==== 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 03-OCT-06 2ILU . COMPND 2 MOLECULE: ALDEHYDE DEHYDROGENASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR L.DI COSTANZO,G.GOMEZ,D.W.CHRISTIANSON . 477 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19888.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 348 73.0 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 . 41 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 45 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 154 32.3 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 1 0 2 0 2 1 1 0 2 1 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 3 4 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 2 2 1 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 0 177 0, 0.0 2,-0.4 0, 0.0 32,-0.0 0.000 360.0 360.0 360.0 133.7 54.7 10.5 67.0 2 4 A P - 0 0 36 0, 0.0 32,-0.2 0, 0.0 31,-0.1 -0.337 360.0-126.1 -56.3 108.0 51.7 12.9 66.9 3 5 A V E -a 34 0A 78 30,-0.5 32,-3.2 -2,-0.4 2,-0.6 -0.155 11.7-133.2 -56.2 146.2 52.1 14.9 70.2 4 6 A Q E -a 35 0A 102 30,-0.2 32,-0.2 32,-0.0 -1,-0.1 -0.930 20.9-142.8-108.2 111.9 49.2 15.1 72.7 5 7 A H - 0 0 20 30,-2.9 11,-0.2 -2,-0.6 2,-0.2 -0.459 5.7-149.0 -78.1 141.2 48.5 18.6 74.0 6 8 A P - 0 0 32 0, 0.0 9,-0.2 0, 0.0 2,-0.2 -0.597 27.3-104.8 -97.7 164.9 47.4 19.4 77.6 7 9 A M E -C 14 0B 5 7,-1.8 7,-2.9 -2,-0.2 2,-0.7 -0.507 23.8-125.4 -87.4 160.2 45.1 22.4 78.4 8 10 A Y E +CD 13 202B 4 194,-2.4 194,-3.3 5,-0.2 2,-0.3 -0.882 43.3 157.4-110.6 101.1 46.4 25.6 79.9 9 11 A I E > -C 12 0B 17 3,-1.6 3,-0.9 -2,-0.7 192,-0.1 -0.954 58.1 -7.1-125.8 141.9 44.5 26.4 83.1 10 12 A D T 3 S- 0 0 24 -2,-0.3 -1,-0.2 1,-0.2 187,-0.2 0.890 128.1 -48.1 40.8 60.1 45.3 28.5 86.2 11 13 A G T 3 S+ 0 0 25 189,-0.4 2,-0.3 185,-0.2 -1,-0.2 0.726 123.4 76.6 59.7 29.1 48.9 29.3 85.2 12 14 A Q E < S-C 9 0B 124 -3,-0.9 -3,-1.6 2,-0.0 2,-0.1 -0.890 79.7-110.5-168.1 133.9 49.9 25.7 84.4 13 15 A F E -C 8 0B 58 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.444 35.3-157.0 -63.4 138.5 49.6 23.1 81.7 14 16 A V E -C 7 0B 61 -7,-2.9 -7,-1.8 -2,-0.1 2,-0.4 -0.985 14.6-125.1-125.6 122.4 47.4 20.2 82.8 15 17 A T - 0 0 79 -2,-0.5 2,-0.4 -9,-0.2 -10,-0.1 -0.486 27.2-123.2 -67.0 119.3 47.5 16.8 81.3 16 18 A W - 0 0 37 -2,-0.4 -1,-0.1 -11,-0.2 22,-0.0 -0.484 24.7-173.8 -65.1 117.9 44.1 15.6 80.0 17 19 A R + 0 0 203 -2,-0.4 -1,-0.1 20,-0.0 -2,-0.0 0.659 44.3 117.4 -87.2 -17.2 43.1 12.3 81.7 18 20 A G - 0 0 24 1,-0.1 21,-0.1 2,-0.0 -2,-0.0 0.112 68.2-126.7 -46.5 163.0 39.9 11.7 79.7 19 21 A D S S+ 0 0 166 19,-0.1 2,-0.3 18,-0.0 -1,-0.1 0.759 83.2 73.3 -87.3 -27.1 39.6 8.6 77.4 20 22 A A - 0 0 53 18,-0.1 18,-1.2 2,-0.0 2,-0.3 -0.649 58.9-169.6 -93.9 147.2 38.6 10.4 74.1 21 23 A W E -B 37 0A 76 -2,-0.3 2,-0.5 16,-0.2 -2,-0.0 -0.986 18.2-135.0-136.5 145.9 40.9 12.4 71.8 22 24 A I E -B 36 0A 18 14,-3.1 14,-2.4 -2,-0.3 2,-0.4 -0.889 24.4-134.5-101.5 122.7 40.4 14.7 68.9 23 25 A D E -B 35 0A 82 -2,-0.5 2,-0.5 12,-0.2 12,-0.2 -0.647 10.1-150.7 -80.2 125.6 42.9 14.2 65.9 24 26 A V E -B 34 0A 0 10,-2.8 9,-1.7 -2,-0.4 10,-1.2 -0.840 21.1-166.0 -92.9 126.1 44.4 17.3 64.4 25 27 A V E -B 32 0A 47 -2,-0.5 7,-0.2 7,-0.2 3,-0.0 -0.761 25.4-117.1-116.4 160.3 45.3 16.9 60.7 26 28 A N > - 0 0 12 5,-1.9 4,-3.5 -2,-0.3 5,-0.2 -0.838 18.9-150.4 -92.2 106.8 47.3 18.6 58.0 27 29 A P T 4 S+ 0 0 3 0, 0.0 334,-1.3 0, 0.0 299,-0.2 0.752 95.5 47.0 -47.7 -26.1 44.9 19.8 55.2 28 30 A A T 4 S+ 0 0 4 62,-0.4 286,-0.1 332,-0.2 334,-0.1 0.977 127.7 19.6 -80.3 -62.6 47.8 19.4 52.7 29 31 A T T 4 S- 0 0 62 2,-0.1 331,-0.2 331,-0.1 3,-0.1 0.781 92.6-138.9 -77.0 -30.6 49.3 15.9 53.5 30 32 A E < + 0 0 75 -4,-3.5 2,-0.2 1,-0.3 330,-0.0 0.578 57.1 130.1 79.8 14.1 46.1 14.7 55.3 31 33 A A - 0 0 53 -5,-0.2 -5,-1.9 1,-0.1 2,-0.7 -0.558 69.4 -91.2 -96.7 162.6 48.2 13.0 58.1 32 34 A V E + B 0 25A 62 -7,-0.2 -7,-0.2 -2,-0.2 3,-0.1 -0.635 41.3 173.0 -77.3 109.6 47.8 13.3 61.9 33 35 A I E - 0 0 28 -9,-1.7 -30,-0.5 -2,-0.7 2,-0.3 0.641 63.1 -24.8 -90.8 -16.7 50.1 16.1 63.1 34 36 A S E -aB 3 24A 1 -10,-1.2 -10,-2.8 -32,-0.2 2,-0.4 -0.963 57.3-117.9-179.1 171.5 49.0 16.2 66.8 35 37 A R E -aB 4 23A 63 -32,-3.2 -30,-2.9 -2,-0.3 -12,-0.2 -0.991 16.6-166.6-132.8 139.0 46.2 15.4 69.2 36 38 A I E - B 0 22A 1 -14,-2.4 -14,-3.1 -2,-0.4 -2,-0.0 -0.939 33.6 -96.4-122.7 146.4 44.1 17.5 71.6 37 39 A P E - B 0 21A 0 0, 0.0 2,-1.0 0, 0.0 -16,-0.2 -0.164 27.1-124.6 -55.3 149.6 41.8 16.5 74.4 38 40 A D - 0 0 25 -18,-1.2 167,-0.2 167,-0.1 -18,-0.1 -0.479 46.5-159.3 -92.0 56.7 38.0 16.2 73.7 39 41 A G B -j 205 0C 0 -2,-1.0 167,-0.5 165,-0.6 171,-0.4 0.189 7.8-151.0 -38.3 151.4 37.4 18.6 76.6 40 42 A Q >> - 0 0 63 169,-0.1 3,-1.9 165,-0.1 4,-1.4 -0.802 34.8 -89.0-125.1 167.0 34.1 18.9 78.4 41 43 A A H 3> S+ 0 0 24 1,-0.3 4,-2.2 -2,-0.3 3,-0.4 0.869 122.8 60.1 -39.6 -52.7 32.1 21.6 80.2 42 44 A E H 3> S+ 0 0 117 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.809 103.1 53.0 -49.4 -35.2 33.8 20.7 83.5 43 45 A D H <> S+ 0 0 5 -3,-1.9 4,-1.7 2,-0.2 -1,-0.3 0.938 107.5 50.0 -64.9 -47.6 37.2 21.6 81.9 44 46 A A H X S+ 0 0 0 -4,-1.4 4,-2.6 -3,-0.4 -2,-0.2 0.869 108.9 53.5 -57.4 -41.1 35.9 25.0 80.8 45 47 A R H X S+ 0 0 114 -4,-2.2 4,-3.4 2,-0.2 5,-0.3 0.876 102.2 56.6 -63.4 -41.8 34.7 25.7 84.3 46 48 A K H X S+ 0 0 112 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.943 112.4 43.5 -54.2 -45.6 38.0 24.9 85.9 47 49 A A H X S+ 0 0 0 -4,-1.7 4,-2.9 2,-0.2 -2,-0.2 0.908 114.0 49.8 -64.4 -45.6 39.4 27.6 83.6 48 50 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.909 110.1 50.3 -61.2 -44.2 36.5 30.1 84.3 49 51 A D H X S+ 0 0 54 -4,-3.4 4,-2.6 2,-0.2 -1,-0.2 0.858 112.5 47.4 -62.7 -36.5 36.9 29.7 88.0 50 52 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 -5,-0.3 -2,-0.2 0.926 111.3 50.4 -68.2 -46.1 40.6 30.3 87.7 51 53 A A H X S+ 0 0 0 -4,-2.9 4,-1.2 1,-0.2 -2,-0.2 0.884 112.5 49.0 -56.7 -40.4 39.9 33.4 85.5 52 54 A E H < S+ 0 0 79 -4,-2.6 3,-0.4 2,-0.2 -2,-0.2 0.922 109.4 49.7 -67.0 -48.2 37.4 34.5 88.2 53 55 A R H < S+ 0 0 143 -4,-2.6 4,-0.4 1,-0.2 -2,-0.2 0.882 116.4 43.4 -58.8 -38.8 39.8 34.1 91.1 54 56 A A H X S+ 0 0 13 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.650 93.4 82.9 -82.5 -17.2 42.5 36.0 89.3 55 57 A Q H X S+ 0 0 26 -4,-1.2 4,-2.7 -3,-0.4 5,-0.3 0.873 85.0 53.6 -58.0 -47.5 40.4 38.9 87.9 56 58 A P H > S+ 0 0 78 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.955 114.5 40.3 -54.9 -55.3 40.3 41.2 91.0 57 59 A E H > S+ 0 0 150 -4,-0.4 4,-0.8 2,-0.2 -2,-0.2 0.890 114.2 53.7 -61.1 -41.9 44.1 41.4 91.5 58 60 A W H >< S+ 0 0 4 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.932 112.5 43.7 -58.4 -47.6 44.7 41.6 87.7 59 61 A E H 3< S+ 0 0 59 -4,-2.7 -1,-0.2 109,-0.3 -2,-0.2 0.860 105.2 63.3 -65.9 -35.9 42.3 44.6 87.4 60 62 A A H 3< S+ 0 0 81 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.682 84.7 97.7 -62.3 -18.1 43.8 46.2 90.6 61 63 A L S << S- 0 0 49 -3,-1.0 5,-0.1 -4,-0.8 -3,-0.0 -0.523 93.3-100.4 -70.7 137.2 47.1 46.4 88.6 62 64 A P >> - 0 0 65 0, 0.0 4,-1.5 0, 0.0 3,-1.3 -0.343 33.6-116.7 -56.7 139.0 47.7 49.8 87.1 63 65 A A H 3> S+ 0 0 19 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.851 115.0 59.3 -44.6 -43.3 46.8 49.6 83.4 64 66 A I H 3> S+ 0 0 56 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.859 102.8 52.1 -56.3 -39.5 50.5 50.4 82.4 65 67 A E H <> S+ 0 0 92 -3,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.899 109.1 49.6 -64.4 -41.6 51.6 47.2 84.3 66 68 A R H X S+ 0 0 7 -4,-1.5 4,-2.1 1,-0.2 -2,-0.2 0.917 108.7 53.0 -62.9 -42.1 49.1 45.1 82.4 67 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.901 104.1 57.9 -58.4 -39.4 50.4 46.6 79.2 68 70 A S H X S+ 0 0 52 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.931 104.4 50.0 -56.3 -47.8 53.9 45.6 80.3 69 71 A W H X S+ 0 0 52 -4,-1.8 4,-1.7 1,-0.2 3,-0.3 0.938 108.4 53.7 -56.6 -46.3 52.8 42.0 80.5 70 72 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.868 104.8 54.4 -56.7 -39.1 51.3 42.2 77.0 71 73 A R H X S+ 0 0 96 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.881 104.2 54.5 -64.5 -36.0 54.6 43.5 75.6 72 74 A K H X S+ 0 0 90 -4,-1.7 4,-2.2 -3,-0.3 -1,-0.2 0.892 108.5 50.1 -61.7 -39.1 56.4 40.4 77.1 73 75 A I H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.916 110.8 47.0 -65.5 -45.2 53.9 38.2 75.2 74 76 A S H X S+ 0 0 1 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.901 111.8 52.2 -62.8 -39.7 54.4 40.0 71.9 75 77 A A H X S+ 0 0 39 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.894 108.1 51.4 -61.6 -39.8 58.2 39.8 72.5 76 78 A G H X S+ 0 0 9 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.902 107.7 52.7 -63.3 -43.5 57.9 36.1 73.1 77 79 A I H >< S+ 0 0 0 -4,-2.3 3,-0.6 1,-0.2 7,-0.2 0.897 107.9 50.0 -60.2 -43.9 55.9 35.6 69.8 78 80 A R H >< S+ 0 0 101 -4,-2.1 3,-1.9 1,-0.2 4,-0.3 0.919 105.1 56.9 -61.7 -44.3 58.6 37.4 67.7 79 81 A E H 3< S+ 0 0 161 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.740 119.2 33.6 -57.6 -23.6 61.4 35.3 69.2 80 82 A R T S+ 0 0 35 -3,-1.9 4,-3.1 1,-0.2 5,-0.2 0.922 76.1 44.5 -50.4 -57.6 57.9 33.7 64.8 82 84 A S H > S+ 0 0 97 -4,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.886 112.4 52.0 -57.2 -44.9 59.1 30.9 62.4 83 85 A E H > S+ 0 0 99 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.929 115.6 41.8 -57.6 -46.4 58.1 28.1 64.8 84 86 A I H X S+ 0 0 0 -4,-2.5 4,-2.1 -7,-0.2 -2,-0.2 0.882 112.4 53.5 -69.8 -40.4 54.6 29.6 65.1 85 87 A S H X S+ 0 0 7 -4,-3.1 4,-3.2 1,-0.2 -2,-0.2 0.941 106.9 52.0 -58.9 -49.3 54.3 30.3 61.4 86 88 A A H X S+ 0 0 59 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.810 108.2 52.2 -57.1 -34.3 55.2 26.7 60.5 87 89 A L H X S+ 0 0 42 -4,-1.2 4,-2.5 2,-0.2 5,-0.4 0.909 110.8 47.2 -67.9 -42.5 52.5 25.5 62.9 88 90 A I H X>S+ 0 0 1 -4,-2.1 4,-2.7 2,-0.2 5,-0.6 0.944 114.7 46.4 -62.3 -49.0 49.9 27.8 61.2 89 91 A V H X5S+ 0 0 9 -4,-3.2 4,-2.1 3,-0.2 -2,-0.2 0.954 113.6 49.7 -56.0 -53.9 51.1 26.6 57.8 90 92 A E H <5S+ 0 0 64 -4,-3.0 -62,-0.4 1,-0.2 -2,-0.2 0.929 124.6 24.1 -51.2 -61.9 51.0 23.0 58.9 91 93 A E H <5S+ 0 0 1 -4,-2.5 -1,-0.2 -65,-0.2 -2,-0.2 0.775 130.0 41.4 -81.3 -28.9 47.5 22.8 60.4 92 94 A G H <5S- 0 0 4 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.2 0.672 93.8-138.2 -91.7 -19.7 45.8 25.7 58.6 93 95 A G << + 0 0 0 -4,-2.1 2,-0.3 -5,-0.6 231,-0.2 0.827 48.8 147.6 68.2 30.1 47.3 25.0 55.2 94 96 A K - 0 0 2 -6,-0.5 -1,-0.2 -5,-0.2 5,-0.1 -0.785 56.4 -90.2 -99.9 147.5 48.0 28.6 54.4 95 97 A I >> - 0 0 19 183,-0.6 4,-1.8 -2,-0.3 3,-0.9 -0.208 36.8-115.6 -54.9 138.3 50.9 29.8 52.3 96 98 A Q H 3> S+ 0 0 61 219,-0.5 4,-2.3 222,-0.3 5,-0.2 0.821 113.0 55.7 -40.6 -53.1 54.2 30.5 54.2 97 99 A Q H 3> S+ 0 0 80 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.896 109.7 48.2 -51.4 -44.0 54.3 34.2 53.3 98 100 A L H <> S+ 0 0 29 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.898 108.9 52.4 -63.7 -44.1 50.8 34.6 54.8 99 101 A A H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.940 109.4 49.0 -58.6 -49.5 51.6 32.7 58.0 100 102 A E H X S+ 0 0 105 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.911 111.9 49.3 -55.6 -46.9 54.7 34.9 58.7 101 103 A V H X S+ 0 0 88 -4,-2.0 4,-2.9 -5,-0.2 -1,-0.2 0.870 108.9 52.9 -62.1 -38.7 52.7 38.0 58.2 102 104 A E H X S+ 0 0 8 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.957 110.6 47.2 -61.2 -48.7 50.0 36.8 60.5 103 105 A V H X S+ 0 0 1 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.870 115.6 44.5 -60.3 -41.7 52.6 36.1 63.2 104 106 A A H X S+ 0 0 50 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.943 114.5 48.8 -67.8 -46.8 54.2 39.5 62.8 105 107 A F H X S+ 0 0 35 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.881 108.9 52.9 -59.0 -44.5 50.8 41.4 62.6 106 108 A T H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.887 111.2 46.9 -59.8 -40.7 49.5 39.6 65.7 107 109 A A H X S+ 0 0 0 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.880 113.3 47.7 -69.3 -39.6 52.6 40.7 67.7 108 110 A D H X S+ 0 0 77 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.841 111.5 53.9 -67.2 -32.1 52.3 44.3 66.4 109 111 A Y H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.942 105.3 49.9 -66.4 -51.3 48.6 44.1 67.3 110 112 A I H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.912 113.1 48.8 -54.7 -43.1 49.2 43.1 70.9 111 113 A D H X S+ 0 0 28 -4,-1.8 4,-1.0 1,-0.2 -1,-0.2 0.885 109.0 52.0 -64.2 -40.2 51.7 46.0 71.2 112 114 A Y H < S+ 0 0 37 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.881 111.1 48.0 -63.1 -38.5 49.2 48.4 69.6 113 115 A M H >< S+ 0 0 0 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.785 102.9 62.4 -72.2 -27.1 46.6 47.3 72.2 114 116 A A H >< S+ 0 0 0 -4,-1.7 3,-1.4 1,-0.3 -1,-0.2 0.793 91.7 68.0 -66.3 -27.1 49.1 47.7 75.1 115 117 A E T 3< S+ 0 0 96 -4,-1.0 3,-0.4 -3,-0.4 -1,-0.3 0.526 82.9 73.3 -69.5 -9.1 49.3 51.4 74.2 116 118 A W T X> + 0 0 39 -3,-1.5 3,-2.2 1,-0.2 4,-1.8 0.662 67.6 99.9 -78.6 -15.9 45.7 51.9 75.4 117 119 A A T <4 S+ 0 0 8 -3,-1.4 -54,-0.2 1,-0.3 -1,-0.2 0.792 95.8 22.8 -35.3 -56.0 46.8 51.6 79.0 118 120 A R T 34 S+ 0 0 192 -3,-0.4 -1,-0.3 -55,-0.1 -2,-0.1 0.288 121.1 63.1 -99.6 9.4 46.9 55.3 79.8 119 121 A R T <4 + 0 0 150 -3,-2.2 2,-0.3 -4,-0.1 -2,-0.2 0.747 69.9 90.6-109.0 -28.3 44.5 56.4 77.0 120 122 A Y < - 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p 0 433E 1 21,-1.2 23,-3.2 -2,-0.4 2,-0.3 -0.945 10.7-163.9-143.7 163.0 32.5 46.1 50.9 412 414 A S E -np 256 434E 1 -157,-1.2 -155,-2.9 -2,-0.3 2,-0.4 -0.996 4.5-166.6-153.2 146.9 34.6 47.7 48.2 413 415 A I E -np 257 435E 0 21,-3.0 23,-1.5 -2,-0.3 2,-0.7 -0.998 8.0-157.4-137.2 132.6 34.2 50.0 45.2 414 416 A Y E +n 258 0E 2 -157,-3.2 -155,-2.1 -2,-0.4 2,-0.2 -0.896 45.2 112.3-111.7 101.9 36.6 50.8 42.4 415 417 A T - 0 0 0 -2,-0.7 -152,-0.2 -157,-0.1 -153,-0.1 -0.764 52.3-143.1-146.3-169.7 35.9 54.2 40.8 416 418 A Q + 0 0 128 -2,-0.2 2,-0.5 -154,-0.1 -154,-0.1 0.351 62.5 106.4-144.4 -4.8 37.3 57.7 40.3 417 419 A N > - 0 0 74 1,-0.1 4,-2.8 2,-0.0 5,-0.2 -0.745 62.5-141.3 -88.6 124.1 34.3 60.0 40.4 418 420 A L H > S+ 0 0 135 -2,-0.5 4,-2.2 1,-0.2 5,-0.2 0.831 104.3 45.1 -48.3 -42.1 33.9 62.2 43.5 419 421 A N H > S+ 0 0 119 2,-0.2 4,-3.0 3,-0.2 -1,-0.2 0.900 111.9 51.5 -70.9 -41.7 30.1 61.7 43.4 420 422 A V H > S+ 0 0 24 2,-0.2 4,-3.3 3,-0.2 5,-0.2 0.945 113.2 44.8 -58.1 -51.9 30.2 58.0 42.7 421 423 A A H X S+ 0 0 16 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.966 118.4 42.3 -56.0 -57.4 32.6 57.4 45.7 422 424 A M H X S+ 0 0 110 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.818 116.6 49.8 -60.2 -32.9 30.6 59.6 48.0 423 425 A K H X S+ 0 0 115 -4,-3.0 4,-1.4 2,-0.2 -1,-0.2 0.884 111.6 47.4 -73.5 -39.7 27.3 58.1 46.7 424 426 A A H X S+ 0 0 0 -4,-3.3 4,-3.2 -5,-0.2 -2,-0.2 0.910 112.0 51.5 -65.4 -44.0 28.6 54.5 47.1 425 427 A I H < S+ 0 0 73 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.977 113.5 41.9 -56.0 -59.6 29.8 55.3 50.6 426 428 A K H < S+ 0 0 197 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.734 120.8 45.6 -60.8 -24.1 26.5 56.8 51.8 427 429 A G H < S+ 0 0 24 -4,-1.4 2,-0.3 -5,-0.1 -1,-0.2 0.818 89.3 90.0 -90.3 -36.1 24.6 54.0 50.0 428 430 A L < - 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