==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 12-SEP-13 4MPB . COMPND 2 MOLECULE: BETAINE ALDEHYDE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR A.S.HALAVATY,L.SHUVALOVA,G.MINASOV,I.DUBROVSKA,J.WINSOR,S.N. . 1004 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41187.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 688 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 94 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 78 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 2 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 . 59 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 87 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 326 32.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.0 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 2 0 3 2 3 0 2 0 4 4 0 4 2 4 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 6 6 6 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 . 4 2 4 2 0 2 0 0 2 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 . 2 2 0 0 0 2 2 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 -5 A Y > 0 0 222 0, 0.0 4,-1.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 52.6 100.5 -7.9 82.2 2 -4 A F H > + 0 0 105 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.922 360.0 41.2 -65.2 -52.6 96.8 -6.8 82.7 3 -3 A Q H > S+ 0 0 49 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.860 113.5 50.5 -69.4 -41.3 95.6 -6.9 79.0 4 -2 A S H > S+ 0 0 57 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.829 111.2 50.6 -70.3 -31.2 97.4 -10.1 77.9 5 -1 A N H X S+ 0 0 77 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.934 109.3 50.0 -68.6 -46.7 96.0 -11.9 81.0 6 0 A A H X S+ 0 0 0 -4,-2.0 4,-1.0 1,-0.2 -2,-0.2 0.895 110.1 52.4 -55.3 -40.5 92.5 -10.7 80.0 7 1 A M H >< S+ 0 0 74 -4,-2.2 3,-0.6 1,-0.2 4,-0.4 0.910 107.2 50.8 -64.4 -42.6 93.2 -12.0 76.5 8 2 A E H >< S+ 0 0 106 -4,-2.1 3,-1.3 1,-0.2 -2,-0.2 0.824 99.4 66.2 -64.0 -29.3 94.2 -15.4 78.0 9 3 A L H >< S+ 0 0 65 -4,-2.2 3,-2.2 1,-0.3 4,-0.3 0.892 92.2 63.8 -51.2 -41.5 90.8 -15.3 80.0 10 4 A L G X< S+ 0 0 9 -4,-1.0 3,-1.2 -3,-0.6 -1,-0.3 0.752 84.5 72.7 -59.0 -24.8 89.2 -15.6 76.6 11 5 A K G < S+ 0 0 132 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.550 104.9 40.0 -68.6 -7.7 90.7 -19.0 76.0 12 6 A H G < S+ 0 0 140 -3,-2.2 2,-0.3 -4,-0.2 -1,-0.3 0.381 93.3 106.5-114.6 -2.7 88.2 -20.3 78.5 13 7 A L S < S- 0 0 17 -3,-1.2 184,-0.0 -4,-0.3 180,-0.0 -0.595 73.2-112.1 -85.7 138.0 85.2 -18.3 77.5 14 8 A S - 0 0 18 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.1 -0.274 18.7-163.4 -59.9 151.2 82.3 -19.9 75.6 15 9 A Q + 0 0 103 2,-0.1 32,-2.6 31,-0.1 -1,-0.1 0.441 61.1 82.5-112.5 -7.2 81.7 -18.9 72.1 16 10 A R S S- 0 0 111 30,-0.2 9,-0.2 1,-0.1 2,-0.1 -0.388 78.3-102.8-102.4 171.3 78.2 -20.2 71.8 17 11 A Q E -A 24 0A 0 7,-2.4 7,-2.5 -2,-0.1 2,-0.5 -0.395 31.0-130.4 -80.1 164.1 74.6 -19.3 72.6 18 12 A Y E +AB 23 214A 17 196,-2.0 196,-3.0 5,-0.2 2,-0.5 -0.927 34.7 165.3-125.3 109.8 72.8 -20.8 75.6 19 13 A I E > -A 22 0A 1 3,-2.6 3,-1.4 -2,-0.5 194,-0.1 -0.981 63.2 -15.5-131.9 125.4 69.4 -22.3 74.8 20 14 A D T 3 S- 0 0 36 -2,-0.5 -1,-0.2 1,-0.3 189,-0.1 0.902 128.9 -46.1 52.0 50.8 67.3 -24.6 76.9 21 15 A G T 3 S+ 0 0 12 191,-0.5 2,-0.4 1,-0.2 -1,-0.3 0.477 119.6 95.1 77.1 4.7 70.1 -25.6 79.2 22 16 A E E < S-A 19 0A 107 -3,-1.4 -3,-2.6 2,-0.0 2,-0.5 -0.977 72.2-125.4-130.8 141.9 72.8 -26.2 76.5 23 17 A W E +A 18 0A 31 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.771 46.2 174.1 -78.9 127.3 75.5 -24.2 74.9 24 18 A V E -A 17 0A 33 -7,-2.5 -7,-2.4 -2,-0.5 23,-0.1 -0.961 30.6-121.2-141.4 148.1 74.9 -24.3 71.2 25 19 A E - 0 0 115 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.1 -0.151 52.4 -75.0 -71.7 177.0 76.1 -22.9 67.9 26 20 A S > - 0 0 6 4,-0.4 3,-2.1 1,-0.1 -1,-0.2 -0.506 42.9-114.5 -69.3 146.9 73.9 -20.9 65.6 27 21 A A T 3 S+ 0 0 72 1,-0.3 -1,-0.1 -2,-0.2 22,-0.1 0.790 119.9 34.5 -54.9 -26.7 71.4 -23.0 63.5 28 22 A N T 3 S- 0 0 95 20,-0.3 -1,-0.3 2,-0.1 21,-0.0 0.186 111.8-117.1-112.5 12.7 73.4 -22.0 60.4 29 23 A K < + 0 0 154 -3,-2.1 -2,-0.1 1,-0.2 20,-0.1 0.465 58.7 155.9 63.9 10.2 76.9 -21.9 61.9 30 24 A N - 0 0 82 18,-0.3 18,-2.2 17,-0.1 -4,-0.4 -0.231 20.7-167.9 -64.2 149.4 77.4 -18.2 61.3 31 25 A T E -H 47 0B 77 16,-0.3 2,-0.4 -6,-0.1 16,-0.2 -0.882 11.9-146.1-131.3 171.9 79.9 -16.4 63.5 32 26 A R E -H 46 0B 76 14,-2.6 14,-2.5 -2,-0.3 2,-0.4 -1.000 16.9-127.4-140.5 138.1 80.8 -12.8 64.3 33 27 A D E -H 45 0B 84 -2,-0.4 2,-0.4 12,-0.2 12,-0.2 -0.733 19.8-147.7 -88.6 134.0 84.2 -11.3 65.1 34 28 A I E -H 44 0B 2 10,-3.3 9,-2.8 -2,-0.4 10,-1.2 -0.799 15.5-149.6-102.8 137.6 84.4 -9.2 68.3 35 29 A I E -H 42 0B 76 155,-0.4 7,-0.2 -2,-0.4 3,-0.0 -0.753 16.9-131.1-115.1 150.4 86.9 -6.3 68.4 36 30 A N E >>> -H 41 0B 2 5,-2.2 4,-2.0 -2,-0.3 3,-0.9 -0.915 21.0-150.8 -90.1 117.2 88.9 -4.5 71.0 37 31 A P T 345S+ 0 0 2 0, 0.0 339,-2.8 0, 0.0 300,-0.2 0.701 88.5 69.5 -65.9 -18.1 88.2 -0.8 70.4 38 32 A Y T 345S+ 0 0 46 64,-0.3 339,-0.1 337,-0.2 337,-0.1 0.878 125.7 3.0 -64.4 -37.3 91.6 0.3 71.7 39 33 A N T <45S- 0 0 39 -3,-0.9 -1,-0.2 2,-0.2 336,-0.1 0.312 92.8-121.6-132.4 6.8 93.5 -1.3 68.7 40 34 A Q T <5 + 0 0 75 -4,-2.0 2,-0.3 1,-0.2 335,-0.1 0.664 61.6 147.7 56.5 20.5 90.7 -2.6 66.4 41 35 A E E < -H 36 0B 124 -5,-0.5 -5,-2.2 1,-0.1 2,-0.5 -0.624 56.5-111.2 -85.0 145.2 92.1 -6.1 66.6 42 36 A V E +H 35 0B 73 -2,-0.3 -7,-0.3 -7,-0.2 3,-0.1 -0.653 39.5 173.1 -73.1 125.3 89.7 -9.1 66.5 43 37 A I E + 0 0 18 -9,-2.8 2,-0.3 -2,-0.5 -8,-0.2 0.570 57.9 5.8-110.9 -15.2 89.8 -10.6 70.0 44 38 A F E -H 34 0B 19 -10,-1.2 -10,-3.3 2,-0.0 2,-0.4 -0.985 54.0-141.3-166.9 157.4 87.1 -13.3 69.8 45 39 A T E +H 33 0B 44 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.997 26.1 178.1-132.1 126.2 84.7 -15.0 67.5 46 40 A V E -H 32 0B 5 -14,-2.5 -14,-2.6 -2,-0.4 -30,-0.2 -0.819 35.8 -82.6-127.8 160.7 81.2 -16.0 68.7 47 41 A S E -H 31 0B 8 -32,-2.6 2,-0.6 -2,-0.3 -16,-0.3 -0.304 30.1-147.3 -58.7 145.1 78.0 -17.6 67.2 48 42 A E - 0 0 11 -18,-2.2 -18,-0.3 169,-0.1 -20,-0.3 -0.945 26.2-143.4-118.5 99.9 75.7 -15.3 65.3 49 43 A G - 0 0 2 167,-2.6 170,-0.2 -2,-0.6 2,-0.2 -0.084 4.5-130.8 -68.6 161.2 72.2 -16.8 66.0 50 44 A T > - 0 0 16 169,-0.1 4,-1.9 172,-0.1 3,-0.3 -0.654 28.6-105.3-105.5 167.2 69.2 -17.1 63.6 51 45 A K H > S+ 0 0 54 169,-0.5 4,-2.0 1,-0.2 5,-0.1 0.792 122.3 57.8 -60.6 -28.9 65.6 -16.1 64.0 52 46 A E H > S+ 0 0 91 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.835 103.6 52.8 -70.1 -33.3 64.8 -19.8 64.4 53 47 A D H > S+ 0 0 7 -3,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.932 109.8 48.1 -61.8 -46.7 67.3 -20.0 67.4 54 48 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.911 111.3 50.5 -60.8 -42.7 65.4 -17.0 69.0 55 49 A E H X S+ 0 0 64 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.930 110.4 49.8 -58.7 -48.0 62.1 -18.8 68.4 56 50 A R H X S+ 0 0 106 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.888 110.1 50.5 -60.1 -42.8 63.4 -22.0 69.9 57 51 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.920 110.8 48.6 -62.5 -43.8 64.7 -20.0 73.0 58 52 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.926 111.0 50.1 -66.3 -40.0 61.3 -18.3 73.5 59 53 A L H X S+ 0 0 86 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.891 111.9 48.6 -65.7 -34.1 59.4 -21.6 73.2 60 54 A A H X S+ 0 0 3 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.880 109.5 51.8 -69.2 -39.9 61.8 -23.2 75.8 61 55 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.903 111.4 48.4 -62.0 -42.0 61.3 -20.2 78.1 62 56 A R H X S+ 0 0 34 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.923 111.3 48.3 -63.4 -47.6 57.5 -20.7 77.7 63 57 A R H X S+ 0 0 120 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.940 113.3 48.5 -61.1 -44.0 57.7 -24.5 78.4 64 58 A A H X>S+ 0 0 2 -4,-2.7 4,-0.8 1,-0.2 5,-0.6 0.913 111.2 50.3 -61.7 -44.2 59.9 -23.8 81.5 65 59 A F H ><5S+ 0 0 33 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.952 111.7 46.8 -60.0 -47.7 57.5 -21.1 82.7 66 60 A E H 3<5S+ 0 0 126 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.803 102.9 64.5 -66.8 -28.8 54.4 -23.4 82.4 67 61 A S H 3<5S- 0 0 64 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.711 96.6-142.1 -64.4 -25.6 56.3 -26.3 84.1 68 62 A G T 4 S+ 0 0 5 -6,-0.5 3,-1.2 110,-0.1 -1,-0.2 0.764 128.0 56.0-102.4 -44.0 61.1 -21.7 88.7 71 65 A S T 34 S+ 0 0 9 -7,-0.3 -2,-0.2 1,-0.3 -6,-0.1 0.778 115.2 38.4 -64.2 -26.3 57.8 -19.8 88.6 72 66 A Q T 3< S+ 0 0 157 -4,-2.2 -1,-0.3 -7,-0.1 -3,-0.1 0.303 89.2 115.5-106.7 7.1 56.3 -21.8 91.5 73 67 A E S < S- 0 0 69 -3,-1.2 -3,-0.1 -5,-0.2 2,-0.0 -0.383 83.6 -89.9 -65.7 150.6 59.6 -22.0 93.5 74 68 A T > - 0 0 75 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.359 28.6-125.4 -65.2 148.8 59.3 -20.2 96.8 75 69 A A H > S+ 0 0 27 1,-0.2 4,-2.8 2,-0.2 55,-0.2 0.882 111.5 56.9 -61.7 -38.3 60.3 -16.5 96.6 76 70 A E H > S+ 0 0 49 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.933 108.5 45.8 -58.5 -45.3 62.8 -17.1 99.4 77 71 A T H > S+ 0 0 42 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.904 110.4 52.9 -66.0 -40.5 64.5 -19.8 97.4 78 72 A R H X S+ 0 0 26 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.932 108.3 52.4 -60.3 -41.9 64.6 -17.7 94.2 79 73 A G H X S+ 0 0 6 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.884 104.6 55.3 -59.2 -42.3 66.2 -14.9 96.3 80 74 A K H X S+ 0 0 69 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.894 109.2 47.2 -58.6 -38.9 68.9 -17.3 97.5 81 75 A K H X S+ 0 0 68 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.871 110.0 51.7 -72.7 -34.5 69.8 -18.2 93.9 82 76 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.903 109.1 51.3 -66.7 -39.0 69.9 -14.5 92.9 83 77 A R H X S+ 0 0 43 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.928 104.7 57.2 -61.0 -41.7 72.2 -13.9 95.8 84 78 A A H X S+ 0 0 34 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.894 106.4 49.5 -57.9 -37.4 74.4 -16.8 94.6 85 79 A I H X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 3,-0.3 0.960 109.3 52.5 -64.7 -47.5 74.8 -14.9 91.3 86 80 A A H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.892 108.4 49.9 -51.8 -47.5 75.7 -11.8 93.2 87 81 A D H X S+ 0 0 56 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.852 107.4 54.7 -64.5 -33.3 78.4 -13.6 95.0 88 82 A K H X S+ 0 0 44 -4,-1.8 4,-2.0 -3,-0.3 -1,-0.2 0.876 104.6 53.9 -64.5 -36.3 79.8 -15.0 91.8 89 83 A I H < S+ 0 0 0 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.923 111.5 45.3 -63.0 -43.9 80.1 -11.5 90.3 90 84 A K H >< S+ 0 0 113 -4,-1.7 3,-1.4 1,-0.2 4,-0.3 0.923 110.8 52.9 -68.4 -39.0 82.1 -10.4 93.4 91 85 A E H 3< S+ 0 0 134 -4,-2.3 3,-0.2 1,-0.3 -1,-0.2 0.862 118.9 35.9 -60.6 -40.3 84.3 -13.5 93.3 92 86 A H T 3X S+ 0 0 40 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.110 80.2 124.7-102.9 23.8 85.1 -12.9 89.7 93 87 A R H <> S+ 0 0 67 -3,-1.4 4,-2.4 1,-0.2 5,-0.2 0.859 73.6 47.0 -53.5 -46.0 85.2 -9.1 89.9 94 88 A E H > S+ 0 0 83 -4,-0.3 4,-2.7 -3,-0.2 -1,-0.2 0.965 114.8 44.3 -64.5 -51.1 88.8 -8.7 88.5 95 89 A A H > S+ 0 0 26 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.889 115.7 47.8 -61.0 -42.0 88.3 -11.0 85.5 96 90 A L H X S+ 0 0 2 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.902 111.6 50.4 -67.5 -40.7 84.9 -9.5 84.7 97 91 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.3 -2,-0.2 0.913 112.1 47.8 -61.5 -45.2 86.2 -6.0 84.9 98 92 A R H X S+ 0 0 55 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.910 111.7 49.7 -64.1 -39.8 89.1 -6.9 82.7 99 93 A L H X S+ 0 0 7 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.871 110.0 51.4 -66.3 -38.0 86.8 -8.5 80.2 100 94 A E H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 6,-0.4 0.908 111.0 47.8 -64.6 -42.4 84.5 -5.4 80.2 101 95 A T H X S+ 0 0 3 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.907 111.8 50.8 -63.7 -43.7 87.5 -3.1 79.5 102 96 A L H < S+ 0 0 0 -4,-2.5 -64,-0.3 -5,-0.2 -2,-0.2 0.935 118.5 37.0 -58.4 -43.9 88.7 -5.4 76.7 103 97 A D H < S+ 0 0 2 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.832 131.1 25.1 -82.1 -36.5 85.3 -5.5 75.0 104 98 A T H < S- 0 0 0 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.592 92.5-128.1-109.3 -15.6 84.1 -1.9 75.6 105 99 A G < + 0 0 2 -4,-2.1 222,-0.2 -5,-0.4 -4,-0.2 0.292 57.3 138.3 90.0 -12.1 87.3 0.1 76.0 106 100 A K - 0 0 1 -6,-0.4 -1,-0.2 1,-0.1 -2,-0.1 -0.245 63.6 -83.1 -70.5 159.0 86.5 1.9 79.3 107 101 A T > - 0 0 13 226,-0.1 4,-2.4 1,-0.1 221,-0.2 -0.199 32.7-119.6 -59.3 149.8 89.1 2.3 82.0 108 102 A L H > S+ 0 0 14 219,-2.2 4,-2.9 1,-0.2 5,-0.2 0.895 116.0 56.8 -56.8 -40.4 89.7 -0.6 84.3 109 103 A E H > S+ 0 0 141 218,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.913 106.8 48.2 -59.8 -41.4 88.8 1.7 87.2 110 104 A E H > S+ 0 0 26 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.889 112.3 50.1 -62.6 -40.7 85.4 2.4 85.6 111 105 A S H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.886 108.0 51.3 -68.1 -39.2 85.0 -1.4 85.1 112 106 A Y H X S+ 0 0 25 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.906 110.4 49.5 -60.5 -42.3 85.8 -2.2 88.7 113 107 A A H X S+ 0 0 51 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.904 110.3 52.3 -64.5 -39.6 83.2 0.4 89.9 114 108 A D H X S+ 0 0 1 -4,-2.1 4,-2.9 2,-0.2 -1,-0.2 0.915 105.7 52.4 -62.4 -41.9 80.7 -1.2 87.5 115 109 A M H X S+ 0 0 2 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.872 108.5 52.1 -64.9 -33.3 81.3 -4.7 88.9 116 110 A D H X S+ 0 0 59 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.916 109.8 48.3 -67.0 -42.9 80.7 -3.4 92.3 117 111 A D H X S+ 0 0 56 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.938 110.2 52.5 -57.2 -47.9 77.4 -1.9 91.2 118 112 A I H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 5,-0.2 0.907 106.8 51.7 -62.2 -41.4 76.4 -5.1 89.5 119 113 A H H X S+ 0 0 9 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.937 111.5 48.5 -57.5 -45.2 77.0 -7.1 92.6 120 114 A N H X S+ 0 0 34 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.838 107.1 55.7 -67.1 -29.5 74.8 -4.7 94.5 121 115 A V H X S+ 0 0 5 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.966 111.5 43.0 -64.7 -53.6 72.0 -4.9 91.9 122 116 A F H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.927 114.7 50.5 -57.4 -41.5 71.8 -8.7 92.2 123 117 A M H X S+ 0 0 13 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.877 109.0 52.1 -67.3 -36.9 72.0 -8.4 96.0 124 118 A Y H X S+ 0 0 7 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.954 113.2 42.7 -61.1 -52.9 69.2 -5.8 96.1 125 119 A F H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.858 109.2 58.8 -67.7 -30.1 66.8 -7.9 94.0 126 120 A A H < S+ 0 0 11 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.914 110.6 44.0 -60.0 -46.3 67.8 -11.1 96.0 127 121 A G H < S+ 0 0 7 -4,-1.9 -1,-0.2 1,-0.2 3,-0.2 0.728 112.7 51.0 -70.0 -26.0 66.6 -9.3 99.1 128 122 A L H >< S+ 0 0 8 -4,-1.2 3,-1.9 -3,-0.2 4,-0.3 0.704 85.7 90.1 -83.1 -19.2 63.4 -7.9 97.5 129 123 A A T 3< S+ 0 0 16 -4,-1.6 3,-0.3 1,-0.3 -1,-0.2 0.775 94.9 31.3 -52.7 -41.7 62.2 -11.3 96.1 130 124 A D T 3 S+ 0 0 29 -4,-0.3 -1,-0.3 -3,-0.2 3,-0.2 0.192 94.7 93.1-106.9 21.3 60.1 -12.4 99.1 131 125 A K S < S+ 0 0 9 -3,-1.9 2,-0.2 1,-0.2 -1,-0.2 0.521 87.7 27.0 -98.1 -4.9 58.9 -9.1 100.4 132 126 A D + 0 0 92 -3,-0.3 -1,-0.2 -4,-0.3 3,-0.1 -0.715 46.6 166.3-163.0 101.5 55.5 -8.5 98.7 133 127 A G - 0 0 61 1,-0.3 17,-2.3 -2,-0.2 2,-0.3 0.416 64.3 -79.8 -95.1 1.2 53.1 -11.2 97.5 134 128 A G E -I 149 0C 24 15,-0.2 2,-0.3 351,-0.1 -1,-0.3 -0.931 53.3 -70.9 129.1-165.7 50.1 -9.0 97.0 135 129 A E E -I 148 0C 86 13,-2.2 13,-3.3 -2,-0.3 2,-0.5 -0.947 18.7-131.1-134.7 152.0 47.3 -7.5 99.1 136 130 A M E -I 147 0C 121 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.915 32.4-149.4 -97.7 134.4 44.2 -8.3 101.0 137 131 A I E -I 146 0C 71 9,-2.7 2,-1.2 -2,-0.5 9,-0.7 -0.857 16.4-126.5-107.9 140.6 41.3 -6.0 100.0 138 132 A D - 0 0 165 -2,-0.4 7,-0.1 7,-0.1 9,-0.0 -0.706 39.3-140.4 -81.1 97.6 38.5 -4.8 102.2 139 133 A S - 0 0 31 -2,-1.2 5,-0.1 5,-0.2 4,-0.1 -0.414 12.7-148.2 -66.1 139.0 35.7 -5.9 100.0 140 134 A P S S+ 0 0 125 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.487 81.1 82.1 -81.6 -2.8 32.7 -3.6 99.6 141 135 A I S > S- 0 0 89 3,-0.0 3,-0.6 1,-0.0 -2,-0.1 -0.910 86.9-122.0-102.7 121.1 30.5 -6.7 99.1 142 136 A P T 3 S+ 0 0 107 0, 0.0 3,-0.1 0, 0.0 350,-0.0 -0.213 91.8 22.0 -58.3 149.4 29.4 -8.4 102.3 143 137 A D T 3 S+ 0 0 98 1,-0.2 349,-1.8 349,-0.1 350,-0.7 0.893 100.1 112.1 58.2 42.4 30.3 -12.1 102.6 144 138 A T E < - J 0 491C 25 -3,-0.6 2,-0.4 347,-0.2 -5,-0.2 -0.974 55.5-147.3-135.1 153.9 33.2 -12.0 100.1 145 139 A E E - J 0 490C 50 345,-2.2 345,-2.8 -2,-0.3 2,-0.5 -0.986 17.3-167.0-118.1 132.0 37.0 -12.3 100.4 146 140 A S E +IJ 137 489C 6 -9,-0.7 -9,-2.7 -2,-0.4 2,-0.4 -0.988 11.9 166.8-125.6 124.9 39.0 -10.2 98.0 147 141 A K E -IJ 136 488C 71 341,-2.0 341,-2.8 -2,-0.5 2,-0.6 -0.994 26.6-145.5-136.2 151.0 42.7 -10.6 97.5 148 142 A I E -IJ 135 487C 25 -13,-3.3 -13,-2.2 -2,-0.4 2,-0.5 -0.955 19.9-163.5-113.3 120.1 45.2 -9.5 94.9 149 143 A V E -IJ 134 486C 46 337,-2.8 337,-1.7 -2,-0.6 2,-0.4 -0.874 12.3-138.8-105.4 130.3 48.0 -12.0 94.1 150 144 A K E + J 0 485C 51 -17,-2.3 335,-0.2 -2,-0.5 333,-0.0 -0.717 26.8 178.3 -87.2 132.0 51.2 -11.0 92.4 151 145 A E E - J 0 484C 68 333,-2.4 333,-2.7 -2,-0.4 29,-0.1 -0.959 37.8 -93.4-125.5 155.5 52.4 -13.5 89.8 152 146 A P E - J 0 483C 17 0, 0.0 331,-0.3 0, 0.0 3,-0.1 -0.419 34.3-125.8 -63.6 147.9 55.4 -13.4 87.4 153 147 A V - 0 0 28 329,-2.3 2,-0.5 1,-0.2 330,-0.1 0.724 45.0-126.6 -69.4 -24.1 54.5 -11.9 84.1 154 148 A G + 0 0 0 328,-0.3 28,-2.0 79,-0.0 2,-0.5 -0.972 66.8 18.9 124.9-124.6 55.8 -15.0 82.2 155 149 A V E -c 182 0A 0 -2,-0.5 78,-3.2 76,-0.4 79,-1.4 -0.803 65.2-169.5 -94.3 124.6 58.3 -15.0 79.3 156 150 A V E -cd 183 234A 0 26,-2.6 28,-1.8 -2,-0.5 2,-0.4 -0.917 13.3-152.9-117.6 141.4 60.4 -11.9 79.0 157 151 A T E -cd 184 235A 0 77,-2.4 79,-2.7 -2,-0.4 2,-0.4 -0.931 15.6-164.0-109.3 138.9 62.7 -10.9 76.2 158 152 A Q E -cd 185 236A 0 26,-2.6 28,-2.8 -2,-0.4 2,-0.5 -0.993 9.1-174.5-134.1 119.7 65.6 -8.6 77.1 159 153 A I E -cd 186 237A 13 77,-2.6 79,-2.2 -2,-0.4 26,-0.0 -0.981 11.6-167.7-122.1 119.7 67.7 -6.6 74.8 160 154 A T - 0 0 3 26,-1.1 28,-0.1 -2,-0.5 4,-0.1 -0.728 13.8-121.4-112.3 157.6 70.8 -4.7 76.1 161 155 A P - 0 0 10 0, 0.0 27,-0.4 0, 0.0 7,-0.1 -0.256 23.6-112.9 -94.9 172.2 73.1 -2.1 74.7 162 156 A W S S+ 0 0 45 25,-0.1 2,-0.9 1,-0.1 77,-0.0 0.579 95.8 86.8 -80.4 -10.0 76.8 -1.9 74.1 163 157 A N S S- 0 0 12 1,-0.3 132,-0.1 2,-0.1 -1,-0.1 -0.868 115.4 -11.3 -98.0 86.2 77.2 0.8 76.8 164 158 A Y S > S- 0 0 20 -2,-0.9 4,-2.8 3,-0.1 5,-0.3 0.960 80.5-177.9 102.2 63.0 77.6 -0.9 80.1 165 159 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.929 77.2 38.2 -58.4 -48.5 76.6 -4.4 78.8 166 160 A L H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.887 115.8 53.9 -73.7 -38.0 76.9 -6.4 82.0 167 161 A L H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.959 112.1 43.7 -57.8 -51.0 75.4 -3.6 84.1 168 162 A Q H X S+ 0 0 1 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.887 111.8 54.8 -62.7 -38.1 72.3 -3.3 81.8 169 163 A A H >X S+ 0 0 0 -4,-2.2 4,-3.3 -5,-0.3 3,-0.9 0.914 106.0 51.9 -55.6 -48.1 72.0 -7.1 81.8 170 164 A S H 3X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.866 102.7 58.5 -59.5 -38.0 71.9 -7.2 85.6 171 165 A W H 3< S+ 0 0 3 -4,-1.7 303,-0.4 1,-0.2 -1,-0.2 0.777 117.6 33.4 -61.8 -27.3 69.1 -4.6 85.7 172 166 A K H S+ 0 0 1 0, 0.0 4,-2.2 0, 0.0 6,-0.3 0.875 114.6 56.0 -67.5 -34.7 64.2 -8.9 88.7 176 170 A A H X>S+ 0 0 0 -4,-1.5 5,-2.1 1,-0.2 4,-1.0 0.951 114.2 39.0 -60.1 -48.4 63.2 -11.5 86.1 177 171 A L H <5S+ 0 0 0 -4,-2.8 3,-0.5 1,-0.2 -1,-0.2 0.902 113.0 55.6 -69.8 -41.4 64.8 -14.3 88.1 178 172 A A H <5S+ 0 0 0 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.873 111.5 44.6 -58.0 -37.4 63.7 -12.9 91.5 179 173 A T H <5S- 0 0 5 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.658 117.5-108.1 -83.1 -14.3 60.0 -12.9 90.3 180 174 A G T <5 + 0 0 0 -4,-1.0 -3,-0.2 -3,-0.5 -110,-0.1 0.561 67.7 143.7 95.7 15.8 60.1 -16.3 88.7 181 175 A C < - 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