==== 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 29-NOV-06 2O2I . 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 . 293 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11119.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 204 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 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 . 2 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 . 16 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 28.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.0 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 2 0 1 2 1 1 0 0 1 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 3 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 PARALLEL BRIDGES PER LADDER . 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 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 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 0 120 0, 0.0 273,-0.0 0, 0.0 44,-0.0 0.000 360.0 360.0 360.0 97.6 31.0 -1.1 17.4 2 5 A G - 0 0 37 1,-0.1 43,-0.1 2,-0.0 42,-0.1 -0.293 360.0-158.3 -59.3 144.4 28.4 -3.5 16.2 3 6 A V + 0 0 41 2,-0.1 -1,-0.1 41,-0.1 41,-0.1 0.628 61.0 87.1-103.2 -21.6 27.6 -3.3 12.6 4 7 A E S S- 0 0 117 1,-0.1 -2,-0.0 40,-0.1 180,-0.0 -0.561 84.3-102.1 -83.7 152.3 24.1 -4.8 12.4 5 8 A P - 0 0 39 0, 0.0 -1,-0.1 0, 0.0 36,-0.1 -0.237 30.0-120.3 -62.0 155.8 20.9 -2.9 12.9 6 9 A Y S S+ 0 0 49 34,-0.2 2,-0.3 1,-0.1 -2,-0.1 0.842 88.0 2.2 -72.9 -36.9 19.2 -3.3 16.3 7 10 A G S S- 0 0 9 17,-0.0 -1,-0.1 3,-0.0 17,-0.1 -0.920 82.1 -95.8-138.7 173.1 16.0 -4.7 15.0 8 11 A Q - 0 0 134 -2,-0.3 15,-0.3 1,-0.1 13,-0.1 -0.642 54.5 -92.3 -88.8 148.5 14.5 -5.6 11.7 9 12 A P - 0 0 57 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.319 35.6-167.2 -68.2 140.3 12.3 -3.0 10.1 10 13 A K E -A 21 0A 75 11,-2.6 11,-2.2 -3,-0.0 2,-0.4 -0.845 14.0-146.8-115.0 157.0 8.6 -2.8 10.6 11 14 A Y E -A 20 0A 104 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.980 18.6-178.7-134.7 141.6 6.3 -0.6 8.4 12 15 A L E -A 19 0A 60 7,-2.0 7,-3.0 -2,-0.4 2,-0.6 -0.995 31.1-122.3-131.5 142.2 3.2 1.5 8.6 13 16 A E E -A 18 0A 143 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.726 35.3-179.8 -79.2 119.3 1.5 3.4 5.7 14 17 A I E > -A 17 0A 12 3,-3.2 3,-2.0 -2,-0.6 76,-0.1 -0.988 62.9 -25.9-126.8 117.7 1.2 7.0 6.7 15 18 A A T 3 S- 0 0 84 -2,-0.5 -1,-0.1 1,-0.3 3,-0.1 0.784 128.8 -42.2 51.9 40.3 -0.3 9.6 4.5 16 19 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.445 122.8 92.4 92.0 3.3 0.3 7.7 1.3 17 20 A K E < S-A 14 0A 34 -3,-2.0 -3,-3.2 -5,-0.0 2,-0.5 -0.988 72.2-124.9-132.9 139.9 3.9 6.6 2.2 18 21 A R E -A 13 0A 124 -2,-0.4 50,-3.1 -5,-0.2 2,-0.4 -0.660 30.2-163.3 -82.4 127.1 5.3 3.5 3.8 19 22 A M E -A 12 0A 0 -7,-3.0 -7,-2.0 -2,-0.5 2,-0.3 -0.908 6.8-141.5-115.3 141.7 7.5 4.5 6.8 20 23 A A E +A 11 0A 0 -2,-0.4 40,-2.9 40,-0.3 2,-0.3 -0.739 26.2 160.8-100.6 144.6 10.0 2.2 8.5 21 24 A Y E -AB 10 59A 26 -11,-2.2 -11,-2.6 -2,-0.3 2,-0.4 -0.985 35.2-123.6-155.7 162.2 10.7 1.8 12.2 22 25 A I E + B 0 58A 5 36,-2.4 36,-2.3 -2,-0.3 2,-0.3 -0.890 28.4 174.6-104.7 137.8 12.3 -0.4 14.9 23 26 A D E + B 0 57A 30 -2,-0.4 2,-0.4 -15,-0.3 34,-0.2 -0.883 9.6 159.2-149.0 109.3 10.0 -1.4 17.8 24 27 A E E + B 0 56A 65 32,-2.3 32,-3.1 -2,-0.3 2,-0.1 -0.999 39.0 10.0-135.7 140.8 11.3 -3.8 20.3 25 28 A G S S- 0 0 55 -2,-0.4 2,-0.3 30,-0.2 30,-0.2 -0.272 71.6 -83.6 91.6-179.5 10.4 -4.6 23.9 26 29 A K + 0 0 165 28,-0.4 2,-0.3 29,-0.1 26,-0.1 -0.938 69.0 40.4-133.0 151.2 7.6 -3.7 26.3 27 30 A G S S+ 0 0 55 -2,-0.3 27,-0.1 27,-0.2 28,-0.1 -0.773 93.8 2.4 118.3-159.1 6.6 -1.0 28.6 28 31 A D S S- 0 0 67 -2,-0.3 27,-2.0 25,-0.2 2,-0.2 -0.324 86.4 -98.2 -66.6 147.6 6.7 2.8 28.6 29 32 A A E -c 55 0A 0 67,-0.7 72,-2.3 25,-0.2 2,-0.5 -0.440 30.2-171.2 -80.5 137.7 8.1 4.1 25.3 30 33 A I E -cd 56 101A 0 25,-2.9 27,-2.5 70,-0.2 2,-0.5 -0.984 19.3-165.0-120.6 110.9 11.8 5.2 24.8 31 34 A V E -cd 57 102A 0 70,-2.7 72,-2.8 -2,-0.5 2,-0.5 -0.908 6.9-163.0-114.4 117.7 11.8 6.8 21.4 32 35 A F E -cd 58 103A 0 25,-2.9 27,-0.7 -2,-0.5 2,-0.5 -0.864 7.1-166.5-102.0 125.1 15.1 7.5 19.6 33 36 A Q E - d 0 104A 0 70,-2.8 72,-1.8 -2,-0.5 75,-0.1 -0.932 1.6-161.4-127.4 119.1 15.1 10.0 16.7 34 37 A H - 0 0 0 -2,-0.5 2,-0.1 25,-0.5 6,-0.1 -0.249 6.7-161.5 -77.4 168.3 17.9 10.4 14.2 35 38 A G > + 0 0 0 72,-0.2 3,-1.7 4,-0.1 -1,-0.1 -0.223 42.4 12.4-124.6-140.4 18.5 13.4 12.0 36 39 A N T 3 S- 0 0 2 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.682 121.5 -9.8 -94.0 137.4 20.5 14.2 8.8 37 40 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 28,-0.1 -0.523 117.5 79.1-103.8 48.4 21.8 12.1 6.9 38 41 A T < - 0 0 3 -3,-1.7 27,-0.3 26,-0.1 2,-0.3 -0.048 53.2-155.5-104.6-159.3 21.3 9.1 9.2 39 42 A S > - 0 0 9 25,-0.1 3,-2.2 -3,-0.1 4,-0.2 -0.879 55.1 -59.3-158.6-168.2 18.5 6.7 10.1 40 43 A S G > S+ 0 0 13 1,-0.3 3,-2.0 -2,-0.3 4,-0.2 0.732 121.1 79.5 -57.8 -23.9 17.5 4.5 13.0 41 44 A Y G > S+ 0 0 9 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.791 77.1 71.8 -51.3 -31.0 20.8 2.7 12.3 42 45 A L G < S+ 0 0 2 -3,-2.2 3,-0.3 1,-0.3 -1,-0.3 0.793 98.4 47.5 -57.2 -27.2 22.5 5.5 14.2 43 46 A W G X> S+ 0 0 0 -3,-2.0 4,-2.6 -4,-0.2 3,-1.7 0.337 77.2 109.0 -97.6 4.3 21.1 4.1 17.5 44 47 A R T <4 S+ 0 0 5 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.766 84.0 39.4 -58.1 -32.2 22.0 0.5 16.9 45 48 A N T 34 S+ 0 0 30 -3,-0.3 -1,-0.3 -4,-0.2 236,-0.1 0.408 118.5 49.7 -97.8 -0.7 24.8 0.4 19.6 46 49 A I T X4 S+ 0 0 0 -3,-1.7 3,-1.8 2,-0.1 4,-0.3 0.797 96.0 65.1-102.0 -46.8 22.8 2.5 22.1 47 50 A M G >< S+ 0 0 0 -4,-2.6 3,-2.3 1,-0.3 4,-0.2 0.826 90.3 67.0 -49.1 -37.7 19.4 0.9 22.2 48 51 A P G > S+ 0 0 50 0, 0.0 3,-1.6 0, 0.0 -1,-0.3 0.819 92.3 62.7 -55.2 -28.9 20.8 -2.4 23.7 49 52 A H G < S+ 0 0 68 -3,-1.8 -2,-0.2 1,-0.3 -3,-0.1 0.632 100.2 54.2 -71.4 -13.5 21.6 -0.4 26.9 50 53 A L G X S+ 0 0 0 -3,-2.3 3,-2.2 -4,-0.3 4,-0.5 0.364 75.6 134.3-102.0 7.3 17.9 0.3 27.3 51 54 A E T < S+ 0 0 107 -3,-1.6 4,-0.1 1,-0.3 -26,-0.1 -0.230 75.6 15.8 -58.9 139.5 16.7 -3.3 27.2 52 55 A G T 3 S+ 0 0 83 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.436 106.5 89.0 74.7 -1.1 14.3 -4.1 29.9 53 56 A L S < S- 0 0 27 -3,-2.2 2,-0.3 1,-0.3 -25,-0.2 0.590 100.4 -52.7-102.1 -5.0 13.6 -0.4 30.6 54 57 A G S S- 0 0 3 -4,-0.5 2,-0.6 -27,-0.1 -28,-0.4 -0.986 75.3 -43.1 164.0-172.4 10.8 0.1 28.1 55 58 A R E - c 0 29A 40 -27,-2.0 -25,-2.9 -2,-0.3 2,-0.6 -0.796 56.8-144.9 -87.6 116.6 9.5 -0.3 24.6 56 59 A L E +Bc 24 30A 2 -32,-3.1 -32,-2.3 -2,-0.6 2,-0.4 -0.784 22.2 178.1 -95.1 118.0 12.3 0.9 22.3 57 60 A V E +Bc 23 31A 0 -27,-2.5 -25,-2.9 -2,-0.6 2,-0.4 -0.966 11.7 173.4-124.2 133.6 11.2 2.7 19.2 58 61 A A E -Bc 22 32A 0 -36,-2.3 -36,-2.4 -2,-0.4 2,-0.3 -0.909 15.9-160.8-143.1 109.9 13.4 4.3 16.5 59 62 A C E -B 21 0A 0 -27,-0.7 2,-0.6 -2,-0.4 -25,-0.5 -0.665 16.2-130.8 -91.0 146.8 11.7 5.7 13.3 60 63 A D - 0 0 9 -40,-2.9 -40,-0.3 -2,-0.3 3,-0.1 -0.818 31.6-122.5 -93.0 118.8 13.2 6.4 9.9 61 64 A L > - 0 0 0 -2,-0.6 3,-2.4 1,-0.1 6,-0.3 -0.240 44.0 -77.7 -54.1 150.9 12.3 9.9 8.7 62 65 A I T 3 S+ 0 0 0 1,-0.3 7,-0.2 21,-0.2 -1,-0.1 -0.265 121.6 16.1 -55.0 140.0 10.4 10.2 5.4 63 66 A G T 3 S+ 0 0 0 5,-2.4 2,-0.3 1,-0.2 -1,-0.3 0.477 115.6 92.2 73.6 -1.0 12.9 9.8 2.5 64 67 A M S X S- 0 0 0 -3,-2.4 3,-2.3 4,-0.2 -1,-0.2 -0.842 83.7 -9.2-125.8 163.1 15.5 8.4 4.8 65 68 A G T 3 S- 0 0 12 -27,-0.3 -26,-0.1 -2,-0.3 -6,-0.0 -0.284 128.5 -25.9 50.1-127.6 16.6 4.9 6.0 66 69 A A T 3 S+ 0 0 42 2,-0.0 -1,-0.3 -46,-0.0 2,-0.1 0.255 110.5 113.7 -98.1 6.3 14.0 2.3 4.9 67 70 A S S < S- 0 0 7 -3,-2.3 -48,-0.2 -6,-0.3 -6,-0.1 -0.477 75.9 -93.2 -73.1 153.4 11.1 4.9 4.7 68 71 A D - 0 0 52 -50,-3.1 -5,-2.4 -2,-0.1 2,-0.3 -0.233 34.0-116.1 -65.0 157.8 9.7 5.7 1.2 69 72 A K - 0 0 45 -6,-0.2 2,-0.2 -7,-0.2 -51,-0.1 -0.642 29.1-115.9 -84.9 145.3 10.8 8.6 -0.9 70 73 A L - 0 0 4 -2,-0.3 3,-0.2 -53,-0.1 -1,-0.1 -0.493 40.7-120.4 -71.7 149.0 8.3 11.4 -1.6 71 74 A S S S+ 0 0 84 1,-0.3 2,-0.1 -2,-0.2 3,-0.0 -0.985 90.3 28.1-152.2 141.8 7.4 11.7 -5.3 72 75 A P S S- 0 0 113 0, 0.0 -1,-0.3 0, 0.0 2,-0.3 0.596 91.5-163.0 -70.1 142.5 7.6 13.7 -7.3 73 76 A S + 0 0 27 -3,-0.2 124,-0.1 -2,-0.1 125,-0.1 -0.628 25.4 126.6 -94.3 155.3 10.6 15.0 -5.4 74 77 A G S > S- 0 0 9 -2,-0.3 3,-2.0 123,-0.1 0, 0.0 -0.961 70.7 -54.8 175.9-172.4 12.1 18.5 -5.7 75 78 A P T 3 S+ 0 0 92 0, 0.0 -2,-0.0 0, 0.0 83,-0.0 0.651 125.8 57.0 -63.2 -17.8 13.2 21.6 -3.8 76 79 A D T 3 S+ 0 0 89 3,-0.0 3,-0.4 2,-0.0 2,-0.2 0.404 95.2 87.2 -88.5 -2.6 9.7 22.2 -2.3 77 80 A R S < S+ 0 0 66 -3,-2.0 -4,-0.1 1,-0.2 127,-0.0 -0.645 77.8 26.9-103.5 154.5 9.8 18.7 -0.7 78 81 A Y S S+ 0 0 0 -2,-0.2 -1,-0.2 1,-0.2 -2,-0.0 0.716 74.0 160.5 69.2 24.9 11.1 17.5 2.7 79 82 A S > - 0 0 46 -3,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.261 59.2 -99.9 -55.8 164.7 10.8 20.8 4.5 80 83 A Y H > S+ 0 0 9 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.911 125.7 53.8 -50.6 -47.3 10.8 20.7 8.3 81 84 A G H > S+ 0 0 19 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.868 109.6 44.9 -62.6 -41.9 7.1 21.0 8.2 82 85 A E H > S+ 0 0 33 2,-0.2 4,-2.0 -3,-0.2 -1,-0.2 0.910 112.4 51.5 -70.2 -42.8 6.6 18.1 5.8 83 86 A Q H X S+ 0 0 1 -4,-2.7 4,-2.7 2,-0.2 -21,-0.2 0.941 112.1 49.5 -55.1 -43.1 9.0 15.9 7.9 84 87 A R H X S+ 0 0 77 -4,-3.0 4,-2.7 -5,-0.2 5,-0.4 0.917 106.1 53.9 -62.8 -45.2 7.0 16.8 10.9 85 88 A D H X S+ 0 0 96 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.920 114.6 41.5 -58.0 -43.5 3.7 15.9 9.3 86 89 A F H X S+ 0 0 17 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.941 118.3 44.0 -70.5 -49.1 4.9 12.5 8.5 87 90 A L H X S+ 0 0 1 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.923 112.4 51.0 -64.8 -44.6 6.8 11.7 11.8 88 91 A F H X S+ 0 0 30 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.873 110.9 49.6 -61.9 -35.8 4.1 13.1 14.1 89 92 A A H X S+ 0 0 41 -4,-1.3 4,-2.3 -5,-0.4 -1,-0.2 0.874 110.9 50.2 -69.8 -40.6 1.5 10.9 12.3 90 93 A L H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.946 110.2 48.9 -58.8 -47.6 3.7 7.9 12.6 91 94 A W H <>S+ 0 0 0 -4,-2.9 5,-0.7 1,-0.2 4,-0.3 0.839 111.1 51.2 -61.0 -40.1 4.3 8.5 16.3 92 95 A D H ><5S+ 0 0 110 -4,-1.8 3,-1.5 -5,-0.2 -1,-0.2 0.927 109.2 50.6 -59.2 -49.2 0.5 8.9 16.7 93 96 A A H 3<5S+ 0 0 43 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.820 100.8 63.8 -58.9 -30.6 -0.1 5.6 14.9 94 97 A L T 3<5S- 0 0 8 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.535 98.4-133.5 -78.0 -5.4 2.4 3.7 17.1 95 98 A D T < 5 + 0 0 135 -3,-1.5 -3,-0.1 -4,-0.3 -2,-0.1 0.965 34.1 176.2 54.6 59.7 0.3 4.2 20.3 96 99 A L < - 0 0 8 -5,-0.7 -67,-0.7 1,-0.2 3,-0.4 0.630 27.4-141.5 -73.9 -19.3 3.4 5.3 22.3 97 100 A G - 0 0 33 1,-0.2 3,-0.2 -69,-0.1 -1,-0.2 -0.370 28.5 -67.8 79.7-167.5 1.5 6.1 25.5 98 101 A D S S+ 0 0 91 1,-0.2 -1,-0.2 -2,-0.1 -70,-0.1 0.119 112.1 68.7-123.0 20.9 2.0 8.8 27.9 99 102 A H + 0 0 96 -3,-0.4 2,-0.3 24,-0.1 24,-0.2 -0.322 67.9 164.2-130.2 47.4 5.3 8.1 29.7 100 103 A V E - e 0 123A 0 22,-2.7 24,-3.0 -3,-0.2 25,-1.2 -0.497 27.0-161.0 -77.7 132.3 7.6 8.8 26.8 101 104 A V E -de 30 125A 0 -72,-2.3 -70,-2.7 -2,-0.3 2,-0.4 -0.966 17.2-151.7-102.6 124.5 11.4 9.3 27.1 102 105 A L E -de 31 126A 1 23,-2.2 25,-2.9 -2,-0.5 2,-0.5 -0.759 11.0-166.9 -97.1 141.3 12.7 11.0 24.0 103 106 A V E -de 32 127A 0 -72,-2.8 -70,-2.8 -2,-0.4 2,-0.3 -0.976 24.9-175.8-130.3 112.6 16.3 10.4 23.0 104 107 A L E +de 33 128A 0 23,-2.8 25,-1.7 -2,-0.5 2,-0.3 -0.859 21.5 178.0-127.8 144.8 17.2 13.0 20.3 105 108 A H E > - e 0 129A 0 -72,-1.8 3,-2.0 -2,-0.3 4,-0.5 -1.000 57.9 -35.0-136.5 144.4 20.0 14.1 17.9 106 109 A D E >> S- e 0 131A 12 24,-1.6 3,-1.5 23,-0.8 4,-1.2 -0.140 131.8 -3.0 55.6-137.6 20.4 16.9 15.2 107 110 A W H 3> S+ 0 0 4 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.766 129.4 69.7 -59.7 -24.5 17.0 17.4 13.4 108 111 A G H <> S+ 0 0 0 -3,-2.0 4,-2.3 1,-0.2 -1,-0.3 0.838 97.7 52.4 -59.5 -28.9 15.6 14.6 15.4 109 112 A S H <> S+ 0 0 0 -3,-1.5 4,-3.3 -4,-0.5 5,-0.3 0.907 106.6 49.5 -74.5 -42.0 15.9 17.0 18.3 110 113 A A H X S+ 0 0 0 -4,-1.2 4,-2.1 1,-0.2 5,-0.2 0.970 116.7 43.9 -58.3 -47.0 14.0 19.9 16.6 111 114 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.924 118.1 43.5 -62.2 -47.5 11.2 17.4 15.8 112 115 A G H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.878 112.8 50.3 -71.8 -36.6 11.2 15.8 19.2 113 116 A F H X S+ 0 0 0 -4,-3.3 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17.7 133 136 A V + 0 0 3 -2,-0.8 -1,-0.2 1,-0.4 96,-0.1 0.472 59.0 12.2-123.6 -9.0 18.4 24.3 20.8 134 137 A T S S- 0 0 5 76,-0.1 -1,-0.4 92,-0.0 89,-0.1 -0.974 86.7 -82.0-165.9 152.9 18.5 28.0 19.7 135 138 A P - 0 0 25 0, 0.0 2,-0.2 0, 0.0 76,-0.2 -0.381 55.3-149.2 -64.2 147.6 18.7 30.1 16.5 136 139 A M B -h 211 0B 8 74,-2.8 76,-2.7 -2,-0.0 77,-0.5 -0.652 19.8-151.3-118.9 164.4 22.3 30.3 15.3 137 140 A T >> - 0 0 62 74,-0.2 3,-1.5 -2,-0.2 4,-0.5 -0.802 44.9 -99.3-120.4 170.3 24.7 32.5 13.4 138 141 A W G >4 S+ 0 0 48 -2,-0.3 3,-1.0 1,-0.3 8,-0.0 0.804 120.3 68.0 -63.4 -23.1 27.6 31.2 11.4 139 142 A A G 34 S+ 0 0 76 1,-0.2 -1,-0.3 7,-0.0 7,-0.0 0.773 98.3 52.9 -64.9 -24.8 29.9 31.8 14.3 140 143 A D G <4 S+ 0 0 16 -3,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.610 93.9 88.2 -77.6 -20.0 28.1 29.0 16.1 141 144 A W S << S- 0 0 10 -3,-1.0 5,-0.1 -4,-0.5 105,-0.1 -0.605 97.2 -91.7 -85.9 139.7 28.6 26.6 13.2 142 145 A P > - 0 0 24 0, 0.0 3,-1.2 0, 0.0 4,-0.4 -0.239 31.9-134.3 -50.6 126.5 31.9 24.4 13.1 143 146 A P G > S+ 0 0 95 0, 0.0 3,-1.2 0, 0.0 4,-0.4 0.855 99.3 63.6 -50.3 -37.7 34.4 26.3 11.2 144 147 A A G 3 S+ 0 0 96 1,-0.3 4,-0.2 2,-0.1 3,-0.1 0.765 111.7 35.3 -64.2 -26.5 35.5 23.3 9.1 145 148 A V G <> S+ 0 0 38 -3,-1.2 4,-2.4 1,-0.1 -1,-0.3 0.234 83.6 102.3-114.5 12.3 32.0 23.0 7.6 146 149 A R H <> S+ 0 0 73 -3,-1.2 4,-2.7 -4,-0.4 5,-0.2 0.939 85.5 47.0 -57.7 -45.3 30.9 26.5 7.1 147 150 A G H > S+ 0 0 47 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.920 111.7 50.1 -66.8 -43.4 31.6 26.7 3.4 148 151 A V H > S+ 0 0 47 2,-0.2 4,-2.2 -4,-0.2 -1,-0.2 0.949 113.5 46.1 -60.9 -47.4 30.0 23.3 2.7 149 152 A F H X S+ 0 0 11 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.883 110.5 52.0 -63.8 -37.8 26.8 24.3 4.5 150 153 A Q H < S+ 0 0 89 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.904 109.8 52.2 -60.2 -37.9 26.7 27.8 2.9 151 154 A G H >< S+ 0 0 15 -4,-2.3 3,-0.8 1,-0.2 6,-0.5 0.901 106.7 50.8 -65.7 -41.6 27.0 25.8 -0.4 152 155 A F H 3< S+ 0 0 0 -4,-2.2 2,-0.9 1,-0.3 -1,-0.2 0.891 105.1 59.7 -59.2 -38.1 24.0 23.6 0.5 153 156 A R T 3< S+ 0 0 53 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.1 -0.277 106.8 54.4 -86.4 49.8 22.1 26.8 1.2 154 157 A S S X S- 0 0 35 -2,-0.9 3,-2.6 -3,-0.8 4,-0.3 -0.958 108.3 -81.9-162.2 171.9 22.5 28.0 -2.3 155 158 A P T > S+ 0 0 114 0, 0.0 3,-0.8 0, 0.0 -4,-0.1 0.695 121.4 70.9 -61.2 -17.4 21.8 26.8 -5.8 156 159 A Q T 3> S+ 0 0 129 -5,-0.2 4,-2.2 1,-0.2 5,-0.2 0.653 79.2 81.6 -66.8 -16.4 25.1 24.8 -5.7 157 160 A G H <>>S+ 0 0 0 -3,-2.6 4,-2.6 -6,-0.5 5,-0.5 0.854 81.1 61.6 -61.2 -37.2 23.3 22.5 -3.2 158 161 A E H <>>S+ 0 0 48 -3,-0.8 4,-2.2 -4,-0.3 5,-1.0 0.977 110.3 36.6 -56.9 -59.7 21.6 20.5 -5.9 159 162 A P H >>S+ 0 0 42 0, 0.0 5,-2.4 0, 0.0 4,-0.8 0.934 116.4 56.8 -61.5 -34.2 24.8 19.2 -7.5 160 163 A M H <5S+ 0 0 25 -4,-2.2 6,-2.7 3,-0.2 -2,-0.2 0.906 123.5 19.6 -58.5 -50.6 26.5 18.9 -4.1 161 164 A A H X5S+ 0 0 0 -4,-2.6 4,-1.1 4,-0.3 -3,-0.2 0.913 130.7 40.0 -87.7 -52.3 23.8 16.6 -2.6 162 165 A L H <> + 0 0 36 -6,-2.7 5,-2.0 1,-0.3 4,-2.0 0.764 65.4 58.3 -63.7 -30.3 28.5 15.3 -0.2 167 170 A F H 4>S+ 0 0 9 3,-0.2 5,-2.4 1,-0.2 -1,-0.3 0.942 116.7 33.1 -66.1 -45.5 26.4 15.1 3.0 168 171 A V H 45S+ 0 0 0 -3,-0.5 -2,-0.2 3,-0.2 -1,-0.2 0.912 125.7 40.4 -72.0 -47.9 26.8 11.3 3.2 169 172 A E H <5S+ 0 0 52 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.769 134.2 10.4 -82.3 -23.8 30.3 10.9 1.7 170 173 A R T X5S+ 0 0 177 -4,-2.0 4,-1.9 -5,-0.3 -3,-0.2 0.745 124.5 47.1-118.8 -50.5 32.0 13.9 3.3 171 174 A V H >44 S+ 0 0 49 0, 0.0 3,-1.4 0, 0.0 -1,-0.2 0.871 111.5 61.0 -65.7 -26.7 32.6 10.8 8.1 174 177 A G H 3< S+ 0 0 62 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.1 0.656 103.4 50.9 -71.8 -14.7 34.1 14.2 8.8 175 178 A A T << S+ 0 0 12 -3,-1.4 96,-1.9 -4,-0.9 95,-1.8 -0.031 95.6 81.8-114.4 27.0 32.1 14.6 11.9 176 179 A I < - 0 0 10 -3,-1.4 96,-0.1 93,-0.2 4,-0.1 -0.997 67.1-150.2-123.0 131.8 33.0 11.2 13.4 177 180 A L S S+ 0 0 97 -2,-0.4 -1,-0.1 94,-0.1 98,-0.1 0.938 81.5 53.1 -67.4 -48.8 36.4 10.9 15.3 178 181 A R S S- 0 0 53 96,-0.1 2,-0.5 1,-0.1 -2,-0.1 -0.289 94.8-105.9 -75.3 173.0 36.9 7.2 14.4 179 182 A Q - 0 0 114 -2,-0.0 3,-0.1 0, 0.0 -2,-0.1 -0.905 33.8-127.7 -99.2 126.8 36.8 5.8 10.9 180 183 A L - 0 0 21 -2,-0.5 2,-0.1 1,-0.1 -4,-0.0 -0.375 25.8-109.1 -64.2 147.6 33.7 3.8 10.2 181 184 A S > - 0 0 45 1,-0.1 4,-2.7 -2,-0.1 5,-0.2 -0.419 30.9-110.2 -66.7 157.4 34.1 0.3 8.8 182 185 A D H > S+ 0 0 129 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.900 120.1 54.9 -58.0 -37.5 33.1 -0.1 5.2 183 186 A E H > S+ 0 0 99 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.923 109.6 46.0 -66.8 -43.4 30.1 -2.2 6.2 184 187 A E H > S+ 0 0 3 2,-0.2 4,-1.6 1,-0.2 3,-0.3 0.949 111.9 51.2 -60.7 -45.3 28.9 0.6 8.6 185 188 A M H X S+ 0 0 14 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.907 106.8 54.3 -61.0 -37.3 29.4 3.3 6.0 186 189 A N H X S+ 0 0 83 -4,-2.4 4,-1.4 1,-0.3 -1,-0.2 0.833 102.3 57.4 -74.4 -24.5 27.4 1.2 3.4 187 190 A H H < S+ 0 0 52 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.891 109.8 45.4 -63.1 -41.2 24.5 1.1 5.9 188 191 A Y H < S+ 0 0 3 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.837 113.9 49.8 -66.6 -34.5 24.5 4.9 5.8 189 192 A R H >< S+ 0 0 68 -4,-2.0 3,-2.4 -5,-0.2 4,-0.3 0.760 88.2 88.4 -72.6 -27.0 24.9 5.0 2.1 190 193 A R G >< S+ 0 0 100 -4,-1.4 3,-1.0 1,-0.3 4,-0.2 0.819 85.8 46.5 -51.0 -47.3 22.0 2.6 1.5 191 194 A P G 3 S+ 0 0 18 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.638 120.7 40.9 -67.3 -14.4 19.1 5.0 1.3 192 195 A F G < S+ 0 0 0 -3,-2.4 -2,-0.2 -4,-0.2 7,-0.1 0.080 71.5 115.2-125.6 17.6 21.1 7.3 -1.0 193 196 A V < + 0 0 93 -3,-1.0 2,-0.5 -4,-0.3 -1,-0.1 0.812 63.6 79.8 -64.8 -30.7 22.9 5.1 -3.5 194 197 A N S S- 0 0 97 -4,-0.2 5,-0.2 -3,-0.1 4,-0.2 -0.691 83.8-128.3 -80.7 121.0 20.9 6.4 -6.5 195 198 A G S S+ 0 0 55 -2,-0.5 2,-0.3 3,-0.1 3,-0.2 -0.363 73.6 34.3 -55.4 148.2 22.0 9.8 -7.8 196 199 A G S > S- 0 0 27 -34,-2.4 3,-2.1 1,-0.2 4,-0.1 -0.739 117.5 -4.2 105.7-152.0 19.3 12.3 -8.0 197 200 A E G > S+ 0 0 64 -2,-0.3 3,-2.1 1,-0.3 -1,-0.2 0.644 111.0 79.7 -60.4 -18.8 16.2 13.0 -6.0 198 201 A D G 3 S+ 0 0 46 1,-0.3 -1,-0.3 -3,-0.2 4,-0.1 0.810 96.1 51.6 -53.5 -28.1 16.7 10.0 -3.6 199 202 A R G X> S+ 0 0 26 -3,-2.1 3,-1.5 -5,-0.2 4,-0.6 0.460 78.3 105.9 -90.8 0.6 19.2 12.4 -2.0 200 203 A R H X> S+ 0 0 6 -3,-2.1 4,-2.7 1,-0.3 3,-1.3 0.772 70.7 59.4 -50.8 -43.1 16.8 15.3 -1.6 201 204 A P H 3> S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.815 99.0 59.1 -58.1 -35.8 16.3 15.0 2.1 202 205 A T H <4 S+ 0 0 0 -3,-1.5 -2,-0.2 1,-0.2 -3,-0.1 0.666 113.9 38.8 -64.9 -19.7 20.0 15.4 2.7 203 206 A L H X S+ 0 0 0 -4,-1.9 3,-1.9 1,-0.2 4,-0.5 0.932 104.2 46.0 -57.0 -54.7 17.5 19.6 5.9 206 209 A P H >4 S+ 0 0 1 0, 0.0 3,-0.9 0, 0.0 -1,-0.2 0.832 106.8 60.9 -60.5 -29.2 20.5 22.0 5.8 207 210 A R H 3< S+ 0 0 61 -4,-1.3 -2,-0.2 1,-0.2 -3,-0.1 0.614 103.3 52.2 -67.0 -13.9 18.3 24.5 4.0 208 211 A N H << S+ 0 0 16 -3,-1.9 -1,-0.2 -4,-0.6 -3,-0.1 0.533 77.3 121.8 -98.4 -3.8 16.1 24.5 7.1 209 212 A L S << S- 0 0 3 -3,-0.9 2,-1.4 -4,-0.5 5,-0.1 -0.306 71.4-119.5 -63.1 136.5 18.8 25.2 9.7 210 213 A P + 0 0 0 0, 0.0 -74,-2.8 0, 0.0 2,-0.4 -0.622 54.2 153.8 -83.4 90.9 18.0 28.3 11.6 211 214 A I B > -hI 136 214B 1 3,-2.3 3,-1.7 -2,-1.4 -74,-0.2 -0.987 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