==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 22-OCT-99 1D8C . COMPND 2 MOLECULE: MALATE SYNTHASE G; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.R.HOWARD,J.A.ENDRIZZI,S.J.REMINGTON . 709 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25479.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 524 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 8.9 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 . 49 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 265 37.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 2 2 2 1 2 0 2 4 0 1 0 0 3 0 3 1 0 0 0 0 0 1 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 2 2 0 4 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 . 2 4 2 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 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 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 Q 0 0 117 0, 0.0 11,-2.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 137.0 31.4 -14.6 -35.0 2 4 A T E -A 11 0A 83 9,-0.2 2,-0.4 10,-0.1 9,-0.2 -0.813 360.0-152.7-113.1 158.8 30.6 -17.2 -32.3 3 5 A I E -A 10 0A 70 7,-3.1 7,-4.2 -2,-0.3 2,-0.6 -0.979 10.5-137.3-128.2 135.8 32.6 -18.9 -29.8 4 6 A T E +A 9 0A 113 -2,-0.4 2,-0.4 5,-0.3 5,-0.2 -0.787 25.4 167.3-100.2 128.1 32.1 -22.3 -28.2 5 7 A Q E > -A 8 0A 45 3,-1.8 3,-4.1 -2,-0.6 -2,-0.0 -0.993 66.1 -34.8-133.0 137.1 32.7 -22.8 -24.5 6 8 A S T 3 S- 0 0 55 -2,-0.4 29,-0.1 1,-0.3 28,-0.0 -0.212 128.5 -28.1 45.0-130.2 31.5 -25.8 -22.7 7 9 A R T 3 S+ 0 0 128 28,-0.1 -1,-0.3 -3,-0.1 2,-0.3 0.211 122.0 99.5 -98.1 21.4 28.3 -26.7 -24.4 8 10 A L E < -A 5 0A 3 -3,-4.1 -3,-1.8 333,-0.1 2,-0.5 -0.698 60.8-148.8-107.6 157.3 27.6 -23.1 -25.4 9 11 A R E -AB 4 338A 26 329,-1.9 329,-2.6 -2,-0.3 2,-0.4 -0.994 29.5-169.9-120.0 117.2 28.1 -21.0 -28.5 10 12 A I E -AB 3 337A 0 -7,-4.2 -7,-3.1 -2,-0.5 327,-0.2 -0.917 30.3-101.7-113.7 138.9 28.7 -17.4 -27.2 11 13 A D E > -A 2 0A 32 325,-2.8 4,-2.7 -2,-0.4 -9,-0.2 -0.323 34.5-131.1 -56.5 134.0 28.8 -14.2 -29.2 12 14 A A H > S+ 0 0 23 -11,-2.7 4,-2.0 1,-0.2 5,-0.2 0.934 104.0 44.3 -57.4 -52.2 32.5 -13.4 -29.7 13 15 A N H > S+ 0 0 116 -12,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.873 113.8 54.1 -60.0 -36.1 32.4 -9.8 -28.7 14 16 A F H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.919 103.9 53.1 -61.4 -47.5 30.3 -10.8 -25.8 15 17 A K H X S+ 0 0 23 -4,-2.7 4,-3.0 1,-0.2 5,-0.3 0.938 110.7 47.6 -57.2 -41.5 32.8 -13.5 -24.6 16 18 A R H X>S+ 0 0 34 -4,-2.0 4,-5.3 2,-0.2 5,-0.7 0.947 108.6 54.5 -62.8 -49.4 35.6 -10.9 -24.5 17 19 A F H X>S+ 0 0 2 -4,-2.0 4,-3.3 2,-0.2 5,-1.8 0.976 113.6 42.9 -48.1 -56.0 33.6 -8.4 -22.7 18 20 A V H X>S+ 0 0 0 -4,-2.9 5,-2.4 1,-0.2 4,-1.5 0.982 120.7 37.3 -56.1 -65.9 32.9 -10.9 -20.2 19 21 A D H <5S+ 0 0 42 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.789 125.2 38.3 -60.7 -31.7 36.2 -12.4 -19.8 20 22 A E H <5S+ 0 0 136 -4,-5.3 -1,-0.2 -5,-0.3 -3,-0.2 0.749 130.3 19.2 -96.5 -24.3 38.1 -9.2 -20.2 21 23 A E H <XS+ 0 0 9 -5,-2.4 4,-1.0 -6,-0.2 5,-0.7 0.777 92.8 81.0 -69.6 -27.2 35.6 -11.4 -14.6 24 26 A P H 45S+ 0 0 79 0, 0.0 3,-0.5 0, 0.0 -1,-0.2 0.882 95.3 41.8 -52.2 -48.9 39.0 -9.9 -13.9 25 27 A G H 45S+ 0 0 56 -3,-0.4 -2,-0.1 -4,-0.3 -3,-0.1 0.988 107.2 69.4 -61.7 -47.1 38.3 -8.1 -10.7 26 28 A T H <5S- 0 0 33 -4,-0.8 -1,-0.2 1,-0.1 3,-0.1 0.670 86.9-141.7 -38.3 -43.0 36.2 -11.1 -9.6 27 29 A G T <5 + 0 0 76 -4,-1.0 2,-0.4 -3,-0.5 -1,-0.1 0.863 57.1 133.1 72.7 29.2 38.9 -13.8 -9.0 28 30 A L < - 0 0 49 -5,-0.7 -1,-0.3 4,-0.0 2,-0.3 -0.900 65.0-108.9-107.8 140.2 36.6 -16.4 -10.4 29 31 A D > - 0 0 112 -2,-0.4 4,-1.7 1,-0.1 5,-0.1 -0.584 21.7-143.2 -76.7 138.4 38.0 -18.8 -13.0 30 32 A A H > S+ 0 0 35 -2,-0.3 4,-3.2 2,-0.2 5,-0.2 0.900 98.6 46.0 -62.5 -51.6 36.6 -18.2 -16.6 31 33 A A H > S+ 0 0 46 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.940 116.3 47.6 -60.4 -45.0 36.3 -21.7 -17.8 32 34 A A H > S+ 0 0 44 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.881 110.4 54.1 -63.8 -32.8 34.7 -22.5 -14.6 33 35 A F H X S+ 0 0 7 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.969 111.3 42.9 -65.5 -47.7 32.5 -19.5 -15.0 34 36 A W H X S+ 0 0 0 -4,-3.2 4,-2.3 2,-0.2 -1,-0.2 0.812 111.2 56.7 -66.6 -30.5 31.3 -20.6 -18.4 35 37 A R H X S+ 0 0 41 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.972 111.0 42.1 -66.0 -53.8 30.9 -24.2 -17.2 36 38 A N H X S+ 0 0 51 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.837 111.5 56.4 -58.9 -34.1 28.6 -23.2 -14.5 37 39 A F H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.953 107.9 49.3 -63.2 -43.3 26.8 -20.7 -16.8 38 40 A D H X S+ 0 0 7 -4,-2.3 4,-3.6 2,-0.2 5,-0.3 0.905 109.3 52.0 -58.1 -46.8 26.2 -23.7 -19.1 39 41 A E H X S+ 0 0 95 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.936 111.0 46.2 -58.5 -49.6 24.8 -25.8 -16.2 40 42 A I H X S+ 0 0 0 -4,-2.3 4,-3.3 2,-0.2 5,-0.5 0.974 114.3 48.5 -59.4 -52.2 22.3 -23.2 -15.2 41 43 A V H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.3 -2,-0.2 0.947 115.9 43.0 -52.8 -51.3 21.3 -22.6 -18.7 42 44 A H H < S+ 0 0 76 -4,-3.6 -1,-0.3 1,-0.2 -2,-0.2 0.859 118.3 48.0 -62.9 -33.4 20.9 -26.3 -19.3 43 45 A D H < S+ 0 0 67 -4,-3.1 4,-0.2 -5,-0.3 -2,-0.2 0.881 122.2 25.3 -80.2 -32.1 19.2 -26.7 -16.0 44 46 A L H X S+ 0 0 6 -4,-3.3 4,-2.5 -5,-0.2 3,-0.4 0.709 98.2 78.8-105.2 -28.2 16.7 -23.9 -16.0 45 47 A A H X S+ 0 0 11 -4,-2.1 4,-3.0 -5,-0.5 5,-0.2 0.888 92.3 54.6 -51.5 -42.2 15.8 -23.1 -19.6 46 48 A P H > S+ 0 0 73 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.926 110.5 45.2 -61.7 -41.1 13.5 -26.0 -20.0 47 49 A E H > S+ 0 0 51 -3,-0.4 4,-2.2 -4,-0.2 5,-0.2 0.866 108.9 57.0 -72.4 -29.0 11.5 -25.0 -17.1 48 50 A N H X S+ 0 0 7 -4,-2.5 4,-1.9 1,-0.2 3,-0.3 0.985 108.5 47.9 -60.1 -48.8 11.5 -21.5 -18.3 49 51 A R H X S+ 0 0 59 -4,-3.0 4,-1.9 1,-0.2 5,-0.3 0.888 108.9 53.4 -56.0 -43.6 9.9 -22.8 -21.5 50 52 A Q H X S+ 0 0 134 -4,-2.3 4,-1.7 -5,-0.2 -1,-0.2 0.889 105.6 53.0 -62.9 -41.0 7.4 -24.8 -19.6 51 53 A L H X S+ 0 0 9 -4,-2.2 4,-1.7 -3,-0.3 -1,-0.2 0.895 108.6 50.4 -60.8 -40.1 6.2 -21.8 -17.6 52 54 A L H X S+ 0 0 35 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.826 108.8 49.9 -70.1 -33.9 5.7 -19.8 -20.7 53 55 A A H X S+ 0 0 49 -4,-1.9 4,-3.0 2,-0.2 -1,-0.2 0.849 106.9 58.2 -73.1 -30.4 3.6 -22.5 -22.4 54 56 A E H X S+ 0 0 39 -4,-1.7 4,-2.7 -5,-0.3 5,-0.2 0.917 101.8 54.0 -60.9 -41.5 1.6 -22.6 -19.3 55 57 A R H X S+ 0 0 5 -4,-1.7 4,-2.3 1,-0.2 5,-0.2 0.945 110.1 47.0 -57.6 -46.5 0.8 -19.0 -19.7 56 58 A D H X S+ 0 0 91 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.930 109.5 53.4 -63.5 -42.5 -0.5 -19.7 -23.1 57 59 A R H X S+ 0 0 153 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.932 110.4 46.9 -56.2 -49.6 -2.5 -22.6 -22.0 58 60 A I H X S+ 0 0 8 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.920 109.2 52.3 -63.4 -40.8 -4.2 -20.6 -19.4 59 61 A Q H X S+ 0 0 16 -4,-2.3 4,-3.0 -5,-0.2 -1,-0.2 0.894 106.7 54.3 -66.4 -35.7 -5.0 -17.7 -21.6 60 62 A A H X S+ 0 0 54 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.927 110.0 46.7 -64.3 -38.9 -6.6 -20.0 -24.1 61 63 A A H X S+ 0 0 29 -4,-1.8 4,-2.4 -5,-0.2 -2,-0.2 0.923 112.3 50.3 -66.3 -43.1 -8.8 -21.4 -21.3 62 64 A L H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.916 109.5 52.7 -59.1 -44.6 -9.6 -17.8 -20.1 63 65 A D H X S+ 0 0 39 -4,-3.0 4,-2.2 -5,-0.2 -1,-0.2 0.917 108.0 49.3 -58.0 -47.9 -10.5 -16.9 -23.7 64 66 A E H X S+ 0 0 62 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.947 112.5 49.2 -60.8 -42.7 -12.8 -19.7 -24.1 65 67 A W H X S+ 0 0 44 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.940 112.7 44.1 -61.9 -48.5 -14.6 -18.9 -20.9 66 68 A H H < S+ 0 0 0 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.900 112.9 52.6 -66.1 -34.7 -15.1 -15.3 -21.5 67 69 A R H < S+ 0 0 122 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.834 114.3 42.4 -66.1 -33.8 -16.2 -15.9 -25.0 68 70 A S H < S+ 0 0 74 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.698 123.2 39.3 -84.0 -24.5 -18.7 -18.4 -23.7 69 71 A N S < S- 0 0 72 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.1 -0.524 91.0-166.5-124.3 61.3 -19.7 -16.1 -20.9 70 72 A P + 0 0 88 0, 0.0 386,-0.2 0, 0.0 385,-0.2 0.086 42.9 7.1 -50.2 156.1 -19.6 -12.7 -22.5 71 73 A G S S+ 0 0 14 384,-3.7 3,-0.2 383,-0.2 385,-0.1 -0.047 107.5 1.2 67.1-169.5 -19.7 -9.4 -20.7 72 74 A P S S- 0 0 75 0, 0.0 2,-0.9 0, 0.0 494,-0.1 0.028 85.1 -94.0 -49.8 146.4 -19.5 -8.6 -16.9 73 75 A V + 0 0 21 492,-0.2 3,-0.3 1,-0.2 -2,-0.1 -0.516 43.3 177.9 -72.2 106.6 -19.1 -11.5 -14.6 74 76 A K S S+ 0 0 107 -2,-0.9 2,-0.7 1,-0.3 -1,-0.2 0.913 74.1 41.3 -80.1 -35.3 -22.5 -12.4 -13.5 75 77 A D > + 0 0 101 1,-0.2 4,-2.3 2,-0.1 -1,-0.3 -0.802 63.0 178.6-111.0 93.4 -21.6 -15.3 -11.3 76 78 A K H > S+ 0 0 52 -2,-0.7 4,-3.2 -3,-0.3 5,-0.2 0.927 81.5 53.2 -57.6 -42.3 -18.5 -14.5 -9.3 77 79 A A H > S+ 0 0 61 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.857 109.7 45.3 -58.9 -47.0 -18.5 -17.8 -7.6 78 80 A A H > S+ 0 0 42 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.869 112.1 54.8 -65.7 -37.1 -18.7 -19.9 -10.7 79 81 A Y H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.964 109.2 46.6 -62.1 -47.5 -16.0 -17.7 -12.2 80 82 A K H X S+ 0 0 39 -4,-3.2 4,-2.3 -5,-0.2 -1,-0.2 0.866 107.9 55.2 -66.5 -31.7 -13.8 -18.3 -9.3 81 83 A S H X S+ 0 0 70 -4,-1.6 4,-2.9 -5,-0.2 -1,-0.2 0.928 108.4 49.8 -66.6 -38.3 -14.3 -22.0 -9.3 82 84 A F H X S+ 0 0 49 -4,-2.1 4,-3.3 2,-0.2 5,-0.2 0.950 111.4 48.5 -59.7 -47.8 -13.3 -22.1 -13.0 83 85 A L H X>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.3 6,-1.1 0.858 111.0 50.6 -61.0 -39.1 -10.2 -20.2 -12.2 84 86 A R H ><5S+ 0 0 90 -4,-2.3 3,-0.6 -5,-0.2 -1,-0.3 0.921 111.6 47.2 -67.7 -41.9 -9.5 -22.4 -9.3 85 87 A E H 3<5S+ 0 0 91 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.916 110.3 54.4 -62.6 -38.5 -9.9 -25.5 -11.5 86 88 A L H 3<5S- 0 0 42 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 0.710 112.8-120.4 -67.8 -18.2 -7.7 -23.8 -14.1 87 89 A G T <<5S+ 0 0 27 -4,-0.9 -3,-0.2 -3,-0.6 -2,-0.1 0.697 84.7 116.0 82.0 17.0 -4.9 -23.3 -11.5 88 90 A Y S > - 0 0 1 -2,-0.4 3,-1.8 1,-0.1 4,-1.4 -0.315 19.9-111.5 -72.8 159.4 20.3 -1.3 3.6 105 107 A S H 3>>S+ 0 0 49 1,-0.3 4,-2.5 2,-0.2 5,-1.0 0.693 110.5 73.6 -62.5 -27.3 19.2 1.7 5.6 106 108 A E H 345S+ 0 0 1 1,-0.2 -1,-0.3 3,-0.2 6,-0.1 0.792 110.6 33.5 -58.8 -26.1 17.7 3.4 2.8 107 109 A I H <45S+ 0 0 4 -3,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.780 127.6 34.3 -96.9 -36.1 15.0 0.8 3.1 108 110 A T H <5S+ 0 0 71 -4,-1.4 -3,-0.2 381,-0.1 -2,-0.2 0.439 131.3 28.8 -96.8 -9.4 14.8 0.1 6.8 109 111 A S T <5S+ 0 0 70 -4,-2.5 2,-0.2 -5,-0.2 -3,-0.2 0.522 120.0 39.8-130.2 -10.1 15.5 3.6 8.1 110 112 A Q < - 0 0 28 -5,-1.0 2,-0.3 378,-0.1 123,-0.1 -0.808 50.4-164.1-132.3 175.8 14.2 5.9 5.3 111 113 A A + 0 0 14 121,-0.3 409,-0.2 -2,-0.2 -4,-0.1 -0.926 33.9 112.2-156.7 135.7 11.4 6.4 2.9 112 114 A G - 0 0 2 407,-0.5 409,-0.3 -2,-0.3 150,-0.1 -0.983 58.6 -23.0 178.0-177.7 11.3 8.6 -0.2 113 115 A P - 0 0 0 0, 0.0 151,-1.1 0, 0.0 150,-0.8 0.073 44.0-146.8 -49.3 151.7 11.2 8.8 -3.9 114 116 A Q E -de 264 522B 0 407,-2.3 409,-2.6 149,-0.2 2,-0.3 -0.971 10.8-151.9-128.9 113.0 12.3 6.2 -6.2 115 117 A L E -de 265 523B 3 149,-1.9 151,-3.1 -2,-0.5 2,-0.5 -0.599 2.8-155.7 -87.4 136.1 13.9 7.2 -9.6 116 118 A V E +d 266 0B 17 407,-1.5 151,-0.2 -2,-0.3 149,-0.0 -0.976 20.9 171.9-116.2 122.2 13.6 4.9 -12.7 117 119 A V E -d 267 0B 10 149,-2.4 151,-4.8 -2,-0.5 2,-0.3 -0.983 36.9-110.4-137.2 141.2 16.3 5.3 -15.4 118 120 A P E > -d 268 0B 17 0, 0.0 3,-0.7 0, 0.0 7,-0.2 -0.561 20.8-149.7 -70.1 130.3 17.4 3.5 -18.5 119 121 A A T 3 S+ 0 0 0 149,-2.7 150,-0.1 -2,-0.3 168,-0.1 0.599 88.8 74.1 -74.2 -16.5 20.8 1.9 -18.0 120 122 A X T 3 S+ 0 0 63 148,-0.4 2,-0.8 1,-0.1 -1,-0.2 0.740 86.7 69.5 -66.3 -32.8 21.7 2.3 -21.7 121 123 A N <> - 0 0 67 -3,-0.7 4,-2.4 1,-0.2 5,-0.2 -0.807 63.9-166.0 -99.8 110.8 22.3 6.0 -21.2 122 124 A A H > S+ 0 0 31 -2,-0.8 4,-2.7 2,-0.2 5,-0.3 0.893 86.0 52.1 -62.7 -38.8 25.3 6.9 -19.1 123 125 A R H > S+ 0 0 44 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.965 113.8 43.4 -60.4 -51.2 24.5 10.6 -18.5 124 126 A Y H > S+ 0 0 130 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.873 113.7 52.8 -57.9 -43.7 21.0 9.8 -17.2 125 127 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.922 111.6 44.6 -62.4 -44.4 22.4 7.0 -15.2 126 128 A L H X S+ 0 0 3 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.907 113.8 50.0 -65.6 -42.7 25.0 9.2 -13.5 127 129 A N H < S+ 0 0 69 -4,-2.9 4,-0.3 -5,-0.3 -1,-0.2 0.875 110.9 50.4 -66.3 -32.3 22.5 11.9 -12.9 128 130 A A H >< S+ 0 0 1 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-3,-0.2 -388,-0.2 -2,-0.1 0.843 72.0 140.6 77.2 43.2 5.4 -8.4 7.2 486 498 A L >>< + 0 0 0 -5,-2.8 3,-2.7 -6,-0.1 4,-2.0 0.730 30.6 122.2 -85.5 -21.9 7.2 -6.1 4.9 487 499 A R T 34 S- 0 0 125 -6,-0.4 4,-0.1 1,-0.3 55,-0.0 -0.127 90.4 -5.1 -43.9 124.9 6.5 -3.1 7.0 488 500 A G T 34 S+ 0 0 45 2,-0.4 -1,-0.3 1,-0.1 -2,-0.1 0.288 130.3 66.4 73.8 -10.3 9.9 -1.6 7.9 489 501 A K T <4 S+ 0 0 31 -3,-2.7 2,-0.3 1,-0.1 -2,-0.2 0.601 108.1 19.3-112.1 -17.6 11.9 -4.4 6.3 490 502 A A S < S- 0 0 1 -4,-2.0 -2,-0.4 -383,-0.1 2,-0.4 -0.860 80.8 -95.0-143.1 172.5 11.0 -3.7 2.6 491 503 A Q E -j 436 0B 9 -56,-2.4 -54,-1.7 -2,-0.3 2,-0.5 -0.812 19.5-164.1 -99.0 141.3 9.6 -1.2 0.3 492 504 A I E -j 437 0B 0 -2,-0.4 27,-2.9 -56,-0.2 28,-1.1 -0.949 32.5-176.9-119.7 97.8 5.8 -1.0 -0.7 493 505 A G E -jk 438 520B 0 -56,-2.4 -54,-2.1 -2,-0.5 2,-0.3 -0.626 22.4-148.1-111.3 165.9 5.8 1.2 -3.8 494 506 A K E - k 0 521B 7 26,-1.4 28,-1.8 -2,-0.2 -54,-0.1 -0.809 30.1 -82.9-125.7 162.9 3.7 2.8 -6.2 495 507 A G E - 0 0 5 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1,-0.2 5,-0.3 0.905 113.8 48.6 -61.9 -52.2 0.2 18.6 -11.1 506 518 A X H X S+ 0 0 0 -4,-2.3 4,-2.9 -7,-0.2 5,-0.3 0.935 109.1 54.7 -55.5 -44.2 2.5 16.1 -9.6 507 519 A Y H < S+ 0 0 50 -4,-3.5 4,-0.3 1,-0.2 -1,-0.2 0.862 109.4 47.4 -60.7 -33.4 2.9 18.2 -6.5 508 520 A S H < S+ 0 0 103 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.940 125.1 24.3 -70.8 -50.8 -0.8 18.3 -6.0 509 521 A Q H >< S+ 0 0 107 -4,-2.3 3,-2.0 1,-0.1 4,-0.3 0.819 96.4 80.7 -93.0 -33.6 -1.6 14.7 -6.4 510 522 A K T >X S+ 0 0 7 -4,-2.9 3,-1.5 -5,-0.3 4,-0.7 0.724 80.3 70.3 -52.2 -28.2 1.4 12.4 -5.7 511 523 A G H 3> S+ 0 0 10 -4,-0.3 4,-2.8 -5,-0.3 -1,-0.3 0.708 81.3 77.9 -64.0 -14.4 1.1 12.4 -1.8 512 524 A D H <> S+ 0 0 97 -3,-2.0 4,-1.9 1,-0.3 -1,-0.3 0.843 87.9 57.7 -63.4 -32.4 -2.0 10.3 -2.2 513 525 A Q H <4>S+ 0 0 37 -3,-1.5 5,-2.6 -4,-0.3 -1,-0.3 0.915 108.5 44.5 -62.2 -40.5 0.1 7.4 -2.8 514 526 A L H ><5S+ 0 0 0 -4,-0.7 3,-2.2 1,-0.2 -2,-0.2 0.937 112.3 50.5 -66.5 -44.9 1.8 8.0 0.4 515 527 A R H 3<5S+ 0 0 170 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.798 104.8 61.8 -63.6 -22.3 -1.6 8.6 2.1 516 528 A A T 3<5S- 0 0 46 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.519 128.3 -97.9 -80.4 -6.2 -2.6 5.3 0.5 517 529 A G T < 5S+ 0 0 0 -3,-2.2 -3,-0.2 1,-0.3 2,-0.2 0.559 77.9 136.6 100.7 13.5 0.1 3.5 2.4 518 530 A A < - 0 0 0 -5,-2.6 -1,-0.3 -6,-0.1 -25,-0.2 -0.593 37.7-162.1 -83.0 153.8 3.0 3.3 -0.1 519 531 A N S S+ 0 0 10 -27,-2.9 -407,-0.5 1,-0.2 2,-0.3 0.315 77.3 27.7-116.3 6.4 6.4 4.1 1.5 520 532 A T E - k 0 493B 1 -28,-1.1 -26,-1.4 -409,-0.2 2,-0.3 -0.973 65.4-177.2-157.4 152.8 8.0 4.7 -1.9 521 533 A A E - k 0 494B 0 -409,-0.3 -407,-2.3 -2,-0.3 2,-0.2 -0.991 30.0 -94.1-153.6 153.7 6.8 5.8 -5.4 522 534 A W E -ek 114 496B 17 -28,-1.8 -25,-1.3 -27,-0.5 -407,-0.2 -0.471 30.4-173.2 -83.0 139.7 8.3 6.4 -8.8 523 535 A V E -e 115 0B 0 -409,-2.6 -407,-1.5 -2,-0.2 -25,-0.1 -0.962 22.0-144.0-132.8 139.2 9.6 9.5 -10.3 524 536 A P S S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 -409,-0.1 0.684 78.3 14.2 -67.6 -31.6 10.8 10.3 -13.9 525 537 A S S > S- 0 0 25 1,-0.1 4,-2.9 -408,-0.1 5,-0.2 -0.977 75.2-104.8-147.7 160.3 13.7 12.7 -13.1 526 538 A P H > S+ 0 0 46 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.918 122.1 53.8 -54.5 -41.5 16.0 14.0 -10.4 527 539 A T H > S+ 0 0 65 1,-0.3 4,-1.9 2,-0.2 5,-0.2 0.939 109.0 46.6 -63.0 -44.1 14.0 17.2 -10.5 528 540 A A H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.878 110.4 54.8 -64.6 -32.4 10.8 15.2 -9.9 529 541 A A H X S+ 0 0 0 -4,-2.9 4,-2.0 1,-0.2 -2,-0.2 0.945 106.5 50.9 -64.4 -41.5 12.7 13.3 -7.2 530 542 A T H X S+ 0 0 6 -4,-2.8 4,-0.5 -5,-0.2 -1,-0.2 0.916 116.2 40.8 -60.7 -38.0 13.5 16.6 -5.5 531 543 A L H >< S+ 0 0 0 -4,-1.9 3,-0.9 1,-0.2 4,-0.4 0.912 113.3 50.2 -81.3 -40.7 9.9 17.8 -5.5 532 544 A H H >X S+ 0 0 0 -4,-2.8 3,-2.1 1,-0.2 4,-0.8 0.835 97.2 73.6 -65.5 -30.6 8.2 14.5 -4.7 533 545 A A H >X S+ 0 0 0 -4,-2.0 3,-0.9 -5,-0.3 4,-0.6 0.877 87.1 62.9 -53.5 -32.4 10.7 14.4 -1.7 534 546 A L H XX S+ 0 0 0 -3,-0.9 4,-0.8 -4,-0.5 3,-0.7 0.800 90.5 66.0 -65.0 -23.7 8.6 17.1 -0.1 535 547 A H H <> S+ 0 0 5 -3,-2.1 4,-1.9 -4,-0.4 -1,-0.2 0.861 96.3 56.0 -62.6 -37.2 5.6 14.7 0.0 536 548 A Y H << S+ 0 0 3 -3,-0.9 -1,-0.2 -4,-0.8 5,-0.2 0.633 104.5 51.3 -71.4 -16.7 7.5 12.5 2.5 537 549 A H H << S+ 0 0 8 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.662 112.6 50.6 -89.6 -20.2 8.1 15.4 4.9 538 550 A Q H < S+ 0 0 81 -4,-0.8 2,-0.5 1,-0.3 -2,-0.2 0.805 116.4 32.6 -87.9 -33.8 4.3 16.0 4.6 539 551 A T S < S- 0 0 22 -4,-1.9 2,-0.9 -5,-0.1 -1,-0.3 -0.996 75.9-137.1-126.6 134.5 3.0 12.6 5.3 540 552 A N > - 0 0 61 -2,-0.5 4,-2.8 1,-0.1 5,-0.1 -0.797 16.2-168.3 -92.8 101.1 4.7 10.2 7.6 541 553 A V H > S+ 0 0 8 -2,-0.9 4,-2.7 2,-0.2 5,-0.2 0.751 85.0 55.8 -62.4 -29.1 4.6 6.8 5.9 542 554 A Q H > S+ 0 0 80 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.972 109.6 45.9 -70.3 -48.6 5.7 4.9 8.8 543 555 A S H > S+ 0 0 70 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.945 114.7 49.5 -53.7 -51.2 2.8 6.4 10.8 544 556 A V H X S+ 0 0 36 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.940 113.7 43.6 -56.0 -51.5 0.5 5.6 7.9 545 557 A Q H X S+ 0 0 3 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.882 113.5 51.9 -61.6 -40.6 1.6 2.0 7.4 546 558 A A H X S+ 0 0 41 -4,-2.6 4,-0.6 -5,-0.2 -1,-0.2 0.890 109.9 49.7 -61.9 -41.3 1.6 1.3 11.2 547 559 A N H >X S+ 0 0 63 -4,-2.5 3,-2.2 -5,-0.3 4,-1.0 0.977 113.2 44.4 -63.4 -53.9 -1.9 2.7 11.4 548 560 A I H >< S+ 0 0 21 -4,-2.9 3,-1.0 1,-0.3 5,-0.2 0.928 111.0 57.6 -54.9 -42.7 -3.1 0.5 8.5 549 561 A A H 3< S+ 0 0 32 -4,-2.9 -1,-0.3 -5,-0.3 -2,-0.2 0.671 100.8 56.6 -63.4 -16.3 -1.2 -2.3 10.1 550 562 A Q H << S+ 0 0 89 -3,-2.2 -1,-0.2 -4,-0.6 -2,-0.2 0.720 90.7 85.9 -90.2 -16.5 -3.2 -1.9 13.3 551 563 A T S << S- 0 0 76 -4,-1.0 2,-1.3 -3,-1.0 3,-0.2 -0.159 91.9-103.7 -73.0 170.8 -6.7 -2.4 11.7 552 564 A E > + 0 0 97 1,-0.2 3,-0.5 2,-0.1 -1,-0.1 -0.635 59.9 151.6 -98.4 79.7 -8.3 -5.8 11.2 553 565 A F G >> + 0 0 22 -2,-1.3 3,-3.5 -5,-0.2 4,-0.7 0.627 42.9 91.0 -86.2 -15.7 -7.7 -5.9 7.5 554 566 A N G >4 S+ 0 0 67 1,-0.3 3,-0.6 -3,-0.2 4,-0.4 0.809 82.5 67.6 -51.0 -25.1 -7.4 -9.6 6.9 555 567 A A G <4 S+ 0 0 78 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.606 89.1 62.8 -68.4 -17.0 -11.1 -9.2 6.3 556 568 A E G <> S+ 0 0 54 -3,-3.5 4,-2.8 1,-0.2 5,-0.3 0.817 79.4 82.2 -85.5 -26.4 -10.6 -7.2 3.2 557 569 A F H S+ 0 0 64 -4,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.958 115.5 42.6 -66.1 -42.8 -12.0 -11.6 -0.0 559 571 A P H > S+ 0 0 72 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.858 111.7 55.6 -70.6 -33.3 -14.0 -8.6 -1.1 560 572 A L H X S+ 0 0 13 -4,-2.8 4,-2.4 1,-0.2 3,-0.3 0.947 105.8 54.8 -63.4 -41.7 -10.9 -7.2 -2.7 561 573 A L H X S+ 0 0 33 -4,-2.6 4,-1.6 -5,-0.3 -1,-0.2 0.921 105.1 49.2 -56.7 -45.9 -10.6 -10.3 -4.7 562 574 A D H < S+ 0 0 54 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.821 111.0 52.3 -63.6 -31.4 -14.1 -10.1 -6.0 563 575 A D H >< S+ 0 0 73 -4,-1.5 3,-1.8 -3,-0.3 -1,-0.2 0.847 103.5 55.0 -71.7 -38.4 -13.4 -6.6 -7.0 564 576 A L H 3< S+ 0 0 2 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.871 106.0 55.9 -60.8 -33.9 -10.3 -7.6 -8.8 565 577 A L T 3< S+ 0 0 0 -4,-1.6 2,-1.0 -5,-0.3 -1,-0.3 0.242 78.2 107.0 -83.7 12.5 -12.5 -9.9 -10.7 566 578 A T S < S- 0 0 42 -3,-1.8 -97,-0.4 -5,-0.1 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