==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 25-AUG-04 1XAI . COMPND 2 MOLECULE: 3-DEHYDROQUINATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.E.NICHOLS,J.REN,K.LESLIE,B.DHALIWAL,M.LOCKYER,I.CHARLES, . 704 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26212.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 538 76.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 6.0 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 . 52 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 246 34.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.7 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 6 0 2 2 0 0 4 4 2 2 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 2 0 6 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 . 4 0 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 M 0 0 73 0, 0.0 15,-3.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 117.5 71.7 41.8 22.9 2 2 A K E -A 15 0A 115 13,-0.2 2,-0.3 11,-0.1 13,-0.2 -0.803 360.0-179.3-104.5 144.2 70.8 43.4 19.6 3 3 A L E -A 14 0A 39 11,-1.2 11,-1.2 -2,-0.3 2,-0.3 -0.859 10.2-152.8-134.4 169.1 72.6 42.6 16.3 4 4 A Q E -A 13 0A 102 -2,-0.3 2,-0.2 9,-0.2 152,-0.0 -0.964 20.9-118.6-153.1 133.7 72.4 43.7 12.7 5 5 A T - 0 0 0 7,-1.9 2,-0.6 -2,-0.3 218,-0.1 -0.497 22.7-144.5 -68.3 129.9 73.2 42.2 9.3 6 6 A T + 0 0 106 216,-0.3 -1,-0.1 -2,-0.2 5,-0.1 -0.270 48.4 137.2 -94.8 47.3 75.9 44.2 7.5 7 7 A Y - 0 0 15 -2,-0.6 4,-0.1 2,-0.2 220,-0.1 -0.408 65.2-108.2 -83.4 169.0 74.6 43.9 4.0 8 8 A P S S+ 0 0 129 0, 0.0 3,-0.1 0, 0.0 2,-0.1 0.986 95.5 12.0 -60.1 -62.8 74.6 46.9 1.6 9 9 A S S S+ 0 0 64 1,-0.2 -2,-0.2 -3,-0.0 0, 0.0 -0.238 119.5 19.7-101.1-168.9 70.9 47.5 1.5 10 10 A N S S- 0 0 132 -2,-0.1 2,-0.3 1,-0.1 -1,-0.2 0.556 70.8-179.9 2.5 95.9 67.9 46.3 3.5 11 11 A N - 0 0 54 -3,-0.1 -1,-0.1 -4,-0.1 -5,-0.1 -0.854 11.5-148.3-113.0 150.5 69.5 45.0 6.8 12 12 A Y - 0 0 2 -2,-0.3 -7,-1.9 1,-0.0 144,-0.2 -0.863 8.3-123.9-123.4 154.2 67.6 43.4 9.7 13 13 A P E -A 4 0A 16 0, 0.0 144,-1.9 0, 0.0 2,-0.3 -0.287 10.4-153.0 -85.1 171.7 68.0 43.2 13.6 14 14 A I E -Ab 3 157A 0 -11,-1.2 -11,-1.2 142,-0.2 2,-0.7 -0.845 7.2-158.5-148.0 107.2 68.3 40.2 15.8 15 15 A Y E +Ab 2 158A 33 142,-3.3 144,-2.6 -2,-0.3 2,-0.6 -0.828 12.3 177.9 -94.5 114.7 67.1 40.6 19.4 16 16 A V E + b 0 159A 6 -15,-3.1 2,-0.3 -2,-0.7 144,-0.2 -0.757 32.8 119.7-117.1 82.4 68.6 38.0 21.7 17 17 A E E S- b 0 160A 52 142,-0.6 144,-3.4 -2,-0.6 3,-0.5 -0.817 72.9-107.5-135.6 173.8 67.4 38.7 25.2 18 18 A H S S+ 0 0 78 142,-0.3 142,-0.1 -2,-0.3 -2,-0.0 0.293 121.8 32.7 -88.4 9.8 65.3 37.1 27.9 19 19 A G S > S+ 0 0 29 140,-0.1 3,-2.1 142,-0.0 4,-0.3 0.146 75.4 126.7-146.5 14.7 62.4 39.4 27.3 20 20 A A G > + 0 0 0 -3,-0.5 3,-1.3 1,-0.3 4,-0.1 0.670 55.0 85.8 -50.5 -20.5 62.8 39.9 23.5 21 21 A I G > S+ 0 0 33 1,-0.3 3,-0.5 2,-0.2 -1,-0.3 0.637 81.9 62.4 -58.8 -13.7 59.1 38.8 23.2 22 22 A K G X S+ 0 0 130 -3,-2.1 3,-0.9 1,-0.2 4,-0.3 0.839 83.9 74.1 -80.2 -36.1 58.3 42.4 23.8 23 23 A Y G < S+ 0 0 49 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.419 78.5 82.3 -59.6 1.4 60.1 43.7 20.7 24 24 A I G X> S+ 0 0 10 -3,-0.5 3,-1.5 1,-0.2 4,-1.2 0.972 84.8 51.7 -70.6 -57.8 57.2 42.3 18.6 25 25 A G H <> S+ 0 0 35 -3,-0.9 4,-0.8 1,-0.3 -1,-0.2 0.598 87.4 77.8 -57.8 -18.9 54.7 45.2 19.0 26 26 A T H 34 S+ 0 0 90 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.498 111.6 30.4 -71.9 2.2 57.1 47.9 17.9 27 27 A Y H <4 S+ 0 0 28 -3,-1.5 -2,-0.2 4,-0.0 4,-0.2 0.687 97.5 80.3-120.3 -55.2 56.3 46.6 14.5 28 28 A L H >< S+ 0 0 8 -4,-1.2 2,-1.0 1,-0.2 3,-0.8 0.694 95.2 51.6 -28.2 -44.5 52.7 45.2 14.5 29 29 A N T 3< S+ 0 0 97 -4,-0.8 -1,-0.2 1,-0.2 3,-0.1 -0.701 98.9 59.9-105.5 80.7 51.2 48.6 14.1 30 30 A Q T 3 S+ 0 0 112 -2,-1.0 2,-0.4 1,-0.2 -1,-0.2 -0.025 94.1 81.4-179.1 8.8 53.1 49.9 11.1 31 31 A F S < S- 0 0 9 -3,-0.8 -1,-0.2 -4,-0.2 61,-0.2 -1.000 82.2-133.7-129.5 126.6 51.8 47.0 9.1 32 32 A D S S- 0 0 31 59,-1.5 2,-0.3 -2,-0.4 60,-0.2 0.834 91.1 -7.3 -49.6 -32.5 48.4 47.1 7.5 33 33 A Q E -c 92 0A 21 58,-0.7 60,-1.5 56,-0.1 2,-0.4 -0.983 60.8-148.1-159.8 163.1 48.0 43.6 8.9 34 34 A S E -cd 93 59A 0 24,-0.8 26,-1.7 -2,-0.3 2,-0.5 -0.991 4.5-160.8-143.0 130.9 49.9 40.8 10.6 35 35 A F E -cd 94 60A 0 58,-2.7 60,-2.2 -2,-0.4 2,-0.9 -0.956 12.4-149.7-115.2 115.1 49.4 37.0 10.4 36 36 A L E -cd 95 61A 8 24,-3.1 26,-4.2 -2,-0.5 2,-0.6 -0.754 8.1-164.9 -91.4 104.0 50.8 34.9 13.2 37 37 A L E +cd 96 62A 1 58,-1.5 60,-1.8 -2,-0.9 2,-0.4 -0.790 18.6 176.2 -87.4 119.2 51.8 31.5 11.9 38 38 A I E -cd 97 63A 3 24,-2.8 26,-0.9 -2,-0.6 60,-0.2 -0.988 34.4-108.4-136.8 129.1 52.3 29.3 15.0 39 39 A D E > - d 0 64A 15 58,-0.9 4,-1.7 -2,-0.4 27,-0.2 -0.029 33.4-118.7 -42.5 146.3 53.1 25.6 15.4 40 40 A E T 4 S+ 0 0 87 24,-0.6 4,-0.5 1,-0.2 -1,-0.1 0.784 113.1 38.7 -65.6 -28.7 50.1 23.6 16.6 41 41 A Y T >> S+ 0 0 126 2,-0.2 4,-2.2 1,-0.1 3,-0.6 0.834 111.3 55.6 -88.6 -39.7 52.0 22.5 19.8 42 42 A V H 3> S+ 0 0 14 1,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.873 103.6 59.6 -60.0 -32.9 53.7 25.8 20.5 43 43 A N H 3< S+ 0 0 24 -4,-1.7 -1,-0.3 2,-0.2 -2,-0.2 0.851 106.5 45.3 -62.4 -36.8 50.2 27.3 20.4 44 44 A Q H X4 S+ 0 0 115 -3,-0.6 3,-1.0 -4,-0.5 -2,-0.2 0.992 113.1 50.4 -68.0 -62.6 49.2 25.0 23.3 45 45 A Y H 3< S+ 0 0 135 -4,-2.2 2,-1.0 1,-0.3 3,-0.2 0.888 119.3 33.7 -37.2 -67.1 52.3 25.7 25.4 46 46 A F T 3X S+ 0 0 29 -4,-2.4 4,-0.7 1,-0.2 -1,-0.3 -0.491 74.7 154.6 -98.9 65.3 52.2 29.5 25.1 47 47 A A T <4 S+ 0 0 55 -3,-1.0 3,-0.3 -2,-1.0 -1,-0.2 0.945 81.9 15.3 -53.8 -61.8 48.4 30.0 25.1 48 48 A N T >> S+ 0 0 111 -3,-0.2 3,-1.9 1,-0.2 4,-0.6 0.645 99.5 99.2 -91.0 -18.2 48.2 33.6 26.5 49 49 A K T 34 S+ 0 0 71 1,-0.3 3,-0.2 2,-0.1 -1,-0.2 0.806 93.1 38.5 -35.1 -40.2 51.9 34.3 25.9 50 50 A F T 3< S+ 0 0 7 -4,-0.7 -1,-0.3 -3,-0.3 4,-0.2 -0.349 87.1 93.2-114.5 51.6 50.8 36.1 22.8 51 51 A D T <> S+ 0 0 62 -3,-1.9 4,-1.8 3,-0.2 -1,-0.2 0.691 72.0 71.4-105.0 -34.0 47.6 37.9 23.8 52 52 A D T < S+ 0 0 131 -4,-0.6 -2,-0.1 -3,-0.2 -3,-0.1 0.727 121.1 17.7 -53.7 -23.9 49.3 41.1 24.8 53 53 A I T 4 S+ 0 0 26 3,-0.1 3,-0.3 -25,-0.0 6,-0.3 0.511 120.3 61.7-125.4 -14.5 49.7 41.5 21.0 54 54 A L T 4 S+ 0 0 34 -4,-0.2 2,-1.3 1,-0.2 -3,-0.2 0.818 83.4 75.3 -86.4 -33.2 47.3 39.1 19.4 55 55 A S S < S+ 0 0 97 -4,-1.8 -1,-0.2 2,-0.1 2,-0.2 0.069 80.0 116.2 -70.4 33.7 44.0 40.6 20.7 56 56 A Y S S- 0 0 117 -2,-1.3 -3,-0.1 -3,-0.3 -4,-0.0 -0.516 79.8-114.6 -99.3 171.4 44.5 43.4 18.2 57 57 A E S S+ 0 0 177 -2,-0.2 -1,-0.1 1,-0.1 -2,-0.1 0.544 113.2 38.3 -79.2 -12.2 42.5 44.4 15.1 58 58 A N S S+ 0 0 16 -25,-0.1 -24,-0.8 -4,-0.0 -1,-0.1 0.809 95.6 85.8-105.1 -45.4 45.3 43.5 12.7 59 59 A V E -d 34 0A 9 -6,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.346 51.2-177.7 -65.0 132.0 46.8 40.3 14.1 60 60 A H E -d 35 0A 61 -26,-1.7 -24,-3.1 -2,-0.1 2,-0.5 -0.990 23.7-128.5-128.8 136.1 45.2 37.0 13.2 61 61 A K E -d 36 0A 81 -2,-0.4 2,-0.5 -26,-0.2 -24,-0.2 -0.758 21.2-169.5 -91.0 128.9 46.5 33.7 14.5 62 62 A V E -d 37 0A 11 -26,-4.2 -24,-2.8 -2,-0.5 2,-0.7 -0.973 7.0-156.5-117.1 121.1 47.2 31.0 12.0 63 63 A I E +d 38 0A 82 -2,-0.5 -24,-0.2 -26,-0.2 -26,-0.1 -0.876 16.1 179.5-104.8 112.9 47.8 27.5 13.3 64 64 A I E -d 39 0A 4 -26,-0.9 -24,-0.6 -2,-0.7 3,-0.1 -0.420 40.9 -65.5 -99.8 175.8 49.8 25.3 11.0 65 65 A P - 0 0 32 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.277 63.9 -87.4 -64.2 152.5 51.0 21.7 11.5 66 66 A A S > S- 0 0 9 -27,-0.2 3,-1.4 3,-0.2 4,-0.0 -0.426 76.8 -54.5 -64.4 118.7 53.5 20.8 14.2 67 67 A G G > S+ 0 0 18 -2,-0.3 3,-2.1 1,-0.2 4,-0.4 -0.065 123.1 7.1 52.0-143.6 57.1 21.2 13.0 68 68 A E G 3 S+ 0 0 76 1,-0.3 -1,-0.2 2,-0.2 72,-0.1 0.471 116.4 76.8 -50.5 -5.1 58.3 19.4 9.9 69 69 A K G < S+ 0 0 144 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.409 91.9 53.7 -89.3 2.2 54.8 18.2 9.2 70 70 A T S < S+ 0 0 0 -3,-2.1 2,-2.3 -5,-0.2 -1,-0.2 0.629 82.3 89.0-106.2 -22.3 53.9 21.7 7.8 71 71 A K + 0 0 0 -4,-0.4 69,-3.0 68,-0.1 2,-0.3 -0.274 67.7 110.4 -76.3 54.9 56.7 22.0 5.3 72 72 A T S > S- 0 0 47 -2,-2.3 4,-1.5 67,-0.2 69,-0.1 -0.819 78.3-115.4-125.5 165.0 54.8 20.4 2.5 73 73 A F H > S+ 0 0 9 -2,-0.3 4,-1.9 67,-0.2 5,-0.2 0.932 113.5 56.3 -62.6 -47.4 53.3 21.6 -0.8 74 74 A E H > S+ 0 0 110 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.905 109.0 44.0 -52.2 -49.9 49.8 20.9 0.4 75 75 A Q H > S+ 0 0 20 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.842 106.1 63.8 -67.1 -32.5 50.0 23.1 3.5 76 76 A Y H X S+ 0 0 2 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.941 107.2 41.4 -56.2 -49.2 51.7 25.8 1.5 77 77 A Q H X S+ 0 0 37 -4,-1.9 4,-3.2 2,-0.2 5,-0.4 0.979 114.4 50.2 -63.0 -58.7 48.6 26.3 -0.7 78 78 A E H X S+ 0 0 120 -4,-1.8 4,-3.5 1,-0.2 5,-0.2 0.921 113.2 44.7 -43.6 -62.7 46.0 26.0 2.1 79 79 A T H X S+ 0 0 3 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.844 116.1 46.7 -54.6 -41.8 47.8 28.5 4.4 80 80 A L H X S+ 0 0 0 -4,-1.8 4,-3.1 -5,-0.3 5,-0.3 0.974 115.3 44.6 -66.0 -54.8 48.4 31.0 1.6 81 81 A E H X S+ 0 0 21 -4,-3.2 4,-2.0 1,-0.2 -2,-0.2 0.921 113.7 51.6 -55.4 -45.6 44.9 30.8 0.2 82 82 A Y H < S+ 0 0 123 -4,-3.5 3,-0.2 -5,-0.4 -1,-0.2 0.962 113.2 45.4 -55.4 -52.4 43.5 31.0 3.7 83 83 A I H >< S+ 0 0 0 -4,-2.6 3,-1.5 1,-0.2 -2,-0.2 0.965 109.8 52.5 -53.9 -62.2 45.7 34.2 4.3 84 84 A L H >< S+ 0 0 4 -4,-3.1 3,-1.8 1,-0.3 4,-0.5 0.796 89.2 78.3 -46.3 -37.4 44.8 35.9 1.0 85 85 A S T 3< S+ 0 0 58 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.1 0.412 84.9 68.0 -57.6 7.7 41.1 35.5 1.7 86 86 A H T < S- 0 0 52 -3,-1.5 -1,-0.3 579,-0.0 -2,-0.1 0.044 111.5-117.0-114.4 21.3 41.7 38.5 4.0 87 87 A H < - 0 0 61 -3,-1.8 -2,-0.1 574,-0.0 -3,-0.1 0.906 49.8-174.7 40.1 59.7 42.4 41.0 1.2 88 88 A V - 0 0 2 -4,-0.5 2,-0.3 -5,-0.1 581,-0.1 0.154 12.9-136.0 -68.5-168.8 45.9 41.5 2.5 89 89 A T > - 0 0 5 579,-0.1 3,-0.6 -56,-0.1 581,-0.1 -0.893 30.2 -98.9-144.1 170.4 48.4 44.1 1.1 90 90 A R T 3 S+ 0 0 42 579,-0.5 2,-0.3 1,-0.3 28,-0.1 0.652 119.5 64.6 -68.9 -12.8 52.1 44.1 0.2 91 91 A N T 3 S+ 0 0 61 26,-0.1 -59,-1.5 2,-0.1 -58,-0.7 -0.398 76.2 112.0-109.1 54.6 52.6 45.7 3.6 92 92 A T E < -c 33 0A 0 -3,-0.6 26,-2.6 -2,-0.3 2,-0.4 -0.731 55.9-138.5-114.3 163.8 51.5 42.8 5.8 93 93 A A E -ce 34 118A 0 -60,-1.5 -58,-2.7 -2,-0.3 2,-0.5 -0.972 2.9-145.5-131.3 146.2 53.8 40.9 8.0 94 94 A I E -ce 35 119A 0 24,-3.1 26,-3.0 -2,-0.4 2,-0.7 -0.955 14.3-156.6-109.5 124.2 54.1 37.2 8.8 95 95 A I E -ce 36 120A 8 -60,-2.2 -58,-1.5 -2,-0.5 2,-0.5 -0.912 4.4-157.1-105.3 109.8 55.2 36.4 12.4 96 96 A A E +ce 37 121A 1 24,-2.4 26,-1.7 -2,-0.7 2,-0.4 -0.767 14.6 176.7 -87.8 125.7 56.8 33.0 12.8 97 97 A V E +ce 38 122A 1 -60,-1.8 -58,-0.9 -2,-0.5 2,-0.3 -0.810 47.3 38.6-132.2 91.8 56.6 31.7 16.3 98 98 A G E S- e 0 123A 2 24,-0.7 26,-1.0 -2,-0.4 27,-0.4 -0.988 89.2 -25.3 165.6-159.7 58.0 28.2 16.7 99 99 A G S > S- 0 0 20 -2,-0.3 4,-0.9 24,-0.2 -1,-0.2 0.355 73.5 -81.8 -65.5-160.3 60.9 25.9 15.7 100 100 A G H > S+ 0 0 10 2,-0.2 4,-2.7 3,-0.1 5,-0.2 0.837 127.3 55.7 -76.3 -32.6 63.0 25.9 12.6 101 101 A A H > S+ 0 0 9 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.960 107.6 44.5 -65.1 -53.5 60.3 24.1 10.7 102 102 A T H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.835 115.5 54.5 -62.2 -24.3 57.5 26.6 11.4 103 103 A G H X S+ 0 0 2 -4,-0.9 4,-1.8 2,-0.2 -2,-0.2 0.923 106.5 46.1 -73.0 -47.8 60.1 29.2 10.5 104 104 A D H X S+ 0 0 12 -4,-2.7 4,-1.8 2,-0.2 34,-1.6 0.930 117.9 45.7 -60.1 -46.6 61.1 27.8 7.1 105 105 A F H >X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 3,-0.7 0.983 112.6 45.8 -60.6 -64.0 57.5 27.4 6.2 106 106 A A H 3X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.3 -1,-0.2 0.834 114.1 54.4 -49.6 -33.4 56.2 30.8 7.4 107 107 A G H 3X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.2 -1,-0.3 0.872 107.2 46.2 -70.1 -38.8 59.2 32.2 5.6 108 108 A F H X S+ 0 0 0 -4,-2.2 4,-1.6 2,-0.2 3,-1.2 0.969 114.4 42.3 -72.3 -55.6 54.9 31.8 2.7 110 110 A A H 3< S+ 0 0 0 -4,-2.9 7,-2.3 1,-0.3 -2,-0.2 0.858 110.8 57.7 -57.2 -39.7 55.9 35.4 3.5 111 111 A A H 3< S+ 0 0 4 -4,-2.4 -1,-0.3 5,-0.2 -2,-0.2 0.694 117.3 32.2 -67.6 -19.3 58.6 35.3 0.7 112 112 A T H X< S+ 0 0 2 -3,-1.2 390,-2.2 -4,-0.6 3,-1.7 0.501 84.6 115.3-116.7 -8.4 56.0 34.5 -1.9 113 113 A L B >< S-G 501 0B 0 -4,-1.6 3,-2.7 1,-0.3 388,-0.2 -0.531 106.3 -15.8 -66.3 121.3 52.8 36.3 -0.7 114 114 A L T 3 S- 0 0 2 386,-2.5 -1,-0.3 -2,-0.4 387,-0.2 0.834 130.7 -57.1 48.2 35.7 52.1 39.0 -3.3 115 115 A R T < S- 0 0 15 -3,-1.7 389,-0.5 387,-0.3 -1,-0.3 0.614 124.1 -11.5 71.2 17.0 55.7 38.4 -4.5 116 116 A G < + 0 0 10 -3,-2.7 -5,-0.2 -7,-0.2 2,-0.2 0.126 65.1 179.1 127.7 118.3 57.0 39.2 -1.0 117 117 A V - 0 0 3 -7,-2.3 2,-0.3 -26,-0.1 -24,-0.2 -0.506 46.7 -55.6-124.1-164.0 55.7 40.7 2.2 118 118 A H E -e 93 0A 52 -26,-2.6 -24,-3.1 -2,-0.2 2,-0.5 -0.618 46.1-157.5 -86.3 138.5 57.2 41.4 5.7 119 119 A F E -e 94 0A 1 -2,-0.3 36,-3.0 34,-0.3 37,-1.2 -0.947 10.7-176.2-123.9 119.5 58.8 38.6 7.7 120 120 A I E -ef 95 156A 6 -26,-3.0 -24,-2.4 -2,-0.5 2,-0.5 -0.922 15.2-151.9-115.1 106.8 59.3 38.5 11.6 121 121 A Q E +ef 96 157A 10 35,-1.9 37,-4.0 -2,-0.6 -24,-0.1 -0.652 18.1 174.0 -80.3 123.6 61.3 35.5 13.0 122 122 A V E -e 97 0A 1 -26,-1.7 -24,-0.7 -2,-0.5 37,-0.2 -0.608 16.4-166.8-128.8 68.5 60.3 34.7 16.6 123 123 A P E -e 98 0A 3 0, 0.0 37,-0.5 0, 0.0 -24,-0.2 -0.156 16.8-177.0 -56.9 150.4 62.3 31.4 17.3 124 124 A T + 0 0 12 -26,-1.0 2,-0.2 35,-0.1 -25,-0.2 0.178 59.9 65.4-133.5 12.4 61.4 29.3 20.4 125 125 A T S S- 0 0 18 -27,-0.4 39,-0.1 1,-0.1 38,-0.1 -0.779 80.8-116.7-131.1 174.2 64.0 26.5 20.2 126 126 A I S > S+ 0 0 0 -2,-0.2 3,-1.6 45,-0.2 4,-0.3 0.867 114.2 54.6 -79.2 -39.3 67.8 26.2 20.4 127 127 A L T >> S+ 0 0 21 1,-0.3 4,-1.6 44,-0.2 3,-1.5 0.779 96.8 67.0 -64.0 -28.7 68.1 24.9 16.9 128 128 A A H 3> S+ 0 0 0 1,-0.3 4,-1.1 2,-0.2 -1,-0.3 0.371 78.1 78.5 -75.8 3.3 66.3 28.0 15.6 129 129 A H H <4 S+ 0 0 0 -3,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.736 108.9 33.7 -76.3 -22.6 69.2 30.2 16.8 130 130 A D H X4 S+ 0 0 15 -3,-1.5 3,-2.0 -4,-0.3 -2,-0.2 0.920 118.6 46.9 -90.6 -67.3 70.5 28.7 13.5 131 131 A S H 3< S+ 0 0 18 -4,-1.6 4,-0.2 1,-0.3 -3,-0.2 0.702 105.4 61.4 -53.2 -25.3 67.4 28.5 11.2 132 132 A S T 3< S+ 0 0 3 -4,-1.1 2,-0.4 -5,-0.1 -1,-0.3 0.583 97.4 66.3 -83.5 -5.4 66.2 32.0 12.0 133 133 A V S < S+ 0 0 1 -3,-2.0 3,-0.2 1,-0.1 -119,-0.0 -0.919 88.3 37.0-118.4 139.9 69.2 33.7 10.7 134 134 A G S S- 0 0 1 -2,-0.4 -1,-0.1 1,-0.1 -2,-0.1 0.134 99.4-103.1 115.0 -22.3 70.4 33.8 7.1 135 135 A G + 0 0 6 1,-0.2 17,-2.6 -4,-0.2 2,-0.6 0.484 68.2 147.1 83.4 1.5 67.1 34.1 5.3 136 136 A K E +I 151 0C 35 -3,-0.2 2,-0.2 15,-0.2 -1,-0.2 -0.629 18.8 159.6 -77.1 116.6 66.9 30.4 4.1 137 137 A V E +I 150 0C 1 13,-2.2 13,-1.4 -2,-0.6 2,-0.3 -0.763 6.8 107.1-126.6 173.7 63.2 29.4 4.0 138 138 A G E -I 149 0C 0 -34,-1.6 11,-0.3 11,-0.3 2,-0.2 -0.907 48.0 -94.9 149.5-178.9 61.2 26.6 2.3 139 139 A I E -I 148 0C 0 9,-2.8 9,-1.2 -2,-0.3 8,-0.5 -0.620 40.4 -96.7-124.7-177.7 59.4 23.4 2.3 140 140 A N - 0 0 18 -69,-3.0 -67,-0.2 6,-0.2 5,-0.2 -0.651 24.7-146.7-105.8 163.0 60.3 19.7 1.6 141 141 A S - 0 0 5 3,-3.2 3,-0.1 -2,-0.2 5,-0.1 -0.598 34.8-106.1-116.0 177.8 60.0 17.5 -1.5 142 142 A K S S+ 0 0 133 1,-0.2 3,-0.1 -2,-0.2 -1,-0.0 0.697 124.9 54.5 -76.6 -16.6 59.4 13.8 -1.9 143 143 A Q S S- 0 0 53 1,-0.2 2,-0.3 169,-0.0 -1,-0.2 0.699 122.5 -56.3 -87.1 -24.8 63.0 13.8 -2.8 144 144 A G > - 0 0 0 -3,-0.1 -3,-3.2 168,-0.1 3,-0.6 -0.984 67.1 -41.7 167.9-177.9 64.3 15.5 0.3 145 145 A K T 3 S- 0 0 15 -2,-0.3 -5,-0.2 1,-0.2 -6,-0.1 -0.481 109.5 -0.2 -77.1 141.6 64.5 18.3 2.9 146 146 A N T 3 S+ 0 0 13 -2,-0.2 -6,-0.2 -75,-0.1 -1,-0.2 0.835 77.6 141.8 49.1 49.8 64.4 22.0 1.8 147 147 A L < + 0 0 5 -3,-0.6 320,-2.4 -8,-0.5 2,-0.4 0.512 67.1 39.8 -96.9 -5.2 64.2 21.4 -2.0 148 148 A I E S+IJ 139 466C 0 -9,-1.2 -9,-2.8 318,-0.2 2,-0.3 -0.985 85.7 85.7-140.6 129.2 61.8 24.2 -2.7 149 149 A G E -I 138 0C 0 316,-2.2 319,-0.3 -2,-0.4 2,-0.3 -0.923 54.4-119.5 173.1-149.9 62.1 27.6 -1.0 150 150 A A E -I 137 0C 17 -13,-1.4 -13,-2.2 -2,-0.3 2,-0.8 -0.985 24.8 -94.7-172.9 166.9 64.0 30.8 -1.3 151 151 A F E +I 136 0C 36 317,-0.5 2,-0.4 -2,-0.3 -15,-0.2 -0.873 51.1 162.6 -96.3 109.9 66.4 33.4 0.1 152 152 A Y - 0 0 57 -17,-2.6 -41,-0.1 -2,-0.8 -2,-0.1 -0.947 34.1-135.0-135.9 113.2 64.3 36.0 1.9 153 153 A R - 0 0 61 -2,-0.4 -34,-0.3 -19,-0.1 -20,-0.1 -0.512 24.3-130.5 -68.7 120.8 65.7 38.5 4.4 154 154 A P - 0 0 3 0, 0.0 -34,-0.2 0, 0.0 3,-0.1 -0.344 13.3-125.3 -69.0 151.4 63.4 38.7 7.5 155 155 A T S S- 0 0 49 -36,-3.0 2,-0.3 1,-0.3 -35,-0.2 0.881 87.3 -21.0 -64.4 -35.8 62.5 42.3 8.6 156 156 A A E - f 0 120A 0 -37,-1.2 -35,-1.9 -144,-0.2 2,-0.5 -0.964 59.6-131.1-169.0 153.2 63.8 41.4 12.0 157 157 A V E -bf 14 121A 0 -144,-1.9 -142,-3.3 -2,-0.3 2,-0.5 -0.955 14.8-168.0-116.7 132.7 64.6 38.4 14.2 158 158 A I E +b 15 0A 0 -37,-4.0 2,-1.0 -2,-0.5 -142,-0.2 -0.847 6.6 178.9-125.1 95.1 63.3 38.2 17.8 159 159 A Y E -b 16 0A 0 -144,-2.6 2,-0.8 -2,-0.5 -142,-0.6 -0.753 9.9-165.3 -98.3 87.3 64.9 35.4 19.9 160 160 A D E > -b 17 0A 1 -2,-1.0 3,-1.6 -37,-0.5 -142,-0.3 -0.653 10.0-153.0 -74.7 111.6 63.5 35.6 23.4 161 161 A L G > S+ 0 0 10 -144,-3.4 3,-0.5 -2,-0.8 -143,-0.2 0.392 83.5 79.9 -68.2 3.8 65.9 33.4 25.4 162 162 A D G > S+ 0 0 51 -145,-0.4 3,-1.0 1,-0.2 -1,-0.3 0.600 74.9 73.7 -85.0 -13.5 63.2 32.6 27.9 163 163 A F G X S+ 0 0 2 -3,-1.6 3,-0.9 1,-0.2 -1,-0.2 0.589 81.2 72.8 -75.0 -11.8 61.6 30.0 25.6 164 164 A L G X S+ 0 0 6 -3,-0.5 3,-1.2 1,-0.2 -1,-0.2 0.665 78.6 74.8 -76.3 -17.7 64.5 27.6 26.4 165 165 A K G < S+ 0 0 159 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.1 0.531 99.0 45.7 -72.1 -7.6 63.1 27.0 29.9 166 166 A T G < S+ 0 0 56 -3,-0.9 -1,-0.3 2,-0.1 -2,-0.2 0.231 84.2 117.6-119.0 11.5 60.4 24.8 28.3 167 167 A L < - 0 0 34 -3,-1.2 2,-0.1 1,-0.0 -42,-0.0 -0.657 60.6-132.2 -85.0 132.7 62.5 22.7 26.0 168 168 A P >> - 0 0 67 0, 0.0 3,-1.2 0, 0.0 4,-1.2 -0.356 28.0-107.5 -74.6 163.1 62.7 18.9 26.6 169 169 A F H >> S+ 0 0 29 1,-0.3 4,-2.7 2,-0.2 3,-0.7 0.907 117.1 65.9 -61.3 -40.5 66.1 17.3 26.5 170 170 A K H 3> S+ 0 0 128 1,-0.3 4,-1.0 2,-0.2 -1,-0.3 0.755 108.1 41.5 -51.0 -27.1 65.5 15.7 23.1 171 171 A Q H <> S+ 0 0 65 -3,-1.2 4,-3.7 2,-0.2 -1,-0.3 0.689 108.2 58.7 -94.1 -24.3 65.4 19.2 21.7 172 172 A I H < S+ 0 0 5 -4,-1.0 3,-0.7 -5,-0.4 4,-0.3 0.947 116.7 38.8 -55.8 -54.0 68.9 18.5 18.9 175 175 A G H >X S+ 0 0 0 -4,-3.7 3,-1.6 1,-0.2 4,-1.3 0.856 108.1 64.5 -66.7 -34.2 69.5 22.2 19.1 176 176 A Y H 3X S+ 0 0 0 -4,-3.4 4,-3.0 1,-0.3 5,-0.2 0.771 87.4 70.9 -59.7 -28.1 72.9 21.7 20.6 177 177 A A H S+ 0 0 0 -3,-1.6 4,-2.1 -4,-0.3 -1,-0.2 0.823 112.3 52.4 -85.7 -37.0 74.1 23.4 15.7 179 179 A V H X S+ 0 0 3 -4,-1.3 4,-0.8 1,-0.2 -2,-0.2 0.885 114.6 44.9 -63.5 -38.9 75.6 25.3 18.7 180 180 A Y H X S+ 0 0 3 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.852 108.7 56.2 -71.2 -38.6 78.4 22.6 18.5 181 181 A K H X S+ 0 0 2 -4,-1.1 4,-1.6 1,-0.2 -2,-0.2 0.891 105.0 50.3 -62.1 -44.1 78.7 22.8 14.7 182 182 A H H X S+ 0 0 2 -4,-2.1 4,-1.0 1,-0.2 -1,-0.2 0.826 110.2 54.4 -63.3 -30.2 79.4 26.6 14.8 183 183 A A H >X S+ 0 0 7 -4,-0.8 4,-0.7 2,-0.2 3,-0.6 0.934 103.1 51.8 -67.1 -52.1 82.0 25.7 17.4 184 184 A L H >< S+ 0 0 0 -4,-2.3 3,-0.5 1,-0.3 146,-0.2 0.847 114.0 47.8 -52.3 -34.8 83.8 23.2 15.3 185 185 A L H 3< S+ 0 0 33 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.745 102.5 62.6 -79.0 -25.6 83.8 26.0 12.7 186 186 A N H << S- 0 0 71 -4,-1.0 4,-0.3 -3,-0.6 -1,-0.2 0.529 117.0 -91.9 -79.7 -5.7 85.1 28.5 15.3 187 187 A G S+ 0 0 111 141,-0.3 4,-1.8 1,-0.2 5,-0.1 0.763 128.5 55.9 -64.9 -26.2 90.0 23.9 17.9 189 189 A S H > S+ 0 0 99 -3,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.967 106.5 44.3 -70.2 -57.8 89.8 26.4 20.9 190 190 A A H > S+ 0 0 6 -4,-0.3 4,-1.9 2,-0.2 5,-0.2 0.788 115.4 51.4 -59.3 -31.0 86.0 27.0 20.8 191 191 A T H X S+ 0 0 0 -4,-1.5 4,-3.6 -8,-0.4 5,-0.3 0.983 113.9 39.4 -70.4 -60.7 85.3 23.3 20.3 192 192 A Q H X S+ 0 0 101 -4,-1.8 4,-0.9 1,-0.2 -2,-0.2 0.752 117.6 55.0 -60.8 -21.7 87.4 22.0 23.2 193 193 A D H X S+ 0 0 55 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.861 112.9 37.7 -79.3 -39.2 86.1 25.0 25.1 194 194 A I H X S+ 0 0 1 -4,-1.9 4,-2.9 -3,-0.3 -2,-0.2 0.854 117.3 52.8 -78.6 -35.3 82.5 24.2 24.6 195 195 A E H < S+ 0 0 21 -4,-3.6 -2,-0.2 1,-0.2 -3,-0.2 0.808 109.8 51.1 -63.9 -31.1 83.3 20.5 25.0 196 196 A Q H < S+ 0 0 137 -4,-0.9 3,-0.3 -5,-0.3 -2,-0.2 0.853 115.9 39.0 -74.8 -39.1 85.0 21.6 28.3 197 197 A H H < S+ 0 0 54 -4,-1.5 2,-1.8 1,-0.3 3,-0.2 0.971 118.6 45.5 -75.3 -59.5 81.9 23.5 29.5 198 198 A F S < S+ 0 0 0 -4,-2.9 -1,-0.3 1,-0.2 93,-0.1 -0.602 73.0 155.5 -87.6 78.5 79.2 21.1 28.3 199 199 A K - 0 0 115 -2,-1.8 2,-0.3 -3,-0.3 -1,-0.2 0.808 58.5 -7.4 -74.5 -37.5 81.0 18.0 29.6 200 200 A D S >> S- 0 0 54 -3,-0.2 4,-1.6 91,-0.1 3,-1.5 -0.955 83.5 -74.7-155.4 172.6 78.0 15.6 30.0 201 201 A R H 3> S+ 0 0 101 89,-2.0 4,-3.3 -2,-0.3 5,-0.3 0.820 120.0 54.7 -36.5 -57.6 74.2 15.2 29.9 202 202 A E H 3> S+ 0 0 145 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.818 108.7 49.1 -54.4 -35.1 73.5 16.9 33.2 203 203 A I H <>>S+ 0 0 45 -3,-1.5 4,-1.7 2,-0.2 5,-0.8 0.959 117.1 39.9 -69.4 -51.6 75.4 20.1 32.2 204 204 A L H ><5S+ 0 0 0 -4,-1.6 3,-1.1 1,-0.2 -2,-0.2 0.984 114.4 53.0 -57.2 -62.1 73.6 20.4 28.9 205 205 A Q H 3<5S+ 0 0 81 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.807 110.0 49.5 -44.4 -37.6 70.3 19.3 30.3 206 206 A S H 3<5S- 0 0 76 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.858 97.8-146.6 -74.7 -32.5 70.7 22.0 32.9 207 207 A L T X<5 + 0 0 34 -4,-1.7 3,-1.5 -3,-1.1 4,-0.5 0.663 35.3 160.4 75.6 19.9 71.5 24.6 30.2 208 208 A N T 3 S+ 0 0 27 -2,-0.3 4,-1.0 -11,-0.0 -1,-0.3 0.630 96.7 112.8 77.7 12.7 76.2 28.8 30.2 210 210 A M H X> + 0 0 0 -3,-1.5 4,-1.5 2,-0.2 3,-0.5 0.931 61.8 65.4 -80.6 -49.6 74.0 28.2 27.2 211 211 A D H 3> S+ 0 0 62 -4,-0.5 4,-1.3 1,-0.3 -1,-0.2 0.794 107.6 47.4 -41.0 -33.2 72.7 31.7 26.8 212 212 A K H 3> S+ 0 0 102 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.876 107.1 51.2 -79.4 -42.7 76.4 32.5 25.9 213 213 A Y H << S+ 0 0 15 -4,-1.0 4,-0.2 -3,-0.5 -2,-0.2 0.587 110.4 52.9 -75.3 -5.3 77.1 29.7 23.5 214 214 A I H >X S+ 0 0 0 -4,-1.5 4,-3.0 2,-0.2 3,-0.7 0.887 106.3 48.2 -91.5 -48.8 74.0 30.6 21.5 215 215 A A H 3X S+ 0 0 16 -4,-1.3 4,-2.2 1,-0.3 -2,-0.2 0.875 112.5 52.3 -57.4 -37.1 74.8 34.3 21.1 216 216 A K H 3X S+ 0 0 67 -4,-1.8 4,-1.6 2,-0.2 -1,-0.3 0.773 110.5 48.6 -68.6 -27.5 78.2 33.1 20.0 217 217 A G H <> S+ 0 0 2 -3,-0.7 4,-1.6 -4,-0.2 -2,-0.2 0.913 109.7 49.3 -78.2 -46.7 76.5 30.8 17.5 218 218 A I H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 3,-0.4 0.943 113.0 48.3 -56.4 -50.6 74.2 33.5 16.0 219 219 A E H X S+ 0 0 88 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.963 106.6 56.2 -53.8 -57.3 77.2 35.8 15.6 220 220 A T H X S+ 0 0 20 -4,-1.6 4,-1.1 1,-0.2 -1,-0.2 0.814 114.0 40.7 -45.5 -37.7 79.3 33.1 13.9 221 221 A K H X S+ 0 0 12 -4,-1.6 4,-2.7 -3,-0.4 5,-0.4 0.929 103.3 64.6 -79.5 -47.1 76.5 32.6 11.3 222 222 A L H X S+ 0 0 15 -4,-2.9 4,-1.3 1,-0.3 -216,-0.3 0.770 105.4 51.0 -46.2 -26.9 75.7 36.3 10.8 223 223 A D H X S+ 0 0 98 -4,-1.5 4,-2.1 -5,-0.2 -1,-0.3 0.918 110.3 44.1 -78.4 -47.7 79.2 36.5 9.5 224 224 A I H X S+ 0 0 33 -4,-1.1 4,-0.7 -3,-0.3 11,-0.2 0.794 117.6 46.7 -68.5 -29.7 79.0 33.6 7.0 225 225 A V H < S+ 0 0 0 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.834 113.8 45.1 -83.2 -35.1 75.6 34.8 5.8 226 226 A V H >< S+ 0 0 27 -4,-1.3 3,-0.5 -5,-0.4 -2,-0.2 0.912 116.6 47.9 -72.7 -38.8 76.4 38.4 5.4 227 227 A A H 3< S+ 0 0 81 -4,-2.1 -1,-0.2 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0.620 80.3 63.8 -78.6 -14.4 80.4 25.8 5.6 238 238 A L G < S+ 0 0 13 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.579 90.0 72.9 -82.1 -10.0 77.2 25.9 7.6 239 239 A N G X> + 0 0 18 -3,-0.8 3,-2.4 -4,-0.3 4,-0.6 0.182 67.0 147.2 -86.7 13.8 76.4 22.7 5.8 240 240 A L T <4 S- 0 0 0 -3,-0.8 24,-0.1 1,-0.3 85,-0.1 -0.340 78.4 -3.9 -56.0 118.2 79.0 20.9 7.9 241 241 A G T 3> S+ 0 0 4 83,-0.6 4,-0.6 22,-0.2 -1,-0.3 0.658 105.1 107.3 72.6 15.4 77.8 17.4 8.5 242 242 A H H <> + 0 0 12 -3,-2.4 4,-3.3 3,-0.2 5,-0.3 0.627 60.7 72.4 -98.3 -16.8 74.5 18.0 6.7 243 243 A T H < S+ 0 0 2 -4,-0.6 4,-0.5 2,-0.2 -1,-0.1 0.945 117.0 21.5 -61.8 -49.1 75.2 16.0 3.5 244 244 A F H > S+ 0 0 1 19,-0.2 4,-1.7 2,-0.1 3,-0.3 0.827 124.3 61.0 -84.4 -36.9 74.9 12.7 5.4 245 245 A G H X S+ 0 0 0 -4,-0.6 4,-2.3 1,-0.2 3,-0.2 0.899 101.3 48.9 -56.4 -49.1 72.8 14.3 8.1 246 246 A H H X S+ 0 0 19 -4,-3.3 4,-2.2 1,-0.2 -1,-0.2 0.800 110.3 54.1 -63.3 -28.8 70.0 15.4 5.8 247 247 A A H > S+ 0 0 0 -4,-0.5 4,-1.8 -5,-0.3 -1,-0.2 0.833 112.0 42.8 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18.0 15.5 258 258 A H H > S+ 0 0 17 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.904 112.3 44.9 -51.1 -47.2 70.7 14.3 16.2 259 259 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.923 111.5 53.2 -64.6 -45.1 71.2 13.6 12.5 260 260 A V H X S+ 0 0 1 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.919 106.6 51.8 -57.0 -46.9 73.7 16.5 12.2 261 261 A M H X S+ 0 0 2 -4,-3.1 4,-2.2 1,-0.3 3,-0.3 0.960 113.8 43.7 -53.9 -53.2 75.8 15.0 15.0 262 262 A V H X S+ 0 0 8 -4,-2.0 4,-1.4 1,-0.3 -1,-0.3 0.824 112.8 53.7 -60.3 -31.7 75.9 11.7 13.3 263 263 A G H X S+ 0 0 1 -4,-2.2 4,-1.2 -5,-0.2 -1,-0.3 0.856 107.5 52.4 -71.3 -33.0 76.5 13.7 10.1 264 264 A I H >X S+ 0 0 3 -4,-2.8 4,-2.0 -3,-0.3 3,-0.6 0.970 108.7 45.4 -66.4 -58.5 79.5 15.4 11.9 265 265 A I H 3X S+ 0 0 7 -4,-2.2 4,-2.2 1,-0.3 -1,-0.2 0.850 113.3 53.0 -55.2 -35.3 81.3 12.2 13.0 266 266 A Y H 3X S+ 0 0 0 -4,-1.4 4,-1.4 -5,-0.3 -1,-0.3 0.834 104.9 54.8 -68.7 -34.2 80.7 10.8 9.5 267 267 A Q H S+ 0 0 0 -4,-2.3 6,-1.6 2,-0.2 5,-0.8 0.680 112.7 41.6 -58.8 -17.4 88.3 13.7 6.3 272 272 A N H X5S+ 0 0 26 -4,-1.3 4,-0.7 4,-0.3 -2,-0.2 0.878 109.7 56.5 -88.9 -58.4 90.4 10.8 7.4 273 273 A A H <5S+ 0 0 57 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.799 126.0 19.8 -40.7 -40.3 89.4 8.6 4.4 274 274 A L T <5S+ 0 0 62 -4,-3.2 -3,-0.2 -5,-0.0 -2,-0.1 0.842 140.9 15.9 -98.0 -82.1 90.7 11.3 2.1 275 275 A F T 45S- 0 0 43 -5,-0.2 -3,-0.2 1,-0.1 -2,-0.1 0.698 88.3-135.4 -68.5 -20.9 93.1 13.9 3.6 276 276 A D << + 0 0 92 -5,-0.8 -4,-0.3 -4,-0.7 -3,-0.1 0.971 37.6 168.5 62.3 54.7 93.9 11.7 6.6 277 277 A S - 0 0 31 -6,-1.6 -5,-0.2 -9,-0.2 -1,-0.1 0.490 48.5-126.5 -73.8 -1.4 93.6 14.6 9.1 278 278 A K - 0 0 170 -7,-0.2 2,-0.3 1,-0.1 -6,-0.1 0.979 32.6-158.8 49.9 78.0 93.7 11.7 11.5 279 279 A H - 0 0 31 -11,-0.2 2,-1.8 -10,-0.1 3,-0.2 -0.644 23.1-121.0 -89.4 142.8 90.6 12.5 13.5 280 280 A D > + 0 0 99 -2,-0.3 4,-1.6 1,-0.2 3,-0.2 -0.652 40.4 169.6 -79.8 86.2 90.0 11.2 17.0 281 281 A I H > S+ 0 0 8 -2,-1.8 4,-2.9 1,-0.2 5,-0.2 0.924 75.6 56.9 -66.5 -42.7 86.8 9.4 16.0 282 282 A S H > S+ 0 0 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<<5 + 0 0 22 -4,-1.1 -3,-0.2 -3,-0.8 -2,-0.1 0.581 57.8 163.3 106.7 11.9 73.2 11.8 25.9 293 293 A Y < - 0 0 9 -5,-2.5 -1,-0.3 1,-0.1 -92,-0.0 -0.432 36.4-133.8 -65.5 136.4 72.8 11.4 22.2 294 294 A P - 0 0 76 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.980 22.8-177.2 -51.3 -80.2 70.9 8.1 21.4 295 295 A L + 0 0 42 3,-0.0 4,-0.2 -7,-0.0 -2,-0.1 0.714 41.4 124.4 80.4 24.8 72.9 6.5 18.6 296 296 A D > + 0 0 114 1,-0.2 3,-0.7 2,-0.1 4,-0.3 0.805 69.3 53.4 -83.7 -30.5 70.5 3.6 18.3 297 297 A M G >> S+ 0 0 15 1,-0.2 3,-0.6 2,-0.2 4,-0.5 0.609 82.0 91.5 -79.5 -12.6 69.8 4.2 14.5 298 298 A I G >4 S+ 0 0 8 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.852 90.7 44.9 -48.9 -38.5 73.6 4.0 13.8 299 299 A T G <4 S+ 0 0 99 -3,-0.7 -1,-0.3 -4,-0.2 -2,-0.2 0.759 109.5 54.9 -79.0 -26.9 73.2 0.3 13.2 300 300 A D G <4 S+ 0 0 113 -3,-0.6 -1,-0.2 -4,-0.3 -2,-0.2 0.320 81.4 121.6 -89.7 8.4 70.0 0.6 11.1 301 301 A L << - 0 0 10 -3,-0.6 2,-0.2 -4,-0.5 -3,-0.0 -0.003 47.1-157.7 -59.3 178.1 71.7 3.0 8.7 302 302 A D > - 0 0 63 1,-0.1 4,-1.9 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-142,-0.2 -0.848 6.5 178.8-125.3 96.2 65.6 35.9 -25.7 512 159 B Y E -n 369 0F 1 -144,-2.6 2,-0.8 -2,-0.5 -142,-0.6 -0.751 10.0-165.3 -98.4 87.0 62.8 37.5 -27.7 513 160 B D E > -n 370 0F 2 -2,-1.0 3,-1.6 -37,-0.5 -142,-0.3 -0.651 10.2-152.7 -74.4 111.4 63.0 36.1 -31.3 514 161 B L G > S+ 0 0 11 -144,-3.4 3,-0.5 -2,-0.8 -143,-0.2 0.386 83.6 79.8 -67.6 3.8 60.8 38.5 -33.3 515 162 B D G > S+ 0 0 48 -145,-0.4 3,-0.9 1,-0.2 -1,-0.3 0.590 74.9 73.6 -85.7 -12.8 60.0 35.7 -35.8 516 163 B F G X S+ 0 0 2 -3,-1.6 3,-0.9 1,-0.2 -1,-0.2 0.586 81.3 72.9 -75.6 -11.9 57.4 34.2 -33.4 517 164 B L G X S+ 0 0 6 -3,-0.5 3,-1.2 1,-0.2 -1,-0.2 0.673 78.8 74.5 -76.1 -18.1 55.0 37.0 -34.2 518 165 B K G < S+ 0 0 151 -3,-0.9 -1,-0.2 1,-0.3 -2,-0.1 0.527 99.0 45.9 -72.1 -7.6 54.4 35.7 -37.7 519 166 B T G < S+ 0 0 59 -3,-0.9 -1,-0.3 2,-0.1 -2,-0.2 0.239 84.2 117.5-118.6 11.2 52.2 32.9 -36.2 520 167 B L < - 0 0 36 -3,-1.2 2,-0.0 1,-0.0 -42,-0.0 -0.661 60.6-132.5 -84.8 131.9 50.2 35.1 -33.8 521 168 B P >> - 0 0 65 0, 0.0 3,-1.2 0, 0.0 4,-1.2 -0.333 28.1-107.4 -73.8 163.9 46.4 35.2 -34.4 522 169 B F H >> S+ 0 0 29 1,-0.3 4,-2.7 2,-0.2 3,-0.7 0.908 117.1 66.0 -62.2 -40.1 44.8 38.7 -34.4 523 170 B K H 3> S+ 0 0 129 1,-0.3 4,-1.0 2,-0.2 -1,-0.3 0.753 108.0 41.5 -50.8 -27.5 43.1 38.0 -31.0 524 171 B Q H <> S+ 0 0 68 -3,-1.2 4,-3.7 2,-0.2 -1,-0.3 0.682 108.4 58.9 -93.8 -23.6 46.7 38.0 -29.6 525 172 B I H < S+ 0 0 6 -4,-1.0 3,-0.7 -5,-0.4 4,-0.4 0.950 116.5 38.7 -56.6 -54.3 46.0 41.4 -26.7 528 175 B G H >X S+ 0 0 0 -4,-3.7 3,-1.6 1,-0.2 4,-1.3 0.861 108.3 64.7 -66.2 -34.2 49.7 42.1 -26.9 529 176 B Y H 3X S+ 0 0 0 -4,-3.5 4,-3.2 1,-0.3 5,-0.2 0.778 87.4 70.5 -58.7 -29.6 49.2 45.5 -28.5 530 177 B A H S+ 0 0 0 -3,-1.6 4,-2.1 -4,-0.4 -1,-0.2 0.830 112.4 52.3 -85.7 -36.8 50.9 46.6 -23.6 532 179 B V H X S+ 0 0 4 -4,-1.3 4,-0.8 1,-0.2 -2,-0.2 0.889 114.7 44.8 -63.0 -39.6 52.7 48.2 -26.6 533 180 B Y H X S+ 0 0 3 -4,-3.2 4,-2.4 2,-0.2 -1,-0.2 0.854 108.9 56.2 -70.9 -38.9 50.1 50.9 -26.4 534 181 B K H X S+ 0 0 2 -4,-1.1 4,-1.5 -5,-0.2 -2,-0.2 0.888 104.8 50.5 -62.3 -43.8 50.3 51.3 -22.6 535 182 B H H X S+ 0 0 2 -4,-2.1 4,-1.0 1,-0.2 -1,-0.2 0.826 110.3 54.5 -63.1 -30.1 54.1 52.0 -22.6 536 183 B A H >X S+ 0 0 7 -4,-0.8 4,-0.7 2,-0.2 3,-0.7 0.936 102.7 51.8 -67.2 -52.6 53.2 54.6 -25.3 537 184 B L H >< S+ 0 0 0 -4,-2.4 3,-0.5 1,-0.3 146,-0.2 0.849 114.2 47.8 -51.9 -34.1 50.6 56.4 -23.1 538 185 B L H 3< S+ 0 0 32 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.745 102.3 62.6 -79.4 -25.4 53.5 56.4 -20.6 539 186 B N H << S- 0 0 69 -4,-1.0 4,-0.3 -3,-0.7 -1,-0.2 0.531 117.1 -92.2 -79.6 -6.6 56.0 57.7 -23.1 540 187 B G S+ 0 0 109 141,-0.3 4,-1.7 1,-0.2 5,-0.2 0.757 128.6 55.8 -64.6 -25.8 51.4 62.6 -25.8 542 189 B S H > S+ 0 0 97 -3,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.969 106.4 44.3 -70.7 -57.9 53.8 62.3 -28.7 543 190 B A H > S+ 0 0 5 -4,-0.3 4,-2.0 2,-0.2 5,-0.2 0.795 115.4 51.5 -58.6 -31.4 54.5 58.6 -28.7 544 191 B T H X S+ 0 0 0 -4,-1.6 4,-3.6 -8,-0.4 5,-0.3 0.984 114.0 39.1 -70.0 -61.4 50.8 57.9 -28.2 545 192 B Q H X S+ 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14,-0.2 14,-0.2 -0.991 6.6-173.7-144.2 134.3 44.3 52.4 -5.2 676 323 B M E -T 688 0H 3 12,-2.0 12,-1.7 -2,-0.3 2,-0.8 -0.864 29.4-123.8-128.6 160.0 44.8 53.2 -8.9 677 324 B V E -T 687 0H 1 -85,-0.3 -83,-0.6 -2,-0.3 2,-0.3 -0.901 42.3-175.5-103.1 105.8 47.3 54.5 -11.4 678 325 B L E -T 686 0H 0 8,-3.0 8,-2.9 -2,-0.8 2,-0.5 -0.740 22.7-138.6-105.3 150.0 45.7 57.5 -13.0 679 326 B M E +T 685 0H 1 -2,-0.3 6,-0.2 -59,-0.3 -49,-0.2 -0.938 21.4 172.2-108.9 126.0 46.9 59.8 -15.8 680 327 B R E S- 0 0 89 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.645 76.7 -14.8-101.0 -24.9 46.2 63.5 -15.3 681 328 B Q E > S-T 684 0H 134 3,-0.6 3,-3.4 -49,-0.0 -1,-0.5 -0.848 90.1 -76.5-175.8 140.7 48.2 64.5 -18.4 682 329 B F T 3 S+ 0 0 45 1,-0.3 -141,-0.3 -2,-0.3 -144,-0.1 -0.222 129.7 21.9 -46.5 106.0 50.7 62.8 -20.6 683 330 B G T 3 S+ 0 0 64 -146,-0.2 -1,-0.3 -2,-0.1 2,-0.1 0.499 108.9 85.8 107.3 7.8 53.7 63.0 -18.4 684 331 B D E < +T 681 0H 53 -3,-3.4 -4,-2.4 2,-0.0 -3,-0.6 -0.541 50.9 161.9-138.9 69.3 51.7 63.3 -15.2 685 332 B I E -T 679 0H 28 -6,-0.2 2,-0.3 -5,-0.2 -6,-0.2 -0.758 14.1-174.4 -93.3 138.8 50.8 59.9 -13.9 686 333 B V E -T 678 0H 37 -8,-2.9 -8,-3.0 -2,-0.4 2,-0.4 -0.977 17.9-146.6-134.5 146.9 49.7 59.6 -10.2 687 334 B V E +T 677 0H 36 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.930 39.0 129.9-112.6 134.5 48.8 56.8 -7.9 688 335 B Q E -T 676 0H 65 -12,-1.7 -12,-2.0 -2,-0.4 -2,-0.0 -0.990 55.3 -58.7-173.5 167.1 46.2 57.3 -5.1 689 336 B H E -T 675 0H 66 -2,-0.3 -14,-0.2 -14,-0.2 -16,-0.1 -0.099 36.5-176.2 -52.8 151.6 43.1 56.2 -3.3 690 337 B V - 0 0 3 -16,-1.1 5,-0.4 -63,-0.0 -15,-0.1 -0.403 15.5-155.0-152.4 64.9 39.9 55.9 -5.3 691 338 B D >> - 0 0 85 1,-0.2 4,-1.1 -17,-0.1 3,-0.5 0.164 41.8 -84.6 -40.5 158.2 36.9 55.0 -3.0 692 339 B Q H 3> S+ 0 0 115 1,-0.2 4,-0.8 2,-0.2 5,-0.2 0.636 117.5 80.7 -43.3 -19.1 33.9 53.2 -4.3 693 340 B L H >> S+ 0 0 84 2,-0.2 3,-2.6 1,-0.2 4,-1.9 0.980 99.9 31.8 -51.7 -77.2 32.5 56.6 -5.5 694 341 B T H <> S+ 0 0 3 -3,-0.5 4,-2.4 1,-0.3 3,-0.5 0.927 119.3 55.5 -46.8 -52.4 34.4 57.0 -8.7 695 342 B L H 3< S+ 0 0 0 -4,-1.1 -1,-0.3 -5,-0.4 4,-0.3 0.626 109.6 49.1 -59.3 -12.6 34.4 53.2 -9.1 696 343 B Q H << S+ 0 0 74 -3,-2.6 -1,-0.2 -4,-0.8 -2,-0.2 0.796 120.7 31.8 -94.9 -34.9 30.6 53.4 -8.8 697 344 B H H X S+ 0 0 102 -4,-1.9 4,-0.8 -3,-0.5 -2,-0.2 0.444 118.0 55.3-101.8 -3.7 30.0 56.2 -11.4 698 345 B A H X S+ 0 0 1 -4,-2.4 4,-0.9 -5,-0.3 -3,-0.2 0.689 103.5 52.5 -98.8 -26.9 33.0 55.3 -13.6 699 346 B C H 4 S+ 0 0 3 -5,-0.4 -2,-0.1 -4,-0.3 -1,-0.1 0.530 116.7 43.2 -84.0 -7.4 31.9 51.7 -14.2 700 347 B E H > S+ 0 0 94 2,-0.1 4,-0.7 3,-0.1 3,-0.3 0.736 110.9 50.9-102.8 -37.4 28.6 53.2 -15.3 701 348 B Q H < S+ 0 0 66 -4,-0.8 -2,-0.2 1,-0.3 -3,-0.1 0.742 110.3 52.3 -71.5 -23.5 29.9 56.1 -17.3 702 349 B L T < S+ 0 0 0 -4,-0.9 3,-0.4 1,-0.2 -1,-0.3 0.606 104.4 56.5 -83.4 -15.7 32.1 53.4 -19.1 703 350 B K T 4 S+ 0 0 74 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.653 83.5 82.1 -85.6 -20.4 28.8 51.6 -19.6 704 351 B T < 0 0 107 -4,-0.7 -1,-0.2 1,-0.3 -2,-0.2 0.693 360.0 360.0 -56.0 -16.7 27.5 54.7 -21.4 705 352 B Y 0 0 83 -3,-0.4 -1,-0.3 -5,-0.1 -54,-0.1 -0.534 360.0 360.0-112.8 360.0 29.4 53.1 -24.2