==== 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 2IMF . 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) . 10759.0 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 . 8 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.9 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 M 0 0 88 0, 0.0 30,-2.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 136.4 25.3 57.4 50.2 2 2 A I E -a 31 0A 84 28,-0.2 2,-0.4 30,-0.1 172,-0.4 -0.924 360.0-175.0-119.5 130.6 24.7 56.8 46.5 3 3 A V E -a 32 0A 4 28,-2.6 30,-3.1 -2,-0.4 2,-0.5 -0.972 19.7-141.0-117.1 130.5 25.8 54.0 44.1 4 4 A D E -aB 33 172A 9 168,-2.0 168,-2.2 -2,-0.4 2,-0.5 -0.825 21.0-163.1 -86.6 129.2 25.1 54.0 40.4 5 5 A F E -aB 34 171A 4 28,-3.1 30,-2.1 -2,-0.5 2,-0.5 -0.969 7.8-166.9-120.7 127.0 24.2 50.6 39.1 6 6 A Y E +aB 35 170A 14 164,-3.2 164,-2.1 -2,-0.5 2,-0.3 -0.926 22.1 153.9-116.5 125.6 24.2 49.6 35.5 7 7 A F E -a 36 0A 0 28,-2.2 30,-2.9 -2,-0.5 2,-0.4 -0.940 34.6-149.9-145.4 163.9 22.5 46.3 34.5 8 8 A D > - 0 0 0 -2,-0.3 3,-2.2 28,-0.2 6,-0.2 -0.983 27.9-130.1-133.3 132.0 20.8 44.5 31.5 9 9 A F T 3 S+ 0 0 2 -2,-0.4 76,-0.1 1,-0.3 6,-0.1 0.678 104.3 70.1 -64.2 -12.2 18.1 41.9 32.5 10 10 A L T 3 S+ 0 0 42 74,-0.1 -1,-0.3 4,-0.0 75,-0.0 0.658 82.6 93.6 -69.9 -13.7 19.9 39.3 30.2 11 11 A S <> - 0 0 7 -3,-2.2 4,-1.4 1,-0.2 3,-0.1 -0.719 53.5-170.4 -95.9 115.8 22.8 39.2 32.7 12 12 A P H > S+ 0 0 19 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.799 93.1 56.7 -70.2 -28.8 22.9 36.5 35.4 13 13 A F H > S+ 0 0 50 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.849 106.7 51.7 -67.7 -28.4 25.8 38.3 37.0 14 14 A S H > S+ 0 0 0 2,-0.2 4,-3.0 -6,-0.2 -1,-0.2 0.850 104.7 54.8 -71.4 -32.7 23.6 41.3 37.2 15 15 A Y H X S+ 0 0 16 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.942 111.1 45.8 -62.8 -47.9 20.8 39.3 38.8 16 16 A L H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.946 113.8 48.6 -61.2 -49.2 23.4 38.3 41.5 17 17 A A H X S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.2 5,-0.2 0.907 109.3 52.6 -58.6 -42.5 24.6 41.9 41.9 18 18 A N H X S+ 0 0 6 -4,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.901 107.1 52.3 -62.7 -38.9 21.1 43.2 42.2 19 19 A Q H X S+ 0 0 28 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.919 113.9 42.8 -60.0 -44.8 20.3 40.8 44.9 20 20 A R H X S+ 0 0 54 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.934 115.1 49.0 -73.6 -41.6 23.3 41.8 47.0 21 21 A L H X S+ 0 0 12 -4,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.881 108.5 54.1 -61.1 -39.4 22.8 45.5 46.3 22 22 A S H X S+ 0 0 11 -4,-2.5 4,-2.7 -5,-0.2 -1,-0.2 0.889 106.9 51.6 -63.7 -38.9 19.2 45.3 47.3 23 23 A K H X S+ 0 0 108 -4,-1.8 4,-3.1 2,-0.2 5,-0.3 0.840 108.5 51.1 -64.6 -34.7 20.2 43.7 50.6 24 24 A L H X S+ 0 0 26 -4,-1.7 4,-2.2 2,-0.2 6,-1.4 0.894 110.8 49.5 -68.2 -38.0 22.6 46.6 51.2 25 25 A A H X S+ 0 0 31 -4,-2.2 4,-1.9 4,-0.2 -2,-0.2 0.978 118.5 37.3 -60.6 -52.6 19.8 49.0 50.5 26 26 A Q H < S+ 0 0 140 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.860 124.5 39.8 -73.5 -34.3 17.4 47.3 52.9 27 27 A D H < S+ 0 0 86 -4,-3.1 -1,-0.2 -5,-0.2 -3,-0.2 0.741 134.2 17.1 -84.7 -26.4 20.0 46.4 55.6 28 28 A Y H < S- 0 0 173 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.350 98.8-112.6-129.7 -0.7 22.1 49.6 55.5 29 29 A G < + 0 0 56 -4,-1.9 -4,-0.2 -5,-0.3 -3,-0.1 0.699 52.0 169.6 68.0 22.5 20.0 52.3 53.8 30 30 A L - 0 0 45 -6,-1.4 2,-0.5 -9,-0.1 -1,-0.2 -0.442 30.9-132.1 -63.4 138.0 22.3 52.5 50.8 31 31 A T E -a 2 0A 64 -30,-2.5 -28,-2.6 -2,-0.1 2,-0.5 -0.843 20.7-160.2 -93.3 126.1 20.7 54.5 48.0 32 32 A I E -a 3 0A 13 -2,-0.5 2,-0.7 -30,-0.2 -28,-0.2 -0.903 11.2-156.5-109.5 128.8 20.9 52.9 44.5 33 33 A R E -a 4 0A 121 -30,-3.1 -28,-3.1 -2,-0.5 2,-0.3 -0.897 24.7-148.4 -97.1 109.8 20.6 54.8 41.2 34 34 A Y E -a 5 0A 18 -2,-0.7 2,-0.4 -30,-0.2 -28,-0.2 -0.565 17.8-176.6 -85.9 138.8 19.4 52.1 38.7 35 35 A N E -a 6 0A 12 -30,-2.1 -28,-2.2 -2,-0.3 2,-0.5 -0.875 11.0-159.1-136.3 108.9 20.3 52.2 35.0 36 36 A A E +a 7 0A 0 -2,-0.4 2,-0.3 -30,-0.2 -28,-0.2 -0.719 28.1 171.0 -85.5 123.2 18.9 49.6 32.6 37 37 A I - 0 0 0 -30,-2.9 2,-1.0 -2,-0.5 3,-0.1 -0.891 40.2-100.9-136.3 164.5 21.2 49.6 29.5 38 38 A D > - 0 0 15 -2,-0.3 4,-2.4 115,-0.3 3,-0.3 -0.719 25.4-168.8 -89.5 102.2 21.8 47.6 26.4 39 39 A L H > S+ 0 0 29 -2,-1.0 4,-2.4 1,-0.3 5,-0.2 0.868 86.5 57.7 -56.1 -36.6 24.8 45.3 26.9 40 40 A A H > S+ 0 0 67 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.924 108.2 46.0 -65.8 -40.1 24.9 44.5 23.2 41 41 A R H > S+ 0 0 121 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.910 111.0 51.2 -67.4 -41.8 25.3 48.1 22.3 42 42 A V H X S+ 0 0 0 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.875 110.6 50.0 -63.4 -34.2 28.0 48.8 24.9 43 43 A K H X>S+ 0 0 38 -4,-2.4 5,-2.7 -5,-0.2 4,-0.5 0.925 110.8 47.5 -67.0 -45.1 30.0 45.9 23.7 44 44 A I H ><5S+ 0 0 46 -4,-2.1 3,-1.0 1,-0.2 -2,-0.2 0.872 106.4 61.3 -68.0 -33.2 29.9 46.9 20.1 45 45 A A H 3<5S+ 0 0 57 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.911 108.4 40.0 -58.1 -38.6 30.8 50.4 21.2 46 46 A I H 3<5S- 0 0 105 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.418 122.4-100.7 -95.7 4.6 34.2 49.4 22.7 47 47 A G T <<5S+ 0 0 52 -3,-1.0 2,-1.7 -4,-0.5 -3,-0.2 0.595 72.3 145.7 94.9 11.6 35.0 46.9 19.9 48 48 A N < + 0 0 80 -5,-2.7 -1,-0.2 1,-0.2 -2,-0.1 -0.603 17.0 136.8 -86.2 82.7 34.0 43.7 21.8 49 49 A V + 0 0 122 -2,-1.7 -1,-0.2 -5,-0.1 3,-0.1 0.402 30.0 107.6-112.5 -0.8 32.7 41.9 18.7 50 50 A G S S- 0 0 38 -3,-0.2 -3,-0.0 1,-0.2 -2,-0.0 -0.060 88.7 -57.8 -68.8 177.6 34.1 38.4 19.2 51 51 A P - 0 0 101 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 -0.368 62.8-122.0 -57.2 137.9 32.0 35.4 20.1 52 52 A S > - 0 0 44 -3,-0.1 3,-2.1 1,-0.1 4,-0.2 -0.444 22.2-108.7 -73.2 155.7 30.2 36.0 23.5 53 53 A N G > S+ 0 0 68 1,-0.3 3,-1.3 2,-0.2 7,-0.3 0.794 119.1 68.6 -58.9 -26.8 30.8 33.8 26.4 54 54 A R G 3 S+ 0 0 34 1,-0.2 -1,-0.3 5,-0.1 6,-0.0 0.784 101.6 46.4 -54.5 -30.3 27.2 32.6 25.7 55 55 A D G < S+ 0 0 128 -3,-2.1 2,-0.6 1,-0.1 -1,-0.2 0.316 92.6 83.5-104.0 10.4 28.4 31.1 22.5 56 56 A L <> - 0 0 68 -3,-1.3 4,-3.0 -4,-0.2 3,-0.3 -0.878 62.8-164.3-115.7 96.0 31.5 29.2 23.9 57 57 A K H > S+ 0 0 152 -2,-0.6 4,-2.8 1,-0.3 5,-0.2 0.849 83.0 50.4 -57.4 -46.8 30.2 26.0 25.3 58 58 A V H > S+ 0 0 124 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.928 117.1 41.1 -60.8 -41.5 33.2 25.0 27.4 59 59 A K H > S+ 0 0 98 -3,-0.3 4,-2.9 2,-0.2 -2,-0.2 0.915 114.2 52.7 -70.4 -42.5 33.4 28.4 29.1 60 60 A L H X S+ 0 0 27 -4,-3.0 4,-2.8 -7,-0.3 5,-0.2 0.917 103.8 57.7 -58.9 -38.5 29.6 28.7 29.4 61 61 A D H X S+ 0 0 64 -4,-2.8 4,-1.3 -5,-0.3 -1,-0.2 0.944 111.3 41.8 -57.7 -43.8 29.5 25.3 31.1 62 62 A Y H X S+ 0 0 128 -4,-1.4 4,-2.7 -5,-0.2 -1,-0.2 0.921 111.0 55.4 -68.0 -42.7 31.9 26.6 33.8 63 63 A L H X S+ 0 0 24 -4,-2.9 4,-2.9 1,-0.2 -2,-0.2 0.871 103.8 55.8 -60.3 -34.8 30.1 30.0 34.1 64 64 A K H X S+ 0 0 82 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.910 108.7 47.6 -61.1 -37.9 26.9 28.0 34.8 65 65 A V H X S+ 0 0 67 -4,-1.3 4,-2.5 -5,-0.2 -2,-0.2 0.931 111.3 49.8 -66.5 -47.4 28.8 26.3 37.7 66 66 A D H X S+ 0 0 25 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.949 109.2 53.5 -55.7 -47.6 30.1 29.7 39.0 67 67 A L H X S+ 0 0 2 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.916 109.0 47.7 -57.5 -43.3 26.6 31.1 38.8 68 68 A Q H X S+ 0 0 96 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.881 108.0 56.1 -65.8 -34.8 25.3 28.3 40.9 69 69 A R H X S+ 0 0 147 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.945 111.9 42.4 -62.1 -44.3 28.1 28.7 43.4 70 70 A W H X S+ 0 0 49 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.898 110.6 54.7 -69.6 -36.3 27.2 32.3 43.9 71 71 A A H X>S+ 0 0 2 -4,-2.3 5,-2.3 2,-0.2 4,-1.0 0.896 109.8 49.2 -62.8 -40.0 23.4 31.7 44.0 72 72 A Q H ><5S+ 0 0 60 -4,-2.5 3,-0.6 2,-0.2 -2,-0.2 0.923 109.9 50.6 -65.1 -41.1 24.1 29.1 46.8 73 73 A L H 3<5S+ 0 0 136 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.871 115.6 42.8 -60.1 -39.6 26.3 31.7 48.7 74 74 A Y H 3<5S- 0 0 51 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.600 109.3-123.6 -84.7 -11.2 23.5 34.2 48.4 75 75 A G T <<5S+ 0 0 68 -4,-1.0 -3,-0.2 -3,-0.6 -4,-0.1 0.781 70.3 116.6 73.8 33.7 20.7 31.7 49.3 76 76 A I < - 0 0 48 -5,-2.3 -1,-0.3 -6,-0.1 -2,-0.1 -0.898 65.5-110.3-131.6 156.7 18.7 32.3 46.1 77 77 A P - 0 0 79 0, 0.0 2,-0.3 0, 0.0 39,-0.1 -0.468 24.1-165.2 -75.1 159.8 17.6 30.2 43.0 78 78 A L + 0 0 8 -2,-0.1 2,-0.4 37,-0.1 37,-0.2 -0.906 12.0 173.1-148.1 118.4 19.1 30.9 39.7 79 79 A V - 0 0 66 35,-3.0 38,-0.4 -2,-0.3 37,-0.1 -0.987 31.0-122.4-130.2 122.0 17.4 29.4 36.7 80 80 A F - 0 0 56 -2,-0.4 34,-0.1 36,-0.1 39,-0.1 -0.469 25.3-136.6 -63.3 129.8 18.4 30.1 33.0 81 81 A P - 0 0 9 0, 0.0 37,-0.2 0, 0.0 38,-0.1 -0.371 25.9-105.5 -76.9 171.1 15.5 31.4 30.9 82 82 A A S S+ 0 0 98 35,-0.5 2,-0.3 -2,-0.1 36,-0.1 0.659 96.6 8.4 -76.5 -16.1 15.0 30.1 27.4 83 83 A N - 0 0 38 35,-0.0 38,-0.0 2,-0.0 -1,-0.0 -0.951 62.1-126.9-155.0 173.6 16.4 33.2 25.8 84 84 A Y + 0 0 94 -2,-0.3 2,-2.0 35,-0.1 -74,-0.1 -0.105 55.3 136.1-116.6 30.9 18.2 36.5 26.5 85 85 A N + 0 0 90 1,-0.2 3,-0.4 -76,-0.1 4,-0.3 -0.460 17.2 151.8 -86.0 77.1 15.8 38.9 24.7 86 86 A S > + 0 0 8 -2,-2.0 4,-2.4 1,-0.2 -77,-0.3 0.387 33.3 103.3 -90.5 3.6 15.8 41.5 27.4 87 87 A R H > S+ 0 0 143 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.907 80.7 47.5 -61.0 -46.4 15.1 44.6 25.4 88 88 A R H > S+ 0 0 36 -3,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.929 115.9 43.3 -61.5 -47.0 11.4 45.0 26.3 89 89 A M H > S+ 0 0 16 -4,-0.3 4,-0.9 31,-0.2 -1,-0.2 0.833 111.7 54.1 -70.3 -33.2 11.9 44.6 30.0 90 90 A N H >< S+ 0 0 0 -4,-2.4 3,-0.8 2,-0.2 4,-0.4 0.927 111.3 46.3 -59.8 -48.3 15.0 46.8 30.0 91 91 A I H >< S+ 0 0 6 -4,-2.6 3,-2.1 1,-0.2 -2,-0.2 0.912 104.7 62.7 -58.3 -39.7 12.9 49.6 28.3 92 92 A G H >< S+ 0 0 0 -4,-2.3 3,-2.2 1,-0.3 4,-0.4 0.756 84.6 75.2 -63.1 -22.4 10.1 48.9 30.8 93 93 A F G X< S+ 0 0 14 -4,-0.9 3,-1.7 -3,-0.8 -1,-0.3 0.841 85.8 65.4 -54.1 -35.1 12.4 50.0 33.7 94 94 A Y G < S+ 0 0 33 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.505 88.1 67.0 -73.9 0.4 11.9 53.6 32.5 95 95 A Y G < S+ 0 0 67 -3,-2.2 -1,-0.3 -4,-0.2 -2,-0.2 0.657 81.1 101.6 -81.2 -19.9 8.2 53.4 33.4 96 96 A S < - 0 0 20 -3,-1.7 6,-0.1 -4,-0.4 3,-0.1 -0.310 58.3-156.5 -75.2 153.2 9.1 53.2 37.1 97 97 A G + 0 0 64 1,-0.2 -1,-0.1 -2,-0.0 5,-0.0 0.653 52.2 2.8 -96.5-110.2 8.8 56.3 39.3 98 98 A A S >> S- 0 0 79 1,-0.1 4,-2.3 4,-0.1 3,-0.9 -0.117 88.3 -80.4 -82.7-177.8 10.6 56.9 42.5 99 99 A E H 3> S+ 0 0 78 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.759 123.5 51.8 -57.4 -40.7 13.2 54.8 44.1 100 100 A A H 3> S+ 0 0 79 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.885 115.8 41.9 -65.8 -39.5 11.0 52.2 45.9 101 101 A Q H <> S+ 0 0 74 -3,-0.9 4,-2.6 2,-0.2 -2,-0.2 0.820 112.8 53.5 -81.4 -30.0 9.1 51.5 42.7 102 102 A A H X S+ 0 0 7 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.960 114.2 42.5 -66.4 -49.1 12.3 51.5 40.5 103 103 A A H X S+ 0 0 17 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.874 113.0 53.4 -63.1 -38.8 13.9 49.0 42.9 104 104 A A H X S+ 0 0 25 -4,-1.9 4,-2.8 -5,-0.3 5,-0.2 0.937 109.8 47.6 -63.8 -44.0 10.7 47.0 43.0 105 105 A Y H X S+ 0 0 4 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.957 113.5 47.4 -58.7 -51.2 10.5 46.8 39.2 106 106 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.3 0.922 115.0 47.1 -60.8 -44.0 14.2 45.7 39.0 107 107 A N H X S+ 0 0 72 -4,-2.8 4,-2.5 -5,-0.2 -1,-0.2 0.933 113.2 46.1 -63.0 -46.1 13.7 43.1 41.7 108 108 A V H X S+ 0 0 33 -4,-2.8 4,-2.3 -5,-0.2 -2,-0.2 0.935 115.7 45.8 -65.8 -40.2 10.5 41.6 40.4 109 109 A V H X S+ 0 0 6 -4,-2.7 4,-2.9 -5,-0.2 5,-0.3 0.940 114.6 47.0 -70.5 -44.1 11.8 41.4 36.8 110 110 A F H X>S+ 0 0 1 -4,-2.6 4,-2.4 -5,-0.3 5,-1.1 0.917 112.7 50.0 -63.6 -39.5 15.2 39.9 37.9 111 111 A N H X>S+ 0 0 27 -4,-2.5 5,-1.4 -5,-0.3 4,-0.5 0.901 113.6 46.4 -66.4 -37.9 13.4 37.4 40.1 112 112 A A H X5S+ 0 0 10 -4,-2.3 6,-2.6 3,-0.2 4,-0.5 0.960 121.0 35.4 -64.9 -51.0 11.1 36.4 37.3 113 113 A V H <5S+ 0 0 0 -4,-2.9 4,-0.4 4,-0.2 -2,-0.2 0.965 136.7 16.6 -75.1 -45.9 13.7 36.0 34.6 114 114 A W H <5S+ 0 0 0 -4,-2.4 -35,-3.0 -5,-0.3 -3,-0.2 0.681 127.8 48.9-107.5 -21.0 16.7 34.6 36.6 115 115 A G H < - 0 0 23 -2,-0.3 3,-2.2 1,-0.2 6,-0.1 -0.402 21.5-136.6 -59.9 135.3 11.7 34.2 29.3 120 120 A P T 3 S+ 0 0 13 0, 0.0 -31,-0.2 0, 0.0 -1,-0.2 0.711 103.2 51.8 -72.5 -15.7 12.2 37.9 29.3 121 121 A D T 3 S+ 0 0 75 -33,-0.1 -2,-0.1 4,-0.1 -35,-0.1 0.285 74.2 141.4 -99.6 13.7 10.3 38.3 26.0 122 122 A L X - 0 0 67 -3,-2.2 3,-2.0 1,-0.2 -4,-0.0 -0.284 55.3-134.0 -52.3 131.1 7.3 36.3 27.3 123 123 A E T 3 S+ 0 0 177 1,-0.3 4,-0.3 2,-0.2 -1,-0.2 0.841 102.6 46.2 -66.6 -29.4 4.3 38.2 25.8 124 124 A S T 3> S+ 0 0 59 1,-0.2 4,-2.3 2,-0.1 -1,-0.3 0.422 85.7 93.3 -88.3 -4.6 2.4 38.1 29.1 125 125 A L H <> S+ 0 0 12 -3,-2.0 4,-3.0 1,-0.2 5,-0.3 0.933 80.8 55.2 -63.6 -37.7 5.3 39.2 31.3 126 126 A P H > S+ 0 0 29 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.907 111.8 45.7 -57.3 -41.2 4.5 43.0 31.2 127 127 A A H > S+ 0 0 48 -4,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.888 112.1 50.3 -66.6 -40.5 1.0 42.1 32.5 128 128 A L H X S+ 0 0 101 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.931 113.7 45.3 -61.6 -45.6 2.4 39.8 35.2 129 129 A V H X S+ 0 0 6 -4,-3.0 4,-2.2 -5,-0.2 -2,-0.2 0.940 111.1 53.6 -65.9 -41.4 4.8 42.5 36.3 130 130 A S H X>S+ 0 0 2 -4,-2.8 5,-2.2 -5,-0.3 4,-1.2 0.899 106.7 52.0 -56.2 -44.4 2.1 45.2 36.2 131 131 A E H ><5S+ 0 0 62 -4,-2.3 3,-0.6 1,-0.2 -1,-0.2 0.930 111.1 48.0 -61.4 -44.6 -0.2 43.1 38.4 132 132 A K H 3<5S+ 0 0 138 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.843 117.2 40.6 -61.8 -39.5 2.7 42.7 41.0 133 133 A L H 3<5S- 0 0 16 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.459 110.4-113.3 -90.5 -8.2 3.5 46.4 41.0 134 134 A G T <<5 + 0 0 67 -4,-1.2 -3,-0.2 -3,-0.6 2,-0.2 0.804 66.8 146.3 76.7 29.4 0.0 47.8 41.0 135 135 A W < - 0 0 41 -5,-2.2 2,-0.8 -6,-0.2 -1,-0.2 -0.506 59.7-100.9 -98.0 160.0 0.4 49.3 37.5 136 136 A D > - 0 0 101 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 -0.764 31.2-153.5 -79.8 109.3 -2.0 49.8 34.7 137 137 A R H > S+ 0 0 24 -2,-0.8 4,-2.7 1,-0.2 5,-0.2 0.919 91.4 47.9 -54.8 -46.8 -1.2 47.0 32.3 138 138 A S H > S+ 0 0 66 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.914 112.1 49.3 -64.3 -40.6 -2.5 48.7 29.2 139 139 A A H > S+ 0 0 38 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.893 113.6 47.9 -64.4 -41.0 -0.6 51.9 30.0 140 140 A F H X S+ 0 0 2 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.938 111.5 48.5 -64.9 -46.2 2.6 49.9 30.7 141 141 A E H X S+ 0 0 83 -4,-2.7 4,-1.1 -5,-0.2 -2,-0.2 0.906 111.9 49.8 -64.0 -37.6 2.3 47.9 27.5 142 142 A H H X S+ 0 0 125 -4,-2.6 4,-0.6 -5,-0.2 3,-0.5 0.927 109.1 52.7 -64.4 -43.3 1.7 51.1 25.5 143 143 A F H >< S+ 0 0 45 -4,-2.4 3,-1.6 1,-0.2 6,-0.4 0.933 102.4 60.3 -54.8 -46.4 4.8 52.6 27.1 144 144 A L H 3< S+ 0 0 31 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.827 111.2 38.3 -54.0 -32.7 6.9 49.6 26.1 145 145 A S H 3< S+ 0 0 99 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.485 95.7 111.9-100.6 3.2 6.3 50.1 22.4 146 146 A S S S+ 0 0 134 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.901 108.0 57.5 -63.4 -39.0 9.1 56.1 20.9 148 148 A A H > S+ 0 0 63 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.818 104.4 53.3 -63.8 -35.7 9.8 58.0 24.1 149 149 A A H > S+ 0 0 0 -6,-0.4 4,-2.2 -3,-0.2 -1,-0.2 0.917 109.9 46.1 -63.1 -49.6 10.5 54.7 26.0 150 150 A T H X S+ 0 0 53 -4,-1.6 4,-3.0 1,-0.2 5,-0.2 0.908 111.6 54.1 -61.8 -38.5 13.1 53.6 23.4 151 151 A E H X S+ 0 0 112 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.909 107.4 48.7 -65.2 -39.6 14.6 57.1 23.4 152 152 A R H X S+ 0 0 95 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.945 112.6 48.3 -65.3 -43.1 15.1 57.0 27.2 153 153 A Y H X S+ 0 0 3 -4,-2.2 4,-2.2 1,-0.2 -115,-0.3 0.908 113.7 47.1 -61.6 -45.6 16.7 53.6 27.0 154 154 A D H X S+ 0 0 47 -4,-3.0 4,-2.6 2,-0.2 -1,-0.2 0.903 110.0 53.7 -61.5 -41.6 19.0 54.7 24.2 155 155 A E H X S+ 0 0 98 -4,-2.8 4,-2.5 -5,-0.2 -2,-0.2 0.920 111.7 45.0 -56.5 -48.1 19.9 57.9 26.1 156 156 A Q H X S+ 0 0 24 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.896 111.2 52.3 -70.4 -33.3 20.9 55.9 29.2 157 157 A T H X S+ 0 0 2 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.935 111.9 47.4 -64.3 -46.1 22.9 53.4 27.1 158 158 A H H X S+ 0 0 105 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.916 110.2 51.2 -63.3 -43.0 24.8 56.2 25.5 159 159 A A H X S+ 0 0 37 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.893 108.9 51.8 -61.3 -39.8 25.4 57.9 28.8 160 160 A A H <>S+ 0 0 0 -4,-2.2 5,-2.3 2,-0.2 3,-0.3 0.941 108.6 50.3 -62.5 -42.9 26.8 54.7 30.2 161 161 A I H ><5S+ 0 0 52 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.898 108.1 53.6 -58.8 -45.6 29.2 54.3 27.2 162 162 A E H 3<5S+ 0 0 127 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.846 105.0 56.0 -58.1 -28.7 30.4 57.9 27.8 163 163 A R T 3<5S- 0 0 79 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.357 122.6-108.2 -84.3 1.2 31.1 56.9 31.4 164 164 A K T < 5 + 0 0 168 -3,-1.9 2,-0.4 1,-0.3 -3,-0.2 0.652 63.3 157.0 79.8 19.6 33.4 54.1 30.1 165 165 A V < + 0 0 1 -5,-2.3 -1,-0.3 -6,-0.2 3,-0.1 -0.638 10.4 168.6 -73.8 127.6 30.9 51.3 31.1 166 166 A F + 0 0 67 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.468 60.0 3.6-117.3 -8.2 31.8 48.2 28.9 167 167 A G S S- 0 0 4 -125,-0.0 -1,-0.1 -124,-0.0 -161,-0.1 -0.908 81.2 -61.9-160.4-176.0 29.7 45.5 30.6 168 168 A V S S+ 0 0 11 -2,-0.3 -161,-0.2 1,-0.2 -155,-0.2 -0.966 96.3 36.2-137.3 151.6 27.2 44.7 33.3 169 169 A P S S+ 0 0 0 0, 0.0 11,-2.8 0, 0.0 2,-0.4 0.559 75.9 167.1 -75.9 142.4 26.8 44.7 36.3 170 170 A T E -BC 6 179A 0 -164,-2.1 -164,-3.2 9,-0.2 2,-0.4 -0.976 12.2-171.3-126.5 137.7 28.8 47.9 36.7 171 171 A M E -BC 5 178A 0 7,-2.7 7,-2.6 -2,-0.4 2,-0.4 -0.983 3.0-164.2-128.7 140.3 28.8 50.0 39.9 172 172 A F E +BC 4 177A 14 -168,-2.2 -168,-2.0 -2,-0.4 2,-0.4 -0.985 11.5 178.1-124.4 144.5 30.2 53.5 40.6 173 173 A L E > S- C 0 176A 25 3,-2.4 3,-2.5 -2,-0.4 2,-0.2 -0.980 73.8 -44.3-133.1 114.7 30.9 55.2 43.9 174 174 A G T 3 S- 0 0 56 -2,-0.4 0, 0.0 -172,-0.4 0, 0.0 -0.444 125.1 -22.8 65.6-131.1 32.4 58.6 43.3 175 175 A D T 3 S+ 0 0 174 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.286 116.1 102.2 -92.6 3.0 35.0 58.2 40.6 176 176 A E E < -C 173 0A 97 -3,-2.5 -3,-2.4 11,-0.0 2,-0.4 -0.822 50.8-167.9 -99.3 136.6 35.5 54.5 41.2 177 177 A M E -C 172 0A 61 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.954 3.2-173.0-120.6 129.6 34.0 51.9 38.9 178 178 A W E -C 171 0A 24 -7,-2.6 -7,-2.7 -2,-0.4 2,-0.5 -0.997 8.9-155.2-122.4 142.7 33.7 48.2 39.6 179 179 A W E +C 170 0A 131 -2,-0.4 -9,-0.2 -9,-0.2 -11,-0.1 -0.956 54.5 32.2-118.6 124.7 32.6 45.6 37.1 180 180 A G S > S- 0 0 8 -11,-2.8 3,-1.8 -2,-0.5 4,-0.2 0.084 76.3-103.1 116.5 143.6 31.1 42.3 38.3 181 181 A N G > S+ 0 0 1 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.859 120.8 64.9 -58.5 -32.2 29.1 40.8 41.2 182 182 A D G 3 S+ 0 0 65 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.268 97.2 53.9 -81.1 13.9 32.5 39.5 42.3 183 183 A R G X> S+ 0 0 101 -3,-1.8 4,-1.5 2,-0.1 3,-1.0 0.273 75.7 97.6-119.4 5.2 33.8 43.1 42.9 184 184 A L H <> S+ 0 0 0 -3,-1.6 4,-2.7 1,-0.3 5,-0.2 0.844 74.9 66.3 -62.5 -24.7 30.9 44.1 45.2 185 185 A F H 3> S+ 0 0 119 -4,-0.3 4,-2.2 1,-0.3 -1,-0.3 0.877 101.5 48.6 -66.3 -29.2 33.2 43.4 48.1 186 186 A M H <> S+ 0 0 75 -3,-1.0 4,-2.3 2,-0.2 -1,-0.3 0.889 110.0 49.4 -77.9 -35.7 35.4 46.3 47.0 187 187 A L H X S+ 0 0 6 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.925 110.8 52.0 -62.6 -39.2 32.4 48.6 46.7 188 188 A E H X S+ 0 0 60 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.924 108.9 49.9 -67.8 -40.9 31.4 47.5 50.2 189 189 A S H X S+ 0 0 29 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.923 110.3 49.5 -65.0 -39.4 34.9 48.3 51.5 190 190 A A H X S+ 0 0 4 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.881 110.2 51.5 -63.8 -40.1 34.9 51.8 49.9 191 191 A M H X S+ 0 0 34 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.923 109.4 50.2 -63.6 -43.9 31.4 52.4 51.4 192 192 A G H X S+ 0 0 30 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.896 107.1 53.5 -60.9 -44.6 32.7 51.4 54.9 193 193 A R H X S+ 0 0 123 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.903 112.0 45.8 -57.6 -38.6 35.7 53.7 54.5 194 194 A L H X S+ 0 0 77 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.884 109.6 54.1 -73.3 -36.4 33.3 56.6 53.8 195 195 A C H X S+ 0 0 44 -4,-2.5 4,-1.6 2,-0.2 -2,-0.2 0.929 111.0 47.3 -58.6 -44.6 31.0 55.6 56.7 196 196 A R H <>S+ 0 0 104 -4,-2.6 5,-3.1 2,-0.2 6,-0.9 0.913 112.3 47.6 -67.7 -42.9 34.0 55.8 59.0 197 197 A Q H ><5S+ 0 0 73 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.928 112.4 49.6 -61.7 -46.2 35.3 59.1 57.7 198 198 A N H 3<5S+ 0 0 135 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.808 111.5 48.8 -66.0 -29.1 31.8 60.6 58.0 199 199 A A T 3<5S- 0 0 61 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.389 115.6-117.0 -86.1 -1.7 31.5 59.3 61.6 200 200 A D T < 5S+ 0 0 144 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.867 83.7 120.7 65.9 36.3 34.9 60.7 62.4 201 201 A L S