==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-NOV-01 1KEA . COMPND 2 MOLECULE: POSSIBLE G-T MISMATCHES REPAIR ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS . AUTHOR C.D.MOL,A.S.ARVAI,T.J.BEGLEY,R.P.CUNNINGHAM,J.A.TAINER . 217 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11853.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 71.9 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 . 0 0.0 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 . 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 . 9 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 48.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.3 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 1 1 1 1 0 0 3 1 0 0 2 0 0 0 1 1 0 0 0 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 175 0, 0.0 3,-2.1 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0-179.9 91.0 49.1 13.5 2 4 A A T >> + 0 0 74 1,-0.3 4,-1.6 2,-0.2 3,-0.9 0.633 360.0 82.9 -63.4 -12.6 90.4 45.5 12.5 3 5 A T H 3> S+ 0 0 63 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.640 80.2 68.3 -65.8 -10.8 87.0 46.0 14.0 4 6 A N H <> S+ 0 0 91 -3,-2.1 4,-1.9 2,-0.2 -1,-0.3 0.885 100.2 43.9 -74.5 -40.5 86.3 47.4 10.6 5 7 A K H <> S+ 0 0 129 -3,-0.9 4,-2.4 -4,-0.3 -2,-0.2 0.847 111.6 53.3 -73.3 -35.0 86.7 44.0 8.9 6 8 A K H X S+ 0 0 44 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.909 112.5 44.7 -66.1 -40.8 84.6 42.3 11.5 7 9 A R H X S+ 0 0 71 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.877 112.2 53.2 -69.0 -38.4 81.8 44.8 11.0 8 10 A K H X S+ 0 0 138 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.893 108.8 47.9 -64.9 -40.9 82.2 44.5 7.2 9 11 A V H X S+ 0 0 33 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.890 108.6 55.8 -67.6 -38.4 81.9 40.7 7.2 10 12 A F H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 5,-0.2 0.974 111.5 42.3 -56.2 -57.0 78.8 40.9 9.4 11 13 A V H X S+ 0 0 26 -4,-2.1 4,-2.8 1,-0.2 5,-0.2 0.926 115.3 50.5 -55.8 -48.0 77.0 43.2 7.0 12 14 A S H X S+ 0 0 68 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.904 109.6 50.5 -57.6 -45.4 78.1 41.2 4.0 13 15 A T H X S+ 0 0 22 -4,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.928 114.2 44.3 -58.8 -48.7 77.0 37.9 5.6 14 16 A I H X S+ 0 0 0 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.895 111.0 52.1 -64.9 -44.9 73.5 39.3 6.3 15 17 A L H X S+ 0 0 27 -4,-2.8 4,-0.7 1,-0.2 -1,-0.2 0.878 110.9 48.8 -62.1 -37.1 73.0 41.0 3.0 16 18 A T H >X S+ 0 0 77 -4,-2.0 4,-1.3 -5,-0.2 3,-0.9 0.885 106.6 56.0 -68.9 -38.8 73.8 37.7 1.2 17 19 A F H 3X S+ 0 0 19 -4,-1.8 4,-2.7 1,-0.3 3,-0.3 0.876 98.8 61.5 -61.8 -36.5 71.4 35.8 3.4 18 20 A W H 3< S+ 0 0 7 -4,-1.8 -1,-0.3 1,-0.2 4,-0.3 0.845 112.9 37.8 -57.5 -32.8 68.7 38.2 2.3 19 21 A N H << S+ 0 0 107 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.600 123.3 39.0 -94.9 -14.9 69.3 36.9 -1.2 20 22 A T H < S+ 0 0 84 -4,-1.3 -3,-0.2 -3,-0.3 -2,-0.2 0.785 129.9 17.8-104.8 -35.6 70.0 33.2 -0.5 21 23 A D S < S+ 0 0 80 -4,-2.7 2,-0.1 -5,-0.2 -2,-0.1 -0.182 77.3 165.0-134.3 45.7 67.5 32.2 2.3 22 24 A R - 0 0 124 -4,-0.3 2,-0.2 1,-0.1 -4,-0.1 -0.387 26.1-144.4 -64.8 130.1 64.8 34.9 2.3 23 25 A R - 0 0 79 162,-0.2 2,-0.4 -2,-0.1 166,-0.1 -0.496 17.5-130.1 -88.2 167.7 61.6 34.1 4.1 24 26 A D + 0 0 105 -2,-0.2 3,-0.1 5,-0.0 5,-0.0 -0.973 32.3 157.6-130.4 136.7 58.3 35.3 2.8 25 27 A F > - 0 0 26 -2,-0.4 3,-2.2 1,-0.1 4,-0.1 -0.978 46.4-117.1-148.5 143.8 55.3 37.2 4.3 26 28 A P G > S+ 0 0 35 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.847 111.6 60.7 -51.4 -40.4 52.6 39.3 2.6 27 29 A W G > S+ 0 0 19 1,-0.3 3,-0.7 2,-0.1 12,-0.0 0.533 90.2 70.3 -69.0 -5.2 53.6 42.5 4.3 28 30 A R G < S+ 0 0 30 -3,-2.2 -1,-0.3 1,-0.2 157,-0.0 0.409 94.5 59.5 -88.6 4.8 57.1 42.2 2.8 29 31 A H G < S+ 0 0 138 -3,-2.0 2,-0.3 -4,-0.1 -1,-0.2 -0.006 95.8 67.9-121.2 27.1 55.4 43.1 -0.5 30 32 A T < - 0 0 41 -3,-0.7 0, 0.0 1,-0.1 0, 0.0 -0.971 47.4-167.9-143.6 156.7 53.9 46.5 0.3 31 33 A R + 0 0 199 -2,-0.3 -1,-0.1 103,-0.0 3,-0.0 0.187 47.4 127.9-126.1 9.5 55.1 50.0 1.0 32 34 A D > - 0 0 74 1,-0.2 4,-2.2 2,-0.0 5,-0.2 -0.574 55.4-144.1 -69.7 126.8 51.9 51.5 2.2 33 35 A P H > S+ 0 0 27 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.870 96.9 53.7 -59.2 -40.2 52.8 53.1 5.6 34 36 A Y H > S+ 0 0 11 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.935 110.0 46.1 -61.7 -48.3 49.4 52.2 7.1 35 37 A V H > S+ 0 0 16 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.921 114.3 47.5 -62.0 -46.5 49.7 48.5 6.2 36 38 A I H X S+ 0 0 3 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.950 115.6 44.2 -61.0 -50.8 53.3 48.3 7.5 37 39 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.928 116.5 45.7 -60.2 -48.4 52.6 50.1 10.8 38 40 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.915 112.2 51.7 -63.6 -41.8 49.3 48.2 11.5 39 41 A T H X S+ 0 0 0 -4,-2.7 4,-2.0 -5,-0.3 -1,-0.2 0.912 107.8 51.7 -62.0 -42.1 50.9 44.9 10.6 40 42 A E H < S+ 0 0 13 -4,-2.4 4,-0.5 1,-0.2 -1,-0.2 0.871 111.5 48.6 -62.7 -34.3 53.8 45.5 13.0 41 43 A I H >< S+ 0 0 3 -4,-1.7 3,-0.9 1,-0.2 -2,-0.2 0.903 110.4 49.6 -71.8 -40.5 51.3 46.3 15.7 42 44 A L H 3< S+ 0 0 2 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.810 102.2 64.2 -66.9 -30.5 49.3 43.1 15.0 43 45 A L T >< S+ 0 0 36 -4,-2.0 3,-1.5 -5,-0.2 -1,-0.2 0.680 78.3 107.6 -68.1 -19.2 52.5 41.0 15.1 44 46 A R T < S+ 0 0 66 -3,-0.9 3,-0.1 -4,-0.5 -3,-0.0 -0.373 90.3 2.9 -64.0 136.3 53.0 41.8 18.8 45 47 A R T 3 S+ 0 0 209 1,-0.2 -1,-0.3 -2,-0.1 2,-0.2 0.681 126.1 63.5 63.4 19.6 52.3 38.9 21.2 46 48 A T S < S- 0 0 35 -3,-1.5 2,-0.3 38,-0.0 -1,-0.2 -0.764 85.1 -86.3-149.4-164.5 51.6 36.5 18.3 47 49 A T >> - 0 0 74 -2,-0.2 4,-1.8 -3,-0.1 3,-0.6 -0.851 26.3-118.6-119.7 156.4 53.2 34.9 15.3 48 50 A A H 3> S+ 0 0 28 -2,-0.3 4,-2.7 1,-0.3 5,-0.2 0.846 115.1 58.5 -54.9 -37.8 53.8 35.8 11.7 49 51 A G H 3> S+ 0 0 41 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.883 104.2 49.9 -61.7 -40.2 51.7 32.8 10.7 50 52 A H H <> S+ 0 0 90 -3,-0.6 4,-0.6 2,-0.2 -2,-0.2 0.928 114.0 43.6 -65.0 -46.5 48.7 34.1 12.6 51 53 A V H >X S+ 0 0 0 -4,-1.8 4,-1.7 1,-0.2 3,-1.3 0.908 109.3 57.6 -65.6 -41.5 48.8 37.6 11.1 52 54 A K H 3X S+ 0 0 97 -4,-2.7 4,-0.6 1,-0.3 -1,-0.2 0.873 103.3 56.0 -56.0 -37.6 49.4 36.2 7.7 53 55 A K H 3< S+ 0 0 161 -4,-1.5 -1,-0.3 1,-0.2 4,-0.2 0.672 115.7 33.8 -72.5 -18.6 46.2 34.2 8.0 54 56 A I H S+ 0 0 178 -4,-0.2 4,-2.0 2,-0.2 3,-0.3 0.884 116.2 56.1 -71.2 -37.5 40.4 39.9 5.0 58 60 A F H X S+ 0 0 7 -4,-2.9 4,-3.1 1,-0.2 -2,-0.2 0.945 111.0 40.7 -61.1 -49.1 41.8 42.4 7.5 59 61 A F H < S+ 0 0 26 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.605 111.6 55.6 -80.7 -7.6 43.2 44.8 4.9 60 62 A V H < S+ 0 0 99 -4,-0.7 3,-0.3 -3,-0.3 -1,-0.2 0.860 116.8 38.2 -84.1 -39.2 40.3 44.5 2.5 61 63 A K H < S+ 0 0 81 -4,-2.0 2,-0.8 1,-0.3 -2,-0.2 0.908 124.3 38.3 -76.0 -45.4 38.0 45.5 5.4 62 64 A Y < + 0 0 1 -4,-3.1 -1,-0.3 -5,-0.2 3,-0.1 -0.777 65.2 163.7-110.6 87.4 40.2 48.1 7.0 63 65 A K - 0 0 131 -2,-0.8 2,-0.3 -3,-0.3 -1,-0.2 0.662 68.3 -10.0 -77.7 -17.4 42.0 49.9 4.1 64 66 A C S >> S- 0 0 33 -3,-0.1 4,-1.3 -30,-0.1 3,-0.6 -0.940 86.3 -76.8-164.3-179.6 43.1 52.8 6.2 65 67 A F H 3> S+ 0 0 2 41,-0.4 4,-3.0 -2,-0.3 5,-0.2 0.832 122.1 62.8 -60.7 -34.2 42.7 54.5 9.6 66 68 A E H 3> S+ 0 0 117 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.887 102.1 51.2 -58.6 -39.5 39.3 55.9 8.7 67 69 A D H <> S+ 0 0 33 -3,-0.6 4,-0.6 2,-0.2 -1,-0.2 0.879 112.1 46.4 -65.8 -38.9 38.0 52.4 8.3 68 70 A I H >< S+ 0 0 1 -4,-1.3 3,-1.0 1,-0.2 -2,-0.2 0.950 110.6 51.8 -68.5 -48.2 39.3 51.4 11.7 69 71 A L H 3< S+ 0 0 45 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.781 109.5 49.1 -61.8 -29.4 38.0 54.6 13.5 70 72 A K H 3< S+ 0 0 152 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.605 95.2 89.0 -86.7 -11.6 34.4 54.1 12.1 71 73 A T S << S- 0 0 9 -3,-1.0 5,-0.0 -4,-0.6 23,-0.0 -0.705 86.3-108.7 -91.5 136.1 34.2 50.5 13.2 72 74 A P > - 0 0 65 0, 0.0 4,-2.0 0, 0.0 3,-0.3 -0.239 25.3-121.8 -57.4 148.2 32.9 49.5 16.7 73 75 A K H > S+ 0 0 64 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.915 112.2 53.7 -59.0 -44.7 35.6 48.2 19.0 74 76 A S H > S+ 0 0 80 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.815 107.6 51.2 -61.1 -32.5 33.7 44.9 19.5 75 77 A E H > S+ 0 0 74 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.922 110.7 47.2 -71.4 -44.1 33.6 44.4 15.7 76 78 A I H X S+ 0 0 1 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.954 111.2 52.6 -59.9 -48.5 37.3 44.9 15.3 77 79 A A H < S+ 0 0 4 -4,-2.8 3,-0.5 1,-0.2 -1,-0.2 0.893 107.8 51.3 -53.5 -45.0 38.0 42.6 18.2 78 80 A K H >< S+ 0 0 153 -4,-1.8 3,-1.2 1,-0.2 4,-0.3 0.918 107.0 54.3 -58.9 -45.3 35.9 39.9 16.5 79 81 A D H 3< S+ 0 0 43 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.756 119.1 32.6 -62.6 -26.3 37.8 40.3 13.3 80 82 A I T >< S+ 0 0 0 -4,-1.4 3,-1.2 -3,-0.5 4,-0.3 0.102 78.8 116.4-119.3 21.9 41.1 39.7 15.0 81 83 A K G X + 0 0 147 -3,-1.2 3,-2.4 1,-0.3 5,-0.3 0.886 66.6 72.0 -55.7 -38.6 40.1 37.3 17.8 82 84 A E G 3 S+ 0 0 112 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.779 95.5 48.5 -47.7 -38.6 42.4 34.7 16.1 83 85 A I G < S- 0 0 8 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.424 111.6-123.3 -87.5 2.5 45.6 36.4 17.2 84 86 A G S < S+ 0 0 30 -3,-2.4 -1,-0.2 -4,-0.3 5,-0.1 0.063 86.5 61.5 80.9 166.9 44.5 36.9 20.8 85 87 A L > + 0 0 94 1,-0.1 4,-2.6 3,-0.1 5,-0.2 0.790 64.7 161.8 45.4 33.0 44.1 39.8 23.2 86 88 A S H > + 0 0 16 -5,-0.3 4,-2.6 1,-0.2 5,-0.2 0.840 64.5 47.2 -50.8 -46.4 41.5 41.0 20.6 87 89 A N H > S+ 0 0 85 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.928 114.3 46.6 -66.4 -43.5 39.7 43.6 22.8 88 90 A Q H > S+ 0 0 141 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.884 115.4 47.6 -63.6 -38.5 42.9 45.1 24.1 89 91 A R H X S+ 0 0 16 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.895 109.6 52.5 -69.7 -40.9 44.3 45.3 20.5 90 92 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 5,-0.2 0.926 108.0 51.2 -61.2 -45.1 41.0 46.8 19.1 91 93 A E H X S+ 0 0 102 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.909 112.5 47.0 -58.7 -43.4 41.1 49.5 21.7 92 94 A Q H X S+ 0 0 60 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.884 109.2 53.1 -67.0 -41.1 44.7 50.3 20.8 93 95 A L H X S+ 0 0 1 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.915 110.1 48.4 -61.5 -42.3 44.0 50.3 17.1 94 96 A K H X S+ 0 0 36 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.884 110.5 50.6 -66.7 -38.4 41.2 52.8 17.5 95 97 A E H X S+ 0 0 88 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.938 112.2 46.9 -64.9 -44.9 43.3 55.1 19.6 96 98 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.916 112.9 49.8 -60.6 -43.9 46.1 55.1 17.1 97 99 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 5,-0.3 0.897 107.5 55.2 -62.1 -40.0 43.6 55.7 14.3 98 100 A R H X S+ 0 0 98 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.881 110.4 44.6 -61.6 -39.6 42.1 58.6 16.2 99 101 A V H X>S+ 0 0 26 -4,-1.8 4,-2.7 2,-0.2 5,-0.6 0.903 113.1 49.2 -72.4 -42.9 45.5 60.3 16.5 100 102 A V H X5S+ 0 0 0 -4,-2.3 6,-2.6 3,-0.2 4,-1.3 0.864 117.5 41.9 -64.5 -35.8 46.5 59.8 12.9 101 103 A I H X5S+ 0 0 45 -4,-2.3 4,-0.7 4,-0.2 -2,-0.2 0.939 120.2 41.5 -75.0 -50.2 43.1 61.1 11.7 102 104 A N H <5S+ 0 0 113 -4,-2.4 -2,-0.2 -5,-0.3 -3,-0.2 0.805 131.4 23.3 -68.0 -32.2 42.9 64.0 14.1 103 105 A D H <5S+ 0 0 113 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.754 129.5 32.0-108.9 -30.7 46.6 65.0 13.8 104 106 A Y H >< - 0 0 84 -2,-1.2 4,-2.6 1,-0.2 3,-0.2 -0.975 67.9-141.5-143.0 125.5 59.3 61.6 10.3 112 114 A R H > S+ 0 0 93 -2,-0.4 4,-2.8 1,-0.2 5,-0.2 0.930 101.7 42.5 -49.1 -63.8 61.0 59.6 13.1 113 115 A K H > S+ 0 0 169 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.800 114.4 53.0 -58.0 -29.9 59.9 61.6 16.1 114 116 A A H 4 S+ 0 0 11 -3,-0.2 3,-0.5 2,-0.2 4,-0.3 0.945 113.1 42.7 -70.4 -47.4 56.4 62.0 14.8 115 117 A I H >< S+ 0 0 0 -4,-2.6 3,-2.7 1,-0.2 -2,-0.2 0.964 108.9 58.0 -61.4 -52.9 56.0 58.3 14.3 116 118 A L H 3< S+ 0 0 59 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.723 104.3 53.4 -51.1 -26.5 57.6 57.3 17.6 117 119 A D T 3< S+ 0 0 136 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.514 82.0 111.7 -91.1 -4.2 55.0 59.4 19.5 118 120 A L S X S- 0 0 6 -3,-2.7 3,-2.0 -4,-0.3 -22,-0.1 -0.403 86.4 -84.3 -67.3 146.9 52.0 57.7 17.9 119 121 A P T 3 S+ 0 0 33 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.250 112.5 8.3 -54.4 131.0 50.0 55.5 20.3 120 122 A G T 3 S+ 0 0 28 1,-0.2 2,-0.5 -3,-0.1 5,-0.1 0.446 96.7 128.7 78.4 0.9 51.4 52.0 20.7 121 123 A V < + 0 0 17 -3,-2.0 -1,-0.2 -6,-0.2 2,-0.2 -0.787 31.3 177.9 -97.9 130.1 54.5 52.7 18.7 122 124 A G > - 0 0 33 -2,-0.5 4,-2.4 -3,-0.1 5,-0.2 -0.520 49.3 -81.6-113.2-175.4 58.0 51.9 20.2 123 125 A K H > S+ 0 0 84 1,-0.2 4,-1.6 2,-0.2 18,-0.1 0.818 126.1 50.9 -59.5 -34.6 61.5 52.2 18.8 124 126 A Y H > S+ 0 0 49 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.921 111.9 44.3 -70.9 -45.6 61.2 48.9 16.8 125 127 A T H > S+ 0 0 4 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.911 112.1 53.3 -66.3 -41.6 58.0 49.7 15.1 126 128 A C H X S+ 0 0 2 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.901 109.8 49.3 -58.5 -41.1 59.1 53.3 14.3 127 129 A A H X S+ 0 0 7 -4,-1.6 4,-2.6 -5,-0.2 5,-0.3 0.895 109.4 52.2 -65.3 -40.4 62.2 51.8 12.7 128 130 A A H X>S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 5,-0.6 0.903 111.4 45.6 -63.6 -43.2 60.1 49.3 10.7 129 131 A V H X>S+ 0 0 0 -4,-2.5 4,-1.7 3,-0.2 5,-1.6 0.949 114.4 47.8 -66.1 -48.0 57.9 52.1 9.3 130 132 A M H <5S+ 0 0 11 -4,-2.4 6,-3.0 -5,-0.2 4,-0.2 0.911 123.1 33.3 -58.5 -45.9 60.8 54.4 8.4 131 133 A C H X5S+ 0 0 4 -4,-2.6 4,-1.1 4,-0.3 50,-0.2 0.972 126.4 35.0 -76.5 -58.7 62.8 51.6 6.7 132 134 A L H <5S+ 0 0 26 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.854 131.0 29.0 -68.5 -37.2 60.1 49.4 5.1 133 135 A A T < - 0 0 35 -2,-0.7 4,-2.2 -18,-0.1 3,-0.5 -0.619 63.6 -79.7-121.3-175.3 64.4 43.4 18.7 143 145 A A H > S+ 0 0 62 1,-0.2 4,-1.9 -2,-0.2 -2,-0.0 0.820 129.6 54.3 -58.9 -32.8 65.5 40.7 21.1 144 146 A N H > S+ 0 0 61 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.868 107.3 49.9 -70.3 -34.9 66.6 38.5 18.2 145 147 A F H > S+ 0 0 5 -3,-0.5 4,-2.1 1,-0.2 -2,-0.2 0.913 109.4 53.0 -66.9 -43.8 68.8 41.2 16.8 146 148 A V H X S+ 0 0 9 -4,-2.2 4,-3.1 1,-0.2 -2,-0.2 0.904 104.6 56.5 -57.6 -43.3 70.3 41.7 20.2 147 149 A R H X S+ 0 0 33 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.911 108.0 45.3 -57.2 -47.1 71.1 37.9 20.4 148 150 A V H X S+ 0 0 1 -4,-1.6 4,-3.2 2,-0.2 5,-0.4 0.907 114.3 49.1 -65.0 -41.8 73.2 37.9 17.2 149 151 A I H X>S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 5,-1.2 0.927 110.8 50.5 -62.7 -45.9 75.0 41.1 18.3 150 152 A N H X5S+ 0 0 35 -4,-3.1 4,-0.8 -5,-0.2 -2,-0.2 0.941 118.3 38.5 -56.6 -49.6 75.8 39.6 21.7 151 153 A R H <5S+ 0 0 36 -4,-2.4 62,-2.8 -5,-0.2 -2,-0.2 0.936 122.1 39.0 -67.9 -51.8 77.1 36.4 20.2 152 154 A Y H <5S+ 0 0 3 -4,-3.2 60,-2.3 60,-0.2 -3,-0.2 0.940 129.8 25.7 -68.6 -52.0 79.0 37.8 17.2 153 155 A F H <5S+ 0 0 16 -4,-1.9 -3,-0.2 -5,-0.4 5,-0.2 0.854 83.8 160.7 -83.7 -35.7 80.5 40.9 18.6 154 156 A G ><< + 0 0 1 -5,-1.2 3,-2.3 -4,-0.8 -1,-0.1 -0.100 33.4 88.7 49.1-145.4 80.6 39.9 22.3 155 157 A G G > S- 0 0 57 1,-0.3 3,-1.2 2,-0.2 4,-0.3 -0.352 113.8 -5.7 59.3-132.6 83.0 41.9 24.4 156 158 A S G 3 S+ 0 0 97 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.508 141.3 54.0 -72.4 -2.8 81.3 45.0 25.8 157 159 A Y G X S+ 0 0 57 -3,-2.3 3,-0.8 -7,-0.1 -1,-0.2 0.511 79.7 93.7-105.7 -8.3 78.2 44.1 23.7 158 160 A E T < S+ 0 0 67 -3,-1.2 -2,-0.1 1,-0.2 -1,-0.1 0.754 97.9 27.3 -56.8 -29.6 77.8 40.6 25.0 159 161 A N T 3 S+ 0 0 141 -4,-0.3 -1,-0.2 -3,-0.1 2,-0.1 0.333 95.5 107.1-119.3 9.1 75.4 41.5 27.7 160 162 A L < - 0 0 39 -3,-0.8 2,-0.2 -14,-0.1 -10,-0.1 -0.488 46.7-164.1 -85.5 157.0 73.7 44.6 26.4 161 163 A N > - 0 0 64 -2,-0.1 3,-2.3 -11,-0.0 6,-0.3 -0.741 43.6 -80.6-129.8-179.8 70.1 44.7 25.2 162 164 A Y T 3 S+ 0 0 95 1,-0.3 -21,-0.1 -2,-0.2 -2,-0.0 0.455 121.6 70.4 -67.9 4.3 68.0 47.1 23.1 163 165 A N T 3 S+ 0 0 112 4,-0.0 2,-0.6 5,-0.0 -1,-0.3 0.405 84.3 85.9 -94.7 -0.1 67.4 49.3 26.2 164 166 A H S X> S- 0 0 74 -3,-2.3 4,-1.7 1,-0.1 3,-0.9 -0.906 70.2-152.6-104.0 119.6 71.1 50.2 26.0 165 167 A K H 3> S+ 0 0 165 -2,-0.6 4,-2.5 1,-0.3 5,-0.2 0.824 94.7 63.5 -59.8 -31.8 71.9 53.1 23.6 166 168 A A H 3> S+ 0 0 54 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.854 105.4 45.3 -61.7 -35.7 75.4 51.8 23.0 167 169 A L H <> S+ 0 0 0 -3,-0.9 4,-2.0 -6,-0.3 -1,-0.2 0.879 112.9 48.9 -75.9 -37.9 73.8 48.7 21.4 168 170 A W H X S+ 0 0 21 -4,-1.7 4,-2.4 -7,-0.2 -2,-0.2 0.844 108.6 54.8 -71.0 -31.4 71.3 50.6 19.3 169 171 A E H X S+ 0 0 132 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.906 107.9 48.4 -67.8 -41.2 74.1 53.0 18.1 170 172 A L H X S+ 0 0 6 -4,-1.4 4,-1.1 2,-0.2 3,-0.2 0.942 111.3 50.4 -62.4 -47.0 76.2 50.0 16.9 171 173 A A H >X S+ 0 0 0 -4,-2.0 4,-1.1 1,-0.2 3,-0.9 0.924 108.2 54.3 -56.1 -44.9 73.1 48.6 15.1 172 174 A E H 3< S+ 0 0 45 -4,-2.4 3,-0.4 1,-0.3 -1,-0.2 0.868 107.9 48.5 -57.6 -39.8 72.6 52.0 13.5 173 175 A T H 3< S+ 0 0 100 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.640 106.0 58.5 -77.7 -14.0 76.1 52.1 12.1 174 176 A L H << S+ 0 0 5 -4,-1.1 -1,-0.2 -3,-0.9 -2,-0.2 0.708 79.3 102.7 -85.9 -22.2 75.8 48.6 10.7 175 177 A V S < S- 0 0 3 -4,-1.1 2,-0.3 -3,-0.4 5,-0.1 -0.478 72.8-134.5 -66.0 117.7 72.8 49.5 8.5 176 178 A P > - 0 0 28 0, 0.0 3,-1.9 0, 0.0 7,-0.2 -0.569 21.9-111.5 -77.0 131.2 74.0 49.9 4.9 177 179 A G T 3 S+ 0 0 58 -2,-0.3 -41,-0.1 1,-0.3 0, 0.0 -0.339 101.0 15.5 -61.4 138.5 72.8 52.9 3.1 178 180 A G T 3 S+ 0 0 87 -43,-0.2 -1,-0.3 1,-0.1 4,-0.1 0.360 124.0 62.9 80.8 -7.7 70.4 52.1 0.3 179 181 A K <> + 0 0 94 -3,-1.9 4,-2.0 2,-0.1 -2,-0.2 -0.056 54.6 126.9-140.0 36.3 69.9 48.6 1.6 180 182 A C H > S+ 0 0 8 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.880 78.9 49.7 -61.0 -41.2 68.3 49.0 5.0 181 183 A R H > S+ 0 0 98 1,-0.2 4,-2.3 2,-0.2 5,-0.5 0.922 109.6 50.7 -63.9 -47.4 65.4 46.7 4.1 182 184 A D H > S+ 0 0 23 3,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.875 116.3 43.3 -56.9 -41.9 67.8 44.0 2.9 183 185 A F H X S+ 0 0 0 -4,-2.0 4,-2.6 -7,-0.2 5,-0.2 0.958 115.3 43.6 -71.9 -56.7 69.8 44.3 6.1 184 186 A N H X S+ 0 0 5 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.931 122.4 38.7 -57.7 -48.3 67.0 44.4 8.7 185 187 A L H X S+ 0 0 6 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.850 114.9 53.1 -72.8 -35.4 64.9 41.7 7.1 186 188 A G H X S+ 0 0 0 -4,-1.4 4,-2.6 -5,-0.5 -2,-0.2 0.902 111.9 46.8 -65.2 -37.7 68.0 39.6 6.2 187 189 A L H X S+ 0 0 1 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.875 108.5 54.5 -71.6 -36.6 69.1 39.8 9.8 188 190 A M H X S+ 0 0 40 -4,-1.9 4,-1.2 -5,-0.2 -2,-0.2 0.949 114.3 41.7 -59.9 -46.4 65.6 38.9 11.1 189 191 A D H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.883 113.9 51.6 -67.5 -42.0 65.7 35.8 8.9 190 192 A F H X>S+ 0 0 3 -4,-2.6 4,-2.7 1,-0.2 5,-1.3 0.927 107.6 52.4 -62.0 -46.1 69.3 34.9 9.8 191 193 A S H <5S+ 0 0 1 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.832 116.4 40.8 -60.5 -31.8 68.6 35.2 13.5 192 194 A A H <5S+ 0 0 44 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.850 124.7 32.9 -85.9 -36.9 65.7 32.8 13.2 193 195 A I H <5S+ 0 0 64 -4,-2.8 -3,-0.2 -5,-0.1 3,-0.2 0.856 135.5 10.8 -89.9 -39.4 67.2 30.3 10.7 194 196 A I T <5S+ 0 0 13 -4,-2.7 7,-2.9 -5,-0.3 2,-2.3 0.850 126.8 41.5-104.7 -70.7 70.9 30.2 11.6 195 197 A C S + 0 0 106 -7,-2.9 3,-2.3 1,-0.2 4,-0.4 -0.446 48.8 162.7 -91.2 62.3 73.7 26.5 13.6 202 204 A C G > + 0 0 27 -2,-1.4 3,-0.7 1,-0.3 6,-0.2 0.696 64.9 66.4 -53.5 -27.5 77.3 27.7 13.5 203 205 A E G 3 S+ 0 0 160 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.665 107.5 41.8 -71.9 -14.4 78.4 25.1 11.0 204 206 A K G < S+ 0 0 140 -3,-2.3 2,-0.3 -10,-0.1 -1,-0.2 0.398 93.5 108.9-107.7 -3.3 76.1 26.7 8.4 205 207 A C X - 0 0 23 -3,-0.7 3,-0.7 -4,-0.4 -3,-0.0 -0.595 58.1-152.7 -81.1 134.8 77.1 30.3 9.4 206 208 A G T 3 S+ 0 0 64 -2,-0.3 3,-0.2 1,-0.2 -1,-0.1 0.548 91.7 46.2 -83.0 -7.7 79.3 32.3 7.0 207 209 A M T >> + 0 0 6 1,-0.1 3,-1.3 2,-0.1 4,-1.0 0.130 69.3 116.9-120.8 21.7 80.9 34.5 9.6 208 210 A S T <4 + 0 0 22 -3,-0.7 -1,-0.1 1,-0.3 6,-0.1 0.770 67.2 70.1 -59.7 -26.0 81.9 31.9 12.2 209 211 A K T 34 S+ 0 0 183 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.806 110.6 29.3 -62.8 -32.3 85.5 32.8 11.7 210 212 A L T <4 S+ 0 0 55 -3,-1.3 2,-0.3 -204,-0.1 -1,-0.2 0.482 92.7 119.3-106.3 -6.2 85.2 36.2 13.3 211 213 A C X - 0 0 13 -4,-1.0 4,-0.6 1,-0.1 3,-0.2 -0.463 52.9-153.1 -69.3 123.4 82.4 35.4 15.7 212 214 A S H >> S+ 0 0 22 -60,-2.3 3,-1.6 -2,-0.3 4,-0.7 0.937 95.9 51.7 -56.9 -51.5 83.2 35.9 19.4 213 215 A Y H >4 S+ 0 0 92 -62,-2.8 3,-0.7 1,-0.3 -1,-0.2 0.813 101.5 60.8 -57.5 -34.8 80.7 33.2 20.5 214 216 A Y H >4 S+ 0 0 79 1,-0.2 3,-0.7 -3,-0.2 -1,-0.3 0.701 98.5 60.1 -68.2 -18.0 82.1 30.6 18.1 215 217 A E H << S+ 0 0 150 -3,-1.6 -1,-0.2 -4,-0.6 -2,-0.2 0.774 93.4 62.0 -79.2 -28.9 85.5 30.9 19.9 216 218 A K T << 0 0 133 -4,-0.7 -1,-0.2 -3,-0.7 -2,-0.2 0.317 360.0 360.0 -79.7 9.6 84.0 29.9 23.3 217 219 A C < 0 0 111 -3,-0.7 -2,-0.2 -4,-0.0 -1,-0.1 0.637 360.0 360.0-126.6 360.0 83.2 26.6 21.6