==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 28-NOV-95 1XZJ . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR S.LONGHI,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8491.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 12.7 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 . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 15.2 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 2 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 . 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 0 241 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-120.3 4.8 67.2 33.0 2 18 A T + 0 0 40 30,-0.1 29,-2.2 1,-0.1 30,-2.2 0.515 360.0 63.6 -77.5 -6.6 5.9 63.9 31.4 3 19 A T + 0 0 78 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.981 57.1 162.6-122.5 121.2 4.4 61.7 34.1 4 20 A R + 0 0 35 -2,-0.5 52,-2.3 49,-0.0 3,-0.1 -0.987 11.6 166.2-137.1 126.1 0.6 61.7 34.8 5 21 A D B > +A 55 0A 49 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.267 23.9 142.6-130.3 46.8 -1.1 58.9 36.8 6 22 A D H > S+ 0 0 34 48,-2.2 4,-1.5 1,-0.2 49,-0.2 0.835 73.6 48.2 -59.7 -37.4 -4.5 60.6 37.4 7 23 A L H 4 S+ 0 0 0 47,-0.2 -1,-0.2 2,-0.2 48,-0.1 0.941 114.7 44.2 -69.1 -48.8 -6.5 57.4 37.0 8 24 A I H 4 S+ 0 0 76 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.903 122.7 38.3 -62.0 -40.4 -4.3 55.4 39.3 9 25 A N H < S+ 0 0 124 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.671 96.0 115.2 -83.0 -22.3 -4.2 58.2 41.9 10 26 A G < - 0 0 13 -4,-1.5 2,-0.5 -5,-0.3 5,-0.1 -0.183 69.0-117.6 -60.1 141.0 -7.8 59.2 41.4 11 27 A N > - 0 0 113 3,-0.3 3,-1.6 1,-0.2 -1,-0.1 -0.649 12.4-149.4 -80.0 122.6 -10.5 59.0 44.0 12 28 A S G > S+ 0 0 72 -2,-0.5 3,-0.8 1,-0.3 -1,-0.2 0.801 97.5 61.0 -59.3 -31.1 -13.3 56.6 42.9 13 29 A A G 3 S+ 0 0 105 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.707 113.1 37.0 -70.9 -19.9 -15.8 58.8 44.9 14 30 A S G < S+ 0 0 80 -3,-1.6 -1,-0.3 2,-0.0 -3,-0.3 -0.431 83.0 177.3-132.0 61.1 -15.0 61.7 42.6 15 31 A a < - 0 0 45 -3,-0.8 2,-0.1 77,-0.1 -3,-0.1 -0.297 29.8-118.6 -63.6 145.4 -14.4 60.3 39.2 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.404 17.3-126.4 -78.1 161.0 -13.7 62.6 36.3 17 33 A D S S+ 0 0 88 34,-0.9 80,-2.9 1,-0.2 2,-0.4 0.739 95.6 40.1 -78.3 -26.9 -16.2 62.7 33.4 18 34 A V E -bc 52 97A 2 33,-1.6 35,-2.7 78,-0.2 2,-0.5 -0.990 65.6-167.1-129.0 133.3 -13.4 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.3 80,-2.1 -2,-0.4 2,-0.5 -0.980 6.3-163.4-124.0 121.8 -10.4 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.1 35,-2.9 -2,-0.5 2,-0.5 -0.916 2.3-168.9-108.0 124.7 -7.5 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.2 80,-1.5 -2,-0.5 2,-0.4 -0.969 12.3-177.2-116.4 121.9 -5.0 57.0 28.3 22 38 A F E -bc 56 101A 0 33,-2.1 35,-2.0 -2,-0.5 2,-0.5 -0.968 17.9-153.4-128.2 137.1 -1.9 57.7 26.3 23 39 A A E - c 0 102A 0 78,-2.1 80,-1.9 -2,-0.4 83,-0.1 -0.916 20.7-139.0-111.0 124.3 1.1 55.6 25.2 24 40 A R - 0 0 16 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.109 21.3 -99.7 -74.1 171.5 4.4 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.5 80,-0.2 79,-0.1 -0.232 57.1 -58.2 -84.0 179.4 6.9 56.6 21.7 26 42 A S T 3 S- 0 0 21 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.313 118.6 -0.0 -63.3 136.1 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 113 36,-2.9 -1,-0.2 35,-0.2 37,-0.1 0.505 95.5 143.9 65.5 7.6 12.8 55.8 24.3 28 44 A E < - 0 0 30 -3,-1.5 -1,-0.2 35,-0.1 2,-0.1 -0.387 47.0-110.2 -77.7 158.9 10.6 58.6 25.6 29 45 A T S > S- 0 0 92 -3,-0.1 4,-1.8 -2,-0.1 3,-0.5 -0.382 71.1 -2.2 -88.7 166.6 10.5 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 -0.270 104.4 -67.8 55.0-145.9 7.9 59.5 32.0 31 47 A N T 4 S+ 0 0 7 -29,-2.2 26,-0.9 2,-0.1 -7,-0.4 0.332 131.9 47.6-120.6 6.4 4.7 57.9 30.8 32 48 A L T > S- 0 0 0 -30,-2.2 4,-1.6 -3,-0.5 3,-0.5 0.620 82.8-170.8-116.2 -24.8 3.6 60.7 28.4 33 49 A G T < - 0 0 1 -4,-1.8 -2,-0.1 -31,-0.6 -1,-0.1 -0.195 53.2 -33.4 67.3-152.6 6.7 61.4 26.4 34 50 A T T 4 S+ 0 0 93 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.765 137.4 33.7 -77.8 -32.0 7.1 64.4 24.0 35 51 A L T > S+ 0 0 10 -3,-0.5 4,-1.5 2,-0.1 3,-0.4 0.768 100.4 73.4 -95.7 -33.1 3.5 64.7 22.7 36 52 A G H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 5,-0.2 0.860 91.9 55.3 -52.3 -46.3 1.3 63.7 25.6 37 53 A P H > S+ 0 0 31 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.897 106.6 51.8 -57.4 -39.8 1.7 66.8 27.7 38 54 A S H > S+ 0 0 36 -3,-0.4 4,-1.3 -4,-0.3 -2,-0.2 0.887 112.0 45.6 -63.3 -41.0 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 3,-0.2 0.955 111.9 53.0 -67.4 -45.4 -2.6 67.1 24.4 40 56 A A H X S+ 0 0 1 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.897 103.9 54.9 -56.4 -47.9 -3.2 67.0 28.1 41 57 A S H X S+ 0 0 65 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.898 110.7 45.9 -54.2 -43.6 -3.0 70.8 28.6 42 58 A N H X S+ 0 0 59 -4,-1.3 4,-1.7 -3,-0.2 -1,-0.2 0.810 110.4 52.5 -72.0 -31.6 -5.6 71.4 25.9 43 59 A L H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 5,-0.4 0.905 108.9 50.6 -70.1 -40.4 -7.9 68.7 27.3 44 60 A E H X S+ 0 0 32 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.855 107.9 54.0 -63.8 -36.2 -7.7 70.3 30.8 45 61 A S H < S+ 0 0 103 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.898 114.6 40.3 -63.4 -41.7 -8.6 73.7 29.2 46 62 A A H < S+ 0 0 33 -4,-1.7 -2,-0.2 1,-0.1 -1,-0.2 0.866 131.4 22.6 -76.4 -41.6 -11.7 72.2 27.6 47 63 A F H < S- 0 0 47 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.520 109.2-113.9-104.4 -9.4 -13.0 70.0 30.4 48 64 A G >X - 0 0 31 -4,-2.0 3,-1.3 -5,-0.4 4,-1.0 0.190 34.0 -80.2 87.1 150.6 -11.3 71.6 33.4 49 65 A K T 34 S+ 0 0 122 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.833 133.6 40.9 -53.5 -39.2 -8.6 70.1 35.7 50 66 A D T 34 S+ 0 0 151 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.549 106.5 66.6 -88.2 -6.4 -11.2 68.1 37.7 51 67 A G T <4 S+ 0 0 14 -3,-1.3 -33,-1.6 -35,-0.2 -34,-0.9 0.677 103.3 40.1 -87.6 -17.7 -13.2 67.2 34.6 52 68 A V E < - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.3 -33,-0.2 -0.992 63.7-150.0-138.5 137.3 -10.5 65.0 32.9 53 69 A W E - b 0 19A 25 -35,-2.7 -33,-3.1 -2,-0.4 2,-0.5 -0.921 13.4-153.4-105.2 128.7 -8.0 62.4 34.2 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.904 17.2 178.7-102.4 123.9 -4.8 62.1 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.1 -2,-0.5 -50,-0.2 -0.957 11.6-159.9-133.9 115.3 -3.1 58.7 32.4 56 72 A G E - b 0 22A 0 -52,-2.3 2,-1.0 -2,-0.4 -33,-0.2 -0.494 30.4-109.2 -86.9 158.6 0.1 57.6 30.7 57 73 A V + 0 0 0 -35,-2.0 -33,-0.3 -26,-0.9 25,-0.1 -0.796 60.2 141.0 -91.6 104.5 1.0 54.0 30.1 58 74 A G > + 0 0 15 -2,-1.0 3,-2.5 23,-0.1 5,-0.1 0.204 30.9 72.1-110.6-126.3 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 45 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.246 116.7 4.6 52.3-122.4 4.6 50.1 34.5 60 76 A A T 3 S+ 0 0 38 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.616 106.6 99.9 -70.3 -15.3 5.6 47.3 32.2 61 77 A Y < + 0 0 1 -3,-2.5 -1,-0.1 1,-0.2 17,-0.0 -0.648 42.4 168.3 -79.8 100.7 5.7 49.5 29.1 62 78 A R - 0 0 158 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.453 39.9-133.5 -87.2 -11.9 9.4 50.2 28.8 63 79 A A - 0 0 2 1,-0.2 -36,-2.9 -37,-0.1 2,-0.5 0.896 35.2-175.9 54.0 48.3 9.0 51.8 25.3 64 80 A T > - 0 0 67 -38,-0.2 3,-1.7 1,-0.1 4,-0.3 -0.645 26.5-138.5 -79.8 122.9 12.0 49.7 24.1 65 81 A L G > S+ 0 0 102 -2,-0.5 3,-1.8 1,-0.3 4,-0.2 0.849 99.3 58.8 -47.5 -46.2 13.0 50.5 20.5 66 82 A G G > S+ 0 0 51 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.763 89.4 72.5 -60.1 -26.4 13.7 46.9 19.6 67 83 A D G X S+ 0 0 40 -3,-1.7 3,-1.6 1,-0.3 -1,-0.3 0.645 76.0 80.3 -66.3 -12.5 10.1 45.9 20.4 68 84 A N G < S+ 0 0 16 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.785 89.3 57.2 -62.0 -25.9 8.9 47.7 17.3 69 85 A A G < S+ 0 0 81 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.469 82.6 104.6 -84.1 -8.7 10.0 44.6 15.4 70 86 A L S X S- 0 0 69 -3,-1.6 3,-2.3 -4,-0.1 5,-0.1 -0.392 91.8 -94.0 -69.6 158.1 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.829 124.6 34.8 -40.0 -50.9 4.7 40.8 15.7 72 88 A R T 3 S- 0 0 81 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.421 118.0-104.5 -92.5 8.1 2.3 43.4 17.0 73 89 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 1,-0.2 36,-0.2 0.578 98.6 43.2 83.0 8.2 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 95.2 -75.5-166.0 175.9 5.2 46.1 20.8 75 91 A S > - 0 0 23 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.485 30.7-122.5 -85.5 159.3 5.7 43.5 23.6 76 92 A S H > S+ 0 0 103 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.874 113.6 56.7 -64.0 -38.6 3.0 41.3 25.1 77 93 A A H > S+ 0 0 53 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.890 105.4 50.4 -61.5 -39.2 3.8 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.921 109.2 50.7 -66.6 -41.5 3.1 46.3 27.3 79 95 A I H X S+ 0 0 9 -4,-1.8 4,-2.6 1,-0.2 5,-0.2 0.928 109.0 51.9 -61.0 -43.9 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 203 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.898 108.4 52.5 -59.9 -39.1 -1.2 43.6 29.2 81 97 A E H X S+ 0 0 51 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.931 112.1 43.1 -64.0 -46.5 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 5,-0.2 0.894 111.9 54.0 -70.2 -37.7 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 30 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.924 106.9 53.0 -59.7 -43.7 -5.4 46.5 28.8 84 100 A G H X S+ 0 0 19 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.823 106.4 52.7 -61.7 -32.5 -5.2 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.918 109.0 47.7 -71.0 -42.6 -5.5 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.905 113.8 50.2 -62.3 -39.1 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 93 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.919 108.9 50.3 -65.8 -41.6 -9.9 47.8 32.8 88 104 A Q H X S+ 0 0 83 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.889 110.6 50.3 -62.2 -39.3 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 7,-0.2 0.921 109.9 50.1 -64.9 -43.9 -10.9 52.9 34.3 90 106 A N H < S+ 0 0 45 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.856 117.3 40.0 -62.9 -38.8 -14.0 50.8 33.6 91 107 A T H < S+ 0 0 115 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.924 119.9 42.4 -77.4 -47.5 -14.1 49.5 37.1 92 108 A K H < S+ 0 0 52 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.881 132.9 18.0 -68.5 -39.6 -13.2 52.7 39.0 93 109 A a >< + 0 0 4 -4,-2.5 3,-1.8 -5,-0.3 -1,-0.2 -0.589 64.8 171.9-136.4 75.9 -15.4 55.1 36.9 94 110 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.739 80.9 50.5 -58.4 -21.7 -18.1 53.2 34.9 95 111 A D T 3 S+ 0 0 144 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.468 85.5 108.9 -96.8 -0.8 -19.8 56.4 33.7 96 112 A A < - 0 0 8 -3,-1.8 2,-0.4 -7,-0.2 -78,-0.2 -0.431 68.6-126.6 -76.7 147.4 -16.7 58.1 32.4 97 113 A T E -c 18 0A 17 -80,-2.9 -78,-2.3 -2,-0.1 2,-0.3 -0.802 29.0-142.5 -89.4 135.4 -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 -0.721 20.6 179.6-102.8 152.8 -12.8 57.2 27.5 99 115 A I E -c 20 0A 0 -80,-2.1 -78,-2.2 -2,-0.3 2,-0.3 -0.971 9.5-173.0-142.3 152.0 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.1 29,-1.9 -2,-0.3 2,-0.3 -0.916 10.1 165.3-144.7 169.8 -7.0 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.1 -2,-0.3 2,-0.3 -0.979 7.6-170.4-173.5 169.2 -3.9 57.8 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.5 -2,-0.3 2,-0.4 -0.974 15.3-136.5-167.2 158.7 -0.4 56.8 21.2 103 119 A Y E > - d 0 131A 17 -80,-1.9 3,-2.3 -2,-0.3 29,-0.2 -0.986 66.3 -39.8-127.1 131.6 2.8 57.8 19.3 104 120 A S T >> S+ 0 0 10 27,-2.7 4,-1.6 -2,-0.4 3,-1.3 -0.315 139.4 8.3 58.7-121.6 5.1 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 0.872 133.2 58.3 -56.6 -35.0 5.4 52.3 19.3 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.3 -82,-0.3 -1,-0.3 0.757 101.3 54.4 -64.9 -26.8 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.3 4,-2.4 24,-0.2 -1,-0.2 0.882 109.9 46.1 -73.4 -39.7 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 0.903 113.7 50.6 -65.8 -42.4 0.9 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 -36,-0.2 5,-0.2 0.926 109.9 48.9 -60.3 -45.8 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.936 113.3 47.6 -61.3 -43.4 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.907 113.3 46.9 -64.4 -44.4 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.919 114.3 47.6 -64.1 -44.5 -3.1 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.3 2,-0.2 -2,-0.2 0.921 112.2 48.3 -61.8 -48.0 -4.8 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.5 3,-0.3 -5,-0.2 -1,-0.2 0.902 109.7 53.8 -62.6 -38.4 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 67 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.899 113.9 41.5 -62.4 -40.5 -8.2 45.2 19.4 116 132 A D H < S+ 0 0 75 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.606 92.4 114.6 -82.4 -16.7 -7.9 42.8 22.3 117 133 A L S < S- 0 0 5 -4,-1.3 2,-0.1 -3,-0.3 -3,-0.0 -0.184 80.5 -97.9 -58.5 145.9 -10.2 44.8 24.6 118 134 A D >> - 0 0 85 1,-0.1 4,-2.5 4,-0.1 3,-1.0 -0.449 38.2-124.4 -59.9 135.1 -13.6 43.4 25.8 119 135 A S H 3> S+ 0 0 64 1,-0.3 4,-2.6 2,-0.2 -1,-0.1 0.823 107.1 61.4 -56.5 -34.9 -16.1 45.0 23.5 120 136 A A H 34 S+ 0 0 58 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.859 112.8 37.7 -62.9 -32.9 -18.1 46.6 26.3 121 137 A I H X4 S+ 0 0 8 -3,-1.0 3,-2.2 2,-0.2 4,-0.3 0.909 113.5 55.1 -82.4 -44.7 -15.1 48.6 27.3 122 138 A R H >< S+ 0 0 27 -4,-2.5 3,-2.0 1,-0.3 -2,-0.2 0.887 101.2 61.0 -54.0 -40.6 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 101 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.576 95.3 62.3 -65.5 -10.8 -17.2 50.8 23.0 124 140 A K T < S+ 0 0 57 -3,-2.2 -26,-2.2 -5,-0.1 2,-1.2 0.497 76.4 98.6 -90.2 -9.3 -16.7 53.4 25.7 125 141 A I E < -d 98 0A 0 -3,-2.0 -26,-0.2 -4,-0.3 3,-0.1 -0.719 55.3-172.0 -82.7 100.7 -13.6 54.9 23.9 126 142 A A E - 0 0 4 -28,-2.4 2,-0.3 -2,-1.2 -27,-0.2 0.691 64.8 -1.8 -66.9 -24.4 -15.2 57.8 22.1 127 143 A G E - 0 0 0 -29,-0.5 -27,-2.1 -3,-0.1 2,-0.4 -0.950 57.9-160.0-167.6 145.8 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.5 24,-2.1 -2,-0.3 2,-0.4 -1.000 6.5-158.5-135.3 134.9 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-1.9 -27,-1.7 -2,-0.4 2,-0.5 -0.937 6.3-169.5-115.1 133.1 -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 -0.983 2.3-165.2-124.7 125.5 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.7 -2,-0.5 -24,-0.2 -0.935 76.6 -3.5-109.5 135.5 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.7 2,-0.6 -2,-0.4 -1,-0.2 0.939 85.9-154.4 49.4 51.4 3.3 58.1 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.3 -0.435 10.6-158.7 -64.5 106.6 1.3 54.8 13.4 134 150 A T T 3 S+ 0 0 4 -2,-0.6 4,-0.2 -30,-0.6 -1,-0.2 0.615 91.6 45.6 -64.7 -17.9 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 44 1,-0.1 4,-2.9 2,-0.1 6,-0.3 0.095 78.0 117.5-110.2 20.6 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 35 -3,-1.9 5,-2.8 25,-0.4 6,-0.3 0.925 81.4 35.6 -53.9 -51.8 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 73 24,-0.3 3,-1.4 -4,-0.3 -1,-0.2 0.954 118.1 51.5 -70.3 -45.3 0.0 50.3 6.1 138 154 A Q T 345S+ 0 0 85 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.866 118.9 36.5 -59.3 -39.9 -0.4 46.8 7.6 139 155 A N T ><5S- 0 0 54 -4,-2.9 3,-1.4 3,-0.1 -1,-0.3 0.262 110.1-119.8 -97.3 8.7 -3.8 47.7 9.2 140 156 A R T < 5S- 0 0 176 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.864 71.2 -55.5 55.3 40.4 -4.9 50.0 6.3 141 157 A G T 3 - 0 0 1 3,-0.4 3,-1.8 -2,-0.2 -31,-0.1 -0.980 47.2-106.4-110.8 122.4 -7.5 49.9 14.5 144 160 A P T 3 S+ 0 0 33 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.247 99.5 8.1 -53.6 137.8 -8.9 46.3 14.2 145 161 A N T 3 S+ 0 0 109 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.598 109.5 104.3 67.4 15.7 -12.5 46.0 15.7 146 162 A Y S < S- 0 0 3 -3,-1.8 -3,-0.4 -23,-0.0 -1,-0.2 -0.981 76.1-104.6-130.7 136.6 -12.8 49.8 16.1 147 163 A P > - 0 0 45 0, 0.0 3,-1.0 0, 0.0 4,-0.2 -0.274 15.0-135.6 -63.2 143.5 -14.8 52.2 13.9 148 164 A A G > S+ 0 0 53 1,-0.2 3,-1.5 2,-0.2 -2,-0.0 0.840 102.6 62.7 -63.8 -34.5 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.726 105.2 47.0 -66.8 -19.0 -15.2 57.5 12.5 150 166 A R G < S+ 0 0 64 -3,-1.0 -22,-2.5 -23,-0.1 2,-0.4 0.344 102.1 83.0-100.4 4.6 -13.7 57.3 16.0 151 167 A T E < -e 128 0A 18 -3,-1.5 2,-0.4 -24,-0.2 -22,-0.2 -0.879 51.6-176.6-113.5 137.9 -10.2 57.0 14.7 152 168 A K E -e 129 0A 77 -24,-2.1 -22,-2.5 -2,-0.4 2,-0.4 -0.965 8.1-164.9-133.2 121.9 -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 -0.885 7.0-162.6-109.8 131.2 -4.4 59.0 12.2 154 170 A F E +e 131 0A 17 -24,-3.1 -22,-2.7 -2,-0.4 2,-0.5 -0.955 22.3 162.0-111.8 105.6 -1.6 61.6 11.8 155 171 A b - 0 0 43 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.968 28.2-142.4-129.4 109.8 1.0 60.2 9.4 156 172 A N > - 0 0 47 -2,-0.5 3,-2.2 15,-0.2 6,-0.2 -0.437 27.6-100.2 -72.1 148.7 3.4 62.7 7.9 157 173 A T T 3 S+ 0 0 145 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.468 114.4 25.0 -66.4 129.8 4.6 62.5 4.3 158 174 A G T 3 S+ 0 0 43 1,-0.3 2,-1.2 -2,-0.2 -1,-0.3 0.454 83.1 129.7 94.1 -4.9 8.0 61.0 4.4 159 175 A D X - 0 0 3 -3,-2.2 3,-2.0 12,-0.2 4,-0.4 -0.771 45.0-161.8 -85.1 99.1 7.4 59.2 7.8 160 176 A L G > >S+ 0 0 64 -2,-1.2 5,-2.1 1,-0.3 3,-1.1 0.729 81.1 67.0 -57.3 -25.1 8.6 55.8 6.7 161 177 A V G > 5S+ 0 0 2 6,-0.3 3,-0.7 1,-0.2 -25,-0.4 0.746 96.7 56.9 -70.6 -17.6 6.9 53.9 9.6 162 178 A b G < 5S+ 0 0 10 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.622 104.8 54.2 -85.5 -8.0 3.6 54.9 8.0 163 179 A T G < 5S- 0 0 97 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.103 129.8 -84.3-117.0 24.3 4.6 53.2 4.9 164 180 A G T < 5S+ 0 0 37 -3,-0.7 -3,-0.2 1,-0.3 2,-0.2 0.492 94.4 107.4 91.7 4.4 5.5 49.8 6.2 165 181 A S < - 0 0 38 -5,-2.1 -1,-0.3 2,-0.1 -2,-0.1 -0.544 60.5-145.2-107.9 170.1 9.1 50.4 7.3 166 182 A L + 0 0 86 -2,-0.2 2,-0.4 -3,-0.1 -5,-0.1 0.123 60.1 122.4-119.7 18.3 10.8 50.7 10.7 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.674 58.1-137.7 -82.4 134.4 13.3 53.4 9.6 168 184 A V + 0 0 82 -2,-0.4 2,-0.2 -8,-0.1 -9,-0.1 -0.850 30.3 171.5 -98.1 111.3 13.1 56.6 11.7 169 185 A A > - 0 0 30 -2,-0.7 3,-1.9 -11,-0.1 4,-0.4 -0.671 48.9 -89.5-111.3 170.1 13.4 59.7 9.5 170 186 A A G > S+ 0 0 77 1,-0.3 3,-1.9 -2,-0.2 -11,-0.1 0.821 120.0 61.9 -51.3 -42.1 12.9 63.4 10.3 171 187 A P G > S+ 0 0 39 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.748 93.1 66.7 -59.5 -21.3 9.1 63.5 9.6 172 188 A H G < S+ 0 0 5 -3,-1.9 3,-0.2 1,-0.3 -2,-0.2 0.716 101.8 48.4 -69.3 -20.5 8.6 60.9 12.3 173 189 A L G < S+ 0 0 120 -3,-1.9 3,-0.3 -4,-0.4 -1,-0.3 0.180 92.3 84.6-104.2 16.1 9.7 63.6 14.9 174 190 A A < + 0 0 51 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.165 49.5 105.7-114.5 41.6 7.5 66.3 13.5 175 191 A Y > + 0 0 1 -3,-0.2 4,-2.2 1,-0.2 3,-0.2 0.396 44.8 104.9-100.6 5.7 4.1 65.7 15.2 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.5 1,-0.2 5,-0.2 0.906 80.2 48.2 -50.0 -55.3 4.4 68.7 17.6 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.863 111.1 52.0 -56.8 -38.1 1.9 70.9 15.8 178 194 A D H 4>S+ 0 0 35 -3,-0.2 5,-2.5 1,-0.2 3,-0.2 0.898 108.5 50.1 -65.9 -40.5 -0.7 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 0.779 112.1 49.2 -68.3 -28.0 -0.5 67.3 19.2 180 196 A R H <5S+ 0 0 144 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.714 130.7 2.7 -83.3 -23.0 -1.1 71.0 20.0 181 197 A G T X5S+ 0 0 27 -4,-1.3 4,-2.3 -3,-0.2 5,-0.2 0.592 124.5 33.3-127.0 -80.8 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 45 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.802 113.9 55.4 -58.1 -34.2 -5.9 68.9 15.6 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.896 114.8 57.5 -63.7 -31.7 -7.0 67.5 21.0 185 201 A E H X S+ 0 0 126 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.941 108.8 45.5 -59.0 -46.8 -9.6 69.2 18.7 186 202 A F H X S+ 0 0 24 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.938 113.7 48.8 -60.5 -49.6 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.908 112.2 47.9 -59.1 -45.3 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 25 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.917 112.2 50.2 -62.4 -43.2 -12.8 67.1 22.4 189 205 A E H X S+ 0 0 102 -4,-2.2 4,-2.1 -5,-0.3 -2,-0.2 0.917 110.7 48.7 -62.7 -43.9 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 45 -4,-2.6 4,-0.8 2,-0.2 -1,-0.2 0.831 112.1 48.8 -67.3 -34.2 -15.7 63.2 19.8 191 207 A V H >X S+ 0 0 1 -4,-1.9 4,-2.6 -5,-0.2 3,-0.7 0.935 112.8 47.1 -69.4 -46.0 -16.3 63.5 23.6 192 208 A R H 3X S+ 0 0 105 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.839 102.3 65.9 -65.2 -30.1 -18.9 66.3 23.1 193 209 A A H 3< S+ 0 0 79 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.847 116.7 25.7 -60.4 -34.3 -20.6 64.3 20.4 194 210 A V H << S+ 0 0 84 -4,-0.8 -2,-0.2 -3,-0.7 -1,-0.2 0.731 129.4 40.6-102.5 -25.4 -21.6 61.7 22.9 195 211 A R H < S- 0 0 102 -4,-2.6 2,-0.3 1,-0.4 -3,-0.2 0.690 93.1-140.8 -96.4 -17.3 -21.7 63.7 26.1 196 212 A G < 0 0 42 -4,-2.4 -1,-0.4 -5,-0.3 -2,-0.1 -0.670 360.0 360.0 86.0-148.9 -23.3 66.8 24.9 197 213 A S 0 0 149 -2,-0.3 -4,-0.0 -3,-0.1 -3,-0.0 0.175 360.0 360.0-154.2 360.0 -21.7 69.9 26.5