==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 14-NOV-12 3W1B . COMPND 2 MOLECULE: DNA LIGASE 4; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.OCHI,T.L.BLUNDELL . 599 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27552.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 413 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 99 16.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 42 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 159 26.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.2 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 3 1 1 4 2 1 1 2 1 3 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 0 PARALLEL BRIDGES PER LADDER . 4 3 1 6 0 2 1 1 0 1 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 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 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 6 A T 0 0 149 0, 0.0 3,-0.1 0, 0.0 51,-0.0 0.000 360.0 360.0 360.0 69.4 -0.2 45.1 64.6 2 7 A S + 0 0 105 1,-0.2 2,-0.2 54,-0.0 0, 0.0 0.828 360.0 165.3 61.7 36.2 -1.0 43.0 61.5 3 8 A Q - 0 0 69 45,-0.1 2,-0.3 53,-0.0 -1,-0.2 -0.484 16.4-166.3 -81.1 150.2 -2.8 40.6 63.8 4 9 A T - 0 0 27 -2,-0.2 3,-0.4 1,-0.1 4,-0.3 -0.999 31.7-137.9-143.4 145.7 -5.2 37.9 62.4 5 10 A V S >> S+ 0 0 0 -2,-0.3 3,-2.8 1,-0.2 4,-0.9 0.933 106.2 61.2 -62.8 -46.2 -7.8 35.5 63.7 6 11 A A T 34 S+ 0 0 1 1,-0.3 126,-1.7 51,-0.3 125,-0.6 0.781 94.6 61.5 -52.9 -31.7 -6.5 32.8 61.4 7 12 A S T 34 S+ 0 0 33 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.2 0.647 111.7 41.0 -71.8 -9.6 -3.1 33.0 63.1 8 13 A H T <4 S+ 0 0 49 -3,-2.8 -2,-0.2 -4,-0.3 -1,-0.2 0.546 94.8 87.6-110.5 -13.9 -5.0 31.9 66.3 9 14 A V S < S- 0 0 0 -4,-0.9 122,-2.3 -3,-0.3 123,-0.2 -0.797 74.8-128.8 -99.9 117.5 -7.4 29.3 65.0 10 15 A P B >> -A 130 0A 49 0, 0.0 3,-1.3 0, 0.0 4,-1.1 -0.324 13.8-131.2 -59.5 138.8 -6.2 25.7 64.9 11 16 A F H 3> S+ 0 0 0 118,-3.6 4,-2.5 1,-0.3 5,-0.2 0.793 107.6 70.9 -57.8 -24.2 -6.8 24.1 61.5 12 17 A A H 3> S+ 0 0 34 117,-0.5 4,-2.1 1,-0.2 -1,-0.3 0.823 93.7 52.2 -62.2 -35.4 -8.2 21.3 63.7 13 18 A D H <> S+ 0 0 34 -3,-1.3 4,-1.2 2,-0.2 -1,-0.2 0.851 108.4 49.9 -70.2 -37.8 -11.3 23.5 64.6 14 19 A L H X S+ 0 0 1 -4,-1.1 4,-2.0 2,-0.2 3,-0.4 0.966 113.4 47.2 -61.3 -47.8 -12.0 24.2 61.0 15 20 A C H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.864 107.2 53.8 -66.4 -36.8 -11.8 20.5 60.1 16 21 A S H X S+ 0 0 32 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.832 110.3 50.5 -66.4 -28.1 -14.0 19.3 63.0 17 22 A T H X S+ 0 0 7 -4,-1.2 4,-2.2 -3,-0.4 -2,-0.2 0.896 110.6 47.2 -73.9 -40.6 -16.6 21.8 61.7 18 23 A L H X S+ 0 0 2 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.895 111.4 52.4 -66.5 -38.6 -16.3 20.4 58.2 19 24 A E H X S+ 0 0 24 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.933 110.0 47.6 -64.2 -43.6 -16.6 16.9 59.5 20 25 A R H X S+ 0 0 108 -4,-1.9 4,-1.1 1,-0.2 -1,-0.2 0.896 112.7 49.2 -64.3 -39.7 -19.8 17.7 61.4 21 26 A I H < S+ 0 0 3 -4,-2.2 3,-0.4 2,-0.2 -2,-0.2 0.928 112.2 47.6 -63.7 -45.5 -21.3 19.4 58.4 22 27 A Q H < S+ 0 0 48 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.867 114.3 46.3 -66.9 -35.8 -20.6 16.6 56.1 23 28 A K H < S+ 0 0 147 -4,-2.2 -1,-0.2 -5,-0.2 2,-0.2 0.624 90.7 101.1 -83.8 -12.9 -21.9 14.0 58.5 24 29 A S < - 0 0 4 -4,-1.1 6,-0.0 -3,-0.4 -3,-0.0 -0.533 57.5-159.7 -69.2 135.5 -25.1 16.0 59.3 25 30 A K + 0 0 98 -2,-0.2 -1,-0.1 5,-0.0 2,-0.0 0.953 67.9 64.9 -78.5 -56.2 -28.1 14.7 57.4 26 31 A G S > S- 0 0 36 1,-0.1 4,-2.0 4,-0.0 5,-0.1 -0.315 76.2-132.6 -72.7 150.7 -30.4 17.7 57.5 27 32 A R H > S+ 0 0 149 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.928 108.8 56.5 -62.3 -45.2 -29.7 21.1 55.8 28 33 A A H > S+ 0 0 82 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.900 108.4 45.5 -52.7 -47.7 -30.7 22.8 59.1 29 34 A E H > S+ 0 0 81 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.904 111.0 53.0 -67.3 -41.4 -28.1 20.9 61.0 30 35 A K H X S+ 0 0 20 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.941 111.9 45.9 -57.6 -46.5 -25.4 21.4 58.4 31 36 A I H X S+ 0 0 25 -4,-2.8 4,-3.2 1,-0.2 -2,-0.2 0.918 107.3 57.9 -64.2 -45.1 -26.1 25.2 58.5 32 37 A R H X S+ 0 0 114 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.881 105.8 49.2 -51.5 -46.1 -26.1 25.2 62.3 33 38 A H H X S+ 0 0 13 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.935 112.5 47.9 -64.1 -44.5 -22.5 23.8 62.5 34 39 A F H X S+ 0 0 6 -4,-1.8 4,-2.8 1,-0.2 3,-0.3 0.950 111.5 51.5 -57.8 -49.5 -21.3 26.4 60.0 35 40 A R H X S+ 0 0 103 -4,-3.2 4,-3.4 1,-0.2 5,-0.2 0.875 105.3 54.7 -55.7 -42.8 -23.0 29.2 61.9 36 41 A E H X S+ 0 0 81 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.889 113.1 42.1 -62.9 -38.7 -21.4 28.1 65.2 37 42 A F H X S+ 0 0 1 -4,-1.6 4,-2.3 -3,-0.3 -2,-0.2 0.955 116.8 47.3 -69.2 -51.1 -17.9 28.3 63.7 38 43 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.892 112.4 50.5 -59.1 -42.7 -18.6 31.5 61.8 39 44 A D H X S+ 0 0 83 -4,-3.4 4,-2.3 -5,-0.2 -1,-0.2 0.899 109.6 49.1 -66.2 -39.5 -20.2 33.1 64.9 40 45 A S H X S+ 0 0 13 -4,-1.7 4,-2.6 -5,-0.2 -2,-0.2 0.917 110.7 52.4 -65.4 -38.8 -17.3 32.3 67.2 41 46 A W H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.904 109.7 48.3 -63.2 -42.5 -14.9 33.7 64.6 42 47 A R H X S+ 0 0 27 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.911 112.3 47.3 -67.7 -42.1 -16.8 37.0 64.4 43 48 A K H X S+ 0 0 46 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.923 113.9 48.7 -63.9 -43.3 -17.0 37.4 68.2 44 49 A F H X S+ 0 0 0 -4,-2.6 4,-3.7 1,-0.2 5,-0.3 0.926 108.0 54.5 -59.3 -48.1 -13.2 36.6 68.5 45 50 A H H X S+ 0 0 15 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.912 107.7 49.8 -51.2 -49.1 -12.4 39.1 65.7 46 51 A D H < S+ 0 0 106 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.848 114.9 43.9 -62.3 -36.2 -14.3 41.8 67.6 47 52 A A H >< S+ 0 0 37 -4,-1.8 3,-0.9 2,-0.2 4,-0.2 0.908 115.2 48.0 -74.6 -42.8 -12.3 41.0 70.8 48 53 A L H 3< S+ 0 0 14 -4,-3.7 3,-0.3 1,-0.2 -2,-0.2 0.871 118.7 39.6 -65.1 -36.9 -9.0 40.7 69.0 49 54 A H T >< S+ 0 0 19 -4,-2.8 3,-1.5 -5,-0.3 -1,-0.2 0.172 77.3 115.8-104.2 19.3 -9.4 43.9 67.1 50 55 A K T < S+ 0 0 86 -3,-0.9 -1,-0.2 1,-0.3 -2,-0.1 0.882 85.2 35.8 -53.0 -44.0 -11.0 46.1 69.8 51 56 A N T 3 0 0 96 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.028 360.0 360.0-106.8 27.0 -8.0 48.5 69.9 52 57 A H < 0 0 123 -3,-1.5 -3,-0.0 -51,-0.0 -4,-0.0 -0.940 360.0 360.0-118.9 360.0 -7.0 48.6 66.2 53 ! 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 54 60 A V 0 0 100 0, 0.0 -5,-0.0 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 116.1 -8.4 46.4 60.0 55 61 A T + 0 0 110 2,-0.1 157,-0.0 0, 0.0 0, 0.0 0.436 360.0 119.7-102.7 -4.1 -8.4 44.4 56.8 56 62 A D + 0 0 18 -53,-0.2 2,-0.2 2,-0.1 -52,-0.1 -0.261 36.9 149.6 -57.4 147.5 -8.5 41.0 58.6 57 63 A S - 0 0 3 156,-0.0 -51,-0.3 158,-0.0 4,-0.2 -0.891 60.3 -76.2-163.3-169.3 -11.5 38.8 57.7 58 64 A F S >> S+ 0 0 2 153,-0.3 4,-2.8 -2,-0.2 3,-1.5 0.500 92.2 105.0 -84.0 -6.1 -13.0 35.3 57.4 59 65 A Y H 3> + 0 0 18 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.818 68.4 61.1 -44.0 -46.2 -11.2 34.9 54.1 60 66 A P H 34 S+ 0 0 21 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 0.852 116.6 33.5 -58.6 -31.4 -8.5 32.5 55.4 61 67 A A H X> S+ 0 0 0 -3,-1.5 4,-1.8 -4,-0.2 3,-1.3 0.892 116.2 54.7 -82.2 -44.8 -11.3 30.0 56.3 62 68 A M H 3X S+ 0 0 3 -4,-2.8 4,-2.9 1,-0.3 -3,-0.2 0.861 101.7 57.9 -63.2 -36.8 -13.7 30.8 53.5 63 69 A R H 3< S+ 0 0 13 -4,-2.8 -1,-0.3 1,-0.2 7,-0.2 0.772 111.3 43.7 -64.2 -24.1 -11.1 30.1 50.8 64 70 A L H <4 S+ 0 0 1 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.717 112.9 51.8 -89.5 -27.5 -10.7 26.6 52.3 65 71 A I H < S+ 0 0 7 -4,-1.8 -2,-0.2 1,-0.2 115,-0.2 0.856 123.8 28.7 -74.3 -38.1 -14.4 26.1 52.7 66 72 A L S >< S+ 0 0 6 -4,-2.9 3,-2.6 -5,-0.2 -1,-0.2 -0.505 74.2 161.3-119.0 63.9 -15.0 27.1 49.0 67 73 A P G > + 0 0 4 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.766 69.3 66.9 -60.7 -24.6 -11.7 26.0 47.5 68 74 A Q G 3 S+ 0 0 76 1,-0.3 -5,-0.1 -3,-0.1 -4,-0.1 0.670 99.0 55.2 -70.7 -11.5 -13.3 25.9 44.0 69 75 A L G < S+ 0 0 12 -3,-2.6 138,-0.5 -6,-0.2 -1,-0.3 0.301 75.7 128.6-102.5 8.1 -13.5 29.7 44.4 70 76 A E < + 0 0 2 -3,-1.9 136,-0.0 -7,-0.2 -6,-0.0 -0.477 19.7 157.3 -61.3 126.3 -9.8 30.3 45.2 71 77 A R + 0 0 41 -2,-0.2 212,-0.2 211,-0.0 -1,-0.2 0.581 61.5 60.6-125.2 -19.7 -8.5 33.0 42.9 72 78 A E S S+ 0 0 124 2,-0.1 2,-0.2 0, 0.0 -2,-0.1 0.956 100.0 58.1 -74.1 -51.2 -5.4 34.4 44.6 73 79 A R S S- 0 0 11 1,-0.1 3,-0.1 70,-0.0 66,-0.1 -0.532 82.8-135.4 -79.3 139.6 -3.4 31.2 44.6 74 80 A M - 0 0 91 -2,-0.2 68,-0.1 1,-0.2 -1,-0.1 -0.204 47.1 -49.9 -84.8-175.5 -2.7 29.4 41.3 75 81 A A - 0 0 62 1,-0.1 -1,-0.2 67,-0.1 71,-0.2 -0.214 41.8-144.3 -58.9 143.7 -3.0 25.6 40.5 76 82 A Y - 0 0 13 100,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.793 18.0-144.9 -80.0 -29.9 -1.3 23.2 42.9 77 83 A G + 0 0 45 1,-0.2 2,-0.5 68,-0.0 -2,-0.1 0.737 47.4 145.8 71.4 23.5 -0.3 20.7 40.3 78 84 A I - 0 0 21 98,-0.2 2,-0.3 4,-0.0 -1,-0.2 -0.840 31.6-162.3-103.2 124.8 -0.9 17.8 42.7 79 85 A K >> - 0 0 40 -2,-0.5 4,-1.7 1,-0.1 3,-1.0 -0.764 29.7-122.2-101.2 146.4 -2.1 14.5 41.5 80 86 A E H 3> S+ 0 0 51 -2,-0.3 4,-2.5 1,-0.3 5,-0.1 0.916 115.3 59.5 -45.8 -44.6 -3.8 11.7 43.7 81 87 A T H 3> S+ 0 0 67 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.829 101.9 52.0 -61.5 -30.3 -1.0 9.5 42.4 82 88 A M H <> S+ 0 0 70 -3,-1.0 4,-2.0 2,-0.2 -1,-0.2 0.917 110.1 47.6 -70.8 -43.8 1.7 11.8 43.9 83 89 A L H X S+ 0 0 2 -4,-1.7 4,-2.8 1,-0.2 5,-0.3 0.891 107.3 59.2 -59.3 -41.4 0.1 11.8 47.4 84 90 A A H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.934 107.3 43.9 -55.8 -49.6 -0.2 8.0 47.1 85 91 A K H X S+ 0 0 121 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.913 112.7 53.1 -63.3 -43.2 3.5 7.6 46.8 86 92 A L H X S+ 0 0 9 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.904 109.6 47.2 -59.7 -45.5 4.3 10.1 49.5 87 93 A Y H X S+ 0 0 6 -4,-2.8 4,-2.9 1,-0.2 6,-0.3 0.872 106.1 58.6 -65.9 -36.0 2.0 8.3 52.0 88 94 A I H <>S+ 0 0 12 -4,-1.9 5,-1.3 -5,-0.3 4,-0.2 0.873 111.2 43.3 -63.3 -35.3 3.5 5.0 51.2 89 95 A E H ><5S+ 0 0 114 -4,-1.7 3,-1.5 3,-0.2 -2,-0.2 0.992 117.5 42.9 -65.5 -65.6 6.9 6.4 52.2 90 96 A L H 3<5S+ 0 0 74 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.779 120.4 39.5 -57.9 -37.7 5.8 8.2 55.4 91 97 A L T 3<5S- 0 0 37 -4,-2.9 -1,-0.3 -5,-0.2 -3,-0.2 0.489 103.4-132.6 -91.6 -4.5 3.5 5.5 56.7 92 98 A N T < 5 - 0 0 117 -3,-1.5 -3,-0.2 -5,-0.3 -4,-0.1 0.912 37.1-178.1 54.6 47.4 6.0 2.9 55.6 93 99 A L < - 0 0 4 -5,-1.3 -1,-0.2 -6,-0.3 2,-0.1 -0.498 42.4 -87.1 -73.2 146.9 3.3 0.8 54.1 94 100 A P > - 0 0 88 0, 0.0 3,-1.9 0, 0.0 6,-0.4 -0.389 39.5-134.6 -51.3 122.3 4.3 -2.5 52.5 95 101 A R T 3 S+ 0 0 133 1,-0.3 -2,-0.1 -2,-0.1 -7,-0.0 0.702 102.5 35.1 -63.1 -21.7 5.2 -1.4 48.9 96 102 A D T 3 S+ 0 0 136 4,-0.1 -1,-0.3 5,-0.0 -3,-0.0 0.278 97.3 116.4-110.3 6.4 3.3 -4.4 47.4 97 103 A G S <> S- 0 0 22 -3,-1.9 4,-2.2 1,-0.1 5,-0.2 -0.122 79.2-101.9 -78.6 173.4 0.4 -4.5 49.9 98 104 A K H > S+ 0 0 81 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.840 118.9 50.4 -63.6 -35.6 -3.3 -4.0 49.5 99 105 A D H > S+ 0 0 47 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.908 110.9 47.7 -70.3 -41.3 -3.2 -0.5 51.0 100 106 A A H > S+ 0 0 1 -6,-0.4 4,-2.4 1,-0.2 3,-0.3 0.944 113.8 46.6 -67.0 -47.2 -0.4 0.8 48.8 101 107 A L H X S+ 0 0 78 -4,-2.2 4,-3.5 1,-0.2 -1,-0.2 0.903 109.1 55.2 -60.4 -41.4 -1.9 -0.6 45.6 102 108 A K H < S+ 0 0 108 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.831 111.4 44.9 -64.2 -31.5 -5.3 0.9 46.4 103 109 A L H >< S+ 0 0 2 -4,-1.4 3,-1.1 -3,-0.3 -1,-0.2 0.911 117.7 43.2 -74.7 -43.6 -3.8 4.3 46.8 104 110 A L H 3< S+ 0 0 53 -4,-2.4 -2,-0.2 1,-0.3 -3,-0.2 0.857 116.6 47.5 -71.9 -35.4 -1.7 4.0 43.7 105 111 A N T 3< S+ 0 0 118 -4,-3.5 -1,-0.3 -5,-0.2 2,-0.2 0.033 78.1 149.0 -95.7 26.8 -4.6 2.5 41.7 106 112 A Y < - 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0 0 79 39,-0.2 41,-0.4 1,-0.1 2,-0.3 -0.217 53.2-130.7 -65.2 144.3 -0.7 12.5 65.6 126 140 A K - 0 0 180 39,-0.1 -1,-0.1 1,-0.1 -2,-0.1 -0.731 33.7-102.0 -89.3 141.8 -2.6 15.6 66.8 127 141 A G + 0 0 18 -2,-0.3 37,-0.2 1,-0.1 -1,-0.1 -0.220 32.7 179.7 -63.2 152.8 -2.6 18.7 64.6 128 142 A S + 0 0 79 35,-2.2 2,-0.3 2,-0.1 36,-0.1 0.376 46.3 104.6-128.1 -1.6 -0.4 21.7 65.2 129 143 A L - 0 0 15 34,-0.6 -118,-3.6 31,-0.1 -117,-0.5 -0.641 56.2-143.6 -91.7 141.0 -1.2 24.1 62.3 130 144 A T B > -A 10 0A 23 -2,-0.3 4,-2.2 -120,-0.3 -123,-0.1 -0.447 34.6-106.0 -81.9 169.0 -3.3 27.2 62.4 131 145 A I H > S+ 0 0 0 -122,-2.3 4,-2.6 -125,-0.6 -124,-0.2 0.899 123.4 54.2 -63.8 -39.4 -5.5 28.0 59.5 132 146 A Q H > S+ 0 0 65 -126,-1.7 4,-2.5 -123,-0.2 -1,-0.2 0.919 107.4 49.0 -58.9 -44.2 -3.0 30.7 58.6 133 147 A Q H > S+ 0 0 87 -127,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.880 108.8 53.8 -68.0 -34.2 -0.1 28.3 58.6 134 148 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.955 109.1 48.7 -60.2 -49.2 -2.1 25.9 56.4 135 149 A N H X S+ 0 0 6 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.918 108.2 54.7 -54.9 -43.3 -2.7 28.8 53.9 136 150 A D H X S+ 0 0 86 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.916 110.2 45.8 -59.0 -43.5 1.1 29.6 54.0 137 151 A L H X S+ 0 0 30 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.883 112.3 49.8 -69.3 -37.9 2.0 26.0 53.0 138 152 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.917 108.8 53.8 -63.6 -41.3 -0.7 25.9 50.3 139 153 A D H X S+ 0 0 55 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.937 108.7 50.1 -54.6 -47.2 0.7 29.2 49.0 140 154 A S H X S+ 0 0 39 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.877 109.1 50.9 -59.9 -41.3 4.1 27.5 48.9 141 155 A I H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.961 114.3 42.8 -61.5 -52.2 2.8 24.5 47.0 142 156 A A H X S+ 0 0 3 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.874 114.8 49.0 -62.0 -43.2 1.1 26.7 44.3 143 157 A S H X S+ 0 0 74 -4,-2.7 4,-1.0 -5,-0.2 -1,-0.2 0.871 113.6 46.8 -68.4 -36.9 4.0 29.1 44.0 144 158 A N H <>S+ 0 0 13 -4,-2.0 5,-3.0 -5,-0.2 -2,-0.2 0.809 108.1 55.7 -74.6 -32.0 6.5 26.2 43.6 145 159 A N H ><5S+ 0 0 47 -4,-2.1 3,-2.0 3,-0.2 -2,-0.2 0.934 104.4 54.2 -62.6 -47.0 4.3 24.5 41.1 146 160 A S H 3<5S+ 0 0 77 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.852 113.1 42.7 -49.1 -39.3 4.4 27.6 39.0 147 161 A A T 3<5S- 0 0 40 -4,-1.0 -1,-0.3 -5,-0.1 -2,-0.2 0.300 110.7-125.1 -95.2 8.0 8.2 27.5 39.1 148 162 A K T < 5 + 0 0 186 -3,-2.0 2,-1.1 1,-0.2 -3,-0.2 0.870 54.3 156.0 47.9 44.7 8.2 23.8 38.5 149 163 A R >< - 0 0 142 -5,-3.0 4,-1.6 1,-0.2 3,-0.3 -0.761 17.4-178.8-100.3 85.7 10.3 23.2 41.6 150 164 A K H > S+ 0 0 79 -2,-1.1 4,-1.7 1,-0.2 -1,-0.2 0.857 73.6 50.8 -60.5 -41.9 9.2 19.7 42.3 151 165 A D H > S+ 0 0 91 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.868 107.2 53.0 -69.1 -37.2 11.2 19.1 45.4 152 166 A L H > S+ 0 0 77 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.840 105.7 55.2 -66.7 -32.4 9.9 22.2 47.2 153 167 A I H X S+ 0 0 11 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.937 108.4 49.5 -61.6 -42.8 6.4 21.2 46.5 154 168 A K H X S+ 0 0 71 -4,-1.7 4,-2.7 1,-0.2 -2,-0.2 0.928 108.9 50.8 -62.7 -46.0 7.2 17.9 48.2 155 169 A K H X S+ 0 0 111 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.851 110.0 49.6 -61.8 -35.3 8.7 19.6 51.3 156 170 A S H X S+ 0 0 10 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.919 113.1 47.1 -69.6 -41.7 5.6 21.8 51.7 157 171 A L H X S+ 0 0 4 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.872 108.5 56.7 -60.3 -39.9 3.4 18.8 51.4 158 172 A L H X S+ 0 0 45 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.898 107.0 47.7 -62.2 -44.9 5.7 17.1 53.9 159 173 A Q H X S+ 0 0 90 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.932 111.1 50.9 -57.6 -51.4 5.1 19.8 56.5 160 174 A L H < S+ 0 0 3 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.886 116.7 40.8 -54.6 -41.3 1.4 19.7 56.0 161 175 A I H >< S+ 0 0 11 -4,-2.2 3,-1.2 1,-0.2 -2,-0.2 0.909 113.3 48.3 -81.0 -45.3 1.3 16.0 56.5 162 176 A T H 3< S+ 0 0 46 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.658 116.5 45.4 -70.3 -15.6 3.7 15.5 59.3 163 177 A Q T 3< S+ 0 0 64 -4,-1.3 -35,-2.2 -5,-0.2 -34,-0.6 0.258 103.1 79.2-110.4 11.3 2.1 18.3 61.4 164 178 A S S < S- 0 0 0 -3,-1.2 -39,-0.2 -37,-0.2 -37,-0.1 -0.914 75.4-115.3-127.7 149.9 -1.5 17.3 60.8 165 179 A S > - 0 0 24 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.300 36.6-105.9 -73.6 161.2 -4.0 14.8 62.2 166 180 A A H > S+ 0 0 10 -43,-0.5 4,-2.0 -41,-0.4 5,-0.1 0.934 122.9 48.7 -52.2 -48.9 -5.4 12.0 60.1 167 181 A L H > S+ 0 0 45 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.901 109.6 50.5 -60.7 -45.6 -8.7 13.8 60.0 168 182 A E H > S+ 0 0 2 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.881 107.9 55.3 -57.9 -36.9 -7.1 17.1 59.1 169 183 A Q H X S+ 0 0 1 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.895 101.4 57.0 -66.8 -38.5 -5.3 15.3 56.3 170 184 A K H X S+ 0 0 1 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.941 112.9 41.6 -52.5 -47.3 -8.6 14.0 54.9 171 185 A W H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.884 109.8 55.7 -75.9 -37.3 -9.7 17.7 54.7 172 186 A L H X S+ 0 0 7 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.929 105.8 54.1 -53.1 -46.9 -6.4 19.0 53.3 173 187 A I H X S+ 0 0 4 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.926 109.9 46.7 -57.4 -44.1 -6.7 16.5 50.5 174 188 A R H X>S+ 0 0 12 -4,-1.5 5,-2.0 1,-0.2 4,-1.5 0.859 111.0 50.9 -68.7 -36.0 -10.2 17.8 49.6 175 189 A M H <5S+ 0 0 1 -4,-2.6 -1,-0.2 3,-0.2 -2,-0.2 0.843 112.0 48.6 -66.7 -31.2 -9.1 21.4 49.7 176 190 A I H <5S+ 0 0 13 -4,-2.3 -100,-0.2 -5,-0.2 -2,-0.2 0.937 114.9 42.8 -72.2 -45.0 -6.2 20.5 47.4 177 191 A I H <5S- 0 0 65 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.723 111.0-128.9 -68.6 -22.1 -8.5 18.6 45.0 178 192 A K T <5S+ 0 0 52 -4,-1.5 -3,-0.2 -5,-0.2 2,-0.2 0.876 75.1 101.9 70.4 44.9 -11.0 21.5 45.4 179 193 A D < + 0 0 75 -5,-2.0 -2,-0.1 1,-0.1 -1,-0.1 -0.693 37.0 173.7-155.8 100.3 -14.1 19.5 46.2 180 194 A L - 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