==== 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 2IMD . 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) . 10643.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 154 75.9 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 . 9 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 47.8 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 1 1 2 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 X 0 0 87 0, 0.0 30,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 125.7 25.2 57.8 49.8 2 2 A I E -a 31 0A 79 28,-0.2 172,-0.5 30,-0.1 2,-0.4 -0.933 360.0-174.9-115.1 124.9 24.6 57.2 46.1 3 3 A V E -a 32 0A 4 28,-2.5 30,-3.1 -2,-0.5 2,-0.6 -0.971 19.0-142.4-113.4 132.3 25.7 54.2 43.9 4 4 A D E -aB 33 172A 10 168,-1.9 168,-2.1 -2,-0.4 2,-0.5 -0.842 19.4-162.6 -92.0 126.0 25.0 54.2 40.2 5 5 A F E -aB 34 171A 0 28,-3.2 30,-1.9 -2,-0.6 2,-0.5 -0.947 7.0-167.1-118.2 123.3 24.1 50.7 39.0 6 6 A Y E +aB 35 170A 13 164,-3.3 164,-1.9 -2,-0.5 2,-0.3 -0.946 22.9 152.0-111.5 124.0 24.2 49.7 35.3 7 7 A F E -a 36 0A 0 28,-2.4 30,-2.6 -2,-0.5 2,-0.3 -0.929 35.5-148.8-146.3 166.1 22.6 46.5 34.3 8 8 A D > - 0 0 0 -2,-0.3 3,-2.3 28,-0.2 6,-0.2 -0.985 27.1-130.4-134.2 130.8 20.9 44.6 31.4 9 9 A F T 3 S+ 0 0 2 -2,-0.3 76,-0.1 1,-0.3 6,-0.1 0.628 104.3 68.8 -61.6 -14.6 18.2 42.0 32.3 10 10 A L T 3 S+ 0 0 22 74,-0.1 -1,-0.3 1,-0.1 75,-0.0 0.567 82.9 92.4 -72.2 -7.5 19.9 39.4 30.0 11 11 A S <> - 0 0 8 -3,-2.3 4,-1.5 1,-0.2 3,-0.3 -0.766 54.4-169.4-101.1 118.4 22.8 39.3 32.5 12 12 A P H > S+ 0 0 17 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.834 92.9 57.8 -73.7 -26.4 22.8 36.6 35.2 13 13 A F H > S+ 0 0 51 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.851 105.5 51.6 -71.9 -29.0 25.8 38.3 36.9 14 14 A S H > S+ 0 0 0 -3,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.820 104.5 56.4 -66.3 -34.8 23.6 41.5 37.1 15 15 A Y H X S+ 0 0 17 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.936 110.2 45.0 -60.0 -48.9 20.8 39.4 38.7 16 16 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.929 113.6 48.8 -61.7 -46.9 23.3 38.4 41.4 17 17 A A H X S+ 0 0 0 -4,-2.3 4,-3.2 1,-0.2 5,-0.2 0.908 109.7 53.4 -60.8 -38.9 24.6 42.0 41.8 18 18 A N H X S+ 0 0 5 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.899 106.6 51.3 -63.3 -41.5 21.1 43.4 42.0 19 19 A Q H X S+ 0 0 30 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.940 114.4 44.0 -59.2 -46.1 20.2 40.9 44.8 20 20 A R H X S+ 0 0 55 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.924 114.7 48.0 -66.8 -46.0 23.2 42.0 46.8 21 21 A L H X S+ 0 0 0 -4,-3.2 4,-2.3 1,-0.2 -1,-0.2 0.871 108.7 54.7 -58.7 -40.1 22.7 45.7 46.1 22 22 A S H X S+ 0 0 12 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.875 104.8 53.2 -67.9 -37.4 19.1 45.6 47.1 23 23 A K H X S+ 0 0 114 -4,-1.6 4,-2.8 2,-0.2 5,-0.3 0.841 109.2 49.7 -66.4 -33.6 19.9 44.0 50.5 24 24 A L H X S+ 0 0 28 -4,-1.5 4,-2.1 2,-0.2 6,-1.4 0.872 110.2 50.9 -67.1 -38.1 22.3 46.9 51.1 25 25 A A H X S+ 0 0 29 -4,-2.3 4,-1.5 4,-0.2 -2,-0.2 0.963 118.6 36.9 -61.0 -46.9 19.5 49.3 50.1 26 26 A Q H < S+ 0 0 137 -4,-2.7 -2,-0.2 2,-0.2 -3,-0.2 0.890 122.5 41.6 -76.4 -40.1 17.1 47.6 52.6 27 27 A D H < S+ 0 0 92 -4,-2.8 -3,-0.2 -5,-0.2 -1,-0.2 0.858 134.9 14.4 -75.3 -38.7 19.5 46.8 55.4 28 28 A Y H < S- 0 0 172 -4,-2.1 -2,-0.2 -5,-0.3 -3,-0.2 0.337 97.2-116.1-125.3 3.9 21.5 50.1 55.4 29 29 A G < + 0 0 56 -4,-1.5 -4,-0.2 -5,-0.3 -3,-0.1 0.682 48.3 170.8 64.9 20.9 19.5 52.6 53.3 30 30 A L - 0 0 43 -6,-1.4 2,-0.6 -9,-0.1 -1,-0.2 -0.409 33.8-124.4 -57.3 137.1 22.1 53.0 50.5 31 31 A T E -a 2 0A 78 -30,-2.4 -28,-2.5 -2,-0.1 2,-0.4 -0.808 25.1-161.6 -89.7 121.9 20.6 54.9 47.6 32 32 A I E -a 3 0A 17 -2,-0.6 2,-0.7 -30,-0.2 -28,-0.2 -0.843 9.0-156.8-104.5 131.3 20.8 53.1 44.2 33 33 A R E -a 4 0A 126 -30,-3.1 -28,-3.2 -2,-0.4 2,-0.3 -0.937 23.3-147.1-104.1 112.8 20.5 55.0 41.0 34 34 A Y E -a 5 0A 21 -2,-0.7 2,-0.4 -30,-0.2 -28,-0.2 -0.575 19.1-177.1 -88.9 142.4 19.4 52.4 38.4 35 35 A N E -a 6 0A 10 -30,-1.9 -28,-2.4 -2,-0.3 2,-0.5 -0.918 10.5-161.1-139.6 103.6 20.3 52.4 34.8 36 36 A A E +a 7 0A 0 -2,-0.4 2,-0.3 -30,-0.2 -28,-0.2 -0.780 28.6 170.3 -82.7 125.8 18.9 49.7 32.4 37 37 A I - 0 0 9 -30,-2.6 2,-1.0 -2,-0.5 3,-0.1 -0.894 41.1 -99.4-136.6 165.6 21.2 49.7 29.3 38 38 A D > - 0 0 54 -2,-0.3 4,-2.5 115,-0.3 3,-0.2 -0.731 25.4-168.4 -89.4 101.2 21.9 47.7 26.1 39 39 A L H > S+ 0 0 36 -2,-1.0 4,-2.6 1,-0.2 5,-0.2 0.895 87.6 57.5 -56.1 -37.9 24.9 45.4 26.7 40 40 A A H > S+ 0 0 57 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.926 109.0 45.0 -61.0 -42.0 25.1 44.6 23.0 41 41 A R H > S+ 0 0 24 -3,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.897 111.4 51.8 -66.6 -40.2 25.4 48.3 22.1 42 42 A V H X S+ 0 0 8 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.899 111.6 47.2 -66.8 -38.4 28.0 48.9 24.8 43 43 A K H X>S+ 0 0 37 -4,-2.6 5,-3.0 -5,-0.2 4,-0.7 0.923 111.4 50.4 -63.8 -45.0 30.2 46.0 23.6 44 44 A I H ><5S+ 0 0 124 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.909 105.5 58.8 -60.6 -41.6 29.9 47.1 20.0 45 45 A A H 3<5S+ 0 0 55 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.850 110.0 41.0 -59.4 -37.9 31.0 50.6 21.0 46 46 A I H 3<5S- 0 0 106 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.455 120.4-105.7 -92.6 2.1 34.3 49.4 22.5 47 47 A G T <<5 + 0 0 63 -3,-1.1 2,-1.8 -4,-0.7 -3,-0.2 0.660 68.9 148.3 89.1 18.5 34.9 47.0 19.7 48 48 A N < + 0 0 76 -5,-3.0 -1,-0.2 1,-0.2 -2,-0.1 -0.616 15.0 141.2 -87.3 83.4 34.1 43.9 21.6 49 49 A V + 0 0 58 -2,-1.8 -1,-0.2 -3,-0.1 3,-0.1 0.363 25.7 109.1-111.7 1.8 32.8 42.0 18.7 50 50 A G S S- 0 0 43 -3,-0.2 -3,-0.0 1,-0.2 -2,-0.0 -0.060 86.0 -58.8 -63.7-179.7 34.0 38.4 19.2 51 51 A P - 0 0 119 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.323 62.1-116.9 -55.3 142.3 31.7 35.5 20.1 52 52 A S > - 0 0 33 -3,-0.1 3,-1.8 1,-0.1 4,-0.4 -0.462 23.5-108.2 -78.5 156.6 29.9 36.1 23.4 53 53 A N G > S+ 0 0 77 1,-0.3 3,-1.6 2,-0.2 7,-0.3 0.883 119.9 64.8 -53.7 -34.6 30.5 33.8 26.4 54 54 A R G 3 S+ 0 0 97 1,-0.3 -1,-0.3 5,-0.1 6,-0.0 0.777 101.5 49.7 -56.5 -25.9 26.9 32.5 25.8 55 55 A D G < S+ 0 0 112 -3,-1.8 2,-0.7 1,-0.1 -1,-0.3 0.430 92.1 81.6 -98.7 4.6 28.1 31.1 22.5 56 56 A L X> - 0 0 30 -3,-1.6 4,-3.2 -4,-0.4 3,-0.5 -0.846 63.9-165.2-113.5 92.7 31.2 29.3 23.8 57 57 A K H 3> S+ 0 0 147 -2,-0.7 4,-2.6 1,-0.3 5,-0.2 0.825 83.4 49.8 -52.6 -46.8 30.0 26.0 25.2 58 58 A V H 3> S+ 0 0 122 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.925 116.7 41.3 -63.0 -40.0 33.0 25.0 27.2 59 59 A K H <> S+ 0 0 110 -3,-0.5 4,-2.8 1,-0.2 -2,-0.2 0.906 113.3 53.7 -75.2 -41.5 33.2 28.4 28.9 60 60 A L H X S+ 0 0 27 -4,-3.2 4,-2.5 -7,-0.3 5,-0.2 0.892 102.2 59.0 -57.1 -38.8 29.4 28.6 29.4 61 61 A D H X S+ 0 0 70 -4,-2.6 4,-1.2 -5,-0.2 -1,-0.2 0.916 110.6 42.8 -57.3 -42.0 29.4 25.2 31.1 62 62 A Y H X S+ 0 0 129 -4,-1.2 4,-3.0 2,-0.2 -2,-0.2 0.930 110.6 54.4 -69.0 -46.0 31.8 26.7 33.7 63 63 A L H X S+ 0 0 20 -4,-2.8 4,-3.3 1,-0.2 -2,-0.2 0.890 103.6 56.8 -57.6 -37.2 29.9 30.0 34.1 64 64 A K H X S+ 0 0 86 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.915 110.1 45.9 -60.1 -39.1 26.7 28.0 34.9 65 65 A V H X S+ 0 0 66 -4,-1.2 4,-2.5 -5,-0.2 -2,-0.2 0.947 112.1 49.6 -68.8 -45.0 28.6 26.4 37.7 66 66 A D H X S+ 0 0 26 -4,-3.0 4,-2.4 1,-0.2 5,-0.2 0.962 110.4 51.4 -55.8 -48.1 30.1 29.7 38.9 67 67 A L H X S+ 0 0 2 -4,-3.3 4,-2.5 1,-0.2 -1,-0.2 0.917 109.8 49.1 -58.2 -44.8 26.5 31.2 38.8 68 68 A Q H X S+ 0 0 96 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.881 108.0 55.3 -61.5 -38.7 25.1 28.3 40.9 69 69 A R H X S+ 0 0 149 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.954 111.5 42.6 -60.3 -46.9 27.9 28.8 43.4 70 70 A W H X S+ 0 0 53 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.899 111.0 54.9 -64.3 -40.8 27.1 32.4 43.9 71 71 A A H X>S+ 0 0 2 -4,-2.5 5,-2.4 -5,-0.2 4,-0.8 0.887 109.7 48.9 -59.3 -38.8 23.3 31.8 44.0 72 72 A Q H ><5S+ 0 0 58 -4,-2.5 3,-0.7 2,-0.2 -2,-0.2 0.934 109.8 50.9 -68.3 -40.1 24.0 29.3 46.8 73 73 A L H 3<5S+ 0 0 136 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.907 115.5 42.2 -59.9 -39.2 26.1 31.8 48.7 74 74 A Y H 3<5S- 0 0 54 -4,-2.7 -1,-0.3 2,-0.1 -2,-0.2 0.517 109.4-123.8 -86.6 -8.7 23.3 34.4 48.4 75 75 A G T <<5S+ 0 0 68 -4,-0.8 -3,-0.2 -3,-0.7 -4,-0.1 0.854 70.7 118.0 68.7 38.9 20.5 31.8 49.2 76 76 A I < - 0 0 49 -5,-2.4 -1,-0.2 -6,-0.1 -2,-0.1 -0.925 65.3-111.1-131.7 155.1 18.5 32.5 46.0 77 77 A P - 0 0 81 0, 0.0 2,-0.3 0, 0.0 39,-0.1 -0.456 24.1-163.8 -77.0 160.9 17.5 30.3 43.0 78 78 A L + 0 0 8 -2,-0.1 2,-0.4 37,-0.1 37,-0.2 -0.915 13.3 171.2-147.6 118.9 19.1 30.9 39.6 79 79 A V - 0 0 66 35,-2.7 38,-0.4 -2,-0.3 37,-0.1 -0.995 32.1-122.4-132.7 122.8 17.4 29.4 36.6 80 80 A F - 0 0 53 -2,-0.4 34,-0.1 36,-0.1 39,-0.1 -0.508 25.0-135.9 -68.3 129.5 18.3 30.2 33.0 81 81 A P - 0 0 10 0, 0.0 37,-0.2 0, 0.0 38,-0.1 -0.255 27.2-104.2 -72.3 170.9 15.5 31.6 30.8 82 82 A A S S+ 0 0 95 35,-0.5 2,-0.3 -2,-0.0 36,-0.1 0.695 95.7 7.4 -75.5 -20.6 15.0 30.2 27.3 83 83 A N - 0 0 36 2,-0.0 38,-0.0 0, 0.0 -1,-0.0 -0.942 62.9-123.4-151.2 177.5 16.5 33.3 25.6 84 84 A Y + 0 0 47 -2,-0.3 2,-1.9 35,-0.1 -74,-0.1 -0.079 57.0 136.3-115.9 30.4 18.4 36.6 26.2 85 85 A N + 0 0 86 1,-0.2 3,-0.4 -76,-0.1 4,-0.3 -0.457 16.1 151.0 -87.2 80.5 15.9 38.9 24.5 86 86 A S > + 0 0 8 -2,-1.9 4,-2.6 1,-0.2 -77,-0.3 0.347 33.5 103.1 -95.5 0.2 15.9 41.6 27.2 87 87 A R H > S+ 0 0 29 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.910 81.5 46.9 -55.3 -50.5 15.1 44.7 25.1 88 88 A R H > S+ 0 0 87 -3,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.919 116.5 43.0 -60.8 -48.2 11.4 45.1 26.0 89 89 A X H > S+ 0 0 13 -4,-0.3 4,-1.0 2,-0.2 -1,-0.2 0.835 112.2 54.8 -69.8 -34.2 12.0 44.7 29.8 90 90 A N H >< S+ 0 0 0 -4,-2.6 3,-0.8 2,-0.2 4,-0.4 0.950 111.5 44.2 -58.3 -50.2 15.0 46.9 29.7 91 91 A I H >< S+ 0 0 20 -4,-2.6 3,-2.1 1,-0.2 -2,-0.2 0.897 105.1 64.3 -58.5 -41.4 12.9 49.6 28.0 92 92 A G H >< S+ 0 0 0 -4,-2.5 3,-2.3 1,-0.3 4,-0.4 0.786 85.3 73.7 -56.0 -27.3 10.1 49.0 30.5 93 93 A F G X< S+ 0 0 13 -4,-1.0 3,-1.8 -3,-0.8 -1,-0.3 0.855 85.4 66.3 -55.8 -32.6 12.4 50.1 33.4 94 94 A Y G < S+ 0 0 54 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.486 87.5 68.0 -74.6 -1.0 11.9 53.7 32.1 95 95 A Y G < S+ 0 0 68 -3,-2.3 -1,-0.3 -4,-0.1 -2,-0.2 0.670 80.4 99.5 -79.8 -21.4 8.2 53.6 33.1 96 96 A S < - 0 0 18 -3,-1.8 3,-0.1 -4,-0.4 6,-0.1 -0.283 57.5-160.9 -72.6 149.8 9.1 53.5 36.8 97 97 A G + 0 0 65 1,-0.3 -1,-0.1 2,-0.0 2,-0.1 0.681 54.1 11.4 -94.9-102.8 9.0 56.7 38.8 98 98 A A S >> S- 0 0 77 1,-0.1 4,-2.7 4,-0.1 3,-1.1 -0.278 86.3 -87.2 -81.0 166.0 10.8 57.1 42.1 99 99 A E H 3> S+ 0 0 48 1,-0.3 4,-3.1 2,-0.2 5,-0.3 0.762 123.0 52.7 -33.7 -53.0 13.4 55.0 43.8 100 100 A A H 3> S+ 0 0 83 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.909 116.1 39.4 -62.3 -41.7 11.1 52.6 45.6 101 101 A Q H <> S+ 0 0 72 -3,-1.1 4,-2.5 2,-0.2 -2,-0.2 0.837 114.7 53.6 -79.3 -32.1 9.1 51.8 42.4 102 102 A A H X S+ 0 0 8 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.947 112.8 44.1 -61.8 -50.2 12.3 51.7 40.2 103 103 A A H X S+ 0 0 20 -4,-3.1 4,-2.8 -5,-0.2 5,-0.2 0.889 112.2 53.0 -61.8 -38.8 13.8 49.2 42.7 104 104 A A H X S+ 0 0 27 -4,-1.9 4,-2.9 -5,-0.3 5,-0.2 0.930 110.4 47.5 -67.7 -42.6 10.6 47.2 42.8 105 105 A Y H X S+ 0 0 4 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.960 112.9 47.7 -57.5 -53.4 10.5 46.9 39.0 106 106 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.920 115.2 46.7 -58.6 -41.9 14.1 45.9 38.8 107 107 A N H X S+ 0 0 71 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.936 113.5 46.9 -66.4 -43.7 13.6 43.3 41.6 108 108 A V H X S+ 0 0 34 -4,-2.9 4,-2.5 -5,-0.2 -2,-0.2 0.943 115.4 45.3 -65.0 -41.4 10.4 41.8 40.2 109 109 A V H X S+ 0 0 7 -4,-2.7 4,-2.7 -5,-0.2 5,-0.3 0.942 114.5 47.2 -70.8 -49.0 11.8 41.5 36.6 110 110 A F H X>S+ 0 0 1 -4,-2.7 4,-2.4 -5,-0.3 5,-1.0 0.912 112.4 50.4 -58.0 -39.1 15.1 40.0 37.7 111 111 A N H X>S+ 0 0 26 -4,-2.6 5,-1.4 -5,-0.2 4,-0.8 0.903 113.3 46.6 -64.9 -42.6 13.4 37.6 40.0 112 112 A A H X5S+ 0 0 9 -4,-2.5 6,-2.5 -5,-0.2 4,-0.6 0.964 120.7 36.0 -59.1 -50.7 11.0 36.5 37.1 113 113 A V H <5S+ 0 0 1 -4,-2.7 4,-0.3 4,-0.2 -2,-0.2 0.958 136.3 16.5 -76.0 -47.2 13.7 36.2 34.5 114 114 A W H <5S+ 0 0 0 -4,-2.4 -35,-2.7 -5,-0.3 -3,-0.2 0.678 127.1 49.9-106.5 -16.6 16.7 34.8 36.5 115 115 A G H < - 0 0 23 -2,-0.3 3,-2.0 1,-0.2 6,-0.1 -0.319 23.2-137.4 -54.0 127.7 11.7 34.2 29.0 120 120 A P T 3 S+ 0 0 9 0, 0.0 -31,-0.2 0, 0.0 -1,-0.2 0.757 103.1 50.4 -67.5 -14.4 12.3 38.0 29.1 121 121 A D T 3 S+ 0 0 54 -33,-0.1 -2,-0.1 4,-0.1 -35,-0.1 0.278 74.6 142.1-101.2 9.4 10.3 38.4 25.8 122 122 A L X - 0 0 65 -3,-2.0 3,-1.9 1,-0.2 -4,-0.0 -0.280 55.5-133.0 -48.4 129.2 7.3 36.4 27.1 123 123 A E T 3 S+ 0 0 149 1,-0.3 4,-0.3 2,-0.1 -1,-0.2 0.836 103.2 46.5 -64.1 -29.5 4.3 38.3 25.6 124 124 A S T 3> S+ 0 0 59 1,-0.2 4,-2.4 2,-0.1 -1,-0.3 0.430 85.4 93.7 -89.8 -0.1 2.4 38.2 28.9 125 125 A L H <> S+ 0 0 13 -3,-1.9 4,-3.1 1,-0.2 5,-0.3 0.922 80.3 55.1 -65.3 -41.4 5.4 39.3 31.0 126 126 A P H > S+ 0 0 11 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.944 111.7 45.4 -54.2 -43.3 4.5 43.1 30.9 127 127 A A H > S+ 0 0 33 -4,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.893 112.4 50.8 -65.7 -41.8 1.0 42.2 32.2 128 128 A L H X S+ 0 0 98 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.923 113.4 44.6 -59.0 -45.4 2.4 39.9 34.9 129 129 A V H X S+ 0 0 6 -4,-3.1 4,-2.2 2,-0.2 6,-0.2 0.914 111.3 54.3 -66.0 -41.1 4.8 42.6 36.1 130 130 A S H X>S+ 0 0 1 -4,-2.7 5,-2.3 -5,-0.3 4,-0.8 0.910 107.1 50.6 -57.8 -47.0 2.1 45.3 36.0 131 131 A E H ><5S+ 0 0 60 -4,-2.3 3,-0.9 1,-0.2 -1,-0.2 0.941 110.6 50.5 -57.1 -47.0 -0.2 43.3 38.2 132 132 A K H 3<5S+ 0 0 144 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.872 116.0 39.9 -57.2 -39.8 2.7 42.8 40.7 133 133 A L H 3<5S- 0 0 18 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.395 111.5-112.3 -94.2 -1.0 3.6 46.5 40.8 134 134 A G T <<5 + 0 0 69 -3,-0.9 -3,-0.2 -4,-0.8 2,-0.1 0.775 67.9 148.8 72.3 26.8 0.0 47.9 40.8 135 135 A W < - 0 0 43 -5,-2.3 2,-0.8 -6,-0.2 -1,-0.2 -0.471 58.5 -99.6 -89.8 161.3 0.5 49.4 37.4 136 136 A D > - 0 0 99 1,-0.2 4,-3.0 -2,-0.1 5,-0.3 -0.733 32.2-154.4 -78.6 104.9 -1.9 50.0 34.5 137 137 A R H > S+ 0 0 123 -2,-0.8 4,-2.7 1,-0.2 5,-0.2 0.916 91.6 44.9 -51.4 -49.1 -1.3 47.1 32.1 138 138 A S H > S+ 0 0 41 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.925 112.8 50.7 -67.6 -41.2 -2.5 48.8 29.1 139 139 A A H > S+ 0 0 37 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.924 113.6 47.5 -57.8 -44.1 -0.6 52.1 29.9 140 140 A F H X S+ 0 0 2 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.937 111.5 48.3 -64.0 -47.8 2.6 50.1 30.5 141 141 A E H X S+ 0 0 66 -4,-2.7 4,-1.1 -5,-0.3 -1,-0.2 0.904 111.8 50.4 -62.7 -38.6 2.3 48.0 27.3 142 142 A H H >X S+ 0 0 135 -4,-2.4 4,-0.7 -5,-0.2 3,-0.6 0.934 109.5 51.4 -64.2 -42.4 1.7 51.2 25.3 143 143 A F H >< S+ 0 0 46 -4,-2.6 3,-1.5 1,-0.2 6,-0.4 0.920 103.2 60.4 -56.6 -41.1 4.8 52.8 26.9 144 144 A L H 3< S+ 0 0 20 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.833 110.5 39.3 -63.4 -30.2 6.9 49.7 25.9 145 145 A S H << S+ 0 0 71 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.535 94.2 114.4 -94.6 -6.2 6.2 50.3 22.2 146 146 A S S+ 0 0 54 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.896 108.7 57.8 -60.1 -39.3 9.2 56.1 20.5 148 148 A A H > S+ 0 0 66 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.834 102.6 54.1 -60.4 -40.8 9.8 58.0 23.7 149 149 A A H > S+ 0 0 2 -6,-0.4 4,-2.0 -3,-0.2 -1,-0.2 0.911 110.5 45.1 -60.6 -45.6 10.6 54.8 25.7 150 150 A T H X S+ 0 0 55 -4,-1.5 4,-3.0 1,-0.2 5,-0.2 0.904 110.9 55.0 -69.6 -36.9 13.2 53.7 23.2 151 151 A E H X S+ 0 0 120 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.923 107.8 48.6 -57.8 -43.9 14.7 57.2 23.1 152 152 A R H X S+ 0 0 16 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.904 112.3 48.1 -65.6 -43.3 15.1 57.1 26.9 153 153 A Y H X S+ 0 0 14 -4,-2.0 4,-2.3 1,-0.2 -115,-0.3 0.922 112.8 48.7 -60.1 -48.0 16.8 53.6 26.8 154 154 A D H X S+ 0 0 90 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.901 109.7 53.5 -58.9 -42.3 19.1 54.8 24.0 155 155 A E H X S+ 0 0 120 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.922 111.3 44.8 -58.9 -44.5 19.9 58.0 26.0 156 156 A Q H X S+ 0 0 57 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.883 111.4 51.5 -73.6 -35.5 20.9 56.0 29.0 157 157 A T H X S+ 0 0 13 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.934 111.6 48.7 -65.2 -42.4 23.0 53.5 27.1 158 158 A H H X S+ 0 0 108 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.917 108.9 52.1 -60.4 -43.3 24.8 56.3 25.4 159 159 A A H X S+ 0 0 33 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.902 109.7 51.5 -62.4 -38.0 25.5 58.1 28.8 160 160 A A H <>S+ 0 0 1 -4,-2.4 5,-2.5 2,-0.2 3,-0.3 0.908 107.5 49.9 -62.8 -44.6 26.9 54.8 30.1 161 161 A I H ><5S+ 0 0 57 -4,-2.1 3,-2.0 1,-0.2 -2,-0.2 0.936 108.7 54.0 -61.9 -43.8 29.2 54.4 27.1 162 162 A E H 3<5S+ 0 0 138 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.804 104.7 55.7 -56.7 -29.8 30.4 58.1 27.8 163 163 A R T 3<5S- 0 0 81 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.324 123.1-107.4 -86.6 4.8 31.2 57.0 31.3 164 164 A K T < 5 + 0 0 171 -3,-2.0 2,-0.5 1,-0.3 -3,-0.2 0.722 62.9 159.5 75.5 23.0 33.5 54.2 30.0 165 165 A V < + 0 0 5 -5,-2.5 -1,-0.3 -6,-0.1 3,-0.1 -0.685 10.5 167.8 -74.3 128.6 31.0 51.4 30.9 166 166 A F + 0 0 69 -2,-0.5 2,-0.3 1,-0.1 -1,-0.1 0.448 59.3 0.6-119.2 -7.3 31.9 48.3 28.8 167 167 A G S S- 0 0 5 -125,-0.1 -1,-0.1 -124,-0.0 -161,-0.1 -0.912 80.2 -54.6-161.2-175.3 29.8 45.6 30.5 168 168 A V S S+ 0 0 12 -2,-0.3 -161,-0.2 1,-0.2 -154,-0.2 -0.972 95.1 30.3-138.9 154.1 27.4 44.7 33.2 169 169 A P S S+ 0 0 1 0, 0.0 11,-2.8 0, 0.0 2,-0.4 0.581 76.1 167.3 -77.5 143.6 26.8 44.8 36.2 170 170 A T E -BC 6 179A 0 -164,-1.9 -164,-3.3 9,-0.2 2,-0.4 -0.982 12.7-170.7-126.1 140.0 28.8 48.0 36.6 171 171 A X E -BC 5 178A 0 7,-2.6 7,-2.6 -2,-0.4 2,-0.4 -0.980 3.4-163.9-132.7 135.2 28.7 50.2 39.8 172 172 A F E +BC 4 177A 15 -168,-2.1 -168,-1.9 -2,-0.4 2,-0.4 -0.975 9.7 179.1-118.0 144.7 30.1 53.6 40.5 173 173 A L E > S- C 0 176A 21 3,-2.3 3,-2.7 -2,-0.4 -170,-0.1 -0.968 73.2 -43.1-136.6 117.7 30.7 55.4 43.8 174 174 A G T 3 S- 0 0 58 -172,-0.5 0, 0.0 -2,-0.4 0, 0.0 -0.389 125.1 -24.1 59.1-126.0 32.2 58.8 43.4 175 175 A D T 3 S+ 0 0 172 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.414 115.9 100.4 -96.8 1.8 34.9 58.4 40.7 176 176 A E E < -C 173 0A 96 -3,-2.7 -3,-2.3 11,-0.0 2,-0.4 -0.766 51.6-166.6 -95.7 138.5 35.5 54.7 41.3 177 177 A X E -C 172 0A 63 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.960 3.8-173.2-120.0 137.6 33.9 52.1 38.9 178 178 A W E -C 171 0A 37 -7,-2.6 -7,-2.6 -2,-0.4 2,-0.5 -0.987 8.8-155.6-128.2 143.4 33.7 48.3 39.6 179 179 A W E +C 170 0A 130 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.973 55.2 37.2-119.8 121.7 32.5 45.7 37.1 180 180 A G S > S- 0 0 8 -11,-2.8 3,-1.7 -2,-0.5 4,-0.2 0.089 76.2-106.8 123.1 141.5 31.1 42.4 38.3 181 181 A N G > S+ 0 0 2 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.861 120.6 65.7 -57.6 -32.4 29.0 41.0 41.1 182 182 A D G 3 S+ 0 0 67 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.269 96.6 53.5 -78.4 8.4 32.4 39.7 42.3 183 183 A R G X> S+ 0 0 122 -3,-1.7 4,-1.4 2,-0.1 3,-1.2 0.296 75.4 97.7-116.7 3.8 33.7 43.3 42.9 184 184 A L H <> S+ 0 0 0 -3,-1.6 4,-3.0 1,-0.3 5,-0.2 0.840 75.5 66.6 -65.0 -23.8 30.8 44.4 45.2 185 185 A F H 3> S+ 0 0 141 -4,-0.3 4,-2.0 1,-0.3 -1,-0.3 0.877 102.0 47.0 -65.2 -30.3 33.1 43.5 48.1 186 186 A X H <> S+ 0 0 21 -3,-1.2 4,-2.2 2,-0.2 -1,-0.3 0.852 110.0 51.7 -74.0 -34.2 35.3 46.4 47.0 187 187 A L H X S+ 0 0 8 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.947 109.8 50.6 -62.2 -44.8 32.3 48.7 46.7 188 188 A E H X S+ 0 0 68 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.891 108.0 52.1 -63.9 -41.5 31.3 47.7 50.2 189 189 A S H X S+ 0 0 30 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.937 110.6 48.4 -57.7 -44.9 34.9 48.5 51.5 190 190 A A H X S+ 0 0 4 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.888 110.2 51.5 -62.9 -41.5 34.7 51.9 49.9 191 191 A X H X S+ 0 0 34 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.933 109.3 50.5 -62.6 -43.9 31.2 52.5 51.4 192 192 A G H X S+ 0 0 25 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.885 107.8 53.7 -60.3 -44.0 32.6 51.6 54.9 193 193 A R H X S+ 0 0 125 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.919 111.1 45.2 -56.3 -45.6 35.5 54.0 54.5 194 194 A L H X S+ 0 0 77 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.907 110.1 54.2 -69.7 -40.3 33.1 56.9 53.7 195 195 A C H X S+ 0 0 62 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.935 110.9 48.2 -56.6 -43.1 30.8 55.9 56.6 196 196 A R H <>S+ 0 0 102 -4,-2.7 5,-2.8 1,-0.2 6,-1.0 0.903 111.7 46.3 -65.0 -43.2 33.8 56.1 59.0 197 197 A Q H ><5S+ 0 0 73 -4,-2.2 3,-1.4 1,-0.2 -1,-0.2 0.910 112.0 51.7 -67.8 -38.2 35.0 59.4 57.8 198 198 A N H 3<5S+ 0 0 139 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.715 109.8 50.1 -71.4 -21.4 31.5 60.9 57.9 199 199 A A T 3<5S- 0 0 63 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.345 116.1-116.7 -88.2 -0.9 31.2 59.6 61.5 200 200 A D T < 5S+ 0 0 147 -3,-1.4 -3,-0.2 2,-0.2 -2,-0.1 0.820 84.5 118.9 65.5 31.7 34.6 61.2 62.4 201 201 A L S