==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 13-JUN-07 2JQX . COMPND 2 MOLECULE: MALATE SYNTHASE G; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.GRISHAEV,V.TUGARINOV,L.E.KAY,J.TREWHELLA,A.BAX . 723 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24363.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 521 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 8.2 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 . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 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 . 2 0.3 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 . 64 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 274 37.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.5 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 3 1 1 2 0 2 1 0 3 2 3 1 1 1 0 0 1 1 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 2 3 3 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 0 0 PARALLEL BRIDGES PER LADDER . 5 5 0 2 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 . 2 2 2 0 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 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 0 139 0, 0.0 5,-0.1 0, 0.0 11,-0.1 0.000 360.0 360.0 360.0 170.3 18.9 28.0 -16.4 2 2 A A + 0 0 85 1,-0.2 4,-0.1 3,-0.1 12,-0.1 0.989 360.0 43.4 -56.7 -71.2 16.1 30.5 -17.1 3 3 A Q S S+ 0 0 91 10,-0.1 11,-1.3 11,-0.1 12,-0.3 0.893 112.1 62.6 -42.6 -52.2 13.0 28.4 -16.1 4 4 A T E S-A 13 0A 21 9,-0.3 2,-0.5 10,-0.1 9,-0.3 -0.385 86.7-129.2 -74.6 156.5 14.8 27.2 -13.0 5 5 A I E -A 12 0A 78 7,-3.9 7,-1.7 -2,-0.1 2,-1.1 -0.929 13.6-129.4-111.6 127.9 15.9 29.7 -10.3 6 6 A T E -A 11 0A 73 -2,-0.5 2,-0.9 5,-0.2 5,-0.3 -0.644 20.8-161.6 -79.4 103.7 19.4 29.8 -9.0 7 7 A Q E > -A 10 0A 11 3,-2.2 3,-3.9 -2,-1.1 2,-1.3 -0.761 62.4 -60.4 -87.3 105.6 19.1 29.8 -5.3 8 8 A S T 3 S- 0 0 63 -2,-0.9 -2,-0.1 1,-0.3 25,-0.0 -0.348 124.9 -18.1 56.4 -89.9 22.5 31.0 -4.0 9 9 A R T 3 S+ 0 0 62 -2,-1.3 2,-0.3 27,-0.1 -1,-0.3 0.276 124.3 89.2-126.0 7.1 24.5 28.2 -5.6 10 10 A L E < -A 7 0A 3 -3,-3.9 -3,-2.2 341,-0.1 2,-0.5 -0.765 61.8-147.5-106.9 151.6 21.7 25.7 -6.2 11 11 A R E +AB 6 350A 78 339,-3.1 339,-2.6 -2,-0.3 2,-0.3 -0.975 28.3 152.1-123.7 122.6 19.5 25.5 -9.3 12 12 A I E -A 5 0A 23 -7,-1.7 -7,-3.9 -2,-0.5 337,-0.1 -0.989 52.7 -69.8-147.1 156.8 15.8 24.4 -9.2 13 13 A D E > -A 4 0A 16 -2,-0.3 4,-2.8 -9,-0.3 -9,-0.3 -0.134 38.8-147.3 -46.1 125.0 12.5 24.8 -11.0 14 14 A A H > S+ 0 0 33 -11,-1.3 4,-2.7 2,-0.2 5,-0.2 0.979 97.5 42.8 -61.3 -59.8 11.3 28.4 -10.5 15 15 A N H > S+ 0 0 71 -12,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.896 115.9 51.1 -54.9 -41.4 7.5 27.6 -10.5 16 16 A F H > S+ 0 0 33 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.946 109.8 48.6 -61.2 -48.8 8.2 24.6 -8.4 17 17 A K H >X S+ 0 0 49 -4,-2.8 4,-3.0 1,-0.2 3,-0.5 0.889 108.7 55.0 -58.2 -39.0 10.2 26.6 -5.9 18 18 A R H 3X S+ 0 0 134 -4,-2.7 4,-1.8 1,-0.2 5,-0.3 0.894 102.0 57.4 -60.8 -40.3 7.3 29.1 -5.9 19 19 A F H 3< S+ 0 0 97 -4,-2.0 4,-0.4 -5,-0.2 5,-0.4 0.812 116.5 35.0 -59.7 -34.0 4.9 26.3 -5.0 20 20 A V H S+ 0 0 32 -4,-1.2 4,-1.5 -3,-0.5 5,-1.4 0.906 117.5 46.9 -86.7 -52.8 7.0 25.6 -1.9 21 21 A D H <5S+ 0 0 9 -4,-3.0 6,-0.2 3,-0.2 -3,-0.2 0.809 102.0 63.8 -63.9 -35.6 8.3 29.0 -0.7 22 22 A E T <5S- 0 0 70 -4,-1.8 -1,-0.2 -5,-0.3 -3,-0.1 0.928 129.5 -1.1 -58.4 -48.1 5.0 30.9 -0.9 23 23 A E T >5S+ 0 0 71 -4,-0.4 4,-1.8 -5,-0.3 -2,-0.2 0.780 132.6 49.8-111.2 -44.8 3.2 28.8 1.8 24 24 A V H X5S+ 0 0 12 -4,-1.5 4,-2.3 -5,-0.4 5,-0.4 0.989 108.3 47.7 -63.5 -64.5 5.6 26.0 3.1 25 25 A L H > - 0 0 85 -2,-0.3 4,-2.9 1,-0.1 5,-0.2 -0.268 14.8-148.0 -52.5 120.8 14.4 29.8 7.0 32 32 A A H > S+ 0 0 30 2,-0.2 4,-2.9 3,-0.2 5,-0.2 0.955 93.6 43.3 -58.2 -55.0 15.1 29.9 3.3 33 33 A A H > S+ 0 0 58 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.964 120.8 39.5 -56.5 -58.3 18.7 31.0 3.6 34 34 A A H > S+ 0 0 37 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.882 115.2 54.2 -60.7 -40.5 19.7 28.6 6.4 35 35 A F H X S+ 0 0 20 -4,-2.9 4,-3.5 1,-0.2 5,-0.2 0.940 106.3 51.3 -60.0 -47.8 17.6 25.9 4.8 36 36 A W H X S+ 0 0 61 -4,-2.9 4,-3.6 -5,-0.2 5,-0.4 0.861 109.9 52.3 -57.2 -36.6 19.4 26.2 1.5 37 37 A R H X S+ 0 0 90 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.989 117.0 34.5 -63.9 -60.8 22.7 26.0 3.4 38 38 A N H X S+ 0 0 48 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.847 123.2 50.5 -62.4 -33.4 21.9 22.7 5.2 39 39 A F H X S+ 0 0 9 -4,-3.5 4,-3.6 -5,-0.3 5,-0.2 0.989 112.7 41.4 -67.8 -62.2 19.9 21.6 2.2 40 40 A D H X S+ 0 0 0 -4,-3.6 4,-2.4 -5,-0.2 5,-0.3 0.897 118.9 49.7 -53.0 -42.4 22.6 22.3 -0.4 41 41 A E H X S+ 0 0 53 -4,-2.7 4,-3.0 -5,-0.4 5,-0.2 0.992 116.8 36.3 -61.6 -65.3 25.2 20.9 1.9 42 42 A I H X>S+ 0 0 43 -4,-2.5 4,-3.8 1,-0.2 5,-0.5 0.879 115.0 59.4 -57.4 -38.4 23.4 17.6 2.9 43 43 A V H X5S+ 0 0 16 -4,-3.6 4,-1.8 -5,-0.3 -1,-0.2 0.958 117.6 28.7 -56.1 -55.1 22.1 17.3 -0.7 44 44 A H H <5S+ 0 0 32 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.778 122.2 54.7 -77.8 -25.7 25.6 17.3 -2.3 45 45 A D H <5S+ 0 0 84 -4,-3.0 4,-0.4 -5,-0.3 -2,-0.2 0.919 122.1 27.0 -72.4 -44.2 27.1 15.7 0.8 46 46 A L H X5S+ 0 0 29 -4,-3.8 4,-2.9 -5,-0.2 3,-0.4 0.690 101.2 88.2 -88.9 -24.1 24.7 12.8 0.9 47 47 A A H X S+ 0 0 45 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.901 114.3 48.5 -54.2 -43.6 27.0 10.5 -3.7 49 49 A E H > S+ 0 0 57 -3,-0.4 4,-2.6 -4,-0.4 -2,-0.2 0.942 114.1 42.7 -64.6 -50.2 25.9 8.2 -0.9 50 50 A N H X S+ 0 0 27 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.897 115.5 51.1 -65.5 -36.3 22.2 8.0 -1.9 51 51 A R H X S+ 0 0 96 -4,-3.0 4,-1.7 -5,-0.4 -1,-0.2 0.893 110.4 48.8 -65.4 -39.3 23.3 7.6 -5.5 52 52 A Q H X S+ 0 0 68 -4,-2.3 4,-2.2 -5,-0.3 -2,-0.2 0.897 105.1 59.6 -66.2 -39.0 25.6 4.8 -4.5 53 53 A L H X S+ 0 0 21 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.930 104.9 48.6 -54.0 -47.2 22.8 3.2 -2.6 54 54 A L H X S+ 0 0 32 -4,-1.9 4,-1.8 1,-0.3 -1,-0.2 0.913 112.9 47.6 -59.5 -42.4 20.8 3.0 -5.8 55 55 A A H X S+ 0 0 37 -4,-1.7 4,-1.8 1,-0.2 -1,-0.3 0.777 107.6 58.5 -69.2 -25.3 23.9 1.5 -7.5 56 56 A E H X S+ 0 0 7 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.919 104.2 48.8 -70.4 -42.9 24.1 -0.8 -4.5 57 57 A R H X S+ 0 0 3 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.909 113.8 47.2 -62.2 -40.4 20.7 -2.2 -5.1 58 58 A D H X S+ 0 0 47 -4,-1.8 4,-2.9 1,-0.2 5,-0.3 0.847 105.4 61.0 -68.0 -34.3 21.6 -2.7 -8.7 59 59 A R H X S+ 0 0 51 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.894 106.7 44.5 -60.1 -41.3 24.9 -4.3 -7.5 60 60 A I H X S+ 0 0 1 -4,-1.8 4,-3.6 2,-0.2 5,-0.3 0.878 111.9 54.1 -72.0 -35.7 23.0 -7.0 -5.7 61 61 A Q H X S+ 0 0 7 -4,-1.7 4,-3.6 2,-0.2 5,-0.2 0.982 113.5 40.4 -59.8 -57.9 20.7 -7.5 -8.8 62 62 A A H X S+ 0 0 44 -4,-2.9 4,-3.5 2,-0.2 5,-0.3 0.931 119.5 46.0 -56.5 -49.2 23.6 -8.0 -11.2 63 63 A A H X S+ 0 0 13 -4,-2.4 4,-2.3 -5,-0.3 -1,-0.2 0.933 116.8 44.4 -61.2 -45.3 25.5 -10.1 -8.7 64 64 A L H X S+ 0 0 3 -4,-3.6 4,-2.4 2,-0.2 5,-0.3 0.893 114.3 50.2 -66.0 -39.4 22.4 -12.1 -7.8 65 65 A D H X S+ 0 0 4 -4,-3.6 4,-2.0 -5,-0.3 -2,-0.2 0.955 114.7 42.8 -64.4 -46.0 21.5 -12.4 -11.5 66 66 A E H X S+ 0 0 72 -4,-3.5 4,-3.3 -5,-0.2 5,-0.3 0.832 109.7 61.7 -67.3 -31.1 25.0 -13.6 -12.3 67 67 A W H X S+ 0 0 46 -4,-2.3 4,-2.0 -5,-0.3 -2,-0.2 0.977 110.2 36.1 -59.8 -58.0 24.8 -15.8 -9.3 68 68 A H H < S+ 0 0 0 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.839 114.7 60.6 -65.5 -29.7 21.9 -17.9 -10.5 69 69 A R H < S+ 0 0 108 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.976 110.3 38.5 -58.8 -54.4 23.4 -17.5 -14.0 70 70 A S H < S+ 0 0 80 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.797 127.1 40.5 -65.2 -28.7 26.5 -19.3 -12.9 71 71 A N S < S- 0 0 21 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.1 -0.651 92.2-154.6-121.3 71.9 24.3 -21.6 -10.8 72 72 A P - 0 0 77 0, 0.0 4,-0.3 0, 0.0 398,-0.2 0.043 60.4 -3.8 -43.5 154.1 21.3 -22.3 -13.1 73 73 A G S S+ 0 0 12 396,-2.6 508,-0.1 2,-0.1 -2,-0.1 -0.227 127.3 5.8 57.5-146.9 18.0 -23.2 -11.4 74 74 A P S S- 0 0 85 0, 0.0 2,-1.3 0, 0.0 3,-0.1 -0.366 88.1-102.5 -67.6 144.8 18.1 -23.6 -7.6 75 75 A V + 0 0 13 504,-0.2 3,-0.2 1,-0.2 -2,-0.1 -0.538 40.8 179.6 -71.3 96.6 21.4 -22.6 -5.9 76 76 A K S S+ 0 0 149 -2,-1.3 2,-3.2 -4,-0.3 3,-0.3 0.968 75.6 62.8 -61.6 -53.8 22.9 -26.1 -5.2 77 77 A D > + 0 0 41 1,-0.2 4,-3.1 -3,-0.1 5,-0.4 -0.346 67.4 161.4 -71.6 64.6 26.1 -24.6 -3.6 78 78 A K H > S+ 0 0 113 -2,-3.2 4,-3.7 -3,-0.2 5,-0.2 0.932 70.7 45.8 -52.3 -53.4 24.0 -23.0 -0.8 79 79 A A H > S+ 0 0 61 -3,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.971 116.8 42.2 -55.2 -62.3 27.0 -22.6 1.5 80 80 A A H > S+ 0 0 47 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.918 121.3 41.7 -52.7 -49.8 29.4 -21.2 -1.1 81 81 A Y H X S+ 0 0 29 -4,-3.1 4,-3.3 2,-0.2 -1,-0.2 0.933 112.1 54.6 -66.0 -44.6 26.7 -18.9 -2.6 82 82 A K H X S+ 0 0 69 -4,-3.7 4,-3.2 -5,-0.4 -2,-0.2 0.919 110.8 47.8 -53.8 -44.0 25.3 -18.0 0.8 83 83 A S H X S+ 0 0 27 -4,-3.0 4,-3.4 -5,-0.2 5,-0.3 0.982 109.9 49.2 -60.4 -59.6 28.8 -16.9 1.7 84 84 A F H X S+ 0 0 113 -4,-2.6 4,-4.1 1,-0.2 5,-0.4 0.904 114.2 49.3 -46.7 -41.8 29.4 -14.9 -1.5 85 85 A L H X S+ 0 0 10 -4,-3.3 4,-2.8 1,-0.2 -1,-0.2 0.948 111.0 47.7 -62.1 -51.0 26.0 -13.3 -0.7 86 86 A R H <>S+ 0 0 73 -4,-3.2 5,-3.0 -5,-0.2 -2,-0.2 0.883 121.4 37.7 -56.7 -43.3 27.0 -12.6 2.9 87 87 A E H ><5S+ 0 0 97 -4,-3.4 3,-1.3 3,-0.2 -2,-0.2 0.949 123.5 38.5 -75.4 -53.4 30.3 -11.1 1.7 88 88 A L H 3<5S+ 0 0 60 -4,-4.1 -3,-0.2 -5,-0.3 -2,-0.2 0.756 116.5 54.1 -69.5 -26.0 29.1 -9.4 -1.5 89 89 A G T 3<5S- 0 0 3 -4,-2.8 -1,-0.3 -5,-0.4 -2,-0.2 0.336 116.4-113.7 -90.5 7.3 25.9 -8.3 0.3 90 90 A Y T < 5 - 0 0 91 -3,-1.3 2,-0.5 1,-0.2 307,-0.4 0.993 45.9-173.5 58.4 67.4 27.8 -6.7 3.2 91 91 A L < + 0 0 72 -5,-3.0 -1,-0.2 304,-0.1 -5,-0.0 -0.819 7.2 178.2 -99.0 130.9 26.7 -9.1 5.9 92 92 A V - 0 0 80 -2,-0.5 -5,-0.0 1,-0.1 0, 0.0 -0.959 38.9 -83.3-130.8 148.6 27.7 -8.4 9.5 93 93 A P + 0 0 130 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.081 49.1 174.0 -47.8 144.5 26.9 -10.2 12.8 94 94 A Q - 0 0 66 2,-0.0 343,-0.1 1,-0.0 342,-0.1 -0.833 31.8-156.3-160.3 117.8 23.5 -9.4 14.4 95 95 A P - 0 0 101 0, 0.0 -1,-0.0 0, 0.0 341,-0.0 0.491 52.7-113.4 -73.6 -0.2 21.7 -11.0 17.4 96 96 A E + 0 0 27 1,-0.2 2,-0.3 401,-0.0 400,-0.1 0.986 63.7 143.0 64.8 80.6 18.4 -9.8 16.0 97 97 A R - 0 0 136 400,-0.1 2,-0.4 339,-0.1 -1,-0.2 -0.952 25.7-173.4-153.3 129.6 17.2 -7.2 18.4 98 98 A V - 0 0 9 398,-1.5 2,-0.6 -2,-0.3 342,-0.1 -0.990 10.1-166.9-132.0 133.8 15.3 -3.9 17.9 99 99 A T - 0 0 81 -2,-0.4 2,-0.5 341,-0.3 400,-0.1 -0.881 17.1-152.7-118.6 96.3 14.4 -1.2 20.3 100 100 A V - 0 0 36 -2,-0.6 2,-0.5 398,-0.2 343,-0.2 -0.562 16.3-178.9 -72.3 122.0 11.9 1.1 18.8 101 101 A E + 0 0 75 341,-2.5 2,-0.3 -2,-0.5 345,-0.2 -0.944 21.3 126.1-128.2 112.5 12.1 4.6 20.2 102 102 A T - 0 0 24 -2,-0.5 2,-0.4 342,-0.1 3,-0.3 -0.984 43.8-127.7-157.9 158.8 9.7 7.3 19.0 103 103 A T B S+c 418 0B 69 314,-2.3 316,-3.6 -2,-0.3 317,-0.2 -0.879 83.5 21.3-115.5 146.8 7.2 9.9 20.4 104 104 A G S S+ 0 0 25 -2,-0.4 277,-0.2 314,-0.2 -1,-0.2 0.861 78.7 166.5 70.6 37.7 3.7 10.5 19.4 105 105 A I - 0 0 59 -3,-0.3 2,-0.3 275,-0.1 3,-0.1 0.244 27.6-118.6 -65.5-161.2 3.1 7.0 17.8 106 106 A D > - 0 0 6 1,-0.1 4,-4.5 274,-0.0 5,-0.4 -0.993 14.4-113.1-150.8 146.1 -0.4 5.8 17.0 107 107 A S H > S+ 0 0 83 -2,-0.3 4,-3.8 3,-0.2 -1,-0.1 0.822 115.3 48.4 -38.8 -52.8 -2.8 2.9 17.9 108 108 A E H > S+ 0 0 11 3,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.985 122.4 31.1 -56.8 -64.7 -2.6 1.4 14.4 109 109 A I H 4 S+ 0 0 2 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.895 122.9 52.2 -59.9 -43.0 1.2 1.4 14.1 110 110 A T H < S- 0 0 39 -4,-4.5 -3,-0.2 1,-0.1 -2,-0.2 0.928 142.7 -36.1 -60.9 -49.9 1.6 1.0 17.8 111 111 A S H < S+ 0 0 49 -4,-3.8 2,-0.3 -5,-0.4 -3,-0.2 -0.007 102.0 100.4-176.0 57.9 -0.7 -2.1 18.0 112 112 A Q < - 0 0 14 -4,-2.8 2,-0.1 -6,-0.2 123,-0.1 -0.998 61.9-112.4-150.3 148.3 -3.7 -2.2 15.7 113 113 A A + 0 0 0 -2,-0.3 419,-0.2 390,-0.1 418,-0.1 -0.454 37.4 163.4 -78.5 151.8 -4.7 -3.8 12.5 114 114 A G - 0 0 0 417,-3.3 419,-0.1 416,-0.1 150,-0.1 -0.663 34.4-124.8-172.3 112.1 -5.3 -1.8 9.3 115 115 A P - 0 0 1 0, 0.0 151,-2.7 0, 0.0 2,-0.6 -0.325 26.1-139.8 -61.5 137.1 -5.5 -2.7 5.6 116 116 A Q E -de 266 534C 3 417,-3.6 419,-1.9 149,-0.1 2,-0.6 -0.899 10.1-157.8-106.3 121.0 -3.0 -0.8 3.4 117 117 A L E -de 267 535C 1 149,-1.5 151,-2.9 -2,-0.6 2,-0.5 -0.854 19.5-127.9 -99.4 121.9 -4.2 0.4 -0.0 118 118 A V E +d 268 0C 8 417,-0.6 151,-0.2 -2,-0.6 8,-0.0 -0.553 35.1 173.5 -71.9 120.2 -1.5 1.1 -2.6 119 119 A V E -d 269 0C 0 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S > S+ 0 0 65 111,-0.2 3,-2.9 110,-0.2 114,-0.3 0.939 80.3 55.9 -82.0 -58.2 9.3 -23.6 -14.4 473 473 A K G > S+ 0 0 133 1,-0.3 3,-1.8 2,-0.2 4,-0.5 0.876 100.2 61.5 -44.2 -47.3 6.2 -24.8 -12.6 474 474 A N G 3> S+ 0 0 19 1,-0.3 4,-1.4 2,-0.2 -1,-0.3 0.687 75.9 95.4 -56.0 -19.1 6.4 -21.9 -10.1 475 475 A Q G <4 S+ 0 0 1 -3,-2.9 -1,-0.3 109,-0.5 -2,-0.2 0.778 87.6 46.8 -45.5 -27.4 6.0 -19.6 -13.1 476 476 A M T <4 S+ 0 0 54 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.902 116.1 41.7 -81.5 -43.0 2.3 -19.6 -12.2 477 477 A K T 4 S- 0 0 112 -4,-0.5 2,-3.2 -3,-0.3 -2,-0.2 0.395 97.7-145.7 -83.6 4.0 3.0 -19.0 -8.5 478 478 A S S < S- 0 0 13 -4,-1.4 104,-0.2 -5,-0.2 -1,-0.2 -0.316 71.6 -6.3 66.7 -67.5 5.7 -16.4 -9.4 479 479 A T > - 0 0 3 -2,-3.2 3,-1.5 -3,-0.1 4,-0.3 -0.907 52.3-144.3-160.7 130.5 7.8 -17.3 -6.4 480 480 A P T >> S+ 0 0 64 0, 0.0 3,-1.4 0, 0.0 4,-0.8 0.797 97.8 75.2 -66.0 -26.4 7.3 -19.6 -3.4 481 481 A W H 3> S+ 0 0 61 1,-0.3 4,-2.0 2,-0.2 -3,-0.0 0.733 75.1 82.1 -57.0 -21.9 9.3 -17.1 -1.3 482 482 A I H <> S+ 0 0 11 -3,-1.5 4,-0.9 1,-0.3 -1,-0.3 0.909 91.8 46.8 -50.1 -46.5 6.1 -15.0 -1.4 483 483 A K H <> S+ 0 0 118 -3,-1.4 4,-1.7 -4,-0.3 3,-0.3 0.906 105.8 60.6 -62.9 -39.7 4.7 -17.0 1.4 484 484 A A H X S+ 0 0 21 -4,-0.8 4,-3.2 1,-0.2 5,-0.3 0.903 93.5 66.4 -53.0 -44.3 8.0 -16.6 3.3 485 485 A Y H X S+ 0 0 6 -4,-2.0 4,-3.2 1,-0.3 -1,-0.2 0.911 104.7 40.6 -43.6 -59.4 7.6 -12.9 3.2 486 486 A E H X S+ 0 0 2 -4,-0.9 4,-2.3 -3,-0.3 5,-0.4 0.854 114.8 57.6 -61.8 -30.1 4.6 -13.0 5.6 487 487 A R H X>S+ 0 0 64 -4,-1.7 4,-2.9 2,-0.2 5,-0.5 0.990 112.4 36.1 -61.2 -63.4 6.5 -15.6 7.5 488 488 A N H X>S+ 0 0 4 -4,-3.2 4,-1.4 3,-0.2 5,-0.7 0.927 118.8 52.0 -57.6 -48.0 9.5 -13.5 8.2 489 489 A N H X5S+ 0 0 0 -4,-3.2 4,-1.6 -5,-0.3 5,-0.4 0.975 117.0 36.6 -51.8 -66.0 7.5 -10.3 8.6 490 490 A V H X5S+ 0 0 2 -4,-2.3 4,-1.2 -5,-0.2 -2,-0.2 0.937 132.3 28.1 -53.8 -54.7 5.1 -11.8 11.2 491 491 A L H X5S+ 0 0 26 -4,-2.9 4,-0.7 -5,-0.4 6,-0.3 0.978 118.5 51.2 -75.1 -61.1 7.6 -14.0 12.9 492 492 A S H < S- 0 0 96 1,-0.1 4,-1.8 114,-0.1 -1,-0.7 -0.207 83.5-105.7 -76.9 171.5 -14.9 -9.6 -8.3 515 515 A M H > S+ 0 0 27 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.855 117.5 61.3 -66.3 -35.1 -15.6 -8.4 -4.8 516 516 A A H > S+ 0 0 38 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.963 108.4 41.0 -56.3 -53.8 -16.5 -11.9 -3.7 517 517 A D H > S+ 0 0 25 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.871 112.3 59.5 -62.3 -36.3 -13.1 -13.3 -4.5 518 518 A M H X>S+ 0 0 6 -4,-1.8 4,-3.8 2,-0.2 5,-0.6 0.979 104.5 45.5 -56.1 -62.5 -11.6 -10.1 -3.0 519 519 A Y H X5S+ 0 0 94 -4,-2.7 4,-1.5 1,-0.3 -1,-0.2 0.831 115.6 51.2 -52.0 -30.8 -13.1 -10.6 0.5 520 520 A S H X5S+ 0 0 60 -4,-1.5 4,-1.6 -5,-0.3 -1,-0.3 0.924 115.1 40.1 -72.3 -43.9 -11.9 -14.2 0.1 521 521 A Q H X5S+ 0 0 12 -4,-3.2 4,-1.8 2,-0.2 -2,-0.2 0.957 125.9 35.3 -68.9 -51.9 -8.4 -13.2 -0.8 522 522 A K H X5S+ 0 0 3 -4,-3.8 4,-1.9 1,-0.2 5,-0.3 0.808 111.8 64.3 -71.3 -31.3 -8.2 -10.3 1.7 523 523 A G H XX S+ 0 0 1 -4,-1.9 3,-1.5 1,-0.2 4,-1.4 0.867 108.3 67.1 -82.9 -39.7 -6.0 -11.0 7.6 527 527 A R H 3< S+ 0 0 101 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.782 89.9 68.8 -51.1 -28.2 -7.2 -14.3 9.0 528 528 A A T 3< S- 0 0 53 -4,-1.8 -1,-0.3 1,-0.1 -2,-0.1 0.089 128.5 -92.8 -81.5 26.0 -3.5 -15.3 9.0 529 529 A G T <4 S+ 0 0 0 -3,-1.5 2,-0.7 1,-0.2 -2,-0.2 0.935 70.6 162.0 65.2 47.2 -2.8 -12.8 11.9 530 530 A A < - 0 0 0 -4,-1.4 -1,-0.2 1,-0.2 -416,-0.1 -0.876 30.4-164.0-105.8 109.4 -1.9 -9.9 9.6 531 531 A N S S+ 0 0 1 -2,-0.7 -417,-3.3 1,-0.2 2,-0.3 0.921 83.1 13.0 -53.9 -45.8 -2.0 -6.5 11.3 532 532 A T E S+w 505 0L 2 -28,-1.7 -26,-2.4 -419,-0.2 2,-0.3 -0.981 72.4 174.0-135.5 146.3 -2.0 -4.9 7.9 533 533 A A E -w 506 0L 1 -2,-0.3 -417,-3.6 -28,-0.3 2,-0.5 -0.937 40.1 -85.7-144.9 165.8 -2.4 -6.2 4.3 534 534 A W E -e 116 0C 0 -28,-0.8 -417,-0.2 -26,-0.3 -9,-0.1 -0.650 42.5-166.2 -79.6 122.2 -2.7 -5.0 0.7 535 535 A V E -e 117 0C 0 -419,-1.9 -417,-0.6 -2,-0.5 -24,-0.1 -0.860 16.0-157.9-109.4 141.6 -6.3 -4.1 -0.2 536 536 A P S S+ 0 0 6 0, 0.0 -1,-0.1 0, 0.0 94,-0.1 0.860 76.7 7.8 -84.3 -39.7 -7.4 -3.5 -3.8 537 537 A S > - 0 0 1 1,-0.1 4,-2.4 92,-0.1 5,-0.1 -1.000 64.3-124.5-146.1 145.9 -10.5 -1.3 -3.2 538 538 A P H > S+ 0 0 17 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.846 111.6 60.0 -55.2 -34.1 -12.1 0.5 -0.1 539 539 A T H >> S+ 0 0 46 2,-0.2 3,-0.9 1,-0.2 4,-0.6 0.988 109.5 37.7 -57.5 -64.6 -15.3 -1.4 -0.9 540 540 A A H >4 S+ 0 0 1 1,-0.3 3,-1.1 2,-0.2 4,-0.5 0.841 110.3 66.1 -56.9 -32.2 -13.8 -4.9 -0.5 541 541 A A H >X S+ 0 0 0 -4,-2.4 3,-3.0 1,-0.3 4,-0.5 0.905 88.1 65.8 -55.4 -45.6 -11.8 -3.5 2.3 542 542 A T H XX S+ 0 0 10 -4,-1.9 3,-1.4 -3,-0.9 4,-0.7 0.805 89.8 65.7 -47.4 -35.2 -15.0 -2.9 4.3 543 543 A L H S+ 0 0 0 -3,-3.0 4,-3.9 -4,-0.5 -1,-0.3 0.845 88.5 65.7 -60.1 -35.3 -12.2 -6.7 6.6 545 545 A A H - 0 0 36 -2,-0.4 4,-2.2 -3,-0.2 5,-0.1 -0.609 16.0-171.6 -76.2 108.3 -9.0 -10.5 16.1 553 553 A V H > S+ 0 0 0 -2,-0.8 4,-2.6 -319,-0.4 -1,-0.2 0.865 88.9 56.8 -65.2 -34.8 -6.0 -10.4 13.8 554 554 A Q H > S+ 0 0 20 -320,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.925 106.1 49.3 -61.7 -44.5 -4.0 -8.7 16.6 555 555 A S H > S+ 0 0 50 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.938 110.1 50.7 -59.8 -47.2 -4.8 -11.6 18.9 556 556 A V H X S+ 0 0 38 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.912 110.3 50.6 -56.5 -43.2 -3.7 -14.1 16.2 557 557 A Q H X S+ 0 0 10 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.931 106.3 54.1 -60.9 -46.4 -0.5 -12.0 15.9 558 558 A A H X S+ 0 0 56 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.904 107.9 52.1 -55.0 -40.6 0.1 -12.1 19.7 559 559 A N H X S+ 0 0 76 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.969 109.1 46.9 -59.8 -55.4 -0.2 -15.9 19.4 560 560 A I H < S+ 0 0 42 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.851 112.7 53.0 -55.5 -33.9 2.4 -16.2 16.7 561 561 A A H < S+ 0 0 15 -4,-2.5 4,-0.4 1,-0.2 -1,-0.2 0.911 103.6 54.7 -68.2 -42.6 4.5 -13.8 18.8 562 562 A Q H < S+ 0 0 131 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.759 94.1 92.9 -63.3 -24.2 4.2 -16.1 21.9 563 563 A T S < S- 0 0 41 -4,-1.4 2,-1.5 -5,-0.2 3,-0.1 -0.085 100.9 -83.8 -63.6 171.1 5.5 -18.9 19.7 564 564 A E > - 0 0 91 1,-0.2 4,-2.0 2,-0.1 5,-0.2 -0.619 46.3-179.2 -82.9 89.7 9.2 -19.7 19.7 565 565 A F H > S+ 0 0 53 -2,-1.5 4,-2.8 -4,-0.4 -1,-0.2 0.896 78.0 57.2 -53.9 -47.5 10.6 -17.2 17.2 566 566 A N H > S+ 0 0 84 2,-0.2 4,-1.9 1,-0.2 3,-0.4 0.957 107.7 45.5 -49.5 -61.1 14.1 -18.5 17.5 567 567 A A H 4 S+ 0 0 47 1,-0.3 -1,-0.2 2,-0.2 -2,-0.2 0.879 118.4 43.7 -50.6 -44.1 13.3 -22.1 16.6 568 568 A E H X S+ 0 0 43 -4,-2.0 4,-1.8 1,-0.2 -1,-0.3 0.778 106.5 62.6 -73.0 -28.6 11.2 -20.9 13.7 569 569 A F H X S+ 0 0 24 -4,-2.8 4,-3.7 -3,-0.4 -2,-0.2 0.874 94.5 62.5 -64.7 -38.1 13.9 -18.4 12.7 570 570 A E H X S+ 0 0 82 -4,-1.9 4,-1.9 2,-0.2 5,-0.2 0.965 108.5 38.3 -52.4 -62.2 16.4 -21.2 12.1 571 571 A P H > S+ 0 0 57 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.917 118.9 50.3 -56.6 -44.1 14.4 -22.8 9.2 572 572 A L H X S+ 0 0 25 -4,-1.8 4,-3.7 1,-0.2 -2,-0.2 0.912 104.6 58.5 -60.6 -43.9 13.4 -19.4 7.9 573 573 A L H X S+ 0 0 80 -4,-3.7 4,-3.3 2,-0.2 -1,-0.2 0.935 110.0 41.7 -52.2 -52.7 17.0 -18.2 8.0 574 574 A D H X S+ 0 0 84 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.925 115.4 50.7 -62.9 -43.4 18.1 -20.9 5.6 575 575 A D H < S+ 0 0 69 -4,-2.3 3,-0.2 -5,-0.2 -2,-0.2 0.917 113.5 46.1 -60.0 -41.9 15.0 -20.5 3.5 576 576 A L H < S+ 0 0 9 -4,-3.7 -2,-0.2 1,-0.2 -1,-0.2 0.975 106.9 56.2 -63.4 -54.8 15.7 -16.7 3.4 577 577 A L H < S+ 0 0 26 -4,-3.3 2,-0.3 -5,-0.2 -1,-0.2 0.755 97.6 81.8 -49.0 -26.0 19.4 -17.2 2.6 578 578 A T S < S- 0 0 38 -4,-1.4 -500,-0.0 -3,-0.2 0, 0.0 -0.618 86.6-121.8 -85.0 141.9 18.2 -19.2 -0.4 579 579 A I - 0 0 17 -2,-0.3 2,-0.7 1,-0.1 -504,-0.2 -0.501 12.4-125.3 -83.7 152.6 17.2 -17.3 -3.5 580 580 A P + 0 0 1 0, 0.0 2,-1.2 0, 0.0 -116,-0.1 -0.292 42.2 164.0 -92.2 50.9 13.7 -17.6 -5.1 581 581 A V + 0 0 4 -2,-0.7 -110,-1.3 -508,-0.1 2,-0.2 -0.546 28.5 115.7 -72.7 99.9 14.8 -18.5 -8.6 582 582 A A B +v 471 0K 1 -2,-1.2 -110,-0.2 -112,-0.3 -117,-0.0 -0.664 20.3 102.5-169.7 106.3 11.6 -19.8 -10.1 583 583 A E + 0 0 2 -112,-1.3 2,-0.4 -2,-0.2 -111,-0.2 0.150 37.3 145.1-179.8 40.1 9.6 -18.4 -13.0 584 584 A N - 0 0 1 -113,-2.8 -109,-0.5 1,-0.1 -108,-0.1 -0.760 60.9 -93.3 -96.4 139.3 10.1 -20.3 -16.2 585 585 A A + 0 0 11 -2,-0.4 -112,-0.1 1,-0.1 -1,-0.1 -0.190 51.6 164.7 -47.3 115.4 7.4 -20.9 -18.8 586 586 A N + 0 0 69 -114,-0.3 2,-0.3 -113,-0.1 -1,-0.1 -0.256 44.0 73.3-134.2 48.4 5.8 -24.2 -17.9 587 587 A W S S- 0 0 120 1,-0.1 5,-0.0 -112,-0.0 -114,-0.0 -0.911 87.1 -64.5-150.9 173.7 2.6 -24.3 -19.8 588 588 A S > - 0 0 45 -2,-0.3 4,-3.0 1,-0.1 5,-0.2 -0.208 45.4-115.1 -61.6 155.3 1.1 -24.7 -23.3 589 589 A A H > S+ 0 0 73 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.860 121.8 51.6 -59.5 -33.9 2.0 -22.2 -26.0 590 590 A Q H > S+ 0 0 141 2,-0.2 4,-3.0 3,-0.2 -1,-0.2 0.918 109.3 50.7 -68.3 -41.1 -1.7 -21.3 -26.0 591 591 A E H > S+ 0 0 20 2,-0.2 4,-3.9 1,-0.2 5,-0.2 0.978 112.3 45.0 -58.8 -58.2 -1.6 -20.9 -22.2 592 592 A I H X S+ 0 0 14 -4,-3.0 4,-3.6 1,-0.2 -2,-0.2 0.936 117.3 44.5 -51.0 -53.3 1.5 -18.6 -22.4 593 593 A Q H X S+ 0 0 34 -4,-2.7 4,-2.8 2,-0.2 -1,-0.2 0.878 114.2 51.7 -60.0 -37.0 -0.1 -16.6 -25.2 594 594 A Q H X S+ 0 0 86 -4,-3.0 4,-2.3 2,-0.2 5,-0.2 0.954 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