==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 13-AUG-07 2V8P . COMPND 2 MOLECULE: 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR T.SGRAJA,M.S.ALPHEY,W.N.HUNTER . 540 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 385 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 18.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 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 . 2 0.4 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 . 50 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 152 28.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.9 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 1 1 0 0 2 2 2 4 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 2 4 0 4 0 0 0 0 0 0 0 0 2 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 S 0 0 88 0, 0.0 45,-2.4 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 147.0 81.0 22.9 71.2 2 0 A H - 0 0 143 43,-0.2 42,-0.1 1,-0.2 0, 0.0 0.883 360.0-154.0 57.6 46.1 83.9 25.3 71.8 3 1 A M - 0 0 82 43,-0.1 2,-0.3 42,-0.1 42,-0.2 -0.179 19.0-179.4 -56.9 129.1 85.5 24.3 68.5 4 2 A I E -A 44 0A 55 40,-2.0 40,-2.9 -3,-0.1 2,-0.4 -0.956 15.4-142.2-124.1 150.9 89.2 24.6 68.0 5 3 A K E -A 43 0A 117 -2,-0.3 2,-0.4 38,-0.2 38,-0.2 -0.910 14.7-175.3-113.3 141.6 91.3 23.8 64.9 6 4 A V E -A 42 0A 28 36,-2.0 36,-1.9 -2,-0.4 2,-0.3 -0.995 21.7-128.4-133.1 138.0 94.7 22.3 64.8 7 5 A L E -A 41 0A 88 -2,-0.4 34,-0.2 34,-0.2 32,-0.0 -0.619 12.8-157.6 -81.7 145.6 97.0 21.6 61.8 8 6 A S E -A 40 0A 0 32,-2.0 32,-2.7 -2,-0.3 93,-0.2 -0.894 18.3-153.9-126.4 98.3 98.5 18.2 61.3 9 7 A P E -A 39 0A 10 0, 0.0 30,-0.2 0, 0.0 2,-0.2 -0.225 7.0-125.5 -76.1 158.8 101.6 18.4 59.1 10 8 A A E -A 36 0A 0 28,-1.7 26,-2.3 26,-0.9 2,-0.3 -0.489 19.5-146.4 -90.9 166.9 103.2 15.8 56.9 11 9 A K E -A 35 0A 4 84,-2.2 2,-0.4 24,-0.2 24,-0.2 -0.946 5.2-157.6-125.2 156.3 106.8 14.5 56.9 12 10 A I E -A 34 0A 0 22,-2.0 22,-2.1 -2,-0.3 2,-0.7 -0.964 22.5-126.0-118.7 150.2 109.3 13.3 54.3 13 11 A N E -A 33 0A 2 -2,-0.4 2,-1.3 81,-0.3 20,-0.2 -0.881 12.0-156.5 -88.4 118.9 112.3 11.1 55.1 14 12 A L E S- 0 0 0 18,-3.3 184,-0.1 -2,-0.7 19,-0.1 -0.537 79.4 -20.9 -87.0 63.6 115.4 12.8 53.7 15 13 A G E - 0 0 1 -2,-1.3 17,-1.4 222,-0.3 2,-0.3 0.044 68.2-152.0 104.4 141.0 117.1 9.4 53.5 16 14 A L E -Ab 31 208A 7 191,-2.4 193,-0.8 15,-0.2 2,-0.4 -0.969 9.1-174.1-148.1 134.7 116.3 6.1 55.3 17 15 A W E -A 30 0A 7 13,-3.0 13,-2.3 -2,-0.3 2,-0.6 -0.990 19.0-140.0-131.4 136.4 118.6 3.3 56.2 18 16 A V E +A 29 0A 1 -2,-0.4 168,-2.3 166,-0.4 11,-0.3 -0.871 20.6 177.5 -98.1 121.9 117.8 -0.2 57.7 19 17 A L E - 0 0 24 9,-2.7 2,-0.3 -2,-0.6 10,-0.2 0.694 53.4 -40.2 -99.5 -23.9 120.3 -1.2 60.3 20 18 A G E -A 28 0A 14 8,-1.1 8,-2.2 167,-0.1 2,-0.5 -0.990 57.2 -80.5 176.2 177.3 119.0 -4.5 61.6 21 19 A R E -A 27 0A 169 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.935 41.0-146.0-108.3 127.1 116.2 -6.8 62.7 22 20 A L > - 0 0 48 4,-3.2 3,-2.0 -2,-0.5 -2,-0.0 -0.437 29.2-103.9 -89.8 162.4 114.8 -6.4 66.3 23 21 A P T 3 S+ 0 0 143 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.816 121.8 58.9 -54.2 -31.9 113.5 -9.1 68.7 24 22 A S T 3 S- 0 0 79 1,-0.1 3,-0.1 2,-0.1 -3,-0.0 0.684 119.1-110.8 -66.4 -20.5 110.0 -7.9 67.8 25 23 A G S < S+ 0 0 26 -3,-2.0 2,-0.1 1,-0.5 -1,-0.1 0.243 83.5 121.9 96.7 -10.5 110.5 -8.6 64.1 26 24 A Y - 0 0 155 -5,-0.1 -4,-3.2 1,-0.1 -1,-0.5 -0.341 64.1-113.7 -72.1 164.9 110.5 -4.8 63.5 27 25 A H E -A 21 0A 15 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.832 14.7-126.8-107.4 142.4 113.5 -3.2 61.8 28 26 A E E -A 20 0A 76 -8,-2.2 -9,-2.7 -2,-0.4 -8,-1.1 -0.692 38.1-175.7 -80.7 138.8 116.0 -0.7 63.3 29 27 A I E -A 18 0A 6 117,-3.1 2,-0.4 -2,-0.3 117,-0.3 -0.882 30.0-150.5-132.0 159.9 116.4 2.4 61.2 30 28 A L E +A 17 0A 2 -13,-2.3 -13,-3.0 -2,-0.3 2,-0.3 -0.990 35.4 157.0-121.6 135.8 118.3 5.6 60.8 31 29 A T E -AC 16 144A 0 113,-1.6 113,-3.2 -2,-0.4 2,-0.6 -0.985 42.2-128.4-152.0 157.2 116.4 8.4 59.1 32 30 A L E - C 0 143A 0 -17,-1.4 -18,-3.3 -2,-0.3 2,-0.3 -0.934 29.2-154.7-109.9 104.3 116.2 12.2 58.7 33 31 A Y E -AC 13 142A 0 109,-2.9 109,-1.9 -2,-0.6 2,-0.4 -0.597 9.9-170.3 -75.6 134.9 112.6 13.4 59.4 34 32 A Q E -AC 12 141A 15 -22,-2.1 -22,-2.0 -2,-0.3 2,-0.2 -0.941 16.1-141.4-131.7 113.8 111.6 16.7 57.8 35 33 A E E -A 11 0A 62 105,-2.7 -24,-0.2 -2,-0.4 101,-0.0 -0.533 24.7-162.6 -66.3 131.9 108.3 18.4 58.7 36 34 A I E -A 10 0A 2 -26,-2.3 2,-2.5 -2,-0.2 -26,-0.9 -0.908 30.3-107.6-120.5 147.7 106.7 19.9 55.5 37 35 A P E S+ 0 0 56 0, 0.0 2,-0.4 0, 0.0 -26,-0.1 -0.362 81.4 112.6 -72.4 65.5 104.0 22.6 55.1 38 36 A F E - 0 0 30 -2,-2.5 -28,-1.7 -28,-0.2 2,-0.3 -0.972 51.4-167.1-141.7 117.3 101.4 20.1 53.9 39 37 A Y E -A 9 0A 94 -2,-0.4 2,-0.3 -30,-0.2 49,-0.1 -0.853 31.1-146.5-126.6 142.8 98.5 19.7 56.4 40 38 A D E -A 8 0A 0 -32,-2.7 -32,-2.0 -2,-0.3 2,-0.5 -0.732 34.7-127.9 -84.7 149.9 95.5 17.7 57.5 41 39 A E E -AD 7 86A 42 45,-1.8 45,-3.7 -2,-0.3 2,-0.5 -0.915 24.8-166.5-103.8 123.2 92.8 19.9 59.1 42 40 A I E -AD 6 85A 0 -36,-1.9 -36,-2.0 -2,-0.5 2,-0.6 -0.945 8.4-160.8-117.1 126.2 91.5 18.7 62.5 43 41 A Y E -AD 5 84A 55 41,-3.2 41,-2.2 -2,-0.5 2,-0.6 -0.919 8.3-164.5-103.2 119.9 88.4 20.0 64.2 44 42 A I E +AD 4 83A 2 -40,-2.9 -40,-2.0 -2,-0.6 2,-0.3 -0.927 15.0 170.8-110.3 118.8 88.2 19.4 68.0 45 43 A R E - D 0 82A 96 37,-2.8 37,-3.8 -2,-0.6 2,-0.3 -0.926 38.1-108.5-126.0 148.0 84.8 19.7 69.7 46 44 A E E S+ D 0 81A 92 -45,-2.4 2,-0.3 -2,-0.3 35,-0.3 -0.571 75.5 81.4 -68.8 135.2 83.5 18.9 73.2 47 45 A G S S- 0 0 32 33,-1.5 2,-0.1 -2,-0.3 3,-0.1 -0.981 82.5 -14.8 160.5-166.2 81.1 15.9 73.0 48 46 A V S S- 0 0 93 -2,-0.3 2,-0.3 32,-0.1 32,-0.1 -0.427 82.5 -90.5 -63.9 138.2 81.0 12.1 72.8 49 47 A L + 0 0 26 30,-0.3 2,-0.3 33,-0.1 33,-0.2 -0.357 69.1 155.8 -51.5 111.2 84.4 10.6 72.1 50 48 A R E -e 82 0A 106 31,-1.6 33,-3.8 -2,-0.3 2,-0.4 -0.997 32.9-166.0-148.0 140.0 84.3 10.3 68.3 51 49 A V E +e 83 0A 2 -2,-0.3 2,-0.3 31,-0.2 33,-0.2 -0.899 22.3 166.1-130.1 101.2 86.9 10.2 65.5 52 50 A E E -e 84 0A 100 31,-3.0 33,-2.7 -2,-0.4 2,-0.2 -0.828 12.6-168.8-113.3 153.7 85.6 10.8 62.0 53 51 A T E -e 85 0A 17 -2,-0.3 33,-0.2 4,-0.2 3,-0.2 -0.735 31.7-121.6-125.8 179.9 87.4 11.6 58.7 54 52 A N S S+ 0 0 74 31,-0.9 32,-0.1 -2,-0.2 30,-0.0 0.179 107.3 55.8-106.2 12.9 86.3 12.7 55.2 55 53 A I S S- 0 0 80 2,-0.1 -1,-0.1 0, 0.0 31,-0.0 0.164 114.7-103.0-131.4 13.5 87.8 9.7 53.5 56 54 A G + 0 0 66 1,-0.2 -2,-0.1 -3,-0.2 -4,-0.0 0.850 52.9 169.0 68.9 40.4 86.0 6.9 55.3 57 55 A I - 0 0 50 1,-0.0 -4,-0.2 2,-0.0 -1,-0.2 -0.757 43.3-113.4 -79.2 121.9 88.6 5.5 57.7 58 56 A P >> - 0 0 65 0, 0.0 4,-1.1 0, 0.0 3,-1.0 -0.374 19.8-130.1 -58.1 131.2 86.8 3.2 60.2 59 57 A Q T 34 S+ 0 0 53 1,-0.3 3,-0.4 2,-0.2 6,-0.3 0.820 106.8 55.4 -53.2 -38.8 87.0 4.8 63.7 60 58 A E T 34 S+ 0 0 128 1,-0.2 -1,-0.3 5,-0.1 6,-0.1 0.827 110.1 46.4 -65.0 -32.9 88.3 1.5 65.2 61 59 A E T <4 S+ 0 0 134 -3,-1.0 2,-0.3 4,-0.1 -1,-0.2 0.655 88.5 111.5 -81.1 -18.3 91.2 1.5 62.8 62 60 A N X - 0 0 9 -4,-1.1 4,-2.3 -3,-0.4 3,-0.4 -0.414 63.2-146.5 -68.6 123.4 92.0 5.2 63.3 63 61 A L H > S+ 0 0 44 -2,-0.3 4,-1.6 1,-0.2 -1,-0.1 0.796 99.6 57.3 -56.3 -33.6 95.3 5.8 65.1 64 62 A V H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.896 108.0 45.9 -66.3 -42.0 93.8 8.9 66.8 65 63 A Y H > S+ 0 0 34 -3,-0.4 4,-2.3 -6,-0.3 5,-0.2 0.917 111.6 51.2 -66.1 -45.5 91.0 6.8 68.3 66 64 A K H X S+ 0 0 100 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.811 113.0 48.6 -59.4 -31.9 93.5 4.1 69.5 67 65 A G H X S+ 0 0 0 -4,-1.6 4,-1.9 -5,-0.2 -2,-0.2 0.922 111.7 45.6 -73.3 -48.6 95.5 6.9 71.1 68 66 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.800 113.0 51.0 -67.3 -32.4 92.6 8.6 72.9 69 67 A R H X S+ 0 0 136 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.837 111.2 47.4 -73.9 -35.4 91.3 5.3 74.2 70 68 A E H X S+ 0 0 54 -4,-1.1 4,-2.5 -5,-0.2 5,-0.2 0.824 108.4 56.6 -70.6 -34.4 94.7 4.3 75.5 71 69 A F H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 6,-0.3 0.960 109.0 46.1 -56.4 -53.3 94.8 7.8 77.0 72 70 A E H X S+ 0 0 23 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.876 113.1 49.5 -56.1 -44.5 91.6 7.0 78.9 73 71 A R H < S+ 0 0 167 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.882 116.8 40.4 -64.9 -42.2 92.9 3.6 79.9 74 72 A I H < S+ 0 0 83 -4,-2.5 -2,-0.2 1,-0.1 -1,-0.2 0.914 125.6 32.7 -71.6 -45.7 96.2 4.9 81.3 75 73 A T H < S- 0 0 38 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.600 90.8-134.6 -96.2 -15.3 95.0 8.1 83.0 76 74 A G < + 0 0 70 -4,-1.8 2,-0.3 -5,-0.3 -4,-0.1 0.354 64.3 128.8 73.0 -6.1 91.5 7.0 84.1 77 75 A I - 0 0 64 -6,-0.3 2,-0.5 1,-0.0 -1,-0.3 -0.598 62.5-122.9 -82.8 139.3 90.1 10.3 82.8 78 76 A E - 0 0 131 -2,-0.3 2,-0.7 -3,-0.1 -9,-0.1 -0.740 20.0-141.5 -83.5 122.1 87.1 10.2 80.4 79 77 A I - 0 0 0 -2,-0.5 2,-0.5 -11,-0.1 -30,-0.3 -0.776 19.2-177.7 -87.2 113.2 87.9 11.9 77.1 80 78 A N + 0 0 86 -2,-0.7 -33,-1.5 -32,-0.1 2,-0.4 -0.603 36.6 120.7-110.4 69.1 84.8 13.9 76.0 81 79 A Y E -D 46 0A 26 -2,-0.5 -31,-1.6 -35,-0.3 2,-0.5 -0.997 51.3-144.8-134.5 136.0 86.0 15.2 72.6 82 80 A S E -De 45 50A 30 -37,-3.8 -37,-2.8 -2,-0.4 2,-0.5 -0.882 21.2-161.4 -95.4 126.7 84.7 14.8 69.0 83 81 A I E -De 44 51A 1 -33,-3.8 -31,-3.0 -2,-0.5 2,-0.5 -0.939 11.8-178.3-113.9 125.7 87.4 14.7 66.4 84 82 A F E -De 43 52A 57 -41,-2.2 -41,-3.2 -2,-0.5 2,-0.5 -0.990 8.9-164.6-121.1 125.9 86.9 15.4 62.7 85 83 A I E -De 42 53A 0 -33,-2.7 -31,-0.9 -2,-0.5 2,-0.8 -0.931 13.5-152.3-113.8 119.5 89.9 15.1 60.4 86 84 A Q E -D 41 0A 74 -45,-3.7 -45,-1.8 -2,-0.5 2,-1.1 -0.829 25.1-143.3 -84.8 109.1 90.0 16.5 56.9 87 85 A K + 0 0 18 -2,-0.8 -47,-0.1 -47,-0.2 -34,-0.0 -0.628 44.0 147.2 -87.3 92.8 92.5 14.1 55.3 88 86 A N + 0 0 81 -2,-1.1 -1,-0.2 2,-0.1 -48,-0.2 0.789 59.9 76.8 -89.1 -35.0 94.7 16.0 52.7 89 87 A I S S- 0 0 0 -3,-0.2 -1,-0.1 8,-0.1 -49,-0.0 -0.713 92.9-124.6 -77.0 110.0 97.8 13.8 53.4 90 88 A P > - 0 0 22 0, 0.0 3,-1.2 0, 0.0 5,-0.4 -0.318 21.2-111.9 -62.8 134.0 97.0 10.6 51.5 91 89 A P T 3 S+ 0 0 70 0, 0.0 80,-0.0 0, 0.0 -4,-0.0 -0.509 101.7 20.2 -61.9 130.0 97.1 7.3 53.5 92 90 A G T 3 S+ 0 0 29 -2,-0.2 79,-2.4 78,-0.2 0, 0.0 0.655 86.0 117.5 84.1 19.3 100.0 5.1 52.4 93 91 A A S < S- 0 0 2 -3,-1.2 150,-2.0 149,-0.2 149,-0.5 0.370 86.3-114.4 -94.3 1.3 101.9 8.0 50.7 94 92 A G S S+ 0 0 13 77,-0.2 -81,-0.3 148,-0.2 148,-0.2 0.725 88.1 114.1 72.4 24.0 104.9 7.5 53.1 95 93 A L S S- 0 0 2 -5,-0.4 -84,-2.2 143,-0.1 5,-0.1 0.323 81.1-122.3-110.7 3.7 104.2 11.0 54.6 96 94 A G > + 0 0 15 -86,-0.2 4,-2.2 1,-0.1 5,-0.1 0.812 54.3 154.1 61.4 36.5 103.2 9.8 58.1 97 95 A G H > S+ 0 0 8 -7,-0.3 4,-2.4 2,-0.2 5,-0.1 0.883 72.1 47.4 -62.0 -44.8 99.7 11.4 58.0 98 96 A G H > S+ 0 0 30 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.914 112.8 48.9 -61.9 -46.5 98.2 9.0 60.6 99 97 A S H > S+ 0 0 8 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.859 111.6 50.1 -61.9 -39.5 101.1 9.4 62.9 100 98 A S H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.943 110.5 49.2 -62.2 -51.1 100.9 13.2 62.7 101 99 A N H X S+ 0 0 4 -4,-2.4 4,-2.2 1,-0.2 5,-0.3 0.941 112.5 48.9 -50.0 -55.6 97.1 13.1 63.4 102 100 A L H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.902 114.4 45.2 -49.1 -50.6 97.8 10.9 66.4 103 101 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.914 114.1 45.1 -67.0 -47.4 100.5 13.1 67.7 104 102 A V H X S+ 0 0 17 -4,-2.9 4,-1.7 2,-0.2 -1,-0.2 0.883 114.3 47.9 -69.4 -38.9 98.8 16.5 67.3 105 103 A V H X S+ 0 0 0 -4,-2.2 4,-3.0 -5,-0.3 5,-0.2 0.944 113.6 46.5 -66.8 -48.3 95.4 15.5 68.7 106 104 A L H X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.3 -2,-0.2 0.881 111.1 51.8 -64.7 -39.3 96.9 13.8 71.8 107 105 A K H X S+ 0 0 86 -4,-2.0 4,-1.7 -5,-0.2 -1,-0.2 0.901 115.5 42.6 -59.5 -41.9 99.2 16.7 72.6 108 106 A K H X S+ 0 0 74 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.894 113.8 49.2 -73.8 -42.8 96.3 19.1 72.4 109 107 A V H X S+ 0 0 0 -4,-3.0 4,-1.8 2,-0.2 6,-0.2 0.897 110.4 52.8 -63.0 -41.9 93.8 16.9 74.3 110 108 A N H <>S+ 0 0 9 -4,-2.4 5,-3.0 -5,-0.2 -2,-0.2 0.933 111.0 46.6 -54.5 -49.7 96.5 16.5 77.0 111 109 A E H ><5S+ 0 0 97 -4,-1.7 3,-1.2 1,-0.2 -2,-0.2 0.868 111.1 52.0 -62.1 -39.9 96.9 20.3 77.2 112 110 A L H 3<5S+ 0 0 75 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.789 107.0 53.3 -66.6 -31.0 93.1 20.7 77.4 113 111 A L T 3<5S- 0 0 48 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.2 0.167 130.1 -93.7 -91.2 16.8 92.8 18.2 80.2 114 112 A G T < 5 - 0 0 63 -3,-1.2 -3,-0.2 1,-0.2 -2,-0.1 0.744 66.9 -74.6 78.2 26.1 95.4 20.2 82.3 115 113 A S < + 0 0 68 -5,-3.0 -4,-0.2 -6,-0.2 -1,-0.2 0.902 63.3 171.8 55.4 55.3 98.4 18.1 81.1 116 114 A P + 0 0 44 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.701 66.5 63.4 -64.3 -18.6 97.9 14.8 83.1 117 115 A L S S- 0 0 10 -7,-0.1 2,-0.0 4,-0.0 -46,-0.0 -0.909 81.2-136.2-108.9 135.6 100.7 13.3 81.0 118 116 A S > - 0 0 59 -2,-0.4 4,-2.9 1,-0.1 5,-0.2 -0.266 36.3 -97.5 -74.6 171.6 104.3 14.6 81.0 119 117 A E H > S+ 0 0 123 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.904 128.2 50.1 -57.4 -42.2 106.3 15.0 77.8 120 118 A E H > S+ 0 0 84 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.892 113.1 45.6 -60.9 -43.3 107.9 11.6 78.5 121 119 A E H > S+ 0 0 94 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.856 113.7 47.8 -73.9 -39.1 104.5 10.0 79.0 122 120 A L H X S+ 0 0 12 -4,-2.9 4,-2.4 2,-0.2 5,-0.3 0.950 113.8 48.1 -62.7 -51.0 102.8 11.6 76.0 123 121 A R H X S+ 0 0 73 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.896 112.4 47.6 -57.7 -46.8 105.8 10.6 73.8 124 122 A E H X S+ 0 0 103 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.847 111.0 53.9 -64.3 -34.3 105.8 7.0 75.0 125 123 A L H X S+ 0 0 5 -4,-1.6 4,-0.8 2,-0.2 3,-0.3 0.973 112.8 39.5 -64.0 -57.3 102.0 6.7 74.5 126 124 A V H >X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 3,-0.6 0.862 115.0 55.4 -61.8 -36.4 102.0 7.9 70.8 127 125 A G H 3< S+ 0 0 24 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.814 98.6 60.5 -65.6 -34.1 105.2 5.8 70.2 128 126 A S H 3< S+ 0 0 84 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.767 115.0 36.0 -64.7 -26.0 103.5 2.6 71.5 129 127 A I H << S+ 0 0 47 -4,-0.8 2,-0.3 -3,-0.6 -2,-0.2 0.822 135.4 8.3 -92.6 -40.1 100.9 3.1 68.7 130 128 A S >< - 0 0 20 -4,-2.7 3,-1.1 -5,-0.1 -1,-0.3 -0.953 52.6-151.0-150.5 126.0 103.2 4.5 65.9 131 129 A A T 3 S+ 0 0 27 -2,-0.3 4,-0.3 1,-0.2 -4,-0.1 0.782 101.6 54.3 -65.3 -29.2 107.0 4.9 65.7 132 130 A D T 3> S+ 0 0 46 1,-0.2 4,-0.6 2,-0.1 3,-0.4 0.594 91.5 79.3 -76.2 -15.2 106.7 7.9 63.4 133 131 A A T X4 S+ 0 0 0 -3,-1.1 3,-1.4 -7,-0.2 4,-0.4 0.919 79.7 60.3 -66.2 -49.6 104.4 9.8 65.9 134 132 A P G >4 S+ 0 0 2 0, 0.0 3,-1.5 0, 0.0 4,-0.3 0.801 96.2 65.0 -51.1 -31.6 106.9 11.2 68.4 135 133 A F G >> S+ 0 0 0 -3,-0.4 4,-3.3 -4,-0.3 3,-2.1 0.906 95.5 57.7 -55.4 -41.7 108.6 13.1 65.6 136 134 A F G << S+ 0 0 13 -3,-1.4 -1,-0.3 -4,-0.6 -3,-0.1 0.541 94.5 65.0 -71.8 -6.1 105.4 15.2 65.2 137 135 A L G <4 S+ 0 0 32 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.528 118.2 26.9 -84.4 -10.5 105.7 16.2 68.9 138 136 A L T <4 S+ 0 0 80 -3,-2.1 -2,-0.2 -4,-0.3 -3,-0.1 0.713 88.7 179.2-112.2 -46.6 108.8 18.0 67.8 139 137 A G < + 0 0 4 -4,-3.3 2,-0.2 1,-0.2 -2,-0.1 -0.156 44.2 71.4 64.0-164.8 108.4 18.9 64.1 140 138 A K S S- 0 0 148 -4,-0.1 -105,-2.7 13,-0.1 2,-0.4 -0.418 105.7 -21.2 59.6-128.3 111.1 20.8 62.1 141 139 A S E +C 34 0A 16 13,-0.4 13,-2.3 -107,-0.2 2,-0.3 -0.956 69.7 159.4-120.1 130.8 114.2 18.6 61.4 142 140 A A E -CF 33 153A 0 -109,-1.9 -109,-2.9 -2,-0.4 2,-0.4 -0.980 38.2-127.4-151.4 137.4 115.2 15.5 63.4 143 141 A I E -CF 32 152A 12 9,-2.7 9,-2.1 -2,-0.3 2,-0.5 -0.693 32.7-148.3 -71.6 128.5 117.4 12.4 63.1 144 142 A G E +CF 31 151A 0 -113,-3.2 -113,-1.6 -2,-0.4 7,-0.2 -0.907 19.8 176.8-106.6 129.8 115.3 9.3 64.0 145 143 A R E > > + F 0 150A 68 5,-3.3 3,-2.7 -2,-0.5 5,-1.9 -0.667 52.2 25.3-123.2 178.7 116.8 6.2 65.6 146 144 A G T 3 5S- 0 0 19 -117,-0.3 -117,-3.1 1,-0.3 -2,-0.1 -0.619 142.7 -24.4 67.1-113.2 115.5 2.9 66.9 147 145 A K T 3 5S- 0 0 71 -2,-0.6 -1,-0.3 -119,-0.2 -117,-0.1 0.247 114.3 -75.1-104.2 7.4 112.4 2.5 64.9 148 146 A G T < 5S+ 0 0 0 -3,-2.7 -2,-0.2 -119,-0.2 -3,-0.2 0.115 117.0 97.2 121.4 -17.9 112.2 6.3 64.4 149 147 A E T 5 + 0 0 50 -5,-0.2 2,-0.9 -4,-0.1 -3,-0.2 0.616 62.9 81.1 -81.4 -16.9 111.0 7.2 67.9 150 148 A V E - 0 0 58 -2,-0.4 4,-2.0 1,-0.2 5,-0.1 -0.791 5.3-160.1 -88.9 115.7 102.0 -1.0 52.3 173 171 A T H > S+ 0 0 75 -2,-0.7 4,-2.3 1,-0.2 5,-0.2 0.879 92.3 55.0 -58.4 -41.4 104.9 -0.6 54.9 174 172 A G H > S+ 0 0 45 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.890 108.4 46.1 -58.3 -46.2 104.5 -4.2 55.9 175 173 A R H > S+ 0 0 127 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.880 111.7 52.5 -67.1 -39.1 104.9 -5.6 52.4 176 174 A V H >< S+ 0 0 0 -4,-2.0 3,-0.5 1,-0.2 4,-0.5 0.929 110.6 45.6 -64.0 -48.4 107.9 -3.4 51.7 177 175 A Y H >< S+ 0 0 47 -4,-2.3 3,-0.7 1,-0.2 -1,-0.2 0.829 108.3 59.0 -63.3 -31.8 109.8 -4.5 54.9 178 176 A S H 3< S+ 0 0 103 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.776 104.2 49.5 -69.5 -28.5 108.9 -8.2 54.2 179 177 A S T << S+ 0 0 52 -4,-1.1 2,-0.4 -3,-0.5 -1,-0.2 0.531 84.8 117.5 -85.4 -7.9 110.7 -8.0 50.8 180 178 A L < - 0 0 17 -3,-0.7 2,-0.3 -4,-0.5 -3,-0.0 -0.468 58.5-145.6 -67.7 116.0 113.8 -6.5 52.4 181 179 A R > - 0 0 149 -2,-0.4 3,-3.1 1,-0.1 4,-0.3 -0.644 21.8-117.4 -84.0 142.8 116.8 -8.8 52.0 182 180 A E T 3 S+ 0 0 160 1,-0.3 3,-0.5 -2,-0.3 -1,-0.1 0.625 114.5 63.4 -55.0 -13.9 119.3 -9.0 54.8 183 181 A E T 3 S+ 0 0 132 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.575 87.4 68.3 -88.8 -12.5 121.9 -7.7 52.3 184 182 A H S < S+ 0 0 69 -3,-3.1 -166,-0.4 2,-0.1 -1,-0.2 0.534 82.3 104.2 -77.2 -11.2 120.0 -4.4 51.9 185 183 A F - 0 0 37 -3,-0.5 2,-0.3 -4,-0.3 -166,-0.2 -0.366 54.7-164.4 -71.0 152.7 121.0 -3.6 55.5 186 184 A V - 0 0 15 -168,-2.3 -2,-0.1 -2,-0.1 -169,-0.0 -0.897 24.9 -97.7-130.8 164.2 123.8 -1.1 56.3 187 185 A T > - 0 0 54 -2,-0.3 4,-1.9 273,-0.2 5,-0.2 -0.468 30.4-120.8 -74.6 150.4 125.9 -0.3 59.3 188 186 A P H > S+ 0 0 49 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.840 113.8 58.7 -57.1 -33.0 124.9 2.7 61.5 189 187 A E H > S+ 0 0 70 2,-0.2 4,-1.8 1,-0.2 269,-0.2 0.902 105.2 47.2 -66.3 -44.1 128.3 4.3 60.7 190 188 A Y H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.952 114.7 46.8 -58.1 -51.1 127.7 4.3 57.0 191 189 A A H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.850 108.3 56.6 -61.7 -37.7 124.2 5.8 57.5 192 190 A E H X S+ 0 0 87 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.880 106.4 48.4 -62.5 -43.8 125.6 8.4 59.9 193 191 A E H X S+ 0 0 29 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.934 112.4 49.9 -59.1 -48.2 128.1 9.7 57.4 194 192 A K H X S+ 0 0 8 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.929 111.7 47.7 -55.5 -49.9 125.3 9.9 54.8 195 193 A I H X S+ 0 0 3 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.887 108.1 54.2 -62.0 -44.0 122.9 11.8 57.1 196 194 A Q H X S+ 0 0 128 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.883 109.6 49.1 -56.4 -42.5 125.6 14.3 58.2 197 195 A R H <>S+ 0 0 33 -4,-1.9 5,-2.4 2,-0.2 -1,-0.2 0.894 110.5 49.7 -62.7 -43.1 126.2 15.1 54.5 198 196 A I H ><5S+ 0 0 0 -4,-1.9 3,-1.5 3,-0.2 -41,-0.2 0.898 108.4 53.2 -64.7 -42.7 122.5 15.6 53.9 199 197 A I H 3<5S+ 0 0 31 -4,-2.7 -42,-3.3 1,-0.3 -41,-0.2 0.906 103.0 57.8 -57.7 -42.8 122.2 17.9 56.9 200 198 A S T 3<5S- 0 0 61 -4,-1.9 -1,-0.3 -44,-0.2 -2,-0.2 0.560 132.0 -96.2 -64.6 -7.0 125.0 20.0 55.4 201 199 A G T < 5S+ 0 0 29 -3,-1.5 2,-1.9 -4,-0.2 -3,-0.2 0.423 82.9 136.0 106.3 1.7 122.8 20.4 52.4 202 200 A E > < + 0 0 84 -5,-2.4 3,-1.7 1,-0.2 -1,-0.1 -0.541 21.1 168.3 -83.2 77.8 124.1 17.6 50.2 203 201 A V G > + 0 0 35 -2,-1.9 3,-2.0 1,-0.3 -1,-0.2 0.699 65.2 73.7 -68.1 -22.7 120.7 16.3 49.1 204 202 A E G 3 S+ 0 0 141 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.734 86.7 68.8 -61.9 -19.3 122.2 14.1 46.3 205 203 A E G < S+ 0 0 18 -3,-1.7 -1,-0.3 -11,-0.1 -2,-0.2 0.532 74.7 113.7 -76.9 -6.5 123.3 11.9 49.3 206 204 A I < + 0 0 11 -3,-2.0 2,-0.3 -191,-0.1 -191,-0.1 -0.420 37.4 156.5 -66.1 136.3 119.7 11.0 50.0 207 205 A E - 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