==== 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 TRANSFERASE 04-OCT-06 2IME . COMPND 2 MOLECULE: 2-HYDROXYCHROMENE-2-CARBOXYLATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR L.C.THOMPSON,J.E.LADNER,S.G.CODREANU,J.HARP,G.L.GILLILAND, . 203 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10770.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 151 74.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 4.4 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 . 1 0.5 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 . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 46.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 3.4 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 0 0 1 0 1 2 0 0 0 0 0 2 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 M 0 0 111 0, 0.0 30,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 135.8 25.1 57.6 49.9 2 2 A I E -a 31 0A 77 28,-0.2 172,-0.5 30,-0.1 2,-0.5 -0.936 360.0-175.7-119.4 125.2 24.5 57.0 46.1 3 3 A V E -a 32 0A 2 28,-2.8 30,-3.2 -2,-0.4 2,-0.6 -0.949 19.3-142.5-112.4 132.1 25.6 54.1 43.8 4 4 A D E -aB 33 172A 11 168,-2.1 168,-2.1 -2,-0.5 2,-0.5 -0.846 20.1-163.6 -90.0 126.7 24.9 54.1 40.1 5 5 A F E -aB 34 171A 0 28,-3.3 30,-2.1 -2,-0.6 2,-0.5 -0.922 6.0-167.0-119.0 124.3 24.0 50.6 38.9 6 6 A Y E +aB 35 170A 13 164,-3.3 164,-1.9 -2,-0.5 2,-0.3 -0.939 22.1 151.7-112.7 128.3 24.1 49.6 35.2 7 7 A F E -a 36 0A 0 28,-2.4 30,-3.0 -2,-0.5 2,-0.3 -0.902 36.2-147.2-150.1 169.3 22.5 46.4 34.2 8 8 A D > - 0 0 1 -2,-0.3 3,-2.6 28,-0.2 6,-0.2 -0.982 27.4-130.6-140.0 127.8 20.8 44.5 31.3 9 9 A F T 3 S+ 0 0 2 -2,-0.3 76,-0.1 1,-0.3 6,-0.1 0.672 104.5 69.5 -61.1 -15.8 18.1 41.9 32.2 10 10 A L T 3 S+ 0 0 42 74,-0.1 -1,-0.3 1,-0.0 75,-0.0 0.616 82.4 92.7 -69.4 -8.7 19.8 39.4 29.9 11 11 A S <> - 0 0 8 -3,-2.6 4,-1.5 1,-0.2 3,-0.2 -0.758 54.3-168.2 -96.5 119.8 22.7 39.2 32.4 12 12 A P H > S+ 0 0 19 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.822 94.7 56.4 -72.3 -26.8 22.8 36.5 35.2 13 13 A F H > S+ 0 0 50 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.895 105.7 51.1 -70.6 -28.5 25.7 38.3 36.8 14 14 A S H > S+ 0 0 0 2,-0.2 4,-3.2 -6,-0.2 -1,-0.2 0.843 105.2 56.1 -70.5 -36.6 23.5 41.4 36.9 15 15 A Y H X S+ 0 0 17 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.936 111.5 43.8 -59.0 -49.2 20.7 39.3 38.5 16 16 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.933 113.8 49.4 -61.2 -45.9 23.2 38.4 41.3 17 17 A A H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.926 110.3 52.6 -61.4 -41.7 24.5 41.9 41.6 18 18 A N H X S+ 0 0 5 -4,-3.2 4,-2.4 1,-0.2 -1,-0.2 0.898 107.4 50.3 -62.5 -43.1 21.0 43.2 41.9 19 19 A Q H X S+ 0 0 27 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.918 114.3 44.9 -58.1 -45.9 20.0 40.8 44.7 20 20 A R H X S+ 0 0 55 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.927 115.0 47.3 -67.3 -41.9 23.1 41.9 46.7 21 21 A L H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.868 108.4 55.3 -65.5 -33.5 22.6 45.6 46.1 22 22 A S H X S+ 0 0 12 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.876 105.5 52.7 -72.0 -35.4 18.9 45.4 47.0 23 23 A K H X S+ 0 0 116 -4,-1.5 4,-2.9 2,-0.2 5,-0.3 0.849 108.7 49.4 -71.0 -34.5 19.9 43.9 50.3 24 24 A L H X S+ 0 0 27 -4,-1.7 4,-2.1 2,-0.2 6,-1.5 0.883 111.3 50.3 -61.9 -41.0 22.2 46.8 50.9 25 25 A A H X S+ 0 0 30 -4,-2.4 4,-1.1 4,-0.2 -2,-0.2 0.945 119.0 37.0 -62.6 -43.9 19.5 49.2 50.0 26 26 A Q H < S+ 0 0 138 -4,-2.7 -2,-0.2 2,-0.2 -3,-0.2 0.904 123.9 39.1 -78.0 -40.5 17.0 47.4 52.4 27 27 A D H < S+ 0 0 92 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.822 135.8 16.4 -77.5 -35.3 19.4 46.6 55.3 28 28 A Y H < S- 0 0 173 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.2 0.395 97.3-118.3-123.4 -0.8 21.4 49.8 55.2 29 29 A G < + 0 0 56 -4,-1.1 -4,-0.2 -5,-0.4 -3,-0.1 0.714 47.7 171.6 65.2 24.2 19.4 52.3 53.2 30 30 A L - 0 0 28 -6,-1.5 2,-0.6 -9,-0.1 -1,-0.2 -0.383 33.2-122.8 -59.5 140.3 22.0 52.7 50.5 31 31 A T E -a 2 0A 71 -30,-2.4 -28,-2.8 2,-0.0 2,-0.5 -0.813 26.1-163.3 -91.6 117.7 20.6 54.7 47.5 32 32 A I E -a 3 0A 17 -2,-0.6 2,-0.7 -30,-0.2 -28,-0.2 -0.817 10.6-157.9-103.6 126.6 20.7 53.0 44.1 33 33 A R E -a 4 0A 133 -30,-3.2 -28,-3.3 -2,-0.5 2,-0.3 -0.907 24.1-148.0 -97.1 115.6 20.4 54.9 40.8 34 34 A Y E -a 5 0A 25 -2,-0.7 2,-0.4 -30,-0.2 -28,-0.2 -0.621 18.8-177.0 -91.0 140.1 19.3 52.2 38.3 35 35 A N E -a 6 0A 17 -30,-2.1 -28,-2.4 -2,-0.3 2,-0.6 -0.896 11.2-159.2-136.3 109.9 20.2 52.2 34.6 36 36 A A E +a 7 0A 0 -2,-0.4 2,-0.3 -30,-0.2 -28,-0.2 -0.768 29.0 173.8 -84.3 121.1 18.8 49.5 32.2 37 37 A I - 0 0 8 -30,-3.0 2,-1.1 -2,-0.6 3,-0.1 -0.890 40.7-100.8-131.7 165.6 21.1 49.5 29.2 38 38 A D > - 0 0 33 -2,-0.3 4,-2.5 115,-0.3 3,-0.3 -0.709 26.6-169.8 -87.4 98.8 21.8 47.6 26.0 39 39 A L H > S+ 0 0 36 -2,-1.1 4,-2.5 1,-0.2 5,-0.2 0.917 87.2 57.3 -54.8 -41.9 24.8 45.3 26.8 40 40 A A H > S+ 0 0 58 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.910 108.2 44.5 -55.3 -46.7 25.0 44.5 23.0 41 41 A R H > S+ 0 0 25 -3,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.901 111.0 52.9 -67.6 -38.1 25.4 48.1 22.1 42 42 A V H X S+ 0 0 7 -4,-2.5 4,-0.9 1,-0.2 -1,-0.2 0.905 110.9 47.5 -67.6 -38.4 27.9 48.8 24.7 43 43 A K H >X>S+ 0 0 39 -4,-2.5 5,-2.9 -5,-0.2 3,-0.8 0.934 112.0 49.4 -59.8 -48.8 30.1 45.9 23.5 44 44 A I H ><5S+ 0 0 112 -4,-2.2 3,-1.5 1,-0.3 -2,-0.2 0.923 105.2 60.3 -59.7 -42.9 29.8 47.0 19.9 45 45 A A H 3<5S+ 0 0 54 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.813 109.7 40.2 -57.7 -32.5 30.8 50.5 20.9 46 46 A I H <<5S- 0 0 101 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.420 119.6-104.9-101.4 7.2 34.1 49.3 22.3 47 47 A G T <<5S+ 0 0 54 -3,-1.5 2,-1.6 -4,-0.6 -3,-0.2 0.644 70.8 145.6 85.4 16.7 34.9 46.8 19.5 48 48 A N < + 0 0 79 -5,-2.9 -1,-0.2 1,-0.2 -2,-0.1 -0.666 17.4 139.0 -88.7 84.2 34.1 43.7 21.6 49 49 A V + 0 0 102 -2,-1.6 -1,-0.2 -3,-0.1 3,-0.1 0.319 24.7 109.0-116.0 3.4 32.6 41.8 18.7 50 50 A G S S- 0 0 42 1,-0.2 -3,-0.0 -3,-0.2 -2,-0.0 -0.053 85.8 -55.3 -63.4-177.4 33.8 38.2 19.0 51 51 A P - 0 0 98 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 -0.313 63.0-117.6 -55.7 141.2 31.6 35.3 20.0 52 52 A S > - 0 0 45 -3,-0.1 3,-2.1 1,-0.1 4,-0.4 -0.510 22.8-108.0 -74.7 152.2 29.8 35.9 23.3 53 53 A N G > S+ 0 0 67 1,-0.3 3,-1.5 2,-0.2 7,-0.3 0.856 120.5 63.1 -45.1 -38.3 30.3 33.6 26.3 54 54 A R G 3 S+ 0 0 34 1,-0.2 -1,-0.3 5,-0.1 6,-0.0 0.767 102.2 49.8 -62.0 -23.0 26.8 32.3 25.7 55 55 A D G < S+ 0 0 129 -3,-2.1 2,-0.7 1,-0.1 -1,-0.2 0.391 93.2 81.0 -96.5 6.0 28.0 30.9 22.3 56 56 A L <> - 0 0 67 -3,-1.5 4,-3.0 -4,-0.4 3,-0.3 -0.865 64.3-164.9-116.7 92.4 31.1 29.2 23.7 57 57 A K H > S+ 0 0 150 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.839 83.3 50.2 -55.6 -44.9 29.9 25.9 25.1 58 58 A V H > S+ 0 0 124 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.944 116.7 41.9 -61.3 -43.0 33.0 24.9 27.2 59 59 A K H > S+ 0 0 104 -3,-0.3 4,-2.7 1,-0.2 -2,-0.2 0.915 113.0 52.9 -69.0 -43.1 33.1 28.3 28.9 60 60 A L H X S+ 0 0 27 -4,-3.0 4,-2.5 -7,-0.3 -1,-0.2 0.899 102.6 59.1 -59.9 -38.3 29.3 28.5 29.3 61 61 A D H X S+ 0 0 73 -4,-2.6 4,-1.2 -5,-0.2 -1,-0.2 0.941 111.7 41.7 -55.0 -44.1 29.4 25.0 31.0 62 62 A Y H X S+ 0 0 128 -4,-1.5 4,-3.1 1,-0.2 3,-0.4 0.930 110.4 54.3 -68.4 -43.2 31.7 26.5 33.6 63 63 A L H X S+ 0 0 21 -4,-2.7 4,-3.4 1,-0.3 -1,-0.2 0.893 103.4 58.0 -64.6 -35.8 29.9 29.9 34.0 64 64 A K H X S+ 0 0 88 -4,-2.5 4,-1.9 1,-0.2 -1,-0.3 0.891 109.1 45.6 -58.3 -39.7 26.7 27.9 34.8 65 65 A V H X S+ 0 0 68 -4,-1.2 4,-2.8 -3,-0.4 -2,-0.2 0.917 112.2 50.9 -65.8 -46.4 28.5 26.3 37.7 66 66 A D H X S+ 0 0 26 -4,-3.1 4,-2.4 1,-0.2 5,-0.2 0.964 109.8 50.3 -54.9 -46.1 30.0 29.7 38.8 67 67 A L H X S+ 0 0 2 -4,-3.4 4,-2.4 1,-0.2 -1,-0.2 0.903 110.3 49.5 -61.8 -43.3 26.4 31.2 38.7 68 68 A Q H X S+ 0 0 95 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.883 107.5 56.5 -63.3 -38.0 25.0 28.3 40.9 69 69 A R H X S+ 0 0 143 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.948 111.2 40.8 -55.6 -47.6 27.9 28.8 43.3 70 70 A W H X S+ 0 0 50 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.883 111.6 56.2 -70.6 -37.6 27.0 32.4 43.9 71 71 A A H X>S+ 0 0 2 -4,-2.4 5,-2.2 -5,-0.2 4,-0.7 0.905 109.6 47.5 -57.8 -43.5 23.2 31.7 43.9 72 72 A Q H ><5S+ 0 0 58 -4,-2.3 3,-0.8 1,-0.2 -2,-0.2 0.922 110.3 51.8 -65.7 -41.1 23.9 29.2 46.7 73 73 A L H 3<5S+ 0 0 135 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.880 115.3 41.7 -59.1 -38.0 26.1 31.7 48.6 74 74 A Y H 3<5S- 0 0 57 -4,-2.7 -1,-0.3 2,-0.1 -2,-0.2 0.509 109.6-123.1 -89.4 -5.4 23.3 34.3 48.3 75 75 A G T <<5S+ 0 0 69 -3,-0.8 -3,-0.2 -4,-0.7 -4,-0.1 0.836 70.2 119.8 62.2 42.0 20.5 31.8 49.1 76 76 A I < - 0 0 48 -5,-2.2 -1,-0.2 -6,-0.1 2,-0.1 -0.905 64.7-110.6-128.5 153.0 18.5 32.4 45.9 77 77 A P - 0 0 83 0, 0.0 2,-0.3 0, 0.0 39,-0.1 -0.483 25.7-165.3 -73.1 154.4 17.4 30.2 42.9 78 78 A L + 0 0 7 -2,-0.1 2,-0.4 38,-0.1 37,-0.2 -0.907 12.5 171.0-143.5 116.2 19.0 30.8 39.5 79 79 A V - 0 0 67 35,-3.1 38,-0.4 -2,-0.3 37,-0.1 -0.995 31.9-122.4-131.8 125.0 17.3 29.3 36.5 80 80 A F - 0 0 50 -2,-0.4 34,-0.1 36,-0.1 39,-0.1 -0.507 25.4-136.7 -65.9 130.2 18.3 30.0 32.8 81 81 A P - 0 0 11 0, 0.0 37,-0.2 0, 0.0 38,-0.1 -0.269 27.0-103.8 -77.2 173.1 15.5 31.4 30.7 82 82 A A S S+ 0 0 96 35,-0.4 2,-0.3 -2,-0.1 36,-0.1 0.715 96.2 7.0 -76.3 -22.0 14.9 30.1 27.2 83 83 A N - 0 0 38 2,-0.0 38,-0.1 0, 0.0 -1,-0.0 -0.937 62.5-124.3-150.0 176.3 16.5 33.2 25.5 84 84 A Y + 0 0 88 -2,-0.3 2,-2.0 35,-0.1 -74,-0.1 -0.083 56.8 137.6-113.7 31.5 18.3 36.4 26.2 85 85 A N + 0 0 92 1,-0.2 3,-0.4 -76,-0.1 4,-0.3 -0.426 15.9 150.2 -85.4 78.3 15.8 38.7 24.4 86 86 A S > + 0 0 9 -2,-2.0 4,-2.5 1,-0.2 -77,-0.3 0.386 33.6 101.8 -95.5 2.1 15.8 41.5 27.1 87 87 A R H > S+ 0 0 124 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.900 82.0 47.2 -58.7 -46.1 15.1 44.6 25.0 88 88 A R H > S+ 0 0 37 -3,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.951 116.2 43.3 -64.3 -47.8 11.4 44.9 25.9 89 89 A M H > S+ 0 0 17 -4,-0.3 4,-1.1 31,-0.3 -1,-0.2 0.847 112.2 54.0 -69.1 -33.0 11.9 44.5 29.6 90 90 A N H >< S+ 0 0 0 -4,-2.5 3,-0.8 1,-0.2 4,-0.4 0.959 111.2 45.6 -60.5 -53.0 15.0 46.8 29.6 91 91 A I H >< S+ 0 0 6 -4,-2.5 3,-1.8 1,-0.2 -2,-0.2 0.885 105.5 62.4 -52.6 -41.1 12.8 49.5 27.9 92 92 A G H >< S+ 0 0 0 -4,-2.2 3,-2.3 1,-0.3 4,-0.4 0.787 86.7 73.2 -64.4 -27.0 10.0 48.8 30.4 93 93 A F G X< S+ 0 0 14 -4,-1.1 3,-1.9 -3,-0.8 -1,-0.3 0.867 86.5 64.7 -52.5 -38.5 12.3 50.0 33.3 94 94 A Y G < S+ 0 0 24 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.425 88.0 69.2 -73.7 1.4 11.9 53.6 32.0 95 95 A Y G < S+ 0 0 66 -3,-2.3 -1,-0.3 -4,-0.1 -2,-0.2 0.669 79.7 100.5 -78.1 -22.1 8.1 53.4 32.9 96 96 A S < - 0 0 18 -3,-1.9 3,-0.1 -4,-0.4 6,-0.1 -0.283 53.2-170.7 -72.0 145.6 9.1 53.4 36.6 97 97 A G + 0 0 70 1,-0.2 -1,-0.1 0, 0.0 5,-0.0 0.729 54.7 29.9 -97.2 -90.5 8.8 56.6 38.5 98 98 A A S > S- 0 0 67 1,-0.1 4,-3.1 4,-0.1 3,-0.4 -0.191 83.8-101.3 -75.8 161.9 10.3 56.8 42.1 99 99 A E H > S+ 0 0 54 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.817 122.5 51.4 -42.2 -47.8 13.2 55.0 43.6 100 100 A A H > S+ 0 0 81 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.900 113.8 43.3 -67.4 -38.4 11.0 52.5 45.3 101 101 A Q H > S+ 0 0 72 -3,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.849 113.3 51.7 -77.1 -34.1 9.0 51.7 42.1 102 102 A A H X S+ 0 0 8 -4,-3.1 4,-2.8 2,-0.2 -2,-0.2 0.939 113.1 45.5 -65.9 -44.0 12.2 51.5 40.0 103 103 A A H X S+ 0 0 19 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.878 111.8 51.5 -65.1 -38.3 13.7 49.1 42.5 104 104 A A H X S+ 0 0 27 -4,-1.9 4,-2.6 -5,-0.2 -1,-0.2 0.914 111.1 48.5 -67.9 -38.6 10.5 47.1 42.7 105 105 A Y H X S+ 0 0 4 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.961 112.6 47.0 -61.3 -54.1 10.4 46.8 38.9 106 106 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.914 114.9 46.7 -59.8 -40.0 14.0 45.7 38.7 107 107 A N H X S+ 0 0 70 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.917 113.6 47.4 -70.2 -41.2 13.6 43.2 41.4 108 108 A V H X S+ 0 0 34 -4,-2.6 4,-2.2 -5,-0.2 -2,-0.2 0.949 115.3 44.7 -64.1 -39.5 10.4 41.7 40.0 109 109 A V H X S+ 0 0 6 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.947 114.7 48.2 -75.8 -47.1 11.7 41.4 36.5 110 110 A F H X>S+ 0 0 1 -4,-2.5 4,-2.3 -5,-0.3 5,-1.1 0.893 112.7 48.6 -56.8 -42.4 15.1 39.9 37.6 111 111 A N H <>S+ 0 0 27 -4,-2.1 5,-1.4 -5,-0.2 4,-0.4 0.883 114.1 46.7 -65.8 -36.4 13.3 37.4 39.8 112 112 A A H <5S+ 0 0 9 -4,-2.2 6,-2.6 3,-0.2 4,-0.5 0.955 120.7 36.0 -66.3 -48.1 11.0 36.4 37.0 113 113 A V H <5S+ 0 0 1 -4,-2.7 4,-0.2 4,-0.2 -2,-0.2 0.956 137.3 15.1 -76.1 -52.5 13.6 36.1 34.3 114 114 A W T <5S+ 0 0 0 -4,-2.3 -35,-3.1 -5,-0.3 -3,-0.2 0.682 128.1 50.4-100.8 -20.5 16.6 34.6 36.3 115 115 A G T - 0 0 22 -2,-0.3 3,-1.9 1,-0.2 6,-0.1 -0.312 23.3-137.0 -56.4 130.9 11.7 34.1 28.9 120 120 A P T 3 S+ 0 0 10 0, 0.0 -31,-0.3 0, 0.0 -1,-0.2 0.709 103.2 51.0 -69.9 -15.8 12.2 37.9 29.0 121 121 A D T 3 S+ 0 0 74 -33,-0.1 -2,-0.1 4,-0.1 -35,-0.1 0.313 74.0 140.4 -97.4 10.1 10.3 38.2 25.7 122 122 A L X - 0 0 68 -3,-1.9 3,-1.6 1,-0.2 -4,-0.0 -0.256 56.7-132.6 -50.4 131.9 7.3 36.2 26.9 123 123 A E T 3 S+ 0 0 181 1,-0.3 4,-0.3 2,-0.1 -1,-0.2 0.841 103.0 46.4 -67.4 -26.3 4.3 38.2 25.5 124 124 A S T 3> S+ 0 0 59 1,-0.2 4,-2.5 2,-0.1 -1,-0.3 0.396 84.8 94.0 -92.1 -1.3 2.4 38.1 28.8 125 125 A L H <> S+ 0 0 12 -3,-1.6 4,-3.1 1,-0.2 5,-0.3 0.936 81.1 54.8 -64.5 -40.6 5.4 39.2 31.0 126 126 A P H > S+ 0 0 29 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.932 111.9 45.7 -54.5 -44.0 4.5 42.9 30.8 127 127 A A H > S+ 0 0 33 -4,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.907 112.1 50.1 -66.1 -41.7 1.0 42.1 32.1 128 128 A L H X S+ 0 0 101 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.922 114.2 45.0 -60.1 -44.2 2.4 39.8 34.8 129 129 A V H X S+ 0 0 5 -4,-3.1 4,-2.0 2,-0.2 6,-0.2 0.940 110.5 54.9 -65.8 -41.9 4.8 42.5 36.0 130 130 A S H X>S+ 0 0 1 -4,-2.8 5,-2.3 -5,-0.3 4,-0.6 0.891 107.2 50.6 -55.6 -47.8 2.1 45.2 35.8 131 131 A E H ><5S+ 0 0 58 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.927 110.0 49.9 -56.4 -46.5 -0.1 43.1 38.1 132 132 A K H 3<5S+ 0 0 156 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.885 117.1 39.4 -60.7 -37.9 2.7 42.7 40.6 133 133 A L H 3<5S- 0 0 21 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.373 111.0-114.8 -94.2 -2.2 3.5 46.4 40.7 134 134 A G T <<5 + 0 0 68 -3,-0.9 -3,-0.2 -4,-0.6 2,-0.1 0.774 65.2 150.0 66.3 29.4 -0.1 47.7 40.6 135 135 A W < - 0 0 41 -5,-2.3 2,-0.8 -6,-0.2 -1,-0.2 -0.455 58.9 -98.1 -86.8 164.3 0.5 49.3 37.2 136 136 A D > - 0 0 101 1,-0.2 4,-2.9 -2,-0.1 5,-0.2 -0.751 33.8-154.0 -84.0 105.9 -2.0 49.9 34.4 137 137 A R H > S+ 0 0 125 -2,-0.8 4,-2.7 1,-0.2 5,-0.2 0.895 91.2 46.4 -53.4 -46.1 -1.3 47.0 32.1 138 138 A S H > S+ 0 0 42 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.938 112.1 48.6 -68.3 -43.9 -2.5 48.7 29.0 139 139 A A H > S+ 0 0 38 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.933 113.6 50.6 -54.7 -45.9 -0.6 52.0 29.7 140 140 A F H X S+ 0 0 3 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.944 111.2 46.0 -60.0 -50.0 2.6 49.9 30.4 141 141 A E H X S+ 0 0 68 -4,-2.7 4,-1.0 -5,-0.2 -1,-0.2 0.877 112.1 51.5 -63.9 -34.1 2.3 47.9 27.2 142 142 A H H >X S+ 0 0 134 -4,-2.3 4,-0.6 -5,-0.2 3,-0.6 0.927 109.0 50.9 -65.9 -43.4 1.6 51.1 25.2 143 143 A F H >< S+ 0 0 28 -4,-2.9 3,-2.0 1,-0.2 6,-0.4 0.937 102.6 61.8 -57.0 -45.9 4.7 52.7 26.7 144 144 A L H 3< S+ 0 0 32 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.845 109.9 39.4 -53.9 -34.4 6.8 49.6 25.8 145 145 A S H << S+ 0 0 67 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.534 93.6 116.2 -94.3 -3.3 6.1 50.2 22.1 146 146 A S S+ 0 0 132 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.926 109.2 57.0 -61.5 -42.8 9.1 56.0 20.3 148 148 A A H > S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.807 102.7 53.8 -56.7 -41.3 9.8 57.9 23.6 149 149 A A H > S+ 0 0 0 -6,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.919 110.5 45.7 -61.1 -46.6 10.5 54.6 25.5 150 150 A T H X S+ 0 0 43 -4,-1.6 4,-3.0 1,-0.2 -2,-0.2 0.926 111.8 53.1 -66.9 -37.1 13.1 53.5 23.0 151 151 A E H X S+ 0 0 111 -4,-2.5 4,-3.0 2,-0.2 -2,-0.2 0.921 107.7 49.8 -60.3 -41.8 14.6 57.0 23.0 152 152 A R H X S+ 0 0 111 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.923 112.8 47.9 -64.0 -44.2 15.0 57.0 26.8 153 153 A Y H X S+ 0 0 2 -4,-2.2 4,-2.3 2,-0.2 -115,-0.3 0.938 112.4 48.3 -59.1 -50.4 16.7 53.5 26.6 154 154 A D H X S+ 0 0 81 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.901 110.7 52.8 -57.0 -44.8 19.0 54.7 23.8 155 155 A E H X S+ 0 0 112 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.912 111.0 45.2 -55.9 -50.5 19.9 57.9 25.8 156 156 A Q H X S+ 0 0 56 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.849 112.2 50.5 -67.6 -37.7 20.8 55.9 28.9 157 157 A T H X S+ 0 0 12 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.929 111.5 50.1 -67.0 -41.2 22.9 53.3 27.0 158 158 A H H X S+ 0 0 107 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.918 109.3 50.3 -58.5 -47.6 24.7 56.3 25.3 159 159 A A H X S+ 0 0 36 -4,-2.4 4,-1.2 1,-0.2 -1,-0.2 0.868 109.8 52.1 -58.1 -42.3 25.4 57.9 28.7 160 160 A A H <>S+ 0 0 1 -4,-2.3 5,-2.4 2,-0.2 3,-0.3 0.909 108.6 49.2 -58.9 -48.1 26.8 54.6 30.0 161 161 A I H ><5S+ 0 0 55 -4,-2.3 3,-2.1 1,-0.2 -2,-0.2 0.943 109.0 53.6 -60.1 -41.6 29.2 54.3 26.9 162 162 A E H 3<5S+ 0 0 136 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.821 105.5 54.2 -60.1 -29.2 30.3 58.0 27.6 163 163 A R T 3<5S- 0 0 82 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.366 122.8-108.7 -88.8 4.9 31.0 56.9 31.2 164 164 A K T < 5 + 0 0 168 -3,-2.1 2,-0.5 1,-0.3 -3,-0.2 0.711 61.8 159.3 73.2 25.0 33.3 54.1 29.8 165 165 A V < + 0 0 5 -5,-2.4 -1,-0.3 1,-0.1 -2,-0.1 -0.649 9.8 168.8 -72.8 129.2 30.9 51.3 30.8 166 166 A F + 0 0 69 -2,-0.5 2,-0.3 1,-0.1 -1,-0.1 0.479 59.3 2.1-120.2 -7.6 31.8 48.3 28.7 167 167 A G S S- 0 0 6 -125,-0.1 -1,-0.1 -124,-0.0 -161,-0.1 -0.879 81.4 -59.6-162.6-179.7 29.7 45.5 30.4 168 168 A V S S+ 0 0 11 -2,-0.3 -161,-0.2 1,-0.2 -155,-0.1 -0.958 94.5 34.0-135.3 156.1 27.3 44.7 33.2 169 169 A P S S+ 0 0 1 0, 0.0 11,-2.7 0, 0.0 2,-0.4 0.630 75.7 166.2 -75.3 137.3 26.7 44.7 36.1 170 170 A T E -BC 6 179A 0 -164,-1.9 -164,-3.3 9,-0.2 2,-0.4 -0.985 14.2-169.5-124.5 138.6 28.7 47.9 36.6 171 171 A M E -BC 5 178A 0 7,-2.6 7,-2.5 -2,-0.4 2,-0.4 -0.982 3.4-162.9-128.0 133.8 28.6 50.0 39.8 172 172 A F E +BC 4 177A 15 -168,-2.1 -168,-2.1 -2,-0.4 2,-0.4 -0.976 10.2 178.0-116.2 144.4 30.0 53.5 40.3 173 173 A L E > S- C 0 176A 13 3,-2.5 3,-2.7 -2,-0.4 2,-0.1 -0.977 72.6 -44.9-137.5 116.8 30.6 55.2 43.7 174 174 A G T 3 S- 0 0 57 -172,-0.5 0, 0.0 -2,-0.4 0, 0.0 -0.379 124.7 -22.5 57.4-126.2 32.1 58.6 43.3 175 175 A D T 3 S+ 0 0 175 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.283 117.6 98.9 -98.5 8.5 34.9 58.3 40.6 176 176 A E E < -C 173 0A 104 -3,-2.7 -3,-2.5 11,-0.0 2,-0.4 -0.855 51.1-170.2-102.7 137.8 35.4 54.5 41.2 177 177 A M E -C 172 0A 61 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.945 2.4-172.7-125.5 140.9 33.8 52.0 38.9 178 178 A W E -C 171 0A 25 -7,-2.5 -7,-2.6 -2,-0.4 2,-0.5 -0.989 9.8-153.4-131.8 141.5 33.6 48.2 39.4 179 179 A W E +C 170 0A 129 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.968 56.5 36.5-115.6 123.9 32.4 45.6 37.0 180 180 A G S > S- 0 0 8 -11,-2.7 3,-1.6 -2,-0.5 4,-0.2 0.053 75.5-107.3 119.5 140.2 31.0 42.3 38.2 181 181 A N G > S+ 0 0 2 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.847 119.9 65.5 -59.0 -32.8 28.9 40.9 41.1 182 182 A D G 3 S+ 0 0 67 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.275 97.0 55.4 -74.8 8.9 32.3 39.5 42.2 183 183 A R G X> S+ 0 0 101 -3,-1.6 4,-1.4 2,-0.1 3,-1.0 0.334 74.6 97.3-116.1 -0.7 33.5 43.1 42.8 184 184 A L H <> S+ 0 0 0 -3,-1.6 4,-3.1 1,-0.3 5,-0.2 0.870 75.0 66.0 -59.0 -27.3 30.7 44.2 45.2 185 185 A F H 3> S+ 0 0 120 -4,-0.3 4,-2.2 1,-0.3 -1,-0.3 0.878 101.7 49.4 -61.5 -32.6 33.1 43.4 48.1 186 186 A M H <> S+ 0 0 78 -3,-1.0 4,-2.1 2,-0.2 -1,-0.3 0.871 110.5 48.4 -73.3 -36.5 35.2 46.3 46.9 187 187 A L H X S+ 0 0 8 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.935 110.6 52.4 -65.5 -40.2 32.2 48.6 46.6 188 188 A E H X S+ 0 0 66 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.901 109.2 49.1 -64.2 -41.1 31.2 47.5 50.2 189 189 A S H X S+ 0 0 47 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.928 110.5 50.1 -63.3 -43.2 34.6 48.3 51.5 190 190 A A H X S+ 0 0 23 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.900 110.7 51.0 -59.2 -40.7 34.5 51.8 49.8 191 191 A M H X S+ 0 0 13 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.925 108.0 51.2 -64.2 -45.7 31.1 52.3 51.4 192 192 A G H X S+ 0 0 25 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.903 109.2 52.3 -58.6 -44.0 32.4 51.4 54.9 193 193 A R H X S+ 0 0 15 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.913 110.4 46.4 -57.6 -46.7 35.3 53.9 54.5 194 194 A L H X S+ 0 0 66 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.901 111.2 52.6 -68.6 -40.4 33.0 56.7 53.6 195 195 A C H X S+ 0 0 51 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.918 111.1 47.7 -56.3 -46.1 30.6 55.8 56.5 196 196 A R H <>S+ 0 0 115 -4,-2.6 5,-2.5 2,-0.2 6,-1.0 0.914 111.8 48.5 -65.5 -42.3 33.6 55.9 58.9 197 197 A Q H ><5S+ 0 0 77 -4,-2.4 3,-1.6 1,-0.2 -1,-0.2 0.938 111.3 50.2 -65.2 -42.5 34.9 59.3 57.6 198 198 A N H 3<5S+ 0 0 139 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.711 110.6 50.2 -67.3 -19.6 31.4 60.8 57.8 199 199 A A T 3<5S- 0 0 60 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.361 114.7-119.4 -90.6 -1.8 31.2 59.5 61.4 200 200 A D T < 5S+ 0 0 143 -3,-1.6 -3,-0.2 -4,-0.3 -2,-0.1 0.808 83.2 118.8 61.5 33.2 34.6 61.1 62.2 201 201 A L S