==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE HYDROLASE 01-SEP-98 1BS9 . COMPND 2 MOLECULE: ACETYL XYLAN ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PENICILLIUM PURPUROGENUM; . AUTHOR D.GHOSH,M.ERMAN,M.W.SAWICKI,P.LALA,D.R.WEEKS,N.LI, . 207 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8190.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 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 . 5 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 27.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 0 1 0 0 0 1 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 2 0 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 . 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 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 1 A S 0 0 175 0, 0.0 78,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 141.3 25.8 8.1 36.1 2 2 A a - 0 0 53 76,-0.1 2,-0.1 1,-0.1 4,-0.0 -0.515 360.0-124.3 -68.7 143.5 22.6 7.1 34.3 3 3 A P - 0 0 24 0, 0.0 3,-0.1 0, 0.0 33,-0.1 -0.346 14.5-120.1 -79.1 168.2 20.4 9.9 33.3 4 4 A A S S+ 0 0 78 1,-0.2 79,-2.4 78,-0.1 2,-0.4 0.844 99.6 25.4 -73.7 -31.1 16.7 10.1 34.3 5 5 A I E -a 83 0A 15 77,-0.2 32,-1.6 28,-0.1 2,-0.4 -0.997 67.2-173.1-135.0 135.4 15.6 10.1 30.7 6 6 A H E -ab 84 37A 10 77,-2.4 79,-2.1 -2,-0.4 2,-0.4 -0.998 8.8-154.4-133.4 139.5 17.3 8.9 27.5 7 7 A V E -ab 85 38A 0 30,-2.3 32,-2.2 -2,-0.4 2,-0.4 -0.896 3.2-160.9-115.2 137.9 16.3 9.3 23.9 8 8 A F E -ab 86 39A 0 77,-2.6 79,-2.5 -2,-0.4 2,-0.4 -0.984 12.2-169.1-113.5 130.3 17.0 7.2 20.9 9 9 A G E -ab 87 40A 0 30,-2.0 32,-2.9 -2,-0.4 2,-0.4 -0.960 6.5-163.7-121.3 140.8 16.6 8.7 17.4 10 10 A A E -a 88 0A 0 77,-2.2 79,-2.2 -2,-0.4 82,-0.2 -0.982 16.0-140.2-125.1 127.9 16.7 7.0 14.1 11 11 A R - 0 0 15 7,-0.5 9,-0.2 -2,-0.4 81,-0.1 -0.254 18.3-102.4 -83.6 167.9 17.1 8.9 10.8 12 12 A E > - 0 0 33 79,-0.2 3,-1.7 1,-0.2 -1,-0.1 -0.320 57.1 -60.6 -85.0 169.1 15.5 8.5 7.4 13 13 A T T 3 S+ 0 0 34 1,-0.3 33,-0.2 76,-0.1 -1,-0.2 -0.272 118.5 3.1 -58.9 131.8 17.0 6.9 4.3 14 14 A T T 3 S+ 0 0 72 31,-3.1 -1,-0.3 1,-0.3 32,-0.1 0.199 91.4 139.4 71.4 -2.9 20.2 8.5 2.9 15 15 A A < - 0 0 19 -3,-1.7 -1,-0.3 30,-0.1 3,-0.1 -0.324 62.8 -98.6 -61.6 148.4 20.5 11.0 5.8 16 16 A S - 0 0 99 1,-0.1 4,-0.3 -3,-0.1 -1,-0.1 -0.278 58.3 -72.9 -64.8 151.5 24.0 11.6 7.1 17 17 A P S S+ 0 0 112 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.181 103.9 51.9 -50.0 135.7 24.8 9.6 10.3 18 18 A G S S- 0 0 22 23,-0.3 -7,-0.5 -3,-0.1 23,-0.2 -0.971 111.7 -36.8 133.7-147.5 23.1 11.1 13.3 19 19 A Y > - 0 0 61 -2,-0.3 3,-2.1 1,-0.2 70,-0.2 0.689 62.7-173.4 -90.7 -23.0 19.4 11.9 13.9 20 20 A G G > S- 0 0 27 -4,-0.3 3,-1.9 1,-0.3 -1,-0.2 -0.312 73.3 -14.6 55.6-142.4 18.3 13.2 10.5 21 21 A S G > S+ 0 0 35 1,-0.3 3,-0.7 2,-0.2 4,-0.3 0.501 126.4 77.6 -75.3 -2.4 14.8 14.5 10.6 22 22 A S G <> S+ 0 0 1 -3,-2.1 4,-2.3 1,-0.2 3,-0.4 0.628 72.4 88.6 -71.0 -12.8 14.2 12.9 14.0 23 23 A S H <> S+ 0 0 41 -3,-1.9 4,-2.9 1,-0.2 5,-0.3 0.822 74.5 64.3 -58.2 -34.1 16.3 15.8 15.4 24 24 A T H <> S+ 0 0 73 -3,-0.7 4,-1.4 1,-0.2 -1,-0.2 0.938 112.5 31.5 -55.6 -51.2 13.2 18.1 15.8 25 25 A V H > S+ 0 0 5 -3,-0.4 4,-2.2 -4,-0.3 5,-0.2 0.882 117.9 55.8 -81.4 -33.1 11.5 15.9 18.4 26 26 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.956 111.4 44.6 -56.8 -48.1 14.8 14.6 20.0 27 27 A N H X S+ 0 0 90 -4,-2.9 4,-2.1 -5,-0.2 -1,-0.2 0.840 108.6 58.3 -67.8 -28.8 16.0 18.1 20.6 28 28 A G H X S+ 0 0 15 -4,-1.4 4,-1.3 -5,-0.3 -1,-0.2 0.921 108.7 44.9 -65.4 -42.9 12.6 19.1 21.9 29 29 A V H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 3,-0.3 0.931 111.2 53.0 -66.1 -46.4 12.8 16.4 24.6 30 30 A L H < S+ 0 0 51 -4,-2.5 6,-0.3 1,-0.2 -1,-0.2 0.882 112.0 45.1 -58.6 -37.5 16.4 17.3 25.5 31 31 A S H < S+ 0 0 92 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.742 110.7 53.2 -78.2 -19.5 15.5 20.9 26.0 32 32 A A H < S+ 0 0 39 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.773 117.3 39.0 -80.8 -23.2 12.3 20.1 28.0 33 33 A Y S >< S- 0 0 38 -4,-1.7 3,-2.3 -5,-0.1 -1,-0.3 -0.741 81.3-152.7-131.1 80.0 14.4 17.9 30.4 34 34 A P T 3 S+ 0 0 121 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.242 84.4 32.6 -54.4 139.0 17.8 19.3 31.2 35 35 A G T 3 S+ 0 0 67 1,-0.4 -30,-0.1 -5,-0.1 -31,-0.1 0.154 89.4 124.2 96.3 -19.9 20.2 16.5 32.0 36 36 A S < - 0 0 18 -3,-2.3 -1,-0.4 -6,-0.3 2,-0.3 -0.341 47.4-150.8 -68.9 157.3 18.6 14.1 29.6 37 37 A T E -b 6 0A 60 -32,-1.6 -30,-2.3 -3,-0.1 2,-0.3 -0.876 7.8-158.5-130.8 163.4 20.8 12.5 27.0 38 38 A A E -b 7 0A 27 -2,-0.3 2,-0.3 -32,-0.2 -30,-0.2 -0.951 4.7-168.1-140.5 152.8 20.3 11.1 23.5 39 39 A E E -b 8 0A 64 -32,-2.2 -30,-2.0 -2,-0.3 2,-0.3 -0.984 21.0-127.1-139.8 149.3 22.0 8.8 21.1 40 40 A A E -b 9 0A 19 -2,-0.3 2,-0.3 -32,-0.2 -30,-0.2 -0.733 30.3-110.5 -91.6 142.5 21.4 8.1 17.4 41 41 A I - 0 0 1 -32,-2.9 2,-0.8 -2,-0.3 -23,-0.3 -0.567 25.7-137.4 -71.1 129.7 20.8 4.6 16.1 42 42 A N + 0 0 135 -2,-0.3 29,-0.1 25,-0.1 -1,-0.1 -0.815 52.1 122.4 -91.2 105.7 23.7 3.3 14.1 43 43 A Y S S- 0 0 15 -2,-0.8 -32,-0.1 24,-0.1 17,-0.1 -0.957 72.4 -95.4-157.2 166.3 22.3 1.5 11.0 44 44 A P - 0 0 23 0, 0.0 -30,-0.2 0, 0.0 3,-0.1 0.816 34.7-164.4 -62.2 -35.4 22.6 1.9 7.3 45 45 A A + 0 0 0 15,-0.2 -31,-3.1 1,-0.2 2,-0.3 0.946 45.1 136.7 45.3 57.4 19.6 4.1 6.6 46 46 A b - 0 0 0 -33,-0.2 14,-0.2 10,-0.2 -1,-0.2 -0.870 53.6-165.3-135.2 162.9 20.0 3.2 3.0 47 47 A G S S- 0 0 31 -2,-0.3 9,-0.3 -3,-0.1 10,-0.2 -0.154 79.9 -64.1-138.9 34.1 18.0 2.2 -0.1 48 48 A G S S+ 0 0 46 7,-2.6 2,-0.2 1,-0.3 8,-0.2 0.291 92.5 137.1 99.1 -7.8 20.7 0.9 -2.4 49 49 A Q > > - 0 0 78 6,-0.3 5,-2.2 1,-0.1 3,-0.9 -0.475 56.8-135.0 -73.8 141.3 22.5 4.2 -2.9 50 50 A S G > 5S+ 0 0 116 1,-0.2 3,-1.7 3,-0.2 -1,-0.1 0.829 99.7 69.4 -67.2 -26.4 26.3 4.1 -2.8 51 51 A S G 3 5S+ 0 0 100 1,-0.3 -1,-0.2 2,-0.1 -5,-0.0 0.842 105.0 40.7 -59.7 -33.3 26.4 7.2 -0.4 52 52 A b G < 5S- 0 0 27 -3,-0.9 3,-0.3 3,-0.1 -1,-0.3 0.170 134.2 -83.9-105.7 18.9 25.0 5.2 2.4 53 53 A G T < 5 - 0 0 69 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.425 59.9 -91.3 99.7 -0.7 27.0 2.0 1.8 54 54 A G S - 0 0 48 -9,-0.3 4,-2.9 -8,-0.2 5,-0.2 -0.194 28.4-104.0 -64.1 162.7 19.3 -2.4 -0.1 57 57 A Y H > S+ 0 0 41 1,-0.2 4,-2.7 -10,-0.2 5,-0.2 0.917 123.3 52.3 -57.0 -38.9 16.2 -1.1 1.8 58 58 A S H > S+ 0 0 45 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.928 112.2 43.6 -66.6 -42.6 15.5 -4.7 2.9 59 59 A S H > S+ 0 0 52 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.881 113.6 52.1 -66.8 -39.4 19.1 -5.2 4.3 60 60 A S H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -15,-0.2 0.935 111.1 47.2 -60.9 -48.1 19.0 -1.7 5.8 61 61 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.2 5,-0.2 0.933 112.3 49.2 -59.7 -48.7 15.7 -2.4 7.6 62 62 A A H X S+ 0 0 37 -4,-2.2 4,-1.7 -5,-0.2 -1,-0.2 0.925 113.8 45.6 -60.8 -46.4 16.9 -5.7 8.9 63 63 A Q H X S+ 0 0 112 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.861 112.1 53.7 -60.2 -37.9 20.1 -4.2 10.2 64 64 A G H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.891 104.3 52.6 -68.2 -40.3 18.2 -1.4 11.7 65 65 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.953 113.0 45.8 -59.7 -46.2 15.8 -3.6 13.7 66 66 A A H X S+ 0 0 49 -4,-1.7 4,-2.8 1,-0.2 -2,-0.2 0.877 111.4 52.4 -64.3 -38.6 18.8 -5.4 15.2 67 67 A A H X S+ 0 0 22 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.893 109.9 48.1 -65.1 -40.8 20.5 -2.1 15.9 68 68 A V H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.4 0.949 114.2 46.3 -63.2 -50.6 17.5 -0.7 17.8 69 69 A A H X S+ 0 0 8 -4,-2.4 4,-2.6 -5,-0.2 5,-0.4 0.948 114.7 47.0 -60.2 -46.9 17.1 -3.9 19.8 70 70 A S H X S+ 0 0 80 -4,-2.8 4,-2.1 -5,-0.2 5,-0.3 0.932 115.7 44.2 -60.0 -46.7 20.8 -4.0 20.6 71 71 A A H X S+ 0 0 19 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.916 119.0 40.7 -66.8 -47.6 21.1 -0.4 21.6 72 72 A V H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.2 5,-0.2 0.918 116.4 48.4 -71.7 -43.5 17.9 -0.2 23.7 73 73 A N H X S+ 0 0 39 -4,-2.6 4,-1.8 -5,-0.4 -2,-0.2 0.918 114.5 45.6 -65.1 -40.5 18.3 -3.5 25.4 74 74 A S H X S+ 0 0 58 -4,-2.1 4,-2.1 -5,-0.4 -1,-0.2 0.918 113.0 50.1 -67.7 -41.8 21.9 -2.9 26.3 75 75 A F H X S+ 0 0 16 -4,-2.0 4,-2.4 -5,-0.3 -2,-0.2 0.925 109.6 51.5 -61.0 -45.2 21.2 0.6 27.6 76 76 A N H < S+ 0 0 6 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.869 108.0 52.2 -62.0 -35.5 18.3 -0.7 29.7 77 77 A S H < S+ 0 0 91 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.892 114.1 43.3 -66.6 -37.5 20.6 -3.3 31.2 78 78 A Q H < S+ 0 0 137 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.847 130.6 24.5 -68.5 -37.4 23.1 -0.5 32.1 79 79 A a >< + 0 0 8 -4,-2.4 3,-1.5 -5,-0.2 -1,-0.2 -0.698 69.0 170.9-133.0 70.8 20.4 1.9 33.3 80 80 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.670 77.6 47.8 -67.4 -16.1 17.4 -0.0 34.4 81 81 A S T 3 S+ 0 0 102 -78,-0.1 2,-0.4 2,-0.1 -5,-0.1 0.358 84.8 111.0-106.9 9.4 15.5 2.9 36.0 82 82 A T < - 0 0 1 -3,-1.5 2,-0.3 -6,-0.2 -77,-0.2 -0.638 67.7-127.7 -85.0 131.2 16.0 5.3 33.1 83 83 A K E -a 5 0A 79 -79,-2.4 -77,-2.4 -2,-0.4 2,-0.4 -0.620 27.1-145.8 -75.6 137.2 12.9 6.2 31.2 84 84 A I E -ac 6 125A 0 40,-3.0 42,-2.9 -2,-0.3 43,-1.1 -0.851 15.2-168.5-114.3 139.7 13.3 5.8 27.4 85 85 A V E -ac 7 127A 0 -79,-2.1 -77,-2.6 -2,-0.4 2,-0.4 -0.988 8.7-157.8-120.3 134.3 11.9 7.7 24.5 86 86 A L E -ac 8 128A 0 41,-2.1 43,-2.6 -2,-0.4 2,-0.4 -0.936 10.4-179.5-109.4 137.8 12.1 6.5 20.9 87 87 A V E +ac 9 129A 2 -79,-2.5 -77,-2.2 -2,-0.4 2,-0.4 -0.990 5.8 172.3-135.2 124.4 11.9 8.8 17.9 88 88 A G E -ac 10 130A 1 41,-2.6 43,-2.1 -2,-0.4 2,-0.5 -0.997 17.8-153.7-139.4 138.0 12.1 7.5 14.3 89 89 A Y E > - c 0 131A 3 -79,-2.2 3,-2.2 -2,-0.4 2,-0.2 -0.939 61.6 -48.0-112.8 121.9 11.6 9.2 11.0 90 90 A S T >> S+ 0 0 11 41,-3.3 4,-2.1 -2,-0.5 3,-0.9 -0.397 139.3 12.6 59.7-118.2 10.5 7.3 7.9 91 91 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.2 -2,-0.2 -1,-0.3 0.876 131.1 58.3 -54.2 -35.3 12.7 4.2 7.6 92 92 A G H <> S+ 0 0 0 -3,-2.2 4,-1.2 1,-0.2 -1,-0.3 0.846 105.0 48.7 -63.8 -33.7 13.8 5.0 11.2 93 93 A G H <> S+ 0 0 0 -3,-0.9 4,-2.3 38,-0.3 -1,-0.2 0.898 108.3 54.4 -66.5 -44.1 10.2 4.8 12.3 94 94 A E H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.897 107.2 49.4 -56.5 -46.2 9.8 1.4 10.5 95 95 A I H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.880 114.5 45.3 -67.1 -34.9 12.8 -0.2 12.3 96 96 A M H X S+ 0 0 0 -4,-1.2 4,-2.6 -5,-0.2 5,-0.3 0.853 108.9 57.2 -68.9 -38.8 11.5 1.0 15.7 97 97 A D H X S+ 0 0 3 -4,-2.3 4,-2.7 2,-0.2 5,-0.4 0.948 111.1 42.4 -58.2 -50.6 7.9 -0.1 14.8 98 98 A V H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 18,-0.4 0.940 114.7 50.1 -64.6 -45.5 9.1 -3.6 14.2 99 99 A A H < S+ 0 0 0 -4,-1.9 17,-1.8 -5,-0.2 18,-1.6 0.905 121.5 32.9 -62.4 -40.5 11.4 -3.7 17.2 100 100 A L H < S+ 0 0 1 -4,-2.6 -1,-0.2 15,-0.2 -2,-0.2 0.854 131.1 29.4 -83.4 -40.5 8.8 -2.4 19.7 101 101 A c H < S- 0 0 6 -4,-2.7 -3,-0.2 -5,-0.3 14,-0.2 0.571 89.6-155.6-101.5 -12.5 5.5 -3.9 18.2 102 102 A G < + 0 0 0 -4,-2.2 -1,-0.2 -5,-0.4 12,-0.2 -0.290 48.1 127.4 69.9-153.9 6.8 -7.1 16.6 103 103 A G S S- 0 0 28 10,-3.0 10,-0.2 -4,-0.1 11,-0.1 0.402 70.8-115.1 83.0 -3.8 4.9 -8.6 13.8 104 104 A G - 0 0 1 8,-0.4 7,-0.2 10,-0.3 9,-0.1 -0.053 20.6 -98.5 67.9-173.7 7.9 -8.8 11.4 105 105 A D B > > -F 110 0B 1 5,-2.6 5,-2.0 1,-0.1 3,-1.6 -0.672 38.8-178.7-145.4 75.6 8.2 -6.9 8.2 106 106 A P G > 5S+ 0 0 104 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.840 75.4 58.0 -60.0 -33.4 7.3 -9.4 5.5 107 107 A N G 3 5S+ 0 0 120 1,-0.3 -49,-0.1 2,-0.1 46,-0.0 0.776 111.0 45.1 -64.3 -21.4 7.8 -7.2 2.5 108 108 A Q G < 5S- 0 0 35 -3,-1.6 -1,-0.3 2,-0.1 -46,-0.2 0.259 119.0-108.3-103.2 7.5 11.3 -6.7 3.5 109 109 A G T < 5 + 0 0 57 -3,-1.6 2,-1.0 -4,-0.3 -2,-0.1 0.681 69.8 143.2 76.3 19.1 12.0 -10.4 4.4 110 110 A Y B < +F 105 0B 38 -5,-2.0 -5,-2.6 1,-0.2 -1,-0.2 -0.803 21.9 174.8 -94.6 102.4 12.1 -9.8 8.1 111 111 A T + 0 0 126 -2,-1.0 2,-0.4 -7,-0.2 -1,-0.2 0.676 41.0 97.9 -91.3 -21.9 10.5 -13.0 9.2 112 112 A N - 0 0 78 1,-0.1 -8,-0.4 -7,-0.1 4,-0.1 -0.589 49.8-168.5 -72.5 127.6 10.7 -13.0 13.0 113 113 A T + 0 0 101 -2,-0.4 -10,-3.0 -10,-0.2 -1,-0.1 0.419 47.7 110.6 -99.5 1.7 7.4 -11.8 14.4 114 114 A A S S- 0 0 47 -12,-0.2 -10,-0.3 -11,-0.1 -12,-0.2 -0.393 80.3-101.1 -73.6 149.6 8.5 -11.4 18.1 115 115 A V - 0 0 51 -14,-0.2 -15,-0.2 1,-0.1 -16,-0.2 -0.526 33.4-152.7 -57.9 133.6 8.9 -8.1 19.8 116 116 A Q + 0 0 42 -17,-1.8 2,-0.2 -18,-0.4 -16,-0.2 0.694 67.3 85.2 -95.5 -20.3 12.7 -7.5 19.7 117 117 A L S S- 0 0 9 -18,-1.6 -48,-0.1 1,-0.1 -47,-0.1 -0.519 87.9-107.4 -74.8 147.6 13.1 -5.3 22.8 118 118 A S > - 0 0 42 -49,-0.2 4,-2.7 -2,-0.2 5,-0.2 -0.282 27.9-108.6 -68.7 162.0 13.4 -7.2 26.0 119 119 A S H > S+ 0 0 110 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.900 121.1 51.2 -57.7 -42.2 10.6 -7.2 28.5 120 120 A S H > S+ 0 0 77 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.896 111.1 49.0 -59.9 -42.5 12.5 -4.9 30.9 121 121 A A H > S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 3,-0.3 0.920 106.9 53.6 -69.0 -43.7 13.2 -2.5 28.0 122 122 A V H < S+ 0 0 28 -4,-2.7 3,-0.5 1,-0.2 -1,-0.2 0.914 106.5 54.7 -57.7 -39.5 9.6 -2.4 26.8 123 123 A N H < S+ 0 0 100 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.864 110.2 45.3 -63.4 -35.0 8.5 -1.5 30.3 124 124 A M H < S+ 0 0 25 -4,-1.3 -40,-3.0 -3,-0.3 2,-0.6 0.590 86.4 98.0 -89.4 -8.7 10.9 1.5 30.4 125 125 A V E < +c 84 0A 0 -4,-1.4 -40,-0.2 -3,-0.5 3,-0.1 -0.674 47.9 173.2 -72.1 116.9 10.0 2.8 27.0 126 126 A K E + 0 0 48 -42,-2.9 2,-0.3 -2,-0.6 -41,-0.2 0.726 59.9 12.7-104.0 -23.6 7.5 5.5 28.0 127 127 A A E -c 85 0A 0 -43,-1.1 -41,-2.1 78,-0.1 2,-0.4 -0.972 56.1-170.4-154.6 140.8 6.9 7.1 24.6 128 128 A A E -cd 86 167A 0 38,-2.4 40,-2.3 -2,-0.3 2,-0.5 -0.999 7.1-164.8-133.7 130.9 7.6 6.3 21.0 129 129 A I E -cd 87 168A 0 -43,-2.6 -41,-2.6 -2,-0.4 2,-0.4 -0.975 6.2-177.3-122.0 119.6 7.1 8.8 18.1 130 130 A F E -cd 88 169A 0 38,-2.4 40,-2.6 -2,-0.5 2,-0.4 -0.963 3.0-170.9-113.4 135.8 7.1 7.6 14.6 131 131 A M E S-cd 89 170A 3 -43,-2.1 -41,-3.3 -2,-0.4 -38,-0.3 -0.994 71.0 -4.7-127.8 128.8 6.7 10.1 11.6 132 132 A G S S+ 0 0 0 38,-2.6 39,-0.1 -2,-0.4 -38,-0.1 0.761 80.6 177.8 65.5 30.1 6.2 9.0 8.1 133 133 A D > - 0 0 0 37,-0.4 3,-2.2 1,-0.2 -1,-0.2 -0.468 30.0-143.3 -69.8 121.9 6.5 5.3 8.9 134 134 A P T 3 S+ 0 0 0 0, 0.0 19,-2.0 0, 0.0 17,-0.2 0.605 98.1 66.0 -60.8 -12.3 5.9 3.1 5.8 135 135 A M T 3 S+ 0 0 4 19,-0.2 20,-2.0 17,-0.1 43,-0.1 0.365 72.9 131.6 -87.6 3.4 4.2 0.6 8.0 136 136 A F < + 0 0 3 -3,-2.2 15,-2.2 18,-0.2 2,-0.3 -0.304 30.1 176.7 -52.9 135.9 1.3 3.0 8.7 137 137 A R B > -G 150 0C 77 13,-0.2 3,-0.7 17,-0.2 13,-0.2 -0.934 33.4-116.3-142.0 117.6 -2.1 1.5 8.2 138 138 A A T 3 S+ 0 0 31 11,-3.2 10,-0.1 -2,-0.3 3,-0.1 -0.202 92.7 48.5 -56.2 142.0 -5.1 3.7 9.0 139 139 A G T 3 S+ 0 0 77 1,-0.4 2,-0.3 18,-0.1 -1,-0.2 0.464 71.1 123.7 108.1 7.1 -7.2 2.5 11.9 140 140 A L X - 0 0 26 -3,-0.7 3,-1.8 1,-0.1 -1,-0.4 -0.749 66.2-123.7 -92.7 147.9 -4.7 1.7 14.6 141 141 A S T 3 S+ 0 0 102 -2,-0.3 -1,-0.1 1,-0.3 19,-0.0 0.732 106.1 55.7 -68.1 -21.7 -5.3 3.5 17.9 142 142 A Y T 3 S+ 0 0 7 26,-0.1 27,-2.2 2,-0.0 2,-0.3 0.242 87.2 103.7 -93.2 11.1 -1.9 5.1 18.0 143 143 A E E < -e 169 0A 30 -3,-1.8 2,-0.3 25,-0.2 27,-0.2 -0.748 44.0-176.4-102.7 148.4 -2.0 6.8 14.7 144 144 A V E +e 170 0A 33 25,-2.7 27,-1.9 -2,-0.3 2,-0.2 -0.986 36.5 62.6-136.2 142.8 -2.6 10.4 14.0 145 145 A G S S- 0 0 33 -2,-0.3 27,-0.2 25,-0.2 -2,-0.0 -0.665 84.8 -74.3 130.6 175.8 -3.0 12.3 10.7 146 146 A T S S+ 0 0 91 -2,-0.2 2,-0.3 2,-0.0 26,-0.3 0.569 82.4 118.6 -89.3 -2.4 -5.2 12.5 7.6 147 147 A d + 0 0 6 24,-1.9 24,-0.1 1,-0.2 -10,-0.1 -0.470 32.7 175.6 -69.8 126.1 -4.0 9.3 6.0 148 148 A A + 0 0 90 -2,-0.3 -1,-0.2 -10,-0.1 31,-0.1 0.218 69.8 40.9-110.0 7.8 -7.0 7.0 5.6 149 149 A A S S- 0 0 33 29,-0.1 -11,-3.2 -12,-0.0 2,-0.3 0.231 88.8-112.4-122.1-117.1 -5.1 4.2 3.7 150 150 A G B -G 137 0C 7 -13,-0.2 -13,-0.2 23,-0.1 29,-0.1 -0.969 20.9 -92.4 179.0 173.2 -1.6 3.0 4.4 151 151 A G > - 0 0 9 -15,-2.2 3,-1.7 -2,-0.3 27,-0.2 -0.158 46.9 -82.9-103.7-170.7 1.9 2.8 3.1 152 152 A F T 3 S+ 0 0 88 25,-1.7 -17,-0.1 1,-0.3 26,-0.1 0.713 130.1 32.5 -75.9 -18.7 4.2 0.5 1.1 153 153 A D T 3 S+ 0 0 5 -19,-2.0 -1,-0.3 24,-0.3 -46,-0.1 -0.121 92.3 170.0-115.6 32.7 5.0 -1.8 4.1 154 154 A Q < - 0 0 86 -3,-1.7 -18,-0.2 1,-0.1 -19,-0.2 -0.050 38.0-109.4 -56.2 142.4 1.6 -1.3 5.8 155 155 A R - 0 0 5 -20,-2.0 -1,-0.1 1,-0.1 3,-0.1 -0.287 43.0-100.4 -58.2 151.2 0.6 -3.4 8.8 156 156 A P > - 0 0 78 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.410 43.0 -88.9 -73.4 155.6 -2.2 -5.9 8.0 157 157 A A T 3 S+ 0 0 76 1,-0.3 -18,-0.1 -2,-0.1 0, 0.0 -0.358 116.9 33.2 -56.2 136.6 -5.8 -5.3 8.9 158 158 A G T 3 S+ 0 0 82 1,-0.3 -1,-0.3 -3,-0.1 2,-0.0 0.371 83.6 147.6 96.0 -7.3 -6.3 -6.6 12.4 159 159 A F < - 0 0 34 -3,-1.8 2,-0.4 -56,-0.0 -1,-0.3 -0.326 24.6-171.3 -64.0 144.6 -2.8 -5.8 13.7 160 160 A S - 0 0 97 -59,-0.1 3,-0.1 -20,-0.1 -20,-0.0 -0.997 13.7-148.0-134.7 135.8 -2.4 -4.8 17.4 161 161 A c > - 0 0 3 -2,-0.4 3,-1.9 1,-0.1 4,-0.2 -0.924 11.4-144.4 -99.1 127.6 0.7 -3.5 19.0 162 162 A P T 3 S+ 0 0 105 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.833 103.5 47.8 -59.3 -29.2 1.1 -4.6 22.7 163 163 A S T > S+ 0 0 10 1,-0.2 3,-2.2 -63,-0.2 4,-0.3 0.078 73.4 129.7 -98.7 25.1 2.7 -1.2 23.4 164 164 A A G X + 0 0 21 -3,-1.9 3,-1.7 1,-0.3 -1,-0.2 0.819 65.1 61.4 -45.5 -41.1 -0.0 0.8 21.6 165 165 A A G 3 S+ 0 0 73 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.653 101.7 53.5 -68.0 -15.0 -0.6 3.2 24.5 166 166 A K G < S+ 0 0 40 -3,-2.2 -38,-2.4 -39,-0.1 2,-0.4 0.419 98.2 82.2 -95.9 -1.1 3.0 4.4 24.3 167 167 A I E < -d 128 0A 2 -3,-1.7 2,-0.4 -4,-0.3 -38,-0.2 -0.849 44.4-176.8-116.7 144.3 3.1 5.4 20.6 168 168 A K E -d 129 0A 61 -40,-2.3 -38,-2.4 -2,-0.4 2,-0.4 -0.988 14.4-175.8-126.3 130.6 2.1 8.2 18.4 169 169 A S E -de 130 143A 1 -27,-2.2 -25,-2.7 -2,-0.4 2,-0.4 -0.987 9.8-155.5-128.2 123.9 2.6 7.6 14.7 170 170 A Y E +de 131 144A 3 -40,-2.6 -38,-2.6 -2,-0.4 -37,-0.4 -0.828 23.1 150.5-110.5 135.3 1.9 10.4 12.2 171 171 A e - 0 0 0 -27,-1.9 -24,-1.9 -2,-0.4 2,-0.2 -0.904 25.0-148.1-162.7 133.4 1.0 10.3 8.5 172 172 A D > - 0 0 16 -2,-0.3 3,-1.7 -26,-0.3 9,-0.3 -0.649 28.1-112.1-107.9 160.0 -1.0 12.5 6.2 173 173 A A T 3 S+ 0 0 43 1,-0.3 7,-0.3 -2,-0.2 8,-0.2 0.793 111.3 56.7 -63.6 -39.6 -3.0 11.5 3.1 174 174 A S T 3 S+ 0 0 48 7,-0.2 9,-2.9 6,-0.1 -1,-0.3 0.489 80.3 110.8 -82.9 -0.8 -0.9 13.1 0.5 175 175 A D <> - 0 0 0 -3,-1.7 6,-2.0 7,-0.2 4,-0.5 -0.578 54.1-159.4 -73.7 126.1 2.3 11.2 1.6 176 176 A P T 4 S+ 0 0 43 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.465 85.8 43.0 -83.4 -2.2 3.3 8.6 -1.1 177 177 A Y T 4 S+ 0 0 99 -26,-0.1 -25,-1.7 7,-0.1 -24,-0.3 0.775 125.4 24.7-111.2 -50.6 5.3 6.5 1.4 178 178 A e T 4 S+ 0 0 0 -27,-0.2 -27,-0.3 -6,-0.1 2,-0.2 0.624 136.6 24.6 -90.2 -15.1 3.4 6.1 4.6 179 179 A d S < S- 0 0 4 -4,-0.5 -27,-0.2 -29,-0.1 -6,-0.1 -0.524 90.5-102.7-124.7-164.9 0.1 6.7 2.7 180 180 A N S S+ 0 0 121 -7,-0.3 -6,-0.1 -2,-0.2 -7,-0.1 -0.086 77.6 116.8-116.1 30.6 -1.0 6.3 -0.9 181 181 A G - 0 0 23 -6,-2.0 -7,-0.2 -9,-0.3 -6,-0.1 0.003 63.9-128.4 -86.1-167.2 -0.8 10.0 -1.9 182 182 A S S S+ 0 0 119 1,-0.1 2,-0.7 -7,-0.0 -7,-0.2 0.297 71.7 95.8-133.6 13.8 1.3 11.7 -4.5 183 183 A N >> - 0 0 71 -9,-2.9 3,-1.3 1,-0.2 4,-0.6 -0.838 43.3-173.4-115.7 99.6 3.1 14.6 -2.8 184 184 A A H >> S+ 0 0 49 -2,-0.7 3,-1.0 1,-0.3 4,-0.6 0.803 79.3 71.4 -59.4 -29.1 6.5 13.8 -1.6 185 185 A A H >4 S+ 0 0 68 1,-0.3 3,-1.3 2,-0.2 4,-0.4 0.858 89.3 62.9 -57.1 -34.9 6.9 17.2 0.1 186 186 A T H X4 S+ 0 0 26 -3,-1.3 3,-1.3 1,-0.3 -1,-0.3 0.849 94.8 60.7 -56.1 -37.3 4.4 16.1 2.7 187 187 A H H << S+ 0 0 6 -3,-1.0 3,-0.4 -4,-0.6 -1,-0.3 0.749 103.6 50.2 -63.4 -23.9 6.8 13.4 3.8 188 188 A Q T << S+ 0 0 109 -3,-1.3 3,-0.3 -4,-0.6 -1,-0.2 0.438 100.9 64.0 -92.3 -2.1 9.5 15.9 4.7 189 189 A G <> + 0 0 30 -3,-1.3 4,-2.2 -4,-0.4 3,-0.4 0.418 61.6 103.0-108.5 5.8 7.3 18.2 6.9 190 190 A Y H > S+ 0 0 0 -3,-0.4 4,-2.7 -4,-0.2 5,-0.4 0.780 74.1 63.7 -70.0 -22.7 6.2 16.2 9.8 191 191 A G H > S+ 0 0 9 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.956 113.4 34.1 -63.9 -44.3 8.7 17.7 12.3 192 192 A S H 4 S+ 0 0 118 -3,-0.4 4,-0.3 2,-0.2 -2,-0.2 0.884 121.5 48.8 -78.8 -30.9 7.2 21.2 11.9 193 193 A E H < S+ 0 0 84 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.927 132.0 11.9 -71.7 -44.3 3.6 19.9 11.4 194 194 A Y H X S+ 0 0 18 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.370 94.1 105.3-119.2 2.4 3.4 17.5 14.4 195 195 A G H X S+ 0 0 9 -4,-1.4 4,-2.3 -5,-0.4 5,-0.1 0.868 84.8 45.8 -53.4 -46.4 6.5 18.3 16.5 196 196 A S H > S+ 0 0 103 -4,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.880 113.3 48.5 -68.5 -41.0 4.6 20.2 19.2 197 197 A Q H > S+ 0 0 100 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.889 112.0 50.9 -62.3 -40.1 1.9 17.5 19.5 198 198 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.919 110.3 48.1 -64.7 -44.8 4.5 14.8 19.6 199 199 A L H X S+ 0 0 39 -4,-2.3 4,-2.7 -5,-0.2 -2,-0.2 0.900 108.9 54.3 -65.9 -37.4 6.4 16.6 22.4 200 200 A A H X S+ 0 0 57 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.906 109.1 48.9 -58.5 -42.9 3.1 17.1 24.3 201 201 A F H X S+ 0 0 27 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.956 111.1 48.8 -63.5 -47.9 2.5 13.4 24.2 202 202 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 3,-0.4 0.930 110.7 51.4 -56.9 -46.5 6.0 12.7 25.4 203 203 A K H X S+ 0 0 110 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.885 106.1 55.0 -57.7 -40.0 5.7 15.1 28.3 204 204 A S H < S+ 0 0 84 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.836 112.8 42.5 -65.1 -29.1 2.4 13.5 29.3 205 205 A K H < S+ 0 0 77 -4,-1.5 -2,-0.2 -3,-0.4 -1,-0.2 0.831 117.1 44.5 -86.2 -31.6 4.1 10.1 29.5 206 206 A L H < 0 0 11 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.876 360.0 360.0 -84.3 -36.1 7.3 11.2 31.3 207 207 A G < 0 0 99 -4,-2.5 -3,-0.1 -5,-0.2 -4,-0.1 0.369 360.0 360.0 96.4 360.0 5.8 13.5 33.9