==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-JAN-07 2OI2 . COMPND 2 MOLECULE: MEVALONATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR J.L.ANDREASSI,P.W.BILDER,M.W.VETTING,S.L.RODERICK,T.S.LEYH . 285 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13201.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 206 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 17.2 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 15 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 36.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.8 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 1 0 0 0 1 1 0 1 2 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 1 1 2 2 0 0 0 0 1 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 1 1 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 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 4 A K 0 0 128 0, 0.0 2,-0.3 0, 0.0 99,-0.0 0.000 360.0 360.0 360.0 133.5 47.4 24.4 18.8 2 5 A V - 0 0 76 38,-0.1 2,-0.4 97,-0.1 38,-0.2 -0.985 360.0-131.8-136.3 139.2 45.6 23.6 22.1 3 6 A G E -A 39 0A 0 36,-2.5 36,-3.0 -2,-0.3 2,-0.3 -0.798 25.7-175.8 -98.0 140.9 43.3 25.8 24.1 4 7 A V E +A 38 0A 58 -2,-0.4 2,-0.3 34,-0.2 34,-0.2 -0.987 8.4 174.6-135.8 144.1 43.9 26.1 27.9 5 8 A G E -A 37 0A 5 32,-2.2 32,-2.4 -2,-0.3 2,-0.4 -0.991 9.0-162.6-144.5 150.9 42.0 27.8 30.7 6 9 A Q E -A 36 0A 89 -2,-0.3 2,-0.3 30,-0.2 30,-0.2 -0.971 4.9-175.2-144.5 129.8 42.5 27.9 34.5 7 10 A A E -A 35 0A 0 28,-1.8 28,-2.9 -2,-0.4 2,-0.2 -0.847 19.7-133.1-118.8 153.7 40.3 28.9 37.4 8 11 A H E -A 34 0A 34 125,-0.6 26,-0.2 -2,-0.3 23,-0.2 -0.572 25.8-137.6 -95.4 168.4 40.9 29.1 41.1 9 12 A S E -A 30 0A 0 24,-1.7 21,-3.2 21,-1.2 2,-0.3 -0.306 10.8-150.1-110.9-162.1 38.4 27.6 43.6 10 13 A K E -A 29 0A 21 73,-0.4 2,-0.3 19,-0.3 123,-0.1 -0.930 6.7-134.8-158.3 177.5 36.8 28.6 46.9 11 14 A I E -A 28 0A 10 17,-1.7 17,-2.5 -2,-0.3 2,-0.6 -0.993 20.9-124.0-144.6 139.2 35.3 27.2 50.1 12 15 A I E -A 27 0A 14 -2,-0.3 15,-0.2 15,-0.2 3,-0.1 -0.740 16.4-171.9 -90.7 121.8 32.2 28.1 52.0 13 16 A L E S- 0 0 2 13,-1.7 2,-0.3 -2,-0.6 -1,-0.2 0.935 70.7 -29.9 -70.1 -47.3 32.7 29.2 55.6 14 17 A I E S+A 26 0A 0 12,-1.5 12,-2.8 1,-0.0 -1,-0.3 -0.935 104.3 71.0-175.1 144.1 29.0 29.2 56.3 15 18 A G > + 0 0 0 -2,-0.3 4,-2.4 10,-0.2 5,-0.3 0.371 55.1 160.9 122.8 0.8 25.6 29.8 54.7 16 19 A E T 4 S- 0 0 1 1,-0.2 2,-3.5 2,-0.2 -1,-0.2 -0.165 74.0 -2.8 -47.6 145.4 25.5 26.6 52.6 17 20 A H T >4 S+ 0 0 13 1,-0.2 3,-0.6 232,-0.1 4,-0.3 -0.102 124.5 73.4 62.8 -47.3 22.0 25.8 51.5 18 21 A A G >4>S+ 0 0 0 -2,-3.5 3,-2.0 1,-0.2 5,-1.6 0.819 85.9 64.9 -65.3 -31.3 20.5 28.8 53.4 19 22 A V G ><5S+ 0 0 7 -4,-2.4 3,-2.0 1,-0.3 124,-0.5 0.841 88.8 69.8 -60.4 -29.8 22.0 31.1 50.8 20 23 A V G < 5S+ 0 0 27 -3,-0.6 -1,-0.3 1,-0.3 -2,-0.2 0.771 100.9 45.9 -61.0 -21.9 19.6 29.4 48.4 21 24 A Y G < 5S- 0 0 95 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.095 131.2 -86.7-112.3 23.9 16.7 31.1 50.3 22 25 A G T < 5S+ 0 0 37 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.668 83.7 134.4 87.8 16.7 18.2 34.6 50.5 23 26 A Y < - 0 0 73 -5,-1.6 120,-0.3 -8,-0.1 -1,-0.3 -0.698 60.9 -92.8 -97.0 152.4 20.2 34.2 53.6 24 27 A P - 0 0 17 0, 0.0 2,-0.3 0, 0.0 118,-0.2 -0.143 37.9-168.6 -62.0 156.5 23.8 35.5 53.9 25 28 A A E - B 0 141A 0 116,-1.3 116,-2.6 -6,-0.1 2,-0.5 -0.994 10.7-150.1-146.2 141.0 26.8 33.3 53.2 26 29 A I E +AB 14 140A 0 -12,-2.8 -13,-1.7 -2,-0.3 -12,-1.5 -0.970 23.0 174.1-114.6 127.5 30.5 33.9 53.8 27 30 A S E -AB 12 139A 0 112,-1.8 112,-2.3 -2,-0.5 -15,-0.2 -0.979 21.2-140.0-138.6 154.8 33.0 32.4 51.5 28 31 A L E -A 11 0A 7 -17,-2.5 -17,-1.7 -2,-0.3 104,-0.0 -0.904 21.4-121.3-118.3 127.7 36.8 32.4 51.0 29 32 A P E -A 10 0A 9 0, 0.0 2,-0.4 0, 0.0 -19,-0.3 -0.338 15.1-150.7 -58.1 147.8 38.7 32.5 47.7 30 33 A L E > +A 9 0A 1 -21,-3.2 3,-2.1 3,-0.2 -21,-1.2 -0.642 22.9 173.8-119.1 71.4 41.1 29.5 47.4 31 34 A L E 3 S+ 0 0 69 -2,-0.4 -1,-0.1 1,-0.3 -21,-0.0 0.770 75.6 46.4 -50.9 -38.2 43.7 31.2 45.2 32 35 A E E 3 S+ 0 0 112 -3,-0.1 2,-0.9 1,-0.1 -1,-0.3 0.415 94.5 84.3 -86.6 0.8 46.2 28.4 45.2 33 36 A V E < + 0 0 1 -3,-2.1 -24,-1.7 -24,-0.1 2,-0.3 -0.845 68.5 173.1-103.1 98.9 43.5 25.6 44.5 34 37 A E E -A 8 0A 68 -2,-0.9 2,-0.4 -26,-0.2 -26,-0.2 -0.744 27.9-151.4-116.1 160.2 43.2 25.7 40.7 35 38 A V E -A 7 0A 15 -28,-2.9 -28,-1.8 -2,-0.3 2,-0.4 -0.936 12.8-162.6-124.0 146.2 41.5 23.8 37.9 36 39 A T E -A 6 0A 32 -2,-0.4 41,-3.5 -30,-0.2 2,-0.4 -0.980 5.1-169.9-133.7 140.4 42.7 23.5 34.4 37 40 A C E -AC 5 76A 0 -32,-2.4 -32,-2.2 -2,-0.4 2,-0.4 -0.991 6.5-157.7-130.1 142.0 41.0 22.5 31.2 38 41 A K E -AC 4 75A 94 37,-1.5 37,-1.1 -2,-0.4 2,-0.4 -0.885 4.5-155.6-114.2 146.0 42.6 21.8 27.8 39 42 A V E +AC 3 74A 0 -36,-3.0 -36,-2.5 -2,-0.4 35,-0.2 -0.987 18.4 178.8-121.7 132.7 40.7 21.9 24.5 40 43 A V E - C 0 73A 36 33,-3.1 33,-2.6 -2,-0.4 -38,-0.1 -0.900 32.3 -91.4-135.8 162.9 41.9 19.9 21.5 41 44 A P E - C 0 72A 81 0, 0.0 2,-0.3 0, 0.0 31,-0.3 -0.229 43.8-168.8 -64.6 155.9 41.1 19.2 17.8 42 45 A A - 0 0 39 29,-1.5 4,-0.1 1,-0.2 29,-0.0 -0.977 30.1-128.0-147.5 159.9 38.9 16.2 17.1 43 46 A E S S+ 0 0 196 -2,-0.3 -1,-0.2 2,-0.1 28,-0.0 0.985 95.7 38.2 -67.5 -76.7 37.7 14.0 14.2 44 47 A S S S- 0 0 84 1,-0.1 28,-0.1 27,-0.0 3,-0.1 -0.295 100.8 -92.7 -74.4 160.1 33.9 14.2 14.8 45 48 A P - 0 0 44 0, 0.0 26,-0.3 0, 0.0 2,-0.2 -0.285 50.4 -91.2 -68.9 160.8 32.1 17.4 16.0 46 49 A W - 0 0 46 24,-2.5 24,-0.3 22,-0.1 2,-0.2 -0.541 47.0-165.5 -77.7 136.1 31.5 18.0 19.8 47 50 A R - 0 0 116 -2,-0.2 2,-0.7 -3,-0.1 12,-0.1 -0.745 21.9-118.2-122.0 170.6 28.3 16.6 21.2 48 51 A L + 0 0 72 -2,-0.2 3,-0.1 1,-0.2 8,-0.0 -0.910 38.9 154.1-110.6 109.3 26.3 17.0 24.4 49 52 A Y + 0 0 198 -2,-0.7 2,-0.3 1,-0.2 -1,-0.2 0.758 63.2 32.2-104.1 -33.8 25.8 13.9 26.3 50 53 A E - 0 0 130 2,-0.1 -1,-0.2 1,-0.0 0, 0.0 -0.887 60.3-132.4-133.8 165.5 25.3 15.4 29.8 51 54 A E + 0 0 116 -2,-0.3 2,-0.3 4,-0.1 -1,-0.0 -0.071 63.9 130.2 -93.8 32.9 24.0 18.2 31.9 52 55 A D S > S- 0 0 51 1,-0.1 4,-2.2 70,-0.0 5,-0.3 -0.633 72.4-109.3 -86.3 146.2 27.2 18.4 34.0 53 56 A T H > S+ 0 0 13 -2,-0.3 4,-1.4 1,-0.2 5,-0.1 0.695 113.1 55.5 -52.1 -22.3 28.8 21.9 34.4 54 57 A L H >> S+ 0 0 29 2,-0.2 4,-2.2 1,-0.2 3,-0.8 0.993 110.8 40.7 -72.2 -61.2 31.8 21.2 32.1 55 58 A S H 3> S+ 0 0 21 1,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.834 116.4 54.5 -52.5 -35.7 29.8 20.1 29.0 56 59 A M H 3X S+ 0 0 7 -4,-2.2 4,-2.3 2,-0.2 -1,-0.3 0.826 104.4 51.7 -70.7 -34.8 27.5 22.9 29.8 57 60 A A H S+ 0 0 8 -4,-3.2 5,-2.0 2,-0.2 4,-1.8 0.917 110.2 53.4 -66.3 -40.8 29.9 27.6 21.7 63 66 A E H <5S+ 0 0 99 -4,-3.5 -1,-0.2 -5,-0.2 -2,-0.2 0.924 111.7 47.8 -57.2 -43.9 26.4 29.1 21.6 64 67 A Y H <5S+ 0 0 113 -4,-1.4 -2,-0.2 -5,-0.3 -1,-0.2 0.948 114.5 43.1 -59.7 -55.8 28.0 32.4 22.4 65 68 A L H <5S- 0 0 42 -4,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.705 112.6-124.2 -64.8 -19.7 30.7 32.1 19.7 66 69 A N T <5 + 0 0 135 -4,-1.8 2,-0.5 1,-0.2 -3,-0.2 0.974 59.5 144.1 72.5 57.9 28.0 30.8 17.4 67 70 A I < + 0 0 43 -5,-2.0 -1,-0.2 1,-0.1 3,-0.2 -0.985 20.7 167.2-131.8 121.8 29.7 27.6 16.5 68 71 A T S S+ 0 0 102 -2,-0.5 2,-1.2 1,-0.2 -1,-0.1 0.757 75.1 55.5-101.4 -36.4 27.7 24.5 16.0 69 72 A E + 0 0 104 -24,-0.1 2,-0.8 -7,-0.1 -1,-0.2 -0.748 65.5 165.3-101.3 89.9 30.3 22.3 14.5 70 73 A A - 0 0 1 -2,-1.2 -24,-2.5 -24,-0.3 2,-2.4 -0.880 22.4-162.5-106.5 98.0 33.1 22.4 17.0 71 74 A C + 0 0 54 -2,-0.8 -29,-1.5 -26,-0.3 2,-0.3 -0.548 54.4 110.1 -79.8 73.3 35.4 19.6 16.0 72 75 A I E -C 41 0A 4 -2,-2.4 2,-0.4 -31,-0.3 -2,-0.1 -0.964 57.5-145.8-146.9 161.0 37.0 19.7 19.5 73 76 A R E -C 40 0A 37 -33,-2.6 -33,-3.1 -2,-0.3 2,-0.4 -0.972 10.9-161.1-127.8 142.8 37.3 17.8 22.8 74 77 A C E +C 39 0A 16 -2,-0.4 -35,-0.2 -35,-0.2 2,-0.1 -0.858 16.3 174.9-130.4 96.8 37.6 19.5 26.2 75 78 A E E -C 38 0A 137 -37,-1.1 -37,-1.5 -2,-0.4 2,-0.5 -0.450 31.2-108.3 -96.3 174.4 39.0 17.4 29.0 76 79 A I E C 37 0A 87 -39,-0.2 -39,-0.3 -2,-0.1 13,-0.0 -0.910 360.0 360.0-113.9 126.0 39.8 18.5 32.6 77 80 A D 0 0 86 -41,-3.5 -2,-0.1 -2,-0.5 -40,-0.0 -0.566 360.0 360.0 73.0 360.0 43.4 18.8 33.9 78 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 79 85 A E 0 0 104 0, 0.0 4,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0-100.4 45.0 20.5 40.9 80 86 A K > - 0 0 16 2,-0.1 3,-1.7 3,-0.1 4,-0.2 0.994 360.0-142.2 53.8 66.1 43.6 19.2 44.4 81 87 A R G > S+ 0 0 79 1,-0.3 3,-2.0 2,-0.2 199,-0.0 0.765 83.8 33.4 -20.8 -88.8 40.7 17.1 42.6 82 88 A G G 3 S+ 0 0 30 1,-0.3 -1,-0.3 172,-0.1 85,-0.1 0.486 105.5 75.6 -61.7 -3.4 37.5 17.3 44.7 83 89 A M G < S+ 0 0 9 -3,-1.7 2,-0.5 -4,-0.1 -73,-0.4 0.523 72.8 93.5 -89.0 -2.2 38.4 20.8 45.9 84 90 A G S < S- 0 0 15 -3,-2.0 -75,-0.1 -4,-0.2 -50,-0.1 -0.791 71.6-141.6 -88.5 126.6 37.4 22.4 42.5 85 91 A S > - 0 0 17 -2,-0.5 4,-2.3 44,-0.1 5,-0.2 -0.206 25.3 -98.8 -84.4 176.5 33.8 23.5 42.5 86 92 A S H > S+ 0 0 26 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.930 126.4 43.5 -57.2 -47.8 31.1 23.5 39.9 87 93 A A H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.912 108.9 58.0 -65.0 -43.6 31.7 27.1 39.0 88 94 A A H > S+ 0 0 0 1,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.887 108.3 46.8 -54.5 -42.1 35.5 26.6 39.1 89 95 A I H X S+ 0 0 18 -4,-2.3 4,-2.0 2,-0.2 -1,-0.3 0.891 111.4 51.7 -68.2 -37.7 35.1 23.9 36.5 90 96 A S H X S+ 0 0 0 -4,-1.7 4,-2.3 -5,-0.2 -2,-0.2 0.931 109.6 48.7 -62.7 -47.5 32.9 26.2 34.4 91 97 A I H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.888 110.6 50.5 -59.2 -44.2 35.3 29.1 34.5 92 98 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.3 -55,-0.3 0.916 111.8 46.9 -64.0 -43.9 38.3 27.0 33.5 93 99 A A H X S+ 0 0 0 -4,-2.0 4,-3.1 2,-0.2 5,-0.2 0.953 110.6 50.9 -62.0 -52.9 36.5 25.4 30.5 94 100 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.931 112.8 47.0 -52.2 -51.9 35.1 28.7 29.2 95 101 A R H X S+ 0 0 80 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.909 112.1 50.3 -57.3 -44.5 38.6 30.2 29.3 96 102 A A H X S+ 0 0 0 -4,-2.4 4,-1.8 -5,-0.2 -1,-0.2 0.883 112.6 48.4 -62.3 -38.5 40.1 27.1 27.6 97 103 A V H X S+ 0 0 0 -4,-3.1 4,-2.6 2,-0.2 5,-0.2 0.959 113.6 43.1 -69.5 -50.0 37.4 27.3 24.9 98 104 A F H X>S+ 0 0 2 -4,-2.8 5,-2.8 1,-0.2 4,-0.7 0.935 114.5 53.1 -61.4 -39.5 37.8 31.0 24.1 99 105 A D H <5S+ 0 0 85 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.857 106.4 52.2 -63.7 -38.2 41.6 30.6 24.3 100 106 A Y H <5S+ 0 0 56 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.998 117.4 37.5 -61.1 -60.6 41.5 27.7 21.9 101 107 A Y H <5S- 0 0 77 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.562 107.1-129.1 -68.6 -2.0 39.5 29.9 19.4 102 108 A Q T <5 + 0 0 178 -4,-0.7 2,-0.3 -5,-0.2 -3,-0.2 0.947 51.0 165.3 53.7 42.0 41.5 32.9 20.5 103 109 A A < - 0 0 31 -5,-2.8 -1,-0.2 -6,-0.2 2,-0.1 -0.674 43.6-104.1 -92.7 148.7 38.2 34.7 21.0 104 110 A D - 0 0 154 -2,-0.3 -1,-0.1 -3,-0.1 -3,-0.0 -0.441 38.6-173.4 -67.3 143.3 38.0 37.9 22.9 105 111 A L - 0 0 50 -2,-0.1 2,-0.0 4,-0.0 -1,-0.0 -0.718 7.4-164.4-145.8 92.5 36.6 37.4 26.4 106 112 A P > - 0 0 65 0, 0.0 4,-2.1 0, 0.0 3,-0.3 -0.403 36.7-111.0 -71.9 159.1 35.7 40.4 28.7 107 113 A H H > S+ 0 0 103 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.801 116.0 58.4 -60.7 -31.1 35.2 39.6 32.4 108 114 A D H > S+ 0 0 105 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.929 106.9 47.6 -62.3 -48.0 31.5 40.4 32.1 109 115 A V H > S+ 0 0 16 -3,-0.3 4,-3.1 2,-0.2 5,-0.3 0.944 110.3 51.3 -59.9 -48.5 31.0 37.8 29.5 110 116 A L H X S+ 0 0 3 -4,-2.1 4,-2.8 1,-0.3 5,-0.2 0.964 111.8 46.6 -53.6 -55.0 32.9 35.2 31.3 111 117 A E H X S+ 0 0 56 -4,-2.4 4,-1.8 1,-0.2 -1,-0.3 0.856 111.8 52.2 -57.6 -35.8 30.8 35.8 34.4 112 118 A I H X S+ 0 0 92 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.925 113.1 43.9 -67.1 -41.7 27.7 35.7 32.4 113 119 A L H X S+ 0 0 1 -4,-3.1 4,-2.2 2,-0.2 -2,-0.2 0.797 108.6 55.7 -74.8 -28.2 28.6 32.4 30.8 114 120 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 -5,-0.3 5,-0.2 0.982 111.5 44.7 -67.9 -47.7 29.8 30.7 34.0 115 121 A N H X S+ 0 0 26 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.851 112.3 52.0 -63.8 -32.2 26.5 31.4 35.6 116 122 A R H X S+ 0 0 99 -4,-1.6 4,-2.6 2,-0.2 5,-0.3 0.923 109.1 49.0 -69.8 -43.2 24.5 30.3 32.6 117 123 A A H X 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14,-0.1 -110,-0.0 -110,-0.1 -0.985 93.2 -99.6-140.2 146.8 38.8 38.4 48.8 138 144 A P - 0 0 19 0, 0.0 12,-2.3 0, 0.0 2,-0.3 -0.313 49.5-158.3 -60.6 155.1 36.5 36.6 51.1 139 145 A I E -BD 27 149A 0 -112,-2.3 -112,-1.8 10,-0.3 2,-0.4 -0.935 25.1-133.3-140.1 161.4 32.9 37.9 50.7 140 146 A R E -BD 26 148A 77 8,-3.1 8,-1.7 -2,-0.3 2,-0.4 -0.938 39.7-168.2-107.0 133.9 29.6 38.2 52.3 141 147 A F E -BD 25 147A 13 -116,-2.6 -116,-1.3 -2,-0.4 2,-0.4 -0.960 25.8-179.8-137.1 143.7 26.8 37.2 49.9 142 148 A I E >> - D 0 146A 39 4,-2.0 4,-2.0 -2,-0.4 3,-1.6 -0.990 39.1-109.3-138.3 129.9 23.1 37.2 49.4 143 149 A K T 34 S+ 0 0 55 -124,-0.5 -16,-0.1 -2,-0.4 -17,-0.1 -0.259 96.9 3.5 -58.8 137.6 21.4 35.8 46.4 144 150 A N T 34 S+ 0 0 153 -18,-0.5 -1,-0.3 1,-0.2 -17,-0.1 0.631 128.8 61.3 62.8 13.9 19.8 38.2 43.9 145 151 A V T <4 S- 0 0 121 -3,-1.6 2,-0.3 1,-0.2 -2,-0.2 0.553 96.2-106.7-131.8 -58.8 21.1 41.1 45.8 146 152 A G E < -D 142 0A 32 -4,-2.0 -4,-2.0 2,-0.0 2,-0.3 -0.986 19.5 -95.5 157.8-168.5 24.9 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62.2 157 163 A Y E -EF 260 285B 59 103,-4.1 103,-2.3 128,-0.2 2,-0.5 -0.987 6.7-150.7-132.5 146.2 44.2 28.3 59.7 158 164 A L E -EF 259 284B 1 126,-2.8 126,-2.8 -2,-0.4 2,-0.6 -0.972 11.8-150.8-116.5 124.6 41.4 26.5 58.1 159 165 A V E -EF 258 283B 1 99,-2.8 99,-1.5 -2,-0.5 2,-0.5 -0.847 9.9-157.1 -96.2 125.7 42.1 22.9 57.2 160 166 A I E -EF 257 282B 0 122,-4.7 122,-1.7 -2,-0.6 2,-0.4 -0.891 10.0-174.5-107.5 130.5 40.2 21.6 54.2 161 167 A A E -EF 256 281B 0 95,-2.4 95,-2.4 -2,-0.5 2,-0.6 -0.977 18.8-139.1-125.3 133.3 39.6 17.9 53.8 162 168 A D E -EF 255 280B 11 118,-2.6 117,-2.1 -2,-0.4 118,-0.6 -0.836 6.4-151.6 -94.7 119.1 38.0 16.2 50.8 163 169 A T - 0 0 11 91,-2.5 -1,-0.1 -2,-0.6 92,-0.1 0.694 28.1-131.1 -59.6 -23.8 35.6 13.4 51.8 164 170 A G S S+ 0 0 41 1,-0.3 2,-0.4 90,-0.2 -1,-0.1 -0.050 75.3 113.2 93.0 -33.1 36.3 11.6 48.6 165 171 A V S S- 0 0 45 89,-0.3 89,-3.0 1,-0.1 2,-0.5 -0.621 77.1-121.2 -75.6 124.1 32.5 11.2 48.0 166 172 A Y - 0 0 180 -2,-0.4 -1,-0.1 87,-0.2 -84,-0.0 -0.591 37.7-110.3 -70.5 118.0 31.6 13.2 45.0 167 173 A G - 0 0 24 -2,-0.5 2,-1.2 -85,-0.1 86,-0.2 -0.187 16.0-148.2 -55.5 129.4 29.0 15.7 46.4 168 174 A H > + 0 0 82 84,-1.2 4,-2.0 83,-0.5 5,-0.1 -0.556 32.8 163.3 -96.3 68.5 25.4 15.2 45.2 169 175 A T H > + 0 0 42 -2,-1.2 4,-2.5 1,-0.2 -1,-0.2 0.850 68.6 52.1 -56.9 -42.8 24.7 18.9 45.4 170 176 A R H > S+ 0 0 103 1,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.961 110.0 48.7 -61.8 -49.2 21.5 18.8 43.3 171 177 A E H > S+ 0 0 112 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.875 109.8 53.7 -58.9 -36.6 20.0 16.1 45.5 172 178 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 5,-0.3 0.932 106.6 49.5 -63.5 -46.6 20.9 18.1 48.5 173 179 A I H X S+ 0 0 21 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.932 109.6 55.5 -58.8 -41.1 19.1 21.2 47.3 174 180 A Q H X S+ 0 0 91 -4,-2.5 4,-3.3 1,-0.2 -2,-0.2 0.930 104.5 52.3 -53.4 -50.9 16.2 18.8 46.6 175 181 A V H X S+ 0 0 43 -4,-2.2 4,-1.1 1,-0.2 -1,-0.2 0.915 113.0 42.8 -51.6 -50.2 16.1 17.6 50.3 176 182 A V H < S+ 0 0 3 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.841 115.0 51.7 -70.0 -31.4 16.0 21.2 51.7 177 183 A Q H >< S+ 0 0 99 -4,-2.2 3,-1.3 -5,-0.3 -2,-0.2 0.921 107.5 50.9 -70.0 -43.3 13.4 22.1 49.0 178 184 A N H 3< S+ 0 0 119 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.706 96.0 70.1 -67.1 -21.8 11.2 19.2 49.8 179 185 A K T >< S+ 0 0 96 -4,-1.1 3,-2.4 1,-0.2 -1,-0.3 0.724 79.2 176.1 -67.0 -21.8 11.2 20.0 53.5 180 186 A G G X + 0 0 45 -3,-1.3 3,-2.0 -4,-0.4 4,-0.3 -0.284 66.2 0.9 54.0-132.8 9.1 23.1 52.6 181 187 A K G > S+ 0 0 180 1,-0.3 3,-1.0 2,-0.2 -1,-0.3 0.646 123.2 72.9 -60.6 -19.7 8.1 25.0 55.7 182 188 A D G < S+ 0 0 128 -3,-2.4 4,-0.4 1,-0.2 -1,-0.3 0.559 89.1 61.9 -76.2 0.0 9.9 22.6 57.9 183 189 A A G <> S+ 0 0 4 -3,-2.0 4,-3.2 1,-0.1 5,-0.3 0.633 79.6 86.3 -95.0 -14.7 13.2 24.1 56.7 184 190 A L H <> S+ 0 0 97 -3,-1.0 4,-3.3 -4,-0.3 5,-0.2 0.881 88.5 48.3 -52.5 -48.0 12.3 27.6 58.1 185 191 A P H > S+ 0 0 87 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.922 113.4 50.3 -60.0 -41.0 13.7 26.8 61.6 186 192 A F H > S+ 0 0 13 -4,-0.4 4,-1.6 1,-0.2 -2,-0.2 0.953 113.5 44.1 -59.7 -52.5 16.8 25.5 59.8 187 193 A L H X S+ 0 0 7 -4,-3.2 4,-2.6 2,-0.2 -1,-0.2 0.888 113.1 51.7 -57.8 -45.5 17.1 28.6 57.7 188 194 A H H X S+ 0 0 110 -4,-3.3 4,-2.1 -5,-0.3 -2,-0.2 0.956 108.8 49.7 -56.5 -51.9 16.4 30.8 60.7 189 195 A A H X S+ 0 0 19 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.807 112.9 48.2 -57.8 -34.8 19.1 29.2 62.8 190 196 A L H X S+ 0 0 0 -4,-1.6 4,-2.6 -5,-0.2 -1,-0.2 0.891 104.9 57.5 -76.2 -39.4 21.6 29.5 60.0 191 197 A G H X S+ 0 0 4 -4,-2.6 4,-1.3 1,-0.2 -2,-0.2 0.935 111.1 44.7 -54.6 -47.6 20.8 33.1 59.4 192 198 A E H X S+ 0 0 91 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.892 110.2 52.6 -60.5 -48.5 21.7 33.8 63.1 193 199 A L H X S+ 0 0 12 -4,-1.8 4,-2.8 1,-0.3 -1,-0.2 0.894 107.2 53.4 -59.5 -38.3 24.8 31.8 63.1 194 200 A T H X S+ 0 0 0 -4,-2.6 4,-1.6 2,-0.2 -1,-0.3 0.877 107.4 52.7 -66.3 -33.5 26.0 33.7 60.0 195 201 A Q H X S+ 0 0 112 -4,-1.3 4,-1.9 -5,-0.2 3,-0.3 0.948 111.7 43.4 -67.5 -46.1 25.4 36.9 61.9 196 202 A Q H X S+ 0 0 91 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.897 106.5 63.2 -65.3 -36.8 27.5 35.9 64.8 197 203 A A H X S+ 0 0 0 -4,-2.8 4,-1.9 -5,-0.3 -1,-0.2 0.890 104.4 47.4 -53.5 -40.5 30.0 34.5 62.4 198 204 A E H X S+ 0 0 44 -4,-1.6 4,-2.5 -3,-0.3 -1,-0.2 0.917 110.6 51.3 -66.5 -45.9 30.5 38.1 61.2 199 205 A I H >X S+ 0 0 91 -4,-1.9 4,-3.1 2,-0.2 3,-0.5 0.984 109.9 48.6 -52.8 -60.1 30.8 39.4 64.7 200 206 A A H 3<>S+ 0 0 4 -4,-2.9 5,-2.7 1,-0.3 4,-0.3 0.857 113.5 48.1 -46.8 -44.2 33.4 36.9 65.7 201 207 A I H ><5S+ 0 0 18 -4,-1.9 3,-0.6 -5,-0.3 -48,-0.4 0.865 110.2 52.2 -66.6 -34.8 35.3 37.7 62.5 202 208 A S H <<5S+ 0 0 91 -4,-2.5 -2,-0.2 -3,-0.5 -1,-0.2 0.937 115.1 41.2 -65.1 -47.5 34.9 41.4 63.3 203 209 A Q T 3<5S- 0 0 139 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.366 108.5-124.8 -82.9 2.9 36.3 40.7 66.8 204 210 A K T < 5 + 0 0 125 -3,-0.6 2,-0.7 -4,-0.3 -3,-0.2 0.908 57.3 152.5 52.3 46.8 39.0 38.3 65.5 205 211 A D >< + 0 0 59 -5,-2.7 4,-2.7 1,-0.1 -1,-0.2 -0.738 20.8 176.8-108.7 80.0 37.8 35.7 67.8 206 212 A A H > S+ 0 0 9 -2,-0.7 4,-2.9 1,-0.2 -1,-0.1 0.760 80.2 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54.6 -51.7 -38.1 26.3 25.2 61.6 217 223 A H H 3X S+ 0 0 10 -4,-2.1 4,-2.6 -3,-0.3 -1,-0.3 0.854 103.6 53.6 -65.8 -36.6 27.3 21.6 61.0 218 224 A L H S+ 0 0 0 -4,-2.1 5,-2.1 -5,-0.3 4,-0.5 0.905 113.2 49.0 -66.8 -38.1 23.2 21.1 58.3 221 227 A K H ><5S+ 0 0 91 -4,-2.6 3,-0.9 3,-0.2 5,-0.3 0.953 111.4 47.7 -64.1 -49.2 23.3 17.5 59.6 222 228 A E H 3<5S+ 0 0 144 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.946 106.5 55.6 -57.7 -51.3 19.7 17.6 61.1 223 229 A I T 3<5S- 0 0 14 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.717 121.1-113.8 -58.9 -15.7 18.1 19.0 57.9 224 230 A G T < 5S+ 0 0 35 -3,-0.9 -3,-0.2 -4,-0.5 -2,-0.1 0.784 83.5 112.2 92.7 27.6 19.7 16.0 56.2 225 231 A V < + 0 0 0 -5,-2.1 27,-1.8 -50,-0.1 28,-0.2 0.222 56.5 85.3-115.3 11.9 22.4 17.3 53.9 226 232 A S - 0 0 14 -6,-0.4 26,-0.3 -5,-0.3 2,-0.3 0.002 66.1-137.1 -89.0-159.2 25.6 16.0 55.6 227 233 A S > - 0 0 18 25,-0.1 4,-3.2 1,-0.1 5,-0.2 -0.980 23.3-109.7-158.6 162.3 27.1 12.6 55.1 228 234 A L H > S+ 0 0 138 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.929 119.8 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