==== 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 02-FEB-99 1B8V . COMPND 2 MOLECULE: PROTEIN (MALATE DEHYDROGENASE); . SOURCE 2 ORGANISM_SCIENTIFIC: AQUASPIRILLUM ARCTICUM; . AUTHOR S.Y.KIM,K.Y.HWANG,S.H.KIM,Y.S.HAN,Y.CHO . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14330.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 236 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 8.0 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 . 20 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 36.1 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 1 1 1 0 0 0 1 1 0 0 0 2 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 1 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 PARALLEL BRIDGES PER LADDER . 2 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 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 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 K 0 0 137 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.7 16.8 9.7 58.6 2 4 A T - 0 0 116 1,-0.1 0, 0.0 31,-0.1 0, 0.0 -0.378 360.0-107.4 -61.4 129.0 14.9 11.9 56.2 3 5 A P - 0 0 49 0, 0.0 2,-0.4 0, 0.0 32,-0.3 -0.239 25.1-137.2 -59.5 142.8 15.8 11.2 52.5 4 6 A M E -a 35 0A 41 30,-2.1 32,-2.5 79,-0.0 2,-0.6 -0.826 15.2-127.9-102.1 139.0 18.0 13.5 50.5 5 7 A R E -a 36 0A 86 -2,-0.4 78,-2.4 76,-0.3 79,-1.7 -0.791 24.8-168.1 -90.0 121.9 17.0 14.4 46.9 6 8 A V E -ab 37 84A 0 30,-3.2 32,-2.4 -2,-0.6 2,-0.5 -0.957 4.7-158.8-115.2 118.2 19.9 13.8 44.6 7 9 A A E -ab 38 85A 0 77,-2.9 79,-2.6 -2,-0.5 2,-0.4 -0.825 10.9-175.2 -97.1 131.6 19.6 15.2 41.0 8 10 A V E -ab 39 86A 0 30,-2.0 32,-2.7 -2,-0.5 3,-0.4 -0.991 8.1-156.6-132.0 125.2 21.9 13.6 38.4 9 11 A T E S+a 40 0A 1 77,-2.2 79,-0.4 -2,-0.4 32,-0.2 -0.562 76.1 33.6 -94.0 164.0 22.2 14.7 34.7 10 12 A G S > S+ 0 0 13 30,-0.7 3,-2.4 -2,-0.2 6,-0.4 0.763 73.6 163.7 61.9 29.9 23.4 12.6 31.8 11 13 A A T 3 + 0 0 0 29,-1.9 30,-0.1 -3,-0.4 9,-0.1 0.568 65.3 52.9 -56.3 -23.4 21.7 9.7 33.5 12 14 A A T 3 S+ 0 0 29 28,-0.2 -1,-0.3 4,-0.0 2,-0.1 0.280 95.8 99.7 -95.1 7.5 21.6 7.3 30.5 13 15 A G S <> S- 0 0 29 -3,-2.4 4,-1.4 -4,-0.1 76,-0.0 -0.345 86.1-100.6 -88.6 176.2 25.4 7.8 30.0 14 16 A Q H > S+ 0 0 141 2,-0.2 4,-1.0 1,-0.2 3,-0.3 0.915 115.5 50.2 -63.0 -52.8 28.4 5.7 30.9 15 17 A I H >> S+ 0 0 44 1,-0.2 4,-2.0 2,-0.2 3,-0.6 0.902 112.5 49.9 -53.9 -42.9 29.7 7.5 34.0 16 18 A C H 3> S+ 0 0 0 -6,-0.4 4,-3.0 1,-0.2 5,-0.4 0.835 98.5 66.8 -66.7 -28.3 26.2 7.4 35.5 17 19 A Y H 3< S+ 0 0 93 -4,-1.4 4,-0.3 -3,-0.3 -1,-0.2 0.846 113.3 32.1 -62.7 -30.4 26.0 3.7 34.7 18 20 A S H X S+ 0 0 0 -4,-2.0 4,-1.7 -5,-0.2 3,-0.5 0.937 99.1 55.0 -75.0 -54.1 27.6 6.0 39.4 20 22 A L H 3X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 5,-0.2 0.840 105.6 52.3 -51.7 -42.7 23.9 5.5 40.1 21 23 A F H 3> S+ 0 0 36 -5,-0.4 4,-1.1 -4,-0.3 -1,-0.2 0.840 110.1 48.6 -65.4 -34.8 24.2 2.0 41.6 22 24 A R H <<>S+ 0 0 79 -4,-0.7 5,-2.6 -3,-0.5 6,-0.4 0.812 110.9 49.6 -76.3 -31.7 26.8 3.1 44.1 23 25 A I H ><5S+ 0 0 1 -4,-1.7 3,-1.6 3,-0.2 6,-0.3 0.941 112.4 48.1 -69.9 -47.5 24.8 6.2 45.2 24 26 A A H 3<5S+ 0 0 1 -4,-2.4 41,-0.4 1,-0.3 -2,-0.2 0.782 106.5 58.0 -62.5 -27.7 21.7 4.0 45.7 25 27 A N T 3<5S- 0 0 65 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.599 122.1-109.7 -77.5 -11.6 23.9 1.5 47.6 26 28 A G T <>5S+ 0 0 4 -3,-1.6 4,-0.9 -4,-0.3 -3,-0.2 0.692 79.5 128.9 92.8 19.2 24.7 4.3 50.0 27 29 A D T 4< - 0 0 14 -4,-0.9 3,-1.6 1,-0.1 -1,-0.3 -0.146 36.4 -93.4 114.1 148.1 26.2 7.1 54.2 31 33 A K T 3 S+ 0 0 135 1,-0.3 -1,-0.1 -4,-0.1 -4,-0.1 0.546 124.4 51.8 -69.9 -10.5 24.6 3.7 54.8 32 34 A D T 3 S+ 0 0 100 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.293 89.9 94.3-107.6 6.4 22.0 5.3 57.0 33 35 A Q < - 0 0 18 -3,-1.6 -4,-0.2 -7,-0.1 -3,-0.1 -0.850 64.9-147.3-108.8 105.2 20.9 8.0 54.5 34 36 A P - 0 0 26 0, 0.0 -30,-2.1 0, 0.0 2,-0.3 -0.387 19.9-153.8 -65.9 145.3 17.9 7.2 52.3 35 37 A V E -ac 4 66A 3 30,-2.4 32,-2.6 -32,-0.3 33,-0.9 -0.917 17.2-156.2-126.8 148.8 18.1 8.8 48.9 36 38 A I E -ac 5 68A 23 -32,-2.5 -30,-3.2 -2,-0.3 2,-0.6 -0.986 20.6-148.3-116.0 127.8 15.6 10.0 46.2 37 39 A L E -ac 6 69A 0 31,-2.3 33,-2.5 -2,-0.5 2,-0.7 -0.891 13.4-172.3-105.2 122.8 17.0 10.1 42.7 38 40 A Q E -ac 7 70A 7 -32,-2.4 -30,-2.0 -2,-0.6 2,-0.4 -0.927 19.7-161.3-113.4 101.7 15.8 12.7 40.2 39 41 A L E -ac 8 71A 0 31,-2.9 33,-2.4 -2,-0.7 2,-0.4 -0.756 5.7-162.1 -92.9 135.0 17.4 11.7 36.9 40 42 A L E +ac 9 72A 9 -32,-2.7 -29,-1.9 -2,-0.4 -30,-0.7 -0.922 16.0 158.8-122.0 138.3 17.8 13.9 33.9 41 43 A E - 0 0 26 31,-1.5 7,-0.1 -2,-0.4 -32,-0.0 -0.917 49.3 -77.9-143.5 165.6 18.4 13.2 30.2 42 44 A I - 0 0 94 -2,-0.3 32,-0.1 1,-0.1 6,-0.1 -0.302 48.9-107.8 -63.9 154.4 17.9 15.1 26.9 43 45 A P S S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 0.682 79.5 121.5 -58.4 -20.7 14.3 15.0 25.6 44 46 A N > - 0 0 105 1,-0.1 4,-2.3 3,-0.1 3,-0.4 -0.165 68.6-128.0 -54.3 133.7 15.1 12.6 22.8 45 47 A E H > S+ 0 0 168 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.818 106.1 53.0 -46.9 -47.1 13.2 9.4 22.7 46 48 A K H > S+ 0 0 182 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.921 112.7 42.8 -59.7 -48.1 16.3 7.2 22.4 47 49 A A H > S+ 0 0 17 -3,-0.4 4,-1.8 1,-0.2 -2,-0.2 0.842 115.0 50.5 -67.1 -37.2 18.0 8.7 25.5 48 50 A Q H X S+ 0 0 47 -4,-2.3 4,-1.2 2,-0.2 -2,-0.2 0.850 110.4 48.9 -69.9 -35.5 14.7 8.7 27.5 49 51 A K H X S+ 0 0 163 -4,-2.3 4,-1.7 -5,-0.2 -2,-0.2 0.868 111.4 49.6 -72.3 -36.1 14.0 5.1 26.7 50 52 A A H X S+ 0 0 50 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.872 108.2 53.6 -68.1 -38.8 17.6 4.1 27.7 51 53 A L H X S+ 0 0 0 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.816 106.4 53.5 -64.3 -30.8 17.1 6.1 30.9 52 54 A Q H X S+ 0 0 98 -4,-1.2 4,-1.7 2,-0.2 -2,-0.2 0.914 107.1 51.8 -69.6 -39.8 14.0 4.0 31.5 53 55 A G H X S+ 0 0 24 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.876 107.6 50.8 -62.7 -42.6 16.2 0.9 31.0 54 56 A V H X S+ 0 0 15 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.868 108.4 52.6 -63.3 -39.5 18.7 2.0 33.6 55 57 A M H X S+ 0 0 16 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.853 104.9 55.8 -64.3 -37.4 15.9 2.7 36.1 56 58 A M H X S+ 0 0 102 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.923 108.4 48.1 -59.9 -44.9 14.6 -0.9 35.6 57 59 A E H < S+ 0 0 84 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.869 108.2 54.4 -62.8 -40.0 18.0 -2.2 36.5 58 60 A I H ><>S+ 0 0 1 -4,-1.9 3,-1.1 1,-0.2 5,-0.5 0.878 108.9 48.1 -63.4 -38.5 18.1 -0.0 39.6 59 61 A D H ><5S+ 0 0 99 -4,-2.0 3,-1.7 1,-0.2 -1,-0.2 0.866 104.4 61.6 -66.8 -36.9 14.8 -1.4 40.8 60 62 A D T 3<5S+ 0 0 136 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.439 94.0 64.4 -70.4 1.5 16.1 -4.9 40.1 61 63 A C T < 5S- 0 0 59 -3,-1.1 -1,-0.3 -4,-0.1 -2,-0.2 0.541 95.2-140.7 -98.6 -10.3 18.9 -4.4 42.7 62 64 A A T < 5 - 0 0 85 -3,-1.7 -3,-0.1 -4,-0.2 -2,-0.1 0.895 24.5-170.1 50.0 51.6 16.4 -4.1 45.5 63 65 A F > < - 0 0 40 -5,-0.5 3,-1.1 1,-0.1 -1,-0.2 -0.576 16.8-154.0 -74.8 117.0 18.3 -1.2 47.3 64 66 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.1 0, 0.0 -39,-0.1 0.793 92.3 54.8 -62.2 -27.7 16.8 -0.6 50.8 65 67 A L T 3 S+ 0 0 26 -41,-0.4 -30,-2.4 -31,-0.1 2,-1.2 0.617 77.4 103.5 -81.4 -16.7 18.0 3.0 50.8 66 68 A L E < +c 35 0A 32 -3,-1.1 -30,-0.2 -32,-0.2 3,-0.1 -0.570 42.1 173.9 -72.7 100.2 16.3 4.0 47.5 67 69 A A E - 0 0 61 -32,-2.6 2,-0.3 -2,-1.2 -31,-0.2 0.571 62.8 -21.9 -82.8 -11.2 13.3 6.0 48.7 68 70 A G E -c 36 0A 25 -33,-0.9 -31,-2.3 -3,-0.1 2,-0.3 -0.930 51.6-158.2 174.0 162.9 12.3 7.1 45.3 69 71 A M E +c 37 0A 34 -2,-0.3 2,-0.3 -33,-0.2 -31,-0.2 -0.839 10.9 177.9-164.8 123.0 13.3 7.7 41.7 70 72 A T E -c 38 0A 65 -33,-2.5 -31,-2.9 -2,-0.3 2,-0.4 -0.924 19.6-137.0-129.9 150.7 11.9 9.8 38.9 71 73 A A E -c 39 0A 39 -2,-0.3 2,-0.3 -33,-0.2 -31,-0.2 -0.861 23.6-176.6-107.1 145.5 12.9 10.5 35.3 72 74 A H E -c 40 0A 30 -33,-2.4 -31,-1.5 -2,-0.4 -2,-0.0 -0.932 31.0-169.8-139.4 159.6 12.9 14.0 33.7 73 75 A A S S+ 0 0 46 -2,-0.3 -33,-0.1 -33,-0.2 -1,-0.1 0.247 80.2 67.8-127.3 3.9 13.5 15.7 30.4 74 76 A D >> - 0 0 78 -32,-0.1 4,-2.3 1,-0.1 3,-1.2 -0.992 69.9-146.9-131.0 122.5 13.4 19.2 31.8 75 77 A P H 3> S+ 0 0 22 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.764 97.1 67.9 -59.5 -23.6 16.0 20.7 34.2 76 78 A M H 34 S+ 0 0 77 2,-0.2 37,-0.0 1,-0.2 -4,-0.0 0.775 111.4 30.5 -67.3 -29.8 13.2 22.7 35.9 77 79 A T H X4 S+ 0 0 64 -3,-1.2 3,-1.0 2,-0.1 -1,-0.2 0.778 115.8 59.9 -96.6 -34.5 11.5 19.6 37.3 78 80 A A H 3< S+ 0 0 0 -4,-2.3 -2,-0.2 1,-0.2 -40,-0.1 0.888 108.2 43.8 -61.2 -40.3 14.7 17.5 37.6 79 81 A F T >< S+ 0 0 0 -4,-2.1 3,-2.1 -5,-0.2 -1,-0.2 0.436 81.2 139.5 -87.6 3.2 16.3 20.0 40.0 80 82 A K T < S- 0 0 105 -3,-1.0 41,-0.2 1,-0.3 -3,-0.1 -0.247 86.0 -20.5 -53.4 116.4 13.2 20.5 42.1 81 83 A D T 3 S+ 0 0 83 39,-2.7 -76,-0.3 1,-0.2 -1,-0.3 0.664 92.2 171.5 55.9 20.4 14.1 20.7 45.8 82 84 A A < - 0 0 0 -3,-2.1 40,-1.9 1,-0.2 -1,-0.2 -0.371 26.2-168.4 -65.0 134.5 17.4 18.9 45.1 83 85 A D S S+ 0 0 52 -78,-2.4 43,-2.0 1,-0.3 2,-0.3 0.757 78.7 20.2 -89.7 -31.7 19.8 18.8 48.0 84 86 A V E -bd 6 126A 0 -79,-1.7 -77,-2.9 41,-0.2 2,-0.4 -0.985 68.0-165.2-138.5 145.1 22.7 17.6 45.9 85 87 A A E -bd 7 127A 0 41,-2.3 43,-2.4 -2,-0.3 2,-0.6 -0.996 6.9-165.8-137.8 129.1 23.3 17.8 42.1 86 88 A L E -bd 8 128A 0 -79,-2.6 -77,-2.2 -2,-0.4 2,-1.2 -0.967 10.8-158.8-115.2 107.8 25.8 16.0 40.0 87 89 A L E + d 0 129A 0 41,-3.0 43,-2.5 -2,-0.6 44,-2.3 -0.758 35.4 144.5 -90.9 87.8 26.1 17.6 36.6 88 90 A V + 0 0 20 -2,-1.2 44,-0.2 -79,-0.4 -1,-0.2 0.706 40.5 96.9 -94.5 -30.3 27.6 14.9 34.5 89 91 A G + 0 0 17 -3,-0.2 2,-0.3 42,-0.1 42,-0.2 -0.413 48.7 142.3 -65.5 136.0 25.7 15.6 31.2 90 92 A A - 0 0 38 -2,-0.1 16,-0.1 40,-0.1 42,-0.0 -0.983 54.1 -91.6-166.1 163.6 27.6 17.7 28.7 91 93 A R - 0 0 121 -2,-0.3 15,-0.1 41,-0.2 2,-0.1 -0.788 41.7-147.8 -88.4 117.4 28.3 18.1 25.0 92 94 A P - 0 0 90 0, 0.0 2,-0.6 0, 0.0 13,-0.0 -0.320 24.6 -97.7 -77.9 167.8 31.4 16.1 23.9 93 95 A R - 0 0 146 -2,-0.1 3,-0.1 1,-0.0 6,-0.1 -0.766 45.2-177.2 -93.6 120.5 33.7 17.3 21.1 94 96 A G > - 0 0 32 -2,-0.6 3,-0.9 1,-0.2 2,-0.2 -0.180 37.9 -49.6-101.1-166.5 33.1 15.8 17.6 95 97 A P T 3 S+ 0 0 139 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.458 122.2 4.7 -67.7 136.1 34.7 16.0 14.1 96 98 A G T 3 S+ 0 0 83 1,-0.2 2,-0.6 -2,-0.2 -3,-0.0 0.358 95.6 137.2 70.9 -5.6 35.5 19.4 12.7 97 99 A M < - 0 0 29 -3,-0.9 -1,-0.2 4,-0.1 2,-0.1 -0.625 42.3-150.9 -79.5 117.7 34.3 20.9 16.0 98 100 A E > - 0 0 103 -2,-0.6 4,-1.7 -3,-0.1 3,-0.3 -0.308 28.2-103.8 -82.4 168.3 36.6 23.7 17.2 99 101 A R H > S+ 0 0 80 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.848 122.4 54.2 -59.4 -39.7 37.3 24.7 20.8 100 102 A K H > S+ 0 0 130 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.830 107.9 51.1 -65.0 -31.7 35.1 27.7 20.5 101 103 A D H > S+ 0 0 71 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.829 110.0 49.4 -71.8 -36.6 32.3 25.4 19.4 102 104 A L H X S+ 0 0 29 -4,-1.7 4,-2.1 2,-0.2 5,-0.2 0.924 111.2 48.6 -67.6 -47.0 32.8 23.1 22.3 103 105 A L H X S+ 0 0 8 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.900 114.3 45.3 -60.8 -45.7 32.8 26.0 24.9 104 106 A E H X S+ 0 0 70 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.888 109.9 53.3 -66.4 -43.4 29.6 27.6 23.4 105 107 A A H X S+ 0 0 27 -4,-1.8 4,-0.9 1,-0.2 -2,-0.2 0.949 116.8 39.6 -57.0 -47.3 27.7 24.3 23.2 106 108 A N H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 3,-0.2 0.840 109.8 59.4 -72.9 -33.3 28.4 23.6 26.8 107 109 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 5,-0.3 0.917 104.2 51.9 -59.5 -41.4 27.9 27.2 27.9 108 110 A Q H X S+ 0 0 110 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.795 111.2 47.9 -70.4 -24.8 24.3 26.9 26.6 109 111 A I H X S+ 0 0 49 -4,-0.9 4,-2.2 -3,-0.2 -2,-0.2 0.958 115.2 43.0 -76.9 -52.0 23.7 23.8 28.6 110 112 A F H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.679 107.2 57.1 -71.5 -21.8 25.1 25.1 31.8 111 113 A T H X S+ 0 0 17 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.922 113.0 44.1 -72.7 -41.0 23.5 28.5 31.8 112 114 A V H X S+ 0 0 71 -4,-0.9 4,-2.1 -5,-0.3 -2,-0.2 0.915 115.6 45.4 -66.9 -46.9 20.1 26.8 31.5 113 115 A Q H X S+ 0 0 19 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.877 113.0 52.5 -66.0 -36.3 20.9 24.2 34.2 114 116 A G H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.899 109.5 47.3 -65.4 -43.0 22.3 26.9 36.4 115 117 A K H X S+ 0 0 117 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.892 111.0 53.3 -64.3 -39.6 19.2 29.1 36.1 116 118 A A H X S+ 0 0 0 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136 138 A T H > S+ 0 0 6 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.865 112.4 51.7 -65.3 -39.2 34.5 26.2 33.3 137 139 A N H X S+ 0 0 1 -4,-2.8 4,-2.0 -6,-0.2 -1,-0.2 0.846 109.2 51.8 -66.7 -32.6 31.1 24.6 33.2 138 140 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.821 108.4 51.9 -69.6 -34.2 31.0 25.0 37.0 139 141 A Y H X S+ 0 0 20 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.880 109.2 48.8 -68.5 -42.5 31.8 28.7 36.6 140 142 A I H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.935 113.2 47.1 -62.8 -48.5 29.0 29.2 34.1 141 143 A A H < S+ 0 0 0 -4,-2.0 4,-0.4 2,-0.2 -2,-0.2 0.920 113.2 48.7 -58.8 -49.7 26.5 27.4 36.3 142 144 A M H >< S+ 0 0 13 -4,-2.2 3,-1.4 1,-0.2 -1,-0.2 0.926 112.5 47.9 -55.7 -50.1 27.6 29.4 39.4 143 145 A K H 3< S+ 0 0 107 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.803 109.7 54.5 -63.0 -28.8 27.4 32.7 37.4 144 146 A S T 3< S+ 0 0 16 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.507 101.1 63.7 -84.8 -0.8 23.9 31.7 36.2 145 147 A A X + 0 0 2 -3,-1.4 3,-1.7 -4,-0.4 -1,-0.2 -0.476 56.1 162.0-124.6 65.9 22.7 31.1 39.8 146 148 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.695 72.3 57.1 -56.2 -26.7 22.9 34.5 41.5 147 149 A S T 3 S+ 0 0 70 2,-0.1 -2,-0.0 3,-0.0 3,-0.0 0.647 97.0 74.4 -83.6 -12.7 20.5 33.6 44.4 148 150 A L S < S- 0 0 14 -3,-1.7 2,-0.3 -6,-0.2 -24,-0.1 -0.635 95.4 -94.7 -99.7 154.9 22.6 30.6 45.6 149 151 A P > - 0 0 46 0, 0.0 3,-1.6 0, 0.0 -2,-0.1 -0.546 28.1-138.8 -68.7 131.2 26.0 30.8 47.5 150 152 A A G > S+ 0 0 49 -2,-0.3 3,-1.7 1,-0.3 -8,-0.1 0.781 98.4 66.7 -59.9 -32.8 28.9 30.6 45.0 151 153 A K G 3 S+ 0 0 95 1,-0.3 -1,-0.3 116,-0.1 141,-0.1 0.659 87.7 71.2 -65.2 -13.6 30.9 28.3 47.3 152 154 A N G < S+ 0 0 6 -3,-1.6 -25,-2.8 -26,-0.1 2,-0.7 0.458 81.4 84.6 -80.4 -5.0 28.3 25.6 46.6 153 155 A F E < +e 127 0A 1 -3,-1.7 2,-0.3 -27,-0.1 -25,-0.2 -0.901 59.4 166.2-103.9 113.3 29.5 25.2 43.0 154 156 A T E -e 128 0A 0 -27,-2.0 -25,-1.9 -2,-0.7 2,-0.3 -0.784 26.0-144.6-125.3 162.6 32.4 22.8 42.6 155 157 A A E -eF 129 266A 0 111,-2.3 111,-2.0 -2,-0.3 2,-0.6 -0.912 31.9-104.1-122.3 152.6 34.2 21.0 39.9 156 158 A M + 0 0 7 -27,-1.9 -21,-0.1 -2,-0.3 -22,-0.1 -0.713 50.7 147.5 -88.0 117.1 35.8 17.5 40.1 157 159 A L > + 0 0 0 -2,-0.6 4,-2.0 107,-0.3 3,-0.2 0.195 52.5 99.6-119.9 0.6 39.6 17.3 40.4 158 160 A R H > S+ 0 0 27 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.770 75.7 56.1 -62.2 -31.2 39.2 14.2 42.5 159 161 A L H > S+ 0 0 11 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.903 109.2 46.3 -69.1 -39.7 40.0 11.8 39.6 160 162 A D H > S+ 0 0 5 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.891 113.8 51.6 -65.0 -40.5 43.3 13.7 39.0 161 163 A H H X S+ 0 0 9 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.905 111.7 43.4 -61.2 -49.8 43.9 13.5 42.7 162 164 A N H X S+ 0 0 33 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.809 112.4 53.8 -68.8 -32.3 43.3 9.7 43.0 163 165 A R H X S+ 0 0 30 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.859 109.5 48.1 -68.3 -38.5 45.3 9.0 39.9 164 166 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.884 109.9 53.5 -66.2 -40.2 48.2 10.9 41.4 165 167 A L H X S+ 0 0 27 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.869 107.0 52.3 -59.1 -43.4 47.7 8.9 44.6 166 168 A S H X S+ 0 0 49 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.943 109.0 48.1 -61.2 -49.7 48.0 5.7 42.6 167 169 A Q H X S+ 0 0 37 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.860 111.0 51.0 -62.7 -39.0 51.3 6.6 40.9 168 170 A I H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 6,-0.3 0.925 110.9 48.0 -64.5 -46.1 52.9 7.7 44.2 169 171 A A H X>S+ 0 0 12 -4,-2.0 4,-1.9 1,-0.2 5,-0.8 0.916 112.1 49.5 -59.9 -44.7 51.9 4.4 45.9 170 172 A A H <5S+ 0 0 81 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.829 113.6 47.3 -64.1 -33.5 53.2 2.4 43.0 171 173 A K H <5S+ 0 0 100 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.877 119.6 36.4 -75.5 -42.3 56.5 4.3 43.1 172 174 A T H <5S- 0 0 26 -4,-2.6 -2,-0.2 2,-0.2 -3,-0.2 0.606 99.6-129.4 -87.9 -11.4 57.1 4.1 46.8 173 175 A G T <5 + 0 0 68 -4,-1.9 -3,-0.2 1,-0.3 -4,-0.1 0.669 67.2 130.5 69.8 15.1 55.7 0.5 47.2 174 176 A K < - 0 0 83 -5,-0.8 -1,-0.3 -6,-0.3 -2,-0.2 -0.762 69.3 -88.4-102.0 150.9 53.5 1.9 50.0 175 177 A P > - 0 0 77 0, 0.0 3,-2.4 0, 0.0 4,-0.5 -0.273 31.4-128.0 -59.2 133.1 49.8 1.3 50.4 176 178 A V G 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198 A Y + 0 0 2 -2,-0.6 11,-0.4 -14,-0.2 3,-0.3 0.210 47.6 105.5-109.1 11.6 53.8 16.1 46.0 197 199 A R S S+ 0 0 39 1,-0.2 -1,-0.1 9,-0.1 10,-0.1 0.688 91.2 30.6 -64.2 -26.9 56.0 18.5 48.0 198 200 A Y S S+ 0 0 69 -17,-0.4 -1,-0.2 -3,-0.2 -16,-0.1 0.370 89.6 124.3-110.8 -2.1 54.0 18.2 51.3 199 201 A A - 0 0 2 -3,-0.3 7,-2.0 -16,-0.1 8,-0.5 -0.341 40.4-168.7 -61.7 140.0 52.9 14.5 50.8 200 202 A Q E -JK 180 205B 64 -20,-2.0 -20,-2.7 5,-0.2 2,-0.4 -0.947 20.3-160.7-132.4 152.6 53.9 12.2 53.7 201 203 A I E > S-JK 179 204B 2 3,-2.3 3,-1.0 -2,-0.3 -22,-0.2 -0.940 87.6 -17.8-134.5 107.9 53.9 8.4 54.3 202 204 A D T 3 S- 0 0 128 -24,-0.7 3,-0.1 -2,-0.4 -23,-0.1 0.771 128.8 -53.7 64.7 31.2 54.1 7.5 58.0 203 205 A G T 3 S+ 0 0 52 1,-0.3 2,-0.4 -23,-0.0 -1,-0.3 0.561 114.9 120.3 81.6 8.5 55.3 10.9 58.8 204 206 A A E < S-K 201 0B 41 -3,-1.0 -3,-2.3 1,-0.0 -1,-0.3 -0.872 72.2-103.3-108.9 141.6 58.1 10.6 56.3 205 207 A S E > -K 200 0B 38 -2,-0.4 4,-1.6 -5,-0.2 -5,-0.2 -0.427 20.6-159.6 -66.1 119.0 58.6 12.9 53.3 206 208 A V H > S+ 0 0 0 -7,-2.0 4,-2.3 -2,-0.3 5,-0.2 0.888 93.4 54.9 -63.2 -41.6 57.5 11.4 50.0 207 209 A K H > S+ 0 0 72 -8,-0.5 4,-2.6 -11,-0.4 5,-0.4 0.903 113.0 40.4 -58.9 -46.0 59.6 13.8 48.0 208 210 A D H 4 S+ 0 0 100 2,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.744 110.5 59.8 -74.8 -26.6 62.8 12.9 50.0 209 211 A M H < S+ 0 0 76 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.920 115.0 34.3 -65.0 -46.2 61.8 9.3 49.9 210 212 A I H < S- 0 0 25 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.884 85.8-173.1 -76.0 -40.8 61.9 9.3 46.1 211 213 A N < + 0 0 125 -4,-2.6 -3,-0.1 -5,-0.2 -4,-0.1 0.876 50.2 100.4 45.7 50.6 64.8 11.8 46.0 212 214 A D >> + 0 0 83 -5,-0.4 3,-1.4 1,-0.0 4,-1.2 -0.516 42.4 179.2-162.4 85.7 64.5 12.3 42.2 213 215 A D H 3> S+ 0 0 53 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.642 82.6 68.2 -66.4 -16.6 62.8 15.5 41.1 214 216 A A H 3> S+ 0 0 46 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.844 97.6 52.6 -69.3 -34.4 63.5 14.5 37.5 215 217 A W H <>>S+ 0 0 21 -3,-1.4 5,-2.9 2,-0.2 4,-1.8 0.912 107.7 52.9 -63.8 -42.6 61.0 11.6 38.1 216 218 A N H <>S+ 0 0 4 -4,-1.2 5,-2.2 3,-0.2 -2,-0.2 0.965 117.2 35.4 -56.4 -53.8 58.6 14.2 39.3 217 219 A R H <5S+ 0 0 128 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.933 128.1 29.6 -69.4 -53.5 58.9 16.4 36.1 218 220 A D H <5S+ 0 0 112 -4,-2.7 -3,-0.2 -5,-0.2 -1,-0.2 0.567 134.5 18.5 -91.3 -4.2 59.3 13.9 33.3 219 221 A T T X5S+ 0 0 55 -4,-1.8 4,-1.7 -5,-0.3 5,-0.2 0.673 121.0 44.2-126.6 -58.7 57.4 10.9 34.6 220 222 A F H > S+ 0 0 51 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.823 111.8 52.3 -64.1 -32.9 53.0 13.6 32.4 223 225 A T H X S+ 0 0 51 -4,-1.7 4,-0.5 2,-0.2 -2,-0.2 0.926 113.4 41.4 -68.7 -48.7 51.6 10.1 33.4 224 226 A V H >< S+ 0 0 2 -4,-1.9 3,-1.2 -5,-0.2 4,-0.4 0.948 114.1 54.7 -64.3 -44.4 48.8 11.5 35.6 225 227 A G H 3< S+ 0 0 19 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.802 118.7 32.3 -59.7 -31.2 48.1 14.3 33.0 226 228 A K H >X S+ 0 0 139 -4,-1.4 4,-1.6 -5,-0.2 3,-0.8 0.281 83.9 111.4-111.3 12.8 47.6 11.8 30.2 227 229 A R H S+ 0 0 20 -4,-0.4 4,-2.0 1,-0.2 -1,-0.3 0.873 106.4 48.9 -62.8 -38.2 42.7 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