==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE ESTERASE 18-FEB-97 1CEX . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR S.LONGHI,M.CZJZEK,V.LAMZIN,A.NICOLAS,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8431.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 67.0 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 . 7 3.6 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 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 0 205 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-122.6 4.8 67.3 33.1 2 18 A T + 0 0 39 1,-0.1 30,-2.4 30,-0.1 29,-2.0 0.505 360.0 62.2 -87.9 -6.5 5.8 64.0 31.5 3 19 A T + 0 0 79 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.985 56.8 166.5-120.7 124.8 4.3 61.7 34.1 4 20 A R + 0 0 40 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.992 11.4 166.6-136.3 128.6 0.6 61.6 34.8 5 21 A D B > +A 55 0A 49 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.315 24.3 142.1-127.6 42.5 -1.2 58.9 36.8 6 22 A D H > S+ 0 0 34 48,-2.2 4,-1.4 1,-0.2 49,-0.2 0.829 72.8 47.6 -65.2 -32.6 -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 0.939 114.9 44.4 -70.4 -47.9 -6.5 57.4 37.0 8 24 A I H 4 S+ 0 0 73 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.915 123.4 37.7 -61.1 -42.5 -4.3 55.3 39.4 9 25 A N H < S+ 0 0 125 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.720 96.0 107.5 -81.5 -21.0 -4.2 58.2 41.9 10 26 A G S < S- 0 0 15 -4,-1.4 2,-0.5 -5,-0.3 5,-0.1 -0.134 72.0-115.1 -71.7 148.5 -7.8 59.4 41.5 11 27 A N > - 0 0 115 3,-0.2 3,-1.8 1,-0.2 -1,-0.1 -0.715 13.6-147.2 -81.5 128.8 -10.6 58.9 44.0 12 28 A S G > S+ 0 0 76 -2,-0.5 3,-0.9 1,-0.3 -1,-0.2 0.796 98.6 62.0 -73.4 -13.7 -13.4 56.7 42.8 13 29 A A G 3 S+ 0 0 103 1,-0.3 -1,-0.3 -3,-0.0 -2,-0.0 0.659 112.3 38.5 -79.2 -5.5 -15.9 58.7 44.7 14 30 A S G < S+ 0 0 79 -3,-1.8 -1,-0.3 2,-0.0 -3,-0.2 -0.251 84.9 174.5-130.4 46.9 -14.9 61.7 42.7 15 31 A a < - 0 0 45 -3,-0.9 2,-0.1 77,-0.2 -3,-0.1 -0.174 30.7-117.7 -59.2 147.4 -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 -0.401 15.8-127.5 -69.1 158.0 -13.7 62.6 36.2 17 33 A D S S+ 0 0 89 34,-0.6 80,-2.7 33,-0.2 2,-0.4 0.709 95.3 37.0 -75.9 -28.5 -16.2 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.4 35,-2.3 78,-0.2 2,-0.4 -0.996 66.1-166.5-133.0 134.2 -13.5 61.9 30.8 19 35 A I E -bc 53 98A 0 78,-2.2 80,-2.1 -2,-0.4 2,-0.5 -0.992 6.0-161.5-127.0 124.8 -10.4 59.7 31.1 20 36 A F E -bc 54 99A 0 33,-2.9 35,-2.7 -2,-0.4 2,-0.5 -0.938 2.5-167.8-109.8 121.8 -7.6 59.8 28.6 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.8 -2,-0.5 2,-0.4 -0.956 14.0-177.8-113.8 122.8 -5.1 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-2.1 -2,-0.5 2,-0.5 -0.977 18.4-154.2-133.1 135.4 -2.0 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.1 80,-1.9 -2,-0.4 9,-0.1 -0.927 19.6-139.3-114.5 127.3 1.0 55.6 25.2 24 40 A R - 0 0 4 -2,-0.5 82,-0.2 7,-0.4 9,-0.1 -0.097 21.9 -98.9 -77.3 170.8 4.4 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.7 80,-0.2 79,-0.2 -0.255 56.0 -61.2 -83.9 173.8 6.9 56.6 21.7 26 42 A S T 3 S+ 0 0 20 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.314 118.6 2.9 -58.4 136.5 10.1 54.6 21.8 27 43 A T T 3 S+ 0 0 113 36,-2.7 -1,-0.3 35,-0.3 37,-0.1 0.484 95.8 143.3 69.9 5.3 12.8 55.8 24.2 28 44 A E < - 0 0 30 -3,-1.7 -1,-0.2 35,-0.1 2,-0.1 -0.371 46.9-111.9 -80.4 159.8 10.6 58.6 25.5 29 45 A T > - 0 0 91 -3,-0.1 4,-2.0 -2,-0.1 3,-0.4 -0.381 69.9 -2.8 -92.2 162.6 10.5 59.7 29.1 30 46 A G T 4 S- 0 0 31 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.275 103.8 -67.1 61.4-148.5 7.9 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-2.0 26,-0.7 2,-0.1 -7,-0.4 0.381 133.1 45.2-115.9 2.8 4.6 58.0 30.8 32 48 A L T > S- 0 0 0 -30,-2.4 4,-1.7 -3,-0.4 3,-0.5 0.563 82.5-172.5-116.2 -18.2 3.6 60.8 28.4 33 49 A G T < - 0 0 1 -4,-2.0 -1,-0.1 -31,-0.6 -2,-0.1 -0.188 54.7 -31.8 58.1-147.6 6.8 61.5 26.4 34 50 A T T 4 S+ 0 0 96 1,-0.1 4,-0.2 2,-0.1 -1,-0.2 0.773 137.0 32.8 -82.3 -31.6 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,-0.5 0.730 100.5 73.8 -97.9 -32.9 3.5 64.8 22.7 36 52 A G H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.881 91.0 55.7 -57.1 -40.3 1.3 63.7 25.6 37 53 A P H > S+ 0 0 20 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.882 106.4 52.4 -61.4 -36.2 1.7 66.8 27.7 38 54 A S H > S+ 0 0 38 -3,-0.5 4,-1.4 -4,-0.2 -2,-0.2 0.902 111.4 45.6 -64.2 -45.6 0.5 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-2.1 1,-0.2 3,-0.2 0.958 112.0 53.2 -61.8 -46.3 -2.6 67.0 24.4 40 56 A A H X S+ 0 0 2 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.884 104.4 53.3 -58.2 -46.2 -3.2 66.9 28.1 41 57 A S H X S+ 0 0 65 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.878 110.5 47.9 -59.1 -40.2 -3.1 70.7 28.6 42 58 A N H X S+ 0 0 60 -4,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.867 110.1 51.4 -71.8 -32.9 -5.7 71.2 25.9 43 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.3 0.925 108.9 51.9 -67.9 -40.5 -8.0 68.6 27.3 44 60 A E H X S+ 0 0 31 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.868 107.5 52.9 -61.5 -39.6 -7.8 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 0.853 114.6 41.4 -62.1 -37.1 -8.7 73.6 29.1 46 62 A A H < S+ 0 0 33 -4,-1.5 -2,-0.2 1,-0.1 -1,-0.2 0.862 130.3 23.1 -77.4 -43.7 -11.8 72.1 27.5 47 63 A F H < S- 0 0 47 -4,-2.5 -3,-0.2 1,-0.1 -2,-0.2 0.556 109.0-110.8-104.7 -12.3 -13.1 69.9 30.4 48 64 A G >X - 0 0 33 -4,-2.2 4,-0.9 -5,-0.3 3,-0.8 0.089 34.7 -83.7 88.5 150.9 -11.5 71.6 33.5 49 65 A K T 34 S+ 0 0 131 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.874 132.7 43.9 -61.9 -31.8 -8.8 70.1 35.6 50 66 A D T 34 S+ 0 0 151 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.606 106.1 63.2 -89.0 -6.5 -11.3 68.2 37.6 51 67 A G T <4 S+ 0 0 12 -3,-0.8 -33,-1.4 -35,-0.2 -34,-0.6 0.653 103.1 45.0 -90.6 -12.1 -13.3 67.0 34.6 52 68 A V E < - b 0 18A 0 -4,-0.9 2,-0.5 -3,-0.3 -33,-0.2 -0.996 63.5-153.7-136.5 136.8 -10.6 65.0 32.9 53 69 A W E - b 0 19A 24 -35,-2.3 -33,-2.9 -2,-0.4 2,-0.5 -0.935 12.1-153.3-107.1 127.7 -8.1 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 -0.918 17.1 177.1-102.9 124.2 -4.8 62.0 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.7 -33,-2.1 -2,-0.5 -50,-0.2 -0.955 12.1-159.2-135.1 112.6 -3.2 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 -0.523 31.2-106.8 -80.8 160.6 -0.0 57.5 30.7 57 73 A V + 0 0 0 -35,-2.1 -33,-0.3 -26,-0.7 25,-0.1 -0.765 60.3 142.9 -90.3 105.9 0.9 53.9 30.1 58 74 A G > + 0 0 11 -2,-0.9 3,-2.4 23,-0.1 -1,-0.1 0.181 31.5 70.9-111.1-131.0 3.8 53.2 32.5 59 75 A G T 3 S+ 0 0 51 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.225 116.7 3.7 58.1-126.5 4.5 50.0 34.4 60 76 A A T 3 S+ 0 0 46 17,-0.2 2,-1.2 1,-0.1 -1,-0.3 0.602 106.9 99.5 -70.7 -12.7 5.6 47.2 32.2 61 77 A Y < + 0 0 1 -3,-2.4 -1,-0.1 1,-0.2 13,-0.0 -0.672 41.7 167.1 -83.2 101.8 5.6 49.5 29.1 62 78 A R - 0 0 143 -2,-1.2 -35,-0.3 2,-0.1 -1,-0.2 0.463 41.1-132.1 -94.6 -4.1 9.3 50.3 28.8 63 79 A A - 0 0 2 1,-0.2 -36,-2.7 -37,-0.1 2,-0.4 0.893 35.6-176.8 55.2 46.4 9.0 51.8 25.2 64 80 A T > - 0 0 70 -38,-0.2 3,-1.7 1,-0.2 4,-0.4 -0.585 26.6-137.5 -83.1 127.4 12.0 49.8 24.1 65 81 A L G > S+ 0 0 102 -2,-0.4 3,-1.9 1,-0.3 4,-0.2 0.862 98.8 58.2 -52.6 -45.3 13.0 50.5 20.4 66 82 A G G > S+ 0 0 50 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.748 88.9 73.6 -63.2 -20.7 13.6 46.9 19.5 67 83 A D G X S+ 0 0 43 -3,-1.7 3,-1.4 1,-0.3 -1,-0.3 0.674 75.5 80.3 -70.5 -11.2 10.1 45.9 20.4 68 84 A N G < S+ 0 0 14 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.788 88.7 57.7 -59.5 -26.1 8.8 47.7 17.3 69 85 A A G < S+ 0 0 81 -3,-1.7 -1,-0.2 -4,-0.2 -2,-0.2 0.533 83.4 103.4 -83.6 -9.7 10.0 44.5 15.4 70 86 A L S X S- 0 0 70 -3,-1.4 3,-2.2 -4,-0.2 5,-0.1 -0.296 92.1 -92.7 -69.5 161.0 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.845 123.8 33.0 -44.1 -50.9 4.6 40.8 15.8 72 88 A R T 3 S- 0 0 82 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.390 117.6-103.5 -92.1 5.8 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 0.571 99.1 42.7 82.5 9.9 4.7 46.2 17.0 74 90 A T S S- 0 0 4 34,-0.2 -2,-0.5 -6,-0.1 -1,-0.2 -0.927 95.6 -74.1-164.1 178.0 5.2 46.1 20.8 75 91 A S > - 0 0 23 -2,-0.3 4,-1.8 1,-0.1 5,-0.2 -0.484 29.7-124.0 -84.9 155.9 5.6 43.6 23.6 76 92 A S H > S+ 0 0 93 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.874 112.8 56.9 -61.3 -36.9 2.9 41.4 25.1 77 93 A A H > S+ 0 0 48 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.874 105.3 51.0 -65.5 -35.2 3.7 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.900 108.1 51.9 -67.0 -42.5 3.0 46.3 27.3 79 95 A I H X S+ 0 0 9 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.924 108.4 51.8 -59.1 -43.8 -0.4 45.2 25.9 80 96 A R H X S+ 0 0 189 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.900 108.4 52.1 -61.7 -37.9 -1.3 43.7 29.2 81 97 A E H X S+ 0 0 55 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.945 112.6 43.2 -61.1 -51.4 -0.4 47.0 31.0 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 5,-0.2 0.923 112.2 53.1 -66.4 -40.8 -2.6 49.1 28.7 83 99 A L H X S+ 0 0 30 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.920 107.2 54.1 -55.3 -43.3 -5.5 46.6 28.8 84 100 A G H X S+ 0 0 32 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.832 105.8 51.9 -63.4 -34.2 -5.3 46.8 32.6 85 101 A L H X S+ 0 0 4 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.901 109.1 49.1 -69.5 -41.3 -5.6 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.918 112.6 49.0 -59.7 -41.6 -8.7 50.4 30.4 87 103 A Q H X S+ 0 0 99 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.909 109.8 51.5 -64.5 -41.3 -10.1 47.8 32.8 88 104 A Q H X S+ 0 0 57 -4,-2.2 4,-2.8 2,-0.2 5,-0.4 0.898 109.5 50.4 -60.3 -43.6 -9.3 50.0 35.8 89 105 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 7,-0.2 0.936 110.1 50.1 -59.9 -46.3 -11.0 52.9 34.2 90 106 A N H < S+ 0 0 45 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.841 117.2 40.1 -60.1 -37.0 -14.1 50.8 33.6 91 107 A T H < S+ 0 0 108 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.875 120.0 41.3 -83.1 -41.5 -14.3 49.6 37.2 92 108 A K H < S+ 0 0 44 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.908 132.7 19.4 -72.8 -41.3 -13.3 52.8 39.0 93 109 A a >< + 0 0 4 -4,-2.4 3,-1.7 -5,-0.4 -1,-0.2 -0.639 66.0 171.9-134.4 73.9 -15.4 55.1 36.9 94 110 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.722 79.9 49.4 -60.5 -25.3 -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 0.436 85.8 111.0 -95.9 -2.3 -19.9 56.3 33.7 96 112 A A < - 0 0 8 -3,-1.7 2,-0.4 -7,-0.2 -78,-0.2 -0.451 67.8-125.6 -71.4 147.3 -16.8 58.1 32.4 97 113 A T E -c 18 0A 17 -80,-2.7 -78,-2.2 -2,-0.1 2,-0.3 -0.778 28.8-142.0 -87.6 132.3 -16.2 58.6 28.6 98 114 A L E +cd 19 125A 2 26,-2.2 28,-2.6 -2,-0.4 29,-0.5 -0.717 20.7 179.3 -97.6 151.1 -12.8 57.2 27.5 99 115 A I E -cd 20 127A 1 -80,-2.1 -78,-2.1 -2,-0.3 2,-0.3 -0.966 9.7-170.4-141.4 155.5 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-1.9 -2,-0.3 2,-0.3 -0.939 9.8 167.6-144.6 163.9 -7.1 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.8 -78,-2.1 -2,-0.3 2,-0.3 -0.995 6.1-174.3-166.4 169.7 -3.9 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.5 -2,-0.3 2,-0.4 -0.967 15.6-139.0-167.8 158.8 -0.4 56.9 21.1 103 119 A Y E > - d 0 131A 16 -80,-1.9 3,-2.3 -2,-0.3 29,-0.2 -0.978 66.6 -38.5-122.5 131.0 2.7 57.9 19.2 104 120 A S T >> S+ 0 0 9 27,-2.6 4,-1.7 -2,-0.4 3,-1.2 -0.326 139.0 6.8 63.6-125.1 5.1 55.5 17.3 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.866 132.7 60.4 -53.9 -36.3 5.4 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.4 -82,-0.2 -1,-0.3 0.792 100.0 53.9 -63.5 -28.4 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.2 4,-2.3 24,-0.3 -1,-0.2 0.902 109.2 47.7 -68.7 -42.9 0.3 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.907 112.6 50.5 -59.7 -42.3 0.9 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 -36,-0.2 5,-0.3 0.933 109.7 48.9 -63.7 -44.7 0.3 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.932 113.0 48.6 -59.3 -45.8 -3.0 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.909 113.3 45.7 -62.4 -44.9 -4.1 49.7 18.4 112 128 A A H X S+ 0 0 5 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.900 113.8 49.0 -65.8 -42.4 -3.3 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.6 4,-1.3 -5,-0.2 -2,-0.2 0.930 111.7 48.2 -65.0 -43.8 -4.8 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.5 3,-0.4 -5,-0.3 -2,-0.2 0.915 109.4 53.9 -64.9 -38.2 -8.1 48.2 21.7 115 131 A E H < S+ 0 0 68 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.876 114.7 41.2 -57.2 -42.8 -8.3 45.2 19.3 116 132 A D H < S+ 0 0 77 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.598 91.8 111.1 -84.7 -15.5 -8.0 42.8 22.4 117 133 A L S < S- 0 0 6 -4,-1.3 -3,-0.0 -3,-0.4 -34,-0.0 -0.271 81.5 -94.4 -64.8 144.5 -10.3 44.8 24.7 118 134 A D >> - 0 0 100 1,-0.2 4,-2.5 2,-0.1 3,-1.1 -0.275 38.6-121.7 -54.3 135.6 -13.6 43.4 25.8 119 135 A S H 3> S+ 0 0 59 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.881 107.5 60.0 -56.7 -35.3 -16.1 44.9 23.5 120 136 A A H 34 S+ 0 0 59 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.860 112.3 40.3 -64.5 -31.5 -18.2 46.6 26.2 121 137 A I H X4 S+ 0 0 8 -3,-1.1 3,-1.8 2,-0.2 4,-0.3 0.886 111.7 55.6 -81.3 -44.5 -15.1 48.7 27.3 122 138 A R H >< S+ 0 0 26 -4,-2.5 3,-1.8 1,-0.3 -2,-0.2 0.888 101.3 59.8 -53.6 -40.9 -13.9 49.3 23.7 123 139 A D T 3< S+ 0 0 103 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.630 95.9 61.9 -68.9 -11.3 -17.2 50.8 22.9 124 140 A K T < S+ 0 0 63 -3,-1.8 -26,-2.2 -4,-0.1 2,-1.1 0.464 77.3 99.0 -87.3 -8.1 -16.8 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-1.8 -26,-0.2 -4,-0.3 3,-0.1 -0.723 55.3-171.9 -86.0 100.2 -13.7 54.9 23.8 126 142 A A E - 0 0 4 -28,-2.6 2,-0.3 -2,-1.1 -27,-0.2 0.737 64.6 -2.3 -69.7 -27.2 -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 -0.956 56.5-159.3-164.6 150.9 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.3 24,-2.2 -2,-0.3 2,-0.4 -0.999 7.0-158.7-136.0 132.7 -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,-0.4 -0.926 7.3-169.4-112.3 135.4 -5.6 59.6 18.0 130 146 A L E -de 102 153A 0 22,-2.4 24,-3.0 -2,-0.4 2,-0.4 -0.990 1.2-167.1-126.3 126.4 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.6 -2,-0.4 -24,-0.3 -0.930 75.7 -1.0-111.5 134.9 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.6 2,-0.6 -2,-0.4 -1,-0.2 0.952 85.0-156.0 55.8 49.8 3.4 58.0 13.4 133 149 A Y > - 0 0 0 21,-0.4 3,-1.8 -3,-0.3 4,-0.3 -0.452 11.9-161.4 -72.4 108.0 1.4 54.8 13.4 134 150 A T T 3 S+ 0 0 3 -30,-0.6 4,-0.2 -2,-0.6 -1,-0.2 0.634 90.8 46.4 -70.4 -14.6 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 45 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.079 78.0 114.9-109.1 20.8 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 36 -3,-1.8 5,-2.4 25,-0.4 4,-0.3 0.929 81.5 37.3 -58.1 -51.1 -0.6 52.1 9.3 137 153 A L T >45S+ 0 0 74 24,-0.3 3,-1.3 -4,-0.3 -1,-0.2 0.958 118.1 50.2 -66.0 -47.6 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 0.842 118.8 37.1 -60.9 -39.3 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 56 -4,-2.6 3,-1.5 3,-0.1 -1,-0.3 0.274 109.5-120.0 -99.5 9.8 -3.8 47.7 9.1 140 156 A R T < 5S- 0 0 173 -3,-1.3 -3,-0.2 -4,-0.3 -4,-0.1 0.866 71.8 -54.7 55.3 37.4 -4.9 50.0 6.2 141 157 A G T 3 - 0 0 1 3,-0.4 3,-1.9 -2,-0.3 -31,-0.1 -0.973 47.1-108.3-102.0 122.9 -7.6 49.9 14.5 144 160 A P T 3 S+ 0 0 31 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.253 99.0 8.1 -54.9 136.3 -9.0 46.4 14.2 145 161 A N T 3 S+ 0 0 108 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.534 109.2 103.2 74.5 10.1 -12.5 46.1 15.7 146 162 A Y S < S- 0 0 3 -3,-1.9 -3,-0.4 -23,-0.0 -1,-0.2 -0.962 76.9-103.5-130.1 136.3 -12.8 49.8 16.1 147 163 A P > - 0 0 48 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.298 16.0-136.0 -68.8 145.7 -14.9 52.2 13.9 148 164 A A G > S+ 0 0 51 1,-0.3 3,-1.7 2,-0.2 -2,-0.0 0.846 102.7 63.4 -63.9 -34.2 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 100 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.737 104.9 47.1 -66.8 -21.0 -15.3 57.5 12.5 150 166 A R G < S+ 0 0 66 -3,-1.2 -22,-2.3 -23,-0.1 2,-0.4 0.315 102.1 83.8 -96.3 3.2 -13.8 57.3 16.0 151 167 A T E < -e 128 0A 18 -3,-1.7 2,-0.4 -24,-0.2 -22,-0.2 -0.906 50.6-177.5-113.1 136.3 -10.2 57.0 14.7 152 168 A K E -e 129 0A 82 -24,-2.2 -22,-2.4 -2,-0.4 2,-0.4 -0.961 8.5-165.8-133.1 120.3 -7.8 59.8 13.6 153 169 A V E -e 130 0A 40 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.880 7.0-161.5-105.3 131.9 -4.4 58.9 12.2 154 170 A F E +e 131 0A 18 -24,-3.0 -22,-2.6 -2,-0.4 2,-0.4 -0.957 22.7 162.1-111.4 107.7 -1.6 61.5 11.8 155 171 A b - 0 0 42 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.963 27.3-143.7-131.9 108.8 1.0 60.2 9.3 156 172 A N > - 0 0 49 -2,-0.4 3,-2.3 15,-0.2 6,-0.2 -0.443 27.7 -98.9 -73.4 148.3 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 144 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.396 114.5 23.9 -61.2 133.1 4.6 62.5 4.2 158 174 A G T 3 S+ 0 0 41 1,-0.2 2,-1.1 -2,-0.1 -1,-0.3 0.451 83.1 130.0 84.1 -1.4 8.0 60.9 4.4 159 175 A D X - 0 0 2 -3,-2.3 3,-1.9 12,-0.2 4,-0.3 -0.770 44.8-162.2 -83.0 98.5 7.4 59.2 7.8 160 176 A L G > >S+ 0 0 61 -2,-1.1 5,-2.1 1,-0.3 3,-1.2 0.720 80.7 68.3 -61.9 -22.4 8.6 55.8 6.7 161 177 A V G > 5S+ 0 0 2 6,-0.3 3,-0.7 1,-0.3 -25,-0.4 0.749 95.0 57.7 -69.1 -19.9 6.9 54.0 9.5 162 178 A b G < 5S+ 0 0 6 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.578 105.4 51.1 -82.4 -12.2 3.6 54.9 8.0 163 179 A T G < 5S- 0 0 96 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 -0.002 130.4 -81.9-117.1 24.6 4.5 53.1 4.7 164 180 A G T < 5S+ 0 0 37 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.497 93.2 108.4 97.1 4.4 5.6 49.8 6.2 165 181 A S < - 0 0 38 -5,-2.1 -1,-0.3 2,-0.1 -2,-0.1 -0.576 59.3-143.0-102.9 172.7 9.2 50.4 7.3 166 182 A L + 0 0 84 -2,-0.2 2,-0.3 -4,-0.1 -5,-0.1 0.278 60.7 121.7-114.3 14.4 10.9 50.7 10.7 167 183 A I - 0 0 106 -7,-0.1 2,-0.7 1,-0.1 -6,-0.3 -0.529 58.0-137.3 -83.5 135.7 13.3 53.4 9.7 168 184 A V + 0 0 82 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.853 30.5 171.5 -96.7 113.6 13.1 56.6 11.7 169 185 A A > - 0 0 31 -2,-0.7 3,-2.2 -11,-0.1 4,-0.4 -0.721 49.1 -88.8-115.3 167.4 13.4 59.7 9.5 170 186 A A G > S+ 0 0 77 1,-0.3 3,-2.0 -2,-0.2 -11,-0.1 0.807 120.1 61.5 -50.5 -41.9 12.9 63.4 10.3 171 187 A P G > S+ 0 0 40 0, 0.0 3,-1.2 0, 0.0 -1,-0.3 0.757 93.2 66.0 -62.2 -20.6 9.2 63.5 9.6 172 188 A H G < S+ 0 0 5 -3,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.709 101.8 49.1 -66.8 -21.8 8.6 61.0 12.3 173 189 A L G < S+ 0 0 124 -3,-2.0 3,-0.3 -4,-0.4 -1,-0.2 0.171 92.8 83.8-101.2 14.3 9.8 63.6 14.8 174 190 A A < + 0 0 52 -3,-1.2 4,-0.2 1,-0.2 -1,-0.2 -0.149 50.1 104.8-117.6 37.4 7.5 66.3 13.5 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.1 1,-0.2 3,-0.4 0.418 45.2 104.9 -98.8 3.6 4.1 65.7 15.2 176 192 A G H > S+ 0 0 16 -3,-0.3 4,-1.5 1,-0.2 5,-0.2 0.898 79.7 49.0 -50.6 -51.0 4.3 68.6 17.6 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.879 110.3 52.1 -60.4 -36.1 1.8 70.9 15.8 178 194 A D H 4>S+ 0 0 35 -3,-0.4 5,-2.7 1,-0.2 3,-0.3 0.902 108.5 50.8 -64.3 -41.2 -0.7 68.0 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -3,-0.1 0.762 112.0 48.2 -66.7 -28.5 -0.5 67.4 19.2 180 196 A R H <5S+ 0 0 142 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.678 131.0 2.4 -80.4 -25.3 -1.1 71.1 20.0 181 197 A G T X5S+ 0 0 28 -4,-1.1 4,-2.4 -3,-0.3 5,-0.2 0.543 124.6 34.4-128.4 -84.6 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 41 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.802 113.8 55.3 -62.0 -35.0 -5.9 69.0 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.895 113.9 58.9 -61.4 -35.5 -7.0 67.5 20.9 185 201 A E H X S+ 0 0 131 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.929 108.1 45.1 -53.8 -48.4 -9.6 69.2 18.7 186 202 A F H X S+ 0 0 20 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.933 113.1 49.4 -61.5 -47.2 -10.7 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.912 111.7 48.6 -62.0 -42.3 -10.8 64.2 20.9 188 204 A I H X S+ 0 0 25 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.932 111.4 50.5 -62.4 -45.1 -12.9 67.1 22.3 189 205 A E H X S+ 0 0 107 -4,-2.2 4,-1.9 -5,-0.3 -2,-0.2 0.913 110.4 49.2 -59.6 -42.7 -15.3 66.9 19.4 190 206 A K H X S+ 0 0 42 -4,-2.4 4,-0.8 2,-0.2 -1,-0.2 0.861 111.8 48.2 -71.5 -32.5 -15.8 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.0 4,-2.7 -5,-0.2 3,-0.8 0.938 112.2 48.9 -67.8 -46.5 -16.4 63.4 23.5 192 208 A R H 3X S+ 0 0 108 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.832 101.8 64.8 -63.6 -29.4 -18.9 66.3 23.0 193 209 A A H 3< S+ 0 0 79 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.834 116.6 26.9 -59.6 -38.4 -20.7 64.2 20.3 194 210 A V H << S+ 0 0 83 -3,-0.8 -2,-0.2 -4,-0.8 -1,-0.2 0.750 129.2 39.4 -96.1 -29.4 -21.7 61.6 23.0 195 211 A R H < S- 0 0 104 -4,-2.7 -3,-0.2 1,-0.3 -2,-0.2 0.664 94.9-143.4 -93.2 -20.8 -21.8 63.7 26.2 196 212 A G < 0 0 41 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.1 -0.464 360.0 360.0 85.9-166.9 -23.3 66.8 24.9 197 213 A S 0 0 153 -2,-0.2 -4,-0.0 -4,-0.1 0, 0.0 0.068 360.0 360.0-135.1 360.0 -22.4 70.3 26.1