==== 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 OXIDOREDUCTASE 26-JUN-06 2HG2 . COMPND 2 MOLECULE: ALDEHYDE DEHYDROGENASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR L.DI COSTANZO,G.A.GOMEZ,D.W.CHRISTIANSON . 477 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20062.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 338 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 51 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 0.2 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 . 34 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 32.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.5 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 1 0 1 1 0 3 1 1 0 1 2 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 3 3 3 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 2 3 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 3 0 1 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 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 0 180 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 128.3 54.4 10.1 67.3 2 4 A P - 0 0 34 0, 0.0 32,-0.2 0, 0.0 31,-0.1 -0.454 360.0-113.0 -65.1 124.7 51.8 12.9 67.1 3 5 A V E -a 34 0A 77 30,-0.7 32,-2.7 -2,-0.3 2,-0.6 -0.230 19.5-139.4 -60.1 143.4 52.1 15.1 70.2 4 6 A Q E -a 35 0A 95 30,-0.2 32,-0.2 -3,-0.1 -1,-0.1 -0.930 23.6-139.6-109.2 111.6 49.2 15.1 72.7 5 7 A H - 0 0 20 30,-2.8 11,-0.2 -2,-0.6 2,-0.2 -0.385 5.9-143.9 -78.1 145.4 48.6 18.6 74.0 6 8 A P - 0 0 31 0, 0.0 9,-0.2 0, 0.0 2,-0.2 -0.578 23.3-113.0 -97.3 164.6 47.7 19.7 77.5 7 9 A M E -C 14 0B 5 7,-2.1 7,-3.2 -2,-0.2 2,-0.6 -0.554 21.6-127.4 -92.6 163.1 45.3 22.5 78.4 8 10 A Y E +CD 13 202B 5 194,-2.3 194,-2.9 5,-0.2 2,-0.4 -0.902 41.2 160.8-116.1 102.1 46.6 25.7 80.1 9 11 A I E > -C 12 0B 15 3,-1.8 3,-0.6 -2,-0.6 192,-0.1 -0.984 59.9 -8.3-129.2 129.1 44.5 26.4 83.2 10 12 A D T 3 S- 0 0 24 -2,-0.4 187,-0.2 1,-0.2 -1,-0.2 0.899 128.6 -47.0 56.6 48.2 45.4 28.6 86.2 11 13 A G T 3 S+ 0 0 21 189,-0.4 2,-0.3 185,-0.2 -1,-0.2 0.618 122.6 73.2 76.2 14.9 49.0 29.3 85.3 12 14 A Q E < S-C 9 0B 121 -3,-0.6 -3,-1.8 2,-0.0 2,-0.3 -0.993 82.3-104.2-155.7 153.7 50.1 25.8 84.4 13 15 A F E -C 8 0B 63 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.641 36.3-153.6 -79.4 137.7 49.7 23.2 81.7 14 16 A V E -C 7 0B 59 -7,-3.2 -7,-2.1 -2,-0.3 2,-0.3 -0.969 11.6-128.6-118.8 124.3 47.4 20.4 82.8 15 17 A T - 0 0 82 -2,-0.5 2,-0.3 -9,-0.2 -10,-0.1 -0.525 27.6-117.2 -73.0 130.0 47.7 16.9 81.3 16 18 A W - 0 0 39 -2,-0.3 -1,-0.1 -11,-0.2 -12,-0.0 -0.505 24.2-170.7 -70.4 126.9 44.4 15.5 80.0 17 19 A R + 0 0 208 -2,-0.3 2,-0.1 20,-0.0 -1,-0.1 0.106 50.3 109.4-104.5 19.9 43.2 12.4 81.9 18 20 A G - 0 0 25 2,-0.1 21,-0.1 1,-0.1 -2,-0.0 -0.434 67.1-135.4 -91.0 170.0 40.4 11.5 79.5 19 21 A D S S+ 0 0 163 -2,-0.1 2,-0.4 19,-0.1 -1,-0.1 0.645 81.6 79.6 -97.4 -19.6 40.2 8.6 77.0 20 22 A A + 0 0 49 18,-0.1 18,-1.6 2,-0.0 2,-0.3 -0.770 55.3 174.7 -97.4 134.0 38.9 10.6 74.1 21 23 A W E -B 37 0A 72 -2,-0.4 2,-0.5 16,-0.2 -2,-0.0 -0.846 25.3-131.1-128.9 165.7 41.2 12.8 71.9 22 24 A I E -B 36 0A 23 14,-2.5 14,-1.9 -2,-0.3 2,-0.2 -0.984 22.7-132.0-122.3 122.7 40.6 14.8 68.7 23 25 A D E -B 35 0A 85 -2,-0.5 2,-0.6 12,-0.2 12,-0.2 -0.512 11.2-148.1 -75.0 140.2 43.1 14.4 65.8 24 26 A V E -B 34 0A 1 10,-3.0 9,-2.6 -2,-0.2 10,-1.2 -0.954 20.8-157.2-109.9 118.9 44.5 17.5 64.2 25 27 A V E -B 32 0A 52 -2,-0.6 7,-0.2 7,-0.2 6,-0.0 -0.774 21.7-122.9-106.0 142.3 45.1 17.0 60.5 26 28 A N >> - 0 0 18 5,-2.7 4,-3.6 -2,-0.3 3,-0.7 -0.696 23.8-149.1 -77.0 115.0 47.4 18.7 58.0 27 29 A P T 34 S+ 0 0 1 0, 0.0 334,-1.4 0, 0.0 299,-0.2 0.553 92.8 57.5 -63.9 -8.3 44.9 19.8 55.3 28 30 A A T 34 S+ 0 0 5 62,-0.3 286,-0.1 332,-0.2 334,-0.1 0.815 127.4 10.9 -90.9 -34.1 47.6 19.4 52.7 29 31 A T T <4 S- 0 0 53 -3,-0.7 331,-0.1 2,-0.2 3,-0.1 0.555 90.9-125.5-119.3 -17.1 48.4 15.7 53.3 30 32 A E < + 0 0 72 -4,-3.6 2,-0.2 1,-0.3 329,-0.0 0.609 60.8 145.1 76.2 14.4 45.7 14.5 55.6 31 33 A A - 0 0 50 -5,-0.4 -5,-2.7 1,-0.1 2,-0.7 -0.602 57.8-110.5 -85.7 145.4 48.3 13.3 58.1 32 34 A V E + B 0 25A 58 -2,-0.2 -7,-0.2 -7,-0.2 3,-0.1 -0.636 37.8 173.5 -77.2 113.7 47.7 13.5 61.9 33 35 A I E - 0 0 29 -9,-2.6 -30,-0.7 -2,-0.7 2,-0.3 0.701 61.0 -17.8 -94.5 -21.2 50.0 16.2 63.2 34 36 A S E -aB 3 24A 1 -10,-1.2 -10,-3.0 -32,-0.2 2,-0.3 -0.983 55.3-126.6-171.4 171.6 48.8 16.3 66.8 35 37 A R E -aB 4 23A 62 -32,-2.7 -30,-2.8 -2,-0.3 -12,-0.2 -0.987 16.1-169.0-134.8 143.2 46.0 15.5 69.2 36 38 A I E - B 0 22A 1 -14,-1.9 -14,-2.5 -2,-0.3 -2,-0.0 -0.908 35.6 -89.7-127.3 156.5 44.1 17.6 71.7 37 39 A P E - B 0 21A 0 0, 0.0 2,-1.7 0, 0.0 -16,-0.2 -0.281 27.0-124.5 -66.4 151.3 41.7 16.6 74.5 38 40 A D - 0 0 26 -18,-1.6 167,-0.2 167,-0.1 -18,-0.1 -0.562 48.0-156.2 -90.5 66.5 38.0 16.2 73.8 39 41 A G - 0 0 0 -2,-1.7 167,-0.5 165,-0.8 171,-0.4 0.071 7.3-146.5 -46.3 153.7 37.5 18.7 76.6 40 42 A Q >> - 0 0 66 169,-0.1 4,-1.5 165,-0.1 3,-1.2 -0.735 32.7 -95.8-120.5 169.6 34.2 18.9 78.6 41 43 A A H 3> S+ 0 0 26 1,-0.3 4,-2.3 -2,-0.2 5,-0.2 0.860 121.9 63.6 -50.5 -39.1 32.2 21.6 80.3 42 44 A E H 3> S+ 0 0 126 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.870 101.9 49.5 -53.9 -41.6 34.0 20.7 83.5 43 45 A D H <> S+ 0 0 22 -3,-1.2 4,-1.6 1,-0.2 -1,-0.2 0.900 108.7 51.5 -66.8 -42.5 37.3 21.7 82.0 44 46 A A H X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.2 -2,-0.2 0.886 107.6 54.4 -62.6 -37.9 35.9 25.1 80.9 45 47 A R H X S+ 0 0 107 -4,-2.3 4,-3.1 1,-0.2 -1,-0.2 0.870 104.0 53.8 -65.4 -37.5 34.6 25.7 84.4 46 48 A K H X S+ 0 0 134 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.905 111.4 45.7 -63.3 -40.1 38.0 25.2 86.0 47 49 A A H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.919 114.3 48.4 -68.1 -43.1 39.5 27.8 83.6 48 50 A I H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.918 110.3 50.8 -64.1 -43.3 36.6 30.2 84.3 49 51 A D H X S+ 0 0 46 -4,-3.1 4,-2.1 1,-0.2 -1,-0.2 0.878 111.7 48.0 -63.1 -36.8 36.9 29.7 88.0 50 52 A A H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.864 110.4 51.5 -69.9 -37.3 40.6 30.5 87.9 51 53 A A H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.903 110.0 50.5 -64.9 -40.2 40.0 33.5 85.7 52 54 A E H < S+ 0 0 80 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.918 108.6 51.1 -64.4 -44.9 37.5 34.7 88.3 53 55 A R H < S+ 0 0 144 -4,-2.1 4,-0.4 1,-0.2 -1,-0.2 0.851 115.6 42.4 -62.3 -34.0 39.9 34.3 91.2 54 56 A A H X S+ 0 0 10 -4,-1.7 4,-1.9 1,-0.1 -1,-0.2 0.724 93.9 82.3 -86.4 -21.6 42.6 36.3 89.3 55 57 A Q H X S+ 0 0 24 -4,-1.7 4,-3.2 1,-0.2 5,-0.3 0.867 85.8 52.4 -55.2 -47.7 40.5 39.1 87.9 56 58 A P H > S+ 0 0 78 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.930 114.2 42.9 -57.1 -46.9 40.3 41.5 91.0 57 59 A E H > S+ 0 0 150 -4,-0.4 4,-0.6 2,-0.2 -2,-0.2 0.852 115.3 51.8 -65.6 -35.7 44.1 41.5 91.5 58 60 A W H >< S+ 0 0 3 -4,-1.9 3,-1.0 2,-0.2 -1,-0.2 0.942 111.6 44.0 -67.6 -48.6 44.6 41.9 87.7 59 61 A E H 3< S+ 0 0 65 -4,-3.2 -2,-0.2 109,-0.3 -1,-0.2 0.834 107.4 62.1 -66.4 -29.4 42.2 44.8 87.4 60 62 A A H 3< S+ 0 0 81 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.709 84.2 95.0 -69.6 -19.9 43.8 46.4 90.5 61 63 A L S << S- 0 0 47 -3,-1.0 5,-0.1 -4,-0.6 -3,-0.0 -0.496 94.5 -98.5 -71.3 142.0 47.1 46.6 88.7 62 64 A P >> - 0 0 66 0, 0.0 4,-1.3 0, 0.0 3,-1.2 -0.307 34.1-116.8 -57.1 146.5 47.8 50.0 87.1 63 65 A A H 3> S+ 0 0 18 1,-0.3 4,-2.7 2,-0.2 3,-0.3 0.866 113.8 60.2 -56.3 -38.3 47.0 49.7 83.3 64 66 A I H 3> S+ 0 0 49 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.796 102.4 53.3 -62.1 -27.6 50.6 50.4 82.4 65 67 A E H <> S+ 0 0 91 -3,-1.2 4,-2.0 2,-0.2 -1,-0.2 0.847 108.2 48.9 -76.0 -33.3 51.6 47.3 84.3 66 68 A R H X S+ 0 0 6 -4,-1.3 4,-2.1 -3,-0.3 -2,-0.2 0.940 110.6 51.1 -69.4 -42.1 49.1 45.2 82.3 67 69 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.892 105.6 57.3 -59.2 -38.8 50.5 46.7 79.1 68 70 A S H X S+ 0 0 50 -4,-1.7 4,-1.3 1,-0.2 -1,-0.2 0.951 105.9 48.8 -58.3 -47.2 53.9 45.8 80.4 69 71 A W H X S+ 0 0 53 -4,-2.0 4,-1.3 1,-0.2 3,-0.4 0.905 109.0 53.5 -59.6 -38.4 52.8 42.1 80.6 70 72 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.872 104.4 55.5 -64.5 -35.9 51.4 42.3 77.1 71 73 A R H X S+ 0 0 99 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.801 103.3 54.2 -67.6 -29.1 54.7 43.6 75.7 72 74 A K H X S+ 0 0 98 -4,-1.3 4,-1.9 -3,-0.4 -1,-0.2 0.851 107.7 52.7 -72.1 -32.8 56.5 40.6 77.1 73 75 A I H X S+ 0 0 1 -4,-1.3 4,-1.9 2,-0.2 -2,-0.2 0.955 110.4 44.3 -67.7 -49.1 54.1 38.4 75.3 74 76 A S H X S+ 0 0 1 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.846 112.1 53.9 -65.0 -32.8 54.6 40.0 71.9 75 77 A A H X S+ 0 0 43 -4,-1.7 4,-1.7 1,-0.2 -1,-0.2 0.895 108.4 50.5 -66.9 -37.4 58.4 40.0 72.4 76 78 A G H X S+ 0 0 10 -4,-1.9 4,-0.9 1,-0.2 -2,-0.2 0.865 108.4 52.6 -66.7 -35.9 58.1 36.3 73.1 77 79 A I H >< S+ 0 0 0 -4,-1.9 3,-0.6 2,-0.2 7,-0.2 0.902 106.7 51.0 -66.5 -44.1 56.1 35.8 69.9 78 80 A R H >< S+ 0 0 105 -4,-2.1 3,-1.5 1,-0.2 4,-0.3 0.901 105.6 57.5 -61.8 -39.4 58.7 37.5 67.7 79 81 A E H 3< S+ 0 0 166 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.773 117.2 33.8 -60.3 -28.8 61.5 35.3 69.3 80 82 A R T S+ 0 0 34 -3,-1.5 4,-2.8 1,-0.2 5,-0.2 0.919 73.9 43.8 -50.6 -59.1 58.1 33.7 64.8 82 84 A S H > S+ 0 0 101 -4,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.895 114.2 51.8 -57.9 -40.5 59.3 31.1 62.3 83 85 A E H > S+ 0 0 92 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.939 113.8 43.4 -60.5 -47.0 58.4 28.2 64.7 84 86 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 -7,-0.2 -2,-0.2 0.856 110.7 55.4 -67.4 -36.9 54.9 29.6 65.1 85 87 A S H X S+ 0 0 7 -4,-2.8 4,-2.7 -5,-0.2 -1,-0.2 0.881 106.3 50.9 -63.9 -39.0 54.5 30.3 61.4 86 88 A A H X S+ 0 0 57 -4,-2.0 4,-3.0 2,-0.2 -1,-0.2 0.868 107.2 53.9 -67.2 -36.3 55.3 26.7 60.5 87 89 A L H X S+ 0 0 40 -4,-1.4 4,-2.2 2,-0.2 5,-0.4 0.908 111.5 46.1 -63.2 -40.1 52.7 25.5 63.0 88 90 A I H X>S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 6,-0.6 0.909 113.2 47.8 -68.3 -44.4 50.2 27.8 61.2 89 91 A V H X5S+ 0 0 8 -4,-2.7 4,-1.4 3,-0.2 -2,-0.2 0.944 114.0 49.4 -59.4 -48.6 51.3 26.6 57.7 90 92 A E H <5S+ 0 0 71 -4,-3.0 -62,-0.3 1,-0.2 -2,-0.2 0.870 125.4 22.9 -59.9 -45.6 51.1 23.0 58.9 91 93 A E H <5S+ 0 0 1 -4,-2.2 -2,-0.2 -65,-0.2 -3,-0.2 0.785 127.9 43.4 -96.6 -31.4 47.6 23.0 60.5 92 94 A G H <5S- 0 0 7 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.2 0.663 93.4-136.0 -89.1 -17.9 45.9 26.0 58.8 93 95 A G << + 0 0 2 -4,-1.4 2,-0.2 -5,-0.5 -4,-0.2 0.697 53.8 141.4 72.2 18.0 47.1 25.2 55.3 94 96 A K - 0 0 3 -6,-0.6 -1,-0.2 230,-0.1 -2,-0.1 -0.641 58.0 -92.8 -93.0 154.4 48.0 28.8 54.5 95 97 A I > - 0 0 29 -2,-0.2 4,-2.3 227,-0.1 3,-0.5 -0.237 33.5-112.0 -64.7 151.5 51.1 29.7 52.5 96 98 A Q H > S+ 0 0 63 219,-0.4 4,-2.5 222,-0.3 5,-0.2 0.856 114.7 53.7 -49.3 -46.6 54.4 30.5 54.3 97 99 A Q H > S+ 0 0 85 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.887 111.0 46.3 -60.8 -39.4 54.3 34.2 53.3 98 100 A L H > S+ 0 0 34 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.892 110.9 52.1 -71.1 -39.0 50.9 34.7 54.8 99 101 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.917 109.0 50.2 -63.4 -43.6 51.7 32.8 58.0 100 102 A E H X S+ 0 0 115 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.884 110.9 49.3 -62.2 -39.1 54.8 34.9 58.6 101 103 A V H X S+ 0 0 78 -4,-1.6 4,-2.8 -5,-0.2 5,-0.2 0.886 108.5 54.1 -67.7 -37.7 52.8 38.1 58.1 102 104 A E H X S+ 0 0 5 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.917 110.1 45.7 -63.6 -42.9 50.1 36.8 60.6 103 105 A V H X S+ 0 0 1 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.939 115.8 45.1 -66.4 -46.9 52.7 36.2 63.3 104 106 A A H X S+ 0 0 50 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.926 114.5 49.1 -62.1 -45.3 54.4 39.5 62.9 105 107 A F H X S+ 0 0 39 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.874 107.5 55.5 -61.6 -39.3 51.1 41.4 62.7 106 108 A T H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.899 108.6 47.4 -61.4 -41.4 49.9 39.6 65.8 107 109 A A H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.892 113.7 47.5 -67.8 -39.7 52.9 40.9 67.7 108 110 A D H X S+ 0 0 76 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.886 110.6 52.7 -67.7 -38.3 52.4 44.4 66.4 109 111 A Y H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.920 107.2 51.1 -63.0 -45.6 48.7 44.3 67.3 110 112 A I H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.931 112.2 47.3 -59.0 -44.0 49.4 43.2 70.8 111 113 A D H X S+ 0 0 34 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.911 109.9 52.8 -63.7 -43.1 51.9 46.2 71.2 112 114 A Y H < S+ 0 0 37 -4,-2.6 3,-0.5 1,-0.2 -1,-0.2 0.919 110.9 47.1 -58.3 -44.6 49.4 48.6 69.7 113 115 A M H >< S+ 0 0 0 -4,-2.5 3,-1.7 1,-0.2 4,-0.2 0.851 103.9 60.7 -67.0 -34.8 46.7 47.5 72.2 114 116 A A H >< S+ 0 0 0 -4,-2.0 3,-1.6 1,-0.3 -1,-0.2 0.822 93.2 68.6 -61.1 -29.4 49.1 47.8 75.1 115 117 A E T 3< S+ 0 0 95 -4,-1.2 3,-0.5 -3,-0.5 -1,-0.3 0.610 82.7 72.5 -66.2 -13.6 49.4 51.5 74.2 116 118 A W T X> + 0 0 44 -3,-1.7 3,-2.5 -4,-0.2 4,-1.6 0.654 68.9 100.1 -75.8 -14.3 45.8 52.1 75.3 117 119 A A T <4 S+ 0 0 8 -3,-1.6 -54,-0.2 1,-0.3 -1,-0.2 0.819 92.8 26.6 -38.1 -55.0 46.8 51.7 79.0 118 120 A R T 34 S+ 0 0 198 -3,-0.5 -1,-0.3 1,-0.1 -2,-0.1 0.250 120.8 60.8 -97.4 13.9 47.0 55.4 79.8 119 121 A R T <4 + 0 0 156 -3,-2.5 2,-0.4 2,-0.0 -2,-0.2 0.680 65.3 97.0-117.5 -20.9 44.6 56.5 77.1 120 122 A Y < - 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0 0 10 -4,-3.1 2,-1.2 -5,-0.1 -28,-0.1 -0.529 63.0-151.4 -71.9 125.0 26.6 51.1 51.0 429 431 A K + 0 0 115 -2,-0.4 2,-0.3 -30,-0.2 21,-0.1 -0.565 52.3 117.1 -96.5 71.1 25.3 49.5 54.2 430 432 A F S S- 0 0 12 -2,-1.2 -21,-0.2 19,-0.1 -20,-0.1 -0.915 72.8-123.1-135.9 159.9 28.5 47.9 55.5 431 433 A G S S+ 0 0 27 -23,-1.6 2,-0.3 -2,-0.3 -21,-0.2 0.709 101.7 25.3 -73.3 -19.9 30.8 48.2 58.4 432 434 A E E -o 410 0D 20 -23,-0.8 -21,-0.9 15,-0.1 2,-0.4 -0.999 59.6-172.3-147.0 143.0 33.6 48.9 56.0 433 435 A T E -o 411 0D 47 -2,-0.3 2,-0.4 -23,-0.2 -21,-0.3 -0.960 11.0-159.4-137.8 116.3 34.0 50.3 52.5 434 436 A Y E -o 412 0D 21 -23,-2.8 -21,-2.4 -2,-0.4 2,-0.5 -0.812 7.2-158.4 -96.9 134.3 37.4 50.2 50.7 435 437 A I E -o 413 0D 54 -2,-0.4 -21,-0.2 -23,-0.2 3,-0.1 -0.958 67.9 -19.7-120.5 119.8 37.9 52.6 47.9 436 438 A N S S+ 0 0 56 -23,-2.2 2,-0.3 -2,-0.5 -1,-0.2 0.867 120.3 72.6 54.4 46.1 40.5 52.0 45.1 437 439 A R S S- 0 0 94 -24,-0.2 -1,-0.2 -3,-0.1 2,-0.1 -0.956 86.9 -80.6-170.1 168.7 42.5 49.5 47.2 438 440 A E - 0 0 77 -2,-0.3 2,-0.6 1,-0.1 -3,-0.1 -0.457 50.1 -95.5 -84.1 156.9 42.3 45.9 48.5 439 441 A N + 0 0 2 -169,-0.3 2,-0.2 -2,-0.1 -1,-0.1 -0.592 65.0 129.4 -77.5 114.8 40.4 44.8 51.6 440 442 A F - 0 0 102 -2,-0.6 2,-0.0 -156,-0.1 -2,-0.0 -0.711 48.9-131.3-164.8 106.7 42.5 44.6 54.8 441 443 A E - 0 0 20 -2,-0.2 2,-0.2 1,-0.1 6,-0.0 -0.311 18.5-126.9 -66.3 142.6 41.5 46.3 58.0 442 444 A A > - 0 0 47 1,-0.1 3,-1.7 -2,-0.0 5,-0.1 -0.561 17.2-122.8 -86.0 150.6 43.9 48.5 60.0 443 445 A M T 3 S+ 0 0 35 1,-0.3 17,-2.4 -2,-0.2 -1,-0.1 0.796 114.6 51.8 -65.2 -24.3 44.5 47.8 63.7 444 446 A Q T 3 S+ 0 0 131 15,-0.2 17,-0.4 16,-0.1 -1,-0.3 0.343 100.7 79.8 -91.8 6.0 43.4 51.4 64.5 445 447 A G S < S- 0 0 32 -3,-1.7 18,-0.4 15,-0.1 2,-0.3 0.067 86.3-108.4 -90.1-153.5 40.2 50.9 62.5 446 448 A F - 0 0 68 -15,-0.1 2,-1.1 16,-0.1 13,-0.2 -0.841 19.4-161.3-148.5 104.1 37.0 49.2 63.7 447 449 A H B +T 458 0H 1 11,-2.6 11,-2.0 -2,-0.3 2,-0.4 -0.759 35.4 145.5 -88.8 94.7 36.1 45.8 62.1 448 450 A A - 0 0 18 -2,-1.1 2,-0.2 9,-0.2 9,-0.2 -0.981 37.4-137.0-139.3 124.8 32.4 45.5 63.0 449 451 A G - 0 0 12 -2,-0.4 -40,-0.3 -201,-0.3 2,-0.1 -0.544 7.7-137.2 -90.0 145.9 29.7 43.9 60.8 450 452 A W E > S-S 408 0G 124 -42,-2.8 3,-2.3 -2,-0.2 -42,-0.9 -0.451 70.4 -7.5 -87.2 164.9 26.2 45.1 60.0 451 453 A R E > S-S 407 0G 95 1,-0.3 3,-1.1 2,-0.2 -44,-0.2 -0.164 137.3 -8.1 48.7-130.1 23.1 42.8 60.0 452 454 A K T 3 S+ 0 0 108 -46,-2.5 -1,-0.3 1,-0.2 -45,-0.2 0.500 115.8 87.4 -77.2 -0.8 24.1 39.1 60.4 453 455 A S T < S- 0 0 0 -3,-2.3 -203,-3.1 -47,-0.3 -202,-0.4 0.647 102.1 -70.8 -71.8 -13.1 27.8 39.8 60.1 454 456 A G E < -I 249 0B 11 -3,-1.1 2,-0.3 -205,-0.3 -205,-0.2 -0.977 34.2 -93.6 159.6-172.8 28.0 40.5 63.8 455 457 A I E S-I 248 0B 69 -207,-2.0 -207,-1.8 -2,-0.3 -5,-0.1 -0.974 87.9 -11.3-144.6 129.8 27.4 42.3 67.1 456 458 A G S S- 0 0 27 -2,-0.3 -7,-0.3 -209,-0.2 2,-0.3 -0.395 82.3-134.2 72.6-156.9 29.9 44.7 68.6 457 459 A G - 0 0 8 5,-0.2 2,-0.3 -9,-0.2 -9,-0.2 -0.975 4.7-104.0-174.8-172.3 33.3 44.6 66.9 458 460 A A B +T 447 0H 18 -11,-2.0 -11,-2.6 -2,-0.3 5,-0.2 -0.901 58.8 36.2-136.6 162.8 37.1 44.5 67.1 459 461 A D S > S+ 0 0 2 -300,-0.3 4,-2.1 -2,-0.3 5,-0.2 0.230 83.0 29.4 80.7 158.2 40.2 46.7 66.7 460 462 A G H > S- 0 0 0 -17,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.081 111.7 -40.7 56.8-166.7 41.0 50.3 67.5 461 463 A K H > S+ 0 0 99 -17,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.904 139.5 49.5 -60.1 -46.1 39.5 52.4 70.3 462 464 A H H > S+ 0 0 94 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.863 109.7 52.0 -64.6 -36.1 36.0 51.1 69.7 463 465 A G H >< S+ 0 0 2 -4,-2.1 3,-0.9 -18,-0.4 4,-0.4 0.914 108.7 50.9 -65.5 -40.7 37.2 47.5 69.8 464 466 A L H >< S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.2 -2,-0.2 0.906 104.7 58.5 -61.6 -40.2 39.0 48.2 73.1 465 467 A H H >< S+ 0 0 53 -4,-2.1 3,-2.0 1,-0.3 -1,-0.2 0.681 85.6 75.6 -65.8 -18.6 35.8 49.6 74.5 466 468 A E T << S+ 0 0 31 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.780 96.6 52.6 -61.8 -23.9 33.9 46.4 73.9 467 469 A Y T < S+ 0 0 8 -3,-1.7 -326,-0.7 -4,-0.4 2,-0.3 0.229 102.2 73.4 -96.7 14.1 35.8 45.2 77.0 468 470 A L E < -K 140 0C 12 -3,-2.0 2,-0.3 -328,-0.2 -328,-0.2 -0.912 55.8-170.1-126.7 152.7 34.8 48.1 79.2 469 471 A Q E -K 139 0C 101 -330,-2.5 -330,-3.3 -2,-0.3 2,-0.2 -0.954 25.9-109.0-137.3 156.9 31.6 49.0 80.9 470 472 A T E -K 138 0C 85 -2,-0.3 2,-0.4 -332,-0.2 -332,-0.2 -0.587 17.2-167.1 -95.8 150.8 30.6 52.2 82.6 471 473 A Q E -K 137 0C 84 -334,-2.1 -334,-3.0 -2,-0.2 2,-0.7 -0.960 14.6-158.3-130.0 109.7 30.0 53.1 86.3 472 474 A V E -K 136 0C 58 -2,-0.4 2,-0.5 -336,-0.2 -336,-0.3 -0.834 7.0-163.0 -95.0 116.5 28.3 56.5 86.7 473 475 A V E -K 135 0C 45 -338,-3.9 -338,-3.1 -2,-0.7 2,-0.9 -0.889 8.7-159.7-103.6 122.2 28.9 58.0 90.1 474 476 A Y E -K 134 0C 146 -2,-0.5 2,-0.9 -340,-0.2 -340,-0.2 -0.835 14.8-169.9-100.4 96.3 26.6 60.8 91.3 475 477 A L E -K 133 0C 85 -342,-2.7 -342,-2.2 -2,-0.9 2,-0.6 -0.782 5.1-158.1 -95.1 105.0 28.7 62.5 94.0 476 478 A Q E K 132 0C 85 -2,-0.9 -344,-0.2 -344,-0.2 -345,-0.1 -0.727 360.0 360.0 -88.8 119.5 26.6 65.0 95.9 477 479 A S 0 0 150 -346,-1.2 -2,-0.1 -2,-0.6 -346,-0.0 -0.358 360.0 360.0 55.1 360.0 28.5 67.7 97.8