==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 13-AUG-08 3E5B . COMPND 2 MOLECULE: ISOCITRATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BRUCELLA ABORTUS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE . 1589 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50194.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1112 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 154 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 2.3 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 87 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 633 39.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 2.0 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 7 4 0 8 0 3 1 8 0 2 15 0 3 0 4 0 4 0 1 3 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 8 9 12 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 . 12 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 4 0 0 0 4 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 D > 0 0 144 0, 0.0 4,-0.5 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -37.3 9.9 30.4 -24.3 2 4 A F H > + 0 0 43 2,-0.2 4,-1.6 1,-0.1 3,-0.3 0.741 360.0 64.5 -78.9 -30.6 6.3 29.6 -24.7 3 5 A Y H 4 S+ 0 0 83 1,-0.2 6,-0.2 2,-0.2 -1,-0.1 0.791 99.8 55.6 -60.2 -25.0 6.4 31.3 -28.1 4 6 A S H 4 S+ 0 0 93 1,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.853 107.5 45.3 -72.7 -39.7 8.8 28.5 -28.9 5 7 A L H < S+ 0 0 6 -4,-0.5 -2,-0.2 -3,-0.3 -1,-0.2 0.681 115.4 50.1 -78.6 -20.1 6.3 25.8 -28.0 6 8 A I S >< S- 0 0 0 -4,-1.6 3,-1.7 1,-0.2 -1,-0.3 -0.763 73.7-175.7-120.5 80.4 3.5 27.6 -29.9 7 9 A P T 3 S+ 0 0 74 0, 0.0 -1,-0.2 0, 0.0 199,-0.1 0.801 77.8 48.8 -48.7 -43.6 5.1 28.3 -33.3 8 10 A S T 3 S+ 0 0 33 197,-0.4 198,-0.1 2,-0.0 -4,-0.1 0.535 78.9 119.7 -81.8 -11.5 2.2 30.3 -34.8 9 11 A A < - 0 0 15 -3,-1.7 3,-0.1 -6,-0.2 -3,-0.1 -0.344 63.0-126.9 -56.7 129.1 1.7 32.7 -31.9 10 12 A P > - 0 0 46 0, 0.0 3,-1.6 0, 0.0 4,-0.2 -0.317 41.4 -71.9 -72.0 163.5 2.2 36.3 -32.9 11 13 A K T 3 S+ 0 0 207 1,-0.3 4,-0.0 2,-0.1 0, 0.0 -0.317 120.4 7.4 -55.1 129.5 4.6 38.7 -31.0 12 14 A G T > S+ 0 0 21 -3,-0.1 3,-0.7 1,-0.1 -1,-0.3 0.757 81.6 137.5 67.0 26.4 3.2 39.6 -27.6 13 15 A R T < S+ 0 0 1 -3,-1.6 -2,-0.1 1,-0.2 -1,-0.1 0.812 78.6 43.3 -64.9 -32.0 0.2 37.2 -27.9 14 16 A F T > S+ 0 0 12 -4,-0.2 3,-2.5 2,-0.1 -1,-0.2 0.207 77.6 146.9-106.8 18.0 0.9 36.3 -24.3 15 17 A D T < S+ 0 0 126 -3,-0.7 3,-0.1 1,-0.3 -4,-0.0 -0.305 80.8 3.1 -49.7 123.6 1.5 39.8 -22.8 16 18 A G T 3 S+ 0 0 67 1,-0.2 2,-0.6 249,-0.0 -1,-0.3 0.520 98.2 133.8 75.9 5.7 0.2 39.8 -19.3 17 19 A I < - 0 0 24 -3,-2.5 2,-0.3 248,-0.1 -1,-0.2 -0.805 37.3-164.2 -94.2 123.7 -0.7 36.1 -19.4 18 20 A E - 0 0 109 246,-2.2 2,-0.4 -2,-0.6 -3,-0.0 -0.763 0.4-160.1-101.6 151.0 0.4 34.1 -16.4 19 21 A R - 0 0 41 -2,-0.3 246,-0.0 2,-0.1 776,-0.0 -0.996 20.1-149.2-131.1 141.1 0.6 30.3 -16.3 20 22 A A S S+ 0 0 51 -2,-0.4 2,-0.2 775,-0.1 -1,-0.1 0.809 85.0 59.8 -70.7 -29.7 0.6 27.9 -13.3 21 23 A H S S- 0 0 7 174,-0.1 2,-0.2 1,-0.1 -2,-0.1 -0.465 80.7-120.4-100.8 167.1 2.7 25.4 -15.3 22 24 A T > - 0 0 70 -2,-0.2 4,-1.8 1,-0.1 5,-0.1 -0.525 25.7-108.8-103.5 170.0 6.1 25.6 -16.9 23 25 A A H > S+ 0 0 15 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.827 121.7 56.1 -61.4 -34.2 7.5 25.2 -20.5 24 26 A E H > S+ 0 0 130 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.883 102.7 55.2 -68.0 -38.1 9.1 21.9 -19.3 25 27 A D H > S+ 0 0 23 2,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.944 106.5 51.4 -53.8 -52.2 5.6 20.7 -18.2 26 28 A V H >X S+ 0 0 0 -4,-1.8 4,-0.9 1,-0.2 3,-0.5 0.927 111.0 47.1 -52.6 -51.5 4.3 21.4 -21.7 27 29 A K H >< S+ 0 0 102 -4,-2.0 3,-0.5 1,-0.2 4,-0.3 0.875 109.9 53.1 -61.7 -39.5 7.1 19.3 -23.3 28 30 A R H 3< S+ 0 0 108 -4,-2.5 -1,-0.2 1,-0.2 3,-0.2 0.825 118.4 36.7 -58.9 -31.1 6.6 16.4 -20.8 29 31 A L H << S+ 0 0 4 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.381 96.8 76.5-110.2 -1.2 2.9 16.2 -21.7 30 32 A R S << S- 0 0 79 -4,-0.9 3,-0.3 -3,-0.5 -1,-0.2 0.542 95.0-117.8 -91.2 -7.0 2.7 17.0 -25.5 31 33 A G - 0 0 7 -4,-0.3 -1,-0.3 -3,-0.2 492,-0.1 -0.236 32.2 -80.7 83.5 175.6 3.9 13.6 -26.8 32 34 A S S S+ 0 0 65 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.1 0.341 105.4 70.3 -96.6 6.1 7.0 13.0 -28.9 33 35 A V S S- 0 0 40 -3,-0.3 2,-0.7 486,-0.1 489,-0.0 -0.944 76.1-126.5-130.8 141.7 5.5 14.0 -32.2 34 36 A E - 0 0 118 -2,-0.4 2,-0.4 403,-0.1 -3,-0.1 -0.809 27.3-177.4 -92.0 113.6 4.4 17.3 -33.6 35 37 A I - 0 0 28 -2,-0.7 2,-0.2 169,-0.1 401,-0.0 -0.933 18.9-136.0-108.7 133.3 0.8 17.2 -34.9 36 38 A K - 0 0 52 -2,-0.4 2,-0.3 1,-0.0 401,-0.2 -0.575 14.1-164.6 -92.2 150.1 -0.6 20.4 -36.6 37 39 A Y > + 0 0 30 -2,-0.2 4,-2.6 168,-0.2 5,-0.1 -0.685 15.6 176.4-131.7 76.8 -4.0 22.0 -36.0 38 40 A S H > S+ 0 0 11 397,-0.3 4,-3.1 -2,-0.3 5,-0.2 0.859 75.0 43.7 -56.1 -52.2 -4.3 24.3 -39.0 39 41 A L H > S+ 0 0 32 1,-0.2 4,-3.6 2,-0.2 5,-0.3 0.936 114.1 51.3 -63.1 -45.2 -7.8 25.7 -38.5 40 42 A A H > S+ 0 0 0 124,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.906 114.6 45.0 -53.4 -45.6 -7.3 26.2 -34.8 41 43 A E H X S+ 0 0 32 -4,-2.6 4,-2.2 2,-0.2 5,-0.2 0.968 117.6 41.5 -61.4 -60.4 -4.0 28.1 -35.6 42 44 A M H X S+ 0 0 61 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.913 117.3 48.7 -54.1 -48.4 -5.5 30.2 -38.4 43 45 A G H X S+ 0 0 7 -4,-3.6 4,-2.7 -5,-0.2 -1,-0.2 0.907 111.6 47.9 -61.6 -45.1 -8.7 30.9 -36.5 44 46 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 -5,-0.3 -1,-0.2 0.890 115.2 45.0 -66.1 -40.5 -7.0 31.9 -33.3 45 47 A N H X S+ 0 0 43 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.851 113.2 50.5 -73.9 -35.8 -4.6 34.2 -35.1 46 48 A R H X S+ 0 0 52 -4,-2.7 4,-2.9 -5,-0.2 -2,-0.2 0.913 110.5 49.8 -65.5 -40.6 -7.3 35.7 -37.2 47 49 A L H X S+ 0 0 5 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.908 110.5 50.5 -62.2 -39.8 -9.4 36.2 -34.0 48 50 A W H X S+ 0 0 44 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.930 112.2 46.7 -66.5 -46.3 -6.4 37.9 -32.4 49 51 A K H >X S+ 0 0 100 -4,-2.5 4,-2.1 1,-0.2 3,-0.8 0.970 113.4 50.1 -50.9 -57.2 -5.9 40.2 -35.4 50 52 A L H 3X S+ 0 0 3 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.856 107.0 50.3 -57.0 -43.4 -9.6 41.1 -35.5 51 53 A I H 3< S+ 0 0 5 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.731 117.8 41.1 -76.0 -18.1 -10.2 42.0 -31.9 52 54 A H H << S+ 0 0 99 -4,-1.0 -1,-0.2 -3,-0.8 -2,-0.2 0.692 121.3 39.8 -97.7 -23.7 -7.2 44.4 -32.0 53 55 A E H < S+ 0 0 124 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.743 104.3 73.1 -95.3 -29.4 -7.8 45.9 -35.4 54 56 A E S < S- 0 0 74 -4,-2.4 3,-0.2 -5,-0.3 0, 0.0 -0.391 82.8-120.2 -87.9 161.2 -11.6 46.3 -35.5 55 57 A D S S- 0 0 127 1,-0.3 2,-0.3 -2,-0.1 -1,-0.1 0.957 95.1 -41.2 -52.2 -55.0 -13.9 48.7 -33.7 56 58 A F - 0 0 22 2,-0.0 2,-0.5 269,-0.0 -1,-0.3 -0.921 59.6-117.1-163.6 164.5 -15.4 45.5 -32.2 57 59 A V E -a 330 0A 3 272,-2.7 274,-2.8 -2,-0.3 2,-0.4 -0.965 28.7-167.1-112.3 119.1 -16.2 42.1 -33.5 58 60 A N E +a 331 0A 20 -2,-0.5 20,-0.5 272,-0.2 19,-0.5 -0.858 9.3 179.0-106.8 144.6 -19.9 41.1 -33.4 59 61 A A E -a 332 0A 0 272,-2.4 274,-1.3 -2,-0.4 2,-0.3 -0.888 20.1-138.9-136.4 166.1 -21.2 37.6 -33.9 60 62 A L E -a 333 0A 0 18,-0.4 20,-2.1 -2,-0.3 2,-0.5 -0.944 33.3-103.5-124.9 150.4 -24.4 35.5 -34.0 61 63 A G B -b 80 0A 0 272,-2.0 276,-1.8 -2,-0.3 2,-0.4 -0.629 37.4-150.3 -75.8 119.1 -24.9 32.0 -32.5 62 64 A A - 0 0 0 18,-2.8 20,-0.3 -2,-0.5 3,-0.1 -0.782 19.0-172.2 -99.0 133.9 -25.0 29.4 -35.3 63 65 A L S S+ 0 0 9 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.514 72.7 13.6 -94.3 -13.4 -27.0 26.1 -35.1 64 66 A S S > S- 0 0 14 1,-0.1 4,-2.2 50,-0.0 5,-0.2 -0.976 78.4-102.2-158.5 161.1 -25.6 24.6 -38.3 65 67 A G H > S+ 0 0 0 -2,-0.3 4,-2.1 822,-0.3 5,-0.1 0.869 120.9 55.2 -53.4 -42.3 -22.8 24.8 -40.9 66 68 A N H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.886 106.4 48.8 -62.7 -41.9 -25.3 26.4 -43.2 67 69 A Q H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.931 111.8 49.9 -63.4 -46.0 -26.2 29.2 -40.8 68 70 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.871 108.2 53.6 -56.5 -42.2 -22.5 29.9 -40.2 69 71 A M H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.895 107.9 48.8 -64.5 -42.2 -21.9 30.0 -44.0 70 72 A Q H X S+ 0 0 0 -4,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.851 108.4 55.6 -67.5 -33.1 -24.6 32.6 -44.5 71 73 A M H <>S+ 0 0 0 -4,-1.7 5,-2.2 2,-0.2 4,-0.3 0.892 112.5 41.3 -62.4 -42.6 -23.2 34.7 -41.7 72 74 A V H ><5S+ 0 0 6 -4,-1.9 3,-1.4 1,-0.2 -2,-0.2 0.902 112.2 54.6 -75.0 -41.5 -19.8 34.8 -43.3 73 75 A R H 3<5S+ 0 0 28 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.850 105.6 54.7 -56.0 -37.1 -21.3 35.3 -46.8 74 76 A A T 3<5S- 0 0 15 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.580 127.4 -97.6 -80.5 -9.7 -23.2 38.3 -45.4 75 77 A G T < 5S+ 0 0 20 -3,-1.4 -3,-0.2 1,-0.3 -2,-0.1 0.449 70.7 146.6 108.2 4.4 -19.9 39.9 -44.1 76 78 A L < - 0 0 7 -5,-2.2 -1,-0.3 -6,-0.2 -17,-0.1 -0.465 38.6-149.1 -69.5 146.0 -19.7 38.9 -40.4 77 79 A K S S+ 0 0 53 -19,-0.5 2,-0.3 -2,-0.1 -1,-0.1 0.577 70.7 25.9 -97.6 -13.0 -16.1 38.4 -39.2 78 80 A A - 0 0 1 -20,-0.5 -18,-0.4 62,-0.2 2,-0.4 -0.946 66.0-135.2-149.2 160.7 -16.6 35.7 -36.5 79 81 A I E - c 0 142A 0 62,-2.7 64,-2.7 -2,-0.3 2,-0.4 -0.963 13.0-145.2-124.7 138.8 -19.1 32.9 -35.6 80 82 A Y E -bc 61 143A 2 -20,-2.1 -18,-2.8 -2,-0.4 2,-0.6 -0.890 4.5-158.6-106.4 137.1 -20.5 32.1 -32.2 81 83 A L E - c 0 144A 0 62,-2.9 64,-2.1 -2,-0.4 2,-0.3 -0.943 16.0-159.3-117.1 109.0 -21.2 28.6 -31.0 82 84 A S > - 0 0 2 -2,-0.6 4,-1.5 -20,-0.3 5,-0.1 -0.671 20.6-151.3 -95.3 139.0 -23.7 28.5 -28.1 83 85 A G H > S+ 0 0 0 -2,-0.3 4,-2.7 2,-0.2 5,-0.2 0.871 98.6 58.6 -70.4 -40.9 -24.2 25.7 -25.6 84 86 A W H > S+ 0 0 11 1,-0.2 4,-2.1 2,-0.2 13,-0.2 0.902 110.2 43.9 -55.1 -44.4 -27.9 26.5 -25.2 85 87 A Q H >>S+ 0 0 1 2,-0.2 4,-2.8 1,-0.2 5,-0.6 0.835 109.5 55.9 -71.5 -37.1 -28.5 26.0 -28.9 86 88 A V H X5S+ 0 0 0 -4,-1.5 4,-1.3 2,-0.2 -2,-0.2 0.917 112.9 42.8 -56.5 -46.1 -26.4 22.8 -28.9 87 89 A A H <5S+ 0 0 0 -4,-2.7 10,-2.8 1,-0.2 -2,-0.2 0.879 116.1 51.1 -66.3 -39.5 -28.8 21.6 -26.1 88 90 A A H <5S- 0 0 0 -4,-2.1 -2,-0.2 8,-0.2 -1,-0.2 0.926 138.3 -23.6 -61.3 -51.7 -31.7 22.9 -28.1 89 91 A D H <5S+ 0 0 24 -4,-2.8 -3,-0.2 7,-0.1 774,-0.2 0.210 120.7 68.3-160.0 12.6 -31.2 21.4 -31.6 90 92 A A S < - 0 0 5 -2,-0.1 3,-1.0 -4,-0.1 -4,-0.1 -0.921 56.7-143.5-143.7 133.0 -26.7 17.6 -30.1 92 94 A T T 3 S+ 0 0 33 -2,-0.3 -1,-0.1 12,-0.3 13,-0.1 0.580 108.3 54.5 -78.9 -11.4 -24.9 14.3 -29.9 93 95 A A T 3 S- 0 0 23 2,-0.2 -1,-0.3 11,-0.1 3,-0.1 0.443 107.5-131.0 -89.4 -5.8 -27.6 12.7 -27.8 94 96 A S < + 0 0 7 -3,-1.0 2,-0.3 1,-0.2 821,-0.2 0.817 66.5 117.9 56.8 36.8 -30.0 13.7 -30.6 95 97 A A S S- 0 0 9 820,-0.1 2,-0.6 -8,-0.1 -1,-0.2 -0.858 70.8-111.5-129.1 160.0 -32.4 15.2 -28.0 96 98 A M + 0 0 0 819,-0.3 -8,-0.2 -2,-0.3 -7,-0.1 -0.861 47.0 176.8 -90.4 121.5 -33.9 18.6 -27.2 97 99 A Y - 0 0 15 -10,-2.8 1087,-0.1 -2,-0.6 1086,-0.1 -0.909 31.7-116.2-126.3 153.2 -32.6 19.9 -23.8 98 100 A P - 0 0 0 0, 0.0 2,-1.9 0, 0.0 4,-0.5 -0.375 53.9 -86.7 -69.1 164.3 -32.7 22.8 -21.4 99 101 A D S S+ 0 0 60 1,-0.2 -15,-0.1 -2,-0.1 -14,-0.0 -0.472 93.3 107.8 -82.1 72.3 -29.4 24.7 -20.8 100 102 A Q S S- 0 0 45 -2,-1.9 -1,-0.2 -16,-0.1 -16,-0.0 0.061 95.9 -95.4-137.7 25.5 -28.0 22.6 -18.0 101 103 A S S S+ 0 0 13 -3,-0.1 -2,-0.1 1,-0.1 4,-0.1 0.918 78.0 141.1 55.7 48.4 -25.1 20.7 -19.5 102 104 A L + 0 0 9 -4,-0.5 3,-0.1 2,-0.1 -3,-0.1 0.804 43.7 80.8 -88.7 -32.4 -27.3 17.7 -20.1 103 105 A Y S S- 0 0 4 1,-0.1 1199,-0.2 2,-0.1 2,-0.1 -0.245 98.2 -80.0 -71.8 160.6 -25.9 16.7 -23.5 104 106 A P > - 0 0 4 0, 0.0 3,-2.1 0, 0.0 -12,-0.3 -0.406 41.5-116.7 -66.4 140.7 -22.7 14.6 -24.0 105 107 A A T 3 S+ 0 0 25 1,-0.3 3,-0.4 2,-0.1 -2,-0.1 0.629 109.0 64.9 -55.1 -21.3 -19.5 16.7 -23.6 106 108 A N T 3> S+ 0 0 24 1,-0.2 4,-1.6 2,-0.1 -1,-0.3 0.445 78.1 88.6 -78.3 -1.8 -18.4 16.0 -27.3 107 109 A A H <> S+ 0 0 2 -3,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.864 83.0 50.1 -74.7 -41.2 -21.4 17.9 -28.8 108 110 A G H > S+ 0 0 1 -3,-0.4 4,-2.3 -4,-0.2 3,-0.4 0.981 112.7 45.5 -55.2 -62.5 -19.9 21.5 -29.0 109 111 A P H > S+ 0 0 9 0, 0.0 4,-2.5 0, 0.0 -2,-0.2 0.845 110.1 57.0 -51.3 -40.2 -16.6 20.4 -30.7 110 112 A E H X S+ 0 0 58 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.898 107.5 46.7 -59.0 -44.9 -18.7 18.2 -33.1 111 113 A L H X S+ 0 0 6 -4,-1.8 4,-3.0 -3,-0.4 -1,-0.2 0.932 111.2 52.2 -61.2 -45.0 -20.7 21.3 -34.2 112 114 A A H X S+ 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S+ 0 0 10 -4,-2.1 4,-1.3 -5,-0.2 -2,-0.2 0.936 114.8 44.7 -61.8 -47.0 -43.4 29.3 -43.6 349 358 A A H X S+ 0 0 0 -4,-3.0 4,-1.3 2,-0.2 -2,-0.2 0.761 111.2 53.8 -72.3 -28.7 -45.4 26.4 -42.3 350 359 A R H X S+ 0 0 80 -4,-1.8 4,-2.2 -5,-0.2 3,-0.4 0.955 111.5 43.5 -68.5 -52.0 -48.3 28.6 -41.2 351 360 A G H X S+ 0 0 2 -4,-1.8 4,-2.9 1,-0.2 8,-0.3 0.724 110.7 57.3 -65.9 -25.6 -48.7 30.2 -44.7 352 361 A Y H X S+ 0 0 0 -4,-1.3 4,-1.2 2,-0.2 -1,-0.2 0.791 107.2 47.1 -76.5 -32.4 -48.3 26.7 -46.3 353 362 A K H < S+ 0 0 114 -4,-1.3 -2,-0.2 -3,-0.4 -1,-0.2 0.920 119.6 41.0 -68.5 -46.4 -51.2 25.3 -44.3 354 363 A D H < S+ 0 0 109 -4,-2.2 -2,-0.2 1,-0.1 -3,-0.2 0.989 140.6 2.6 -61.1 -63.6 -53.3 28.4 -45.3 355 364 A R H >< S- 0 0 82 -4,-2.9 3,-2.1 1,-0.2 4,-0.4 -0.033 81.7-157.7-128.5 29.2 -52.4 28.9 -48.9 356 365 A Q T >X S+ 0 0 27 -4,-1.2 3,-1.4 1,-0.3 4,-1.0 0.078 77.7 17.4 41.1-120.1 -49.9 26.0 -49.9 357 366 A M H 3> S+ 0 0 1 757,-0.3 4,-2.0 1,-0.3 -1,-0.3 0.692 118.8 66.8 -59.0 -22.4 -47.7 26.8 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69.6 78.0 -61.7 -10.8 -28.5 29.8 -52.1 378 387 A T T 3 S+ 0 0 20 1,-0.3 2,-1.9 -11,-0.2 -1,-0.3 0.900 87.8 60.5 -57.3 -42.5 -31.3 30.2 -54.8 379 388 A K S <> S+ 0 0 146 -3,-2.4 4,-2.4 1,-0.2 3,-0.4 -0.529 81.4 172.0 -78.8 69.9 -28.7 28.4 -57.0 380 389 A H H > + 0 0 19 -2,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.739 65.2 53.7 -63.5 -32.9 -29.0 25.6 -54.5 381 390 A Q H >>S+ 0 0 78 2,-0.2 5,-2.8 -3,-0.2 4,-0.8 0.911 113.0 43.7 -68.0 -45.8 -26.9 23.0 -56.4 382 391 A R H >45S+ 0 0 62 -3,-0.4 3,-0.8 3,-0.2 -2,-0.2 0.909 109.5 59.3 -60.9 -43.3 -24.0 25.3 -56.7 383 392 A E H 3<5S+ 0 0 2 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.862 109.4 42.1 -52.9 -41.2 -24.5 26.3 -53.0 384 393 A V H 3<5S- 0 0 0 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.544 125.7 -96.4 -92.2 -11.4 -24.0 22.8 -51.8 385 394 A G T S+ 0 0 44 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.767 109.5 56.1 -60.7 -27.9 -20.2 22.3 -59.6 388 397 A Y H > S+ 0 0 2 2,-0.2 4,-1.6 -6,-0.2 -1,-0.2 0.929 110.1 42.4 -68.4 -46.6 -17.3 21.5 -57.3 389 398 A F H X S+ 0 0 2 -4,-2.0 4,-2.7 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0 0 16 -3,-0.1 -2,-0.1 1,-0.1 4,-0.1 0.883 76.0 144.6 44.6 50.7 -20.2 -3.3 -47.5 501 104 B L + 0 0 9 -4,-0.5 3,-0.1 2,-0.1 -1,-0.1 0.791 43.7 82.3 -81.5 -32.1 -23.4 -3.1 -45.5 502 105 B Y S S- 0 0 5 1,-0.1 401,-0.1 2,-0.1 -16,-0.1 -0.268 98.2 -79.1 -73.1 158.7 -22.2 -0.7 -42.9 503 106 B P > - 0 0 5 0, 0.0 3,-2.2 0, 0.0 -12,-0.3 -0.360 40.8-118.4 -60.8 140.5 -22.0 3.1 -43.4 504 107 B A T 3 S+ 0 0 25 1,-0.3 3,-0.3 397,-0.1 -2,-0.1 0.553 108.5 64.3 -59.8 -14.7 -19.0 4.3 -45.4 505 108 B N T 3> S+ 0 0 22 1,-0.2 4,-1.7 2,-0.1 -1,-0.3 0.520 78.7 89.4 -81.9 -5.2 -17.6 6.4 -42.5 506 109 B A H <> S+ 0 0 2 -3,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.855 83.4 48.9 -68.6 -40.0 -16.9 3.3 -40.4 507 110 B G H > S+ 0 0 2 -3,-0.3 4,-2.6 -4,-0.2 3,-0.3 0.959 113.2 45.1 -61.6 -57.8 -13.4 2.5 -41.5 508 111 B P H > S+ 0 0 7 0, 0.0 4,-2.1 0, 0.0 -2,-0.2 0.842 110.5 57.5 -54.3 -35.2 -11.9 6.0 -41.2 509 112 B E H X S+ 0 0 67 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.901 108.4 44.7 -63.8 -43.7 -13.6 6.2 -37.8 510 113 B L H X S+ 0 0 3 -4,-1.7 4,-2.4 -3,-0.3 -1,-0.2 0.917 109.5 55.9 -64.7 -44.6 -11.8 3.1 -36.7 511 114 B A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.894 107.5 50.6 -54.1 -39.1 -8.5 4.4 -38.1 512 115 B K H X S+ 0 0 52 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.923 108.4 50.9 -66.8 -46.0 -9.1 7.5 -35.9 513 116 B R H X S+ 0 0 59 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.895 110.7 49.6 -54.1 -45.3 -9.6 5.4 -32.8 514 117 B I H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.961 110.3 48.9 -65.8 -50.8 -6.4 3.5 -33.4 515 118 B N H X S+ 0 0 9 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.826 110.3 51.7 -57.7 -33.0 -4.4 6.6 -33.9 516 119 B R H X S+ 0 0 49 -4,-2.1 4,-2.5 2,-0.2 777,-0.2 0.895 109.5 49.9 -69.6 -39.3 -5.8 8.2 -30.7 517 120 B T H X S+ 0 0 5 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.902 112.3 47.3 -63.7 -41.0 -4.9 5.1 -28.7 518 121 B L H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.889 109.8 53.6 -69.8 -39.7 -1.4 5.2 -30.1 519 122 B Q H X S+ 0 0 27 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.920 109.8 48.0 -56.2 -48.0 -1.1 8.9 -29.4 520 123 B R H X S+ 0 0 10 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.894 109.6 52.3 -60.3 -41.9 -2.1 8.2 -25.7 521 124 B A H X S+ 0 0 3 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.919 111.3 47.6 -61.1 -44.3 0.5 5.4 -25.5 522 125 B D H X S+ 0 0 3 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.835 110.8 51.7 -63.1 -36.7 3.1 7.8 -26.8 523 126 B Q H X S+ 0 0 5 -4,-2.2 4,-2.5 2,-0.2 -492,-0.2 0.906 106.5 54.2 -68.1 -41.7 2.0 10.5 -24.3 524 127 B I H X S+ 0 0 8 -4,-2.5 4,-1.4 1,-0.2 -2,-0.2 0.944 114.4 39.6 -56.0 -50.5 2.3 8.0 -21.4 525 128 B E H X>S+ 0 0 13 -4,-1.7 4,-1.2 2,-0.2 5,-0.7 0.863 114.0 53.7 -71.3 -37.2 5.9 7.1 -22.2 526 129 B T H <5S+ 0 0 29 -4,-2.1 3,-0.3 1,-0.2 -1,-0.2 0.907 109.2 49.0 -63.0 -41.5 6.9 10.7 -23.1 527 130 B A H <5S+ 0 0 21 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.815 104.8 57.8 -67.5 -32.9 5.6 12.0 -19.7 528 131 B E H <5S- 0 0 74 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.748 100.3-146.2 -71.1 -24.9 7.5 9.2 -17.9 529 132 B G T <5 + 0 0 60 -4,-1.2 -3,-0.1 -3,-0.3 -2,-0.1 0.566 66.0 108.8 81.6 13.2 10.6 10.7 -19.5 530 133 B K S - 0 0 0 26,-2.2 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107.4 54.7 -51.8 -44.7 6.6 -14.3 -50.3 723 333 B G H ><5S+ 0 0 2 -4,-2.6 3,-2.4 1,-0.2 -2,-0.2 0.957 104.7 52.4 -53.6 -54.2 9.0 -11.5 -49.2 724 334 B A H 3<5S+ 0 0 89 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.767 104.9 56.3 -57.3 -29.8 11.7 -12.7 -51.5 725 335 B M T 3<5S- 0 0 22 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.511 132.1 -89.6 -78.2 -7.7 9.3 -12.8 -54.4 726 336 B G T < 5S+ 0 0 13 -3,-2.4 -30,-1.4 -4,-0.4 2,-1.2 0.556 80.9 139.8 109.3 11.8 8.5 -9.1 -53.9 727 337 B Y E < + u 0 696D 3 -5,-2.2 -1,-0.2 1,-0.2 -30,-0.2 -0.727 17.6 165.9 -87.5 93.9 5.6 -9.2 -51.5 728 338 B K E + 0 0 50 -32,-1.3 -272,-2.7 -2,-1.2 2,-0.4 0.589 61.1 48.9 -95.1 -13.5 6.6 -6.3 -49.2 729 339 B F E +nu 456 697D 6 -33,-1.4 -31,-2.0 -274,-0.2 2,-0.4 -0.973 67.9 168.8-126.1 119.7 3.3 -5.9 -47.4 730 340 B Q E +nu 457 698D 0 -274,-3.3 -272,-1.7 -2,-0.4 2,-0.3 -0.984 3.9 167.0-132.7 141.5 1.6 -9.0 -45.9 731 341 B F E -nu 458 699D 2 -33,-1.7 -31,-3.3 -2,-0.4 2,-0.6 -0.969 37.6-129.8-150.2 158.3 -1.3 -9.3 -43.5 732 342 B I E > -n 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-4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.869 110.1 49.7 -62.3 -41.6 -10.1 -22.8 -32.4 1566 377 D F H >< S+ 0 0 61 -4,-2.0 3,-1.1 1,-0.2 4,-0.4 0.943 110.4 50.8 -60.9 -46.3 -10.6 -26.1 -34.2 1567 378 D A H >< S+ 0 0 75 -4,-2.7 3,-0.7 1,-0.2 -2,-0.2 0.812 107.1 55.4 -59.1 -31.4 -10.0 -27.9 -30.9 1568 379 D A H ><>S+ 0 0 3 -4,-1.7 3,-1.8 1,-0.2 5,-1.4 0.647 83.1 85.3 -78.3 -17.1 -12.6 -25.6 -29.2 1569 380 D E G X<5S+ 0 0 81 -3,-1.1 3,-1.2 -4,-0.8 -1,-0.2 0.773 81.4 63.0 -56.2 -29.4 -15.3 -26.6 -31.7 1570 381 D A G < 5S+ 0 0 93 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.1 0.756 100.3 53.4 -66.8 -26.7 -16.1 -29.6 -29.5 1571 382 D D G < 5S- 0 0 83 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.2 0.229 133.1 -85.2 -95.3 11.8 -17.1 -27.3 -26.6 1572 383 D G T < 5S+ 0 0 38 -3,-1.2 -3,-0.2 1,-0.3 2,-0.1 0.371 77.7 148.3 104.5 -4.7 -19.6 -25.2 -28.7 1573 384 D Y < + 0 0 4 -5,-1.4 -1,-0.3 1,-0.1 -831,-0.0 -0.418 12.5 167.8 -59.5 132.8 -17.2 -22.7 -30.3 1574 385 D T > + 0 0 31 -2,-0.1 3,-1.4 2,-0.1 7,-0.3 0.377 46.2 99.0-128.6 -1.0 -18.5 -21.8 -33.8 1575 386 D A G > S+ 0 0 0 1,-0.3 3,-1.1 2,-0.1 -833,-0.1 0.612 70.7 72.5 -74.5 -11.5 -16.4 -18.7 -34.8 1576 387 D T G 3 S+ 0 0 21 1,-0.3 -1,-0.3 -11,-0.2 3,-0.2 0.857 83.7 72.1 -61.1 -37.0 -14.1 -20.9 -36.9 1577 388 D K G X> S- 0 0 121 -3,-1.4 3,-2.4 1,-0.2 4,-1.4 -0.072 82.9-178.6 -74.9 27.5 -17.2 -20.9 -39.1 1578 389 D H T <4 + 0 0 20 -3,-1.1 4,-0.4 1,-0.3 -1,-0.2 0.412 65.6 37.8 41.0 -81.9 -16.1 -17.4 -39.7 1579 390 D Q T 34>S+ 0 0 75 -3,-0.2 5,-2.6 1,-0.2 4,-0.5 0.713 112.2 55.4 -91.3 -20.5 -18.8 -16.2 -42.1 1580 391 D R T X45S+ 0 0 62 -3,-2.4 3,-1.6 4,-0.2 6,-0.2 0.932 102.8 59.7 -63.7 -47.3 -21.8 -18.0 -40.5 1581 392 D E T 3<5S+ 0 0 2 -4,-1.4 -2,-0.2 -7,-0.3 -1,-0.2 0.675 108.4 44.8 -51.4 -23.3 -20.8 -16.3 -37.1 1582 393 D V T 3 5S- 0 0 0 -4,-0.4 -1,-0.3 -3,-0.2 -2,-0.2 0.509 125.0 -94.8-108.9 -11.9 -21.3 -12.9 -38.7 1583 394 D G T <>5S+ 0 0 0 -3,-1.6 4,-2.8 -4,-0.5 5,-0.2 0.543 78.5 132.7 109.6 12.8 -24.6 -13.5 -40.5 1584 395 D T H > S+ 0 0 40 -6,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.892 113.4 53.0 -60.7 -42.3 -25.9 -17.5 -44.1 1586 397 D Y H > S+ 0 0 5 -6,-0.2 4,-1.5 1,-0.2 -2,-0.2 0.933 111.4 43.7 -58.9 -48.7 -28.6 -15.3 -42.6 1587 398 D F H X S+ 0 0 1 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.777 108.1 59.2 -73.8 -26.4 -28.3 -12.6 -45.3 1588 399 D D H X S+ 0 0 86 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.889 105.8 50.2 -60.5 -40.8 -28.2 -15.2 -48.0 1589 400 D A H X S+ 0 0 27 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.858 109.3 50.3 -67.3 -36.1 -31.6 -16.4 -46.8 1590 401 D V H X S+ 0 0 0 -4,-1.5 4,-1.6 2,-0.2 -2,-0.2 0.946 110.9 49.4 -63.6 -48.9 -32.9 -12.8 -46.9 1591 402 D S H X S+ 0 0 33 -4,-2.5 4,-2.8 1,-0.2 3,-0.3 0.909 108.9 53.3 -55.4 -45.7 -31.6 -12.5 -50.5 1592 403 D L H < S+ 0 0 113 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.889 106.7 51.7 -57.8 -44.1 -33.3 -15.8 -51.4 1593 404 D A H < S+ 0 0 7 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.823 115.1 43.0 -61.6 -33.4 -36.6 -14.5 -50.1 1594 405 D I H < S+ 0 0 5 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.901 127.8 22.5 -80.0 -43.9 -36.3 -11.3 -52.2 1595 406 D T < 0 0 76 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.1 0.825 360.0 360.0 -89.9-100.2 -35.0 -12.9 -55.5 1596 407 D G 0 0 83 -5,-0.1 -4,-0.0 0, 0.0 0, 0.0 0.699 360.0 360.0 -64.8 360.0 -35.7 -16.6 -56.2