==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-FEB-11 3QPA . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA; . AUTHOR A.LU,Y.GOSSER,J.K.MONTCLARE,Z.LIU,X.KONG . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8124.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.5 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 . 9 4.6 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 . 57 28.9 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 1 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 16 A G 0 0 93 0, 0.0 2,-0.1 0, 0.0 30,-0.0 0.000 360.0 360.0 360.0-179.1 24.5 11.6 12.5 2 17 A R + 0 0 144 2,-0.1 3,-0.0 0, 0.0 0, 0.0 0.335 360.0 172.8 -69.1 130.4 23.0 10.5 14.6 3 18 A T + 0 0 47 1,-0.1 30,-2.4 -2,-0.1 29,-1.8 0.540 64.0 59.8 -88.8 -6.3 24.4 7.4 12.8 4 19 A T + 0 0 74 27,-0.3 2,-0.4 28,-0.2 -2,-0.1 -0.989 62.5 167.9-120.5 122.8 23.1 5.0 15.5 5 20 A R + 0 0 11 -2,-0.5 52,-2.5 49,-0.0 3,-0.1 -0.998 13.8 166.6-135.7 131.0 19.3 4.9 16.2 6 21 A D B > +A 56 0A 47 -2,-0.4 4,-2.7 50,-0.2 50,-0.2 -0.250 25.0 139.6-133.1 41.5 17.6 2.2 18.3 7 22 A D T 4 S+ 0 0 24 48,-2.4 49,-0.2 1,-0.2 5,-0.1 0.767 75.8 46.7 -67.1 -26.9 14.1 3.8 18.8 8 23 A L T >4 S+ 0 0 0 47,-0.2 3,-1.2 2,-0.2 -1,-0.2 0.917 112.9 46.4 -78.2 -47.0 12.3 0.5 18.3 9 24 A I T 34 S+ 0 0 82 1,-0.3 -2,-0.2 3,-0.0 -1,-0.1 0.895 122.5 39.8 -56.8 -39.8 14.6 -1.6 20.6 10 25 A N T 3< S+ 0 0 128 -4,-2.7 -1,-0.3 2,-0.1 -2,-0.2 0.451 96.5 134.4 -78.7 -4.7 14.2 1.4 23.1 11 26 A G < - 0 0 15 -3,-1.2 2,-0.8 -5,-0.2 -3,-0.1 -0.135 56.0-133.0 -74.8 143.8 10.4 1.8 22.2 12 27 A N > - 0 0 87 3,-0.3 3,-1.9 1,-0.1 -1,-0.1 -0.785 11.4-163.7 -91.3 107.9 7.6 2.2 24.6 13 28 A S T 3 S+ 0 0 75 -2,-0.8 3,-0.4 1,-0.3 -1,-0.1 0.617 90.2 59.9 -70.4 -11.9 4.8 -0.1 23.6 14 29 A A T 3 S+ 0 0 93 1,-0.2 -1,-0.3 80,-0.0 -2,-0.0 0.459 116.5 32.6 -89.5 -4.6 2.4 1.9 25.8 15 30 A S S < S- 0 0 71 -3,-1.9 -3,-0.3 2,-0.0 -1,-0.2 -0.382 90.5-173.4-144.3 61.1 3.1 5.0 23.7 16 31 A a - 0 0 45 -3,-0.4 -3,-0.1 77,-0.1 2,-0.1 -0.187 25.3-115.0 -59.0 143.1 3.7 3.5 20.3 17 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.0 36,-0.2 -0.394 16.2-132.9 -61.6 151.4 4.9 5.6 17.4 18 33 A D S S+ 0 0 82 34,-1.0 80,-2.8 1,-0.2 2,-0.4 0.751 94.0 34.3 -71.6 -28.9 2.5 5.9 14.5 19 34 A V E -bc 53 98A 0 33,-1.9 35,-2.2 78,-0.2 2,-0.4 -0.992 66.4-165.6-134.8 135.0 5.3 5.1 12.1 20 35 A I E -bc 54 99A 0 78,-2.1 80,-2.2 -2,-0.4 2,-0.5 -0.993 7.6-162.1-127.6 124.0 8.3 2.8 12.5 21 36 A F E -bc 55 100A 0 33,-3.0 35,-2.6 -2,-0.4 2,-0.5 -0.929 3.7-170.2-111.1 122.8 11.2 3.0 10.1 22 37 A I E -bc 56 101A 0 78,-2.2 80,-1.7 -2,-0.5 2,-0.4 -0.969 13.4-178.8-117.8 122.2 13.7 0.1 9.8 23 38 A Y E -bc 57 102A 0 33,-2.1 35,-2.2 -2,-0.5 2,-0.5 -0.979 18.2-152.1-134.1 134.0 16.8 0.9 7.7 24 39 A A E - c 0 103A 0 78,-2.2 80,-2.0 -2,-0.4 9,-0.1 -0.908 19.0-139.1-111.0 127.4 19.9 -1.1 6.7 25 40 A R - 0 0 23 -2,-0.5 82,-0.2 7,-0.4 9,-0.1 -0.106 22.9 -98.7 -75.6 171.1 23.3 0.6 6.0 26 41 A G > - 0 0 0 1,-0.2 3,-1.9 80,-0.2 79,-0.1 -0.297 56.5 -61.2 -84.7 173.1 25.8 -0.1 3.2 27 42 A S T 3 S+ 0 0 12 1,-0.3 38,-0.2 77,-0.1 -1,-0.2 -0.271 119.8 2.4 -59.1 135.1 29.0 -2.1 3.4 28 43 A T T 3 S+ 0 0 117 36,-2.6 -1,-0.3 35,-0.3 37,-0.1 0.522 96.2 143.1 70.0 7.6 31.6 -0.9 5.8 29 44 A E < - 0 0 29 -3,-1.9 -1,-0.2 35,-0.1 2,-0.1 -0.364 47.1-113.4 -80.6 160.8 29.3 2.0 7.0 30 45 A T > + 0 0 103 -3,-0.1 4,-2.1 -2,-0.1 3,-0.4 -0.413 69.7 0.7-100.5 167.7 29.2 3.1 10.5 31 46 A G T 4 S- 0 0 26 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.241 103.9 -68.7 58.8-148.0 26.6 3.0 13.2 32 47 A N T 4 S+ 0 0 5 -29,-1.8 26,-0.8 2,-0.1 -7,-0.4 0.374 133.0 44.7-114.9 5.8 23.4 1.3 12.2 33 48 A L T >> S- 0 0 0 -30,-2.4 4,-1.8 -3,-0.4 3,-0.6 0.567 82.9-172.0-119.8 -16.6 22.3 4.1 9.7 34 49 A G T 3< - 0 0 3 -4,-2.1 -1,-0.1 -31,-0.6 -2,-0.1 -0.143 55.4 -30.9 59.0-150.6 25.5 4.9 7.8 35 50 A T T 34 S+ 0 0 95 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.732 137.5 32.6 -80.0 -27.4 25.7 7.8 5.4 36 51 A L T <> S+ 0 0 9 -3,-0.6 4,-1.5 2,-0.1 3,-0.5 0.727 99.9 74.1-102.9 -31.6 22.1 8.0 4.1 37 52 A G H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 5,-0.2 0.875 91.1 54.9 -58.1 -42.6 19.9 6.9 7.0 38 53 A P H > S+ 0 0 18 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.871 106.5 52.6 -62.5 -34.5 20.2 10.0 9.2 39 54 A S H > S+ 0 0 34 -3,-0.5 4,-1.1 2,-0.2 -2,-0.2 0.874 111.4 46.3 -66.4 -39.2 19.1 12.3 6.3 40 55 A I H X S+ 0 0 0 -4,-1.5 4,-1.9 1,-0.2 3,-0.3 0.950 112.2 52.8 -63.3 -47.3 16.0 10.2 5.8 41 56 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.872 102.9 54.3 -58.9 -44.6 15.3 10.1 9.5 42 57 A S H X S+ 0 0 55 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.896 110.3 48.6 -61.9 -37.0 15.4 13.8 10.1 43 58 A N H X S+ 0 0 59 -4,-1.1 4,-1.8 -3,-0.3 -1,-0.2 0.870 110.2 50.7 -69.2 -36.9 12.8 14.3 7.4 44 59 A L H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.3 0.906 108.6 52.6 -64.2 -42.2 10.6 11.6 8.9 45 60 A E H X S+ 0 0 40 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.901 109.4 49.1 -62.0 -40.4 10.8 13.2 12.3 46 61 A S H < S+ 0 0 104 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.897 114.3 45.3 -64.6 -39.4 9.7 16.5 10.9 47 62 A A H < S+ 0 0 29 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.882 129.4 21.9 -71.4 -40.4 6.7 15.0 9.1 48 63 A F H < S- 0 0 38 -4,-2.5 -2,-0.2 1,-0.1 -3,-0.2 0.492 112.8-106.0-108.4 -6.5 5.4 12.7 11.9 49 64 A G >X - 0 0 32 -4,-1.9 3,-1.0 -5,-0.3 4,-1.0 0.188 34.5 -86.7 84.2 147.1 6.9 14.4 14.9 50 65 A K T 34 S+ 0 0 98 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.880 132.5 41.8 -53.7 -40.6 9.8 13.1 17.0 51 66 A D T 34 S+ 0 0 141 1,-0.2 -1,-0.3 -6,-0.1 -2,-0.1 0.565 107.2 63.8 -86.8 -7.2 7.4 11.0 19.1 52 67 A G T <4 S+ 0 0 9 -3,-1.0 -33,-1.9 -7,-0.2 -34,-1.0 0.603 103.9 45.5 -89.5 -14.4 5.3 9.9 16.1 53 68 A V E < - b 0 19A 0 -4,-1.0 2,-0.5 -3,-0.5 -33,-0.2 -0.993 65.3-152.2-132.0 139.2 8.1 8.0 14.3 54 69 A W E - b 0 20A 21 -35,-2.2 -33,-3.0 -2,-0.4 2,-0.5 -0.953 12.1-152.4-106.1 128.7 10.7 5.5 15.6 55 70 A I E + b 0 21A 0 -2,-0.5 -48,-2.4 -35,-0.2 2,-0.4 -0.899 19.0 176.4-101.7 123.2 14.0 5.3 13.7 56 71 A Q E -Ab 6 22A 1 -35,-2.6 -33,-2.1 -2,-0.5 -50,-0.2 -0.950 13.5-159.0-135.0 111.5 15.7 1.9 13.9 57 72 A G E - b 0 23A 0 -52,-2.5 2,-1.1 -2,-0.4 -33,-0.2 -0.505 32.3-107.4 -80.1 160.5 18.8 1.0 12.1 58 73 A V + 0 0 0 -35,-2.2 -33,-0.3 -26,-0.8 25,-0.1 -0.761 63.3 141.8 -90.4 99.4 19.7 -2.7 11.5 59 74 A G > + 0 0 15 -2,-1.1 3,-2.6 23,-0.1 -1,-0.1 0.246 30.3 70.7-105.8-129.0 22.6 -3.2 14.0 60 75 A G T 3 S+ 0 0 48 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.228 117.7 2.1 54.6-126.0 23.3 -6.3 16.0 61 76 A A T 3 S+ 0 0 37 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.459 103.7 104.8 -75.8 -5.0 24.5 -9.2 13.8 62 77 A Y < + 0 0 2 -3,-2.6 -1,-0.1 1,-0.2 17,-0.0 -0.698 42.3 172.5 -81.6 101.1 24.4 -7.1 10.6 63 78 A R - 0 0 169 -2,-1.2 -35,-0.3 2,-0.1 -1,-0.2 0.509 35.1-136.6 -87.7 -9.4 28.1 -6.5 10.2 64 79 A A - 0 0 2 1,-0.2 -36,-2.6 -37,-0.1 2,-0.4 0.896 35.3-177.3 53.2 45.8 27.8 -4.9 6.7 65 80 A T > - 0 0 67 -38,-0.2 3,-1.7 1,-0.1 4,-0.4 -0.613 28.4-137.1 -83.3 126.8 30.8 -6.9 5.6 66 81 A L G > S+ 0 0 103 -2,-0.4 3,-1.7 1,-0.3 4,-0.2 0.844 100.1 56.9 -51.4 -43.2 31.9 -6.2 2.0 67 82 A G G > S+ 0 0 50 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.755 90.2 73.2 -65.7 -21.0 32.4 -9.8 1.0 68 83 A D G X S+ 0 0 38 -3,-1.7 3,-1.4 1,-0.3 -1,-0.3 0.685 77.6 77.0 -70.6 -13.6 28.8 -10.7 2.0 69 84 A N G < S+ 0 0 5 -3,-1.7 -1,-0.3 -4,-0.4 -2,-0.2 0.779 91.3 56.7 -58.9 -26.4 27.6 -9.0 -1.2 70 85 A A G < S+ 0 0 81 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.2 0.542 84.7 101.9 -84.7 -8.9 28.9 -12.1 -3.0 71 86 A L S X S- 0 0 68 -3,-1.4 3,-2.3 -4,-0.2 5,-0.1 -0.308 94.4 -90.3 -70.5 163.1 26.7 -14.5 -1.0 72 87 A P T 3 S+ 0 0 119 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.832 124.3 31.0 -46.8 -50.7 23.5 -15.7 -2.7 73 88 A R T 3 S- 0 0 80 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.328 117.8-102.2 -94.7 10.0 21.1 -13.1 -1.6 74 89 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 1,-0.2 36,-0.2 0.606 99.0 46.7 81.3 11.7 23.7 -10.3 -1.5 75 90 A T S S- 0 0 4 34,-0.2 -2,-0.5 -6,-0.1 -1,-0.2 -0.926 92.6 -78.1-162.3 179.6 24.0 -10.4 2.3 76 91 A S > - 0 0 18 -2,-0.3 4,-1.9 1,-0.1 5,-0.1 -0.514 28.2-122.5 -88.6 158.0 24.4 -13.0 5.1 77 92 A S H > S+ 0 0 92 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.874 114.3 57.1 -59.6 -39.2 21.9 -15.2 6.7 78 93 A A H > S+ 0 0 29 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.884 105.6 50.3 -62.4 -38.6 22.8 -13.7 10.1 79 94 A A H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.908 108.6 51.3 -65.1 -43.3 21.9 -10.2 8.8 80 95 A I H X S+ 0 0 11 -4,-1.9 4,-2.9 1,-0.2 5,-0.3 0.923 108.5 52.2 -60.2 -43.6 18.6 -11.4 7.4 81 96 A R H X S+ 0 0 165 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.912 109.3 51.0 -58.3 -42.7 17.7 -12.9 10.8 82 97 A E H X S+ 0 0 46 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.950 113.0 42.8 -60.9 -50.0 18.6 -9.6 12.5 83 98 A M H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.921 113.1 52.5 -68.8 -39.8 16.4 -7.5 10.2 84 99 A L H X S+ 0 0 29 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.908 106.8 54.7 -55.6 -42.9 13.5 -10.0 10.4 85 100 A G H X S+ 0 0 18 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.856 106.8 50.5 -61.7 -35.7 13.8 -9.8 14.2 86 101 A L H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.917 108.7 50.5 -69.3 -43.4 13.3 -6.1 14.1 87 102 A F H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.908 111.5 50.5 -57.7 -39.6 10.3 -6.3 11.8 88 103 A Q H X S+ 0 0 96 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.904 107.7 51.6 -66.5 -40.4 8.9 -8.8 14.4 89 104 A Q H X S+ 0 0 73 -4,-2.2 4,-2.9 2,-0.2 5,-0.4 0.911 110.2 50.0 -63.1 -38.6 9.6 -6.5 17.3 90 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 7,-0.3 0.947 111.5 48.5 -62.1 -45.8 7.7 -3.7 15.5 91 106 A N H < S+ 0 0 48 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.864 118.3 39.7 -60.9 -38.8 4.8 -6.0 14.8 92 107 A T H < S+ 0 0 112 -4,-2.3 -2,-0.2 2,-0.1 -1,-0.2 0.900 120.0 41.6 -80.1 -46.4 4.6 -7.2 18.4 93 108 A K H < S+ 0 0 56 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.902 134.3 15.9 -67.7 -41.9 5.3 -3.9 20.2 94 109 A a >< + 0 0 2 -4,-2.4 3,-1.9 -5,-0.4 -1,-0.2 -0.645 64.3 173.0-139.4 74.1 3.1 -1.7 18.0 95 110 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.684 83.0 49.2 -62.3 -20.8 0.7 -3.8 15.9 96 111 A D T 3 S+ 0 0 145 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.373 84.7 112.3-100.1 2.5 -1.1 -0.7 14.6 97 112 A A < - 0 0 7 -3,-1.9 2,-0.5 -7,-0.3 -78,-0.2 -0.448 69.5-125.3 -69.1 146.6 2.1 1.2 13.6 98 113 A T E -c 19 0A 15 -80,-2.8 -78,-2.1 -2,-0.1 2,-0.2 -0.835 30.6-143.4 -87.0 130.0 2.6 1.8 9.9 99 114 A L E -cd 20 126A 1 26,-2.4 28,-2.4 -2,-0.5 29,-0.6 -0.641 20.1-178.6 -96.3 153.8 6.0 0.4 8.9 100 115 A I E -cd 21 128A 1 -80,-2.2 -78,-2.2 -2,-0.2 2,-0.3 -0.970 8.1-171.2-143.5 155.6 8.5 1.8 6.4 101 116 A A E +cd 22 129A 0 27,-2.0 29,-2.0 -2,-0.3 2,-0.3 -0.923 9.0 167.5-144.4 165.8 11.9 0.4 5.4 102 117 A G E -cd 23 130A 0 -80,-1.7 -78,-2.2 -2,-0.3 2,-0.3 -0.990 6.1-174.6-168.1 169.7 15.0 1.2 3.4 103 118 A G E -cd 24 131A 0 27,-1.8 29,-2.5 -2,-0.3 2,-0.5 -0.955 18.2-134.3-169.3 157.1 18.5 0.2 2.7 104 119 A Y E > - d 0 132A 18 -80,-2.0 3,-2.5 -2,-0.3 29,-0.2 -0.971 67.8 -45.4-117.1 125.5 21.7 1.2 0.8 105 120 A X T >> S+ 0 0 14 27,-2.9 4,-2.0 -2,-0.5 3,-1.0 -0.359 139.6 11.6 62.7-119.9 23.8 -1.2 -1.3 106 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.873 132.2 57.2 -54.5 -36.6 24.2 -4.4 0.8 107 122 A G H <> S+ 0 0 0 -3,-2.5 4,-2.5 2,-0.2 -1,-0.3 0.791 102.9 53.0 -64.9 -29.5 21.5 -2.9 3.0 108 123 A A H <> S+ 0 0 0 -3,-1.0 4,-2.5 24,-0.3 -2,-0.2 0.904 109.8 47.5 -68.8 -43.3 19.2 -2.7 0.0 109 124 A A H X S+ 0 0 2 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.906 113.2 50.1 -59.2 -41.9 19.8 -6.4 -0.7 110 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 -36,-0.2 5,-0.3 0.926 110.3 48.4 -64.6 -45.1 19.2 -7.1 3.0 111 126 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.931 113.5 48.2 -59.2 -45.4 15.9 -5.1 3.1 112 127 A A H X S+ 0 0 2 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.916 113.9 45.4 -63.3 -43.9 14.8 -7.0 -0.1 113 128 A A H X S+ 0 0 5 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.912 115.3 46.1 -66.5 -44.2 15.6 -10.4 1.3 114 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.7 -5,-0.2 -2,-0.2 0.929 113.0 49.3 -69.3 -39.3 14.1 -9.8 4.7 115 130 A I H < S+ 0 0 0 -4,-2.6 3,-0.2 -5,-0.3 -2,-0.2 0.915 110.1 52.6 -62.9 -42.8 10.9 -8.3 3.2 116 131 A E H < S+ 0 0 64 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.918 115.5 40.9 -51.9 -46.3 10.7 -11.3 0.9 117 132 A D H < S+ 0 0 74 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.668 90.9 109.8 -81.6 -20.3 11.0 -13.7 3.8 118 133 A L S < S- 0 0 5 -4,-1.7 -3,-0.0 -3,-0.2 -34,-0.0 -0.166 85.3 -91.2 -61.7 147.0 8.8 -11.9 6.3 119 134 A D >> - 0 0 99 1,-0.1 4,-2.4 2,-0.1 3,-1.2 -0.361 41.5-123.1 -49.2 133.4 5.4 -13.2 7.3 120 135 A S H 3> S+ 0 0 61 1,-0.3 4,-2.6 2,-0.2 -1,-0.1 0.804 107.7 61.4 -61.4 -32.4 3.0 -11.7 4.8 121 136 A A H 34 S+ 0 0 56 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.849 111.5 39.8 -64.0 -32.2 0.8 -10.0 7.5 122 137 A I H X4 S+ 0 0 11 -3,-1.2 3,-2.1 2,-0.2 4,-0.3 0.903 113.3 53.5 -78.5 -45.9 3.8 -8.0 8.7 123 138 A R H >< S+ 0 0 27 -4,-2.4 3,-2.0 1,-0.3 -2,-0.2 0.885 101.5 62.5 -53.7 -39.7 5.2 -7.3 5.1 124 139 A D T 3< S+ 0 0 102 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.588 96.4 59.0 -64.3 -13.2 1.7 -6.0 4.3 125 140 A K T < S+ 0 0 53 -3,-2.1 -26,-2.4 -5,-0.1 2,-1.2 0.452 77.4 98.6 -94.1 -2.8 2.2 -3.2 7.0 126 141 A I E < -d 99 0A 0 -3,-2.0 -26,-0.2 -4,-0.3 3,-0.1 -0.719 54.8-172.8 -87.9 97.9 5.3 -1.8 5.3 127 142 A A E + 0 0 2 -28,-2.4 2,-0.3 -2,-1.2 -1,-0.2 0.754 64.8 1.2 -66.8 -27.4 3.7 1.1 3.4 128 143 A G E -d 100 0A 0 -29,-0.6 -27,-2.0 -3,-0.1 2,-0.4 -0.968 56.7-162.8-161.0 150.2 6.9 2.0 1.5 129 144 A T E -de 101 152A 0 22,-2.3 24,-2.2 -2,-0.3 2,-0.4 -0.998 8.1-157.9-137.9 131.3 10.4 0.9 1.0 130 145 A V E -de 102 153A 0 -29,-2.0 -27,-1.8 -2,-0.4 2,-0.4 -0.926 7.4-169.6-110.7 133.9 13.3 2.9 -0.5 131 146 A L E -de 103 154A 0 22,-2.4 24,-3.4 -2,-0.4 2,-0.4 -0.983 1.6-165.9-124.4 129.1 16.4 1.2 -1.9 132 147 A F E S-de 104 155A 0 -29,-2.5 -27,-2.9 -2,-0.4 -24,-0.3 -0.955 75.1 -2.5-114.0 135.3 19.5 3.1 -2.9 133 148 A G S S- 0 0 0 22,-2.7 2,-0.5 -2,-0.4 -1,-0.2 0.942 86.2-155.5 54.7 48.0 22.3 1.5 -5.0 134 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.2 4,-0.3 -0.439 12.3-159.9 -70.8 110.5 20.3 -1.7 -5.0 135 150 A T T 3 S+ 0 0 2 -30,-0.6 4,-0.2 -2,-0.5 3,-0.2 0.647 91.8 46.0 -70.3 -16.8 22.8 -4.5 -5.6 136 151 A K T 3> S+ 0 0 40 -31,-0.2 4,-2.9 1,-0.1 6,-0.3 0.107 78.2 114.2-108.8 22.4 20.1 -6.9 -6.8 137 152 A N T <4>S+ 0 0 36 -3,-1.9 5,-2.4 25,-0.4 6,-0.2 0.917 82.8 36.5 -59.1 -49.3 18.4 -4.4 -9.0 138 153 A L T >45S+ 0 0 77 24,-0.3 3,-1.4 -4,-0.3 -1,-0.2 0.962 119.5 48.5 -67.4 -48.8 19.1 -6.2 -12.3 139 154 A Q T 345S+ 0 0 81 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.850 119.1 38.3 -63.0 -38.6 18.7 -9.7 -10.8 140 155 A N T ><5S- 0 0 54 -4,-2.9 3,-1.7 3,-0.1 -1,-0.3 0.249 110.8-121.0 -96.2 10.2 15.4 -8.9 -9.2 141 156 A R T < 5S- 0 0 185 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.849 70.4 -53.3 53.3 41.5 14.3 -6.8 -12.1 142 157 A G T 3 - 0 0 1 3,-0.4 3,-1.7 -2,-0.2 -31,-0.1 -0.965 48.9-109.2 -98.8 122.9 11.5 -6.7 -4.0 145 160 A P T 3 S+ 0 0 29 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.243 98.4 9.3 -54.7 139.3 10.1 -10.2 -4.3 146 161 A N T 3 S+ 0 0 106 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.627 109.1 103.1 72.2 13.6 6.6 -10.6 -2.9 147 162 A Y S < S- 0 0 4 -3,-1.7 -3,-0.4 -23,-0.0 -1,-0.2 -0.987 76.3-104.3-135.5 137.1 6.2 -6.9 -2.4 148 163 A P > - 0 0 52 0, 0.0 3,-0.9 0, 0.0 4,-0.3 -0.295 16.2-132.5 -72.3 146.8 4.2 -4.5 -4.6 149 164 A A G > S+ 0 0 52 1,-0.2 3,-1.9 2,-0.2 -2,-0.0 0.863 104.5 62.0 -56.1 -40.0 5.8 -2.1 -7.1 150 165 A D G 3 S+ 0 0 91 1,-0.3 -1,-0.2 -22,-0.0 41,-0.0 0.823 105.4 47.1 -64.0 -27.4 3.7 0.8 -5.9 151 166 A R G < S+ 0 0 59 -3,-0.9 -22,-2.3 -23,-0.1 2,-0.4 0.414 102.6 82.3 -89.2 0.6 5.2 0.5 -2.4 152 167 A T E < -e 129 0A 17 -3,-1.9 2,-0.4 -4,-0.3 -22,-0.2 -0.864 50.1-179.9-109.7 139.1 8.8 0.3 -3.8 153 168 A K E -e 130 0A 83 -24,-2.2 -22,-2.4 -2,-0.4 2,-0.5 -0.915 9.1-166.2-138.1 115.7 11.1 3.1 -4.9 154 169 A V E -e 131 0A 38 -2,-0.4 2,-0.7 -24,-0.2 -22,-0.2 -0.867 7.3-159.7-101.0 127.9 14.6 2.2 -6.2 155 170 A F E +e 132 0A 17 -24,-3.4 -22,-2.7 -2,-0.5 2,-0.4 -0.935 24.1 162.3-105.1 105.7 17.2 4.9 -6.5 156 171 A b - 0 0 41 -2,-0.7 2,-0.1 -24,-0.2 17,-0.1 -0.951 27.3-145.1-130.7 105.8 19.8 3.5 -9.0 157 172 A N > - 0 0 44 -2,-0.4 3,-2.2 15,-0.2 6,-0.2 -0.436 28.5 -99.4 -71.8 146.1 22.1 6.1 -10.5 158 173 A T T 3 S+ 0 0 143 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.414 113.4 24.2 -60.8 133.1 23.3 5.7 -14.1 159 174 A G T 3 S+ 0 0 40 1,-0.3 2,-1.2 -2,-0.1 -1,-0.3 0.433 82.4 128.9 83.4 -1.4 26.8 4.3 -14.0 160 175 A D X - 0 0 2 -3,-2.2 3,-2.0 12,-0.2 4,-0.3 -0.784 46.9-161.1 -82.1 101.3 26.3 2.7 -10.6 161 176 A L G > >S+ 0 0 61 -2,-1.2 5,-2.2 1,-0.3 3,-1.2 0.698 80.8 68.8 -62.1 -23.2 27.5 -0.7 -11.7 162 177 A V G > 5S+ 0 0 0 6,-0.2 3,-0.6 1,-0.2 -25,-0.4 0.716 95.3 56.8 -71.4 -17.1 25.9 -2.5 -8.8 163 178 A b G < 5S+ 0 0 5 -3,-2.0 -1,-0.2 -6,-0.2 -2,-0.2 0.539 106.2 50.7 -84.4 -10.3 22.5 -1.7 -10.3 164 179 A T G < 5S- 0 0 98 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 -0.031 131.8 -78.9-121.6 28.0 23.4 -3.5 -13.5 165 180 A G T < 5S+ 0 0 37 -3,-0.6 -3,-0.2 1,-0.3 2,-0.2 0.404 95.4 106.9 100.2 -0.9 24.7 -6.8 -12.2 166 181 A S < - 0 0 40 -5,-2.2 -1,-0.3 2,-0.1 -2,-0.1 -0.509 57.4-147.3-102.5 171.0 28.2 -6.0 -11.0 167 182 A L + 0 0 70 -2,-0.2 2,-0.3 -4,-0.1 -5,-0.1 0.222 61.1 119.1-119.1 13.7 29.7 -5.6 -7.5 168 183 A I - 0 0 108 -7,-0.1 2,-0.6 1,-0.0 -6,-0.2 -0.611 60.9-133.2 -83.0 136.5 32.3 -3.0 -8.5 169 184 A V + 0 0 75 -2,-0.3 2,-0.3 -8,-0.1 -9,-0.1 -0.819 31.5 170.5 -93.8 118.4 32.0 0.4 -6.8 170 185 A A > - 0 0 33 -2,-0.6 3,-2.3 -11,-0.1 4,-0.3 -0.798 49.3 -88.1-122.2 166.3 32.2 3.4 -9.1 171 186 A A G > S+ 0 0 80 1,-0.3 3,-2.3 -2,-0.3 4,-0.1 0.783 119.3 61.4 -51.3 -39.6 31.6 7.1 -8.4 172 187 A P G > S+ 0 0 38 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 0.763 93.0 68.3 -63.0 -20.4 27.8 7.2 -9.1 173 188 A H G < S+ 0 0 2 -3,-2.3 3,-0.2 -14,-0.3 -2,-0.2 0.711 98.3 51.9 -64.6 -20.3 27.4 4.7 -6.2 174 189 A L G < S+ 0 0 125 -3,-2.3 3,-0.3 -4,-0.3 -1,-0.2 0.245 90.7 82.9 -97.8 9.8 28.5 7.5 -3.8 175 190 A A < + 0 0 50 -3,-1.4 4,-0.2 1,-0.2 -1,-0.2 -0.172 52.4 103.0-114.4 39.9 25.9 10.0 -5.2 176 191 A Y > + 0 0 2 -3,-0.2 4,-2.4 1,-0.1 5,-0.2 0.446 49.8 98.3 -99.4 1.0 22.7 9.1 -3.2 177 192 A G H > S+ 0 0 15 -3,-0.3 4,-2.0 1,-0.2 5,-0.2 0.923 82.7 49.2 -53.6 -51.0 22.9 11.9 -0.7 178 193 A P H > S+ 0 0 76 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.908 111.4 50.5 -58.3 -39.6 20.4 14.1 -2.7 179 194 A D H 4>S+ 0 0 31 -4,-0.2 5,-2.8 1,-0.2 3,-0.2 0.913 110.4 49.2 -62.7 -42.1 18.0 11.2 -2.9 180 195 A A H <5S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -3,-0.1 0.798 114.0 46.8 -66.9 -30.0 18.2 10.5 0.8 181 196 A R H <5S+ 0 0 142 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.718 131.2 4.6 -79.9 -24.9 17.6 14.2 1.6 182 197 A G T X5S+ 0 0 28 -4,-1.5 4,-2.4 -3,-0.2 5,-0.2 0.589 124.7 29.5-128.1 -86.7 14.7 14.6 -0.8 183 198 A P H >5S+ 0 0 46 0, 0.0 4,-2.1 0, 0.0 -3,-0.1 0.772 114.0 57.4 -69.8 -25.3 12.8 12.1 -2.9 184 199 A A H > S+ 0 0 2 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.888 114.8 59.4 -62.0 -33.8 11.8 10.5 2.5 186 201 A E H X S+ 0 0 134 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.931 107.8 45.3 -55.9 -46.0 9.2 12.3 0.2 187 202 A F H X S+ 0 0 16 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.928 113.1 48.8 -63.3 -47.9 8.2 8.8 -1.0 188 203 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.921 113.3 47.0 -59.2 -45.6 8.0 7.2 2.4 189 204 A I H X S+ 0 0 23 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.922 112.6 50.7 -62.3 -44.1 6.0 10.1 3.8 190 205 A E H X S+ 0 0 107 -4,-2.4 4,-2.2 -5,-0.3 -2,-0.2 0.917 112.1 46.5 -55.9 -49.6 3.6 10.0 0.8 191 206 A K H X S+ 0 0 27 -4,-2.7 4,-1.1 2,-0.2 -1,-0.2 0.844 112.9 48.6 -71.1 -34.0 3.1 6.2 1.1 192 207 A V H X S+ 0 0 0 -4,-2.2 4,-3.1 -5,-0.2 3,-0.4 0.940 113.2 47.0 -66.6 -48.2 2.5 6.4 4.9 193 208 A R H X S+ 0 0 116 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.842 103.8 64.1 -65.4 -29.5 0.0 9.3 4.5 194 209 A A H < S+ 0 0 75 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.911 117.4 26.6 -55.7 -45.2 -1.7 7.4 1.6 195 210 A V H < S+ 0 0 86 -4,-1.1 -2,-0.2 -3,-0.4 -1,-0.2 0.831 131.2 37.6 -90.0 -34.3 -2.7 4.6 4.1 196 211 A R H < 0 0 105 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.696 360.0 360.0 -89.3 -22.7 -2.9 6.6 7.4 197 212 A G < 0 0 106 -4,-2.3 -1,-0.2 -5,-0.4 -2,-0.1 -0.294 360.0 360.0 90.4 360.0 -4.3 9.8 6.2