==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-MAR-08 2VQR . COMPND 2 MOLECULE: PUTATIVE SULFATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHIZOBIUM LEGUMINOSARUM BV. VICIAE; . AUTHOR S.JONAS,M.HYVONEN,F.HOLLFELDER . 512 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20540.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 328 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 7.6 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 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 34 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.4 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 4 1 2 0 1 3 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 0 0 2 2 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 PARALLEL BRIDGES PER LADDER . 5 2 0 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 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 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 3 A K 0 0 88 0, 0.0 2,-0.4 0, 0.0 203,-0.1 0.000 360.0 360.0 360.0 145.1 5.6 22.1 82.9 2 4 A K - 0 0 81 313,-0.0 2,-0.3 377,-0.0 313,-0.2 -0.979 360.0-179.7-123.1 127.3 7.9 23.6 80.4 3 5 A N E -a 315 0A 0 311,-2.4 313,-2.6 -2,-0.4 2,-0.4 -0.856 13.7-152.5-117.3 156.4 11.4 22.3 80.0 4 6 A V E -ab 316 207A 0 202,-2.3 204,-2.5 -2,-0.3 2,-0.6 -0.990 7.8-174.6-129.5 122.2 14.3 23.3 77.6 5 7 A L E -ab 317 208A 0 311,-3.1 313,-2.5 -2,-0.4 2,-0.7 -0.951 5.9-170.9-113.4 112.4 17.0 21.0 76.5 6 8 A L E -ab 318 209A 0 202,-2.5 204,-2.7 -2,-0.6 2,-0.7 -0.880 6.1-163.8-105.1 104.9 19.6 22.8 74.5 7 9 A I E -ab 319 210A 0 311,-3.5 313,-2.4 -2,-0.7 2,-0.6 -0.833 7.5-176.2 -93.7 119.4 21.9 20.3 72.9 8 10 A V E -ab 320 211A 0 202,-2.2 204,-2.2 -2,-0.7 313,-0.2 -0.945 0.6-176.8-120.3 102.6 25.1 21.8 71.7 9 11 A V E -a 321 0A 0 311,-2.8 313,-1.8 -2,-0.6 2,-0.4 -0.349 23.8-120.5 -85.9 176.4 27.6 19.5 69.9 10 12 A D S S- 0 0 0 204,-0.9 206,-0.3 311,-0.2 314,-0.1 -0.992 77.9 -3.9-126.5 127.9 30.9 20.8 68.7 11 13 A Q S S+ 0 0 0 -2,-0.4 2,-0.5 312,-0.3 313,-0.2 0.648 81.1 148.6 68.7 28.8 32.3 20.8 65.2 12 14 A W - 0 0 0 311,-0.4 -1,-0.2 202,-0.1 2,-0.1 -0.813 40.1-134.9-102.9 119.4 29.3 19.0 63.5 13 15 A R > - 0 0 9 -2,-0.5 3,-1.8 332,-0.2 332,-0.2 -0.390 11.2-127.7 -78.1 146.3 28.7 20.1 59.9 14 16 A A T 3 S+ 0 0 21 330,-1.2 3,-0.4 1,-0.3 331,-0.1 0.757 108.0 60.9 -62.0 -29.2 25.3 20.9 58.5 15 17 A D T 3 S+ 0 0 73 1,-0.2 -1,-0.3 329,-0.2 -2,-0.1 0.279 89.7 72.4 -86.5 12.3 25.8 18.4 55.6 16 18 A F S < S+ 0 0 0 -3,-1.8 -1,-0.2 12,-0.0 -2,-0.1 -0.362 70.2 109.0-114.1 45.0 26.2 15.6 58.1 17 19 A V >> - 0 0 4 -3,-0.4 4,-2.0 1,-0.1 3,-1.2 -0.905 58.4-154.5-124.6 105.4 22.5 15.6 58.9 18 20 A P H 3> S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.787 88.4 60.1 -53.7 -37.4 20.7 12.5 57.5 19 21 A H H 3> S+ 0 0 26 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.896 110.5 42.0 -61.2 -36.3 17.2 14.0 57.3 20 22 A V H <> S+ 0 0 18 -3,-1.2 4,-1.6 2,-0.2 -1,-0.2 0.891 111.8 53.9 -79.6 -44.5 18.4 16.7 54.9 21 23 A L H <>S+ 0 0 15 -4,-2.0 5,-2.7 1,-0.2 3,-0.4 0.932 112.3 45.6 -49.1 -53.2 20.6 14.3 52.9 22 24 A R H ><5S+ 0 0 97 -4,-2.8 3,-1.5 1,-0.2 -2,-0.2 0.883 107.4 58.1 -62.8 -38.2 17.5 12.1 52.4 23 25 A A H 3<5S+ 0 0 57 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.839 109.2 45.2 -57.1 -34.7 15.3 15.1 51.5 24 26 A D T 3<5S- 0 0 71 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.278 119.8-109.3 -98.1 10.1 17.7 16.0 48.7 25 27 A G T < 5S+ 0 0 72 -3,-1.5 2,-0.2 1,-0.2 -3,-0.2 0.702 73.2 138.6 70.5 26.4 17.9 12.3 47.4 26 28 A K < - 0 0 128 -5,-2.7 2,-0.5 -6,-0.2 -1,-0.2 -0.629 63.9 -93.1 -91.7 161.3 21.5 11.9 48.6 27 29 A I - 0 0 134 -2,-0.2 2,-1.4 -3,-0.1 -1,-0.1 -0.554 29.6-139.1 -70.8 125.6 22.9 8.8 50.3 28 30 A D + 0 0 61 -2,-0.5 -1,-0.1 1,-0.1 -12,-0.0 -0.690 26.7 179.5 -82.1 90.5 22.6 9.2 54.0 29 31 A F + 0 0 32 -2,-1.4 2,-0.3 204,-0.1 -1,-0.1 0.308 58.2 54.5 -84.2 -2.5 26.0 7.7 54.7 30 32 A L S S- 0 0 0 199,-0.1 2,-0.5 262,-0.0 260,-0.1 -0.971 77.3-127.6-129.5 160.2 25.9 8.1 58.5 31 33 A K + 0 0 147 -2,-0.3 265,-0.1 258,-0.1 3,-0.1 -0.904 34.2 154.6-111.4 130.9 23.4 6.9 61.0 32 34 A T > + 0 0 1 -2,-0.5 4,-3.0 1,-0.1 5,-0.2 -0.572 6.2 167.4-148.5 64.5 21.8 9.2 63.6 33 35 A P H > S+ 0 0 70 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.855 76.9 50.1 -58.2 -28.0 18.5 7.7 64.6 34 36 A N H > S+ 0 0 36 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.929 111.8 45.5 -79.5 -37.4 17.9 9.9 67.5 35 37 A L H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.928 110.8 57.6 -63.4 -41.4 18.6 13.2 65.7 36 38 A D H X S+ 0 0 18 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.851 101.1 55.4 -59.5 -34.8 16.4 11.7 63.0 37 39 A R H X S+ 0 0 44 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.921 107.2 49.0 -58.0 -52.7 13.6 11.4 65.6 38 40 A L H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 321,-0.3 0.942 111.3 51.3 -55.0 -39.5 13.8 15.1 66.5 39 41 A C H < S+ 0 0 0 -4,-2.3 320,-0.8 1,-0.2 -2,-0.2 0.917 109.9 48.2 -66.5 -41.6 13.7 15.9 62.7 40 42 A R H < S+ 0 0 145 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.861 120.7 37.6 -66.1 -32.2 10.6 13.8 62.2 41 43 A E H < S+ 0 0 54 -4,-2.0 314,-0.4 317,-0.2 -2,-0.2 0.704 125.4 24.2 -92.9 -20.5 8.9 15.4 65.2 42 44 A G S < S- 0 0 0 -4,-2.5 317,-2.3 -5,-0.2 2,-0.5 -0.279 91.4 -68.7-124.9-159.1 10.2 19.0 64.7 43 45 A V E -C 349 0A 1 306,-2.5 306,-2.6 315,-0.2 2,-0.6 -0.918 34.2-150.7-109.3 128.2 11.6 21.5 62.2 44 46 A T E -Cd 348 361A 2 316,-2.9 318,-3.0 -2,-0.5 2,-0.7 -0.924 8.5-148.0-100.4 122.4 14.9 21.1 60.6 45 47 A F E - d 0 362A 4 302,-3.4 3,-0.4 -2,-0.6 302,-0.4 -0.826 14.7-177.6 -92.8 111.9 16.7 24.3 59.6 46 48 A R E S+ 0 0 72 316,-2.3 317,-0.2 -2,-0.7 -1,-0.1 0.593 76.2 48.8 -92.7 -8.1 18.8 23.8 56.6 47 49 A N E S+ d 0 365A 6 315,-0.5 319,-2.4 317,-0.5 2,-0.4 -0.490 77.4 138.1-125.8 48.3 20.4 27.3 56.2 48 50 A H E - d 0 366A 1 -3,-0.4 297,-2.1 297,-0.4 2,-0.3 -0.859 27.4-177.3 -91.1 136.5 21.5 27.8 59.8 49 51 A V E -Ed 344 367A 1 317,-1.9 319,-1.9 -2,-0.4 2,-0.3 -0.961 29.9-122.2-132.7 153.0 24.9 29.3 60.4 50 52 A T - 0 0 0 293,-2.5 8,-0.1 -2,-0.3 3,-0.1 -0.685 27.1-135.5 -77.7 141.9 27.1 30.2 63.4 51 53 A T S S+ 0 0 0 -2,-0.3 360,-2.0 7,-0.2 2,-0.3 0.518 78.7 0.7 -82.1 -9.6 27.9 33.9 63.3 52 54 A C S S- 0 0 0 270,-0.3 360,-0.2 358,-0.2 -1,-0.1 -0.969 77.1-101.0-164.3 166.6 31.5 33.4 64.0 53 55 A V + 0 0 0 358,-0.5 360,-0.5 -2,-0.3 2,-0.2 -0.931 63.5 43.2-136.6 162.3 34.2 30.8 64.7 54 56 A P S > S- 0 0 9 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.328 87.3 -84.4 -87.3-139.4 36.0 29.2 66.5 55 57 A X H > S+ 0 0 9 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.843 122.0 48.3 -63.0 -51.9 34.5 27.8 69.8 56 58 A G H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.968 118.2 39.3 -54.7 -55.0 35.0 30.9 72.1 57 59 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.925 116.2 52.1 -62.8 -42.3 33.5 33.4 69.6 58 60 A A H X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.912 111.1 45.9 -61.8 -45.6 30.8 31.0 68.5 59 61 A R H X S+ 0 0 1 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.883 108.3 57.7 -71.5 -27.1 29.6 30.2 72.0 60 62 A A H X S+ 0 0 3 -4,-2.5 4,-0.8 -5,-0.2 6,-0.4 0.954 110.6 43.6 -62.4 -46.8 29.7 34.0 72.9 61 63 A S H >X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-0.7 0.927 115.3 48.2 -61.4 -48.0 27.3 34.5 70.0 62 64 A L H 3< S+ 0 0 5 -4,-2.5 310,-0.3 1,-0.2 -1,-0.2 0.882 116.8 41.8 -57.2 -42.5 25.1 31.5 70.9 63 65 A L H 3< S+ 0 0 0 -4,-2.5 24,-2.6 1,-0.2 25,-0.2 0.375 124.7 33.3 -97.7 2.0 24.9 32.5 74.6 64 66 A T H << S- 0 0 2 -4,-0.8 -2,-0.2 -3,-0.7 -3,-0.2 0.483 93.6-126.7-124.3 -17.4 24.4 36.2 74.2 65 67 A G < + 0 0 0 -4,-2.1 323,-2.3 1,-0.3 324,-1.5 0.690 69.8 127.8 71.5 21.1 22.3 36.6 71.0 66 68 A L - 0 0 9 -6,-0.4 -1,-0.3 -5,-0.3 -2,-0.2 -0.858 62.2-120.2-112.8 142.9 25.0 39.0 69.7 67 69 A Y >> - 0 0 1 -2,-0.4 4,-2.9 1,-0.1 3,-2.0 -0.363 35.9-109.6 -59.5 155.7 27.1 39.3 66.6 68 70 A L H 3> S+ 0 0 3 1,-0.3 4,-2.0 -17,-0.3 -1,-0.1 0.854 119.8 67.3 -55.7 -34.8 30.9 39.2 67.1 69 71 A M H 34 S+ 0 0 21 1,-0.2 -1,-0.3 2,-0.2 425,-0.1 0.730 113.5 30.1 -59.0 -29.5 30.8 42.9 66.2 70 72 A N H <4 S+ 0 0 17 -3,-2.0 -2,-0.2 423,-0.1 -1,-0.2 0.756 121.5 46.3 -96.1 -48.2 28.9 43.5 69.5 71 73 A H H < S- 0 0 0 -4,-2.9 10,-0.7 1,-0.1 -3,-0.2 0.870 81.6-158.5 -70.7 -30.0 30.2 40.8 71.8 72 74 A R < + 0 0 107 -4,-2.0 2,-1.9 -5,-0.3 3,-0.2 0.506 50.4 129.8 65.1 11.8 33.9 41.4 71.0 73 75 A A + 0 0 6 1,-0.2 -1,-0.2 -16,-0.1 -13,-0.2 -0.648 35.7 167.7 -86.4 73.8 35.0 38.0 72.2 74 76 A V + 0 0 3 -2,-1.9 339,-0.6 5,-0.2 2,-0.3 0.652 50.2 4.8 -80.5 -18.6 36.7 37.9 68.8 75 77 A Q S > S- 0 0 11 -3,-0.2 3,-1.7 337,-0.1 2,-0.1 -0.952 92.7 -73.7-148.9 167.2 39.0 34.9 69.1 76 78 A N T 3 S+ 0 0 10 -2,-0.3 48,-0.1 1,-0.2 30,-0.1 -0.449 121.1 30.1 -59.4 148.1 39.7 32.1 71.5 77 79 A T T 3 S+ 0 0 42 46,-1.2 -1,-0.2 1,-0.2 47,-0.1 0.244 93.4 114.9 80.3 -1.1 41.7 33.6 74.4 78 80 A V S < S- 0 0 40 -3,-1.7 29,-0.5 45,-0.1 -1,-0.2 -0.785 70.5-107.6-101.4 130.4 40.1 37.0 74.1 79 81 A P B -i 107 0B 47 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.136 17.0-132.3 -57.2 146.9 37.9 38.2 77.0 80 82 A L - 0 0 15 27,-2.5 29,-0.2 -7,-0.1 -8,-0.1 -0.905 29.6-119.9 -95.6 113.8 34.2 38.5 77.0 81 83 A D > - 0 0 45 -10,-0.7 3,-1.3 -2,-0.6 -8,-0.1 -0.347 14.0-135.8 -52.7 130.0 33.1 41.8 78.4 82 84 A Q T 3 S+ 0 0 66 1,-0.2 -1,-0.2 -2,-0.1 -2,-0.0 0.686 92.7 79.3 -63.5 -16.8 30.9 41.3 81.5 83 85 A R T 3 S+ 0 0 122 2,-0.1 -1,-0.2 0, 0.0 2,-0.2 0.794 70.5 93.0 -68.5 -21.1 28.4 43.9 80.3 84 86 A H S < S- 0 0 18 -3,-1.3 2,-0.5 -13,-0.1 -13,-0.0 -0.508 79.5-124.8 -77.9 138.4 26.6 41.6 77.8 85 87 A L - 0 0 75 -2,-0.2 2,-0.2 -21,-0.1 -1,-0.1 -0.653 31.8-157.4 -80.5 124.0 23.6 39.8 79.1 86 88 A N > - 0 0 9 -2,-0.5 4,-2.5 42,-0.1 -22,-0.2 -0.495 29.6-105.2-104.2 168.0 24.0 36.1 78.7 87 89 A L H > S+ 0 0 1 -24,-2.6 4,-2.3 2,-0.2 5,-0.2 0.845 116.3 58.7 -59.9 -30.8 21.5 33.3 78.5 88 90 A G H > S+ 0 0 0 -25,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.966 111.0 40.3 -64.0 -51.4 22.4 32.1 82.0 89 91 A K H > S+ 0 0 83 39,-0.3 4,-1.6 1,-0.2 -2,-0.2 0.912 114.7 52.6 -67.3 -37.6 21.5 35.4 83.6 90 92 A A H < S+ 0 0 13 -4,-2.5 4,-0.5 1,-0.2 -1,-0.2 0.876 105.8 54.3 -65.3 -37.6 18.5 35.8 81.4 91 93 A L H ><>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 3,-1.6 0.898 104.2 54.8 -63.0 -42.4 17.2 32.4 82.4 92 94 A R H ><5S+ 0 0 123 -4,-1.9 3,-1.5 1,-0.3 -1,-0.2 0.881 99.9 63.7 -55.4 -31.7 17.5 33.4 86.1 93 95 A G T 3<5S+ 0 0 66 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.666 105.7 42.9 -67.9 -19.3 15.3 36.3 85.1 94 96 A V T < 5S- 0 0 44 -3,-1.6 -1,-0.3 -4,-0.5 -2,-0.2 0.206 125.5 -98.4-111.9 19.4 12.5 33.9 84.2 95 97 A G T < 5S+ 0 0 69 -3,-1.5 2,-0.4 1,-0.3 -3,-0.2 0.615 80.1 131.5 81.7 17.2 12.9 31.7 87.2 96 98 A Y < - 0 0 36 -5,-2.3 -1,-0.3 -6,-0.1 -2,-0.2 -0.778 58.2-125.5-107.2 137.9 15.0 29.0 85.6 97 99 A D - 0 0 47 -2,-0.4 2,-2.1 1,-0.1 110,-0.6 -0.723 23.9-136.3 -75.1 125.2 18.2 27.4 86.9 98 100 A P E -f 207 0A 0 0, 0.0 33,-2.7 0, 0.0 2,-0.1 -0.373 30.7-175.4 -87.9 64.9 20.8 27.8 84.0 99 101 A A E -fg 208 131A 0 -2,-2.1 110,-2.6 108,-0.8 2,-0.4 -0.407 2.4-168.3 -67.9 136.1 22.2 24.2 84.3 100 102 A L E -fg 209 132A 2 31,-2.3 33,-2.8 108,-0.2 34,-0.9 -0.994 17.9-175.4-137.5 128.9 25.1 23.5 82.0 101 103 A I E +fg 210 134A 0 108,-2.9 110,-1.7 -2,-0.4 2,-0.6 -0.961 66.1 18.2-117.5 137.9 27.0 20.5 81.0 102 104 A G E S- g 0 135A 1 32,-2.2 34,-2.5 -2,-0.4 35,-0.5 -0.920 98.0 -67.5 112.5-114.1 30.1 20.7 78.7 103 105 A Y - 0 0 31 -2,-0.6 -2,-0.1 32,-0.2 23,-0.1 -0.979 15.5-150.9-172.6 160.3 31.9 24.1 78.4 104 106 A T - 0 0 0 -2,-0.3 -45,-0.1 2,-0.1 22,-0.1 0.527 33.0-137.0-124.3 -15.4 31.6 27.6 77.1 105 107 A T + 0 0 20 1,-0.2 2,-0.5 19,-0.1 -28,-0.2 0.935 45.3 161.6 56.9 54.9 35.3 28.5 76.4 106 108 A T B -J 125 0C 15 19,-2.5 19,-2.6 -30,-0.1 -1,-0.2 -0.926 35.1-148.4-114.4 123.9 34.9 32.0 77.9 107 109 A V B -i 79 0B 10 -29,-0.5 -27,-2.5 -2,-0.5 13,-0.1 -0.735 30.9-118.0 -89.0 130.8 37.8 34.2 79.0 108 110 A P - 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0 0 41 0, 0.0 -1,-0.1 0, 0.0 50,-0.1 -0.379 46.7-109.6 -68.0 139.1 31.7 12.0 50.6 236 238 A A - 0 0 54 -2,-0.1 42,-0.0 1,-0.1 -4,-0.0 -0.491 32.1-106.5 -69.7 143.3 34.8 13.1 48.9 237 239 A P - 0 0 22 0, 0.0 2,-0.6 0, 0.0 92,-0.1 -0.314 29.5-132.1 -64.9 148.2 36.6 16.3 50.1 238 240 A I + 0 0 60 -3,-0.1 92,-3.1 225,-0.0 2,-0.3 -0.941 46.5 138.9-109.5 115.3 36.1 19.2 47.8 239 241 A R - 0 0 69 -2,-0.6 90,-0.1 90,-0.2 226,-0.0 -0.982 50.1 -92.9-159.0 160.4 39.5 21.0 47.1 240 242 A A - 0 0 19 -2,-0.3 91,-0.1 2,-0.1 6,-0.1 -0.060 54.6 -87.0 -73.5 179.8 41.5 22.6 44.3 241 243 A A S S- 0 0 88 1,-0.1 -1,-0.1 2,-0.1 3,-0.0 0.813 104.1 -11.8 -64.3 -31.9 44.1 20.8 42.3 242 244 A N S > S- 0 0 65 1,-0.0 4,-2.1 0, 0.0 -2,-0.1 -0.955 76.3 -96.2-157.4 168.0 46.9 21.3 44.7 243 245 A P H > S+ 0 0 41 0, 0.0 4,-2.8 0, 0.0 5,-0.1 0.798 118.5 55.4 -60.2 -30.5 47.5 23.4 47.8 244 246 A D H > S+ 0 0 119 2,-0.2 4,-1.4 1,-0.2 13,-0.0 0.935 108.4 45.8 -70.5 -41.2 49.3 26.2 45.9 245 247 A I H 4 S+ 0 0 103 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.898 115.1 50.3 -67.9 -36.3 46.5 26.8 43.5 246 248 A E H >< S+ 0 0 4 -4,-2.1 3,-1.8 1,-0.2 4,-0.3 0.965 109.0 50.5 -60.7 -52.5 44.1 26.7 46.6 247 249 A A H >< S+ 0 0 6 -4,-2.8 3,-1.1 1,-0.3 7,-0.7 0.732 95.4 73.6 -62.6 -25.6 46.3 29.2 48.5 248 250 A A T 3< S+ 0 0 83 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.685 78.2 76.0 -61.7 -23.3 46.3 31.6 45.5 249 251 A Q T < S- 0 0 33 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.1 0.847 113.8 -16.1 -58.4 -34.6 42.7 32.6 46.1 250 252 A H <> - 0 0 6 -3,-1.1 4,-2.0 -4,-0.3 3,-0.3 -0.962 59.9-113.1-168.9 148.0 43.6 34.8 49.0 251 253 A P H > S+ 0 0 46 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.793 115.9 53.8 -61.2 -34.7 46.3 35.5 51.5 252 254 A L H > S+ 0 0 1 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.877 107.8 51.4 -67.2 -36.7 44.2 34.2 54.5 253 255 A M H > S+ 0 0 5 -3,-0.3 4,-3.0 2,-0.2 5,-0.3 0.934 110.1 50.3 -59.7 -48.3 43.6 30.9 52.6 254 256 A K H X S+ 0 0 74 -4,-2.0 4,-2.8 -7,-0.7 5,-0.3 0.948 106.4 55.3 -57.5 -43.7 47.4 30.7 52.0 255 257 A F H X S+ 0 0 24 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.902 114.6 37.8 -52.3 -55.5 48.1 31.3 55.7 256 258 A Y H X S+ 0 0 10 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.911 113.8 53.7 -70.4 -41.5 45.9 28.4 56.8 257 259 A V H < S+ 0 0 6 -4,-3.0 17,-0.5 1,-0.2 -2,-0.2 0.932 116.9 41.3 -54.8 -47.5 46.8 26.0 54.0 258 260 A D H < S+ 0 0 76 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.818 122.9 35.4 -65.4 -44.0 50.4 26.6 54.9 259 261 A S H < S+ 0 0 43 -4,-1.6 2,-0.2 -5,-0.3 -2,-0.2 0.690 80.4 108.1 -96.5 -21.5 50.2 26.5 58.7 260 262 A I < - 0 0 23 -4,-2.2 13,-2.2 -5,-0.1 14,-0.5 -0.453 55.0-153.4 -66.7 135.3 47.5 24.0 59.8 261 263 A R B > -L 272 0E 124 11,-0.3 3,-1.5 -2,-0.2 11,-0.3 -0.802 21.4-131.6-111.8 149.1 49.2 20.9 61.3 262 264 A R G >> S+ 0 0 43 9,-3.5 3,-2.4 -2,-0.3 4,-1.8 0.831 102.9 70.1 -67.9 -26.9 47.9 17.4 61.5 263 265 A G G 34 S+ 0 0 36 8,-0.5 5,-0.3 1,-0.3 -1,-0.3 0.722 89.0 63.6 -68.8 -11.0 48.7 17.2 65.2 264 266 A S G <4 S+ 0 0 82 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.595 115.7 30.3 -83.6 -3.8 45.9 19.6 65.9 265 267 A F T <4 S+ 0 0 18 -3,-2.4 -46,-2.5 1,-0.3 2,-0.4 0.556 123.2 38.8-128.9 -21.6 43.5 17.0 64.6 266 268 A F S >< S- 0 0 4 -4,-1.8 3,-1.8 -48,-0.3 -1,-0.3 -0.995 92.7-104.3-137.9 128.6 45.0 13.6 65.4 267 269 A Q T 3 S- 0 0 41 -105,-0.4 -95,-0.2 -2,-0.4 -3,-0.1 -0.286 100.0 -3.6 -60.3 121.5 46.8 12.9 68.6 268 270 A G T 3 S+ 0 0 47 -5,-0.3 -1,-0.3 1,-0.2 -97,-0.2 0.496 95.0 148.9 83.8 -3.1 50.6 12.9 68.2 269 271 A A < - 0 0 12 -3,-1.8 2,-0.3 -7,-0.2 -6,-0.3 -0.373 32.6-149.6 -73.9 151.0 50.5 13.3 64.4 270 272 A E + 0 0 172 -99,-0.4 2,-0.1 -8,-0.2 -1,-0.0 -0.864 47.9 36.1-115.4 154.5 53.2 15.1 62.4 271 273 A G S S- 0 0 21 -2,-0.3 -9,-3.5 5,-0.0 -8,-0.5 -0.314 86.4 -42.2 100.9 177.2 53.0 17.0 59.2 272 274 A S B > -L 261 0E 22 -11,-0.3 3,-0.8 1,-0.1 -11,-0.3 -0.543 33.4-138.1 -87.3 143.8 50.6 19.4 57.4 273 275 A G G > S+ 0 0 4 -13,-2.2 3,-1.7 -2,-0.2 -12,-0.1 0.880 102.6 62.5 -56.0 -43.9 46.9 19.1 57.2 274 276 A A G 3 S+ 0 0 10 -14,-0.5 -1,-0.2 -17,-0.5 58,-0.1 0.690 95.0 58.5 -61.4 -24.7 47.1 20.1 53.5 275 277 A T G < S+ 0 0 83 -3,-0.8 -1,-0.3 -32,-0.0 -2,-0.2 0.344 73.0 122.7 -92.4 10.0 49.1 17.2 52.4 276 278 A L < - 0 0 2 -3,-1.7 2,-0.1 55,-0.1 55,-0.0 -0.423 59.2-131.0 -67.6 139.3 46.6 14.5 53.6 277 279 A D > - 0 0 80 -2,-0.1 4,-2.6 1,-0.1 5,-0.2 -0.372 24.4 -97.4 -91.6 176.2 45.7 12.3 50.6 278 280 A E H > S+ 0 0 54 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.887 123.2 50.5 -65.6 -37.9 42.2 11.3 49.5 279 281 A A H > S+ 0 0 67 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.887 112.1 47.8 -64.1 -47.8 42.3 8.0 51.3 280 282 A E H > S+ 0 0 63 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.907 112.0 49.9 -57.5 -48.4 43.5 9.6 54.6 281 283 A L H X S+ 0 0 2 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.894 110.1 51.2 -58.4 -38.3 40.8 12.2 54.3 282 284 A R H X S+ 0 0 64 -4,-2.7 4,-2.4 -5,-0.2 -2,-0.2 0.919 109.7 48.6 -67.4 -43.2 38.2 9.5 53.7 283 285 A Q H X S+ 0 0 27 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.919 109.9 53.1 -57.8 -49.8 39.3 7.6 56.8 284 286 A M H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.939 109.5 49.5 -51.4 -44.7 39.2 10.9 58.8 285 287 A R H X S+ 0 0 4 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.902 108.9 50.6 -64.7 -41.3 35.7 11.4 57.6 286 288 A A H X S+ 0 0 1 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.874 111.5 48.7 -60.3 -41.7 34.7 7.8 58.5 287 289 A T H X S+ 0 0 2 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.914 109.8 52.9 -61.8 -45.2 36.1 8.3 62.0 288 290 A Y H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.3 -2,-0.2 0.912 107.6 50.1 -55.3 -43.9 34.3 11.6 62.3 289 291 A C H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.3 0.852 107.1 55.7 -64.2 -39.8 31.1 9.9 61.4 290 292 A G H X S+ 0 0 0 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.923 107.9 49.1 -53.5 -45.3 31.9 7.2 64.2 291 293 A L H X S+ 0 0 1 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.869 109.6 52.2 -64.0 -44.7 32.1 10.0 66.7 292 294 A I H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.937 108.3 48.7 -56.4 -42.9 28.9 11.5 65.5 293 295 A T H X S+ 0 0 4 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.901 106.0 58.6 -70.9 -26.7 27.0 8.2 65.9 294 296 A E H X S+ 0 0 2 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.946 108.1 47.3 -66.9 -44.7 28.5 7.8 69.4 295 297 A V H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.937 111.0 50.1 -57.8 -45.2 26.9 11.1 70.3 296 298 A D H X S+ 0 0 0 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.887 108.9 52.1 -62.8 -40.4 23.6 10.1 68.8 297 299 A D H X S+ 0 0 66 -4,-3.0 4,-1.0 1,-0.2 -1,-0.2 0.936 111.6 47.9 -58.5 -45.2 23.7 6.8 70.8 298 300 A C H >X S+ 0 0 1 -4,-2.5 4,-1.4 1,-0.2 3,-0.9 0.922 106.3 56.1 -65.4 -40.8 24.3 8.8 73.9 299 301 A L H 3X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 -1,-0.2 0.869 98.4 63.5 -56.0 -39.5 21.4 11.2 73.1 300 302 A G H 3X S+ 0 0 17 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.867 100.4 53.0 -55.0 -29.9 19.2 8.1 72.9 301 303 A R H S+ 0 0 0 -4,-2.3 5,-2.8 1,-0.2 6,-1.1 0.912 113.5 47.3 -62.2 -38.1 12.6 11.9 79.1 307 309 A D H ><5S+ 0 0 69 -4,-2.2 3,-1.7 -5,-0.2 -2,-0.2 0.962 110.3 50.7 -68.2 -47.1 10.3 9.4 77.5 308 310 A E H 3<5S+ 0 0 139 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.803 114.0 45.2 -65.8 -26.7 10.1 7.1 80.6 309 311 A T T 3<5S- 0 0 55 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.310 113.1-116.6 -99.1 3.9 9.3 10.0 82.9 310 312 A G T < 5S+ 0 0 57 -3,-1.7 -3,-0.2 -4,-0.2 -2,-0.1 0.788 81.6 117.0 71.4 29.3 6.7 11.5 80.5 311 313 A Q > < + 0 0 12 -5,-2.8 3,-1.4 -6,-0.2 4,-0.4 0.578 42.1 91.0-106.3 -6.4 8.6 14.7 79.9 312 314 A W G > S+ 0 0 10 -6,-1.1 3,-1.3 1,-0.3 -5,-0.1 0.886 89.0 47.8 -55.7 -45.8 9.3 14.5 76.2 313 315 A D G 3 S+ 0 0 96 1,-0.3 40,-2.0 -7,-0.2 -1,-0.3 0.558 111.0 52.8 -77.8 -6.7 6.1 16.3 75.2 314 316 A D G < S+ 0 0 62 -3,-1.4 -311,-2.4 38,-0.2 2,-0.5 0.369 95.4 90.2-101.4 1.4 6.8 19.1 77.8 315 317 A T E < -a 3 0A 0 -3,-1.3 2,-0.6 -4,-0.4 -311,-0.2 -0.891 63.5-148.2-111.0 125.3 10.3 19.8 76.5 316 318 A L E -a 4 0A 0 -313,-2.6 -311,-3.1 -2,-0.5 2,-0.6 -0.747 26.3-163.4 -76.9 116.6 11.5 22.2 73.9 317 319 A I E -aH 5 350A 0 33,-2.7 33,-2.9 -2,-0.6 2,-0.5 -0.957 10.8-176.2-111.9 123.8 14.5 20.4 72.4 318 320 A I E -aH 6 349A 1 -313,-2.5 -311,-3.5 -2,-0.6 2,-0.5 -0.986 4.0-168.5-116.9 120.1 17.0 22.4 70.3 319 321 A F E +aH 7 348A 0 29,-2.6 29,-1.9 -2,-0.5 2,-0.3 -0.966 25.9 134.9-108.3 128.2 19.9 20.5 68.7 320 322 A T E -aH 8 347A 1 -313,-2.4 -311,-2.8 -2,-0.5 2,-0.3 -0.910 42.3-122.5-156.8 178.8 22.8 22.5 67.2 321 323 A S E -a 9 0A 3 25,-0.8 -311,-0.2 -2,-0.3 3,-0.1 -0.924 21.5-126.2-122.4 159.2 26.5 22.8 67.0 322 324 A D S S- 0 0 3 -313,-1.8 2,-0.3 -2,-0.3 -270,-0.3 0.948 86.4 -34.8 -71.3 -36.0 28.9 25.7 67.9 323 325 A H - 0 0 0 -314,-0.1 -311,-0.4 1,-0.1 -312,-0.3 -0.900 65.2-100.7-167.4-177.8 30.3 25.7 64.4 324 326 A G - 0 0 0 18,-2.4 2,-0.3 -2,-0.3 18,-0.3 0.188 26.6-121.3 -99.0-149.9 31.3 23.4 61.5 325 327 A E - 0 0 0 16,-1.8 10,-0.2 19,-0.2 4,-0.1 -0.902 9.5-138.0-163.8 134.1 34.5 21.8 60.2 326 328 A Q > - 0 0 0 8,-2.8 3,-2.8 -2,-0.3 6,-0.1 0.797 28.0-167.2 -69.1 -40.0 36.3 22.0 56.9 327 329 A L T 3 S- 0 0 0 1,-0.3 6,-0.2 7,-0.2 3,-0.1 0.767 76.5 -41.3 60.6 36.2 37.1 18.3 57.0 328 330 A G T > S+ 0 0 2 4,-2.3 3,-1.8 1,-0.3 -1,-0.3 0.174 100.5 142.1 92.1 -16.6 39.6 18.6 54.2 329 331 A D G X S+ 0 0 8 -3,-2.8 3,-2.0 1,-0.3 -1,-0.3 -0.326 79.1 4.8 -59.3 134.8 37.5 21.0 52.1 330 332 A H G 3 S- 0 0 4 -92,-3.1 -1,-0.3 1,-0.3 -91,-0.2 0.784 129.2 -69.2 56.5 31.8 39.8 23.5 50.5 331 333 A H G < S+ 0 0 10 -3,-1.8 2,-0.3 1,-0.2 -1,-0.3 0.541 108.0 123.4 64.2 12.9 42.8 21.7 51.9 332 334 A L < - 0 0 4 -3,-2.0 -4,-2.3 -6,-0.1 2,-0.4 -0.788 46.0-164.4-105.3 154.2 41.8 22.9 55.3 333 335 A L + 0 0 2 -2,-0.3 2,-0.2 -6,-0.2 -60,-0.1 -0.965 59.6 21.5-124.2 141.6 41.0 21.2 58.6 334 336 A G S S- 0 0 3 -2,-0.4 -8,-2.8 -323,-0.1 2,-0.5 -0.652 97.0 -56.4 110.1-161.2 39.2 23.0 61.4 335 337 A K S S+ 0 0 30 -2,-0.2 2,-0.3 -10,-0.2 -280,-0.1 -0.917 80.7 116.4-132.1 90.8 37.0 26.0 61.7 336 338 A I + 0 0 19 -2,-0.5 3,-0.5 3,-0.1 2,-0.3 -0.981 50.0 14.9-147.4 161.7 38.7 29.0 60.2 337 339 A G S S- 0 0 6 -2,-0.3 -284,-0.1 1,-0.2 98,-0.1 -0.483 95.7 -55.6 80.0-136.7 38.3 31.6 57.4 338 340 A Y S S+ 0 0 4 -2,-0.3 -1,-0.2 108,-0.0 2,-0.1 0.434 80.6 124.4-135.0 -2.6 35.3 32.2 55.3 339 341 A N >> - 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