==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-MAR-13 4BGT . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CHLOROFLEXUS AURANTIACUS; . AUTHOR R.TALON,D.MADERN,E.GIRARD . 618 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26479.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 463 74.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 10.0 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 44 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 229 37.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.3 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 0 0 0 2 0 2 6 0 0 2 2 0 0 2 0 0 1 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 6 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 . 3 4 2 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 2 0 0 0 0 0 1 0 1 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 M 0 0 228 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-158.9 -30.8 40.1 -4.4 2 2 A R - 0 0 123 1,-0.1 25,-0.1 25,-0.0 24,-0.1 -0.277 360.0-100.5 -67.8 150.5 -28.8 39.2 -1.3 3 3 A K - 0 0 94 23,-0.2 25,-2.8 68,-0.1 2,-0.4 -0.330 37.3-144.3 -59.5 152.6 -25.0 39.3 -1.2 4 4 A K E -a 28 0A 50 23,-0.2 68,-2.8 66,-0.1 69,-1.3 -0.991 16.0-174.4-129.5 128.5 -23.4 35.9 -1.5 5 5 A I E -ab 29 73A 0 23,-2.9 25,-2.8 -2,-0.4 2,-0.5 -0.982 7.0-161.4-123.7 126.2 -20.2 34.8 0.3 6 6 A S E -ab 30 74A 0 67,-2.2 69,-3.1 -2,-0.5 2,-0.5 -0.896 3.9-164.1-106.0 132.8 -18.4 31.5 -0.4 7 7 A I E -ab 31 75A 0 23,-3.3 25,-2.6 -2,-0.5 2,-0.6 -0.979 7.5-153.7-120.6 115.7 -15.9 30.3 2.3 8 8 A I E +ab 32 76A 3 67,-3.4 69,-3.3 -2,-0.5 70,-1.1 -0.827 68.7 38.5 -96.9 119.3 -13.6 27.5 1.1 9 9 A G - 0 0 4 23,-3.4 24,-0.2 -2,-0.6 5,-0.2 0.527 66.2-146.1 105.2 103.1 -12.3 25.3 3.9 10 10 A A + 0 0 1 4,-0.2 23,-0.1 21,-0.1 32,-0.1 -0.081 57.8 118.5 -95.4 35.9 -14.8 24.3 6.6 11 11 A G S > S- 0 0 37 4,-0.0 4,-2.9 -2,-0.0 5,-0.3 -0.005 87.5 -68.8 -81.5-163.7 -12.2 24.2 9.5 12 12 A F H > S+ 0 0 120 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.886 133.9 44.9 -58.9 -43.1 -12.2 26.4 12.6 13 13 A V H > S+ 0 0 33 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.962 116.0 44.6 -69.8 -49.1 -11.4 29.6 10.7 14 14 A G H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.930 116.6 45.3 -59.5 -48.2 -13.8 29.1 7.8 15 15 A S H X S+ 0 0 23 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.903 113.8 48.9 -66.1 -40.3 -16.7 28.1 10.1 16 16 A T H X S+ 0 0 19 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.870 109.7 52.3 -68.7 -36.4 -16.1 30.9 12.6 17 17 A T H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.918 108.2 52.0 -61.9 -43.6 -15.9 33.4 9.7 18 18 A A H X S+ 0 0 2 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.914 105.7 55.1 -57.3 -43.2 -19.3 32.1 8.5 19 19 A H H X S+ 0 0 72 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.933 109.1 47.7 -56.8 -47.0 -20.7 32.6 12.0 20 20 A W H X S+ 0 0 82 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.900 112.4 46.5 -63.1 -45.7 -19.7 36.2 11.9 21 21 A L H <>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 6,-0.3 0.909 115.4 47.1 -61.5 -43.9 -21.0 37.0 8.5 22 22 A A H ><5S+ 0 0 0 -4,-2.8 3,-2.1 -5,-0.2 -2,-0.2 0.931 107.3 54.4 -66.8 -45.4 -24.3 35.3 9.2 23 23 A A H 3<5S+ 0 0 43 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.889 112.1 46.3 -55.5 -40.2 -24.9 36.9 12.7 24 24 A K T 3<5S- 0 0 130 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.430 109.9-127.4 -82.0 1.2 -24.5 40.3 11.0 25 25 A E T < 5 + 0 0 100 -3,-2.1 -3,-0.2 -4,-0.2 -2,-0.1 0.831 55.4 152.9 56.2 37.3 -26.8 39.2 8.1 26 26 A L < - 0 0 19 -5,-2.5 2,-0.3 1,-0.2 -23,-0.2 0.705 60.9 -55.2 -74.6 -22.2 -24.2 40.2 5.6 27 27 A G S S- 0 0 3 -6,-0.3 -23,-0.2 -25,-0.1 -1,-0.2 -0.931 70.9 -51.2 167.9 176.8 -25.3 37.8 2.9 28 28 A D E -a 4 0A 32 -25,-2.8 -23,-2.9 -2,-0.3 2,-0.4 -0.513 58.0-144.3 -69.1 140.4 -26.1 34.2 2.0 29 29 A I E -ac 5 59A 0 29,-2.9 31,-2.9 -25,-0.2 2,-0.5 -0.946 16.2-167.0-120.3 128.4 -23.2 32.0 3.0 30 30 A V E -ac 6 60A 8 -25,-2.8 -23,-3.3 -2,-0.4 2,-0.6 -0.973 7.1-164.2-113.4 120.5 -21.8 28.9 1.2 31 31 A L E -ac 7 61A 3 29,-3.4 31,-2.6 -2,-0.5 2,-0.4 -0.927 12.9-173.2-106.2 115.1 -19.3 26.8 3.2 32 32 A L E +ac 8 62A 1 -25,-2.6 -23,-3.4 -2,-0.6 2,-0.3 -0.888 12.5 157.3-113.8 139.1 -17.4 24.4 0.9 33 33 A D - 0 0 34 29,-1.8 4,-0.1 -2,-0.4 7,-0.1 -0.976 44.1-125.0-148.5 159.9 -14.9 21.6 1.9 34 34 A F S S+ 0 0 131 -2,-0.3 2,-0.4 2,-0.1 -1,-0.1 0.822 89.2 86.4 -68.1 -36.4 -13.6 18.4 0.3 35 35 A V S S- 0 0 82 1,-0.1 3,-0.2 -3,-0.1 -2,-0.1 -0.565 83.6-126.5 -75.8 125.0 -14.7 16.3 3.2 36 36 A E S S+ 0 0 161 -2,-0.4 2,-0.9 1,-0.2 -1,-0.1 -0.406 85.9 13.2 -69.2 145.6 -18.2 15.1 2.8 37 37 A G S > S+ 0 0 45 1,-0.1 4,-2.5 -4,-0.1 -1,-0.2 -0.188 103.6 86.0 89.6 -44.7 -20.5 15.8 5.8 38 38 A V H > S+ 0 0 65 -2,-0.9 4,-2.6 -3,-0.2 5,-0.2 0.940 94.4 38.9 -61.7 -52.8 -18.4 18.3 7.7 39 39 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.884 116.6 52.7 -66.6 -35.2 -19.4 21.5 5.9 40 40 A Q H > S+ 0 0 69 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.905 112.1 47.0 -61.1 -40.9 -23.0 20.4 5.7 41 41 A G H X S+ 0 0 41 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.933 113.8 44.6 -68.2 -49.7 -22.9 19.7 9.5 42 42 A K H X S+ 0 0 80 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.910 113.9 51.1 -62.3 -44.7 -21.3 23.0 10.5 43 43 A A H X S+ 0 0 2 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.895 111.6 46.7 -58.2 -43.0 -23.6 25.0 8.2 44 44 A L H X S+ 0 0 93 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.900 110.8 52.0 -71.0 -37.4 -26.8 23.4 9.5 45 45 A D H X S+ 0 0 115 -4,-2.1 4,-0.7 2,-0.2 -2,-0.2 0.963 113.0 45.3 -59.4 -51.9 -25.7 23.9 13.1 46 46 A L H >< S+ 0 0 21 -4,-2.6 3,-1.0 1,-0.2 4,-0.3 0.896 111.8 52.6 -58.5 -42.3 -25.0 27.6 12.4 47 47 A Y H >< S+ 0 0 111 -4,-2.4 3,-1.9 1,-0.2 -1,-0.2 0.879 102.1 59.2 -62.7 -37.4 -28.4 27.9 10.6 48 48 A E H 3< S+ 0 0 120 -4,-2.2 -1,-0.2 1,-0.3 4,-0.2 0.658 97.6 61.0 -70.9 -14.0 -30.2 26.4 13.5 49 49 A A T XX S+ 0 0 21 -3,-1.0 4,-2.3 -4,-0.7 3,-0.9 0.568 80.8 93.0 -79.3 -13.3 -29.0 29.2 15.7 50 50 A S H <>>S+ 0 0 17 -3,-1.9 4,-2.1 -4,-0.3 5,-0.9 0.814 77.9 52.3 -59.5 -35.6 -30.8 31.7 13.4 51 51 A P H 345S+ 0 0 111 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.805 114.5 45.7 -73.0 -22.3 -34.1 32.1 15.3 52 52 A I H <45S+ 0 0 150 -3,-0.9 -2,-0.2 -4,-0.2 -3,-0.1 0.895 120.0 38.2 -77.3 -42.9 -32.2 32.8 18.5 53 53 A E H <5S- 0 0 78 -4,-2.3 -3,-0.2 2,-0.1 -1,-0.1 0.639 105.2-127.4 -87.6 -16.1 -29.7 35.2 16.9 54 54 A G T <5 + 0 0 57 -4,-2.1 2,-0.4 -5,-0.3 -4,-0.1 0.745 55.7 140.8 80.2 27.1 -32.3 36.8 14.6 55 55 A F < - 0 0 3 -5,-0.9 2,-0.6 -6,-0.1 -1,-0.2 -0.861 37.9-158.4-108.0 139.9 -30.6 36.6 11.3 56 56 A D + 0 0 119 -2,-0.4 2,-0.3 -34,-0.1 -28,-0.0 -0.792 46.3 115.6-112.8 84.7 -32.2 35.8 7.9 57 57 A V - 0 0 3 -2,-0.6 2,-0.2 -10,-0.1 -29,-0.1 -0.976 65.6-108.3-139.3 154.0 -29.6 34.5 5.5 58 58 A R - 0 0 148 -2,-0.3 -29,-2.9 2,-0.0 2,-0.4 -0.597 27.3-164.3 -76.9 140.7 -29.2 31.1 3.8 59 59 A V E -c 29 0A 15 -2,-0.2 2,-0.4 -31,-0.2 -29,-0.2 -0.904 13.6-177.7-131.1 100.9 -26.2 29.0 5.2 60 60 A T E -c 30 0A 36 -31,-2.9 -29,-3.4 -2,-0.4 2,-0.4 -0.860 15.5-156.6-108.4 131.2 -25.4 26.2 2.8 61 61 A G E +c 31 0A 16 -2,-0.4 2,-0.3 -31,-0.2 -29,-0.2 -0.882 28.1 163.3-102.4 141.6 -22.7 23.5 3.3 62 62 A T E -c 32 0A 8 -31,-2.6 -29,-1.8 -2,-0.4 3,-0.0 -0.992 48.8-157.8-155.7 156.9 -21.4 21.8 0.2 63 63 A N S S+ 0 0 50 -2,-0.3 2,-0.6 -31,-0.2 -31,-0.1 0.277 79.2 89.7-108.7 2.2 -18.8 19.7 -1.5 64 64 A N > - 0 0 93 1,-0.1 3,-1.9 2,-0.0 4,-0.2 -0.894 63.5-154.4-112.9 118.3 -19.7 21.1 -5.0 65 65 A Y G > S+ 0 0 17 -2,-0.6 3,-2.0 1,-0.3 4,-0.2 0.754 91.2 75.5 -57.2 -24.9 -18.1 24.2 -6.4 66 66 A A G > S+ 0 0 57 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.817 86.3 62.5 -57.3 -29.4 -21.2 24.8 -8.5 67 67 A D G < S+ 0 0 71 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.641 95.4 60.9 -72.6 -12.4 -22.9 26.0 -5.3 68 68 A T G X S+ 0 0 1 -3,-2.0 3,-0.8 -4,-0.2 -1,-0.3 0.400 76.3 136.8 -91.4 0.8 -20.4 28.9 -5.0 69 69 A A T < + 0 0 22 -3,-1.4 41,-0.2 1,-0.2 40,-0.1 -0.138 68.1 8.8 -58.2 144.2 -21.4 30.4 -8.4 70 70 A N T 3 S+ 0 0 126 39,-2.8 -1,-0.2 1,-0.2 2,-0.2 0.852 83.9 168.1 59.2 39.0 -21.8 34.2 -8.6 71 71 A S < - 0 0 5 -3,-0.8 41,-0.2 1,-0.1 -66,-0.2 -0.560 36.3-146.4 -79.8 149.0 -20.4 35.0 -5.2 72 72 A D S S+ 0 0 58 -68,-2.8 42,-1.8 1,-0.3 2,-0.3 0.760 87.5 18.8 -81.3 -30.7 -19.5 38.6 -4.3 73 73 A V E -bd 5 114A 0 -69,-1.3 -67,-2.2 40,-0.2 2,-0.5 -0.997 65.1-158.3-140.9 137.7 -16.6 37.5 -2.1 74 74 A I E -bd 6 115A 2 40,-2.5 42,-2.8 -2,-0.3 2,-0.5 -0.987 10.3-165.6-113.9 124.3 -14.6 34.2 -2.0 75 75 A V E -bd 7 116A 0 -69,-3.1 -67,-3.4 -2,-0.5 2,-0.6 -0.937 3.1-160.6-107.2 130.0 -12.7 33.5 1.3 76 76 A V E +bd 8 117A 1 40,-2.3 42,-2.4 -2,-0.5 -67,-0.2 -0.932 26.9 154.4-114.9 115.4 -10.1 30.7 1.2 77 77 A T + 0 0 21 -69,-3.3 -68,-0.2 -2,-0.6 2,-0.1 0.530 33.9 122.6-111.5 -8.9 -9.0 29.2 4.5 78 78 A S + 0 0 20 -70,-1.1 2,-0.3 41,-0.1 40,-0.1 -0.325 36.6 132.5 -62.6 122.9 -7.9 25.8 3.2 79 79 A G - 0 0 36 -2,-0.1 16,-0.1 40,-0.1 17,-0.0 -0.925 61.5 -89.3-173.3 144.8 -4.3 25.2 4.1 80 80 A A - 0 0 18 -2,-0.3 3,-0.3 11,-0.2 40,-0.2 -0.382 60.8-117.4 -61.4 136.3 -1.8 22.7 5.6 81 81 A P - 0 0 86 0, 0.0 2,-1.8 0, 0.0 -1,-0.1 0.154 61.6 -0.9 -82.3 176.2 -1.7 23.2 9.4 82 82 A R S S- 0 0 149 1,-0.3 -2,-0.0 2,-0.1 135,-0.0 0.203 105.8 -76.2 47.5 -2.0 0.4 24.2 12.4 83 83 A K - 0 0 166 -2,-1.8 -1,-0.3 -3,-0.3 5,-0.1 0.973 70.0-142.0 54.7 77.5 3.7 24.8 10.5 84 84 A P - 0 0 34 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.361 27.8 -91.4 -70.9 -6.9 3.6 21.0 10.6 85 85 A G S S+ 0 0 74 1,-0.4 2,-0.1 2,-0.1 3,-0.1 0.348 93.3 112.5 108.0 -3.0 7.2 19.9 11.2 86 86 A M S S- 0 0 90 1,-0.2 -1,-0.4 2,-0.1 3,-0.0 -0.291 80.3 -75.3 -83.8-179.9 8.0 19.6 7.5 87 87 A S > - 0 0 58 1,-0.1 4,-1.6 -2,-0.1 -1,-0.2 -0.253 41.0-110.5 -68.5 166.3 10.5 21.9 5.8 88 88 A R H > S+ 0 0 118 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.929 122.8 52.0 -60.3 -43.0 9.4 25.5 4.9 89 89 A E H > S+ 0 0 96 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.871 103.8 54.7 -62.9 -42.3 9.5 24.4 1.3 90 90 A D H > S+ 0 0 73 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.893 105.5 54.7 -55.9 -42.6 7.3 21.3 1.9 91 91 A L H X S+ 0 0 21 -4,-1.6 4,-2.1 1,-0.2 -11,-0.2 0.887 108.5 48.0 -60.7 -40.5 4.7 23.7 3.5 92 92 A I H X S+ 0 0 0 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.903 110.2 51.3 -68.1 -44.3 4.6 25.9 0.3 93 93 A K H X S+ 0 0 104 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.938 112.4 44.9 -59.3 -48.0 4.3 22.9 -2.1 94 94 A V H X S+ 0 0 44 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.938 117.6 44.1 -66.2 -44.5 1.3 21.4 -0.2 95 95 A N H X S+ 0 0 0 -4,-2.1 4,-2.5 -5,-0.2 -1,-0.2 0.801 109.7 56.7 -70.6 -28.1 -0.5 24.7 0.2 96 96 A A H X S+ 0 0 5 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.938 108.2 47.1 -66.9 -46.4 0.3 25.8 -3.4 97 97 A D H X S+ 0 0 91 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.915 114.4 47.2 -58.6 -43.9 -1.5 22.6 -4.7 98 98 A I H X S+ 0 0 48 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.922 113.8 47.8 -63.3 -43.2 -4.4 23.3 -2.4 99 99 A T H X S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.2 5,-0.3 0.924 111.4 49.6 -66.9 -44.6 -4.6 26.9 -3.4 100 100 A R H X S+ 0 0 127 -4,-3.0 4,-2.5 2,-0.2 5,-0.3 0.921 112.1 48.1 -59.8 -45.8 -4.4 26.1 -7.1 101 101 A A H X S+ 0 0 34 -4,-2.3 4,-1.2 -5,-0.2 -2,-0.2 0.943 115.7 45.4 -61.5 -45.5 -7.2 23.5 -6.8 102 102 A C H X S+ 0 0 3 -4,-2.7 4,-2.3 -5,-0.2 5,-0.2 0.937 118.4 39.8 -61.6 -51.3 -9.4 25.9 -4.8 103 103 A I H X S+ 0 0 1 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.919 110.9 56.0 -72.8 -40.1 -8.9 29.0 -7.0 104 104 A S H < S+ 0 0 59 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.814 116.2 39.3 -62.4 -28.5 -9.0 27.2 -10.4 105 105 A Q H < S+ 0 0 90 -4,-1.2 4,-0.3 -5,-0.3 -1,-0.2 0.874 123.5 36.2 -86.4 -40.0 -12.4 25.8 -9.5 106 106 A A H >X S+ 0 0 1 -4,-2.3 3,-1.3 -5,-0.2 4,-0.8 0.894 105.5 63.5 -83.8 -41.3 -14.0 28.8 -7.7 107 107 A A G >< S+ 0 0 2 -4,-2.5 3,-1.2 1,-0.3 6,-0.2 0.889 99.3 51.7 -57.6 -46.9 -12.7 31.8 -9.6 108 108 A P G 34 S+ 0 0 93 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.712 108.6 54.3 -62.4 -18.0 -14.3 31.0 -13.1 109 109 A L G <4 S+ 0 0 61 -3,-1.3 -39,-2.8 -4,-0.3 -2,-0.2 0.659 116.8 35.0 -90.8 -16.6 -17.7 30.6 -11.3 110 110 A S X< + 0 0 0 -3,-1.2 3,-2.1 -4,-0.8 -1,-0.2 -0.569 68.1 167.4-134.0 68.0 -17.6 34.0 -9.6 111 111 A P T 3 S+ 0 0 65 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.679 77.9 47.4 -65.2 -17.5 -15.8 36.3 -12.1 112 112 A N T 3 S+ 0 0 136 -41,-0.2 -5,-0.0 -3,-0.1 -40,-0.0 0.312 89.1 118.6-102.5 8.0 -16.8 39.5 -10.3 113 113 A A < - 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0 0 51 -2,-0.4 4,-2.5 -3,-0.1 5,-0.2 -0.250 32.0-108.0 -67.9 152.7 7.4 53.3 27.7 199 199 A P H > S+ 0 0 111 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.849 114.7 49.1 -54.6 -42.5 9.9 52.2 25.0 200 200 A D H > S+ 0 0 110 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.911 115.2 43.8 -63.4 -45.1 11.0 48.9 26.7 201 201 A R H > S+ 0 0 115 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.870 111.8 53.6 -66.1 -38.4 7.4 47.8 27.4 202 202 A L H X S+ 0 0 15 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.909 106.1 53.6 -65.0 -39.8 6.3 48.8 23.9 203 203 A A H X S+ 0 0 59 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.889 107.3 51.6 -60.9 -39.7 9.1 46.7 22.5 204 204 A Q H X S+ 0 0 125 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.905 109.2 50.2 -61.8 -40.2 7.8 43.7 24.5 205 205 A I H X S+ 0 0 15 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.900 109.1 51.3 -66.9 -40.9 4.4 44.3 23.1 206 206 A V H X S+ 0 0 18 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.927 111.6 47.3 -58.8 -44.7 5.8 44.4 19.6 207 207 A E H X S+ 0 0 86 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.893 109.3 53.8 -67.1 -37.5 7.5 41.1 20.2 208 208 A R H < S+ 0 0 107 -4,-2.5 4,-0.5 1,-0.2 -1,-0.2 0.871 107.1 52.8 -62.2 -35.7 4.4 39.6 21.7 209 209 A T H >< S+ 0 0 0 -4,-1.9 3,-1.1 2,-0.2 4,-0.3 0.936 107.6 50.3 -66.9 -44.3 2.6 40.6 18.5 210 210 A R H 3< S+ 0 0 51 -4,-2.2 3,-0.4 1,-0.2 -34,-0.3 0.901 119.0 37.7 -57.1 -41.6 5.2 38.9 16.3 211 211 A K T 3X S+ 0 0 120 -4,-2.1 4,-2.1 1,-0.2 3,-0.3 0.399 86.9 110.0 -91.2 3.2 4.9 35.7 18.3 212 212 A G H <> S+ 0 0 0 -3,-1.1 4,-1.3 -4,-0.5 -1,-0.2 0.752 75.9 47.5 -57.6 -38.7 1.1 36.0 18.8 213 213 A G H > S+ 0 0 28 -3,-0.4 4,-2.1 -4,-0.3 12,-0.3 0.912 114.6 47.0 -66.1 -43.8 0.0 33.2 16.6 214 214 A G H > S+ 0 0 36 -3,-0.3 4,-2.5 1,-0.2 -2,-0.2 0.798 103.9 62.0 -70.8 -27.3 2.5 30.8 18.2 215 215 A E H X S+ 0 0 64 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.935 108.0 44.2 -61.7 -44.0 1.5 31.9 21.6 216 216 A I H X S+ 0 0 54 -4,-1.3 4,-2.5 2,-0.2 5,-0.3 0.923 111.3 52.9 -66.9 -45.9 -2.0 30.6 20.9 217 217 A V H X S+ 0 0 43 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.911 109.2 50.3 -53.5 -45.1 -0.7 27.3 19.3 218 218 A N H < S+ 0 0 119 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.834 112.1 46.5 -66.4 -36.0 1.5 26.6 22.4 219 219 A L H < S+ 0 0 113 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.944 115.6 44.0 -69.7 -48.7 -1.5 27.1 24.8 220 220 A L H < S- 0 0 73 -4,-2.5 2,-0.8 1,-0.2 -2,-0.2 0.824 84.9-160.2 -64.9 -34.5 -3.9 25.0 22.8 221 221 A K S < S+ 0 0 158 -4,-2.1 2,-0.4 -5,-0.3 -1,-0.2 0.021 76.8 53.6 69.9 -29.3 -1.4 22.3 22.2 222 222 A T S S- 0 0 109 -2,-0.8 -3,-0.0 2,-0.0 -4,-0.0 -1.000 110.2 -5.3-128.5 133.3 -3.6 21.1 19.3 223 223 A G S S- 0 0 32 -2,-0.4 2,-0.2 2,-0.0 -2,-0.2 -0.037 75.0 -95.3 80.7 176.1 -4.7 23.5 16.6 224 224 A S - 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