==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 26-JUN-06 2HFS . COMPND 2 MOLECULE: MEVALONATE KINASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR T.SGRAJA,W.N.HUNTER . 652 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26936.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 493 75.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 16.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 58 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 235 36.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 2 0 0 1 3 0 4 0 0 4 0 1 1 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 0 0 0 4 4 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # 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 1 1 A X 0 0 169 0, 0.0 2,-0.5 0, 0.0 87,-0.2 0.000 360.0 360.0 360.0 143.9 29.8 -12.3 -20.2 2 2 A S B -a 88 0A 26 85,-3.1 87,-0.5 84,-0.2 126,-0.1 -0.681 360.0-151.4 -76.4 124.6 29.0 -8.6 -20.1 3 3 A K - 0 0 160 -2,-0.5 2,-0.2 124,-0.2 85,-0.0 -0.774 28.6 -99.1 -95.1 143.9 30.2 -6.8 -23.1 4 4 A P - 0 0 40 0, 0.0 123,-0.2 0, 0.0 122,-0.1 -0.439 35.7-179.0 -67.2 130.5 31.2 -3.1 -22.8 5 5 A V + 0 0 102 121,-2.0 2,-0.2 -2,-0.2 122,-0.2 0.849 69.4 46.3 -96.1 -45.7 28.4 -0.7 -23.9 6 6 A K - 0 0 58 120,-2.7 3,-0.1 119,-0.2 42,-0.0 -0.612 67.5-147.9 -92.6 157.3 30.2 2.6 -23.2 7 7 A S S S+ 0 0 76 1,-0.4 41,-2.3 -2,-0.2 2,-0.3 0.648 85.8 8.5 -94.7 -19.3 33.9 3.4 -24.2 8 8 A K B S-B 47 0B 96 39,-0.3 -1,-0.4 118,-0.1 39,-0.2 -0.955 81.5-110.0-158.5 138.2 34.5 5.6 -21.3 9 9 A T + 0 0 3 37,-2.7 113,-0.1 -2,-0.3 114,-0.0 -0.481 27.5 176.9 -70.3 147.6 32.6 6.5 -18.1 10 10 A T + 0 0 114 -2,-0.1 -1,-0.1 35,-0.0 2,-0.0 0.317 53.9 85.8-129.1 -4.5 31.1 10.0 -17.8 11 11 A G S S- 0 0 38 111,-0.1 2,-0.6 1,-0.0 -2,-0.0 -0.152 87.7-100.3 -88.0-171.3 29.3 9.7 -14.5 12 12 A K - 0 0 115 -2,-0.0 2,-0.9 2,-0.0 33,-0.1 -0.803 40.6-175.2-115.7 86.3 30.5 10.2 -10.9 13 13 A N + 0 0 18 -2,-0.6 31,-2.5 31,-0.5 2,-0.3 -0.737 19.7 157.2 -90.7 105.7 31.1 6.7 -9.6 14 14 A I E -C 43 0B 24 -2,-0.9 2,-0.4 29,-0.2 29,-0.2 -0.831 36.4-151.5-128.9 163.8 32.1 6.9 -6.0 15 15 A G E -C 42 0B 0 27,-2.2 27,-2.4 -2,-0.3 145,-0.2 -0.998 28.5-127.5-132.5 130.8 32.3 5.0 -2.7 16 16 A Y E -C 41 0B 64 143,-2.0 25,-0.2 -2,-0.4 23,-0.1 -0.441 19.0-117.3 -76.1 150.0 32.1 6.8 0.6 17 17 A G E - 0 0 0 23,-2.4 21,-1.5 21,-0.3 2,-0.3 -0.206 31.7-137.9 -69.0 175.8 34.6 6.5 3.5 18 18 A K E +C 37 0B 11 91,-2.3 2,-0.3 19,-0.3 19,-0.2 -1.000 21.8 179.6-145.7 136.5 33.5 5.1 6.9 19 19 A V E -C 36 0B 0 17,-2.4 17,-3.2 -2,-0.3 2,-0.7 -0.989 28.7-128.2-129.8 147.7 33.9 5.8 10.6 20 20 A I E -C 35 0B 19 -2,-0.3 15,-0.2 15,-0.2 3,-0.1 -0.849 23.6-179.9 -91.9 116.2 32.4 3.8 13.5 21 21 A L E + 0 0 2 13,-1.9 2,-0.4 -2,-0.7 14,-0.2 0.908 68.1 10.6 -79.7 -44.9 30.7 6.3 15.8 22 22 A F E S+C 34 0B 0 12,-2.1 12,-2.1 1,-0.1 -1,-0.3 -0.999 111.8 19.5-136.7 137.7 29.4 3.7 18.3 23 23 A G > + 0 0 0 -2,-0.4 4,-1.9 1,-0.2 5,-0.2 0.560 51.0 165.0 97.6 15.7 29.9 0.1 19.1 24 24 A E T 4 S+ 0 0 7 1,-0.2 2,-1.9 2,-0.2 -1,-0.2 -0.342 80.1 7.4 -51.1 142.1 33.0 -1.4 17.6 25 25 A H T >4 S+ 0 0 12 1,-0.2 3,-0.6 6,-0.0 4,-0.4 -0.249 121.2 69.3 74.1 -49.1 33.8 -4.7 19.3 26 26 A F G >4>S+ 0 0 0 -2,-1.9 5,-1.8 1,-0.2 3,-1.3 0.817 88.8 65.3 -69.9 -28.8 30.5 -4.9 21.2 27 27 A V G ><5S+ 0 0 5 -4,-1.9 3,-1.7 1,-0.3 142,-0.5 0.817 90.1 65.2 -58.4 -35.3 28.6 -5.4 18.0 28 28 A V G < 5S+ 0 0 40 -3,-0.6 -1,-0.3 1,-0.3 -2,-0.2 0.785 103.7 48.5 -55.6 -27.9 30.4 -8.7 17.7 29 29 A H G < 5S- 0 0 32 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.178 134.3 -84.6-107.0 13.5 28.4 -9.8 20.8 30 30 A G T < 5S+ 0 0 24 -3,-1.7 -3,-0.2 1,-0.3 -2,-0.1 0.443 82.2 136.4 107.0 4.3 25.0 -8.6 19.6 31 31 A A < - 0 0 2 -5,-1.8 138,-0.4 -8,-0.1 -1,-0.3 -0.415 58.9-104.9 -80.6 155.8 25.0 -4.9 20.4 32 32 A E - 0 0 38 136,-0.1 2,-0.3 -2,-0.1 136,-0.2 -0.576 37.1-159.5 -77.4 145.8 23.8 -2.2 18.0 33 33 A A E - D 0 167B 0 134,-2.5 134,-2.7 -2,-0.2 2,-0.5 -0.912 12.3-142.4-124.9 151.8 26.4 -0.1 16.3 34 34 A I E -CD 22 166B 0 -12,-2.1 -12,-2.1 -2,-0.3 -13,-1.9 -0.975 21.8-176.0-116.6 117.8 26.3 3.3 14.6 35 35 A V E -CD 20 165B 0 130,-2.7 130,-2.4 -2,-0.5 2,-0.6 -0.899 12.9-147.2-114.0 143.1 28.4 3.6 11.5 36 36 A A E -CD 19 164B 0 -17,-3.2 -17,-2.4 -2,-0.4 2,-0.7 -0.949 3.2-154.8-118.5 117.8 28.9 6.8 9.5 37 37 A G E -CD 18 163B 2 126,-3.6 126,-1.7 -2,-0.6 285,-0.4 -0.847 29.4-144.0 -86.3 114.6 29.4 6.9 5.8 38 38 A I E - 0 0 1 -21,-1.5 -21,-0.3 -2,-0.7 283,-0.2 -0.230 16.7-117.7 -85.3 166.3 31.2 10.2 5.3 39 39 A S E S+ 0 0 36 281,-2.6 2,-0.1 -23,-0.1 282,-0.1 0.823 89.5 93.7 -68.9 -33.2 30.9 12.6 2.4 40 40 A E E + 0 0 35 280,-0.3 -23,-2.4 62,-0.1 2,-0.3 -0.404 62.6 178.0 -69.9 138.4 34.5 12.2 1.4 41 41 A Y E -C 16 0B 52 -25,-0.2 62,-2.6 -2,-0.1 2,-0.5 -0.835 36.6-120.2-144.7 164.4 34.9 9.5 -1.3 42 42 A T E -C 15 0B 0 -27,-2.4 -27,-2.2 -2,-0.3 2,-0.4 -0.952 32.5-153.7-109.5 132.9 37.0 7.5 -3.6 43 43 A E E -CE 14 100B 37 57,-0.8 57,-3.1 -2,-0.5 2,-0.4 -0.896 4.8-159.4-109.8 140.6 36.1 7.9 -7.3 44 44 A C E - E 0 99B 0 -31,-2.5 -31,-0.5 -2,-0.4 2,-0.4 -0.978 6.1-172.8-117.8 130.9 36.7 5.3 -10.1 45 45 A R E - E 0 98B 116 53,-2.3 53,-3.1 -2,-0.4 2,-0.3 -0.972 9.2-169.1-119.4 140.1 36.8 6.2 -13.8 46 46 A L E + E 0 97B 2 -2,-0.4 -37,-2.7 51,-0.2 2,-0.3 -0.937 11.6 171.5-128.4 147.7 37.0 3.5 -16.5 47 47 A E E -BE 8 96B 76 49,-1.7 49,-2.9 -2,-0.3 -39,-0.3 -0.978 39.1 -93.8-149.9 155.8 37.6 3.3 -20.2 48 48 A I E - E 0 95B 57 -41,-2.3 47,-0.3 -2,-0.3 -41,-0.1 -0.247 24.1-156.6 -64.9 148.4 38.2 0.6 -22.8 49 49 A N E > - E 0 94B 27 45,-2.4 45,-1.9 3,-0.2 3,-1.6 -0.778 18.4-150.3-126.8 80.5 41.8 -0.4 -23.6 50 50 A P T 3 S+ 0 0 81 0, 0.0 43,-0.1 0, 0.0 45,-0.0 -0.298 76.1 3.9 -61.1 136.5 41.5 -1.9 -27.1 51 51 A G T 3 S+ 0 0 61 1,-0.1 42,-0.1 43,-0.0 0, 0.0 0.269 108.2 98.6 78.4 -12.6 44.1 -4.6 -27.8 52 52 A V < - 0 0 64 -3,-1.6 42,-1.7 2,-0.1 -3,-0.2 -0.945 68.3-140.8-114.5 111.4 45.6 -4.5 -24.3 53 53 A P + 0 0 74 0, 0.0 38,-0.2 0, 0.0 41,-0.2 -0.228 53.9 12.2 -70.6 159.1 44.3 -7.3 -22.0 54 54 A G S S- 0 0 26 36,-3.2 41,-2.4 39,-0.2 2,-0.6 -0.099 95.2 -46.0 76.4-168.7 43.4 -6.9 -18.4 55 55 A L E -f 95 0B 32 39,-0.2 2,-0.6 41,-0.1 41,-0.2 -0.903 42.5-157.5-111.7 115.2 42.9 -4.0 -16.0 56 56 A Q E -f 96 0B 86 39,-3.2 41,-3.3 -2,-0.6 2,-0.6 -0.831 15.7-151.3 -93.6 118.5 45.5 -1.2 -15.9 57 57 A V E -f 97 0B 39 -2,-0.6 2,-0.6 39,-0.2 41,-0.2 -0.822 20.1-178.6-102.8 125.2 45.4 0.6 -12.6 58 58 A D E -f 98 0B 78 39,-2.8 41,-2.8 -2,-0.6 2,-0.9 -0.859 16.9-169.5-117.2 87.1 46.3 4.2 -12.3 59 59 A D E +f 99 0B 32 -2,-0.6 41,-0.1 39,-0.2 39,-0.1 -0.730 21.4 158.3 -91.4 104.4 45.9 4.7 -8.5 60 60 A Q + 0 0 115 39,-2.5 40,-0.1 -2,-0.9 -1,-0.1 0.180 21.0 138.8-115.0 17.2 46.0 8.4 -7.7 61 61 A R - 0 0 12 38,-0.1 2,-2.0 1,-0.1 43,-0.1 -0.273 65.5-113.4 -55.3 144.1 44.2 8.5 -4.3 62 62 A P + 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.319 56.6 167.7 -78.3 55.9 45.8 10.7 -1.7 63 63 A A - 0 0 23 -2,-2.0 43,-0.2 41,-0.2 3,-0.1 -0.284 42.6 -96.2 -69.7 151.4 46.7 7.7 0.5 64 64 A I > - 0 0 27 41,-2.0 3,-1.8 1,-0.2 4,-0.5 -0.285 66.1 -65.6 -59.2 158.9 49.1 8.0 3.4 65 65 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 -0.228 119.6 2.8 -56.4 128.7 52.7 7.1 2.6 66 66 A G T 3> S+ 0 0 37 -3,-0.1 4,-2.4 1,-0.0 5,-0.2 0.199 97.6 110.0 85.1 -14.6 53.2 3.4 1.7 67 67 A Y H <> S+ 0 0 18 -3,-1.8 4,-1.3 1,-0.2 5,-0.1 0.920 77.7 46.1 -60.8 -49.3 49.5 2.5 1.9 68 68 A I H > S+ 0 0 44 -4,-0.5 4,-1.0 1,-0.2 3,-0.4 0.924 114.5 47.7 -64.7 -41.7 48.9 1.9 -1.8 69 69 A A H >4 S+ 0 0 67 1,-0.2 3,-0.5 2,-0.2 4,-0.4 0.922 112.3 49.8 -62.1 -42.6 52.1 -0.2 -2.2 70 70 A Q H 3< S+ 0 0 142 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.694 116.4 40.7 -73.2 -20.4 51.3 -2.3 0.8 71 71 A K H 3X S+ 0 0 53 -4,-1.3 4,-2.8 -3,-0.4 -1,-0.2 0.482 85.4 98.9-103.1 -6.5 47.6 -3.0 -0.3 72 72 A R H S+ 0 0 124 -4,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.928 114.1 45.6 -62.4 -43.2 48.3 -7.4 -3.9 74 74 A E H > S+ 0 0 17 1,-0.2 4,-2.9 -3,-0.2 -2,-0.2 0.879 111.0 53.8 -63.3 -42.7 45.0 -7.4 -2.0 75 75 A Q H X S+ 0 0 2 -4,-2.8 4,-3.1 2,-0.2 5,-0.3 0.895 104.5 54.9 -56.1 -45.8 43.6 -4.8 -4.4 76 76 A I H X S+ 0 0 79 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.919 112.6 42.3 -53.0 -49.2 44.5 -7.1 -7.4 77 77 A K H X S+ 0 0 114 -4,-1.7 4,-2.2 69,-0.2 -2,-0.2 0.922 114.0 53.1 -65.5 -42.7 42.5 -9.9 -5.8 78 78 A A H X S+ 0 0 0 -4,-2.9 4,-1.7 68,-0.2 -2,-0.2 0.926 109.9 46.1 -57.9 -51.4 39.7 -7.6 -4.9 79 79 A H H X S+ 0 0 3 -4,-3.1 4,-2.5 1,-0.2 -1,-0.2 0.873 111.6 51.6 -62.2 -39.1 39.2 -6.1 -8.4 80 80 A Q H X S+ 0 0 91 -4,-1.7 4,-2.8 -5,-0.3 5,-0.2 0.887 105.9 55.8 -67.5 -36.9 39.3 -9.5 -10.0 81 81 A L H X S+ 0 0 60 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.897 110.1 45.7 -58.0 -43.1 36.6 -10.7 -7.6 82 82 A V H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.917 111.7 50.6 -68.1 -46.4 34.4 -7.9 -8.7 83 83 A L H <>S+ 0 0 2 -4,-2.5 5,-2.9 2,-0.2 4,-0.3 0.947 113.6 45.6 -56.5 -49.3 35.1 -8.5 -12.4 84 84 A D H ><5S+ 0 0 90 -4,-2.8 3,-1.1 1,-0.2 -2,-0.2 0.902 112.3 51.5 -59.8 -43.7 34.3 -12.2 -12.0 85 85 A H H 3<5S+ 0 0 67 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.870 113.5 44.0 -61.6 -38.0 31.1 -11.4 -10.0 86 86 A L T 3<5S- 0 0 17 -4,-2.4 -1,-0.3 -5,-0.1 -84,-0.2 0.362 113.4-119.3 -90.3 4.3 30.0 -9.0 -12.7 87 87 A K T < 5 + 0 0 128 -3,-1.1 -85,-3.1 -4,-0.3 2,-0.5 0.889 57.3 157.7 58.8 44.4 30.9 -11.5 -15.5 88 88 A V B < -a 2 0A 6 -5,-2.9 2,-0.5 -87,-0.2 -1,-0.2 -0.883 25.9-160.2-103.8 131.9 33.4 -9.0 -17.0 89 89 A D + 0 0 78 -87,-0.5 3,-0.3 -2,-0.5 4,-0.2 -0.959 17.1 174.5-120.3 116.4 36.1 -10.6 -19.2 90 90 A L + 0 0 16 -2,-0.5 -36,-3.2 1,-0.2 -1,-0.1 0.156 48.3 109.3-109.8 18.5 39.2 -8.6 -19.9 91 91 A S S S+ 0 0 91 -38,-0.2 -1,-0.2 3,-0.1 3,-0.1 0.731 90.8 25.8 -71.0 -22.2 41.2 -11.3 -21.8 92 92 A G S S+ 0 0 44 1,-0.5 2,-0.4 -3,-0.3 -2,-0.1 0.694 134.2 11.3 -98.1 -97.6 40.8 -9.5 -25.2 93 93 A D S S- 0 0 90 -4,-0.2 -1,-0.5 -42,-0.1 -39,-0.2 -0.729 81.0-163.6 -80.4 136.6 40.3 -5.7 -24.8 94 94 A G E -E 49 0B 2 -45,-1.9 -45,-2.4 -42,-1.7 2,-0.3 -0.046 12.6-104.0-104.3-157.5 41.0 -4.5 -21.3 95 95 A L E -Ef 48 55B 1 -41,-2.4 -39,-3.2 -47,-0.3 2,-0.5 -0.989 8.9-139.8-135.1 143.6 40.3 -1.5 -19.2 96 96 A K E -Ef 47 56B 105 -49,-2.9 -49,-1.7 -2,-0.3 2,-0.5 -0.931 25.6-160.2 -97.9 130.6 42.2 1.5 -18.0 97 97 A X E -Ef 46 57B 3 -41,-3.3 -39,-2.8 -2,-0.5 2,-0.5 -0.942 8.1-167.1-114.5 123.6 41.2 2.3 -14.4 98 98 A F E -Ef 45 58B 76 -53,-3.1 -53,-2.3 -2,-0.5 2,-0.5 -0.961 8.1-161.1-108.0 127.3 41.8 5.8 -12.9 99 99 A I E +Ef 44 59B 0 -41,-2.8 -39,-2.5 -2,-0.5 -55,-0.2 -0.948 30.6 124.8-113.9 127.0 41.3 6.0 -9.1 100 100 A G E +E 43 0B 7 -57,-3.1 -57,-0.8 -2,-0.5 3,-0.1 -0.253 3.5 127.9-143.5-140.4 40.8 9.3 -7.4 101 101 A G - 0 0 22 -59,-0.3 -59,-0.1 1,-0.1 -61,-0.1 0.106 68.6 -86.7 83.3 158.9 38.5 11.3 -5.1 102 102 A P S S+ 0 0 67 0, 0.0 -60,-0.2 0, 0.0 -1,-0.1 0.602 85.1 116.3 -84.1 -11.6 39.5 13.2 -1.9 103 103 A L - 0 0 0 -62,-2.6 -60,-0.1 -3,-0.1 -62,-0.0 -0.322 62.0-136.3 -55.4 135.7 39.2 10.3 0.6 104 104 A V - 0 0 22 -43,-0.1 -41,-0.2 -41,-0.1 7,-0.1 -0.828 15.3-135.5 -98.4 102.6 42.6 9.5 2.2 105 105 A P + 0 0 0 0, 0.0 -41,-2.0 0, 0.0 2,-0.3 -0.385 47.6 135.9 -59.2 129.7 43.1 5.7 2.3 106 106 A S > - 0 0 7 -43,-0.2 3,-1.6 -39,-0.1 5,-0.5 -0.900 63.9 -69.5-167.5 152.1 44.5 4.7 5.7 107 107 A S T 3 S+ 0 0 33 -2,-0.3 86,-0.1 1,-0.2 87,-0.1 -0.282 117.1 22.2 -53.6 130.3 43.7 1.9 8.1 108 108 A G T 3 S+ 0 0 25 179,-0.1 -1,-0.2 83,-0.1 -88,-0.2 0.140 95.5 92.4 104.1 -18.2 40.2 2.3 9.7 109 109 A I S < S- 0 0 0 -3,-1.6 -91,-2.3 -5,-0.1 -2,-0.1 0.358 94.4-117.7 -92.7 3.8 38.5 4.6 7.2 110 110 A G > + 0 0 6 -93,-0.2 4,-2.0 -4,-0.2 3,-0.2 0.764 60.9 151.2 65.5 30.5 37.0 1.7 5.1 111 111 A A H > + 0 0 3 -5,-0.5 4,-2.3 1,-0.2 5,-0.1 0.807 64.1 57.8 -66.4 -33.8 39.0 2.7 2.0 112 112 A S H > S+ 0 0 15 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.923 109.1 46.5 -64.7 -41.8 39.2 -0.8 0.5 113 113 A A H > S+ 0 0 0 2,-0.2 4,-2.9 -3,-0.2 -2,-0.2 0.910 109.6 53.6 -61.2 -43.5 35.3 -0.9 0.5 114 114 A S H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.879 109.2 52.1 -57.8 -39.4 35.2 2.6 -1.0 115 115 A D H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.972 113.3 39.9 -57.6 -61.4 37.5 1.2 -3.7 116 116 A V H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.820 115.4 53.7 -66.9 -28.1 35.4 -1.8 -4.6 117 117 A V H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.978 110.5 44.9 -66.7 -52.6 32.2 0.3 -4.3 118 118 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -74,-0.2 0.910 114.7 50.5 -56.1 -44.1 33.4 2.9 -6.8 119 119 A F H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.915 108.8 50.2 -58.4 -50.5 34.7 0.2 -9.1 120 120 A S H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.887 112.1 48.8 -56.2 -44.3 31.4 -1.7 -9.1 121 121 A R H X S+ 0 0 54 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.920 111.7 48.1 -62.4 -46.6 29.5 1.5 -9.9 122 122 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.878 111.7 50.0 -63.4 -40.3 31.9 2.4 -12.8 123 123 A L H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 5,-0.3 0.916 107.7 54.3 -61.4 -44.8 31.6 -1.1 -14.2 124 124 A S H X>S+ 0 0 15 -4,-2.3 5,-2.1 -5,-0.2 6,-0.6 0.931 112.2 45.3 -55.4 -44.8 27.8 -0.8 -13.9 125 125 A E H ><5S+ 0 0 24 -4,-2.3 3,-1.1 3,-0.2 -2,-0.2 0.976 115.9 43.1 -59.5 -55.4 28.1 2.4 -16.0 126 126 A L H 3<5S+ 0 0 0 -4,-2.8 -120,-2.7 1,-0.3 -121,-2.0 0.855 123.9 35.9 -68.1 -37.0 30.5 1.1 -18.6 127 127 A Y H 3<5S- 0 0 11 -4,-3.1 -1,-0.3 -123,-0.2 -2,-0.2 0.371 106.1-128.3 -92.7 3.1 28.7 -2.3 -19.1 128 128 A Q T <<5 + 0 0 92 -3,-1.1 -3,-0.2 -4,-0.5 -4,-0.1 0.937 54.0 152.7 45.3 60.4 25.3 -0.6 -18.5 129 129 A L < - 0 0 49 -5,-2.1 -4,-0.1 -6,-0.2 -5,-0.1 0.603 44.1-143.0 -92.6 -14.1 24.3 -3.1 -15.9 130 130 A N - 0 0 130 -6,-0.6 -5,-0.1 1,-0.2 -9,-0.1 0.880 25.9-165.2 47.9 47.2 21.9 -0.8 -14.1 131 131 A L - 0 0 32 -11,-0.1 -1,-0.2 -10,-0.1 2,-0.1 -0.338 11.2-134.7 -58.3 137.3 23.0 -2.2 -10.7 132 132 A T > - 0 0 66 1,-0.1 4,-2.7 -2,-0.0 5,-0.2 -0.390 31.0-100.7 -79.4 171.1 20.7 -1.3 -7.8 133 133 A D H > S+ 0 0 71 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.921 127.5 53.0 -60.8 -43.9 22.3 -0.2 -4.5 134 134 A E H > S+ 0 0 152 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.932 110.1 47.9 -53.5 -48.0 21.7 -3.7 -3.2 135 135 A E H > S+ 0 0 91 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.890 112.2 48.1 -62.7 -43.9 23.5 -5.1 -6.2 136 136 A V H X S+ 0 0 1 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.936 110.7 52.4 -59.5 -47.7 26.5 -2.7 -5.9 137 137 A N H X S+ 0 0 25 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.878 110.5 47.2 -58.1 -41.9 26.7 -3.5 -2.1 138 138 A L H X S+ 0 0 92 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.859 110.8 51.4 -64.6 -41.1 26.9 -7.2 -2.8 139 139 A S H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.925 112.2 46.7 -63.5 -44.4 29.5 -6.7 -5.5 140 140 A A H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 -2,-0.2 0.929 110.6 53.5 -61.6 -44.4 31.6 -4.6 -3.0 141 141 A F H < S+ 0 0 86 -4,-2.5 4,-0.4 1,-0.2 -1,-0.2 0.893 109.8 46.9 -59.1 -41.1 31.1 -7.3 -0.4 142 142 A V H >< S+ 0 0 46 -4,-2.3 3,-1.3 1,-0.2 -1,-0.2 0.941 114.4 47.3 -66.1 -43.9 32.4 -10.0 -2.8 143 143 A G H 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183 183 A Q S S- 0 0 77 51,-0.1 2,-0.2 139,-0.1 141,-0.1 -0.959 77.8-113.6-129.3 144.2 22.1 18.0 11.2 184 184 A R - 0 0 137 -2,-0.3 2,-0.6 139,-0.1 138,-0.2 -0.532 25.8-140.6 -69.0 140.2 25.6 18.1 9.7 185 185 A L E -H 321 0C 1 136,-2.0 136,-1.9 -2,-0.2 2,-0.8 -0.946 8.2-154.3-102.3 119.0 28.3 16.2 11.7 186 186 A Y E -HI 320 293C 43 107,-0.7 107,-3.1 -2,-0.6 2,-0.3 -0.854 23.6-171.9 -93.7 105.9 31.6 18.1 11.7 187 187 A L E -HI 319 292C 0 132,-2.4 132,-1.9 -2,-0.8 2,-0.5 -0.796 25.9-162.5-106.2 142.3 34.3 15.3 12.3 188 188 A V E -HI 318 291C 0 103,-2.1 103,-2.6 -2,-0.3 2,-0.4 -0.994 18.4-169.0-113.2 120.4 38.0 15.4 12.9 189 189 A V E -HI 317 290C 0 128,-2.1 128,-2.5 -2,-0.5 2,-0.4 -0.939 3.2-160.9-111.5 137.7 39.4 11.9 12.2 190 190 A V E -HI 316 289C 1 99,-2.5 99,-1.8 -2,-0.4 2,-0.4 -0.961 7.9-147.8-125.9 129.2 43.0 11.2 13.3 191 191 A G E -HI 315 288C 0 124,-2.4 124,-1.5 -2,-0.4 123,-0.7 -0.815 3.7-163.8 -96.7 135.9 45.4 8.5 12.1 192 192 A T - 0 0 8 95,-2.5 -1,-0.1 -2,-0.4 96,-0.1 0.671 35.5-126.7 -86.1 -21.5 47.9 7.0 14.5 193 193 A G S S+ 0 0 39 1,-0.3 2,-0.5 94,-0.3 95,-0.1 0.446 72.6 121.6 84.3 3.8 50.1 5.4 11.8 194 194 A I - 0 0 58 93,-0.3 93,-2.9 -87,-0.1 2,-0.5 -0.852 56.5-141.3-105.3 131.2 49.8 2.1 13.6 195 195 A N - 0 0 134 -2,-0.5 2,-0.3 91,-0.2 90,-0.0 -0.790 17.8-168.1 -95.0 130.1 48.3 -1.0 12.0 196 196 A A - 0 0 28 -2,-0.5 2,-0.8 4,-0.0 87,-0.1 -0.887 21.8-126.5-117.6 148.0 46.0 -3.3 14.0 197 197 A S > - 0 0 67 -2,-0.3 4,-2.5 1,-0.2 5,-0.3 -0.837 13.9-160.7 -95.2 104.2 44.7 -6.8 13.2 198 198 A T H > S+ 0 0 73 -2,-0.8 4,-3.1 1,-0.2 5,-0.3 0.920 92.4 50.3 -44.0 -57.6 40.9 -6.8 13.5 199 199 A A H > S+ 0 0 46 -50,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.884 112.4 47.5 -50.9 -46.4 40.8 -10.6 13.8 200 200 A K H > S+ 0 0 121 2,-0.2 4,-1.7 -3,-0.2 -1,-0.2 0.870 115.5 42.8 -65.0 -42.4 43.5 -10.6 16.5 201 201 A V H X S+ 0 0 4 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.923 112.8 52.7 -71.4 -45.4 42.0 -7.9 18.7 202 202 A V H X S+ 0 0 23 -4,-3.1 4,-1.9 -5,-0.3 -2,-0.2 0.877 110.4 49.1 -58.2 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162.3-141.3 67.1 35.5 -12.8 32.8 213 213 A P H > S+ 0 0 81 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.886 80.9 44.6 -60.0 -40.1 32.0 -13.6 31.8 214 214 A V H > S+ 0 0 116 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.894 115.6 45.4 -75.1 -38.8 30.4 -11.5 34.5 215 215 A Q H > S+ 0 0 19 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.951 114.6 48.7 -67.6 -46.9 32.7 -8.5 34.1 216 216 A F H X S+ 0 0 1 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.937 108.7 52.6 -56.6 -49.6 32.3 -8.5 30.3 217 217 A K H X S+ 0 0 111 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.866 107.6 54.0 -55.5 -37.1 28.5 -8.8 30.5 218 218 A R H X S+ 0 0 18 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.964 111.3 43.2 -61.5 -49.7 28.6 -5.8 32.8 219 219 A L H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.860 112.8 54.3 -62.8 -38.9 30.6 -3.7 30.2 220 220 A Y H X S+ 0 0 34 -4,-3.0 4,-2.0 2,-0.2 -1,-0.2 0.897 110.9 43.4 -60.3 -45.0 28.3 -5.0 27.4 221 221 A D H X S+ 0 0 49 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.916 109.5 57.5 -72.1 -38.0 25.1 -3.9 29.1 222 222 A N H X S+ 0 0 10 -4,-2.4 4,-1.4 -5,-0.2 -1,-0.2 0.883 108.0 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107.6 49.3 -51.6 -37.2 24.3 18.4 35.7 552 225 B H H X S+ 0 0 65 -4,-1.4 4,-2.1 2,-0.2 -1,-0.3 0.892 109.4 52.3 -69.2 -39.3 23.1 15.6 33.4 553 226 B I H X S+ 0 0 5 -4,-1.6 4,-1.9 -3,-0.3 -2,-0.2 0.953 113.6 41.3 -60.9 -52.4 25.4 13.1 35.1 554 227 B V H X S+ 0 0 4 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.861 111.0 57.5 -68.2 -33.1 24.3 13.9 38.7 555 228 B S H X S+ 0 0 59 -4,-1.9 4,-1.3 -5,-0.4 -1,-0.2 0.939 111.7 42.6 -58.2 -44.4 20.7 14.0 37.6 556 229 B Q H X S+ 0 0 30 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.787 110.5 57.0 -73.4 -29.0 21.0 10.5 36.3 557 230 B A H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.927 106.0 49.0 -65.3 -46.0 23.0 9.5 39.4 558 231 B R H X S+ 0 0 85 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.861 112.5 50.2 -59.7 -36.5 20.1 10.6 41.7 559 232 B E H X S+ 0 0 90 -4,-1.3 4,-1.7 -5,-0.2 -2,-0.2 0.873 108.7 50.2 -69.7 -40.9 17.8 8.6 39.4 560 233 B A H X>S+ 0 0 2 -4,-2.3 5,-2.6 2,-0.2 4,-0.9 0.849 109.9 51.5 -65.8 -34.4 20.1 5.5 39.7 561 234 B L H <5S+ 0 0 7 -4,-2.3 3,-0.4 3,-0.2 -2,-0.2 0.899 110.6 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85.7 -1.3 -75.2 -16.1 29.6 -4.8 43.6 622 295 B S S > S- 0 0 24 1,-0.1 4,-1.3 -109,-0.1 5,-0.1 -0.992 74.9 -97.5-164.3 165.8 30.3 -6.7 46.8 623 296 B S H > S+ 0 0 43 -2,-0.3 4,-1.1 1,-0.2 3,-0.4 0.938 126.1 47.2 -51.4 -45.3 32.6 -7.2 49.9 624 297 B D H > S+ 0 0 112 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.852 105.8 54.4 -69.9 -39.2 34.2 -9.9 47.9 625 298 B Q H > S+ 0 0 75 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.704 104.9 58.6 -68.9 -17.4 34.6 -8.0 44.6 626 299 B R H X S+ 0 0 18 -4,-1.3 4,-2.7 -3,-0.4 5,-0.2 0.879 96.0 61.8 -72.6 -40.4 36.4 -5.4 46.7 627 300 B D H X S+ 0 0 71 -4,-1.1 4,-2.3 1,-0.2 -2,-0.2 0.856 105.0 47.2 -53.4 -40.3 39.0 -8.1 47.8 628 301 B A H X S+ 0 0 46 -4,-1.0 4,-2.7 2,-0.2 -1,-0.2 0.816 109.5 53.2 -75.5 -32.5 40.1 -8.5 44.2 629 302 B I H X S+ 0 0 0 -4,-0.9 4,-2.8 2,-0.2 -2,-0.2 0.952 111.6 45.1 -65.1 -48.1 40.3 -4.7 43.6 630 303 B V H X S+ 0 0 6 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.946 114.2 50.2 -59.3 -49.5 42.6 -4.3 46.7 631 304 B K H X S+ 0 0 162 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.915 112.1 47.6 -50.6 -50.6 44.6 -7.3 45.5 632 305 B G H X S+ 0 0 2 -4,-2.7 4,-3.2 2,-0.2 5,-0.4 0.916 111.0 50.1 -60.9 -46.6 44.9 -5.9 42.0 633 306 B L H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 7,-0.3 0.907 111.8 47.9 -58.0 -45.7 46.0 -2.4 43.2 634 307 B K H < S+ 0 0 156 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.877 120.0 39.4 -62.3 -40.1 48.6 -3.9 45.5 635 308 B A H < S+ 0 0 69 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.907 132.9 18.4 -76.0 -41.3 50.0 -6.1 42.7 636 309 B K H < S+ 0 0 137 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.548 110.9 65.8-115.4 -12.9 49.7 -3.7 39.8 637 310 B C >< + 0 0 3 -4,-2.2 3,-1.8 -5,-0.4 -1,-0.2 -0.807 41.1 173.4-127.0 88.3 49.4 -0.1 40.9 638 311 B P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.738 80.9 69.4 -63.1 -24.1 52.4 1.3 42.7 639 312 B E T 3 S+ 0 0 38 1,-0.2 2,-1.5 -3,-0.1 3,-0.2 0.563 76.5 89.5 -67.8 -13.8 50.6 4.7 42.7 640 313 B A < + 0 0 12 -3,-1.8 -121,-0.2 -7,-0.3 -1,-0.2 -0.606 51.9 165.1 -87.3 80.2 48.2 3.2 45.2 641 314 B K + 0 0 132 -2,-1.5 2,-0.4 -123,-0.7 -1,-0.2 0.814 66.5 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41 -143,-1.9 -143,-2.5 -145,-0.1 2,-1.9 -0.988 39.3-139.8-149.3 128.5 19.9 4.5 55.4 652 325 B A 0 0 100 -2,-0.4 -145,-0.2 1,-0.2 -143,-0.1 -0.301 360.0 360.0 -79.1 53.3 16.3 5.6 55.6 653 326 B A 0 0 68 -2,-1.9 -1,-0.2 -147,-0.3 -146,-0.1 0.857 360.0 360.0 75.0 360.0 17.5 9.2 55.1