==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 24-OCT-05 2C4W . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR D.A.ROBINSON,A.J.LAPTHORN . 168 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9322.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 124 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 12 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.4 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 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 1 1 0 1 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 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 -8 A A 0 0 100 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 131.0 2.3 87.5 86.7 2 -7 A G + 0 0 65 2,-0.1 0, 0.0 3,-0.0 0, 0.0 0.630 360.0 114.8 74.9 19.4 5.4 89.0 88.5 3 -6 A L + 0 0 144 1,-0.1 -1,-0.0 2,-0.1 0, 0.0 0.395 54.1 75.8-102.7 2.0 3.5 88.7 91.8 4 -5 A V S S- 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.872 75.2-145.4-117.4 98.5 5.8 86.2 93.4 5 -4 A P - 0 0 122 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.206 30.9 -91.5 -61.4 152.8 9.1 87.7 94.6 6 -3 A R + 0 0 159 2,-0.1 2,-0.1 0, 0.0 0, 0.0 -0.885 53.1 16.1-123.4 158.4 12.4 85.7 94.5 7 -2 A G - 0 0 51 -2,-0.3 2,-0.6 46,-0.1 0, 0.0 -0.529 63.2 -28.0-124.7 -81.2 14.4 84.0 95.4 8 -1 A S + 0 0 30 -2,-0.1 2,-0.7 2,-0.0 -2,-0.1 -0.805 17.6 165.0-117.0 120.9 15.3 81.4 98.0 9 0 A H - 0 0 121 -2,-0.6 2,-0.5 45,-0.0 45,-0.2 -0.963 36.6-164.9 -88.5 102.6 14.8 80.2 101.4 10 1 A M E -a 54 0A 7 43,-2.9 45,-3.4 -2,-0.7 2,-0.6 -0.794 2.8-155.6 -81.1 131.4 16.4 76.9 100.7 11 2 A K E -a 55 0A 41 -2,-0.5 69,-3.0 67,-0.3 70,-1.0 -0.960 13.7-177.7-113.0 116.0 15.5 74.4 103.6 12 3 A I E -ab 56 81A 0 43,-2.5 45,-1.9 -2,-0.6 2,-0.5 -0.966 14.9-149.2-119.1 131.9 18.0 71.6 104.1 13 4 A L E -ab 57 82A 0 68,-2.3 70,-2.6 -2,-0.4 2,-0.5 -0.850 6.7-158.6-101.4 128.8 17.6 68.9 106.7 14 5 A V E -ab 58 83A 0 43,-3.1 45,-2.0 -2,-0.5 2,-0.5 -0.956 8.8-168.4-111.4 115.1 20.8 67.4 108.2 15 6 A I E -ab 59 84A 0 68,-2.4 70,-2.5 -2,-0.5 2,-0.5 -0.932 0.8-166.8-111.5 123.4 20.3 63.9 109.7 16 7 A Q E -ab 60 85A 0 43,-3.1 45,-2.1 -2,-0.5 3,-0.1 -0.956 10.9-151.0-113.6 129.6 23.0 62.4 111.9 17 8 A G > - 0 0 0 68,-2.7 3,-1.0 -2,-0.5 4,-0.3 0.197 41.2 -24.6 -90.5-159.5 23.0 58.7 112.8 18 9 A P T 3 S+ 0 0 15 0, 0.0 70,-0.3 0, 0.0 -1,-0.2 -0.122 117.1 0.0 -64.6 147.3 24.2 56.5 115.7 19 10 A N T > S+ 0 0 114 1,-0.1 3,-2.1 -3,-0.1 4,-0.1 0.129 92.8 110.1 72.9 -17.7 27.0 57.4 118.0 20 11 A L G X + 0 0 17 -3,-1.0 3,-1.8 1,-0.3 16,-0.2 0.785 66.1 69.3 -60.0 -28.3 27.8 60.8 116.4 21 12 A N G 3 S+ 0 0 60 -4,-0.3 -1,-0.3 1,-0.3 15,-0.2 0.664 91.1 62.5 -62.1 -15.6 26.4 62.6 119.4 22 13 A M G X>>S+ 0 0 87 -3,-2.1 3,-1.9 13,-0.1 4,-1.3 0.400 73.0 131.1 -93.0 1.9 29.4 61.4 121.4 23 14 A L B <45S+e 27 0B 22 -3,-1.8 13,-0.5 1,-0.3 -3,-0.0 -0.291 74.5 15.9 -51.4 131.7 32.0 63.2 119.2 24 15 A G T 345S+ 0 0 18 3,-4.4 -1,-0.3 11,-0.2 11,-0.1 0.536 115.6 73.0 83.4 6.6 34.4 65.2 121.3 25 16 A H T <45S+ 0 0 124 -3,-1.9 -2,-0.2 2,-1.0 -1,-0.1 0.620 121.0 5.8-116.1 -32.2 33.6 63.4 124.5 26 17 A R T <5S+ 0 0 184 -4,-1.3 3,-0.2 1,-1.0 -3,-0.1 0.669 131.3 10.3-112.8 -46.0 35.3 60.0 123.7 27 18 A D B < +e 23 0B 101 -5,-0.6 -3,-4.4 1,-0.2 -2,-1.0 -0.791 64.7 91.5-142.2 176.9 36.9 61.0 120.4 28 19 A P > > + 0 0 5 0, 0.0 5,-4.8 0, 0.0 3,-0.7 0.193 35.7 138.2 -96.2 111.1 37.9 62.8 118.2 29 20 A R G > 5S+ 0 0 92 3,-0.3 3,-0.6 1,-0.2 -2,-0.1 0.629 79.4 77.8 -58.4 -23.0 41.3 63.5 119.4 30 21 A L G 3 5S+ 0 0 72 1,-0.3 -1,-0.2 2,-0.1 -3,-0.0 0.725 110.3 17.5 -57.9 -28.0 41.2 62.8 115.6 31 22 A Y G < 5S- 0 0 73 -3,-0.7 -1,-0.3 3,-0.1 -2,-0.2 0.026 122.3 -98.4-128.3 21.8 39.8 66.4 115.2 32 23 A G T < 5S- 0 0 59 -3,-0.6 -3,-0.3 1,-0.2 -2,-0.1 0.864 81.5 -44.7 68.4 40.6 40.9 67.7 118.6 33 24 A M S - 0 0 28 -2,-0.2 4,-1.9 -11,-0.1 -11,-0.2 -0.578 22.5-111.0 -97.2 165.0 31.6 68.1 119.1 36 27 A L H > S+ 0 0 11 -13,-0.5 4,-2.0 -16,-0.2 5,-0.2 0.934 120.5 54.1 -60.5 -43.9 28.6 67.3 116.9 37 28 A D H > S+ 0 0 115 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.903 106.0 54.3 -55.7 -40.8 27.0 70.7 117.9 38 29 A Q H > S+ 0 0 83 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.896 104.3 52.9 -61.0 -42.2 30.3 72.3 116.7 39 30 A I H X S+ 0 0 2 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.923 109.8 50.0 -56.4 -42.3 30.0 70.7 113.3 40 31 A H H X S+ 0 0 18 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.926 109.5 50.2 -65.7 -39.6 26.4 72.1 113.1 41 32 A E H X S+ 0 0 114 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.887 107.5 55.2 -60.9 -42.0 27.7 75.6 114.0 42 33 A I H X S+ 0 0 63 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.913 107.6 49.1 -56.9 -44.3 30.4 75.2 111.3 43 34 A M H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.919 110.4 50.3 -63.0 -43.1 27.7 74.6 108.8 44 35 A Q H X S+ 0 0 84 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.896 109.6 51.3 -61.8 -41.1 25.7 77.6 110.0 45 36 A T H X S+ 0 0 65 -4,-2.5 4,-3.3 2,-0.2 5,-0.2 0.877 105.2 56.4 -64.3 -38.9 28.8 79.8 109.7 46 37 A F H X S+ 0 0 63 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.932 108.8 47.1 -56.0 -44.9 29.3 78.5 106.1 47 38 A V H <>S+ 0 0 11 -4,-1.8 5,-2.6 2,-0.2 -2,-0.2 0.920 114.9 46.1 -60.8 -49.6 25.8 79.7 105.2 48 39 A K H ><5S+ 0 0 172 -4,-2.2 3,-2.1 1,-0.2 -2,-0.2 0.943 110.1 52.2 -60.4 -52.7 26.5 83.1 106.9 49 40 A Q H 3<5S+ 0 0 159 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.797 113.3 45.5 -57.6 -30.7 29.9 83.6 105.4 50 41 A G T 3<5S- 0 0 44 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.384 106.7-128.0 -90.1 1.8 28.4 83.0 101.9 51 42 A N T < 5 + 0 0 153 -3,-2.1 -3,-0.2 1,-0.2 2,-0.2 0.858 51.0 169.9 53.0 38.7 25.4 85.3 102.6 52 43 A L < - 0 0 61 -5,-2.6 2,-1.4 -6,-0.2 -1,-0.2 -0.546 43.7-130.9 -88.4 148.6 23.2 82.3 101.6 53 44 A D + 0 0 75 -2,-0.2 -43,-2.9 -3,-0.1 2,-0.4 -0.587 60.4 135.5 -95.9 70.3 19.5 82.2 102.0 54 45 A V E -a 10 0A 16 -2,-1.4 2,-0.5 -45,-0.2 -43,-0.2 -0.970 43.1-156.0-128.3 134.3 19.5 78.8 103.6 55 46 A E E -a 11 0A 92 -45,-3.4 -43,-2.5 -2,-0.4 2,-0.4 -0.953 15.4-159.4-107.2 124.0 17.7 77.4 106.6 56 47 A L E -a 12 0A 15 -2,-0.5 2,-0.4 -45,-0.2 -43,-0.2 -0.856 7.6-168.9-103.3 137.0 19.3 74.3 108.3 57 48 A E E -a 13 0A 48 -45,-1.9 -43,-3.1 -2,-0.4 2,-0.4 -0.997 12.3-154.4-118.5 134.8 17.5 71.9 110.6 58 49 A F E +a 14 0A 58 -2,-0.4 2,-0.3 -45,-0.2 -43,-0.2 -0.872 15.8 172.8-112.6 140.0 19.6 69.4 112.6 59 50 A F E -a 15 0A 55 -45,-2.0 -43,-3.1 -2,-0.4 2,-0.4 -0.975 5.5-175.8-147.9 127.5 18.5 65.9 113.9 60 51 A Q E +a 16 0A 50 -2,-0.3 2,-0.3 -45,-0.2 -43,-0.2 -0.978 12.6 160.8-122.3 142.2 20.6 63.2 115.5 61 52 A T - 0 0 5 -45,-2.1 -41,-0.2 -2,-0.4 -2,-0.0 -0.988 40.8-148.5-155.1 152.2 19.4 59.7 116.6 62 53 A N S S+ 0 0 75 -2,-0.3 2,-0.5 -44,-0.2 -45,-0.1 0.302 78.2 94.7 -94.6 6.3 20.7 56.2 117.5 63 54 A F > - 0 0 128 1,-0.1 4,-1.7 -46,-0.1 3,-0.3 -0.876 61.8-155.7-108.7 124.1 17.4 54.7 116.0 64 55 A E H > S+ 0 0 79 -2,-0.5 4,-2.2 1,-0.2 5,-0.2 0.911 100.1 52.6 -53.7 -47.6 17.0 53.4 112.5 65 56 A G H > S+ 0 0 40 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.822 104.8 53.8 -63.0 -33.0 13.3 53.9 112.7 66 57 A E H > S+ 0 0 82 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.855 107.5 51.8 -70.7 -35.4 13.7 57.6 113.8 67 58 A I H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.950 112.7 45.3 -62.0 -47.3 15.9 58.2 110.7 68 59 A I H X S+ 0 0 34 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.931 112.3 50.9 -64.4 -45.5 13.2 56.7 108.5 69 60 A D H X S+ 0 0 105 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.907 111.3 49.1 -54.0 -45.5 10.4 58.6 110.2 70 61 A K H X S+ 0 0 18 -4,-2.2 4,-1.1 1,-0.2 -1,-0.2 0.895 110.1 49.6 -66.6 -40.3 12.4 61.9 109.7 71 62 A I H X S+ 0 0 3 -4,-2.2 4,-0.7 1,-0.2 3,-0.4 0.922 112.8 48.3 -62.0 -43.3 13.0 61.2 106.0 72 63 A Q H >X S+ 0 0 119 -4,-2.5 4,-0.9 1,-0.2 3,-0.9 0.880 105.2 57.1 -64.9 -39.2 9.3 60.5 105.6 73 64 A E H 3< S+ 0 0 95 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.780 105.7 53.7 -65.5 -23.8 8.3 63.7 107.5 74 65 A S H 3< S+ 0 0 1 -4,-1.1 3,-0.5 -3,-0.4 5,-0.3 0.707 93.3 70.4 -78.6 -25.5 10.3 65.7 104.9 75 66 A V H << S+ 0 0 77 -3,-0.9 2,-1.0 -4,-0.7 -2,-0.2 0.964 108.9 33.5 -62.6 -54.7 8.6 64.2 101.9 76 67 A G S < S+ 0 0 63 -4,-0.9 -1,-0.3 1,-0.1 -4,-0.0 -0.857 116.4 60.7 -98.2 90.8 5.4 66.1 102.6 77 68 A S S S- 0 0 49 -2,-1.0 2,-3.9 -3,-0.5 -1,-0.1 0.142 99.7 -74.0 145.8 100.7 6.9 69.2 104.1 78 69 A E S S+ 0 0 123 2,-0.1 2,-0.3 -3,-0.0 -67,-0.3 0.002 78.4 118.8 58.3 -37.0 9.1 72.1 103.1 79 70 A Y - 0 0 14 -2,-3.9 -67,-0.2 -5,-0.3 -2,-0.1 -0.590 40.9-167.7 -76.1 128.8 12.6 70.5 103.2 80 71 A E + 0 0 44 -69,-3.0 2,-0.3 -2,-0.3 -68,-0.2 0.728 66.0 1.9 -88.5 -26.5 14.2 70.7 99.7 81 72 A G E -b 12 0A 0 -70,-1.0 -68,-2.3 24,-0.2 2,-0.4 -0.980 62.2-132.9-156.4 162.9 17.2 68.4 100.3 82 73 A I E -bc 13 107A 1 24,-2.3 26,-2.4 -2,-0.3 2,-0.5 -0.982 3.7-163.5-125.6 134.9 18.8 66.1 102.9 83 74 A I E -bc 14 108A 0 -70,-2.6 -68,-2.4 -2,-0.4 2,-0.4 -0.982 28.4-176.3-107.4 123.1 22.4 65.7 104.1 84 75 A I E -bc 15 109A 0 24,-3.0 26,-2.2 -2,-0.5 -68,-0.2 -0.967 31.3-174.6-130.3 135.9 22.7 62.4 105.9 85 76 A N E +b 16 0A 4 -70,-2.5 -68,-2.7 -2,-0.4 -65,-0.1 -0.858 8.7 177.1-117.1 94.9 25.4 60.5 107.8 86 77 A P > - 0 0 0 0, 0.0 3,-1.9 0, 0.0 4,-0.2 0.540 22.9-168.8 -73.2 -3.4 23.8 57.2 108.6 87 78 A G G > + 0 0 14 23,-0.4 3,-2.3 1,-0.3 4,-0.3 -0.206 67.3 0.2 53.0-135.5 27.1 56.1 110.2 88 79 A A G > S+ 0 0 44 -70,-0.3 3,-0.8 1,-0.3 4,-0.3 0.687 127.1 67.9 -60.2 -21.2 27.3 52.4 111.0 89 80 A F G X> S+ 0 0 43 -3,-1.9 4,-2.8 1,-0.2 3,-1.0 0.704 81.5 78.6 -69.8 -18.1 23.7 51.9 109.6 90 81 A S G <4 S+ 0 0 0 -3,-2.3 36,-1.9 1,-0.2 37,-1.1 0.847 92.8 49.3 -56.4 -35.3 25.1 52.6 106.1 91 82 A H G <4 S+ 0 0 21 -3,-0.8 -1,-0.2 -4,-0.3 -2,-0.2 0.646 126.6 20.8 -81.9 -14.3 26.5 49.1 105.9 92 83 A T T <4 S+ 0 0 95 -3,-1.0 2,-1.5 -4,-0.3 3,-0.2 0.643 90.1 98.7-127.3 -27.8 23.4 47.3 106.9 93 84 A S X + 0 0 2 -4,-2.8 4,-2.0 1,-0.2 5,-0.1 -0.529 25.6 163.5 -86.2 89.9 20.1 49.3 106.6 94 85 A I H > S+ 0 0 93 -2,-1.5 4,-2.8 1,-0.2 -1,-0.2 0.882 80.7 60.5 -60.1 -35.7 18.3 48.3 103.4 95 86 A A H > S+ 0 0 47 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.899 105.7 43.6 -64.0 -44.3 15.3 50.0 105.0 96 87 A I H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.925 112.6 53.8 -65.5 -43.1 17.0 53.4 105.2 97 88 A A H X S+ 0 0 8 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.923 109.6 47.8 -55.1 -44.5 18.4 53.0 101.7 98 89 A D H X S+ 0 0 79 -4,-2.8 4,-1.5 2,-0.2 -1,-0.2 0.866 108.7 54.3 -64.1 -38.6 14.9 52.4 100.4 99 90 A A H < S+ 0 0 19 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.898 110.4 46.7 -62.0 -39.5 13.6 55.4 102.3 100 91 A I H >< S+ 0 0 8 -4,-2.3 3,-1.8 1,-0.2 5,-0.3 0.918 105.9 60.2 -64.5 -45.1 16.2 57.6 100.6 101 92 A M H 3< S+ 0 0 112 -4,-2.4 3,-0.3 1,-0.3 -1,-0.2 0.833 114.9 34.0 -51.9 -40.7 15.4 56.0 97.2 102 93 A L T 3< S+ 0 0 142 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.211 83.6 107.7-108.7 22.3 11.9 57.2 97.4 103 94 A A S < S- 0 0 2 -3,-1.8 -1,-0.2 2,-0.1 -2,-0.1 0.711 74.7-138.8 -68.8 -21.0 12.4 60.5 99.3 104 95 A G S S+ 0 0 77 -3,-0.3 -1,-0.1 -4,-0.3 -3,-0.1 0.732 71.2 74.9 71.0 22.4 11.7 62.5 96.0 105 96 A K S S- 0 0 44 -5,-0.3 -1,-0.2 -23,-0.0 -24,-0.2 -0.972 94.0 -72.9-155.0 162.3 14.5 65.0 96.7 106 97 A P - 0 0 28 0, 0.0 -24,-2.3 0, 0.0 2,-0.4 -0.419 45.5-172.6 -63.5 136.7 18.3 65.2 96.5 107 98 A V E -c 82 0A 9 -26,-0.2 25,-1.6 -2,-0.1 26,-0.7 -0.999 5.3-166.2-134.9 126.4 20.1 63.3 99.3 108 99 A I E -cd 83 133A 14 -26,-2.4 -24,-3.0 -2,-0.4 2,-0.4 -0.958 11.6-144.1-116.1 130.8 23.9 63.5 99.9 109 100 A E E -cd 84 134A 0 24,-2.5 26,-2.2 -2,-0.4 2,-0.4 -0.804 17.5-173.2 -96.1 134.1 25.7 61.0 102.2 110 101 A V E - d 0 135A 0 -26,-2.2 -23,-0.4 -2,-0.4 2,-0.4 -0.981 7.6-176.0-124.8 137.2 28.7 62.2 104.4 111 102 A H E - d 0 136A 7 24,-2.1 26,-1.2 -2,-0.4 27,-0.6 -0.997 22.4-145.7-126.1 142.4 31.1 60.2 106.5 112 103 A L S S+ 0 0 16 -2,-0.4 27,-2.4 24,-0.2 2,-0.2 0.948 86.7 48.3 -61.7 -52.0 33.8 61.7 108.8 113 104 A T S S- 0 0 50 24,-0.2 2,-1.5 25,-0.1 24,-0.5 -0.452 97.1-103.6 -92.5 159.1 36.2 58.9 108.1 114 105 A N > - 0 0 73 22,-0.3 3,-2.1 23,-0.2 4,-0.1 -0.694 35.0-171.0 -80.7 91.9 37.2 57.3 104.9 115 106 A I G > S+ 0 0 4 -2,-1.5 3,-0.7 1,-0.3 -1,-0.2 0.666 80.8 65.3 -65.4 -12.9 35.1 54.2 105.3 116 107 A Q G 3 S+ 0 0 109 1,-0.2 -1,-0.3 -3,-0.1 7,-0.1 0.627 99.5 54.1 -76.6 -16.5 36.9 52.7 102.2 117 108 A A G < S+ 0 0 73 -3,-2.1 -1,-0.2 5,-0.1 -2,-0.2 0.160 103.3 60.9-103.2 9.7 40.1 52.6 104.2 118 109 A R S < S- 0 0 109 -3,-0.7 5,-0.1 1,-0.3 -3,-0.1 -0.035 97.4 -17.2-117.9-142.8 39.0 50.7 107.3 119 110 A E > - 0 0 75 1,-0.1 3,-1.9 -2,-0.1 4,-0.4 -0.298 62.6-115.0 -66.2 150.8 37.5 47.2 108.2 120 111 A E G >> S+ 0 0 151 1,-0.3 3,-1.4 2,-0.2 4,-0.5 0.863 114.8 60.7 -54.7 -36.7 36.0 45.1 105.4 121 112 A F G 34 S+ 0 0 138 1,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.649 101.4 54.6 -68.2 -15.9 32.5 45.4 107.0 122 113 A R G <4 S+ 0 0 57 -3,-1.9 -1,-0.3 1,-0.1 -2,-0.2 0.507 88.0 77.8 -90.5 -7.8 32.6 49.2 106.7 123 114 A K T <4 S+ 0 0 60 -3,-1.4 2,-0.1 -4,-0.4 -2,-0.1 0.890 77.9 78.4 -72.7 -39.6 33.3 49.4 102.9 124 115 A N < - 0 0 80 -4,-0.5 2,-0.3 -33,-0.1 3,-0.1 -0.464 56.7-174.7 -65.2 132.2 29.7 48.6 101.7 125 116 A S > + 0 0 22 -2,-0.1 4,-1.9 1,-0.1 -34,-0.2 -0.813 13.3 176.6-126.4 103.0 27.2 51.5 101.9 126 117 A Y H > S+ 0 0 104 -36,-1.9 4,-1.1 -2,-0.3 -35,-0.1 0.897 91.0 47.5 -54.4 -46.0 23.6 50.5 101.0 127 118 A T H > S+ 0 0 0 -37,-1.1 4,-1.6 1,-0.2 3,-0.3 0.904 107.3 55.1 -67.1 -37.8 22.6 54.1 101.8 128 119 A G H 4 S+ 0 0 9 1,-0.2 -1,-0.2 -38,-0.2 -2,-0.2 0.886 104.4 54.5 -61.9 -40.7 25.4 55.6 99.8 129 120 A A H < S+ 0 0 89 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.785 110.3 47.4 -62.9 -32.4 24.3 53.6 96.7 130 121 A A H < S+ 0 0 31 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.772 100.0 81.0 -78.3 -29.5 20.8 55.2 97.1 131 122 A C S < S- 0 0 11 -4,-1.6 -23,-0.2 1,-0.1 3,-0.1 -0.402 86.7-121.7 -75.1 154.0 22.0 58.7 97.6 132 123 A G S S- 0 0 83 -25,-1.6 2,-0.3 1,-0.2 -24,-0.2 0.862 89.8 -0.3 -56.6 -36.5 23.0 60.9 94.6 133 124 A G E -d 108 0A 31 -26,-0.7 -24,-2.5 2,-0.0 2,-0.4 -0.972 62.3-143.0-156.7 157.6 26.6 61.3 95.9 134 125 A V E -d 109 0A 64 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.991 6.1-168.7-134.2 138.7 28.9 60.4 98.8 135 126 A I E +d 110 0A 26 -26,-2.2 -24,-2.1 -2,-0.4 2,-0.3 -0.997 18.6 169.3-124.3 127.0 31.6 62.3 100.6 136 127 A M E +d 111 0A 48 -2,-0.4 -22,-0.3 -26,-0.2 -24,-0.2 -1.000 48.0 25.3-144.9 141.0 34.0 60.5 103.0 137 128 A G S S+ 0 0 37 -26,-1.2 -23,-0.2 -24,-0.5 -25,-0.2 0.507 81.0 102.4 97.1 10.1 37.2 61.2 104.8 138 129 A F S > S- 0 0 101 -27,-0.6 3,-1.0 1,-0.3 4,-0.4 0.215 70.0-144.0-105.1 10.0 37.2 65.0 105.2 139 130 A G T > S- 0 0 1 -27,-2.4 3,-1.6 1,-0.3 4,-0.4 -0.234 71.4 -17.1 57.0-151.5 36.1 65.1 108.9 140 131 A P T >> S+ 0 0 19 0, 0.0 3,-1.7 0, 0.0 4,-0.8 0.816 132.2 70.9 -51.4 -34.9 33.8 68.1 109.7 141 132 A L H X> S+ 0 0 104 -3,-1.0 4,-2.1 1,-0.3 3,-0.6 0.831 84.9 69.3 -52.7 -33.4 34.9 69.8 106.4 142 133 A G H <> S+ 0 0 0 -3,-1.6 4,-2.0 -4,-0.4 -1,-0.3 0.809 93.5 56.5 -55.0 -34.5 32.9 67.1 104.6 143 134 A Y H <> S+ 0 0 1 -3,-1.7 4,-1.9 -4,-0.4 -1,-0.2 0.873 105.7 48.8 -68.2 -37.2 29.7 68.6 105.8 144 135 A N H S+ 0 0 55 -4,-1.8 5,-1.5 1,-0.2 6,-0.4 0.922 116.2 40.8 -41.2 -56.2 16.0 77.9 87.7 160 151 A F H <>S+ 0 0 148 -4,-2.1 5,-5.1 4,-0.2 6,-0.2 0.993 116.5 46.1 -55.4 -73.8 14.8 75.0 85.6 161 152 A Q H <5S+ 0 0 106 -4,-2.3 5,-0.4 3,-0.2 -2,-0.2 0.876 120.6 28.4 -36.0 -70.1 11.4 74.3 87.2 162 153 A E T X5S+ 0 0 89 -4,-1.9 4,-1.0 3,-0.3 3,-0.3 0.555 124.5 20.3 -74.7-137.7 10.1 77.8 87.5 163 154 A A T 45S+ 0 0 45 1,-0.3 -3,-0.1 3,-0.2 -4,-0.1 0.437 143.0 29.8 6.8 -68.0 10.9 80.8 85.2 164 155 A Q T 4