==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 12-FEB-10 3LSQ . COMPND 2 MOLECULE: SERYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR E.T.LARSON,E.A.MERRITT,MEDICAL STRUCTURAL GENOMICS OF . 889 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39399.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 662 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 146 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 2 0.2 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 . 47 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 317 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.1 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 4 0 5 6 2 0 0 0 2 2 0 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 4 RESIDUES PER ALPHA HELIX . 0 2 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 8 7 0 4 0 0 2 2 2 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 4 0 0 1 0 0 0 2 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 0 A M 0 0 65 0, 0.0 2,-0.7 0, 0.0 210,-0.1 0.000 360.0 360.0 360.0 114.9 32.6 30.1 96.7 2 1 A M + 0 0 5 211,-0.9 2,-0.3 208,-0.3 213,-0.2 -0.764 360.0 148.0 -86.3 115.8 30.4 27.3 95.4 3 2 A V - 0 0 12 -2,-0.7 104,-0.1 358,-0.2 3,-0.1 -0.887 48.1 -69.8-140.6 169.4 32.3 25.1 92.8 4 3 A L - 0 0 7 105,-0.5 2,-0.3 102,-0.4 357,-0.1 -0.177 60.8 -86.9 -61.2 152.8 32.6 21.5 91.6 5 4 A D > - 0 0 15 1,-0.1 3,-1.1 2,-0.0 4,-0.4 -0.446 28.0-145.7 -66.6 123.4 34.0 18.6 93.7 6 5 A I G >> S+ 0 0 21 -2,-0.3 3,-1.1 1,-0.2 4,-0.6 0.744 88.3 76.3 -61.0 -26.9 37.8 18.2 93.5 7 6 A Q G >4 S+ 0 0 46 1,-0.3 3,-0.9 2,-0.2 -1,-0.2 0.812 88.5 56.6 -58.1 -35.0 37.7 14.4 93.8 8 7 A L G X4 S+ 0 0 58 -3,-1.1 3,-0.7 1,-0.2 -1,-0.3 0.785 101.8 57.6 -70.4 -26.3 36.5 13.9 90.2 9 8 A F G <4 S+ 0 0 3 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.702 88.2 79.3 -71.7 -21.9 39.5 15.7 88.9 10 9 A R G << S+ 0 0 102 -3,-0.9 2,-0.3 -4,-0.6 -1,-0.2 0.308 90.9 47.8 -84.9 9.2 42.0 13.4 90.6 11 10 A D S <> S- 0 0 80 -3,-0.7 4,-2.6 1,-0.1 3,-0.3 -0.991 83.3-117.5-140.5 158.0 41.8 10.5 88.1 12 11 A E H > S+ 0 0 146 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.826 110.6 53.3 -59.5 -40.0 42.0 10.3 84.3 13 12 A T H > S+ 0 0 99 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.906 113.9 41.8 -64.7 -41.8 38.5 9.0 83.8 14 13 A G H > S+ 0 0 3 -3,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.870 112.0 54.4 -73.1 -38.1 36.8 11.7 85.8 15 14 A A H X S+ 0 0 2 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.892 109.5 49.0 -62.4 -39.5 39.1 14.4 84.3 16 15 A N H X S+ 0 0 77 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.848 108.7 53.0 -66.3 -36.9 37.9 13.2 80.8 17 16 A I H X S+ 0 0 70 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.931 111.7 46.3 -61.8 -43.9 34.3 13.3 82.0 18 17 A I H X S+ 0 0 1 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.897 111.4 50.7 -68.2 -40.7 34.8 16.9 83.1 19 18 A R H X S+ 0 0 46 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.893 111.9 48.1 -64.0 -42.3 36.6 18.0 79.9 20 19 A E H X S+ 0 0 99 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.912 111.7 49.0 -62.5 -46.4 33.8 16.5 77.8 21 20 A S H X S+ 0 0 5 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.907 109.9 53.4 -59.9 -41.9 31.1 18.2 79.9 22 21 A Q H ><>S+ 0 0 1 -4,-2.6 5,-3.3 2,-0.2 3,-0.6 0.933 109.6 46.7 -56.5 -49.9 33.1 21.5 79.5 23 22 A R H ><5S+ 0 0 139 -4,-2.1 3,-1.6 1,-0.2 -1,-0.2 0.896 110.9 52.2 -62.7 -39.6 33.2 21.2 75.7 24 23 A R H 3<5S+ 0 0 104 -4,-2.3 -1,-0.2 1,-0.3 96,-0.2 0.702 110.2 48.9 -72.4 -18.7 29.4 20.4 75.6 25 24 A R T <<5S- 0 0 16 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.373 118.4-114.4 -91.8 -1.8 28.7 23.4 77.7 26 25 A F T < 5S+ 0 0 95 -3,-1.6 -3,-0.2 1,-0.2 2,-0.2 0.842 76.0 129.9 65.7 36.8 30.9 25.5 75.3 27 26 A A < - 0 0 37 -5,-3.3 -1,-0.2 -6,-0.2 82,-0.1 -0.527 69.3 -78.4-111.3 177.9 33.3 26.1 78.2 28 27 A D > - 0 0 83 80,-0.3 3,-0.5 -2,-0.2 4,-0.2 -0.704 33.4-176.2 -83.1 112.8 37.1 25.7 78.4 29 28 A P T > S+ 0 0 23 0, 0.0 3,-2.5 0, 0.0 4,-0.5 0.859 80.5 72.9 -72.5 -31.5 38.2 22.0 78.8 30 29 A D T 3> S+ 0 0 116 1,-0.3 4,-1.2 2,-0.2 3,-0.4 0.709 82.9 73.6 -53.4 -21.9 41.9 23.2 79.1 31 30 A I H <> S+ 0 0 19 -3,-0.5 4,-2.2 1,-0.2 -1,-0.3 0.788 82.9 66.3 -60.3 -33.7 40.9 24.4 82.5 32 31 A V H <> S+ 0 0 0 -3,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.916 100.6 48.6 -59.1 -44.8 40.8 20.9 83.9 33 32 A D H > S+ 0 0 89 -4,-0.5 4,-2.5 -3,-0.4 -1,-0.2 0.905 110.1 51.6 -59.7 -44.4 44.6 20.5 83.4 34 33 A A H X S+ 0 0 43 -4,-1.2 4,-2.1 1,-0.2 -1,-0.2 0.878 111.2 47.6 -63.0 -37.4 45.2 23.8 85.2 35 34 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.924 110.1 52.2 -68.6 -43.6 43.1 22.7 88.1 36 35 A I H X S+ 0 0 52 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.915 111.4 47.7 -57.1 -45.4 44.8 19.3 88.3 37 36 A E H X S+ 0 0 84 -4,-2.5 4,-2.1 2,-0.2 5,-0.2 0.927 111.7 48.1 -63.0 -48.2 48.2 21.0 88.4 38 37 A A H X S+ 0 0 6 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.916 113.6 49.2 -60.0 -41.3 47.2 23.5 91.1 39 38 A D H X S+ 0 0 2 -4,-2.6 4,-3.2 2,-0.2 -1,-0.2 0.859 106.1 56.0 -66.4 -36.9 45.8 20.6 93.1 40 39 A K H X S+ 0 0 119 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.913 110.7 44.0 -65.0 -42.2 49.0 18.5 92.7 41 40 A K H X S+ 0 0 95 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.907 114.0 51.9 -66.5 -41.2 51.1 21.3 94.2 42 41 A W H >X S+ 0 0 47 -4,-2.3 4,-2.1 2,-0.2 3,-0.7 0.963 109.1 49.0 -55.8 -52.3 48.4 21.8 97.0 43 42 A R H 3X S+ 0 0 99 -4,-3.2 4,-2.6 1,-0.3 -1,-0.2 0.900 107.3 56.8 -58.6 -41.9 48.5 18.1 97.8 44 43 A R H 3X S+ 0 0 147 -4,-2.1 4,-2.1 1,-0.2 -1,-0.3 0.842 105.0 50.5 -55.0 -39.6 52.3 18.2 98.0 45 44 A T H S+ 0 0 77 -4,-2.6 5,-0.9 2,-0.2 4,-0.3 0.945 112.5 44.5 -68.8 -52.0 66.9 12.7 126.7 67 66 A K H <5S+ 0 0 121 -4,-3.2 3,-0.3 1,-0.3 -1,-0.2 0.775 110.3 57.4 -68.4 -26.8 66.2 15.1 129.6 68 67 A K H <5S+ 0 0 166 -4,-0.7 -1,-0.3 -5,-0.4 -2,-0.2 0.888 109.3 45.3 -58.8 -43.8 64.7 12.2 131.5 69 68 A A T <5S- 0 0 63 -4,-1.4 -2,-0.2 -3,-0.1 -1,-0.2 0.408 117.8-119.9 -82.9 0.1 68.2 10.6 131.0 70 69 A K T 5 + 0 0 189 -3,-0.3 2,-0.4 -4,-0.3 -3,-0.2 0.944 52.6 165.9 68.3 55.9 69.9 13.9 132.1 71 70 A E < 0 0 100 -5,-0.9 -1,-0.2 1,-0.1 -2,-0.1 -0.862 360.0 360.0-117.6 138.1 71.9 14.6 128.9 72 71 A A 0 0 114 -2,-0.4 3,-0.5 2,-0.1 -1,-0.1 0.866 360.0 360.0 -68.7 360.0 73.7 17.6 127.5 73 ! 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 74 101 A V > 0 0 22 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -54.5 68.8 18.1 122.5 75 102 A L H > + 0 0 139 -3,-0.5 4,-1.4 1,-0.2 5,-0.1 0.813 360.0 47.0 -61.6 -30.2 69.8 21.7 121.5 76 103 A Q H > S+ 0 0 163 2,-0.2 4,-3.2 1,-0.1 -1,-0.2 0.920 107.9 54.9 -69.1 -46.7 69.5 20.5 117.9 77 104 A L H > S+ 0 0 33 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.809 109.4 48.6 -59.3 -33.2 66.2 18.8 118.5 78 105 A K H X S+ 0 0 123 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.908 111.7 47.5 -69.8 -46.9 64.8 22.1 119.8 79 106 A Q H X S+ 0 0 98 -4,-1.4 4,-2.5 -5,-0.2 -2,-0.2 0.919 111.5 51.7 -63.6 -41.5 66.1 24.1 116.9 80 107 A L H X S+ 0 0 82 -4,-3.2 4,-2.6 2,-0.2 -1,-0.2 0.856 107.1 53.0 -62.5 -37.4 64.7 21.4 114.5 81 108 A S H X S+ 0 0 24 -4,-1.5 4,-1.8 -5,-0.2 -1,-0.2 0.924 111.5 46.9 -59.6 -44.6 61.2 21.6 116.2 82 109 A K H X S+ 0 0 136 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.919 114.0 46.5 -63.6 -45.0 61.2 25.4 115.7 83 110 A D H X S+ 0 0 73 -4,-2.5 4,-3.2 1,-0.2 -2,-0.2 0.922 111.1 50.8 -70.4 -42.6 62.3 25.1 112.0 84 111 A L H X S+ 0 0 19 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.855 109.9 51.0 -58.0 -37.3 59.8 22.4 111.2 85 112 A S H X S+ 0 0 57 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.852 110.7 49.8 -70.6 -32.9 57.1 24.7 112.8 86 113 A D H X S+ 0 0 103 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.934 111.2 48.4 -65.1 -48.2 58.4 27.5 110.5 87 114 A Q H X S+ 0 0 75 -4,-3.2 4,-2.8 2,-0.2 -2,-0.2 0.869 110.2 51.5 -59.2 -41.2 58.3 25.2 107.5 88 115 A V H X S+ 0 0 27 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.914 110.3 48.8 -63.7 -41.1 54.7 24.1 108.4 89 116 A A H X S+ 0 0 64 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.884 113.5 47.6 -65.3 -37.0 53.7 27.8 108.7 90 117 A G H X S+ 0 0 33 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.912 110.8 50.8 -67.6 -43.8 55.3 28.4 105.3 91 118 A L H X S+ 0 0 13 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.821 107.6 54.6 -64.2 -29.0 53.6 25.4 103.8 92 119 A A H X S+ 0 0 45 -4,-1.7 4,-2.8 2,-0.2 -1,-0.2 0.895 106.4 50.0 -74.6 -39.0 50.2 26.7 105.1 93 120 A K H X S+ 0 0 163 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.901 115.4 43.7 -65.1 -42.7 50.6 30.1 103.4 94 121 A E H X S+ 0 0 113 -4,-2.0 4,-2.5 2,-0.2 3,-0.5 0.961 112.5 52.9 -61.0 -52.6 51.4 28.3 100.1 95 122 A A H X S+ 0 0 3 -4,-2.8 4,-2.0 1,-0.3 -2,-0.2 0.898 108.9 49.9 -51.8 -43.8 48.6 25.8 100.6 96 123 A Q H X S+ 0 0 132 -4,-2.8 4,-1.7 2,-0.2 -1,-0.3 0.858 109.7 50.4 -64.1 -36.6 46.2 28.6 101.1 97 124 A Q H X S+ 0 0 114 -4,-1.5 4,-2.3 -3,-0.5 -2,-0.2 0.898 109.9 50.2 -68.6 -41.9 47.3 30.4 97.9 98 125 A L H X S+ 0 0 19 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.876 107.9 53.3 -64.5 -39.0 46.9 27.3 95.9 99 126 A E H X S+ 0 0 65 -4,-2.0 4,-2.9 -5,-0.2 5,-0.2 0.916 110.6 47.1 -62.2 -41.4 43.4 26.7 97.2 100 127 A E H X S+ 0 0 102 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.911 114.2 46.5 -68.0 -40.6 42.4 30.2 96.2 101 128 A E H X S+ 0 0 99 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.925 115.8 47.1 -64.0 -47.5 43.9 29.8 92.7 102 129 A R H X S+ 0 0 24 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.964 113.9 44.6 -56.7 -56.8 42.3 26.3 92.3 103 130 A D H X S+ 0 0 36 -4,-2.9 4,-0.9 1,-0.2 -1,-0.2 0.867 111.7 55.4 -63.9 -34.5 38.8 27.4 93.4 104 131 A K H >< S+ 0 0 143 -4,-2.1 3,-1.1 -5,-0.2 4,-0.2 0.947 108.6 47.0 -57.0 -54.0 39.1 30.5 91.2 105 132 A L H >< S+ 0 0 57 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.908 107.0 59.4 -53.1 -43.6 39.9 28.3 88.2 106 133 A M H >< S+ 0 0 2 -4,-2.5 3,-2.8 1,-0.3 -102,-0.4 0.699 81.1 83.6 -63.7 -20.6 36.9 26.1 89.2 107 134 A L T << S+ 0 0 47 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.1 0.712 94.1 47.9 -54.7 -22.6 34.4 29.0 88.9 108 135 A N T < S+ 0 0 107 -3,-1.6 2,-0.6 -4,-0.2 -1,-0.3 0.186 90.9 97.1-106.5 15.4 34.3 28.3 85.2 109 136 A V < - 0 0 0 -3,-2.8 -105,-0.5 -82,-0.1 3,-0.1 -0.911 62.4-154.6-105.7 113.7 33.8 24.5 85.6 110 137 A G - 0 0 1 -2,-0.6 222,-0.2 1,-0.1 221,-0.1 -0.302 27.7 -86.3 -80.4 163.9 30.1 23.5 85.4 111 138 A N - 0 0 4 220,-2.9 2,-0.3 219,-0.2 -1,-0.1 -0.316 62.2 -83.3 -61.6 151.5 28.4 20.5 86.8 112 139 A I - 0 0 43 1,-0.1 -1,-0.1 220,-0.1 -94,-0.1 -0.431 53.4-120.0 -62.8 120.1 28.6 17.4 84.6 113 140 A L - 0 0 14 -2,-0.3 222,-0.2 -3,-0.1 221,-0.1 -0.364 20.0-115.3 -64.9 141.5 25.8 17.7 82.0 114 141 A H > - 0 0 38 220,-2.5 3,-1.4 1,-0.1 -1,-0.1 -0.369 29.2-114.3 -66.4 154.4 23.2 15.1 81.8 115 142 A E T 3 S+ 0 0 145 1,-0.3 -1,-0.1 -2,-0.0 -2,-0.1 0.676 112.9 58.0 -68.5 -17.3 23.3 13.1 78.5 116 143 A S T 3 S+ 0 0 48 2,-0.1 -1,-0.3 3,-0.0 207,-0.0 0.374 74.4 119.6 -93.5 2.5 19.9 14.6 77.4 117 144 A V S < S- 0 0 6 -3,-1.4 208,-0.1 217,-0.1 207,-0.1 -0.495 70.8-115.9 -69.4 130.5 20.9 18.3 77.6 118 145 A P - 0 0 17 0, 0.0 208,-2.8 0, 0.0 2,-0.9 -0.418 23.5-128.4 -65.0 144.9 20.5 19.9 74.2 119 146 A I + 0 0 71 206,-0.2 2,-0.3 207,-0.1 -94,-0.1 -0.823 61.5 108.1-101.9 102.1 23.8 21.2 72.8 120 147 A A - 0 0 23 -2,-0.9 207,-2.7 -96,-0.2 208,-0.4 -0.964 56.5-143.5-167.0 159.6 23.4 24.8 71.9 121 148 A Q S S+ 0 0 131 -2,-0.3 2,-0.7 206,-0.2 -1,-0.1 0.734 81.9 70.9-100.7 -34.0 24.5 28.3 73.1 122 149 A D >> - 0 0 73 1,-0.2 4,-3.3 205,-0.0 3,-0.8 -0.819 57.3-164.7-101.4 109.9 21.4 30.3 72.3 123 150 A E H 3> S+ 0 0 87 -2,-0.7 4,-1.3 1,-0.2 -1,-0.2 0.849 85.6 72.1 -50.4 -41.6 18.3 29.7 74.5 124 151 A E H 34 S+ 0 0 180 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.846 126.0 1.8 -47.5 -44.4 16.2 31.6 71.9 125 152 A T H <4 S+ 0 0 116 -3,-0.8 -1,-0.2 3,-0.0 -2,-0.2 0.514 124.4 69.9-118.1 -15.2 16.5 28.6 69.5 126 153 A G H < S+ 0 0 10 -4,-3.3 -3,-0.2 2,-0.1 -2,-0.1 0.686 71.2 97.3 -88.1 -17.6 18.5 26.0 71.4 127 154 A N S < S- 0 0 28 -4,-1.3 2,-0.5 -5,-0.2 197,-0.2 -0.415 70.3-133.6 -67.7 145.7 16.1 24.9 74.1 128 155 A T E -A 323 0A 71 195,-2.2 195,-3.1 -2,-0.1 2,-0.5 -0.892 11.4-129.5-106.5 130.7 14.2 21.7 73.3 129 156 A V E +A 322 0A 72 -2,-0.5 193,-0.2 193,-0.2 3,-0.1 -0.681 27.0 176.9 -80.6 122.1 10.4 21.6 73.8 130 157 A V E - 0 0 53 191,-2.9 2,-0.3 -2,-0.5 192,-0.2 0.873 60.8 -11.9 -92.0 -42.7 9.5 18.5 75.8 131 158 A R E -A 321 0A 88 190,-1.1 190,-2.6 2,-0.0 -1,-0.3 -0.977 55.9-152.0-158.2 154.9 5.7 18.8 76.3 132 159 A T E -A 320 0A 95 -2,-0.3 2,-0.4 188,-0.2 188,-0.2 -0.954 6.1-160.1-135.1 155.8 2.9 21.3 75.8 133 160 A F E -A 319 0A 63 186,-3.1 186,-2.1 -2,-0.3 -2,-0.0 -0.991 49.4 -12.9-137.8 130.7 -0.5 21.8 77.6 134 161 A G S S- 0 0 49 -2,-0.4 2,-1.3 184,-0.2 183,-0.1 -0.241 105.8 -28.9 88.5-169.6 -3.6 23.7 76.6 135 162 A N > + 0 0 91 1,-0.2 3,-1.0 2,-0.1 -1,-0.1 -0.710 57.9 176.0 -88.0 94.4 -4.2 26.2 73.8 136 163 A T T 3 S+ 0 0 30 -2,-1.3 -1,-0.2 1,-0.2 207,-0.1 0.230 77.0 55.5 -87.0 12.0 -0.7 27.7 73.5 137 164 A T T 3 S+ 0 0 107 205,-0.1 -1,-0.2 2,-0.1 -2,-0.1 0.267 78.4 133.2-117.3 4.1 -1.9 29.9 70.5 138 165 A K < - 0 0 66 -3,-1.0 2,-0.4 1,-0.1 209,-0.2 -0.197 42.2-151.3 -53.5 142.3 -4.8 31.5 72.3 139 166 A R - 0 0 167 207,-0.1 2,-0.3 208,-0.1 206,-0.3 -0.899 14.3-179.2-120.1 146.1 -5.2 35.3 72.0 140 167 A A - 0 0 31 204,-1.4 266,-0.1 -2,-0.4 265,-0.0 -0.926 29.7-119.0-140.8 169.9 -6.7 37.8 74.4 141 168 A K S S+ 0 0 167 -2,-0.3 2,-0.4 264,-0.1 -1,-0.1 0.970 84.6 38.3 -80.2 -60.2 -7.3 41.5 74.6 142 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0 -105,-2.2 -105,-4.0 -2,-0.3 -36,-0.3 -0.956 35.2-109.2-166.0 138.9 12.3 23.8 91.5 392 425 A T E -E 285 0A 7 -38,-2.2 -107,-0.3 -2,-0.3 3,-0.1 -0.536 22.6-178.4 -70.4 140.8 9.7 26.5 91.7 393 426 A L E S- 0 0 1 -109,-2.9 2,-0.4 1,-0.3 -108,-0.2 0.780 77.0 -5.1 -96.5 -56.3 6.2 25.5 92.5 394 427 A C E -E 284 0A 0 -110,-2.0 -110,-2.6 -211,-0.0 2,-0.8 -0.954 49.4-163.0-142.6 119.8 4.6 29.0 92.2 395 428 A A E > -E 283 0A 6 -43,-0.4 4,-2.6 -2,-0.4 5,-0.2 -0.929 30.8-149.4 -92.4 105.9 6.4 32.4 91.7 396 429 A I H > S+ 0 0 0 -114,-2.0 4,-2.5 -2,-0.8 -1,-0.2 0.886 83.1 42.5 -62.0 -44.6 3.3 34.3 92.9 397 430 A T H > S+ 0 0 3 -115,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.908 115.4 49.7 -70.3 -39.0 3.4 37.5 91.0 398 431 A R H > S+ 0 0 23 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.907 112.7 48.1 -63.8 -44.9 4.4 35.9 87.7 399 432 A T H X S+ 0 0 3 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.883 108.9 53.7 -62.1 -37.0 1.5 33.4 88.2 400 433 A M H X S+ 0 0 0 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.931 108.5 50.3 -63.8 -41.2 -0.9 36.3 89.0 401 434 A C H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.890 111.4 48.2 -60.0 -43.4 0.1 38.0 85.7 402 435 A C H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.891 111.4 49.5 -65.9 -44.1 -0.5 34.8 83.8 403 436 A I H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.922 107.8 55.6 -60.0 -44.0 -3.9 34.2 85.5 404 437 A C H X S+ 0 0 0 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.916 111.8 41.6 -57.3 -47.5 -4.9 37.8 84.7 405 438 A E H < S+ 0 0 1 -4,-2.0 3,-0.5 1,-0.2 -1,-0.2 0.922 119.6 43.9 -68.3 -41.4 -4.2 37.4 81.0 406 439 A N H < S+ 0 0 13 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.704 120.4 37.8 -76.1 -26.6 -5.8 33.9 80.7 407 440 A Y H < S+ 0 0 61 -4,-2.5 7,-2.6 -5,-0.1 -1,-0.2 0.265 85.2 127.7-111.8 10.1 -8.9 34.6 82.8 408 441 A Q B < +Z 413 0E 29 -4,-0.7 2,-0.2 -3,-0.5 5,-0.2 -0.293 27.8 172.0 -64.2 150.5 -9.8 38.1 81.8 409 442 A T - 0 0 59 3,-2.8 3,-0.4 -268,-0.0 -2,-0.1 -0.775 53.6 -85.8-136.0-172.5 -13.3 39.1 80.5 410 443 A E S S+ 0 0 192 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.738 128.2 44.5 -63.7 -24.3 -14.9 42.4 79.7 411 444 A E S S- 0 0 98 1,-0.2 20,-2.4 19,-0.1 2,-0.3 0.598 123.8 -72.9 -98.2 -13.7 -15.8 42.8 83.4 412 445 A G E S- A 0 430E 0 -3,-0.4 -3,-2.8 18,-0.3 2,-0.5 -0.978 70.4 -35.5 155.1-154.4 -12.6 41.7 85.2 413 446 A V E -ZA 408 429E 0 16,-2.7 16,-2.5 -2,-0.3 -5,-0.2 -0.975 49.5-138.1-117.3 117.3 -10.6 38.7 86.0 414 447 A V E - A 0 428E 35 -7,-2.6 14,-0.3 -2,-0.5 13,-0.1 -0.499 24.6-122.2 -67.3 137.6 -12.4 35.4 86.7 415 448 A I - 0 0 0 12,-2.6 5,-0.1 -2,-0.2 -1,-0.1 -0.751 29.3-107.7 -85.2 127.5 -10.8 33.5 89.6 416 449 A P >> - 0 0 1 0, 0.0 3,-1.8 0, 0.0 4,-0.9 -0.318 32.5-116.8 -48.7 132.3 -9.6 29.9 88.7 417 450 A D G >4 S+ 0 0 120 1,-0.3 3,-1.2 2,-0.2 -102,-0.1 0.855 110.7 54.6 -41.4 -51.7 -12.0 27.4 90.3 418 451 A V G 34 S+ 0 0 49 -104,-0.4 -1,-0.3 1,-0.3 4,-0.2 0.736 107.8 50.8 -63.5 -24.1 -9.5 25.8 92.6 419 452 A L G X4 S+ 0 0 0 -3,-1.8 3,-1.4 1,-0.2 4,-0.4 0.684 86.3 85.4 -84.8 -18.0 -8.5 29.1 94.1 420 453 A R G X<>S+ 0 0 55 -3,-1.2 5,-2.7 -4,-0.9 3,-1.9 0.882 87.7 50.6 -56.5 -43.4 -12.0 30.3 95.0 421 454 A P G 3 5S+ 0 0 102 0, 0.0 3,-0.5 0, 0.0 -1,-0.3 0.710 106.3 58.2 -69.6 -17.8 -12.2 28.6 98.3 422 455 A Y G < 5S+ 0 0 50 -3,-1.4 -2,-0.2 1,-0.2 -238,-0.1 0.412 110.1 45.1 -88.4 -0.3 -8.8 30.1 99.2 423 456 A M T X 5S- 0 0 2 -3,-1.9 3,-2.5 -4,-0.4 -1,-0.2 -0.362 127.5 -83.0-138.4 64.3 -10.3 33.6 98.6 424 457 A M T 3 5S- 0 0 73 -3,-0.5 -4,-0.1 1,-0.3 -2,-0.1 0.673 82.5 -67.2 54.1 23.8 -13.7 33.7 100.4 425 458 A G T 3 > S- 0 0 12 -2,-0.8 3,-1.7 387,-0.0 4,-0.8 -0.815 88.9 -74.7-144.2-169.6 1.5 71.6 113.2 439 5 B I H >> S+ 0 0 24 1,-0.3 4,-1.0 -2,-0.3 3,-0.6 0.842 128.0 70.8 -60.4 -27.6 4.2 74.3 113.6 440 6 B Q H 34 S+ 0 0 70 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.788 91.1 57.5 -55.7 -32.0 1.3 76.8 113.4 441 7 B L H X4 S+ 0 0 19 -3,-1.7 3,-0.7 1,-0.2 -1,-0.2 0.870 102.6 54.0 -69.1 -37.7 0.2 75.7 116.9 442 8 B F H << S+ 0 0 10 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.742 104.8 55.1 -61.7 -29.1 3.6 76.6 118.4 443 9 B R T 3< S+ 0 0 88 -4,-1.0 2,-0.4 -3,-0.2 -1,-0.2 0.579 94.5 78.3 -84.7 -14.2 3.4 80.2 116.9 444 10 B D S <> S- 0 0 82 -3,-0.7 4,-2.9 -4,-0.5 5,-0.2 -0.837 79.7-138.3 -97.2 134.0 0.0 80.8 118.7 445 11 B E H > S+ 0 0 157 -2,-0.4 4,-1.4 2,-0.2 -1,-0.1 0.884 103.7 45.2 -61.1 -44.9 0.4 81.6 122.4 446 12 B T H > S+ 0 0 91 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.868 113.9 51.7 -67.3 -38.4 -2.6 79.5 123.5 447 13 B G H > S+ 0 0 1 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.911 104.9 54.4 -62.2 -45.2 -1.4 76.7 121.3 448 14 B A H X S+ 0 0 3 -4,-2.9 4,-2.4 -7,-0.2 -1,-0.2 0.863 109.3 50.2 -58.2 -33.8 2.2 76.9 122.8 449 15 B N H X S+ 0 0 86 -4,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.846 105.2 54.7 -72.7 -35.5 0.5 76.5 126.2 450 16 B I H X S+ 0 0 62 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.918 112.5 45.3 -63.7 -39.6 -1.5 73.5 125.1 451 17 B I H X S+ 0 0 3 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.919 110.7 51.6 -68.5 -47.7 1.7 71.8 124.0 452 18 B R H X S+ 0 0 47 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.935 111.9 48.6 -56.1 -47.0 3.6 72.8 127.2 453 19 B E H X S+ 0 0 92 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.901 110.0 50.4 -57.6 -45.3 0.8 71.2 129.2 454 20 B S H X S+ 0 0 5 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.914 109.3 52.5 -62.9 -39.8 0.8 68.0 127.2 455 21 B Q H <>S+ 0 0 0 -4,-2.7 5,-2.8 1,-0.2 3,-0.3 0.934 110.8 46.6 -59.0 -46.3 4.6 67.7 127.6 456 22 B R H ><5S+ 0 0 143 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.898 109.3 53.6 -65.5 -37.3 4.2 68.1 131.4 457 23 B R H 3<5S+ 0 0 101 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.795 110.0 49.8 -69.3 -23.9 1.3 65.5 131.4 458 24 B R T 3<5S- 0 0 14 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.395 113.6-119.8 -86.0 -0.3 3.7 63.2 129.6 459 25 B F T < 5S+ 0 0 97 -3,-1.6 2,-0.2 1,-0.2 -3,-0.2 0.880 76.3 126.1 56.1 38.4 6.5 63.8 132.2 460 26 B A S S+ 0 0 30 0, 0.0 3,-2.0 0, 0.0 4,-0.5 0.813 79.0 71.9 -76.5 -27.1 8.1 71.6 128.3 463 29 B D T 3> S+ 0 0 109 1,-0.3 4,-1.2 2,-0.2 3,-0.3 0.733 79.7 76.8 -59.4 -24.5 11.1 73.9 127.7 464 30 B I H >> S+ 0 0 19 -3,-0.3 4,-2.5 1,-0.2 3,-0.9 0.907 84.9 64.0 -47.6 -41.7 11.5 72.3 124.4 465 31 B V H <> S+ 0 0 0 -3,-2.0 4,-2.6 1,-0.3 -1,-0.2 0.912 99.8 49.3 -56.7 -48.6 8.5 74.4 123.3 466 32 B D H 3> S+ 0 0 88 -4,-0.5 4,-2.0 -3,-0.3 -1,-0.3 0.797 111.9 51.5 -55.4 -31.6 10.5 77.7 123.8 467 33 B A H S+ 0 0 29 -4,-2.4 5,-2.2 2,-0.2 4,-0.8 0.930 111.7 48.8 -66.1 -42.6 17.4 101.6 81.2 500 66 B K H ><5S+ 0 0 94 -4,-3.0 3,-0.6 1,-0.2 -1,-0.2 0.901 111.0 50.4 -61.5 -42.1 18.9 99.6 78.2 501 67 B K H 3<5S+ 0 0 185 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.847 113.0 45.7 -63.1 -37.6 15.8 100.3 76.2 502 68 B A H 3<5S- 0 0 75 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.529 111.5-123.2 -81.2 -7.5 16.0 104.0 77.0 503 69 B K T <<5 + 0 0 183 -4,-0.8 -3,-0.2 -3,-0.6 2,-0.1 0.812 46.9 170.9 65.3 31.7 19.8 104.0 76.2 504 70 B E < - 0 0 90 -5,-2.2 -1,-0.2 -6,-0.2 -2,-0.0 -0.485 43.5-100.8 -64.1 139.0 20.7 105.4 79.6 505 71 B A - 0 0 81 -2,-0.1 30,-0.4 1,-0.1 3,-0.1 -0.364 29.1-117.4 -63.1 149.2 24.5 105.2 80.1 506 72 B D - 0 0 60 1,-0.2 30,-2.2 28,-0.1 31,-0.3 0.780 58.8-118.1 -60.1 -35.2 25.6 102.2 82.2 507 73 B G - 0 0 35 28,-0.2 -1,-0.2 27,-0.1 3,-0.1 -0.468 17.3 -75.5 121.9 177.0 27.1 104.4 84.9 508 74 B D S S- 0 0 171 1,-0.2 2,-0.3 -2,-0.2 -1,-0.1 0.800 100.1 -1.0 -82.5 -34.4 30.2 105.4 86.7 509 75 B T - 0 0 67 -3,-0.1 28,-0.4 2,-0.1 -1,-0.2 -0.985 46.0-138.2-157.0 156.9 30.7 102.5 89.0 510 76 B S + 0 0 50 -2,-0.3 30,-0.1 26,-0.2 31,-0.1 0.473 61.9 128.5 -93.1 -6.8 29.3 99.2 90.2 511 77 B E - 0 0 138 1,-0.1 -2,-0.1 29,-0.1 26,-0.1 -0.257 54.8-136.3 -59.3 130.0 30.0 99.9 93.8 512 78 B I - 0 0 22 28,-0.1 -1,-0.1 1,-0.1 -2,-0.1 -0.751 22.0-112.6 -88.3 131.0 26.9 99.4 96.0 513 79 B P >> - 0 0 44 0, 0.0 4,-1.9 0, 0.0 3,-0.9 -0.384 22.3-124.6 -59.3 135.7 26.2 102.0 98.7 514 80 B P H 3> S+ 0 0 100 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.823 111.1 56.2 -50.0 -36.0 26.7 100.6 102.3 515 81 B Q H 3> S+ 0 0 122 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.839 105.1 51.9 -66.6 -33.1 23.1 101.7 103.2 516 82 B V H <> S+ 0 0 2 -3,-0.9 4,-2.2 2,-0.2 5,-0.2 0.947 111.2 47.0 -67.8 -46.9 21.8 99.7 100.4 517 83 B K H X S+ 0 0 103 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.918 112.9 49.0 -59.3 -45.7 23.7 96.6 101.6 518 84 B E H X S+ 0 0 127 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.897 109.6 53.3 -59.8 -38.7 22.5 97.2 105.2 519 85 B A H <>S+ 0 0 12 -4,-2.1 5,-3.0 1,-0.2 6,-0.8 0.904 110.3 44.1 -70.5 -41.4 19.0 97.5 104.0 520 86 B Y H <5S+ 0 0 13 -4,-2.2 3,-0.5 1,-0.2 -1,-0.2 0.841 110.3 56.5 -71.8 -26.9 18.9 94.2 102.0 521 87 B E H <5S+ 0 0 92 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.753 115.4 39.5 -71.2 -20.7 20.6 92.5 105.0 522 88 B N T <5S- 0 0 85 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.342 113.0-115.2-107.3 -0.7 17.7 93.8 107.1 523 89 B G T 5S+ 0 0 17 -3,-0.5 -3,-0.2 -4,-0.4 -4,-0.1 0.815 88.5 105.6 71.6 30.5 14.9 93.2 104.7 524 90 B T < + 0 0 75 -5,-3.0 2,-0.4 -6,-0.1 -4,-0.2 0.281 35.9 124.4-123.9 8.6 14.1 96.9 104.3 525 91 B L - 0 0 12 -6,-0.8 2,-0.3 -8,-0.1 -37,-0.1 -0.589 50.4-148.4 -74.2 123.9 15.5 97.7 100.8 526 92 B K >> - 0 0 120 -2,-0.4 4,-1.9 1,-0.1 3,-0.9 -0.721 17.4-126.1 -97.7 147.0 12.7 99.2 98.7 527 93 B G H 3> S+ 0 0 19 -2,-0.3 4,-2.2 1,-0.3 5,-0.1 0.841 108.5 60.2 -55.7 -40.7 12.3 98.9 95.0 528 94 B E H 34 S+ 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B L H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.873 110.2 48.2 -60.0 -41.1 21.9 97.0 89.5 539 105 B K H X S+ 0 0 95 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.909 113.6 46.5 -65.5 -43.8 24.0 94.2 87.9 540 106 B Q H X S+ 0 0 51 -4,-1.9 4,-2.4 -5,-0.2 -2,-0.2 0.902 113.2 49.7 -64.4 -43.0 26.3 94.1 90.9 541 107 B L H X S+ 0 0 0 -4,-2.9 4,-3.1 2,-0.2 5,-0.3 0.888 106.7 55.3 -63.2 -40.5 23.3 94.1 93.3 542 108 B S H X S+ 0 0 21 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.936 111.3 45.0 -56.2 -47.2 21.6 91.3 91.4 543 109 B K H X S+ 0 0 126 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.920 113.9 49.0 -62.7 -42.1 24.7 89.2 91.9 544 110 B D H X S+ 0 0 37 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.884 111.1 49.1 -68.3 -40.4 25.0 90.2 95.6 545 111 B L H X S+ 0 0 0 -4,-3.1 4,-2.6 2,-0.2 -1,-0.2 0.865 109.2 53.7 -65.5 -36.6 21.3 89.4 96.3 546 112 B S H X S+ 0 0 57 -4,-2.1 4,-2.0 -5,-0.3 -2,-0.2 0.908 109.7 47.1 -63.6 -41.0 21.7 86.1 94.6 547 113 B D H X S+ 0 0 113 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.919 111.0 52.5 -64.5 -40.0 24.7 85.3 96.9 548 114 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