==== 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 TRANSFERASE 19-APR-06 2GQ3 . COMPND 2 MOLECULE: MALATE SYNTHASE G; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR D.M.ANSTROM,S.J.REMINGTON . 1434 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52516.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1041 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 76 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 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 . 9 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 99 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 157 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 499 34.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.4 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 8 0 2 4 4 2 2 4 0 4 1 0 7 1 5 0 0 0 0 0 0 2 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 0 6 2 0 8 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 . 9 2 7 6 3 5 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 . 2 2 3 0 0 2 0 2 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 2 A T 0 0 152 0, 0.0 2,-1.2 0, 0.0 10,-0.1 0.000 360.0 360.0 360.0 39.4 66.7 20.0 112.2 2 3 A D + 0 0 110 2,-0.1 11,-1.6 8,-0.1 2,-0.3 -0.925 360.0 134.7 -77.4 83.8 67.1 16.9 110.3 3 4 A R E -A 12 0A 44 -2,-1.2 2,-0.4 9,-0.2 9,-0.2 -0.983 57.8-137.3-144.8 137.8 69.3 19.5 108.7 4 5 A V E -A 11 0A 29 7,-2.2 7,-3.3 -2,-0.3 2,-0.4 -0.829 22.4-133.8-100.9 131.0 72.8 19.0 107.5 5 6 A S E +A 10 0A 72 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.708 29.1 169.1 -85.2 138.8 75.1 22.0 108.4 6 7 A V E > -A 9 0A 28 3,-2.6 3,-2.4 -2,-0.4 -2,-0.0 -0.899 67.3 -48.9-147.7 113.6 77.5 23.3 105.8 7 8 A G T 3 S- 0 0 58 -2,-0.3 -1,-0.1 1,-0.3 29,-0.1 -0.377 123.9 -21.3 56.0-129.2 79.2 26.6 106.7 8 9 A N T 3 S+ 0 0 79 -3,-0.1 342,-0.9 31,-0.1 2,-0.3 0.300 120.1 97.6 -93.3 6.7 76.4 28.9 107.9 9 10 A L E < -AB 6 349A 5 -3,-2.4 -3,-2.6 340,-0.2 2,-0.5 -0.724 55.8-159.0-100.5 150.7 73.6 26.9 106.2 10 11 A R E -AB 5 348A 54 338,-2.5 338,-1.9 -2,-0.3 2,-0.4 -0.982 23.8-159.9-129.4 96.0 71.3 24.3 107.7 11 12 A I E -AB 4 347A 1 -7,-3.3 -7,-2.2 -2,-0.5 336,-0.2 -0.773 21.2-112.0 -98.6 128.3 70.1 22.4 104.6 12 13 A A E >> -A 3 0A 12 334,-3.1 4,-2.6 -2,-0.4 3,-0.7 -0.357 26.9-127.4 -56.9 137.5 66.9 20.2 104.8 13 14 A R H 3> S+ 0 0 96 -11,-1.6 4,-3.1 1,-0.3 5,-0.3 0.866 106.6 56.6 -52.8 -50.4 67.8 16.5 104.5 14 15 A V H 3> S+ 0 0 67 -12,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.847 114.2 41.9 -52.7 -36.7 65.5 15.7 101.7 15 16 A L H <> S+ 0 0 1 -3,-0.7 4,-3.0 2,-0.2 -2,-0.2 0.909 112.5 52.1 -76.3 -47.8 67.2 18.5 99.7 16 17 A Y H X S+ 0 0 44 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.940 114.8 42.4 -50.0 -56.2 70.7 17.6 100.7 17 18 A D H X S+ 0 0 62 -4,-3.1 4,-3.0 2,-0.2 5,-0.4 0.895 113.0 52.2 -62.9 -46.3 70.2 13.9 99.7 18 19 A F H X>S+ 0 0 2 -4,-1.6 4,-2.0 -5,-0.3 5,-1.9 0.959 113.7 45.1 -55.5 -53.8 68.4 14.8 96.4 19 20 A V H <>S+ 0 0 0 -4,-3.0 5,-3.3 3,-0.2 -2,-0.2 0.952 121.1 37.5 -53.9 -53.7 71.3 17.2 95.5 20 21 A N H <5S+ 0 0 36 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.820 126.4 34.8 -69.5 -34.7 74.1 14.7 96.4 21 22 A N H <5S+ 0 0 113 -4,-3.0 -1,-0.2 -5,-0.2 -3,-0.2 0.647 134.5 14.6 -96.1 -23.2 72.5 11.5 95.3 22 23 A E T <5S+ 0 0 64 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.1 0.743 126.7 36.2-126.5 -50.2 70.6 12.6 92.2 23 24 A A T - 0 0 86 -2,-0.5 4,-2.6 1,-0.1 3,-0.1 -0.544 19.7-140.3 -71.7 127.4 82.9 18.1 93.5 31 32 A P H > S+ 0 0 56 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.774 98.6 53.8 -65.1 -33.5 80.1 18.0 96.1 32 33 A D H > S+ 0 0 124 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.890 112.6 45.2 -65.2 -44.1 82.0 19.7 98.9 33 34 A S H > S+ 0 0 69 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.842 109.9 55.6 -70.1 -41.5 82.9 22.5 96.6 34 35 A F H >X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 3,-0.5 0.992 111.1 43.2 -48.2 -61.0 79.3 22.7 95.4 35 36 A W H 3X S+ 0 0 3 -4,-2.4 4,-2.7 1,-0.3 -2,-0.2 0.836 112.3 52.0 -62.4 -37.9 78.0 23.1 98.9 36 37 A A H 3X S+ 0 0 58 -4,-2.1 4,-2.0 2,-0.2 -1,-0.3 0.832 110.2 50.0 -66.0 -35.5 80.7 25.7 99.9 37 38 A G H S+ 0 0 85 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.900 112.2 45.7 -62.1 -37.6 72.2 41.5 101.7 48 49 A Q H > S+ 0 0 89 -4,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.891 110.6 53.2 -67.1 -36.8 71.7 42.9 98.2 49 50 A N H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.935 112.7 45.4 -56.4 -47.7 68.6 40.8 97.6 50 51 A Q H X S+ 0 0 79 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.945 111.0 52.5 -64.6 -46.9 67.2 42.3 100.9 51 52 A A H X S+ 0 0 48 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.862 108.9 50.1 -55.6 -41.8 68.3 45.9 100.0 52 53 A L H X S+ 0 0 16 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.918 111.5 48.5 -67.2 -42.8 66.5 45.6 96.6 53 54 A L H X S+ 0 0 12 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.919 110.6 51.3 -58.7 -43.6 63.2 44.3 98.4 54 55 A N H X S+ 0 0 71 -4,-2.9 4,-2.9 1,-0.2 -2,-0.2 0.909 105.7 55.8 -60.2 -43.0 63.5 47.2 100.9 55 56 A A H X S+ 0 0 32 -4,-2.2 4,-3.1 2,-0.2 5,-0.2 0.895 104.4 52.8 -57.5 -37.5 63.8 49.7 98.0 56 57 A R H X S+ 0 0 5 -4,-1.6 4,-2.6 1,-0.2 -1,-0.2 0.955 112.0 46.5 -62.7 -48.4 60.5 48.4 96.5 57 58 A D H X S+ 0 0 85 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.920 112.8 48.9 -54.9 -50.8 58.9 49.0 99.9 58 59 A E H X S+ 0 0 128 -4,-2.9 4,-1.7 2,-0.2 -2,-0.2 0.930 111.6 49.2 -55.6 -48.3 60.5 52.5 100.1 59 60 A L H X S+ 0 0 14 -4,-3.1 4,-2.3 1,-0.2 3,-0.2 0.955 111.8 49.3 -59.1 -46.7 59.4 53.5 96.6 60 61 A Q H X S+ 0 0 15 -4,-2.6 4,-3.3 1,-0.2 -1,-0.2 0.875 107.7 51.8 -63.6 -39.9 55.8 52.3 97.2 61 62 A A H X S+ 0 0 56 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.900 110.8 50.1 -65.5 -32.0 55.4 54.2 100.5 62 63 A Q H X S+ 0 0 78 -4,-1.7 4,-2.2 -3,-0.2 -1,-0.2 0.911 112.9 46.5 -73.0 -36.5 56.6 57.4 98.8 63 64 A I H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 5,-0.3 0.975 110.7 51.3 -69.5 -52.3 54.1 56.8 96.0 64 65 A D H X S+ 0 0 37 -4,-3.3 4,-1.9 1,-0.2 -2,-0.2 0.925 112.9 47.2 -40.7 -56.4 51.2 56.1 98.5 65 66 A K H X S+ 0 0 118 -4,-2.6 4,-1.5 2,-0.2 -1,-0.2 0.892 108.0 55.1 -61.4 -39.7 52.0 59.3 100.3 66 67 A W H >X S+ 0 0 18 -4,-2.2 4,-2.0 1,-0.2 3,-0.6 0.952 110.5 45.4 -60.6 -48.7 52.2 61.4 97.1 67 68 A H H 3< S+ 0 0 12 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.825 108.0 58.7 -60.2 -34.9 48.8 60.3 96.1 68 69 A R H 3< S+ 0 0 135 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.758 106.3 46.3 -72.6 -23.6 47.5 60.9 99.6 69 70 A R H << 0 0 184 -4,-1.5 -2,-0.2 -3,-0.6 -1,-0.2 0.857 360.0 360.0 -77.7 -38.8 48.5 64.6 99.5 70 71 A R < 0 0 168 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.1 -0.099 360.0 360.0 -79.5 360.0 46.9 64.8 96.0 71 ! 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 72 75 A P 0 0 177 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.7 43.2 65.5 89.0 73 76 A I - 0 0 57 1,-0.1 2,-1.0 398,-0.1 3,-0.1 -0.189 360.0-146.9 -58.2 112.0 46.8 64.2 88.3 74 77 A D > - 0 0 93 1,-0.2 4,-3.0 -2,-0.1 -1,-0.1 -0.729 14.1-162.7 -72.5 105.4 49.3 66.6 87.0 75 78 A M H > S+ 0 0 32 -2,-1.0 4,-2.9 1,-0.2 5,-0.3 0.886 85.5 52.4 -66.2 -41.4 51.3 64.2 84.8 76 79 A D H > S+ 0 0 114 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.933 113.0 45.1 -53.9 -51.2 54.4 66.5 84.5 77 80 A A H > S+ 0 0 35 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.917 114.2 50.5 -62.5 -42.7 54.5 66.9 88.3 78 81 A Y H X S+ 0 0 0 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.964 110.8 47.0 -61.0 -54.6 54.0 63.1 88.7 79 82 A R H X S+ 0 0 85 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.857 112.1 53.1 -46.4 -44.9 56.9 62.2 86.2 80 83 A Q H X S+ 0 0 118 -4,-2.0 4,-2.6 -5,-0.3 3,-0.5 0.957 107.9 47.8 -60.7 -50.4 59.0 64.6 88.0 81 84 A F H X S+ 0 0 30 -4,-2.2 4,-1.7 1,-0.3 6,-0.2 0.899 110.7 52.8 -56.3 -42.0 58.4 63.0 91.4 82 85 A L H <>S+ 0 0 0 -4,-2.3 6,-2.2 1,-0.2 5,-1.6 0.786 108.7 50.5 -65.7 -30.1 59.1 59.6 90.0 83 86 A T H ><5S+ 0 0 84 -4,-1.5 3,-1.2 -3,-0.5 -2,-0.2 0.906 109.4 51.5 -70.6 -41.7 62.4 60.9 88.6 84 87 A E H 3<5S+ 0 0 132 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.1 0.819 109.5 45.9 -70.1 -33.7 63.4 62.3 92.0 85 88 A I T 3<5S- 0 0 30 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.1 0.411 117.3-109.7 -87.2 -1.0 62.8 59.3 94.1 86 89 A G T < 5S+ 0 0 30 -3,-1.2 -3,-0.2 2,-0.2 3,-0.1 0.630 86.0 117.2 84.7 13.8 64.6 57.1 91.5 87 90 A Y S > - 0 0 3 -2,-0.4 4,-2.2 1,-0.1 3,-1.7 -0.259 22.9-116.0 -66.1 157.5 69.6 27.9 69.8 104 107 A A H 3>>S+ 0 0 37 1,-0.3 5,-2.5 2,-0.2 4,-2.3 0.778 109.7 73.5 -69.2 -26.8 67.7 28.7 66.7 105 108 A E H 345S+ 0 0 8 1,-0.2 -1,-0.3 3,-0.2 6,-0.1 0.771 114.6 28.0 -59.3 -20.4 64.3 27.9 68.4 106 109 A I H <45S+ 0 0 3 -3,-1.7 -2,-0.2 2,-0.1 -1,-0.2 0.840 125.5 40.7-105.8 -46.6 65.0 31.2 70.1 107 110 A T H <5S+ 0 0 29 -4,-2.2 397,-0.4 397,-0.1 399,-0.3 0.855 135.0 7.7 -73.5 -33.5 67.1 33.4 67.9 108 111 A T T <5S+ 0 0 101 -4,-2.3 2,-0.4 -5,-0.2 -3,-0.2 0.782 100.1 85.4-121.9 -47.1 65.3 32.5 64.7 109 112 A T < - 0 0 23 -5,-2.5 2,-0.5 395,-0.1 124,-0.1 -0.576 57.0-152.1 -79.2 124.4 62.0 30.4 64.8 110 113 A A + 0 0 18 122,-0.5 426,-0.2 -2,-0.4 425,-0.1 -0.876 43.2 108.8 -95.3 130.5 58.8 32.3 65.4 111 114 A G - 0 0 0 424,-1.9 426,-0.4 -2,-0.5 151,-0.1 -0.988 64.0 -46.7 176.3 173.1 56.2 30.2 67.2 112 115 A P - 0 0 0 0, 0.0 152,-1.0 0, 0.0 151,-0.8 -0.186 39.2-151.5 -61.8 151.6 54.1 29.4 70.2 113 116 A Q E -de 264 538B 0 424,-2.1 426,-1.6 149,-0.2 2,-0.3 -0.993 11.9-152.7-126.5 119.0 55.7 29.0 73.7 114 117 A L E -de 265 539B 2 150,-1.6 152,-3.5 -2,-0.4 2,-0.4 -0.712 3.8-157.2 -91.1 143.6 54.0 26.6 76.2 115 118 A V E +d 266 0B 17 424,-1.3 152,-0.2 -2,-0.3 -2,-0.0 -0.938 16.9 172.6-119.8 144.0 54.2 27.0 80.0 116 119 A V E -d 267 0B 10 150,-2.3 152,-3.4 -2,-0.4 2,-0.5 -0.993 39.3-101.0-155.8 142.2 53.6 24.2 82.3 117 120 A P E > -d 268 0B 24 0, 0.0 3,-1.6 0, 0.0 7,-0.3 -0.483 25.8-150.2 -66.5 117.2 53.8 23.4 86.0 118 121 A V T 3 S+ 0 0 0 150,-2.0 151,-0.1 -2,-0.5 6,-0.1 0.729 91.6 67.0 -60.7 -20.4 57.0 21.5 86.6 119 122 A L T 3 S+ 0 0 52 149,-0.4 2,-0.8 1,-0.1 -1,-0.2 0.611 87.8 73.5 -74.0 -13.8 55.4 19.5 89.6 120 123 A N <> - 0 0 54 -3,-1.6 4,-2.9 1,-0.2 5,-0.2 -0.886 63.1-176.2-105.1 95.2 53.0 17.8 87.2 121 124 A A H > S+ 0 0 20 -2,-0.8 4,-3.5 2,-0.2 5,-0.3 0.912 81.5 55.4 -61.6 -42.5 55.2 15.2 85.3 122 125 A R H > S+ 0 0 88 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.966 114.9 37.0 -56.1 -56.2 52.4 14.2 83.1 123 126 A F H > S+ 0 0 106 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.915 115.4 55.6 -62.3 -42.3 51.7 17.7 81.9 124 127 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 -7,-0.3 -2,-0.2 0.937 110.3 46.0 -62.0 -45.1 55.5 18.6 81.8 125 128 A L H X S+ 0 0 0 -4,-3.5 4,-2.1 1,-0.2 187,-0.3 0.936 112.2 50.7 -54.6 -52.3 56.2 15.5 79.5 126 129 A N H < S+ 0 0 50 -4,-2.1 4,-0.4 -5,-0.3 -2,-0.2 0.816 109.6 51.3 -52.0 -41.3 53.2 16.4 77.3 127 130 A A H >< S+ 0 0 2 -4,-2.5 3,-1.0 2,-0.2 204,-0.2 0.925 110.2 46.8 -68.1 -44.3 54.5 20.0 77.0 128 131 A A H >< S+ 0 0 1 -4,-2.3 203,-2.5 1,-0.2 3,-0.7 0.852 113.7 50.8 -63.9 -32.8 58.0 18.9 76.0 129 132 A N G >< S+ 0 0 19 -4,-2.1 3,-1.2 1,-0.2 -1,-0.2 0.598 90.4 84.7 -77.5 -7.7 56.3 16.5 73.5 130 133 A A G < + 0 0 7 -3,-1.0 132,-1.6 -4,-0.4 131,-0.4 0.485 55.6 93.0 -86.1 -1.3 54.2 19.3 72.2 131 134 A R G < S+ 0 0 9 -3,-0.7 130,-1.9 130,-0.2 2,-0.5 0.791 96.5 41.0 -52.2 -24.8 56.8 20.6 69.7 132 135 A W E < S+L 260 0C 16 -3,-1.2 2,-0.4 197,-0.3 128,-0.2 -0.985 80.0 166.6-131.7 115.1 54.9 18.2 67.3 133 136 A G E -L 259 0C 14 126,-2.6 126,-3.6 -2,-0.5 2,-0.5 -0.997 38.3-108.9-138.0 147.0 51.1 18.1 67.4 134 137 A S E > -L 258 0C 20 -2,-0.4 4,-1.8 124,-0.3 124,-0.2 -0.557 17.0-162.3 -69.1 118.8 48.3 16.7 65.4 135 138 A L H > S+ 0 0 0 122,-3.1 4,-3.0 -2,-0.5 5,-0.3 0.911 91.6 57.4 -68.6 -39.4 46.2 19.5 63.7 136 139 A Y H > S+ 0 0 12 121,-0.6 4,-3.5 2,-0.2 5,-0.4 0.922 107.7 45.7 -53.8 -52.3 43.3 17.0 63.1 137 140 A D H > S+ 0 0 116 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.919 113.5 51.8 -59.7 -39.4 43.0 16.2 66.9 138 141 A A H < S+ 0 0 2 -4,-1.8 4,-0.4 1,-0.2 6,-0.3 0.901 117.2 37.4 -66.9 -39.3 43.2 19.9 67.6 139 142 A L H >< S+ 0 0 0 -4,-3.0 6,-0.7 2,-0.2 3,-0.6 0.920 120.9 44.0 -78.1 -43.7 40.4 20.7 65.2 140 143 A Y H 3< S+ 0 0 42 -4,-3.5 -2,-0.2 -5,-0.3 -3,-0.2 0.916 115.0 48.4 -68.9 -42.0 38.3 17.7 65.8 141 144 A G T 3< S+ 0 0 47 -4,-2.7 -1,-0.2 -5,-0.4 2,-0.2 0.574 110.5 52.0 -79.5 -6.1 38.6 17.9 69.6 142 145 A T S X S- 0 0 19 -3,-0.6 3,-0.9 -4,-0.4 376,-0.1 -0.694 92.3 -98.3-123.5-179.8 37.8 21.7 70.1 143 146 A D T 3 S+ 0 0 62 374,-0.5 -4,-0.1 1,-0.2 4,-0.1 0.438 94.8 100.0 -81.8 4.8 35.1 24.3 69.1 144 147 A V T 3 S+ 0 0 18 -6,-0.3 -1,-0.2 1,-0.2 -5,-0.1 0.894 87.5 46.4 -49.2 -39.0 37.3 25.5 66.2 145 148 A I S < S- 0 0 8 -3,-0.9 -1,-0.2 -6,-0.7 20,-0.1 -0.939 103.3-126.7-106.4 109.4 35.0 23.3 64.0 146 149 A P - 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k 0 537B 7 26,-1.6 28,-1.3 -2,-0.3 -54,-0.1 -0.718 30.3 -72.8-125.1-179.0 53.5 38.3 74.4 511 514 A G - 0 0 1 -2,-0.2 27,-0.4 26,-0.2 2,-0.2 0.164 44.7 -73.6 -87.7-172.0 51.1 36.9 76.9 512 515 A M - 0 0 26 25,-0.1 2,-0.7 27,-0.1 27,-0.2 -0.474 23.2-138.1 -85.4 137.1 48.9 34.0 77.8 513 516 A W - 0 0 28 25,-1.1 -1,-0.1 -2,-0.2 31,-0.1 -0.806 24.9-176.2 -83.9 111.9 45.5 33.0 76.3 514 517 A T + 0 0 23 -2,-0.7 112,-2.7 1,-0.1 2,-1.3 0.482 55.2 91.3 -95.7 -1.8 43.6 32.0 79.5 515 518 A M B > -Z 625 0I 48 110,-0.2 3,-1.5 1,-0.2 110,-0.2 -0.704 56.1-174.9 -98.5 87.3 40.3 30.7 78.1 516 519 A T T 3 S+ 0 0 21 -2,-1.3 -1,-0.2 108,-0.6 109,-0.1 0.680 76.4 38.6 -61.9 -25.0 41.2 27.1 77.8 517 520 A E T 3 S+ 0 0 104 107,-0.5 2,-1.3 1,-0.1 -374,-0.5 0.517 94.5 84.0-102.4 -10.3 38.0 25.9 76.0 518 521 A L <> + 0 0 50 -3,-1.5 4,-1.4 106,-0.2 -3,-0.1 -0.610 46.2 144.9-103.0 77.9 37.4 28.8 73.7 519 522 A M H > + 0 0 4 -2,-1.3 4,-2.8 2,-0.2 -1,-0.2 0.755 65.8 60.9 -93.1 -26.0 39.7 27.9 70.8 520 523 A A H > S+ 0 0 32 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.922 110.2 46.4 -65.7 -37.5 37.7 29.2 68.0 521 524 A D H > S+ 0 0 68 2,-0.2 4,-2.9 1,-0.2 5,-0.4 0.882 110.0 52.0 -70.4 -39.1 38.1 32.5 69.7 522 525 A M H X S+ 0 0 0 -4,-1.4 4,-2.3 1,-0.2 5,-0.4 0.945 110.7 47.7 -60.5 -49.9 41.9 32.0 70.2 523 526 A V H < S+ 0 0 20 -4,-2.8 4,-0.3 1,-0.2 -1,-0.2 0.878 116.8 44.1 -63.4 -37.8 42.3 31.2 66.5 524 527 A E H < S+ 0 0 143 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.908 128.4 23.6 -70.8 -40.1 40.3 34.3 65.6 525 528 A T H >< S+ 0 0 78 -4,-2.9 3,-2.2 -5,-0.1 -3,-0.2 0.857 106.2 67.8 -98.0 -43.5 41.9 36.8 68.1 526 529 A K T >< S+ 0 0 6 -4,-2.3 3,-1.5 -5,-0.4 -3,-0.1 0.645 80.7 82.4 -70.3 -9.1 45.4 35.6 69.1 527 530 A I T 3> S+ 0 0 14 -5,-0.4 4,-1.6 -4,-0.3 -1,-0.3 0.750 74.6 76.2 -60.8 -27.5 46.7 36.3 65.6 528 531 A A H <> S+ 0 0 60 -3,-2.2 4,-0.6 2,-0.2 -1,-0.3 0.793 86.6 62.8 -51.7 -33.2 47.0 40.0 66.7 529 532 A Q H X4>S+ 0 0 38 -3,-1.5 5,-1.9 1,-0.2 3,-1.1 0.968 105.9 38.5 -71.6 -54.0 50.2 39.1 68.7 530 533 A P H >45S+ 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.2 0.896 113.9 58.7 -58.1 -31.6 52.4 37.9 65.8 531 534 A R H 3<5S+ 0 0 149 -4,-1.6 -2,-0.2 1,-0.3 -3,-0.1 0.665 101.5 55.4 -65.0 -20.4 50.9 40.8 63.7 532 535 A A T <<5S- 0 0 28 -3,-1.1 -1,-0.3 -4,-0.6 -3,-0.1 0.380 130.8 -95.5 -92.2 1.7 52.2 43.2 66.4 533 536 A G T < 5S+ 0 0 0 -3,-1.8 2,-0.5 1,-0.3 -2,-0.1 0.558 73.8 146.7 103.6 6.5 55.8 41.8 65.9 534 537 A A < - 0 0 0 -5,-1.9 -1,-0.3 1,-0.2 -25,-0.2 -0.667 35.4-160.9 -84.6 124.8 55.9 39.2 68.7 535 538 A S S S+ 0 0 12 -27,-1.7 -424,-1.9 -2,-0.5 2,-0.3 0.599 77.3 13.8 -79.1 -11.2 58.0 36.2 67.7 536 539 A T E -k 509 0B 0 -28,-1.4 -26,-1.6 -426,-0.2 2,-0.3 -0.989 62.5-173.5-152.4 157.9 56.3 34.1 70.4 537 540 A A E -k 510 0B 0 -426,-0.4 -424,-2.1 -2,-0.3 2,-0.3 -0.975 32.9 -94.3-150.5 163.5 53.3 34.2 72.7 538 541 A W E -e 113 0B 15 -28,-1.3 -25,-1.1 -27,-0.4 -424,-0.2 -0.561 32.8-175.0 -88.6 140.9 52.1 32.0 75.5 539 542 A V E -e 114 0B 0 -426,-1.6 -424,-1.3 -2,-0.3 -25,-0.1 -0.950 23.9-138.9-131.0 146.6 49.6 29.2 75.2 540 543 A P S S+ 0 0 15 0, 0.0 -426,-0.1 0, 0.0 3,-0.1 0.580 77.7 12.8 -82.8 -9.4 48.0 27.1 78.0 541 544 A S S > S- 0 0 36 1,-0.1 4,-1.5 -425,-0.0 5,-0.1 -0.953 75.8-102.1-161.5 159.2 48.1 23.6 76.4 542 545 A P H > S+ 0 0 45 0, 0.0 4,-2.2 0, 0.0 3,-0.3 0.896 122.2 54.4 -47.8 -51.6 49.5 21.5 73.5 543 546 A T H > S+ 0 0 58 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.920 108.8 47.8 -52.7 -49.2 46.2 21.7 71.7 544 547 A A H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.767 109.6 55.2 -63.9 -28.5 46.4 25.5 72.0 545 548 A A H X S+ 0 0 0 -4,-1.5 4,-1.9 -3,-0.3 -2,-0.2 0.893 107.5 47.2 -65.8 -45.8 50.0 25.4 70.7 546 549 A T H < S+ 0 0 6 -4,-2.2 4,-0.4 2,-0.2 -2,-0.2 0.881 116.3 45.4 -66.1 -38.4 49.1 23.5 67.6 547 550 A L H >< S+ 0 0 0 -4,-1.9 3,-1.6 -5,-0.2 4,-0.5 0.938 111.7 49.9 -70.8 -47.7 46.2 25.9 67.0 548 551 A H H >X S+ 0 0 0 -4,-2.6 3,-1.3 1,-0.3 4,-0.6 0.826 98.2 69.7 -57.4 -30.5 48.3 29.1 67.7 549 552 A A H >X S+ 0 0 0 -4,-1.9 4,-1.2 1,-0.3 3,-0.9 0.808 85.8 70.2 -60.5 -24.0 51.0 27.7 65.2 550 553 A L H X> S+ 0 0 6 -3,-1.6 4,-1.4 -4,-0.4 3,-0.8 0.925 93.1 55.9 -59.9 -36.8 48.4 28.4 62.5 551 554 A H H <> S+ 0 0 0 -3,-1.3 4,-2.5 -4,-0.5 -1,-0.3 0.740 100.5 56.1 -68.6 -28.9 49.0 32.1 63.1 552 555 A Y H << S+ 0 0 2 -3,-0.9 -1,-0.3 -4,-0.6 5,-0.3 0.725 105.8 53.0 -80.2 -21.5 52.7 31.9 62.5 553 556 A H H << S+ 0 0 5 -4,-1.2 -2,-0.2 -3,-0.8 -1,-0.2 0.820 114.7 41.0 -74.5 -33.1 52.0 30.4 59.1 554 557 A Q H < S+ 0 0 119 -4,-1.4 2,-0.5 1,-0.1 -2,-0.2 0.863 113.3 55.5 -82.2 -38.1 49.7 33.3 58.2 555 558 A V S < S- 0 0 12 -4,-2.5 2,-1.3 -5,-0.1 3,-0.1 -0.860 72.2-146.0-100.9 129.8 51.8 36.1 59.6 556 559 A D > - 0 0 72 -2,-0.5 4,-2.6 1,-0.2 3,-0.4 -0.706 20.7-176.8 -87.6 86.5 55.4 36.5 58.5 557 560 A V H > S+ 0 0 6 -2,-1.3 4,-2.9 -5,-0.3 -1,-0.2 0.848 78.1 57.5 -62.0 -36.3 56.7 37.8 61.8 558 561 A A H > S+ 0 0 60 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.942 110.1 45.1 -56.7 -47.1 60.2 38.4 60.5 559 562 A A H > S+ 0 0 55 -3,-0.4 4,-1.4 2,-0.2 -2,-0.2 0.933 112.4 52.0 -61.7 -45.5 58.8 40.7 57.9 560 563 A V H >X S+ 0 0 40 -4,-2.6 4,-0.7 1,-0.2 3,-0.6 0.948 108.9 51.0 -49.8 -50.5 56.5 42.4 60.5 561 564 A Q H >X S+ 0 0 10 -4,-2.9 4,-2.2 1,-0.3 3,-0.8 0.847 107.1 51.7 -60.7 -40.5 59.6 43.0 62.8 562 565 A Q H 3< S+ 0 0 95 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.795 109.3 52.8 -64.7 -27.8 61.7 44.6 60.0 563 566 A G H << S+ 0 0 41 -4,-1.4 -1,-0.2 -3,-0.6 -2,-0.2 0.606 116.2 37.0 -88.0 -9.2 58.8 46.9 59.3 564 567 A L H X< S+ 0 0 31 -3,-0.8 3,-1.7 -4,-0.7 -2,-0.2 0.635 86.3 120.9-107.1 -27.6 58.5 48.0 63.0 565 568 A A T 3< S+ 0 0 45 -4,-2.2 3,-0.1 1,-0.2 -66,-0.1 -0.092 80.8 9.4 -53.7 132.3 62.1 48.2 63.9 566 569 A G T 3 S+ 0 0 70 -71,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.546 97.0 123.3 80.2 12.0 63.5 51.5 65.1 567 570 A K < - 0 0 122 -3,-1.7 2,-0.5 -72,-0.1 -1,-0.2 -0.903 54.0-145.8-108.2 121.7 60.0 53.1 65.3 568 571 A R + 0 0 185 -2,-0.5 -76,-0.1 1,-0.1 3,-0.1 -0.779 29.3 160.6 -83.9 122.3 58.9 54.6 68.6 569 572 A R + 0 0 82 -2,-0.5 2,-0.4 1,-0.1 -1,-0.1 0.651 54.9 57.1-113.8 -19.0 55.1 54.1 69.2 570 573 A A - 0 0 1 -79,-0.1 2,-0.3 -82,-0.1 -1,-0.1 -0.898 65.9-150.5-117.1 143.9 54.5 54.5 73.0 571 574 A T > - 0 0 46 -2,-0.4 4,-2.2 1,-0.1 3,-0.3 -0.812 26.9-115.5-109.1 156.3 55.4 57.5 75.2 572 575 A I H > S+ 0 0 48 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.913 116.1 55.8 -48.7 -48.8 56.3 57.6 78.8 573 576 A E H 4 S+ 0 0 86 1,-0.3 -1,-0.2 2,-0.2 4,-0.2 0.883 107.6 48.4 -58.3 -40.9 53.2 59.6 79.6 574 577 A Q H >4 S+ 0 0 79 -3,-0.3 3,-1.4 1,-0.2 -1,-0.3 0.931 109.9 52.2 -59.2 -42.5 51.0 56.9 78.0 575 578 A L H 3< S+ 0 0 1 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.807 112.5 46.7 -66.9 -29.6 52.9 54.2 80.0 576 579 A L T 3< S+ 0 0 0 -4,-2.1 2,-0.7 -5,-0.2 -1,-0.3 0.246 77.5 120.4 -98.0 5.3 52.2 56.1 83.3 577 580 A T < - 0 0 47 -3,-1.4 -92,-0.4 -4,-0.2 -3,-0.0 -0.647 60.7-139.1 -77.3 111.4 48.5 56.9 82.7 578 581 A I - 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