==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 07-OCT-95 1FFE . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR C.CAMBILLAU,C.MARTINEZ,A.NICOLAS . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8413.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 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 1 0 0 0 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 1 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 17 A R 0 0 212 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 150.2 5.5 67.3 33.0 2 18 A T + 0 0 39 30,-0.1 30,-2.3 29,-0.0 29,-2.2 0.372 360.0 72.8 -80.0 -0.6 6.0 63.9 31.4 3 19 A T + 0 0 40 27,-0.3 2,-0.4 28,-0.2 27,-0.1 -0.979 51.0 162.4-121.6 121.3 4.4 61.8 34.1 4 20 A R + 0 0 58 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.981 10.9 165.8-138.2 122.9 0.7 61.7 34.8 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.268 23.8 142.7-127.6 46.8 -1.1 59.0 36.8 6 22 A D H > S+ 0 0 34 48,-2.2 4,-2.0 1,-0.2 49,-0.2 0.838 73.0 48.2 -59.1 -39.2 -4.4 60.6 37.3 7 23 A L H 4 S+ 0 0 0 47,-0.2 -1,-0.2 2,-0.2 48,-0.1 0.941 114.8 43.8 -67.7 -48.2 -6.4 57.4 36.9 8 24 A I H 4 S+ 0 0 74 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.900 122.6 38.9 -64.1 -39.1 -4.2 55.4 39.3 9 25 A N H < S+ 0 0 126 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.743 95.8 108.4 -82.8 -25.0 -4.1 58.2 41.9 10 26 A G S < S- 0 0 14 -4,-2.0 2,-0.5 -5,-0.3 5,-0.1 -0.141 71.0-117.5 -61.8 146.5 -7.7 59.4 41.5 11 27 A N > - 0 0 115 3,-0.2 3,-1.7 1,-0.1 -1,-0.1 -0.708 12.1-146.8 -83.5 126.2 -10.5 58.9 44.0 12 28 A S G > S+ 0 0 78 -2,-0.5 3,-0.9 1,-0.3 -1,-0.1 0.752 97.3 65.5 -64.0 -25.0 -13.4 56.7 42.7 13 29 A A G 3 S+ 0 0 103 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.687 112.0 34.6 -70.4 -17.9 -15.8 58.8 44.8 14 30 A S G < S+ 0 0 81 -3,-1.7 -1,-0.3 2,-0.0 -3,-0.2 -0.390 85.0 177.8-134.5 58.0 -15.0 61.8 42.6 15 31 A a < - 0 0 43 -3,-0.9 2,-0.1 77,-0.1 -3,-0.1 -0.262 29.9-117.8 -60.5 144.3 -14.4 60.3 39.1 16 32 A R - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.411 17.0-127.2 -77.5 159.3 -13.6 62.6 36.2 17 33 A D S S+ 0 0 88 34,-0.8 80,-2.9 1,-0.2 2,-0.4 0.744 95.4 40.8 -77.5 -26.4 -16.1 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.7 35,-2.5 78,-0.2 2,-0.5 -0.989 65.8-167.9-128.0 133.0 -13.4 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.3 80,-2.0 -2,-0.4 2,-0.5 -0.986 6.2-163.4-124.1 121.9 -10.4 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.0 35,-2.8 -2,-0.5 2,-0.5 -0.919 2.3-168.6-108.6 122.6 -7.5 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.7 -2,-0.5 2,-0.4 -0.956 13.1-177.6-114.4 123.1 -5.0 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.3 35,-2.1 -2,-0.5 2,-0.5 -0.965 18.6-153.6-130.0 140.0 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.1 80,-1.8 -2,-0.4 9,-0.1 -0.931 19.9-139.5-113.5 126.6 1.1 55.6 25.2 24 40 A R - 0 0 5 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.130 21.2-101.6 -76.5 171.2 4.5 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.6 80,-0.2 79,-0.1 -0.299 56.8 -56.2 -86.7 178.0 7.0 56.6 21.7 26 42 A A T 3 S- 0 0 21 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.219 118.6 -1.2 -58.3 136.1 10.3 54.7 21.8 27 43 A T T 3 S+ 0 0 115 36,-2.7 -1,-0.3 35,-0.2 37,-0.1 0.479 94.5 143.4 64.3 5.9 12.9 55.9 24.3 28 44 A E < - 0 0 29 -3,-1.6 -1,-0.2 35,-0.1 2,-0.1 -0.394 48.2-108.9 -76.6 157.8 10.6 58.7 25.5 29 45 A T S > S- 0 0 92 -3,-0.1 4,-1.8 -2,-0.1 3,-0.4 -0.329 71.2 -4.6 -87.0 166.5 10.6 59.8 29.2 30 46 A G T 4 S- 0 0 32 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.231 105.3 -65.4 53.3-143.5 8.0 59.5 31.9 31 47 A N T 4 S+ 0 0 7 -29,-2.2 26,-0.8 2,-0.1 -7,-0.4 0.365 132.7 47.0-119.6 3.7 4.8 58.0 30.7 32 48 A L T > S- 0 0 0 -30,-2.3 4,-1.7 -3,-0.4 3,-0.4 0.572 81.7-172.1-115.7 -20.6 3.7 60.8 28.4 33 49 A G T < - 0 0 2 -4,-1.8 -1,-0.1 -31,-0.6 -2,-0.1 -0.171 54.4 -33.7 62.5-148.9 6.9 61.5 26.4 34 50 A T T 4 S+ 0 0 96 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.807 137.7 33.9 -81.7 -32.6 7.1 64.5 24.0 35 51 A L T >> S+ 0 0 11 -3,-0.4 4,-1.5 2,-0.1 3,-0.6 0.789 100.7 74.5 -94.1 -31.6 3.6 64.7 22.6 36 52 A G H 3X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 -3,-0.1 0.855 91.5 53.9 -51.6 -48.4 1.4 63.7 25.6 37 53 A P H 3> S+ 0 0 35 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.855 106.8 52.3 -58.5 -37.5 1.8 66.9 27.7 38 54 A S H <> S+ 0 0 36 -3,-0.6 4,-1.4 -4,-0.3 -2,-0.2 0.894 111.8 45.7 -65.8 -41.2 0.6 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-1.8 1,-0.2 5,-0.2 0.948 111.9 54.2 -66.5 -43.5 -2.5 67.1 24.4 40 56 A A H X S+ 0 0 2 -4,-2.6 4,-2.4 1,-0.2 3,-0.2 0.906 104.4 51.6 -57.4 -47.8 -3.1 67.0 28.1 41 57 A S H X S+ 0 0 57 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.889 111.0 48.9 -60.6 -38.0 -3.0 70.8 28.6 42 58 A N H X S+ 0 0 58 -4,-1.4 4,-1.4 2,-0.2 -1,-0.2 0.821 110.0 50.4 -71.6 -32.1 -5.6 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-1.8 4,-2.6 -3,-0.2 5,-0.4 0.887 109.6 52.2 -71.3 -37.8 -7.9 68.6 27.3 44 60 A E H X S+ 0 0 53 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.873 106.9 53.1 -64.7 -37.1 -7.6 70.3 30.7 45 61 A S H < S+ 0 0 103 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.885 114.1 42.2 -65.1 -36.7 -8.6 73.6 29.2 46 62 A A H < S+ 0 0 32 -4,-1.4 -2,-0.2 1,-0.1 -1,-0.2 0.880 130.8 20.9 -78.2 -41.5 -11.7 72.2 27.6 47 63 A F H < S- 0 0 48 -4,-2.6 -3,-0.2 1,-0.1 -2,-0.2 0.503 108.7-114.1-106.9 -8.1 -13.0 70.0 30.4 48 64 A G >X - 0 0 31 -4,-2.0 3,-0.9 -5,-0.4 4,-0.9 0.133 34.2 -79.3 88.6 154.1 -11.3 71.6 33.4 49 65 A K T 34 S+ 0 0 144 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.867 132.6 41.2 -58.8 -39.2 -8.6 70.1 35.7 50 66 A D T 34 S+ 0 0 123 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.1 0.572 108.0 64.1 -88.4 -2.3 -11.1 68.1 37.7 51 67 A G T <4 S+ 0 0 14 -3,-0.9 -33,-1.7 -35,-0.2 -34,-0.8 0.648 103.9 43.3 -92.7 -16.2 -13.1 67.1 34.6 52 68 A V E < - b 0 18A 0 -4,-0.9 2,-0.5 -3,-0.4 -33,-0.2 -0.992 63.8-153.4-136.1 135.5 -10.4 65.0 32.9 53 69 A W E - b 0 19A 25 -35,-2.5 -33,-3.0 -2,-0.4 2,-0.5 -0.934 11.8-154.2-107.1 128.6 -8.0 62.5 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.919 16.8 178.0-104.1 124.5 -4.7 62.1 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.8 -33,-2.3 -2,-0.5 -50,-0.2 -0.959 12.2-158.6-134.1 117.4 -3.1 58.6 32.5 56 72 A G E - b 0 22A 0 -52,-2.4 2,-0.9 -2,-0.4 -33,-0.2 -0.512 29.9-109.1 -88.7 158.9 0.1 57.6 30.7 57 73 A V + 0 0 0 -35,-2.1 -33,-0.3 -26,-0.8 25,-0.1 -0.800 60.7 139.8 -90.9 105.6 1.0 53.9 30.1 58 74 A G > + 0 0 11 -2,-0.9 3,-2.6 23,-0.1 5,-0.1 0.157 30.1 73.5-113.0-126.3 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 52 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.265 117.0 4.8 53.1-120.4 4.6 50.1 34.5 60 76 A A T 3 S+ 0 0 43 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.578 107.6 98.4 -71.4 -14.8 5.7 47.3 32.2 61 77 A Y < + 0 0 1 -3,-2.6 -1,-0.1 1,-0.2 17,-0.0 -0.681 41.8 166.6 -80.4 100.8 5.7 49.5 29.1 62 78 A R - 0 0 142 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.433 42.0-131.7 -93.0 -2.4 9.4 50.4 28.8 63 79 A A - 0 0 3 1,-0.2 -36,-2.7 -37,-0.1 2,-0.5 0.896 34.2-174.1 50.9 48.0 9.1 51.8 25.2 64 80 A T > - 0 0 72 -38,-0.2 3,-1.9 1,-0.1 4,-0.3 -0.632 23.8-139.2 -76.5 119.5 12.1 49.7 24.0 65 81 A L G > S+ 0 0 95 -2,-0.5 3,-2.0 1,-0.3 4,-0.2 0.862 98.1 58.1 -44.3 -50.4 13.0 50.7 20.5 66 82 A G G > S+ 0 0 54 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.680 87.3 75.9 -59.0 -22.2 13.7 47.1 19.4 67 83 A D G X S+ 0 0 43 -3,-1.9 3,-1.6 1,-0.3 -1,-0.3 0.619 73.3 83.0 -67.2 -9.0 10.2 45.9 20.3 68 84 A N G < S+ 0 0 17 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.762 86.6 58.1 -63.5 -22.8 9.0 47.7 17.1 69 85 A A G < S+ 0 0 78 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.504 82.0 105.4 -85.2 -8.5 10.0 44.5 15.3 70 86 A L S X S- 0 0 69 -3,-1.6 3,-2.2 -4,-0.1 5,-0.1 -0.358 91.0 -95.0 -70.0 157.0 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.825 124.0 33.5 -39.2 -51.0 4.6 40.7 15.7 72 88 A R T 3 S- 0 0 82 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.390 118.1-103.7 -94.2 7.4 2.2 43.4 17.0 73 89 A G S < S+ 0 0 0 -3,-2.2 2,-0.3 1,-0.2 36,-0.2 0.577 98.8 41.5 84.9 8.1 4.8 46.2 17.0 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.935 95.7 -74.4-166.4 177.0 5.3 46.1 20.7 75 91 A S > - 0 0 23 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.479 30.1-122.7 -87.2 161.2 5.7 43.5 23.5 76 92 A S H > S+ 0 0 95 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.890 113.4 57.3 -64.4 -40.2 3.0 41.3 25.1 77 93 A A H > S+ 0 0 31 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.871 105.7 50.1 -59.0 -39.7 3.8 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.911 109.4 50.1 -66.9 -41.7 3.1 46.3 27.2 79 95 A I H X S+ 0 0 9 -4,-1.7 4,-2.8 1,-0.2 5,-0.3 0.932 109.1 52.5 -62.1 -43.3 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 166 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.894 108.9 51.4 -60.2 -38.4 -1.2 43.6 29.1 81 97 A E H X S+ 0 0 57 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.927 112.2 43.6 -66.1 -45.8 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.900 112.0 53.2 -69.4 -37.8 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 30 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.914 107.0 54.2 -60.3 -41.1 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 31 -4,-2.0 4,-2.1 -5,-0.3 -1,-0.2 0.848 106.0 51.7 -62.3 -34.9 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 4 -4,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.894 109.2 48.7 -70.3 -40.0 -5.5 50.5 32.5 86 102 A F H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.905 113.2 49.1 -64.7 -40.5 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 92 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.889 109.4 51.4 -66.2 -37.0 -10.0 47.8 32.8 88 104 A Q H X S+ 0 0 66 -4,-2.1 4,-2.5 2,-0.2 5,-0.3 0.862 109.6 50.2 -67.4 -36.2 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 7,-0.2 0.929 109.5 51.5 -66.7 -43.6 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 46 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.841 117.1 38.0 -62.6 -37.5 -14.0 50.8 33.6 91 107 A T H < S+ 0 0 102 -4,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.900 120.6 43.7 -82.2 -42.1 -14.2 49.6 37.1 92 108 A K H < S+ 0 0 48 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.914 132.1 18.7 -68.7 -43.2 -13.2 52.8 38.9 93 109 A a >< + 0 0 4 -4,-2.7 3,-1.7 -5,-0.3 -1,-0.2 -0.625 65.8 173.5-133.6 77.7 -15.3 55.1 36.8 94 110 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.733 81.1 47.7 -54.8 -28.7 -18.1 53.2 35.0 95 111 A D T 3 S+ 0 0 146 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.428 85.5 111.1 -96.5 -0.9 -19.7 56.4 33.7 96 112 A A < - 0 0 8 -3,-1.7 2,-0.4 -7,-0.2 -78,-0.2 -0.455 67.2-127.1 -75.3 147.1 -16.6 58.2 32.3 97 113 A T E -c 18 0A 17 -80,-2.9 -78,-2.3 -2,-0.1 2,-0.3 -0.788 29.0-142.8 -90.1 134.6 -16.2 58.6 28.6 98 114 A L E +cd 19 125A 1 26,-2.2 28,-2.4 -2,-0.4 29,-0.5 -0.695 21.0 178.5-101.6 154.1 -12.8 57.3 27.5 99 115 A I E -cd 20 127A 0 -80,-2.0 -78,-2.1 -2,-0.3 2,-0.3 -0.963 9.7-171.1-144.5 153.5 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.0 -2,-0.3 2,-0.3 -0.937 9.4 173.4-145.8 166.9 -7.0 57.3 23.9 101 117 A G E -cd 22 129A 0 -80,-1.7 -78,-2.1 -2,-0.3 2,-0.3 -0.986 4.9-172.2-166.5 165.9 -3.9 58.0 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.6 -2,-0.3 2,-0.4 -0.978 14.0-142.2-165.4 152.4 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 18 -80,-1.8 3,-2.3 -2,-0.3 29,-0.2 -0.978 65.9 -40.1-123.1 130.3 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 7 27,-2.6 4,-1.6 -2,-0.4 3,-1.0 -0.297 139.3 6.9 59.0-120.7 5.0 55.5 17.3 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.888 132.8 60.3 -59.6 -34.2 5.4 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.4 -82,-0.3 -1,-0.3 0.805 101.0 53.1 -60.9 -30.1 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.0 4,-2.4 24,-0.2 -1,-0.2 0.893 109.7 46.8 -72.8 -39.8 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.898 113.1 51.1 -65.6 -40.2 0.9 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 -36,-0.2 5,-0.2 0.928 109.7 48.7 -62.1 -46.3 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.946 113.7 47.3 -60.1 -45.0 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.905 113.7 46.7 -63.5 -43.9 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.7 4,-1.6 2,-0.2 -1,-0.2 0.909 114.2 47.9 -65.4 -43.5 -3.2 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.5 2,-0.2 -2,-0.2 0.936 112.3 48.1 -61.4 -49.5 -4.8 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.877 109.4 54.3 -61.5 -37.7 -8.0 48.3 21.6 115 131 A E H < S+ 0 0 70 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.884 114.4 40.2 -63.8 -39.0 -8.2 45.2 19.3 116 132 A D H < S+ 0 0 73 -4,-1.6 -1,-0.2 -3,-0.2 -2,-0.2 0.637 91.4 109.0 -83.6 -18.7 -8.0 42.8 22.3 117 133 A L S < S- 0 0 4 -4,-1.5 2,-0.1 -5,-0.1 -34,-0.0 -0.240 82.2-101.1 -60.3 143.6 -10.2 44.8 24.7 118 134 A D >> - 0 0 77 1,-0.1 4,-2.2 4,-0.0 3,-1.3 -0.484 36.1-115.6 -67.7 143.3 -13.6 43.3 25.5 119 135 A S H 3> S+ 0 0 66 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.791 109.3 63.0 -49.6 -38.7 -16.2 45.1 23.4 120 136 A A H 34 S+ 0 0 62 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.847 113.6 35.3 -59.3 -36.1 -18.1 46.7 26.3 121 137 A I H X4 S+ 0 0 6 -3,-1.3 3,-1.9 2,-0.2 4,-0.3 0.888 114.4 55.5 -84.0 -43.0 -15.1 48.7 27.3 122 138 A R H >< S+ 0 0 29 -4,-2.2 3,-1.8 1,-0.3 -2,-0.2 0.895 102.1 59.7 -55.7 -38.9 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 97 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.613 95.2 63.3 -68.3 -11.0 -17.2 50.8 22.9 124 140 A K T < S+ 0 0 62 -3,-1.9 -26,-2.2 -5,-0.1 2,-1.1 0.504 76.7 98.2 -87.7 -11.0 -16.7 53.5 25.6 125 141 A I E < -d 98 0A 0 -3,-1.8 -26,-0.2 -4,-0.3 3,-0.1 -0.724 55.9-171.2 -81.9 101.1 -13.6 54.9 23.8 126 142 A A E - 0 0 3 -28,-2.4 2,-0.3 -2,-1.1 -27,-0.2 0.723 64.9 -3.0 -66.6 -25.5 -15.2 57.9 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.0 -3,-0.1 2,-0.4 -0.954 56.7-158.8-167.1 148.6 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.4 24,-2.2 -2,-0.3 2,-0.4 -1.000 7.0-158.3-136.2 134.0 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-2.0 -27,-1.7 -2,-0.4 2,-0.4 -0.931 7.1-169.4-113.7 135.0 -5.6 59.5 18.0 130 146 A L E -de 102 153A 0 22,-2.5 24,-3.1 -2,-0.4 2,-0.4 -0.988 2.0-165.7-126.7 125.5 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.6 -27,-2.6 -2,-0.4 -24,-0.2 -0.926 76.4 -2.3-110.2 137.3 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.5 2,-0.6 -2,-0.4 -1,-0.2 0.936 85.5-154.7 49.3 50.7 3.4 58.0 13.4 133 149 A Y > - 0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.3 -0.439 10.5-159.4 -62.9 105.7 1.3 54.9 13.4 134 150 A T T 3 S+ 0 0 3 -30,-0.7 4,-0.2 -2,-0.6 -1,-0.2 0.649 91.6 45.5 -64.3 -18.9 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 45 1,-0.1 4,-2.7 2,-0.1 -1,-0.3 0.103 78.4 116.6-110.3 23.0 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 35 -3,-2.0 5,-2.5 25,-0.3 6,-0.3 0.918 80.9 37.4 -56.8 -50.4 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 81 24,-0.4 3,-1.4 -4,-0.3 -1,-0.2 0.963 117.5 51.0 -68.3 -48.5 0.1 50.3 6.1 138 154 A Q T 345S+ 0 0 83 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.831 119.0 36.2 -57.5 -39.5 -0.5 46.9 7.5 139 155 A N T ><5S- 0 0 55 -4,-2.7 3,-1.4 3,-0.1 -1,-0.3 0.262 109.6-120.2 -98.2 8.4 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 187 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.860 71.3 -54.5 54.1 41.6 -4.9 50.1 6.2 141 157 A G T 3 - 0 0 1 3,-0.4 3,-1.8 -2,-0.3 -31,-0.1 -0.969 47.7-105.6-108.6 123.2 -7.5 49.9 14.4 144 160 A P T 3 S+ 0 0 32 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.279 99.7 6.8 -53.1 136.4 -9.0 46.4 14.2 145 161 A N T 3 S+ 0 0 109 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.589 109.2 105.4 67.8 15.1 -12.5 46.1 15.6 146 162 A Y S < S- 0 0 3 -3,-1.8 -3,-0.4 -23,-0.0 -1,-0.2 -0.978 76.1-102.9-128.7 137.0 -12.8 49.8 16.1 147 163 A P > - 0 0 43 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.259 15.0-136.2 -62.1 144.0 -14.8 52.3 13.9 148 164 A A G > S+ 0 0 52 1,-0.3 3,-1.5 2,-0.2 -2,-0.0 0.842 102.6 62.0 -64.7 -34.9 -13.1 54.6 11.4 149 165 A D G 3 S+ 0 0 104 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.715 105.5 46.8 -67.9 -18.0 -15.2 57.6 12.5 150 166 A R G < S+ 0 0 64 -3,-1.1 -22,-2.4 -23,-0.1 2,-0.4 0.331 101.5 83.9-102.1 5.0 -13.7 57.4 15.9 151 167 A T E < -e 128 0A 17 -3,-1.5 2,-0.4 -24,-0.2 -22,-0.2 -0.898 50.8-177.6-113.1 135.2 -10.2 57.1 14.6 152 168 A K E -e 129 0A 79 -24,-2.2 -22,-2.5 -2,-0.4 2,-0.4 -0.972 8.1-165.2-132.7 121.7 -7.8 59.8 13.6 153 169 A V E -e 130 0A 42 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.893 7.0-161.4-108.6 131.8 -4.3 59.0 12.2 154 170 A F E +e 131 0A 19 -24,-3.1 -22,-2.5 -2,-0.4 2,-0.5 -0.956 23.2 162.2-112.2 104.8 -1.6 61.6 11.8 155 171 A b - 0 0 42 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.959 27.9-142.4-129.3 110.8 1.0 60.2 9.4 156 172 A N > - 0 0 48 -2,-0.5 3,-2.1 15,-0.2 6,-0.2 -0.420 27.3-100.9 -72.4 148.2 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 145 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.479 114.1 24.4 -65.5 129.9 4.6 62.5 4.2 158 174 A G T 3 S+ 0 0 43 1,-0.3 2,-1.3 -2,-0.2 -1,-0.3 0.469 82.9 129.7 92.7 -3.9 8.0 60.9 4.4 159 175 A D X - 0 0 2 -3,-2.1 3,-2.0 12,-0.2 4,-0.3 -0.776 45.4-161.6 -85.4 98.2 7.5 59.3 7.8 160 176 A L G > >S+ 0 0 65 -2,-1.3 5,-2.0 1,-0.3 3,-1.3 0.731 80.9 68.2 -54.9 -26.6 8.7 55.8 6.7 161 177 A V G > 5S+ 0 0 4 6,-0.3 3,-0.8 1,-0.3 -24,-0.4 0.769 95.3 58.1 -67.5 -20.4 6.9 54.0 9.6 162 178 A b G < 5S+ 0 0 6 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.594 104.5 51.6 -82.5 -12.8 3.6 54.9 8.0 163 179 A T G < 5S- 0 0 95 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 -0.015 130.8 -82.0-114.6 28.9 4.5 53.1 4.8 164 180 A G T < 5S+ 0 0 36 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.477 93.5 113.4 91.1 4.8 5.6 49.7 6.2 165 181 A S < - 0 0 39 -5,-2.0 -1,-0.3 -6,-0.1 -2,-0.1 -0.554 57.2-148.1-105.1 167.0 9.2 50.5 7.3 166 182 A L + 0 0 85 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.264 60.5 120.0-115.1 9.1 10.8 50.7 10.7 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.1 -6,-0.3 -0.556 59.4-137.4 -78.0 135.1 13.3 53.4 9.7 168 184 A V + 0 0 79 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.844 30.4 171.9 -97.7 111.1 13.1 56.6 11.7 169 185 A A > - 0 0 29 -2,-0.7 3,-1.7 -11,-0.1 4,-0.4 -0.668 48.9 -89.5-111.5 171.4 13.4 59.7 9.4 170 186 A A G > S+ 0 0 80 1,-0.3 3,-2.0 -2,-0.2 -11,-0.1 0.822 119.9 61.6 -50.7 -42.9 13.0 63.4 10.2 171 187 A P G > S+ 0 0 37 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 0.764 93.0 66.6 -59.1 -23.4 9.2 63.5 9.5 172 188 A H G < S+ 0 0 5 -3,-1.7 3,-0.2 1,-0.3 -2,-0.2 0.701 101.6 48.8 -68.7 -19.4 8.6 61.0 12.3 173 189 A L G < S+ 0 0 121 -3,-2.0 -1,-0.3 -4,-0.4 3,-0.3 0.166 92.4 83.6-105.3 17.7 9.8 63.6 14.8 174 190 A A < + 0 0 51 -3,-1.4 4,-0.2 1,-0.2 -1,-0.2 -0.179 49.7 105.7-116.1 41.1 7.5 66.4 13.5 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.2 1,-0.2 5,-0.2 0.402 45.4 105.2 -99.2 3.7 4.2 65.8 15.2 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.3 1,-0.2 -1,-0.2 0.904 79.8 47.9 -47.8 -55.7 4.4 68.7 17.6 177 193 A P H > S+ 0 0 78 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.881 111.0 52.4 -56.9 -38.6 1.9 70.9 15.8 178 194 A D H 4>S+ 0 0 35 1,-0.2 5,-2.6 -4,-0.2 3,-0.3 0.914 108.1 50.2 -64.4 -42.0 -0.6 68.1 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -3,-0.1 0.752 111.8 50.2 -67.3 -25.5 -0.4 67.4 19.2 180 196 A R H <5S+ 0 0 143 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.738 130.2 0.9 -84.6 -25.6 -1.0 71.1 19.9 181 197 A G T X5S+ 0 0 27 -4,-1.5 4,-2.3 -3,-0.3 5,-0.2 0.588 124.9 34.2-127.3 -81.0 -4.0 71.5 17.7 182 198 A P H >5S+ 0 0 49 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.793 113.3 56.0 -55.8 -35.4 -5.9 69.0 15.5 183 199 A A H > S+ 0 0 4 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.887 114.7 58.3 -63.5 -31.8 -6.9 67.5 21.0 185 201 A E H X S+ 0 0 122 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.929 108.5 45.5 -59.5 -44.1 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 25 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.930 113.3 48.9 -64.2 -47.1 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.915 112.6 47.7 -60.3 -44.0 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 25 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.918 111.6 50.4 -63.6 -44.6 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 105 -4,-2.2 4,-1.8 -5,-0.3 -2,-0.2 0.914 111.0 48.9 -61.2 -43.4 -15.2 67.0 19.4 190 206 A K H X S+ 0 0 45 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.829 111.9 48.3 -67.5 -34.1 -15.7 63.2 19.8 191 207 A V H >X S+ 0 0 1 -4,-1.9 4,-2.5 -5,-0.2 3,-0.7 0.934 113.0 47.8 -70.1 -45.8 -16.3 63.5 23.6 192 208 A R H 3X S+ 0 0 123 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.806 102.0 64.9 -65.5 -28.2 -18.8 66.3 23.1 193 209 A A H 3< S+ 0 0 78 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.866 116.7 27.4 -62.6 -35.3 -20.6 64.4 20.3 194 210 A V H << S+ 0 0 84 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.743 128.7 39.6 -99.6 -26.8 -21.6 61.7 22.9 195 211 A R H < S- 0 0 92 -4,-2.5 -3,-0.2 1,-0.3 -2,-0.2 0.621 88.5-157.7 -96.9 -16.4 -21.7 63.7 26.2 196 212 A G < 0 0 38 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.1 -0.446 360.0 360.0 74.9-145.8 -23.3 66.9 24.8 197 213 A S 0 0 173 -2,-0.1 -1,-0.1 -4,-0.1 -5,-0.0 -0.556 360.0 360.0 66.2 360.0 -22.7 70.1 26.9