==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-MAR-06 2CIC . COMPND 2 MOLECULE: DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDE . SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI; . AUTHOR O.V.MOROZ,M.HARKIOLAKI,D.GONZALEZ-PACANOWSKA,K.S.WILSON . 223 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12075.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 162 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 2.2 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 7 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 120 53.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 0 0 1 0 1 1 0 0 1 1 1 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 135 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.6 7.0 39.5 12.7 2 2 A T > - 0 0 75 1,-0.1 4,-2.1 4,-0.0 5,-0.2 -0.330 360.0-107.1 -75.9 165.7 5.1 42.5 11.5 3 3 A N H > S+ 0 0 57 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.894 122.8 51.9 -65.2 -38.9 6.9 45.2 9.6 4 4 A I H > S+ 0 0 34 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.904 108.0 52.4 -61.5 -41.0 6.8 47.5 12.7 5 5 A E H > S+ 0 0 95 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.873 108.2 50.8 -63.7 -38.1 8.3 44.7 14.8 6 6 A I H X S+ 0 0 21 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.931 112.4 46.8 -59.6 -48.0 11.1 44.3 12.3 7 7 A L H X S+ 0 0 2 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.923 111.7 50.7 -61.7 -43.2 11.7 48.1 12.5 8 8 A E H X S+ 0 0 29 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.882 109.0 52.0 -59.2 -39.7 11.5 48.0 16.3 9 9 A N H X S+ 0 0 53 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.882 108.7 49.7 -68.5 -42.0 14.1 45.2 16.4 10 10 A M H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.929 110.1 50.8 -59.2 -43.5 16.5 47.2 14.2 11 11 A L H X S+ 0 0 2 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.905 110.5 50.1 -59.8 -43.9 16.2 50.2 16.4 12 12 A K H X S+ 0 0 96 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.927 112.2 46.6 -60.3 -45.6 16.9 48.0 19.5 13 13 A L H X S+ 0 0 20 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.865 112.7 49.9 -65.0 -40.6 20.0 46.5 17.8 14 14 A Q H X S+ 0 0 4 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.889 109.9 51.6 -64.4 -44.8 21.2 50.0 16.7 15 15 A Q H X S+ 0 0 30 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.942 112.4 45.5 -54.0 -49.5 20.7 51.3 20.3 16 16 A K H X S+ 0 0 79 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.916 113.3 48.8 -62.9 -45.0 22.7 48.5 21.7 17 17 A L H X S+ 0 0 6 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.912 113.0 47.7 -61.0 -42.6 25.5 48.8 19.2 18 18 A N H X S+ 0 0 6 -4,-2.6 4,-3.0 2,-0.2 5,-0.3 0.903 109.9 52.8 -70.2 -36.3 25.7 52.6 19.7 19 19 A D H X S+ 0 0 45 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.921 114.6 42.8 -60.8 -43.9 25.8 52.1 23.5 20 20 A E H < S+ 0 0 94 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.895 120.7 41.3 -70.8 -37.6 28.7 49.6 23.1 21 21 A T H < S+ 0 0 24 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.921 134.0 16.3 -75.6 -43.8 30.5 51.7 20.5 22 22 A N H < S- 0 0 19 -4,-3.0 10,-1.4 -5,-0.2 -3,-0.2 0.448 103.2-115.3-111.6 -7.3 30.0 55.2 22.1 23 23 A G >< - 0 0 22 -4,-1.8 3,-1.1 -5,-0.3 -1,-0.2 0.093 53.1 -44.2 72.8 162.3 28.9 54.6 25.7 24 24 A L T 3 S+ 0 0 134 1,-0.2 -5,-0.0 2,-0.1 0, 0.0 -0.264 124.5 27.3 -62.5 149.9 25.6 55.6 27.2 25 25 A N T > + 0 0 104 1,-0.1 3,-1.9 2,-0.0 5,-0.4 0.650 67.7 144.1 65.2 26.9 24.2 58.9 26.4 26 26 A W G X + 0 0 0 -3,-1.1 3,-2.3 1,-0.3 11,-0.1 0.745 59.0 80.8 -54.9 -23.1 25.9 59.1 23.0 27 27 A E G 3 S+ 0 0 22 1,-0.3 -1,-0.3 2,-0.1 -3,-0.1 0.690 79.8 66.8 -57.4 -22.1 22.6 60.9 22.0 28 28 A N G < S- 0 0 128 -3,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.528 123.1 -98.4 -84.2 -5.1 24.0 64.0 23.6 29 29 A G S < S+ 0 0 13 -3,-2.3 8,-3.0 1,-0.2 2,-0.4 0.402 88.0 81.3 118.6 -5.5 26.7 64.2 20.9 30 30 A Y B -A 36 0A 137 -5,-0.4 6,-0.2 6,-0.2 -2,-0.2 -0.988 63.3-129.7-134.5 142.5 30.0 62.8 22.2 31 31 A T > - 0 0 17 4,-2.3 3,-1.8 -2,-0.4 -8,-0.2 -0.433 40.4-102.2 -74.1 168.6 31.5 59.3 22.7 32 32 A K T 3 S+ 0 0 178 -10,-1.4 -9,-0.1 1,-0.3 -1,-0.1 0.817 125.2 56.5 -60.2 -33.9 33.0 58.4 26.1 33 33 A E T 3 S- 0 0 108 -11,-0.1 -1,-0.3 2,-0.1 -10,-0.1 0.451 124.6-104.9 -80.2 0.5 36.4 59.0 24.6 34 34 A G < + 0 0 47 -3,-1.8 2,-0.4 1,-0.3 -2,-0.1 0.710 68.4 147.4 85.0 25.8 35.4 62.5 23.7 35 35 A K - 0 0 150 -13,-0.1 -4,-2.3 1,-0.0 -1,-0.3 -0.801 49.9-117.9 -90.8 136.7 34.8 62.2 19.9 36 36 A L B -A 30 0A 103 -2,-0.4 2,-0.5 -6,-0.2 -6,-0.2 -0.450 24.3-142.1 -73.8 136.3 32.2 64.4 18.4 37 37 A I + 0 0 21 -8,-3.0 2,-0.5 -2,-0.2 3,-0.1 -0.869 23.1 172.9-103.4 124.1 29.3 62.5 16.8 38 38 A S > - 0 0 22 -2,-0.5 4,-2.1 1,-0.1 5,-0.1 -0.869 9.5-177.9-129.2 100.1 27.7 63.8 13.6 39 39 A W H > S+ 0 0 14 -2,-0.5 4,-2.7 2,-0.2 5,-0.1 0.848 85.7 62.1 -65.5 -30.4 25.2 61.3 12.1 40 40 A R H > S+ 0 0 50 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.958 107.7 43.2 -55.8 -53.1 24.7 63.8 9.2 41 41 A R H > S+ 0 0 124 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.907 110.6 54.8 -59.6 -42.2 28.4 63.4 8.3 42 42 A C H X S+ 0 0 37 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.943 111.8 47.1 -58.1 -41.0 28.3 59.5 8.8 43 43 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.970 114.4 41.4 -67.6 -57.8 25.4 59.5 6.4 44 44 A Y H X S+ 0 0 55 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.864 116.1 52.0 -64.2 -31.0 26.8 61.6 3.6 45 45 A M H X S+ 0 0 102 -4,-2.6 4,-2.0 -5,-0.3 -1,-0.2 0.901 110.4 47.1 -67.6 -41.3 30.2 60.0 3.9 46 46 A E H X S+ 0 0 33 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.864 108.0 57.0 -68.9 -35.5 28.7 56.5 3.7 47 47 A C H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.883 105.6 51.1 -56.6 -42.2 26.7 57.8 0.6 48 48 A A H X S+ 0 0 37 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.926 108.3 51.5 -63.0 -39.8 30.1 58.7 -1.0 49 49 A E H < S+ 0 0 95 -4,-2.0 4,-0.2 1,-0.2 -2,-0.2 0.907 109.2 50.1 -60.7 -43.3 31.3 55.2 -0.2 50 50 A L H >< S+ 0 0 0 -4,-2.3 3,-2.3 1,-0.2 4,-0.3 0.923 105.8 56.9 -60.4 -44.9 28.1 53.8 -1.9 51 51 A I H >< S+ 0 0 30 -4,-2.6 3,-2.1 1,-0.3 5,-0.4 0.915 97.6 63.3 -56.1 -40.6 28.8 56.0 -5.0 52 52 A D T 3< S+ 0 0 89 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.605 85.6 72.9 -62.1 -9.5 32.2 54.4 -5.3 53 53 A S T < S+ 0 0 33 -3,-2.3 14,-0.5 -4,-0.2 -1,-0.3 0.651 96.3 65.9 -73.7 -12.8 30.6 51.0 -6.0 54 54 A F S < S- 0 0 9 -3,-2.1 2,-2.2 -4,-0.3 3,-0.4 -0.724 95.6-108.0-112.2 160.3 29.7 52.4 -9.4 55 55 A T + 0 0 29 9,-0.3 -3,-0.1 -2,-0.2 -2,-0.1 -0.357 66.3 136.8 -81.1 60.1 31.7 53.5 -12.5 56 56 A W + 0 0 90 -2,-2.2 2,-0.5 -5,-0.4 -1,-0.2 0.792 39.6 94.6 -79.2 -27.7 31.0 57.1 -11.8 57 57 A K > - 0 0 68 -3,-0.4 3,-0.7 1,-0.2 0, 0.0 -0.544 59.9-161.1 -71.4 121.2 34.5 58.3 -12.6 58 58 A H T 3 S+ 0 0 159 -2,-0.5 -1,-0.2 1,-0.2 4,-0.1 0.520 88.0 42.7 -75.5 -9.2 34.6 59.3 -16.2 59 59 A W T 3 S+ 0 0 148 1,-0.1 2,-0.4 2,-0.1 -1,-0.2 0.290 105.6 62.2-119.4 1.8 38.5 59.0 -16.3 60 60 A K S < S- 0 0 118 -3,-0.7 -3,-0.1 1,-0.1 -1,-0.1 -0.986 114.1 -23.6-144.4 127.0 39.3 55.8 -14.4 61 61 A N S S- 0 0 110 -2,-0.4 -4,-0.1 1,-0.2 -1,-0.1 0.881 70.2-179.2 40.6 59.7 38.5 52.1 -15.0 62 62 A I + 0 0 115 1,-0.2 2,-0.6 -4,-0.1 -1,-0.2 0.547 62.4 59.3 -77.7 -11.6 35.5 53.2 -17.0 63 63 A S + 0 0 107 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.934 67.7 126.4-116.6 101.1 34.3 49.7 -17.8 64 64 A S - 0 0 61 -2,-0.6 -9,-0.3 -9,-0.0 2,-0.2 -0.941 51.1-129.5-150.0 138.8 33.5 47.8 -14.6 65 65 A L - 0 0 141 -2,-0.3 2,-0.2 1,-0.1 -2,-0.0 -0.566 34.6-100.0 -86.3 154.8 30.3 46.0 -13.8 66 66 A T - 0 0 16 -2,-0.2 2,-1.0 1,-0.1 -12,-0.1 -0.475 17.1-140.6 -77.1 139.1 28.6 46.7 -10.4 67 67 A N > - 0 0 70 -14,-0.5 4,-1.6 -2,-0.2 3,-0.3 -0.842 19.2-172.5 -94.6 99.9 28.9 44.3 -7.5 68 68 A W H > S+ 0 0 37 -2,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.712 80.6 61.6 -71.6 -21.9 25.4 44.5 -6.2 69 69 A E H > S+ 0 0 120 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.911 105.9 47.3 -68.0 -39.6 26.2 42.5 -3.1 70 70 A N H > S+ 0 0 56 -3,-0.3 4,-2.1 1,-0.2 -2,-0.2 0.882 110.3 53.1 -63.6 -42.8 28.7 45.3 -2.1 71 71 A V H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.914 105.1 55.3 -59.3 -40.5 25.9 47.8 -2.9 72 72 A R H X S+ 0 0 65 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.938 107.5 48.0 -62.9 -44.2 23.6 46.0 -0.5 73 73 A I H X S+ 0 0 15 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.907 110.6 52.6 -63.6 -38.5 26.0 46.2 2.4 74 74 A E H X S+ 0 0 30 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.912 106.5 51.7 -62.7 -41.3 26.5 49.9 1.7 75 75 A I H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.880 111.0 50.0 -61.4 -36.3 22.8 50.5 1.8 76 76 A V H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.855 106.8 53.8 -67.0 -40.9 22.8 48.7 5.1 77 77 A D H X S+ 0 0 13 -4,-2.6 4,-1.6 2,-0.2 -2,-0.2 0.930 108.8 49.3 -57.8 -48.1 25.6 50.9 6.4 78 78 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.931 107.6 55.7 -57.7 -41.7 23.6 54.0 5.6 79 79 A W H X S+ 0 0 1 -4,-1.7 4,-3.0 1,-0.2 5,-0.3 0.900 101.2 56.6 -61.8 -41.7 20.6 52.4 7.4 80 80 A H H X S+ 0 0 6 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.920 111.7 44.1 -52.2 -44.3 22.7 52.0 10.6 81 81 A F H X S+ 0 0 50 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.861 111.9 51.1 -74.0 -33.1 23.4 55.8 10.5 82 82 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.938 110.2 50.0 -68.4 -42.3 19.8 56.7 9.6 83 83 A L H X S+ 0 0 2 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.916 110.5 51.7 -55.4 -45.2 18.6 54.6 12.6 84 84 A S H X S+ 0 0 0 -4,-1.9 4,-2.7 -5,-0.3 -1,-0.2 0.919 108.2 50.6 -60.1 -45.2 21.1 56.4 14.8 85 85 A L H X S+ 0 0 10 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.906 110.5 49.0 -58.2 -44.6 19.9 59.8 13.6 86 86 A L H X S+ 0 0 13 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.922 111.2 49.7 -61.0 -46.2 16.3 58.8 14.4 87 87 A L H < S+ 0 0 6 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.915 112.7 46.9 -59.4 -44.9 17.3 57.6 17.9 88 88 A E H < S+ 0 0 55 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.897 109.0 52.8 -62.2 -42.9 19.2 60.8 18.6 89 89 A E H < 0 0 133 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.850 360.0 360.0 -64.1 -38.0 16.2 63.0 17.3 90 90 A Y < 0 0 152 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.1 -0.628 360.0 360.0 92.9 360.0 14.5 60.9 19.7 91 ! 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 92 97 A D > 0 0 146 0, 0.0 4,-1.7 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 81.8 10.1 54.4 22.6 93 98 A F H > + 0 0 55 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.863 360.0 59.3 -65.5 -34.9 11.3 52.3 19.8 94 99 A K H > S+ 0 0 116 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.924 103.9 51.8 -60.9 -39.4 7.6 51.4 18.9 95 100 A A H > S+ 0 0 43 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.927 112.6 43.7 -61.6 -46.0 6.8 55.1 18.4 96 101 A I H X S+ 0 0 23 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.920 113.1 51.8 -67.4 -45.7 9.7 55.6 16.1 97 102 A A H X S+ 0 0 0 -4,-3.0 4,-3.2 1,-0.2 5,-0.2 0.931 107.7 53.1 -56.1 -46.0 9.0 52.4 14.2 98 103 A T H X S+ 0 0 58 -4,-2.9 4,-1.1 -5,-0.2 -1,-0.2 0.914 109.1 49.3 -55.7 -40.0 5.4 53.5 13.7 99 104 A E H < S+ 0 0 141 -4,-1.7 4,-0.3 2,-0.2 -1,-0.2 0.891 111.6 47.8 -66.4 -42.4 6.6 56.8 12.2 100 105 A V H >< S+ 0 0 3 -4,-2.1 3,-2.0 1,-0.2 -2,-0.2 0.951 108.9 54.7 -62.7 -47.2 8.9 55.0 9.8 101 106 A N H 3< S+ 0 0 37 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.761 101.7 60.2 -56.8 -27.9 6.2 52.6 8.8 102 107 A A T 3< S+ 0 0 69 -4,-1.1 2,-0.3 -5,-0.2 -1,-0.3 0.495 73.6 110.8 -82.5 -6.9 3.9 55.6 7.9 103 108 A V S X> S- 0 0 21 -3,-2.0 3,-1.5 -4,-0.3 4,-0.6 -0.595 74.7-130.0 -68.4 129.8 6.3 56.9 5.3 104 109 A S H >> S+ 0 0 106 -2,-0.3 3,-0.8 1,-0.3 4,-0.6 0.842 102.6 50.5 -58.3 -42.9 4.4 56.3 2.0 105 110 A V H 3> S+ 0 0 24 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.688 92.2 80.2 -66.5 -18.3 7.2 54.6 -0.0 106 111 A F H <> S+ 0 0 0 -3,-1.5 4,-0.5 1,-0.2 -1,-0.2 0.894 87.8 54.9 -60.7 -37.6 7.8 52.2 2.9 107 112 A Q H X< S+ 0 0 94 -3,-0.8 3,-1.1 -4,-0.6 4,-0.3 0.908 107.8 49.5 -58.8 -41.2 4.8 50.1 1.8 108 113 A D H >< S+ 0 0 78 -4,-0.6 3,-1.0 1,-0.2 -1,-0.2 0.825 104.9 60.7 -64.6 -33.0 6.5 49.8 -1.7 109 114 A F H 3< S+ 0 0 1 -4,-1.8 51,-2.0 1,-0.2 -1,-0.2 0.624 96.4 59.5 -69.3 -13.9 9.7 48.8 0.1 110 115 A C T << S+ 0 0 39 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.597 90.4 91.4 -97.0 -3.3 8.1 45.8 1.6 111 116 A K S < S- 0 0 127 -3,-1.0 49,-0.2 -4,-0.3 -3,-0.0 -0.073 95.3 -59.6 -78.5 177.0 7.2 44.3 -1.7 112 117 A E - 0 0 156 1,-0.1 -1,-0.2 47,-0.1 46,-0.1 -0.295 67.1-106.4 -59.6 145.0 9.2 41.8 -3.8 113 118 A E - 0 0 52 44,-0.1 2,-0.2 -3,-0.1 46,-0.1 -0.327 22.1-125.2 -82.7 161.1 12.6 43.2 -4.8 114 119 A E - 0 0 103 40,-0.4 -1,-0.1 44,-0.3 0, 0.0 -0.594 13.4-132.0-100.1 155.8 13.9 44.5 -8.1 115 120 A Y - 0 0 157 -2,-0.2 42,-0.1 43,-0.0 41,-0.1 -0.912 28.3-154.9-114.5 100.0 16.9 43.3 -10.0 116 121 A P - 0 0 22 0, 0.0 2,-0.3 0, 0.0 -48,-0.1 -0.333 10.5-168.4 -77.8 161.4 18.9 46.3 -11.0 117 122 A N > - 0 0 95 -2,-0.0 3,-2.2 -49,-0.0 4,-0.3 -0.816 44.8 -81.8-134.4-175.9 21.3 46.4 -13.9 118 123 A E G > S+ 0 0 63 1,-0.3 3,-1.0 -2,-0.3 4,-0.3 0.722 120.6 69.5 -63.7 -23.9 23.9 48.7 -15.3 119 124 A G G 3 S+ 0 0 65 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.582 94.8 57.6 -58.8 -21.0 21.2 50.8 -17.0 120 125 A D G <> S+ 0 0 65 -3,-2.2 4,-2.2 1,-0.1 -1,-0.2 0.470 78.1 94.1 -96.3 -8.0 20.1 52.0 -13.5 121 126 A I H <> S+ 0 0 6 -3,-1.0 4,-2.8 -4,-0.3 5,-0.2 0.883 82.8 47.0 -61.7 -48.7 23.4 53.5 -12.3 122 127 A Y H > S+ 0 0 157 -4,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.926 114.2 49.6 -68.4 -31.0 22.9 57.2 -13.2 123 128 A G H > S+ 0 0 38 -4,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.903 112.8 48.2 -62.4 -44.7 19.4 57.2 -11.7 124 129 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.934 110.2 51.5 -59.1 -51.1 20.8 55.6 -8.5 125 130 A L H X S+ 0 0 20 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.879 107.4 52.8 -56.8 -39.2 23.6 58.1 -8.4 126 131 A N H X S+ 0 0 82 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.911 109.4 49.2 -64.0 -42.5 21.1 61.0 -8.7 127 132 A D H X S+ 0 0 13 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.911 110.6 49.7 -64.0 -39.6 19.2 59.6 -5.7 128 133 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.919 108.5 54.5 -64.3 -38.7 22.3 59.2 -3.6 129 134 A E H X S+ 0 0 123 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.910 103.5 54.9 -64.5 -40.9 23.2 62.8 -4.5 130 135 A L H X S+ 0 0 82 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.890 110.2 46.6 -53.3 -43.1 19.8 63.9 -3.2 131 136 A I H X S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 5,-0.3 0.923 110.8 51.1 -67.8 -42.8 20.6 62.3 0.2 132 137 A I H X S+ 0 0 48 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.926 112.8 48.1 -60.7 -45.1 24.1 63.8 0.3 133 138 A H H X S+ 0 0 149 -4,-2.6 4,-0.5 -5,-0.2 -1,-0.2 0.944 113.6 45.5 -62.7 -46.8 22.5 67.2 -0.4 134 139 A K H >< S+ 0 0 43 -4,-2.3 3,-1.1 1,-0.2 6,-0.2 0.943 116.6 43.5 -62.4 -50.4 19.8 66.9 2.3 135 140 A C H 3< S+ 0 0 0 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.679 107.4 59.1 -75.2 -19.1 22.1 65.5 5.0 136 141 A S H 3< S+ 0 0 53 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.528 104.7 63.4 -84.1 -7.5 24.9 68.0 4.4 137 142 A G S << S- 0 0 26 -3,-1.1 2,-0.3 -4,-0.5 3,-0.2 -0.352 86.6-108.2-101.9-170.9 22.5 70.8 5.1 138 143 A F S S+ 0 0 175 1,-0.1 -2,-0.1 -2,-0.1 -3,-0.0 -0.923 82.8 21.0-124.2 144.0 20.6 71.7 8.2 139 144 A G S S+ 0 0 85 -2,-0.3 -1,-0.1 1,-0.2 -5,-0.0 0.707 76.1 157.5 80.3 19.7 16.9 71.5 9.3 140 145 A F - 0 0 44 -6,-0.2 2,-0.5 -3,-0.2 -1,-0.2 -0.241 46.8-100.9 -74.8 166.2 15.8 68.9 6.9 141 146 A N > - 0 0 86 1,-0.1 4,-2.2 2,-0.0 3,-0.2 -0.810 17.1-148.2 -96.0 128.1 12.8 66.7 7.4 142 147 A L H > S+ 0 0 38 -2,-0.5 4,-2.6 1,-0.2 5,-0.2 0.858 99.2 55.3 -64.2 -34.0 13.4 63.1 8.7 143 148 A G H > S+ 0 0 29 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.901 107.1 48.3 -66.4 -41.9 10.4 61.8 6.8 144 149 A E H > S+ 0 0 111 2,-0.2 4,-2.3 -3,-0.2 5,-0.2 0.889 110.9 52.8 -63.2 -44.4 11.7 63.2 3.5 145 150 A L H X S+ 0 0 2 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.957 110.0 47.4 -53.4 -49.2 15.1 61.6 4.3 146 151 A L H X S+ 0 0 7 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.926 110.4 52.1 -62.1 -47.0 13.4 58.3 4.9 147 152 A S H X S+ 0 0 37 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.938 111.8 45.6 -51.2 -51.2 11.4 58.5 1.7 148 153 A T H X S+ 0 0 30 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.902 112.4 52.7 -63.0 -42.5 14.4 59.2 -0.5 149 154 A Y H X S+ 0 0 0 -4,-2.7 4,-2.9 -5,-0.2 -1,-0.2 0.934 109.6 46.2 -60.2 -48.6 16.3 56.5 1.2 150 155 A F H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.900 110.5 54.2 -64.5 -38.5 13.7 53.8 0.6 151 156 A T H X S+ 0 0 42 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.936 112.1 45.3 -56.6 -48.7 13.4 54.9 -3.0 152 157 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.924 111.2 52.1 -57.5 -47.5 17.1 54.5 -3.4 153 158 A A H <>S+ 0 0 0 -4,-2.9 5,-2.4 1,-0.2 4,-0.3 0.922 109.5 49.7 -60.5 -41.4 17.1 51.1 -1.6 154 159 A I H ><5S+ 0 0 26 -4,-2.6 3,-1.8 1,-0.2 -40,-0.4 0.950 109.3 51.6 -62.0 -44.7 14.3 49.9 -3.9 155 160 A K H 3<5S+ 0 0 68 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.850 108.3 53.4 -58.8 -37.4 16.4 51.0 -7.0 156 161 A C T 3<5S- 0 0 1 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.385 124.9-101.3 -84.0 1.8 19.4 49.1 -5.6 157 162 A G T < 5S+ 0 0 0 -3,-1.8 2,-0.3 1,-0.3 -3,-0.2 0.677 77.5 127.2 90.2 21.2 17.4 45.9 -5.3 158 163 A L < + 0 0 3 -5,-2.4 -1,-0.3 -6,-0.2 2,-0.3 -0.697 29.5 179.2-100.9 160.0 16.6 45.7 -1.6 159 164 A N > - 0 0 10 -2,-0.3 4,-2.6 -46,-0.1 5,-0.2 -0.822 51.9 -83.3-139.0-177.8 13.3 45.3 0.2 160 165 A L H > S+ 0 0 4 -51,-2.0 4,-2.7 -2,-0.3 5,-0.2 0.891 126.4 52.6 -59.1 -41.5 12.6 45.1 4.0 161 166 A E H > S+ 0 0 154 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.908 113.3 43.1 -58.7 -46.9 13.5 41.3 4.2 162 167 A I H > S+ 0 0 24 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.914 114.0 51.3 -67.1 -43.1 16.9 41.8 2.5 163 168 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.918 111.7 47.8 -60.1 -45.9 17.6 44.9 4.5 164 169 A Y H X S+ 0 0 35 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.949 112.4 46.5 -66.5 -46.9 16.8 43.2 7.8 165 170 A K H X S+ 0 0 93 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.916 117.8 42.3 -58.9 -47.4 18.9 40.1 7.2 166 171 A T H X S+ 0 0 16 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.858 112.6 54.8 -71.4 -36.2 21.9 42.0 6.0 167 172 A Y H X S+ 0 0 0 -4,-2.6 4,-2.9 -5,-0.3 5,-0.2 0.926 104.6 53.1 -60.4 -50.0 21.5 44.6 8.7 168 173 A I H X S+ 0 0 38 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.952 112.2 46.9 -52.6 -47.2 21.6 41.9 11.4 169 174 A G H X S+ 0 0 0 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.911 113.3 44.9 -62.9 -46.1 24.8 40.6 10.0 170 175 A K H X S+ 0 0 3 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.886 108.0 59.3 -69.0 -33.9 26.6 43.9 9.6 171 176 A N H X S+ 0 0 0 -4,-2.9 4,-2.3 -5,-0.2 5,-0.2 0.946 105.8 49.9 -58.1 -45.9 25.5 44.9 13.1 172 177 A V H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.917 110.8 48.3 -54.3 -50.7 27.3 41.7 14.4 173 178 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.887 109.5 53.1 -59.9 -38.8 30.5 42.7 12.5 174 179 A N H X S+ 0 0 31 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.936 111.2 45.5 -63.4 -41.6 30.2 46.3 13.9 175 180 A I H X S+ 0 0 6 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.918 111.8 54.2 -63.4 -45.7 30.0 44.9 17.5 176 181 A F H X S+ 0 0 0 -4,-2.9 4,-0.6 1,-0.2 3,-0.3 0.943 106.8 49.8 -54.8 -48.5 32.9 42.5 16.7 177 182 A R H ><>S+ 0 0 14 -4,-2.7 5,-1.5 1,-0.2 3,-1.4 0.930 108.5 52.8 -57.0 -47.5 35.2 45.4 15.5 178 183 A Q H ><5S+ 0 0 38 -4,-1.8 3,-0.6 1,-0.3 -1,-0.2 0.826 109.4 49.5 -59.9 -30.7 34.4 47.4 18.7 179 184 A N H 3<5S+ 0 0 91 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.497 111.2 52.4 -83.1 -5.4 35.5 44.4 20.8 180 185 A N T <<5S- 0 0 40 -3,-1.4 -1,-0.2 -4,-0.6 8,-0.2 -0.044 125.4 -79.3-131.9 30.1 38.7 44.0 18.9 181 186 A G T <>>S+ 0 0 14 -3,-0.6 6,-1.8 5,-0.1 5,-1.1 0.761 75.1 141.6 88.8 27.1 40.5 47.3 18.8 182 187 A Y T 4 S-B 194 0B 1 3,-2.9 3,-1.7 -2,-0.5 33,-0.1 -0.919 74.3 -31.1-114.2 103.8 42.1 38.6 7.2 192 197 A N T 3 S- 0 0 110 -2,-0.6 -1,-0.2 1,-0.3 3,-0.1 0.963 127.6 -45.4 46.9 53.7 44.4 36.5 4.9 193 198 A G T 3 S+ 0 0 72 1,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.317 119.4 105.6 79.7 -5.8 43.6 38.7 2.0 194 199 A K E < S-B 191 0B 84 -3,-1.7 -3,-2.9 2,-0.0 -1,-0.1 -0.924 70.3-124.1-109.4 129.6 39.8 38.9 2.5 195 200 A E E >> -B 190 0B 112 -2,-0.5 4,-1.9 -5,-0.2 3,-1.1 -0.386 26.0-115.2 -65.6 146.1 38.2 42.1 3.9 196 201 A D H 3> S+ 0 0 1 -7,-2.6 4,-2.7 1,-0.3 5,-0.2 0.874 116.1 58.7 -51.3 -37.9 36.2 41.6 7.0 197 202 A N H 3> S+ 0 0 24 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.862 106.4 48.1 -60.9 -34.2 33.0 42.7 5.1 198 203 A E H <> S+ 0 0 66 -3,-1.1 4,-2.3 2,-0.2 -1,-0.2 0.852 107.8 53.3 -76.2 -36.0 33.6 39.9 2.6 199 204 A V H X S+ 0 0 4 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.950 112.5 47.7 -57.9 -47.3 34.1 37.3 5.4 200 205 A L H X S+ 0 0 1 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.943 107.2 53.9 -54.8 -51.2 30.8 38.5 6.7 201 206 A A H < S+ 0 0 32 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.888 109.9 49.7 -53.7 -43.3 29.1 38.3 3.2 202 207 A Q H >< S+ 0 0 107 -4,-2.3 3,-1.4 1,-0.2 -1,-0.2 0.918 110.0 49.3 -60.1 -46.5 30.2 34.7 3.0 203 208 A I H >< S+ 0 0 13 -4,-2.2 3,-2.0 1,-0.3 -2,-0.2 0.875 102.3 62.8 -59.8 -39.8 28.8 33.9 6.4 204 209 A L G >< S+ 0 0 20 -4,-2.8 3,-0.5 1,-0.3 -1,-0.3 0.473 83.8 78.8 -68.6 -5.2 25.5 35.5 5.5 205 210 A E G < S+ 0 0 166 -3,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.606 91.8 55.0 -70.4 -14.8 25.1 32.9 2.8 206 211 A Q G < S- 0 0 93 -3,-2.0 -1,-0.2 -4,-0.1 -2,-0.1 -0.116 102.7-112.7-126.6 45.7 24.0 30.4 5.6 207 212 A E < + 0 0 191 -3,-0.5 2,-0.2 1,-0.1 -3,-0.1 0.749 54.1 163.7 49.6 54.2 21.0 31.7 7.7 208 213 A L - 0 0 48 -5,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.594 34.2-116.3-110.0 158.2 22.5 32.2 11.1 209 214 A D > - 0 0 92 -2,-0.2 4,-2.8 1,-0.1 3,-0.3 -0.424 40.1 -94.1 -85.2 167.1 21.6 34.1 14.3 210 215 A F H > S+ 0 0 39 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.905 122.2 44.8 -44.8 -55.0 23.5 36.9 15.9 211 216 A D H > S+ 0 0 107 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.825 112.2 50.3 -69.4 -33.4 25.6 34.9 18.2 212 217 A T H > S+ 0 0 55 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.905 109.2 52.0 -72.8 -38.4 26.5 32.2 15.7 213 218 A I H X S+ 0 0 2 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.937 108.6 51.9 -57.9 -46.3 27.6 34.9 13.2 214 219 A Y H X S+ 0 0 42 -4,-2.3 4,-2.6 -5,-0.3 -1,-0.2 0.925 108.2 50.9 -57.2 -45.3 29.8 36.4 15.9 215 220 A K H X S+ 0 0 153 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.891 109.7 50.0 -59.5 -39.8 31.5 33.0 16.7 216 221 A K H X S+ 0 0 52 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.892 111.7 48.8 -69.7 -40.5 32.2 32.4 12.9 217 222 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 -2,-0.2 0.932 109.6 51.4 -62.9 -46.3 33.8 35.9 12.7 218 223 A E H X S+ 0 0 61 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.928 110.0 51.0 -56.9 -43.8 35.9 35.3 15.9 219 224 A E H < S+ 0 0 118 -4,-2.3 4,-0.4 2,-0.2 -1,-0.2 0.878 112.8 43.6 -63.2 -41.6 37.1 32.0 14.3 220 225 A C H >< S+ 0 0 29 -4,-2.1 3,-1.5 1,-0.2 4,-0.3 0.924 111.5 55.2 -70.7 -40.7 38.2 33.6 11.0 221 226 A Y H >< S+ 0 0 40 -4,-3.1 3,-1.9 1,-0.3 -2,-0.2 0.844 96.5 63.7 -61.0 -36.9 39.8 36.6 12.8 222 227 A K T 3< S+ 0 0 149 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.697 98.7 57.6 -60.3 -18.9 42.0 34.3 14.9 223 228 A K T < 0 0 137 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.532 360.0 360.0 -88.0 -7.8 43.7 33.2 11.6 224 229 A A < 0 0 70 -3,-1.9 -33,-0.1 -4,-0.3 -3,-0.0 -0.197 360.0 360.0 -76.3 360.0 44.7 36.8 10.8