==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 08-FEB-11 3QNM . COMPND 2 MOLECULE: HALOACID DEHALOGENASE-LIKE HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR M.W.MATTHEW,U.A.RAMAGOPAL,R.TORO,M.DICKEY,J.M.SAUDER,C.D.POU . 231 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11261.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 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 . 13 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 3.9 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 0 0 2 0 1 0 1 1 0 0 1 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 PARALLEL 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 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 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 L 0 0 107 0, 0.0 229,-0.0 0, 0.0 230,-0.0 0.000 360.0 360.0 360.0 139.8 55.5 40.8 91.2 2 2 A K + 0 0 111 2,-0.0 2,-0.4 178,-0.0 228,-0.0 0.900 360.0 55.8 -64.6 -42.7 52.8 39.3 93.4 3 3 A Y + 0 0 9 1,-0.1 177,-0.2 227,-0.0 176,-0.1 -0.754 47.1 168.5 -97.9 142.3 51.5 37.0 90.7 4 4 A K S S+ 0 0 81 175,-3.2 118,-2.8 -2,-0.4 2,-0.5 0.534 71.6 49.1-110.7 -22.3 53.5 34.4 88.8 5 5 A N E -ab 122 180A 7 174,-2.3 176,-1.8 116,-0.2 2,-0.5 -0.978 60.4-166.4-130.7 125.1 50.6 32.6 87.1 6 6 A L E -ab 123 181A 0 116,-3.0 118,-3.0 -2,-0.5 2,-0.7 -0.946 6.5-162.8-112.5 121.0 47.6 34.0 85.2 7 7 A F E -ab 124 182A 0 174,-3.3 176,-3.2 -2,-0.5 2,-0.4 -0.899 12.4-168.5-106.3 114.8 44.7 31.7 84.5 8 8 A F E -ab 125 183A 0 116,-3.1 118,-2.6 -2,-0.7 176,-0.2 -0.860 19.9-133.8-104.0 135.1 42.5 33.0 81.8 9 9 A D - 0 0 13 174,-2.8 5,-0.2 -2,-0.4 118,-0.2 -0.436 20.2-148.9 -64.0 158.2 39.1 31.8 80.8 10 10 A L >>> + 0 0 0 116,-0.2 5,-2.2 3,-0.2 4,-2.0 0.889 68.4 71.8 -96.1 -61.4 38.9 31.4 77.0 11 11 A D B 345S-f 15 0B 31 1,-0.3 174,-0.2 2,-0.2 5,-0.2 -0.470 121.0 -8.9 -76.8 119.5 35.3 32.1 75.7 12 12 A D T 345S+ 0 0 27 3,-3.0 -1,-0.3 -2,-0.4 4,-0.1 0.552 131.0 69.3 67.8 13.3 34.3 35.8 75.9 13 13 A T T <45S- 0 0 0 -3,-1.6 -2,-0.2 2,-0.3 -3,-0.2 0.617 126.8 -8.8-111.4 -58.5 37.4 36.5 77.9 14 14 A I T <5S+ 0 0 1 -4,-2.0 93,-2.7 -5,-0.2 2,-0.3 0.795 132.6 54.3-102.9 -52.5 40.1 36.1 75.3 15 15 A W B + 0 0 4 89,-2.3 4,-3.1 -2,-0.3 5,-0.3 -0.411 46.9 160.9 -77.6 68.4 35.1 36.5 71.0 17 17 A F H > + 0 0 56 -2,-2.3 4,-3.4 1,-0.2 5,-0.4 0.928 66.9 49.7 -61.0 -50.2 32.8 33.5 71.5 18 18 A S H > S+ 0 0 65 -3,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.934 118.5 40.0 -57.6 -45.1 29.4 35.4 71.4 19 19 A R H > S+ 0 0 188 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.924 118.9 45.9 -65.0 -47.9 30.3 37.2 68.2 20 20 A N H X S+ 0 0 6 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.878 114.6 47.8 -67.8 -37.5 32.0 34.2 66.6 21 21 A A H X S+ 0 0 0 -4,-3.4 4,-3.2 -5,-0.3 5,-0.3 0.905 109.7 51.9 -71.3 -43.4 29.2 31.8 67.5 22 22 A R H X S+ 0 0 84 -4,-2.1 4,-2.4 -5,-0.4 5,-0.2 0.950 111.4 48.2 -57.4 -47.4 26.4 34.1 66.3 23 23 A D H X S+ 0 0 78 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.909 114.4 46.5 -56.1 -44.9 28.2 34.5 63.0 24 24 A T H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.940 111.1 49.6 -67.6 -48.6 28.6 30.7 62.7 25 25 A F H X S+ 0 0 2 -4,-3.2 4,-2.8 1,-0.2 -1,-0.2 0.902 112.0 50.4 -57.8 -41.4 25.0 29.8 63.7 26 26 A E H X S+ 0 0 67 -4,-2.4 4,-2.6 -5,-0.3 -1,-0.2 0.915 108.5 50.9 -64.6 -41.7 23.8 32.3 61.1 27 27 A E H X S+ 0 0 102 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.915 114.8 43.3 -58.7 -43.8 26.0 30.9 58.3 28 28 A V H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.902 110.5 55.4 -73.2 -39.4 24.7 27.4 59.1 29 29 A Y H <>S+ 0 0 0 -4,-2.8 5,-2.2 -5,-0.2 6,-0.2 0.945 111.7 44.3 -51.6 -49.0 21.1 28.6 59.4 30 30 A Q H ><5S+ 0 0 87 -4,-2.6 3,-1.5 1,-0.2 -2,-0.2 0.887 108.2 58.3 -68.0 -37.6 21.3 30.1 55.9 31 31 A K H 3<5S+ 0 0 131 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.904 109.8 43.7 -55.5 -44.1 23.1 27.1 54.5 32 32 A Y T 3<5S- 0 0 37 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.239 111.3-120.0 -90.3 13.6 20.1 24.8 55.5 33 33 A S T X 5 + 0 0 61 -3,-1.5 3,-1.8 1,-0.1 -3,-0.2 0.903 46.2 171.3 51.1 48.5 17.5 27.3 54.3 34 34 A F G >>< + 0 0 1 -5,-2.2 4,-2.0 1,-0.3 3,-1.9 0.586 60.0 84.8 -70.9 -9.6 16.1 27.6 57.8 35 35 A D G 34 S+ 0 0 97 1,-0.3 -1,-0.3 -6,-0.2 -2,-0.1 0.693 81.2 68.4 -61.3 -15.1 13.8 30.5 56.8 36 36 A R G <4 S+ 0 0 156 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.768 113.5 24.9 -68.8 -25.3 11.6 27.6 55.7 37 37 A Y T <4 S+ 0 0 76 -3,-1.9 2,-0.3 -4,-0.1 -2,-0.2 0.614 123.1 44.2-115.1 -21.4 11.1 26.7 59.4 38 38 A F S < S- 0 0 5 -4,-2.0 3,-0.1 1,-0.1 -1,-0.1 -0.874 73.5-124.8-127.3 157.5 11.6 29.9 61.4 39 39 A D S S- 0 0 147 -2,-0.3 2,-0.3 1,-0.2 -4,-0.1 0.737 89.7 -24.1 -71.4 -24.4 10.5 33.5 60.9 40 40 A S S > S- 0 0 46 -6,-0.1 4,-1.8 1,-0.1 3,-0.2 -0.969 71.5 -88.4-174.1 166.0 14.2 34.7 61.1 41 41 A F H > S+ 0 0 7 -2,-0.3 4,-3.4 1,-0.2 5,-0.2 0.915 125.0 55.5 -57.3 -41.3 17.6 33.8 62.4 42 42 A D H > S+ 0 0 75 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.859 101.7 55.7 -66.1 -29.6 16.8 35.5 65.6 43 43 A H H > S+ 0 0 62 -3,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.970 115.0 41.2 -60.3 -50.8 13.6 33.4 66.1 44 44 A Y H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.935 116.4 47.4 -56.4 -52.9 15.9 30.3 65.8 45 45 A Y H X S+ 0 0 12 -4,-3.4 4,-2.9 1,-0.2 -1,-0.2 0.843 107.4 54.1 -71.9 -33.3 18.8 31.7 67.9 46 46 A T H X S+ 0 0 86 -4,-2.4 4,-1.8 -5,-0.2 -1,-0.2 0.905 112.8 45.1 -65.0 -41.3 16.7 32.9 70.8 47 47 A L H X S+ 0 0 26 -4,-1.5 4,-1.9 -5,-0.3 5,-0.3 0.937 113.7 50.2 -64.2 -47.5 15.2 29.4 71.1 48 48 A Y H X S+ 0 0 5 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.946 112.1 47.2 -54.4 -49.8 18.6 27.8 70.7 49 49 A Q H X S+ 0 0 86 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.862 106.4 57.2 -65.7 -35.2 20.2 30.0 73.4 50 50 A R H X S+ 0 0 130 -4,-1.8 4,-1.4 1,-0.2 -1,-0.2 0.955 115.8 35.0 -63.3 -49.1 17.4 29.5 75.9 51 51 A R H X S+ 0 0 33 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.878 114.4 57.7 -72.5 -37.0 17.8 25.8 76.0 52 52 A N H X S+ 0 0 24 -4,-2.7 4,-2.3 -5,-0.3 5,-0.2 0.908 104.9 51.8 -60.7 -43.0 21.6 25.8 75.5 53 53 A T H X S+ 0 0 92 -4,-2.4 4,-1.1 1,-0.2 -1,-0.2 0.925 111.4 47.1 -56.9 -47.4 22.0 27.9 78.6 54 54 A E H X S+ 0 0 84 -4,-1.4 4,-1.7 -5,-0.2 3,-0.2 0.891 111.2 53.4 -58.3 -43.5 19.9 25.4 80.6 55 55 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.869 101.0 56.5 -66.3 -38.9 21.9 22.5 79.2 56 56 A W H X S+ 0 0 66 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.853 108.2 50.0 -65.9 -29.2 25.3 23.8 80.1 57 57 A L H X S+ 0 0 120 -4,-1.1 4,-1.1 -3,-0.2 -1,-0.2 0.902 109.8 49.7 -69.0 -42.6 24.2 24.0 83.7 58 58 A E H <>S+ 0 0 59 -4,-1.7 5,-3.1 2,-0.2 6,-0.5 0.907 110.8 51.2 -61.5 -41.0 22.8 20.4 83.6 59 59 A Y H ><5S+ 0 0 31 -4,-2.7 3,-1.9 1,-0.2 -2,-0.2 0.953 107.7 50.8 -60.7 -50.7 26.2 19.3 82.1 60 60 A G H 3<5S+ 0 0 28 -4,-2.2 99,-0.3 1,-0.3 -1,-0.2 0.721 112.1 49.3 -60.0 -20.6 28.1 21.0 84.9 61 61 A E T 3<5S- 0 0 138 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.424 117.0-114.0 -97.5 -2.4 25.9 19.2 87.4 62 62 A G T < 5S+ 0 0 59 -3,-1.9 -3,-0.2 -4,-0.4 -2,-0.1 0.786 80.6 124.0 73.5 30.5 26.4 15.8 85.7 63 63 A K S - 0 0 79 -2,-0.3 4,-2.9 1,-0.1 5,-0.2 -0.351 34.3-106.0 -74.6 164.7 26.6 13.7 79.0 66 66 A K H > S+ 0 0 36 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.922 124.1 52.3 -57.2 -40.7 28.6 15.9 76.6 67 67 A E H > S+ 0 0 132 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.906 111.1 44.6 -64.8 -41.6 27.0 13.8 73.8 68 68 A E H > S+ 0 0 58 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.882 109.8 57.0 -70.3 -37.0 23.4 14.3 75.1 69 69 A L H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.953 112.1 41.7 -52.9 -51.4 24.2 18.0 75.6 70 70 A N H X S+ 0 0 27 -4,-2.3 4,-1.5 2,-0.2 5,-0.3 0.917 112.8 52.4 -69.7 -42.3 25.1 18.3 71.9 71 71 A R H X S+ 0 0 107 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.958 115.2 41.4 -57.1 -49.8 22.3 16.2 70.6 72 72 A Q H X S+ 0 0 38 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.864 108.8 56.6 -69.9 -37.5 19.7 18.2 72.5 73 73 A R H < S+ 0 0 12 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.868 111.8 40.7 -74.2 -28.9 21.0 21.7 71.9 74 74 A F H < S+ 0 0 3 -4,-1.5 4,-0.4 -5,-0.2 -1,-0.2 0.747 120.3 45.1 -83.8 -20.4 21.0 21.5 68.1 75 75 A F H >X S+ 0 0 15 -4,-1.2 4,-2.3 -5,-0.3 3,-0.6 0.845 95.3 76.9 -89.0 -33.7 17.7 19.6 67.9 76 76 A Y H 3X S+ 0 0 49 -4,-2.8 4,-2.1 1,-0.2 5,-0.1 0.843 93.5 46.9 -48.2 -52.3 15.7 21.7 70.4 77 77 A P H 3> S+ 0 0 0 0, 0.0 4,-0.6 0, 0.0 -1,-0.2 0.880 113.1 50.5 -63.9 -35.2 15.0 24.8 68.2 78 78 A L H X4>S+ 0 0 1 -3,-0.6 5,-2.5 -4,-0.4 3,-1.2 0.929 112.0 45.3 -65.0 -48.0 13.9 22.6 65.3 79 79 A Q H ><5S+ 0 0 86 -4,-2.3 3,-1.5 1,-0.3 -1,-0.2 0.838 104.1 65.6 -66.7 -26.9 11.5 20.5 67.5 80 80 A A H 3<5S+ 0 0 50 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.748 106.9 41.7 -63.5 -23.5 10.3 23.8 69.0 81 81 A V T <<5S- 0 0 43 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.107 127.3 -95.2-112.0 21.6 8.9 24.8 65.5 82 82 A G T < 5S+ 0 0 59 -3,-1.5 2,-0.8 1,-0.2 -3,-0.2 0.518 82.6 131.4 83.1 5.7 7.5 21.3 64.7 83 83 A V < - 0 0 27 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.2 -0.835 30.6-177.9 -92.8 112.5 10.4 20.0 62.7 84 84 A E + 0 0 128 -2,-0.8 2,-1.1 -3,-0.1 3,-0.1 0.002 35.5 129.7 -99.6 27.9 11.1 16.5 64.1 85 85 A D > + 0 0 69 1,-0.2 4,-1.6 -10,-0.1 3,-0.1 -0.702 28.0 175.4 -93.2 94.4 14.1 15.8 61.9 86 86 A E H > S+ 0 0 112 -2,-1.1 4,-1.9 1,-0.2 -1,-0.2 0.794 80.4 57.2 -68.5 -31.1 16.9 14.6 64.1 87 87 A A H > S+ 0 0 47 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.875 104.7 51.6 -68.0 -36.7 19.2 13.9 61.2 88 88 A L H > S+ 0 0 8 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.925 109.2 50.3 -64.4 -42.9 18.8 17.5 60.0 89 89 A A H X S+ 0 0 4 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.885 110.4 50.8 -62.2 -38.3 19.8 18.7 63.5 90 90 A E H X S+ 0 0 118 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.918 109.4 48.6 -68.2 -43.2 22.8 16.3 63.4 91 91 A R H X S+ 0 0 105 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.898 111.0 53.0 -60.2 -42.1 24.0 17.6 60.0 92 92 A F H X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.940 108.9 48.2 -55.1 -50.1 23.6 21.2 61.3 93 93 A S H X S+ 0 0 18 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.866 107.1 55.8 -65.3 -37.4 25.8 20.5 64.3 94 94 A E H X S+ 0 0 106 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.924 110.7 45.5 -58.0 -44.7 28.5 18.8 62.2 95 95 A D H X S+ 0 0 35 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.881 111.2 52.7 -69.1 -37.1 28.7 22.0 60.2 96 96 A F H X S+ 0 0 4 -4,-2.3 4,-3.0 1,-0.2 3,-0.4 0.952 111.4 46.0 -59.4 -49.2 28.7 24.2 63.2 97 97 A F H < S+ 0 0 46 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.813 110.1 54.0 -68.5 -27.1 31.6 22.3 64.8 98 98 A A H < S+ 0 0 54 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.832 119.6 33.4 -71.5 -31.1 33.5 22.3 61.5 99 99 A I H >X S+ 0 0 32 -4,-1.6 3,-2.2 -3,-0.4 4,-0.5 0.859 101.7 70.3 -94.0 -45.2 33.2 26.1 61.3 100 100 A I G >< S+ 0 0 1 -4,-3.0 3,-1.3 1,-0.3 -3,-0.1 0.848 97.7 51.5 -49.9 -40.4 33.3 27.5 64.9 101 101 A P G 34 S+ 0 0 0 0, 0.0 39,-0.3 0, 0.0 -1,-0.3 0.629 101.1 63.6 -78.2 -6.1 37.0 26.7 65.6 102 102 A T G <4 S+ 0 0 74 -3,-2.2 -2,-0.2 38,-0.1 2,-0.1 0.574 78.6 108.1 -86.1 -11.0 38.1 28.5 62.4 103 103 A K << - 0 0 50 -3,-1.3 37,-0.2 -4,-0.5 38,-0.1 -0.413 50.4-166.9 -72.0 143.4 36.8 31.8 63.6 104 104 A S + 0 0 75 36,-0.1 -1,-0.1 -2,-0.1 2,-0.0 0.457 37.6 130.7-110.4 -2.4 39.5 34.3 64.6 105 105 A G - 0 0 22 -89,-0.1 -89,-2.3 -90,-0.1 2,-0.3 -0.314 34.0-171.4 -60.6 131.8 37.6 37.0 66.5 106 106 A L B -G 15 0B 41 -91,-0.3 -91,-0.3 -90,-0.1 3,-0.1 -0.766 32.2 -94.2-113.6 162.2 39.1 38.1 69.9 107 107 A X S > S- 0 0 28 -93,-2.7 3,-1.9 -2,-0.3 4,-0.3 -0.396 72.5 -64.6 -67.2 157.5 37.9 40.3 72.7 108 108 A P T 3 S- 0 0 73 0, 0.0 115,-0.5 0, 0.0 116,-0.2 -0.186 116.2 -5.3 -58.2 132.1 39.2 43.8 72.3 109 109 A H T 3> S+ 0 0 81 -3,-0.1 4,-2.5 114,-0.1 5,-0.3 0.509 86.3 137.7 68.6 12.0 43.0 44.3 72.6 110 110 A A H <> + 0 0 2 -3,-1.9 4,-2.8 1,-0.2 5,-0.2 0.887 69.1 48.7 -56.6 -45.8 43.5 40.6 73.5 111 111 A K H > S+ 0 0 94 -4,-0.3 4,-2.9 1,-0.2 5,-0.2 0.946 113.3 47.2 -61.8 -49.2 46.6 40.1 71.3 112 112 A E H > S+ 0 0 105 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.912 114.2 47.0 -57.8 -45.1 48.3 43.3 72.6 113 113 A V H X S+ 0 0 1 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.920 113.7 47.1 -67.0 -42.0 47.6 42.4 76.2 114 114 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.3 -2,-0.2 0.932 110.1 52.6 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H 3> S+ 0 0 77 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.887 94.0 54.6 -57.7 -39.7 38.3 20.5 92.1 165 165 A I H <> S+ 0 0 0 -3,-0.8 4,-1.8 1,-0.2 -1,-0.3 0.825 109.5 47.8 -67.1 -29.7 39.1 22.0 88.7 166 166 A F H S+ 0 0 16 -4,-2.2 5,-2.6 2,-0.2 3,-0.4 0.951 116.1 40.6 -61.9 -51.6 47.2 24.7 90.4 171 171 A S H ><5S+ 0 0 96 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.931 111.0 56.9 -65.6 -42.5 48.9 21.3 90.8 172 172 A A H 3<5S+ 0 0 38 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.787 116.2 37.2 -59.1 -27.9 49.0 20.6 87.0 173 173 A T T 3<5S- 0 0 12 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.250 108.9-116.7-108.5 7.9 51.0 23.8 86.4 174 174 A Q T < 5 + 0 0 189 -3,-1.6 2,-0.4 -4,-0.3 -3,-0.2 0.846 63.3 157.4 55.7 36.6 53.2 23.8 89.6 175 175 A S < - 0 0 12 -5,-2.6 2,-0.4 -6,-0.2 -1,-0.2 -0.769 41.9-133.8 -98.5 135.0 51.4 27.0 90.6 176 176 A E > - 0 0 100 -2,-0.4 3,-1.5 1,-0.1 -172,-0.2 -0.692 17.6-131.5 -80.6 137.3 51.1 28.3 94.1 177 177 A L G > S+ 0 0 65 -2,-0.4 3,-1.7 1,-0.3 23,-0.3 0.902 106.4 50.8 -53.5 -47.7 47.6 29.5 95.1 178 178 A R 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164.6 -67.6 138.2 26.8 43.4 86.1 210 210 A T + 0 0 125 -2,-0.2 2,-0.5 1,-0.1 -1,-0.2 0.465 55.3 77.6-126.8 -20.8 26.0 45.9 88.9 211 211 A V - 0 0 102 2,-0.0 -1,-0.1 0, 0.0 3,-0.1 -0.861 56.5-179.2-102.1 125.9 25.0 43.4 91.6 212 212 A F - 0 0 40 -2,-0.5 3,-0.1 1,-0.1 -25,-0.0 -0.977 25.7-161.7-127.7 121.7 27.7 41.5 93.4 213 213 A P S S- 0 0 101 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.802 92.6 -0.2 -67.1 -28.2 27.2 38.9 96.2 214 214 A F S S- 0 0 43 -3,-0.1 -22,-0.0 0, 0.0 0, 0.0 -0.939 89.8 -98.1-148.9 162.4 30.8 39.6 97.1 215 215 A Q - 0 0 131 -2,-0.3 4,-0.0 -3,-0.1 -3,-0.0 -0.749 33.3-128.4 -89.2 134.1 33.5 41.9 95.6 216 216 A P - 0 0 10 0, 0.0 3,-0.1 0, 0.0 -14,-0.1 -0.331 26.9-111.3 -69.3 161.1 36.0 40.4 93.1 217 217 A T S S+ 0 0 53 -16,-0.4 2,-0.3 1,-0.2 -15,-0.2 0.946 103.7 9.7 -55.8 -47.2 39.7 41.0 93.9 218 218 A Y E -e 202 0A 65 -17,-2.3 -15,-2.7 2,-0.0 2,-0.5 -0.974 67.1-155.1-133.7 147.7 39.7 43.3 90.8 219 219 A H E +e 203 0A 64 -2,-0.3 2,-0.3 -17,-0.2 -15,-0.2 -0.965 22.4 171.7-127.5 112.3 36.9 44.6 88.5 220 220 A I E -e 204 0A 6 -17,-2.6 -15,-2.9 -2,-0.5 3,-0.1 -0.867 28.7-167.3-122.6 155.0 37.9 45.5 85.0 221 221 A H S S+ 0 0 116 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.438 80.1 38.3-116.3 -5.1 35.9 46.5 81.9 222 222 A S S > S- 0 0 28 1,-0.1 3,-1.2 -115,-0.0 4,-0.3 -0.992 72.8-130.0-144.8 145.1 38.7 46.1 79.3 223 223 A L T >> S+ 0 0 1 -115,-0.5 3,-1.7 -2,-0.3 4,-0.5 0.787 106.4 72.6 -66.0 -26.1 41.6 43.7 78.9 224 224 A K H >> S+ 0 0 93 1,-0.3 3,-1.2 2,-0.2 4,-0.8 0.820 82.8 67.7 -56.3 -31.1 43.8 46.7 78.6 225 225 A E H <> S+ 0 0 76 -3,-1.2 4,-2.7 1,-0.3 3,-0.3 0.779 88.5 67.8 -60.3 -23.9 43.3 47.3 82.3 226 226 A L H <> S+ 0 0 0 -3,-1.7 4,-2.5 -4,-0.3 -1,-0.3 0.827 93.1 56.7 -65.3 -32.9 45.4 44.2 82.9 227 227 A X H << S+ 0 0 33 -3,-1.2 -1,-0.2 -4,-0.5 -2,-0.2 0.829 112.7 41.6 -66.5 -32.8 48.5 45.8 81.6 228 228 A N H >< S+ 0 0 126 -4,-0.8 3,-0.8 -3,-0.3 -2,-0.2 0.922 116.7 47.5 -77.7 -46.2 48.1 48.6 84.2 229 229 A L H 3< S+ 0 0 59 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.870 124.5 30.6 -58.9 -44.3 47.1 46.2 87.0 230 230 A L T 3< 0 0 5 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.110 360.0 360.0-108.3 18.5 49.9 43.7 86.3 231 231 A E < 0 0 141 -3,-0.8 -3,-0.1 -4,-0.1 -4,-0.1 -0.114 360.0 360.0 -46.9 360.0 52.6 46.1 84.9