==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-MAR-12 4APA . COMPND 2 MOLECULE: FUMARATE HYDRATASE CLASS II; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.BELLINZONI,A.HAOUZ,A.E.MECHALY,P.M.ALZARI . 1778 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1286 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 4.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 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 . 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 . 41 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 154 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 900 50.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 52 2.9 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 4 0 8 0 8 0 0 0 4 4 8 0 4 4 0 4 0 0 0 0 8 4 4 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 PARALLEL BRIDGES PER LADDER . 6 4 3 0 1 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 ANTIPARALLEL 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 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 9 A N 0 0 134 0, 0.0 10,-1.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -24.1 -41.6 -72.2 76.5 2 10 A Y E -A 10 0A 69 8,-0.3 2,-0.3 9,-0.1 6,-0.0 -0.988 360.0-146.6-141.1 147.9 -40.8 -68.4 76.9 3 11 A R E -A 9 0A 79 6,-3.0 6,-2.8 -2,-0.3 2,-0.4 -0.858 19.9-124.2-114.0 148.8 -38.2 -66.2 78.7 4 12 A I E A 8 0A 97 -2,-0.3 4,-0.2 4,-0.2 13,-0.0 -0.793 360.0 360.0 -97.4 133.8 -38.7 -62.7 80.3 5 13 A E 0 0 99 2,-2.2 11,-0.0 -2,-0.4 0, 0.0 -0.881 360.0 360.0-123.9 360.0 -36.5 -59.8 79.2 6 ! 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 7 20 A V 0 0 49 0, 0.0 -2,-2.2 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 133.9 -41.3 -58.8 77.1 8 21 A R E -A 4 0A 62 -4,-0.2 -4,-0.2 12,-0.1 -6,-0.0 -0.877 360.0-175.4 -99.4 117.3 -41.9 -62.5 76.6 9 22 A V E -A 3 0A 0 -6,-2.8 -6,-3.0 -2,-0.6 8,-0.1 -0.940 34.8-100.5-113.4 135.1 -39.4 -64.1 74.0 10 23 A P E > -A 2 0A 55 0, 0.0 3,-1.1 0, 0.0 -8,-0.3 -0.265 31.9-126.4 -54.1 137.9 -39.6 -67.7 72.8 11 24 A A T 3 S+ 0 0 60 -10,-1.9 -9,-0.1 1,-0.2 -2,-0.0 0.833 108.7 46.7 -56.8 -40.1 -36.9 -69.8 74.6 12 25 A K T 3 S+ 0 0 93 -11,-0.3 -1,-0.2 2,-0.0 2,-0.2 0.541 90.6 110.1 -81.5 -8.6 -35.3 -71.2 71.4 13 26 A A < - 0 0 7 -3,-1.1 68,-0.1 1,-0.1 -4,-0.0 -0.472 53.7-161.2 -72.4 136.7 -35.2 -67.6 69.8 14 27 A L + 0 0 41 -2,-0.2 91,-0.5 64,-0.1 92,-0.1 0.416 67.4 92.5 -94.9 -4.7 -31.7 -65.9 69.4 15 28 A W - 0 0 27 -5,-0.1 2,-0.1 1,-0.1 83,-0.1 -0.410 65.2-149.3 -84.5 166.6 -33.4 -62.5 69.1 16 29 A R > - 0 0 63 -2,-0.1 4,-2.2 82,-0.1 3,-0.2 -0.364 38.7 -56.9-123.0-160.3 -33.9 -60.3 72.2 17 30 A A H > S+ 0 0 29 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.817 126.0 51.7 -53.5 -46.7 -36.3 -57.5 73.5 18 31 A Q H > S+ 0 0 100 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.903 113.0 45.9 -64.3 -39.1 -36.0 -55.0 70.7 19 32 A T H > S+ 0 0 0 -3,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.922 112.1 51.6 -66.7 -44.7 -36.8 -57.6 68.0 20 33 A Q H X S+ 0 0 20 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.885 109.1 50.4 -59.2 -40.8 -39.7 -59.0 70.1 21 34 A R H X S+ 0 0 138 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.882 110.0 50.4 -63.7 -38.7 -41.1 -55.4 70.4 22 35 A A H X S+ 0 0 6 -4,-1.8 4,-1.5 2,-0.2 63,-0.3 0.827 108.0 53.1 -68.6 -31.7 -40.8 -55.0 66.6 23 36 A V H < S+ 0 0 45 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.918 113.8 43.4 -65.5 -43.8 -42.7 -58.4 66.1 24 37 A E H < S+ 0 0 86 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.775 113.9 51.7 -71.5 -32.1 -45.5 -57.0 68.4 25 38 A N H < S+ 0 0 27 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.745 113.3 39.8 -79.5 -29.0 -45.5 -53.6 66.7 26 39 A F < + 0 0 4 -4,-1.5 2,-2.1 -5,-0.1 3,-0.4 -0.316 54.3 153.5-123.4 57.7 -45.8 -54.7 63.0 27 40 A P + 0 0 68 0, 0.0 1677,-0.1 0, 0.0 -4,-0.1 -0.487 42.0 117.8 -80.3 77.9 -48.3 -57.7 62.5 28 41 A I S S+ 0 0 0 -2,-2.1 1672,-0.3 59,-0.1 1673,-0.1 0.840 80.8 4.2-108.9 -58.7 -49.0 -56.5 58.9 29 42 A S S S- 0 0 12 -3,-0.4 3,-0.1 2,-0.2 1668,-0.1 0.646 79.1-132.9-106.6 -22.8 -47.9 -59.1 56.3 30 43 A G S S+ 0 0 75 -4,-0.3 2,-0.4 1,-0.2 54,-0.0 0.602 73.9 109.5 75.4 13.3 -46.8 -62.1 58.4 31 44 A R - 0 0 44 3,-0.0 55,-2.2 56,-0.0 56,-0.3 -0.984 47.2-172.1-126.2 132.0 -43.6 -62.3 56.2 32 45 A G - 0 0 19 -2,-0.4 53,-0.2 53,-0.3 54,-0.1 -0.191 42.8 -40.6-101.8-163.8 -40.1 -61.3 57.2 33 46 A L - 0 0 15 51,-0.4 -1,-0.2 49,-0.4 49,-0.1 -0.289 59.5-120.1 -62.5 145.8 -36.7 -60.9 55.4 34 47 A E >> - 0 0 97 -3,-0.1 4,-2.1 1,-0.1 3,-0.6 -0.369 30.6 -99.3 -80.6 167.0 -35.7 -63.4 52.8 35 48 A R H 3> S+ 0 0 52 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.835 122.7 55.6 -53.9 -40.6 -32.6 -65.6 53.0 36 49 A T H 3> S+ 0 0 55 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.841 109.8 46.0 -63.6 -38.3 -30.6 -63.2 50.6 37 50 A Q H <> S+ 0 0 7 -3,-0.6 4,-1.9 2,-0.2 -2,-0.2 0.875 113.2 48.4 -70.7 -44.0 -31.3 -60.2 52.9 38 51 A I H X S+ 0 0 2 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.935 112.1 50.6 -62.8 -45.9 -30.4 -62.2 56.1 39 52 A R H X S+ 0 0 75 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.908 109.6 50.2 -56.4 -47.3 -27.2 -63.4 54.4 40 53 A A H X S+ 0 0 1 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.841 108.9 51.5 -64.6 -35.0 -26.3 -59.7 53.4 41 54 A L H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.888 111.2 48.5 -67.9 -38.6 -26.8 -58.5 57.0 42 55 A G H X S+ 0 0 1 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.915 111.2 49.7 -64.8 -46.3 -24.5 -61.3 58.2 43 56 A L H X S+ 0 0 22 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.920 112.5 48.1 -58.2 -46.1 -21.9 -60.4 55.6 44 57 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.918 110.9 48.8 -61.8 -48.9 -22.0 -56.7 56.6 45 58 A K H X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.850 111.8 49.9 -62.1 -36.6 -21.7 -57.3 60.4 46 59 A G H X S+ 0 0 10 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.876 112.0 47.1 -68.5 -39.9 -18.7 -59.6 59.9 47 60 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.874 111.4 51.3 -69.7 -39.9 -16.9 -57.0 57.7 48 61 A C H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.900 110.8 48.3 -63.2 -43.0 -17.7 -54.2 60.2 49 62 A A H X S+ 0 0 3 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.895 110.4 52.4 -64.7 -39.7 -16.2 -56.3 63.1 50 63 A Q H X S+ 0 0 55 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.921 113.4 43.0 -59.9 -47.7 -13.1 -57.1 61.0 51 64 A V H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.902 112.5 52.1 -68.4 -42.5 -12.6 -53.4 60.3 52 65 A N H <>S+ 0 0 1 -4,-2.8 5,-2.4 1,-0.2 6,-1.3 0.865 113.3 46.2 -62.3 -34.1 -13.3 -52.4 63.9 53 66 A S H ><5S+ 0 0 33 -4,-2.2 3,-1.7 4,-0.2 -2,-0.2 0.930 110.9 52.0 -70.0 -47.4 -10.7 -55.0 65.0 54 67 A D H 3<5S+ 0 0 88 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.821 109.8 49.4 -58.1 -36.3 -8.2 -53.8 62.3 55 68 A L T 3<5S- 0 0 49 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.401 115.5-116.3 -85.5 1.8 -8.5 -50.2 63.6 56 69 A G T < 5S+ 0 0 66 -3,-1.7 -3,-0.2 2,-0.2 -2,-0.1 0.664 85.7 115.5 70.2 22.8 -7.9 -51.3 67.2 57 70 A L < + 0 0 87 -5,-2.4 2,-0.4 -6,-0.2 -4,-0.2 0.661 68.9 48.4 -94.0 -20.6 -11.5 -50.2 68.2 58 71 A L S S- 0 0 9 -6,-1.3 -2,-0.2 -9,-0.1 -1,-0.2 -0.991 90.1-111.5-128.6 130.3 -12.8 -53.6 69.1 59 72 A A > - 0 0 54 -2,-0.4 4,-2.6 1,-0.1 3,-0.3 -0.237 28.4-120.9 -57.2 140.8 -11.1 -56.3 71.3 60 73 A P H > S+ 0 0 89 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.876 111.5 52.8 -56.1 -41.1 -9.9 -59.4 69.4 61 74 A E H > S+ 0 0 134 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.882 114.1 43.5 -60.2 -41.3 -12.1 -61.9 71.5 62 75 A K H > S+ 0 0 71 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.914 115.0 49.0 -69.5 -44.8 -15.2 -59.8 70.8 63 76 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.905 111.2 49.3 -62.0 -46.1 -14.3 -59.3 67.0 64 77 A D H X S+ 0 0 103 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.868 110.8 51.4 -60.6 -41.9 -13.7 -63.1 66.5 65 78 A A H X S+ 0 0 15 -4,-1.6 4,-2.3 -5,-0.2 -2,-0.2 0.906 113.0 44.0 -63.1 -44.7 -17.0 -63.9 68.2 66 79 A I H X S+ 0 0 1 -4,-2.2 4,-3.4 2,-0.2 5,-0.2 0.936 113.4 51.2 -65.6 -47.4 -18.9 -61.4 65.9 67 80 A I H X S+ 0 0 45 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.890 113.6 44.8 -57.9 -43.4 -17.0 -62.7 62.8 68 81 A A H X S+ 0 0 55 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.937 116.9 44.8 -65.9 -48.2 -17.9 -66.4 63.6 69 82 A A H X S+ 0 0 2 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.896 113.9 49.5 -62.4 -44.2 -21.6 -65.5 64.4 70 83 A A H X S+ 0 0 2 -4,-3.4 4,-2.6 1,-0.2 -1,-0.2 0.849 107.4 55.4 -65.7 -33.9 -21.9 -63.3 61.3 71 84 A A H X S+ 0 0 57 -4,-1.8 4,-1.5 -5,-0.2 -1,-0.2 0.875 106.4 51.0 -65.4 -38.4 -20.4 -66.2 59.1 72 85 A E H <>S+ 0 0 61 -4,-1.6 5,-2.3 2,-0.2 6,-0.3 0.904 111.9 47.1 -64.0 -42.2 -23.1 -68.6 60.4 73 86 A I H ><5S+ 0 0 0 -4,-1.7 3,-1.6 1,-0.2 5,-0.3 0.931 112.1 49.2 -64.6 -47.7 -25.8 -66.0 59.5 74 87 A A H 3<5S+ 0 0 10 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.779 107.3 57.3 -62.3 -28.2 -24.3 -65.4 56.0 75 88 A D T 3<5S- 0 0 115 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.386 119.5-111.0 -83.8 -0.5 -24.2 -69.3 55.6 76 89 A G T < 5S+ 0 0 34 -3,-1.6 3,-0.4 -41,-0.1 -3,-0.2 0.745 79.5 129.1 75.9 29.1 -28.0 -69.5 56.1 77 90 A Q S + 0 0 21 -6,-0.3 3,-1.8 -5,-0.3 -1,-0.2 -0.086 66.9 129.9-131.6 37.9 -30.1 -68.7 61.3 79 92 A D T 3 S+ 0 0 68 -3,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.646 75.3 57.9 -68.2 -13.1 -32.8 -67.9 58.7 80 93 A D T 3 S+ 0 0 123 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.273 90.0 73.9 -96.9 8.1 -35.5 -68.6 61.4 81 94 A Q S < S+ 0 0 16 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.1 0.231 79.4 76.7-105.0 12.4 -34.1 -66.0 63.8 82 95 A F + 0 0 12 -3,-0.4 -49,-0.4 -49,-0.1 -1,-0.2 -0.717 48.0 151.3-124.2 73.3 -35.4 -62.9 61.7 83 96 A P + 0 0 50 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.499 29.1 120.1 -90.0 -2.5 -39.3 -62.7 62.5 84 97 A I S S- 0 0 1 1,-0.1 -51,-0.4 10,-0.1 -61,-0.1 -0.391 70.1-106.4 -66.2 135.6 -39.8 -58.9 62.0 85 98 A D - 0 0 9 -63,-0.3 -53,-0.3 2,-0.2 -1,-0.1 -0.230 15.5-124.8 -58.6 147.2 -42.3 -57.9 59.3 86 99 A V S S+ 0 0 6 -55,-2.2 2,-1.6 1,-0.2 -1,-0.1 0.888 106.9 70.9 -55.3 -40.9 -41.0 -56.5 56.0 87 100 A F S S+ 0 0 0 -56,-0.3 2,-0.2 -61,-0.2 -1,-0.2 -0.606 77.9 120.5 -86.4 81.8 -43.4 -53.6 56.7 88 101 A Q S S- 0 0 0 -2,-1.6 255,-0.2 1,-0.2 1569,-0.1 -0.643 73.4 -31.3-126.7-175.2 -41.4 -52.1 59.6 89 102 A T > - 0 0 8 -2,-0.2 3,-2.3 1,-0.2 5,-0.3 -0.203 68.2-120.1 -47.1 125.7 -39.7 -48.7 60.4 90 103 A G T 3 S+ 0 0 0 1,-0.3 251,-1.5 249,-0.2 -1,-0.2 0.483 107.4 61.4 -55.4 -13.4 -38.7 -47.4 56.9 91 104 A S T 3 S- 0 0 0 248,-0.2 39,-0.3 249,-0.1 -1,-0.3 0.608 105.8-122.7 -84.6 -18.2 -34.9 -47.2 57.6 92 105 A G <> + 0 0 0 -3,-2.3 4,-1.7 38,-0.1 -2,-0.1 0.655 67.6 140.2 78.0 20.0 -34.8 -51.0 58.3 93 106 A T H > + 0 0 17 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.835 65.2 57.8 -60.5 -37.8 -33.4 -50.2 61.8 94 107 A S H > S+ 0 0 14 -5,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.912 108.5 44.5 -61.6 -45.2 -35.5 -53.0 63.4 95 108 A S H > S+ 0 0 1 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.831 111.6 54.8 -68.6 -31.3 -33.9 -55.7 61.1 96 109 A N H X S+ 0 0 1 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.948 111.1 44.0 -62.8 -49.4 -30.5 -54.1 61.8 97 110 A M H X S+ 0 0 49 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.849 108.3 59.8 -63.2 -35.5 -31.1 -54.5 65.6 98 111 A N H X S+ 0 0 1 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.944 106.9 46.3 -56.3 -48.6 -32.4 -58.1 64.9 99 112 A T H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.900 112.4 50.0 -61.4 -46.0 -29.0 -59.0 63.4 100 113 A N H X S+ 0 0 5 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.875 113.3 45.9 -60.6 -42.0 -27.1 -57.4 66.4 101 114 A E H X S+ 0 0 8 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.883 112.3 49.7 -69.5 -43.1 -29.2 -59.3 69.0 102 115 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.925 111.8 49.3 -63.3 -44.4 -28.9 -62.6 67.1 103 116 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.913 110.0 52.0 -60.8 -44.0 -25.1 -62.2 66.9 104 117 A A H X S+ 0 0 0 -4,-1.9 4,-1.7 1,-0.2 10,-0.3 0.904 111.3 46.4 -59.5 -43.3 -25.0 -61.3 70.7 105 118 A S H X S+ 0 0 15 -4,-2.1 4,-1.3 -91,-0.5 -1,-0.2 0.830 111.6 51.3 -70.3 -33.7 -26.9 -64.5 71.6 106 119 A I H X S+ 0 0 20 -4,-2.1 4,-0.7 2,-0.2 3,-0.4 0.943 112.3 46.6 -65.9 -47.8 -24.7 -66.7 69.2 107 120 A A H ><>S+ 0 0 6 -4,-2.5 5,-2.7 1,-0.2 3,-0.6 0.816 107.2 57.9 -62.2 -34.9 -21.5 -65.3 70.9 108 121 A A H ><5S+ 0 0 49 -4,-1.7 3,-1.8 3,-0.2 -1,-0.2 0.853 99.1 58.5 -64.4 -35.6 -23.1 -65.9 74.4 109 122 A K H 3<5S+ 0 0 95 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.753 107.8 48.3 -64.0 -25.3 -23.5 -69.7 73.6 110 123 A G T <<5S- 0 0 65 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.148 127.4-102.4 -98.6 12.6 -19.7 -69.6 73.0 111 124 A G T < 5S+ 0 0 64 -3,-1.8 2,-0.5 1,-0.2 -3,-0.2 0.663 82.0 125.2 74.9 22.3 -19.1 -67.8 76.3 112 125 A V < - 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0 0 18 1,-0.1 2,-0.1 90,-0.1 83,-0.1 -0.351 67.4-140.0 -80.9 166.1 -50.5 -34.2 2.1 465 29 B R > - 0 0 67 -2,-0.1 4,-2.0 82,-0.1 3,-0.3 -0.393 35.5 -67.2-118.2-166.1 -52.6 -36.1 -0.4 466 30 B A H > S+ 0 0 6 -16,-0.3 4,-2.5 1,-0.2 5,-0.2 0.868 125.3 54.7 -52.4 -47.4 -55.8 -38.3 -0.6 467 31 B Q H > S+ 0 0 45 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.885 110.9 45.4 -59.4 -41.9 -54.2 -41.3 1.3 468 32 B T H > S+ 0 0 1 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.902 112.7 51.2 -65.8 -42.4 -53.2 -39.1 4.3 469 33 B Q H X S+ 0 0 19 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.868 107.8 52.8 -64.6 -35.4 -56.7 -37.5 4.3 470 34 B R H X S+ 0 0 57 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.897 110.2 48.4 -63.1 -40.2 -58.3 -41.0 4.3 471 35 B A H X S+ 0 0 10 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.892 107.8 54.7 -68.1 -39.7 -56.1 -41.8 7.4 472 36 B V H >< S+ 0 0 40 -4,-2.3 3,-0.5 1,-0.2 -2,-0.2 0.938 112.8 42.7 -55.5 -50.5 -57.2 -38.5 9.1 473 37 B E H 3< S+ 0 0 87 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.681 111.6 56.0 -73.4 -20.1 -60.9 -39.5 8.7 474 38 B N H 3< S+ 0 0 34 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.706 112.6 40.7 -83.6 -22.0 -60.2 -43.1 9.7 475 39 B F << + 0 0 7 -4,-1.4 2,-2.0 -3,-0.5 3,-0.4 -0.375 58.2 154.2-125.1 59.3 -58.7 -42.2 13.1 476 40 B P + 0 0 66 0, 0.0 781,-0.1 0, 0.0 -3,-0.1 -0.513 40.6 117.5 -83.7 78.4 -60.6 -39.3 14.8 477 41 B I S S+ 0 0 1 -2,-2.0 776,-0.3 59,-0.1 777,-0.1 0.851 81.8 1.2-109.0 -60.0 -59.4 -40.4 18.3 478 42 B S S S- 0 0 9 -3,-0.4 3,-0.1 2,-0.2 772,-0.1 0.671 75.5-134.5-106.1 -27.6 -57.2 -37.9 20.1 479 43 B G S S+ 0 0 75 -4,-0.3 2,-0.4 1,-0.2 54,-0.0 0.543 73.9 112.3 77.1 7.8 -57.1 -35.0 17.7 480 44 B R - 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0 0 2 -3,-1.0 3,-1.9 -4,-0.3 4,-0.1 -0.558 62.7-144.7 -79.7 133.2 -50.4 -15.0 60.8 1728 406 D P G > S+ 0 0 32 0, 0.0 3,-1.6 0, 0.0 4,-0.2 0.757 97.2 76.1 -59.3 -23.0 -50.5 -12.1 58.2 1729 407 D S G 3 S+ 0 0 31 1,-0.3 3,-0.4 -207,-0.1 -206,-0.1 0.693 90.1 55.4 -60.2 -23.6 -53.4 -14.1 56.6 1730 408 D I G < S+ 0 0 2 -3,-1.9 -1,-0.3 -6,-0.2 4,-0.0 0.312 81.2 86.1 -97.2 8.3 -55.7 -12.9 59.4 1731 409 D V X + 0 0 14 -3,-1.6 3,-2.1 1,-0.2 4,-0.4 0.692 66.8 86.0 -79.9 -19.1 -55.2 -9.1 59.0 1732 410 D T G > S+ 0 0 73 -3,-0.4 3,-2.1 1,-0.3 4,-0.3 0.885 81.7 57.5 -50.8 -47.6 -57.9 -8.9 56.2 1733 411 D P G 3 S+ 0 0 42 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.521 98.9 63.0 -67.3 1.5 -60.9 -8.4 58.8 1734 412 D L G X>>S+ 0 0 0 -3,-2.1 4,-2.4 1,-0.1 3,-1.9 0.620 79.6 87.7 -91.1 -17.8 -59.0 -5.2 60.0 1735 413 D N H <>5S+ 0 0 59 -3,-2.1 4,-1.9 -4,-0.4 -1,-0.1 0.846 82.4 54.0 -49.5 -47.8 -59.3 -3.5 56.6 1736 414 D S H 345S+ 0 0 102 -4,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.555 118.6 37.3 -69.9 -6.2 -62.8 -1.9 57.3 1737 415 D A H <45S+ 0 0 26 -3,-1.9 -2,-0.2 2,-0.1 -1,-0.2 0.783 136.3 10.2-109.8 -44.1 -61.3 -0.3 60.5 1738 416 D I H <5S- 0 0 35 -4,-2.4 4,-0.5 1,-0.1 -3,-0.2 0.502 104.9-108.1-117.6 -9.2 -57.7 0.7 59.7 1739 417 D G X< - 0 0 31 -4,-1.9 4,-2.0 -5,-0.5 5,-0.1 0.154 31.6 -87.0 90.2 150.9 -57.4 0.3 55.9 1740 418 D Y H > S+ 0 0 191 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.768 124.6 57.2 -66.3 -26.1 -55.5 -2.4 53.9 1741 419 D E H > S+ 0 0 73 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.964 111.4 40.3 -67.4 -52.8 -52.2 -0.3 53.9 1742 420 D E H > S+ 0 0 55 -4,-0.5 4,-2.0 1,-0.2 -2,-0.2 0.847 113.7 56.5 -63.0 -35.6 -52.1 -0.1 57.8 1743 421 D A H X S+ 0 0 1 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.887 107.5 47.6 -62.0 -41.2 -53.2 -3.8 57.9 1744 422 D A H X S+ 0 0 58 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.843 110.1 52.6 -68.2 -36.4 -50.2 -4.7 55.7 1745 423 D A H X S+ 0 0 31 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.859 108.9 50.1 -66.0 -38.1 -47.9 -2.6 58.0 1746 424 D V H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.926 111.2 49.1 -63.5 -47.8 -49.3 -4.6 61.0 1747 425 D A H X S+ 0 0 12 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.899 112.5 47.6 -59.0 -46.1 -48.6 -7.9 59.1 1748 426 D K H X S+ 0 0 62 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.908 114.9 44.7 -62.7 -47.9 -45.0 -6.9 58.3 1749 427 D Q H X S+ 0 0 43 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.868 109.4 56.0 -66.5 -40.4 -44.2 -5.7 61.9 1750 428 D A H X>S+ 0 0 1 -4,-2.5 5,-2.3 1,-0.2 4,-0.6 0.903 110.8 44.7 -58.5 -44.7 -45.8 -8.9 63.4 1751 429 D L H <5S+ 0 0 76 -4,-1.7 3,-0.3 3,-0.2 -1,-0.2 0.885 115.2 47.7 -64.5 -45.3 -43.5 -11.2 61.4 1752 430 D K H <5S+ 0 0 89 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.873 119.5 37.4 -65.1 -44.0 -40.4 -9.1 62.1 1753 431 D E H <5S- 0 0 94 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.436 106.7-125.5 -90.1 -0.9 -41.0 -8.8 65.9 1754 432 D R T <5 + 0 0 92 -4,-0.6 2,-0.2 -3,-0.3 -3,-0.2 0.890 64.8 136.5 54.4 47.7 -42.4 -12.5 66.1 1755 433 D K < - 0 0 74 -5,-2.3 -1,-0.2 -6,-0.2 -2,-0.1 -0.741 60.1 -93.8-117.7 165.6 -45.6 -11.2 67.7 1756 434 D T > - 0 0 32 -2,-0.2 4,-1.9 1,-0.1 -30,-0.3 -0.343 34.6-116.8 -72.1 160.0 -49.4 -11.9 67.4 1757 435 D I H > S+ 0 0 0 -32,-2.8 4,-2.3 2,-0.2 5,-0.2 0.917 117.7 55.3 -62.3 -41.4 -51.4 -9.6 65.1 1758 436 D R H > S+ 0 0 100 -33,-0.5 4,-1.9 1,-0.2 -1,-0.2 0.903 108.6 45.5 -56.3 -49.8 -53.4 -8.5 68.2 1759 437 D Q H > S+ 0 0 75 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.869 112.4 51.9 -64.6 -37.5 -50.2 -7.4 70.1 1760 438 D T H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.876 107.6 51.4 -67.0 -40.9 -48.9 -5.6 66.9 1761 439 D V H <>S+ 0 0 0 -4,-2.3 5,-2.0 2,-0.2 6,-0.3 0.928 115.4 43.3 -60.8 -45.8 -52.2 -3.6 66.6 1762 440 D I H ><5S+ 0 0 62 -4,-1.9 3,-2.0 1,-0.2 5,-0.3 0.945 113.1 51.0 -63.8 -52.3 -51.9 -2.6 70.3 1763 441 D D H 3<5S+ 0 0 71 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.762 106.7 55.4 -58.1 -30.1 -48.1 -1.8 70.0 1764 442 D R T 3<5S- 0 0 90 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.432 115.1-118.2 -84.9 0.7 -48.8 0.4 66.9 1765 443 D G T < 5S+ 0 0 61 -3,-2.0 -3,-0.2 -4,-0.1 -2,-0.1 0.785 70.1 137.9 67.9 34.1 -51.3 2.5 69.0 1766 444 D L < + 0 0 40 -5,-2.0 2,-0.5 2,-0.1 -4,-0.2 0.558 35.8 104.9 -86.6 -10.0 -54.3 1.6 66.8 1767 445 D I + 0 0 69 -6,-0.3 2,-0.2 -5,-0.3 5,-0.2 -0.624 55.5 91.9 -75.1 120.0 -56.7 1.1 69.8 1768 446 D G S S- 0 0 43 3,-2.2 3,-0.3 -2,-0.5 -2,-0.1 -0.839 92.1 -38.5-171.6-150.2 -58.9 4.2 70.0 1769 447 D D S S+ 0 0 119 -2,-0.2 3,-0.2 1,-0.2 -2,-0.1 0.841 132.8 50.2 -66.4 -36.7 -62.3 5.6 68.9 1770 448 D R S S+ 0 0 80 1,-0.3 2,-0.2 -4,-0.1 -1,-0.2 0.664 126.4 20.1 -76.0 -21.9 -62.0 4.0 65.4 1771 449 D L S S- 0 0 1 -3,-0.3 -3,-2.2 -5,-0.1 -1,-0.3 -0.799 70.9-162.1-156.3 108.3 -61.2 0.5 66.9 1772 450 D S > - 0 0 59 -2,-0.2 4,-2.0 -3,-0.2 5,-0.1 -0.347 35.2-109.5 -82.0 167.9 -61.9 -0.7 70.5 1773 451 D I H > S+ 0 0 49 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.799 121.2 49.9 -66.5 -34.1 -60.2 -3.8 72.3 1774 452 D E H > S+ 0 0 73 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.890 110.7 48.8 -71.3 -42.9 -63.5 -5.7 72.0 1775 453 D D H > S+ 0 0 54 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.859 111.1 51.6 -64.8 -38.4 -63.9 -4.9 68.3 1776 454 D L H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.918 110.3 47.3 -63.6 -48.0 -60.2 -6.0 67.7 1777 455 D D H < S+ 0 0 70 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.812 113.3 49.3 -65.7 -32.0 -60.8 -9.4 69.5 1778 456 D R H >< S+ 0 0 69 -4,-1.7 3,-1.1 2,-0.2 -2,-0.2 0.936 113.7 45.5 -70.9 -47.2 -64.0 -10.0 67.5 1779 457 D R H 3< S+ 0 0 55 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.830 117.8 43.7 -63.7 -36.9 -62.2 -9.1 64.1 1780 458 D L T 3< S+ 0 0 12 -4,-2.4 2,-1.2 -5,-0.1 -1,-0.2 0.177 74.6 134.0 -99.2 19.8 -59.2 -11.3 65.0 1781 459 D D <> - 0 0 70 -3,-1.1 4,-1.6 1,-0.2 -3,-0.1 -0.554 34.0-173.6 -71.1 96.4 -61.2 -14.3 66.4 1782 460 D V H > S+ 0 0 0 -2,-1.2 4,-1.3 2,-0.2 -1,-0.2 0.816 80.6 55.4 -66.2 -34.2 -59.2 -17.1 64.5 1783 461 D L H >>S+ 0 0 46 2,-0.2 5,-0.7 1,-0.2 4,-0.6 0.930 108.4 48.3 -65.2 -43.4 -61.7 -19.9 65.6 1784 462 D A H >45S+ 0 0 56 1,-0.2 3,-0.9 2,-0.2 -2,-0.2 0.861 107.6 57.0 -62.1 -36.8 -64.6 -17.9 64.1 1785 463 D M H 3<5S+ 0 0 17 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.801 100.2 56.8 -62.1 -33.4 -62.5 -17.5 60.9 1786 464 D A H 3<5S- 0 0 0 -4,-1.3 -1,-0.2 -3,-0.5 -2,-0.2 0.695 99.7-147.3 -70.6 -19.0 -62.2 -21.3 60.7 1787 465 D K T <<5 - 0 0 96 -3,-0.9 -3,-0.1 -4,-0.6 2,-0.1 0.901 20.6-166.1 51.4 51.9 -66.1 -21.3 60.6 1788 466 D A < 0 0 34 -5,-0.7 -1,-0.2 1,-0.1 -278,-0.0 -0.418 360.0 360.0 -69.2 141.5 -66.4 -24.6 62.5 1789 467 D E 0 0 128 -2,-0.1 -1,-0.1 -280,-0.0 -2,-0.0 0.558 360.0 360.0 -78.4 360.0 -69.9 -26.3 62.5