==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 17-JUL-07 2QMW . COMPND 2 MOLECULE: PREPHENATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR K.TAN,R.ZHANG,H.LI,M.GU,A.JOACHIMIAK,MIDWEST CENTER FOR STRU . 513 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24906.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 353 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 107 20.9 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 40 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.3 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 0 5 1 3 1 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 3 2 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 PARALLEL BRIDGES PER LADDER . 2 0 2 2 4 1 1 4 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 2 0 0 2 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 X 0 0 91 0, 0.0 26,-3.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 138.8 2.7 46.8 53.9 2 2 A Q E -ab 27 47A 49 44,-1.9 46,-2.0 24,-0.2 2,-0.6 -0.586 360.0-169.8 -86.2 139.5 6.3 45.8 54.6 3 3 A L E -ab 28 48A 0 24,-2.7 26,-3.1 -2,-0.3 2,-0.3 -0.926 15.4-162.2-125.9 99.4 9.4 47.5 53.3 4 4 A Y E +ab 29 49A 22 44,-2.6 46,-2.2 -2,-0.6 2,-0.3 -0.664 22.0 148.6 -78.9 138.6 12.5 45.4 54.1 5 5 A Y E -a 30 0A 5 24,-1.8 26,-2.5 -2,-0.3 2,-0.4 -0.982 50.3 -78.0-160.4 167.5 15.9 47.0 54.0 6 6 A L E -a 31 0A 36 44,-0.4 8,-0.5 -2,-0.3 5,-0.2 -0.566 68.0-155.3 -74.8 121.3 19.3 46.8 55.6 7 7 A G + 0 0 12 24,-2.5 2,-0.2 -2,-0.4 6,-0.1 -0.178 65.2 106.1-102.1-169.0 19.6 48.4 58.9 8 8 A P S > S- 0 0 63 0, 0.0 3,-0.9 0, 0.0 6,-0.3 0.568 82.0 -83.0 -74.4-168.6 20.1 49.7 61.4 9 9 A K T 3 S+ 0 0 85 1,-0.2 120,-0.3 -2,-0.2 3,-0.1 -0.367 113.6 39.3 -58.8 140.2 18.6 53.2 61.1 10 10 A G T 3 S+ 0 0 1 1,-0.4 2,-0.2 118,-0.1 -1,-0.2 0.580 80.2 125.3 94.6 12.3 21.0 55.6 59.4 11 11 A T S <> S- 0 0 27 -3,-0.9 4,-2.0 -5,-0.2 -1,-0.4 -0.574 77.4-106.4 -82.5 160.7 22.5 53.3 56.7 12 12 A F H > S+ 0 0 27 -2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.865 122.5 57.3 -51.9 -44.3 22.3 54.4 53.1 13 13 A S H > S+ 0 0 8 2,-0.2 4,-1.8 -7,-0.2 -1,-0.2 0.920 106.0 50.1 -49.5 -48.5 19.6 51.8 52.5 14 14 A Y H > S+ 0 0 23 -8,-0.5 4,-2.5 -6,-0.3 3,-0.5 0.961 110.4 50.4 -56.4 -54.9 17.5 53.5 55.3 15 15 A L H X S+ 0 0 27 -4,-2.0 4,-3.5 1,-0.3 -1,-0.2 0.826 107.5 52.5 -49.0 -43.1 18.0 56.9 53.7 16 16 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.3 0.864 108.3 51.5 -63.9 -35.9 16.9 55.6 50.3 17 17 A C H X S+ 0 0 0 -4,-1.8 4,-1.7 -3,-0.5 -2,-0.2 0.921 112.7 45.7 -67.3 -47.5 13.8 54.3 52.0 18 18 A R H < S+ 0 0 137 -4,-2.5 3,-0.4 2,-0.2 -2,-0.2 0.958 115.0 47.4 -54.4 -57.3 13.1 57.7 53.6 19 19 A Q H < S+ 0 0 122 -4,-3.5 -2,-0.2 1,-0.2 -1,-0.2 0.926 122.5 33.1 -50.1 -48.0 13.9 59.5 50.3 20 20 A Y H < S+ 0 0 99 -4,-2.5 2,-0.3 -5,-0.2 -1,-0.2 0.536 115.6 38.1 -96.1 -9.4 11.7 57.3 48.2 21 21 A F < - 0 0 59 -4,-1.7 2,-0.3 -3,-0.4 5,-0.1 -0.957 69.5-115.5-136.9 151.2 8.7 56.1 50.3 22 22 A S > - 0 0 48 -2,-0.3 3,-1.0 1,-0.1 4,-0.2 -0.758 14.2-141.7 -82.7 149.1 6.2 57.3 52.9 23 23 A E T 3 S+ 0 0 106 -2,-0.3 5,-0.1 1,-0.3 -1,-0.1 0.547 106.4 61.6 -70.5 -15.7 6.2 55.8 56.4 24 24 A N T 3 S+ 0 0 136 1,-0.2 -1,-0.3 3,-0.1 3,-0.1 -0.041 108.4 38.2-108.0 20.5 2.4 56.1 56.0 25 25 A E S < S+ 0 0 145 -3,-1.0 2,-0.3 1,-0.4 -2,-0.2 0.096 124.0 37.1-145.1 5.2 2.2 53.8 53.0 26 26 A A S S- 0 0 7 -4,-0.2 2,-0.6 -5,-0.1 -1,-0.4 -0.973 70.2-133.4-150.3 143.5 4.9 51.3 54.2 27 27 A T E -a 2 0A 73 -26,-3.9 -24,-2.7 -2,-0.3 2,-0.4 -0.926 34.4-130.5 -92.2 120.0 5.9 49.8 57.5 28 28 A F E -a 3 0A 18 -2,-0.6 -24,-0.2 -26,-0.2 -26,-0.1 -0.537 25.4-174.8 -73.5 122.5 9.8 50.0 57.6 29 29 A Q E -a 4 0A 64 -26,-3.1 -24,-1.8 -2,-0.4 2,-0.1 -0.884 8.2-158.4-124.5 95.6 11.4 46.8 58.6 30 30 A P E -a 5 0A 65 0, 0.0 2,-0.3 0, 0.0 -24,-0.2 -0.516 11.0-164.4 -72.6 142.0 15.2 46.9 59.1 31 31 A K E -a 6 0A 60 -26,-2.5 -24,-2.5 -2,-0.1 6,-0.1 -0.931 25.9-120.2-121.2 160.6 17.1 43.7 58.7 32 32 A S S S- 0 0 113 -2,-0.3 2,-0.3 -26,-0.2 -26,-0.1 0.670 87.2 -0.0 -66.6 -24.3 20.6 42.6 59.8 33 33 A N S > S- 0 0 68 1,-0.1 4,-1.6 -28,-0.1 5,-0.1 -0.950 74.7-100.4-162.8 170.5 22.0 41.7 56.4 34 34 A L H > S+ 0 0 21 -2,-0.3 4,-2.8 1,-0.2 5,-0.3 0.839 117.0 62.3 -74.8 -32.2 21.1 41.5 52.8 35 35 A F H > S+ 0 0 112 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.943 107.2 45.5 -53.6 -56.4 20.5 37.8 53.0 36 36 A E H > S+ 0 0 64 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.854 110.7 54.2 -51.8 -42.1 17.6 38.5 55.5 37 37 A V H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.915 111.9 42.0 -58.7 -48.7 16.2 41.3 53.5 38 38 A I H X S+ 0 0 12 -4,-2.8 4,-2.9 2,-0.2 -2,-0.2 0.908 113.8 52.8 -67.0 -45.6 15.9 39.2 50.4 39 39 A K H X S+ 0 0 87 -4,-2.2 4,-1.6 -5,-0.3 5,-0.2 0.907 110.1 48.8 -52.8 -48.8 14.6 36.2 52.4 40 40 A A H X S+ 0 0 15 -4,-2.9 4,-2.4 2,-0.2 3,-0.4 0.952 112.2 47.1 -59.2 -51.2 11.8 38.4 54.0 41 41 A V H < S+ 0 0 0 -4,-2.3 134,-0.5 -5,-0.2 -2,-0.2 0.961 110.6 54.4 -53.1 -51.6 10.7 39.9 50.6 42 42 A A H < S+ 0 0 27 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.808 118.0 34.2 -47.6 -38.4 10.7 36.3 49.2 43 43 A D H < S+ 0 0 114 -4,-1.6 2,-0.8 -3,-0.4 -1,-0.2 0.631 105.1 75.6 -99.0 -22.2 8.4 35.0 52.0 44 44 A D < - 0 0 34 -4,-2.4 131,-0.4 -5,-0.2 3,-0.3 -0.821 59.3-168.4 -96.1 110.4 6.2 38.2 52.5 45 45 A D S S+ 0 0 110 -2,-0.8 2,-0.8 1,-0.3 -1,-0.2 0.792 86.2 52.8 -71.3 -25.6 3.7 38.5 49.7 46 46 A T S S+ 0 0 84 128,-0.0 -44,-1.9 129,-0.0 2,-0.3 -0.691 98.1 96.1-110.0 79.8 2.8 42.0 50.7 47 47 A S E -b 2 0A 1 -2,-0.8 2,-0.3 -3,-0.3 128,-0.3 -0.969 48.1-165.2-152.2 151.3 6.4 43.4 50.7 48 48 A I E -b 3 0A 18 -46,-2.0 -44,-2.6 -2,-0.3 2,-0.4 -0.928 13.1-155.8-131.5 176.2 8.9 45.2 48.9 49 49 A G E -bC 4 173A 0 124,-1.8 124,-3.6 -2,-0.3 2,-0.5 -0.967 10.1-143.2-142.1 151.1 12.5 45.4 49.6 50 50 A V E + C 0 172A 0 -46,-2.2 -44,-0.4 -2,-0.4 122,-0.2 -0.993 32.5 167.5-116.7 128.3 15.0 48.0 48.7 51 51 A V E - C 0 171A 0 120,-1.8 120,-2.6 -2,-0.5 -2,-0.1 -0.988 38.5-100.6-145.6 137.4 18.4 46.4 48.0 52 52 A P E + C 0 170A 7 0, 0.0 118,-0.3 0, 0.0 12,-0.2 -0.295 40.1 162.5 -60.3 140.6 21.6 47.6 46.4 53 53 A I E + 0 0 0 116,-3.3 2,-0.4 1,-0.3 117,-0.2 0.663 61.1 29.1-128.3 -23.4 22.3 46.6 42.7 54 54 A E E S+ C 0 169A 70 115,-1.7 115,-2.6 1,-0.1 -1,-0.3 -0.984 118.7 3.1-143.5 127.6 25.0 48.9 41.3 55 55 A N S S- 0 0 78 -2,-0.4 -1,-0.1 113,-0.2 2,-0.1 0.917 71.0-179.6 71.0 40.1 27.9 50.7 42.8 56 56 A S - 0 0 34 1,-0.1 -1,-0.1 112,-0.1 3,-0.1 -0.453 18.6-159.8 -59.5 148.4 27.5 49.4 46.4 57 57 A I S S+ 0 0 38 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.390 80.0 36.1-110.8 -3.6 30.2 50.9 48.7 58 58 A E S S- 0 0 113 1,-0.5 -1,-0.3 48,-0.0 49,-0.0 -0.933 114.1 -1.1-147.1 116.2 29.7 48.1 51.3 59 59 A G S S- 0 0 57 -2,-0.4 -1,-0.5 -3,-0.1 -3,-0.1 0.389 85.6 -72.4 79.2 143.0 29.0 44.6 50.6 60 60 A T - 0 0 84 1,-0.1 3,-0.3 -3,-0.1 4,-0.2 -0.205 17.1-148.5 -86.1 151.6 28.5 42.8 47.4 61 61 A I S >> S+ 0 0 14 1,-0.2 4,-2.8 2,-0.1 3,-0.9 0.539 81.1 93.9 -89.4 -2.7 25.5 43.0 45.0 62 62 A N H 3> S+ 0 0 49 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.789 80.2 55.1 -60.6 -32.0 26.1 39.4 43.9 63 63 A I H 3> S+ 0 0 61 -3,-0.3 4,-1.4 2,-0.2 -1,-0.3 0.881 111.6 44.0 -71.4 -31.7 23.6 38.1 46.5 64 64 A V H <> S+ 0 0 0 -3,-0.9 4,-2.1 -4,-0.2 -2,-0.2 0.932 112.8 51.2 -75.7 -48.5 21.0 40.4 45.0 65 65 A A H X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.818 110.5 50.8 -56.4 -30.3 21.9 39.4 41.5 66 66 A D H X S+ 0 0 26 -4,-2.0 4,-2.3 -5,-0.2 6,-0.2 0.832 106.6 53.1 -77.8 -34.0 21.7 35.7 42.4 67 67 A A H <>S+ 0 0 5 -4,-1.4 5,-2.3 -3,-0.2 6,-1.0 0.900 111.5 46.8 -64.9 -46.0 18.2 36.1 44.0 68 68 A L H ><5S+ 0 0 1 -4,-2.1 3,-0.8 3,-0.2 -2,-0.2 0.878 110.8 51.3 -56.8 -51.0 17.0 37.7 40.8 69 69 A A H 3<5S+ 0 0 4 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.892 113.6 45.1 -55.2 -43.2 18.7 34.9 38.6 70 70 A Q T 3<5S- 0 0 112 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.406 111.7-124.9 -80.0 -3.0 16.9 32.2 40.7 71 71 A Q T < 5S+ 0 0 62 -3,-0.8 -3,-0.2 -4,-0.1 -4,-0.1 0.760 70.8 133.7 61.7 26.4 13.7 34.2 40.6 72 72 A D S S+ 0 0 50 -2,-0.3 3,-1.4 1,-0.3 -2,-0.1 0.880 123.3 60.7 -72.4 -33.8 36.7 71.6 62.3 96 96 A S T 3 S+ 0 0 108 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.773 104.1 54.1 -63.6 -30.5 39.9 73.3 63.6 97 97 A D T 3 S+ 0 0 82 -3,-0.5 2,-0.5 2,-0.0 -1,-0.3 0.631 82.3 105.7 -77.4 -13.9 39.0 71.6 66.9 98 98 A I < + 0 0 14 -3,-1.4 41,-0.2 -4,-0.4 3,-0.1 -0.581 31.2 165.1 -82.2 127.6 38.7 68.1 65.7 99 99 A K + 0 0 120 39,-2.7 22,-1.9 -2,-0.5 2,-0.3 0.686 66.3 22.1 -97.6 -32.9 41.6 65.7 66.6 100 100 A K E -kl 121 139B 38 38,-1.9 40,-2.8 20,-0.2 2,-0.3 -0.998 56.1-160.2-149.4 140.7 39.9 62.4 65.7 101 101 A V E -kl 122 140B 0 20,-2.8 22,-1.8 -2,-0.3 2,-0.4 -0.927 4.5-158.8-119.4 153.2 37.1 60.8 63.8 102 102 A Y E +kl 123 141B 40 38,-1.8 40,-1.4 -2,-0.3 2,-0.3 -0.985 27.1 151.1-124.3 139.0 35.3 57.4 64.0 103 103 A S E -k 124 0B 0 20,-1.7 22,-1.6 -2,-0.4 2,-0.2 -0.981 47.6 -90.3-161.1 156.4 33.5 55.9 61.1 104 104 A I >> - 0 0 20 38,-0.4 4,-1.7 -2,-0.3 3,-0.8 -0.530 49.0-109.0 -67.4 147.7 32.4 52.8 59.4 105 105 A A H 3> S+ 0 0 55 20,-0.4 4,-1.8 1,-0.3 5,-0.1 0.749 114.6 54.0 -46.2 -47.7 34.9 51.4 57.0 106 106 A P H 3> S+ 0 0 11 0, 0.0 4,-0.8 0, 0.0 -1,-0.3 0.841 108.4 50.9 -60.6 -39.8 32.9 52.3 53.8 107 107 A A H <> S+ 0 0 0 -3,-0.8 4,-1.4 2,-0.2 3,-0.4 0.869 107.9 52.0 -69.4 -37.9 32.6 55.9 54.8 108 108 A I H >< S+ 0 0 6 -4,-1.7 3,-0.7 1,-0.2 4,-0.5 0.960 108.1 53.6 -62.7 -44.2 36.5 56.2 55.5 109 109 A S H 3< S+ 0 0 77 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.727 111.3 43.8 -64.8 -28.4 37.2 54.8 52.1 110 110 A Q H 3< S+ 0 0 42 -4,-0.8 52,-1.9 -3,-0.4 53,-0.3 0.662 121.2 39.4 -91.0 -18.6 35.0 57.4 50.4 111 111 A T S S+ 0 0 67 -4,-0.5 4,-2.5 2,-0.2 5,-0.2 0.914 75.3 51.1 -63.3 -46.4 40.0 59.4 52.7 113 113 A N H > S+ 0 0 89 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.913 113.2 50.9 -52.2 -41.9 41.4 62.7 50.8 114 114 A Y H > S+ 0 0 16 46,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.871 109.0 47.0 -57.2 -50.2 39.2 64.5 53.4 115 115 A I H <>S+ 0 0 7 -4,-2.1 5,-1.7 -7,-0.2 4,-0.3 0.852 115.9 46.5 -60.0 -40.2 40.7 62.8 56.3 116 116 A H H ><5S+ 0 0 147 -4,-2.5 3,-1.7 2,-0.2 -2,-0.2 0.961 107.2 55.1 -72.5 -52.2 44.2 63.3 55.0 117 117 A Q H 3<5S+ 0 0 144 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.842 117.8 38.6 -46.4 -41.9 43.8 67.1 54.1 118 118 A H T 3<5S- 0 0 57 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.425 102.5-132.6 -94.6 -4.4 42.7 67.6 57.6 119 119 A Q T < 5 + 0 0 163 -3,-1.7 -3,-0.2 -4,-0.3 2,-0.2 0.808 42.3 169.6 56.3 30.7 45.2 65.2 59.3 120 120 A F < - 0 0 14 -5,-1.7 2,-0.3 -6,-0.2 -20,-0.2 -0.530 32.6-133.6 -62.3 137.7 42.4 63.6 61.5 121 121 A D E -k 100 0B 94 -22,-1.9 -20,-2.8 -2,-0.2 2,-0.3 -0.644 36.2-171.2 -75.0 155.3 43.4 60.5 63.3 122 122 A Y E -k 101 0B 104 -2,-0.3 2,-0.3 -22,-0.2 -20,-0.2 -0.991 23.5-176.2-150.9 161.2 40.7 57.9 62.8 123 123 A D E -k 102 0B 80 -22,-1.8 -20,-1.7 -2,-0.3 2,-0.3 -0.961 30.0-102.6-151.4 165.5 39.4 54.5 63.8 124 124 A Y E -k 103 0B 116 -2,-0.3 2,-0.3 -22,-0.2 -20,-0.2 -0.617 24.9-174.0 -97.5 149.0 36.5 52.2 62.8 125 125 A V - 0 0 11 -22,-1.6 -20,-0.4 -2,-0.3 3,-0.1 -0.815 33.2-118.3-132.9 168.0 33.3 51.5 64.3 126 126 A D S S+ 0 0 147 -2,-0.3 2,-0.3 1,-0.1 -22,-0.1 0.665 87.8 4.0 -88.6 -12.2 30.6 48.9 63.3 127 127 A S S > S- 0 0 17 1,-0.1 4,-2.0 -23,-0.0 3,-0.4 -0.996 75.2 -99.1-164.6 161.1 27.8 51.4 62.6 128 128 A T H > S+ 0 0 10 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.941 119.6 52.4 -58.9 -40.7 26.8 55.0 62.3 129 129 A I H > S+ 0 0 48 -120,-0.3 4,-0.9 1,-0.2 -1,-0.2 0.835 107.0 54.9 -61.4 -34.4 25.2 55.1 65.8 130 130 A Q H >> S+ 0 0 76 -3,-0.4 3,-1.3 2,-0.2 4,-0.6 0.963 105.8 51.9 -57.8 -54.8 28.4 53.7 67.1 131 131 A S H >< S+ 0 0 0 -4,-2.0 3,-2.1 1,-0.3 4,-0.4 0.888 106.1 54.8 -32.3 -59.7 30.3 56.7 65.5 132 132 A L H >< S+ 0 0 5 -4,-2.2 3,-0.9 1,-0.3 -1,-0.3 0.722 100.5 59.6 -61.4 -26.0 27.9 59.0 67.1 133 133 A T H << S+ 0 0 100 -3,-1.3 -1,-0.3 -4,-0.9 -2,-0.2 0.612 96.6 61.0 -81.7 -12.6 28.7 57.6 70.5 134 134 A K T << S+ 0 0 76 -3,-2.1 -1,-0.2 -4,-0.6 -2,-0.2 0.593 78.6 118.2 -86.8 -6.0 32.4 58.5 70.2 135 135 A I < + 0 0 26 -3,-0.9 2,-0.2 -4,-0.4 5,-0.2 -0.341 30.4 120.6 -68.0 134.3 31.5 62.1 69.9 136 136 A E B > S-M 139 0B 125 3,-0.9 3,-2.3 -2,-0.0 -46,-0.3 -0.873 72.3 -29.9-169.2-171.9 33.0 64.4 72.7 137 137 A N T 3 S+ 0 0 121 1,-0.3 3,-0.1 -2,-0.2 -39,-0.0 -0.348 134.0 2.6 -60.4 127.4 35.4 67.4 72.7 138 138 A G T 3 S+ 0 0 13 1,-0.2 -39,-2.7 -44,-0.1 -38,-1.9 0.528 112.0 105.0 74.3 6.9 37.8 67.2 69.8 139 139 A V E < +Ml 136 100B 10 -3,-2.3 -3,-0.9 -40,-0.2 2,-0.3 -0.983 44.0 176.1-125.9 127.0 36.1 63.9 68.4 140 140 A A E - l 0 101B 0 -40,-2.8 -38,-1.8 -2,-0.4 2,-0.4 -0.813 22.9-132.7-122.8 166.5 33.8 63.7 65.4 141 141 A A E -Il 88 102B 0 -53,-3.0 -53,-2.6 -2,-0.3 2,-0.6 -0.967 10.6-145.4-117.0 133.2 32.0 61.0 63.4 142 142 A I E +I 87 0B 0 -40,-1.4 -38,-0.4 -2,-0.4 -55,-0.2 -0.918 40.0 157.4 -90.5 124.0 32.0 60.9 59.6 143 143 A A E -I 86 0B 0 -57,-2.7 -57,-2.3 -2,-0.6 3,-0.1 -0.976 48.5 -66.9-142.2 160.1 28.5 59.5 58.6 144 144 A P E >> -I 85 0B 0 0, 0.0 3,-2.0 0, 0.0 4,-0.6 -0.092 68.1 -94.2 -45.6 138.1 26.0 59.4 55.7 145 145 A L T 34 S+ 0 0 55 -61,-1.6 -61,-0.1 1,-0.3 13,-0.1 -0.508 113.3 14.1 -66.5 112.4 24.8 62.9 55.0 146 146 A G T 34 S+ 0 0 28 -2,-0.4 4,-0.4 -3,-0.1 -1,-0.3 0.305 99.3 99.4 107.5 -7.0 21.5 63.2 57.0 147 147 A S T <4 S+ 0 0 0 -3,-2.0 3,-0.3 2,-0.2 4,-0.2 0.777 78.2 54.7 -76.8 -29.4 22.0 60.1 59.2 148 148 A G S ><>S+ 0 0 0 -4,-0.6 5,-2.2 1,-0.2 3,-2.0 0.896 102.6 56.7 -68.7 -39.6 23.3 62.1 62.2 149 149 A E G > 5S+ 0 0 87 1,-0.3 3,-0.9 3,-0.2 -1,-0.2 0.719 94.0 68.6 -68.1 -16.1 20.2 64.2 62.2 150 150 A A G 3 5S+ 0 0 36 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.2 0.596 109.7 37.6 -66.1 -15.2 18.2 60.9 62.5 151 151 A Y G < 5S- 0 0 66 -3,-2.0 -1,-0.2 -4,-0.2 -2,-0.2 0.080 127.7 -92.0-124.4 23.4 19.7 60.7 66.0 152 152 A G T < 5S+ 0 0 74 -3,-0.9 2,-0.2 1,-0.2 -3,-0.2 0.681 82.0 128.0 75.9 20.0 19.7 64.3 67.1 153 153 A F < - 0 0 65 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.707 44.3-143.2-105.4 163.4 23.2 65.5 66.0 154 154 A T - 0 0 87 -65,-0.5 -65,-1.6 -2,-0.2 -63,-0.4 -0.952 21.9-109.1-122.7 142.6 24.4 68.4 63.8 155 155 A P E -J 88 0B 41 0, 0.0 -67,-0.3 0, 0.0 3,-0.1 -0.425 12.0-165.4 -70.6 142.6 27.2 68.7 61.2 156 156 A I E S- 0 0 33 -69,-3.2 2,-0.3 1,-0.3 -61,-0.2 0.654 89.5 -1.1 -82.3 -29.4 30.4 70.6 61.8 157 157 A D E S-J 87 0B 56 -70,-1.8 -70,-2.2 -63,-0.1 -1,-0.3 -0.974 72.8-157.6-162.9 148.2 30.9 70.3 57.9 158 158 A T E +J 86 0B 62 -2,-0.3 -72,-0.2 -72,-0.2 -70,-0.0 -0.907 66.2 37.5-137.5 169.0 28.9 68.7 55.0 159 159 A H + 0 0 111 -74,-0.8 -73,-0.2 -2,-0.3 -1,-0.2 0.884 66.7 151.5 58.2 41.1 29.4 67.3 51.5 160 160 A I + 0 0 6 -75,-1.7 -46,-0.2 -3,-0.2 -74,-0.1 0.390 20.9 126.1 -86.6 7.1 32.8 66.0 52.6 161 161 A E - 0 0 27 -76,-0.5 -50,-0.2 1,-0.1 -77,-0.0 -0.395 64.0-132.2 -61.8 147.2 32.8 63.1 50.2 162 162 A D S S+ 0 0 33 -52,-1.9 -1,-0.1 2,-0.0 -51,-0.1 0.728 91.5 45.4 -71.0 -24.7 36.0 63.0 48.0 163 163 A Y - 0 0 156 -53,-0.3 3,-0.5 1,-0.1 -2,-0.0 -0.953 69.2-151.2-121.6 147.6 34.0 62.6 44.8 164 164 A P S S+ 0 0 94 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.711 88.0 45.4 -90.7 -18.1 30.9 64.5 43.8 165 165 A H + 0 0 168 -83,-0.1 2,-0.6 2,-0.0 -81,-0.1 -0.296 66.5 139.5-120.9 49.9 29.0 62.0 41.6 166 166 A N + 0 0 27 -3,-0.5 -83,-3.0 -83,-0.3 2,-0.4 -0.856 28.6 178.6 -90.3 124.6 29.2 58.8 43.5 167 167 A V E - D 0 82A 46 -2,-0.6 2,-0.5 -85,-0.2 -85,-0.2 -0.986 20.7-156.0-134.8 122.1 25.7 57.1 43.1 168 168 A T E - D 0 81A 5 -87,-2.3 -87,-2.5 -2,-0.4 2,-0.4 -0.894 16.2-146.6 -95.2 129.6 24.5 53.8 44.4 169 169 A R E -CD 54 80A 4 -115,-2.6 -116,-3.3 -2,-0.5 -115,-1.7 -0.727 15.3-167.1 -98.3 132.6 21.6 52.3 42.5 170 170 A F E -CD 52 79A 5 -91,-3.2 -91,-2.3 -2,-0.4 2,-0.3 -0.902 12.5-135.1-116.2 155.0 19.0 50.3 44.4 171 171 A L E -CD 51 78A 0 -120,-2.6 -120,-1.8 -2,-0.3 2,-0.8 -0.809 10.8-137.2-104.2 143.8 16.3 48.0 43.2 172 172 A V E -CD 50 77A 19 -95,-3.2 -96,-2.9 -2,-0.3 -95,-0.8 -0.918 37.9-164.7 -96.3 119.0 12.8 48.0 44.5 173 173 A I E +CD 49 75A 0 -124,-3.6 -124,-1.8 -2,-0.8 2,-0.3 -0.826 19.7 175.0-114.3 153.4 12.1 44.3 44.8 174 174 A K E - D 0 74A 38 -100,-3.0 -100,-2.0 -2,-0.3 -126,-0.1 -0.969 40.1-121.8-141.9 156.2 9.1 42.0 45.2 175 175 A N S S+ 0 0 34 -134,-0.5 2,-0.4 -131,-0.4 -130,-0.1 0.460 90.4 86.6 -76.4 4.8 8.3 38.3 45.3 176 176 A Q - 0 0 86 -102,-0.2 -2,-0.2 -131,-0.1 -102,-0.1 -0.873 64.6-153.0-108.3 139.9 5.8 38.8 42.4 177 177 A Q + 0 0 127 -2,-0.4 2,-0.5 2,-0.1 84,-0.1 -0.090 56.8 109.7-103.7 32.9 6.8 38.7 38.7 178 178 A Q - 0 0 164 -104,-0.1 2,-0.1 84,-0.0 -2,-0.1 -0.943 53.3-155.1-119.3 122.9 4.1 40.9 37.1 179 179 A F - 0 0 41 -2,-0.5 84,-0.1 1,-0.2 -103,-0.1 -0.347 25.9 -87.4-103.7 165.5 5.4 44.2 35.8 180 180 A D - 0 0 80 82,-0.8 3,-0.4 -104,-0.1 -1,-0.2 -0.363 44.3-144.8 -53.0 148.8 4.2 47.8 35.0 181 181 A Q S S+ 0 0 103 1,-0.2 -1,-0.1 -3,-0.1 58,-0.0 0.290 91.3 55.4-124.7 26.5 3.0 47.5 31.4 182 182 A N S S+ 0 0 132 56,-0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.236 86.5 169.2-112.7 39.4 3.9 50.7 29.7 183 183 A A - 0 0 0 -3,-0.4 56,-0.3 1,-0.1 81,-0.2 -0.116 26.1-169.3 -51.1 137.4 7.4 49.8 30.9 184 184 A T S S+ 0 0 79 79,-2.4 2,-0.3 1,-0.2 80,-0.2 0.367 71.2 41.6-116.5 2.5 10.2 51.9 29.5 185 185 A S E -F 263 0A 4 78,-1.5 78,-2.1 51,-0.2 2,-0.4 -0.976 69.7-158.9-145.2 139.7 13.2 49.9 30.7 186 186 A L E -FG 262 235A 1 49,-2.9 49,-3.4 -2,-0.3 2,-0.5 -0.941 5.4-151.7-123.0 139.4 13.6 46.1 30.7 187 187 A X E -FG 261 234A 0 74,-2.2 73,-1.7 -2,-0.4 74,-1.1 -0.940 18.5-172.6-112.6 131.7 15.9 43.8 32.7 188 188 A F E -FG 259 233A 2 45,-3.2 45,-2.0 -2,-0.5 2,-0.5 -0.986 23.2-148.1-125.7 140.8 16.9 40.5 31.3 189 189 A L E -FG 258 232A 1 69,-3.0 69,-2.2 -2,-0.4 2,-0.5 -0.904 24.4-171.9 -92.8 127.6 18.8 37.5 32.5 190 190 A I E -FG 257 231A 0 41,-2.8 41,-2.4 -2,-0.5 67,-0.2 -0.961 3.2-176.1-134.4 115.3 20.7 35.9 29.5 191 191 A T E -F 256 0A 16 65,-2.2 65,-2.9 -2,-0.5 2,-0.2 -0.929 19.0-137.0-122.3 120.3 22.4 32.6 29.9 192 192 A P E -F 255 0A 8 0, 0.0 63,-0.2 0, 0.0 62,-0.1 -0.563 4.1-154.1 -72.3 144.4 24.6 30.8 27.3 193 193 A X S S+ 0 0 99 61,-2.0 2,-0.3 -2,-0.2 62,-0.1 0.787 79.1 27.7 -87.9 -30.3 24.0 27.0 26.9 194 194 A H S S- 0 0 119 60,-0.4 2,-0.3 34,-0.0 -1,-0.2 -0.933 87.9-103.9-129.8 151.7 27.5 26.3 25.7 195 195 A D + 0 0 102 -2,-0.3 33,-0.1 -3,-0.1 -2,-0.0 -0.597 48.8 159.2 -71.1 134.3 30.9 27.9 26.1 196 196 A K > - 0 0 73 -2,-0.3 3,-0.6 -4,-0.0 2,-0.0 -0.961 45.8 -98.3-147.0 148.9 31.9 29.9 23.0 197 197 A P T 3 S+ 0 0 131 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.339 103.8 18.6 -59.2 155.8 34.4 32.7 22.5 198 198 A G T 3> S+ 0 0 52 1,-0.1 4,-1.7 3,-0.1 0, 0.0 0.717 70.5 149.4 50.8 42.7 32.8 36.2 22.5 199 199 A L H <> S+ 0 0 16 -3,-0.6 4,-1.7 2,-0.2 5,-0.1 0.890 72.1 48.7 -67.1 -45.8 29.4 35.5 24.2 200 200 A L H > S+ 0 0 57 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.944 110.4 50.9 -63.8 -48.7 29.0 39.0 25.8 201 201 A A H > S+ 0 0 47 1,-0.2 4,-3.9 2,-0.2 5,-0.3 0.907 105.9 58.1 -52.4 -47.5 29.9 40.8 22.6 202 202 A S H X S+ 0 0 14 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.900 109.3 43.7 -39.4 -55.7 27.3 38.7 20.9 203 203 A V H X S+ 0 0 0 -4,-1.7 4,-1.7 -3,-0.2 -2,-0.2 0.955 117.4 44.0 -63.0 -53.5 24.6 39.9 23.2 204 204 A L H X S+ 0 0 57 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.923 112.4 52.7 -63.8 -43.2 25.7 43.6 23.1 205 205 A N H X S+ 0 0 107 -4,-3.9 4,-2.1 -5,-0.2 -1,-0.2 0.929 106.6 54.9 -58.2 -40.3 26.1 43.5 19.3 206 206 A T H < S+ 0 0 7 -4,-2.2 4,-0.4 -5,-0.3 -1,-0.2 0.904 109.0 45.2 -59.5 -42.5 22.6 42.1 19.0 207 207 A F H ><>S+ 0 0 2 -4,-1.7 5,-1.8 1,-0.2 3,-1.6 0.927 110.5 55.1 -70.3 -44.6 21.0 45.0 21.0 208 208 A A H ><5S+ 0 0 52 -4,-2.3 3,-3.2 1,-0.3 -1,-0.2 0.874 94.4 68.8 -47.7 -48.6 23.1 47.7 19.0 209 209 A L T 3<5S+ 0 0 78 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.756 108.3 37.0 -37.7 -35.5 21.7 46.3 15.7 210 210 A F T < 5S- 0 0 35 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.177 116.9-117.2-112.1 14.8 18.3 47.7 16.7 211 211 A N T < 5 + 0 0 156 -3,-3.2 2,-0.6 1,-0.2 -3,-0.2 0.812 59.6 154.4 54.3 40.5 19.9 50.7 18.3 212 212 A I < - 0 0 17 -5,-1.8 -1,-0.2 30,-0.1 -2,-0.1 -0.870 39.3-129.8-104.0 123.7 18.7 50.0 21.7 213 213 A N - 0 0 105 -2,-0.6 23,-1.9 23,-0.4 2,-0.6 -0.332 8.6-148.6 -68.4 140.6 20.7 51.4 24.7 214 214 A L E -H 235 0A 33 21,-0.2 21,-0.2 1,-0.1 3,-0.1 -0.965 11.3-174.3-102.2 119.6 21.8 49.1 27.6 215 215 A S E S+ 0 0 47 19,-2.2 2,-0.3 -2,-0.6 20,-0.1 0.781 71.4 22.5 -85.9 -16.3 21.9 51.2 30.8 216 216 A W E -H 234 0A 9 18,-1.0 18,-2.4 2,-0.0 2,-0.4 -0.989 57.8-177.7-151.2 128.4 23.4 48.4 32.9 217 217 A I E +H 233 0A 72 -2,-0.3 2,-0.3 16,-0.2 16,-0.2 -0.990 12.9 168.5-129.2 127.1 25.3 45.2 32.2 218 218 A E E -H 232 0A 53 14,-2.9 14,-3.6 -2,-0.4 2,-0.3 -0.927 16.1-154.1-128.3 146.5 26.4 42.8 34.9 219 219 A S E -H 231 0A 53 -2,-0.3 12,-0.2 12,-0.2 -154,-0.1 -0.907 8.7-176.7-117.4 152.2 27.8 39.3 34.8 220 220 A R E -H 230 0A 33 10,-2.0 10,-3.1 -2,-0.3 2,-0.1 -0.982 30.7-111.4-138.4 146.8 27.7 36.4 37.4 221 221 A P E -H 229 0A 47 0, 0.0 8,-0.3 0, 0.0 5,-0.1 -0.387 22.4-124.8 -74.0 149.1 29.3 33.0 37.2 222 222 A L - 0 0 22 6,-2.9 7,-0.1 3,-0.3 4,-0.1 0.971 28.3-163.7 -59.0 -51.1 27.1 29.9 36.7 223 223 A K S S+ 0 0 131 2,-1.0 3,-0.1 5,-0.3 -1,-0.1 0.144 78.3 75.6 90.1 -27.7 28.6 28.2 39.9 224 224 A T S S+ 0 0 123 1,-0.3 2,-0.4 4,-0.0 -1,-0.1 0.635 108.3 26.8 -84.1 -22.8 27.2 24.8 38.8 225 225 A Q S > S- 0 0 97 3,-0.1 -2,-1.0 0, 0.0 3,-0.8 -1.000 87.2-112.0-141.4 145.0 30.1 24.7 36.2 226 226 A L T 3 S+ 0 0 177 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.417 96.7 15.2 -66.1 141.7 33.5 26.2 36.0 227 227 A G T 3 S+ 0 0 47 1,-0.2 2,-0.2 -2,-0.1 -1,-0.2 0.192 95.0 113.2 88.3 -15.5 34.0 28.8 33.3 228 228 A X < - 0 0 16 -3,-0.8 -6,-2.9 -33,-0.1 -5,-0.3 -0.638 40.6-173.5 -99.0 155.6 30.4 29.7 32.5 229 229 A Y E - H 0 221A 114 -8,-0.3 2,-0.3 -2,-0.2 -10,-0.0 -0.907 16.6-143.3-136.5 161.3 28.5 33.0 33.1 230 230 A R E - H 0 220A 29 -10,-3.1 -10,-2.0 -2,-0.3 2,-0.4 -0.939 21.8-132.3-125.0 162.8 25.1 34.6 32.9 231 231 A F E -GH 190 219A 14 -41,-2.4 -41,-2.8 -2,-0.3 2,-0.5 -0.853 8.5-159.5-121.6 138.4 24.4 38.2 31.9 232 232 A F E +GH 189 218A 0 -14,-3.6 -14,-2.9 -2,-0.4 2,-0.4 -0.977 20.3 173.0-115.9 131.2 22.2 40.9 33.3 233 233 A V E -GH 188 217A 0 -45,-2.0 -45,-3.2 -2,-0.5 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