==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-OCT-08 2W11 . COMPND 2 MOLECULE: 2-HALOALKANOIC ACID DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS TOKODAII; . AUTHOR C.A.RYE,M.N.ISUPOV,A.A.LEBEDEV,J.A.LITTLECHILD . 410 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18190.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 303 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 2 0.5 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 . 29 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 148 36.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 3.4 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 0 2 0 4 2 4 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 6 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 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 2 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 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 -4 A P 0 0 164 0, 0.0 3,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 42.0 0.6 30.0 21.4 2 -3 A R + 0 0 246 1,-0.2 0, 0.0 2,-0.1 0, 0.0 0.011 360.0 46.2 -87.8-179.7 3.3 29.7 18.8 3 -2 A G + 0 0 43 1,-0.2 2,-1.5 203,-0.1 -1,-0.2 0.717 57.2 165.0 60.3 26.4 4.9 27.1 16.5 4 -1 A S + 0 0 119 -3,-0.3 2,-0.6 2,-0.1 -1,-0.2 0.123 45.5 101.5 -61.1 25.0 1.4 25.9 15.5 5 0 A H - 0 0 60 -2,-1.5 2,-0.4 2,-0.0 -1,-0.1 -0.934 67.3-150.7-115.2 104.5 3.2 24.1 12.7 6 1 A M - 0 0 127 -2,-0.6 2,-0.5 200,-0.1 88,-0.1 -0.635 11.4-170.2 -82.3 125.8 3.5 20.4 13.6 7 2 A I - 0 0 1 -2,-0.4 88,-3.1 86,-0.3 2,-0.6 -0.983 6.8-162.2-114.6 118.1 6.5 18.5 12.2 8 3 A I E -a 95 0A 14 -2,-0.5 144,-3.1 142,-0.2 2,-0.5 -0.908 7.2-171.7-105.4 119.4 6.3 14.8 12.7 9 4 A L E -ab 96 152A 0 86,-3.0 88,-2.9 -2,-0.6 2,-0.6 -0.948 10.8-168.3-115.5 126.1 9.6 12.8 12.4 10 5 A A E -ab 97 153A 0 142,-3.2 144,-3.0 -2,-0.5 2,-0.6 -0.951 17.6-152.5-109.8 113.6 9.9 9.0 12.4 11 6 A F E -ab 98 154A 0 86,-3.2 88,-2.3 -2,-0.6 144,-0.2 -0.767 8.9-137.9 -93.1 121.0 13.5 8.0 12.7 12 7 A D - 0 0 4 142,-2.7 5,-0.2 -2,-0.6 88,-0.2 -0.369 22.1-157.3 -54.8 152.4 14.7 4.7 11.3 13 8 A I >>> + 0 0 0 86,-0.2 5,-2.7 1,-0.2 4,-1.7 0.867 62.5 64.4-109.5 -62.4 17.1 3.2 13.9 14 9 A F B 345S+f 18 0B 2 1,-0.3 -1,-0.2 2,-0.2 5,-0.1 -0.587 122.5 4.3 -78.0 114.5 19.7 0.7 12.7 15 10 A G T 345S+ 0 0 5 3,-2.3 -1,-0.3 -2,-0.6 4,-0.1 0.225 133.6 56.6 97.0 -12.5 22.1 2.4 10.3 16 11 A T T <45S+ 0 0 0 -3,-1.1 -3,-0.2 139,-0.1 -2,-0.2 0.766 125.1 9.1-112.7 -58.6 20.5 5.8 10.9 17 12 A V T <5S+ 0 0 0 -4,-1.7 64,-2.2 -5,-0.2 2,-0.4 0.853 132.3 51.7 -86.0 -47.6 20.6 6.6 14.6 18 13 A L B + 0 0 38 60,-3.0 3,-0.6 -2,-0.4 60,-0.5 -0.694 25.9 179.8 -81.7 108.6 26.1 3.1 13.6 20 15 A T G > + 0 0 14 -2,-0.8 3,-1.3 1,-0.2 -1,-0.1 0.405 57.6 99.5 -90.8 4.4 26.0 -0.5 12.3 21 16 A S G 3 S+ 0 0 75 1,-0.2 -1,-0.2 -6,-0.0 4,-0.1 0.713 73.2 65.9 -60.1 -21.9 29.4 -0.2 10.6 22 17 A T G < S+ 0 0 70 -3,-0.6 -1,-0.2 57,-0.1 -2,-0.1 0.731 90.6 70.2 -77.6 -25.6 30.9 -2.0 13.6 23 18 A V S < S- 0 0 7 -3,-1.3 2,-0.3 1,-0.1 49,-0.1 -0.384 105.1 -74.6 -88.8 170.4 29.2 -5.4 13.0 24 19 A I >> - 0 0 16 1,-0.2 4,-2.1 -2,-0.1 3,-0.5 -0.495 40.0-145.9 -65.2 123.4 30.0 -7.9 10.2 25 20 A Q H 3> S+ 0 0 87 -2,-0.3 4,-2.7 1,-0.3 5,-0.2 0.868 97.8 56.0 -67.0 -35.1 28.4 -6.4 7.0 26 21 A E H 3> S+ 0 0 116 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.859 108.5 50.7 -60.2 -34.3 27.5 -9.8 5.5 27 22 A F H <> S+ 0 0 1 -3,-0.5 4,-3.1 2,-0.2 -2,-0.2 0.953 108.7 49.2 -68.2 -49.7 25.6 -10.4 8.8 28 23 A R H X S+ 0 0 10 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.906 113.7 47.3 -57.4 -41.5 23.7 -7.0 8.6 29 24 A N H X S+ 0 0 94 -4,-2.7 4,-3.1 2,-0.2 -1,-0.2 0.887 112.8 48.1 -67.5 -38.4 22.8 -7.8 4.9 30 25 A K H X S+ 0 0 22 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.910 109.5 53.0 -66.3 -44.0 21.7 -11.3 5.7 31 26 A Q H X S+ 0 0 0 -4,-3.1 4,-1.6 2,-0.2 -2,-0.2 0.935 113.9 43.3 -52.4 -51.7 19.6 -10.0 8.7 32 27 A L H X S+ 0 0 11 -4,-2.2 4,-1.9 -5,-0.2 -2,-0.2 0.910 110.5 55.6 -62.8 -44.6 17.9 -7.6 6.3 33 28 A E H X S+ 0 0 39 -4,-3.1 4,-2.9 1,-0.2 5,-0.2 0.925 106.5 50.6 -55.6 -44.5 17.5 -10.2 3.6 34 29 A Y H X S+ 0 0 9 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.910 106.8 54.4 -62.6 -40.3 15.6 -12.5 6.0 35 30 A T H X S+ 0 0 0 -4,-1.6 4,-1.4 -5,-0.2 97,-0.5 0.878 113.2 43.5 -59.3 -36.9 13.3 -9.7 7.0 36 31 A W H X S+ 0 0 11 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.934 113.6 48.4 -74.2 -48.3 12.4 -9.2 3.3 37 32 A L H X S+ 0 0 1 -4,-2.9 4,-2.1 1,-0.2 6,-0.2 0.928 112.9 48.0 -58.0 -49.0 12.1 -12.9 2.3 38 33 A L H X>S+ 0 0 10 -4,-2.4 5,-2.8 -5,-0.2 4,-0.7 0.917 111.3 51.4 -58.0 -46.4 9.8 -13.6 5.3 39 34 A T H ><5S+ 0 0 14 -4,-1.4 3,-0.9 -5,-0.3 -2,-0.2 0.909 108.1 51.5 -58.2 -43.8 7.6 -10.5 4.5 40 35 A I H 3<5S+ 0 0 21 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.930 113.1 45.7 -61.9 -40.0 7.2 -11.6 0.9 41 36 A M H 3<5S- 0 0 8 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.508 113.3-116.1 -80.2 -6.5 6.1 -15.1 2.0 42 37 A G T <<5S+ 0 0 67 -3,-0.9 2,-0.3 -4,-0.7 -3,-0.2 0.722 72.1 134.1 74.4 22.6 3.7 -13.8 4.7 43 38 A K < - 0 0 73 -5,-2.8 2,-0.4 -6,-0.2 -1,-0.3 -0.709 41.4-152.4-102.6 157.6 5.8 -15.4 7.4 44 39 A Y + 0 0 67 -2,-0.3 2,-0.4 -3,-0.1 87,-0.1 -0.989 18.2 168.3-136.4 127.2 6.9 -13.8 10.7 45 40 A V - 0 0 47 -2,-0.4 5,-0.1 -10,-0.1 -7,-0.0 -0.993 45.1-100.3-130.9 139.0 9.9 -14.4 13.0 46 41 A E > - 0 0 109 -2,-0.4 4,-2.2 1,-0.1 3,-0.4 -0.253 31.0-121.6 -57.0 142.8 10.8 -12.0 15.8 47 42 A F H > S+ 0 0 0 54,-0.3 4,-2.5 1,-0.2 -1,-0.1 0.823 110.2 55.1 -59.2 -37.3 13.7 -9.6 14.9 48 43 A E H > S+ 0 0 87 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.891 110.2 47.2 -64.2 -37.7 16.0 -10.8 17.8 49 44 A E H > S+ 0 0 84 -3,-0.4 4,-2.5 2,-0.2 5,-0.2 0.889 109.8 51.5 -69.4 -40.7 15.6 -14.4 16.5 50 45 A I H X S+ 0 0 1 -4,-2.2 4,-2.6 1,-0.2 5,-0.3 0.940 110.6 52.2 -60.0 -40.3 16.3 -13.3 12.9 51 46 A T H X S+ 0 0 4 -4,-2.5 4,-2.2 -5,-0.2 -2,-0.2 0.938 111.7 43.5 -62.4 -48.2 19.4 -11.6 14.3 52 47 A K H X S+ 0 0 97 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.917 116.1 47.5 -62.1 -48.2 20.7 -14.7 16.1 53 48 A I H X S+ 0 0 53 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.935 115.1 43.7 -60.1 -49.7 20.0 -17.1 13.2 54 49 A T H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 5,-0.2 0.903 114.4 50.2 -67.8 -39.4 21.6 -14.9 10.4 55 50 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.3 -1,-0.2 0.926 111.5 47.8 -64.3 -47.3 24.7 -14.1 12.6 56 51 A R H X S+ 0 0 89 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.923 112.6 49.4 -61.7 -45.0 25.3 -17.7 13.4 57 52 A Y H X S+ 0 0 37 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.951 111.5 48.0 -53.8 -53.8 24.9 -18.8 9.8 58 53 A I H X S+ 0 0 16 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.909 112.5 49.3 -57.8 -41.6 27.3 -16.0 8.5 59 54 A L H <>S+ 0 0 0 -4,-2.4 5,-3.1 1,-0.2 4,-0.5 0.915 109.2 52.2 -65.0 -42.0 29.9 -17.0 11.2 60 55 A K H ><5S+ 0 0 91 -4,-2.5 3,-1.0 4,-0.2 -1,-0.2 0.896 106.9 53.0 -59.5 -41.4 29.6 -20.7 10.3 61 56 A V H 3<5S+ 0 0 83 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.887 113.2 44.2 -61.9 -36.7 30.3 -19.8 6.6 62 57 A R T 3<5S- 0 0 101 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.411 113.9-115.9 -85.6 -2.0 33.5 -17.9 7.6 63 58 A G T < 5S+ 0 0 68 -3,-1.0 -3,-0.2 -4,-0.5 3,-0.2 0.763 87.2 114.0 66.7 28.0 34.6 -20.7 10.1 64 59 A E > < + 0 0 61 -5,-3.1 3,-2.2 -6,-0.2 -4,-0.2 0.010 19.1 125.1-117.4 28.3 34.2 -18.2 12.9 65 60 A E G > + 0 0 78 -6,-0.4 3,-1.7 1,-0.3 4,-0.2 0.775 66.8 70.8 -59.0 -25.3 31.3 -19.7 14.9 66 61 A S G 3 S+ 0 0 121 1,-0.3 3,-0.3 -3,-0.2 -1,-0.3 0.727 93.5 57.8 -61.7 -19.3 33.6 -19.6 18.0 67 62 A K G <> S+ 0 0 45 -3,-2.2 4,-2.8 1,-0.2 5,-0.3 0.235 72.2 113.6 -94.3 12.0 33.2 -15.7 17.9 68 63 A F H <> S+ 0 0 17 -3,-1.7 4,-2.9 1,-0.2 5,-0.3 0.924 76.1 43.7 -53.7 -52.5 29.4 -15.8 18.2 69 64 A D H > S+ 0 0 117 -3,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.921 115.6 47.8 -64.4 -41.8 29.0 -14.2 21.6 70 65 A E H > S+ 0 0 113 -4,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.895 114.5 46.9 -64.1 -38.9 31.5 -11.5 21.0 71 66 A E H X S+ 0 0 13 -4,-2.8 4,-1.1 2,-0.2 3,-0.2 0.908 112.7 48.5 -71.0 -40.9 29.9 -10.7 17.6 72 67 A L H X S+ 0 0 10 -4,-2.9 4,-2.4 -5,-0.3 3,-0.3 0.880 106.2 58.9 -64.3 -37.5 26.4 -10.7 19.0 73 68 A N H X S+ 0 0 79 -4,-2.4 4,-1.4 -5,-0.3 -1,-0.2 0.837 98.9 57.8 -62.0 -31.7 27.6 -8.4 21.8 74 69 A K H < S+ 0 0 75 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.872 108.6 46.5 -63.8 -37.1 28.7 -5.8 19.2 75 70 A W H >< S+ 0 0 4 -4,-1.1 3,-1.1 -3,-0.3 -2,-0.2 0.914 111.3 50.9 -67.1 -45.2 25.1 -5.8 18.0 76 71 A K H 3< S+ 0 0 106 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.748 115.1 45.0 -61.8 -23.0 23.8 -5.5 21.6 77 72 A N T 3< S+ 0 0 88 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.088 76.1 158.4-115.6 19.9 26.3 -2.5 22.1 78 73 A L < - 0 0 1 -3,-1.1 2,-0.4 1,-0.1 -58,-0.1 -0.094 33.7-136.4 -39.7 134.3 25.8 -0.4 18.9 79 74 A K - 0 0 156 -60,-0.5 -60,-3.0 35,-0.0 2,-0.2 -0.815 14.3-119.7 -96.8 145.3 26.9 3.2 19.4 80 75 A A B -G 18 0B 20 -2,-0.4 -62,-0.3 -62,-0.3 -63,-0.1 -0.520 38.8 -94.5 -75.8 146.7 24.8 6.1 18.1 81 76 A Y > - 0 0 36 -64,-2.2 3,-2.0 -2,-0.2 4,-0.2 -0.355 35.2-117.7 -56.6 144.3 26.4 8.5 15.6 82 77 A E G > S+ 0 0 138 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.866 112.2 59.3 -53.6 -43.2 28.0 11.5 17.3 83 78 A D G > S+ 0 0 17 1,-0.3 3,-1.8 2,-0.1 -1,-0.3 0.552 79.2 87.4 -68.6 -7.0 25.7 14.0 15.5 84 79 A T G X + 0 0 5 -3,-2.0 3,-2.5 1,-0.3 -1,-0.3 0.689 66.3 84.8 -66.9 -12.3 22.6 12.3 17.0 85 80 A K G X S+ 0 0 91 -3,-1.6 3,-1.9 1,-0.3 4,-0.4 0.796 74.5 73.2 -53.3 -28.9 23.2 14.7 20.0 86 81 A Y G <> + 0 0 48 -3,-1.8 4,-2.8 1,-0.3 -1,-0.3 0.589 69.8 86.1 -65.7 -7.7 21.2 17.1 17.8 87 82 A L H <> S+ 0 0 0 -3,-2.5 4,-2.3 2,-0.2 -1,-0.3 0.791 82.7 62.8 -61.1 -23.6 18.1 15.1 18.7 88 83 A K H <> S+ 0 0 86 -3,-1.9 4,-0.8 -4,-0.2 -1,-0.2 0.987 108.6 36.8 -59.8 -60.7 18.0 17.4 21.7 89 84 A E H >> S+ 0 0 54 -4,-0.4 3,-0.8 1,-0.2 4,-0.5 0.898 117.7 53.1 -61.4 -40.6 17.5 20.5 19.6 90 85 A I H >X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 3,-1.5 0.899 102.2 57.1 -62.0 -41.9 15.3 18.7 17.1 91 86 A S H 3< S+ 0 0 41 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.703 99.3 62.7 -64.3 -19.2 12.9 17.4 19.9 92 87 A E H << S+ 0 0 130 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.709 119.5 21.8 -76.2 -21.7 12.3 21.0 20.9 93 88 A I H << S+ 0 0 37 -3,-1.5 2,-0.3 -4,-0.5 -86,-0.3 0.456 123.8 46.8-126.3 -7.7 10.8 21.9 17.5 94 89 A A S < S- 0 0 6 -4,-2.0 2,-0.7 -5,-0.1 -86,-0.2 -0.942 81.7-109.0-136.2 155.1 9.6 18.6 16.1 95 90 A E E -a 8 0A 56 -88,-3.1 -86,-3.0 -2,-0.3 2,-0.6 -0.796 40.8-151.2 -83.1 114.0 7.7 15.5 17.3 96 91 A V E +a 9 0A 2 -2,-0.7 25,-3.3 23,-0.3 26,-0.8 -0.812 23.3 164.6-100.8 117.1 10.4 12.8 17.5 97 92 A Y E -ac 10 122A 14 -88,-2.9 -86,-3.2 -2,-0.6 2,-0.4 -0.882 29.7-134.2-122.4 159.2 9.4 9.1 17.0 98 93 A A E -ac 11 123A 0 24,-1.7 26,-2.5 -2,-0.3 2,-0.4 -0.913 18.2-178.0-107.9 136.9 11.3 5.9 16.3 99 94 A L E + c 0 124A 2 -88,-2.3 2,-0.3 -2,-0.4 -86,-0.2 -0.903 23.5 156.5-136.0 111.7 10.0 3.5 13.7 100 95 A S E - c 0 125A 0 24,-2.0 26,-2.6 -2,-0.4 27,-0.3 -0.906 58.3-126.6-140.1 153.5 12.1 0.4 13.4 101 96 A N S S+ 0 0 5 -2,-0.3 -54,-0.3 24,-0.2 26,-0.2 0.802 92.2 91.1 -61.1 -33.1 12.3 -3.3 12.3 102 97 A G S S- 0 0 0 1,-0.1 25,-0.3 22,-0.1 -2,-0.3 -0.227 91.8 -96.8 -63.7 154.2 13.5 -3.9 15.9 103 98 A S > - 0 0 12 22,-0.1 4,-2.5 1,-0.1 5,-0.2 -0.330 33.9-111.9 -62.8 152.9 11.1 -4.7 18.8 104 99 A I H > S+ 0 0 49 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.929 118.1 50.8 -48.7 -51.5 10.0 -1.7 21.0 105 100 A N H > S+ 0 0 122 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.896 110.9 46.8 -59.5 -43.1 12.0 -3.2 24.0 106 101 A E H > S+ 0 0 12 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.924 114.0 47.3 -66.6 -46.3 15.2 -3.6 22.0 107 102 A V H X S+ 0 0 1 -4,-2.5 4,-2.6 2,-0.2 5,-0.3 0.914 110.8 52.5 -61.2 -42.9 15.0 -0.1 20.4 108 103 A K H X S+ 0 0 90 -4,-2.9 4,-3.0 -5,-0.2 5,-0.2 0.942 109.5 49.7 -58.7 -47.1 14.3 1.4 23.9 109 104 A Q H X S+ 0 0 132 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.907 111.6 47.5 -56.0 -47.3 17.4 -0.3 25.3 110 105 A H H X S+ 0 0 5 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.910 114.8 45.9 -62.6 -46.0 19.7 0.9 22.5 111 106 A L H <>S+ 0 0 0 -4,-2.6 5,-3.0 2,-0.2 6,-0.7 0.929 114.1 48.1 -63.5 -45.1 18.4 4.5 22.8 112 107 A E H ><5S+ 0 0 139 -4,-3.0 3,-2.0 -5,-0.3 -2,-0.2 0.940 108.8 52.1 -64.4 -46.6 18.6 4.6 26.6 113 108 A R H 3<5S+ 0 0 98 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.851 112.7 48.1 -52.8 -35.5 22.2 3.1 26.7 114 109 A N T 3<5S- 0 0 42 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.304 116.2-117.2 -90.3 6.7 23.1 5.9 24.2 115 110 A G T < 5S+ 0 0 39 -3,-2.0 -3,-0.2 -4,-0.1 -2,-0.1 0.730 87.9 106.5 65.8 27.0 21.4 8.6 26.3 116 111 A L > < + 0 0 8 -5,-3.0 3,-1.8 -6,-0.2 4,-0.3 0.570 44.8 87.0-111.5 -15.2 18.8 9.4 23.5 117 112 A L G > S+ 0 0 40 -6,-0.7 3,-1.8 1,-0.3 -5,-0.1 0.829 78.3 70.8 -58.9 -33.1 15.5 7.9 24.7 118 113 A R G 3 S+ 0 0 193 1,-0.3 -1,-0.3 -7,-0.2 -2,-0.1 0.741 95.9 54.3 -48.6 -31.8 14.7 11.1 26.6 119 114 A Y G < S+ 0 0 38 -3,-1.8 2,-0.4 -4,-0.0 -23,-0.3 0.542 90.5 89.8 -87.1 -9.2 14.2 12.8 23.3 120 115 A F < - 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