==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-APR-09 3H2J . COMPND 2 MOLECULE: ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOMONAS ORYZAE PV. ORYZAE; . AUTHOR G.APARNA,A.CHATTERJEE,R.V.SONTI,R.SANKARANARAYANAN . 386 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15164.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 8.5 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 21 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 114 29.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 3.1 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 0 0 3 3 1 0 0 1 0 0 0 3 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 1 1 1 1 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 1 0 0 0 1 0 0 0 1 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 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 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 2 A P 0 0 125 0, 0.0 3,-0.1 0, 0.0 42,-0.0 0.000 360.0 360.0 360.0 147.4 17.1 24.3 16.1 2 3 A A > - 0 0 73 1,-0.1 3,-2.0 2,-0.1 40,-0.2 -0.314 360.0 -79.7 -67.4 154.7 20.1 23.3 14.0 3 4 A R T 3 S+ 0 0 100 1,-0.3 40,-0.2 38,-0.1 -1,-0.1 -0.324 119.2 23.3 -56.6 130.1 21.2 19.6 14.1 4 5 A G T 3 S+ 0 0 6 38,-3.0 -1,-0.3 1,-0.3 143,-0.2 0.400 81.7 151.6 94.8 -4.2 23.1 18.9 17.2 5 6 A T < - 0 0 54 -3,-2.0 37,-2.4 37,-0.2 2,-0.4 -0.427 47.6-122.2 -64.3 131.3 21.7 21.8 19.3 6 7 A L E +A 41 0A 57 35,-0.2 35,-0.2 -2,-0.2 3,-0.1 -0.620 33.9 173.3 -77.4 129.1 21.7 21.0 23.1 7 8 A L E - 0 0 76 33,-2.3 2,-0.3 1,-0.4 34,-0.2 0.831 64.7 -0.3-102.0 -49.2 18.3 21.2 24.6 8 9 A T E -A 40 0A 73 32,-1.3 32,-2.1 2,-0.0 -1,-0.4 -0.991 60.8-176.4-144.5 149.0 18.7 19.9 28.1 9 10 A S E +A 39 0A 60 -2,-0.3 2,-0.3 30,-0.2 30,-0.2 -0.986 10.2 157.5-144.8 150.5 21.6 18.6 30.1 10 11 A N E -A 38 0A 83 28,-1.8 28,-3.1 -2,-0.3 2,-0.3 -0.885 36.3-116.5-175.6 141.8 22.0 17.1 33.6 11 12 A F E -A 37 0A 95 -2,-0.3 26,-0.3 26,-0.3 3,-0.1 -0.611 23.0-178.7 -82.3 142.1 24.2 14.9 35.9 12 13 A L E - 0 0 41 24,-3.4 2,-0.3 1,-0.4 25,-0.2 0.809 56.6 -34.6-105.3 -49.6 22.6 11.7 37.2 13 14 A T E -A 36 0A 49 23,-1.2 23,-2.5 2,-0.0 -1,-0.4 -0.926 48.3-126.5-161.2-176.3 25.3 10.1 39.4 14 15 A S E -A 35 0A 55 -2,-0.3 2,-0.4 21,-0.2 21,-0.2 -0.998 6.9-158.1-148.2 143.9 29.0 9.4 39.9 15 16 A Y E -A 34 0A 22 19,-2.4 19,-3.0 -2,-0.3 2,-0.0 -0.991 19.8-134.2-126.5 125.0 31.2 6.4 40.5 16 17 A T > - 0 0 74 -2,-0.4 4,-2.2 17,-0.2 5,-0.2 -0.328 25.8-113.1 -72.4 158.5 34.6 6.6 42.2 17 18 A R H > S+ 0 0 50 1,-0.2 4,-2.5 2,-0.2 13,-0.4 0.914 120.6 50.8 -57.7 -41.3 37.5 4.8 40.6 18 19 A D H > S+ 0 0 104 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.874 106.6 53.1 -64.0 -39.5 37.6 2.5 43.7 19 20 A A H > S+ 0 0 39 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.902 112.1 46.0 -62.7 -40.3 33.8 1.8 43.4 20 21 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.894 109.9 52.6 -70.3 -40.1 34.4 0.7 39.8 21 22 A S H X S+ 0 0 21 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.875 105.6 56.6 -63.0 -34.6 37.5 -1.4 40.7 22 23 A A H < S+ 0 0 66 -4,-2.1 4,-0.5 2,-0.2 -1,-0.2 0.919 107.4 47.7 -61.9 -43.4 35.3 -3.1 43.3 23 24 A M H >< S+ 0 0 38 -4,-1.5 3,-1.8 1,-0.2 -2,-0.2 0.945 110.8 50.4 -62.1 -49.4 32.8 -4.1 40.6 24 25 A L H 3< S+ 0 0 21 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.826 103.5 61.0 -58.3 -32.7 35.5 -5.4 38.3 25 26 A A T 3< 0 0 71 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.655 360.0 360.0 -70.2 -14.8 36.9 -7.4 41.2 26 27 A S < 0 0 139 -3,-1.8 -3,-0.1 -4,-0.5 -4,-0.0 0.075 360.0 360.0 -37.3 360.0 33.6 -9.3 41.3 27 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 28 38 A E 0 0 156 0, 0.0 2,-0.4 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 -55.4 41.0 -5.3 36.3 29 39 A Q - 0 0 147 -5,-0.1 2,-0.1 -4,-0.0 -11,-0.1 -0.924 360.0-128.9-113.6 135.0 41.6 -1.9 37.9 30 40 A A - 0 0 1 -2,-0.4 76,-0.2 -13,-0.4 -9,-0.1 -0.440 13.4-167.9 -74.3 149.3 39.8 1.3 37.0 31 41 A K + 0 0 64 74,-2.5 33,-0.3 -2,-0.1 2,-0.3 0.636 67.6 49.3-107.0 -24.3 42.0 4.4 36.3 32 42 A a S S- 0 0 0 73,-2.2 2,-0.2 -15,-0.1 30,-0.2 -0.824 71.6-127.0-123.7 156.5 39.2 6.9 36.3 33 43 A N E - B 0 61A 39 28,-3.2 28,-1.4 -2,-0.3 2,-0.4 -0.598 37.5-139.6 -85.1 157.2 36.2 8.1 38.3 34 44 A V E -AB 15 60A 0 -19,-3.0 -19,-2.4 -2,-0.2 2,-0.5 -0.967 14.1-162.9-131.5 121.7 33.1 8.2 36.0 35 45 A R E -AB 14 59A 81 24,-2.8 24,-3.2 -2,-0.4 2,-0.5 -0.860 12.2-147.3-102.3 133.0 30.4 10.8 36.0 36 46 A V E +AB 13 58A 0 -23,-2.5 -24,-3.4 -2,-0.5 -23,-1.2 -0.880 21.4 172.3-105.2 124.4 27.1 10.0 34.3 37 47 A A E -AB 11 57A 2 20,-2.7 20,-2.8 -2,-0.5 2,-0.3 -0.909 14.8-155.4-127.7 154.3 25.2 12.8 32.6 38 48 A E E +AB 10 56A 20 -28,-3.1 -28,-1.8 -2,-0.3 2,-0.3 -0.920 16.3 171.0-127.7 155.1 22.1 12.7 30.4 39 49 A F E -AB 9 55A 5 16,-1.8 16,-2.0 -2,-0.3 2,-0.3 -0.980 23.5-141.0-158.0 164.0 20.9 15.2 27.7 40 50 A T E +AB 8 54A 17 -32,-2.1 -33,-2.3 -2,-0.3 -32,-1.3 -0.911 27.4 175.9-126.3 155.6 18.4 15.8 25.0 41 51 A Y E -AB 6 53A 0 12,-2.6 12,-1.8 -2,-0.3 2,-0.3 -0.969 32.3 -94.3-156.3 169.3 19.1 17.5 21.7 42 52 A A E + B 0 52A 4 -37,-2.4 -38,-3.0 -2,-0.3 10,-0.2 -0.707 51.2 142.3 -90.5 139.2 17.8 18.5 18.3 43 53 A T E - B 0 51A 5 8,-2.7 8,-2.3 -2,-0.3 2,-0.3 -0.737 43.3 -84.8-152.3-161.8 18.4 16.2 15.3 44 54 A I E - B 0 50A 24 6,-0.2 72,-0.1 -2,-0.2 96,-0.1 -0.861 25.8-127.6-123.4 158.6 16.5 15.2 12.2 45 55 A G > - 0 0 4 4,-2.8 3,-1.5 -2,-0.3 6,-0.1 -0.138 47.8 -83.9 -86.2-171.8 13.9 12.6 11.2 46 56 A V T 3 S+ 0 0 28 1,-0.3 -1,-0.1 2,-0.1 86,-0.0 0.687 133.3 47.8 -69.9 -17.5 14.2 10.0 8.4 47 57 A E T 3 S- 0 0 163 2,-0.1 -1,-0.3 3,-0.1 188,-0.0 0.234 124.2-103.1-104.2 9.8 12.9 12.7 6.0 48 58 A G S < S+ 0 0 49 -3,-1.5 -2,-0.1 1,-0.3 3,-0.1 0.566 77.1 141.6 80.2 8.7 15.3 15.3 7.3 49 59 A E - 0 0 64 1,-0.1 -4,-2.8 -5,-0.1 -1,-0.3 -0.359 62.7 -80.2 -79.0 162.4 12.6 17.0 9.3 50 60 A P E +B 44 0A 106 0, 0.0 2,-0.3 0, 0.0 -6,-0.2 -0.362 62.5 153.9 -64.9 141.2 13.2 18.5 12.7 51 61 A A E -B 43 0A 6 -8,-2.3 -8,-2.7 -6,-0.1 2,-0.3 -0.922 30.6-130.1-154.4 175.9 13.2 16.0 15.6 52 62 A T E +B 42 0A 43 -2,-0.3 70,-0.6 -10,-0.2 71,-0.5 -0.907 20.3 174.3-133.7 162.3 14.6 15.4 19.1 53 63 A A E -B 41 0A 1 -12,-1.8 -12,-2.6 -2,-0.3 2,-0.2 -0.968 20.4-128.4-159.7 165.9 16.4 12.6 20.9 54 64 A S E +B 40 0A 3 64,-0.4 60,-2.7 61,-0.3 61,-0.5 -0.677 24.7 175.9-116.2 171.5 18.1 11.8 24.2 55 65 A G E -BC 39 113A 1 -16,-2.0 -16,-1.8 58,-0.3 2,-0.3 -0.989 26.3-112.5-166.8 169.5 21.5 10.4 25.1 56 66 A V E -BC 38 112A 0 56,-2.5 56,-2.0 -2,-0.3 2,-0.4 -0.866 19.6-162.8-113.9 147.3 24.0 9.4 27.7 57 67 A L E -BC 37 111A 0 -20,-2.8 -20,-2.7 -2,-0.3 2,-0.6 -0.975 1.6-163.7-133.4 117.5 27.4 11.0 28.4 58 68 A L E -BC 36 110A 0 52,-2.9 52,-1.6 -2,-0.4 -22,-0.2 -0.902 8.6-166.0-103.5 120.9 30.1 9.3 30.5 59 69 A I E -B 35 0A 15 -24,-3.2 -24,-2.8 -2,-0.6 50,-0.1 -0.907 5.0-153.7-113.7 115.9 32.8 11.6 31.7 60 70 A P E +B 34 0A 3 0, 0.0 2,-0.3 0, 0.0 -26,-0.2 -0.443 23.5 161.3 -80.6 159.0 36.1 10.2 33.1 61 71 A G E +B 33 0A 9 -28,-1.4 -28,-3.2 43,-0.1 2,-0.2 -0.962 9.5 101.7-170.9 156.7 38.1 12.1 35.6 62 72 A G S > S- 0 0 32 -2,-0.3 3,-1.8 3,-0.2 -30,-0.0 -0.647 71.9 -73.4 141.1 162.9 40.9 11.8 38.2 63 73 A E T 3 S+ 0 0 183 1,-0.3 3,-0.5 -2,-0.2 -1,-0.1 0.908 131.9 36.1 -52.5 -52.5 44.6 12.4 38.9 64 74 A R T 3 S+ 0 0 128 -33,-0.3 -1,-0.3 1,-0.2 -32,-0.0 0.190 116.4 63.2 -87.8 17.6 45.8 9.4 36.8 65 75 A a < + 0 0 0 -3,-1.8 -1,-0.2 -5,-0.0 -3,-0.2 -0.255 66.1 146.3-137.2 47.8 43.0 10.2 34.4 66 76 A S - 0 0 91 -3,-0.5 -5,-0.1 -5,-0.1 -3,-0.0 -0.364 31.6-147.0 -79.2 166.2 43.6 13.6 33.0 67 77 A G S S+ 0 0 20 2,-0.1 2,-0.1 -2,-0.1 -1,-0.1 0.050 70.8 167.4 -90.3-154.7 42.7 14.4 29.4 68 78 A P - 0 0 82 0, 0.0 88,-0.3 0, 0.0 -2,-0.1 0.499 67.5-153.5 -66.5 140.1 42.6 15.5 26.7 69 79 A Y E -d 156 0A 16 86,-2.5 88,-2.5 -2,-0.1 89,-0.6 -0.603 11.9-122.9 -93.1 148.0 40.1 12.7 26.2 70 80 A P E - 0 0 0 0, 0.0 39,-2.0 0, 0.0 2,-0.6 -0.570 29.0-125.6 -80.5 151.4 39.2 10.8 23.0 71 81 A L E -de 160 109A 3 88,-2.4 90,-2.7 -2,-0.2 2,-0.7 -0.899 23.9-164.6-103.2 118.3 35.5 11.0 22.2 72 82 A L E -de 161 110A 0 37,-3.2 39,-2.7 -2,-0.6 2,-0.4 -0.892 6.6-153.5-110.0 111.7 33.9 7.6 21.7 73 83 A G E -de 162 111A 1 88,-2.9 90,-2.1 -2,-0.7 2,-0.4 -0.658 18.7-158.5 -79.8 132.4 30.5 7.5 20.0 74 84 A W E -de 163 112A 6 37,-3.6 39,-0.7 -2,-0.4 2,-0.6 -0.916 13.4-153.5-119.9 141.7 28.5 4.4 21.1 75 85 A G E -d 164 0A 1 88,-1.4 90,-1.9 -2,-0.4 93,-0.2 -0.947 17.8-145.1-113.3 118.8 25.7 2.5 19.6 76 86 A H - 0 0 11 -2,-0.6 95,-0.2 37,-0.5 3,-0.1 -0.401 22.2-105.8 -79.2 158.2 23.4 0.6 21.9 77 87 A P - 0 0 35 0, 0.0 89,-0.1 0, 0.0 -1,-0.1 -0.006 62.6 -42.7 -72.7-178.1 21.7 -2.8 21.0 78 88 A T - 0 0 20 1,-0.1 2,-0.5 2,-0.0 187,-0.2 -0.201 58.0-174.2 -51.8 126.3 18.1 -3.5 20.1 79 89 A E + 0 0 41 -3,-0.1 185,-0.1 1,-0.1 -1,-0.1 -0.958 17.8 169.1-129.2 113.4 15.7 -1.6 22.4 80 90 A A + 0 0 0 -2,-0.5 181,-3.0 180,-0.1 2,-1.0 0.541 56.5 93.5 -98.8 -10.2 11.9 -2.3 22.0 81 91 A L B > -j 261 0B 38 179,-0.2 3,-1.8 1,-0.2 38,-0.4 -0.753 65.6-155.8 -86.3 107.2 10.9 -0.4 25.2 82 92 A R T 3 S+ 0 0 94 179,-1.7 37,-1.7 -2,-1.0 -1,-0.2 0.849 88.5 50.8 -49.4 -43.2 10.1 3.0 23.9 83 93 A A T 3 S+ 0 0 66 178,-0.5 -1,-0.3 35,-0.2 2,-0.2 0.501 80.1 125.8 -78.5 -3.5 10.7 4.8 27.3 84 94 A Q < - 0 0 41 -3,-1.8 2,-0.5 35,-0.1 35,-0.4 -0.364 38.2-171.0 -64.1 126.3 14.1 3.2 27.9 85 95 A E > - 0 0 32 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.982 18.2-148.7-119.1 123.5 16.9 5.7 28.5 86 96 A Q H > S+ 0 0 22 -2,-0.5 4,-2.7 1,-0.2 5,-0.2 0.903 97.3 55.2 -55.9 -46.8 20.5 4.4 28.6 87 97 A A H > S+ 0 0 1 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.917 112.1 43.3 -55.0 -45.8 21.7 7.0 31.1 88 98 A K H > S+ 0 0 51 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.845 111.3 53.6 -71.2 -33.5 19.0 6.0 33.6 89 99 A E H X S+ 0 0 91 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.915 108.9 50.0 -66.3 -41.5 19.5 2.3 33.0 90 100 A I H <>S+ 0 0 6 -4,-2.7 5,-2.6 2,-0.2 6,-0.3 0.924 112.2 48.2 -60.7 -44.1 23.2 2.7 33.8 91 101 A R H ><5S+ 0 0 77 -4,-1.8 3,-1.8 -5,-0.2 -2,-0.2 0.925 110.3 50.3 -62.9 -45.9 22.2 4.6 36.9 92 102 A D H 3<5S+ 0 0 100 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.814 107.3 55.2 -63.7 -28.6 19.7 1.9 38.0 93 103 A A T ><5S- 0 0 34 -4,-1.9 3,-1.7 -5,-0.2 -1,-0.3 0.327 115.6-117.9 -85.6 8.3 22.4 -0.8 37.4 94 104 A K T < 5 - 0 0 152 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.834 69.9 -56.6 59.3 34.1 24.6 1.1 39.9 95 105 A G T 3 > S- 0 0 29 -2,-2.2 4,-2.5 -3,-0.1 3,-1.9 -0.980 76.8-120.9-149.7 137.3 27.8 -1.7 32.6 98 108 A P H 3>>S+ 0 0 15 0, 0.0 4,-2.2 0, 0.0 5,-1.2 0.762 110.9 66.0 -50.8 -28.6 30.9 -2.3 30.4 99 109 A L H 34>S+ 0 0 4 3,-0.2 5,-2.6 2,-0.2 6,-0.2 0.875 115.8 28.4 -62.6 -35.0 30.5 1.3 29.1 100 110 A V H <4>S+ 0 0 0 -3,-1.9 5,-1.8 3,-0.2 -1,-0.1 0.925 127.5 41.4 -86.9 -55.8 31.4 2.5 32.6 101 111 A T H <5S+ 0 0 4 -4,-2.5 -2,-0.2 -6,-0.4 -1,-0.1 0.752 128.7 24.8 -66.9 -29.9 33.6 -0.3 33.9 102 112 A R T <5S+ 0 0 56 -4,-2.2 -3,-0.2 -5,-0.3 -1,-0.2 0.711 132.6 21.1-110.1 -25.1 35.6 -1.0 30.8 103 113 A L T > XS+ 0 0 2 -5,-1.2 3,-1.8 -4,-0.2 5,-1.3 0.838 123.2 38.0-110.5 -63.1 35.7 2.2 28.8 104 114 A A G > - 0 0 2 -61,-0.5 3,-1.6 22,-0.1 -61,-0.3 0.121 37.3 -50.0 87.6 158.8 18.1 6.8 18.9 116 126 A L T 3 S+ 0 0 3 17,-0.2 -63,-0.1 1,-0.2 3,-0.1 -0.369 126.5 18.9 -61.1 136.0 15.0 8.3 17.3 117 127 A G T 3 S+ 0 0 2 -65,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.407 108.8 88.7 85.6 -3.4 11.8 7.1 18.9 118 128 A L S X S+ 0 0 1 -3,-1.6 3,-2.0 7,-0.1 -64,-0.4 -0.806 84.3 0.1-122.8 165.7 13.3 5.9 22.1 119 129 A G T 3 S- 0 0 14 -37,-1.7 -34,-0.1 -38,-0.4 -35,-0.1 -0.345 133.0 -16.1 59.6-132.9 14.0 7.5 25.5 120 130 A K T 3 S+ 0 0 97 -36,-0.0 -1,-0.3 -2,-0.0 -37,-0.1 0.286 100.5 130.5 -88.7 11.2 13.0 11.2 25.4 121 131 A S < - 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f 0 195A 16 -90,-1.9 3,-2.4 -2,-0.3 2,-0.5 -0.949 68.2 -33.4-121.8 134.3 27.1 -3.8 20.0 166 176 A S T >> S+ 0 0 11 29,-2.2 3,-1.3 -2,-0.4 4,-1.1 -0.506 144.3 6.7 65.3-115.0 24.6 -5.8 18.0 167 177 A Q H >> S+ 0 0 2 -2,-0.5 4,-2.2 1,-0.3 3,-0.7 0.891 133.2 64.1 -60.6 -32.8 22.2 -3.3 16.3 168 178 A G H <> S+ 0 0 0 -3,-2.4 4,-1.9 1,-0.3 -1,-0.3 0.733 94.2 56.3 -59.7 -26.3 24.8 -1.0 17.8 169 179 A G H <> S+ 0 0 0 -3,-1.3 4,-1.9 26,-0.4 -1,-0.3 0.824 106.6 50.7 -74.4 -32.6 27.5 -2.5 15.6 170 180 A H H S+ 0 0 68 -4,-2.2 4,-2.6 2,-0.2 5,-0.6 0.894 113.7 47.8 -65.1 -42.8 28.7 8.9 7.1 179 189 A I H X5S+ 0 0 1 -4,-2.7 4,-2.2 3,-0.2 5,-0.4 0.949 112.5 49.2 -64.1 -47.8 31.4 10.6 8.9 180 190 A E H <5S+ 0 0 16 -4,-2.8 4,-0.2 -5,-0.2 -2,-0.2 0.866 117.5 41.1 -59.7 -37.7 34.1 9.5 6.5 181 191 A A H <5S+ 0 0 65 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.858 137.6 3.2 -80.4 -36.4 32.0 10.6 3.5 182 192 A H H <5S+ 0 0 135 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.548 128.9 38.2-130.3 -11.1 30.7 13.9 4.8 183 193 A L X< + 0 0 31 -4,-2.2 4,-2.1 -5,-0.6 -3,-0.2 0.027 63.1 122.0-137.4 34.9 31.9 15.0 8.2 184 194 A S T 4 S+ 0 0 72 -5,-0.4 5,-0.2 -4,-0.2 -4,-0.1 0.731 78.0 53.3 -72.1 -21.4 35.6 14.0 8.6 185 195 A K T 4 S+ 0 0 206 1,-0.1 3,-0.2 -6,-0.1 -1,-0.2 0.875 113.7 42.5 -79.1 -36.9 36.8 17.6 9.3 186 196 A E T 4 S+ 0 0 74 1,-0.3 2,-0.5 -7,-0.1 -2,-0.2 0.830 125.0 36.6 -75.7 -34.2 34.3 18.0 12.1 187 197 A F S < S- 0 0 0 -4,-2.1 2,-1.6 -8,-0.2 -1,-0.3 -0.907 74.0-155.3-125.6 102.9 34.9 14.5 13.5 188 198 A H E -f 159 0A 117 -30,-0.7 -28,-3.0 -2,-0.5 2,-0.4 -0.606 19.7-157.8 -78.6 89.9 38.5 13.3 13.3 189 199 A L E +f 160 0A 23 -2,-1.6 -28,-0.2 -30,-0.2 3,-0.1 -0.546 27.1 162.4 -73.9 123.9 37.9 9.6 13.3 190 200 A V E + 0 0 15 -30,-2.9 2,-0.3 -2,-0.4 -29,-0.2 0.531 65.3 14.6-116.7 -13.8 40.9 7.5 14.4 191 201 A A E -f 161 0A 0 -31,-0.9 -29,-1.8 125,-0.1 2,-0.4 -0.963 51.1-171.8-163.9 143.6 39.3 4.2 15.2 192 202 A S E +fg 162 318A 0 125,-1.6 127,-2.3 -2,-0.3 -29,-0.2 -0.998 4.7 178.4-137.6 132.2 36.1 2.2 14.7 193 203 A A E -f 163 0A 0 -31,-2.9 -29,-0.8 -2,-0.4 127,-0.1 -0.569 8.0-170.5-138.0 74.8 35.2 -1.1 16.3 194 204 A P E -f 164 0A 0 0, 0.0 127,-2.2 0, 0.0 2,-0.5 -0.394 14.3-147.4 -63.7 141.2 31.8 -2.4 15.4 195 205 A I E -fh 165 321A 0 -31,-2.2 -29,-2.2 125,-0.2 -26,-0.4 -0.956 61.1 -29.2-121.1 121.5 30.8 -5.4 17.5 196 206 A S S S+ 0 0 6 125,-2.9 -27,-0.2 -2,-0.5 -26,-0.1 0.840 88.6 160.2 45.5 47.9 28.6 -8.3 16.3 197 207 A G - 0 0 2 124,-0.2 2,-1.6 -28,-0.2 3,-0.3 -0.705 50.6-120.3-102.2 151.7 26.7 -6.2 13.8 198 208 A P + 0 0 13 0, 0.0 3,-0.3 0, 0.0 6,-0.1 -0.507 46.8 155.8 -85.7 68.7 24.7 -7.2 10.8 199 209 A Y S S+ 0 0 3 -2,-1.6 110,-2.5 1,-0.3 2,-1.2 0.824 75.9 53.6 -63.6 -34.2 26.7 -5.3 8.2 200 210 A A S > S+ 0 0 0 -3,-0.3 4,-2.3 1,-0.2 -1,-0.3 -0.644 80.4 166.1 -98.2 68.4 25.5 -7.8 5.5 201 211 A L H > + 0 0 0 -2,-1.2 4,-1.8 -3,-0.3 -1,-0.2 0.898 68.2 42.3 -54.2 -53.4 22.0 -7.0 6.6 202 212 A E H > S+ 0 0 37 102,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.925 115.8 50.3 -63.5 -44.5 20.1 -8.5 3.7 203 213 A Q H > S+ 0 0 53 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.853 107.1 55.4 -62.4 -35.9 22.3 -11.6 3.6 204 214 A T H X S+ 0 0 14 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.917 109.5 45.7 -64.3 -44.0 21.8 -12.1 7.4 205 215 A F H < S+ 0 0 27 -4,-1.8 4,-0.4 2,-0.2 -2,-0.2 0.896 114.5 48.7 -66.0 -40.6 18.1 -12.1 7.0 206 216 A L H >< S+ 0 0 47 -4,-2.2 3,-1.5 1,-0.2 4,-0.3 0.970 109.8 50.6 -63.5 -53.1 18.3 -14.5 4.0 207 217 A D H 3< S+ 0 0 62 -4,-2.9 3,-0.2 1,-0.3 -1,-0.2 0.781 120.1 36.1 -56.7 -30.9 20.7 -16.9 5.7 208 218 A S T >< S+ 0 0 11 -4,-1.5 3,-1.6 -5,-0.2 -1,-0.3 0.271 82.3 110.3-107.1 10.9 18.5 -17.2 8.9 209 219 A W T < S+ 0 0 27 -3,-1.5 -1,-0.1 -4,-0.4 -2,-0.1 0.757 75.9 55.6 -57.9 -27.9 15.1 -17.0 7.2 210 220 A S T 3 S- 0 0 75 2,-0.5 -1,-0.3 -4,-0.3 70,-0.2 0.665 125.7 -99.3 -79.2 -17.0 14.3 -20.6 7.9 211 221 A G S < S+ 0 0 8 -3,-1.6 7,-3.2 1,-0.3 2,-0.3 0.166 100.6 58.0 117.2 -15.3 14.9 -20.0 11.6 212 222 A S B -K 217 0C 58 5,-0.3 -2,-0.5 -5,-0.1 -1,-0.3 -0.945 60.3-165.5-141.2 160.8 18.4 -21.4 11.7 213 223 A N - 0 0 22 3,-2.8 -5,-0.1 -2,-0.3 114,-0.0 -0.679 50.3 -74.6-133.1-172.2 21.7 -20.7 9.9 214 224 A A S S+ 0 0 111 -2,-0.2 3,-0.1 1,-0.2 113,-0.1 0.801 131.2 47.2 -59.2 -28.6 25.0 -22.4 9.4 215 225 A V S S- 0 0 30 1,-0.2 2,-0.3 111,-0.1 -1,-0.2 0.924 121.3 -81.5 -80.3 -47.3 25.9 -21.5 13.0 216 226 A G - 0 0 21 111,-0.2 -3,-2.8 110,-0.1 2,-0.3 -0.961 70.0 -16.3 174.3-157.1 22.7 -22.6 14.8 217 227 A E B -K 212 0C 97 -2,-0.3 2,-1.8 -5,-0.2 -5,-0.3 -0.588 47.4-139.1 -78.0 131.7 19.1 -21.7 15.7 218 228 A N > + 0 0 20 -7,-3.2 3,-2.3 -2,-0.3 4,-0.2 -0.503 32.7 173.7 -89.1 68.3 18.2 -18.0 15.3 219 229 A T T 3 S+ 0 0 25 -2,-1.8 58,-0.5 1,-0.3 3,-0.4 0.759 72.5 43.7 -44.7 -42.3 16.2 -18.1 18.6 220 230 A F T 3> S+ 0 0 28 -3,-0.2 4,-2.3 1,-0.2 3,-0.4 0.351 83.6 107.0 -91.9 6.7 15.5 -14.4 18.8 221 231 A G H <> + 0 0 10 -3,-2.3 4,-2.6 1,-0.2 5,-0.3 0.762 69.4 57.5 -56.7 -36.5 14.6 -14.1 15.1 222 232 A I H > S+ 0 0 2 -3,-0.4 4,-1.5 -4,-0.2 -1,-0.2 0.922 114.5 40.1 -62.3 -43.1 10.8 -13.7 15.4 223 233 A L H > S+ 0 0 9 -3,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.933 121.3 40.2 -70.5 -50.7 11.3 -10.6 17.6 224 234 A L H X S+ 0 0 27 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.899 117.2 49.2 -67.7 -42.0 14.2 -9.0 15.8 225 235 A G H X S+ 0 0 9 -4,-2.6 4,-2.0 -5,-0.3 -1,-0.2 0.880 112.1 48.7 -65.0 -38.9 12.8 -9.8 12.3 226 236 A S H X S+ 0 0 0 -4,-1.5 4,-2.5 -5,-0.3 5,-0.2 0.887 109.3 52.5 -67.9 -40.0 9.4 -8.4 13.3 227 237 A Y H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 -99,-0.2 0.940 110.4 48.9 -61.3 -46.4 10.9 -5.2 14.7 228 238 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.900 111.3 48.9 -60.8 -43.7 12.8 -4.7 11.4 229 239 A I H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.948 113.9 44.7 -63.4 -49.9 9.7 -5.3 9.3 230 240 A V H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.905 115.9 47.7 -61.5 -41.7 7.6 -2.8 11.3 231 241 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.907 110.4 50.3 -66.2 -44.2 10.3 -0.2 11.4 232 242 A M H X>S+ 0 0 0 -4,-2.7 4,-3.0 -5,-0.2 5,-0.5 0.820 109.5 53.8 -64.3 -29.3 11.1 -0.5 7.7 233 243 A Q H X5S+ 0 0 24 -4,-1.7 4,-2.1 3,-0.2 -2,-0.2 0.924 110.0 45.4 -69.5 -45.7 7.4 -0.0 7.0 234 244 A H H <5S+ 0 0 44 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.897 119.7 42.7 -63.8 -40.0 7.2 3.2 9.1 235 245 A T H <5S+ 0 0 18 -4,-2.5 -2,-0.2 -5,-0.1 -3,-0.2 0.940 133.8 15.5 -73.3 -49.4 10.4 4.4 7.4 236 246 A Y H <5S- 0 0 56 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.646 80.1-151.3-101.6 -18.8 9.7 3.5 3.8 237 247 A K << + 0 0 142 -4,-2.1 -4,-0.2 -5,-0.5 -3,-0.1 0.831 65.4 109.0 49.6 40.6 6.0 2.8 3.8 238 248 A N + 0 0 60 -6,-0.3 -1,-0.1 61,-0.1 -5,-0.1 0.304 55.0 71.2-126.8 7.7 6.4 0.3 0.9 239 249 A I S S- 0 0 19 1,-0.3 2,-0.3 60,-0.1 61,-0.1 0.900 103.8 -10.6 -93.2 -48.1 5.8 -3.1 2.6 240 250 A Y - 0 0 14 1,-0.1 -1,-0.3 59,-0.1 4,-0.0 -0.987 38.1-139.9-152.9 160.1 2.1 -3.3 3.4 241 251 A L S S+ 0 0 167 1,-0.4 -1,-0.1 -2,-0.3 3,-0.0 0.727 101.6 9.1 -88.9 -27.6 -1.2 -1.4 3.6 242 252 A E S > S- 0 0 104 -3,-0.1 3,-2.6 1,-0.0 -1,-0.4 -0.964 81.4-112.6-154.5 137.6 -2.0 -3.3 6.8 243 253 A P G >> S+ 0 0 17 0, 0.0 4,-2.8 0, 0.0 3,-2.1 0.697 106.9 73.5 -36.8 -37.7 0.1 -5.6 9.0 244 254 A G G 34 S+ 0 0 10 1,-0.3 5,-0.1 2,-0.2 8,-0.1 0.635 82.2 68.9 -60.0 -16.7 -2.1 -8.6 8.1 245 255 A Q G <4 S+ 0 0 92 -3,-2.6 43,-0.3 1,-0.1 -1,-0.3 0.701 118.0 21.4 -74.9 -18.6 -0.5 -8.8 4.6 246 256 A V T <4 S+ 0 0 4 -3,-2.1 39,-3.1 -4,-0.3 2,-0.4 0.743 121.8 52.7-114.0 -43.5 2.7 -9.9 6.3 247 257 A F B < S-L 284 0D 0 -4,-2.8 37,-0.2 37,-0.3 -1,-0.2 -0.821 75.7-127.9-104.8 138.1 1.8 -11.3 9.7 248 258 A Q > - 0 0 51 35,-2.8 4,-1.5 -2,-0.4 3,-0.5 -0.343 50.4 -58.8 -74.9 160.0 -0.7 -14.0 10.4 249 259 A D T 4 S+ 0 0 123 1,-0.3 -1,-0.1 2,-0.2 0, 0.0 -0.477 116.5 22.6 -73.6 152.2 -3.4 -13.4 13.1 250 260 A P T >> S+ 0 0 79 0, 0.0 3,-0.9 0, 0.0 4,-0.6 -0.984 122.8 55.6 -88.1 -2.4 -3.4 -12.8 16.0 251 261 A W H >> S+ 0 0 47 -3,-0.5 4,-2.2 1,-0.2 3,-1.1 0.825 93.5 71.6 -57.5 -36.9 0.2 -11.4 15.7 252 262 A A H 3< S+ 0 0 6 -4,-1.5 4,-0.5 1,-0.3 -1,-0.2 0.837 98.7 47.0 -50.4 -40.8 -0.8 -8.9 12.9 253 263 A A H <4 S+ 0 0 85 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.694 117.4 41.2 -78.9 -18.8 -2.8 -6.7 15.3 254 264 A K H X S+ 0 0 0 -4,-2.2 4,-1.1 1,-0.2 3,-0.7 0.890 91.5 48.3 -55.2 -47.7 3.1 -6.2 16.1 256 266 A E H >4 S+ 0 0 71 -4,-0.5 3,-0.5 1,-0.2 -1,-0.2 0.914 109.5 50.6 -64.4 -43.1 3.0 -2.4 15.5 257 267 A P H 34 S+ 0 0 88 0, 0.0 5,-0.4 0, 0.0 -1,-0.2 0.654 109.9 55.6 -68.8 -11.6 2.2 -1.4 19.1 258 268 A L H << S+ 0 0 17 -4,-0.8 3,-0.5 -3,-0.7 5,-0.2 0.757 83.5 88.2 -90.5 -27.1 5.1 -3.5 20.2 259 269 A F S << S- 0 0 2 -4,-1.1 -133,-0.3 -3,-0.5 -1,-0.2 -0.722 119.6 -4.3-118.5 88.9 7.9 -2.0 18.2 260 270 A P S S+ 0 0 1 0, 0.0 -1,-0.4 0, 0.0 -179,-0.2 0.618 113.9 113.5 -90.1 170.7 8.6 0.0 20.2 261 271 A G B S-j 81 0B 4 -181,-3.0 -179,-1.7 -3,-0.5 -178,-0.5 -0.669 75.6 -45.4-160.2-144.1 6.2 -0.2 23.0 262 272 A K S S+ 0 0 190 -5,-0.4 2,-0.4 -2,-0.2 -181,-0.1 0.385 107.9 73.7 -90.7 1.7 5.5 -0.9 26.7 263 273 A Q S S- 0 0 54 -183,-0.3 -2,-0.5 -5,-0.2 2,-0.1 -0.927 72.4-135.6-120.7 143.0 7.5 -4.1 26.6 264 274 A S > - 0 0 18 -2,-0.4 4,-2.2 -183,-0.1 5,-0.2 -0.465 34.4-106.9 -85.0 165.3 11.3 -4.8 26.5 265 275 A L H > S+ 0 0 36 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.876 123.7 52.4 -60.0 -37.8 12.6 -7.4 24.1 266 276 A T H > S+ 0 0 85 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.901 105.4 54.1 -66.1 -40.1 13.3 -9.6 27.2 267 277 A D H > S+ 0 0 63 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.954 111.2 45.9 -56.8 -51.4 9.7 -9.2 28.4 268 278 A M H X>S+ 0 0 0 -4,-2.2 5,-1.7 2,-0.2 4,-0.7 0.890 115.5 46.2 -58.5 -44.2 8.4 -10.4 25.0 269 279 A F H ><5S+ 0 0 68 -4,-2.3 3,-0.7 1,-0.2 -2,-0.2 0.952 113.9 46.4 -66.4 -50.0 10.9 -13.3 24.9 270 280 A L H 3<5S+ 0 0 127 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.756 122.3 36.1 -65.8 -25.5 10.3 -14.5 28.4 271 281 A N H 3<5S- 0 0 110 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.368 103.5-124.4-109.3 4.1 6.5 -14.3 28.1 272 282 A D T <<5 + 0 0 97 -3,-0.7 -3,-0.2 -4,-0.7 -4,-0.1 0.894 47.0 162.7 54.5 44.8 6.1 -15.4 24.5 273 283 A T S - 0 0 32 1,-0.1 3,-2.3 -4,-0.1 -56,-0.1 -0.264 39.9-101.9 -71.3 160.9 9.1 -19.2 19.3 277 287 A I G > S+ 0 0 13 -58,-0.5 3,-1.3 1,-0.3 4,-0.1 0.742 118.4 66.3 -56.6 -26.7 11.4 -19.6 16.2 278 288 A D G 3 S+ 0 0 113 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.585 97.8 55.3 -73.7 -8.0 10.1 -23.1 15.6 279 289 A K G X + 0 0 98 -3,-2.3 3,-1.0 1,-0.1 -1,-0.3 -0.004 69.6 121.2-111.6 28.0 6.7 -21.7 14.8 280 290 A V G X> + 0 0 14 -3,-1.3 4,-1.9 1,-0.2 3,-1.2 0.849 68.6 57.4 -60.4 -37.7 7.9 -19.3 12.1 281 291 A K G 34 S+ 0 0 148 1,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.708 109.5 44.8 -69.3 -19.1 5.7 -20.8 9.3 282 292 A S G <4 S+ 0 0 58 -3,-1.0 -1,-0.3 1,-0.1 -2,-0.2 0.315 111.2 57.6-102.6 4.5 2.5 -20.2 11.3 283 293 A Y T <4 S+ 0 0 0 -3,-1.2 -35,-2.8 -4,-0.2 2,-0.3 0.847 101.2 51.0 -98.6 -48.7 3.8 -16.7 12.2 284 294 A F B < S-L 247 0D 8 -4,-1.9 -37,-0.3 -37,-0.2 -1,-0.1 -0.668 94.9-100.5 -93.3 147.3 4.3 -15.1 8.8 285 295 A Q > - 0 0 58 -39,-3.1 4,-2.9 -2,-0.3 5,-0.2 -0.438 34.7-122.5 -63.8 136.3 1.7 -15.1 6.0 286 296 A P H > S+ 0 0 83 0, 0.0 4,-2.0 0, 0.0 5,-0.3 0.869 107.8 51.7 -46.8 -49.4 2.6 -17.8 3.4 287 297 A G H > S+ 0 0 51 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.942 114.7 40.6 -57.1 -52.7 2.9 -15.5 0.5 288 298 A F H > S+ 0 0 18 -43,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.899 111.3 58.2 -63.8 -41.0 5.2 -13.0 2.2 289 299 A Y H < S+ 0 0 24 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.872 115.1 34.7 -59.9 -38.2 7.3 -15.8 3.8 290 300 A S H X S+ 0 0 73 -4,-2.0 4,-0.9 -5,-0.2 -1,-0.2 0.709 115.0 57.6 -89.3 -21.1 8.1 -17.4 0.4 291 301 A D H X S+ 0 0 56 -4,-1.7 4,-1.0 -5,-0.3 7,-0.2 0.898 94.5 65.2 -74.7 -42.2 8.4 -14.2 -1.5 292 302 A F H >< S+ 0 0 0 -4,-2.3 3,-0.5 1,-0.2 6,-0.2 0.900 109.5 34.4 -48.6 -54.1 11.0 -12.6 0.7 293 303 A P H 34 S+ 0 0 56 0, 0.0 -1,-0.2 0, 0.0 -2,-0.2 0.787 122.2 45.9 -76.1 -25.7 13.8 -15.1 -0.2 294 304 A S H 3< S+ 0 0 91 -4,-0.9 -2,-0.2 1,-0.2 -3,-0.1 0.358 109.2 57.3 -99.0 7.1 12.9 -15.7 -3.8 295 305 A N X< - 0 0 50 -4,-1.0 3,-2.0 -3,-0.5 6,-0.2 -0.828 52.7-172.8-143.9 102.6 12.3 -12.1 -4.8 296 306 A P T 3 S+ 0 0 78 0, 0.0 9,-0.1 0, 0.0 -1,-0.1 0.689 91.9 60.7 -63.4 -19.9 15.0 -9.4 -4.5 297 307 A A T 3 S+ 0 0 56 4,-0.1 -5,-0.1 5,-0.1 5,-0.1 0.458 73.1 126.3 -86.7 -4.0 12.4 -6.8 -5.4 298 308 A N <> - 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