==== 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 30-APR-09 3HA2 . COMPND 2 MOLECULE: NADPH-QUINONE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PEDIOCOCCUS PENTOSACEUS ATCC 25745; . AUTHOR A.KUZIN,M.SU,J.SEETHARAMAN,S.SAHDEV,R.XIAO,C.CICCOSANTI,M.MA . 336 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15969.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 79.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 16.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.2 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 . 2 0.6 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 . 47 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 98 29.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 4 0 0 0 2 4 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 2 4 0 2 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 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 64 0, 0.0 2,-0.4 0, 0.0 51,-0.1 0.000 360.0 360.0 360.0 131.3 -3.0 36.5 97.8 2 2 A Q - 0 0 88 29,-0.0 51,-2.8 49,-0.0 52,-2.0 -0.887 360.0-158.7-106.5 134.9 -3.0 37.5 94.2 3 3 A T E -ab 31 54A 0 27,-2.6 29,-2.9 -2,-0.4 2,-0.5 -0.939 5.7-160.4-119.1 134.4 -0.7 35.7 91.7 4 4 A L E -ab 32 55A 0 50,-2.8 52,-3.0 -2,-0.4 2,-0.7 -0.963 5.6-160.0-112.5 123.3 0.5 37.0 88.4 5 5 A I E -ab 33 56A 0 27,-3.1 29,-2.7 -2,-0.5 2,-0.8 -0.911 4.4-156.9-106.5 110.6 1.8 34.4 85.9 6 6 A I E -ab 34 57A 0 50,-3.0 52,-3.1 -2,-0.7 2,-0.9 -0.794 10.7-157.8 -86.6 107.7 4.0 36.0 83.2 7 7 A V E +ab 35 58A 0 27,-2.3 29,-2.8 -2,-0.8 2,-0.2 -0.801 17.2 174.6 -97.3 102.5 3.8 33.5 80.3 8 8 A A + 0 0 3 50,-2.9 62,-0.2 -2,-0.9 61,-0.1 -0.379 21.2 141.8-109.8 47.9 6.8 34.1 78.2 9 9 A H > - 0 0 34 -2,-0.2 3,-1.1 50,-0.2 4,-0.1 -0.848 46.5-144.5 -84.4 126.4 6.6 31.3 75.6 10 10 A P T 3 S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.652 96.4 32.8 -72.2 -18.8 7.7 32.9 72.4 11 11 A E T >> S+ 0 0 119 1,-0.1 3,-2.1 2,-0.0 4,-1.5 -0.354 74.9 158.0-128.2 52.9 5.3 31.0 70.2 12 12 A L T <4 + 0 0 50 -3,-1.1 3,-0.2 1,-0.3 -1,-0.1 0.806 67.8 59.3 -47.1 -45.4 2.4 30.7 72.6 13 13 A A T 34 S+ 0 0 110 1,-0.2 -1,-0.3 -4,-0.1 -2,-0.0 0.737 113.6 39.3 -59.0 -25.3 -0.3 30.1 70.0 14 14 A R T <4 S+ 0 0 198 -3,-2.1 -1,-0.2 2,-0.0 -2,-0.2 0.713 87.4 119.4 -95.8 -27.3 1.6 27.0 68.8 15 15 A S < - 0 0 13 -4,-1.5 -6,-0.0 -3,-0.2 -3,-0.0 -0.064 43.2-167.2 -45.1 132.0 2.7 25.6 72.2 16 16 A N S S+ 0 0 119 2,-0.1 4,-0.2 3,-0.1 -1,-0.1 0.616 85.8 49.1 -92.7 -16.7 1.4 22.1 73.1 17 17 A T S >> S+ 0 0 24 2,-0.1 3,-1.2 1,-0.1 4,-0.9 0.876 97.7 64.1 -89.3 -42.0 2.4 22.4 76.8 18 18 A Q H 3> S+ 0 0 11 1,-0.3 4,-2.7 2,-0.2 3,-0.3 0.817 91.4 61.7 -61.7 -36.6 1.0 25.8 77.8 19 19 A P H 3> S+ 0 0 75 0, 0.0 4,-2.6 0, 0.0 -1,-0.3 0.846 101.4 56.8 -56.6 -30.6 -2.7 25.0 77.4 20 20 A F H <> S+ 0 0 74 -3,-1.2 4,-1.3 -4,-0.2 -2,-0.2 0.901 110.8 42.6 -63.0 -43.3 -2.3 22.3 80.1 21 21 A F H X S+ 0 0 3 -4,-0.9 4,-1.0 -3,-0.3 -1,-0.2 0.894 113.7 50.4 -72.6 -41.1 -1.0 24.9 82.5 22 22 A K H >X S+ 0 0 84 -4,-2.7 3,-1.1 1,-0.2 4,-0.7 0.959 111.2 49.4 -61.3 -48.2 -3.5 27.6 81.6 23 23 A A H >< S+ 0 0 51 -4,-2.6 3,-0.6 1,-0.2 4,-0.3 0.834 104.3 61.3 -60.0 -31.6 -6.3 25.0 82.1 24 24 A A H 3< S+ 0 0 12 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.747 114.1 31.7 -70.0 -26.4 -4.9 24.0 85.5 25 25 A I H X< S+ 0 0 6 -3,-1.1 3,-1.6 -4,-1.0 -1,-0.2 0.310 86.4 107.3-112.8 7.5 -5.3 27.5 87.0 26 26 A E T << S+ 0 0 117 -4,-0.7 -2,-0.1 -3,-0.6 -1,-0.1 0.744 79.7 51.4 -58.1 -25.4 -8.5 28.5 85.1 27 27 A N T 3 S+ 0 0 148 -4,-0.3 2,-0.8 -3,-0.2 -1,-0.3 0.506 86.2 90.2 -94.9 -5.8 -10.6 28.1 88.2 28 28 A F X - 0 0 66 -3,-1.6 3,-1.6 1,-0.1 -1,-0.1 -0.815 56.8-167.4 -93.8 106.6 -8.6 30.2 90.6 29 29 A S T 3 S+ 0 0 125 -2,-0.8 -1,-0.1 1,-0.3 -3,-0.0 0.693 85.1 59.8 -70.3 -17.6 -9.9 33.8 90.3 30 30 A N T 3 S+ 0 0 42 -3,-0.1 -27,-2.6 -28,-0.1 2,-0.5 0.495 90.5 85.0 -86.0 -4.5 -6.9 35.2 92.2 31 31 A V E < -a 3 0A 14 -3,-1.6 2,-0.6 -6,-0.2 -27,-0.2 -0.886 66.2-156.9-100.7 126.1 -4.5 33.9 89.6 32 32 A T E -a 4 0A 55 -29,-2.9 -27,-3.1 -2,-0.5 2,-0.8 -0.916 5.2-152.0-107.0 115.0 -3.9 36.0 86.5 33 33 A W E -a 5 0A 44 -2,-0.6 -27,-0.1 -29,-0.2 -29,-0.0 -0.795 21.9-177.8 -86.2 110.5 -2.7 34.3 83.3 34 34 A H E -a 6 0A 30 -29,-2.7 -27,-2.3 -2,-0.8 2,-0.1 -0.818 14.8-154.3-122.4 91.1 -0.7 37.0 81.5 35 35 A P E -a 7 0A 45 0, 0.0 2,-0.6 0, 0.0 -27,-0.2 -0.402 20.8-127.0 -60.4 134.4 0.8 36.2 78.1 36 36 A L - 0 0 12 -29,-2.8 2,-0.3 -27,-0.1 34,-0.1 -0.768 29.1-160.4 -82.6 118.2 3.8 38.3 77.3 37 37 A V > - 0 0 72 -2,-0.6 3,-1.5 1,-0.1 -29,-0.0 -0.737 28.1-116.2-102.9 154.4 3.2 39.9 73.9 38 38 A A T 3 S+ 0 0 88 1,-0.3 -1,-0.1 -2,-0.3 -2,-0.0 0.815 115.4 46.7 -59.5 -29.4 5.9 41.4 71.6 39 39 A D T 3 S+ 0 0 135 2,-0.0 -1,-0.3 -3,-0.0 -3,-0.0 -0.202 81.6 163.2-107.6 41.8 4.4 44.8 72.0 40 40 A F < - 0 0 32 -3,-1.5 2,-0.5 1,-0.1 -4,-0.1 -0.165 35.6-127.4 -57.7 154.5 3.9 44.9 75.8 41 41 A N > - 0 0 91 1,-0.1 4,-2.4 36,-0.0 5,-0.2 -0.930 6.4-145.4-110.7 126.0 3.3 48.3 77.4 42 42 A V H > S+ 0 0 44 -2,-0.5 4,-3.1 1,-0.2 5,-0.2 0.907 98.0 50.3 -59.1 -48.4 5.6 49.1 80.4 43 43 A E H > S+ 0 0 155 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.896 112.7 46.4 -57.2 -45.5 2.9 51.0 82.4 44 44 A Q H > S+ 0 0 98 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.902 113.9 48.6 -63.9 -42.5 0.3 48.2 82.0 45 45 A E H X S+ 0 0 5 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.912 112.3 48.3 -63.3 -43.9 3.0 45.6 83.0 46 46 A Q H X S+ 0 0 40 -4,-3.1 4,-2.4 -5,-0.2 -2,-0.2 0.904 109.2 54.6 -62.5 -40.0 4.1 47.7 86.0 47 47 A S H X S+ 0 0 45 -4,-2.4 4,-1.3 -5,-0.2 -2,-0.2 0.911 107.7 49.0 -58.2 -45.9 0.4 48.1 87.0 48 48 A L H < S+ 0 0 19 -4,-2.1 4,-0.4 1,-0.2 3,-0.3 0.905 110.2 51.4 -63.1 -42.1 -0.1 44.3 87.0 49 49 A L H >< S+ 0 0 0 -4,-2.2 3,-1.5 1,-0.2 -2,-0.2 0.933 108.2 51.4 -57.8 -45.7 3.1 43.8 89.1 50 50 A L H 3< S+ 0 0 92 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.787 108.4 53.2 -62.6 -28.6 1.9 46.3 91.7 51 51 A Q T 3< S+ 0 0 119 -4,-1.3 2,-0.3 -3,-0.3 -1,-0.3 0.427 102.7 70.3 -88.0 -4.0 -1.5 44.5 91.9 52 52 A N < - 0 0 4 -3,-1.5 -49,-0.2 -4,-0.4 3,-0.1 -0.876 54.8-162.4-123.5 153.7 -0.0 41.1 92.6 53 53 A D S S+ 0 0 75 -51,-2.8 41,-2.4 -2,-0.3 2,-0.5 0.726 84.2 41.8-100.6 -34.3 1.8 39.4 95.6 54 54 A R E -bc 3 94A 10 -52,-2.0 -50,-2.8 39,-0.2 2,-0.5 -0.984 68.6-165.6-121.6 126.0 3.4 36.4 93.9 55 55 A I E -bc 4 95A 2 39,-3.0 41,-3.0 -2,-0.5 2,-0.5 -0.950 4.9-169.3-115.1 119.9 4.9 36.9 90.5 56 56 A I E -bc 5 96A 0 -52,-3.0 -50,-3.0 -2,-0.5 2,-0.6 -0.938 10.9-152.9-112.8 127.8 5.7 33.7 88.5 57 57 A L E -bc 6 97A 2 39,-2.9 41,-2.8 -2,-0.5 2,-0.6 -0.908 15.0-168.2-101.0 122.9 7.8 33.8 85.4 58 58 A E E +bc 7 98A 4 -52,-3.1 -50,-2.9 -2,-0.6 41,-0.2 -0.933 24.6 132.4-119.2 113.4 6.8 30.9 83.1 59 59 A F E - c 0 99A 4 39,-2.0 41,-2.2 -2,-0.6 2,-0.3 -0.988 52.5-101.4-156.5 158.5 9.1 30.1 80.2 60 60 A P E - c 0 100A 12 0, 0.0 2,-0.6 0, 0.0 41,-0.2 -0.623 44.4-109.5 -82.3 147.4 11.0 27.4 78.2 61 61 A L - 0 0 26 39,-3.2 2,-0.5 -2,-0.3 41,-0.2 -0.666 36.8-174.9 -80.3 118.7 14.7 27.1 78.7 62 62 A Y B > S-F 65 0B 78 3,-3.0 3,-1.4 -2,-0.6 182,-0.1 -0.977 73.3 -20.5-117.6 117.8 16.5 28.4 75.6 63 63 A W T 3 S- 0 0 43 -2,-0.5 -1,-0.2 1,-0.2 234,-0.2 0.919 127.2 -53.1 41.7 54.4 20.3 28.0 75.7 64 64 A Y T 3 S+ 0 0 12 1,-0.2 2,-0.3 232,-0.1 -1,-0.2 0.613 126.1 67.1 65.6 17.9 20.2 27.7 79.5 65 65 A S B < S-F 62 0B 28 -3,-1.4 -3,-3.0 228,-0.1 -1,-0.2 -0.921 91.0 -66.7-152.6 176.2 18.3 30.9 80.0 66 66 A A - 0 0 8 -2,-0.3 -5,-0.1 -5,-0.2 5,-0.0 -0.332 60.2 -93.0 -65.3 151.3 15.0 32.7 79.5 67 67 A P >> - 0 0 2 0, 0.0 4,-1.8 0, 0.0 3,-0.6 -0.213 39.9-106.2 -59.0 155.8 13.7 33.6 75.9 68 68 A A H 3> S+ 0 0 4 1,-0.2 4,-2.8 172,-0.2 5,-0.2 0.824 116.6 60.2 -58.6 -36.6 14.7 37.0 74.6 69 69 A L H 3> S+ 0 0 43 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 106.6 47.4 -63.2 -37.5 11.1 38.4 75.0 70 70 A L H <> S+ 0 0 0 -3,-0.6 4,-2.5 -62,-0.2 -1,-0.2 0.911 111.4 50.6 -67.1 -38.9 11.2 37.8 78.7 71 71 A K H X S+ 0 0 16 -4,-1.8 4,-2.7 1,-0.2 166,-0.2 0.905 108.9 52.6 -65.0 -38.8 14.7 39.4 78.9 72 72 A Q H X S+ 0 0 78 -4,-2.8 4,-1.7 2,-0.2 5,-0.3 0.904 108.7 49.9 -60.6 -41.3 13.3 42.4 77.0 73 73 A W H X>S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 5,-0.8 0.922 111.8 48.3 -63.6 -42.7 10.5 42.6 79.6 74 74 A X H X5S+ 0 0 6 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.939 113.4 47.7 -60.1 -47.0 13.0 42.5 82.4 75 75 A D H <5S+ 0 0 32 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.777 125.0 28.3 -65.0 -31.1 15.2 45.2 80.7 76 76 A T H <5S+ 0 0 54 -4,-1.7 3,-0.2 -5,-0.2 -2,-0.2 0.808 124.4 40.4-106.8 -39.1 12.3 47.6 80.0 77 77 A V H <5S+ 0 0 0 -4,-2.8 2,-1.7 -5,-0.3 -3,-0.2 0.866 107.6 63.9 -80.0 -39.6 9.6 47.0 82.7 78 78 A X S <> - 0 0 53 -2,-1.7 4,-2.6 -3,-0.2 5,-0.6 -0.386 48.3-113.7 -79.4 162.3 13.6 50.1 85.6 80 80 A T H >5S+ 0 0 100 1,-0.2 4,-1.7 3,-0.2 8,-0.3 0.928 119.0 53.1 -54.0 -47.1 15.9 51.4 88.3 81 81 A K H 45S+ 0 0 166 2,-0.2 6,-0.3 1,-0.1 5,-0.3 0.835 120.1 31.1 -59.6 -38.5 13.2 53.9 89.2 82 82 A F H 45S+ 0 0 6 5,-0.1 7,-2.8 6,-0.1 8,-0.2 0.945 127.3 34.2 -87.7 -54.6 10.5 51.2 89.6 83 83 A A H <5S- 0 0 0 -4,-2.6 7,-0.3 5,-0.2 -3,-0.2 0.725 136.9 -6.9 -83.1 -25.4 12.3 48.1 90.8 84 84 A T S >X< - 0 0 62 -4,-2.7 3,-1.9 -8,-0.3 -5,-0.2 0.939 15.4-175.2 40.9 60.9 11.5 49.3 95.4 89 89 A A T 3 S+ 0 0 16 -7,-2.8 -6,-0.2 1,-0.3 -1,-0.1 0.750 73.4 51.4 -59.5 -27.9 8.1 48.5 94.0 90 90 A L T > S+ 0 0 0 -7,-0.3 3,-2.4 -8,-0.2 -1,-0.3 0.425 74.6 138.2 -92.2 0.2 8.6 44.7 94.3 91 91 A E T < S+ 0 0 122 -3,-1.9 43,-0.2 1,-0.3 42,-0.2 -0.208 76.8 8.9 -56.8 127.0 9.7 44.6 98.0 92 92 A G T 3 S+ 0 0 64 41,-2.7 -1,-0.3 1,-0.3 42,-0.2 0.297 98.0 122.9 88.0 -11.7 8.1 41.8 99.9 93 93 A K < - 0 0 25 -3,-2.4 42,-2.6 40,-0.1 2,-0.4 -0.448 63.1-118.3 -77.0 158.0 6.6 40.1 96.8 94 94 A E E -cd 54 135A 40 -41,-2.4 -39,-3.0 40,-0.2 2,-0.5 -0.810 19.2-151.8 -99.0 140.3 7.5 36.5 96.0 95 95 A L E +cd 55 136A 4 40,-2.6 42,-2.7 -2,-0.4 2,-0.3 -0.975 17.9 179.7-112.9 124.7 9.2 35.6 92.7 96 96 A G E -c 56 0A 0 -41,-3.0 -39,-2.9 -2,-0.5 2,-0.4 -0.855 14.7-150.9-120.7 159.6 8.7 32.1 91.3 97 97 A I E -c 57 0A 0 41,-0.3 43,-3.2 -2,-0.3 2,-0.6 -0.995 9.1-172.4-133.3 122.1 10.0 30.4 88.2 98 98 A V E +ce 58 140A 5 -41,-2.8 -39,-2.0 -2,-0.4 2,-0.5 -0.923 22.7 179.1-110.8 99.9 8.2 27.7 86.1 99 99 A V E -ce 59 141A 0 41,-1.7 43,-3.1 -2,-0.6 2,-0.3 -0.902 11.5-159.2-111.9 124.4 10.9 26.7 83.7 100 100 A S E -ce 60 142A 27 -41,-2.2 -39,-3.2 -2,-0.5 2,-0.3 -0.791 9.3-176.3-106.5 145.0 10.3 24.0 81.1 101 101 A T E - e 0 143A 11 41,-2.5 43,-3.1 -2,-0.3 44,-0.4 -0.964 31.7-143.7-134.4 152.1 13.0 22.0 79.3 102 102 A G S S+ 0 0 63 -2,-0.3 2,-0.3 -41,-0.2 41,-0.1 0.336 82.0 89.1 -89.4 1.7 13.0 19.3 76.6 103 103 A D S S- 0 0 66 1,-0.1 -2,-0.1 2,-0.0 41,-0.1 -0.739 91.2 -97.1 -99.5 150.3 15.9 17.6 78.4 104 104 A N > - 0 0 82 -2,-0.3 3,-1.7 1,-0.1 4,-0.3 -0.358 31.0-125.3 -58.7 140.5 15.7 15.0 81.1 105 105 A G G > S+ 0 0 23 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.819 106.6 68.5 -58.9 -30.0 16.0 16.6 84.6 106 106 A N G 3 S+ 0 0 116 1,-0.3 -1,-0.3 7,-0.0 3,-0.1 0.626 85.3 68.1 -70.8 -10.0 18.9 14.2 85.3 107 107 A A G < S+ 0 0 19 -3,-1.7 7,-2.2 1,-0.2 2,-1.4 0.728 84.4 78.8 -74.9 -21.3 21.2 16.0 82.8 108 108 A F S < S+ 0 0 11 -3,-1.5 10,-0.4 -4,-0.3 2,-0.3 -0.568 78.5 76.1 -95.4 74.4 21.3 19.1 85.0 109 109 A Q S > S- 0 0 89 -2,-1.4 3,-1.8 8,-0.2 6,-0.7 -0.962 90.6 -68.8-167.2 162.2 23.8 18.2 87.7 110 110 A A T 3 S+ 0 0 85 -2,-0.3 6,-0.1 1,-0.2 3,-0.1 -0.277 119.2 19.2 -56.3 136.4 27.5 17.9 88.3 111 111 A G T 3 S+ 0 0 88 1,-0.3 -1,-0.2 4,-0.1 2,-0.1 0.310 107.2 99.3 85.8 -12.7 29.0 14.9 86.4 112 112 A A S X S- 0 0 29 -3,-1.8 3,-1.0 -5,-0.1 -1,-0.3 -0.429 94.8 -81.0 -99.1-178.0 26.1 14.7 84.0 113 113 A A T 3 S+ 0 0 76 1,-0.3 -5,-0.1 -2,-0.1 -6,-0.1 0.821 128.0 36.6 -52.5 -42.4 25.7 16.0 80.4 114 114 A E T 3 S- 0 0 11 -7,-2.2 2,-1.3 -5,-0.1 -1,-0.3 0.527 87.1-152.4 -94.9 -8.8 24.9 19.7 81.4 115 115 A K < + 0 0 105 -3,-1.0 2,-0.4 -6,-0.7 -7,-0.1 0.065 66.3 78.3 65.9 -26.3 27.2 19.9 84.4 116 116 A F S S- 0 0 20 -2,-1.3 -7,-0.1 -7,-0.2 -2,-0.1 -0.916 74.9-125.4-122.5 141.7 25.0 22.6 86.1 117 117 A T > - 0 0 46 -2,-0.4 4,-2.1 1,-0.1 5,-0.2 -0.332 29.4-111.1 -75.0 161.6 21.8 22.4 88.1 118 118 A I H > S+ 0 0 17 -10,-0.4 4,-2.2 1,-0.2 5,-0.1 0.907 119.7 59.7 -57.8 -39.1 18.7 24.4 87.3 119 119 A S H 4 S+ 0 0 65 1,-0.2 -1,-0.2 2,-0.2 7,-0.2 0.921 106.8 45.6 -53.4 -48.3 19.3 26.3 90.5 120 120 A E H >4 S+ 0 0 52 1,-0.2 3,-1.1 2,-0.2 -1,-0.2 0.888 112.3 50.6 -64.9 -39.5 22.7 27.4 89.2 121 121 A L H 3< S+ 0 0 3 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.811 107.3 53.4 -70.3 -28.1 21.4 28.4 85.8 122 122 A X T >X S+ 0 0 2 -4,-2.2 3,-1.6 1,-0.2 4,-1.5 0.323 74.4 114.7 -88.4 8.9 18.6 30.5 87.2 123 123 A R H <> + 0 0 42 -3,-1.1 4,-2.8 1,-0.3 5,-0.2 0.817 66.0 62.4 -51.9 -39.5 21.0 32.5 89.4 124 124 A P H 3> S+ 0 0 15 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.870 105.8 47.4 -57.3 -31.6 20.4 35.8 87.5 125 125 A F H <> S+ 0 0 20 -3,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.858 110.3 51.5 -74.2 -36.4 16.7 35.6 88.7 126 126 A E H X S+ 0 0 46 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.927 110.5 48.8 -62.5 -44.6 17.8 34.9 92.2 127 127 A A H X S+ 0 0 2 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.883 110.2 52.1 -63.6 -38.3 20.1 37.9 92.1 128 128 A F H X S+ 0 0 2 -4,-1.8 4,-2.4 -5,-0.2 6,-0.2 0.940 110.1 48.1 -58.3 -50.3 17.2 40.0 90.7 129 129 A A H <>S+ 0 0 0 -4,-2.5 5,-2.6 2,-0.2 4,-0.4 0.920 112.5 49.0 -57.7 -44.3 15.0 38.9 93.6 130 130 A N H ><5S+ 0 0 64 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.936 112.9 47.9 -60.8 -45.1 17.8 39.7 96.1 131 131 A K H 3<5S+ 0 0 71 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.853 114.9 43.5 -64.8 -38.4 18.3 43.1 94.6 132 132 A T T 3<5S- 0 0 0 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.310 113.6-113.9 -93.4 6.0 14.7 44.1 94.5 133 133 A K T < 5 + 0 0 104 -3,-1.1 -41,-2.7 -4,-0.4 2,-0.2 0.778 66.8 145.8 64.9 30.4 14.0 42.7 98.0 134 134 A X < - 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0 0 150 1,-0.1 4,-2.7 4,-0.1 3,-0.6 -0.320 39.6-105.4 -58.1 147.4 2.9 9.5 81.4 150 150 A P H 3> S+ 0 0 86 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.845 121.7 52.1 -43.0 -42.7 -0.7 10.9 81.9 151 151 A D H 3> S+ 0 0 114 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.867 110.9 45.5 -67.1 -39.9 -0.4 10.2 85.7 152 152 A A H <> S+ 0 0 24 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.856 110.9 54.6 -69.8 -36.6 2.9 12.1 86.0 153 153 A Q H X S+ 0 0 25 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.970 109.1 48.3 -58.2 -51.4 1.5 14.9 83.9 154 154 A Q H X S+ 0 0 105 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.886 110.4 50.8 -57.4 -41.1 -1.4 15.2 86.3 155 155 A R H X S+ 0 0 164 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.886 109.6 49.8 -63.7 -41.0 0.9 15.2 89.4 156 156 A L H X S+ 0 0 30 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.904 108.0 54.6 -66.4 -37.8 3.1 17.9 88.0 157 157 A L H X S+ 0 0 10 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.860 106.5 51.0 -65.5 -35.7 -0.1 20.0 87.2 158 158 A V H X S+ 0 0 81 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.880 109.2 50.5 -63.3 -42.3 -1.2 19.7 90.9 159 159 A A H X S+ 0 0 46 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.900 109.8 52.1 -61.1 -39.9 2.3 20.9 92.0 160 160 A Y H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.918 107.3 51.0 -62.6 -44.6 1.8 23.8 89.6 161 161 A Q H X S+ 0 0 56 -4,-2.2 4,-1.3 2,-0.2 5,-0.3 0.910 112.9 45.9 -58.1 -45.2 -1.6 24.7 91.1 162 162 A Q H X S+ 0 0 94 -4,-2.2 4,-2.9 2,-0.2 3,-0.2 0.903 109.3 55.7 -62.8 -42.3 0.0 24.7 94.6 163 163 A Y H < S+ 0 0 32 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.889 113.7 40.8 -57.9 -41.3 2.9 26.7 93.3 164 164 A A H < S+ 0 0 0 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.703 133.6 16.3 -78.7 -23.7 0.5 29.4 92.0 165 165 A T H < S+ 0 0 28 -4,-1.3 2,-0.5 -3,-0.2 -3,-0.2 0.667 81.8 112.9-129.2 -28.3 -1.9 29.4 95.0 166 166 A N < - 0 0 84 -4,-2.9 -4,-0.0 -5,-0.3 0, 0.0 -0.418 47.7-162.3 -59.7 109.2 -0.5 27.8 98.1 167 167 A V 0 0 105 -2,-0.5 -1,-0.2 1,-0.1 -5,-0.0 0.901 360.0 360.0 -61.9 -41.0 -0.2 30.8 100.4 168 168 A G 0 0 88 -3,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.731 360.0 360.0 -21.1 360.0 2.2 29.0 102.7 169 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 170 1 B X 0 0 56 0, 0.0 2,-0.5 0, 0.0 51,-0.0 0.000 360.0 360.0 360.0 131.3 43.9 33.9 64.4 171 2 B Q - 0 0 71 29,-0.1 51,-2.4 2,-0.0 52,-2.1 -0.840 360.0-161.3 -98.8 131.3 40.7 35.6 63.4 172 3 B T E -gh 200 223C 1 27,-2.4 29,-3.3 -2,-0.5 2,-0.5 -0.953 5.9-163.5-116.3 129.6 38.6 37.2 66.2 173 4 B L E -gh 201 224C 0 50,-2.9 52,-3.2 -2,-0.4 2,-0.7 -0.961 5.4-161.3-108.0 122.8 34.9 38.2 65.9 174 5 B I E -gh 202 225C 0 27,-3.1 29,-2.9 -2,-0.5 2,-0.8 -0.941 4.2-157.8-105.4 113.9 33.6 40.6 68.5 175 6 B I E -gh 203 226C 0 50,-3.3 52,-3.2 -2,-0.7 2,-0.7 -0.827 10.3-160.1 -88.4 108.8 29.8 40.4 68.7 176 7 B V E +gh 204 227C 2 27,-2.1 29,-2.3 -2,-0.8 2,-0.6 -0.849 13.1 178.4-100.9 113.3 28.8 43.8 70.3 177 8 B A + 0 0 0 50,-2.9 62,-0.2 -2,-0.7 61,-0.1 -0.742 23.3 137.3-120.1 76.1 25.4 43.6 71.8 178 9 B H > - 0 0 24 -2,-0.6 3,-1.1 27,-0.2 4,-0.1 -0.990 43.1-151.0-117.6 117.6 24.5 47.0 73.3 179 10 B P T 3 S+ 0 0 70 0, 0.0 28,-0.1 0, 0.0 3,-0.1 0.568 99.9 33.9 -69.3 -6.1 20.9 48.0 72.6 180 11 B E T >> S+ 0 0 84 1,-0.1 3,-1.1 2,-0.0 4,-0.9 -0.381 75.0 152.6-137.3 56.4 22.0 51.7 72.8 181 12 B L G X4 + 0 0 42 -3,-1.1 3,-0.8 1,-0.3 6,-0.1 0.848 68.6 57.2 -60.4 -39.7 25.5 51.5 71.5 182 13 B A G 34 S+ 0 0 109 1,-0.2 -1,-0.3 -4,-0.1 -2,-0.0 0.778 110.2 46.3 -64.6 -25.9 25.7 55.1 70.2 183 14 B R G <4 S+ 0 0 181 -3,-1.1 -1,-0.2 2,-0.0 -2,-0.2 0.581 86.9 112.0 -90.4 -14.6 24.9 56.4 73.7 184 15 B S << - 0 0 13 -4,-0.9 -6,-0.0 -3,-0.8 -3,-0.0 -0.367 45.1-171.4 -62.5 134.7 27.4 54.1 75.4 185 16 B N S S+ 0 0 107 2,-0.1 4,-0.3 3,-0.1 -1,-0.1 0.546 84.0 53.4-102.1 -14.3 30.4 55.9 77.0 186 17 B T S >> S+ 0 0 25 2,-0.1 3,-1.1 1,-0.1 4,-0.8 0.923 99.6 59.4 -81.7 -50.0 32.3 52.8 77.8 187 18 B Q H >> S+ 0 0 8 1,-0.2 4,-2.5 2,-0.2 3,-0.7 0.777 92.3 66.1 -55.6 -38.9 32.3 51.1 74.3 188 19 B P H 3> S+ 0 0 76 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.860 100.8 50.5 -49.9 -42.4 34.1 54.0 72.5 189 20 B F H <> S+ 0 0 79 -3,-1.1 4,-1.0 -4,-0.3 -2,-0.2 0.801 112.1 50.4 -63.0 -31.8 37.3 53.4 74.5 190 21 B F H X S+ 0 0 68 -4,-2.5 3,-1.4 1,-0.2 4,-1.3 0.949 110.3 55.0 -58.1 -46.0 36.5 50.0 69.8 192 23 B A H 3< S+ 0 0 55 -4,-1.8 4,-0.3 1,-0.3 -1,-0.2 0.823 101.0 59.8 -54.3 -36.1 39.5 52.4 69.7 193 24 B A H 3< S+ 0 0 13 -4,-1.0 -1,-0.3 -3,-0.2 -2,-0.2 0.725 116.8 29.3 -67.9 -25.2 41.7 49.8 71.4 194 25 B I H X< S+ 0 0 5 -3,-1.4 3,-2.3 -4,-0.8 6,-0.2 0.455 86.7 104.0-115.4 -3.1 41.2 47.2 68.6 195 26 B E T 3< S+ 0 0 114 -4,-1.3 -2,-0.1 1,-0.3 -3,-0.1 0.702 82.5 51.9 -52.0 -26.4 40.7 49.4 65.5 196 27 B N T 3 S+ 0 0 157 -4,-0.3 2,-0.8 -3,-0.1 -1,-0.3 0.378 83.9 94.8 -99.1 3.9 44.3 48.7 64.3 197 28 B F X - 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