 <0> 0.7039 + 14 O1 20.9946 -1.5246 55.0463 O.2 1 <0> -0.6196 + 15 C10 22.2734 -0.1479 53.6170 C.2 1 <0> -0.2506 + 16 C11 23.2539 -0.0391 54.7594 C.3 1 <0> -0.0437 + 17 C12 22.3811 0.4052 52.3850 C.2 1 <0> 0.2015 + 18 C13 21.1940 0.4748 51.5369 C.2 1 <0> -0.3569 + 19 N3 23.5716 0.9774 51.8878 N.am 1 <0> -0.3007 + 20 C14 23.5613 1.9805 50.8825 C.2 1 <0> 0.8209 + 21 O2 24.5790 2.5371 50.4521 O.2 1 <0> -0.6068 + 22 N4 22.3069 2.2509 50.3055 N.am 1 <0> -0.4647 + 23 C15 21.2389 1.3556 50.3236 C.2 1 <0> 0.7440 + 24 O3 20.4118 1.2827 49.4164 O.2 1 <0> -0.6448 + 25 C16 22.2406 3.3430 49.3357 C.3 1 <0> 0.0414 + 26 C17 22.2009 4.7480 49.8078 C.3 1 <0> -0.1157 + 27 C18 20.9880 4.1223 49.1865 C.3 1 <0> -0.1157 + 28 C19 24.8786 0.4649 52.2560 C.ar 1 <0> 0.0705 + 29 C20 25.2169 -0.8563 51.9633 C.ar 1 <0> -0.1519 + 30 C21 26.4724 -1.3497 52.3181 C.ar 1 <0> -0.0995 + 31 C22 27.3895 -0.5220 52.9657 C.ar 1 <0> -0.1479 + 32 C23 27.0511 0.7992 53.2585 C.ar 1 <0> 0.0800 + 33 C24 25.7956 1.2926 52.9037 C.ar 1 <0> -0.1620 + 34 N5 27.9693 1.6265 53.9060 N.am 1 <0> -0.4750 + 35 C25 29.2653 1.3112 54.3353 C.2 1 <0> 0.6678 + 36 O4 29.8486 0.2380 54.2206 O.2 1 <0> -0.5879 + 37 C26 29.9374 2.4885 54.9962 C.3 1 <0> -0.1760 + 38 H1 14.4205 -0.7491 51.5030 H 1 <0> 0.1542 + 39 H2 16.6710 -1.5543 50.9513 H 1 <0> 0.1533 + 40 H3 16.0469 3.1549 52.3906 H 1 <0> 0.1649 + 41 H4 19.0463 -0.4722 50.0933 H 1 <0> 0.4618 + 42 H5 18.8983 -2.6830 52.9495 H 1 <0> 0.0697 + 43 H6 17.9372 -1.1879 52.9229 H 1 <0> 0.0697 + 44 H7 18.6871 -1.7349 54.4381 H 1 <0> 0.0697 + 45 H8 23.9378 -0.8802 54.7203 H 1 <0> 0.0556 + 46 H9 22.7081 -0.0473 55.6972 H 1 <0> 0.0556 + 47 H10 23.8039 0.8916 54.6669 H 1 <0> 0.0556 + 48 H11 22.8133 3.0961 48.4668 H 1 <0> 0.0960 + 49 H12 22.1698 4.9597 50.8696 H 1 <0> 0.0824 + 50 H13 22.7517 5.4731 49.2214 H 1 <0> 0.0824 + 51 H14 20.1430 3.9142 49.8314 H 1 <0> 0.0824 + 52 H15 20.7219 4.4260 48.1815 H 1 <0> 0.0824 + 53 H16 24.5111 -1.5105 51.4579 H 1 <0> 0.1449 + 54 H17 26.7360 -2.3783 52.0897 H 1 <0> 0.1419 + 55 H18 28.3648 -0.9179 53.2378 H 1 <0> 0.1795 + 56 H19 25.5318 2.3237 53.1312 H 1 <0> 0.1456 + 57 H20 27.6630 2.5882 54.0936 H 1 <0> 0.3163 + 58 H21 29.7280 2.4796 56.0696 H 1 <0> 0.0698 + 59 H22 29.5563 3.4202 54.5685 H 1 <0> 0.0698 + 60 H23 31.0181 2.4411 54.8333 H 1 <0> 0.0698 @BOND 1 1 2 1 2 2 8 ar @@ -3131,55 +3131,55 @@ SMALL USER_CHARGES @ATOM - 1 F1 21.1314 8.1840 53.4776 F 1 <0> -0.1096 - 2 C1 22.1879 7.7472 54.1774 C.ar 1 <0> 0.2036 - 3 C2 22.4515 8.3186 55.4215 C.ar 1 <0> -0.1926 - 4 C3 23.5423 7.8836 56.1702 C.ar 1 <0> -0.0669 - 5 C4 24.3697 6.8744 55.6758 C.ar 1 <0> -0.1327 - 6 C5 24.1159 6.2918 54.4285 C.ar 1 <0> 0.2104 - 7 C6 23.0214 6.7352 53.6864 C.ar 1 <0> -0.2284 - 8 N1 24.9531 5.2666 53.9774 N.2 1 <0> -0.6332 - 9 C7 24.7154 4.7261 52.8218 C.2 1 <0> 0.4896 - 10 C8 25.5989 3.5533 52.4482 C.3 1 <0> 0.2120 - 11 H1 26.1260 3.8143 51.5309 H 1 <0> 0.0659 - 12 C9 24.7657 2.2911 52.3012 C.3 1 <0> -0.0996 - 13 C10 24.0419 1.9361 53.5925 C.3 1 <0> -0.0983 - 14 N2 26.5482 3.4740 53.5191 N.pl3 1 <0> -0.7620 - 15 C11 27.5168 2.5560 53.5681 C.2 1 <0> 0.4503 - 16 N3 28.0460 2.0465 54.7701 N.pl3 1 <0> -0.7088 - 17 C12 29.0435 1.1008 54.7948 C.2 1 <0> 0.5775 - 18 N4 29.6214 0.5604 53.7636 N.2 1 <0> -0.5889 - 19 C13 28.0936 2.0170 52.4582 C.2 1 <0> -0.2057 - 20 C14 29.1573 1.0088 52.5565 C.2 1 <0> 0.5759 - 21 N5 27.8747 2.2331 51.1265 N.2 1 <0> -0.5851 - 22 C15 28.7249 1.4313 50.5458 C.2 1 <0> 0.5288 - 23 N6 29.5373 0.6560 51.3656 N.2 1 <0> -0.6493 - 24 N7 23.6862 5.1305 51.9681 N.am 1 <0> -0.3234 - 25 C16 22.7749 6.1346 52.3586 C.2 1 <0> 0.7143 - 26 O1 21.8491 6.5771 51.6823 O.2 1 <0> -0.5808 - 27 C17 23.5304 4.5850 50.6477 C.ar 1 <0> 0.0234 - 28 C18 22.3548 3.9175 50.3038 C.ar 1 <0> -0.1200 - 29 C19 22.2025 3.3889 49.0220 C.ar 1 <0> -0.1240 - 30 C20 23.2256 3.5277 48.0841 C.ar 1 <0> -0.1188 - 31 C21 24.4012 4.1952 48.4281 C.ar 1 <0> -0.1240 - 32 C22 24.5535 4.7238 49.7099 C.ar 1 <0> -0.1200 - 33 H2 21.8052 9.1015 55.8071 H 1 <0> 0.1583 - 34 H3 23.7505 8.3306 57.1379 H 1 <0> 0.1479 - 35 H4 25.2192 6.5463 56.2702 H 1 <0> 0.1663 - 36 H5 24.0210 2.4264 51.5070 H 1 <0> 0.0600 - 37 H6 25.3944 1.4438 51.9991 H 1 <0> 0.0600 - 38 H7 23.4467 1.0255 53.4702 H 1 <0> 0.0466 - 39 H8 24.7660 1.7621 54.3949 H 1 <0> 0.0466 - 40 H9 23.3753 2.7438 53.9107 H 1 <0> 0.0466 - 41 H10 26.5034 4.1408 54.2968 H 1 <0> 0.4968 - 42 H11 27.6429 2.4223 55.6214 H 1 <0> 0.4517 - 43 H12 29.3372 0.8153 55.8170 H 1 <0> 0.0606 - 44 H13 28.8115 1.3565 49.4512 H 1 <0> 0.0611 - 45 H14 21.5504 3.8043 51.0263 H 1 <0> 0.1467 - 46 H15 21.2873 2.8693 48.7535 H 1 <0> 0.1417 - 47 H16 23.1072 3.1157 47.0863 H 1 <0> 0.1408 - 48 H17 25.1974 4.3033 47.6974 H 1 <0> 0.1417 - 49 H18 25.4738 5.2428 49.9660 H 1 <0> 0.1467 + 1 F1 15.5405 -0.6792 51.6134 F 1 <0> -0.1096 + 2 C1 16.4810 -1.2435 52.3839 C.ar 1 <0> 0.2036 + 3 C2 16.1319 -2.3348 53.1782 C.ar 1 <0> -0.1926 + 4 C3 17.0893 -2.9408 53.9881 C.ar 1 <0> -0.0669 + 5 C4 18.3981 -2.4568 54.0025 C.ar 1 <0> -0.1327 + 6 C5 18.7620 -1.3623 53.2094 C.ar 1 <0> 0.2104 + 7 C6 17.7955 -0.7622 52.4025 C.ar 1 <0> -0.2284 + 8 N1 20.0887 -0.9210 53.2325 N.2 1 <0> -0.6332 + 9 C7 20.4251 0.0925 52.4951 C.2 1 <0> 0.4896 + 10 C8 21.8985 0.4456 52.4923 C.3 1 <0> 0.2120 + 11 H1 21.9956 1.4658 52.8626 H 1 <0> 0.0659 + 12 C9 22.4790 0.2750 51.0984 C.3 1 <0> -0.0996 + 13 C10 22.3422 -1.1563 50.5986 C.3 1 <0> -0.0983 + 14 N2 22.4758 -0.4500 53.4509 N.pl3 1 <0> -0.7620 + 15 C11 23.7779 -0.4600 53.7472 C.2 1 <0> 0.4503 + 16 N3 24.4733 -1.6136 54.1597 N.pl3 1 <0> -0.7088 + 17 C12 25.8150 -1.5987 54.4591 C.2 1 <0> 0.5775 + 18 N4 26.6061 -0.5687 54.4099 N.2 1 <0> -0.5889 + 19 C13 24.5689 0.6469 53.6809 C.2 1 <0> -0.2057 + 20 C14 25.9979 0.5924 54.0159 C.2 1 <0> 0.5759 + 21 N5 24.2928 1.9392 53.3322 N.2 1 <0> -0.5851 + 22 C15 25.4444 2.5397 53.4592 C.2 1 <0> 0.5288 + 23 N6 26.5259 1.7707 53.8737 N.2 1 <0> -0.6493 + 24 N7 19.5297 0.8072 51.6958 N.am 1 <0> -0.3234 + 25 C16 18.1800 0.4097 51.5880 C.2 1 <0> 0.7143 + 26 O1 17.3076 0.9739 50.9317 O.2 1 <0> -0.5808 + 27 C17 19.9192 1.9947 50.9864 C.ar 1 <0> 0.0234 + 28 C18 19.8193 2.0401 49.5958 C.ar 1 <0> -0.1200 + 29 C19 20.1960 3.1929 48.9068 C.ar 1 <0> -0.1240 + 30 C20 20.6728 4.3003 49.6083 C.ar 1 <0> -0.1188 + 31 C21 20.7728 4.2548 50.9989 C.ar 1 <0> -0.1240 + 32 C22 20.3960 3.1020 51.6879 C.ar 1 <0> -0.1200 + 33 H2 15.1141 -2.7131 53.1639 H 1 <0> 0.1583 + 34 H3 16.8174 -3.7888 54.6099 H 1 <0> 0.1479 + 35 H4 19.1346 -2.9384 54.6415 H 1 <0> 0.1663 + 36 H5 21.9647 0.9429 50.3961 H 1 <0> 0.0600 + 37 H6 23.5387 0.5601 51.0816 H 1 <0> 0.0600 + 38 H7 22.7647 -1.2625 49.5943 H 1 <0> 0.0466 + 39 H8 22.8768 -1.8409 51.2649 H 1 <0> 0.0466 + 40 H9 21.2937 -1.4688 50.5667 H 1 <0> 0.0466 + 41 H10 21.8838 -1.1252 53.9460 H 1 <0> 0.4968 + 42 H11 23.9199 -2.4610 54.2220 H 1 <0> 0.4517 + 43 H12 26.1963 -2.5860 54.7635 H 1 <0> 0.0606 + 44 H13 25.5758 3.6126 53.2513 H 1 <0> 0.0611 + 45 H14 19.4481 1.1834 49.0389 H 1 <0> 0.1467 + 46 H15 20.1181 3.2290 47.8241 H 1 <0> 0.1417 + 47 H16 20.9666 5.1977 49.0718 H 1 <0> 0.1408 + 48 H17 21.1438 5.1175 51.5446 H 1 <0> 0.1417 + 49 H18 20.4774 3.0789 52.7718 H 1 <0> 0.1467 @BOND 1 1 2 1 2 2 7 ar @@ -3241,55 +3241,55 @@ SMALL USER_CHARGES @ATOM - 1 O1 34.1613 -2.3826 48.7772 O.2 1 <0> -0.6084 - 2 C1 33.3374 -2.0774 49.6349 C.2 1 <0> 0.6831 - 3 N1 32.1293 -2.7228 49.7841 N.am 1 <0> -0.6618 - 4 C2 33.6210 -0.9998 50.5722 C.ar 1 <0> -0.1568 - 5 C3 32.6827 -0.6806 51.5495 C.ar 1 <0> -0.0440 - 6 C4 34.8117 -0.2869 50.5060 C.ar 1 <0> 0.1336 - 7 O2 35.7498 -0.5761 49.5604 O.3 1 <0> -0.3524 - 8 C5 36.9407 0.2080 49.5688 C.3 1 <0> 0.1108 - 9 C6 35.0612 0.7430 51.4165 C.ar 1 <0> -0.1955 - 10 C7 34.1405 1.0834 52.4037 C.ar 1 <0> 0.4345 - 11 C8 32.9339 0.3553 52.4651 C.ar 1 <0> -0.1758 - 12 N2 34.4127 2.0817 53.2653 N.ar 1 <0> -0.6795 - 13 C9 33.4913 2.3805 54.2096 C.ar 1 <0> 0.4502 - 14 C10 32.2844 1.7256 54.3481 C.ar 1 <0> -0.3309 - 15 C11 32.0068 0.6974 53.4588 C.ar 1 <0> 0.1747 - 16 O3 30.8172 0.0405 53.5834 O.3 1 <0> -0.2392 - 17 C12 29.6585 0.7848 53.4554 C.ar 1 <0> 0.0381 - 18 C13 28.6123 0.6085 54.3611 C.ar 1 <0> -0.0930 - 19 C14 27.4443 1.3600 54.2324 C.ar 1 <0> -0.0478 - 20 Cl1 26.1720 1.1077 55.3736 Cl 1 <0> -0.0964 - 21 C15 27.3223 2.2878 53.1979 C.ar 1 <0> 0.1121 - 22 C16 28.3685 2.4640 52.2922 C.ar 1 <0> -0.1540 - 23 C17 29.5365 1.7125 52.4210 C.ar 1 <0> -0.0904 - 24 N3 26.1652 3.0564 53.0403 N.am 1 <0> -0.4812 - 25 C18 25.8870 4.0263 52.0587 C.2 1 <0> 0.7851 - 26 O4 26.6372 4.3700 51.1483 O.2 1 <0> -0.6076 - 27 N4 24.6130 4.5720 52.2464 N.am 1 <0> -0.5380 - 28 C19 23.7317 4.1668 53.3172 C.3 1 <0> 0.0517 - 29 C20 22.6700 5.0898 53.8107 C.3 1 <0> -0.1434 - 30 C21 23.8583 4.7789 54.6708 C.3 1 <0> -0.1434 - 31 H1 31.4503 -2.4895 50.5005 H 1 <0> 0.3151 - 32 H2 31.8866 -3.5020 49.1808 H 1 <0> 0.3151 - 33 H3 31.7527 -1.2447 51.5937 H 1 <0> 0.1622 - 34 H4 37.5944 -0.1307 48.7658 H 1 <0> 0.0503 - 35 H5 37.4320 0.0973 50.5349 H 1 <0> 0.0503 - 36 H6 36.6687 1.2507 49.4092 H 1 <0> 0.0503 - 37 H7 36.0001 1.2909 51.3493 H 1 <0> 0.1672 - 38 H8 33.7630 3.1925 54.8760 H 1 <0> 0.0268 - 39 H9 31.5835 2.0089 55.1252 H 1 <0> 0.1608 - 40 H10 28.7174 -0.1181 55.1635 H 1 <0> 0.1659 - 41 H11 28.2863 3.1836 51.4814 H 1 <0> 0.1899 - 42 H12 30.3490 1.8554 51.7138 H 1 <0> 0.1601 - 43 H13 25.4162 2.9014 53.7215 H 1 <0> 0.3253 - 44 H14 24.2926 5.2862 51.6002 H 1 <0> 0.3038 - 45 H15 23.5057 3.1177 53.2500 H 1 <0> 0.1090 - 46 H16 22.5979 6.0869 53.3937 H 1 <0> 0.0784 - 47 H17 21.7197 4.6473 54.0831 H 1 <0> 0.0784 - 48 H18 24.5836 5.5673 54.8309 H 1 <0> 0.0784 - 49 H19 23.7085 4.1268 55.5225 H 1 <0> 0.0784 + 1 O1 26.7960 1.3050 53.5395 O.2 1 <0> -0.6084 + 2 C1 26.3617 0.2033 53.2149 C.2 1 <0> 0.6831 + 3 N1 27.0665 -0.6849 52.4321 N.am 1 <0> -0.6618 + 4 C2 25.0505 -0.2316 53.6753 C.ar 1 <0> -0.1568 + 5 C3 23.9292 0.0391 52.8963 C.ar 1 <0> -0.0440 + 6 C4 24.9022 -0.9114 54.8779 C.ar 1 <0> 0.1336 + 7 O2 25.9813 -1.1911 55.6623 O.3 1 <0> -0.3524 + 8 C5 26.3398 -0.2180 56.6410 C.3 1 <0> 0.1108 + 9 C6 23.6338 -1.3187 55.2986 C.ar 1 <0> -0.1955 + 10 C7 22.4954 -1.0611 54.5397 C.ar 1 <0> 0.4345 + 11 C8 22.6535 -0.3707 53.3198 C.ar 1 <0> -0.1758 + 12 N2 21.2878 -1.4677 54.9747 N.ar 1 <0> -0.6795 + 13 C9 20.2072 -1.1975 54.2071 C.ar 1 <0> 0.4502 + 14 C10 20.2622 -0.5290 53.0010 C.ar 1 <0> -0.3309 + 15 C11 21.5079 -0.1113 52.5553 C.ar 1 <0> 0.1747 + 16 O3 21.5782 0.5511 51.3643 O.3 1 <0> -0.2392 + 17 C12 22.0901 1.8359 51.3757 C.ar 1 <0> 0.0381 + 18 C13 21.6795 2.7420 52.3536 C.ar 1 <0> -0.0930 + 19 C14 22.1967 4.0373 52.3654 C.ar 1 <0> -0.0478 + 20 Cl1 21.6585 5.1284 53.5920 Cl 1 <0> -0.0964 + 21 C15 23.1245 4.4267 51.3994 C.ar 1 <0> 0.1121 + 22 C16 23.5351 3.5207 50.4215 C.ar 1 <0> -0.1540 + 23 C17 23.0179 2.2253 50.4097 C.ar 1 <0> -0.0904 + 24 N3 23.6618 5.7173 51.3826 N.am 1 <0> -0.4812 + 25 C18 24.5988 6.2625 50.4844 C.2 1 <0> 0.7851 + 26 O4 25.1168 5.6778 49.5360 O.2 1 <0> -0.6076 + 27 N4 24.8810 7.5935 50.8082 N.am 1 <0> -0.5380 + 28 C19 25.8093 8.4076 50.0579 C.3 1 <0> 0.0517 + 29 C20 27.2705 8.3481 50.3483 C.3 1 <0> -0.1434 + 30 C21 26.4808 9.5731 50.7011 C.3 1 <0> -0.1434 + 31 H1 26.7235 -1.6037 52.1737 H 1 <0> 0.3151 + 32 H2 27.9987 -0.4520 52.1054 H 1 <0> 0.3151 + 33 H3 24.0552 0.5721 51.9557 H 1 <0> 0.1622 + 34 H4 27.2122 -0.5711 57.1896 H 1 <0> 0.0503 + 35 H5 25.4982 -0.0668 57.3163 H 1 <0> 0.0503 + 36 H6 26.5766 0.7145 56.1302 H 1 <0> 0.0503 + 37 H7 23.5368 -1.8505 56.2442 H 1 <0> 0.1672 + 38 H8 19.2609 -1.5479 54.6060 H 1 <0> 0.0268 + 39 H9 19.3615 -0.3403 52.4277 H 1 <0> 0.1608 + 40 H10 20.9550 2.4284 53.1016 H 1 <0> 0.1659 + 41 H11 24.2575 3.8113 49.6628 H 1 <0> 0.1899 + 42 H12 23.3428 1.5231 49.6468 H 1 <0> 0.1601 + 43 H13 23.3382 6.3575 52.1136 H 1 <0> 0.3253 + 44 H14 24.4117 8.0069 51.6078 H 1 <0> 0.3038 + 45 H15 25.4954 8.5001 49.0337 H 1 <0> 0.1090 + 46 H16 27.6250 7.7266 51.1615 H 1 <0> 0.0784 + 47 H17 27.9440 8.4077 49.5022 H 1 <0> 0.0784 + 48 H18 26.3056 9.7736 51.7510 H 1 <0> 0.0784 + 49 H19 26.6225 10.4578 50.0925 H 1 <0> 0.0784 @BOND 1 1 2 2 2 2 3 am @@ -3350,68 +3350,68 @@ SMALL USER_CHARGES @ATOM - 1 C1 22.3501 6.1977 55.3470 C.3 1 <0> -0.0857 - 2 C2 22.6282 6.7400 56.7465 C.3 1 <0> -0.0759 - 3 C3 23.8380 7.6684 56.6077 C.3 1 <0> -0.0759 - 4 C4 24.2252 7.6385 55.1316 C.3 1 <0> -0.0857 - 5 C5 23.7021 6.2906 54.6500 C.3 1 <0> 0.0994 - 6 N1 23.5950 6.2138 53.2041 N.am 1 <0> -0.4132 - 7 C6 22.7744 7.0978 52.5163 C.2 1 <0> 0.7237 - 8 O1 22.1026 7.9737 53.0651 O.2 1 <0> -0.6209 - 9 C7 22.7138 6.9646 51.0204 C.2 1 <0> -0.3001 - 10 C8 21.8312 7.8905 50.2802 C.2 1 <0> 0.6022 - 11 O2 22.3010 8.6439 49.4339 O.2 1 <0> -0.5130 - 12 C9 20.3640 7.8589 50.5997 C.3 1 <0> -0.1923 - 13 C10 23.4388 6.0306 50.3698 C.2 1 <0> 0.1025 - 14 C11 23.4922 5.8524 48.8701 C.3 1 <0> -0.0840 - 15 C12 24.2710 5.0994 51.1652 C.ar 1 <0> -0.4197 - 16 C13 24.3477 5.2004 52.5489 C.ar 1 <0> 0.6302 - 17 C14 25.0254 4.0655 50.6143 C.ar 1 <0> 0.5126 - 18 N2 25.7944 3.2088 51.3194 N.ar 1 <0> -0.7253 - 19 C15 25.7920 3.4137 52.6416 C.ar 1 <0> 0.9492 - 20 N3 25.1096 4.3637 53.3010 N.ar 1 <0> -0.8283 - 21 N4 26.5839 2.5442 53.4220 N.pl3 1 <0> -0.8478 - 22 C16 27.7773 1.8463 53.1566 C.ar 1 <0> 0.6043 - 23 C17 28.3366 2.0030 51.8987 C.ar 1 <0> -0.2250 - 24 C18 29.5164 1.3213 51.6216 C.ar 1 <0> -0.1369 - 25 C19 30.0925 0.5153 52.5971 C.ar 1 <0> 0.0154 - 26 C20 29.4547 0.4253 53.8239 C.ar 1 <0> 0.3999 - 27 N5 28.3078 1.0723 54.1299 N.ar 1 <0> -0.6386 - 28 N6 31.2711 -0.1771 52.3500 N.pl3 1 <0> -0.6375 - 29 C21 32.4136 -0.1415 53.2648 C.3 1 <0> 0.1858 - 30 C22 33.5043 0.7530 52.6752 C.3 1 <0> 0.1581 - 31 N7 33.8818 0.2975 51.3330 N.3 1 <0> -0.8179 - 32 C23 32.7214 0.2572 50.4373 C.3 1 <0> 0.1581 - 33 C24 31.6047 -0.6322 50.9967 C.3 1 <0> 0.1858 - 34 H1 21.6075 6.8339 54.8490 H 1 <0> 0.0555 - 35 H2 21.9595 5.1758 55.3733 H 1 <0> 0.0555 - 36 H3 21.7565 7.2640 57.1512 H 1 <0> 0.0407 - 37 H4 22.8673 5.9199 57.4334 H 1 <0> 0.0407 - 38 H5 23.6107 8.6864 56.9398 H 1 <0> 0.0407 - 39 H6 24.6629 7.2968 57.2266 H 1 <0> 0.0407 - 40 H7 23.7278 8.4641 54.6070 H 1 <0> 0.0555 - 41 H8 25.3047 7.7464 54.9884 H 1 <0> 0.0555 - 42 H9 24.3629 5.4844 54.9829 H 1 <0> 0.0955 - 43 H10 20.1127 8.5579 51.4019 H 1 <0> 0.0663 - 44 H11 20.0875 6.8496 50.9152 H 1 <0> 0.0663 - 45 H12 19.7981 8.1419 49.7081 H 1 <0> 0.0663 - 46 H13 24.2968 6.4600 48.4722 H 1 <0> 0.0614 - 47 H14 22.5444 6.1628 48.4446 H 1 <0> 0.0614 - 48 H15 23.6682 4.8063 48.6461 H 1 <0> 0.0614 - 49 H16 25.0468 3.8696 49.5468 H 1 <0> 0.0321 - 50 H17 26.2193 2.3933 54.3575 H 1 <0> 0.4696 - 51 H18 27.8805 2.6346 51.1435 H 1 <0> 0.1506 - 52 H19 29.9782 1.4245 50.6433 H 1 <0> 0.1441 - 53 H20 29.8563 -0.1880 54.6250 H 1 <0> 0.0346 - 54 H21 32.1145 0.2565 54.2397 H 1 <0> 0.0452 - 55 H22 32.8026 -1.1545 53.4176 H 1 <0> 0.0452 - 56 H23 33.1687 1.7938 52.6429 H 1 <0> 0.0388 - 57 H24 34.3853 0.7157 53.3203 H 1 <0> 0.0388 - 58 H25 34.5816 0.9372 50.9472 H 1 <0> 0.3662 - 59 H26 32.3450 1.2720 50.2571 H 1 <0> 0.0388 - 60 H27 33.0390 -0.1401 49.4670 H 1 <0> 0.0388 - 61 H28 30.7342 -0.5634 50.3417 H 1 <0> 0.0452 - 62 H29 31.9355 -1.6735 51.0227 H 1 <0> 0.0452 + 1 C1 21.0162 2.5532 51.0747 C.3 1 <0> -0.0857 + 2 C2 22.1776 2.9334 50.1601 C.3 1 <0> -0.0759 + 3 C3 22.4919 1.6833 49.3336 C.3 1 <0> -0.0759 + 4 C4 21.5026 0.6151 49.7921 C.3 1 <0> -0.0857 + 5 C5 21.1458 1.0409 51.2112 C.3 1 <0> 0.0994 + 6 N1 19.9293 0.4145 51.6964 N.am 1 <0> -0.4132 + 7 C6 18.7273 0.6136 51.0306 C.2 1 <0> 0.7237 + 8 O1 18.6132 1.3127 50.0216 O.2 1 <0> -0.6209 + 9 C7 17.5078 -0.0680 51.5851 C.2 1 <0> -0.3001 + 10 C8 16.2204 0.1502 50.8931 C.2 1 <0> 0.6022 + 11 O2 15.6058 -0.8013 50.4224 O.2 1 <0> -0.5130 + 12 C9 15.7078 1.5591 50.8037 C.3 1 <0> -0.1923 + 13 C10 17.5807 -0.8537 52.6800 C.2 1 <0> 0.1025 + 14 C11 16.4293 -1.6262 53.2808 C.3 1 <0> -0.0840 + 15 C12 18.8876 -1.0005 53.3603 C.ar 1 <0> -0.4197 + 16 C13 20.0317 -0.3837 52.8691 C.ar 1 <0> 0.6302 + 17 C14 19.0806 -1.7439 54.5229 C.ar 1 <0> 0.5126 + 18 N2 20.2629 -1.8954 55.1566 N.ar 1 <0> -0.7253 + 19 C15 21.2908 -1.2601 54.5819 C.ar 1 <0> 0.9492 + 20 N3 21.2439 -0.5086 53.4701 N.ar 1 <0> -0.8283 + 21 N4 22.5496 -1.3906 55.2068 N.pl3 1 <0> -0.8478 + 22 C16 23.8242 -0.8791 54.8981 C.ar 1 <0> 0.6043 + 23 C17 24.8653 -1.2168 55.7478 C.ar 1 <0> -0.2250 + 24 C18 26.1308 -0.7204 55.4555 C.ar 1 <0> -0.1369 + 25 C19 26.3139 0.0868 54.3383 C.ar 1 <0> 0.0154 + 26 C20 25.2080 0.3660 53.5516 C.ar 1 <0> 0.3999 + 27 N5 23.9635 -0.0978 53.8036 N.ar 1 <0> -0.6386 + 28 N6 27.5758 0.6002 54.0179 N.pl3 1 <0> -0.6375 + 29 C21 28.6658 -0.3521 53.7658 C.3 1 <0> 0.1858 + 30 C22 30.0226 0.3282 53.9439 C.3 1 <0> 0.1581 + 31 N7 30.1217 1.5411 53.1335 N.3 1 <0> -0.8179 + 32 C23 29.0745 2.4873 53.5146 C.3 1 <0> 0.1581 + 33 C24 27.6820 1.8873 53.3220 C.3 1 <0> 0.1858 + 34 H1 20.0677 2.8238 50.5936 H 1 <0> 0.0555 + 35 H2 21.0677 3.0686 52.0387 H 1 <0> 0.0555 + 36 H3 21.9218 3.7880 49.5256 H 1 <0> 0.0407 + 37 H4 23.0548 3.2154 50.7538 H 1 <0> 0.0407 + 38 H5 22.4047 1.8726 48.2589 H 1 <0> 0.0407 + 39 H6 23.5209 1.3596 49.5283 H 1 <0> 0.0407 + 40 H7 20.6189 0.6328 49.1417 H 1 <0> 0.0555 + 41 H8 21.9350 -0.3893 49.7504 H 1 <0> 0.0555 + 42 H9 21.9558 0.7848 51.9009 H 1 <0> 0.0955 + 43 H10 16.0648 2.0597 49.8997 H 1 <0> 0.0663 + 44 H11 16.0524 2.1219 51.6751 H 1 <0> 0.0663 + 45 H12 14.6149 1.5406 50.7770 H 1 <0> 0.0663 + 46 H13 16.3917 -2.6104 52.8281 H 1 <0> 0.0614 + 47 H14 15.5067 -1.0907 53.0871 H 1 <0> 0.0614 + 48 H15 16.5839 -1.7129 54.3505 H 1 <0> 0.0614 + 49 H16 18.2683 -2.2682 55.0165 H 1 <0> 0.0321 + 50 H17 22.5298 -1.9675 56.0421 H 1 <0> 0.4696 + 51 H18 24.7135 -1.8479 56.6172 H 1 <0> 0.1506 + 52 H19 26.9669 -0.9680 56.1041 H 1 <0> 0.1441 + 53 H20 25.2882 0.9901 52.6666 H 1 <0> 0.0346 + 54 H21 28.5983 -1.2023 54.4591 H 1 <0> 0.0452 + 55 H22 28.5786 -0.7538 52.7450 H 1 <0> 0.0452 + 56 H23 30.1956 0.5614 55.0022 H 1 <0> 0.0388 + 57 H24 30.8131 -0.3664 53.6387 H 1 <0> 0.0388 + 58 H25 31.0344 1.9708 53.2821 H 1 <0> 0.3662 + 59 H26 29.2110 2.8082 54.5550 H 1 <0> 0.0388 + 60 H27 29.1649 3.3842 52.8918 H 1 <0> 0.0388 + 61 H28 26.9328 2.5934 53.7071 H 1 <0> 0.0452 + 62 H29 27.4794 1.7477 52.2493 H 1 <0> 0.0452 @BOND 1 1 5 1 2 1 2 1 @@ -3486,57 +3486,57 @@ SMALL USER_CHARGES @ATOM - 1 N1 30.8892 0.3616 53.8164 N.3 1 <0> -0.8109 - 2 C1 31.1469 -0.9686 53.2587 C.3 1 <0> 0.1601 - 3 C2 32.1687 -0.9299 52.1252 C.3 1 <0> -0.0887 - 4 C3 31.7486 0.0462 51.0321 C.3 1 <0> -0.0777 - 5 C4 31.4324 1.4146 51.6301 C.3 1 <0> -0.0806 - 6 C5 30.4447 1.3318 52.8037 C.3 1 <0> 0.1766 - 7 H1 30.4359 2.3526 53.3099 H 1 <0> 0.0285 - 8 C6 29.0191 1.0558 52.3472 C.3 1 <0> 0.1194 - 9 O1 29.0200 -0.0622 51.4317 O.3 1 <0> -0.5749 - 10 C7 28.2668 2.3030 51.8338 C.3 1 <0> 0.0647 - 11 N2 27.2264 1.9845 52.7922 N.am 1 <0> -0.4628 - 12 C8 27.9850 0.9628 53.4893 C.3 1 <0> 0.0647 - 13 C9 25.9180 2.3631 52.9485 C.2 1 <0> 0.6628 - 14 O2 25.1808 1.9722 53.8501 O.2 1 <0> -0.5850 - 15 C10 25.3644 3.2869 51.9413 C.ar 1 <0> -0.1825 - 16 C11 24.8688 4.5404 52.3005 C.ar 1 <0> 0.1954 - 17 C12 24.3516 5.3917 51.3241 C.ar 1 <0> 0.0504 - 18 F1 23.8724 6.5988 51.6571 F 1 <0> -0.1149 - 19 C13 24.3299 4.9897 49.9886 C.ar 1 <0> 0.1382 - 20 F2 23.8332 5.8071 49.0509 F 1 <0> -0.1194 - 21 C14 24.8255 3.7362 49.6295 C.ar 1 <0> -0.1806 - 22 C15 25.3427 2.8848 50.6059 C.ar 1 <0> -0.0694 - 23 N3 24.8826 4.9643 53.6480 N.pl3 1 <0> -0.6208 - 24 C16 24.0452 5.8221 54.3843 C.ar 1 <0> 0.1371 - 25 C17 24.5615 6.5587 55.4504 C.ar 1 <0> 0.0911 - 26 F3 25.8561 6.4574 55.7835 F 1 <0> -0.1344 - 27 C18 23.7292 7.4086 56.1787 C.ar 1 <0> -0.1083 - 28 C19 22.3805 7.5219 55.8411 C.ar 1 <0> 0.0207 - 29 I1 21.1408 8.7876 56.9261 I 1 <0> -0.1308 - 30 C20 21.8643 6.7853 54.7750 C.ar 1 <0> -0.0834 - 31 C21 22.6966 5.9354 54.0466 C.ar 1 <0> -0.1407 - 32 H2 31.7468 0.7060 54.2589 H 1 <0> 0.3678 - 33 H3 31.4872 -1.6488 54.0532 H 1 <0> 0.0399 - 34 H4 30.2029 -1.3800 52.8769 H 1 <0> 0.0399 - 35 H5 33.1507 -0.6437 52.5199 H 1 <0> 0.0486 - 36 H6 32.2787 -1.9340 51.6948 H 1 <0> 0.0486 - 37 H7 32.5586 0.1464 50.2995 H 1 <0> 0.0454 - 38 H8 30.8752 -0.3411 50.4967 H 1 <0> 0.0454 - 39 H9 32.3681 1.8948 51.9608 H 1 <0> 0.0487 - 40 H10 31.0251 2.0697 50.8402 H 1 <0> 0.0487 - 41 H11 28.0978 -0.1905 51.1775 H 1 <0> 0.4044 - 42 H12 28.7566 3.2645 52.0118 H 1 <0> 0.0750 - 43 H13 27.9184 2.2483 50.7978 H 1 <0> 0.0750 - 44 H14 28.3285 1.2714 54.4806 H 1 <0> 0.0750 - 45 H15 27.4450 0.0138 53.5614 H 1 <0> 0.0750 - 46 H16 24.8084 3.4236 48.5896 H 1 <0> 0.1603 - 47 H17 25.7260 1.9106 50.3132 H 1 <0> 0.1459 - 48 H18 25.6476 4.5722 54.1874 H 1 <0> 0.4493 - 49 H19 24.1522 7.9733 57.0056 H 1 <0> 0.1620 - 50 H20 20.8164 6.8586 54.4951 H 1 <0> 0.1512 - 51 H21 22.2839 5.3659 53.2177 H 1 <0> 0.1501 + 1 N1 29.3320 0.8789 54.1964 N.3 1 <0> -0.8109 + 2 C1 30.3391 -0.1817 54.1564 C.3 1 <0> 0.1601 + 3 C2 29.6966 -1.5559 53.9840 C.3 1 <0> -0.0887 + 4 C3 28.8057 -1.5977 52.7472 C.3 1 <0> -0.0777 + 5 C4 27.8097 -0.4414 52.7646 C.3 1 <0> -0.0806 + 6 C5 28.5213 0.9026 52.9725 C.3 1 <0> 0.1766 + 7 H1 29.1838 1.1013 52.1118 H 1 <0> 0.0285 + 8 C6 27.5061 2.0355 53.0690 C.3 1 <0> 0.1194 + 9 O1 28.1720 3.2440 53.4925 O.3 1 <0> -0.5749 + 10 C7 26.2246 1.6837 53.8583 C.3 1 <0> 0.0647 + 11 N2 25.5482 1.5885 52.5793 N.am 1 <0> -0.4628 + 12 C8 26.6205 2.1965 51.8139 C.3 1 <0> 0.0647 + 13 C9 24.3837 1.0069 52.1496 C.2 1 <0> 0.6628 + 14 O2 23.9733 1.0391 50.9920 O.2 1 <0> -0.5850 + 15 C10 23.5905 0.2752 53.1547 C.ar 1 <0> -0.1825 + 16 C11 22.2807 0.6473 53.4572 C.ar 1 <0> 0.1954 + 17 C12 21.5563 -0.0650 54.4130 C.ar 1 <0> 0.0504 + 18 F1 20.2967 0.2831 54.7122 F 1 <0> -0.1149 + 19 C13 22.1419 -1.1494 55.0664 C.ar 1 <0> 0.1382 + 20 F2 21.4464 -1.8336 55.9843 F 1 <0> -0.1194 + 21 C14 23.4518 -1.5215 54.7639 C.ar 1 <0> -0.1806 + 22 C15 24.1761 -0.8091 53.8081 C.ar 1 <0> -0.0694 + 23 N3 21.6714 1.7428 52.8056 N.pl3 1 <0> -0.6208 + 24 C16 20.5237 1.8520 51.9994 C.ar 1 <0> 0.1371 + 25 C17 20.1164 0.7750 51.2121 C.ar 1 <0> 0.0911 + 26 F3 20.8117 -0.3713 51.2153 F 1 <0> -0.1344 + 27 C18 18.9780 0.8858 50.4137 C.ar 1 <0> -0.1083 + 28 C19 18.2469 2.0737 50.4025 C.ar 1 <0> 0.0207 + 29 I1 16.5516 2.2388 49.2132 I 1 <0> -0.1308 + 30 C20 18.6543 3.1507 51.1898 C.ar 1 <0> -0.0834 + 31 C21 19.7927 3.0399 51.9882 C.ar 1 <0> -0.1407 + 32 H2 29.8016 1.7774 54.3080 H 1 <0> 0.3678 + 33 H3 31.0535 0.0074 53.3456 H 1 <0> 0.0399 + 34 H4 30.9070 -0.1665 55.0931 H 1 <0> 0.0399 + 35 H5 30.4752 -2.3229 53.9057 H 1 <0> 0.0486 + 36 H6 29.0987 -1.7964 54.8723 H 1 <0> 0.0486 + 37 H7 29.4274 -1.5304 51.8458 H 1 <0> 0.0454 + 38 H8 28.2720 -2.5533 52.6999 H 1 <0> 0.0454 + 39 H9 27.2468 -0.4275 51.8235 H 1 <0> 0.0487 + 40 H10 27.0746 -0.6076 53.5636 H 1 <0> 0.0487 + 41 H11 28.5552 3.0409 54.3548 H 1 <0> 0.4044 + 42 H12 26.2509 0.7456 54.4190 H 1 <0> 0.0750 + 43 H13 25.8270 2.4847 54.4885 H 1 <0> 0.0750 + 44 H14 26.9157 1.6168 50.9354 H 1 <0> 0.0750 + 45 H15 26.3976 3.2272 51.5229 H 1 <0> 0.0750 + 46 H16 23.9072 -2.3658 55.2729 H 1 <0> 0.1603 + 47 H17 25.1961 -1.1090 53.5813 H 1 <0> 0.1459 + 48 H18 22.1599 2.6208 52.9484 H 1 <0> 0.4493 + 49 H19 18.6786 0.0343 49.8081 H 1 <0> 0.1620 + 50 H20 18.0992 4.0854 51.1959 H 1 <0> 0.1512 + 51 H21 20.1012 3.8854 52.5978 H 1 <0> 0.1501 @BOND 1 1 6 1 2 1 2 1 @@ -3599,76 +3599,76 @@ SMALL USER_CHARGES @ATOM - 1 C1 30.9696 -1.2471 53.9013 C.ar 1 <0> -0.1403 - 2 C2 30.3271 -1.5316 55.1096 C.ar 1 <0> -0.1154 - 3 C3 29.0827 -0.9805 55.4089 C.ar 1 <0> -0.1518 - 4 C4 28.4419 -0.1253 54.5051 C.ar 1 <0> -0.0870 - 5 C5 29.0703 0.1761 53.2805 C.ar 1 <0> -0.0637 - 6 C6 30.3172 -0.3905 53.0074 C.ar 1 <0> 0.0779 - 7 C7 28.7228 0.9808 52.1595 C.2 1 <0> -0.2343 - 8 C8 29.7464 0.8890 51.2447 C.2 1 <0> 0.0586 - 9 N1 30.7033 0.0595 51.7650 N.pl3 1 <0> -0.4890 - 10 C9 31.9375 -0.2845 51.0924 C.3 1 <0> 0.2077 - 11 C10 27.5526 1.7774 51.9250 C.ar 1 <0> 0.5708 - 12 N2 27.3260 2.7648 52.8161 N.ar 1 <0> -0.7534 - 13 C11 26.2241 3.5019 52.5795 C.ar 1 <0> 0.8802 - 14 N3 25.3510 3.3501 51.5655 N.ar 1 <0> -0.7298 - 15 C12 25.6383 2.3449 50.7126 C.ar 1 <0> 0.4605 - 16 C13 26.7354 1.5182 50.8436 C.ar 1 <0> -0.4057 - 17 N4 25.9555 4.5451 53.4923 N.pl3 1 <0> -0.7288 - 18 C14 24.9252 5.5006 53.5702 C.ar 1 <0> 0.1853 - 19 C15 24.5117 5.9988 54.8058 C.ar 1 <0> 0.0067 - 20 O1 25.0945 5.5738 55.9623 O.3 1 <0> -0.3476 - 21 C16 26.2289 6.3051 56.4223 C.3 1 <0> 0.1130 - 22 C17 23.4886 6.9449 54.8692 C.ar 1 <0> -0.1086 - 23 C18 22.8790 7.3926 53.6972 C.ar 1 <0> 0.0467 - 24 C19 23.2925 6.8943 52.4617 C.ar 1 <0> 0.1089 - 25 C20 24.3156 5.9483 52.3983 C.ar 1 <0> -0.1689 - 26 N5 22.6972 7.3297 51.2744 N.am 1 <0> -0.4596 - 27 C21 22.9947 6.9312 49.9656 C.2 1 <0> 0.6614 - 28 O2 23.8412 6.1186 49.6127 O.2 1 <0> -0.5879 - 29 C22 22.1319 7.6311 48.9701 C.2 1 <0> -0.2408 - 30 C23 22.2644 7.3847 47.6630 C.2 1 <0> -0.1315 - 31 N6 21.8450 8.3513 53.7855 N.pl3 1 <0> -0.7089 - 32 C24 20.4661 7.9297 53.9192 C.3 1 <0> 0.2013 - 33 C25 22.1546 9.7658 53.7571 C.3 1 <0> 0.2087 - 34 C26 22.3961 10.3177 55.1480 C.3 1 <0> 0.1397 - 35 N7 21.2491 10.1590 56.0005 N.3 1 <0> -0.7444 - 36 C27 20.2417 11.1995 55.7423 C.3 1 <0> 0.1613 - 37 C28 21.6299 10.1864 57.4213 C.3 1 <0> 0.1613 - 38 H1 31.9384 -1.6790 53.6735 H 1 <0> 0.1277 - 39 H2 30.8066 -2.1933 55.8265 H 1 <0> 0.1328 - 40 H3 28.6028 -1.2166 56.3550 H 1 <0> 0.1296 - 41 H4 27.4720 0.2961 54.7539 H 1 <0> 0.1378 - 42 H5 29.8772 1.3409 50.2696 H 1 <0> 0.1764 - 43 H6 32.6957 0.4516 51.3756 H 1 <0> 0.0509 - 44 H7 32.2516 -1.2889 51.3931 H 1 <0> 0.0509 - 45 H8 31.7782 -0.2706 50.0096 H 1 <0> 0.0509 - 46 H9 24.9384 2.2180 49.8936 H 1 <0> 0.0289 - 47 H10 26.9284 0.7219 50.1354 H 1 <0> 0.1592 - 48 H11 26.6418 4.6187 54.2367 H 1 <0> 0.4672 - 49 H12 26.5881 5.8576 57.3483 H 1 <0> 0.0389 - 50 H13 25.9401 7.3430 56.5855 H 1 <0> 0.0389 - 51 H14 27.0058 6.2526 55.6605 H 1 <0> 0.0389 - 52 H15 23.1699 7.3299 55.8351 H 1 <0> 0.1444 - 53 H16 24.6391 5.5594 51.4348 H 1 <0> 0.2004 - 54 H17 21.9507 8.0266 51.3742 H 1 <0> 0.3317 - 55 H18 21.3927 8.3457 49.3156 H 1 <0> 0.1317 - 56 H19 21.6556 7.8739 46.9108 H 1 <0> 0.1300 - 57 H20 23.0043 6.6700 47.3182 H 1 <0> 0.1300 - 58 H21 19.8203 8.8055 53.9716 H 1 <0> 0.0297 - 59 H22 20.3489 7.3404 54.8282 H 1 <0> 0.0297 - 60 H23 20.1825 7.3236 53.0592 H 1 <0> 0.0297 - 61 H24 23.0291 9.8862 53.1148 H 1 <0> 0.0549 - 62 H25 21.3010 10.2619 53.2915 H 1 <0> 0.0549 - 63 H26 23.2252 9.7834 55.6221 H 1 <0> 0.0344 - 64 H27 22.6408 11.3844 55.1208 H 1 <0> 0.0344 - 65 H28 19.4033 11.0357 56.4062 H 1 <0> 0.0304 - 66 H29 19.9266 11.1247 54.7098 H 1 <0> 0.0304 - 67 H30 20.6897 12.1663 55.9303 H 1 <0> 0.0304 - 68 H31 20.7354 10.0637 58.0172 H 1 <0> 0.0304 - 69 H32 22.0981 11.1387 57.6336 H 1 <0> 0.0304 - 70 H33 22.3226 9.3762 57.6075 H 1 <0> 0.0304 + 1 C1 27.9305 1.7539 51.9293 C.ar 1 <0> -0.1403 + 2 C2 28.8089 1.7051 53.0155 C.ar 1 <0> -0.1154 + 3 C3 28.4217 1.1375 54.2279 C.ar 1 <0> -0.1518 + 4 C4 27.1396 0.6000 54.3901 C.ar 1 <0> -0.0870 + 5 C5 26.2367 0.6379 53.3090 C.ar 1 <0> -0.0637 + 6 C6 26.6521 1.2128 52.1060 C.ar 1 <0> 0.0779 + 7 C7 24.8957 0.2002 53.1216 C.2 1 <0> -0.2343 + 8 C8 24.5297 0.5122 51.8325 C.2 1 <0> 0.0586 + 9 N1 25.5958 1.1225 51.2279 N.pl3 1 <0> -0.4890 + 10 C9 25.5956 1.5981 49.8612 C.3 1 <0> 0.2077 + 11 C10 24.0038 -0.4533 54.0362 C.ar 1 <0> 0.5708 + 12 N2 22.6905 -0.2017 53.8566 N.ar 1 <0> -0.7534 + 13 C11 21.8690 -0.8238 54.7236 C.ar 1 <0> 0.8802 + 14 N3 22.2253 -1.6504 55.7253 N.ar 1 <0> -0.7298 + 15 C12 23.5528 -1.8577 55.8474 C.ar 1 <0> 0.4605 + 16 C13 24.4979 -1.2806 55.0240 C.ar 1 <0> -0.4057 + 17 N4 20.4866 -0.5837 54.5653 N.pl3 1 <0> -0.7288 + 18 C14 19.7545 0.2012 53.6551 C.ar 1 <0> 0.1853 + 19 C15 18.4614 -0.1655 53.2822 C.ar 1 <0> 0.0067 + 20 O1 17.8786 -1.2883 53.7896 O.3 1 <0> -0.3476 + 21 C16 18.0726 -2.5017 53.0664 C.3 1 <0> 0.1130 + 22 C17 17.7468 0.6207 52.3784 C.ar 1 <0> -0.1086 + 23 C18 18.3253 1.7736 51.8474 C.ar 1 <0> 0.0467 + 24 C19 19.6185 2.1402 52.2202 C.ar 1 <0> 0.1089 + 25 C20 20.3331 1.3539 53.1241 C.ar 1 <0> -0.1689 + 26 N5 20.2176 3.2919 51.7022 N.am 1 <0> -0.4596 + 27 C21 21.4965 3.7934 51.9731 C.2 1 <0> 0.6614 + 28 O2 22.3377 3.3120 52.7228 O.2 1 <0> -0.5879 + 29 C22 21.7630 5.0518 51.2177 C.2 1 <0> -0.2408 + 30 C23 22.5797 5.9847 51.7172 C.2 1 <0> -0.1315 + 31 N6 17.5830 2.5547 50.9337 N.pl3 1 <0> -0.7089 + 32 C24 17.2762 3.9377 51.2342 C.3 1 <0> 0.2013 + 33 C25 17.1331 1.9846 49.6807 C.3 1 <0> 0.2087 + 34 C26 18.1530 2.1763 48.5760 C.3 1 <0> 0.1397 + 35 N7 19.4123 1.5563 48.8878 N.3 1 <0> -0.7444 + 36 C27 20.5033 2.1237 48.0802 C.3 1 <0> 0.1613 + 37 C28 19.3573 0.1003 48.6844 C.3 1 <0> 0.1613 + 38 H1 28.2374 2.1970 50.9878 H 1 <0> 0.1277 + 39 H2 29.8097 2.1167 52.9119 H 1 <0> 0.1328 + 40 H3 29.1224 1.1112 55.0582 H 1 <0> 0.1296 + 41 H4 26.8535 0.1614 55.3419 H 1 <0> 0.1378 + 42 H5 23.6046 0.3533 51.2931 H 1 <0> 0.1764 + 43 H6 25.2484 2.6356 49.8623 H 1 <0> 0.0509 + 44 H7 26.6085 1.5366 49.4512 H 1 <0> 0.0509 + 45 H8 24.9289 0.9736 49.2584 H 1 <0> 0.0509 + 46 H9 23.8457 -2.5229 56.6527 H 1 <0> 0.0289 + 47 H10 25.5551 -1.4742 55.1577 H 1 <0> 0.1592 + 48 H11 19.9103 -1.0738 55.2422 H 1 <0> 0.4672 + 49 H12 17.5553 -3.3095 53.5828 H 1 <0> 0.0389 + 50 H13 19.1402 -2.7102 53.0023 H 1 <0> 0.0389 + 51 H14 17.6592 -2.3776 52.0662 H 1 <0> 0.0389 + 52 H15 16.7390 0.3302 52.0908 H 1 <0> 0.1444 + 53 H16 21.3417 1.6395 53.4159 H 1 <0> 0.2004 + 54 H17 19.6509 3.8364 51.0426 H 1 <0> 0.3317 + 55 H18 21.2867 5.2061 50.2556 H 1 <0> 0.1317 + 56 H19 22.7970 6.9111 51.1973 H 1 <0> 0.1300 + 57 H20 23.0556 5.8297 52.6799 H 1 <0> 0.1300 + 58 H21 16.7013 4.3700 50.4160 H 1 <0> 0.0297 + 59 H22 18.2011 4.4996 51.3612 H 1 <0> 0.0297 + 60 H23 16.6933 3.9931 52.1532 H 1 <0> 0.0297 + 61 H24 16.9304 0.9283 49.8677 H 1 <0> 0.0549 + 62 H25 16.1971 2.4866 49.4287 H 1 <0> 0.0549 + 63 H26 17.7902 1.7190 47.6504 H 1 <0> 0.0344 + 64 H27 18.3464 3.2371 48.3865 H 1 <0> 0.0344 + 65 H28 21.4244 1.6255 48.3519 H 1 <0> 0.0304 + 66 H29 20.5707 3.1834 48.2890 H 1 <0> 0.0304 + 67 H30 20.2786 1.9594 47.0345 H 1 <0> 0.0304 + 68 H31 20.3248 -0.3160 48.9316 H 1 <0> 0.0304 + 69 H32 19.1161 -0.0933 47.6474 H 1 <0> 0.0304 + 70 H33 18.5930 -0.3088 49.3318 H 1 <0> 0.0304 @BOND 1 1 6 ar 2 1 2 ar @@ -3750,76 +3750,76 @@ SMALL USER_CHARGES @ATOM - 1 C1 22.0436 9.4215 55.7136 C.3 1 <0> 0.1305 - 2 C2 22.1809 9.8343 57.1763 C.3 1 <0> 0.1237 - 3 O1 21.0597 9.3724 57.9306 O.3 1 <0> -0.4138 - 4 C3 20.9581 7.9492 57.8688 C.3 1 <0> 0.1237 - 5 C4 20.7922 7.4903 56.4229 C.3 1 <0> 0.1305 - 6 N1 21.9279 7.9598 55.6170 N.3 1 <0> -0.7244 - 7 C5 21.7855 7.5465 54.2404 C.3 1 <0> 0.1915 - 8 C6 21.5657 6.0355 54.1252 C.3 1 <0> -0.0894 - 9 C7 22.8356 5.2358 54.4177 C.3 1 <0> 0.2375 - 10 N2 23.9461 5.7223 53.5906 N.pl3 1 <0> -0.7510 - 11 C8 24.2452 7.1526 53.7084 C.3 1 <0> 0.2375 - 12 C9 22.9929 7.9796 53.4066 C.3 1 <0> -0.0894 - 13 C10 24.8727 4.8368 53.0874 C.ar 1 <0> 0.1830 - 14 C11 24.6838 4.2377 51.8480 C.ar 1 <0> -0.0794 - 15 C12 25.6331 3.3449 51.3560 C.ar 1 <0> -0.0779 - 16 C13 23.4742 4.5336 51.0221 C.3 1 <0> -0.0322 - 17 C14 23.6910 5.7156 50.0825 C.3 1 <0> -0.0859 - 18 C15 26.0123 4.5443 53.8386 C.ar 1 <0> -0.1635 - 19 C16 26.9921 3.6455 53.3703 C.ar 1 <0> -0.0331 - 20 C17 26.7821 3.0451 52.1052 C.ar 1 <0> -0.1564 - 21 C18 28.2369 3.3514 54.2345 C.3 1 <0> 0.0432 - 22 C19 27.7975 2.7482 55.5873 C.3 1 <0> -0.0884 - 23 C20 29.0206 4.6607 54.4767 C.3 1 <0> -0.0884 - 24 C21 29.1371 2.3678 53.5327 C.2 1 <0> 0.1331 - 25 C22 28.9318 1.7848 52.3028 C.2 1 <0> -0.2264 - 26 C23 27.7568 2.0793 51.5158 C.2 1 <0> 0.6190 - 27 O2 27.5571 1.5715 50.4196 O.2 1 <0> -0.5486 - 28 C24 30.0385 0.9240 52.0397 C.ar 1 <0> -0.0227 - 29 C25 30.8947 1.0153 53.1403 C.ar 1 <0> 0.0593 - 30 N3 30.3244 1.8971 54.0298 N.pl3 1 <0> -0.5642 - 31 C26 32.0941 0.2993 53.2291 C.ar 1 <0> -0.0993 - 32 C27 32.4310 -0.5363 52.1615 C.ar 1 <0> -0.0089 - 33 C28 33.6479 -1.2853 52.2127 C.1 1 <0> 0.2360 - 34 N4 34.6360 -1.8935 52.2543 N.1 1 <0> -0.3691 - 35 C29 31.5995 -0.6492 51.0502 C.ar 1 <0> -0.1136 - 36 C30 30.4027 0.0729 50.9751 C.ar 1 <0> -0.0825 - 37 H1 22.9240 9.7706 55.1621 H 1 <0> 0.0419 - 38 H2 21.1571 9.9028 55.2803 H 1 <0> 0.0419 - 39 H3 23.1059 9.4477 57.6217 H 1 <0> 0.0538 - 40 H4 22.2074 10.9258 57.2549 H 1 <0> 0.0538 - 41 H5 21.8413 7.4982 58.3370 H 1 <0> 0.0538 - 42 H6 20.0833 7.6517 58.4560 H 1 <0> 0.0538 - 43 H7 20.7370 6.3959 56.4005 H 1 <0> 0.0419 - 44 H8 19.8510 7.8870 56.0204 H 1 <0> 0.0419 - 45 H9 20.8926 8.0546 53.8386 H 1 <0> 0.0163 - 46 H10 20.7624 5.7098 54.7974 H 1 <0> 0.0551 - 47 H11 21.2266 5.8023 53.1071 H 1 <0> 0.0551 - 48 H12 23.0986 5.3016 55.4810 H 1 <0> 0.0327 - 49 H13 22.6362 4.1792 54.1977 H 1 <0> 0.0327 - 50 H14 24.6271 7.3799 54.7116 H 1 <0> 0.0327 - 51 H15 25.0267 7.4359 52.9917 H 1 <0> 0.0327 - 52 H16 23.2086 9.0435 53.5655 H 1 <0> 0.0551 - 53 H17 22.7469 7.8729 52.3416 H 1 <0> 0.0551 - 54 H18 25.4677 2.8853 50.3839 H 1 <0> 0.1622 - 55 H19 23.1902 3.6491 50.4314 H 1 <0> 0.0514 - 56 H20 22.6104 4.7418 51.6722 H 1 <0> 0.0514 - 57 H21 22.7935 5.9152 49.4873 H 1 <0> 0.0370 - 58 H22 24.5170 5.5139 49.3932 H 1 <0> 0.0370 - 59 H23 23.9315 6.6252 50.6432 H 1 <0> 0.0370 - 60 H24 26.1357 5.0264 54.8065 H 1 <0> 0.1366 - 61 H25 28.6779 2.5461 56.1846 H 1 <0> 0.0465 - 62 H26 27.2562 1.8286 55.4028 H 1 <0> 0.0465 - 63 H27 27.1586 3.4582 56.0977 H 1 <0> 0.0465 - 64 H28 29.8906 4.4424 55.0833 H 1 <0> 0.0465 - 65 H29 28.3780 5.3648 54.9905 H 1 <0> 0.0465 - 66 H30 29.3277 5.0681 53.5215 H 1 <0> 0.0465 - 67 H31 30.7270 2.1577 54.9194 H 1 <0> 0.4598 - 68 H32 32.7339 0.3965 54.1015 H 1 <0> 0.1451 - 69 H33 31.8677 -1.3015 50.2215 H 1 <0> 0.1463 - 70 H34 29.7684 -0.0289 50.0993 H 1 <0> 0.1661 + 1 C1 13.4341 1.6258 50.2240 C.3 1 <0> 0.1305 + 2 C2 13.1655 3.0256 49.6790 C.3 1 <0> 0.1237 + 3 O1 12.3653 3.7715 50.5970 O.3 1 <0> -0.4138 + 4 C3 13.0223 3.8947 51.8590 C.3 1 <0> 0.1237 + 5 C4 13.2885 2.5161 52.4567 C.3 1 <0> 0.1305 + 6 N1 14.1032 1.7189 51.5290 N.3 1 <0> -0.7244 + 7 C5 14.3577 0.4041 52.0699 C.3 1 <0> 0.1915 + 8 C6 14.9661 0.4796 53.4730 C.3 1 <0> -0.0894 + 9 C7 16.4220 0.9463 53.4547 C.3 1 <0> 0.2375 + 10 N2 17.2090 0.1245 52.5277 N.pl3 1 <0> -0.7510 + 11 C8 16.7092 0.0666 51.1508 C.3 1 <0> 0.2375 + 12 C9 15.2552 -0.4119 51.1375 C.3 1 <0> -0.0894 + 13 C10 18.5115 -0.2039 52.8304 C.ar 1 <0> 0.1830 + 14 C11 18.8065 -1.3608 53.5412 C.ar 1 <0> -0.0794 + 15 C12 20.1307 -1.6757 53.8371 C.ar 1 <0> -0.0779 + 16 C13 17.7248 -2.2845 53.9987 C.3 1 <0> -0.0322 + 17 C14 17.4076 -3.3600 52.9645 C.3 1 <0> -0.0859 + 18 C15 19.5409 0.6417 52.4132 C.ar 1 <0> -0.1635 + 19 C16 20.8913 0.3526 52.6960 C.ar 1 <0> -0.0331 + 20 C17 21.1721 -0.8307 53.4213 C.ar 1 <0> -0.1564 + 21 C18 21.9974 1.3161 52.2152 C.3 1 <0> 0.0432 + 22 C19 21.7781 2.7108 52.8425 C.3 1 <0> -0.0884 + 23 C20 21.9564 1.4243 50.6745 C.3 1 <0> -0.0884 + 24 C21 23.3516 0.8028 52.6314 C.2 1 <0> 0.1331 + 25 C22 23.6232 -0.3477 53.3365 C.2 1 <0> -0.2264 + 26 C23 22.5670 -1.2309 53.7737 C.2 1 <0> 0.6190 + 27 O2 22.7889 -2.2588 54.4010 O.2 1 <0> -0.5486 + 28 C24 25.0375 -0.4317 53.5029 C.ar 1 <0> -0.0227 + 29 C25 25.5872 0.6926 52.8812 C.ar 1 <0> 0.0593 + 30 N3 24.5433 1.4234 52.3613 N.pl3 1 <0> -0.5642 + 31 C26 26.9639 0.9426 52.8466 C.ar 1 <0> -0.0993 + 32 C27 27.8068 0.0164 53.4657 C.ar 1 <0> -0.0089 + 33 C28 29.2199 0.2346 53.4529 C.1 1 <0> 0.2360 + 34 N4 30.3673 0.4117 53.4425 N.1 1 <0> -0.3691 + 35 C29 27.2906 -1.1143 54.0935 C.ar 1 <0> -0.1136 + 36 C30 25.9113 -1.3513 54.1205 C.ar 1 <0> -0.0825 + 37 H1 14.0647 1.0822 49.5112 H 1 <0> 0.0419 + 38 H2 12.4844 1.0836 50.3212 H 1 <0> 0.0419 + 39 H3 14.0974 3.5692 49.4804 H 1 <0> 0.0538 + 40 H4 12.6143 2.9591 48.7356 H 1 <0> 0.0538 + 41 H5 13.9494 4.4672 51.7350 H 1 <0> 0.0538 + 42 H6 12.3655 4.4669 52.5222 H 1 <0> 0.0538 + 43 H7 13.8103 2.6370 53.4129 H 1 <0> 0.0419 + 44 H8 12.3326 2.0127 52.6517 H 1 <0> 0.0419 + 45 H9 13.3849 -0.1108 52.1451 H 1 <0> 0.0163 + 46 H10 14.3746 1.1437 54.1152 H 1 <0> 0.0551 + 47 H11 14.9186 -0.5155 53.9350 H 1 <0> 0.0551 + 48 H12 16.4863 2.0042 53.1706 H 1 <0> 0.0327 + 49 H13 16.8251 0.8585 54.4718 H 1 <0> 0.0327 + 50 H14 16.7978 1.0501 50.6725 H 1 <0> 0.0327 + 51 H15 17.3093 -0.6371 50.5599 H 1 <0> 0.0327 + 52 H16 14.8693 -0.3848 50.1109 H 1 <0> 0.0551 + 53 H17 15.2267 -1.4650 51.4475 H 1 <0> 0.0551 + 54 H18 20.3421 -2.5855 54.3951 H 1 <0> 0.1622 + 55 H19 18.0106 -2.7666 54.9462 H 1 <0> 0.0514 + 56 H20 16.8085 -1.7169 54.2232 H 1 <0> 0.0514 + 57 H21 16.6132 -4.0254 53.3194 H 1 <0> 0.0370 + 58 H22 18.2930 -3.9693 52.7577 H 1 <0> 0.0370 + 59 H23 17.0754 -2.9133 52.0213 H 1 <0> 0.0370 + 60 H24 19.2827 1.5419 51.8587 H 1 <0> 0.1366 + 61 H25 22.5590 3.3776 52.4986 H 1 <0> 0.0465 + 62 H26 21.8164 2.6210 53.9210 H 1 <0> 0.0465 + 63 H27 20.8095 3.0856 52.5360 H 1 <0> 0.0465 + 64 H28 22.7358 2.1020 50.3490 H 1 <0> 0.0465 + 65 H29 20.9873 1.8031 50.3746 H 1 <0> 0.0465 + 66 H30 22.1182 0.4418 50.2489 H 1 <0> 0.0465 + 67 H31 24.6456 2.2911 51.8534 H 1 <0> 0.4598 + 68 H32 27.3537 1.8283 52.3533 H 1 <0> 0.1451 + 69 H33 27.9524 -1.8323 54.5736 H 1 <0> 0.1463 + 70 H34 25.5288 -2.2395 54.6151 H 1 <0> 0.1661 @BOND 1 1 6 1 2 1 2 1 @@ -3903,85 +3903,85 @@ SMALL USER_CHARGES @ATOM - 1 C1 38.5261 -2.0371 48.9631 C.3 1 <0> 0.1501 - 2 N1 37.3207 -1.9517 49.7853 N.3 1 <0> -0.7213 - 3 C2 36.1151 -1.9900 48.9485 C.3 1 <0> 0.1628 - 4 C3 34.8504 -1.8975 49.8092 C.3 1 <0> 0.1693 - 5 N2 34.8653 -0.6806 50.6301 N.3 1 <0> -0.7317 - 6 C4 36.0704 -0.6427 51.4677 C.3 1 <0> 0.1693 - 7 C5 37.3356 -0.7360 50.6079 C.3 1 <0> 0.1628 - 8 C6 33.6755 -0.5946 51.4403 C.3 1 <0> 0.1924 - 9 C7 32.4217 -0.6281 50.5652 C.3 1 <0> -0.0893 - 10 C8 31.1472 -0.4745 51.3959 C.3 1 <0> 0.2280 - 11 N3 31.2339 0.7221 52.2391 N.pl3 1 <0> -0.7184 - 12 C9 32.4075 0.7947 53.1181 C.3 1 <0> 0.2280 - 13 C10 33.6886 0.6731 52.2970 C.3 1 <0> -0.0893 - 14 C11 30.1255 1.4966 52.4991 C.ar 1 <0> 0.1694 - 15 C12 29.6943 1.6787 53.8131 C.ar 1 <0> -0.1752 - 16 C13 28.5718 2.4637 54.0764 C.ar 1 <0> 0.0658 - 17 O1 28.1647 2.6280 55.3668 O.3 1 <0> -0.3549 - 18 C14 27.2313 1.6786 55.8771 C.3 1 <0> 0.1154 - 19 C15 27.8804 3.0666 53.0256 C.ar 1 <0> 0.1127 - 20 C16 28.3116 2.8845 51.7116 C.ar 1 <0> -0.0967 - 21 C17 29.4342 2.0994 51.4484 C.ar 1 <0> -0.1492 - 22 N4 26.7414 3.8623 53.2770 N.pl3 1 <0> -0.7052 - 23 C18 25.5828 4.1314 52.5246 C.ar 1 <0> 0.9067 - 24 N5 25.4962 3.5359 51.3199 N.ar 1 <0> -0.7574 - 25 C19 24.3735 3.8157 50.6260 C.ar 1 <0> 0.4921 - 26 C20 23.3726 4.6452 51.0891 C.ar 1 <0> -0.3327 - 27 Cl1 21.9794 4.9410 50.1320 Cl 1 <0> -0.0462 - 28 C21 23.5817 5.1933 52.3382 C.ar 1 <0> 0.7229 - 29 N6 24.6792 4.9569 53.0864 N.ar 1 <0> -0.7941 - 30 N7 22.5959 6.0552 52.8786 N.pl3 1 <0> -0.7838 - 31 C22 22.1987 6.3319 54.1968 C.ar 1 <0> 0.2448 - 32 C23 22.3162 5.3397 55.1702 C.ar 1 <0> -0.1590 - 33 C24 21.9248 5.6011 56.4833 C.ar 1 <0> -0.0582 - 34 C25 21.4160 6.8546 56.8230 C.ar 1 <0> -0.1723 - 35 C26 21.2985 7.8468 55.8495 C.ar 1 <0> -0.0289 - 36 C27 21.6898 7.5854 54.5364 C.ar 1 <0> -0.4912 - 37 P1 21.5259 8.8689 53.3281 P.3 1 <0> 1.5037 - 38 O2 20.6330 8.5613 52.1566 O.2 1 <0> -0.9133 - 39 C28 23.1620 9.3233 52.7420 C.3 1 <0> -0.4621 - 40 C29 20.9599 10.3645 54.1467 C.3 1 <0> -0.4621 - 41 H1 38.5031 -2.9457 48.3558 H 1 <0> 0.0316 - 42 H2 39.4159 -2.0607 49.5982 H 1 <0> 0.0316 - 43 H3 38.5926 -1.1713 48.2988 H 1 <0> 0.0316 - 44 H4 36.1220 -1.1735 48.2135 H 1 <0> 0.0376 - 45 H5 36.0826 -2.9325 48.3885 H 1 <0> 0.0376 - 46 H6 33.9799 -1.8837 49.1420 H 1 <0> 0.0374 - 47 H7 34.7654 -2.7940 50.4384 H 1 <0> 0.0374 - 48 H8 36.1029 0.2999 52.0276 H 1 <0> 0.0374 - 49 H9 36.0626 -1.4590 52.2028 H 1 <0> 0.0374 - 50 H10 37.4217 0.1611 49.9797 H 1 <0> 0.0376 - 51 H11 38.2057 -0.7510 51.2756 H 1 <0> 0.0376 - 52 H12 33.6582 -1.4637 52.1049 H 1 <0> 0.0193 - 53 H13 32.4609 0.1560 49.8032 H 1 <0> 0.0558 - 54 H14 32.3823 -1.5829 50.0298 H 1 <0> 0.0558 - 55 H15 30.2658 -0.4171 50.7456 H 1 <0> 0.0361 - 56 H16 31.0330 -1.3693 52.0204 H 1 <0> 0.0361 - 57 H17 32.3965 1.7335 53.6868 H 1 <0> 0.0361 - 58 H18 32.3829 -0.0258 53.8471 H 1 <0> 0.0361 - 59 H19 33.8121 1.5580 51.6711 H 1 <0> 0.0558 - 60 H20 34.5442 0.6388 52.9751 H 1 <0> 0.0558 - 61 H21 30.2306 1.2100 54.6351 H 1 <0> 0.1466 - 62 H22 26.9973 1.9310 56.9107 H 1 <0> 0.0417 - 63 H23 27.6686 0.6824 55.8159 H 1 <0> 0.0417 - 64 H24 26.3269 1.7236 55.2715 H 1 <0> 0.0417 - 65 H25 27.7816 3.3501 50.8846 H 1 <0> 0.1595 - 66 H26 29.7613 1.9632 50.4207 H 1 <0> 0.1437 - 67 H27 26.7657 4.3315 54.1768 H 1 <0> 0.4625 - 68 H28 24.3104 3.3323 49.6559 H 1 <0> 0.0399 - 69 H29 22.0811 6.5676 52.1721 H 1 <0> 0.5056 - 70 H30 22.7112 4.3589 54.9178 H 1 <0> 0.1563 - 71 H31 22.0161 4.8287 57.2414 H 1 <0> 0.1395 - 72 H32 21.1119 7.0588 57.8455 H 1 <0> 0.1387 - 73 H33 20.9014 8.8211 56.1198 H 1 <0> 0.1329 - 74 H34 23.0850 10.1157 51.9938 H 1 <0> 0.0941 - 75 H35 23.7719 9.6810 53.5749 H 1 <0> 0.0941 - 76 H36 23.6519 8.4570 52.2911 H 1 <0> 0.0941 - 77 H37 20.8516 11.1717 53.4184 H 1 <0> 0.0941 - 78 H38 19.9936 10.1867 54.6245 H 1 <0> 0.0941 - 79 H39 21.6809 10.6695 54.9088 H 1 <0> 0.0941 + 1 C1 11.1388 2.0404 53.5114 C.3 1 <0> 0.1501 + 2 N1 12.4965 1.7294 53.0685 N.3 1 <0> -0.7213 + 3 C2 12.4761 1.0192 51.7838 C.3 1 <0> 0.1628 + 4 C3 13.8991 0.6899 51.3198 C.3 1 <0> 0.1693 + 5 N2 14.6079 -0.1030 52.3317 N.3 1 <0> -0.7317 + 6 C4 14.6293 0.6075 53.6162 C.3 1 <0> 0.1693 + 7 C5 13.2067 0.9381 54.0806 C.3 1 <0> 0.1628 + 8 C6 15.9471 -0.4118 51.8948 C.3 1 <0> 0.1924 + 9 C7 16.4815 -1.6468 52.6214 C.3 1 <0> -0.0893 + 10 C8 17.9244 -1.9583 52.2221 C.3 1 <0> 0.2280 + 11 N3 18.7664 -0.7710 52.4005 N.pl3 1 <0> -0.7184 + 12 C9 18.3120 0.4389 51.7042 C.3 1 <0> 0.2280 + 13 C10 16.8822 0.7786 52.1173 C.3 1 <0> -0.0893 + 14 C11 20.0721 -0.8764 52.8244 C.ar 1 <0> 0.1694 + 15 C12 20.3598 -1.4551 54.0605 C.ar 1 <0> -0.1752 + 16 C13 21.6827 -1.5621 54.4896 C.ar 1 <0> 0.0658 + 17 O1 21.9435 -2.1288 55.7015 O.3 1 <0> -0.3549 + 18 C14 22.1564 -3.5385 55.7246 C.3 1 <0> 0.1154 + 19 C15 22.7180 -1.0903 53.6825 C.ar 1 <0> 0.1127 + 20 C16 22.4303 -0.5116 52.4464 C.ar 1 <0> -0.0967 + 21 C17 21.1074 -0.4046 52.0174 C.ar 1 <0> -0.1492 + 22 N4 24.0616 -1.1903 54.1048 N.pl3 1 <0> -0.7052 + 23 C18 25.2001 -0.4023 53.8528 C.ar 1 <0> 0.9067 + 24 N5 26.3482 -0.8014 54.4326 N.ar 1 <0> -0.7574 + 25 C19 27.4189 -0.0235 54.1702 C.ar 1 <0> 0.4921 + 26 C20 27.3722 1.1015 53.3723 C.ar 1 <0> -0.3327 + 27 Cl1 28.7897 2.0284 53.0968 Cl 1 <0> -0.0462 + 28 C21 26.1364 1.4031 52.8374 C.ar 1 <0> 0.7229 + 29 N6 25.0252 0.6703 53.0575 N.ar 1 <0> -0.7941 + 30 N7 26.0125 2.5444 52.0076 N.pl3 1 <0> -0.7838 + 31 C22 24.9206 3.1077 51.3276 C.ar 1 <0> 0.2448 + 32 C23 23.6365 2.9592 51.8519 C.ar 1 <0> -0.1590 + 33 C24 22.5431 3.5132 51.1864 C.ar 1 <0> -0.0582 + 34 C25 22.7336 4.2158 49.9965 C.ar 1 <0> -0.1723 + 35 C26 24.0177 4.3643 49.4722 C.ar 1 <0> -0.0289 + 36 C27 25.1111 3.8102 50.1378 C.ar 1 <0> -0.4912 + 37 P1 26.7257 4.0190 49.4422 P.3 1 <0> 1.5037 + 38 O2 27.7268 4.7394 50.3044 O.2 1 <0> -0.9133 + 39 C28 26.5701 4.8581 47.8616 C.3 1 <0> -0.4621 + 40 C29 27.3699 2.4064 48.9821 C.3 1 <0> -0.4621 + 41 H1 10.6208 2.6292 52.7499 H 1 <0> 0.0316 + 42 H2 11.1668 2.6145 54.4415 H 1 <0> 0.0316 + 43 H3 10.5775 1.1184 53.6854 H 1 <0> 0.0316 + 44 H4 11.8881 0.0942 51.8566 H 1 <0> 0.0376 + 45 H5 12.0016 1.6479 51.0205 H 1 <0> 0.0376 + 46 H6 13.8334 0.1223 50.3835 H 1 <0> 0.0374 + 47 H7 14.4407 1.6202 51.1004 H 1 <0> 0.0374 + 48 H8 15.1037 -0.0212 54.3795 H 1 <0> 0.0374 + 49 H9 15.2179 1.5322 53.5428 H 1 <0> 0.0374 + 50 H10 12.6654 0.0081 54.3016 H 1 <0> 0.0376 + 51 H11 13.2730 1.5067 55.0162 H 1 <0> 0.0376 + 52 H12 15.9090 -0.6290 50.8231 H 1 <0> 0.0193 + 53 H13 16.4203 -1.5143 53.7057 H 1 <0> 0.0558 + 54 H14 15.8523 -2.5091 52.3756 H 1 <0> 0.0558 + 55 H15 18.3178 -2.7943 52.8132 H 1 <0> 0.0361 + 56 H16 17.9310 -2.2717 51.1707 H 1 <0> 0.0361 + 57 H17 18.9892 1.2756 51.9190 H 1 <0> 0.0361 + 58 H18 18.3308 0.2776 50.6184 H 1 <0> 0.0361 + 59 H19 16.8636 1.0912 53.1623 H 1 <0> 0.0558 + 60 H20 16.5318 1.6258 51.5235 H 1 <0> 0.0558 + 61 H21 19.5553 -1.8238 54.6928 H 1 <0> 0.1466 + 62 H22 22.3522 -3.8512 56.7496 H 1 <0> 0.0417 + 63 H23 23.0026 -3.7804 55.0823 H 1 <0> 0.0417 + 64 H24 21.2577 -4.0297 55.3534 H 1 <0> 0.0417 + 65 H25 23.2286 -0.1413 51.8084 H 1 <0> 0.1595 + 66 H26 20.8939 0.0489 51.0527 H 1 <0> 0.1437 + 67 H27 24.2386 -1.9878 54.7074 H 1 <0> 0.4625 + 68 H28 28.3408 -0.3512 54.6409 H 1 <0> 0.0399 + 69 H29 26.8840 3.0465 51.8845 H 1 <0> 0.5056 + 70 H30 23.4752 2.4138 52.7783 H 1 <0> 0.1563 + 71 H31 21.5431 3.3976 51.5944 H 1 <0> 0.1395 + 72 H32 21.8824 4.6481 49.4785 H 1 <0> 0.1387 + 73 H33 24.1600 4.9124 48.5453 H 1 <0> 0.1329 + 74 H34 27.5565 4.9980 47.4131 H 1 <0> 0.0941 + 75 H35 25.9533 4.2651 47.1822 H 1 <0> 0.0941 + 76 H36 26.1029 5.8358 48.0014 H 1 <0> 0.0941 + 77 H37 28.3677 2.5113 48.5497 H 1 <0> 0.0941 + 78 H38 27.4317 1.7630 49.8630 H 1 <0> 0.0941 + 79 H39 26.7127 1.9371 48.2464 H 1 <0> 0.0941 @BOND 1 1 2 1 2 2 7 1 @@ -4073,67 +4073,67 @@ SMALL USER_CHARGES @ATOM - 1 C1 36.2291 -1.1815 48.1460 C.3 1 <0> 0.1210 - 2 O1 35.0374 -1.8886 48.4684 O.3 1 <0> -0.3459 - 3 C2 34.2893 -1.3942 49.4940 C.ar 1 <0> 0.1002 - 4 C3 34.7178 -0.2450 50.1631 C.ar 1 <0> -0.1885 - 5 C4 33.1102 -2.0219 49.8760 C.ar 1 <0> 0.0750 - 6 O2 32.6785 -3.1422 49.2345 O.3 1 <0> -0.3393 - 7 C5 31.4577 -3.7222 49.6914 C.3 1 <0> 0.1173 - 8 C6 32.3624 -1.4984 50.9269 C.ar 1 <0> -0.0984 - 9 C7 32.7936 -0.3425 51.5997 C.ar 1 <0> -0.1574 - 10 C8 33.9897 0.3002 51.2170 C.ar 1 <0> 0.4159 - 11 C9 32.0605 0.2057 52.6607 C.ar 1 <0> 0.1706 - 12 C10 32.5130 1.3482 53.3048 C.ar 1 <0> -0.3309 - 13 C11 33.6942 1.9063 52.8597 C.ar 1 <0> 0.4415 - 14 N1 34.4313 1.4090 51.8403 N.ar 1 <0> -0.6766 - 15 O3 30.8938 -0.3575 53.0894 O.3 1 <0> -0.2420 - 16 C12 29.7495 0.4173 53.0309 C.ar 1 <0> 0.0429 - 17 C13 28.8703 0.4452 54.1134 C.ar 1 <0> -0.1009 - 18 C14 27.7161 1.2262 54.0546 C.ar 1 <0> -0.1613 - 19 C15 27.4411 1.9794 52.9132 C.ar 1 <0> 0.0733 - 20 C16 28.3203 1.9515 51.8306 C.ar 1 <0> -0.1613 - 21 C17 29.4745 1.1704 51.8895 C.ar 1 <0> -0.1009 - 22 N2 26.2847 2.7577 52.8529 N.am 1 <0> -0.4594 - 23 C18 25.8441 3.5726 51.8016 C.2 1 <0> 0.7113 - 24 O4 26.3939 3.7576 50.7206 O.2 1 <0> -0.5686 - 25 C19 24.5383 4.2518 52.1300 C.3 1 <0> -0.2958 - 26 C20 23.3507 3.8151 51.3161 C.3 1 <0> -0.0970 - 27 C21 23.9784 5.1482 51.0593 C.3 1 <0> -0.0970 - 28 C22 24.3273 4.6218 53.5320 C.2 1 <0> 0.7102 - 29 O5 24.3194 3.7794 54.4544 O.2 1 <0> -0.5801 - 30 N3 24.1363 6.0029 53.7065 N.am 1 <0> -0.4605 - 31 C23 23.9061 6.7285 54.8994 C.ar 1 <0> 0.0530 - 32 C24 23.1530 7.9021 54.8676 C.ar 1 <0> -0.1433 - 33 C25 22.9266 8.6177 56.0434 C.ar 1 <0> -0.1378 - 34 C26 23.4535 8.1597 57.2509 C.ar 1 <0> 0.1006 - 35 F1 23.2385 8.8482 58.3795 F 1 <0> -0.1396 - 36 C27 24.2068 6.9860 57.2827 C.ar 1 <0> -0.1378 - 37 C28 24.4331 6.2705 56.1070 C.ar 1 <0> -0.1433 - 38 H1 36.7334 -1.6768 47.3126 H 1 <0> 0.0438 - 39 H2 36.8857 -1.1550 49.0193 H 1 <0> 0.0438 - 40 H3 35.9694 -0.1604 47.8567 H 1 <0> 0.0438 - 41 H4 35.6449 0.2329 49.8498 H 1 <0> 0.1650 - 42 H5 31.2381 -4.6041 49.0913 H 1 <0> 0.0436 - 43 H6 30.6595 -2.9868 49.5987 H 1 <0> 0.0436 - 44 H7 31.5807 -4.0060 50.7357 H 1 <0> 0.0436 - 45 H8 31.4412 -2.0005 51.2150 H 1 <0> 0.1643 - 46 H9 31.9639 1.7910 54.1282 H 1 <0> 0.1586 - 47 H10 34.0971 2.7996 53.3255 H 1 <0> 0.0242 - 48 H11 29.0796 -0.1387 55.0055 H 1 <0> 0.1546 - 49 H12 27.0373 1.2400 54.9036 H 1 <0> 0.1579 - 50 H13 28.1156 2.5339 50.9360 H 1 <0> 0.1579 - 51 H14 30.1557 1.1534 51.0430 H 1 <0> 0.1546 - 52 H15 25.6759 2.7341 53.6791 H 1 <0> 0.3319 - 53 H16 23.4727 3.0477 50.5604 H 1 <0> 0.0906 - 54 H17 22.3827 3.8003 51.8035 H 1 <0> 0.0906 - 55 H18 24.5226 5.2775 50.1308 H 1 <0> 0.0906 - 56 H19 23.4325 6.0302 51.3739 H 1 <0> 0.0906 - 57 H20 24.1679 6.5598 52.8551 H 1 <0> 0.3220 - 58 H21 22.7373 8.2684 53.9323 H 1 <0> 0.1556 - 59 H22 22.3406 9.5317 56.0195 H 1 <0> 0.1521 - 60 H23 24.6167 6.6303 58.2234 H 1 <0> 0.1521 - 61 H24 25.0215 5.3571 56.1437 H 1 <0> 0.1556 + 1 C1 28.2610 4.0116 52.4735 C.3 1 <0> 0.1210 + 2 O1 27.3061 3.3585 51.6453 O.3 1 <0> -0.3459 + 3 C2 26.6677 2.2796 52.1787 C.ar 1 <0> 0.1002 + 4 C3 27.2200 1.0067 52.0157 C.ar 1 <0> -0.1885 + 5 C4 25.4783 2.4366 52.8794 C.ar 1 <0> 0.0750 + 6 O2 24.9270 3.6699 53.0475 O.3 1 <0> -0.3393 + 7 C5 24.0093 4.1122 52.0487 C.3 1 <0> 0.1173 + 8 C6 24.8441 1.3196 53.4154 C.ar 1 <0> -0.0984 + 9 C7 25.3998 0.0393 53.2513 C.ar 1 <0> -0.1574 + 10 C8 26.6072 -0.1276 52.5412 C.ar 1 <0> 0.4159 + 11 C9 24.7824 -1.1021 53.7804 C.ar 1 <0> 0.1706 + 12 C10 25.3564 -2.3525 53.6012 C.ar 1 <0> -0.3309 + 13 C11 26.5388 -2.4161 52.8923 C.ar 1 <0> 0.4415 + 14 N1 27.1666 -1.3397 52.3657 N.ar 1 <0> -0.6766 + 15 O3 23.6131 -1.0230 54.4795 O.3 1 <0> -0.2420 + 16 C12 22.5114 -0.4997 53.8272 C.ar 1 <0> 0.0429 + 17 C13 21.6985 0.4336 54.4705 C.ar 1 <0> -0.1009 + 18 C14 20.5872 0.9612 53.8130 C.ar 1 <0> -0.1613 + 19 C15 20.2888 0.5555 52.5122 C.ar 1 <0> 0.0733 + 20 C16 21.1017 -0.3778 51.8690 C.ar 1 <0> -0.1613 + 21 C17 22.2130 -0.9055 52.5265 C.ar 1 <0> -0.1009 + 22 N2 19.1751 1.0805 51.8560 N.am 1 <0> -0.4594 + 23 C18 18.7202 0.7964 50.5614 C.2 1 <0> 0.7113 + 24 O4 19.2164 0.0219 49.7497 O.2 1 <0> -0.5686 + 25 C19 17.4743 1.5759 50.2229 C.3 1 <0> -0.2958 + 26 C20 16.8114 1.2172 48.9209 C.3 1 <0> -0.0970 + 27 C21 17.5788 2.4958 49.0371 C.3 1 <0> -0.0970 + 28 C22 16.6295 1.9813 51.3495 C.2 1 <0> 0.7102 + 29 O5 17.0461 2.7151 52.2706 O.2 1 <0> -0.5801 + 30 N3 15.3293 1.4543 51.2707 N.am 1 <0> -0.4605 + 31 C23 14.2428 1.6215 52.1618 C.ar 1 <0> 0.0530 + 32 C24 13.0206 1.0045 51.8950 C.ar 1 <0> -0.1433 + 33 C25 11.9495 1.1699 52.7730 C.ar 1 <0> -0.1378 + 34 C26 12.1005 1.9522 53.9179 C.ar 1 <0> 0.1006 + 35 F1 11.0712 2.1131 54.7597 F 1 <0> -0.1396 + 36 C27 13.3228 2.5691 54.1848 C.ar 1 <0> -0.1378 + 37 C28 14.3939 2.4038 53.3067 C.ar 1 <0> -0.1433 + 38 H1 28.6980 4.8543 51.9322 H 1 <0> 0.0438 + 39 H2 29.0428 3.3030 52.7584 H 1 <0> 0.0438 + 40 H3 27.7600 4.3792 53.3721 H 1 <0> 0.0438 + 41 H4 28.1526 0.9031 51.4629 H 1 <0> 0.1650 + 42 H5 23.6515 5.1066 52.3118 H 1 <0> 0.0436 + 43 H6 23.1796 3.4084 51.9932 H 1 <0> 0.0436 + 44 H7 24.5304 4.1469 51.0930 H 1 <0> 0.0436 + 45 H8 23.9133 1.4578 53.9618 H 1 <0> 0.1643 + 46 H9 24.8979 -3.2501 54.0004 H 1 <0> 0.1586 + 47 H10 27.0332 -3.3665 52.7202 H 1 <0> 0.0242 + 48 H11 21.9264 0.7540 55.4834 H 1 <0> 0.1546 + 49 H12 19.9599 1.6873 54.3240 H 1 <0> 0.1579 + 50 H13 20.8781 -0.7015 50.8557 H 1 <0> 0.1579 + 51 H14 22.8426 -1.6318 52.0197 H 1 <0> 0.1546 + 52 H15 18.6142 1.7602 52.3826 H 1 <0> 0.3319 + 53 H16 17.2330 0.4318 48.3042 H 1 <0> 0.0906 + 54 H17 15.7307 1.2819 48.8701 H 1 <0> 0.0906 + 55 H18 18.5164 2.5705 48.4985 H 1 <0> 0.0906 + 56 H19 17.0141 3.4206 49.0643 H 1 <0> 0.0906 + 57 H20 15.1427 0.8700 50.4584 H 1 <0> 0.3220 + 58 H21 12.8914 0.3924 51.0059 H 1 <0> 0.1556 + 59 H22 10.9974 0.6901 52.5660 H 1 <0> 0.1521 + 60 H23 13.4394 3.1781 55.0764 H 1 <0> 0.1521 + 61 H24 15.3418 2.8893 53.5248 H 1 <0> 0.1556 @BOND 1 1 2 1 2 2 3 1 @@ -4207,79 +4207,79 @@ SMALL USER_CHARGES @ATOM - 1 C1 31.2365 -0.3450 51.7055 C.ar 1 <0> -0.0965 - 2 C2 32.2518 0.0726 50.8450 C.ar 1 <0> -0.1347 - 3 C3 33.3558 0.7593 51.3503 C.ar 1 <0> -0.1108 - 4 C4 33.4445 1.0283 52.7161 C.ar 1 <0> -0.1347 - 5 C5 32.4292 0.6107 53.5766 C.ar 1 <0> -0.0965 - 6 C6 31.3252 -0.0760 53.0713 C.ar 1 <0> -0.1338 - 7 C7 30.2541 -0.5156 53.9795 C.2 1 <0> 0.6717 - 8 O1 30.3824 -1.6367 54.4702 O.2 1 <0> -0.5932 - 9 N1 29.1785 0.3495 54.2051 N.am 1 <0> -0.4658 - 10 C8 28.0980 -0.0695 55.0867 C.3 1 <0> 0.0593 - 11 C9 29.0383 1.6621 53.6260 C.3 1 <0> 0.1013 - 12 H1 30.0653 2.0136 53.4912 H 1 <0> 0.0912 - 13 C10 28.3265 1.6259 52.2667 C.3 1 <0> 0.0900 - 14 H2 29.0274 1.2304 51.5493 H 1 <0> 0.0682 - 15 O2 27.2254 0.7168 52.3286 O.3 1 <0> -0.4009 - 16 C11 27.6519 -0.6322 52.1882 C.3 1 <0> 0.1117 - 17 C12 28.2862 2.6000 54.5544 C.3 1 <0> -0.1335 - 18 C13 28.2871 4.0042 53.9527 C.3 1 <0> 0.4513 - 19 H3 29.1093 4.5490 54.3878 H 1 <0> 0.0959 - 20 O3 28.4997 4.0740 52.5595 O.3 1 <0> -0.4059 - 21 N2 27.1039 4.7612 54.2494 N.pl3 1 <0> -0.5429 - 22 C14 25.9150 4.8630 53.5936 C.ar 1 <0> 0.0932 - 23 C15 25.5906 4.1334 52.4145 C.ar 1 <0> 0.1369 - 24 N3 26.4321 3.2744 51.7390 N.pl3 1 <0> -0.5163 - 25 C16 27.8798 3.0500 51.7798 C.3 1 <0> 0.4586 - 26 C17 28.5129 3.3355 50.3954 C.3 1 <0> -0.1099 - 27 C18 26.9210 5.6164 55.3327 C.ar 1 <0> 0.1481 - 28 C19 25.6251 6.2136 55.2752 C.ar 1 <0> -0.0877 - 29 C20 25.2847 7.1212 56.3104 C.ar 1 <0> -0.0523 - 30 C21 26.1822 7.4134 57.3415 C.ar 1 <0> -0.1718 - 31 C22 27.4301 6.8147 57.3768 C.ar 1 <0> -0.0888 - 32 C23 27.8133 5.9147 56.3831 C.ar 1 <0> -0.1771 - 33 C24 24.8704 5.7265 54.1121 C.ar 1 <0> 0.0281 - 34 C25 23.5995 5.9149 53.5781 C.ar 1 <0> -0.1388 - 35 C26 23.2462 5.1826 52.4555 C.ar 1 <0> -0.0610 - 36 C27 21.8378 5.4762 52.0584 C.3 1 <0> 0.1363 - 37 N4 21.4444 6.4470 53.0582 N.am 1 <0> -0.5884 - 38 C28 22.4536 6.7301 53.9730 C.2 1 <0> 0.7227 - 39 O4 22.4087 7.4982 54.9137 O.2 1 <0> -0.6290 - 40 C29 24.2321 4.3348 51.9567 C.ar 1 <0> -0.0426 - 41 C30 24.2708 3.3690 50.8680 C.ar 1 <0> -0.0782 - 42 C31 25.5435 2.7303 50.7866 C.ar 1 <0> 0.1516 - 43 C32 25.7493 1.7108 49.8297 C.ar 1 <0> -0.1534 - 44 C33 24.7253 1.3540 48.9494 C.ar 1 <0> -0.1029 - 45 C34 23.4960 1.9865 49.0017 C.ar 1 <0> -0.1610 - 46 C35 23.2609 2.9813 49.9500 C.ar 1 <0> -0.0773 - 47 H4 30.3812 -0.8802 51.3009 H 1 <0> 0.1432 - 48 H5 32.1834 -0.1367 49.7815 H 1 <0> 0.1383 - 49 H6 34.1469 1.0833 50.6805 H 1 <0> 0.1383 - 50 H7 34.3046 1.5624 53.1092 H 1 <0> 0.1383 - 51 H8 32.5095 0.8258 54.6391 H 1 <0> 0.1432 - 52 H9 28.3289 0.2353 56.1040 H 1 <0> 0.0514 - 53 H10 27.9968 -1.1508 55.0419 H 1 <0> 0.0514 - 54 H11 27.1707 0.3978 54.7654 H 1 <0> 0.0514 - 55 H12 26.7838 -1.2906 52.2410 H 1 <0> 0.0383 - 56 H13 28.3581 -0.8705 52.9848 H 1 <0> 0.0383 - 57 H14 28.1396 -0.7455 51.2193 H 1 <0> 0.0383 - 58 H15 27.2916 2.2421 54.7596 H 1 <0> 0.0780 - 59 H16 28.8368 2.6406 55.4861 H 1 <0> 0.0780 - 60 H17 29.5791 3.1616 50.4569 H 1 <0> 0.0636 - 61 H18 28.3185 4.3660 50.1289 H 1 <0> 0.0636 - 62 H19 28.0687 2.6717 49.6653 H 1 <0> 0.0636 - 63 H20 24.3175 7.6092 56.3286 H 1 <0> 0.1737 - 64 H21 25.8950 8.1135 58.1214 H 1 <0> 0.1355 - 65 H22 28.1184 7.0463 58.1856 H 1 <0> 0.1307 - 66 H23 28.7946 5.4530 56.4341 H 1 <0> 0.1322 - 67 H24 21.7701 5.9358 51.0696 H 1 <0> 0.0592 - 68 H25 21.1894 4.6006 52.1407 H 1 <0> 0.0592 - 69 H26 20.5253 6.8772 53.0884 H 1 <0> 0.3289 - 70 H27 26.6828 1.1768 49.7500 H 1 <0> 0.1349 - 71 H28 24.8976 0.5709 48.2163 H 1 <0> 0.1315 - 72 H29 22.7073 1.7023 48.3096 H 1 <0> 0.1328 - 73 H30 22.2825 3.4511 49.9814 H 1 <0> 0.1336 + 1 C1 15.4890 -0.0986 52.3351 C.ar 1 <0> -0.0965 + 2 C2 14.6843 0.5999 53.2352 C.ar 1 <0> -0.1347 + 3 C3 14.1282 1.8253 52.8679 C.ar 1 <0> -0.1108 + 4 C4 14.3768 2.3521 51.6004 C.ar 1 <0> -0.1347 + 5 C5 15.1816 1.6534 50.7004 C.ar 1 <0> -0.0965 + 6 C6 15.7376 0.4281 51.0677 C.ar 1 <0> -0.1338 + 7 C7 16.5871 -0.3079 50.1180 C.2 1 <0> 0.6717 + 8 O1 16.0114 -1.1022 49.3751 O.2 1 <0> -0.5932 + 9 N1 17.9650 -0.0684 50.1363 N.am 1 <0> -0.4658 + 10 C8 18.8286 -0.7966 49.2176 C.3 1 <0> 0.0593 + 11 C9 18.6297 0.8657 51.0102 C.3 1 <0> 0.1013 + 12 H1 17.8879 1.6494 51.1892 H 1 <0> 0.0912 + 13 C10 19.0332 0.2273 52.3463 C.3 1 <0> 0.0900 + 14 H2 18.1334 0.1073 52.9279 H 1 <0> 0.0682 + 15 O2 19.5625 -1.0793 52.1104 O.3 1 <0> -0.4009 + 16 C11 18.5284 -2.0359 51.9178 C.3 1 <0> 0.1117 + 17 C12 19.8633 1.4590 50.3518 C.3 1 <0> -0.1335 + 18 C13 20.4462 2.5367 51.2643 C.3 1 <0> 0.4513 + 19 H3 20.0564 3.4885 50.9414 H 1 <0> 0.0959 + 20 O3 20.0943 2.4418 52.6276 O.3 1 <0> -0.4059 + 21 N2 21.8760 2.6444 51.1919 N.pl3 1 <0> -0.5429 + 22 C14 22.8603 2.0166 51.8924 C.ar 1 <0> 0.0932 + 23 C15 22.6231 1.0173 52.8787 C.ar 1 <0> 0.1369 + 24 N3 21.3862 0.5825 53.3067 N.pl3 1 <0> -0.5163 + 25 C16 20.0301 1.1205 53.1667 C.3 1 <0> 0.4586 + 26 C17 19.4180 1.4191 54.5578 C.3 1 <0> -0.1099 + 27 C18 22.5991 3.4798 50.3449 C.ar 1 <0> 0.1481 + 28 C19 23.9991 3.3300 50.5832 C.ar 1 <0> -0.0877 + 29 C20 24.8768 4.1226 49.8003 C.ar 1 <0> -0.0523 + 30 C21 24.3871 5.0090 48.8367 C.ar 1 <0> -0.1718 + 31 C22 23.0248 5.1296 48.6213 C.ar 1 <0> -0.0888 + 32 C23 22.1196 4.3725 49.3642 C.ar 1 <0> -0.1771 + 33 C24 24.2528 2.3250 51.6247 C.ar 1 <0> 0.0281 + 34 C25 25.3673 1.7524 52.2298 C.ar 1 <0> -0.1388 + 35 C26 25.1619 0.7469 53.1614 C.ar 1 <0> -0.0610 + 36 C27 26.4655 0.2205 53.6626 C.3 1 <0> 0.1363 + 37 N4 27.4142 1.0335 52.9307 N.am 1 <0> -0.5884 + 38 C28 26.8066 1.9463 52.0743 C.2 1 <0> 0.7227 + 39 O4 27.3480 2.7501 51.3409 O.2 1 <0> -0.6290 + 40 C29 23.8306 0.4264 53.4157 C.ar 1 <0> -0.0426 + 41 C30 23.1789 -0.5755 54.2468 C.ar 1 <0> -0.0782 + 42 C31 21.7591 -0.4983 54.1347 C.ar 1 <0> 0.1516 + 43 C32 20.9559 -1.4379 54.8199 C.ar 1 <0> -0.1534 + 44 C33 21.5461 -2.4140 55.6259 C.ar 1 <0> -0.1029 + 45 C34 22.9211 -2.4803 55.7635 C.ar 1 <0> -0.1610 + 46 C35 23.7367 -1.5777 55.0820 C.ar 1 <0> -0.0773 + 47 H4 15.9165 -1.0531 52.6318 H 1 <0> 0.1432 + 48 H5 14.4903 0.1902 54.2222 H 1 <0> 0.1383 + 49 H6 13.5006 2.3685 53.5682 H 1 <0> 0.1383 + 50 H7 13.9431 3.3058 51.3146 H 1 <0> 0.1383 + 51 H8 15.3679 2.0738 49.7153 H 1 <0> 0.1432 + 52 H9 18.9207 -0.2338 48.2925 H 1 <0> 0.0514 + 53 H10 18.3935 -1.7713 49.0121 H 1 <0> 0.0514 + 54 H11 19.8091 -0.9222 49.6696 H 1 <0> 0.0514 + 55 H12 18.9740 -3.0158 51.7415 H 1 <0> 0.0383 + 56 H13 17.9174 -1.7377 51.0646 H 1 <0> 0.0383 + 57 H14 17.9119 -2.0699 52.8168 H 1 <0> 0.0383 + 58 H15 20.5840 0.6991 50.1019 H 1 <0> 0.0780 + 59 H16 19.5399 1.9412 49.4376 H 1 <0> 0.0780 + 60 H17 18.4197 1.8139 54.4221 H 1 <0> 0.0636 + 61 H18 20.0401 2.1456 55.0638 H 1 <0> 0.0636 + 62 H19 19.3807 0.4997 55.1271 H 1 <0> 0.0636 + 63 H20 25.9507 4.0579 49.9286 H 1 <0> 0.1737 + 64 H21 25.0829 5.6046 48.2517 H 1 <0> 0.1355 + 65 H22 22.6555 5.8190 47.8666 H 1 <0> 0.1307 + 66 H23 21.0560 4.4793 49.1743 H 1 <0> 0.1322 + 67 H24 26.6010 0.3918 54.7331 H 1 <0> 0.0592 + 68 H25 26.6213 -0.8284 53.3997 H 1 <0> 0.0592 + 69 H26 28.4206 0.9463 53.0322 H 1 <0> 0.3289 + 70 H27 19.8804 -1.4406 54.7416 H 1 <0> 0.1349 + 71 H28 20.9171 -3.1283 56.1498 H 1 <0> 0.1315 + 72 H29 23.3692 -3.2427 56.3959 H 1 <0> 0.1328 + 73 H30 24.8135 -1.6609 55.1935 H 1 <0> 0.1336 @BOND 1 1 6 ar 2 1 2 ar @@ -4369,75 +4369,75 @@ SMALL USER_CHARGES @ATOM - 1 C1 25.5743 7.6126 61.2250 C.3 1 <0> 0.1411 - 2 N1 27.0136 7.5307 60.9790 N.3 1 <0> -0.7093 - 3 C2 27.7560 8.1443 62.0794 C.3 1 <0> 0.1411 - 4 C3 27.3521 8.1744 59.7136 C.3 1 <0> 0.1682 - 5 C4 27.0669 7.2788 58.5447 C.2 1 <0> -0.0587 - 6 C5 26.2098 7.5982 57.5646 C.2 1 <0> -0.2569 - 7 C6 25.9647 6.6539 56.4341 C.2 1 <0> 0.6709 - 8 O1 26.5361 5.5716 56.3737 O.2 1 <0> -0.6001 - 9 N2 25.0462 7.1820 55.5363 N.am 1 <0> -0.4588 - 10 C7 24.5721 6.5903 54.3633 C.ar 1 <0> 0.0698 - 11 C8 23.6469 7.2443 53.5591 C.ar 1 <0> 0.0856 - 12 C9 23.1839 6.6360 52.3897 C.ar 1 <0> -0.1906 - 13 O2 23.1778 8.4800 53.8925 O.3 1 <0> -0.3582 - 14 C10 21.7721 8.6056 54.0955 C.3 1 <0> 0.1292 - 15 C11 21.5223 9.6997 55.1086 C.3 1 <0> -0.1044 - 16 C12 25.0319 5.3291 53.9956 C.ar 1 <0> -0.1526 - 17 C13 24.5661 4.7175 52.8193 C.ar 1 <0> -0.1646 - 18 C14 23.6269 5.3757 51.9979 C.ar 1 <0> 0.4117 - 19 C15 25.0122 3.4487 52.4255 C.ar 1 <0> 0.2337 - 20 C16 24.5331 2.8718 51.2582 C.ar 1 <0> -0.1663 - 21 C17 23.6161 3.5922 50.5200 C.ar 1 <0> 0.4538 - 22 N3 23.1601 4.8183 50.8646 N.ar 1 <0> -0.6652 - 23 C18 24.9510 1.5814 50.8066 C.1 1 <0> 0.2494 - 24 N4 25.2904 0.5331 50.4397 N.1 1 <0> -0.3632 - 25 N5 25.9572 2.7378 53.2097 N.pl3 1 <0> -0.6444 - 26 C19 27.2429 2.2516 52.9302 C.ar 1 <0> 0.1363 - 27 C20 28.0520 2.9115 52.0052 C.ar 1 <0> -0.1279 - 28 C21 29.3307 2.4283 51.7273 C.ar 1 <0> -0.1334 - 29 C22 29.8002 1.2853 52.3744 C.ar 1 <0> 0.0884 - 30 C23 28.9910 0.6254 53.2994 C.ar 1 <0> 0.0287 - 31 Cl1 29.5464 -0.7902 54.1139 Cl 1 <0> -0.0691 - 32 C24 27.7123 1.1086 53.5772 C.ar 1 <0> -0.1503 - 33 O3 31.0541 0.8363 52.0846 O.3 1 <0> -0.3189 - 34 C25 31.3159 0.4766 50.7299 C.3 1 <0> 0.0804 - 35 C26 32.3515 -0.6060 50.7088 C.ar 1 <0> 0.3963 - 36 C27 33.6923 -0.2621 50.6463 C.ar 1 <0> -0.2220 - 37 C28 34.6277 -1.2907 50.6281 C.ar 1 <0> -0.0964 - 38 C29 34.1998 -2.6129 50.6726 C.ar 1 <0> -0.2394 - 39 C30 32.8364 -2.8516 50.7342 C.ar 1 <0> 0.3934 - 40 N6 31.8978 -1.8788 50.7535 N.ar 1 <0> -0.6479 - 41 H1 25.0252 7.1525 60.3994 H 1 <0> 0.0364 - 42 H2 25.2650 8.6575 61.3143 H 1 <0> 0.0364 - 43 H3 25.3189 7.0911 62.1514 H 1 <0> 0.0364 - 44 H4 28.8178 8.0693 61.8707 H 1 <0> 0.0364 - 45 H5 27.5203 7.6201 62.9996 H 1 <0> 0.0364 - 46 H6 27.4663 9.1865 62.1625 H 1 <0> 0.0364 - 47 H7 26.7679 9.0953 59.6095 H 1 <0> 0.0461 - 48 H8 28.4092 8.4620 59.7381 H 1 <0> 0.0461 - 49 H9 27.5862 6.3235 58.5312 H 1 <0> 0.1609 - 50 H10 25.6822 8.5463 57.5770 H 1 <0> 0.1383 - 51 H11 24.6769 8.1043 55.7581 H 1 <0> 0.3377 - 52 H12 22.4588 7.1637 51.7718 H 1 <0> 0.1636 - 53 H13 21.3044 8.8488 53.1390 H 1 <0> 0.0460 - 54 H14 21.3872 7.6488 54.4549 H 1 <0> 0.0460 - 55 H15 20.4506 9.8225 55.2881 H 1 <0> 0.0484 - 56 H16 22.0157 9.4690 56.0584 H 1 <0> 0.0484 - 57 H17 21.9335 10.6527 54.7595 H 1 <0> 0.0484 - 58 H18 25.7563 4.8319 54.6377 H 1 <0> 0.1796 - 59 H19 23.1987 3.2043 49.5951 H 1 <0> 0.0354 - 60 H20 25.6326 2.5490 54.1498 H 1 <0> 0.4370 - 61 H21 27.6965 3.8037 51.4964 H 1 <0> 0.1470 - 62 H22 29.9560 2.9478 51.0061 H 1 <0> 0.1499 - 63 H23 27.0779 0.5978 54.2986 H 1 <0> 0.1545 - 64 H24 31.6597 1.3640 50.1917 H 1 <0> 0.0577 - 65 H25 30.3846 0.1372 50.2688 H 1 <0> 0.0577 - 66 H26 34.0131 0.7735 50.6120 H 1 <0> 0.1482 - 67 H27 35.6882 -1.0624 50.5794 H 1 <0> 0.1394 - 68 H28 34.9111 -3.4307 50.6595 H 1 <0> 0.1432 - 69 H29 32.4512 -3.8653 50.7708 H 1 <0> 0.0228 + 1 C1 25.1226 8.8089 47.4975 C.3 1 <0> 0.1411 + 2 N1 24.8007 7.8538 48.5571 N.3 1 <0> -0.7093 + 3 C2 24.9472 8.4794 49.8709 C.3 1 <0> 0.1411 + 4 C3 25.6533 6.6735 48.4562 C.3 1 <0> 0.1682 + 5 C4 25.0612 5.5011 49.1804 C.2 1 <0> -0.0587 + 6 C5 25.6741 4.8777 50.1968 C.2 1 <0> -0.2569 + 7 C6 25.0315 3.7084 50.8672 C.2 1 <0> 0.6709 + 8 O1 23.9363 3.2920 50.5086 O.2 1 <0> -0.6001 + 9 N2 25.8351 3.2181 51.8882 N.am 1 <0> -0.4588 + 10 C7 25.5674 2.1380 52.7323 C.ar 1 <0> 0.0698 + 11 C8 26.4732 1.7609 53.7159 C.ar 1 <0> 0.0856 + 12 C9 26.1879 0.6773 54.5503 C.ar 1 <0> -0.1906 + 13 O2 27.6463 2.4345 53.8841 O.3 1 <0> -0.3582 + 14 C10 28.8502 1.6867 53.7284 C.3 1 <0> 0.1292 + 15 C11 29.9339 2.6091 53.2182 C.3 1 <0> -0.1044 + 16 C12 24.3780 1.4299 52.5857 C.ar 1 <0> -0.1526 + 17 C13 24.0913 0.3400 53.4251 C.ar 1 <0> -0.1646 + 18 C14 25.0063 -0.0484 54.4260 C.ar 1 <0> 0.4117 + 19 C15 22.9018 -0.3902 53.2994 C.ar 1 <0> 0.2337 + 20 C16 22.6480 -1.4614 54.1438 C.ar 1 <0> -0.1663 + 21 C17 23.6028 -1.7661 55.0927 C.ar 1 <0> 0.4538 + 22 N3 24.7627 -1.0875 55.2469 N.ar 1 <0> -0.6652 + 23 C18 21.4535 -2.2426 54.0626 C.1 1 <0> 0.2494 + 24 N4 20.4832 -2.8773 53.9967 N.1 1 <0> -0.3632 + 25 N5 21.9422 -0.0467 52.3122 N.pl3 1 <0> -0.6444 + 26 C19 20.5985 0.3467 52.3965 C.ar 1 <0> 0.1363 + 27 C20 20.1454 1.0455 53.5154 C.ar 1 <0> -0.1279 + 28 C21 18.8093 1.4371 53.5992 C.ar 1 <0> -0.1334 + 29 C22 17.9262 1.1298 52.5641 C.ar 1 <0> 0.0884 + 30 C23 18.3793 0.4310 51.4452 C.ar 1 <0> 0.0287 + 31 Cl1 17.3088 0.0378 50.1508 Cl 1 <0> -0.0691 + 32 C24 19.7155 0.0394 51.3614 C.ar 1 <0> -0.1503 + 33 O3 16.6265 1.5261 52.6720 O.3 1 <0> -0.3189 + 34 C25 15.8868 1.0243 53.7829 C.3 1 <0> 0.0804 + 35 C26 14.4439 0.9165 53.3938 C.ar 1 <0> 0.3963 + 36 C27 13.9780 -0.2616 52.8328 C.ar 1 <0> -0.2220 + 37 C28 12.6340 -0.3288 52.4827 C.ar 1 <0> -0.0964 + 38 C29 11.8087 0.7686 52.7016 C.ar 1 <0> -0.2394 + 39 C30 12.3716 1.9006 53.2686 C.ar 1 <0> 0.3934 + 40 N6 13.6725 2.0032 53.6217 N.ar 1 <0> -0.6479 + 41 H1 25.0113 8.3356 46.5185 H 1 <0> 0.0364 + 42 H2 26.1531 9.1587 47.6041 H 1 <0> 0.0364 + 43 H3 24.4527 9.6714 47.5496 H 1 <0> 0.0364 + 44 H4 24.7028 7.7500 50.6356 H 1 <0> 0.0364 + 45 H5 24.2720 9.3261 49.9357 H 1 <0> 0.0364 + 46 H6 25.9724 8.8135 49.9902 H 1 <0> 0.0364 + 47 H7 25.7847 6.4125 47.4003 H 1 <0> 0.0461 + 48 H8 26.6436 6.9210 48.8548 H 1 <0> 0.0461 + 49 H9 24.0925 5.1554 48.8274 H 1 <0> 0.1609 + 50 H10 26.6447 5.2126 50.5478 H 1 <0> 0.1383 + 51 H11 26.7189 3.7003 52.0384 H 1 <0> 0.3377 + 52 H12 26.9098 0.3962 55.3158 H 1 <0> 0.1636 + 53 H13 29.1243 1.2657 54.6982 H 1 <0> 0.0460 + 54 H14 28.6653 0.8763 53.0201 H 1 <0> 0.0460 + 55 H15 30.8738 2.0656 53.0873 H 1 <0> 0.0484 + 56 H16 29.6459 3.0533 52.2597 H 1 <0> 0.0484 + 57 H17 30.0988 3.4369 53.9159 H 1 <0> 0.0484 + 58 H18 23.6806 1.7394 51.8098 H 1 <0> 0.1796 + 59 H19 23.4717 -2.5903 55.7883 H 1 <0> 0.0354 + 60 H20 22.3055 -0.0990 51.3687 H 1 <0> 0.4370 + 61 H21 20.8254 1.2913 54.3269 H 1 <0> 0.1470 + 62 H22 18.4633 1.9820 54.4736 H 1 <0> 0.1499 + 63 H23 20.0736 -0.5051 50.4902 H 1 <0> 0.1545 + 64 H24 16.0192 1.7046 54.6284 H 1 <0> 0.0577 + 65 H25 16.2909 0.0481 54.0638 H 1 <0> 0.0577 + 66 H26 14.6324 -1.1107 52.6673 H 1 <0> 0.1482 + 67 H27 12.2305 -1.2346 52.0403 H 1 <0> 0.1394 + 68 H28 10.7581 0.7388 52.4366 H 1 <0> 0.1432 + 69 H29 11.7704 2.7834 53.4599 H 1 <0> 0.0228 @BOND 1 1 2 1 2 2 3 1 @@ -4518,75 +4518,75 @@ SMALL USER_CHARGES @ATOM - 1 C1 36.1206 0.6470 49.2010 C.3 1 <0> -0.0971 - 2 C2 36.1014 0.4775 50.6821 C.3 1 <0> 0.1693 - 3 N1 34.8314 -0.0894 51.1316 N.3 1 <0> -0.7292 - 4 C3 33.7051 0.7480 50.7011 C.3 1 <0> 0.1653 - 5 C4 32.3730 0.1561 51.1744 C.3 1 <0> 0.1720 - 6 N2 32.3624 -0.0053 52.6334 N.3 1 <0> -0.7373 - 7 C5 33.4881 -0.8435 53.0640 C.3 1 <0> 0.1720 - 8 C6 34.8206 -0.2530 52.5904 C.3 1 <0> 0.1653 - 9 C7 31.0922 -0.5705 53.0841 C.3 1 <0> 0.2234 - 10 C8 30.0330 0.4783 53.1572 C.ar 1 <0> -0.2186 - 11 C9 28.7573 0.2448 52.6557 C.ar 1 <0> -0.0671 - 12 C10 27.7908 1.2409 52.7386 C.ar 1 <0> -0.2342 - 13 C11 28.1474 2.4433 53.3274 C.ar 1 <0> 0.6309 - 14 N3 29.3762 2.7070 53.8255 N.ar 1 <0> -0.7093 - 15 C12 30.2894 1.7150 53.7271 C.ar 1 <0> 0.4319 - 16 N4 27.1509 3.4478 53.4056 N.pl3 1 <0> -0.8155 - 17 C13 26.0479 3.7531 52.5925 C.ar 1 <0> 0.8741 - 18 N5 25.8580 2.9662 51.5162 N.ar 1 <0> -0.7194 - 19 C14 24.7899 3.2879 50.7572 C.ar 1 <0> 0.4347 - 20 C15 23.9386 4.3374 51.0370 C.ar 1 <0> -0.1580 - 21 F1 22.8916 4.6170 50.2537 F 1 <0> -0.1211 - 22 C16 24.2420 5.0669 52.1684 C.ar 1 <0> 0.5161 - 23 N6 25.2927 4.8015 52.9721 N.ar 1 <0> -0.7225 - 24 C17 23.4330 6.1912 52.5744 C.ar 1 <0> -0.1253 - 25 C18 22.8085 6.1681 53.8259 C.ar 1 <0> -0.1150 - 26 C19 23.2883 7.2806 51.7122 C.ar 1 <0> -0.1539 - 27 C20 22.5111 8.3883 52.0735 C.ar 1 <0> 0.1804 - 28 F2 22.3813 9.4255 51.2370 F 1 <0> -0.1218 - 29 C21 21.8764 8.3819 53.3271 C.ar 1 <0> 0.0470 - 30 C22 22.0395 7.2819 54.1645 C.ar 1 <0> 0.0735 - 31 N7 21.0700 9.3291 53.9152 N.2 1 <0> -0.5543 - 32 C23 20.7460 8.8233 55.0840 C.2 1 <0> 0.5438 - 33 C24 19.8857 9.4673 56.0978 C.3 1 <0> -0.1165 - 34 N8 21.3057 7.5916 55.2808 N.pl3 1 <0> -0.5802 - 35 C25 21.1531 6.7609 56.4540 C.3 1 <0> 0.2377 - 36 C26 22.4934 6.4538 57.1447 C.3 1 <0> -0.1138 - 37 C27 20.3797 5.4619 56.1675 C.3 1 <0> -0.1138 - 38 H1 37.0739 1.0720 48.8687 H 1 <0> 0.0393 - 39 H2 35.9572 -0.3115 48.6964 H 1 <0> 0.0393 - 40 H3 35.3205 1.3316 48.8951 H 1 <0> 0.0393 - 41 H4 36.2308 1.4431 51.1802 H 1 <0> 0.0318 - 42 H5 36.9002 -0.1960 51.0060 H 1 <0> 0.0318 - 43 H6 33.8102 1.7727 51.0828 H 1 <0> 0.0381 - 44 H7 33.6857 0.8083 49.6061 H 1 <0> 0.0381 - 45 H8 31.5671 0.8354 50.8710 H 1 <0> 0.0373 - 46 H9 32.1966 -0.8049 50.6722 H 1 <0> 0.0373 - 47 H10 33.5076 -0.9038 54.1590 H 1 <0> 0.0373 - 48 H11 33.3821 -1.8683 52.6825 H 1 <0> 0.0373 - 49 H12 34.9982 0.7073 53.0936 H 1 <0> 0.0381 - 50 H13 35.6261 -0.9332 52.8930 H 1 <0> 0.0381 - 51 H14 31.2784 -1.0232 54.0560 H 1 <0> 0.0415 - 52 H15 30.8378 -1.3613 52.3817 H 1 <0> 0.0415 - 53 H16 28.5088 -0.7096 52.1992 H 1 <0> 0.1435 - 54 H17 26.7926 1.0670 52.3499 H 1 <0> 0.1658 - 55 H18 31.2661 1.9560 54.1350 H 1 <0> 0.0306 - 56 H19 27.2626 4.0606 54.2045 H 1 <0> 0.4673 - 57 H20 24.6314 2.6577 49.8886 H 1 <0> 0.0430 - 58 H21 22.9136 5.3279 54.5047 H 1 <0> 0.1487 - 59 H22 23.7796 7.2854 50.7412 H 1 <0> 0.1628 - 60 H23 18.8279 9.1973 55.9487 H 1 <0> 0.0648 - 61 H24 20.1663 9.1740 57.1233 H 1 <0> 0.0648 - 62 H25 19.9601 10.5673 56.0633 H 1 <0> 0.0648 - 63 H26 20.5496 7.3238 57.1881 H 1 <0> 0.0634 - 64 H27 22.3555 5.8240 58.0301 H 1 <0> 0.0502 - 65 H28 22.9966 7.3724 57.4647 H 1 <0> 0.0502 - 66 H29 23.1636 5.9235 56.4591 H 1 <0> 0.0502 - 67 H30 20.2868 4.8634 57.0805 H 1 <0> 0.0502 - 68 H31 20.8904 4.8517 55.4149 H 1 <0> 0.0502 - 69 H32 19.3689 5.6675 55.7993 H 1 <0> 0.0502 + 1 C1 12.6893 4.8145 53.9392 C.3 1 <0> -0.0971 + 2 C2 12.6963 3.8532 52.7997 C.3 1 <0> 0.1693 + 3 N1 14.0416 3.6963 52.2503 N.3 1 <0> -0.7292 + 4 C3 14.0282 2.8031 51.0853 C.3 1 <0> 0.1653 + 5 C4 15.4388 2.6353 50.5102 C.3 1 <0> 0.1720 + 6 N2 16.3627 2.1293 51.5325 N.3 1 <0> -0.7373 + 7 C5 16.3770 3.0229 52.6972 C.3 1 <0> 0.1720 + 8 C6 14.9667 3.1920 53.2726 C.3 1 <0> 0.1653 + 9 C7 17.7079 1.9704 50.9837 C.3 1 <0> 0.2234 + 10 C8 18.5214 1.0365 51.8165 C.ar 1 <0> -0.2186 + 11 C9 17.9912 -0.1662 52.2701 C.ar 1 <0> -0.0671 + 12 C10 18.7732 -1.0164 53.0438 C.ar 1 <0> -0.2342 + 13 C11 20.0691 -0.6210 53.3339 C.ar 1 <0> 0.6309 + 14 N3 20.6188 0.5395 52.9113 N.ar 1 <0> -0.7093 + 15 C12 19.8284 1.3401 52.1617 C.ar 1 <0> 0.4319 + 16 N4 20.8539 -1.4991 54.1222 N.pl3 1 <0> -0.8155 + 17 C13 22.1730 -1.4230 54.5964 C.ar 1 <0> 0.8741 + 18 N5 22.4294 -2.0440 55.7635 N.ar 1 <0> -0.7194 + 19 C14 23.7061 -1.9506 56.1897 C.ar 1 <0> 0.4347 + 20 C15 24.6960 -1.2767 55.5038 C.ar 1 <0> -0.1580 + 21 F1 25.9486 -1.2121 55.9672 F 1 <0> -0.1211 + 22 C16 24.3047 -0.6831 54.3211 C.ar 1 <0> 0.5161 + 23 N6 23.0470 -0.7366 53.8357 N.ar 1 <0> -0.7225 + 24 C17 25.2414 0.0533 53.5064 C.ar 1 <0> -0.1253 + 25 C18 24.7794 1.1179 52.7256 C.ar 1 <0> -0.1150 + 26 C19 26.5903 -0.3092 53.5124 C.ar 1 <0> -0.1539 + 27 C20 27.5269 0.3832 52.7345 C.ar 1 <0> 0.1804 + 28 F2 28.8167 0.0246 52.7499 F 1 <0> -0.1218 + 29 C21 27.0801 1.4553 51.9438 C.ar 1 <0> 0.0470 + 30 C22 25.7298 1.7930 51.9589 C.ar 1 <0> 0.0735 + 31 N7 27.7829 2.2867 51.1021 N.2 1 <0> -0.5543 + 32 C23 26.8865 3.1137 50.6126 C.2 1 <0> 0.5438 + 33 C24 27.1484 4.2051 49.6521 C.3 1 <0> -0.1165 + 34 N8 25.6347 2.8568 51.0987 N.pl3 1 <0> -0.5802 + 35 C25 24.4249 3.5752 50.7672 C.3 1 <0> 0.2377 + 36 C26 23.7596 4.2200 51.9957 C.3 1 <0> -0.1138 + 37 C27 23.4136 2.7128 49.9921 C.3 1 <0> -0.1138 + 38 H1 11.6793 4.9289 54.3477 H 1 <0> 0.0393 + 39 H2 13.3649 4.4817 54.7347 H 1 <0> 0.0393 + 40 H3 13.0287 5.7992 53.5964 H 1 <0> 0.0393 + 41 H4 12.0462 4.2083 51.9944 H 1 <0> 0.0318 + 42 H5 12.3509 2.8665 53.1222 H 1 <0> 0.0318 + 43 H6 13.6182 1.8191 51.3506 H 1 <0> 0.0381 + 44 H7 13.3850 3.2242 50.3031 H 1 <0> 0.0381 + 45 H8 15.3879 1.9276 49.6738 H 1 <0> 0.0373 + 46 H9 15.7891 3.5946 50.1053 H 1 <0> 0.0373 + 47 H10 17.0202 2.6017 53.4795 H 1 <0> 0.0373 + 48 H11 16.7877 4.0066 52.4314 H 1 <0> 0.0373 + 49 H12 14.6167 2.2332 53.6790 H 1 <0> 0.0381 + 50 H13 15.0179 3.9007 54.1080 H 1 <0> 0.0381 + 51 H14 18.1495 2.9642 50.9450 H 1 <0> 0.0415 + 52 H15 17.5867 1.6102 49.9643 H 1 <0> 0.0415 + 53 H16 16.9704 -0.4477 52.0254 H 1 <0> 0.1435 + 54 H17 18.3674 -1.9570 53.4019 H 1 <0> 0.1658 + 55 H18 20.2968 2.2643 51.8376 H 1 <0> 0.0306 + 56 H19 20.3618 -2.3428 54.3913 H 1 <0> 0.4673 + 57 H20 23.9191 -2.4488 57.1294 H 1 <0> 0.0430 + 58 H21 23.7342 1.4095 52.7127 H 1 <0> 0.1487 + 59 H22 26.9362 -1.1398 54.1245 H 1 <0> 0.1628 + 60 H23 27.0485 3.8510 48.6134 H 1 <0> 0.0648 + 61 H24 26.4524 5.0499 49.7877 H 1 <0> 0.0648 + 62 H25 28.1626 4.6228 49.7689 H 1 <0> 0.0648 + 63 H26 24.7014 4.4063 50.0943 H 1 <0> 0.0634 + 64 H27 22.8459 4.7587 51.7229 H 1 <0> 0.0502 + 65 H28 24.4323 4.9323 52.4854 H 1 <0> 0.0502 + 66 H29 23.4883 3.4531 52.7297 H 1 <0> 0.0502 + 67 H30 22.5138 3.2938 49.7614 H 1 <0> 0.0502 + 68 H31 23.1089 1.8362 50.5737 H 1 <0> 0.0502 + 69 H32 23.8313 2.3550 49.0449 H 1 <0> 0.0502 @BOND 1 1 2 1 2 2 3 1 @@ -4668,64 +4668,64 @@ SMALL USER_CHARGES @ATOM - 1 C1 27.0938 6.2200 56.1165 C.3 1 <0> -0.0369 - 2 C2 25.8060 6.7331 55.6511 C.1 1 <0> -0.0410 - 3 C3 24.7487 7.1543 55.2691 C.1 1 <0> -0.1725 - 4 C4 23.4755 7.6616 54.8090 C.2 1 <0> 0.7089 - 5 O1 23.3124 8.8775 54.8252 O.2 1 <0> -0.5850 - 6 N1 22.5286 6.7380 54.3895 N.am 1 <0> -0.4724 - 7 C5 21.1612 7.1341 54.0908 C.3 1 <0> 0.1028 - 8 C6 20.3430 5.8875 54.3754 C.3 1 <0> -0.0936 - 9 C7 21.2803 4.7547 53.9716 C.3 1 <0> -0.0760 - 10 C8 22.6778 5.2724 54.3519 C.3 1 <0> 0.1040 - 11 H1 22.9521 4.9047 55.3815 H 1 <0> 0.0635 - 12 C9 23.7330 4.7690 53.3914 C.2 1 <0> 0.3559 - 13 N2 24.7758 4.0310 53.7110 N.2 1 <0> -0.6132 - 14 C10 25.4452 3.8203 52.5277 C.2 1 <0> 0.3637 - 15 C11 24.7978 4.4390 51.4846 C.2 1 <0> -0.3308 - 16 N3 23.7020 5.0427 52.0531 N.pl3 1 <0> -0.0512 - 17 C12 25.0297 4.5604 50.0528 C.2 1 <0> 0.7443 - 18 N4 26.1076 3.9802 49.4230 N.pl3 1 <0> -0.9277 - 19 N5 24.1729 5.2545 49.3270 N.2 1 <0> -0.6707 - 20 C13 23.0848 5.8420 49.9531 C.2 1 <0> 0.0917 - 21 C14 22.8239 5.7617 51.2692 C.2 1 <0> -0.2116 - 22 C15 26.6497 3.0515 52.4553 C.ar 1 <0> -0.1038 - 23 C16 27.8867 3.6776 52.6087 C.ar 1 <0> -0.1141 - 24 C17 29.0612 2.9284 52.5373 C.ar 1 <0> -0.1024 - 25 C18 28.9986 1.5532 52.3125 C.ar 1 <0> -0.1392 - 26 C19 27.7616 0.9272 52.1591 C.ar 1 <0> -0.1024 - 27 C20 26.5871 1.6763 52.2305 C.ar 1 <0> -0.1141 - 28 C21 30.2239 0.7738 52.2361 C.2 1 <0> 0.6798 - 29 O2 30.2423 -0.4379 52.4940 O.2 1 <0> -0.5700 - 30 N6 31.3571 1.4863 51.8141 N.am 1 <0> -0.5496 - 31 C22 32.6744 1.0050 51.6070 C.ar 1 <0> 0.5236 - 32 C23 32.9072 -0.3404 51.8427 C.ar 1 <0> -0.2545 - 33 C24 34.1959 -0.8227 51.6423 C.ar 1 <0> -0.0739 - 34 C25 35.1980 0.0429 51.2182 C.ar 1 <0> -0.2735 - 35 C26 34.8626 1.3711 51.0103 C.ar 1 <0> 0.4223 - 36 N7 33.6222 1.8763 51.1945 N.ar 1 <0> -0.7129 - 37 H2 27.8956 6.4952 55.4247 H 1 <0> 0.0669 - 38 H3 27.3416 6.6264 57.1017 H 1 <0> 0.0669 - 39 H4 27.0729 5.1288 56.1948 H 1 <0> 0.0669 - 40 H5 20.8911 7.9499 54.7664 H 1 <0> 0.0589 - 41 H6 21.0676 7.4746 53.0584 H 1 <0> 0.0589 - 42 H7 20.0350 5.8183 55.4215 H 1 <0> 0.0609 - 43 H8 19.4449 5.8740 53.7483 H 1 <0> 0.0609 - 44 H9 21.0481 3.8650 54.5690 H 1 <0> 0.0604 - 45 H10 21.1777 4.4947 52.9139 H 1 <0> 0.0604 - 46 H11 26.7451 3.4612 49.9762 H 1 <0> 0.4524 - 47 H12 26.1981 4.1073 48.4445 H 1 <0> 0.4524 - 48 H13 22.4186 6.3981 49.3021 H 1 <0> 0.1719 - 49 H14 21.9663 6.2304 51.7344 H 1 <0> 0.1723 - 50 H15 27.9524 4.7487 52.7853 H 1 <0> 0.1520 - 51 H16 30.0196 3.4267 52.6582 H 1 <0> 0.1488 - 52 H17 27.7016 -0.1440 51.9835 H 1 <0> 0.1488 - 53 H18 25.6308 1.1731 52.1096 H 1 <0> 0.1520 - 54 H19 31.2326 2.4722 51.5977 H 1 <0> 0.3385 - 55 H20 32.1192 -1.0094 52.1728 H 1 <0> 0.1731 - 56 H21 34.4192 -1.8708 51.8166 H 1 <0> 0.1412 - 57 H22 36.2093 -0.3113 51.0550 H 1 <0> 0.1454 - 58 H23 35.6073 2.0872 50.6787 H 1 <0> 0.0227 + 1 C1 23.4700 4.9076 52.1736 C.3 1 <0> -0.0369 + 2 C2 24.5314 4.0477 52.6951 C.1 1 <0> -0.0410 + 3 C3 25.4029 3.3416 53.1233 C.1 1 <0> -0.1725 + 4 C4 26.4523 2.4914 53.6390 C.2 1 <0> 0.7089 + 5 O1 27.2172 2.9765 54.4665 O.2 1 <0> -0.5850 + 6 N1 26.5231 1.1922 53.1565 N.am 1 <0> -0.4724 + 7 C5 27.6490 0.3259 53.4692 C.3 1 <0> 0.1028 + 8 C6 27.7292 -0.6207 52.2851 C.3 1 <0> -0.0936 + 9 C7 26.2694 -0.8041 51.8850 C.3 1 <0> -0.0760 + 10 C8 25.6299 0.5663 52.1654 C.3 1 <0> 0.1040 + 11 H1 25.6331 1.1869 51.2245 H 1 <0> 0.0635 + 12 C9 24.1915 0.4229 52.6126 C.2 1 <0> 0.3559 + 13 N2 23.1412 0.9310 52.0021 N.2 1 <0> -0.6132 + 14 C10 22.0607 0.5460 52.7618 C.2 1 <0> 0.3637 + 15 C11 22.4660 -0.2019 53.8418 C.2 1 <0> -0.3308 + 16 N3 23.8340 -0.2729 53.7330 N.pl3 1 <0> -0.0512 + 17 C12 21.7932 -0.8583 54.9531 C.2 1 <0> 0.7443 + 18 N4 20.4270 -0.8245 55.1190 N.pl3 1 <0> -0.9277 + 19 N5 22.5207 -1.5130 55.8390 N.2 1 <0> -0.6707 + 20 C13 23.8970 -1.5521 55.6796 C.2 1 <0> 0.0917 + 21 C14 24.5679 -0.9643 54.6741 C.2 1 <0> -0.2116 + 22 C15 20.7183 0.9067 52.4228 C.ar 1 <0> -0.1038 + 23 C16 20.1682 2.0894 52.9172 C.ar 1 <0> -0.1141 + 24 C17 18.8592 2.4409 52.5875 C.ar 1 <0> -0.1024 + 25 C18 18.1003 1.6097 51.7635 C.ar 1 <0> -0.1392 + 26 C19 18.6505 0.4271 51.2692 C.ar 1 <0> -0.1024 + 27 C20 19.9595 0.0756 51.5988 C.ar 1 <0> -0.1141 + 28 C21 16.7351 1.9762 51.4224 C.2 1 <0> 0.6798 + 29 O2 16.1893 1.5657 50.3887 O.2 1 <0> -0.5700 + 30 N6 16.0835 2.7870 52.3649 N.am 1 <0> -0.5496 + 31 C22 14.7530 3.2759 52.3372 C.ar 1 <0> 0.5236 + 32 C23 13.9662 2.9254 51.2518 C.ar 1 <0> -0.2545 + 33 C24 12.6596 3.3995 51.2153 C.ar 1 <0> -0.0739 + 34 C25 12.1865 4.1980 52.2505 C.ar 1 <0> -0.2735 + 35 C26 13.0529 4.4914 53.2912 C.ar 1 <0> 0.4223 + 36 N7 14.3285 4.0493 53.3615 N.ar 1 <0> -0.7129 + 37 H2 22.7354 5.1352 52.9519 H 1 <0> 0.0669 + 38 H3 23.8802 5.8536 51.8074 H 1 <0> 0.0669 + 39 H4 22.9466 4.4212 51.3449 H 1 <0> 0.0669 + 40 H5 28.5441 0.9491 53.5415 H 1 <0> 0.0589 + 41 H6 27.4935 -0.1937 54.4160 H 1 <0> 0.0589 + 42 H7 28.3359 -0.2204 51.4692 H 1 <0> 0.0609 + 43 H8 28.1571 -1.5797 52.5967 H 1 <0> 0.0609 + 44 H9 26.2145 -1.0170 50.8107 H 1 <0> 0.0604 + 45 H10 25.7972 -1.6310 52.4236 H 1 <0> 0.0604 + 46 H11 19.8895 -0.3306 54.4489 H 1 <0> 0.4524 + 47 H12 20.0418 -1.2955 55.9010 H 1 <0> 0.4524 + 48 H13 24.4373 -2.1056 56.4403 H 1 <0> 0.1719 + 49 H14 25.6445 -1.0095 54.5722 H 1 <0> 0.1723 + 50 H15 20.7470 2.7486 53.5601 H 1 <0> 0.1520 + 51 H16 18.4406 3.3647 52.9784 H 1 <0> 0.1488 + 52 H17 18.0678 -0.2279 50.6263 H 1 <0> 0.1488 + 53 H18 20.3739 -0.8493 51.2047 H 1 <0> 0.1520 + 54 H19 16.6080 3.0470 53.1965 H 1 <0> 0.3385 + 55 H20 14.3431 2.3010 50.4484 H 1 <0> 0.1731 + 56 H21 12.0112 3.1477 50.3815 H 1 <0> 0.1412 + 57 H22 11.1714 4.5781 52.2430 H 1 <0> 0.1454 + 58 H23 12.7328 5.1096 54.1235 H 1 <0> 0.0227 @BOND 1 1 2 1 2 2 3 3 @@ -4796,68 +4796,68 @@ SMALL USER_CHARGES @ATOM - 1 C1 22.4871 5.7780 55.5194 C.3 1 <0> -0.0894 - 2 C2 23.1370 5.7584 56.8950 C.3 1 <0> -0.0802 - 3 C3 24.5927 6.0742 56.5969 C.3 1 <0> -0.0802 - 4 C4 24.5180 7.1694 55.5390 C.3 1 <0> -0.0894 - 5 C5 23.2110 6.9061 54.7650 C.3 1 <0> 0.2300 - 6 N1 23.3965 6.6250 53.3439 N.pl3 1 <0> -0.5528 - 7 C6 22.8708 7.3610 52.3131 C.2 1 <0> -0.0043 - 8 C7 22.0534 8.5242 52.4814 C.2 1 <0> 0.6879 - 9 O1 22.4612 9.6001 51.9963 O.2 1 <0> -0.5902 - 10 N2 20.8315 8.4285 53.1947 N.am 1 <0> -0.4737 - 11 C8 20.2908 9.5436 53.9593 C.3 1 <0> 0.0810 - 12 C9 20.0335 7.2045 53.2101 C.3 1 <0> 0.0810 - 13 C10 23.2685 6.7816 51.1269 C.2 1 <0> -0.1146 - 14 C11 24.0658 5.6537 51.4493 C.ar 1 <0> -0.3633 - 15 C12 24.1264 5.5834 52.8357 C.ar 1 <0> 0.6114 - 16 C13 24.7542 4.6684 50.7430 C.ar 1 <0> 0.5077 - 17 N3 25.4326 3.7133 51.4201 N.ar 1 <0> -0.7367 - 18 C14 25.4042 3.7691 52.7707 C.ar 1 <0> 0.8850 - 19 N4 24.7808 4.6629 53.5651 N.ar 1 <0> -0.7536 - 20 N5 26.1227 2.7566 53.4375 N.pl3 1 <0> -0.8171 - 21 C15 27.2799 2.0146 53.0935 C.ar 1 <0> 0.6250 - 22 N6 27.8806 2.2607 51.9077 N.ar 1 <0> -0.6981 - 23 C16 28.9804 1.5258 51.6280 C.ar 1 <0> 0.3867 - 24 C17 29.5051 0.5619 52.4738 C.ar 1 <0> -0.0100 - 25 C18 28.8593 0.3375 53.6846 C.ar 1 <0> -0.0934 - 26 C19 27.7248 1.0735 54.0079 C.ar 1 <0> -0.2435 - 27 N7 30.6403 -0.1579 52.1238 N.pl3 1 <0> -0.6524 - 28 C20 31.7820 -0.3184 53.0262 C.3 1 <0> 0.1951 - 29 C21 32.9249 0.5833 52.5591 C.3 1 <0> 0.1595 - 30 N8 33.2758 0.2981 51.1637 N.3 1 <0> -0.8202 - 31 C22 32.1159 0.4523 50.2797 C.3 1 <0> 0.1595 - 32 C23 30.9474 -0.4387 50.7179 C.3 1 <0> 0.1951 - 33 H1 21.4091 5.9582 55.5831 H 1 <0> 0.0583 - 34 H2 22.6322 4.8089 55.0253 H 1 <0> 0.0583 - 35 H3 22.7012 6.5372 57.5322 H 1 <0> 0.0490 - 36 H4 23.0128 4.7956 57.3984 H 1 <0> 0.0490 - 37 H5 25.1412 6.3942 57.4874 H 1 <0> 0.0490 - 38 H6 25.0938 5.1898 56.1854 H 1 <0> 0.0490 - 39 H7 24.4488 8.1452 56.0355 H 1 <0> 0.0583 - 40 H8 25.4124 7.1827 54.9076 H 1 <0> 0.0583 - 41 H9 22.5825 7.8355 54.7850 H 1 <0> 0.0820 - 42 H10 19.6482 10.1389 53.3160 H 1 <0> 0.0463 - 43 H11 21.1092 10.1563 54.3284 H 1 <0> 0.0463 - 44 H12 19.7156 9.1588 54.7974 H 1 <0> 0.0463 - 45 H13 20.3515 6.5878 54.0444 H 1 <0> 0.0463 - 46 H14 20.1845 6.6718 52.2767 H 1 <0> 0.0463 - 47 H15 18.9861 7.4662 53.3207 H 1 <0> 0.0463 - 48 H16 23.0132 7.1323 50.1358 H 1 <0> 0.1642 - 49 H17 24.7845 4.6132 49.6621 H 1 <0> 0.0302 - 50 H18 25.7339 2.5096 54.3433 H 1 <0> 0.4591 - 51 H19 29.4404 1.7459 50.6693 H 1 <0> 0.0238 - 52 H20 29.2317 -0.4079 54.3823 H 1 <0> 0.1450 - 53 H21 27.2146 0.9049 54.9506 H 1 <0> 0.1693 - 54 H22 31.5048 -0.0398 54.0455 H 1 <0> 0.0428 - 55 H23 32.1099 -1.3616 53.0323 H 1 <0> 0.0428 - 56 H24 32.6522 1.6365 52.6747 H 1 <0> 0.0355 - 57 H25 33.8015 0.4041 53.1860 H 1 <0> 0.0355 - 58 H26 34.0130 0.9426 50.8657 H 1 <0> 0.3647 - 59 H27 31.8011 1.5028 50.2456 H 1 <0> 0.0355 - 60 H28 32.4100 0.1762 49.2611 H 1 <0> 0.0355 - 61 H29 30.0844 -0.2235 50.0888 H 1 <0> 0.0428 - 62 H30 31.2162 -1.4887 50.5963 H 1 <0> 0.0428 + 1 C1 24.7143 1.2537 51.7350 C.3 1 <0> -0.0894 + 2 C2 23.9843 2.4863 51.2222 C.3 1 <0> -0.0802 + 3 C3 23.3496 3.0621 52.4764 C.3 1 <0> -0.0802 + 4 C4 24.4345 2.9082 53.5365 C.3 1 <0> -0.0894 + 5 C5 25.2458 1.6659 53.1182 C.3 1 <0> 0.2300 + 6 N1 25.2293 0.5774 54.0918 N.pl3 1 <0> -0.5528 + 7 C6 26.3325 0.0497 54.7124 C.2 1 <0> -0.0043 + 8 C7 27.6760 0.4925 54.4932 C.2 1 <0> 0.6879 + 9 O1 28.1159 1.4071 55.2207 O.2 1 <0> -0.5902 + 10 N2 28.4527 -0.0982 53.4642 N.am 1 <0> -0.4737 + 11 C8 29.8187 0.3222 53.1855 C.3 1 <0> 0.0810 + 12 C9 27.9341 -1.1684 52.6150 C.3 1 <0> 0.0810 + 13 C10 25.9092 -0.9547 55.5569 C.2 1 <0> -0.1146 + 14 C11 24.4976 -1.0387 55.4459 C.ar 1 <0> -0.3633 + 15 C12 24.1052 -0.0729 54.5272 C.ar 1 <0> 0.6114 + 16 C13 23.4847 -1.8142 56.0082 C.ar 1 <0> 0.5077 + 17 N3 22.1994 -1.5982 55.6446 N.ar 1 <0> -0.7367 + 18 C14 21.9647 -0.6228 54.7381 C.ar 1 <0> 0.8850 + 19 N4 22.8494 0.1899 54.1254 N.ar 1 <0> -0.7536 + 20 N5 20.6138 -0.4301 54.3866 N.pl3 1 <0> -0.8171 + 21 C15 19.9851 0.0177 53.1982 C.ar 1 <0> 0.6250 + 22 N6 18.8071 0.6739 53.2940 N.ar 1 <0> -0.6981 + 23 C16 18.2496 1.0795 52.1311 C.ar 1 <0> 0.3867 + 24 C17 18.8117 0.8613 50.8836 C.ar 1 <0> -0.0100 + 25 C18 20.0240 0.1828 50.8259 C.ar 1 <0> -0.0934 + 26 C19 20.6285 -0.2504 52.0007 C.ar 1 <0> -0.2435 + 27 N7 18.1798 1.3094 49.7181 N.pl3 1 <0> -0.6524 + 28 C20 16.7123 1.3804 49.7112 C.3 1 <0> 0.1951 + 29 C21 16.1831 1.3779 48.2775 C.3 1 <0> 0.1595 + 30 N8 16.8119 2.4261 47.4751 N.3 1 <0> -0.8202 + 31 C22 18.2599 2.2287 47.4357 C.3 1 <0> 0.1595 + 32 C23 18.8667 2.2612 48.8383 C.3 1 <0> 0.1951 + 33 H1 25.5234 0.9527 51.0618 H 1 <0> 0.0583 + 34 H2 24.0151 0.4113 51.8098 H 1 <0> 0.0583 + 35 H3 24.6983 3.2003 50.7946 H 1 <0> 0.0490 + 36 H4 23.2451 2.2408 50.4546 H 1 <0> 0.0490 + 37 H5 23.0402 4.1032 52.3475 H 1 <0> 0.0490 + 38 H6 22.4668 2.4747 52.7562 H 1 <0> 0.0490 + 39 H7 25.0894 3.7878 53.5115 H 1 <0> 0.0583 + 40 H8 24.0089 2.8416 54.5431 H 1 <0> 0.0583 + 41 H9 26.3286 1.9491 53.0359 H 1 <0> 0.0820 + 42 H10 30.5041 -0.2731 53.7829 H 1 <0> 0.0463 + 43 H11 29.9295 1.3735 53.4386 H 1 <0> 0.0463 + 44 H12 30.0308 0.1764 52.1295 H 1 <0> 0.0463 + 45 H13 27.4586 -0.7276 51.7449 H 1 <0> 0.0463 + 46 H14 27.2107 -1.7485 53.1788 H 1 <0> 0.0463 + 47 H15 28.7569 -1.8046 52.3053 H 1 <0> 0.0463 + 48 H16 26.5466 -1.5618 56.1858 H 1 <0> 0.1642 + 49 H17 23.6599 -2.5978 56.7347 H 1 <0> 0.0302 + 50 H18 19.9619 -0.6562 55.1327 H 1 <0> 0.4591 + 51 H19 17.3046 1.6033 52.2402 H 1 <0> 0.0238 + 52 H20 20.5053 -0.0131 49.8714 H 1 <0> 0.1450 + 53 H21 21.5746 -0.7806 51.9649 H 1 <0> 0.1693 + 54 H22 16.2895 0.5219 50.2476 H 1 <0> 0.0428 + 55 H23 16.3832 2.2913 50.2289 H 1 <0> 0.0428 + 56 H24 16.3425 0.3959 47.8145 H 1 <0> 0.0355 + 57 H25 15.1010 1.5483 48.2961 H 1 <0> 0.0355 + 58 H26 16.4411 2.3905 46.5260 H 1 <0> 0.3647 + 59 H27 18.5020 1.2816 46.9373 H 1 <0> 0.0355 + 60 H28 18.7093 3.0270 46.8349 H 1 <0> 0.0355 + 61 H29 19.9328 2.0119 48.7694 H 1 <0> 0.0428 + 62 H30 18.7884 3.2746 49.2545 H 1 <0> 0.0428 @BOND 1 1 5 1 2 1 2 1 diff --git a/kinomodel/data/docking/1m17.pdb b/kinomodel/data/docking/1m17.pdb new file mode 100644 index 0000000..d1f5a82 --- /dev/null +++ b/kinomodel/data/docking/1m17.pdb @@ -0,0 +1,2928 @@ +HEADER TRANSFERASE 17-JUN-02 1M17 +TITLE EPIDERMAL GROWTH FACTOR RECEPTOR TYROSINE KINASE DOMAIN +TITLE 2 WITH 4-ANILINOQUINAZOLINE INHIBITOR ERLOTINIB +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: EPIDERMAL GROWTH FACTOR RECEPTOR; +COMPND 3 CHAIN: A; +COMPND 4 FRAGMENT: TYROSINE KINASE DOMAIN (RESIDUES 671-998); +COMPND 5 SYNONYM: RECEPTOR PROTEIN-TYROSINE KINASE ERBB-1; +COMPND 6 EC: 2.7.1.112; +COMPND 7 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 3 ORGANISM_COMMON: HUMAN; +SOURCE 4 ORGANISM_TAXID: 9606; +SOURCE 5 GENE: EGFR; +SOURCE 6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA; +SOURCE 7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM; +SOURCE 8 EXPRESSION_SYSTEM_TAXID: 7108; +SOURCE 9 EXPRESSION_SYSTEM_STRAIN: AUTOGRAPHICA +SOURCE 10 CALIFORNICA/T.NICOPLUSIA; +SOURCE 11 EXPRESSION_SYSTEM_CELL_LINE: SF9; +SOURCE 12 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; +SOURCE 13 EXPRESSION_SYSTEM_PLASMID: PVL1392 +KEYWDS TRANSFERASE, TYROSINE KINASE DOMAIN +EXPDTA X-RAY DIFFRACTION +AUTHOR J.STAMOS,M.X.SLIWKOWSKI,C.EIGENBROT +REVDAT 3 24-FEB-09 1M17 1 VERSN +REVDAT 2 25-FEB-03 1M17 1 JRNL +REVDAT 1 04-SEP-02 1M17 0 +JRNL AUTH J.STAMOS,M.X.SLIWKOWSKI,C.EIGENBROT +JRNL TITL STRUCTURE OF THE EPIDERMAL GROWTH FACTOR RECEPTOR +JRNL TITL 2 KINASE DOMAIN ALONE AND IN COMPLEX WITH A +JRNL TITL 3 4-ANILINOQUINAZOLINE INHIBITOR. +JRNL REF J.BIOL.CHEM. V. 277 46265 2002 +JRNL REFN ISSN 0021-9258 +JRNL PMID 12196540 +JRNL DOI 10.1074/JBC.M207135200 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. 2.60 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : X-PLOR 98.1 +REMARK 3 AUTHORS : BRUNGER +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.60 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.200 +REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 1000000.000 +REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0010 +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 99.8 +REMARK 3 NUMBER OF REFLECTIONS : 16628 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING SET) : 0.251 +REMARK 3 FREE R VALUE : 0.295 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.100 +REMARK 3 FREE R VALUE TEST SET COUNT : 689 +REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.011 +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : 10 +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.60 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.69 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.80 +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 1560 +REMARK 3 BIN R VALUE (WORKING SET) : 0.5850 +REMARK 3 BIN FREE R VALUE : 0.5770 +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 3.30 +REMARK 3 BIN FREE R VALUE TEST SET COUNT : 53 +REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.059 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 2511 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 29 +REMARK 3 SOLVENT ATOMS : 20 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : 88.50 +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 70.40 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : 9.70000 +REMARK 3 B22 (A**2) : 9.70000 +REMARK 3 B33 (A**2) : 9.70000 +REMARK 3 B12 (A**2) : 0.00000 +REMARK 3 B13 (A**2) : 0.00000 +REMARK 3 B23 (A**2) : 0.00000 +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.36 +REMARK 3 ESD FROM SIGMAA (A) : 0.33 +REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 +REMARK 3 +REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.41 +REMARK 3 ESD FROM C-V SIGMAA (A) : 0.41 +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 BOND LENGTHS (A) : 0.011 +REMARK 3 BOND ANGLES (DEGREES) : 1.50 +REMARK 3 DIHEDRAL ANGLES (DEGREES) : 23.30 +REMARK 3 IMPROPER ANGLES (DEGREES) : 1.81 +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : 4.850 ; 2.000 +REMARK 3 MAIN-CHAIN ANGLE (A**2) : 7.220 ; 3.000 +REMARK 3 SIDE-CHAIN BOND (A**2) : 10.250; 4.000 +REMARK 3 SIDE-CHAIN ANGLE (A**2) : 13.670; 6.000 +REMARK 3 +REMARK 3 NCS MODEL : NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT +REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL +REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 PARAMETER FILE 1 : MSI_XPLOR_PARHCSDX.PRO +REMARK 3 PARAMETER FILE 2 : TAR.PAR +REMARK 3 PARAMETER FILE 3 : PARWAT.PRO +REMARK 3 PARAMETER FILE 4 : NULL +REMARK 3 TOPOLOGY FILE 1 : MSI_XPLOR_TOPHCSDX.PRO +REMARK 3 TOPOLOGY FILE 2 : TAR.TOP +REMARK 3 TOPOLOGY FILE 3 : TOPWAT.PRO +REMARK 3 TOPOLOGY FILE 4 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED +REMARK 4 +REMARK 4 1M17 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUL-02. +REMARK 100 THE RCSB ID CODE IS RCSB016470. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 18-NOV-01 +REMARK 200 TEMPERATURE (KELVIN) : 100 +REMARK 200 PH : 7.0 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : ALS +REMARK 200 BEAMLINE : 5.0.1 +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.00 +REMARK 200 MONOCHROMATOR : CURVED CRYSTAL MONOCHROMATOR +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 4 +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO +REMARK 200 DATA SCALING SOFTWARE : CCP4 (TRUNCATE) +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 16628 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.600 +REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0 +REMARK 200 DATA REDUNDANCY : 11.000 +REMARK 200 R MERGE (I) : 0.09300 +REMARK 200 R SYM (I) : 0.09300 +REMARK 200 FOR THE DATA SET : 27.0000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.69 +REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 +REMARK 200 DATA REDUNDANCY IN SHELL : 10.50 +REMARK 200 R MERGE FOR SHELL (I) : 0.99000 +REMARK 200 R SYM FOR SHELL (I) : 0.99000 +REMARK 200 FOR SHELL : 2.800 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: AMORE +REMARK 200 STARTING MODEL: PDB ENTRY 1FGK; POLY ALANINE +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 65.35 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.55 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: TARTRATE, PH 7.0, VAPOR DIFFUSION, +REMARK 280 HANGING DROP, TEMPERATURE 292K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 3 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,-Y,Z +REMARK 290 3555 -X,Y,-Z +REMARK 290 4555 X,-Y,-Z +REMARK 290 5555 Z,X,Y +REMARK 290 6555 Z,-X,-Y +REMARK 290 7555 -Z,-X,Y +REMARK 290 8555 -Z,X,-Y +REMARK 290 9555 Y,Z,X +REMARK 290 10555 -Y,Z,-X +REMARK 290 11555 Y,-Z,-X +REMARK 290 12555 -Y,-Z,X +REMARK 290 13555 X+1/2,Y+1/2,Z+1/2 +REMARK 290 14555 -X+1/2,-Y+1/2,Z+1/2 +REMARK 290 15555 -X+1/2,Y+1/2,-Z+1/2 +REMARK 290 16555 X+1/2,-Y+1/2,-Z+1/2 +REMARK 290 17555 Z+1/2,X+1/2,Y+1/2 +REMARK 290 18555 Z+1/2,-X+1/2,-Y+1/2 +REMARK 290 19555 -Z+1/2,-X+1/2,Y+1/2 +REMARK 290 20555 -Z+1/2,X+1/2,-Y+1/2 +REMARK 290 21555 Y+1/2,Z+1/2,X+1/2 +REMARK 290 22555 -Y+1/2,Z+1/2,-X+1/2 +REMARK 290 23555 Y+1/2,-Z+1/2,-X+1/2 +REMARK 290 24555 -Y+1/2,-Z+1/2,X+1/2 +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 5 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 5 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 5 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 6 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY2 6 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 6 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 7 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 7 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 7 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 8 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY2 8 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 8 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY1 9 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 9 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 9 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 10 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 10 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY3 10 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 11 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 11 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 11 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 12 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 12 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY3 12 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY1 13 1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 73.90000 +REMARK 290 SMTRY3 13 0.000000 0.000000 1.000000 73.90000 +REMARK 290 SMTRY1 14 -1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY2 14 0.000000 -1.000000 0.000000 73.90000 +REMARK 290 SMTRY3 14 0.000000 0.000000 1.000000 73.90000 +REMARK 290 SMTRY1 15 -1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY2 15 0.000000 1.000000 0.000000 73.90000 +REMARK 290 SMTRY3 15 0.000000 0.000000 -1.000000 73.90000 +REMARK 290 SMTRY1 16 1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY2 16 0.000000 -1.000000 0.000000 73.90000 +REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 73.90000 +REMARK 290 SMTRY1 17 0.000000 0.000000 1.000000 73.90000 +REMARK 290 SMTRY2 17 1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY3 17 0.000000 1.000000 0.000000 73.90000 +REMARK 290 SMTRY1 18 0.000000 0.000000 1.000000 73.90000 +REMARK 290 SMTRY2 18 -1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY3 18 0.000000 -1.000000 0.000000 73.90000 +REMARK 290 SMTRY1 19 0.000000 0.000000 -1.000000 73.90000 +REMARK 290 SMTRY2 19 -1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY3 19 0.000000 1.000000 0.000000 73.90000 +REMARK 290 SMTRY1 20 0.000000 0.000000 -1.000000 73.90000 +REMARK 290 SMTRY2 20 1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY3 20 0.000000 -1.000000 0.000000 73.90000 +REMARK 290 SMTRY1 21 0.000000 1.000000 0.000000 73.90000 +REMARK 290 SMTRY2 21 0.000000 0.000000 1.000000 73.90000 +REMARK 290 SMTRY3 21 1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY1 22 0.000000 -1.000000 0.000000 73.90000 +REMARK 290 SMTRY2 22 0.000000 0.000000 1.000000 73.90000 +REMARK 290 SMTRY3 22 -1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY1 23 0.000000 1.000000 0.000000 73.90000 +REMARK 290 SMTRY2 23 0.000000 0.000000 -1.000000 73.90000 +REMARK 290 SMTRY3 23 -1.000000 0.000000 0.000000 73.90000 +REMARK 290 SMTRY1 24 0.000000 -1.000000 0.000000 73.90000 +REMARK 290 SMTRY2 24 0.000000 0.000000 -1.000000 73.90000 +REMARK 290 SMTRY3 24 1.000000 0.000000 0.000000 73.90000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 GLY A 666 +REMARK 465 SER A 667 +REMARK 465 HIS A 668 +REMARK 465 MET A 669 +REMARK 465 ALA A 670 +REMARK 465 SER A 671 +REMARK 465 LEU A 965 +REMARK 465 PRO A 966 +REMARK 465 SER A 967 +REMARK 465 PRO A 968 +REMARK 465 THR A 969 +REMARK 465 ASP A 970 +REMARK 465 SER A 971 +REMARK 465 ASN A 972 +REMARK 465 PHE A 973 +REMARK 465 TYR A 974 +REMARK 465 ARG A 975 +REMARK 465 ALA A 976 +REMARK 465 GLN A 996 +REMARK 465 GLN A 997 +REMARK 465 GLY A 998 +REMARK 475 +REMARK 475 ZERO OCCUPANCY RESIDUES +REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY. +REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT +REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; +REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE) +REMARK 475 M RES C SSEQI +REMARK 475 GLU A 725 +REMARK 480 +REMARK 480 ZERO OCCUPANCY ATOM +REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO +REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS +REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; +REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 480 M RES C SSEQI ATOMS +REMARK 480 LYS A 730 CG CD CE NZ +REMARK 480 GLU A 961 CB CG CD OE1 OE2 +REMARK 480 ARG A 962 CB CG CD NE CZ NH1 NH2 +REMARK 480 MET A 963 CB CG SD CE +REMARK 480 MET A 978 CB CG SD CE +REMARK 480 ILE A 994 CB CG1 CG2 CD1 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 ILE A 691 -25.30 -142.93 +REMARK 500 LYS A 692 142.35 -174.91 +REMARK 500 SER A 696 64.50 -113.56 +REMARK 500 PHE A 699 -18.20 -164.03 +REMARK 500 GLU A 712 -179.24 -59.98 +REMARK 500 THR A 759 -148.11 -104.25 +REMARK 500 ASP A 783 2.15 -69.42 +REMARK 500 HIS A 811 -70.63 -22.63 +REMARK 500 ASP A 813 49.55 -155.75 +REMARK 500 ASP A 831 80.70 54.04 +REMARK 500 GLU A 848 -89.90 -131.32 +REMARK 500 LYS A 851 19.04 -142.06 +REMARK 500 ASP A 892 -38.02 -39.93 +REMARK 500 ILE A 894 130.75 -26.87 +REMARK 500 ALA A 896 -33.42 -36.08 +REMARK 500 GLU A 961 -95.66 171.34 +REMARK 500 ARG A 962 -41.08 -139.59 +REMARK 500 MET A 963 53.16 72.86 +REMARK 500 MET A 978 101.51 -50.90 +REMARK 500 ASP A 982 65.59 -103.83 +REMARK 500 ILE A 994 99.42 -19.72 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY +REMARK 500 +REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY +REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER +REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; +REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 500 I=INSERTION CODE). +REMARK 500 +REMARK 500 M RES CSSEQI ANGLE +REMARK 500 HIS A 811 -14.02 +REMARK 500 ARG A 812 -10.68 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE AQ4 A 999 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 1M14 RELATED DB: PDB +REMARK 900 APO-FORM EPIDERMAL GROWTH FACTOR RECEPTOR KINASE DOMAIN +DBREF 1M17 A 671 998 UNP P00533 EGFR_HUMAN 695 1022 +SEQADV 1M17 GLY A 666 UNP P00533 CLONING ARTIFACT +SEQADV 1M17 SER A 667 UNP P00533 CLONING ARTIFACT +SEQADV 1M17 HIS A 668 UNP P00533 CLONING ARTIFACT +SEQADV 1M17 MET A 669 UNP P00533 CLONING ARTIFACT +SEQADV 1M17 ALA A 670 UNP P00533 CLONING ARTIFACT +SEQRES 1 A 333 GLY SER HIS MET ALA SER GLY GLU ALA PRO ASN GLN ALA +SEQRES 2 A 333 LEU LEU ARG ILE LEU LYS GLU THR GLU PHE LYS LYS ILE +SEQRES 3 A 333 LYS VAL LEU GLY SER GLY ALA PHE GLY THR VAL TYR LYS +SEQRES 4 A 333 GLY LEU TRP ILE PRO GLU GLY GLU LYS VAL LYS ILE PRO +SEQRES 5 A 333 VAL ALA ILE LYS GLU LEU ARG GLU ALA THR SER PRO LYS +SEQRES 6 A 333 ALA ASN LYS GLU ILE LEU ASP GLU ALA TYR VAL MET ALA +SEQRES 7 A 333 SER VAL ASP ASN PRO HIS VAL CYS ARG LEU LEU GLY ILE +SEQRES 8 A 333 CYS LEU THR SER THR VAL GLN LEU ILE THR GLN LEU MET +SEQRES 9 A 333 PRO PHE GLY CYS LEU LEU ASP TYR VAL ARG GLU HIS LYS +SEQRES 10 A 333 ASP ASN ILE GLY SER GLN TYR LEU LEU ASN TRP CYS VAL +SEQRES 11 A 333 GLN ILE ALA LYS GLY MET ASN TYR LEU GLU ASP ARG ARG +SEQRES 12 A 333 LEU VAL HIS ARG ASP LEU ALA ALA ARG ASN VAL LEU VAL +SEQRES 13 A 333 LYS THR PRO GLN HIS VAL LYS ILE THR ASP PHE GLY LEU +SEQRES 14 A 333 ALA LYS LEU LEU GLY ALA GLU GLU LYS GLU TYR HIS ALA +SEQRES 15 A 333 GLU GLY GLY LYS VAL PRO ILE LYS TRP MET ALA LEU GLU +SEQRES 16 A 333 SER ILE LEU HIS ARG ILE TYR THR HIS GLN SER ASP VAL +SEQRES 17 A 333 TRP SER TYR GLY VAL THR VAL TRP GLU LEU MET THR PHE +SEQRES 18 A 333 GLY SER LYS PRO TYR ASP GLY ILE PRO ALA SER GLU ILE +SEQRES 19 A 333 SER SER ILE LEU GLU LYS GLY GLU ARG LEU PRO GLN PRO +SEQRES 20 A 333 PRO ILE CYS THR ILE ASP VAL TYR MET ILE MET VAL LYS +SEQRES 21 A 333 CYS TRP MET ILE ASP ALA ASP SER ARG PRO LYS PHE ARG +SEQRES 22 A 333 GLU LEU ILE ILE GLU PHE SER LYS MET ALA ARG ASP PRO +SEQRES 23 A 333 GLN ARG TYR LEU VAL ILE GLN GLY ASP GLU ARG MET HIS +SEQRES 24 A 333 LEU PRO SER PRO THR ASP SER ASN PHE TYR ARG ALA LEU +SEQRES 25 A 333 MET ASP GLU GLU ASP MET ASP ASP VAL VAL ASP ALA ASP +SEQRES 26 A 333 GLU TYR LEU ILE PRO GLN GLN GLY +HET AQ4 A 999 29 +HETNAM AQ4 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3- +HETNAM 2 AQ4 ETHYNYLPHENYL)AMINE +HETSYN AQ4 ERLOTINIB +FORMUL 2 AQ4 C22 H23 N3 O4 +FORMUL 3 HOH *20(H2 O) +HELIX 1 1 LYS A 684 THR A 686 1 3 +HELIX 2 2 SER A 728 ALA A 743 1 16 +HELIX 3 3 CYS A 773 ARG A 807 1 35 +HELIX 4 4 ALA A 815 ARG A 817 1 3 +HELIX 5 5 PRO A 853 ARG A 865 1 13 +HELIX 6 6 THR A 868 THR A 885 1 18 +HELIX 7 7 PRO A 895 LYS A 905 1 11 +HELIX 8 8 THR A 916 CYS A 926 1 11 +HELIX 9 9 ASP A 930 ARG A 934 1 5 +HELIX 10 10 LYS A 936 TYR A 954 1 19 +SHEET 1 1 1 PHE A 688 GLY A 695 0 +SHEET 2 2 1 THR A 701 TRP A 707 0 +SHEET 3 3 1 ILE A 716 GLU A 722 0 +SHEET 4 4 1 LEU A 753 LEU A 758 0 +SHEET 5 5 1 VAL A 762 GLN A 767 0 +SHEET 6 6 1 LEU A 809 VAL A 810 0 +SHEET 7 7 1 VAL A 819 THR A 823 0 +SHEET 8 8 1 HIS A 826 ILE A 829 0 +SHEET 9 9 1 LYS A 836 LEU A 837 0 +SHEET 10 10 1 TYR A 845 HIS A 846 0 +SHEET 11 11 1 ILE A 866 TYR A 867 0 +SITE 1 AC1 14 HOH A 10 LEU A 694 ALA A 719 LEU A 764 +SITE 2 AC1 14 THR A 766 GLN A 767 LEU A 768 MET A 769 +SITE 3 AC1 14 PRO A 770 PHE A 771 GLY A 772 LEU A 820 +SITE 4 AC1 14 THR A 830 ASP A 831 +CRYST1 147.800 147.800 147.800 90.00 90.00 90.00 I 2 3 24 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.006766 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.006766 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.006766 0.00000 +ATOM 1 N GLY A 672 55.000 8.448 68.519 1.00101.99 N +ATOM 2 CA GLY A 672 54.168 8.340 69.707 1.00104.94 C +ATOM 3 C GLY A 672 52.692 8.194 69.380 1.00105.46 C +ATOM 4 O GLY A 672 51.877 9.045 69.750 1.00108.67 O +ATOM 5 N GLU A 673 52.359 7.101 68.691 1.00102.41 N +ATOM 6 CA GLU A 673 50.994 6.785 68.274 1.00 89.17 C +ATOM 7 C GLU A 673 50.624 5.325 68.585 1.00 81.77 C +ATOM 8 O GLU A 673 51.438 4.411 68.405 1.00 81.88 O +ATOM 9 CB GLU A 673 50.850 7.050 66.777 1.00 96.53 C +ATOM 10 CG GLU A 673 50.252 8.399 66.438 1.00 99.19 C +ATOM 11 CD GLU A 673 48.788 8.486 66.827 1.00115.45 C +ATOM 12 OE1 GLU A 673 48.062 7.477 66.681 1.00116.71 O +ATOM 13 OE2 GLU A 673 48.356 9.561 67.286 1.00113.58 O +ATOM 14 N ALA A 674 49.387 5.109 69.023 1.00 67.27 N +ATOM 15 CA ALA A 674 48.912 3.768 69.370 1.00 63.11 C +ATOM 16 C ALA A 674 48.702 2.826 68.174 1.00 58.54 C +ATOM 17 O ALA A 674 48.064 3.183 67.186 1.00 62.02 O +ATOM 18 CB ALA A 674 47.616 3.866 70.189 1.00 47.04 C +ATOM 19 N PRO A 675 49.260 1.612 68.240 1.00 55.66 N +ATOM 20 CA PRO A 675 49.087 0.665 67.134 1.00 52.95 C +ATOM 21 C PRO A 675 47.629 0.261 66.997 1.00 48.19 C +ATOM 22 O PRO A 675 46.975 -0.018 67.990 1.00 52.74 O +ATOM 23 CB PRO A 675 49.957 -0.520 67.559 1.00 47.27 C +ATOM 24 CG PRO A 675 49.985 -0.423 69.030 1.00 45.81 C +ATOM 25 CD PRO A 675 50.160 1.054 69.259 1.00 50.66 C +ATOM 26 N ASN A 676 47.124 0.267 65.767 1.00 44.01 N +ATOM 27 CA ASN A 676 45.735 -0.094 65.484 1.00 40.28 C +ATOM 28 C ASN A 676 45.670 -1.611 65.311 1.00 48.80 C +ATOM 29 O ASN A 676 45.949 -2.152 64.242 1.00 55.33 O +ATOM 30 CB ASN A 676 45.253 0.656 64.234 1.00 20.42 C +ATOM 31 CG ASN A 676 43.833 0.305 63.840 1.00 38.31 C +ATOM 32 OD1 ASN A 676 43.184 -0.547 64.462 1.00 38.69 O +ATOM 33 ND2 ASN A 676 43.352 0.935 62.761 1.00 34.99 N +ATOM 34 N GLN A 677 45.279 -2.295 66.375 1.00 48.40 N +ATOM 35 CA GLN A 677 45.231 -3.744 66.357 1.00 40.03 C +ATOM 36 C GLN A 677 43.926 -4.343 65.921 1.00 45.90 C +ATOM 37 O GLN A 677 43.625 -5.501 66.240 1.00 49.60 O +ATOM 38 CB GLN A 677 45.616 -4.279 67.715 1.00 29.98 C +ATOM 39 CG GLN A 677 47.009 -3.846 68.116 1.00 42.03 C +ATOM 40 CD GLN A 677 47.436 -4.467 69.415 1.00 62.22 C +ATOM 41 OE1 GLN A 677 47.647 -5.682 69.495 1.00 70.94 O +ATOM 42 NE2 GLN A 677 47.561 -3.643 70.450 1.00 59.09 N +ATOM 43 N ALA A 678 43.161 -3.570 65.163 1.00 34.42 N +ATOM 44 CA ALA A 678 41.893 -4.066 64.686 1.00 35.12 C +ATOM 45 C ALA A 678 42.111 -5.288 63.790 1.00 44.91 C +ATOM 46 O ALA A 678 43.117 -5.391 63.081 1.00 41.52 O +ATOM 47 CB ALA A 678 41.180 -2.978 63.914 1.00 32.34 C +ATOM 48 N LEU A 679 41.136 -6.189 63.819 1.00 48.66 N +ATOM 49 CA LEU A 679 41.137 -7.401 63.023 1.00 45.01 C +ATOM 50 C LEU A 679 40.349 -7.257 61.728 1.00 48.23 C +ATOM 51 O LEU A 679 39.169 -6.941 61.768 1.00 56.09 O +ATOM 52 CB LEU A 679 40.525 -8.546 63.825 1.00 44.12 C +ATOM 53 CG LEU A 679 41.521 -9.444 64.556 1.00 51.90 C +ATOM 54 CD1 LEU A 679 42.537 -8.601 65.285 1.00 58.50 C +ATOM 55 CD2 LEU A 679 40.775 -10.364 65.507 1.00 42.04 C +ATOM 56 N LEU A 680 40.996 -7.482 60.581 1.00 49.83 N +ATOM 57 CA LEU A 680 40.291 -7.423 59.298 1.00 43.39 C +ATOM 58 C LEU A 680 39.949 -8.882 58.974 1.00 48.99 C +ATOM 59 O LEU A 680 40.826 -9.740 58.934 1.00 53.76 O +ATOM 60 CB LEU A 680 41.175 -6.827 58.207 1.00 37.01 C +ATOM 61 CG LEU A 680 40.573 -6.816 56.796 1.00 35.30 C +ATOM 62 CD1 LEU A 680 39.397 -5.821 56.701 1.00 37.97 C +ATOM 63 CD2 LEU A 680 41.665 -6.429 55.796 1.00 35.95 C +ATOM 64 N ARG A 681 38.667 -9.166 58.795 1.00 44.02 N +ATOM 65 CA ARG A 681 38.223 -10.519 58.522 1.00 42.32 C +ATOM 66 C ARG A 681 37.949 -10.740 57.035 1.00 45.12 C +ATOM 67 O ARG A 681 37.255 -9.945 56.386 1.00 38.01 O +ATOM 68 CB ARG A 681 36.972 -10.804 59.347 1.00 41.38 C +ATOM 69 CG ARG A 681 36.533 -12.246 59.396 1.00 46.82 C +ATOM 70 CD ARG A 681 36.971 -12.935 60.685 1.00 82.56 C +ATOM 71 NE ARG A 681 36.424 -14.290 60.780 1.00 86.14 N +ATOM 72 CZ ARG A 681 35.187 -14.578 61.182 1.00 84.63 C +ATOM 73 NH1 ARG A 681 34.352 -13.610 61.546 1.00 72.91 N +ATOM 74 NH2 ARG A 681 34.766 -15.836 61.176 1.00 83.37 N +ATOM 75 N ILE A 682 38.552 -11.795 56.496 1.00 39.80 N +ATOM 76 CA ILE A 682 38.382 -12.164 55.101 1.00 47.32 C +ATOM 77 C ILE A 682 37.343 -13.270 55.114 1.00 51.12 C +ATOM 78 O ILE A 682 37.536 -14.301 55.751 1.00 59.26 O +ATOM 79 CB ILE A 682 39.697 -12.693 54.479 1.00 49.82 C +ATOM 80 CG1 ILE A 682 40.840 -11.707 54.727 1.00 56.94 C +ATOM 81 CG2 ILE A 682 39.533 -12.862 52.973 1.00 51.45 C +ATOM 82 CD1 ILE A 682 40.727 -10.401 53.970 1.00 56.08 C +ATOM 83 N LEU A 683 36.228 -13.026 54.437 1.00 53.87 N +ATOM 84 CA LEU A 683 35.113 -13.966 54.380 1.00 52.97 C +ATOM 85 C LEU A 683 35.007 -14.617 53.017 1.00 56.46 C +ATOM 86 O LEU A 683 35.076 -13.933 51.990 1.00 55.89 O +ATOM 87 CB LEU A 683 33.800 -13.220 54.654 1.00 51.20 C +ATOM 88 CG LEU A 683 33.288 -12.808 56.041 1.00 54.79 C +ATOM 89 CD1 LEU A 683 34.366 -12.460 56.994 1.00 51.48 C +ATOM 90 CD2 LEU A 683 32.346 -11.632 55.877 1.00 66.29 C +ATOM 91 N LYS A 684 34.781 -15.928 53.010 1.00 58.26 N +ATOM 92 CA LYS A 684 34.639 -16.678 51.758 1.00 59.33 C +ATOM 93 C LYS A 684 33.318 -16.321 51.089 1.00 54.25 C +ATOM 94 O LYS A 684 32.303 -16.216 51.763 1.00 58.73 O +ATOM 95 CB LYS A 684 34.684 -18.185 52.032 1.00 67.19 C +ATOM 96 CG LYS A 684 36.076 -18.725 52.314 1.00 66.13 C +ATOM 97 CD LYS A 684 36.039 -20.146 52.877 1.00 88.84 C +ATOM 98 CE LYS A 684 36.020 -20.161 54.414 1.00 96.10 C +ATOM 99 NZ LYS A 684 37.299 -19.673 55.046 1.00 87.18 N +ATOM 100 N GLU A 685 33.343 -16.113 49.776 1.00 57.85 N +ATOM 101 CA GLU A 685 32.135 -15.771 49.021 1.00 62.13 C +ATOM 102 C GLU A 685 31.104 -16.891 49.081 1.00 62.48 C +ATOM 103 O GLU A 685 29.931 -16.662 48.802 1.00 63.27 O +ATOM 104 CB GLU A 685 32.453 -15.464 47.551 1.00 68.26 C +ATOM 105 CG GLU A 685 31.226 -15.010 46.765 1.00 84.32 C +ATOM 106 CD GLU A 685 31.443 -14.943 45.262 1.00 91.80 C +ATOM 107 OE1 GLU A 685 32.017 -15.896 44.688 1.00 84.66 O +ATOM 108 OE2 GLU A 685 31.002 -13.944 44.647 1.00 98.29 O +ATOM 109 N THR A 686 31.550 -18.099 49.421 1.00 61.51 N +ATOM 110 CA THR A 686 30.656 -19.251 49.526 1.00 58.28 C +ATOM 111 C THR A 686 29.838 -19.192 50.808 1.00 62.68 C +ATOM 112 O THR A 686 28.806 -19.855 50.926 1.00 66.33 O +ATOM 113 CB THR A 686 31.447 -20.581 49.535 1.00 63.51 C +ATOM 114 OG1 THR A 686 32.425 -20.559 50.583 1.00 67.12 O +ATOM 115 CG2 THR A 686 32.147 -20.796 48.205 1.00 67.37 C +ATOM 116 N GLU A 687 30.316 -18.412 51.775 1.00 60.23 N +ATOM 117 CA GLU A 687 29.646 -18.278 53.054 1.00 58.34 C +ATOM 118 C GLU A 687 28.446 -17.321 53.054 1.00 64.79 C +ATOM 119 O GLU A 687 27.706 -17.238 54.036 1.00 64.31 O +ATOM 120 CB GLU A 687 30.646 -17.874 54.130 1.00 58.34 C +ATOM 121 CG GLU A 687 31.562 -18.990 54.600 1.00 80.80 C +ATOM 122 CD GLU A 687 32.437 -18.572 55.784 1.00 97.59 C +ATOM 123 OE1 GLU A 687 32.747 -17.356 55.913 1.00 75.67 O +ATOM 124 OE2 GLU A 687 32.808 -19.466 56.587 1.00 97.68 O +ATOM 125 N PHE A 688 28.251 -16.580 51.975 1.00 64.31 N +ATOM 126 CA PHE A 688 27.116 -15.684 51.945 1.00 67.98 C +ATOM 127 C PHE A 688 26.294 -15.748 50.684 1.00 69.25 C +ATOM 128 O PHE A 688 26.815 -15.813 49.583 1.00 68.74 O +ATOM 129 CB PHE A 688 27.494 -14.240 52.322 1.00 70.10 C +ATOM 130 CG PHE A 688 28.572 -13.633 51.481 1.00 58.86 C +ATOM 131 CD1 PHE A 688 28.279 -13.095 50.231 1.00 56.79 C +ATOM 132 CD2 PHE A 688 29.870 -13.533 51.970 1.00 55.85 C +ATOM 133 CE1 PHE A 688 29.266 -12.454 49.471 1.00 65.53 C +ATOM 134 CE2 PHE A 688 30.866 -12.899 51.228 1.00 72.14 C +ATOM 135 CZ PHE A 688 30.562 -12.355 49.969 1.00 65.97 C +ATOM 136 N LYS A 689 24.983 -15.763 50.878 1.00 80.77 N +ATOM 137 CA LYS A 689 24.030 -15.845 49.785 1.00 91.79 C +ATOM 138 C LYS A 689 23.388 -14.498 49.462 1.00 96.14 C +ATOM 139 O LYS A 689 22.547 -14.029 50.231 1.00100.71 O +ATOM 140 CB LYS A 689 22.945 -16.878 50.142 1.00 83.32 C +ATOM 141 CG LYS A 689 23.489 -18.305 50.331 1.00100.98 C +ATOM 142 CD LYS A 689 22.477 -19.245 50.999 1.00115.48 C +ATOM 143 CE LYS A 689 23.006 -20.685 51.088 1.00116.29 C +ATOM 144 NZ LYS A 689 24.379 -20.774 51.687 1.00116.57 N +ATOM 145 N LYS A 690 23.804 -13.861 48.359 1.00 95.36 N +ATOM 146 CA LYS A 690 23.202 -12.584 47.943 1.00 95.83 C +ATOM 147 C LYS A 690 21.732 -12.882 47.677 1.00100.52 C +ATOM 148 O LYS A 690 21.374 -14.028 47.393 1.00105.12 O +ATOM 149 CB LYS A 690 23.821 -12.043 46.655 1.00 82.71 C +ATOM 150 CG LYS A 690 25.275 -11.623 46.754 1.00100.02 C +ATOM 151 CD LYS A 690 25.737 -10.992 45.442 1.00 99.11 C +ATOM 152 CE LYS A 690 27.224 -10.673 45.442 1.00106.97 C +ATOM 153 NZ LYS A 690 27.659 -10.051 44.153 1.00102.61 N +ATOM 154 N ILE A 691 20.882 -11.864 47.738 1.00100.52 N +ATOM 155 CA ILE A 691 19.458 -12.095 47.535 1.00103.05 C +ATOM 156 C ILE A 691 18.717 -10.999 46.775 1.00101.59 C +ATOM 157 O ILE A 691 17.699 -11.269 46.137 1.00102.59 O +ATOM 158 CB ILE A 691 18.750 -12.447 48.894 1.00106.08 C +ATOM 159 CG1 ILE A 691 19.039 -13.922 49.260 1.00107.21 C +ATOM 160 CG2 ILE A 691 17.249 -12.126 48.836 1.00 99.67 C +ATOM 161 CD1 ILE A 691 18.389 -14.450 50.534 1.00 96.73 C +ATOM 162 N LYS A 692 19.232 -9.775 46.820 1.00 98.47 N +ATOM 163 CA LYS A 692 18.600 -8.669 46.111 1.00 99.96 C +ATOM 164 C LYS A 692 19.409 -7.388 46.189 1.00 99.94 C +ATOM 165 O LYS A 692 20.030 -7.092 47.206 1.00105.63 O +ATOM 166 CB LYS A 692 17.181 -8.414 46.637 1.00103.26 C +ATOM 167 CG LYS A 692 16.382 -7.413 45.792 1.00111.51 C +ATOM 168 CD LYS A 692 14.918 -7.296 46.228 1.00111.95 C +ATOM 169 CE LYS A 692 14.780 -6.664 47.611 1.00116.20 C +ATOM 170 NZ LYS A 692 13.355 -6.525 48.042 1.00109.63 N +ATOM 171 N VAL A 693 19.418 -6.644 45.092 1.00 97.62 N +ATOM 172 CA VAL A 693 20.135 -5.382 45.039 1.00 97.34 C +ATOM 173 C VAL A 693 19.298 -4.314 45.738 1.00 92.97 C +ATOM 174 O VAL A 693 18.082 -4.249 45.558 1.00 92.20 O +ATOM 175 CB VAL A 693 20.429 -4.968 43.570 1.00105.18 C +ATOM 176 CG1 VAL A 693 19.148 -5.003 42.744 1.00119.10 C +ATOM 177 CG2 VAL A 693 21.072 -3.579 43.511 1.00 97.02 C +ATOM 178 N LEU A 694 19.948 -3.530 46.592 1.00 91.31 N +ATOM 179 CA LEU A 694 19.280 -2.458 47.324 1.00 87.66 C +ATOM 180 C LEU A 694 19.436 -1.120 46.591 1.00 87.83 C +ATOM 181 O LEU A 694 18.608 -0.221 46.749 1.00 85.52 O +ATOM 182 CB LEU A 694 19.836 -2.349 48.753 1.00 72.62 C +ATOM 183 CG LEU A 694 19.623 -3.538 49.701 1.00 74.33 C +ATOM 184 CD1 LEU A 694 20.383 -3.331 51.001 1.00 66.02 C +ATOM 185 CD2 LEU A 694 18.159 -3.739 49.984 1.00 65.19 C +ATOM 186 N GLY A 695 20.488 -0.999 45.783 1.00 87.25 N +ATOM 187 CA GLY A 695 20.722 0.231 45.050 1.00 88.89 C +ATOM 188 C GLY A 695 21.960 0.190 44.182 1.00 92.19 C +ATOM 189 O GLY A 695 23.025 -0.204 44.642 1.00 93.06 O +ATOM 190 N SER A 696 21.821 0.632 42.935 1.00 96.47 N +ATOM 191 CA SER A 696 22.923 0.647 41.974 1.00101.62 C +ATOM 192 C SER A 696 23.323 2.078 41.602 1.00104.11 C +ATOM 193 O SER A 696 23.201 2.478 40.441 1.00108.43 O +ATOM 194 CB SER A 696 22.521 -0.115 40.699 1.00108.42 C +ATOM 195 OG SER A 696 22.151 -1.460 40.966 1.00108.36 O +ATOM 196 N GLY A 697 23.823 2.838 42.573 1.00103.19 N +ATOM 197 CA GLY A 697 24.214 4.215 42.311 1.00104.91 C +ATOM 198 C GLY A 697 25.517 4.427 41.555 1.00108.96 C +ATOM 199 O GLY A 697 26.128 3.482 41.054 1.00104.19 O +ATOM 200 N ALA A 698 25.933 5.689 41.469 1.00114.52 N +ATOM 201 CA ALA A 698 27.167 6.072 40.782 1.00117.16 C +ATOM 202 C ALA A 698 28.370 5.871 41.706 1.00118.16 C +ATOM 203 O ALA A 698 29.097 6.815 42.035 1.00119.72 O +ATOM 204 CB ALA A 698 27.083 7.533 40.316 1.00115.19 C +ATOM 205 N PHE A 699 28.558 4.623 42.122 1.00116.72 N +ATOM 206 CA PHE A 699 29.645 4.231 43.015 1.00113.53 C +ATOM 207 C PHE A 699 29.797 2.714 42.961 1.00109.26 C +ATOM 208 O PHE A 699 30.824 2.165 43.355 1.00111.65 O +ATOM 209 CB PHE A 699 29.338 4.667 44.456 1.00118.75 C +ATOM 210 CG PHE A 699 28.004 4.176 44.973 1.00118.74 C +ATOM 211 CD1 PHE A 699 27.866 2.883 45.478 1.00111.76 C +ATOM 212 CD2 PHE A 699 26.885 5.006 44.943 1.00107.12 C +ATOM 213 CE1 PHE A 699 26.639 2.420 45.936 1.00 97.80 C +ATOM 214 CE2 PHE A 699 25.652 4.554 45.399 1.00106.02 C +ATOM 215 CZ PHE A 699 25.529 3.258 45.898 1.00109.04 C +ATOM 216 N GLY A 700 28.753 2.052 42.474 1.00104.85 N +ATOM 217 CA GLY A 700 28.740 0.605 42.369 1.00 97.40 C +ATOM 218 C GLY A 700 27.358 0.121 42.761 1.00 93.71 C +ATOM 219 O GLY A 700 26.354 0.697 42.344 1.00 95.38 O +ATOM 220 N THR A 701 27.296 -0.906 43.599 1.00 87.61 N +ATOM 221 CA THR A 701 26.015 -1.440 44.039 1.00 86.49 C +ATOM 222 C THR A 701 26.071 -1.916 45.491 1.00 82.66 C +ATOM 223 O THR A 701 27.139 -2.237 46.011 1.00 85.92 O +ATOM 224 CB THR A 701 25.567 -2.640 43.161 1.00 91.10 C +ATOM 225 OG1 THR A 701 26.550 -3.678 43.240 1.00102.39 O +ATOM 226 CG2 THR A 701 25.401 -2.229 41.702 1.00 98.64 C +ATOM 227 N VAL A 702 24.908 -1.947 46.137 1.00 75.13 N +ATOM 228 CA VAL A 702 24.783 -2.409 47.510 1.00 64.88 C +ATOM 229 C VAL A 702 23.764 -3.539 47.482 1.00 61.79 C +ATOM 230 O VAL A 702 22.630 -3.357 47.065 1.00 63.97 O +ATOM 231 CB VAL A 702 24.297 -1.281 48.468 1.00 65.09 C +ATOM 232 CG1 VAL A 702 24.107 -1.820 49.880 1.00 43.16 C +ATOM 233 CG2 VAL A 702 25.304 -0.149 48.505 1.00 62.08 C +ATOM 234 N TYR A 703 24.185 -4.718 47.903 1.00 60.53 N +ATOM 235 CA TYR A 703 23.306 -5.870 47.920 1.00 63.58 C +ATOM 236 C TYR A 703 22.822 -6.169 49.326 1.00 68.03 C +ATOM 237 O TYR A 703 23.352 -5.659 50.309 1.00 66.69 O +ATOM 238 CB TYR A 703 24.037 -7.108 47.396 1.00 68.72 C +ATOM 239 CG TYR A 703 24.558 -6.999 45.981 1.00 79.26 C +ATOM 240 CD1 TYR A 703 25.779 -6.382 45.713 1.00 79.20 C +ATOM 241 CD2 TYR A 703 23.875 -7.599 44.920 1.00 88.24 C +ATOM 242 CE1 TYR A 703 26.314 -6.377 44.426 1.00 98.08 C +ATOM 243 CE2 TYR A 703 24.401 -7.601 43.628 1.00101.26 C +ATOM 244 CZ TYR A 703 25.624 -6.994 43.388 1.00102.01 C +ATOM 245 OH TYR A 703 26.174 -7.036 42.126 1.00103.20 O +ATOM 246 N LYS A 704 21.853 -7.070 49.395 1.00 70.52 N +ATOM 247 CA LYS A 704 21.250 -7.522 50.636 1.00 68.05 C +ATOM 248 C LYS A 704 21.421 -9.039 50.616 1.00 68.08 C +ATOM 249 O LYS A 704 21.176 -9.659 49.590 1.00 71.86 O +ATOM 250 CB LYS A 704 19.771 -7.140 50.612 1.00 61.42 C +ATOM 251 CG LYS A 704 18.866 -7.997 51.428 1.00 53.95 C +ATOM 252 CD LYS A 704 17.435 -7.552 51.228 1.00 73.29 C +ATOM 253 CE LYS A 704 16.456 -8.597 51.733 1.00 82.78 C +ATOM 254 NZ LYS A 704 16.843 -9.136 53.079 1.00 85.34 N +ATOM 255 N GLY A 705 21.871 -9.629 51.722 1.00 65.43 N +ATOM 256 CA GLY A 705 22.056 -11.074 51.766 1.00 60.14 C +ATOM 257 C GLY A 705 22.115 -11.706 53.149 1.00 58.50 C +ATOM 258 O GLY A 705 21.702 -11.117 54.135 1.00 60.85 O +ATOM 259 N LEU A 706 22.560 -12.952 53.207 1.00 58.10 N +ATOM 260 CA LEU A 706 22.689 -13.658 54.471 1.00 57.06 C +ATOM 261 C LEU A 706 24.086 -14.237 54.555 1.00 59.35 C +ATOM 262 O LEU A 706 24.561 -14.837 53.603 1.00 56.80 O +ATOM 263 CB LEU A 706 21.680 -14.794 54.588 1.00 60.00 C +ATOM 264 CG LEU A 706 20.246 -14.533 55.056 1.00 64.85 C +ATOM 265 CD1 LEU A 706 19.525 -15.885 55.250 1.00 56.92 C +ATOM 266 CD2 LEU A 706 20.246 -13.752 56.365 1.00 57.72 C +ATOM 267 N TRP A 707 24.749 -14.021 55.688 1.00 63.08 N +ATOM 268 CA TRP A 707 26.094 -14.530 55.914 1.00 60.99 C +ATOM 269 C TRP A 707 25.945 -15.759 56.789 1.00 60.81 C +ATOM 270 O TRP A 707 25.425 -15.681 57.900 1.00 62.18 O +ATOM 271 CB TRP A 707 26.990 -13.473 56.583 1.00 50.81 C +ATOM 272 CG TRP A 707 28.365 -13.973 56.903 1.00 50.75 C +ATOM 273 CD1 TRP A 707 29.090 -14.906 56.203 1.00 55.14 C +ATOM 274 CD2 TRP A 707 29.161 -13.616 58.033 1.00 49.31 C +ATOM 275 NE1 TRP A 707 30.282 -15.157 56.841 1.00 53.37 N +ATOM 276 CE2 TRP A 707 30.351 -14.382 57.968 1.00 46.91 C +ATOM 277 CE3 TRP A 707 28.985 -12.728 59.100 1.00 51.20 C +ATOM 278 CZ2 TRP A 707 31.355 -14.291 58.938 1.00 52.60 C +ATOM 279 CZ3 TRP A 707 29.987 -12.637 60.065 1.00 55.46 C +ATOM 280 CH2 TRP A 707 31.156 -13.417 59.978 1.00 45.68 C +ATOM 281 N ILE A 708 26.406 -16.893 56.275 1.00 64.37 N +ATOM 282 CA ILE A 708 26.296 -18.158 56.984 1.00 63.69 C +ATOM 283 C ILE A 708 27.651 -18.807 57.207 1.00 65.54 C +ATOM 284 O ILE A 708 28.080 -19.639 56.414 1.00 68.53 O +ATOM 285 CB ILE A 708 25.389 -19.127 56.190 1.00 65.24 C +ATOM 286 CG1 ILE A 708 24.110 -18.389 55.759 1.00 67.60 C +ATOM 287 CG2 ILE A 708 25.074 -20.368 57.028 1.00 60.81 C +ATOM 288 CD1 ILE A 708 23.233 -19.119 54.753 1.00 73.96 C +ATOM 289 N PRO A 709 28.347 -18.433 58.294 1.00 72.97 N +ATOM 290 CA PRO A 709 29.667 -18.997 58.615 1.00 78.60 C +ATOM 291 C PRO A 709 29.562 -20.523 58.701 1.00 86.74 C +ATOM 292 O PRO A 709 28.729 -21.041 59.450 1.00 88.69 O +ATOM 293 CB PRO A 709 29.968 -18.396 59.983 1.00 70.40 C +ATOM 294 CG PRO A 709 29.209 -17.122 59.977 1.00 73.76 C +ATOM 295 CD PRO A 709 27.911 -17.494 59.339 1.00 78.48 C +ATOM 296 N GLU A 710 30.407 -21.229 57.944 1.00 94.33 N +ATOM 297 CA GLU A 710 30.396 -22.699 57.894 1.00100.22 C +ATOM 298 C GLU A 710 30.231 -23.433 59.229 1.00 98.25 C +ATOM 299 O GLU A 710 29.285 -24.211 59.404 1.00 95.41 O +ATOM 300 CB GLU A 710 31.632 -23.234 57.151 1.00114.07 C +ATOM 301 CG GLU A 710 31.685 -24.773 57.054 1.00118.28 C +ATOM 302 CD GLU A 710 32.772 -25.295 56.119 1.00120.00 C +ATOM 303 OE1 GLU A 710 32.411 -25.917 55.093 1.00118.41 O +ATOM 304 OE2 GLU A 710 33.978 -25.102 56.416 1.00116.49 O +ATOM 305 N GLY A 711 31.136 -23.172 60.164 1.00 95.50 N +ATOM 306 CA GLY A 711 31.072 -23.831 61.454 1.00 97.93 C +ATOM 307 C GLY A 711 29.738 -23.748 62.179 1.00102.52 C +ATOM 308 O GLY A 711 29.006 -24.742 62.257 1.00 98.79 O +ATOM 309 N GLU A 712 29.403 -22.545 62.649 1.00103.19 N +ATOM 310 CA GLU A 712 28.181 -22.286 63.417 1.00100.94 C +ATOM 311 C GLU A 712 26.840 -22.579 62.762 1.00 99.87 C +ATOM 312 O GLU A 712 26.761 -23.060 61.625 1.00101.77 O +ATOM 313 CB GLU A 712 28.167 -20.844 63.935 1.00104.15 C +ATOM 314 CG GLU A 712 29.306 -20.503 64.869 1.00106.45 C +ATOM 315 CD GLU A 712 30.641 -20.546 64.169 1.00 98.71 C +ATOM 316 OE1 GLU A 712 30.834 -19.763 63.218 1.00 91.79 O +ATOM 317 OE2 GLU A 712 31.487 -21.383 64.549 1.00118.28 O +ATOM 318 N LYS A 713 25.785 -22.300 63.524 1.00 93.08 N +ATOM 319 CA LYS A 713 24.415 -22.493 63.081 1.00 87.47 C +ATOM 320 C LYS A 713 23.717 -21.153 63.290 1.00 83.58 C +ATOM 321 O LYS A 713 22.860 -21.006 64.174 1.00 84.39 O +ATOM 322 CB LYS A 713 23.735 -23.601 63.899 1.00 92.63 C +ATOM 323 CG LYS A 713 22.389 -24.062 63.342 1.00 92.34 C +ATOM 324 CD LYS A 713 22.530 -24.637 61.931 1.00101.82 C +ATOM 325 CE LYS A 713 21.173 -24.861 61.270 1.00100.66 C +ATOM 326 NZ LYS A 713 20.439 -23.579 61.055 1.00 99.01 N +ATOM 327 N VAL A 714 24.136 -20.166 62.498 1.00 72.31 N +ATOM 328 CA VAL A 714 23.588 -18.814 62.567 1.00 64.14 C +ATOM 329 C VAL A 714 23.487 -18.202 61.172 1.00 59.62 C +ATOM 330 O VAL A 714 24.342 -18.437 60.317 1.00 62.40 O +ATOM 331 CB VAL A 714 24.491 -17.854 63.415 1.00 60.41 C +ATOM 332 CG1 VAL A 714 24.682 -18.366 64.832 1.00 42.26 C +ATOM 333 CG2 VAL A 714 25.840 -17.672 62.753 1.00 70.57 C +ATOM 334 N LYS A 715 22.429 -17.436 60.939 1.00 53.20 N +ATOM 335 CA LYS A 715 22.257 -16.754 59.662 1.00 56.88 C +ATOM 336 C LYS A 715 22.248 -15.265 59.979 1.00 52.12 C +ATOM 337 O LYS A 715 21.362 -14.786 60.671 1.00 55.66 O +ATOM 338 CB LYS A 715 20.963 -17.176 58.979 1.00 59.13 C +ATOM 339 CG LYS A 715 20.977 -18.618 58.545 1.00 70.74 C +ATOM 340 CD LYS A 715 19.929 -18.876 57.482 1.00 70.42 C +ATOM 341 CE LYS A 715 19.882 -20.345 57.096 1.00 64.16 C +ATOM 342 NZ LYS A 715 18.868 -20.569 56.035 1.00 73.90 N +ATOM 343 N ILE A 716 23.264 -14.553 59.499 1.00 49.01 N +ATOM 344 CA ILE A 716 23.427 -13.130 59.763 1.00 43.48 C +ATOM 345 C ILE A 716 23.045 -12.231 58.597 1.00 43.65 C +ATOM 346 O ILE A 716 23.736 -12.184 57.578 1.00 44.86 O +ATOM 347 CB ILE A 716 24.892 -12.832 60.184 1.00 46.06 C +ATOM 348 CG1 ILE A 716 25.302 -13.800 61.299 1.00 52.43 C +ATOM 349 CG2 ILE A 716 25.013 -11.389 60.712 1.00 42.87 C +ATOM 350 CD1 ILE A 716 26.775 -13.824 61.601 1.00 55.45 C +ATOM 351 N PRO A 717 21.963 -11.461 58.752 1.00 39.57 N +ATOM 352 CA PRO A 717 21.509 -10.555 57.687 1.00 37.70 C +ATOM 353 C PRO A 717 22.577 -9.489 57.449 1.00 40.97 C +ATOM 354 O PRO A 717 22.945 -8.754 58.365 1.00 49.37 O +ATOM 355 CB PRO A 717 20.231 -9.960 58.271 1.00 24.14 C +ATOM 356 CG PRO A 717 19.759 -11.009 59.229 1.00 42.85 C +ATOM 357 CD PRO A 717 21.038 -11.449 59.891 1.00 42.06 C +ATOM 358 N VAL A 718 23.067 -9.398 56.217 1.00 42.07 N +ATOM 359 CA VAL A 718 24.124 -8.446 55.875 1.00 40.31 C +ATOM 360 C VAL A 718 23.873 -7.627 54.603 1.00 45.06 C +ATOM 361 O VAL A 718 22.966 -7.918 53.821 1.00 47.27 O +ATOM 362 CB VAL A 718 25.467 -9.186 55.679 1.00 44.95 C +ATOM 363 CG1 VAL A 718 25.841 -9.940 56.936 1.00 55.08 C +ATOM 364 CG2 VAL A 718 25.366 -10.168 54.500 1.00 34.55 C +ATOM 365 N ALA A 719 24.670 -6.577 54.437 1.00 43.24 N +ATOM 366 CA ALA A 719 24.618 -5.715 53.268 1.00 47.68 C +ATOM 367 C ALA A 719 26.002 -5.863 52.645 1.00 53.15 C +ATOM 368 O ALA A 719 27.024 -5.858 53.349 1.00 52.60 O +ATOM 369 CB ALA A 719 24.371 -4.263 53.658 1.00 36.19 C +ATOM 370 N ILE A 720 26.019 -6.026 51.326 1.00 55.00 N +ATOM 371 CA ILE A 720 27.254 -6.215 50.570 1.00 51.36 C +ATOM 372 C ILE A 720 27.472 -5.053 49.592 1.00 50.84 C +ATOM 373 O ILE A 720 26.635 -4.793 48.730 1.00 44.07 O +ATOM 374 CB ILE A 720 27.164 -7.543 49.809 1.00 51.98 C +ATOM 375 CG1 ILE A 720 26.635 -8.615 50.754 1.00 45.10 C +ATOM 376 CG2 ILE A 720 28.518 -7.958 49.265 1.00 47.66 C +ATOM 377 CD1 ILE A 720 26.319 -9.897 50.086 1.00 45.86 C +ATOM 378 N LYS A 721 28.581 -4.340 49.744 1.00 46.92 N +ATOM 379 CA LYS A 721 28.881 -3.213 48.864 1.00 58.74 C +ATOM 380 C LYS A 721 30.122 -3.469 47.984 1.00 68.19 C +ATOM 381 O LYS A 721 31.195 -3.787 48.497 1.00 66.76 O +ATOM 382 CB LYS A 721 29.079 -1.966 49.720 1.00 50.56 C +ATOM 383 CG LYS A 721 29.406 -0.697 48.966 1.00 60.00 C +ATOM 384 CD LYS A 721 29.725 0.401 49.960 1.00 57.60 C +ATOM 385 CE LYS A 721 29.871 1.742 49.291 1.00 56.90 C +ATOM 386 NZ LYS A 721 30.122 2.791 50.314 1.00 79.32 N +ATOM 387 N GLU A 722 29.963 -3.329 46.666 1.00 78.88 N +ATOM 388 CA GLU A 722 31.054 -3.527 45.691 1.00 89.59 C +ATOM 389 C GLU A 722 30.942 -2.541 44.531 1.00 99.17 C +ATOM 390 O GLU A 722 29.935 -1.842 44.390 1.00100.93 O +ATOM 391 CB GLU A 722 31.025 -4.942 45.102 1.00 85.25 C +ATOM 392 CG GLU A 722 29.753 -5.252 44.317 1.00 93.73 C +ATOM 393 CD GLU A 722 29.906 -6.411 43.343 1.00107.08 C +ATOM 394 OE1 GLU A 722 30.087 -7.566 43.787 1.00108.14 O +ATOM 395 OE2 GLU A 722 29.827 -6.166 42.121 1.00114.47 O +ATOM 396 N LEU A 723 31.961 -2.528 43.673 1.00109.61 N +ATOM 397 CA LEU A 723 31.980 -1.644 42.502 1.00115.18 C +ATOM 398 C LEU A 723 31.444 -2.353 41.252 1.00116.14 C +ATOM 399 O LEU A 723 31.014 -3.508 41.318 1.00115.73 O +ATOM 400 CB LEU A 723 33.402 -1.147 42.236 1.00117.55 C +ATOM 401 CG LEU A 723 34.080 -0.347 43.351 1.00118.63 C +ATOM 402 CD1 LEU A 723 35.577 -0.251 43.073 1.00114.88 C +ATOM 403 CD2 LEU A 723 33.445 1.035 43.491 1.00 94.81 C +ATOM 404 N ARG A 724 31.470 -1.653 40.118 1.00117.88 N +ATOM 405 CA ARG A 724 30.997 -2.209 38.848 1.00118.87 C +ATOM 406 C ARG A 724 31.902 -3.370 38.402 1.00117.77 C +ATOM 407 O ARG A 724 33.056 -3.469 38.832 1.00116.51 O +ATOM 408 CB ARG A 724 30.944 -1.110 37.771 1.00117.03 C +ATOM 409 CG ARG A 724 30.270 -1.520 36.453 1.00120.00 C +ATOM 410 CD ARG A 724 28.782 -1.820 36.650 1.00120.00 C +ATOM 411 NE ARG A 724 28.180 -2.504 35.500 1.00120.00 N +ATOM 412 CZ ARG A 724 27.313 -1.948 34.656 1.00118.30 C +ATOM 413 NH1 ARG A 724 26.940 -0.684 34.813 1.00119.88 N +ATOM 414 NH2 ARG A 724 26.785 -2.672 33.675 1.00113.01 N +ATOM 415 N GLU A 725 31.367 -4.238 37.545 0.00118.05 N +ATOM 416 CA GLU A 725 32.083 -5.411 37.038 0.00118.88 C +ATOM 417 C GLU A 725 33.549 -5.195 36.652 0.00119.37 C +ATOM 418 O GLU A 725 34.411 -5.990 37.028 0.00119.89 O +ATOM 419 CB GLU A 725 31.310 -6.045 35.876 0.00118.16 C +ATOM 420 CG GLU A 725 30.993 -5.100 34.726 0.00113.14 C +ATOM 421 CD GLU A 725 30.112 -5.744 33.671 0.00116.04 C +ATOM 422 OE1 GLU A 725 28.932 -5.350 33.562 0.00115.61 O +ATOM 423 OE2 GLU A 725 30.598 -6.644 32.954 0.00110.87 O +ATOM 424 N ALA A 726 33.829 -4.131 35.903 1.00119.87 N +ATOM 425 CA ALA A 726 35.198 -3.828 35.494 1.00118.48 C +ATOM 426 C ALA A 726 35.989 -3.278 36.683 1.00118.95 C +ATOM 427 O ALA A 726 35.437 -2.589 37.549 1.00116.44 O +ATOM 428 CB ALA A 726 35.204 -2.832 34.341 1.00119.45 C +ATOM 429 N THR A 727 37.280 -3.601 36.724 1.00119.85 N +ATOM 430 CA THR A 727 38.153 -3.156 37.807 1.00119.78 C +ATOM 431 C THR A 727 38.641 -1.718 37.613 1.00120.00 C +ATOM 432 O THR A 727 39.152 -1.357 36.544 1.00119.35 O +ATOM 433 CB THR A 727 39.382 -4.091 37.970 1.00118.76 C +ATOM 434 OG1 THR A 727 38.940 -5.446 38.127 1.00111.10 O +ATOM 435 CG2 THR A 727 40.203 -3.688 39.202 1.00117.14 C +ATOM 436 N SER A 728 38.446 -0.898 38.645 1.00120.00 N +ATOM 437 CA SER A 728 38.878 0.497 38.624 1.00120.00 C +ATOM 438 C SER A 728 40.155 0.604 39.469 1.00120.00 C +ATOM 439 O SER A 728 40.294 -0.076 40.494 1.00119.72 O +ATOM 440 CB SER A 728 37.775 1.415 39.174 1.00120.00 C +ATOM 441 OG SER A 728 38.083 2.785 38.961 1.00112.66 O +ATOM 442 N PRO A 729 41.123 1.424 39.016 1.00120.00 N +ATOM 443 CA PRO A 729 42.419 1.659 39.676 1.00120.00 C +ATOM 444 C PRO A 729 42.347 2.277 41.074 1.00119.43 C +ATOM 445 O PRO A 729 42.668 1.626 42.071 1.00118.61 O +ATOM 446 CB PRO A 729 43.135 2.598 38.695 1.00120.00 C +ATOM 447 CG PRO A 729 42.535 2.225 37.361 1.00119.92 C +ATOM 448 CD PRO A 729 41.074 2.112 37.712 1.00120.00 C +ATOM 449 N LYS A 730 41.954 3.548 41.121 1.00120.00 N +ATOM 450 CA LYS A 730 41.840 4.313 42.362 1.00119.21 C +ATOM 451 C LYS A 730 40.632 3.936 43.225 1.00119.52 C +ATOM 452 O LYS A 730 40.668 4.098 44.446 1.00119.71 O +ATOM 453 CB LYS A 730 41.790 5.812 42.043 1.00115.30 C +ATOM 454 CG LYS A 730 40.654 6.196 41.102 0.00111.42 C +ATOM 455 CD LYS A 730 40.641 7.684 40.801 0.00112.24 C +ATOM 456 CE LYS A 730 39.494 8.038 39.867 0.00115.68 C +ATOM 457 NZ LYS A 730 39.456 9.492 39.551 0.00114.85 N +ATOM 458 N ALA A 731 39.562 3.457 42.593 1.00118.99 N +ATOM 459 CA ALA A 731 38.347 3.069 43.313 1.00115.58 C +ATOM 460 C ALA A 731 38.589 1.846 44.192 1.00112.61 C +ATOM 461 O ALA A 731 37.948 1.673 45.226 1.00111.65 O +ATOM 462 CB ALA A 731 37.215 2.804 42.333 1.00113.88 C +ATOM 463 N ASN A 732 39.530 1.011 43.771 1.00112.01 N +ATOM 464 CA ASN A 732 39.888 -0.194 44.504 1.00110.60 C +ATOM 465 C ASN A 732 40.576 0.162 45.817 1.00106.48 C +ATOM 466 O ASN A 732 40.358 -0.486 46.836 1.00105.64 O +ATOM 467 CB ASN A 732 40.809 -1.061 43.650 1.00118.92 C +ATOM 468 CG ASN A 732 41.126 -2.384 44.303 1.00120.00 C +ATOM 469 OD1 ASN A 732 40.402 -3.374 44.118 1.00118.83 O +ATOM 470 ND2 ASN A 732 42.214 -2.416 45.079 1.00116.78 N +ATOM 471 N LYS A 733 41.438 1.173 45.770 1.00103.25 N +ATOM 472 CA LYS A 733 42.141 1.636 46.958 1.00102.13 C +ATOM 473 C LYS A 733 41.124 2.239 47.918 1.00100.63 C +ATOM 474 O LYS A 733 41.157 1.973 49.118 1.00104.56 O +ATOM 475 CB LYS A 733 43.181 2.704 46.594 1.00 96.91 C +ATOM 476 CG LYS A 733 43.850 3.336 47.808 1.00110.43 C +ATOM 477 CD LYS A 733 44.779 4.473 47.439 1.00109.50 C +ATOM 478 CE LYS A 733 45.463 5.014 48.686 1.00119.19 C +ATOM 479 NZ LYS A 733 46.474 6.065 48.386 1.00120.00 N +ATOM 480 N GLU A 734 40.201 3.021 47.363 1.00 95.90 N +ATOM 481 CA GLU A 734 39.167 3.687 48.142 1.00 91.10 C +ATOM 482 C GLU A 734 38.256 2.750 48.944 1.00 84.46 C +ATOM 483 O GLU A 734 37.856 3.082 50.065 1.00 81.68 O +ATOM 484 CB GLU A 734 38.366 4.647 47.253 1.00 95.48 C +ATOM 485 CG GLU A 734 39.219 5.805 46.717 1.00102.59 C +ATOM 486 CD GLU A 734 38.412 6.909 46.039 1.00106.44 C +ATOM 487 OE1 GLU A 734 37.289 6.637 45.552 1.00114.11 O +ATOM 488 OE2 GLU A 734 38.913 8.058 45.989 1.00101.90 O +ATOM 489 N ILE A 735 37.938 1.580 48.396 1.00 76.67 N +ATOM 490 CA ILE A 735 37.106 0.646 49.143 1.00 70.69 C +ATOM 491 C ILE A 735 37.948 0.131 50.292 1.00 62.75 C +ATOM 492 O ILE A 735 37.466 -0.007 51.413 1.00 60.57 O +ATOM 493 CB ILE A 735 36.646 -0.578 48.329 1.00 71.12 C +ATOM 494 CG1 ILE A 735 35.780 -0.159 47.148 1.00 92.52 C +ATOM 495 CG2 ILE A 735 35.793 -1.478 49.207 1.00 71.12 C +ATOM 496 CD1 ILE A 735 35.185 -1.353 46.396 1.00 95.31 C +ATOM 497 N LEU A 736 39.214 -0.150 50.013 1.00 55.25 N +ATOM 498 CA LEU A 736 40.074 -0.653 51.061 1.00 50.87 C +ATOM 499 C LEU A 736 40.323 0.404 52.134 1.00 50.02 C +ATOM 500 O LEU A 736 40.451 0.062 53.305 1.00 55.00 O +ATOM 501 CB LEU A 736 41.371 -1.240 50.490 1.00 57.16 C +ATOM 502 CG LEU A 736 41.367 -2.704 49.997 1.00 63.08 C +ATOM 503 CD1 LEU A 736 40.552 -3.581 50.936 1.00 43.77 C +ATOM 504 CD2 LEU A 736 40.814 -2.819 48.598 1.00 67.56 C +ATOM 505 N ASP A 737 40.350 1.682 51.751 1.00 46.92 N +ATOM 506 CA ASP A 737 40.530 2.763 52.719 1.00 45.62 C +ATOM 507 C ASP A 737 39.318 2.787 53.626 1.00 51.02 C +ATOM 508 O ASP A 737 39.451 2.899 54.843 1.00 48.39 O +ATOM 509 CB ASP A 737 40.635 4.121 52.046 1.00 44.18 C +ATOM 510 CG ASP A 737 42.036 4.440 51.575 1.00 65.81 C +ATOM 511 OD1 ASP A 737 43.010 3.911 52.161 1.00 63.44 O +ATOM 512 OD2 ASP A 737 42.160 5.241 50.622 1.00 84.30 O +ATOM 513 N GLU A 738 38.142 2.655 53.013 1.00 49.34 N +ATOM 514 CA GLU A 738 36.880 2.649 53.726 1.00 47.77 C +ATOM 515 C GLU A 738 36.775 1.436 54.641 1.00 52.97 C +ATOM 516 O GLU A 738 36.191 1.524 55.732 1.00 60.99 O +ATOM 517 CB GLU A 738 35.726 2.679 52.736 1.00 50.26 C +ATOM 518 CG GLU A 738 34.346 2.698 53.361 1.00 59.40 C +ATOM 519 CD GLU A 738 33.235 2.863 52.335 1.00 58.37 C +ATOM 520 OE1 GLU A 738 33.541 3.249 51.188 1.00 72.29 O +ATOM 521 OE2 GLU A 738 32.053 2.620 52.672 1.00 76.77 O +ATOM 522 N ALA A 739 37.367 0.319 54.216 1.00 48.57 N +ATOM 523 CA ALA A 739 37.364 -0.918 55.013 1.00 42.69 C +ATOM 524 C ALA A 739 38.196 -0.701 56.255 1.00 40.88 C +ATOM 525 O ALA A 739 37.799 -1.071 57.347 1.00 46.18 O +ATOM 526 CB ALA A 739 37.934 -2.062 54.221 1.00 38.75 C +ATOM 527 N TYR A 740 39.340 -0.050 56.069 1.00 43.89 N +ATOM 528 CA TYR A 740 40.257 0.252 57.151 1.00 40.40 C +ATOM 529 C TYR A 740 39.600 1.058 58.274 1.00 43.21 C +ATOM 530 O TYR A 740 39.842 0.786 59.443 1.00 45.45 O +ATOM 531 CB TYR A 740 41.481 1.018 56.617 1.00 30.08 C +ATOM 532 CG TYR A 740 42.484 1.396 57.701 1.00 39.41 C +ATOM 533 CD1 TYR A 740 42.269 2.492 58.545 1.00 37.60 C +ATOM 534 CD2 TYR A 740 43.611 0.620 57.927 1.00 35.27 C +ATOM 535 CE1 TYR A 740 43.157 2.791 59.589 1.00 31.20 C +ATOM 536 CE2 TYR A 740 44.499 0.915 58.974 1.00 45.40 C +ATOM 537 CZ TYR A 740 44.262 1.996 59.792 1.00 40.96 C +ATOM 538 OH TYR A 740 45.143 2.279 60.799 1.00 51.29 O +ATOM 539 N VAL A 741 38.805 2.068 57.927 1.00 46.94 N +ATOM 540 CA VAL A 741 38.160 2.885 58.952 1.00 48.54 C +ATOM 541 C VAL A 741 37.012 2.132 59.585 1.00 45.15 C +ATOM 542 O VAL A 741 36.920 2.086 60.809 1.00 46.30 O +ATOM 543 CB VAL A 741 37.656 4.248 58.420 1.00 51.92 C +ATOM 544 CG1 VAL A 741 38.800 5.053 57.849 1.00 39.01 C +ATOM 545 CG2 VAL A 741 36.639 4.037 57.363 1.00 76.92 C +ATOM 546 N MET A 742 36.183 1.472 58.771 1.00 37.09 N +ATOM 547 CA MET A 742 35.058 0.730 59.338 1.00 42.02 C +ATOM 548 C MET A 742 35.466 -0.411 60.251 1.00 46.34 C +ATOM 549 O MET A 742 34.734 -0.768 61.170 1.00 61.43 O +ATOM 550 CB MET A 742 34.133 0.192 58.266 1.00 46.91 C +ATOM 551 CG MET A 742 33.397 1.229 57.479 1.00 49.54 C +ATOM 552 SD MET A 742 32.244 0.362 56.443 1.00 63.27 S +ATOM 553 CE MET A 742 31.080 -0.114 57.631 1.00 46.43 C +ATOM 554 N ALA A 743 36.621 -1.001 59.980 1.00 47.70 N +ATOM 555 CA ALA A 743 37.125 -2.096 60.787 1.00 43.52 C +ATOM 556 C ALA A 743 37.750 -1.558 62.066 1.00 36.10 C +ATOM 557 O ALA A 743 38.013 -2.300 62.995 1.00 43.42 O +ATOM 558 CB ALA A 743 38.155 -2.897 59.985 1.00 39.05 C +ATOM 559 N SER A 744 37.973 -0.256 62.115 1.00 39.86 N +ATOM 560 CA SER A 744 38.603 0.362 63.278 1.00 47.26 C +ATOM 561 C SER A 744 37.661 1.072 64.251 1.00 50.31 C +ATOM 562 O SER A 744 38.122 1.797 65.140 1.00 58.89 O +ATOM 563 CB SER A 744 39.663 1.352 62.804 1.00 46.68 C +ATOM 564 OG SER A 744 40.569 0.726 61.911 1.00 61.12 O +ATOM 565 N VAL A 745 36.356 0.900 64.068 1.00 46.30 N +ATOM 566 CA VAL A 745 35.376 1.538 64.945 1.00 44.52 C +ATOM 567 C VAL A 745 34.450 0.491 65.530 1.00 47.41 C +ATOM 568 O VAL A 745 33.999 -0.410 64.840 1.00 49.93 O +ATOM 569 CB VAL A 745 34.499 2.560 64.193 1.00 42.20 C +ATOM 570 CG1 VAL A 745 35.345 3.713 63.637 1.00 27.99 C +ATOM 571 CG2 VAL A 745 33.726 1.853 63.081 1.00 37.55 C +ATOM 572 N ASP A 746 34.159 0.623 66.811 1.00 45.95 N +ATOM 573 CA ASP A 746 33.276 -0.307 67.482 1.00 42.74 C +ATOM 574 C ASP A 746 32.422 0.512 68.475 1.00 43.17 C +ATOM 575 O ASP A 746 32.898 0.954 69.530 1.00 42.31 O +ATOM 576 CB ASP A 746 34.111 -1.401 68.178 1.00 29.82 C +ATOM 577 CG ASP A 746 33.245 -2.457 68.879 1.00 55.09 C +ATOM 578 OD1 ASP A 746 32.043 -2.581 68.564 1.00 52.73 O +ATOM 579 OD2 ASP A 746 33.768 -3.173 69.758 1.00 74.69 O +ATOM 580 N ASN A 747 31.189 0.794 68.063 1.00 35.56 N +ATOM 581 CA ASN A 747 30.245 1.557 68.871 1.00 36.25 C +ATOM 582 C ASN A 747 28.820 1.270 68.415 1.00 34.56 C +ATOM 583 O ASN A 747 28.582 1.014 67.244 1.00 39.61 O +ATOM 584 CB ASN A 747 30.552 3.054 68.774 1.00 40.50 C +ATOM 585 CG ASN A 747 29.631 3.897 69.632 1.00 47.30 C +ATOM 586 OD1 ASN A 747 28.535 4.272 69.206 1.00 39.04 O +ATOM 587 ND2 ASN A 747 30.063 4.185 70.858 1.00 36.78 N +ATOM 588 N PRO A 748 27.852 1.296 69.345 1.00 36.26 N +ATOM 589 CA PRO A 748 26.438 1.036 69.033 1.00 26.39 C +ATOM 590 C PRO A 748 25.799 2.004 68.052 1.00 29.08 C +ATOM 591 O PRO A 748 24.785 1.704 67.440 1.00 34.03 O +ATOM 592 CB PRO A 748 25.784 1.108 70.396 1.00 26.22 C +ATOM 593 CG PRO A 748 26.891 0.586 71.335 1.00 20.21 C +ATOM 594 CD PRO A 748 28.071 1.336 70.805 1.00 31.84 C +ATOM 595 N HIS A 749 26.424 3.148 67.858 1.00 36.86 N +ATOM 596 CA HIS A 749 25.886 4.143 66.949 1.00 40.75 C +ATOM 597 C HIS A 749 26.748 4.411 65.732 1.00 43.31 C +ATOM 598 O HIS A 749 26.611 5.439 65.049 1.00 42.41 O +ATOM 599 CB HIS A 749 25.546 5.391 67.740 1.00 39.93 C +ATOM 600 CG HIS A 749 24.555 5.110 68.819 1.00 49.23 C +ATOM 601 ND1 HIS A 749 23.249 4.765 68.545 1.00 41.45 N +ATOM 602 CD2 HIS A 749 24.713 4.955 70.153 1.00 33.26 C +ATOM 603 CE1 HIS A 749 22.650 4.397 69.664 1.00 46.00 C +ATOM 604 NE2 HIS A 749 23.517 4.502 70.655 1.00 34.86 N +ATOM 605 N VAL A 750 27.644 3.463 65.467 1.00 45.15 N +ATOM 606 CA VAL A 750 28.491 3.515 64.286 1.00 40.34 C +ATOM 607 C VAL A 750 28.358 2.176 63.567 1.00 35.42 C +ATOM 608 O VAL A 750 28.265 1.117 64.201 1.00 30.82 O +ATOM 609 CB VAL A 750 29.939 3.823 64.645 1.00 34.23 C +ATOM 610 CG1 VAL A 750 30.804 3.742 63.421 1.00 44.91 C +ATOM 611 CG2 VAL A 750 30.017 5.244 65.201 1.00 34.34 C +ATOM 612 N CYS A 751 28.271 2.223 62.244 0.50 35.58 N +ATOM 614 CA CYS A 751 28.168 0.990 61.469 0.50 42.09 C +ATOM 616 C CYS A 751 29.518 0.324 61.402 0.50 42.98 C +ATOM 618 O CYS A 751 30.528 0.968 61.135 0.50 51.40 O +ATOM 620 CB CYS A 751 27.653 1.255 60.060 0.50 32.54 C +ATOM 622 SG CYS A 751 25.899 1.515 60.033 0.50 33.14 S +ATOM 624 N ARG A 752 29.530 -0.967 61.673 1.00 48.20 N +ATOM 625 CA ARG A 752 30.785 -1.742 61.657 1.00 55.15 C +ATOM 626 C ARG A 752 30.913 -2.768 60.519 1.00 54.92 C +ATOM 627 O ARG A 752 29.924 -3.346 60.023 1.00 52.10 O +ATOM 628 CB ARG A 752 30.976 -2.431 63.014 1.00 73.03 C +ATOM 629 CG ARG A 752 32.335 -3.053 63.269 1.00 62.83 C +ATOM 630 CD ARG A 752 32.250 -3.889 64.539 1.00 74.46 C +ATOM 631 NE ARG A 752 33.423 -4.731 64.764 1.00 85.80 N +ATOM 632 CZ ARG A 752 34.644 -4.269 65.025 1.00100.40 C +ATOM 633 NH1 ARG A 752 34.862 -2.962 65.089 1.00 94.64 N +ATOM 634 NH2 ARG A 752 35.646 -5.116 65.241 1.00108.37 N +ATOM 635 N LEU A 753 32.156 -2.959 60.105 1.00 53.73 N +ATOM 636 CA LEU A 753 32.503 -3.877 59.045 1.00 45.35 C +ATOM 637 C LEU A 753 32.568 -5.290 59.601 1.00 45.62 C +ATOM 638 O LEU A 753 33.214 -5.520 60.617 1.00 48.14 O +ATOM 639 CB LEU A 753 33.875 -3.502 58.526 1.00 47.11 C +ATOM 640 CG LEU A 753 34.385 -4.207 57.280 1.00 60.05 C +ATOM 641 CD1 LEU A 753 33.907 -3.452 56.049 1.00 48.93 C +ATOM 642 CD2 LEU A 753 35.903 -4.223 57.324 1.00 59.98 C +ATOM 643 N LEU A 754 31.873 -6.228 58.969 1.00 45.61 N +ATOM 644 CA LEU A 754 31.927 -7.616 59.405 1.00 47.72 C +ATOM 645 C LEU A 754 33.143 -8.249 58.749 1.00 51.77 C +ATOM 646 O LEU A 754 33.798 -9.112 59.334 1.00 51.52 O +ATOM 647 CB LEU A 754 30.670 -8.368 59.006 1.00 41.87 C +ATOM 648 CG LEU A 754 29.466 -7.844 59.777 1.00 50.79 C +ATOM 649 CD1 LEU A 754 28.185 -8.363 59.159 1.00 46.72 C +ATOM 650 CD2 LEU A 754 29.585 -8.257 61.233 1.00 41.91 C +ATOM 651 N GLY A 755 33.474 -7.757 57.559 1.00 47.03 N +ATOM 652 CA GLY A 755 34.617 -8.276 56.839 1.00 53.28 C +ATOM 653 C GLY A 755 34.628 -7.921 55.365 1.00 48.72 C +ATOM 654 O GLY A 755 33.825 -7.121 54.895 1.00 48.41 O +ATOM 655 N ILE A 756 35.589 -8.478 54.643 1.00 47.20 N +ATOM 656 CA ILE A 756 35.681 -8.242 53.214 1.00 48.14 C +ATOM 657 C ILE A 756 35.803 -9.583 52.507 1.00 53.25 C +ATOM 658 O ILE A 756 36.169 -10.607 53.119 1.00 49.03 O +ATOM 659 CB ILE A 756 36.863 -7.303 52.836 1.00 51.35 C +ATOM 660 CG1 ILE A 756 38.199 -7.864 53.317 1.00 47.55 C +ATOM 661 CG2 ILE A 756 36.684 -5.931 53.466 1.00 45.34 C +ATOM 662 CD1 ILE A 756 39.389 -7.073 52.782 1.00 60.62 C +ATOM 663 N CYS A 757 35.383 -9.589 51.247 1.00 56.20 N +ATOM 664 CA CYS A 757 35.446 -10.779 50.407 1.00 60.93 C +ATOM 665 C CYS A 757 36.230 -10.371 49.152 1.00 60.14 C +ATOM 666 O CYS A 757 35.819 -9.471 48.415 1.00 52.96 O +ATOM 667 CB CYS A 757 34.028 -11.270 50.060 1.00 64.83 C +ATOM 668 SG CYS A 757 33.975 -12.858 49.158 1.00 73.09 S +ATOM 669 N LEU A 758 37.393 -10.986 48.958 1.00 60.02 N +ATOM 670 CA LEU A 758 38.247 -10.664 47.820 1.00 63.37 C +ATOM 671 C LEU A 758 37.824 -11.392 46.550 1.00 66.93 C +ATOM 672 O LEU A 758 38.251 -12.510 46.295 1.00 71.90 O +ATOM 673 CB LEU A 758 39.710 -10.959 48.162 1.00 41.64 C +ATOM 674 CG LEU A 758 40.290 -10.165 49.340 1.00 61.61 C +ATOM 675 CD1 LEU A 758 41.696 -10.655 49.616 1.00 67.38 C +ATOM 676 CD2 LEU A 758 40.294 -8.646 49.083 1.00 34.49 C +ATOM 677 N THR A 759 36.977 -10.744 45.761 1.00 72.06 N +ATOM 678 CA THR A 759 36.477 -11.320 44.519 1.00 83.08 C +ATOM 679 C THR A 759 37.213 -10.638 43.367 1.00 86.16 C +ATOM 680 O THR A 759 38.379 -10.283 43.507 1.00 94.75 O +ATOM 681 CB THR A 759 34.949 -11.080 44.387 1.00 90.69 C +ATOM 682 OG1 THR A 759 34.313 -11.358 45.640 1.00 85.09 O +ATOM 683 CG2 THR A 759 34.342 -12.005 43.325 1.00 98.46 C +ATOM 684 N SER A 760 36.553 -10.483 42.224 1.00 86.22 N +ATOM 685 CA SER A 760 37.153 -9.809 41.083 1.00 91.65 C +ATOM 686 C SER A 760 37.433 -8.400 41.602 1.00 95.98 C +ATOM 687 O SER A 760 38.503 -7.829 41.375 1.00 98.69 O +ATOM 688 CB SER A 760 36.148 -9.764 39.937 1.00 98.60 C +ATOM 689 OG SER A 760 35.479 -11.009 39.818 1.00102.77 O +ATOM 690 N THR A 761 36.442 -7.863 42.312 1.00100.97 N +ATOM 691 CA THR A 761 36.518 -6.554 42.960 1.00 96.36 C +ATOM 692 C THR A 761 36.211 -6.823 44.430 1.00 92.44 C +ATOM 693 O THR A 761 35.461 -7.754 44.768 1.00 91.58 O +ATOM 694 CB THR A 761 35.479 -5.533 42.415 1.00 95.81 C +ATOM 695 OG1 THR A 761 34.155 -6.078 42.515 1.00 99.68 O +ATOM 696 CG2 THR A 761 35.785 -5.165 40.963 1.00102.36 C +ATOM 697 N VAL A 762 36.817 -6.032 45.302 1.00 84.88 N +ATOM 698 CA VAL A 762 36.612 -6.190 46.729 1.00 82.79 C +ATOM 699 C VAL A 762 35.181 -5.820 47.150 1.00 76.73 C +ATOM 700 O VAL A 762 34.583 -4.896 46.603 1.00 81.53 O +ATOM 701 CB VAL A 762 37.641 -5.358 47.511 1.00 84.24 C +ATOM 702 CG1 VAL A 762 37.561 -3.908 47.085 1.00 83.27 C +ATOM 703 CG2 VAL A 762 37.428 -5.511 49.011 1.00 86.10 C +ATOM 704 N GLN A 763 34.627 -6.599 48.076 1.00 68.77 N +ATOM 705 CA GLN A 763 33.279 -6.385 48.599 1.00 61.32 C +ATOM 706 C GLN A 763 33.321 -6.106 50.101 1.00 52.68 C +ATOM 707 O GLN A 763 33.977 -6.826 50.851 1.00 49.42 O +ATOM 708 CB GLN A 763 32.401 -7.624 48.384 1.00 60.21 C +ATOM 709 CG GLN A 763 32.276 -8.114 46.959 1.00 66.70 C +ATOM 710 CD GLN A 763 31.331 -9.308 46.830 1.00 64.39 C +ATOM 711 OE1 GLN A 763 31.427 -10.288 47.577 1.00 69.45 O +ATOM 712 NE2 GLN A 763 30.409 -9.223 45.881 1.00 66.28 N +ATOM 713 N LEU A 764 32.649 -5.043 50.531 1.00 51.46 N +ATOM 714 CA LEU A 764 32.572 -4.721 51.952 1.00 48.10 C +ATOM 715 C LEU A 764 31.303 -5.397 52.473 1.00 48.08 C +ATOM 716 O LEU A 764 30.284 -5.395 51.782 1.00 49.33 O +ATOM 717 CB LEU A 764 32.460 -3.224 52.158 1.00 46.76 C +ATOM 718 CG LEU A 764 33.668 -2.358 51.827 1.00 69.78 C +ATOM 719 CD1 LEU A 764 33.274 -0.894 51.841 1.00 78.29 C +ATOM 720 CD2 LEU A 764 34.745 -2.600 52.834 1.00 72.54 C +ATOM 721 N ILE A 765 31.388 -6.041 53.642 1.00 44.49 N +ATOM 722 CA ILE A 765 30.234 -6.712 54.242 1.00 48.31 C +ATOM 723 C ILE A 765 29.925 -6.093 55.607 1.00 52.32 C +ATOM 724 O ILE A 765 30.805 -5.981 56.462 1.00 52.23 O +ATOM 725 CB ILE A 765 30.460 -8.247 54.415 1.00 52.95 C +ATOM 726 CG1 ILE A 765 30.676 -8.917 53.059 1.00 51.87 C +ATOM 727 CG2 ILE A 765 29.234 -8.904 55.027 1.00 47.03 C +ATOM 728 CD1 ILE A 765 32.075 -8.866 52.606 1.00 56.56 C +ATOM 729 N THR A 766 28.690 -5.637 55.789 1.00 44.63 N +ATOM 730 CA THR A 766 28.297 -5.044 57.053 1.00 44.23 C +ATOM 731 C THR A 766 26.947 -5.541 57.452 1.00 42.35 C +ATOM 732 O THR A 766 26.311 -6.242 56.692 1.00 41.20 O +ATOM 733 CB THR A 766 28.203 -3.507 57.003 1.00 38.85 C +ATOM 734 OG1 THR A 766 27.403 -3.109 55.889 1.00 44.72 O +ATOM 735 CG2 THR A 766 29.559 -2.884 56.910 1.00 58.58 C +ATOM 736 N GLN A 767 26.525 -5.165 58.659 1.00 41.76 N +ATOM 737 CA GLN A 767 25.224 -5.535 59.181 1.00 40.27 C +ATOM 738 C GLN A 767 24.127 -4.831 58.384 1.00 44.44 C +ATOM 739 O GLN A 767 24.253 -3.657 58.017 1.00 38.81 O +ATOM 740 CB GLN A 767 25.105 -5.121 60.639 1.00 31.22 C +ATOM 741 CG GLN A 767 23.684 -5.080 61.168 1.00 39.37 C +ATOM 742 CD GLN A 767 23.601 -4.560 62.595 1.00 48.51 C +ATOM 743 OE1 GLN A 767 24.134 -3.495 62.922 1.00 55.48 O +ATOM 744 NE2 GLN A 767 22.920 -5.303 63.446 1.00 42.62 N +ATOM 745 N LEU A 768 23.062 -5.574 58.100 1.00 43.01 N +ATOM 746 CA LEU A 768 21.930 -5.035 57.378 1.00 42.60 C +ATOM 747 C LEU A 768 21.127 -4.065 58.259 1.00 41.70 C +ATOM 748 O LEU A 768 20.777 -4.374 59.401 1.00 41.93 O +ATOM 749 CB LEU A 768 21.019 -6.172 56.932 1.00 38.39 C +ATOM 750 CG LEU A 768 19.813 -5.742 56.110 1.00 42.83 C +ATOM 751 CD1 LEU A 768 20.318 -5.188 54.806 1.00 35.06 C +ATOM 752 CD2 LEU A 768 18.862 -6.903 55.888 1.00 37.08 C +ATOM 753 N MET A 769 20.898 -2.866 57.744 1.00 45.02 N +ATOM 754 CA MET A 769 20.091 -1.872 58.436 1.00 41.73 C +ATOM 755 C MET A 769 18.783 -1.873 57.605 1.00 41.95 C +ATOM 756 O MET A 769 18.565 -1.027 56.748 1.00 32.59 O +ATOM 757 CB MET A 769 20.818 -0.533 58.411 1.00 40.44 C +ATOM 758 CG MET A 769 22.197 -0.579 59.047 1.00 36.98 C +ATOM 759 SD MET A 769 22.196 -1.163 60.774 1.00 44.95 S +ATOM 760 CE MET A 769 21.937 0.370 61.588 1.00 41.08 C +ATOM 761 N PRO A 770 17.864 -2.795 57.929 1.00 39.46 N +ATOM 762 CA PRO A 770 16.570 -3.027 57.284 1.00 46.88 C +ATOM 763 C PRO A 770 15.737 -1.836 56.847 1.00 50.74 C +ATOM 764 O PRO A 770 15.103 -1.888 55.798 1.00 54.51 O +ATOM 765 CB PRO A 770 15.805 -3.864 58.324 1.00 46.88 C +ATOM 766 CG PRO A 770 16.870 -4.471 59.171 1.00 37.04 C +ATOM 767 CD PRO A 770 17.843 -3.349 59.295 1.00 39.01 C +ATOM 768 N PHE A 771 15.718 -0.780 57.650 1.00 49.47 N +ATOM 769 CA PHE A 771 14.896 0.377 57.343 1.00 45.08 C +ATOM 770 C PHE A 771 15.564 1.455 56.499 1.00 49.13 C +ATOM 771 O PHE A 771 15.018 2.560 56.337 1.00 45.92 O +ATOM 772 CB PHE A 771 14.330 0.938 58.643 1.00 39.19 C +ATOM 773 CG PHE A 771 13.423 -0.022 59.350 1.00 54.15 C +ATOM 774 CD1 PHE A 771 13.932 -0.915 60.284 1.00 42.10 C +ATOM 775 CD2 PHE A 771 12.059 -0.069 59.047 1.00 49.19 C +ATOM 776 CE1 PHE A 771 13.101 -1.852 60.913 1.00 40.02 C +ATOM 777 CE2 PHE A 771 11.223 -0.993 59.663 1.00 48.79 C +ATOM 778 CZ PHE A 771 11.747 -1.888 60.601 1.00 45.29 C +ATOM 779 N GLY A 772 16.741 1.120 55.964 1.00 42.45 N +ATOM 780 CA GLY A 772 17.489 2.033 55.119 1.00 42.54 C +ATOM 781 C GLY A 772 17.961 3.315 55.768 1.00 43.91 C +ATOM 782 O GLY A 772 17.986 3.412 56.992 1.00 54.66 O +ATOM 783 N CYS A 773 18.316 4.305 54.947 1.00 45.01 N +ATOM 784 CA CYS A 773 18.810 5.587 55.443 1.00 48.25 C +ATOM 785 C CYS A 773 17.716 6.453 56.069 1.00 48.24 C +ATOM 786 O CYS A 773 16.572 6.447 55.616 1.00 53.93 O +ATOM 787 CB CYS A 773 19.566 6.358 54.350 1.00 49.39 C +ATOM 788 SG CYS A 773 18.542 7.150 53.121 1.00 64.70 S +ATOM 789 N LEU A 774 18.110 7.204 57.099 1.00 45.51 N +ATOM 790 CA LEU A 774 17.238 8.075 57.877 1.00 45.93 C +ATOM 791 C LEU A 774 16.503 9.156 57.090 1.00 42.62 C +ATOM 792 O LEU A 774 15.345 9.434 57.379 1.00 44.08 O +ATOM 793 CB LEU A 774 18.028 8.701 59.035 1.00 37.86 C +ATOM 794 CG LEU A 774 17.224 9.366 60.153 1.00 42.91 C +ATOM 795 CD1 LEU A 774 16.227 8.375 60.729 1.00 38.44 C +ATOM 796 CD2 LEU A 774 18.153 9.886 61.235 1.00 47.66 C +ATOM 797 N LEU A 775 17.179 9.768 56.121 1.00 44.71 N +ATOM 798 CA LEU A 775 16.583 10.797 55.273 1.00 45.97 C +ATOM 799 C LEU A 775 15.309 10.283 54.631 1.00 52.57 C +ATOM 800 O LEU A 775 14.226 10.821 54.880 1.00 59.37 O +ATOM 801 CB LEU A 775 17.543 11.226 54.166 1.00 41.57 C +ATOM 802 CG LEU A 775 17.033 12.336 53.239 1.00 59.61 C +ATOM 803 CD1 LEU A 775 16.790 13.618 54.043 1.00 51.15 C +ATOM 804 CD2 LEU A 775 18.051 12.595 52.119 1.00 44.66 C +ATOM 805 N ASP A 776 15.419 9.232 53.825 1.00 47.02 N +ATOM 806 CA ASP A 776 14.224 8.698 53.191 1.00 54.22 C +ATOM 807 C ASP A 776 13.247 8.165 54.195 1.00 51.83 C +ATOM 808 O ASP A 776 12.045 8.153 53.936 1.00 54.00 O +ATOM 809 CB ASP A 776 14.544 7.621 52.157 1.00 63.93 C +ATOM 810 CG ASP A 776 15.193 8.192 50.919 1.00 78.52 C +ATOM 811 OD1 ASP A 776 16.228 7.634 50.489 1.00 91.07 O +ATOM 812 OD2 ASP A 776 14.676 9.209 50.391 1.00 90.46 O +ATOM 813 N TYR A 777 13.746 7.736 55.349 1.00 47.56 N +ATOM 814 CA TYR A 777 12.849 7.220 56.374 1.00 51.27 C +ATOM 815 C TYR A 777 11.915 8.325 56.909 1.00 53.80 C +ATOM 816 O TYR A 777 10.698 8.130 56.987 1.00 51.44 O +ATOM 817 CB TYR A 777 13.631 6.552 57.508 1.00 52.40 C +ATOM 818 CG TYR A 777 12.740 5.855 58.502 1.00 47.33 C +ATOM 819 CD1 TYR A 777 12.351 4.540 58.306 1.00 42.51 C +ATOM 820 CD2 TYR A 777 12.245 6.533 59.620 1.00 50.30 C +ATOM 821 CE1 TYR A 777 11.483 3.907 59.195 1.00 47.64 C +ATOM 822 CE2 TYR A 777 11.380 5.917 60.513 1.00 40.37 C +ATOM 823 CZ TYR A 777 10.998 4.601 60.295 1.00 58.35 C +ATOM 824 OH TYR A 777 10.119 3.984 61.160 1.00 61.78 O +ATOM 825 N VAL A 778 12.463 9.497 57.227 1.00 50.37 N +ATOM 826 CA VAL A 778 11.612 10.569 57.729 1.00 57.80 C +ATOM 827 C VAL A 778 10.652 11.051 56.646 1.00 61.51 C +ATOM 828 O VAL A 778 9.542 11.486 56.945 1.00 63.01 O +ATOM 829 CB VAL A 778 12.399 11.767 58.330 1.00 44.85 C +ATOM 830 CG1 VAL A 778 13.212 11.319 59.516 1.00 36.50 C +ATOM 831 CG2 VAL A 778 13.268 12.433 57.293 1.00 31.46 C +ATOM 832 N ARG A 779 11.068 10.934 55.387 1.00 60.95 N +ATOM 833 CA ARG A 779 10.221 11.346 54.275 1.00 56.05 C +ATOM 834 C ARG A 779 8.988 10.449 54.107 1.00 56.04 C +ATOM 835 O ARG A 779 7.855 10.934 54.054 1.00 61.52 O +ATOM 836 CB ARG A 779 11.017 11.398 52.979 1.00 45.27 C +ATOM 837 CG ARG A 779 11.913 12.607 52.844 1.00 33.64 C +ATOM 838 CD ARG A 779 12.778 12.486 51.598 1.00 34.97 C +ATOM 839 NE ARG A 779 13.648 13.643 51.403 1.00 36.19 N +ATOM 840 CZ ARG A 779 14.596 13.716 50.468 1.00 55.14 C +ATOM 841 NH1 ARG A 779 14.788 12.685 49.647 1.00 56.28 N +ATOM 842 NH2 ARG A 779 15.356 14.814 50.349 1.00 34.22 N +ATOM 843 N GLU A 780 9.183 9.145 54.059 1.00 51.97 N +ATOM 844 CA GLU A 780 8.027 8.300 53.897 1.00 60.68 C +ATOM 845 C GLU A 780 7.336 7.921 55.198 1.00 62.37 C +ATOM 846 O GLU A 780 6.592 6.941 55.245 1.00 74.01 O +ATOM 847 CB GLU A 780 8.329 7.075 53.015 1.00 71.86 C +ATOM 848 CG GLU A 780 8.824 5.833 53.726 1.00 76.77 C +ATOM 849 CD GLU A 780 8.651 4.577 52.874 1.00104.17 C +ATOM 850 OE1 GLU A 780 9.176 4.549 51.735 1.00112.27 O +ATOM 851 OE2 GLU A 780 7.979 3.625 53.339 1.00100.28 O +ATOM 852 N HIS A 781 7.572 8.684 56.259 1.00 61.36 N +ATOM 853 CA HIS A 781 6.900 8.397 57.528 1.00 58.52 C +ATOM 854 C HIS A 781 6.506 9.666 58.306 1.00 57.06 C +ATOM 855 O HIS A 781 6.030 9.559 59.433 1.00 53.86 O +ATOM 856 CB HIS A 781 7.734 7.452 58.423 1.00 55.60 C +ATOM 857 CG HIS A 781 7.904 6.062 57.880 1.00 64.59 C +ATOM 858 ND1 HIS A 781 9.013 5.669 57.160 1.00 58.35 N +ATOM 859 CD2 HIS A 781 7.109 4.965 57.966 1.00 64.03 C +ATOM 860 CE1 HIS A 781 8.894 4.395 56.824 1.00 61.92 C +ATOM 861 NE2 HIS A 781 7.747 3.946 57.301 1.00 56.37 N +ATOM 862 N LYS A 782 6.663 10.848 57.690 1.00 55.91 N +ATOM 863 CA LYS A 782 6.326 12.144 58.320 1.00 63.44 C +ATOM 864 C LYS A 782 5.097 12.098 59.232 1.00 71.56 C +ATOM 865 O LYS A 782 5.121 12.598 60.358 1.00 82.57 O +ATOM 866 CB LYS A 782 6.010 13.241 57.285 1.00 64.38 C +ATOM 867 CG LYS A 782 6.653 13.152 55.915 1.00 84.37 C +ATOM 868 CD LYS A 782 5.941 14.098 54.933 1.00 86.64 C +ATOM 869 CE LYS A 782 6.654 14.195 53.573 1.00 92.68 C +ATOM 870 NZ LYS A 782 7.919 15.015 53.619 1.00 93.68 N +ATOM 871 N ASP A 783 4.011 11.529 58.717 1.00 70.30 N +ATOM 872 CA ASP A 783 2.746 11.453 59.441 1.00 73.87 C +ATOM 873 C ASP A 783 2.715 10.520 60.648 1.00 67.87 C +ATOM 874 O ASP A 783 1.674 10.372 61.287 1.00 74.14 O +ATOM 875 CB ASP A 783 1.604 11.092 58.472 1.00 82.36 C +ATOM 876 CG ASP A 783 1.507 12.049 57.278 1.00 81.42 C +ATOM 877 OD1 ASP A 783 1.768 13.263 57.440 1.00 86.89 O +ATOM 878 OD2 ASP A 783 1.167 11.582 56.168 1.00 86.70 O +ATOM 879 N ASN A 784 3.843 9.896 60.961 1.00 62.82 N +ATOM 880 CA ASN A 784 3.915 8.974 62.091 1.00 69.72 C +ATOM 881 C ASN A 784 5.193 9.144 62.910 1.00 71.25 C +ATOM 882 O ASN A 784 5.564 8.250 63.681 1.00 76.82 O +ATOM 883 CB ASN A 784 3.832 7.512 61.616 1.00 90.63 C +ATOM 884 CG ASN A 784 2.446 7.119 61.138 1.00107.35 C +ATOM 885 OD1 ASN A 784 1.608 6.669 61.926 1.00105.06 O +ATOM 886 ND2 ASN A 784 2.205 7.261 59.837 1.00103.68 N +ATOM 887 N ILE A 785 5.882 10.267 62.734 1.00 61.17 N +ATOM 888 CA ILE A 785 7.112 10.496 63.475 1.00 55.69 C +ATOM 889 C ILE A 785 6.895 11.507 64.590 1.00 53.27 C +ATOM 890 O ILE A 785 6.709 12.700 64.349 1.00 51.26 O +ATOM 891 CB ILE A 785 8.250 10.919 62.533 1.00 59.66 C +ATOM 892 CG1 ILE A 785 8.606 9.748 61.607 1.00 53.69 C +ATOM 893 CG2 ILE A 785 9.466 11.321 63.330 1.00 42.75 C +ATOM 894 CD1 ILE A 785 9.490 10.135 60.435 1.00 38.87 C +ATOM 895 N GLY A 786 6.879 11.000 65.816 1.00 52.36 N +ATOM 896 CA GLY A 786 6.673 11.848 66.973 1.00 48.87 C +ATOM 897 C GLY A 786 7.954 12.390 67.568 1.00 52.55 C +ATOM 898 O GLY A 786 9.018 11.785 67.435 1.00 57.72 O +ATOM 899 N SER A 787 7.820 13.493 68.300 1.00 49.41 N +ATOM 900 CA SER A 787 8.932 14.186 68.935 1.00 46.89 C +ATOM 901 C SER A 787 9.927 13.323 69.710 1.00 44.61 C +ATOM 902 O SER A 787 11.097 13.669 69.793 1.00 45.04 O +ATOM 903 CB SER A 787 8.397 15.290 69.840 1.00 42.00 C +ATOM 904 OG SER A 787 7.544 14.743 70.825 1.00 47.09 O +ATOM 905 N GLN A 788 9.465 12.223 70.295 1.00 38.92 N +ATOM 906 CA GLN A 788 10.360 11.363 71.045 1.00 47.50 C +ATOM 907 C GLN A 788 11.384 10.692 70.127 1.00 49.03 C +ATOM 908 O GLN A 788 12.556 10.538 70.488 1.00 50.47 O +ATOM 909 CB GLN A 788 9.579 10.305 71.798 1.00 35.97 C +ATOM 910 CG GLN A 788 10.434 9.463 72.716 1.00 41.45 C +ATOM 911 CD GLN A 788 11.013 10.269 73.861 1.00 66.83 C +ATOM 912 OE1 GLN A 788 10.393 10.386 74.922 1.00 81.93 O +ATOM 913 NE2 GLN A 788 12.207 10.833 73.656 1.00 64.85 N +ATOM 914 N TYR A 789 10.931 10.294 68.946 1.00 45.79 N +ATOM 915 CA TYR A 789 11.806 9.658 67.986 1.00 41.58 C +ATOM 916 C TYR A 789 12.807 10.654 67.428 1.00 41.47 C +ATOM 917 O TYR A 789 14.010 10.362 67.353 1.00 41.43 O +ATOM 918 CB TYR A 789 11.001 8.993 66.880 1.00 44.50 C +ATOM 919 CG TYR A 789 10.392 7.671 67.290 1.00 41.58 C +ATOM 920 CD1 TYR A 789 9.295 7.610 68.142 1.00 60.46 C +ATOM 921 CD2 TYR A 789 10.902 6.482 66.804 1.00 62.73 C +ATOM 922 CE1 TYR A 789 8.723 6.389 68.493 1.00 59.32 C +ATOM 923 CE2 TYR A 789 10.344 5.261 67.148 1.00 64.34 C +ATOM 924 CZ TYR A 789 9.259 5.218 67.989 1.00 68.15 C +ATOM 925 OH TYR A 789 8.732 3.989 68.321 1.00 79.92 O +ATOM 926 N LEU A 790 12.339 11.851 67.093 1.00 40.35 N +ATOM 927 CA LEU A 790 13.255 12.869 66.579 1.00 37.27 C +ATOM 928 C LEU A 790 14.393 13.182 67.555 1.00 36.86 C +ATOM 929 O LEU A 790 15.572 13.142 67.178 1.00 41.71 O +ATOM 930 CB LEU A 790 12.508 14.141 66.222 1.00 34.87 C +ATOM 931 CG LEU A 790 11.669 14.039 64.944 1.00 50.24 C +ATOM 932 CD1 LEU A 790 10.695 15.208 64.816 1.00 49.40 C +ATOM 933 CD2 LEU A 790 12.611 14.011 63.755 1.00 45.56 C +ATOM 934 N LEU A 791 14.047 13.426 68.818 1.00 35.56 N +ATOM 935 CA LEU A 791 15.044 13.755 69.839 1.00 37.69 C +ATOM 936 C LEU A 791 15.975 12.598 70.185 1.00 34.67 C +ATOM 937 O LEU A 791 17.150 12.831 70.435 1.00 40.14 O +ATOM 938 CB LEU A 791 14.382 14.340 71.091 1.00 39.36 C +ATOM 939 CG LEU A 791 13.677 15.661 70.770 1.00 36.13 C +ATOM 940 CD1 LEU A 791 12.700 16.007 71.870 1.00 41.31 C +ATOM 941 CD2 LEU A 791 14.679 16.797 70.527 1.00 37.25 C +ATOM 942 N ASN A 792 15.458 11.370 70.235 1.00 30.38 N +ATOM 943 CA ASN A 792 16.315 10.202 70.489 1.00 38.22 C +ATOM 944 C ASN A 792 17.323 10.028 69.332 1.00 38.88 C +ATOM 945 O ASN A 792 18.470 9.664 69.571 1.00 41.61 O +ATOM 946 CB ASN A 792 15.507 8.905 70.660 1.00 34.49 C +ATOM 947 CG ASN A 792 14.829 8.794 72.036 1.00 63.91 C +ATOM 948 OD1 ASN A 792 15.047 9.615 72.931 1.00 55.49 O +ATOM 949 ND2 ASN A 792 14.019 7.752 72.208 1.00 50.57 N +ATOM 950 N TRP A 793 16.917 10.300 68.087 1.00 33.17 N +ATOM 951 CA TRP A 793 17.867 10.174 66.978 1.00 33.22 C +ATOM 952 C TRP A 793 18.986 11.198 67.131 1.00 29.40 C +ATOM 953 O TRP A 793 20.143 10.866 66.921 1.00 40.35 O +ATOM 954 CB TRP A 793 17.196 10.306 65.604 1.00 28.42 C +ATOM 955 CG TRP A 793 16.246 9.195 65.314 1.00 28.39 C +ATOM 956 CD1 TRP A 793 16.295 7.929 65.818 1.00 24.44 C +ATOM 957 CD2 TRP A 793 15.072 9.253 64.485 1.00 21.75 C +ATOM 958 NE1 TRP A 793 15.217 7.187 65.357 1.00 27.89 N +ATOM 959 CE2 TRP A 793 14.459 7.976 64.533 1.00 22.72 C +ATOM 960 CE3 TRP A 793 14.482 10.252 63.709 1.00 26.78 C +ATOM 961 CZ2 TRP A 793 13.289 7.677 63.829 1.00 31.94 C +ATOM 962 CZ3 TRP A 793 13.309 9.954 63.005 1.00 26.47 C +ATOM 963 CH2 TRP A 793 12.732 8.678 63.070 1.00 24.30 C +ATOM 964 N CYS A 794 18.656 12.420 67.557 1.00 34.46 N +ATOM 965 CA CYS A 794 19.671 13.454 67.761 1.00 29.94 C +ATOM 966 C CYS A 794 20.667 13.036 68.849 1.00 36.44 C +ATOM 967 O CYS A 794 21.868 13.279 68.724 1.00 43.89 O +ATOM 968 CB CYS A 794 19.030 14.778 68.127 1.00 35.59 C +ATOM 969 SG CYS A 794 18.079 15.523 66.796 1.00 34.86 S +ATOM 970 N VAL A 795 20.174 12.370 69.888 1.00 33.82 N +ATOM 971 CA VAL A 795 21.039 11.899 70.968 1.00 36.82 C +ATOM 972 C VAL A 795 21.974 10.804 70.433 1.00 39.85 C +ATOM 973 O VAL A 795 23.185 10.868 70.626 1.00 36.93 O +ATOM 974 CB VAL A 795 20.207 11.329 72.173 1.00 32.68 C +ATOM 975 CG1 VAL A 795 21.099 10.583 73.129 1.00 22.10 C +ATOM 976 CG2 VAL A 795 19.544 12.458 72.936 1.00 31.09 C +ATOM 977 N GLN A 796 21.391 9.806 69.769 1.00 41.72 N +ATOM 978 CA GLN A 796 22.124 8.679 69.197 1.00 33.94 C +ATOM 979 C GLN A 796 23.180 9.109 68.195 1.00 41.14 C +ATOM 980 O GLN A 796 24.333 8.636 68.242 1.00 31.84 O +ATOM 981 CB GLN A 796 21.145 7.704 68.562 1.00 34.71 C +ATOM 982 CG GLN A 796 20.380 6.910 69.622 1.00 35.30 C +ATOM 983 CD GLN A 796 19.397 5.936 69.035 1.00 39.76 C +ATOM 984 OE1 GLN A 796 19.566 5.463 67.910 1.00 56.49 O +ATOM 985 NE2 GLN A 796 18.360 5.622 69.790 1.00 47.78 N +ATOM 986 N ILE A 797 22.804 10.025 67.302 1.00 33.81 N +ATOM 987 CA ILE A 797 23.754 10.501 66.317 1.00 34.05 C +ATOM 988 C ILE A 797 24.864 11.244 67.060 1.00 39.39 C +ATOM 989 O ILE A 797 26.021 11.106 66.709 1.00 41.02 O +ATOM 990 CB ILE A 797 23.096 11.422 65.272 1.00 37.63 C +ATOM 991 CG1 ILE A 797 22.082 10.634 64.450 1.00 22.87 C +ATOM 992 CG2 ILE A 797 24.174 12.076 64.368 1.00 19.73 C +ATOM 993 CD1 ILE A 797 21.257 11.506 63.506 1.00 33.35 C +ATOM 994 N ALA A 798 24.520 12.004 68.102 1.00 41.25 N +ATOM 995 CA ALA A 798 25.530 12.733 68.873 1.00 38.55 C +ATOM 996 C ALA A 798 26.474 11.784 69.623 1.00 41.17 C +ATOM 997 O ALA A 798 27.667 12.066 69.761 1.00 41.95 O +ATOM 998 CB ALA A 798 24.882 13.696 69.831 1.00 24.12 C +ATOM 999 N LYS A 799 25.945 10.662 70.099 1.00 36.30 N +ATOM 1000 CA LYS A 799 26.766 9.678 70.787 1.00 30.80 C +ATOM 1001 C LYS A 799 27.768 9.052 69.823 1.00 37.84 C +ATOM 1002 O LYS A 799 28.948 8.934 70.149 1.00 43.91 O +ATOM 1003 CB LYS A 799 25.908 8.577 71.371 1.00 23.13 C +ATOM 1004 CG LYS A 799 25.154 8.978 72.581 1.00 35.42 C +ATOM 1005 CD LYS A 799 24.384 7.804 73.169 1.00 25.21 C +ATOM 1006 CE LYS A 799 23.772 8.278 74.495 1.00 38.54 C +ATOM 1007 NZ LYS A 799 23.067 7.230 75.242 1.00 39.23 N +ATOM 1008 N GLY A 800 27.280 8.631 68.650 1.00 39.67 N +ATOM 1009 CA GLY A 800 28.136 8.037 67.637 1.00 24.71 C +ATOM 1010 C GLY A 800 29.265 8.986 67.264 1.00 43.88 C +ATOM 1011 O GLY A 800 30.439 8.592 67.210 1.00 48.37 O +ATOM 1012 N MET A 801 28.920 10.253 67.061 1.00 37.65 N +ATOM 1013 CA MET A 801 29.900 11.252 66.684 1.00 40.81 C +ATOM 1014 C MET A 801 30.933 11.512 67.781 1.00 40.95 C +ATOM 1015 O MET A 801 32.118 11.707 67.483 1.00 35.77 O +ATOM 1016 CB MET A 801 29.216 12.558 66.277 1.00 28.88 C +ATOM 1017 CG MET A 801 28.439 12.450 65.002 1.00 43.04 C +ATOM 1018 SD MET A 801 29.361 11.787 63.564 1.00 39.80 S +ATOM 1019 CE MET A 801 30.593 13.030 63.460 1.00 26.65 C +ATOM 1020 N ASN A 802 30.488 11.546 69.039 1.00 41.67 N +ATOM 1021 CA ASN A 802 31.397 11.781 70.168 1.00 38.89 C +ATOM 1022 C ASN A 802 32.385 10.623 70.197 1.00 38.51 C +ATOM 1023 O ASN A 802 33.570 10.831 70.432 1.00 36.70 O +ATOM 1024 CB ASN A 802 30.634 11.867 71.498 1.00 31.21 C +ATOM 1025 CG ASN A 802 31.562 11.946 72.722 1.00 38.28 C +ATOM 1026 OD1 ASN A 802 32.309 12.913 72.899 1.00 48.15 O +ATOM 1027 ND2 ASN A 802 31.501 10.932 73.575 1.00 30.97 N +ATOM 1028 N TYR A 803 31.896 9.421 69.888 1.00 39.61 N +ATOM 1029 CA TYR A 803 32.737 8.235 69.849 1.00 40.41 C +ATOM 1030 C TYR A 803 33.800 8.433 68.778 1.00 43.10 C +ATOM 1031 O TYR A 803 34.993 8.283 69.055 1.00 40.86 O +ATOM 1032 CB TYR A 803 31.924 6.976 69.556 1.00 38.80 C +ATOM 1033 CG TYR A 803 32.803 5.768 69.290 1.00 51.05 C +ATOM 1034 CD1 TYR A 803 33.389 5.058 70.341 1.00 40.82 C +ATOM 1035 CD2 TYR A 803 33.097 5.372 67.984 1.00 41.58 C +ATOM 1036 CE1 TYR A 803 34.247 3.989 70.098 1.00 33.20 C +ATOM 1037 CE2 TYR A 803 33.955 4.304 67.727 1.00 43.12 C +ATOM 1038 CZ TYR A 803 34.524 3.618 68.781 1.00 51.70 C +ATOM 1039 OH TYR A 803 35.357 2.563 68.503 1.00 52.98 O +ATOM 1040 N LEU A 804 33.367 8.790 67.569 1.00 36.41 N +ATOM 1041 CA LEU A 804 34.305 9.033 66.481 1.00 37.21 C +ATOM 1042 C LEU A 804 35.352 10.039 66.903 1.00 42.76 C +ATOM 1043 O LEU A 804 36.517 9.849 66.610 1.00 48.28 O +ATOM 1044 CB LEU A 804 33.600 9.520 65.210 1.00 26.16 C +ATOM 1045 CG LEU A 804 32.777 8.438 64.508 1.00 32.34 C +ATOM 1046 CD1 LEU A 804 32.304 8.975 63.201 1.00 33.22 C +ATOM 1047 CD2 LEU A 804 33.613 7.173 64.286 1.00 22.83 C +ATOM 1048 N GLU A 805 34.949 11.078 67.637 1.00 48.63 N +ATOM 1049 CA GLU A 805 35.894 12.103 68.091 1.00 45.78 C +ATOM 1050 C GLU A 805 36.916 11.506 69.060 1.00 46.23 C +ATOM 1051 O GLU A 805 38.102 11.821 69.002 1.00 49.92 O +ATOM 1052 CB GLU A 805 35.173 13.282 68.739 1.00 38.63 C +ATOM 1053 CG GLU A 805 36.136 14.387 69.171 1.00 48.99 C +ATOM 1054 CD GLU A 805 35.468 15.702 69.557 1.00 53.77 C +ATOM 1055 OE1 GLU A 805 34.248 15.865 69.349 1.00 61.76 O +ATOM 1056 OE2 GLU A 805 36.182 16.592 70.064 1.00 69.17 O +ATOM 1057 N ASP A 806 36.450 10.633 69.940 1.00 43.87 N +ATOM 1058 CA ASP A 806 37.326 9.969 70.882 1.00 42.71 C +ATOM 1059 C ASP A 806 38.347 9.122 70.109 1.00 47.19 C +ATOM 1060 O ASP A 806 39.509 9.032 70.486 1.00 48.32 O +ATOM 1061 CB ASP A 806 36.504 9.064 71.805 1.00 45.74 C +ATOM 1062 CG ASP A 806 35.943 9.801 73.009 1.00 55.06 C +ATOM 1063 OD1 ASP A 806 36.425 10.915 73.305 1.00 65.72 O +ATOM 1064 OD2 ASP A 806 35.035 9.255 73.675 1.00 59.34 O +ATOM 1065 N ARG A 807 37.915 8.556 68.990 1.00 45.21 N +ATOM 1066 CA ARG A 807 38.774 7.703 68.186 1.00 47.26 C +ATOM 1067 C ARG A 807 39.634 8.571 67.281 1.00 50.53 C +ATOM 1068 O ARG A 807 40.458 8.074 66.523 1.00 56.70 O +ATOM 1069 CB ARG A 807 37.890 6.740 67.376 1.00 36.57 C +ATOM 1070 CG ARG A 807 38.601 5.639 66.634 1.00 74.03 C +ATOM 1071 CD ARG A 807 39.130 4.547 67.552 1.00 85.23 C +ATOM 1072 NE ARG A 807 39.844 3.522 66.792 1.00 80.58 N +ATOM 1073 CZ ARG A 807 40.957 3.740 66.088 1.00 88.96 C +ATOM 1074 NH1 ARG A 807 41.502 4.948 66.033 1.00 71.64 N +ATOM 1075 NH2 ARG A 807 41.550 2.737 65.459 1.00 89.67 N +ATOM 1076 N ARG A 808 39.467 9.882 67.414 1.00 48.61 N +ATOM 1077 CA ARG A 808 40.186 10.860 66.604 1.00 47.56 C +ATOM 1078 C ARG A 808 39.818 10.788 65.131 1.00 45.27 C +ATOM 1079 O ARG A 808 40.637 11.061 64.266 1.00 50.55 O +ATOM 1080 CB ARG A 808 41.702 10.729 66.782 1.00 52.89 C +ATOM 1081 CG ARG A 808 42.196 11.179 68.144 1.00 69.77 C +ATOM 1082 CD ARG A 808 43.713 11.261 68.220 1.00 69.15 C +ATOM 1083 NE ARG A 808 44.099 11.842 69.500 1.00 94.06 N +ATOM 1084 CZ ARG A 808 44.409 13.122 69.683 1.00100.61 C +ATOM 1085 NH1 ARG A 808 44.399 13.965 68.655 1.00 92.39 N +ATOM 1086 NH2 ARG A 808 44.662 13.571 70.908 1.00105.11 N +ATOM 1087 N LEU A 809 38.565 10.467 64.849 1.00 43.95 N +ATOM 1088 CA LEU A 809 38.110 10.376 63.473 1.00 45.44 C +ATOM 1089 C LEU A 809 37.174 11.523 63.054 1.00 37.65 C +ATOM 1090 O LEU A 809 36.206 11.803 63.733 1.00 50.68 O +ATOM 1091 CB LEU A 809 37.406 9.049 63.268 1.00 43.62 C +ATOM 1092 CG LEU A 809 37.172 8.774 61.796 1.00 61.18 C +ATOM 1093 CD1 LEU A 809 38.510 8.410 61.181 1.00 79.13 C +ATOM 1094 CD2 LEU A 809 36.186 7.647 61.617 1.00 79.36 C +ATOM 1095 N VAL A 810 37.473 12.166 61.933 1.00 33.61 N +ATOM 1096 CA VAL A 810 36.674 13.254 61.405 1.00 33.29 C +ATOM 1097 C VAL A 810 35.856 12.732 60.204 1.00 43.06 C +ATOM 1098 O VAL A 810 36.368 12.615 59.105 1.00 60.59 O +ATOM 1099 CB VAL A 810 37.598 14.456 61.002 1.00 44.36 C +ATOM 1100 CG1 VAL A 810 36.851 15.494 60.205 1.00 33.29 C +ATOM 1101 CG2 VAL A 810 38.180 15.114 62.237 1.00 32.62 C +ATOM 1102 N HIS A 811 34.667 12.326 60.533 1.00 44.15 N +ATOM 1103 CA HIS A 811 33.711 11.967 59.538 1.00 42.88 C +ATOM 1104 C HIS A 811 33.869 12.518 58.168 1.00 50.87 C +ATOM 1105 O HIS A 811 34.642 11.883 57.384 1.00 79.26 O +ATOM 1106 CB HIS A 811 32.399 11.429 59.969 1.00 29.72 C +ATOM 1107 CG HIS A 811 31.482 10.742 59.051 1.00 26.61 C +ATOM 1108 ND1 HIS A 811 30.777 11.308 58.034 1.00 26.25 N +ATOM 1109 CD2 HIS A 811 31.041 9.439 59.073 1.00 26.55 C +ATOM 1110 CE1 HIS A 811 30.038 10.434 57.399 1.00 25.30 C +ATOM 1111 NE2 HIS A 811 30.158 9.279 58.040 1.00 29.81 N +ATOM 1112 N ARG A 812 33.654 13.795 57.914 1.00 43.22 N +ATOM 1113 CA ARG A 812 33.687 14.489 56.673 1.00 40.79 C +ATOM 1114 C ARG A 812 32.524 14.338 55.738 1.00 38.63 C +ATOM 1115 O ARG A 812 32.283 15.152 54.804 1.00 39.36 O +ATOM 1116 CB ARG A 812 34.999 14.790 56.040 1.00 48.30 C +ATOM 1117 CG ARG A 812 36.186 15.234 56.822 1.00 46.56 C +ATOM 1118 CD ARG A 812 37.458 15.150 56.006 1.00 59.48 C +ATOM 1119 NE ARG A 812 37.521 15.981 54.832 1.00 53.74 N +ATOM 1120 CZ ARG A 812 37.711 15.608 53.579 1.00 68.23 C +ATOM 1121 NH1 ARG A 812 37.825 14.340 53.240 1.00 50.67 N +ATOM 1122 NH2 ARG A 812 37.776 16.537 52.627 1.00 64.39 N +ATOM 1123 N ASP A 813 31.466 13.574 56.067 1.00 33.31 N +ATOM 1124 CA ASP A 813 30.284 13.508 55.232 1.00 36.43 C +ATOM 1125 C ASP A 813 29.051 13.099 56.051 1.00 44.24 C +ATOM 1126 O ASP A 813 28.286 12.201 55.672 1.00 38.40 O +ATOM 1127 CB ASP A 813 30.529 12.559 54.046 1.00 33.59 C +ATOM 1128 CG ASP A 813 29.416 12.603 53.004 1.00 46.44 C +ATOM 1129 OD1 ASP A 813 28.721 13.633 52.893 1.00 58.19 O +ATOM 1130 OD2 ASP A 813 29.230 11.599 52.290 1.00 53.78 O +ATOM 1131 N LEU A 814 28.860 13.785 57.173 1.00 44.31 N +ATOM 1132 CA LEU A 814 27.734 13.515 58.055 1.00 38.77 C +ATOM 1133 C LEU A 814 26.515 14.207 57.486 1.00 36.03 C +ATOM 1134 O LEU A 814 26.532 15.412 57.294 1.00 27.43 O +ATOM 1135 CB LEU A 814 28.015 14.060 59.462 1.00 47.33 C +ATOM 1136 CG LEU A 814 26.903 13.902 60.512 1.00 47.51 C +ATOM 1137 CD1 LEU A 814 26.356 12.463 60.541 1.00 36.48 C +ATOM 1138 CD2 LEU A 814 27.450 14.300 61.868 1.00 36.58 C +ATOM 1139 N ALA A 815 25.433 13.454 57.320 1.00 31.91 N +ATOM 1140 CA ALA A 815 24.198 13.990 56.774 1.00 30.48 C +ATOM 1141 C ALA A 815 23.151 12.900 56.943 1.00 38.98 C +ATOM 1142 O ALA A 815 23.513 11.738 57.146 1.00 39.49 O +ATOM 1143 CB ALA A 815 24.393 14.318 55.326 1.00 26.08 C +ATOM 1144 N ALA A 816 21.864 13.254 56.880 1.00 36.62 N +ATOM 1145 CA ALA A 816 20.812 12.244 57.062 1.00 36.89 C +ATOM 1146 C ALA A 816 20.942 11.013 56.161 1.00 34.00 C +ATOM 1147 O ALA A 816 20.623 9.898 56.579 1.00 45.11 O +ATOM 1148 CB ALA A 816 19.402 12.875 56.927 1.00 29.81 C +ATOM 1149 N ARG A 817 21.429 11.206 54.935 1.00 45.25 N +ATOM 1150 CA ARG A 817 21.578 10.086 53.999 1.00 48.10 C +ATOM 1151 C ARG A 817 22.586 9.048 54.494 1.00 44.86 C +ATOM 1152 O ARG A 817 22.506 7.886 54.116 1.00 47.75 O +ATOM 1153 CB ARG A 817 21.986 10.579 52.598 1.00 34.72 C +ATOM 1154 CG ARG A 817 23.366 11.192 52.520 1.00 44.13 C +ATOM 1155 CD ARG A 817 23.628 11.823 51.138 1.00 41.71 C +ATOM 1156 NE ARG A 817 24.198 13.163 51.290 1.00 44.49 N +ATOM 1157 CZ ARG A 817 25.471 13.403 51.581 1.00 57.10 C +ATOM 1158 NH1 ARG A 817 26.327 12.396 51.723 1.00 70.85 N +ATOM 1159 NH2 ARG A 817 25.861 14.638 51.848 1.00 48.19 N +ATOM 1160 N ASN A 818 23.484 9.475 55.379 1.00 38.66 N +ATOM 1161 CA ASN A 818 24.535 8.632 55.917 1.00 40.52 C +ATOM 1162 C ASN A 818 24.264 8.145 57.349 1.00 43.40 C +ATOM 1163 O ASN A 818 25.191 7.939 58.145 1.00 41.83 O +ATOM 1164 CB ASN A 818 25.885 9.370 55.840 1.00 29.76 C +ATOM 1165 CG ASN A 818 26.331 9.642 54.406 1.00 40.76 C +ATOM 1166 OD1 ASN A 818 25.942 8.931 53.475 1.00 41.82 O +ATOM 1167 ND2 ASN A 818 27.163 10.679 54.223 1.00 29.10 N +ATOM 1168 N VAL A 819 22.992 8.022 57.696 1.00 33.68 N +ATOM 1169 CA VAL A 819 22.628 7.511 59.007 1.00 36.69 C +ATOM 1170 C VAL A 819 21.658 6.416 58.630 1.00 42.20 C +ATOM 1171 O VAL A 819 20.719 6.665 57.867 1.00 39.63 O +ATOM 1172 CB VAL A 819 21.939 8.582 59.912 1.00 39.03 C +ATOM 1173 CG1 VAL A 819 21.390 7.942 61.180 1.00 32.60 C +ATOM 1174 CG2 VAL A 819 22.929 9.666 60.302 1.00 31.20 C +ATOM 1175 N LEU A 820 21.942 5.194 59.079 1.00 38.89 N +ATOM 1176 CA LEU A 820 21.098 4.056 58.748 1.00 40.83 C +ATOM 1177 C LEU A 820 20.188 3.713 59.905 1.00 42.46 C +ATOM 1178 O LEU A 820 20.485 4.047 61.049 1.00 41.65 O +ATOM 1179 CB LEU A 820 21.959 2.858 58.309 1.00 47.49 C +ATOM 1180 CG LEU A 820 22.793 3.129 57.035 1.00 42.68 C +ATOM 1181 CD1 LEU A 820 23.654 1.948 56.676 1.00 44.67 C +ATOM 1182 CD2 LEU A 820 21.887 3.463 55.869 1.00 30.23 C +ATOM 1183 N VAL A 821 19.067 3.070 59.598 1.00 36.86 N +ATOM 1184 CA VAL A 821 18.083 2.707 60.604 1.00 32.03 C +ATOM 1185 C VAL A 821 18.030 1.187 60.862 1.00 36.99 C +ATOM 1186 O VAL A 821 17.669 0.411 59.974 1.00 41.63 O +ATOM 1187 CB VAL A 821 16.683 3.201 60.156 1.00 42.85 C +ATOM 1188 CG1 VAL A 821 15.654 2.955 61.246 1.00 29.15 C +ATOM 1189 CG2 VAL A 821 16.729 4.678 59.763 1.00 25.63 C +ATOM 1190 N LYS A 822 18.441 0.753 62.051 1.00 34.10 N +ATOM 1191 CA LYS A 822 18.403 -0.678 62.395 1.00 43.02 C +ATOM 1192 C LYS A 822 16.955 -1.007 62.747 1.00 41.79 C +ATOM 1193 O LYS A 822 16.413 -2.027 62.320 1.00 40.06 O +ATOM 1194 CB LYS A 822 19.320 -1.002 63.590 1.00 43.66 C +ATOM 1195 CG LYS A 822 18.994 -2.347 64.244 1.00 36.78 C +ATOM 1196 CD LYS A 822 20.245 -3.112 64.610 1.00 43.51 C +ATOM 1197 CE LYS A 822 20.591 -2.972 66.057 1.00 47.74 C +ATOM 1198 NZ LYS A 822 20.226 -4.214 66.760 1.00 52.69 N +ATOM 1199 N THR A 823 16.376 -0.104 63.539 1.00 45.11 N +ATOM 1200 CA THR A 823 14.993 -0.112 64.008 1.00 49.31 C +ATOM 1201 C THR A 823 14.647 1.369 64.185 1.00 50.51 C +ATOM 1202 O THR A 823 15.542 2.210 64.313 1.00 48.71 O +ATOM 1203 CB THR A 823 14.831 -0.764 65.402 1.00 47.80 C +ATOM 1204 OG1 THR A 823 15.463 0.050 66.393 1.00 60.85 O +ATOM 1205 CG2 THR A 823 15.433 -2.153 65.432 1.00 43.68 C +ATOM 1206 N PRO A 824 13.350 1.711 64.200 1.00 51.63 N +ATOM 1207 CA PRO A 824 12.948 3.112 64.373 1.00 48.88 C +ATOM 1208 C PRO A 824 13.548 3.725 65.654 1.00 47.85 C +ATOM 1209 O PRO A 824 13.749 4.939 65.732 1.00 51.00 O +ATOM 1210 CB PRO A 824 11.430 3.010 64.443 1.00 52.73 C +ATOM 1211 CG PRO A 824 11.149 1.840 63.524 1.00 57.21 C +ATOM 1212 CD PRO A 824 12.176 0.847 63.993 1.00 48.93 C +ATOM 1213 N GLN A 825 13.867 2.877 66.631 1.00 38.49 N +ATOM 1214 CA GLN A 825 14.466 3.330 67.877 1.00 45.07 C +ATOM 1215 C GLN A 825 16.005 3.176 67.972 1.00 48.24 C +ATOM 1216 O GLN A 825 16.610 3.470 69.008 1.00 48.28 O +ATOM 1217 CB GLN A 825 13.778 2.678 69.096 1.00 42.30 C +ATOM 1218 CG GLN A 825 13.343 1.226 68.957 1.00 66.86 C +ATOM 1219 CD GLN A 825 11.994 1.054 68.244 1.00 70.98 C +ATOM 1220 OE1 GLN A 825 11.879 0.264 67.315 1.00 69.95 O +ATOM 1221 NE2 GLN A 825 10.972 1.778 68.699 1.00 76.17 N +ATOM 1222 N HIS A 826 16.651 2.801 66.876 1.00 38.77 N +ATOM 1223 CA HIS A 826 18.096 2.613 66.912 1.00 42.02 C +ATOM 1224 C HIS A 826 18.764 2.910 65.560 1.00 39.66 C +ATOM 1225 O HIS A 826 18.636 2.128 64.615 1.00 42.04 O +ATOM 1226 CB HIS A 826 18.406 1.172 67.368 1.00 23.62 C +ATOM 1227 CG HIS A 826 19.854 0.918 67.659 1.00 37.86 C +ATOM 1228 ND1 HIS A 826 20.308 -0.253 68.226 1.00 39.94 N +ATOM 1229 CD2 HIS A 826 20.956 1.690 67.474 1.00 39.90 C +ATOM 1230 CE1 HIS A 826 21.619 -0.195 68.380 1.00 36.12 C +ATOM 1231 NE2 HIS A 826 22.035 0.976 67.932 1.00 38.38 N +ATOM 1232 N VAL A 827 19.464 4.037 65.472 1.00 32.91 N +ATOM 1233 CA VAL A 827 20.161 4.417 64.239 1.00 35.49 C +ATOM 1234 C VAL A 827 21.686 4.429 64.440 1.00 40.79 C +ATOM 1235 O VAL A 827 22.166 4.458 65.582 1.00 38.18 O +ATOM 1236 CB VAL A 827 19.711 5.805 63.711 1.00 34.84 C +ATOM 1237 CG1 VAL A 827 18.201 5.828 63.522 1.00 44.64 C +ATOM 1238 CG2 VAL A 827 20.159 6.925 64.657 1.00 24.65 C +ATOM 1239 N LYS A 828 22.431 4.401 63.327 1.00 43.74 N +ATOM 1240 CA LYS A 828 23.905 4.400 63.329 1.00 36.35 C +ATOM 1241 C LYS A 828 24.485 5.185 62.164 1.00 35.34 C +ATOM 1242 O LYS A 828 23.919 5.220 61.070 1.00 43.44 O +ATOM 1243 CB LYS A 828 24.458 2.980 63.219 1.00 42.12 C +ATOM 1244 CG LYS A 828 23.916 1.974 64.210 1.00 47.39 C +ATOM 1245 CD LYS A 828 24.681 0.680 64.073 1.00 48.36 C +ATOM 1246 CE LYS A 828 23.978 -0.468 64.761 1.00 34.76 C +ATOM 1247 NZ LYS A 828 24.835 -1.702 64.709 1.00 40.58 N +ATOM 1248 N ILE A 829 25.655 5.762 62.387 1.00 30.08 N +ATOM 1249 CA ILE A 829 26.341 6.538 61.360 1.00 38.70 C +ATOM 1250 C ILE A 829 27.096 5.598 60.396 1.00 41.13 C +ATOM 1251 O ILE A 829 27.615 4.564 60.805 1.00 46.09 O +ATOM 1252 CB ILE A 829 27.335 7.502 62.007 1.00 38.85 C +ATOM 1253 CG1 ILE A 829 26.610 8.449 62.960 1.00 38.83 C +ATOM 1254 CG2 ILE A 829 28.042 8.301 60.959 1.00 34.04 C +ATOM 1255 CD1 ILE A 829 27.569 9.284 63.764 1.00 34.00 C +ATOM 1256 N THR A 830 27.187 5.976 59.128 1.00 35.80 N +ATOM 1257 CA THR A 830 27.862 5.143 58.157 1.00 40.58 C +ATOM 1258 C THR A 830 28.557 5.994 57.099 1.00 46.89 C +ATOM 1259 O THR A 830 28.742 7.210 57.293 1.00 46.28 O +ATOM 1260 CB THR A 830 26.857 4.149 57.520 1.00 45.84 C +ATOM 1261 OG1 THR A 830 27.557 3.072 56.887 1.00 55.49 O +ATOM 1262 CG2 THR A 830 25.974 4.851 56.529 1.00 54.15 C +ATOM 1263 N ASP A 831 28.952 5.339 56.003 0.50 46.16 N +ATOM 1265 CA ASP A 831 29.643 5.954 54.868 0.50 41.99 C +ATOM 1267 C ASP A 831 30.901 6.726 55.228 0.50 39.76 C +ATOM 1269 O ASP A 831 30.893 7.946 55.282 0.50 40.46 O +ATOM 1271 CB ASP A 831 28.683 6.812 54.040 0.50 36.83 C +ATOM 1273 CG ASP A 831 27.943 6.002 52.979 0.50 38.86 C +ATOM 1275 OD1 ASP A 831 28.489 5.849 51.866 0.50 64.02 O +ATOM 1277 OD2 ASP A 831 26.827 5.510 53.247 0.50 35.84 O +ATOM 1279 N PHE A 832 31.996 5.996 55.411 1.00 44.92 N +ATOM 1280 CA PHE A 832 33.281 6.583 55.779 1.00 43.17 C +ATOM 1281 C PHE A 832 34.200 6.881 54.604 1.00 46.94 C +ATOM 1282 O PHE A 832 35.402 7.100 54.784 1.00 45.58 O +ATOM 1283 CB PHE A 832 33.974 5.683 56.794 1.00 39.91 C +ATOM 1284 CG PHE A 832 33.245 5.605 58.109 1.00 50.66 C +ATOM 1285 CD1 PHE A 832 32.296 4.619 58.336 1.00 49.56 C +ATOM 1286 CD2 PHE A 832 33.443 6.573 59.084 1.00 48.51 C +ATOM 1287 CE1 PHE A 832 31.548 4.610 59.510 1.00 49.07 C +ATOM 1288 CE2 PHE A 832 32.701 6.568 60.258 1.00 28.64 C +ATOM 1289 CZ PHE A 832 31.754 5.591 60.472 1.00 38.59 C +ATOM 1290 N GLY A 833 33.602 6.987 53.417 1.00 48.67 N +ATOM 1291 CA GLY A 833 34.361 7.265 52.207 1.00 44.97 C +ATOM 1292 C GLY A 833 35.294 8.457 52.253 1.00 45.44 C +ATOM 1293 O GLY A 833 36.305 8.478 51.570 1.00 58.13 O +ATOM 1294 N LEU A 834 34.991 9.440 53.087 1.00 45.82 N +ATOM 1295 CA LEU A 834 35.820 10.628 53.168 1.00 36.57 C +ATOM 1296 C LEU A 834 36.482 10.795 54.529 1.00 41.93 C +ATOM 1297 O LEU A 834 37.194 11.791 54.762 1.00 39.29 O +ATOM 1298 CB LEU A 834 34.963 11.856 52.845 1.00 47.53 C +ATOM 1299 CG LEU A 834 34.528 12.161 51.399 1.00 55.51 C +ATOM 1300 CD1 LEU A 834 34.028 10.951 50.650 1.00 80.50 C +ATOM 1301 CD2 LEU A 834 33.437 13.218 51.422 1.00 66.67 C +ATOM 1302 N ALA A 835 36.274 9.822 55.420 1.00 38.33 N +ATOM 1303 CA ALA A 835 36.821 9.896 56.783 1.00 44.47 C +ATOM 1304 C ALA A 835 38.338 9.874 56.859 1.00 50.84 C +ATOM 1305 O ALA A 835 38.983 9.091 56.169 1.00 64.89 O +ATOM 1306 CB ALA A 835 36.243 8.774 57.643 1.00 42.10 C +ATOM 1307 N LYS A 836 38.904 10.723 57.712 1.00 50.08 N +ATOM 1308 CA LYS A 836 40.355 10.801 57.893 1.00 49.52 C +ATOM 1309 C LYS A 836 40.717 10.723 59.374 1.00 54.11 C +ATOM 1310 O LYS A 836 40.073 11.369 60.193 1.00 62.01 O +ATOM 1311 CB LYS A 836 40.897 12.125 57.334 1.00 45.56 C +ATOM 1312 CG LYS A 836 40.660 12.360 55.828 1.00 58.47 C +ATOM 1313 CD LYS A 836 41.473 11.395 54.978 1.00 61.89 C +ATOM 1314 CE LYS A 836 41.264 11.604 53.479 1.00 71.39 C +ATOM 1315 NZ LYS A 836 39.915 11.144 53.014 1.00 79.33 N +ATOM 1316 N LEU A 837 41.716 9.909 59.726 1.00 59.41 N +ATOM 1317 CA LEU A 837 42.172 9.804 61.119 1.00 63.16 C +ATOM 1318 C LEU A 837 43.249 10.865 61.352 1.00 64.99 C +ATOM 1319 O LEU A 837 44.182 10.982 60.560 1.00 75.83 O +ATOM 1320 CB LEU A 837 42.749 8.418 61.423 1.00 65.59 C +ATOM 1321 CG LEU A 837 41.804 7.239 61.190 1.00 81.66 C +ATOM 1322 CD1 LEU A 837 41.731 6.954 59.696 1.00 92.32 C +ATOM 1323 CD2 LEU A 837 42.271 5.998 61.937 1.00 80.11 C +ATOM 1324 N LEU A 838 43.111 11.656 62.411 1.00 61.87 N +ATOM 1325 CA LEU A 838 44.081 12.701 62.701 1.00 62.05 C +ATOM 1326 C LEU A 838 45.183 12.173 63.595 1.00 72.70 C +ATOM 1327 O LEU A 838 44.956 11.266 64.396 1.00 76.57 O +ATOM 1328 CB LEU A 838 43.421 13.882 63.401 1.00 57.41 C +ATOM 1329 CG LEU A 838 42.195 14.552 62.785 1.00 64.73 C +ATOM 1330 CD1 LEU A 838 41.809 15.776 63.636 1.00 43.22 C +ATOM 1331 CD2 LEU A 838 42.460 14.953 61.351 1.00 53.73 C +ATOM 1332 N GLY A 839 46.368 12.768 63.476 1.00 75.85 N +ATOM 1333 CA GLY A 839 47.498 12.363 64.293 1.00 76.63 C +ATOM 1334 C GLY A 839 47.292 12.628 65.775 1.00 80.92 C +ATOM 1335 O GLY A 839 46.178 12.903 66.229 1.00 82.23 O +ATOM 1336 N ALA A 840 48.365 12.506 66.545 1.00 86.34 N +ATOM 1337 CA ALA A 840 48.281 12.736 67.978 1.00 95.21 C +ATOM 1338 C ALA A 840 48.291 14.228 68.251 1.00 98.27 C +ATOM 1339 O ALA A 840 47.475 14.733 69.018 1.00102.27 O +ATOM 1340 CB ALA A 840 49.444 12.061 68.694 1.00108.61 C +ATOM 1341 N GLU A 841 49.226 14.928 67.622 1.00 98.92 N +ATOM 1342 CA GLU A 841 49.341 16.366 67.806 1.00105.76 C +ATOM 1343 C GLU A 841 48.789 17.096 66.586 1.00106.30 C +ATOM 1344 O GLU A 841 49.109 18.263 66.345 1.00107.09 O +ATOM 1345 CB GLU A 841 50.808 16.756 68.051 1.00113.03 C +ATOM 1346 CG GLU A 841 51.495 16.014 69.208 1.00113.21 C +ATOM 1347 CD GLU A 841 50.746 16.141 70.533 1.00119.82 C +ATOM 1348 OE1 GLU A 841 50.266 15.101 71.042 1.00118.11 O +ATOM 1349 OE2 GLU A 841 50.642 17.272 71.066 1.00101.46 O +ATOM 1350 N GLU A 842 47.973 16.388 65.809 1.00105.18 N +ATOM 1351 CA GLU A 842 47.358 16.946 64.609 1.00104.00 C +ATOM 1352 C GLU A 842 45.977 17.497 64.994 1.00102.97 C +ATOM 1353 O GLU A 842 45.166 16.795 65.603 1.00105.99 O +ATOM 1354 CB GLU A 842 47.240 15.859 63.541 1.00100.30 C +ATOM 1355 CG GLU A 842 47.102 16.360 62.118 1.00101.00 C +ATOM 1356 CD GLU A 842 46.873 15.227 61.128 1.00103.69 C +ATOM 1357 OE1 GLU A 842 47.821 14.467 60.841 1.00104.94 O +ATOM 1358 OE2 GLU A 842 45.736 15.091 60.639 1.00110.90 O +ATOM 1359 N LYS A 843 45.722 18.756 64.646 1.00100.06 N +ATOM 1360 CA LYS A 843 44.462 19.415 64.990 1.00 93.63 C +ATOM 1361 C LYS A 843 43.456 19.483 63.855 1.00 85.63 C +ATOM 1362 O LYS A 843 42.260 19.590 64.095 1.00 80.69 O +ATOM 1363 CB LYS A 843 44.741 20.840 65.476 1.00103.45 C +ATOM 1364 CG LYS A 843 45.401 21.720 64.409 1.00103.41 C +ATOM 1365 CD LYS A 843 45.764 23.105 64.929 1.00109.38 C +ATOM 1366 CE LYS A 843 46.384 23.972 63.824 1.00109.40 C +ATOM 1367 NZ LYS A 843 47.620 23.386 63.209 1.00 97.57 N +ATOM 1368 N GLU A 844 43.939 19.454 62.619 1.00 82.73 N +ATOM 1369 CA GLU A 844 43.045 19.547 61.475 1.00 78.81 C +ATOM 1370 C GLU A 844 43.560 18.863 60.229 1.00 74.67 C +ATOM 1371 O GLU A 844 44.760 18.658 60.066 1.00 83.49 O +ATOM 1372 CB GLU A 844 42.742 21.018 61.159 1.00 81.67 C +ATOM 1373 CG GLU A 844 43.967 21.890 60.919 1.00 78.85 C +ATOM 1374 CD GLU A 844 43.650 23.386 60.944 1.00 92.66 C +ATOM 1375 OE1 GLU A 844 42.942 23.834 61.878 1.00107.61 O +ATOM 1376 OE2 GLU A 844 44.121 24.115 60.039 1.00 85.28 O +ATOM 1377 N TYR A 845 42.630 18.516 59.351 1.00 62.83 N +ATOM 1378 CA TYR A 845 42.957 17.871 58.102 1.00 62.12 C +ATOM 1379 C TYR A 845 42.804 18.855 56.955 1.00 68.06 C +ATOM 1380 O TYR A 845 41.799 19.552 56.852 1.00 65.92 O +ATOM 1381 CB TYR A 845 42.060 16.656 57.872 1.00 60.32 C +ATOM 1382 CG TYR A 845 42.157 16.108 56.467 1.00 59.62 C +ATOM 1383 CD1 TYR A 845 43.211 15.270 56.088 1.00 65.72 C +ATOM 1384 CD2 TYR A 845 41.208 16.456 55.503 1.00 62.42 C +ATOM 1385 CE1 TYR A 845 43.315 14.793 54.773 1.00 68.26 C +ATOM 1386 CE2 TYR A 845 41.298 15.989 54.198 1.00 60.79 C +ATOM 1387 CZ TYR A 845 42.352 15.160 53.838 1.00 77.11 C +ATOM 1388 OH TYR A 845 42.430 14.705 52.546 1.00 71.74 O +ATOM 1389 N HIS A 846 43.799 18.865 56.071 1.00 79.11 N +ATOM 1390 CA HIS A 846 43.816 19.744 54.911 1.00 82.38 C +ATOM 1391 C HIS A 846 43.508 18.900 53.689 1.00 84.19 C +ATOM 1392 O HIS A 846 44.308 18.058 53.296 1.00 91.80 O +ATOM 1393 CB HIS A 846 45.193 20.398 54.788 1.00 94.00 C +ATOM 1394 CG HIS A 846 45.676 21.018 56.066 1.00 99.87 C +ATOM 1395 ND1 HIS A 846 45.670 22.380 56.282 1.00110.18 N +ATOM 1396 CD2 HIS A 846 46.136 20.457 57.211 1.00104.37 C +ATOM 1397 CE1 HIS A 846 46.101 22.632 57.506 1.00113.99 C +ATOM 1398 NE2 HIS A 846 46.390 21.482 58.091 1.00109.21 N +ATOM 1399 N ALA A 847 42.335 19.120 53.105 1.00 86.91 N +ATOM 1400 CA ALA A 847 41.881 18.363 51.942 1.00 87.82 C +ATOM 1401 C ALA A 847 42.546 18.739 50.628 1.00 92.21 C +ATOM 1402 O ALA A 847 43.412 19.612 50.583 1.00 90.71 O +ATOM 1403 CB ALA A 847 40.378 18.465 51.813 1.00 79.99 C +ATOM 1404 N GLU A 848 42.105 18.083 49.557 1.00 95.57 N +ATOM 1405 CA GLU A 848 42.645 18.304 48.224 1.00100.88 C +ATOM 1406 C GLU A 848 41.553 18.516 47.170 1.00105.24 C +ATOM 1407 O GLU A 848 41.116 19.643 46.944 1.00107.38 O +ATOM 1408 CB GLU A 848 43.583 17.142 47.833 1.00107.92 C +ATOM 1409 CG GLU A 848 42.957 15.722 47.817 1.00115.49 C +ATOM 1410 CD GLU A 848 42.469 15.231 49.189 1.00120.00 C +ATOM 1411 OE1 GLU A 848 41.279 14.853 49.320 1.00120.00 O +ATOM 1412 OE2 GLU A 848 43.284 15.215 50.136 1.00120.00 O +ATOM 1413 N GLY A 849 41.097 17.429 46.555 1.00110.25 N +ATOM 1414 CA GLY A 849 40.077 17.507 45.523 1.00115.58 C +ATOM 1415 C GLY A 849 38.689 17.950 45.948 1.00119.73 C +ATOM 1416 O GLY A 849 38.325 17.901 47.130 1.00120.00 O +ATOM 1417 N GLY A 850 37.909 18.378 44.958 1.00120.00 N +ATOM 1418 CA GLY A 850 36.552 18.838 45.201 1.00120.00 C +ATOM 1419 C GLY A 850 35.496 17.778 44.941 1.00118.42 C +ATOM 1420 O GLY A 850 34.973 17.650 43.830 1.00117.29 O +ATOM 1421 N LYS A 851 35.169 17.024 45.981 1.00114.16 N +ATOM 1422 CA LYS A 851 34.171 15.977 45.870 1.00112.90 C +ATOM 1423 C LYS A 851 33.323 15.911 47.136 1.00107.97 C +ATOM 1424 O LYS A 851 32.656 14.907 47.398 1.00109.24 O +ATOM 1425 CB LYS A 851 34.854 14.629 45.610 1.00120.00 C +ATOM 1426 CG LYS A 851 35.925 14.245 46.636 1.00120.00 C +ATOM 1427 CD LYS A 851 36.394 12.806 46.430 1.00113.74 C +ATOM 1428 CE LYS A 851 37.438 12.397 47.466 1.00115.06 C +ATOM 1429 NZ LYS A 851 37.725 10.929 47.416 1.00112.80 N +ATOM 1430 N VAL A 852 33.343 16.993 47.908 1.00101.57 N +ATOM 1431 CA VAL A 852 32.586 17.062 49.154 1.00 98.14 C +ATOM 1432 C VAL A 852 31.280 17.848 48.979 1.00 93.01 C +ATOM 1433 O VAL A 852 31.240 18.832 48.242 1.00 91.35 O +ATOM 1434 CB VAL A 852 33.439 17.710 50.280 1.00 94.32 C +ATOM 1435 CG1 VAL A 852 32.775 17.525 51.639 1.00 98.15 C +ATOM 1436 CG2 VAL A 852 34.826 17.104 50.300 1.00 93.53 C +ATOM 1437 N PRO A 853 30.176 17.365 49.584 1.00 90.04 N +ATOM 1438 CA PRO A 853 28.871 18.032 49.499 1.00 85.54 C +ATOM 1439 C PRO A 853 28.928 19.353 50.271 1.00 80.38 C +ATOM 1440 O PRO A 853 29.103 19.388 51.494 1.00 78.49 O +ATOM 1441 CB PRO A 853 27.926 17.012 50.129 1.00 86.88 C +ATOM 1442 CG PRO A 853 28.798 16.288 51.081 1.00 83.40 C +ATOM 1443 CD PRO A 853 30.046 16.079 50.285 1.00 91.17 C +ATOM 1444 N ILE A 854 28.788 20.432 49.514 1.00 72.97 N +ATOM 1445 CA ILE A 854 28.884 21.795 50.008 1.00 67.30 C +ATOM 1446 C ILE A 854 27.862 22.255 51.036 1.00 62.17 C +ATOM 1447 O ILE A 854 28.216 22.946 51.999 1.00 47.84 O +ATOM 1448 CB ILE A 854 28.918 22.777 48.808 1.00 69.55 C +ATOM 1449 CG1 ILE A 854 30.055 22.362 47.858 1.00 85.91 C +ATOM 1450 CG2 ILE A 854 29.173 24.211 49.294 1.00 56.17 C +ATOM 1451 CD1 ILE A 854 29.760 22.535 46.374 1.00 94.34 C +ATOM 1452 N LYS A 855 26.611 21.845 50.854 1.00 55.72 N +ATOM 1453 CA LYS A 855 25.547 22.256 51.748 1.00 56.79 C +ATOM 1454 C LYS A 855 25.541 21.690 53.171 1.00 62.88 C +ATOM 1455 O LYS A 855 24.616 21.959 53.944 1.00 65.29 O +ATOM 1456 CB LYS A 855 24.203 22.075 51.064 1.00 45.78 C +ATOM 1457 CG LYS A 855 24.028 23.035 49.880 1.00 49.88 C +ATOM 1458 CD LYS A 855 22.685 22.822 49.216 1.00 55.16 C +ATOM 1459 CE LYS A 855 22.546 23.641 47.953 1.00 56.75 C +ATOM 1460 NZ LYS A 855 21.251 23.329 47.259 1.00 64.81 N +ATOM 1461 N TRP A 856 26.568 20.912 53.514 1.00 56.13 N +ATOM 1462 CA TRP A 856 26.697 20.351 54.848 1.00 37.60 C +ATOM 1463 C TRP A 856 28.013 20.733 55.478 1.00 41.96 C +ATOM 1464 O TRP A 856 28.292 20.331 56.608 1.00 40.21 O +ATOM 1465 CB TRP A 856 26.628 18.840 54.819 1.00 36.34 C +ATOM 1466 CG TRP A 856 25.284 18.299 54.737 1.00 34.65 C +ATOM 1467 CD1 TRP A 856 24.567 17.791 55.764 1.00 32.37 C +ATOM 1468 CD2 TRP A 856 24.467 18.167 53.557 1.00 29.13 C +ATOM 1469 NE1 TRP A 856 23.338 17.345 55.309 1.00 44.21 N +ATOM 1470 CE2 TRP A 856 23.250 17.568 53.959 1.00 33.03 C +ATOM 1471 CE3 TRP A 856 24.652 18.477 52.203 1.00 46.84 C +ATOM 1472 CZ2 TRP A 856 22.211 17.278 53.056 1.00 39.80 C +ATOM 1473 CZ3 TRP A 856 23.613 18.178 51.290 1.00 37.32 C +ATOM 1474 CH2 TRP A 856 22.411 17.589 51.730 1.00 45.88 C +ATOM 1475 N MET A 857 28.828 21.511 54.775 1.00 42.56 N +ATOM 1476 CA MET A 857 30.119 21.864 55.327 1.00 50.23 C +ATOM 1477 C MET A 857 30.305 23.203 55.994 1.00 52.17 C +ATOM 1478 O MET A 857 29.684 24.194 55.629 1.00 56.89 O +ATOM 1479 CB MET A 857 31.246 21.586 54.318 1.00 59.84 C +ATOM 1480 CG MET A 857 30.973 21.963 52.865 1.00 76.16 C +ATOM 1481 SD MET A 857 31.919 20.907 51.685 1.00 66.94 S +ATOM 1482 CE MET A 857 33.580 21.533 51.907 1.00 36.00 C +ATOM 1483 N ALA A 858 31.156 23.204 57.013 1.00 51.20 N +ATOM 1484 CA ALA A 858 31.478 24.410 57.752 1.00 54.29 C +ATOM 1485 C ALA A 858 31.986 25.425 56.748 1.00 58.76 C +ATOM 1486 O ALA A 858 32.401 25.049 55.664 1.00 51.68 O +ATOM 1487 CB ALA A 858 32.556 24.122 58.780 1.00 40.54 C +ATOM 1488 N LEU A 859 31.929 26.707 57.106 1.00 69.17 N +ATOM 1489 CA LEU A 859 32.389 27.780 56.228 1.00 65.10 C +ATOM 1490 C LEU A 859 33.886 27.641 55.982 1.00 64.58 C +ATOM 1491 O LEU A 859 34.337 27.707 54.844 1.00 61.58 O +ATOM 1492 CB LEU A 859 32.107 29.142 56.855 1.00 62.30 C +ATOM 1493 CG LEU A 859 32.456 30.359 55.991 1.00 68.90 C +ATOM 1494 CD1 LEU A 859 31.554 30.404 54.751 1.00 53.78 C +ATOM 1495 CD2 LEU A 859 32.309 31.635 56.823 1.00 59.88 C +ATOM 1496 N GLU A 860 34.646 27.419 57.055 1.00 63.16 N +ATOM 1497 CA GLU A 860 36.095 27.270 56.960 1.00 61.85 C +ATOM 1498 C GLU A 860 36.492 26.083 56.073 1.00 66.86 C +ATOM 1499 O GLU A 860 37.603 26.037 55.550 1.00 69.54 O +ATOM 1500 CB GLU A 860 36.739 27.151 58.350 1.00 52.67 C +ATOM 1501 CG GLU A 860 36.441 25.865 59.123 1.00 69.29 C +ATOM 1502 CD GLU A 860 35.135 25.897 59.928 1.00 68.29 C +ATOM 1503 OE1 GLU A 860 34.298 26.807 59.730 1.00 57.68 O +ATOM 1504 OE2 GLU A 860 34.943 24.981 60.758 1.00 57.06 O +ATOM 1505 N SER A 861 35.587 25.129 55.899 1.00 59.99 N +ATOM 1506 CA SER A 861 35.883 24.000 55.053 1.00 60.83 C +ATOM 1507 C SER A 861 35.855 24.457 53.605 1.00 65.66 C +ATOM 1508 O SER A 861 36.765 24.153 52.836 1.00 70.82 O +ATOM 1509 CB SER A 861 34.865 22.871 55.269 1.00 63.62 C +ATOM 1510 OG SER A 861 34.996 22.298 56.568 1.00 51.51 O +ATOM 1511 N ILE A 862 34.824 25.220 53.250 1.00 70.95 N +ATOM 1512 CA ILE A 862 34.630 25.715 51.883 1.00 72.41 C +ATOM 1513 C ILE A 862 35.659 26.759 51.485 1.00 73.84 C +ATOM 1514 O ILE A 862 36.031 26.876 50.319 1.00 75.38 O +ATOM 1515 CB ILE A 862 33.230 26.355 51.713 1.00 75.86 C +ATOM 1516 CG1 ILE A 862 32.133 25.347 52.056 1.00 82.33 C +ATOM 1517 CG2 ILE A 862 33.040 26.865 50.291 1.00 61.00 C +ATOM 1518 CD1 ILE A 862 30.735 25.939 51.995 1.00 78.19 C +ATOM 1519 N LEU A 863 36.102 27.525 52.467 1.00 74.09 N +ATOM 1520 CA LEU A 863 37.060 28.578 52.224 1.00 80.31 C +ATOM 1521 C LEU A 863 38.516 28.147 52.330 1.00 81.76 C +ATOM 1522 O LEU A 863 39.358 28.638 51.574 1.00 87.29 O +ATOM 1523 CB LEU A 863 36.780 29.768 53.156 1.00 87.79 C +ATOM 1524 CG LEU A 863 35.675 30.769 52.770 1.00 90.84 C +ATOM 1525 CD1 LEU A 863 36.089 31.539 51.532 1.00106.44 C +ATOM 1526 CD2 LEU A 863 34.350 30.083 52.526 1.00 97.61 C +ATOM 1527 N HIS A 864 38.822 27.239 53.252 1.00 75.77 N +ATOM 1528 CA HIS A 864 40.204 26.802 53.439 1.00 77.04 C +ATOM 1529 C HIS A 864 40.456 25.294 53.349 1.00 74.54 C +ATOM 1530 O HIS A 864 41.584 24.841 53.556 1.00 71.29 O +ATOM 1531 CB HIS A 864 40.731 27.306 54.790 1.00 89.06 C +ATOM 1532 CG HIS A 864 40.632 28.790 54.976 1.00101.33 C +ATOM 1533 ND1 HIS A 864 40.171 29.641 53.996 1.00 96.56 N +ATOM 1534 CD2 HIS A 864 40.944 29.575 56.038 1.00104.71 C +ATOM 1535 CE1 HIS A 864 40.203 30.884 54.441 1.00 97.95 C +ATOM 1536 NE2 HIS A 864 40.669 30.871 55.678 1.00 94.10 N +ATOM 1537 N ARG A 865 39.425 24.520 53.029 1.00 76.08 N +ATOM 1538 CA ARG A 865 39.548 23.063 52.953 1.00 79.92 C +ATOM 1539 C ARG A 865 40.019 22.465 54.290 1.00 80.59 C +ATOM 1540 O ARG A 865 40.646 21.400 54.311 1.00 79.96 O +ATOM 1541 CB ARG A 865 40.503 22.632 51.830 1.00 85.88 C +ATOM 1542 CG ARG A 865 40.006 22.875 50.408 1.00 95.58 C +ATOM 1543 CD ARG A 865 41.088 22.482 49.404 1.00100.32 C +ATOM 1544 NE ARG A 865 40.771 22.860 48.026 1.00105.35 N +ATOM 1545 CZ ARG A 865 41.672 22.983 47.052 1.00 88.91 C +ATOM 1546 NH1 ARG A 865 42.958 22.762 47.288 1.00 84.44 N +ATOM 1547 NH2 ARG A 865 41.284 23.331 45.834 1.00 91.45 N +ATOM 1548 N ILE A 866 39.763 23.176 55.391 1.00 72.57 N +ATOM 1549 CA ILE A 866 40.127 22.702 56.728 1.00 68.39 C +ATOM 1550 C ILE A 866 38.942 21.905 57.324 1.00 67.59 C +ATOM 1551 O ILE A 866 37.771 22.271 57.145 1.00 68.97 O +ATOM 1552 CB ILE A 866 40.456 23.875 57.684 1.00 73.75 C +ATOM 1553 CG1 ILE A 866 41.594 24.729 57.132 1.00 79.37 C +ATOM 1554 CG2 ILE A 866 40.829 23.346 59.058 1.00 69.39 C +ATOM 1555 CD1 ILE A 866 42.917 24.046 57.154 1.00 85.39 C +ATOM 1556 N TYR A 867 39.249 20.795 57.993 1.00 57.78 N +ATOM 1557 CA TYR A 867 38.228 19.957 58.613 1.00 46.91 C +ATOM 1558 C TYR A 867 38.616 19.575 60.025 1.00 47.40 C +ATOM 1559 O TYR A 867 39.766 19.275 60.311 1.00 50.13 O +ATOM 1560 CB TYR A 867 37.986 18.711 57.792 1.00 36.27 C +ATOM 1561 CG TYR A 867 37.416 19.008 56.441 1.00 48.68 C +ATOM 1562 CD1 TYR A 867 38.216 19.562 55.438 1.00 48.05 C +ATOM 1563 CD2 TYR A 867 36.095 18.697 56.139 1.00 30.60 C +ATOM 1564 CE1 TYR A 867 37.723 19.796 54.172 1.00 42.98 C +ATOM 1565 CE2 TYR A 867 35.585 18.922 54.853 1.00 46.74 C +ATOM 1566 CZ TYR A 867 36.416 19.475 53.877 1.00 45.09 C +ATOM 1567 OH TYR A 867 35.955 19.699 52.606 1.00 48.35 O +ATOM 1568 N THR A 868 37.648 19.590 60.923 1.00 44.34 N +ATOM 1569 CA THR A 868 37.935 19.277 62.309 1.00 45.71 C +ATOM 1570 C THR A 868 36.722 18.587 62.884 1.00 47.69 C +ATOM 1571 O THR A 868 35.730 18.376 62.181 1.00 54.68 O +ATOM 1572 CB THR A 868 38.154 20.581 63.084 1.00 57.55 C +ATOM 1573 OG1 THR A 868 37.068 21.473 62.787 1.00 67.06 O +ATOM 1574 CG2 THR A 868 39.475 21.266 62.675 1.00 49.57 C +ATOM 1575 N HIS A 869 36.818 18.174 64.141 1.00 46.30 N +ATOM 1576 CA HIS A 869 35.671 17.568 64.807 1.00 46.04 C +ATOM 1577 C HIS A 869 34.575 18.653 64.836 1.00 44.36 C +ATOM 1578 O HIS A 869 33.411 18.364 64.540 1.00 39.31 O +ATOM 1579 CB HIS A 869 36.030 17.131 66.237 1.00 38.94 C +ATOM 1580 CG HIS A 869 37.044 16.031 66.291 1.00 55.49 C +ATOM 1581 ND1 HIS A 869 36.982 14.919 65.481 1.00 60.18 N +ATOM 1582 CD2 HIS A 869 38.150 15.872 67.058 1.00 55.80 C +ATOM 1583 CE1 HIS A 869 38.003 14.123 65.744 1.00 42.39 C +ATOM 1584 NE2 HIS A 869 38.725 14.680 66.699 1.00 53.12 N +ATOM 1585 N GLN A 870 34.989 19.903 65.097 1.00 38.13 N +ATOM 1586 CA GLN A 870 34.080 21.047 65.145 1.00 47.26 C +ATOM 1587 C GLN A 870 33.450 21.328 63.784 1.00 46.64 C +ATOM 1588 O GLN A 870 32.377 21.920 63.680 1.00 48.50 O +ATOM 1589 CB GLN A 870 34.787 22.295 65.687 1.00 43.21 C +ATOM 1590 CG GLN A 870 35.165 22.207 67.173 1.00 44.89 C +ATOM 1591 CD GLN A 870 34.014 21.704 68.049 1.00 55.93 C +ATOM 1592 OE1 GLN A 870 34.075 20.605 68.609 1.00 52.78 O +ATOM 1593 NE2 GLN A 870 32.949 22.498 68.147 1.00 51.09 N +ATOM 1594 N SER A 871 34.114 20.866 62.738 1.00 45.92 N +ATOM 1595 CA SER A 871 33.612 21.035 61.382 1.00 41.71 C +ATOM 1596 C SER A 871 32.472 20.044 61.236 1.00 39.62 C +ATOM 1597 O SER A 871 31.515 20.274 60.496 1.00 40.23 O +ATOM 1598 CB SER A 871 34.718 20.707 60.368 1.00 49.46 C +ATOM 1599 OG SER A 871 34.226 20.813 59.047 1.00 65.84 O +ATOM 1600 N ASP A 872 32.602 18.919 61.935 1.00 36.76 N +ATOM 1601 CA ASP A 872 31.585 17.884 61.894 1.00 42.07 C +ATOM 1602 C ASP A 872 30.323 18.351 62.617 1.00 44.13 C +ATOM 1603 O ASP A 872 29.205 17.969 62.239 1.00 42.71 O +ATOM 1604 CB ASP A 872 32.124 16.566 62.485 1.00 43.22 C +ATOM 1605 CG ASP A 872 32.855 15.701 61.441 1.00 52.71 C +ATOM 1606 OD1 ASP A 872 32.890 16.079 60.244 1.00 44.74 O +ATOM 1607 OD2 ASP A 872 33.376 14.621 61.811 1.00 43.46 O +ATOM 1608 N VAL A 873 30.505 19.186 63.644 1.00 38.62 N +ATOM 1609 CA VAL A 873 29.377 19.715 64.385 1.00 43.88 C +ATOM 1610 C VAL A 873 28.464 20.528 63.461 1.00 44.53 C +ATOM 1611 O VAL A 873 27.242 20.346 63.492 1.00 47.58 O +ATOM 1612 CB VAL A 873 29.824 20.530 65.583 1.00 52.01 C +ATOM 1613 CG1 VAL A 873 28.595 21.135 66.279 1.00 43.88 C +ATOM 1614 CG2 VAL A 873 30.607 19.632 66.546 1.00 24.92 C +ATOM 1615 N TRP A 874 29.052 21.366 62.602 1.00 34.94 N +ATOM 1616 CA TRP A 874 28.261 22.137 61.636 1.00 39.19 C +ATOM 1617 C TRP A 874 27.383 21.169 60.862 1.00 42.81 C +ATOM 1618 O TRP A 874 26.182 21.369 60.725 1.00 51.78 O +ATOM 1619 CB TRP A 874 29.156 22.865 60.634 1.00 37.85 C +ATOM 1620 CG TRP A 874 28.400 23.745 59.647 1.00 37.55 C +ATOM 1621 CD1 TRP A 874 27.470 23.349 58.716 1.00 31.62 C +ATOM 1622 CD2 TRP A 874 28.516 25.168 59.511 1.00 26.63 C +ATOM 1623 NE1 TRP A 874 27.005 24.440 58.016 1.00 36.13 N +ATOM 1624 CE2 TRP A 874 27.629 25.567 58.495 1.00 37.51 C +ATOM 1625 CE3 TRP A 874 29.283 26.143 60.161 1.00 42.94 C +ATOM 1626 CZ2 TRP A 874 27.483 26.903 58.120 1.00 32.52 C +ATOM 1627 CZ3 TRP A 874 29.141 27.463 59.786 1.00 32.60 C +ATOM 1628 CH2 TRP A 874 28.249 27.832 58.780 1.00 36.94 C +ATOM 1629 N SER A 875 27.996 20.110 60.352 1.00 47.84 N +ATOM 1630 CA SER A 875 27.266 19.113 59.593 1.00 40.55 C +ATOM 1631 C SER A 875 26.225 18.457 60.465 1.00 40.22 C +ATOM 1632 O SER A 875 25.149 18.096 59.968 1.00 37.79 O +ATOM 1633 CB SER A 875 28.217 18.070 59.010 1.00 45.99 C +ATOM 1634 OG SER A 875 29.320 18.711 58.377 1.00 54.72 O +ATOM 1635 N TYR A 876 26.540 18.267 61.753 1.00 32.94 N +ATOM 1636 CA TYR A 876 25.555 17.676 62.659 1.00 35.18 C +ATOM 1637 C TYR A 876 24.318 18.606 62.727 1.00 39.79 C +ATOM 1638 O TYR A 876 23.183 18.131 62.698 1.00 34.33 O +ATOM 1639 CB TYR A 876 26.139 17.444 64.053 1.00 36.03 C +ATOM 1640 CG TYR A 876 25.119 16.961 65.086 1.00 41.88 C +ATOM 1641 CD1 TYR A 876 24.888 15.602 65.288 1.00 35.74 C +ATOM 1642 CD2 TYR A 876 24.418 17.874 65.892 1.00 42.01 C +ATOM 1643 CE1 TYR A 876 23.995 15.153 66.267 1.00 38.92 C +ATOM 1644 CE2 TYR A 876 23.515 17.435 66.872 1.00 31.92 C +ATOM 1645 CZ TYR A 876 23.312 16.074 67.049 1.00 39.35 C +ATOM 1646 OH TYR A 876 22.417 15.629 67.988 1.00 34.93 O +ATOM 1647 N GLY A 877 24.552 19.921 62.773 1.00 35.22 N +ATOM 1648 CA GLY A 877 23.458 20.882 62.807 1.00 41.84 C +ATOM 1649 C GLY A 877 22.541 20.743 61.604 1.00 44.84 C +ATOM 1650 O GLY A 877 21.300 20.674 61.741 1.00 48.16 O +ATOM 1651 N VAL A 878 23.148 20.697 60.420 1.00 38.89 N +ATOM 1652 CA VAL A 878 22.393 20.545 59.183 1.00 34.99 C +ATOM 1653 C VAL A 878 21.618 19.228 59.181 1.00 32.91 C +ATOM 1654 O VAL A 878 20.448 19.178 58.779 1.00 36.20 O +ATOM 1655 CB VAL A 878 23.312 20.589 57.965 1.00 43.75 C +ATOM 1656 CG1 VAL A 878 22.499 20.390 56.706 1.00 32.58 C +ATOM 1657 CG2 VAL A 878 24.045 21.908 57.927 1.00 20.51 C +ATOM 1658 N THR A 879 22.271 18.164 59.644 1.00 30.85 N +ATOM 1659 CA THR A 879 21.638 16.849 59.729 1.00 35.42 C +ATOM 1660 C THR A 879 20.404 16.938 60.620 1.00 37.48 C +ATOM 1661 O THR A 879 19.390 16.317 60.336 1.00 44.60 O +ATOM 1662 CB THR A 879 22.595 15.789 60.311 1.00 40.57 C +ATOM 1663 OG1 THR A 879 23.794 15.756 59.532 1.00 41.23 O +ATOM 1664 CG2 THR A 879 21.949 14.413 60.279 1.00 22.48 C +ATOM 1665 N VAL A 880 20.517 17.690 61.716 1.00 37.92 N +ATOM 1666 CA VAL A 880 19.417 17.902 62.648 1.00 37.92 C +ATOM 1667 C VAL A 880 18.284 18.636 61.907 1.00 42.69 C +ATOM 1668 O VAL A 880 17.119 18.246 61.993 1.00 41.81 O +ATOM 1669 CB VAL A 880 19.903 18.709 63.870 1.00 39.09 C +ATOM 1670 CG1 VAL A 880 18.728 19.275 64.641 1.00 32.28 C +ATOM 1671 CG2 VAL A 880 20.731 17.798 64.794 1.00 27.65 C +ATOM 1672 N TRP A 881 18.643 19.651 61.124 1.00 38.52 N +ATOM 1673 CA TRP A 881 17.663 20.406 60.338 1.00 34.16 C +ATOM 1674 C TRP A 881 16.880 19.487 59.382 1.00 42.10 C +ATOM 1675 O TRP A 881 15.653 19.571 59.280 1.00 42.01 O +ATOM 1676 CB TRP A 881 18.396 21.474 59.547 1.00 41.93 C +ATOM 1677 CG TRP A 881 17.528 22.465 58.907 1.00 54.28 C +ATOM 1678 CD1 TRP A 881 17.127 23.658 59.431 1.00 45.14 C +ATOM 1679 CD2 TRP A 881 16.929 22.369 57.612 1.00 58.96 C +ATOM 1680 NE1 TRP A 881 16.304 24.305 58.549 1.00 45.48 N +ATOM 1681 CE2 TRP A 881 16.162 23.540 57.422 1.00 55.71 C +ATOM 1682 CE3 TRP A 881 16.965 21.411 56.592 1.00 55.70 C +ATOM 1683 CZ2 TRP A 881 15.433 23.782 56.249 1.00 56.85 C +ATOM 1684 CZ3 TRP A 881 16.237 21.655 55.421 1.00 67.37 C +ATOM 1685 CH2 TRP A 881 15.483 22.833 55.264 1.00 46.32 C +ATOM 1686 N GLU A 882 17.583 18.593 58.690 1.00 44.93 N +ATOM 1687 CA GLU A 882 16.914 17.675 57.776 1.00 38.96 C +ATOM 1688 C GLU A 882 15.853 16.864 58.507 1.00 47.67 C +ATOM 1689 O GLU A 882 14.744 16.671 58.000 1.00 52.57 O +ATOM 1690 CB GLU A 882 17.910 16.718 57.147 1.00 41.57 C +ATOM 1691 CG GLU A 882 18.897 17.351 56.190 1.00 42.00 C +ATOM 1692 CD GLU A 882 19.960 16.364 55.770 1.00 54.77 C +ATOM 1693 OE1 GLU A 882 19.658 15.471 54.944 1.00 64.48 O +ATOM 1694 OE2 GLU A 882 21.098 16.473 56.283 1.00 50.07 O +ATOM 1695 N LEU A 883 16.194 16.387 59.699 1.00 42.41 N +ATOM 1696 CA LEU A 883 15.262 15.603 60.486 1.00 43.89 C +ATOM 1697 C LEU A 883 14.038 16.413 60.944 1.00 46.61 C +ATOM 1698 O LEU A 883 12.905 15.985 60.725 1.00 41.35 O +ATOM 1699 CB LEU A 883 15.979 15.006 61.686 1.00 47.94 C +ATOM 1700 CG LEU A 883 17.207 14.147 61.384 1.00 40.44 C +ATOM 1701 CD1 LEU A 883 17.792 13.664 62.702 1.00 22.45 C +ATOM 1702 CD2 LEU A 883 16.808 12.974 60.504 1.00 27.80 C +ATOM 1703 N MET A 884 14.260 17.585 61.549 1.00 51.07 N +ATOM 1704 CA MET A 884 13.153 18.429 62.042 1.00 54.93 C +ATOM 1705 C MET A 884 12.197 18.891 60.946 1.00 53.65 C +ATOM 1706 O MET A 884 11.016 19.117 61.213 1.00 47.38 O +ATOM 1707 CB MET A 884 13.666 19.640 62.826 1.00 47.94 C +ATOM 1708 CG MET A 884 14.515 19.295 64.047 1.00 40.93 C +ATOM 1709 SD MET A 884 13.765 18.040 65.105 1.00 43.08 S +ATOM 1710 CE MET A 884 15.132 17.661 66.291 1.00 40.50 C +ATOM 1711 N THR A 885 12.717 19.032 59.724 1.00 56.12 N +ATOM 1712 CA THR A 885 11.915 19.437 58.560 1.00 50.40 C +ATOM 1713 C THR A 885 11.350 18.219 57.820 1.00 51.58 C +ATOM 1714 O THR A 885 10.750 18.367 56.767 1.00 52.15 O +ATOM 1715 CB THR A 885 12.740 20.210 57.542 1.00 42.22 C +ATOM 1716 OG1 THR A 885 13.864 19.414 57.145 1.00 44.04 O +ATOM 1717 CG2 THR A 885 13.231 21.507 58.124 1.00 37.23 C +ATOM 1718 N PHE A 886 11.574 17.024 58.371 1.00 52.60 N +ATOM 1719 CA PHE A 886 11.117 15.758 57.795 1.00 48.48 C +ATOM 1720 C PHE A 886 11.711 15.385 56.428 1.00 47.47 C +ATOM 1721 O PHE A 886 11.082 14.680 55.643 1.00 54.64 O +ATOM 1722 CB PHE A 886 9.588 15.683 57.763 1.00 49.37 C +ATOM 1723 CG PHE A 886 8.959 15.801 59.111 1.00 51.23 C +ATOM 1724 CD1 PHE A 886 8.910 14.712 59.960 1.00 43.11 C +ATOM 1725 CD2 PHE A 886 8.476 17.027 59.562 1.00 43.45 C +ATOM 1726 CE1 PHE A 886 8.391 14.836 61.269 1.00 45.93 C +ATOM 1727 CE2 PHE A 886 7.962 17.166 60.852 1.00 43.47 C +ATOM 1728 CZ PHE A 886 7.919 16.066 61.712 1.00 44.23 C +ATOM 1729 N GLY A 887 12.930 15.839 56.157 1.00 43.49 N +ATOM 1730 CA GLY A 887 13.576 15.486 54.908 1.00 49.02 C +ATOM 1731 C GLY A 887 13.732 16.535 53.831 1.00 55.35 C +ATOM 1732 O GLY A 887 13.879 16.190 52.665 1.00 60.81 O +ATOM 1733 N SER A 888 13.742 17.806 54.202 1.00 54.70 N +ATOM 1734 CA SER A 888 13.876 18.863 53.209 1.00 57.45 C +ATOM 1735 C SER A 888 15.311 19.029 52.734 1.00 63.69 C +ATOM 1736 O SER A 888 16.261 18.685 53.440 1.00 68.90 O +ATOM 1737 CB SER A 888 13.342 20.189 53.757 1.00 55.72 C +ATOM 1738 OG SER A 888 11.958 20.080 54.045 1.00 59.11 O +ATOM 1739 N LYS A 889 15.460 19.537 51.516 1.00 63.91 N +ATOM 1740 CA LYS A 889 16.776 19.754 50.937 1.00 59.47 C +ATOM 1741 C LYS A 889 17.256 21.113 51.418 1.00 57.20 C +ATOM 1742 O LYS A 889 16.566 22.114 51.257 1.00 63.58 O +ATOM 1743 CB LYS A 889 16.689 19.703 49.399 1.00 60.28 C +ATOM 1744 CG LYS A 889 16.109 18.379 48.843 1.00 76.31 C +ATOM 1745 CD LYS A 889 15.484 18.517 47.440 1.00 79.63 C +ATOM 1746 CE LYS A 889 16.498 19.012 46.399 1.00100.56 C +ATOM 1747 NZ LYS A 889 15.908 19.336 45.056 1.00 96.73 N +ATOM 1748 N PRO A 890 18.404 21.150 52.099 1.00 53.44 N +ATOM 1749 CA PRO A 890 18.929 22.424 52.595 1.00 56.97 C +ATOM 1750 C PRO A 890 19.215 23.404 51.470 1.00 63.42 C +ATOM 1751 O PRO A 890 19.933 23.087 50.525 1.00 69.89 O +ATOM 1752 CB PRO A 890 20.193 22.013 53.364 1.00 50.25 C +ATOM 1753 CG PRO A 890 20.553 20.663 52.767 1.00 54.14 C +ATOM 1754 CD PRO A 890 19.220 20.017 52.556 1.00 46.07 C +ATOM 1755 N TYR A 891 18.649 24.605 51.600 1.00 70.10 N +ATOM 1756 CA TYR A 891 18.781 25.682 50.616 1.00 64.39 C +ATOM 1757 C TYR A 891 18.258 25.157 49.280 1.00 65.48 C +ATOM 1758 O TYR A 891 18.945 25.258 48.268 1.00 63.83 O +ATOM 1759 CB TYR A 891 20.241 26.125 50.459 1.00 53.66 C +ATOM 1760 CG TYR A 891 21.053 26.175 51.735 1.00 54.86 C +ATOM 1761 CD1 TYR A 891 21.034 27.295 52.560 1.00 35.95 C +ATOM 1762 CD2 TYR A 891 21.889 25.116 52.086 1.00 53.10 C +ATOM 1763 CE1 TYR A 891 21.842 27.363 53.708 1.00 46.08 C +ATOM 1764 CE2 TYR A 891 22.697 25.171 53.227 1.00 45.68 C +ATOM 1765 CZ TYR A 891 22.677 26.289 54.030 1.00 46.76 C +ATOM 1766 OH TYR A 891 23.519 26.334 55.127 1.00 42.39 O +ATOM 1767 N ASP A 892 17.036 24.616 49.293 1.00 68.49 N +ATOM 1768 CA ASP A 892 16.402 24.020 48.110 1.00 76.56 C +ATOM 1769 C ASP A 892 16.600 24.734 46.784 1.00 81.31 C +ATOM 1770 O ASP A 892 16.719 24.081 45.744 1.00 81.13 O +ATOM 1771 CB ASP A 892 14.908 23.787 48.342 1.00 88.49 C +ATOM 1772 CG ASP A 892 14.225 23.143 47.142 1.00 91.77 C +ATOM 1773 OD1 ASP A 892 14.429 21.929 46.905 1.00 78.82 O +ATOM 1774 OD2 ASP A 892 13.495 23.864 46.425 1.00102.90 O +ATOM 1775 N GLY A 893 16.593 26.063 46.806 1.00 80.64 N +ATOM 1776 CA GLY A 893 16.799 26.799 45.575 1.00 84.75 C +ATOM 1777 C GLY A 893 18.280 26.886 45.254 1.00 86.86 C +ATOM 1778 O GLY A 893 18.814 26.120 44.448 1.00 86.53 O +ATOM 1779 N ILE A 894 18.938 27.807 45.944 1.00 89.25 N +ATOM 1780 CA ILE A 894 20.361 28.090 45.815 1.00 90.31 C +ATOM 1781 C ILE A 894 21.240 26.930 45.342 1.00 93.65 C +ATOM 1782 O ILE A 894 21.094 25.806 45.809 1.00 96.52 O +ATOM 1783 CB ILE A 894 20.895 28.616 47.161 1.00 85.72 C +ATOM 1784 CG1 ILE A 894 20.037 29.796 47.628 1.00 92.35 C +ATOM 1785 CG2 ILE A 894 22.336 29.050 47.030 1.00 88.26 C +ATOM 1786 CD1 ILE A 894 20.482 30.422 48.937 1.00100.49 C +ATOM 1787 N PRO A 895 22.095 27.176 44.333 1.00100.33 N +ATOM 1788 CA PRO A 895 23.005 26.165 43.785 1.00100.58 C +ATOM 1789 C PRO A 895 24.327 26.218 44.547 1.00 96.08 C +ATOM 1790 O PRO A 895 24.775 27.288 44.968 1.00 92.76 O +ATOM 1791 CB PRO A 895 23.176 26.618 42.340 1.00102.05 C +ATOM 1792 CG PRO A 895 23.223 28.103 42.489 1.00105.36 C +ATOM 1793 CD PRO A 895 22.078 28.373 43.469 1.00112.44 C +ATOM 1794 N ALA A 896 24.954 25.059 44.687 1.00 94.51 N +ATOM 1795 CA ALA A 896 26.210 24.905 45.415 1.00 90.41 C +ATOM 1796 C ALA A 896 27.224 26.042 45.316 1.00 87.90 C +ATOM 1797 O ALA A 896 27.946 26.324 46.275 1.00 81.76 O +ATOM 1798 CB ALA A 896 26.862 23.594 45.023 1.00 95.34 C +ATOM 1799 N SER A 897 27.266 26.698 44.163 1.00 92.28 N +ATOM 1800 CA SER A 897 28.211 27.789 43.926 1.00 97.61 C +ATOM 1801 C SER A 897 27.975 29.018 44.792 1.00 98.57 C +ATOM 1802 O SER A 897 28.926 29.717 45.159 1.00101.07 O +ATOM 1803 CB SER A 897 28.176 28.211 42.455 1.00100.16 C +ATOM 1804 OG SER A 897 28.393 27.103 41.603 1.00108.85 O +ATOM 1805 N GLU A 898 26.710 29.276 45.115 1.00 97.19 N +ATOM 1806 CA GLU A 898 26.340 30.445 45.907 1.00 91.79 C +ATOM 1807 C GLU A 898 26.438 30.277 47.415 1.00 83.70 C +ATOM 1808 O GLU A 898 26.700 31.256 48.123 1.00 81.80 O +ATOM 1809 CB GLU A 898 24.931 30.911 45.538 1.00 93.24 C +ATOM 1810 CG GLU A 898 24.753 31.241 44.069 1.00 94.50 C +ATOM 1811 CD GLU A 898 23.444 31.948 43.783 1.00111.25 C +ATOM 1812 OE1 GLU A 898 22.410 31.589 44.391 1.00111.91 O +ATOM 1813 OE2 GLU A 898 23.450 32.872 42.943 1.00120.00 O +ATOM 1814 N ILE A 899 26.271 29.037 47.883 1.00 75.33 N +ATOM 1815 CA ILE A 899 26.304 28.691 49.313 1.00 65.80 C +ATOM 1816 C ILE A 899 27.361 29.406 50.139 1.00 64.64 C +ATOM 1817 O ILE A 899 27.068 29.912 51.219 1.00 70.05 O +ATOM 1818 CB ILE A 899 26.450 27.173 49.529 1.00 43.47 C +ATOM 1819 CG1 ILE A 899 25.308 26.427 48.835 1.00 62.40 C +ATOM 1820 CG2 ILE A 899 26.475 26.843 51.002 1.00 56.71 C +ATOM 1821 CD1 ILE A 899 23.909 26.883 49.223 1.00 60.09 C +ATOM 1822 N SER A 900 28.581 29.470 49.629 1.00 66.88 N +ATOM 1823 CA SER A 900 29.654 30.137 50.352 1.00 67.29 C +ATOM 1824 C SER A 900 29.289 31.585 50.662 1.00 67.66 C +ATOM 1825 O SER A 900 29.486 32.048 51.779 1.00 66.68 O +ATOM 1826 CB SER A 900 30.954 30.093 49.538 1.00 66.04 C +ATOM 1827 OG SER A 900 32.009 30.772 50.207 1.00 66.03 O +ATOM 1828 N SER A 901 28.727 32.277 49.675 1.00 69.06 N +ATOM 1829 CA SER A 901 28.360 33.682 49.819 1.00 73.94 C +ATOM 1830 C SER A 901 27.170 33.959 50.732 1.00 70.98 C +ATOM 1831 O SER A 901 27.201 34.900 51.537 1.00 66.69 O +ATOM 1832 CB SER A 901 28.138 34.320 48.444 1.00 79.40 C +ATOM 1833 OG SER A 901 29.358 34.390 47.724 1.00 96.62 O +ATOM 1834 N ILE A 902 26.113 33.168 50.599 1.00 63.68 N +ATOM 1835 CA ILE A 902 24.968 33.378 51.452 1.00 65.54 C +ATOM 1836 C ILE A 902 25.427 33.166 52.896 1.00 69.07 C +ATOM 1837 O ILE A 902 25.009 33.891 53.796 1.00 77.10 O +ATOM 1838 CB ILE A 902 23.798 32.434 51.110 1.00 74.17 C +ATOM 1839 CG1 ILE A 902 24.059 31.035 51.646 1.00 66.26 C +ATOM 1840 CG2 ILE A 902 23.546 32.417 49.607 1.00 58.72 C +ATOM 1841 CD1 ILE A 902 22.809 30.210 51.746 1.00 92.86 C +ATOM 1842 N LEU A 903 26.352 32.227 53.098 1.00 65.02 N +ATOM 1843 CA LEU A 903 26.870 31.953 54.430 1.00 59.17 C +ATOM 1844 C LEU A 903 27.761 33.073 54.928 1.00 59.34 C +ATOM 1845 O LEU A 903 27.798 33.353 56.115 1.00 64.13 O +ATOM 1846 CB LEU A 903 27.614 30.619 54.471 1.00 64.94 C +ATOM 1847 CG LEU A 903 26.769 29.341 54.317 1.00 62.45 C +ATOM 1848 CD1 LEU A 903 27.669 28.119 54.316 1.00 47.66 C +ATOM 1849 CD2 LEU A 903 25.754 29.235 55.428 1.00 56.42 C +ATOM 1850 N GLU A 904 28.465 33.732 54.016 1.00 73.27 N +ATOM 1851 CA GLU A 904 29.349 34.837 54.384 1.00 74.37 C +ATOM 1852 C GLU A 904 28.517 36.044 54.824 1.00 72.34 C +ATOM 1853 O GLU A 904 28.928 36.798 55.710 1.00 69.86 O +ATOM 1854 CB GLU A 904 30.283 35.196 53.217 1.00 80.24 C +ATOM 1855 CG GLU A 904 31.300 34.101 52.873 1.00 87.87 C +ATOM 1856 CD GLU A 904 32.208 34.455 51.692 1.00 97.84 C +ATOM 1857 OE1 GLU A 904 33.278 35.068 51.919 1.00 83.56 O +ATOM 1858 OE2 GLU A 904 31.861 34.098 50.540 1.00100.45 O +ATOM 1859 N LYS A 905 27.330 36.190 54.231 1.00 72.48 N +ATOM 1860 CA LYS A 905 26.406 37.283 54.562 1.00 75.62 C +ATOM 1861 C LYS A 905 25.697 37.042 55.901 1.00 73.77 C +ATOM 1862 O LYS A 905 24.869 37.846 56.315 1.00 70.63 O +ATOM 1863 CB LYS A 905 25.334 37.453 53.477 1.00 84.87 C +ATOM 1864 CG LYS A 905 25.798 38.010 52.134 1.00 89.24 C +ATOM 1865 CD LYS A 905 24.648 37.914 51.121 1.00100.50 C +ATOM 1866 CE LYS A 905 24.997 38.483 49.745 1.00102.05 C +ATOM 1867 NZ LYS A 905 24.964 39.973 49.704 1.00103.54 N +ATOM 1868 N GLY A 906 25.980 35.907 56.540 1.00 72.04 N +ATOM 1869 CA GLY A 906 25.379 35.602 57.827 1.00 62.99 C +ATOM 1870 C GLY A 906 24.072 34.838 57.756 1.00 63.01 C +ATOM 1871 O GLY A 906 23.455 34.556 58.781 1.00 62.79 O +ATOM 1872 N GLU A 907 23.626 34.519 56.549 1.00 55.28 N +ATOM 1873 CA GLU A 907 22.388 33.768 56.393 1.00 53.60 C +ATOM 1874 C GLU A 907 22.580 32.320 56.883 1.00 59.27 C +ATOM 1875 O GLU A 907 23.708 31.787 56.860 1.00 58.09 O +ATOM 1876 CB GLU A 907 21.969 33.797 54.929 1.00 46.36 C +ATOM 1877 CG GLU A 907 20.601 33.181 54.598 1.00 54.18 C +ATOM 1878 CD GLU A 907 20.147 33.563 53.199 1.00 71.70 C +ATOM 1879 OE1 GLU A 907 20.750 34.496 52.618 1.00 68.71 O +ATOM 1880 OE2 GLU A 907 19.199 32.937 52.675 1.00 88.46 O +ATOM 1881 N ARG A 908 21.491 31.704 57.352 1.00 48.00 N +ATOM 1882 CA ARG A 908 21.528 30.338 57.847 1.00 40.97 C +ATOM 1883 C ARG A 908 20.252 29.618 57.515 1.00 38.02 C +ATOM 1884 O ARG A 908 19.362 30.198 56.938 1.00 46.84 O +ATOM 1885 CB ARG A 908 21.752 30.313 59.356 1.00 44.56 C +ATOM 1886 CG ARG A 908 23.137 30.772 59.789 1.00 48.20 C +ATOM 1887 CD ARG A 908 24.252 29.854 59.273 1.00 38.82 C +ATOM 1888 NE ARG A 908 25.547 30.254 59.832 1.00 42.22 N +ATOM 1889 CZ ARG A 908 26.303 31.243 59.356 1.00 40.71 C +ATOM 1890 NH1 ARG A 908 25.931 31.949 58.289 1.00 32.91 N +ATOM 1891 NH2 ARG A 908 27.386 31.599 60.014 1.00 42.84 N +ATOM 1892 N LEU A 909 20.169 28.336 57.852 1.00 46.82 N +ATOM 1893 CA LEU A 909 18.967 27.573 57.552 1.00 50.32 C +ATOM 1894 C LEU A 909 17.854 28.115 58.422 1.00 55.51 C +ATOM 1895 O LEU A 909 18.109 28.615 59.515 1.00 60.61 O +ATOM 1896 CB LEU A 909 19.190 26.069 57.774 1.00 52.53 C +ATOM 1897 CG LEU A 909 20.062 25.393 56.698 1.00 54.68 C +ATOM 1898 CD1 LEU A 909 20.346 23.927 57.021 1.00 44.35 C +ATOM 1899 CD2 LEU A 909 19.360 25.494 55.356 1.00 46.03 C +ATOM 1900 N PRO A 910 16.614 28.091 57.918 1.00 57.86 N +ATOM 1901 CA PRO A 910 15.462 28.597 58.668 1.00 56.33 C +ATOM 1902 C PRO A 910 14.984 27.694 59.817 1.00 57.65 C +ATOM 1903 O PRO A 910 15.282 26.508 59.852 1.00 58.73 O +ATOM 1904 CB PRO A 910 14.409 28.753 57.573 1.00 53.42 C +ATOM 1905 CG PRO A 910 14.703 27.576 56.684 1.00 55.12 C +ATOM 1906 CD PRO A 910 16.211 27.640 56.570 1.00 47.03 C +ATOM 1907 N GLN A 911 14.242 28.284 60.753 1.00 55.96 N +ATOM 1908 CA GLN A 911 13.697 27.585 61.908 1.00 46.66 C +ATOM 1909 C GLN A 911 12.567 26.662 61.445 1.00 45.18 C +ATOM 1910 O GLN A 911 11.588 27.106 60.876 1.00 55.50 O +ATOM 1911 CB GLN A 911 13.212 28.616 62.956 1.00 40.07 C +ATOM 1912 CG GLN A 911 12.588 28.034 64.242 1.00 35.29 C +ATOM 1913 CD GLN A 911 12.434 29.055 65.415 1.00 53.57 C +ATOM 1914 OE1 GLN A 911 12.804 30.240 65.324 1.00 44.84 O +ATOM 1915 NE2 GLN A 911 11.891 28.569 66.525 1.00 46.47 N +ATOM 1916 N PRO A 912 12.747 25.344 61.584 1.00 51.11 N +ATOM 1917 CA PRO A 912 11.715 24.388 61.167 1.00 49.52 C +ATOM 1918 C PRO A 912 10.461 24.669 61.973 1.00 54.69 C +ATOM 1919 O PRO A 912 10.545 24.912 63.179 1.00 56.20 O +ATOM 1920 CB PRO A 912 12.316 23.035 61.581 1.00 40.64 C +ATOM 1921 CG PRO A 912 13.777 23.269 61.485 1.00 45.74 C +ATOM 1922 CD PRO A 912 13.936 24.642 62.098 1.00 50.93 C +ATOM 1923 N PRO A 913 9.290 24.685 61.319 1.00 55.41 N +ATOM 1924 CA PRO A 913 8.011 24.942 61.980 1.00 54.44 C +ATOM 1925 C PRO A 913 7.736 24.197 63.271 1.00 50.72 C +ATOM 1926 O PRO A 913 7.132 24.763 64.174 1.00 56.73 O +ATOM 1927 CB PRO A 913 6.973 24.611 60.898 1.00 52.36 C +ATOM 1928 CG PRO A 913 7.762 24.119 59.720 1.00 52.87 C +ATOM 1929 CD PRO A 913 9.108 24.761 59.868 1.00 57.55 C +ATOM 1930 N ILE A 914 8.208 22.961 63.392 1.00 51.85 N +ATOM 1931 CA ILE A 914 7.963 22.189 64.616 1.00 39.36 C +ATOM 1932 C ILE A 914 8.942 22.498 65.746 1.00 35.86 C +ATOM 1933 O ILE A 914 8.796 21.988 66.879 1.00 34.47 O +ATOM 1934 CB ILE A 914 8.021 20.667 64.350 1.00 46.49 C +ATOM 1935 CG1 ILE A 914 9.463 20.221 64.142 1.00 41.22 C +ATOM 1936 CG2 ILE A 914 7.183 20.294 63.127 1.00 36.42 C +ATOM 1937 CD1 ILE A 914 9.629 18.713 64.185 1.00 34.65 C +ATOM 1938 N CYS A 915 9.890 23.388 65.456 1.00 34.44 N +ATOM 1939 CA CYS A 915 10.947 23.727 66.403 1.00 43.79 C +ATOM 1940 C CYS A 915 10.785 24.842 67.394 1.00 47.38 C +ATOM 1941 O CYS A 915 10.647 26.002 67.013 1.00 52.88 O +ATOM 1942 CB CYS A 915 12.254 23.995 65.659 1.00 59.03 C +ATOM 1943 SG CYS A 915 13.108 22.535 65.086 1.00 45.18 S +ATOM 1944 N THR A 916 10.901 24.502 68.673 1.00 43.25 N +ATOM 1945 CA THR A 916 10.841 25.522 69.697 1.00 41.83 C +ATOM 1946 C THR A 916 12.155 26.259 69.542 1.00 40.20 C +ATOM 1947 O THR A 916 13.109 25.725 68.980 1.00 50.55 O +ATOM 1948 CB THR A 916 10.784 24.946 71.120 1.00 42.07 C +ATOM 1949 OG1 THR A 916 11.865 24.033 71.312 1.00 48.03 O +ATOM 1950 CG2 THR A 916 9.463 24.247 71.379 1.00 42.97 C +ATOM 1951 N ILE A 917 12.209 27.485 70.040 1.00 44.16 N +ATOM 1952 CA ILE A 917 13.423 28.276 69.949 1.00 42.89 C +ATOM 1953 C ILE A 917 14.598 27.564 70.643 1.00 38.64 C +ATOM 1954 O ILE A 917 15.731 27.744 70.247 1.00 38.32 O +ATOM 1955 CB ILE A 917 13.217 29.703 70.547 1.00 44.79 C +ATOM 1956 CG1 ILE A 917 14.450 30.564 70.242 1.00 44.21 C +ATOM 1957 CG2 ILE A 917 12.880 29.627 72.049 1.00 33.40 C +ATOM 1958 CD1 ILE A 917 14.499 31.900 70.920 1.00 50.48 C +ATOM 1959 N ASP A 918 14.303 26.758 71.664 1.00 34.19 N +ATOM 1960 CA ASP A 918 15.291 26.011 72.428 1.00 33.48 C +ATOM 1961 C ASP A 918 16.088 25.078 71.504 1.00 44.55 C +ATOM 1962 O ASP A 918 17.318 25.016 71.566 1.00 41.25 O +ATOM 1963 CB ASP A 918 14.581 25.147 73.474 1.00 34.30 C +ATOM 1964 CG ASP A 918 13.876 25.964 74.533 1.00 50.76 C +ATOM 1965 OD1 ASP A 918 12.719 26.387 74.308 1.00 43.90 O +ATOM 1966 OD2 ASP A 918 14.466 26.154 75.612 1.00 49.86 O +ATOM 1967 N VAL A 919 15.369 24.312 70.687 1.00 41.36 N +ATOM 1968 CA VAL A 919 15.988 23.379 69.761 1.00 37.02 C +ATOM 1969 C VAL A 919 16.719 24.117 68.642 1.00 44.27 C +ATOM 1970 O VAL A 919 17.839 23.766 68.298 1.00 51.26 O +ATOM 1971 CB VAL A 919 14.936 22.420 69.140 1.00 32.63 C +ATOM 1972 CG1 VAL A 919 15.531 21.657 67.948 1.00 26.21 C +ATOM 1973 CG2 VAL A 919 14.459 21.420 70.182 1.00 28.40 C +ATOM 1974 N TYR A 920 16.075 25.129 68.068 1.00 44.12 N +ATOM 1975 CA TYR A 920 16.666 25.884 66.979 1.00 40.48 C +ATOM 1976 C TYR A 920 17.936 26.617 67.388 1.00 43.47 C +ATOM 1977 O TYR A 920 18.829 26.842 66.572 1.00 51.05 O +ATOM 1978 CB TYR A 920 15.654 26.866 66.404 1.00 43.40 C +ATOM 1979 CG TYR A 920 16.181 27.634 65.221 1.00 40.15 C +ATOM 1980 CD1 TYR A 920 16.713 26.979 64.116 1.00 47.09 C +ATOM 1981 CD2 TYR A 920 16.123 29.015 65.194 1.00 50.61 C +ATOM 1982 CE1 TYR A 920 17.174 27.697 63.006 1.00 58.98 C +ATOM 1983 CE2 TYR A 920 16.574 29.739 64.097 1.00 48.19 C +ATOM 1984 CZ TYR A 920 17.099 29.078 63.014 1.00 53.26 C +ATOM 1985 OH TYR A 920 17.590 29.816 61.971 1.00 45.81 O +ATOM 1986 N MET A 921 18.022 26.970 68.659 1.00 44.36 N +ATOM 1987 CA MET A 921 19.189 27.656 69.185 1.00 45.93 C +ATOM 1988 C MET A 921 20.383 26.682 69.183 1.00 47.62 C +ATOM 1989 O MET A 921 21.546 27.110 69.162 1.00 40.44 O +ATOM 1990 CB MET A 921 18.901 28.107 70.610 1.00 45.87 C +ATOM 1991 CG MET A 921 19.877 29.101 71.158 1.00 57.18 C +ATOM 1992 SD MET A 921 19.133 30.691 71.032 1.00 80.91 S +ATOM 1993 CE MET A 921 20.355 31.474 70.081 1.00 82.49 C +ATOM 1994 N ILE A 922 20.089 25.383 69.283 1.00 40.48 N +ATOM 1995 CA ILE A 922 21.139 24.364 69.263 1.00 49.52 C +ATOM 1996 C ILE A 922 21.713 24.299 67.839 1.00 46.88 C +ATOM 1997 O ILE A 922 22.927 24.342 67.661 1.00 47.97 O +ATOM 1998 CB ILE A 922 20.622 22.946 69.653 1.00 56.34 C +ATOM 1999 CG1 ILE A 922 19.955 22.953 71.031 1.00 37.27 C +ATOM 2000 CG2 ILE A 922 21.776 21.973 69.682 1.00 48.26 C +ATOM 2001 CD1 ILE A 922 20.891 23.229 72.157 1.00 48.32 C +ATOM 2002 N MET A 923 20.830 24.241 66.841 1.00 41.32 N +ATOM 2003 CA MET A 923 21.229 24.190 65.440 1.00 40.08 C +ATOM 2004 C MET A 923 22.004 25.437 65.054 1.00 40.96 C +ATOM 2005 O MET A 923 23.027 25.358 64.389 1.00 50.36 O +ATOM 2006 CB MET A 923 20.004 24.033 64.537 1.00 34.16 C +ATOM 2007 CG MET A 923 19.175 22.782 64.835 1.00 39.27 C +ATOM 2008 SD MET A 923 17.581 22.722 63.984 1.00 53.56 S +ATOM 2009 CE MET A 923 17.994 23.546 62.618 1.00 37.06 C +ATOM 2010 N VAL A 924 21.534 26.590 65.499 1.00 46.48 N +ATOM 2011 CA VAL A 924 22.204 27.854 65.211 1.00 44.40 C +ATOM 2012 C VAL A 924 23.617 27.921 65.812 1.00 42.15 C +ATOM 2013 O VAL A 924 24.541 28.457 65.189 1.00 37.83 O +ATOM 2014 CB VAL A 924 21.321 29.049 65.685 1.00 44.34 C +ATOM 2015 CG1 VAL A 924 22.075 30.385 65.628 1.00 35.94 C +ATOM 2016 CG2 VAL A 924 20.087 29.106 64.822 1.00 25.11 C +ATOM 2017 N LYS A 925 23.794 27.352 67.001 1.00 43.48 N +ATOM 2018 CA LYS A 925 25.108 27.365 67.657 1.00 40.80 C +ATOM 2019 C LYS A 925 26.141 26.515 66.918 1.00 44.65 C +ATOM 2020 O LYS A 925 27.328 26.804 66.966 1.00 48.08 O +ATOM 2021 CB LYS A 925 25.006 26.874 69.094 1.00 40.04 C +ATOM 2022 CG LYS A 925 24.345 27.819 70.060 1.00 46.03 C +ATOM 2023 CD LYS A 925 24.275 27.160 71.438 1.00 55.99 C +ATOM 2024 CE LYS A 925 23.660 28.087 72.485 1.00 51.98 C +ATOM 2025 NZ LYS A 925 23.552 27.389 73.781 1.00 76.81 N +ATOM 2026 N CYS A 926 25.692 25.454 66.254 1.00 40.92 N +ATOM 2027 CA CYS A 926 26.593 24.584 65.506 1.00 41.05 C +ATOM 2028 C CYS A 926 27.088 25.314 64.246 1.00 46.96 C +ATOM 2029 O CYS A 926 28.036 24.862 63.592 1.00 45.06 O +ATOM 2030 CB CYS A 926 25.872 23.289 65.083 1.00 33.48 C +ATOM 2031 SG CYS A 926 25.267 22.189 66.390 1.00 43.38 S +ATOM 2032 N TRP A 927 26.435 26.436 63.924 1.00 45.45 N +ATOM 2033 CA TRP A 927 26.735 27.235 62.744 1.00 34.61 C +ATOM 2034 C TRP A 927 27.444 28.573 62.966 1.00 37.33 C +ATOM 2035 O TRP A 927 27.432 29.442 62.087 1.00 38.69 O +ATOM 2036 CB TRP A 927 25.463 27.442 61.932 1.00 29.93 C +ATOM 2037 CG TRP A 927 24.792 26.160 61.532 1.00 44.93 C +ATOM 2038 CD1 TRP A 927 25.390 24.946 61.346 1.00 42.64 C +ATOM 2039 CD2 TRP A 927 23.389 25.950 61.319 1.00 35.04 C +ATOM 2040 NE1 TRP A 927 24.450 23.991 61.042 1.00 45.36 N +ATOM 2041 CE2 TRP A 927 23.212 24.576 61.020 1.00 40.08 C +ATOM 2042 CE3 TRP A 927 22.262 26.783 61.364 1.00 35.22 C +ATOM 2043 CZ2 TRP A 927 21.950 24.010 60.762 1.00 45.51 C +ATOM 2044 CZ3 TRP A 927 20.986 26.217 61.108 1.00 32.98 C +ATOM 2045 CH2 TRP A 927 20.850 24.845 60.811 1.00 41.20 C +ATOM 2046 N MET A 928 28.059 28.736 64.134 1.00 40.15 N +ATOM 2047 CA MET A 928 28.826 29.942 64.452 1.00 47.61 C +ATOM 2048 C MET A 928 30.069 29.919 63.561 1.00 53.00 C +ATOM 2049 O MET A 928 30.506 28.848 63.160 1.00 61.95 O +ATOM 2050 CB MET A 928 29.311 29.893 65.901 1.00 42.38 C +ATOM 2051 CG MET A 928 28.229 29.672 66.947 1.00 60.23 C +ATOM 2052 SD MET A 928 27.304 31.160 67.360 1.00 64.93 S +ATOM 2053 CE MET A 928 28.256 31.741 68.635 1.00 54.96 C +ATOM 2054 N ILE A 929 30.637 31.086 63.259 1.00 62.12 N +ATOM 2055 CA ILE A 929 31.842 31.180 62.430 1.00 54.18 C +ATOM 2056 C ILE A 929 33.024 30.579 63.193 1.00 57.90 C +ATOM 2057 O ILE A 929 33.742 29.730 62.663 1.00 66.53 O +ATOM 2058 CB ILE A 929 32.156 32.670 62.019 1.00 68.40 C +ATOM 2059 CG1 ILE A 929 31.554 33.002 60.647 1.00 65.06 C +ATOM 2060 CG2 ILE A 929 33.667 32.920 61.938 1.00 84.32 C +ATOM 2061 CD1 ILE A 929 30.052 32.974 60.594 1.00 82.00 C +ATOM 2062 N ASP A 930 33.217 31.013 64.435 1.00 56.88 N +ATOM 2063 CA ASP A 930 34.305 30.507 65.274 1.00 60.72 C +ATOM 2064 C ASP A 930 33.981 29.057 65.674 1.00 65.68 C +ATOM 2065 O ASP A 930 33.073 28.810 66.471 1.00 69.29 O +ATOM 2066 CB ASP A 930 34.464 31.396 66.516 1.00 49.19 C +ATOM 2067 CG ASP A 930 35.653 31.008 67.367 1.00 76.52 C +ATOM 2068 OD1 ASP A 930 36.796 31.051 66.858 1.00 91.04 O +ATOM 2069 OD2 ASP A 930 35.449 30.672 68.554 1.00 85.32 O +ATOM 2070 N ALA A 931 34.725 28.106 65.111 1.00 64.45 N +ATOM 2071 CA ALA A 931 34.500 26.684 65.363 1.00 54.95 C +ATOM 2072 C ALA A 931 34.458 26.271 66.836 1.00 50.32 C +ATOM 2073 O ALA A 931 33.625 25.440 67.206 1.00 44.54 O +ATOM 2074 CB ALA A 931 35.506 25.829 64.578 1.00 55.27 C +ATOM 2075 N ASP A 932 35.327 26.852 67.668 1.00 45.65 N +ATOM 2076 CA ASP A 932 35.351 26.541 69.109 1.00 49.79 C +ATOM 2077 C ASP A 932 34.110 27.039 69.846 1.00 51.78 C +ATOM 2078 O ASP A 932 33.817 26.598 70.951 1.00 56.79 O +ATOM 2079 CB ASP A 932 36.587 27.131 69.795 1.00 63.01 C +ATOM 2080 CG ASP A 932 37.896 26.559 69.261 1.00 84.76 C +ATOM 2081 OD1 ASP A 932 38.005 25.320 69.088 1.00 75.16 O +ATOM 2082 OD2 ASP A 932 38.823 27.367 69.024 1.00 81.12 O +ATOM 2083 N SER A 933 33.415 28.002 69.259 1.00 49.93 N +ATOM 2084 CA SER A 933 32.211 28.522 69.872 1.00 53.57 C +ATOM 2085 C SER A 933 31.081 27.511 69.739 1.00 55.00 C +ATOM 2086 O SER A 933 30.162 27.491 70.562 1.00 53.86 O +ATOM 2087 CB SER A 933 31.808 29.847 69.227 1.00 53.41 C +ATOM 2088 OG SER A 933 32.645 30.891 69.698 1.00 74.85 O +ATOM 2089 N ARG A 934 31.151 26.669 68.709 1.00 41.41 N +ATOM 2090 CA ARG A 934 30.115 25.672 68.505 1.00 42.43 C +ATOM 2091 C ARG A 934 30.166 24.667 69.635 1.00 39.42 C +ATOM 2092 O ARG A 934 31.171 24.577 70.336 1.00 41.44 O +ATOM 2093 CB ARG A 934 30.315 24.946 67.189 1.00 36.51 C +ATOM 2094 CG ARG A 934 30.461 25.871 66.050 1.00 46.26 C +ATOM 2095 CD ARG A 934 30.808 25.141 64.794 1.00 40.38 C +ATOM 2096 NE ARG A 934 31.186 26.119 63.780 1.00 60.06 N +ATOM 2097 CZ ARG A 934 32.044 25.902 62.794 1.00 46.49 C +ATOM 2098 NH1 ARG A 934 32.651 24.729 62.664 1.00 35.72 N +ATOM 2099 NH2 ARG A 934 32.230 26.846 61.896 1.00 32.88 N +ATOM 2100 N PRO A 935 29.040 23.997 69.909 1.00 38.15 N +ATOM 2101 CA PRO A 935 29.044 23.006 70.985 1.00 39.62 C +ATOM 2102 C PRO A 935 29.889 21.789 70.607 1.00 46.52 C +ATOM 2103 O PRO A 935 30.304 21.608 69.449 1.00 42.39 O +ATOM 2104 CB PRO A 935 27.563 22.623 71.127 1.00 29.89 C +ATOM 2105 CG PRO A 935 26.919 23.046 69.850 1.00 42.50 C +ATOM 2106 CD PRO A 935 27.670 24.268 69.425 1.00 37.33 C +ATOM 2107 N LYS A 936 30.145 20.968 71.609 1.00 43.51 N +ATOM 2108 CA LYS A 936 30.903 19.756 71.440 1.00 44.28 C +ATOM 2109 C LYS A 936 29.893 18.631 71.435 1.00 44.64 C +ATOM 2110 O LYS A 936 28.814 18.754 72.034 1.00 41.04 O +ATOM 2111 CB LYS A 936 31.893 19.586 72.600 1.00 39.02 C +ATOM 2112 CG LYS A 936 32.971 20.676 72.637 1.00 47.20 C +ATOM 2113 CD LYS A 936 33.993 20.415 73.748 1.00 75.87 C +ATOM 2114 CE LYS A 936 35.002 21.560 73.915 1.00 77.64 C +ATOM 2115 NZ LYS A 936 34.375 22.796 74.471 1.00 85.90 N +ATOM 2116 N PHE A 937 30.223 17.545 70.737 1.00 46.58 N +ATOM 2117 CA PHE A 937 29.336 16.401 70.681 1.00 36.52 C +ATOM 2118 C PHE A 937 28.941 15.916 72.086 1.00 39.44 C +ATOM 2119 O PHE A 937 27.763 15.612 72.328 1.00 40.59 O +ATOM 2120 CB PHE A 937 29.941 15.279 69.838 1.00 35.72 C +ATOM 2121 CG PHE A 937 29.852 15.530 68.364 1.00 35.87 C +ATOM 2122 CD1 PHE A 937 28.613 15.652 67.743 1.00 35.97 C +ATOM 2123 CD2 PHE A 937 31.006 15.692 67.601 1.00 40.42 C +ATOM 2124 CE1 PHE A 937 28.522 15.938 66.381 1.00 42.10 C +ATOM 2125 CE2 PHE A 937 30.927 15.981 66.234 1.00 33.24 C +ATOM 2126 CZ PHE A 937 29.678 16.105 65.629 1.00 55.65 C +ATOM 2127 N ARG A 938 29.884 15.922 73.032 1.00 30.91 N +ATOM 2128 CA ARG A 938 29.534 15.483 74.380 1.00 35.47 C +ATOM 2129 C ARG A 938 28.443 16.392 74.989 1.00 38.99 C +ATOM 2130 O ARG A 938 27.590 15.925 75.754 1.00 40.29 O +ATOM 2131 CB ARG A 938 30.766 15.383 75.297 1.00 33.40 C +ATOM 2132 CG ARG A 938 31.543 16.685 75.490 1.00 56.97 C +ATOM 2133 CD ARG A 938 32.552 16.596 76.620 1.00 63.24 C +ATOM 2134 NE ARG A 938 31.968 16.105 77.880 1.00 88.47 N +ATOM 2135 CZ ARG A 938 31.306 16.844 78.776 1.00 84.19 C +ATOM 2136 NH1 ARG A 938 30.836 16.271 79.876 1.00 86.37 N +ATOM 2137 NH2 ARG A 938 31.098 18.144 78.586 1.00 81.25 N +ATOM 2138 N GLU A 939 28.430 17.670 74.607 1.00 37.26 N +ATOM 2139 CA GLU A 939 27.409 18.594 75.118 1.00 39.02 C +ATOM 2140 C GLU A 939 26.082 18.416 74.397 1.00 42.19 C +ATOM 2141 O GLU A 939 25.022 18.536 75.014 1.00 41.43 O +ATOM 2142 CB GLU A 939 27.848 20.045 74.999 1.00 27.30 C +ATOM 2143 CG GLU A 939 28.987 20.415 75.928 1.00 33.07 C +ATOM 2144 CD GLU A 939 29.757 21.607 75.406 1.00 46.40 C +ATOM 2145 OE1 GLU A 939 29.504 21.991 74.235 1.00 38.96 O +ATOM 2146 OE2 GLU A 939 30.598 22.160 76.157 1.00 54.12 O +ATOM 2147 N LEU A 940 26.141 18.144 73.094 1.00 44.41 N +ATOM 2148 CA LEU A 940 24.929 17.926 72.314 1.00 35.45 C +ATOM 2149 C LEU A 940 24.155 16.743 72.898 1.00 36.59 C +ATOM 2150 O LEU A 940 22.929 16.760 72.918 1.00 41.71 O +ATOM 2151 CB LEU A 940 25.269 17.627 70.852 1.00 31.78 C +ATOM 2152 CG LEU A 940 25.457 18.719 69.789 1.00 35.75 C +ATOM 2153 CD1 LEU A 940 24.419 19.821 69.948 1.00 30.93 C +ATOM 2154 CD2 LEU A 940 26.801 19.285 69.834 1.00 45.73 C +ATOM 2155 N ILE A 941 24.881 15.737 73.393 1.00 33.71 N +ATOM 2156 CA ILE A 941 24.288 14.532 73.980 1.00 32.37 C +ATOM 2157 C ILE A 941 23.479 14.880 75.216 1.00 37.88 C +ATOM 2158 O ILE A 941 22.333 14.455 75.342 1.00 48.34 O +ATOM 2159 CB ILE A 941 25.374 13.524 74.380 1.00 34.04 C +ATOM 2160 CG1 ILE A 941 26.124 13.043 73.145 1.00 27.29 C +ATOM 2161 CG2 ILE A 941 24.778 12.333 75.163 1.00 18.00 C +ATOM 2162 CD1 ILE A 941 27.371 12.199 73.497 1.00 28.95 C +ATOM 2163 N ILE A 942 24.093 15.649 76.123 1.00 45.39 N +ATOM 2164 CA ILE A 942 23.469 16.118 77.375 1.00 38.61 C +ATOM 2165 C ILE A 942 22.218 16.939 77.033 1.00 33.47 C +ATOM 2166 O ILE A 942 21.123 16.627 77.482 1.00 34.41 O +ATOM 2167 CB ILE A 942 24.473 17.007 78.179 1.00 41.34 C +ATOM 2168 CG1 ILE A 942 25.632 16.146 78.669 1.00 38.77 C +ATOM 2169 CG2 ILE A 942 23.795 17.679 79.392 1.00 36.18 C +ATOM 2170 CD1 ILE A 942 26.789 16.937 79.223 1.00 30.80 C +ATOM 2171 N GLU A 943 22.391 17.960 76.198 1.00 28.84 N +ATOM 2172 CA GLU A 943 21.291 18.824 75.784 1.00 30.47 C +ATOM 2173 C GLU A 943 20.089 18.096 75.233 1.00 35.87 C +ATOM 2174 O GLU A 943 18.982 18.214 75.772 1.00 40.99 O +ATOM 2175 CB GLU A 943 21.762 19.871 74.779 1.00 35.02 C +ATOM 2176 CG GLU A 943 22.617 20.986 75.404 1.00 39.86 C +ATOM 2177 CD GLU A 943 22.041 21.483 76.733 1.00 77.41 C +ATOM 2178 OE1 GLU A 943 20.966 22.134 76.724 1.00 85.94 O +ATOM 2179 OE2 GLU A 943 22.660 21.205 77.789 1.00 72.26 O +ATOM 2180 N PHE A 944 20.300 17.320 74.179 1.00 38.26 N +ATOM 2181 CA PHE A 944 19.202 16.581 73.597 1.00 31.16 C +ATOM 2182 C PHE A 944 18.686 15.504 74.553 1.00 41.19 C +ATOM 2183 O PHE A 944 17.497 15.148 74.523 1.00 41.21 O +ATOM 2184 CB PHE A 944 19.590 16.017 72.237 1.00 24.37 C +ATOM 2185 CG PHE A 944 19.595 17.046 71.138 1.00 27.04 C +ATOM 2186 CD1 PHE A 944 18.411 17.457 70.537 1.00 28.88 C +ATOM 2187 CD2 PHE A 944 20.767 17.593 70.701 1.00 22.64 C +ATOM 2188 CE1 PHE A 944 18.416 18.399 69.516 1.00 26.21 C +ATOM 2189 CE2 PHE A 944 20.781 18.539 69.678 1.00 30.12 C +ATOM 2190 CZ PHE A 944 19.597 18.942 69.082 1.00 25.91 C +ATOM 2191 N SER A 945 19.532 15.027 75.459 1.00 32.00 N +ATOM 2192 CA SER A 945 19.027 14.020 76.389 1.00 34.64 C +ATOM 2193 C SER A 945 17.989 14.623 77.342 1.00 35.94 C +ATOM 2194 O SER A 945 16.975 13.992 77.616 1.00 40.02 O +ATOM 2195 CB SER A 945 20.150 13.365 77.177 1.00 23.33 C +ATOM 2196 OG SER A 945 19.937 11.977 77.248 1.00 58.22 O +ATOM 2197 N LYS A 946 18.247 15.833 77.850 1.00 37.03 N +ATOM 2198 CA LYS A 946 17.310 16.518 78.758 1.00 32.11 C +ATOM 2199 C LYS A 946 15.985 16.725 78.029 1.00 35.11 C +ATOM 2200 O LYS A 946 14.945 16.394 78.556 1.00 45.42 O +ATOM 2201 CB LYS A 946 17.836 17.890 79.192 1.00 29.76 C +ATOM 2202 CG LYS A 946 19.123 17.913 80.016 1.00 36.53 C +ATOM 2203 CD LYS A 946 19.429 19.361 80.407 1.00 41.91 C +ATOM 2204 CE LYS A 946 20.719 19.533 81.173 1.00 70.01 C +ATOM 2205 NZ LYS A 946 21.235 20.938 81.036 1.00 67.11 N +ATOM 2206 N MET A 947 16.040 17.250 76.805 1.00 31.98 N +ATOM 2207 CA MET A 947 14.850 17.472 75.994 1.00 33.38 C +ATOM 2208 C MET A 947 14.133 16.168 75.714 1.00 37.66 C +ATOM 2209 O MET A 947 12.928 16.142 75.542 1.00 43.14 O +ATOM 2210 CB MET A 947 15.213 18.100 74.639 1.00 27.03 C +ATOM 2211 CG MET A 947 15.830 19.490 74.725 1.00 26.82 C +ATOM 2212 SD MET A 947 16.241 20.172 73.148 1.00 42.66 S +ATOM 2213 CE MET A 947 16.471 21.663 73.619 1.00 27.60 C +ATOM 2214 N ALA A 948 14.874 15.079 75.615 1.00 40.01 N +ATOM 2215 CA ALA A 948 14.223 13.812 75.319 1.00 42.39 C +ATOM 2216 C ALA A 948 13.339 13.324 76.461 1.00 42.96 C +ATOM 2217 O ALA A 948 12.431 12.534 76.234 1.00 42.41 O +ATOM 2218 CB ALA A 948 15.245 12.759 74.944 1.00 38.29 C +ATOM 2219 N ARG A 949 13.589 13.814 77.673 1.00 42.09 N +ATOM 2220 CA ARG A 949 12.806 13.409 78.839 1.00 47.73 C +ATOM 2221 C ARG A 949 11.431 14.074 78.847 1.00 50.58 C +ATOM 2222 O ARG A 949 10.515 13.617 79.536 1.00 51.13 O +ATOM 2223 CB ARG A 949 13.547 13.738 80.138 1.00 49.42 C +ATOM 2224 CG ARG A 949 14.915 13.105 80.262 1.00 63.41 C +ATOM 2225 CD ARG A 949 15.643 13.621 81.489 1.00 71.71 C +ATOM 2226 NE ARG A 949 15.167 12.973 82.704 1.00 89.72 N +ATOM 2227 CZ ARG A 949 15.696 11.865 83.216 1.00100.01 C +ATOM 2228 NH1 ARG A 949 16.727 11.278 82.617 1.00 83.06 N +ATOM 2229 NH2 ARG A 949 15.202 11.351 84.336 1.00 95.80 N +ATOM 2230 N ASP A 950 11.286 15.132 78.052 1.00 43.83 N +ATOM 2231 CA ASP A 950 10.025 15.859 77.960 1.00 42.05 C +ATOM 2232 C ASP A 950 9.888 16.435 76.560 1.00 39.84 C +ATOM 2233 O ASP A 950 9.825 17.652 76.389 1.00 39.55 O +ATOM 2234 CB ASP A 950 10.005 16.983 78.998 1.00 51.48 C +ATOM 2235 CG ASP A 950 8.639 17.615 79.156 1.00 58.95 C +ATOM 2236 OD1 ASP A 950 7.624 16.976 78.793 1.00 55.22 O +ATOM 2237 OD2 ASP A 950 8.589 18.759 79.655 1.00 62.28 O +ATOM 2238 N PRO A 951 9.739 15.551 75.551 1.00 40.81 N +ATOM 2239 CA PRO A 951 9.599 15.784 74.103 1.00 36.20 C +ATOM 2240 C PRO A 951 8.714 16.936 73.658 1.00 37.25 C +ATOM 2241 O PRO A 951 9.136 17.804 72.904 1.00 45.03 O +ATOM 2242 CB PRO A 951 9.006 14.466 73.591 1.00 38.69 C +ATOM 2243 CG PRO A 951 9.428 13.443 74.585 1.00 30.83 C +ATOM 2244 CD PRO A 951 9.386 14.157 75.897 1.00 30.56 C +ATOM 2245 N GLN A 952 7.462 16.904 74.098 1.00 48.37 N +ATOM 2246 CA GLN A 952 6.474 17.902 73.714 1.00 47.07 C +ATOM 2247 C GLN A 952 6.749 19.343 74.138 1.00 44.39 C +ATOM 2248 O GLN A 952 6.193 20.273 73.559 1.00 49.87 O +ATOM 2249 CB GLN A 952 5.099 17.426 74.141 1.00 58.06 C +ATOM 2250 CG GLN A 952 4.902 15.952 73.801 1.00 64.13 C +ATOM 2251 CD GLN A 952 3.465 15.569 73.547 1.00 69.01 C +ATOM 2252 OE1 GLN A 952 3.191 14.495 73.009 1.00 72.48 O +ATOM 2253 NE2 GLN A 952 2.533 16.442 73.929 1.00 77.08 N +ATOM 2254 N ARG A 953 7.642 19.536 75.103 1.00 38.38 N +ATOM 2255 CA ARG A 953 8.006 20.885 75.526 1.00 41.33 C +ATOM 2256 C ARG A 953 8.999 21.472 74.539 1.00 46.11 C +ATOM 2257 O ARG A 953 9.222 22.690 74.520 1.00 41.69 O +ATOM 2258 CB ARG A 953 8.656 20.859 76.913 1.00 42.06 C +ATOM 2259 CG ARG A 953 9.232 22.194 77.380 1.00 40.58 C +ATOM 2260 CD ARG A 953 9.817 22.082 78.784 1.00 45.08 C +ATOM 2261 NE ARG A 953 10.380 23.346 79.259 1.00 54.96 N +ATOM 2262 CZ ARG A 953 10.877 23.539 80.480 1.00 53.15 C +ATOM 2263 NH1 ARG A 953 10.872 22.559 81.373 1.00 54.51 N +ATOM 2264 NH2 ARG A 953 11.461 24.687 80.782 1.00 56.52 N +ATOM 2265 N TYR A 954 9.595 20.604 73.717 1.00 45.84 N +ATOM 2266 CA TYR A 954 10.605 21.050 72.768 1.00 45.23 C +ATOM 2267 C TYR A 954 10.288 20.963 71.285 1.00 42.43 C +ATOM 2268 O TYR A 954 10.906 21.671 70.509 1.00 40.53 O +ATOM 2269 CB TYR A 954 11.936 20.393 73.097 1.00 41.53 C +ATOM 2270 CG TYR A 954 12.363 20.693 74.503 1.00 32.06 C +ATOM 2271 CD1 TYR A 954 12.926 21.926 74.837 1.00 36.24 C +ATOM 2272 CD2 TYR A 954 12.170 19.763 75.507 1.00 33.08 C +ATOM 2273 CE1 TYR A 954 13.286 22.217 76.148 1.00 48.55 C +ATOM 2274 CE2 TYR A 954 12.515 20.041 76.822 1.00 30.78 C +ATOM 2275 CZ TYR A 954 13.076 21.269 77.141 1.00 48.37 C +ATOM 2276 OH TYR A 954 13.429 21.530 78.454 1.00 43.57 O +ATOM 2277 N LEU A 955 9.380 20.071 70.885 1.00 36.81 N +ATOM 2278 CA LEU A 955 8.962 19.977 69.478 1.00 44.26 C +ATOM 2279 C LEU A 955 7.430 19.979 69.438 1.00 47.79 C +ATOM 2280 O LEU A 955 6.788 19.266 70.208 1.00 53.16 O +ATOM 2281 CB LEU A 955 9.513 18.710 68.808 1.00 44.08 C +ATOM 2282 CG LEU A 955 11.042 18.649 68.728 1.00 45.99 C +ATOM 2283 CD1 LEU A 955 11.513 17.281 68.294 1.00 37.54 C +ATOM 2284 CD2 LEU A 955 11.549 19.735 67.798 1.00 31.30 C +ATOM 2285 N VAL A 956 6.836 20.779 68.560 1.00 45.47 N +ATOM 2286 CA VAL A 956 5.375 20.832 68.486 1.00 52.78 C +ATOM 2287 C VAL A 956 4.863 20.158 67.203 1.00 53.17 C +ATOM 2288 O VAL A 956 4.915 20.717 66.101 1.00 55.14 O +ATOM 2289 CB VAL A 956 4.854 22.303 68.681 1.00 53.97 C +ATOM 2290 CG1 VAL A 956 5.584 22.941 69.856 1.00 45.35 C +ATOM 2291 CG2 VAL A 956 5.101 23.162 67.451 1.00 75.38 C +ATOM 2292 N ILE A 957 4.401 18.924 67.343 1.00 56.03 N +ATOM 2293 CA ILE A 957 3.944 18.169 66.179 1.00 57.87 C +ATOM 2294 C ILE A 957 2.466 17.847 66.285 1.00 66.18 C +ATOM 2295 O ILE A 957 2.038 17.212 67.258 1.00 66.05 O +ATOM 2296 CB ILE A 957 4.765 16.874 66.035 1.00 53.85 C +ATOM 2297 CG1 ILE A 957 6.244 17.213 65.849 1.00 54.12 C +ATOM 2298 CG2 ILE A 957 4.263 16.042 64.873 1.00 54.82 C +ATOM 2299 CD1 ILE A 957 7.150 16.007 66.038 1.00 51.62 C +ATOM 2300 N GLN A 958 1.709 18.223 65.249 1.00 71.66 N +ATOM 2301 CA GLN A 958 0.257 18.028 65.226 1.00 73.95 C +ATOM 2302 C GLN A 958 -0.255 16.757 65.881 1.00 73.71 C +ATOM 2303 O GLN A 958 -0.976 16.824 66.878 1.00 85.17 O +ATOM 2304 CB GLN A 958 -0.311 18.205 63.814 1.00 86.01 C +ATOM 2305 CG GLN A 958 -0.287 19.673 63.331 1.00 96.70 C +ATOM 2306 CD GLN A 958 -0.889 19.883 61.938 1.00109.06 C +ATOM 2307 OE1 GLN A 958 -1.102 21.024 61.501 1.00 92.87 O +ATOM 2308 NE2 GLN A 958 -1.157 18.782 61.234 1.00108.78 N +ATOM 2309 N GLY A 959 0.175 15.606 65.394 1.00 67.82 N +ATOM 2310 CA GLY A 959 -0.286 14.372 65.993 1.00 75.47 C +ATOM 2311 C GLY A 959 0.354 14.001 67.311 1.00 83.33 C +ATOM 2312 O GLY A 959 -0.306 13.944 68.348 1.00 85.18 O +ATOM 2313 N ASP A 960 1.659 13.769 67.258 1.00 91.00 N +ATOM 2314 CA ASP A 960 2.460 13.364 68.408 1.00 97.35 C +ATOM 2315 C ASP A 960 1.929 12.134 69.151 1.00104.78 C +ATOM 2316 O ASP A 960 1.663 12.148 70.363 1.00105.25 O +ATOM 2317 CB ASP A 960 2.754 14.536 69.337 1.00 88.07 C +ATOM 2318 CG ASP A 960 4.243 14.778 69.480 1.00 82.75 C +ATOM 2319 OD1 ASP A 960 4.663 15.953 69.615 1.00 94.90 O +ATOM 2320 OD2 ASP A 960 4.991 13.776 69.441 1.00 44.80 O +ATOM 2321 N GLU A 961 1.813 11.070 68.357 1.00110.50 N +ATOM 2322 CA GLU A 961 1.346 9.741 68.738 1.00113.27 C +ATOM 2323 C GLU A 961 1.223 9.033 67.376 1.00116.78 C +ATOM 2324 O GLU A 961 2.233 8.581 66.814 1.00115.73 O +ATOM 2325 CB GLU A 961 -0.007 9.818 69.456 0.00107.62 C +ATOM 2326 CG GLU A 961 -0.443 8.523 70.136 0.00103.48 C +ATOM 2327 CD GLU A 961 -1.365 7.680 69.274 0.00107.05 C +ATOM 2328 OE1 GLU A 961 -2.389 8.215 68.800 0.00103.70 O +ATOM 2329 OE2 GLU A 961 -1.070 6.483 69.077 0.00111.53 O +ATOM 2330 N ARG A 962 0.014 9.028 66.808 1.00116.88 N +ATOM 2331 CA ARG A 962 -0.230 8.407 65.500 1.00116.76 C +ATOM 2332 C ARG A 962 -1.170 9.182 64.565 1.00116.92 C +ATOM 2333 O ARG A 962 -0.910 9.277 63.358 1.00117.27 O +ATOM 2334 CB ARG A 962 -0.771 6.982 65.655 0.00110.04 C +ATOM 2335 CG ARG A 962 0.287 5.908 65.839 0.00112.94 C +ATOM 2336 CD ARG A 962 -0.228 4.561 65.346 0.00104.53 C +ATOM 2337 NE ARG A 962 -0.509 4.587 63.911 0.00110.32 N +ATOM 2338 CZ ARG A 962 -1.144 3.627 63.244 0.00109.74 C +ATOM 2339 NH1 ARG A 962 -1.347 3.751 61.939 0.00111.50 N +ATOM 2340 NH2 ARG A 962 -1.581 2.546 63.876 0.00106.68 N +ATOM 2341 N MET A 963 -2.247 9.735 65.129 1.00116.91 N +ATOM 2342 CA MET A 963 -3.268 10.474 64.371 1.00115.26 C +ATOM 2343 C MET A 963 -4.108 9.501 63.556 1.00115.17 C +ATOM 2344 O MET A 963 -4.240 9.645 62.335 1.00114.82 O +ATOM 2345 CB MET A 963 -2.650 11.521 63.434 0.00107.81 C +ATOM 2346 CG MET A 963 -2.284 12.822 64.096 0.00109.34 C +ATOM 2347 SD MET A 963 -1.739 14.074 62.916 0.00105.34 S +ATOM 2348 CE MET A 963 -3.220 15.074 62.781 0.00108.60 C +ATOM 2349 N HIS A 964 -4.647 8.496 64.241 1.00112.44 N +ATOM 2350 CA HIS A 964 -5.470 7.475 63.606 1.00115.68 C +ATOM 2351 C HIS A 964 -6.806 8.052 63.112 1.00116.16 C +ATOM 2352 O HIS A 964 -7.013 8.227 61.906 1.00114.87 O +ATOM 2353 CB HIS A 964 -5.725 6.329 64.593 1.00113.98 C +ATOM 2354 CG HIS A 964 -5.734 4.971 63.957 1.00112.53 C +ATOM 2355 ND1 HIS A 964 -5.380 3.830 64.649 1.00113.68 N +ATOM 2356 CD2 HIS A 964 -6.032 4.572 62.699 1.00105.38 C +ATOM 2357 CE1 HIS A 964 -5.457 2.788 63.840 1.00114.57 C +ATOM 2358 NE2 HIS A 964 -5.850 3.209 62.651 1.00113.82 N +TER 2359 HIS A 964 +HETATM 2360 C1 AQ4 A 999 29.552 -1.989 53.496 1.00 82.82 C +HETATM 2361 C2 AQ4 A 999 28.841 -1.022 53.432 1.00 79.21 C +HETATM 2362 C3 AQ4 A 999 27.989 0.094 53.366 1.00 77.10 C +HETATM 2363 C4 AQ4 A 999 26.606 -0.119 53.323 1.00 78.64 C +HETATM 2364 C5 AQ4 A 999 25.725 0.972 53.258 1.00 75.72 C +HETATM 2365 N1 AQ4 A 999 24.289 0.712 53.215 1.00 63.33 N +HETATM 2366 C6 AQ4 A 999 23.410 -0.217 53.908 1.00 56.92 C +HETATM 2367 C7 AQ4 A 999 22.037 -0.309 53.572 1.00 52.23 C +HETATM 2368 C8 AQ4 A 999 21.501 0.476 52.546 1.00 48.18 C +HETATM 2369 C9 AQ4 A 999 20.143 0.376 52.218 1.00 52.11 C +HETATM 2370 O1 AQ4 A 999 19.589 1.220 51.120 1.00 82.48 O +HETATM 2371 C10 AQ4 A 999 20.550 1.362 50.041 1.00 83.98 C +HETATM 2372 C11 AQ4 A 999 20.235 2.645 49.262 1.00 91.80 C +HETATM 2373 O2 AQ4 A 999 18.990 2.485 48.543 1.00 96.57 O +HETATM 2374 C12 AQ4 A 999 17.712 2.618 49.399 1.00 88.53 C +HETATM 2375 C13 AQ4 A 999 19.301 -0.535 52.923 1.00 52.73 C +HETATM 2376 O3 AQ4 A 999 17.828 -0.679 52.597 1.00 83.95 O +HETATM 2377 C14 AQ4 A 999 17.227 0.601 52.220 1.00 98.66 C +HETATM 2378 C15 AQ4 A 999 15.703 0.494 52.066 1.00102.19 C +HETATM 2379 O4 AQ4 A 999 15.108 0.167 53.335 1.00 79.31 O +HETATM 2380 C16 AQ4 A 999 13.843 -0.695 53.221 1.00 92.17 C +HETATM 2381 C17 AQ4 A 999 19.845 -1.318 53.942 1.00 59.83 C +HETATM 2382 C18 AQ4 A 999 21.199 -1.222 54.264 1.00 53.51 C +HETATM 2383 N2 AQ4 A 999 21.747 -2.039 55.319 1.00 50.53 N +HETATM 2384 C19 AQ4 A 999 23.117 -1.934 55.642 1.00 65.28 C +HETATM 2385 N3 AQ4 A 999 23.943 -1.023 54.940 1.00 44.57 N +HETATM 2386 C20 AQ4 A 999 26.234 2.292 53.236 1.00 77.38 C +HETATM 2387 C21 AQ4 A 999 27.625 2.509 53.279 1.00 70.00 C +HETATM 2388 C22 AQ4 A 999 28.508 1.410 53.344 1.00 71.32 C +HETATM 2389 O HOH A 1 32.732 20.638 57.020 1.00 49.98 O +HETATM 2390 O HOH A 2 32.882 9.700 55.317 1.00 47.81 O +HETATM 2391 O HOH A 3 27.504 -1.066 65.946 1.00 58.30 O +HETATM 2392 O HOH A 4 25.698 20.050 48.908 1.00 59.48 O +HETATM 2393 O HOH A 5 23.562 36.184 60.778 1.00 53.83 O +HETATM 2394 O HOH A 6 33.892 18.248 58.731 1.00 38.37 O +HETATM 2395 O HOH A 7 10.334 25.073 74.952 1.00 39.68 O +HETATM 2396 O HOH A 8 27.903 24.827 53.992 1.00 43.63 O +HETATM 2397 O HOH A 9 18.941 -2.491 68.885 1.00 52.41 O +HETATM 2398 O HOH A 10 25.979 -0.494 56.755 1.00 80.23 O +HETATM 2399 O HOH A 11 28.366 -5.361 64.274 1.00 82.86 O +HETATM 2400 O HOH A 12 22.492 -8.282 61.348 1.00 38.44 O +HETATM 2401 O HOH A 13 13.333 18.933 80.447 1.00 54.89 O +HETATM 2402 O HOH A 14 25.457 24.140 55.088 1.00 50.80 O +HETATM 2403 O HOH A 15 18.280 33.231 57.782 1.00 78.01 O +HETATM 2404 O HOH A 16 30.582 -0.221 65.350 1.00 40.66 O +HETATM 2405 O HOH A 17 32.987 24.038 72.100 1.00 63.73 O +HETATM 2406 O HOH A 18 9.251 21.560 60.778 1.00 45.40 O +HETATM 2407 O HOH A 19 -21.187 4.756 70.193 1.00 66.85 O +HETATM 2408 O HOH A 20 18.877 25.444 74.214 1.00 60.04 O +CONECT 2360 2361 +CONECT 2371 2370 2372 +CONECT 2372 2371 2373 +CONECT 2374 2373 +CONECT 2375 2369 2376 2381 +CONECT 2377 2376 2378 +CONECT 2378 2377 2379 +CONECT 2380 2379 +CONECT 2381 2375 2382 +CONECT 2382 2367 2381 2383 +CONECT 2384 2383 2385 +CONECT 2361 2360 2362 +CONECT 2386 2364 2387 +CONECT 2387 2386 2388 +CONECT 2388 2362 2387 +CONECT 2362 2361 2363 2388 +CONECT 2363 2362 2364 +CONECT 2364 2363 2365 2386 +CONECT 2366 2365 2367 2385 +CONECT 2367 2366 2368 2382 +CONECT 2368 2367 2369 +CONECT 2369 2368 2370 2375 +CONECT 2365 2364 2366 +CONECT 2383 2382 2384 +CONECT 2385 2366 2384 +CONECT 2370 2369 2371 +CONECT 2373 2372 2374 +CONECT 2376 2375 2377 +CONECT 2379 2378 2380 +END diff --git a/kinomodel/data/docking/prepared_receptor.oeb b/kinomodel/data/docking/prepared_receptor.oeb index 41cdb85..665ffaf 100644 Binary files a/kinomodel/data/docking/prepared_receptor.oeb and b/kinomodel/data/docking/prepared_receptor.oeb differ diff --git a/kinomodel/features/protein.py b/kinomodel/features/protein.py index b5b299a..f6f44b7 100644 --- a/kinomodel/features/protein.py +++ b/kinomodel/features/protein.py @@ -110,6 +110,13 @@ def compute_simple_protein_features(pdbid, chainid, coordfile, numbering): # TODO: Since we retrieve the PDB file in multiple pieces of code, let's refactor this into one utility function # to avoid code duplication. import urllib + + # get toppology info either from fixed pdb or original pdb file (based on input) + # if analyzing a trajectory + if coordfile == 'dcd': + traj = md.load(str(pdbid) + '.dcd',top = str(pdbid) + '_fixed_solvated.pdb') + topology = md.load(str(pdbid)+'_fixed.pdb').topology + with urllib.request.urlopen('http://www.pdb.org/pdb/files/{}.pdb'.format(pdbid)) as response: pdb_file = response.read() @@ -119,10 +126,9 @@ def compute_simple_protein_features(pdbid, chainid, coordfile, numbering): file.write(pdb_file.decode()) # load traj before the temp pdb file was removed if coordfile == 'pdb': + print("loading top from pdb") traj = md.load(pdb) - # get topology info from the structure - topology = md.load(pdb).topology - + topology = md.load(pdb).topology table, bonds = topology.to_dataframe() atoms = table.values # translate a letter chain id into a number index (A->0, B->1 etc) @@ -264,8 +270,6 @@ def compute_simple_protein_features(pdbid, chainid, coordfile, numbering): # "There is no missing coordinates. All dihedrals and distances will be computed." #) # calculate the dihedrals and distances for the user-specifed structure (a static structure or an MD trajectory) - if coordfile == 'dcd': - traj = md.load(str(pdbid) + '.dcd',top = str(pdbid) + '_fixed_solvated.pdb') dihedrals = md.compute_dihedrals(traj, dih) distances = md.compute_distances(traj, dis)