==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 22-APR-11 3RNL . COMPND 2 MOLECULE: SULFOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP. . AUTHOR Y.KIM,G.CHHOR,J.BEARDEN,A.JOACHIMIAK,MIDWEST CENTER FOR STRU . 247 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11991.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 158 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 8 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 35.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.0 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 0 1 4 0 1 1 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 V 0 0 176 0, 0.0 2,-0.1 0, 0.0 72,-0.1 0.000 360.0 360.0 360.0 106.9 26.5 3.1 44.1 2 4 A A + 0 0 36 73,-0.1 70,-0.2 70,-0.1 71,-0.0 -0.345 360.0 163.4 -64.6 132.7 24.6 6.4 44.1 3 5 A R - 0 0 93 -2,-0.1 78,-0.1 68,-0.1 2,-0.1 -0.985 39.5 -92.7-148.6 156.1 20.9 6.2 43.4 4 6 A P + 0 0 0 0, 0.0 78,-0.2 0, 0.0 3,-0.1 -0.416 27.6 178.9 -72.3 134.7 17.8 8.5 43.9 5 7 A N S S+ 0 0 55 76,-2.9 101,-2.2 1,-0.2 2,-0.3 0.277 70.5 33.5-108.3 1.3 15.7 8.3 47.0 6 8 A F E -ab 82 106A 0 75,-1.5 77,-1.0 99,-0.2 2,-0.4 -0.982 63.7-156.6-147.8 158.3 13.2 11.0 46.1 7 9 A F E -ab 83 107A 0 99,-2.1 101,-2.8 -2,-0.3 2,-0.7 -0.999 15.1-146.0-136.5 140.4 11.5 12.3 43.0 8 10 A I E +ab 84 108A 2 75,-2.2 77,-1.6 -2,-0.4 101,-0.2 -0.937 27.3 179.9-101.0 110.6 9.9 15.6 42.1 9 11 A V - 0 0 0 99,-2.3 80,-2.5 -2,-0.7 81,-0.3 0.474 25.2-144.2-100.2 -4.5 7.2 14.4 39.8 10 12 A G - 0 0 0 98,-0.5 100,-2.9 1,-0.2 -1,-0.3 -0.895 40.4-135.1 142.3-167.2 5.3 17.4 38.6 11 13 A A > - 0 0 2 75,-0.3 3,-1.2 -2,-0.3 5,-0.4 0.563 50.5-118.9 -87.3 173.9 3.1 18.9 37.8 12 14 A A T 3 S+ 0 0 2 74,-0.4 109,-0.1 1,-0.3 -3,-0.0 -0.426 96.2 13.3 -73.2 140.5 4.3 20.8 34.7 13 15 A K T 3 S+ 0 0 62 -2,-0.1 -1,-0.3 107,-0.1 107,-0.1 0.740 95.1 115.3 63.8 24.2 4.2 24.6 34.9 14 16 A C S < S- 0 0 0 -3,-1.2 -2,-0.1 96,-0.1 -1,-0.1 0.183 92.8 -98.1-100.7 5.8 3.7 24.4 38.7 15 17 A G S >> S+ 0 0 21 3,-0.0 4,-1.5 95,-0.0 3,-0.6 0.610 78.5 136.0 91.7 12.6 7.0 25.9 39.8 16 18 A T H 3> + 0 0 12 -5,-0.4 4,-2.9 1,-0.2 5,-0.2 0.752 64.4 69.8 -65.0 -22.4 9.0 22.8 40.5 17 19 A S H 3> S+ 0 0 93 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.926 103.3 40.9 -60.7 -44.2 12.0 24.3 38.7 18 20 A S H <> S+ 0 0 25 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.868 113.6 53.7 -72.0 -36.3 12.5 26.8 41.5 19 21 A L H X S+ 0 0 1 -4,-1.5 4,-2.7 2,-0.2 5,-0.2 0.937 109.1 49.0 -61.3 -47.5 11.8 24.2 44.1 20 22 A D H X S+ 0 0 8 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.937 110.8 50.8 -55.6 -48.6 14.5 22.0 42.6 21 23 A R H X S+ 0 0 116 -4,-2.0 4,-0.9 -5,-0.2 -2,-0.2 0.925 112.7 45.9 -57.5 -46.3 17.0 24.9 42.5 22 24 A Y H >< S+ 0 0 21 -4,-2.5 3,-0.6 1,-0.2 4,-0.4 0.908 113.4 47.4 -65.4 -44.6 16.4 25.7 46.2 23 25 A L H >< S+ 0 0 0 -4,-2.7 3,-1.8 1,-0.2 -1,-0.2 0.887 104.4 61.8 -64.5 -37.9 16.6 22.1 47.4 24 26 A S H 3< S+ 0 0 42 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.784 94.1 64.4 -58.5 -29.0 19.8 21.5 45.4 25 27 A Q T << S+ 0 0 77 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.709 78.7 101.7 -68.6 -21.3 21.5 24.3 47.5 26 28 A H S X S- 0 0 6 -3,-1.8 3,-1.7 -4,-0.4 181,-0.1 -0.432 75.8-135.2 -66.4 134.7 21.1 22.2 50.7 27 29 A P T 3 S+ 0 0 108 0, 0.0 50,-0.2 0, 0.0 -1,-0.1 0.748 104.3 49.3 -65.3 -21.7 24.5 20.5 51.6 28 30 A D T 3 S+ 0 0 40 50,-0.1 52,-2.4 176,-0.1 51,-0.6 0.222 101.3 75.5 -97.1 6.4 22.7 17.2 52.3 29 31 A I E < -d 80 0B 3 -3,-1.7 2,-0.5 -5,-0.2 52,-0.2 -0.987 56.9-168.7-123.2 132.3 20.6 17.1 49.1 30 32 A Y E +d 81 0B 44 50,-2.7 52,-2.7 -2,-0.4 -6,-0.1 -0.983 9.3 171.7-120.4 124.1 21.9 16.2 45.5 31 33 A I - 0 0 11 -2,-0.5 52,-0.2 50,-0.2 -2,-0.0 -0.996 33.5-123.1-122.0 122.2 19.8 16.8 42.4 32 34 A P - 0 0 1 0, 0.0 52,-0.2 0, 0.0 40,-0.1 -0.266 21.1-115.8 -63.2 156.4 21.6 16.2 39.1 33 35 A P S S+ 0 0 113 0, 0.0 2,-0.5 0, 0.0 38,-0.0 0.648 91.3 97.6 -64.9 -13.9 21.7 19.1 36.5 34 36 A K - 0 0 59 37,-0.2 50,-0.5 2,-0.0 2,-0.3 -0.677 53.9-178.4 -80.4 122.3 19.6 16.9 34.2 35 37 A K + 0 0 77 -2,-0.5 50,-0.2 1,-0.2 -18,-0.0 -0.833 59.8 25.5-113.2 156.7 15.8 17.6 34.3 36 38 A E + 0 0 59 48,-2.3 49,-0.2 -2,-0.3 -1,-0.2 0.715 63.9 144.9 66.6 26.5 13.1 15.8 32.3 37 39 A A - 0 0 0 47,-0.4 25,-2.1 -3,-0.2 48,-0.1 0.892 33.6-168.1 -55.2 -39.8 14.9 12.5 31.9 38 40 A H >> + 0 0 0 23,-0.2 3,-1.7 1,-0.1 4,-1.0 0.707 26.6 153.4 55.9 27.3 11.4 10.9 32.3 39 41 A F G >4 + 0 0 39 1,-0.3 3,-0.8 2,-0.2 -1,-0.1 0.882 69.4 48.6 -52.1 -45.6 13.1 7.5 32.7 40 42 A F G 34 S+ 0 0 11 1,-0.2 -1,-0.3 2,-0.1 57,-0.2 0.557 112.5 50.3 -76.9 -9.4 10.2 6.0 34.7 41 43 A S G X> S+ 0 0 0 -3,-1.7 3,-2.4 1,-0.1 4,-0.5 0.554 78.1 99.9 -96.6 -11.4 7.6 7.3 32.2 42 44 A I G X< S+ 0 0 27 -4,-1.0 3,-2.0 -3,-0.8 -2,-0.1 0.842 76.2 57.3 -53.0 -44.1 9.1 6.0 28.9 43 45 A P G 34 S+ 0 0 87 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.725 105.4 53.0 -63.0 -16.5 6.9 2.9 28.6 44 46 A D G <4 S+ 0 0 50 -3,-2.4 -2,-0.2 2,-0.0 -3,-0.0 0.503 89.2 105.1 -89.1 -8.3 3.8 5.1 28.6 45 47 A F S << S- 0 0 20 -3,-2.0 2,-0.0 -4,-0.5 4,-0.0 -0.366 75.9-115.0 -69.8 151.6 5.1 7.4 25.8 46 48 A P - 0 0 30 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.274 44.0 -90.6 -69.0 175.6 3.7 7.2 22.3 47 49 A E S S- 0 0 193 1,-0.2 2,-0.3 -2,-0.0 -2,-0.1 0.892 104.8 -13.7 -59.4 -42.7 6.2 6.0 19.6 48 50 A R - 0 0 146 101,-0.0 2,-0.4 102,-0.0 -1,-0.2 -0.969 68.4-113.2-155.8 152.3 7.1 9.6 19.0 49 51 A F - 0 0 2 -2,-0.3 101,-0.3 5,-0.2 100,-0.1 -0.723 27.5-170.4 -87.2 129.1 5.9 13.1 19.9 50 52 A T + 0 0 59 99,-1.7 100,-0.2 -2,-0.4 -1,-0.1 0.374 41.3 109.3-102.2 -2.4 4.8 14.9 16.8 51 53 A G S > S- 0 0 10 98,-0.3 3,-1.9 1,-0.1 4,-0.2 -0.292 80.5 -79.9 -79.5 165.0 4.1 18.5 17.7 52 54 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.443 118.1 5.6 -62.8 129.3 6.2 21.6 16.8 53 55 A G T > S+ 0 0 34 -2,-0.2 3,-0.6 -3,-0.1 77,-0.1 0.592 92.2 124.1 72.2 12.8 9.3 21.8 19.0 54 56 A D T X> + 0 0 1 -3,-1.9 3,-1.2 1,-0.2 4,-1.0 0.480 37.2 103.2 -81.5 -2.0 8.5 18.4 20.7 55 57 A E H 3> + 0 0 85 1,-0.3 4,-3.7 2,-0.2 5,-0.3 0.798 69.0 65.3 -56.1 -31.3 11.9 17.0 19.7 56 58 A G H <> S+ 0 0 16 -3,-0.6 4,-2.7 1,-0.2 5,-0.5 0.888 100.2 49.5 -57.4 -41.1 13.2 17.5 23.3 57 59 A X H <4 S+ 0 0 10 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.783 118.6 40.7 -73.7 -23.6 10.8 14.9 24.7 58 60 A N H < S+ 0 0 24 -4,-1.0 -2,-0.2 -3,-0.3 -1,-0.2 0.897 129.0 27.3 -77.3 -50.9 11.9 12.5 22.0 59 61 A L H < S+ 0 0 128 -4,-3.7 -3,-0.2 -5,-0.2 -2,-0.2 0.690 120.0 45.3 -86.6 -33.1 15.6 13.3 22.0 60 62 A Y S < S+ 0 0 137 -4,-2.7 -3,-0.2 -5,-0.3 -1,-0.1 0.514 86.1 102.9 -98.6 -5.9 16.6 14.5 25.5 61 63 A T S S- 0 0 15 -5,-0.5 2,-0.6 -4,-0.1 -24,-0.2 -0.408 71.6-125.9 -75.2 154.1 14.8 11.9 27.5 62 64 A I + 0 0 28 -25,-2.1 -20,-0.2 1,-0.1 -2,-0.1 -0.915 34.8 165.1-109.8 113.2 16.8 9.0 29.0 63 65 A R + 0 0 114 -2,-0.6 2,-0.4 -21,-0.1 -1,-0.1 0.528 50.9 86.0-102.6 -7.6 15.6 5.5 28.2 64 66 A D > - 0 0 83 1,-0.1 4,-2.4 2,-0.0 5,-0.2 -0.810 67.4-144.0-104.8 130.7 18.6 3.4 29.1 65 67 A E H > S+ 0 0 132 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.866 100.7 51.1 -61.2 -39.9 19.0 2.2 32.7 66 68 A D H > S+ 0 0 106 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.919 111.5 47.3 -64.6 -43.2 22.8 2.6 32.7 67 69 A A H > S+ 0 0 23 1,-0.2 4,-0.6 2,-0.2 -2,-0.2 0.886 111.3 52.8 -64.9 -38.2 22.6 6.2 31.4 68 70 A Y H >< S+ 0 0 1 -4,-2.4 3,-1.6 1,-0.2 4,-0.3 0.949 107.5 50.0 -62.8 -46.1 20.0 6.9 34.0 69 71 A X H >< S+ 0 0 42 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.850 101.3 64.2 -62.5 -31.6 22.2 5.6 36.8 70 72 A R H >< S+ 0 0 143 -4,-1.7 3,-1.6 1,-0.3 -1,-0.3 0.675 83.2 77.1 -67.0 -15.6 25.1 7.8 35.5 71 73 A L T << S+ 0 0 29 -3,-1.6 3,-0.4 -4,-0.6 -1,-0.3 0.750 93.6 53.0 -60.0 -24.6 23.0 10.9 36.3 72 74 A F T X S+ 0 0 0 -3,-1.7 3,-2.0 -4,-0.3 -1,-0.3 0.314 72.5 106.5 -96.7 5.9 24.0 10.3 39.9 73 75 A D T < S+ 0 0 110 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.777 74.7 61.4 -55.9 -26.9 27.7 10.1 39.4 74 76 A G T 3 S+ 0 0 28 -3,-0.4 -1,-0.3 -4,-0.2 2,-0.1 0.527 75.5 114.4 -82.0 -6.4 28.1 13.5 41.1 75 77 A V < + 0 0 21 -3,-2.0 -73,-0.1 1,-0.1 6,-0.0 -0.423 32.8 162.4 -60.9 135.4 26.7 12.5 44.4 76 78 A R - 0 0 193 -2,-0.1 -1,-0.1 -74,-0.0 -46,-0.0 0.548 69.3 -19.1-115.2 -82.5 29.2 12.6 47.2 77 79 A G S S+ 0 0 65 -50,-0.2 -2,-0.1 -48,-0.1 -47,-0.0 0.464 88.4 133.2-108.2 -2.8 27.9 12.6 50.8 78 80 A E - 0 0 45 1,-0.1 -49,-0.2 -49,-0.1 -50,-0.1 -0.216 42.0-158.8 -60.5 134.3 24.3 13.7 50.4 79 81 A R S S+ 0 0 174 -51,-0.6 2,-0.5 1,-0.1 -50,-0.2 0.840 82.3 54.7 -77.6 -35.9 21.6 11.7 52.3 80 82 A A E +d 29 0B 3 -52,-2.4 -50,-2.7 -76,-0.0 2,-0.4 -0.899 66.6 178.6-106.3 125.0 18.8 12.9 50.0 81 83 A V E +d 30 0B 7 -2,-0.5 -76,-2.9 -52,-0.2 -75,-1.5 -0.985 12.1 173.2-129.5 125.8 19.3 12.3 46.2 82 84 A G E -a 6 0A 0 -52,-2.7 2,-0.3 -2,-0.4 -75,-0.2 -0.755 24.4-154.4-141.0 168.6 16.6 13.2 43.8 83 85 A E E -a 7 0A 0 -77,-1.0 -75,-2.2 -2,-0.2 2,-0.5 -0.993 13.7-148.0-145.4 142.1 15.5 13.6 40.2 84 86 A A E +a 8 0A 6 -50,-0.5 -48,-2.3 -2,-0.3 -47,-0.4 -0.949 25.8 154.4-124.2 118.4 12.9 15.8 38.6 85 87 A S > - 0 0 0 -77,-1.6 3,-1.5 -2,-0.5 4,-0.3 -0.966 30.8-148.5-137.7 122.4 10.7 15.1 35.6 86 88 A V T 3 S+ 0 0 21 -2,-0.4 -74,-0.4 1,-0.3 3,-0.4 0.625 92.0 54.0 -74.7 -16.7 7.4 17.1 35.4 87 89 A F T 3> S+ 0 0 4 1,-0.2 4,-2.3 2,-0.1 -1,-0.3 0.362 77.8 95.5 -95.9 5.2 5.3 14.5 33.5 88 90 A Y T <4 S+ 0 0 0 -3,-1.5 7,-0.2 -79,-0.2 6,-0.2 0.882 86.9 50.9 -53.2 -37.0 6.1 11.7 36.0 89 91 A L T 4 S+ 0 0 4 -80,-2.5 -1,-0.2 -3,-0.4 -2,-0.1 0.893 111.8 47.5 -68.7 -36.3 2.8 12.7 37.7 90 92 A F T 4 S+ 0 0 40 -81,-0.3 -2,-0.2 -4,-0.3 -1,-0.2 0.887 90.3 80.4 -77.5 -42.3 0.8 12.5 34.4 91 93 A Y S >< S- 0 0 14 -4,-2.3 3,-1.5 1,-0.1 4,-0.4 -0.574 75.1-143.7 -78.1 122.9 1.9 9.2 32.9 92 94 A P T 3 S+ 0 0 76 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.613 90.7 49.3 -72.3 -17.8 -0.1 6.6 34.7 93 95 A G T 3> S+ 0 0 18 1,-0.1 4,-1.8 -52,-0.1 5,-0.2 0.469 86.9 90.9 -95.5 -1.3 2.4 3.7 35.0 94 96 A T H <> S+ 0 0 0 -3,-1.5 4,-2.5 1,-0.2 5,-0.2 0.909 80.0 52.8 -63.7 -49.6 5.2 5.8 36.4 95 97 A A H > S+ 0 0 0 -4,-0.4 4,-2.5 -7,-0.2 -1,-0.2 0.909 110.4 48.4 -55.6 -46.5 4.5 5.5 40.2 96 98 A Q H > S+ 0 0 88 -4,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.879 110.5 50.6 -66.4 -37.4 4.5 1.7 40.0 97 99 A R H X S+ 0 0 69 -4,-1.8 4,-1.3 -57,-0.2 -1,-0.2 0.905 112.0 48.1 -65.2 -41.2 7.7 1.5 38.0 98 100 A X H X S+ 0 0 0 -4,-2.5 4,-3.7 1,-0.2 3,-0.3 0.922 112.0 49.7 -61.3 -45.6 9.4 3.8 40.5 99 101 A Y H < S+ 0 0 87 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.874 105.5 56.1 -62.9 -38.3 8.2 1.7 43.4 100 102 A D H < S+ 0 0 120 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.839 118.9 34.1 -64.3 -32.3 9.3 -1.5 41.8 101 103 A A H < S+ 0 0 50 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.864 137.8 15.5 -83.0 -43.3 12.8 0.0 41.6 102 104 A Y >< + 0 0 28 -4,-3.7 3,-1.9 -5,-0.1 -1,-0.2 -0.697 61.1 173.2-137.9 78.1 12.8 2.1 44.9 103 105 A P T 3 S+ 0 0 51 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.677 82.3 54.0 -67.0 -16.4 10.0 1.2 47.2 104 106 A D T 3 S+ 0 0 123 -5,-0.1 -5,-0.1 2,-0.1 -99,-0.0 0.339 82.2 128.0 -94.7 4.0 11.3 3.5 49.9 105 107 A A < - 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0 0 50 1,-0.1 4,-2.6 -2,-0.1 5,-0.2 -0.294 37.6-110.2 -65.1 159.6 -4.7 32.4 20.5 135 137 A F H > S+ 0 0 12 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.900 120.4 57.3 -60.0 -38.7 -5.2 30.5 23.8 136 138 A R H > S+ 0 0 106 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.931 111.8 40.0 -58.7 -46.9 -8.9 30.1 22.9 137 139 A E H > S+ 0 0 103 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.856 113.3 55.1 -67.8 -38.6 -7.9 28.3 19.6 138 140 A S H >< S+ 0 0 0 -4,-2.6 3,-0.6 1,-0.2 4,-0.3 0.901 106.5 51.3 -64.5 -40.7 -5.1 26.4 21.3 139 141 A L H >< S+ 0 0 10 -4,-2.8 3,-1.5 1,-0.2 4,-0.3 0.895 105.5 56.2 -59.7 -42.1 -7.5 25.0 23.9 140 142 A A H 3< S+ 0 0 87 -4,-1.3 4,-0.3 1,-0.3 3,-0.3 0.716 102.9 55.9 -67.9 -21.4 -9.9 23.8 21.2 141 143 A K T S+ 0 0 11 -3,-1.5 4,-2.4 -4,-0.3 5,-0.2 0.913 80.0 50.0 -58.5 -47.6 -6.3 19.7 22.6 143 145 A E H > S+ 0 0 141 -4,-0.3 4,-2.1 -3,-0.3 -1,-0.2 0.912 113.4 45.9 -56.2 -46.0 -8.3 16.6 21.7 144 146 A E H > S+ 0 0 57 -4,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.823 111.7 52.5 -69.1 -30.3 -6.9 16.4 18.2 145 147 A R H <>S+ 0 0 10 -4,-2.1 5,-2.6 2,-0.2 4,-0.4 0.838 107.0 51.9 -74.5 -33.3 -3.3 16.9 19.5 146 148 A I H ><5S+ 0 0 65 -4,-2.4 3,-1.2 -5,-0.2 -2,-0.2 0.945 110.9 48.3 -64.8 -45.0 -3.7 14.1 22.0 147 149 A R H 3<5S+ 0 0 154 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.852 111.7 49.9 -60.4 -34.8 -4.8 11.9 19.1 148 150 A Q T 3<5S- 0 0 90 -4,-1.6 -1,-0.2 -5,-0.1 -98,-0.2 0.446 116.2-115.1 -86.8 0.8 -1.8 13.0 17.1 149 151 A H T < 5 + 0 0 93 -3,-1.2 -99,-1.7 -4,-0.4 -98,-0.3 0.863 50.2 168.8 65.6 43.2 0.6 12.3 19.9 150 152 A Y < - 0 0 37 -5,-2.6 -1,-0.1 -101,-0.3 -102,-0.0 -0.385 47.6 -87.9 -66.2 160.1 1.8 15.8 20.7 151 153 A E > - 0 0 13 1,-0.1 3,-1.8 -2,-0.1 4,-0.2 -0.319 40.8-104.9 -70.5 159.3 3.8 16.1 23.9 152 154 A P G > S+ 0 0 0 0, 0.0 3,-2.1 0, 0.0 7,-0.2 0.632 109.5 80.8 -68.1 -13.7 1.8 16.7 27.1 153 155 A L G 3 S+ 0 0 10 1,-0.3 -28,-0.1 6,-0.0 -29,-0.1 0.848 93.7 54.3 -55.4 -30.4 2.8 20.3 27.5 154 156 A W G < S+ 0 0 1 -3,-1.8 2,-1.6 1,-0.2 -1,-0.3 0.571 83.6 91.4 -77.3 -8.7 0.1 20.8 24.9 155 157 A Y <> + 0 0 15 -3,-2.1 4,-1.9 1,-0.2 5,-0.3 -0.570 49.8 173.0 -98.2 96.7 -2.6 19.1 26.9 156 158 A Y T 4 S+ 0 0 0 -2,-1.6 4,-0.5 1,-0.2 -1,-0.2 0.887 77.6 29.0 -69.3 -47.4 -4.0 22.0 28.8 157 159 A R T >> S+ 0 0 66 -3,-0.2 3,-0.6 2,-0.2 4,-0.6 0.920 116.8 54.9 -78.0 -47.8 -6.9 20.1 30.4 158 160 A A G >4 S+ 0 0 25 1,-0.3 3,-1.1 2,-0.2 -2,-0.2 0.890 108.4 48.3 -61.5 -40.4 -5.6 16.6 30.7 159 161 A V G 3< S+ 0 0 2 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.781 108.6 56.4 -71.8 -24.4 -2.5 17.5 32.6 160 162 A G G <4 S+ 0 0 1 -3,-0.6 2,-1.8 -4,-0.5 -1,-0.3 0.489 76.7 94.5 -87.1 -2.5 -4.5 19.6 35.1 161 163 A L + 0 0 2 -2,-1.8 4,-3.1 1,-0.2 5,-0.3 0.680 45.9 83.0 -81.7 -26.8 -4.8 16.1 39.1 163 165 A A H > S+ 0 0 3 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.909 97.2 38.3 -56.6 -51.8 -7.0 14.0 41.3 164 166 A A H > S+ 0 0 70 -3,-0.4 4,-1.7 1,-0.2 -1,-0.3 0.841 116.6 53.4 -67.1 -31.8 -6.5 10.6 39.6 165 167 A Q H X S+ 0 0 22 -4,-0.6 4,-1.3 2,-0.2 -2,-0.2 0.922 112.5 42.8 -68.1 -46.2 -2.8 11.3 39.0 166 168 A V H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.912 110.0 57.8 -66.4 -40.8 -2.2 12.1 42.7 167 169 A K H X S+ 0 0 97 -4,-2.6 4,-3.0 -5,-0.3 5,-0.3 0.901 101.4 56.5 -56.3 -41.2 -4.3 9.1 43.8 168 170 A R H X S+ 0 0 116 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.922 109.9 44.6 -59.4 -42.5 -2.1 6.8 41.8 169 171 A Y H X>S+ 0 0 3 -4,-1.3 4,-2.8 2,-0.2 5,-0.6 0.906 113.7 49.2 -67.4 -41.9 1.0 8.0 43.8 170 172 A L H X5S+ 0 0 18 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.895 112.9 48.6 -63.7 -39.4 -0.8 7.9 47.1 171 173 A D H <5S+ 0 0 93 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.938 118.4 38.5 -64.2 -47.2 -2.0 4.3 46.4 172 174 A V H <5S+ 0 0 25 -4,-2.3 -2,-0.2 -5,-0.3 -3,-0.2 0.948 130.8 24.1 -72.2 -50.3 1.4 3.1 45.3 173 175 A F H <5S- 0 0 8 -4,-2.8 4,-0.2 -5,-0.2 -3,-0.2 0.736 102.1-126.9 -91.5 -18.7 3.7 4.8 47.8 174 176 A G ><< - 0 0 28 -4,-1.5 3,-1.3 -5,-0.6 4,-0.2 0.090 31.8 -80.5 82.2 154.5 1.3 5.5 50.7 175 177 A R G > S+ 0 0 117 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.806 125.2 65.9 -63.4 -29.1 0.7 8.8 52.4 176 178 A E G 3 S+ 0 0 174 1,-0.2 -1,-0.3 -6,-0.1 -2,-0.1 0.810 106.4 42.6 -58.9 -32.7 3.9 8.5 54.5 177 179 A Q G < S+ 0 0 43 -3,-1.3 -70,-2.7 -4,-0.2 2,-0.4 0.254 104.1 73.1 -99.7 6.0 6.0 8.8 51.3 178 180 A V E < -c 107 0A 13 -3,-1.2 2,-0.4 -72,-0.2 -70,-0.2 -0.986 51.3-173.8-126.9 136.3 4.2 11.6 49.5 179 181 A K E -c 108 0A 57 -72,-2.5 -70,-2.4 -2,-0.4 2,-0.5 -0.995 9.1-159.1-128.8 127.6 4.1 15.3 50.1 180 182 A V E -c 109 0A 27 -2,-0.4 2,-0.4 -72,-0.2 -70,-0.2 -0.918 9.5-169.4-108.2 129.0 1.9 17.6 48.1 181 183 A I E -c 110 0A 7 -72,-3.0 -70,-2.7 -2,-0.5 2,-0.4 -0.912 17.3-132.1-116.6 142.5 2.7 21.3 48.0 182 184 A L E >> -c 111 0A 16 -2,-0.4 4,-2.0 -72,-0.2 3,-0.5 -0.814 11.4-138.0 -94.5 134.9 0.6 24.2 46.6 183 185 A F H 3> S+ 0 0 47 -72,-3.0 4,-2.6 -2,-0.4 5,-0.2 0.876 103.1 58.2 -55.0 -39.7 2.2 26.6 44.2 184 186 A E H 3> S+ 0 0 52 -73,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.876 107.4 45.7 -63.5 -37.8 0.4 29.5 45.9 185 187 A E H <> S+ 0 0 44 -3,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.875 112.4 51.7 -70.9 -37.8 2.0 28.7 49.4 186 188 A F H < S+ 0 0 8 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.884 109.6 49.9 -64.5 -38.0 5.4 28.2 47.7 187 189 A A H < S+ 0 0 64 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.892 113.1 46.6 -68.8 -38.1 5.1 31.6 46.1 188 190 A R H < S+ 0 0 176 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.909 134.6 6.9 -70.5 -44.9 4.2 33.3 49.3 189 191 A D X + 0 0 65 -4,-2.4 4,-2.1 1,-0.1 -1,-0.2 -0.576 64.2 167.7-142.8 73.7 6.9 31.7 51.5 190 192 A P H > S+ 0 0 31 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.841 79.7 57.0 -60.6 -34.3 9.4 29.7 49.6 191 193 A V H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.932 108.6 46.1 -62.7 -43.5 11.8 29.5 52.5 192 194 A Q H > S+ 0 0 79 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.922 114.0 48.0 -64.5 -44.1 9.1 27.9 54.7 193 195 A V H X S+ 0 0 3 -4,-2.1 4,-2.1 -8,-0.2 -2,-0.2 0.930 111.6 49.8 -64.4 -43.6 8.1 25.4 52.0 194 196 A V H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.926 110.8 49.8 -59.6 -43.7 11.7 24.5 51.3 195 197 A R H X S+ 0 0 77 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.876 107.7 54.0 -63.1 -37.3 12.3 23.9 55.0 196 198 A D H X S+ 0 0 55 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.895 107.8 51.0 -60.3 -40.7 9.1 21.7 55.2 197 199 A C H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.881 106.2 54.8 -66.1 -37.0 10.6 19.6 52.3 198 200 A C H X>S+ 0 0 0 -4,-2.1 5,-2.5 2,-0.2 4,-0.8 0.931 108.3 48.2 -59.3 -45.8 13.8 19.3 54.2 199 201 A A H ><5S+ 0 0 61 -4,-2.1 3,-0.8 3,-0.2 -2,-0.2 0.927 112.2 49.8 -58.9 -45.7 11.8 17.9 57.2 200 202 A F H 3<5S+ 0 0 40 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.913 112.5 46.8 -57.4 -43.9 10.0 15.5 54.8 201 203 A L H 3<5S- 0 0 14 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.527 114.3-119.4 -79.1 -7.8 13.3 14.3 53.3 202 204 A G T <<5S+ 0 0 37 -3,-0.8 2,-0.3 -4,-0.8 -3,-0.2 0.827 71.0 123.6 72.6 32.7 14.8 13.9 56.7 203 205 A V S - 0 0 107 1,-0.1 4,-2.1 2,-0.1 3,-0.3 -0.366 34.3-127.2 -55.6 135.6 -10.1 35.9 28.5 218 270 A P H > S+ 0 0 91 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.876 107.8 53.0 -57.8 -41.5 -12.6 36.2 31.4 219 271 A D H > S+ 0 0 77 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.885 109.6 50.5 -63.0 -35.9 -15.2 33.8 29.9 220 272 A L H > S+ 0 0 11 -3,-0.3 4,-2.9 2,-0.2 5,-0.3 0.894 107.3 52.8 -68.7 -38.6 -12.4 31.2 29.5 221 273 A R H X S+ 0 0 72 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.937 112.9 44.9 -60.9 -42.8 -11.4 31.6 33.2 222 274 A E H X S+ 0 0 141 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.951 116.3 45.3 -65.3 -47.4 -15.0 31.0 34.2 223 275 A E H X S+ 0 0 118 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.885 114.4 47.2 -65.9 -40.8 -15.5 28.1 31.9 224 276 A L H X S+ 0 0 2 -4,-2.9 4,-2.2 2,-0.2 5,-0.2 0.892 108.5 55.6 -69.4 -37.5 -12.2 26.4 32.8 225 277 A T H X S+ 0 0 35 -4,-2.1 4,-1.1 -5,-0.3 -2,-0.2 0.943 111.1 45.0 -58.0 -45.0 -12.8 26.9 36.5 226 278 A A H < S+ 0 0 66 -4,-2.0 -1,-0.2 1,-0.2 3,-0.2 0.882 109.1 57.4 -65.7 -37.4 -16.1 25.0 36.1 227 279 A F H < S+ 0 0 81 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.921 113.8 36.9 -58.7 -45.8 -14.4 22.3 34.0 228 280 A F H X S+ 0 0 3 -4,-2.2 4,-2.7 1,-0.2 3,-0.4 0.611 92.8 95.3 -82.0 -13.4 -11.9 21.4 36.7 229 281 A A H X S+ 0 0 48 -4,-1.1 4,-2.3 1,-0.2 5,-0.2 0.853 82.8 47.0 -54.6 -45.7 -14.3 21.9 39.6 230 282 A P H > S+ 0 0 73 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.919 115.3 47.3 -64.7 -37.4 -15.4 18.3 40.1 231 283 A D H > S+ 0 0 10 -3,-0.4 4,-2.3 -4,-0.3 -2,-0.2 0.889 110.2 53.0 -67.3 -38.9 -11.8 17.1 39.9 232 284 A V H X S+ 0 0 11 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.909 107.1 52.0 -62.6 -40.2 -10.7 19.7 42.4 233 285 A A H X S+ 0 0 53 -4,-2.3 4,-1.3 -5,-0.2 -1,-0.2 0.897 110.7 47.9 -64.1 -39.2 -13.4 18.6 44.8 234 286 A R H X S+ 0 0 139 -4,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.887 110.1 53.0 -64.8 -40.3 -12.2 15.0 44.5 235 287 A L H X S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.889 101.7 59.1 -63.5 -41.6 -8.6 16.2 45.0 236 288 A E H X>S+ 0 0 38 -4,-2.4 5,-1.3 1,-0.2 4,-0.9 0.922 108.1 45.7 -52.9 -46.9 -9.5 18.1 48.2 237 289 A A H <5S+ 0 0 75 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.839 112.9 51.3 -66.9 -33.7 -10.7 14.8 49.8 238 290 A L H <5S+ 0 0 39 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.932 118.9 33.3 -68.5 -47.6 -7.6 13.0 48.6 239 291 A I H <5S- 0 0 17 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.366 105.0-123.7 -95.6 3.2 -5.0 15.4 49.9 240 292 A H T <5S+ 0 0 135 -4,-0.9 2,-0.3 -5,-0.2 -3,-0.2 0.827 72.9 99.7 61.7 37.6 -7.0 16.4 53.0 241 293 A R S + 0 0 2 -2,-0.3 3,-2.7 1,-0.1 4,-0.2 -0.068 45.1 127.9 -99.3 13.0 -8.8 24.2 47.6 244 296 A S G > + 0 0 63 1,-0.3 3,-1.9 2,-0.2 4,-0.4 0.759 63.4 71.5 -51.1 -25.8 -11.1 27.3 47.8 245 297 A A G 3 S+ 0 0 44 1,-0.3 3,-0.5 -3,-0.2 -1,-0.3 0.756 93.1 58.0 -60.4 -22.5 -8.2 29.5 46.7 246 298 A W G < S+ 0 0 8 -3,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.485 102.6 53.5 -85.7 -6.5 -8.7 27.9 43.3 247 299 A R < 0 0 116 -3,-1.9 -1,-0.2 -4,-0.2 -2,-0.2 0.470 360.0 360.0 -99.6 -4.3 -12.3 29.0 43.0 248 300 A R 0 0 216 -3,-0.5 -1,-0.1 -4,-0.4 -2,-0.1 0.755 360.0 360.0 -48.5 360.0 -11.9 32.8 43.7