==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-AUG-07 2QVB . COMPND 2 MOLECULE: HALOALKANE DEHALOGENASE 3; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR P.A.MAZUMDAR,J.HULECKI,M.M.CHERNEY,C.R.GAREN,M.N.G.JAMES,TB . 592 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22768.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 417 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 73 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 4 0.7 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 . 32 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 176 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.7 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 4 0 2 2 5 1 0 0 1 1 2 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 5 1 0 2 2 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 . 2 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 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 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 F 0 0 131 0, 0.0 273,-0.0 0, 0.0 44,-0.0 0.000 360.0 360.0 360.0 109.1 12.7 33.2 18.3 2 5 A G - 0 0 35 1,-0.1 43,-0.1 43,-0.0 42,-0.1 -0.263 360.0-164.3 -62.0 143.5 15.4 35.5 17.1 3 6 A V + 0 0 63 2,-0.1 -1,-0.1 41,-0.1 41,-0.1 0.663 57.9 92.7-101.6 -23.5 16.2 35.5 13.4 4 7 A E S S- 0 0 65 1,-0.1 -2,-0.0 40,-0.1 180,-0.0 -0.426 80.8-109.5 -76.5 143.1 19.6 37.2 13.2 5 8 A P - 0 0 68 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.349 36.3-109.9 -60.4 159.8 22.7 35.2 13.3 6 9 A Y S S- 0 0 34 34,-0.2 37,-0.1 2,-0.0 39,-0.1 -0.734 72.3 -15.1 -88.5 144.4 24.8 35.6 16.6 7 10 A G S S- 0 0 41 -2,-0.4 17,-0.1 37,-0.1 15,-0.1 -0.138 92.1 -55.8 67.2-168.6 28.1 37.4 16.4 8 11 A Q - 0 0 27 15,-0.1 15,-0.4 13,-0.0 2,-0.1 -0.945 53.9-111.3-116.7 128.1 30.3 38.5 13.5 9 12 A P - 0 0 93 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.437 36.3-175.4 -61.8 135.1 31.6 36.0 10.9 10 13 A K E -A 21 0A 72 11,-2.3 11,-2.2 -2,-0.1 2,-0.4 -0.884 6.7-152.8-125.4 155.7 35.3 35.4 10.9 11 14 A Y E -A 20 0A 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.988 13.1-178.1-137.1 144.5 37.4 33.3 8.5 12 15 A L E -A 19 0A 61 7,-2.0 7,-2.8 -2,-0.4 2,-0.6 -0.993 32.3-119.4-133.2 147.7 40.7 31.3 8.6 13 16 A E E +A 18 0A 163 -2,-0.3 2,-0.5 5,-0.2 5,-0.3 -0.755 36.5 179.6 -83.9 117.1 42.3 29.5 5.7 14 17 A I E > -A 17 0A 17 3,-3.1 3,-2.0 -2,-0.6 76,-0.1 -0.989 64.8 -22.1-126.1 118.4 42.6 25.8 6.6 15 18 A A T 3 S- 0 0 86 -2,-0.5 -1,-0.1 1,-0.3 3,-0.1 0.818 129.4 -45.3 47.4 41.9 44.1 23.3 4.3 16 19 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.428 122.7 90.4 92.4 -0.9 43.5 25.4 1.3 17 20 A K E < S-A 14 0A 41 -3,-2.0 -3,-3.1 51,-0.1 2,-0.5 -0.964 74.9-117.1-132.8 142.8 39.9 26.4 2.1 18 21 A R E -A 13 0A 133 -2,-0.4 50,-3.0 -5,-0.3 2,-0.4 -0.656 29.8-162.6 -80.0 127.9 38.3 29.3 4.0 19 22 A M E -A 12 0A 7 -7,-2.8 -7,-2.0 -2,-0.5 2,-0.3 -0.931 6.7-143.6-112.7 137.8 36.4 28.2 7.0 20 23 A A E +A 11 0A 1 -2,-0.4 40,-2.8 40,-0.4 2,-0.3 -0.725 27.0 156.3-100.1 144.2 33.9 30.4 8.7 21 24 A Y E -AB 10 59A 23 -11,-2.2 -11,-2.3 -2,-0.3 2,-0.4 -0.992 37.2-121.9-160.0 164.6 33.2 30.7 12.4 22 25 A I E + B 0 58A 9 36,-2.4 36,-2.2 -2,-0.3 2,-0.3 -0.919 27.0 174.1-107.7 138.2 31.9 32.8 15.3 23 26 A D E + B 0 57A 30 -2,-0.4 2,-0.4 -15,-0.4 34,-0.2 -0.869 12.4 158.6-151.1 104.1 34.3 33.6 18.2 24 27 A E E + B 0 56A 63 32,-2.3 32,-3.0 -2,-0.3 2,-0.1 -0.996 36.9 15.0-134.7 137.7 32.9 36.1 20.9 25 28 A G S S- 0 0 60 -2,-0.4 2,-0.3 30,-0.2 30,-0.2 -0.267 73.5 -77.6 98.6 177.9 33.9 36.7 24.4 26 29 A K S S+ 0 0 187 28,-0.3 2,-0.2 29,-0.1 26,-0.1 -0.837 73.2 29.1-117.5 153.7 36.7 36.0 26.8 27 30 A G S S+ 0 0 55 -2,-0.3 27,-0.1 27,-0.2 2,-0.1 -0.660 93.3 5.5 112.6-161.3 37.7 33.0 28.8 28 31 A D S S- 0 0 80 -2,-0.2 27,-2.2 25,-0.1 2,-0.2 -0.387 84.6 -99.0 -65.5 143.8 37.6 29.2 28.6 29 32 A A E -c 55 0A 1 67,-0.8 72,-2.6 25,-0.2 2,-0.5 -0.417 29.4-168.9 -77.0 140.0 36.1 28.0 25.3 30 33 A I E -cd 56 101A 2 25,-3.1 27,-2.7 70,-0.2 2,-0.6 -0.983 20.1-162.8-120.9 110.6 32.4 26.9 24.9 31 34 A V E -cd 57 102A 0 70,-2.7 72,-2.9 -2,-0.5 2,-0.5 -0.899 8.9-164.3-112.6 118.5 32.4 25.3 21.5 32 35 A F E -cd 58 103A 0 25,-2.9 27,-0.7 -2,-0.6 2,-0.5 -0.858 7.8-169.5-105.1 122.2 29.0 24.8 19.7 33 36 A Q E -cd 59 104A 0 70,-2.7 72,-1.6 -2,-0.5 75,-0.2 -0.939 3.5-159.4-126.2 115.0 29.1 22.3 16.7 34 37 A H - 0 0 0 25,-0.5 2,-0.1 -2,-0.5 6,-0.1 -0.318 5.6-158.3 -73.6 168.7 26.2 21.9 14.3 35 38 A G > + 0 0 0 72,-0.2 3,-1.4 4,-0.1 -1,-0.1 -0.120 43.8 8.5-126.3-143.7 25.5 18.9 12.0 36 39 A N T 3 S- 0 0 3 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.780 121.9 -9.2 -97.0 136.8 23.5 18.3 8.8 37 40 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 28,-0.1 -0.543 116.2 82.8-105.1 52.3 22.2 20.4 7.0 38 41 A T < - 0 0 2 -3,-1.4 27,-0.3 26,-0.1 2,-0.3 -0.001 51.6-157.0-102.9-160.2 22.7 23.3 9.4 39 42 A S > - 0 0 10 25,-0.1 3,-2.2 -3,-0.1 4,-0.3 -0.885 55.6 -61.9-158.9-171.0 25.5 25.8 10.3 40 43 A S G > S+ 0 0 14 1,-0.3 3,-1.9 -2,-0.3 4,-0.2 0.754 121.0 80.9 -59.5 -18.8 26.4 28.0 13.3 41 44 A Y G > S+ 0 0 10 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.802 77.4 71.0 -52.6 -32.6 23.1 29.7 12.6 42 45 A L G < S+ 0 0 2 -3,-2.2 3,-0.3 1,-0.3 -1,-0.3 0.770 99.0 46.8 -56.6 -27.5 21.5 26.8 14.5 43 46 A W G X> S+ 0 0 0 -3,-1.9 4,-2.8 -4,-0.3 3,-1.8 0.334 76.9 109.4 -97.9 4.6 23.0 28.1 17.8 44 47 A R T <4 S+ 0 0 6 -3,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.754 85.5 38.8 -60.2 -33.9 22.0 31.8 17.4 45 48 A N T 34 S+ 0 0 31 -3,-0.3 -1,-0.3 -4,-0.2 236,-0.1 0.376 118.5 50.4 -96.4 0.3 19.3 31.7 20.2 46 49 A I T X4 S+ 0 0 1 -3,-1.8 3,-1.7 2,-0.1 4,-0.3 0.815 97.2 63.4 -98.7 -47.8 21.4 29.4 22.4 47 50 A M G >< S+ 0 0 0 -4,-2.8 3,-2.2 1,-0.3 4,-0.3 0.795 91.1 66.2 -50.9 -39.3 24.7 31.2 22.5 48 51 A P G > S+ 0 0 54 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.809 92.7 62.5 -57.9 -27.4 23.3 34.4 24.2 49 52 A H G < S+ 0 0 54 -3,-1.7 -2,-0.2 1,-0.2 -3,-0.1 0.714 100.6 53.4 -70.0 -16.0 22.6 32.4 27.3 50 53 A L G X S+ 0 0 0 -3,-2.2 3,-2.5 -4,-0.3 4,-0.5 0.359 74.8 134.8-101.7 5.8 26.4 31.7 27.7 51 54 A E T < S+ 0 0 120 -3,-1.3 4,-0.1 -4,-0.3 -26,-0.1 -0.323 77.8 13.6 -59.5 130.6 27.5 35.4 27.6 52 55 A G T 3 S+ 0 0 69 2,-0.4 -1,-0.3 -26,-0.1 3,-0.1 0.401 109.1 88.1 81.8 -7.5 30.1 36.0 30.3 53 56 A L S < S- 0 0 22 -3,-2.5 2,-0.3 1,-0.3 -2,-0.2 0.504 101.8 -44.9 -99.1 -7.3 30.5 32.3 30.9 54 57 A G S S- 0 0 4 -4,-0.5 2,-0.6 -27,-0.1 -2,-0.4 -0.980 75.9 -51.4 168.4-177.3 33.3 31.8 28.4 55 58 A R E - c 0 29A 39 -27,-2.2 -25,-3.1 -2,-0.3 2,-0.6 -0.844 56.2-142.9 -85.1 114.1 34.6 32.3 24.9 56 59 A L E +Bc 24 30A 2 -32,-3.0 -32,-2.3 -2,-0.6 2,-0.4 -0.773 24.2 177.7 -94.2 115.2 31.8 31.3 22.6 57 60 A V E +Bc 23 31A 0 -27,-2.7 -25,-2.9 -2,-0.6 2,-0.3 -0.969 10.8 172.0-121.8 134.5 32.9 29.6 19.4 58 61 A A E -Bc 22 32A 0 -36,-2.2 -36,-2.4 -2,-0.4 2,-0.3 -0.917 14.7-162.3-145.1 111.7 30.7 28.1 16.7 59 62 A C E -Bc 21 33A 0 -27,-0.7 2,-0.6 -2,-0.3 -25,-0.5 -0.730 16.7-130.9 -97.8 149.9 32.3 26.9 13.4 60 63 A D - 0 0 13 -40,-2.8 -40,-0.4 -2,-0.3 3,-0.1 -0.833 32.3-121.5 -95.4 120.2 30.7 26.2 10.1 61 64 A L > - 0 0 2 -2,-0.6 3,-2.4 1,-0.2 6,-0.3 -0.177 42.8 -79.4 -52.9 150.3 31.7 22.7 8.7 62 65 A I T 3 S+ 0 0 9 1,-0.3 -1,-0.2 21,-0.2 7,-0.1 -0.240 121.9 17.1 -53.7 139.9 33.5 22.6 5.4 63 66 A G T 3 S+ 0 0 0 5,-2.1 2,-0.3 1,-0.2 -1,-0.3 0.436 116.3 89.6 77.9 -1.8 31.0 22.9 2.6 64 67 A M S X S- 0 0 0 -3,-2.4 3,-2.3 4,-0.2 -1,-0.2 -0.813 84.5 -7.3-128.4 161.8 28.4 24.3 5.0 65 68 A G T 3 S- 0 0 15 -27,-0.3 -26,-0.1 -2,-0.3 -44,-0.0 -0.296 127.7 -26.0 53.5-134.6 27.4 27.7 6.3 66 69 A A T 3 S+ 0 0 46 2,-0.0 -1,-0.3 -46,-0.0 2,-0.1 0.299 109.5 114.0 -94.6 10.3 29.8 30.3 5.1 67 70 A S S < S- 0 0 8 -3,-2.3 -48,-0.2 -6,-0.3 -6,-0.1 -0.420 75.1 -91.0 -78.2 153.9 32.7 27.9 4.8 68 71 A D - 0 0 56 -50,-3.0 -5,-2.1 -2,-0.1 2,-0.3 -0.190 33.7-117.7 -61.1 154.2 34.1 27.2 1.3 69 72 A K - 0 0 42 -6,-0.1 2,-0.2 -7,-0.1 -51,-0.1 -0.703 29.9-115.5 -82.7 141.8 33.0 24.4 -1.0 70 73 A L - 0 0 5 -2,-0.3 3,-0.2 -53,-0.1 7,-0.1 -0.502 37.6-119.3 -70.4 149.3 35.5 21.6 -1.9 71 74 A S S S+ 0 0 83 1,-0.3 2,-0.1 -2,-0.2 3,-0.0 -0.992 90.8 25.2-148.2 141.9 36.5 21.4 -5.5 72 75 A P S S- 0 0 112 0, 0.0 -1,-0.3 0, 0.0 2,-0.3 0.576 90.8-162.6 -66.3 142.6 36.2 19.3 -7.5 73 76 A S + 0 0 28 -3,-0.2 124,-0.1 -2,-0.1 125,-0.1 -0.639 24.9 126.9 -95.2 151.5 33.3 17.9 -5.6 74 77 A G S > S- 0 0 5 -2,-0.3 3,-2.3 123,-0.1 0, 0.0 -0.968 70.9 -55.8-179.8-169.6 31.8 14.4 -5.9 75 78 A P T 3 S+ 0 0 85 0, 0.0 -2,-0.0 0, 0.0 83,-0.0 0.652 125.2 57.7 -66.7 -17.2 30.9 11.3 -4.1 76 79 A D T 3 S+ 0 0 110 3,-0.0 3,-0.4 2,-0.0 2,-0.2 0.424 94.4 86.5 -87.9 -2.7 34.3 10.8 -2.5 77 80 A R S < S+ 0 0 57 -3,-2.3 -4,-0.1 1,-0.2 127,-0.0 -0.646 77.9 28.1-101.9 159.3 34.3 14.2 -0.9 78 81 A Y S S+ 0 0 1 -2,-0.2 -1,-0.2 1,-0.1 -2,-0.0 0.747 74.9 159.1 65.9 27.3 32.9 15.4 2.5 79 82 A S > - 0 0 46 -3,-0.4 4,-2.7 1,-0.1 5,-0.3 -0.258 59.8 -99.1 -62.2 164.7 33.3 12.0 4.2 80 83 A Y H > S+ 0 0 9 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.937 125.5 52.7 -48.8 -48.2 33.4 12.0 8.0 81 84 A G H > S+ 0 0 23 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.891 109.9 46.4 -62.7 -41.4 37.2 11.8 7.8 82 85 A E H > S+ 0 0 29 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.920 111.9 51.0 -65.4 -44.1 37.5 14.8 5.6 83 86 A Q H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.935 112.1 48.7 -54.0 -47.4 35.1 16.8 7.7 84 87 A R H X S+ 0 0 71 -4,-3.0 4,-3.0 -5,-0.3 5,-0.4 0.919 105.9 56.7 -60.1 -46.1 37.2 15.9 10.7 85 88 A D H X S+ 0 0 107 -4,-2.3 4,-1.4 -5,-0.2 -1,-0.2 0.921 114.2 38.6 -52.2 -50.8 40.4 16.9 9.0 86 89 A F H X S+ 0 0 24 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.929 119.1 45.7 -66.9 -51.5 39.2 20.4 8.3 87 90 A L H X S+ 0 0 7 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.922 112.4 49.1 -63.4 -46.4 37.3 20.9 11.6 88 91 A F H X S+ 0 0 30 -4,-3.0 4,-2.1 -5,-0.2 -1,-0.2 0.881 111.4 51.2 -61.0 -36.7 40.1 19.6 13.9 89 92 A A H X S+ 0 0 40 -4,-1.4 4,-2.3 -5,-0.4 -1,-0.2 0.890 111.1 48.5 -65.2 -40.1 42.6 21.9 12.0 90 93 A L H X S+ 0 0 8 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.956 110.3 50.3 -66.1 -45.0 40.3 24.9 12.6 91 94 A W H <>S+ 0 0 1 -4,-2.9 5,-0.7 1,-0.2 4,-0.4 0.885 111.1 50.0 -61.1 -37.1 39.9 24.1 16.3 92 95 A D H ><5S+ 0 0 118 -4,-2.1 3,-1.5 1,-0.2 -1,-0.2 0.937 108.8 51.9 -64.5 -45.8 43.7 23.8 16.6 93 96 A A H 3<5S+ 0 0 56 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.785 102.9 61.0 -61.6 -26.1 44.2 27.2 14.9 94 97 A L T 3<5S- 0 0 10 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.498 98.4-135.4 -82.9 -11.1 41.8 28.8 17.3 95 98 A D T < 5 + 0 0 127 -3,-1.5 -3,-0.1 -4,-0.4 -2,-0.1 0.958 30.1 179.6 58.4 60.7 43.8 28.0 20.4 96 99 A L < - 0 0 8 -5,-0.7 -67,-0.8 1,-0.2 3,-0.3 0.636 25.1-140.8 -71.5 -18.9 40.9 26.9 22.5 97 100 A G - 0 0 25 1,-0.2 3,-0.2 -69,-0.1 -1,-0.2 -0.354 28.8 -66.6 85.5-167.4 42.8 26.0 25.6 98 101 A D S S+ 0 0 96 1,-0.2 -1,-0.2 -2,-0.1 -70,-0.1 0.159 114.0 64.4-119.5 17.8 42.5 23.2 28.1 99 102 A H + 0 0 98 -3,-0.3 2,-0.2 24,-0.1 24,-0.2 -0.262 69.4 164.1-134.3 47.5 39.1 23.8 29.8 100 103 A V E - e 0 123A 0 22,-2.7 24,-2.8 -3,-0.2 25,-1.2 -0.468 26.0-160.2 -76.7 136.8 36.8 23.3 26.9 101 104 A V E -de 30 125A 2 -72,-2.6 -70,-2.7 -2,-0.2 2,-0.4 -0.969 16.3-152.1-110.1 122.9 33.0 22.8 27.2 102 105 A L E -de 31 126A 0 23,-2.1 25,-3.2 -2,-0.5 2,-0.4 -0.770 10.6-165.9 -96.5 141.7 31.5 21.2 24.0 103 106 A V E -de 32 127A 0 -72,-2.9 -70,-2.7 -2,-0.4 2,-0.3 -0.979 25.0-174.2-129.2 108.8 27.9 21.8 23.0 104 107 A L E +de 33 128A 0 23,-2.5 25,-1.6 -2,-0.4 2,-0.3 -0.885 21.6 176.6-124.4 146.2 27.0 19.2 20.3 105 108 A H E > - e 0 129A 0 -72,-1.6 3,-1.9 -2,-0.3 4,-0.4 -1.000 57.6 -38.7-141.6 139.7 24.3 18.2 17.9 106 109 A D E >> S- e 0 131A 11 24,-1.4 3,-1.5 23,-0.8 4,-1.2 -0.132 131.0 -0.2 57.8-132.4 23.9 15.5 15.1 107 110 A W H 3> S+ 0 0 4 1,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.805 129.3 68.5 -61.7 -26.4 27.2 15.1 13.2 108 111 A G H <> S+ 0 0 0 -3,-1.9 4,-2.5 1,-0.2 -1,-0.3 0.821 97.3 53.4 -57.5 -32.2 28.6 17.8 15.4 109 112 A S H <> S+ 0 0 0 -3,-1.5 4,-3.0 -4,-0.4 5,-0.3 0.904 105.9 49.7 -72.1 -39.5 28.4 15.3 18.2 110 113 A A H X S+ 0 0 0 -4,-1.2 4,-2.3 2,-0.2 5,-0.2 0.959 115.9 44.1 -59.2 -47.8 30.3 12.6 16.3 111 114 A L H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.933 118.2 43.8 -63.6 -45.3 33.0 15.1 15.5 112 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-0.529 50.2-108.2-110.2 161.0 23.5 13.0 19.0 132 135 A I + 0 0 2 -26,-0.7 115,-0.1 -2,-0.2 -1,-0.0 -0.845 52.7 149.1 -93.1 108.3 25.2 10.1 17.4 133 136 A V + 0 0 3 -2,-0.8 -1,-0.1 1,-0.4 96,-0.1 0.520 58.3 12.8-122.0 -12.5 26.1 7.9 20.4 134 137 A T S S- 0 0 4 76,-0.1 -1,-0.4 92,-0.0 89,-0.1 -0.977 86.2 -83.3-162.0 152.1 25.9 4.3 19.1 135 138 A P - 0 0 24 0, 0.0 2,-0.2 0, 0.0 76,-0.2 -0.391 57.3-148.7 -58.3 145.7 25.8 2.2 16.0 136 139 A M B -h 211 0B 9 74,-2.8 76,-2.6 -2,-0.0 77,-0.5 -0.665 18.0-147.0-117.5 164.7 22.1 2.0 14.8 137 140 A T >> - 0 0 61 74,-0.2 3,-1.4 -2,-0.2 4,-0.6 -0.796 42.1-102.3-116.3 166.1 19.6 -0.1 13.1 138 141 A W G >4 S+ 0 0 53 -2,-0.3 3,-1.1 1,-0.3 8,-0.0 0.855 121.0 66.3 -57.7 -29.5 16.8 1.1 10.9 139 142 A A G 34 S+ 0 0 27 1,-0.3 -1,-0.3 252,-0.0 7,-0.0 0.778 98.4 52.8 -60.7 -29.4 14.5 0.4 13.9 140 143 A D G <4 S+ 0 0 18 -3,-1.4 -1,-0.3 2,-0.1 -2,-0.2 0.617 95.1 88.9 -75.4 -19.0 16.3 3.1 15.8 141 144 A W S << S- 0 0 11 -3,-1.1 5,-0.1 -4,-0.6 105,-0.1 -0.600 96.3 -91.3 -85.1 143.4 15.6 5.6 13.1 142 145 A P > - 0 0 25 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.307 32.8-134.9 -54.9 128.8 12.5 7.7 13.0 143 146 A P G > S+ 0 0 48 0, 0.0 3,-1.2 0, 0.0 4,-0.4 0.835 98.8 64.2 -52.1 -38.4 9.8 5.8 11.0 144 147 A A G 3 S+ 0 0 98 1,-0.3 4,-0.2 2,-0.1 3,-0.1 0.715 112.0 33.5 -62.0 -25.3 8.8 8.9 9.0 145 148 A V G <> S+ 0 0 40 -3,-1.8 4,-2.3 2,-0.1 -1,-0.3 0.222 82.1 104.5-123.0 17.1 12.2 9.2 7.3 146 149 A R H <> S+ 0 0 22 -3,-1.2 4,-2.3 -4,-0.5 5,-0.2 0.938 87.2 46.5 -58.7 -50.4 13.4 5.6 6.9 147 150 A G H > S+ 0 0 46 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.941 111.8 50.0 -61.0 -44.7 12.7 5.6 3.2 148 151 A V H > S+ 0 0 33 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.933 112.5 46.3 -59.1 -47.3 14.2 9.0 2.6 149 152 A F H X S+ 0 0 10 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.884 110.8 51.7 -67.9 -35.4 17.4 8.1 4.3 150 153 A Q H < S+ 0 0 90 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.899 108.9 54.0 -61.1 -38.8 17.6 4.8 2.5 151 154 A G H >< S+ 0 0 15 -4,-2.3 3,-0.8 1,-0.2 6,-0.4 0.914 105.8 50.4 -60.3 -45.9 17.2 6.8 -0.7 152 155 A F H 3< S+ 0 0 0 -4,-2.4 2,-1.2 1,-0.3 5,-0.2 0.910 105.1 59.9 -58.3 -37.9 20.1 9.0 0.2 153 156 A R T 3< S+ 0 0 52 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.1 -0.302 106.4 53.5 -87.8 50.1 22.1 5.9 0.8 154 157 A S S X S- 0 0 41 -2,-1.2 3,-2.4 -3,-0.8 4,-0.3 -0.937 108.9 -77.9-163.0 175.9 21.6 4.6 -2.8 155 158 A P T > S+ 0 0 115 0, 0.0 3,-0.6 0, 0.0 -3,-0.1 0.685 122.9 69.5 -62.4 -18.9 22.1 6.0 -6.3 156 159 A Q T 3> S+ 0 0 128 -5,-0.3 4,-2.2 1,-0.2 5,-0.1 0.607 78.6 83.8 -68.4 -14.8 18.9 8.0 -5.9 157 160 A G H <> S+ 0 0 0 -3,-2.4 4,-2.6 -6,-0.4 5,-0.5 0.873 81.2 58.4 -59.9 -39.7 20.8 10.2 -3.4 158 161 A E H <>>S+ 0 0 47 -3,-0.6 4,-2.3 -4,-0.3 5,-1.0 0.967 111.0 39.0 -58.2 -55.6 22.4 12.4 -6.0 159 162 A P H >>S+ 0 0 39 0, 0.0 5,-2.5 0, 0.0 4,-0.9 0.933 115.8 55.3 -62.5 -39.8 19.2 13.6 -7.6 160 163 A M H <5S+ 0 0 23 -4,-2.2 6,-2.6 3,-0.2 -2,-0.2 0.910 124.7 19.8 -53.0 -50.5 17.5 13.8 -4.1 161 164 A A H X5S+ 0 0 0 -4,-2.6 4,-0.8 4,-0.3 -3,-0.2 0.896 130.2 41.5 -87.3 -53.5 20.1 16.1 -2.6 162 165 A L H <5S+ 0 0 19 -4,-2.3 34,-2.3 -5,-0.5 -2,-0.1 0.898 130.2 23.1 -69.7 -44.1 21.9 17.7 -5.5 163 166 A E T <> + 0 0 36 -6,-2.6 4,-2.3 1,-0.2 5,-2.1 0.797 65.7 58.1 -63.2 -32.7 15.5 17.2 -0.1 167 170 A F H 4>S+ 0 0 10 3,-0.2 5,-2.1 1,-0.2 -1,-0.2 0.950 116.8 34.3 -65.2 -44.5 17.7 17.4 3.1 168 171 A V H 45S+ 0 0 0 -3,-0.4 -2,-0.2 3,-0.2 -1,-0.2 0.917 126.1 39.2 -70.5 -47.7 17.2 21.2 3.4 169 172 A E H <5S+ 0 0 50 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.786 133.8 12.6 -79.3 -29.9 13.7 21.4 2.0 170 173 A R T X5S+ 0 0 173 -4,-2.3 4,-1.9 -5,-0.3 -3,-0.2 0.750 123.8 46.6-116.3 -53.6 12.1 18.4 3.6 171 174 A V H >44 S+ 0 0 52 0, 0.0 3,-1.4 0, 0.0 -1,-0.2 0.859 110.7 63.2 -65.6 -27.0 11.4 21.4 8.5 174 177 A G H 3< S+ 0 0 63 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.1 0.662 103.6 48.5 -68.9 -16.5 10.0 17.9 9.0 175 178 A A T << S+ 0 0 13 -3,-1.5 96,-1.9 -4,-0.8 95,-1.6 0.000 95.5 82.6-120.0 31.0 12.0 17.6 12.3 176 179 A I < - 0 0 11 -3,-1.4 4,-0.1 94,-0.2 96,-0.1 -0.993 65.7-151.6-126.1 131.3 11.0 21.0 13.8 177 180 A L S S+ 0 0 99 -2,-0.4 -1,-0.1 94,-0.1 98,-0.1 0.921 80.6 55.1 -71.5 -45.0 7.7 21.2 15.6 178 181 A R S S- 0 0 53 96,-0.1 2,-0.6 1,-0.1 -2,-0.1 -0.304 94.7-106.5 -77.0 170.3 7.1 24.9 14.9 179 182 A Q - 0 0 90 -2,-0.1 2,-0.1 0, 0.0 -2,-0.1 -0.885 34.4-129.2 -96.7 121.7 7.1 26.4 11.4 180 183 A L - 0 0 30 -2,-0.6 -4,-0.0 1,-0.1 94,-0.0 -0.402 25.9-108.9 -60.5 150.3 10.2 28.4 10.8 181 184 A S > - 0 0 47 1,-0.1 4,-2.7 -2,-0.1 5,-0.2 -0.298 30.4-108.7 -71.7 159.7 9.7 32.0 9.5 182 185 A D H > S+ 0 0 127 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.904 120.8 54.3 -54.0 -44.3 10.7 32.6 5.8 183 186 A E H > S+ 0 0 58 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.894 109.4 46.8 -58.7 -45.9 13.7 34.6 7.0 184 187 A E H > S+ 0 0 4 2,-0.2 4,-1.7 1,-0.2 3,-0.3 0.958 112.9 48.9 -63.4 -46.6 14.9 31.7 9.2 185 188 A M H X S+ 0 0 16 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.904 107.1 56.0 -58.1 -37.6 14.5 29.2 6.4 186 189 A N H X S+ 0 0 83 -4,-2.7 4,-1.3 -5,-0.2 -1,-0.2 0.840 102.4 55.2 -70.4 -27.6 16.3 31.4 4.0 187 190 A H H < S+ 0 0 57 -4,-1.5 -1,-0.2 -3,-0.3 3,-0.2 0.918 110.8 46.5 -65.6 -42.3 19.3 31.5 6.3 188 191 A Y H < S+ 0 0 4 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.837 113.0 49.3 -66.6 -32.7 19.3 27.6 6.3 189 192 A R H >< S+ 0 0 71 -4,-2.1 3,-2.4 1,-0.2 4,-0.3 0.733 88.4 89.4 -73.0 -27.0 18.9 27.6 2.5 190 193 A R G >< S+ 0 0 177 -4,-1.3 3,-1.0 1,-0.3 4,-0.2 0.826 85.9 46.3 -48.1 -47.3 21.7 30.1 1.9 191 194 A P G 3 S+ 0 0 20 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 0.665 118.6 43.6 -69.6 -9.4 24.7 27.7 1.6 192 195 A F G < S+ 0 0 0 -3,-2.4 -2,-0.2 -4,-0.1 7,-0.1 0.134 70.7 115.0-126.2 15.3 22.7 25.4 -0.8 193 196 A V < + 0 0 98 -3,-1.0 2,-0.5 -4,-0.3 -1,-0.1 0.801 64.2 77.7 -60.5 -34.9 21.0 27.8 -3.2 194 197 A N S S- 0 0 94 -4,-0.2 5,-0.2 -3,-0.1 4,-0.1 -0.703 82.6-131.5 -80.0 121.7 23.0 26.4 -6.2 195 198 A G S S+ 0 0 53 -2,-0.5 2,-0.3 3,-0.1 3,-0.3 -0.386 72.1 36.4 -59.1 152.8 21.8 23.0 -7.5 196 199 A G S > S- 0 0 27 -34,-2.3 3,-2.3 1,-0.2 4,-0.2 -0.730 117.9 -4.9 105.4-150.6 24.5 20.6 -8.0 197 200 A E G > S+ 0 0 63 -2,-0.3 3,-2.2 1,-0.3 -1,-0.2 0.686 112.2 78.4 -65.3 -17.9 27.7 19.9 -6.0 198 201 A D G 3 S+ 0 0 45 1,-0.3 -1,-0.3 -3,-0.3 4,-0.1 0.782 96.6 51.2 -56.8 -25.1 27.2 22.8 -3.5 199 202 A R G X> S+ 0 0 27 -3,-2.3 3,-1.4 -5,-0.2 4,-0.5 0.439 79.0 106.0 -89.1 -0.3 24.6 20.4 -1.9 200 203 A R H X> S+ 0 0 6 -3,-2.2 4,-2.8 1,-0.3 3,-1.6 0.799 71.0 58.8 -53.0 -43.7 27.1 17.4 -1.7 201 204 A P H 3> S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.852 99.9 58.3 -56.8 -31.7 27.7 17.7 2.1 202 205 A T H <4 S+ 0 0 0 -3,-1.4 -2,-0.2 1,-0.2 -3,-0.1 0.668 114.5 37.3 -70.1 -18.6 24.0 17.2 2.7 203 206 A L H X S+ 0 0 0 -4,-2.2 3,-1.9 -5,-0.2 4,-0.5 0.944 105.1 43.7 -58.0 -53.3 26.5 13.1 5.7 206 209 A P H >4 S+ 0 0 1 0, 0.0 3,-1.0 0, 0.0 -1,-0.2 0.831 107.8 60.5 -64.4 -29.1 23.6 10.6 5.6 207 210 A R H 3< S+ 0 0 61 -4,-1.4 -2,-0.2 1,-0.2 -3,-0.1 0.637 103.3 53.3 -67.4 -14.1 25.8 8.2 3.7 208 211 A N H << S+ 0 0 15 -3,-1.9 -1,-0.2 -4,-0.7 -3,-0.1 0.528 78.4 120.1 -93.8 -9.8 28.2 8.2 6.8 209 212 A L S << S- 0 0 3 -3,-1.0 2,-1.3 -4,-0.5 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