HEADER ISOMERASE 22-APR-08 3CWV . COMPND 2 MOLECULE: DNA GYRASE, B SUBUNIT, TRUNCATED; . SOURCE 2 ORGANISM_SCIENTIFIC: MYXOCOCCUS XANTHUS DK 1622; . AUTHOR U.A.RAMAGOPAL,R.TORO,A.J.MEYER,S.K.BURLEY,S.C.ALMO,NEW YORK . flagSetFrame DONE ==== Generated by WOLFc v1.01 (last modified 28.04.2002) . ==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-NOV-2009 . ==== REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . 660 # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA X-CB Y-CB Z-CB N-H.O=C C=O.H-N N-H.O=C C=O.H-N N-H.O=C C=O.H-N X1 Y1 Z1 X2 Y2 Z2 X3 Y3 Z3 1 8 A G 0 0 60 0, 0.0 2,-1.0 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 98.2 -0.4 0.8 -61.1 0.4 -0.4 -61.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.8318 -0.4622 -0.3074 -0.3917 0.8811 -0.2651 0.3934 -0.1001 -0.9139 2 9 A G > + 0 0 53 1,-0.2 4,-2.1 2,-0.1 5,-0.2 0.000 360.0 16.7 68.1-109.4 -3.9 1.2 -60.0 -4.4 -0.2 -59.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.2352 0.2734 0.9327 -0.2584 0.9075 -0.3312 -0.9370 -0.3189 -0.1428 3 10 A I H > S+ 0 0 40 -2,-1.0 4,-2.3 72,-0.4 -1,-0.2 0.000 128.6 46.7 -69.9 -47.2 -3.0 1.5 -56.4 -3.3 0.3 -55.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5716 0.4920 0.6567 -0.3810 0.8679 -0.3187 -0.7268 -0.0680 0.6835 4 11 A V H > S+ 0 0 2 -3,-0.4 4,-2.5 71,-0.3 -1,-0.2 0.000 116.2 46.5 -60.9 -43.0 0.7 2.3 -56.2 1.9 1.4 -56.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5466 0.8203 -0.1684 -0.3945 0.4296 0.8123 0.7387 -0.3775 0.5584 5 12 A E H > S+ 0 0 86 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.000 109.9 53.8 -71.4 -34.1 0.4 5.0 -58.9 0.2 4.7 -60.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3601 0.9277 -0.0981 0.6704 0.3305 0.6644 0.6488 0.1735 -0.7409 6 13 A N H X S+ 0 0 96 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.000 111.8 45.5 -60.5 -44.0 -2.7 6.4 -57.2 -4.0 5.7 -56.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.1382 0.5973 0.7900 0.3310 0.7797 -0.5315 -0.9335 0.1880 -0.3055 7 14 A V H < S+ 0 0 0 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.000 112.7 49.6 -66.1 -45.1 -0.7 6.8 -54.0 -0.2 5.6 -53.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.7270 0.5995 0.3348 -0.6394 0.7687 0.0120 -0.2502 -0.2228 0.9422 8 15 A R H < S+ 0 0 48 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.000 106.1 58.7 -66.2 -25.5 2.3 8.2 -55.8 3.2 7.5 -56.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.2617 0.8778 -0.4012 -0.0144 0.4192 0.9078 0.9650 -0.2318 0.1224 9 16 A K H < S+ 0 0 175 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.000 124.9 16.1 -73.3 -36.2 0.1 10.8 -57.5 -1.0 10.4 -58.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3811 0.9116 0.1541 0.9229 0.3850 0.0049 -0.0548 0.1441 -0.9880 10 17 A R S >< S+ 0 0 156 -4,-1.2 3,-1.6 -3,-0.3 4,-0.4 0.000 74.0 166.9-135.5 68.3 -1.2 12.3 -54.3 -2.7 12.5 -54.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0246 0.1639 0.9862 0.8802 0.4641 -0.0991 -0.4740 0.8705 -0.1329 11 18 A P T >> S+ 0 0 20 0, 0.0 4,-2.1 0, 0.0 3,-1.8 0.000 72.2 59.2 -55.4 -42.8 1.1 11.2 -51.5 2.6 11.5 -51.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0108 -0.0353 0.9993 -0.6910 -0.7227 -0.0180 0.7228 -0.6903 -0.0322 12 19 A G H 3> S+ 0 0 27 1,-0.3 4,-1.1 2,-0.2 -5,-0.0 0.000 95.4 64.6 -64.9 -19.7 -0.1 13.6 -48.8 -0.0 15.1 -48.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.7488 0.0466 0.6612 0.3804 -0.7867 0.4863 0.5428 0.6156 0.5713 13 20 A M H <4 S+ 0 0 134 -3,-1.6 -1,-0.3 -6,-0.2 -6,-0.1 0.000 115.0 32.0 -71.0 -17.7 -3.6 12.1 -49.1 -4.5 12.0 -50.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.5214 -0.7341 0.4351 0.0442 0.4859 0.8729 -0.8522 0.4743 -0.2209 14 21 A Y H <4 S+ 0 0 65 -3,-1.8 -2,-0.2 -4,-0.4 -1,-0.2 0.000 129.4 30.7-110.5 -35.3 -2.2 8.9 -47.8 -1.7 7.9 -48.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.4472 -0.5317 0.7192 -0.7686 0.1828 0.6130 -0.4575 -0.8269 -0.3269 15 22 A C H < S- 0 0 2 -4,-2.1 2,-0.5 81,-0.1 10,-0.2 0.000 107.2-109.1-112.6 10.3 0.7 9.7 -45.5 2.1 9.3 -45.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.3336 0.5324 0.7779 -0.7537 -0.3450 0.5594 0.5663 -0.7730 0.2862 16 23 A G S < S- 0 0 45 -4,-1.1 2,-0.3 -5,-0.3 -4,-0.1 0.000 83.1 -16.9 100.9 -50.3 -0.7 13.1 -44.1 -0.0 12.8 -42.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.1165 0.9905 0.0724 -0.8677 0.1370 -0.4778 -0.4832 -0.0072 0.8755 17 24 A D - 0 0 61 -2,-0.5 -2,-0.1 2,-0.2 -3,-0.0 0.000 64.2-107.2-164.9-178.3 1.8 15.3 -45.9 2.1 16.6 -45.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.8112 0.2023 -0.5487 -0.4849 -0.2918 -0.8244 -0.3269 0.9348 -0.1386 18 25 A V S S+ 0 0 54 -2,-0.3 139,-3.0 4,-0.1 140,-0.4 0.000 91.3 80.3-112.7 25.5 5.2 15.1 -47.6 5.3 15.2 -49.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.9905 0.1109 0.0811 0.0119 -0.6571 0.7537 0.1369 -0.7456 -0.6522 19 26 A G S > S- 0 0 12 137,-0.2 4,-2.2 138,-0.2 5,-0.2 0.000 109.1 -54.9-101.5-151.0 7.2 16.8 -44.9 6.7 18.1 -44.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5833 -0.2044 0.7861 0.6958 -0.3735 -0.6134 0.4191 0.9048 -0.0756 20 27 A E H > S+ 0 0 90 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.000 132.0 54.2 -65.9 -32.8 8.5 15.4 -41.6 9.3 16.3 -40.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.2191 -0.7118 0.6674 0.1455 -0.7002 -0.6990 0.9648 -0.0560 0.2569 21 28 A Y H > S+ 0 0 118 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.000 112.2 42.6 -63.7 -51.2 5.1 14.1 -40.4 3.8 14.9 -40.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.5288 -0.8332 -0.1618 0.6759 -0.5287 0.5134 -0.5133 0.1622 0.8428 22 29 A G H > S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.000 111.1 56.7 -65.6 -38.2 4.4 12.0 -43.5 4.1 12.6 -44.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.3565 -0.8317 -0.4256 -0.3765 -0.5448 0.7493 -0.8551 -0.1069 -0.5073 23 30 A L H X S+ 0 0 0 -4,-2.2 4,-0.6 1,-0.2 3,-0.4 0.000 110.2 43.9 -55.8 -48.7 8.0 10.8 -43.6 9.3 11.7 -43.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.4941 -0.7363 0.4623 -0.4588 -0.6725 -0.5807 0.7384 0.0748 -0.6702 24 31 A H H >X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 3,-0.9 0.000 104.9 64.9 -68.9 -33.3 7.7 9.4 -40.1 7.7 10.2 -38.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.4783 -0.7577 0.4441 0.5504 -0.6526 -0.5208 0.6844 -0.0047 0.7291 25 32 A H H 3X S+ 0 0 35 -4,-2.2 4,-2.8 1,-0.3 -1,-0.2 0.000 90.3 65.0 -57.3 -30.8 4.3 8.0 -40.9 3.1 8.7 -41.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3357 -0.8492 -0.4076 0.3122 -0.5086 0.8024 -0.8887 0.1421 0.4359 26 33 A L H 3X S+ 0 0 0 -4,-1.4 4,-1.1 -3,-0.4 -1,-0.3 0.000 107.9 41.4 -58.2 -39.9 5.9 5.6 -43.4 7.0 6.0 -44.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.3692 -0.9263 0.0751 -0.9266 -0.3607 0.1066 -0.0717 -0.1090 -0.9915 27 34 A V H S+ 0 0 18 -4,-1.8 5,-3.1 2,-0.2 6,-0.4 0.000 115.1 46.1 -63.2 -46.6 0.2 -9.5 -36.0 1.5 -9.7 -36.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.2415 -0.7102 0.6613 -0.9599 -0.2748 0.0554 0.1423 -0.6482 -0.7481 38 45 A A H ><5S+ 0 0 16 -4,-2.7 3,-1.8 4,-0.3 -2,-0.2 0.000 107.9 57.0 -60.8 -44.9 1.2 -9.2 -32.3 2.1 -8.1 -31.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.4842 -0.1173 0.8671 -0.0684 -0.9829 -0.1712 0.8723 -0.1422 0.4678 39 46 A R H 3<5S+ 0 0 59 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.000 108.7 47.6 -52.9 -35.1 -2.4 -8.3 -31.4 -3.3 -7.2 -32.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.8289 -0.5322 0.1725 0.3796 -0.3086 0.8722 -0.4109 0.7884 0.4578 40 47 A R T 3<5S- 0 0 147 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.000 120.6-108.2 -91.6 1.4 -3.6 -11.6 -33.0 -3.7 -11.7 -34.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0404 -0.9978 0.0534 -0.5066 0.0256 0.8618 -0.8612 -0.0619 -0.5044 41 48 A G T < 5S+ 0 0 49 -3,-1.8 -3,-0.2 -4,-0.2 -2,-0.1 0.000 90.5 113.8 78.3 28.6 -0.9 -13.6 -31.2 -1.9 -14.6 -30.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.6617 -0.7234 -0.1973 0.7497 0.6352 0.1856 -0.0090 -0.2707 0.9626 42 49 A E < + 0 0 62 -5,-3.1 21,-0.5 1,-0.2 22,-0.3 0.000 63.5 53.5-119.1 11.8 1.0 -14.1 -34.5 0.2 -13.9 -35.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.8342 0.0345 -0.5504 0.4174 -0.6918 0.5892 -0.3604 -0.7213 -0.5915 43 50 A C + 0 0 9 -6,-0.4 -1,-0.2 -5,-0.2 -2,-0.2 0.000 42.5 171.1-152.8 125.3 4.3 -12.1 -33.8 4.2 -10.8 -34.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.7956 0.3136 0.5184 0.3912 -0.9193 -0.0442 0.4627 0.2380 -0.8540 44 51 A R S S+ 0 0 153 -2,-0.3 137,-2.0 1,-0.2 2,-0.3 0.000 70.9 38.6-105.6 -18.0 6.7 -12.5 -31.0 7.2 -13.8 -30.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.7370 0.4149 0.5336 -0.6129 0.7430 0.2689 -0.2849 -0.5252 0.8019 45 52 A D E +a 181 0A 32 16,-0.2 16,-1.9 135,-0.2 2,-0.4 0.000 53.5 179.7-141.6 137.0 9.6 -10.2 -32.2 10.9 -11.0 -32.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.4275 0.7566 -0.4947 -0.4456 0.6525 0.6129 0.7866 -0.0416 0.6161 46 53 A V E -aB 182 60A 0 135,-2.4 137,-2.6 -2,-0.3 2,-0.5 0.000 6.3-170.5-136.5 128.2 9.8 -6.9 -34.0 8.7 -5.9 -33.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5426 0.7675 -0.3413 0.4360 -0.6047 -0.6665 -0.7180 0.2128 -0.6628 47 54 A V E -aB 183 59A 7 12,-2.8 12,-2.5 -2,-0.4 2,-0.5 0.000 2.6-166.7-122.6 123.2 13.1 -5.2 -35.0 14.3 -6.0 -35.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.4635 0.7859 -0.4092 -0.3851 0.5946 0.7058 0.7980 -0.1696 0.5783 48 55 A L E -aB 184 58A 0 135,-3.1 137,-3.5 -2,-0.5 2,-0.4 0.000 10.2-171.6-108.0 131.0 13.2 -1.6 -36.3 12.3 -0.5 -35.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.6055 0.6965 -0.3851 0.1734 -0.5877 -0.7903 -0.7767 0.4118 -0.4766 49 56 A E E -aB 185 57A 49 8,-3.1 8,-2.7 -2,-0.5 2,-0.5 0.000 11.0-166.0-130.2 127.8 16.5 -0.5 -37.8 17.2 -1.6 -38.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5964 0.6678 -0.4454 -0.0265 0.5710 0.8205 0.8023 -0.4775 0.3583 50 57 A V E -aB 186 56A 0 135,-2.1 137,-1.2 -2,-0.4 138,-0.4 0.000 14.2-159.9-111.0 129.9 17.5 3.0 -39.0 17.1 4.3 -38.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.7076 0.5149 -0.4840 -0.1963 -0.5147 -0.8346 -0.6788 0.6856 -0.2631 51 58 A G > - 0 0 8 4,-1.7 3,-1.1 -2,-0.5 135,-0.0 0.000 31.1-111.4-103.1 167.9 20.7 3.3 -41.2 20.7 2.5 -42.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.7334 0.6154 -0.2887 0.3270 0.0528 0.9435 0.5959 -0.7864 -0.1625 52 59 A G T 3 S+ 0 0 55 1,-0.2 -1,-0.1 -2,-0.2 134,-0.0 0.000 112.4 67.6 -67.2 -22.3 22.9 6.3 -41.9 24.4 6.2 -41.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0414 0.7451 -0.6656 -0.8051 0.4194 0.4195 0.5917 0.5185 0.6172 53 60 A D T 3 S- 0 0 101 1,-0.1 -1,-0.2 2,-0.0 3,-0.1 0.000 118.3-104.9 -85.1 12.2 21.7 6.3 -45.5 22.0 5.1 -46.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.7451 0.3124 -0.5893 0.2286 0.9496 0.2144 0.6266 0.0250 -0.7790 54 61 A G S < S+ 0 0 21 -3,-1.1 -2,-0.1 1,-0.3 2,-0.1 0.000 79.3 133.0 78.3 4.2 18.1 7.3 -44.5 18.0 8.4 -45.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.9524 -0.2781 -0.1246 -0.0727 -0.1895 0.9792 -0.2959 0.9417 0.1603 55 62 A S - 0 0 8 95,-0.2 -4,-1.7 93,-0.0 2,-0.4 0.000 42.4-151.7 -82.0 166.1 16.8 3.8 -45.1 17.5 2.7 -45.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.5840 -0.6615 0.4704 -0.7782 0.6212 -0.0925 -0.2310 -0.4201 -0.8776 56 63 A I E -BC 50 149A 0 93,-2.4 93,-2.5 -6,-0.2 2,-0.4 0.000 8.8-170.2-136.7 136.1 14.5 2.0 -42.7 13.0 2.6 -42.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3766 -0.8361 0.3990 0.8658 -0.1645 0.4725 -0.3294 0.5234 0.7858 57 64 A A E -BC 49 148A 3 -8,-2.7 -8,-3.1 -2,-0.4 2,-0.4 0.000 3.6-171.1-130.4 141.8 14.1 -1.7 -42.1 15.3 -2.6 -42.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.4996 -0.7617 0.4125 -0.8465 0.3282 -0.4192 0.1839 -0.5586 -0.8088 58 65 A L E -BC 48 147A 1 89,-2.4 89,-2.8 -2,-0.4 2,-0.4 0.000 5.4-170.8-124.8 128.2 11.5 -3.6 -40.0 10.1 -3.1 -40.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3115 -0.8825 0.3523 0.8473 -0.0901 0.5234 -0.4302 0.4616 0.7758 59 66 A F E -BC 47 146A 4 -12,-2.5 -12,-2.8 -2,-0.4 2,-0.4 0.000 3.7-176.5-114.9 140.7 11.8 -7.3 -39.3 13.2 -8.0 -39.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.4446 -0.7962 0.4103 -0.7604 0.0934 -0.6428 0.4734 -0.5978 -0.6469 60 67 A C E -BC 46 145A 0 85,-2.5 85,-2.4 -2,-0.4 -14,-0.2 0.000 20.0-135.4-133.7 136.7 9.0 -9.4 -37.7 7.6 -9.1 -38.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3531 -0.8748 0.3316 0.6637 0.0156 0.7479 -0.6594 0.4841 0.5751 61 68 A T E + C 0 144A 5 -16,-1.9 2,-0.3 -2,-0.4 83,-0.3 0.000 34.4 169.7 -82.5 163.0 9.0 -13.1 -36.7 9.6 -13.8 -35.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.6432 -0.7617 -0.0779 0.1059 0.0123 -0.9943 0.7584 -0.6478 0.0728 62 69 A S E - C 0 143A 2 81,-2.3 81,-1.7 -2,-0.2 -19,-0.1 0.000 43.3-151.9-164.8 158.5 6.0 -15.1 -37.6 5.7 -14.6 -39.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.5900 -0.7905 -0.1644 -0.2737 0.0043 0.9618 -0.7596 0.6125 -0.2188 63 70 A R S S+ 0 0 55 -21,-0.5 -20,-0.1 -2,-0.3 -1,-0.1 0.000 101.1 35.5-114.2 -2.4 4.5 -18.6 -37.9 3.8 -19.3 -36.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.4545 -0.6327 -0.6270 0.7999 0.0197 -0.5997 0.3919 -0.7741 0.4972 64 71 A T S S+ 0 0 68 -22,-0.3 24,-0.1 79,-0.1 -2,-0.0 0.000 77.6 119.1-124.3 -19.8 2.1 -17.7 -40.7 0.7 -17.2 -40.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.2442 0.2477 -0.9376 0.4903 -0.8026 -0.3397 -0.8367 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H X S+ 0 0 16 -4,-2.7 4,-2.1 -5,-0.3 -1,-0.1 0.000 103.5 41.0 -56.6 -48.0 -17.1 -0.0 -11.1 -18.5 0.6 -11.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.1841 -0.0558 0.9813 0.9490 0.2499 0.1922 -0.2560 0.9667 0.0070 330 337 A P H > S+ 0 0 76 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.000 115.0 53.1 -69.0 -31.2 -17.5 -3.0 -8.6 -18.4 -4.2 -9.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5924 -0.5182 0.6169 0.0956 0.8055 0.5848 -0.7999 -0.2875 0.5267 331 338 A L H X S+ 0 0 79 -4,-0.6 4,-2.4 2,-0.2 -2,-0.2 0.000 109.4 48.4 -66.3 -39.7 -13.8 -3.9 -9.1 -13.1 -4.3 -10.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.8683 0.3391 0.3621 -0.2422 -0.3473 0.9059 0.4329 -0.8743 -0.2195 332 339 A F H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.000 109.7 53.6 -65.7 -45.8 -12.8 -0.4 -8.2 -13.2 0.9 -8.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0543 0.5318 0.8451 0.7873 -0.5434 0.2914 0.6142 0.6495 -0.4482 333 340 A I H X S+ 0 0 36 -4,-2.1 4,-0.8 -5,-0.2 -2,-0.2 0.000 116.1 37.1 -51.8 -57.5 -15.1 -0.4 -5.1 -16.6 -0.7 -5.1 0 0.0 0 0.0 0 0.0 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-1,-0.3 -3,-0.3 -2,-0.2 0.000 98.2 124.6-105.2 22.5 -7.8 -1.4 1.4 -7.6 -2.8 1.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.9859 0.1642 -0.0338 -0.1429 0.9287 0.3420 0.0875 -0.3324 0.9391 339 346 A H X - 0 0 29 -3,-0.8 3,-1.1 1,-0.1-123,-0.0 0.000 65.1-128.7 -86.6 136.2 -5.8 0.6 -1.2 -6.4 0.9 -2.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.6589 0.7481 -0.0789 0.6818 -0.5496 0.4827 0.3177 -0.3719 -0.8722 340 347 A P T 3 S+ 0 0 87 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.000 102.9 51.8 -51.4 -32.6 -3.2 3.1 0.1 -1.8 3.0 -0.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0566 0.9950 0.0827 -0.6342 -0.0282 0.7726 0.7711 -0.0962 0.6294 341 348 A V T 3> S+ 0 0 2 1,-0.2 4,-1.8 2,-0.1 3,-0.3 0.000 85.2 84.3 -82.7 -22.6 -4.6 6.0 -2.1 -4.4 6.0 -3.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.6804 0.7302 -0.0627 0.3622 0.4095 0.8373 0.6371 0.5470 -0.5431 342 349 A T H <> S+ 0 0 6 -3,-1.1 4,-3.7 1,-0.2 5,-0.3 0.000 84.7 52.4 -58.9 -51.0 -8.3 5.9 -1.3 -9.1 4.7 -1.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.7006 0.5649 0.4358 0.1370 0.7060 -0.6949 -0.7002 -0.4272 -0.5720 343 350 A P H > S+ 0 0 90 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.000 112.4 49.1 -51.3 -43.7 -8.5 8.1 1.9 -7.6 7.7 3.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0225 0.9898 0.1408 -0.9306 0.0722 -0.3589 -0.3654 -0.1229 0.9227 344 351 A A H 4 S+ 0 0 49 -4,-0.4 -2,-0.2 -3,-0.3 -3,-0.1 0.000 115.4 42.6 -60.8 -42.6 -6.6 10.8 0.0 -5.1 10.7 -0.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.2222 0.6755 -0.7031 -0.5610 0.5012 0.6588 0.7974 0.5408 0.2675 345 352 A L H >< S+ 0 0 1 -4,-1.8 3,-1.6 1,-0.2 -1,-0.2 0.000 112.5 53.5 -69.9 -38.7 -8.9 10.6 -3.0 -9.1 9.4 -3.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.9449 0.2603 -0.1984 0.2543 0.9655 0.0559 0.2061 0.0024 -0.9785 346 353 A L H >< S+ 0 0 43 -4,-3.7 3,-1.1 1,-0.3 -2,-0.2 0.000 104.3 56.9 -64.6 -33.7 -12.0 10.4 -0.7 -12.1 9.3 0.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.5489 0.6455 0.5311 -0.3836 0.3701 -0.8461 -0.7427 -0.6682 0.0445 347 354 A A T 3< S+ 0 0 82 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.000 91.2 76.1 -79.8 9.7 -10.7 13.5 1.0 -9.5 13.6 1.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0886 0.9810 -0.1725 -0.9961 0.0879 -0.0118 0.0036 0.1728 0.9849 348 355 A R T < 0 0 63 -3,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.000 360.0 360.0 -97.7 -8.7 -10.8 15.3 -2.4 -10.1 14.7 -3.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.5035 0.6285 -0.5929 0.1081 0.7267 0.6784 0.8572 0.2775 -0.4338 349 356 A R < 0 0 127 -3,-1.1 -1,-0.1 -4,-0.2 -2,-0.1 0.000 360.0 360.0 -54.8 360.0 -14.6 15.8 -2.5 -15.6 15.0 -1.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.6347 0.7711 -0.0503 0.3048 0.1900 -0.9333 -0.7101 -0.6077 -0.3557 350 10 B I > 0 0 145 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -58.8 39.6 -12.3 4.6 39.9 -13.2 3.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.4523 0.6661 -0.5931 0.3930 0.7458 0.5378 0.8006 0.0102 -0.5991 351 11 B V H > + 0 0 10 2,-0.2 4,-3.8 1,-0.2 5,-0.2 0.000 360.0 47.7 -56.8 -56.2 35.9 -11.4 4.2 34.7 -12.4 4.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.6151 0.6764 0.4051 0.4362 0.7199 -0.5399 -0.6569 -0.1553 -0.7378 352 12 B E H > S+ 0 0 109 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.000 109.4 55.2 -61.5 -30.4 35.5 -10.1 7.7 35.6 -11.0 9.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.3178 0.7760 0.5449 -0.5909 0.6115 -0.5263 -0.7415 -0.1547 0.6528 353 13 B N H > S+ 0 0 54 2,-0.2 4,-2.5 3,-0.2 -1,-0.3 0.000 112.2 41.6 -64.1 -48.5 38.7 -8.1 7.2 40.1 -8.7 6.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.2052 0.8912 -0.4046 -0.4472 0.4531 0.7712 0.8706 0.0227 0.4915 354 14 B V H < S+ 0 0 5 -4,-2.2 -2,-0.2 1,-0.2 7,-0.2 0.000 116.5 49.4 -64.2 -43.4 37.2 -6.4 4.2 36.9 -7.1 2.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.7417 0.6541 -0.1483 0.5433 0.7156 0.4391 0.3933 0.2452 -0.8861 355 15 B R H < S+ 0 0 37 -4,-3.8 -2,-0.2 1,-0.2 -1,-0.2 0.000 108.8 55.2 -61.1 -35.7 33.9 -6.1 6.1 33.0 -7.3 6.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3260 0.5740 0.7512 -0.0121 0.7920 -0.6104 -0.9453 -0.2080 -0.2512 356 16 B K H < S+ 0 0 146 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.000 127.1 16.1 -60.6 -59.8 35.9 -4.7 9.0 37.2 -5.3 9.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.3493 0.9073 0.2342 -0.9301 0.3053 0.2044 0.1139 -0.2892 0.9505 357 17 B R S X S+ 0 0 108 -4,-2.5 4,-0.5 1,-0.1 3,-0.3 0.000 71.0 159.5-118.2 87.3 37.5 -1.9 6.9 39.0 -1.5 7.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.0073 0.5051 -0.8630 -0.9313 0.3108 0.1898 0.3641 0.8052 0.4681 358 18 B P H >> + 0 0 19 0, 0.0 4,-1.3 0, 0.0 3,-1.0 0.000 69.3 66.8 -74.2 -35.8 35.5 -1.6 3.7 33.9 -1.5 3.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0540 0.4748 -0.8784 0.7853 -0.5636 -0.2563 -0.6167 -0.6760 -0.4034 359 19 B G H 3> S+ 0 0 31 1,-0.3 4,-0.8 2,-0.2 7,-0.0 0.000 97.7 55.0 -57.1 -27.5 36.7 2.0 2.9 36.7 3.0 3.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.7606 0.4302 -0.4862 -0.3995 -0.2801 -0.8729 -0.5117 0.8582 -0.0412 360 20 B M H 34 S+ 0 0 128 -3,-0.3 -1,-0.3 1,-0.2 -6,-0.1 0.000 110.9 43.6 -73.4 -32.5 40.2 0.7 2.3 41.0 -0.1 3.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5231 -0.4236 -0.7395 -0.0511 0.8506 -0.5233 0.8507 0.3115 0.4233 361 21 B Y H << S+ 0 0 60 -3,-1.0 -2,-0.2 -4,-0.5 -1,-0.2 0.000 131.2 17.9 -93.8 -13.7 39.1 -1.9 -0.3 38.6 -3.3 0.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3607 -0.1478 -0.9209 0.7934 0.4705 -0.3863 0.4903 -0.8700 -0.0524 362 22 B C H < S- 0 0 4 -4,-1.3 2,-1.3 53,-0.0 10,-0.2 0.000 105.5-103.1-146.4 25.5 36.7 0.3 -2.3 35.3 -0.4 -2.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3877 0.8376 -0.3849 0.8601 0.1785 -0.4780 -0.3316 -0.5164 -0.7895 363 23 B G S < S- 0 0 49 -4,-0.8 2,-0.3 -5,-0.2 -4,-0.1 0.000 86.1 -19.6 91.2 -54.2 37.4 3.9 -1.5 36.9 4.4 -2.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.2991 0.8230 0.4829 0.8193 -0.0380 0.5721 0.4892 0.5667 -0.6630 364 24 B D - 0 0 61 -2,-1.3 105,-0.0 -6,-0.2 -3,-0.0 0.000 62.0-103.7-165.8-175.0 34.5 4.5 0.8 34.2 6.0 0.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.8719 -0.1734 0.4580 0.4500 -0.6526 0.6096 0.1932 0.7376 0.6470 365 25 B V S S+ 0 0 36 -2,-0.3 105,-3.4 4,-0.1 106,-0.5 0.000 91.6 82.2-117.9 31.3 31.1 3.3 1.8 30.9 2.6 3.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.9918 0.0769 -0.1017 0.0840 -0.2063 -0.9749 -0.0960 -0.9755 0.1981 366 26 B G S > S- 0 0 13 103,-0.2 4,-2.3 104,-0.2 5,-0.2 0.000 110.1 -52.0-107.4-153.3 29.2 6.0 0.0 29.6 7.4 0.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.5121 0.1951 -0.8365 -0.7098 -0.6446 0.2842 -0.4837 0.7392 0.4686 367 27 B E H > S+ 0 0 94 1,-0.2 4,-1.7 2,-0.2 108,-0.1 0.000 133.9 55.7 -57.8 -30.5 28.1 6.4 -3.6 27.6 7.7 -4.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.3310 -0.3145 -0.8897 -0.2695 -0.9351 0.2303 -0.9043 0.1635 -0.3943 368 28 B Y H > S+ 0 0 112 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.000 111.0 38.8 -71.3 -50.8 31.7 5.8 -4.7 32.9 6.6 -4.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.6134 -0.7672 -0.1873 -0.5592 -0.2544 -0.7890 0.5577 0.5887 -0.5851 369 29 B G H > S+ 0 0 0 2,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.000 111.5 60.6 -68.7 -36.4 32.3 2.4 -3.0 32.5 2.2 -1.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3523 -0.9304 -0.1011 0.4428 -0.0705 -0.8938 0.8245 -0.3597 0.4369 370 30 B L H >X S+ 0 0 0 -4,-2.3 3,-0.9 1,-0.2 4,-0.7 0.000 109.4 41.7 -51.6 -55.7 28.8 1.2 -3.8 27.6 2.1 -3.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3870 -0.4691 -0.7938 0.4239 -0.8551 0.2985 -0.8188 -0.2210 0.5298 371 31 B H H >X S+ 0 0 1 -4,-1.7 4,-2.3 1,-0.2 3,-0.6 0.000 105.6 64.5 -67.5 -26.5 29.5 1.6 -7.6 29.4 2.9 -8.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5660 -0.4263 -0.7057 -0.4911 -0.8619 0.1268 -0.6622 0.2748 -0.6971 372 32 B H H 3X S+ 0 0 28 -4,-1.4 4,-3.0 1,-0.3 -1,-0.2 0.000 90.1 65.3 -69.0 -26.2 33.0 0.1 -7.3 34.1 0.6 -6.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.4136 -0.9100 -0.0298 -0.3081 -0.1091 -0.9451 0.8568 0.4000 -0.3255 373 33 B L H S+ 0 0 51 -4,-2.2 5,-3.1 1,-0.2 6,-0.3 0.000 115.2 45.1 -58.4 -44.7 38.7 -11.8 -19.9 37.4 -12.4 -19.4 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.2220 -0.3404 -0.9137 0.9707 -0.1651 -0.1744 -0.0915 -0.9257 0.3671 385 45 B A H ><5S+ 0 0 16 -4,-2.5 3,-0.7 4,-0.2 -2,-0.2 0.000 106.5 60.3 -69.6 -31.8 37.6 -9.9 -23.1 36.5 -8.9 -23.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.4388 0.3706 -0.8186 0.2358 -0.9266 -0.2931 -0.8671 -0.0645 -0.4939 386 46 B R H 3<5S+ 0 0 66 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.000 107.9 44.8 -63.3 -39.8 41.0 -8.3 -23.4 41.8 -7.6 -22.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.8662 -0.2606 -0.4263 -0.4174 0.0918 -0.9041 0.2748 0.9611 -0.0293 387 47 B R T 3<5S- 0 0 118 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.000 122.2-113.9 -76.1 -7.8 42.5 -11.8 -23.7 42.7 -12.8 -22.5 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.0509 -0.7753 -0.6295 0.4774 0.5347 -0.6972 0.8772 -0.3360 0.3430 388 48 B G T < 5S+ 0 0 62 -3,-0.7 -3,-0.2 -4,-0.2 -2,-0.1 0.000 84.9 117.9 76.0 37.9 39.7 -12.6 -26.1 40.5 -12.9 -27.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.6019 -0.7672 -0.2215 -0.7829 0.5122 0.3531 -0.1575 0.3860 -0.9090 389 49 B E < + 0 0 99 -5,-3.1 2,-0.3 1,-0.2 -4,-0.2 0.000 66.2 52.3-121.8 23.8 38.0 -15.2 -23.8 38.9 -15.7 -22.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.8094 -0.3624 0.4622 -0.4195 -0.1942 -0.8868 0.4111 -0.9116 0.0052 390 50 B C + 0 0 13 -6,-0.3 -1,-0.2 -5,-0.2 -2,-0.2 0.000 48.0 173.8-162.0 120.7 34.7 -13.4 -23.2 34.8 -12.6 -21.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 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-0.2761 626 323 B A + 0 0 41 -10,-3.1 -1,-0.1 -2,-0.3 -58,-0.1 0.000 11.8 156.0-139.7 72.3 53.7 5.9 -15.9 54.1 6.3 -14.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.8715 -0.4687 -0.1443 -0.0169 0.2652 -0.9640 0.4901 0.8426 0.2232 627 324 B I >> - 0 0 15 -2,-0.1 3,-1.3 -12,-0.0 4,-0.7 0.000 45.6-118.8-100.1 122.9 54.9 3.0 -18.1 54.0 2.3 -19.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.8112 -0.2961 -0.5043 0.5050 -0.0803 0.8594 -0.2950 -0.9518 0.0844 628 325 B P T 34 S+ 0 0 114 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 0.000 93.6 6.2 -65.8 131.9 58.7 3.4 -18.9 59.7 2.7 -18.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5689 0.0405 -0.8214 -0.3977 0.8878 -0.2317 0.7198 0.4585 0.5212 629 326 B G T 3> S+ 0 0 46 -2,-0.1 4,-2.2 1,-0.1 5,-0.2 0.000 101.2 103.2 86.3 -16.6 59.4 3.8 -22.7 59.9 2.4 -22.8 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.4197 -0.0355 -0.9070 0.2095 0.9685 -0.1349 0.8831 -0.2466 -0.3990 630 327 B L H <> S+ 0 0 1 -3,-1.3 4,-3.0 2,-0.2 5,-0.3 0.000 75.9 52.8 -67.5 -47.8 55.7 4.0 -23.6 54.5 3.7 -22.7 0 0.0 0 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-4,-2.9 4,-2.6 -5,-0.3 -2,-0.2 0.000 112.3 48.4 -53.2 -50.6 55.6 9.4 -30.0 56.5 10.3 -29.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.4612 0.3012 -0.8346 -0.8759 0.0045 -0.4824 -0.1416 0.9536 0.2659 636 333 B K H < S+ 0 0 131 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.000 114.4 46.4 -61.0 -39.6 58.0 7.7 -32.4 59.2 6.7 -32.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.0378 -0.4375 -0.8984 -0.1793 0.8874 -0.4247 0.9831 0.1450 -0.1120 637 334 B Q H X S+ 0 0 87 -4,-2.1 4,-0.8 -5,-0.2 -1,-0.2 0.000 120.0 36.8 -65.9 -46.4 55.3 5.6 -34.0 54.4 4.5 -33.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.7319 0.1656 -0.6610 0.6799 0.1121 -0.7247 -0.0459 -0.9798 -0.1946 638 335 B L H X S+ 0 0 0 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.000 98.9 73.1 -86.7 -26.8 52.8 8.4 -34.4 51.8 8.9 -33.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.2201 0.8365 -0.5018 0.0636 -0.5010 -0.8631 -0.9734 -0.2219 0.0570 639 336 B Q H X S+ 0 0 38 -4,-2.6 4,-2.2 -5,-0.3 -1,-0.2 0.000 102.5 40.5 -58.9 -52.9 54.9 11.4 -35.4 56.2 11.9 -34.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.2194 0.4827 -0.8479 -0.9638 0.2422 -0.1115 0.1515 0.8416 0.5183 640 337 B P H > S+ 0 0 62 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.000 115.2 54.0 -61.1 -38.0 55.7 10.3 -39.0 56.6 9.1 -39.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.5350 -0.1199 -0.8363 -0.1039 0.9917 -0.0757 0.8384 0.0464 -0.5431 641 338 B L H X S+ 0 0 50 -4,-0.8 4,-2.7 2,-0.2 5,-0.2 0.000 107.8 49.1 -61.2 -44.4 52.2 9.1 -39.5 51.5 8.0 -38.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.8787 0.4218 -0.2234 0.3340 0.2091 -0.9191 -0.3410 -0.8822 -0.3247 642 339 B F H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.000 110.9 50.8 -58.1 -46.0 50.7 12.4 -38.5 51.0 13.2 -37.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.0848 0.8745 -0.4776 -0.7115 -0.3887 -0.5854 -0.6976 0.2902 0.6552 643 340 B I H X S+ 0 0 27 -4,-2.2 4,-1.2 -5,-0.2 -2,-0.2 0.000 113.1 46.4 -58.6 -45.7 53.1 14.2 -40.9 54.7 14.2 -40.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.0094 0.1593 -0.9872 -0.7824 0.6159 0.0919 0.6227 0.7715 0.1304 644 341 B E H < S+ 0 0 131 -4,-2.5 4,-0.5 1,-0.2 -2,-0.2 0.000 119.0 38.0 -59.9 -50.8 52.0 11.8 -43.7 52.2 10.3 -43.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.7945 -0.0956 -0.5997 0.2799 0.8188 -0.5013 0.5389 -0.5661 -0.6238 645 342 B L H < S+ 0 0 59 -4,-2.7 3,-0.3 1,-0.2 -2,-0.2 0.000 113.0 54.2 -79.6 -31.1 48.3 12.1 -43.1 47.5 11.2 -42.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.7785 0.6217 -0.0862 0.1840 0.0947 -0.9784 -0.6001 -0.7775 -0.1881 646 343 B L H >< S+ 0 0 0 -4,-2.8 3,-1.6 -5,-0.2 6,-0.2 0.000 85.7 81.2 -77.2 -25.6 48.0 15.8 -42.2 48.6 16.4 -40.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.0431 0.9066 -0.4197 -0.8466 -0.2562 -0.4665 -0.5305 0.3352 0.7786 647 344 B R T 3< S+ 0 0 159 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.000 112.7 18.9 -43.0 -55.8 49.8 17.2 -45.3 50.8 16.4 -46.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.3444 0.5002 -0.7945 -0.1091 0.8192 0.5631 0.9325 0.2806 -0.2275 648 345 B E T 3 S+ 0 0 193 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.2 0.000 97.6 125.2-112.0 32.3 46.6 16.9 -47.4 46.7 16.0 -48.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.9979 -0.0056 -0.0639 -0.0280 0.9345 0.3548 0.0577 0.3558 -0.9328 649 346 B H X - 0 0 36 -3,-1.6 3,-0.9 1,-0.1 -3,-0.1 0.000 63.8-130.0 -92.3 139.7 44.1 16.6 -44.6 44.5 16.1 -43.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.8064 0.4623 0.3687 -0.5121 -0.2342 -0.8264 -0.2957 -0.8552 0.4257 650 347 B P T 3 S+ 0 0 86 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.000 105.6 52.8 -59.6 -31.4 41.2 19.1 -44.6 39.7 18.6 -44.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.2670 0.8108 0.5209 0.7304 0.5228 -0.4395 -0.6287 0.2632 -0.7318 651 348 B V T 3> S+ 0 0 2 1,-0.2 4,-1.9 2,-0.1 3,-0.3 0.000 89.2 82.3 -73.5 -23.1 41.7 20.0 -40.9 41.6 19.1 -39.7 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5887 0.6010 0.5406 -0.4076 0.7982 -0.4435 -0.6980 0.0407 0.7149 652 349 B T H <> S+ 0 0 6 -3,-0.9 4,-2.8 1,-0.2 5,-0.3 0.000 83.4 54.1 -61.7 -43.5 45.4 20.9 -41.3 46.4 20.1 -42.2 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.6038 0.7970 0.0170 -0.2619 0.1782 0.9485 0.7529 -0.5771 0.3163 653 350 B P H > S+ 0 0 92 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.000 111.7 47.9 -55.9 -43.0 45.2 24.5 -42.7 44.3 24.8 -43.9 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.1268 0.8773 0.4629 0.9238 -0.0655 0.3772 0.3613 0.4754 -0.8022 654 351 B A H 4 S+ 0 0 44 -4,-0.4 4,-0.3 -3,-0.3 -2,-0.2 0.000 112.7 49.6 -58.9 -42.9 43.0 25.4 -39.6 41.7 24.8 -39.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.1947 0.1547 0.9686 0.4621 0.8565 -0.2297 -0.8652 0.4923 0.0953 655 352 B L H >< S+ 0 0 1 -4,-1.9 3,-1.0 1,-0.2 -1,-0.2 0.000 111.0 47.0 -65.8 -42.5 45.5 23.7 -37.3 45.9 22.2 -37.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.8931 0.2015 0.4022 -0.4090 0.7358 0.5397 -0.1872 -0.6465 0.7396 656 353 B L H >< S+ 0 0 30 -4,-2.8 3,-1.8 1,-0.2 -1,-0.2 0.000 103.5 63.3 -69.2 -34.0 48.6 25.4 -38.7 49.2 25.2 -40.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.4129 0.9100 0.0372 0.1843 -0.1235 0.9751 0.8919 -0.3958 -0.2187 657 354 B A T 3< S+ 0 0 76 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.000 91.3 68.6 -64.4 -11.0 46.9 28.8 -38.6 45.6 29.1 -39.3 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 -0.1691 0.7086 0.6851 0.9770 0.2124 0.0215 -0.1303 0.6729 -0.7282 658 355 B R T < S+ 0 0 46 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.000 74.8 126.8 -86.9 -0.8 46.7 28.4 -34.8 46.1 27.2 -34.1 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.5138 0.2051 0.8330 -0.0935 0.9786 -0.1833 -0.8528 0.0163 0.5220 659 356 B R < 0 0 100 -3,-1.8 -66,-0.2 1,-0.1 -67,-0.1 0.000 360.0 360.0 -58.2 161.9 50.5 28.8 -34.5 51.6 28.6 -35.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.6285 0.5743 0.5245 -0.3181 -0.4256 0.8472 0.7098 -0.6993 -0.0848 660 357 B T 0 0 106 -68,-1.6 -1,-0.1 0, 0.0 -68,-0.1 0.000 360.0 360.0-137.2 360.0 52.1 31.3 -32.1 51.6 31.2 -30.6 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0 0.0 0.7382 0.6015 0.3054 -0.0910 0.5374 -0.8384 -0.6684 0.5911 0.4514 printout DONE