==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-DEC-00 1HQD . COMPND 2 MOLECULE: LIPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA CEPACIA; . AUTHOR M.LUIC,S.TOMIC,I.LESCIC,E.LJUBOVIC,D.SEPAC,V.SUNJIC, . 320 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12945.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 6.9 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 21 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 31.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 0 2 0 0 1 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 PARALLEL BRIDGES PER LADDER . 3 1 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 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 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 A 0 0 118 0, 0.0 2,-0.2 0, 0.0 39,-0.2 0.000 360.0 360.0 360.0 157.3 20.4 -1.8 13.6 2 2 A D - 0 0 75 37,-1.2 3,-0.2 0, 0.0 0, 0.0 -0.805 360.0 -89.6-160.5-160.0 19.4 -1.3 10.0 3 3 A N S > S+ 0 0 99 -2,-0.2 3,-1.7 1,-0.1 38,-0.1 -0.048 73.0 126.0-121.3 31.5 18.9 1.5 7.5 4 4 A Y T 3 S+ 0 0 78 1,-0.3 312,-0.2 38,-0.0 37,-0.1 0.849 87.9 32.8 -56.2 -37.3 15.3 2.3 8.2 5 5 A A T 3 S+ 0 0 0 35,-2.4 2,-1.3 32,-0.2 -1,-0.3 0.079 83.3 135.1-108.4 22.2 16.2 5.9 8.8 6 6 A A < - 0 0 24 -3,-1.7 36,-0.2 34,-0.3 2,-0.2 -0.583 34.6-174.6 -76.7 95.6 19.1 6.1 6.3 7 7 A T - 0 0 20 -2,-1.3 36,-0.2 2,-0.1 309,-0.1 -0.528 32.8-123.8 -88.5 157.6 18.5 9.4 4.5 8 8 A R S S+ 0 0 186 312,-1.9 -1,-0.1 -2,-0.2 312,-0.1 0.947 96.7 44.8 -64.4 -48.9 20.5 10.6 1.5 9 9 A Y S S- 0 0 32 1,-0.1 72,-0.2 69,-0.1 34,-0.1 -0.749 100.2 -94.3-101.7 145.5 21.5 13.9 3.1 10 10 A P - 0 0 6 0, 0.0 72,-3.0 0, 0.0 2,-0.4 -0.147 38.4-127.1 -52.6 144.6 22.7 14.3 6.7 11 11 A I E -ab 44 82A 3 32,-3.2 34,-2.9 70,-0.2 2,-0.5 -0.819 20.5-166.2 -99.8 136.7 20.1 15.2 9.3 12 12 A I E -ab 45 83A 0 70,-2.5 72,-2.6 -2,-0.4 2,-0.4 -0.982 8.9-150.4-125.5 120.2 20.6 18.2 11.6 13 13 A L E -ab 46 84A 0 32,-2.1 34,-2.1 -2,-0.5 2,-0.5 -0.728 11.5-158.0 -88.6 135.6 18.4 18.6 14.7 14 14 A V E - b 0 85A 0 70,-2.6 72,-2.7 -2,-0.4 75,-0.2 -0.934 5.3-148.4-123.0 109.9 17.8 22.3 15.7 15 15 A H - 0 0 0 -2,-0.5 3,-0.1 32,-0.4 6,-0.1 -0.175 12.3-134.4 -70.1 165.1 16.8 23.1 19.2 16 16 A G > - 0 0 0 1,-0.3 3,-1.5 72,-0.2 71,-0.1 -0.075 51.1 -27.8-102.1-157.1 14.6 26.1 20.2 17 17 A L T 3 S+ 0 0 50 1,-0.2 -1,-0.3 146,-0.1 35,-0.2 -0.269 129.3 16.2 -59.7 142.4 14.7 28.8 22.9 18 18 A T T 3 S+ 0 0 46 33,-3.1 -1,-0.2 1,-0.3 33,-0.2 0.207 107.1 126.0 76.9 -11.9 16.6 28.0 26.1 19 19 A G < + 0 0 3 -3,-1.5 2,-0.3 32,-0.4 -1,-0.3 -0.061 33.0 165.9 -76.1 174.6 18.1 25.1 24.2 20 20 A T - 0 0 1 -3,-0.1 9,-0.4 131,-0.1 3,-0.3 -0.891 53.4 -96.7-171.4 165.3 21.6 23.8 23.5 21 21 A D S S+ 0 0 46 1,-0.3 8,-1.6 -2,-0.3 9,-0.4 0.918 115.3 13.0 -64.6 -37.9 22.8 20.5 22.1 22 22 A K E > S-G 28 0B 89 6,-0.3 3,-2.7 7,-0.1 6,-0.3 -0.890 84.1-127.5-143.2 106.7 23.5 19.3 25.6 23 23 A Y E >> S-G 27 0B 51 4,-3.2 3,-3.4 -2,-0.4 4,-1.7 -0.294 96.4 -10.7 -54.3 126.6 22.2 21.1 28.7 24 24 A A T 34 S- 0 0 66 126,-2.4 -1,-0.3 1,-0.3 127,-0.1 0.806 120.6 -75.6 50.0 28.8 25.1 21.7 31.1 25 25 A G T <4 S+ 0 0 33 -3,-2.7 -1,-0.3 125,-0.5 -2,-0.2 0.581 131.8 76.1 61.4 8.6 26.9 19.4 28.7 26 26 A V T <4 S+ 0 0 112 -3,-3.4 2,-0.7 1,-0.2 -2,-0.2 0.798 80.2 52.2-112.2 -62.0 25.0 16.6 30.4 27 27 A L E < S-G 23 0B 44 -4,-1.7 -4,-3.2 -5,-0.1 -1,-0.2 -0.734 76.6-136.5 -88.3 115.7 21.3 16.4 29.3 28 28 A E E -G 22 0B 47 -2,-0.7 3,-0.3 -6,-0.3 -6,-0.3 -0.492 5.7-139.8 -72.4 134.0 20.8 16.2 25.6 29 29 A Y S S+ 0 0 6 -8,-1.6 2,-1.6 -9,-0.4 -1,-0.1 0.922 101.9 51.1 -56.8 -50.0 18.0 18.4 24.2 30 30 A W S >> S- 0 0 4 -9,-0.4 3,-1.8 -17,-0.1 4,-0.8 -0.583 98.9-143.4 -91.0 73.3 16.8 15.7 21.7 31 31 A Y T 34 - 0 0 75 -2,-1.6 -2,-0.1 259,-0.8 -4,-0.0 -0.138 69.5 -24.0 -46.6 109.5 16.6 13.0 24.4 32 32 A G T 3> S+ 0 0 24 1,-0.1 4,-1.8 -2,-0.1 -1,-0.3 0.403 109.9 110.4 67.8 -0.2 17.7 9.7 23.0 33 33 A I H <> S+ 0 0 1 -3,-1.8 4,-2.6 2,-0.2 5,-0.2 0.891 72.7 48.1 -74.7 -41.9 16.8 10.8 19.4 34 34 A Q H X S+ 0 0 46 -4,-0.8 4,-2.2 2,-0.2 5,-0.2 0.909 113.6 49.7 -66.1 -38.9 20.3 11.1 17.9 35 35 A E H > S+ 0 0 81 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.940 112.5 47.5 -62.9 -47.5 21.2 7.7 19.3 36 36 A D H X S+ 0 0 20 -4,-1.8 4,-1.1 1,-0.2 -2,-0.2 0.940 112.3 48.1 -59.5 -51.0 18.0 6.1 17.9 37 37 A L H ><>S+ 0 0 1 -4,-2.6 5,-2.2 1,-0.2 3,-0.5 0.899 111.8 49.5 -58.9 -42.5 18.3 7.7 14.4 38 38 A Q H ><5S+ 0 0 93 -4,-2.2 3,-1.7 1,-0.2 -1,-0.2 0.855 105.0 57.7 -65.9 -35.6 22.0 6.6 14.1 39 39 A Q H 3<5S+ 0 0 112 -4,-1.9 -37,-1.2 1,-0.3 -1,-0.2 0.773 104.7 53.8 -65.0 -25.0 21.1 3.1 15.1 40 40 A R T <<5S- 0 0 59 -4,-1.1 -35,-2.4 -3,-0.5 -34,-0.3 0.067 131.1 -92.6 -97.3 22.6 18.7 3.0 12.2 41 41 A G T < 5S+ 0 0 26 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.580 78.9 138.9 82.5 12.7 21.4 4.1 9.7 42 42 A A < - 0 0 8 -5,-2.2 2,-0.8 -36,-0.2 -1,-0.2 -0.657 51.4-134.3 -94.7 147.8 21.1 7.9 9.7 43 43 A T - 0 0 71 -2,-0.3 -32,-3.2 -36,-0.2 2,-0.4 -0.884 38.2-178.5 -95.8 110.2 23.9 10.4 9.7 44 44 A V E -a 11 0A 4 -2,-0.8 2,-0.4 -34,-0.2 -32,-0.2 -0.927 18.7-176.7-121.6 140.2 22.8 12.9 12.4 45 45 A Y E -a 12 0A 75 -34,-2.9 -32,-2.1 -2,-0.4 2,-0.6 -0.974 17.3-143.0-129.6 143.2 24.3 16.1 13.7 46 46 A V E -a 13 0A 21 -2,-0.4 -32,-0.1 -34,-0.2 -25,-0.1 -0.927 17.5-134.3-113.6 115.6 23.0 18.3 16.6 47 47 A A - 0 0 0 -34,-2.1 2,-0.5 -2,-0.6 -32,-0.4 -0.308 7.8-154.8 -65.9 144.8 23.3 22.0 16.3 48 48 A N + 0 0 45 -28,-0.1 2,-0.2 16,-0.1 -1,-0.1 -0.861 32.0 158.6-122.0 92.4 24.5 24.0 19.3 49 49 A L - 0 0 4 -2,-0.5 106,-0.1 1,-0.1 -28,-0.1 -0.613 51.5 -68.1-111.6 171.9 23.1 27.5 18.9 50 50 A S - 0 0 0 -2,-0.2 3,-0.2 1,-0.2 -31,-0.2 -0.368 37.3-147.2 -58.3 129.8 22.4 30.5 21.3 51 51 A G S S+ 0 0 2 1,-0.3 -33,-3.1 -33,-0.2 2,-0.4 0.741 90.2 38.7 -72.0 -20.3 19.6 29.4 23.6 52 52 A F S S+ 0 0 12 105,-0.3 107,-2.7 -35,-0.2 2,-0.3 -0.907 88.2 91.6-136.7 106.3 18.5 33.0 23.6 53 53 A Q - 0 0 12 -2,-0.4 2,-0.1 -3,-0.2 7,-0.1 -0.961 69.6 -91.1-175.4 170.6 18.6 35.2 20.5 54 54 A S - 0 0 22 -2,-0.3 7,-2.5 2,-0.2 8,-0.2 -0.364 35.8-124.7 -84.7 176.2 16.6 36.2 17.5 55 55 A D S S+ 0 0 0 5,-0.3 7,-2.6 6,-0.2 8,-0.4 0.831 90.3 45.2 -94.0 -36.1 16.9 34.1 14.3 56 56 A D S S+ 0 0 47 6,-0.2 -2,-0.2 5,-0.1 5,-0.2 -0.388 81.5 74.0 -96.2 178.7 18.0 36.8 11.8 57 57 A G S > S- 0 0 30 1,-0.1 3,-1.2 -2,-0.1 6,-0.4 -0.075 93.4 -72.0 99.6 158.2 20.6 39.4 12.4 58 58 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.860 135.3 32.1 -54.6 -40.8 24.4 39.4 12.6 59 59 A N T 3 S+ 0 0 101 -3,-0.1 -2,-0.1 4,-0.1 -3,-0.1 0.295 98.1 122.1-102.9 10.2 24.4 37.6 15.9 60 60 A G S <> S- 0 0 1 -3,-1.2 4,-1.2 -7,-0.1 -5,-0.3 -0.057 76.4-108.5 -70.9 171.4 21.3 35.6 15.4 61 61 A R H > S+ 0 0 0 -7,-2.5 4,-2.9 1,-0.2 5,-0.2 0.784 112.5 67.2 -69.3 -27.8 20.7 31.8 15.5 62 62 A G H > S+ 0 0 0 -7,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.938 102.9 41.3 -59.4 -51.3 20.2 31.8 11.7 63 63 A E H > S+ 0 0 76 -6,-0.4 4,-2.1 -8,-0.4 -1,-0.2 0.842 113.8 55.7 -66.8 -31.5 23.8 32.8 10.8 64 64 A Q H X S+ 0 0 40 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.953 110.2 44.2 -64.2 -48.3 25.0 30.4 13.6 65 65 A L H X S+ 0 0 0 -4,-2.9 4,-3.2 1,-0.2 -2,-0.2 0.891 110.2 55.6 -63.2 -40.7 23.1 27.5 12.0 66 66 A L H X S+ 0 0 18 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.934 109.7 46.0 -57.1 -48.7 24.3 28.4 8.5 67 67 A A H X S+ 0 0 54 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.881 113.9 49.1 -62.0 -39.8 27.9 28.3 9.6 68 68 A Y H X S+ 0 0 60 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.906 106.8 55.1 -67.4 -42.4 27.3 24.9 11.4 69 69 A V H X S+ 0 0 0 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.927 106.5 53.1 -56.0 -43.8 25.5 23.5 8.3 70 70 A K H X S+ 0 0 118 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.864 107.5 49.2 -61.4 -37.9 28.7 24.3 6.3 71 71 A T H X S+ 0 0 81 -4,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.827 110.1 52.8 -71.5 -30.3 31.0 22.5 8.7 72 72 A V H X S+ 0 0 2 -4,-2.0 4,-1.9 2,-0.2 6,-0.3 0.915 110.3 46.7 -69.6 -43.1 28.7 19.5 8.6 73 73 A L H X S+ 0 0 17 -4,-2.3 4,-3.2 1,-0.2 5,-0.5 0.932 113.4 48.8 -63.7 -46.0 28.8 19.4 4.8 74 74 A A H < S+ 0 0 86 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.886 113.8 46.5 -61.7 -39.6 32.6 19.8 4.8 75 75 A A H < S+ 0 0 74 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.794 123.1 33.3 -74.1 -29.8 33.0 17.0 7.4 76 76 A T H < S- 0 0 51 -4,-1.9 -2,-0.2 2,-0.1 -3,-0.2 0.730 97.4-128.9 -98.3 -27.0 30.6 14.6 5.6 77 77 A G < + 0 0 65 -4,-3.2 -3,-0.2 1,-0.3 -4,-0.1 0.506 62.8 137.7 88.0 4.4 31.2 15.5 2.0 78 78 A A - 0 0 27 -5,-0.5 -1,-0.3 -6,-0.3 -2,-0.1 -0.434 50.9-147.1 -79.2 158.5 27.5 15.8 1.5 79 79 A T S S+ 0 0 91 1,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.584 76.4 21.6-102.5 -13.7 26.1 18.7 -0.5 80 80 A K - 0 0 51 -72,-0.1 2,-0.3 -7,-0.1 24,-0.2 -0.962 63.3-149.9-148.2 164.3 22.9 19.2 1.4 81 81 A V E - c 0 104A 0 22,-2.0 24,-2.3 -2,-0.3 25,-0.8 -0.921 20.1-120.8-135.8 161.3 21.3 18.5 4.7 82 82 A N E -bc 11 106A 0 -72,-3.0 -70,-2.5 -2,-0.3 2,-0.5 -0.913 28.6-145.6-102.5 121.2 17.8 17.9 6.1 83 83 A L E +bc 12 107A 0 23,-2.5 25,-2.6 -2,-0.6 2,-0.5 -0.786 18.8 179.4 -92.6 126.4 16.8 20.5 8.7 84 84 A V E +bc 13 108A 7 -72,-2.6 -70,-2.6 -2,-0.5 2,-0.4 -0.907 12.1 179.8-126.0 99.6 14.6 19.2 11.6 85 85 A G E -bc 14 109A 0 23,-2.5 25,-2.6 -2,-0.5 2,-0.4 -0.813 18.1-152.3-109.2 145.8 13.8 22.0 14.0 86 86 A H E > - c 0 110A 0 -72,-2.7 3,-2.3 -2,-0.4 25,-0.2 -0.927 65.7 -32.8-111.7 135.3 11.8 22.0 17.2 87 87 A S T >> S+ 0 0 10 23,-2.7 3,-2.1 -2,-0.4 4,-0.5 -0.332 140.2 1.5 59.7-129.9 10.1 25.2 18.4 88 88 A Q H >> S+ 0 0 0 1,-0.3 4,-2.0 2,-0.2 3,-1.3 0.785 122.7 78.1 -59.1 -25.5 12.1 28.2 17.4 89 89 A G H <> S+ 0 0 0 -3,-2.3 4,-1.9 1,-0.3 -1,-0.3 0.826 87.2 58.4 -52.7 -32.0 14.5 25.8 15.8 90 90 A G H <> S+ 0 0 0 -3,-2.1 4,-1.9 2,-0.2 -1,-0.3 0.833 104.2 49.8 -67.6 -32.9 12.0 25.6 13.0 91 91 A L H < + 0 0 8 -4,-2.2 3,-1.8 -5,-0.3 4,-0.4 -0.422 68.9 157.4-139.5 60.1 21.1 29.3 1.4 101 101 A P G > + 0 0 15 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.806 69.6 66.2 -55.5 -33.2 18.6 27.2 -0.5 102 102 A D G 3 S+ 0 0 83 1,-0.2 -5,-0.1 -3,-0.1 101,-0.1 0.654 100.1 50.9 -65.4 -16.2 21.3 25.2 -2.3 103 103 A L G < S+ 0 0 27 -3,-1.8 -22,-2.0 -7,-0.2 2,-0.4 0.485 99.0 76.9-100.6 -4.4 22.4 23.6 1.0 104 104 A V E < +c 81 0A 0 -3,-1.3 -22,-0.2 -4,-0.4 3,-0.1 -0.885 41.7 174.9-113.4 139.6 19.0 22.4 2.1 105 105 A A E S- 0 0 4 -24,-2.3 100,-2.0 -2,-0.4 2,-0.3 0.657 73.9 -3.9-107.9 -27.4 17.0 19.4 0.9 106 106 A S E -cd 82 205A 0 -25,-0.8 -23,-2.5 98,-0.3 2,-0.4 -0.990 52.7-145.9-162.8 160.1 14.1 19.6 3.3 107 107 A V E -cd 83 206A 0 98,-2.3 100,-2.5 -2,-0.3 2,-0.4 -0.978 15.6-178.9-137.5 121.0 12.7 21.5 6.3 108 108 A T E -cd 84 207A 0 -25,-2.6 -23,-2.5 -2,-0.4 2,-0.4 -0.982 8.2-162.7-122.1 127.9 10.7 19.8 9.1 109 109 A T E -cd 85 208A 0 98,-1.7 100,-1.5 -2,-0.4 2,-0.6 -0.927 4.3-160.7-116.5 134.9 9.3 21.8 12.0 110 110 A I E S-cd 86 209A 0 -25,-2.6 -23,-2.7 -2,-0.4 100,-0.2 -0.945 78.4 -24.6-114.9 112.4 8.0 20.3 15.3 111 111 A G S S+ 0 0 0 98,-2.2 -1,-0.2 -2,-0.6 99,-0.1 0.921 90.1 170.2 52.7 46.7 5.7 22.5 17.3 112 112 A T - 0 0 0 160,-0.3 2,-2.1 97,-0.3 3,-0.2 -0.791 38.2-132.6 -94.9 128.7 7.2 25.6 15.7 113 113 A P > + 0 0 2 0, 0.0 3,-1.7 0, 0.0 159,-0.2 -0.481 37.7 162.8 -78.7 72.7 5.6 29.0 16.4 114 114 A H T 3 S+ 0 0 1 -2,-2.1 62,-0.1 157,-1.6 158,-0.1 0.767 84.3 36.0 -61.6 -24.3 5.5 30.2 12.7 115 115 A R T 3 S- 0 0 49 1,-0.4 -1,-0.3 156,-0.4 58,-0.2 0.116 123.1-107.1-113.7 18.0 2.9 32.7 13.8 116 116 A G < - 0 0 1 -3,-1.7 2,-0.4 155,-0.2 -1,-0.4 -0.173 37.8 -74.3 84.8 179.6 4.4 33.4 17.2 117 117 A S > - 0 0 5 50,-2.9 4,-1.9 150,-0.1 3,-0.5 -0.970 15.3-149.5-124.3 131.0 3.3 32.4 20.7 118 118 A E H > S+ 0 0 34 -2,-0.4 4,-1.9 1,-0.3 -1,-0.1 0.767 105.5 56.3 -64.8 -24.1 0.4 33.8 22.7 119 119 A F H > S+ 0 0 46 147,-0.5 4,-2.7 2,-0.2 -1,-0.3 0.810 102.8 54.1 -77.0 -28.1 2.4 32.9 25.8 120 120 A A H > S+ 0 0 9 -3,-0.5 4,-2.5 47,-0.3 5,-0.2 0.927 108.4 48.8 -68.2 -43.9 5.3 35.0 24.5 121 121 A D H X S+ 0 0 29 -4,-1.9 4,-2.6 46,-0.2 -2,-0.2 0.920 111.7 51.7 -58.7 -45.2 2.9 37.9 24.2 122 122 A F H X S+ 0 0 71 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.958 110.7 44.6 -55.7 -58.7 1.8 37.2 27.7 123 123 A V H X S+ 0 0 51 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.892 114.8 49.5 -56.5 -42.5 5.3 37.2 29.2 124 124 A Q H X S+ 0 0 74 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.899 109.3 52.5 -64.9 -39.2 6.3 40.3 27.3 125 125 A G H X S+ 0 0 30 -4,-2.6 4,-0.6 -5,-0.2 -2,-0.2 0.888 104.7 56.5 -62.9 -38.8 3.1 42.0 28.5 126 126 A V H >< S+ 0 0 78 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.941 105.9 49.6 -57.5 -49.6 3.9 41.2 32.1 127 127 A L H >< S+ 0 0 22 -4,-1.8 3,-1.6 1,-0.3 -1,-0.2 0.864 102.5 62.6 -58.1 -37.9 7.3 42.9 31.8 128 128 A A H 3< S+ 0 0 80 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.673 87.8 72.7 -63.8 -17.3 5.7 46.0 30.3 129 129 A Y T << S+ 0 0 206 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.423 73.5 92.1 -80.0 2.7 3.7 46.5 33.6 130 130 A D X - 0 0 44 -3,-1.6 3,-1.6 1,-0.1 6,-0.1 -0.847 64.1-161.4 -97.6 100.8 6.8 47.7 35.4 131 131 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.698 90.3 52.8 -55.3 -19.6 6.7 51.5 35.0 132 132 A T T 3 S- 0 0 90 -3,-0.1 -3,-0.0 1,-0.0 -2,-0.0 0.671 95.1-142.8 -90.5 -18.7 10.4 51.6 35.8 133 133 A G X> + 0 0 31 -3,-1.6 4,-1.0 -6,-0.2 3,-0.9 0.369 66.9 119.4 73.5 -6.4 11.4 49.0 33.2 134 134 A L H 3> + 0 0 108 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.782 61.4 66.2 -62.2 -29.6 14.0 47.7 35.7 135 135 A S H 3> S+ 0 0 28 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.847 97.0 56.2 -62.6 -33.0 12.4 44.2 35.8 136 136 A S H <> S+ 0 0 32 -3,-0.9 4,-2.4 -9,-0.2 -1,-0.2 0.940 111.1 43.3 -62.4 -47.3 13.4 43.7 32.1 137 137 A T H X S+ 0 0 95 -4,-1.0 4,-2.5 2,-0.2 -2,-0.2 0.960 118.2 43.4 -62.6 -54.1 17.0 44.4 32.8 138 138 A V H X S+ 0 0 97 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.948 119.1 42.2 -58.0 -54.2 17.1 42.3 36.0 139 139 A I H X S+ 0 0 81 -4,-2.8 4,-2.7 -5,-0.2 -1,-0.2 0.867 113.6 53.1 -64.0 -36.1 15.2 39.4 34.6 140 140 A A H X S+ 0 0 7 -4,-2.4 4,-3.0 -5,-0.3 20,-0.3 0.907 108.8 50.2 -65.1 -40.8 17.1 39.6 31.3 141 141 A A H X S+ 0 0 51 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.924 111.3 49.2 -61.7 -44.3 20.4 39.4 33.1 142 142 A F H X S+ 0 0 158 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.922 114.3 44.0 -61.6 -46.8 19.1 36.4 35.0 143 143 A V H X S+ 0 0 35 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.910 111.7 52.9 -67.0 -42.2 18.0 34.6 31.9 144 144 A N H X S+ 0 0 36 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.910 109.2 49.4 -59.9 -42.0 21.1 35.4 30.0 145 145 A V H X S+ 0 0 75 -4,-2.3 4,-3.1 1,-0.2 5,-0.2 0.916 108.6 53.4 -63.3 -41.4 23.2 34.0 32.8 146 146 A F H X S+ 0 0 85 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.916 109.4 50.2 -57.8 -42.8 21.1 30.9 32.7 147 147 A G H X S+ 0 0 2 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.939 112.3 44.7 -60.7 -49.7 21.8 30.7 29.0 148 148 A I H < S+ 0 0 51 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.923 116.4 47.2 -61.2 -45.3 25.6 31.0 29.4 149 149 A L H < S+ 0 0 115 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.882 117.3 40.3 -65.4 -41.6 25.6 28.5 32.3 150 150 A T H < S+ 0 0 26 -4,-2.7 -126,-2.4 -5,-0.2 -125,-0.5 0.665 88.3 107.7 -84.3 -17.5 23.4 25.9 30.6 151 151 A S S >< S- 0 0 6 -4,-1.8 3,-1.3 -5,-0.2 -131,-0.1 -0.400 73.8-133.3 -60.4 135.1 25.0 26.2 27.1 152 152 A S T 3 S+ 0 0 39 1,-0.3 -1,-0.2 -128,-0.1 -129,-0.1 0.821 110.3 32.4 -59.5 -30.7 27.2 23.2 26.4 153 153 A S T 3 S- 0 0 69 2,-0.0 -1,-0.3 0, 0.0 3,-0.2 0.205 112.6-116.1-110.0 11.6 29.9 25.5 25.3 154 154 A N < - 0 0 91 -3,-1.3 -6,-0.1 1,-0.2 -2,-0.1 0.873 40.2-162.9 53.5 39.8 29.0 28.4 27.6 155 155 A N - 0 0 40 -8,-0.2 -1,-0.2 1,-0.2 -4,-0.2 -0.345 11.2-159.4 -54.7 123.5 28.2 30.5 24.6 156 156 A T + 0 0 113 -3,-0.2 2,-1.7 1,-0.1 -1,-0.2 0.494 66.5 100.1 -87.2 -3.8 28.1 34.1 25.9 157 157 A N + 0 0 44 -10,-0.1 2,-0.4 -9,-0.1 -105,-0.3 -0.593 50.9 138.8 -84.3 80.1 26.0 35.3 23.0 158 158 A Q + 0 0 18 -2,-1.7 2,-0.2 -107,-0.1 -105,-0.2 -0.990 25.5 173.0-128.1 134.2 22.6 35.3 24.8 159 159 A D > + 0 0 63 -107,-2.7 4,-2.0 -2,-0.4 3,-0.3 -0.676 1.7 177.4-142.4 81.9 19.9 38.0 24.5 160 160 A A H > S+ 0 0 13 -20,-0.3 4,-2.4 1,-0.2 5,-0.2 0.843 81.4 54.8 -54.3 -40.6 16.8 36.9 26.3 161 161 A L H > S+ 0 0 77 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.915 110.8 44.6 -63.0 -42.6 14.9 40.2 25.6 162 162 A A H > S+ 0 0 27 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.823 112.6 53.1 -70.3 -31.5 15.5 39.8 21.8 163 163 A A H X S+ 0 0 0 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.902 108.9 48.8 -69.8 -41.7 14.5 36.1 22.0 164 164 A L H < S+ 0 0 29 -4,-2.4 3,-0.4 2,-0.2 4,-0.4 0.924 112.4 47.4 -63.3 -46.5 11.2 36.9 23.8 165 165 A K H >< S+ 0 0 107 -4,-2.0 3,-1.6 1,-0.2 6,-0.3 0.910 105.9 59.7 -61.7 -43.2 10.3 39.6 21.2 166 166 A T H 3< S+ 0 0 16 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.826 106.0 49.2 -53.5 -35.9 11.2 37.2 18.4 167 167 A L T 3< S+ 0 0 21 -4,-1.2 -50,-2.9 -3,-0.4 -47,-0.3 0.466 85.4 107.1 -88.2 -3.2 8.6 34.8 19.6 168 168 A T S <> S- 0 0 5 -3,-1.6 4,-2.2 -4,-0.4 5,-0.1 -0.396 78.4-118.9 -72.9 155.6 5.7 37.2 20.0 169 169 A T H > S+ 0 0 47 -52,-0.4 4,-1.9 1,-0.2 5,-0.1 0.871 112.0 52.6 -63.5 -39.8 2.9 37.0 17.4 170 170 A A H > S+ 0 0 73 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.912 113.6 43.4 -64.2 -41.4 3.3 40.6 16.2 171 171 A Q H > S+ 0 0 51 -6,-0.3 4,-2.3 1,-0.2 -2,-0.2 0.838 108.6 58.3 -73.0 -33.8 7.1 40.0 15.6 172 172 A A H X S+ 0 0 4 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.916 103.4 53.2 -61.8 -42.5 6.4 36.5 14.0 173 173 A A H X S+ 0 0 46 -4,-1.9 4,-0.9 1,-0.2 -1,-0.2 0.898 109.8 48.0 -59.1 -41.6 4.2 38.2 11.4 174 174 A T H >X S+ 0 0 52 -4,-1.2 4,-1.9 1,-0.2 3,-0.6 0.890 107.8 55.6 -66.3 -39.2 7.0 40.6 10.5 175 175 A Y H 3X S+ 0 0 12 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.898 105.2 52.7 -59.6 -40.8 9.5 37.6 10.4 176 176 A N H 3< S+ 0 0 18 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.724 106.3 53.5 -70.3 -19.6 7.2 35.9 7.8 177 177 A Q H << S+ 0 0 139 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.885 113.4 41.8 -79.4 -39.5 7.2 39.1 5.6 178 178 A N H < S+ 0 0 92 -4,-1.9 -2,-0.2 1,-0.2 -3,-0.1 0.774 127.6 32.7 -76.5 -28.3 11.1 39.2 5.6 179 179 A Y S < S- 0 0 45 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.1 -0.521 84.4-175.1-129.7 65.6 11.4 35.5 5.1 180 180 A P - 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