==== 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 07-JAN-08 3BVS . COMPND 2 MOLECULE: ALKYLPURINE DNA GLYCOSYLASE ALKD; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR E.H.RUBINSON,B.F.EICHMAN . 227 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11458.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 49.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 0 0 2 3 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 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 -1 A V 0 0 160 0, 0.0 2,-0.3 0, 0.0 72,-0.0 0.000 360.0 360.0 360.0 8.6 13.6 29.4 8.6 2 0 A P - 0 0 30 0, 0.0 68,-0.0 0, 0.0 67,-0.0 -0.622 360.0-175.4-105.1 135.9 11.9 28.4 5.2 3 1 A M + 0 0 166 -2,-0.3 5,-0.1 4,-0.0 0, 0.0 0.763 53.9 109.1 -89.6 -23.9 9.7 30.3 2.7 4 2 A H >> - 0 0 26 1,-0.2 4,-2.2 61,-0.1 3,-0.6 -0.296 63.0-145.1 -66.0 124.8 8.9 27.4 0.2 5 3 A P H 3> S+ 0 0 86 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.852 98.8 54.9 -53.3 -36.7 5.3 26.3 0.6 6 4 A F H 3> S+ 0 0 4 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.830 108.0 46.2 -67.8 -40.7 6.3 22.7 -0.2 7 5 A V H <> S+ 0 0 0 -3,-0.6 4,-2.6 2,-0.2 -1,-0.2 0.866 112.6 52.5 -70.5 -36.9 8.9 22.6 2.6 8 6 A K H X S+ 0 0 45 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.902 110.1 46.5 -66.8 -43.9 6.4 24.2 5.0 9 7 A A H X S+ 0 0 17 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.945 114.0 49.6 -58.7 -49.9 3.7 21.6 4.2 10 8 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.896 110.0 50.0 -57.4 -43.4 6.2 18.8 4.6 11 9 A Q H X S+ 0 0 55 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.892 112.0 47.7 -64.3 -40.9 7.5 20.1 7.9 12 10 A E H X S+ 0 0 85 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.921 114.0 46.4 -64.6 -45.6 3.9 20.4 9.3 13 11 A H H X S+ 0 0 42 -4,-2.4 4,-1.0 2,-0.2 -2,-0.2 0.933 115.7 44.4 -66.3 -47.4 3.0 16.9 8.1 14 12 A F H >< S+ 0 0 0 -4,-2.7 3,-0.7 -5,-0.2 -1,-0.2 0.920 113.1 51.4 -62.0 -44.8 6.2 15.2 9.4 15 13 A T H >< S+ 0 0 53 -4,-2.2 3,-1.3 1,-0.3 -1,-0.2 0.870 105.3 56.8 -64.4 -38.4 6.0 17.1 12.7 16 14 A A H 3< S+ 0 0 79 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.767 111.1 44.6 -60.0 -27.2 2.3 16.0 13.1 17 15 A H T << S+ 0 0 101 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.152 81.4 136.5-107.0 22.6 3.5 12.4 12.9 18 16 A Q < - 0 0 94 -3,-1.3 20,-0.2 21,-0.1 21,-0.1 -0.328 37.1-159.3 -68.3 155.2 6.6 12.4 15.1 19 17 A N > - 0 0 62 18,-2.6 4,-2.3 1,-0.1 -1,-0.1 -0.897 7.2-165.0-134.1 102.4 7.1 9.6 17.6 20 18 A P H > S+ 0 0 98 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.854 91.6 54.1 -60.2 -29.7 9.3 10.4 20.5 21 19 A E H 4 S+ 0 0 103 1,-0.2 17,-0.1 2,-0.2 3,-0.0 0.939 110.8 42.6 -67.6 -49.6 9.7 6.7 21.3 22 20 A K H > S+ 0 0 65 16,-0.2 4,-0.8 1,-0.2 16,-0.2 0.812 110.0 62.0 -64.7 -30.9 10.8 5.7 17.7 23 21 A A H >X S+ 0 0 13 -4,-2.3 4,-2.9 14,-0.3 3,-0.9 0.944 90.7 64.6 -59.1 -50.4 13.1 8.8 17.7 24 22 A E H 3X S+ 0 0 58 -4,-1.6 4,-2.3 1,-0.3 -1,-0.2 0.864 107.3 38.8 -46.9 -58.3 15.4 7.8 20.6 25 23 A P H 3> S+ 0 0 58 0, 0.0 4,-1.5 0, 0.0 -1,-0.3 0.701 114.7 56.0 -66.5 -22.3 17.0 4.7 19.1 26 24 A M H <>S+ 0 0 10 -4,-2.9 5,-2.9 1,-0.2 3,-0.8 0.880 111.2 54.7 -66.8 -36.6 19.2 9.2 17.1 28 26 A R H ><5S+ 0 0 166 -4,-2.3 3,-2.0 -5,-0.3 -1,-0.2 0.927 103.0 55.7 -60.2 -49.8 21.4 6.8 19.1 29 27 A Y H 3<5S+ 0 0 150 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.652 106.6 51.3 -58.3 -19.6 22.3 4.9 15.9 30 28 A M T X<5S- 0 0 16 -3,-0.8 3,-2.0 -4,-0.7 -1,-0.3 -0.050 122.2-110.0-104.0 24.0 23.5 8.2 14.4 31 29 A K T < 5 - 0 0 123 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.2 0.749 61.5 -74.3 54.1 30.1 25.7 8.8 17.5 32 30 A N T 3 - 0 0 97 -2,-0.5 4,-2.5 1,-0.1 3,-0.2 -0.339 31.8 -95.3 -76.2 159.8 11.1 5.3 9.7 41 39 A T H > S+ 0 0 70 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.863 120.0 50.1 -45.0 -54.5 11.8 5.2 5.9 42 40 A P H > S+ 0 0 80 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.930 116.5 40.5 -53.2 -54.8 8.5 3.6 4.7 43 41 A E H > S+ 0 0 92 1,-0.2 4,-3.3 2,-0.2 -2,-0.2 0.874 114.7 55.1 -56.0 -41.2 6.3 6.1 6.7 44 42 A R H X S+ 0 0 16 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.921 110.4 44.1 -61.1 -45.7 8.6 8.9 5.7 45 43 A R H X S+ 0 0 136 -4,-3.2 4,-3.3 2,-0.2 -2,-0.2 0.918 114.0 50.7 -66.6 -42.2 8.3 8.1 2.0 46 44 A Q H X S+ 0 0 108 -4,-2.7 4,-3.0 -5,-0.3 -2,-0.2 0.934 110.0 49.2 -58.3 -47.8 4.6 7.7 2.4 47 45 A L H X S+ 0 0 12 -4,-3.3 4,-1.9 2,-0.2 -2,-0.2 0.879 112.7 48.5 -62.7 -35.8 4.3 11.1 4.2 48 46 A L H X S+ 0 0 4 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.952 109.5 53.1 -65.6 -51.9 6.3 12.7 1.4 49 47 A K H X S+ 0 0 62 -4,-3.3 4,-2.8 1,-0.2 5,-0.3 0.947 106.7 52.9 -41.5 -58.9 4.0 10.9 -1.2 50 48 A D H X S+ 0 0 48 -4,-3.0 4,-2.8 1,-0.2 5,-0.2 0.935 112.4 43.8 -44.7 -54.2 1.0 12.5 0.6 51 49 A I H X S+ 0 0 12 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.879 113.9 50.6 -68.6 -34.5 2.5 16.0 0.3 52 50 A I H X S+ 0 0 25 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.906 114.8 41.9 -65.2 -44.8 3.6 15.5 -3.2 53 51 A Q H < S+ 0 0 129 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.904 117.9 46.3 -76.4 -42.0 0.2 14.3 -4.4 54 52 A I H < S+ 0 0 124 -4,-2.8 -2,-0.2 -5,-0.3 -3,-0.2 0.987 130.7 23.9 -53.9 -60.6 -1.7 16.9 -2.4 55 53 A H H < S- 0 0 84 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.560 106.9-128.4 -81.9 -10.7 0.7 19.7 -3.6 56 54 A T < - 0 0 98 -4,-2.2 -3,-0.1 -5,-0.2 -2,-0.1 0.331 43.8 -64.3 60.0 153.3 1.9 18.1 -6.9 57 55 A L - 0 0 62 1,-0.1 3,-0.1 -4,-0.0 -5,-0.0 -0.534 61.7-112.5 -71.9 126.9 5.7 18.0 -7.4 58 56 A P - 0 0 17 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 -0.103 43.6 -77.5 -50.0 147.9 7.3 21.5 -7.7 59 57 A D > - 0 0 103 1,-0.1 3,-3.3 2,-0.1 4,-0.4 -0.173 42.5-118.7 -39.9 131.9 8.8 22.8 -10.9 60 58 A Q G > S+ 0 0 59 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.768 112.6 70.2 -54.7 -24.7 12.3 21.3 -11.4 61 59 A K G 3 S+ 0 0 165 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.637 97.0 52.4 -66.9 -11.9 13.7 24.9 -11.3 62 60 A D G X> S+ 0 0 56 -3,-3.3 4,-2.2 1,-0.1 3,-0.7 0.537 78.9 102.1 -91.4 -6.9 12.8 24.9 -7.5 63 61 A F H <> S+ 0 0 5 -3,-1.4 4,-2.0 -4,-0.4 5,-0.2 0.856 80.5 47.2 -57.9 -42.4 14.6 21.6 -6.8 64 62 A Q H 3> S+ 0 0 65 -4,-0.3 4,-2.4 1,-0.2 -1,-0.3 0.855 110.9 49.5 -60.7 -44.8 17.7 23.2 -5.2 65 63 A I H <> S+ 0 0 90 -3,-0.7 4,-2.7 -4,-0.2 -1,-0.2 0.875 111.0 51.9 -62.6 -39.3 15.8 25.7 -2.9 66 64 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.947 112.6 44.1 -62.4 -47.4 13.6 22.8 -1.7 67 65 A I H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.896 113.8 50.5 -67.4 -41.5 16.6 20.6 -0.8 68 66 A R H X S+ 0 0 86 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.935 110.0 48.5 -65.8 -46.2 18.4 23.5 0.8 69 67 A E H >< S+ 0 0 36 -4,-2.7 3,-0.8 1,-0.2 4,-0.3 0.941 113.9 47.6 -57.9 -46.3 15.6 24.5 3.0 70 68 A L H >< S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.3 -2,-0.2 0.870 107.0 57.9 -58.5 -39.0 15.0 20.8 4.1 71 69 A W H 3< S+ 0 0 4 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.775 101.9 55.8 -67.1 -25.9 18.7 20.5 4.8 72 70 A D T << S+ 0 0 94 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.510 83.9 102.9 -84.8 -3.6 18.5 23.4 7.2 73 71 A L S < S- 0 0 5 -3,-1.5 6,-0.1 -4,-0.3 5,-0.1 -0.577 75.0-129.3 -80.8 143.3 15.8 21.8 9.4 74 72 A P S S+ 0 0 71 0, 0.0 -39,-0.6 0, 0.0 2,-0.2 0.835 81.4 85.2 -65.0 -33.8 17.0 20.4 12.6 75 73 A E B >> S-a 35 0A 42 1,-0.1 3,-2.1 -41,-0.1 4,-0.6 -0.479 75.2-135.6 -84.5 134.3 15.4 16.9 12.3 76 74 A R H >> S+ 0 0 2 -41,-3.0 4,-1.8 1,-0.3 3,-1.0 0.816 97.8 71.0 -60.8 -32.2 17.3 14.2 10.4 77 75 A E H 3> S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.749 91.5 62.4 -51.1 -24.4 14.1 13.0 8.5 78 76 A F H <> S+ 0 0 0 -3,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.895 104.2 43.9 -77.5 -32.5 14.2 16.3 6.5 79 77 A Q H X S+ 0 0 1 -4,-2.3 3,-1.2 2,-0.2 4,-0.7 0.911 106.3 57.2 -62.8 -48.9 13.0 14.4 -3.4 86 84 A M H >< S+ 0 0 0 -4,-2.3 3,-1.8 1,-0.3 -2,-0.2 0.911 101.6 57.9 -50.0 -41.9 16.3 14.8 -5.3 87 85 A Q H >< S+ 0 0 98 -4,-1.8 3,-1.3 1,-0.3 -1,-0.3 0.797 96.8 61.7 -58.8 -31.0 15.7 11.4 -6.8 88 86 A K H << S+ 0 0 107 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.701 107.4 44.8 -72.2 -15.8 12.4 12.7 -8.2 89 87 A Y T XX S+ 0 0 7 -3,-1.8 3,-3.1 -4,-0.7 4,-0.5 0.204 75.8 126.8-106.3 15.0 14.5 15.2 -10.2 90 88 A K G X4 + 0 0 52 -3,-1.3 3,-2.5 1,-0.3 -1,-0.1 0.836 67.8 55.9 -40.1 -54.0 17.1 12.7 -11.4 91 89 A K G 34 S+ 0 0 179 1,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.653 107.1 51.3 -61.3 -15.7 16.7 13.5 -15.1 92 90 A H G <4 S+ 0 0 68 -3,-3.1 2,-0.5 2,-0.1 -1,-0.3 0.467 87.5 96.3-101.8 0.3 17.5 17.2 -14.4 93 91 A I << + 0 0 23 -3,-2.5 2,-0.2 -4,-0.5 -7,-0.0 -0.796 51.1 148.9 -91.5 130.4 20.6 16.5 -12.4 94 92 A N > - 0 0 62 -2,-0.5 3,-2.4 34,-0.0 4,-0.2 -0.768 63.2 -63.2-146.5-174.8 23.8 16.8 -14.6 95 93 A E G > S+ 0 0 68 1,-0.3 3,-1.5 -2,-0.2 -2,-0.0 0.760 121.6 68.7 -55.2 -25.7 27.5 17.8 -14.3 96 94 A T G 3 S+ 0 0 92 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.643 93.9 58.8 -69.9 -11.9 26.5 21.4 -13.4 97 95 A H G <> S+ 0 0 21 -3,-2.4 4,-2.5 1,-0.2 -1,-0.3 0.392 72.5 98.6 -98.5 1.8 25.2 20.2 -10.0 98 96 A I H <> S+ 0 0 0 -3,-1.5 4,-2.5 1,-0.2 5,-0.2 0.947 83.9 50.7 -56.6 -45.9 28.4 18.7 -8.8 99 97 A P H > S+ 0 0 63 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.871 109.4 51.8 -58.0 -34.9 29.3 21.8 -6.7 100 98 A F H > S+ 0 0 5 -4,-0.2 4,-1.9 -3,-0.2 -2,-0.2 0.940 110.9 47.6 -63.5 -46.4 25.7 21.6 -5.2 101 99 A L H X S+ 0 0 1 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.864 107.7 55.3 -63.2 -38.9 26.2 17.9 -4.2 102 100 A E H X S+ 0 0 30 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.933 107.0 52.0 -57.4 -46.8 29.7 18.7 -2.7 103 101 A E H X S+ 0 0 88 -4,-1.9 4,-0.6 1,-0.2 -2,-0.2 0.889 110.0 47.1 -54.5 -47.5 27.9 21.3 -0.5 104 102 A L H < S+ 0 0 5 -4,-1.9 3,-0.4 1,-0.2 -1,-0.2 0.841 109.2 56.8 -62.6 -35.5 25.4 18.7 0.7 105 103 A I H < S+ 0 0 0 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.841 113.3 37.3 -66.5 -35.0 28.2 16.2 1.3 106 104 A V H < S+ 0 0 59 -4,-1.6 2,-0.5 -3,-0.1 3,-0.3 0.404 103.4 82.6 -99.5 -0.8 30.1 18.5 3.7 107 105 A T S < S- 0 0 53 -4,-0.6 3,-0.2 -3,-0.4 0, 0.0 -0.927 112.8 -10.1-110.7 129.9 27.0 20.0 5.4 108 106 A K S S- 0 0 66 -2,-0.5 -1,-0.2 1,-0.2 5,-0.2 0.888 97.9-161.6 48.4 47.6 25.3 18.1 8.2 109 107 A S + 0 0 23 -3,-0.3 2,-0.3 4,-0.1 -1,-0.2 -0.257 31.0 130.7 -70.1 138.4 27.6 15.2 7.2 110 108 A W >> - 0 0 28 -3,-0.2 4,-2.5 -5,-0.2 3,-0.6 -0.928 66.1 -96.8-170.6 170.0 27.1 11.6 8.1 111 109 A W H 3> S+ 0 0 65 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.738 116.5 63.8 -67.8 -24.9 27.1 8.3 6.2 112 110 A D H 34 S+ 0 0 28 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.858 114.0 31.0 -72.2 -34.4 23.4 8.3 5.9 113 111 A S H X4 S+ 0 0 3 -3,-0.6 3,-0.6 -5,-0.2 4,-0.4 0.897 122.1 49.2 -83.1 -45.7 23.3 11.4 3.8 114 112 A V H >X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.3 3,-1.6 0.917 108.0 53.8 -63.9 -42.2 26.6 10.9 2.1 115 113 A D T 3< S+ 0 0 24 -4,-2.4 -1,-0.3 1,-0.3 5,-0.2 0.729 108.7 50.4 -68.9 -20.0 25.9 7.3 1.1 116 114 A S T <4 S+ 0 0 56 -3,-0.6 -1,-0.3 -4,-0.3 5,-0.3 0.435 116.0 41.6 -92.7 -4.4 22.7 8.4 -0.6 117 115 A I T <4>S+ 0 0 0 -3,-1.6 5,-1.8 -4,-0.4 4,-0.4 0.739 112.4 50.2-101.3 -39.5 24.4 11.2 -2.6 118 116 A V T <>S+ 0 0 0 -4,-2.4 5,-2.2 3,-0.2 4,-0.4 0.978 109.3 34.5 -76.4 -66.6 27.6 9.5 -3.7 119 117 A P T 5S+ 0 0 10 0, 0.0 39,-0.3 0, 0.0 -1,-0.2 0.683 128.9 35.0 -69.9 -20.8 27.2 6.1 -5.4 120 118 A T T >5S+ 0 0 55 -5,-0.2 4,-2.2 3,-0.2 5,-0.2 0.888 128.7 23.9 -94.7 -72.1 23.9 7.1 -7.0 121 119 A F H >5S+ 0 0 5 -4,-0.4 4,-1.8 -5,-0.3 -3,-0.2 0.949 133.1 35.5 -67.4 -50.0 23.9 10.8 -8.1 122 120 A L H >< + 0 0 46 -4,-2.6 3,-1.9 -5,-0.2 -1,-0.2 -0.586 67.2 158.2-126.9 66.9 31.2 12.9 -17.7 130 128 A P G > + 0 0 73 0, 0.0 3,-1.0 0, 0.0 4,-0.3 0.643 67.6 73.7 -73.4 -8.5 34.2 10.8 -16.6 131 129 A E G 3 S+ 0 0 123 1,-0.2 3,-0.3 2,-0.1 4,-0.2 0.686 87.9 61.8 -72.6 -18.2 36.5 13.6 -17.9 132 130 A L G < S+ 0 0 48 -3,-1.9 3,-0.5 1,-0.2 4,-0.3 0.466 76.9 91.6 -85.2 -2.0 35.5 15.7 -14.8 133 131 A I S X> S+ 0 0 27 -3,-1.0 4,-2.5 1,-0.2 3,-2.4 0.956 80.9 55.6 -57.6 -48.5 36.9 13.1 -12.4 134 132 A S T 34 S+ 0 0 93 -3,-0.3 5,-0.3 -4,-0.3 -1,-0.2 0.807 102.6 58.0 -54.9 -31.2 40.4 14.9 -12.4 135 133 A A T 34 S+ 0 0 55 -3,-0.5 -1,-0.3 -4,-0.2 -2,-0.2 0.501 124.0 16.9 -77.4 -4.0 38.7 18.2 -11.3 136 134 A Y T <> S+ 0 0 31 -3,-2.4 4,-2.5 -4,-0.3 5,-0.2 0.675 113.0 59.1-131.3 -55.8 37.2 16.5 -8.2 137 135 A I H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.840 110.0 43.8 -65.0 -40.1 38.6 13.2 -7.0 138 136 A P H > S+ 0 0 52 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.908 116.5 49.5 -69.4 -37.0 42.1 14.4 -6.4 139 137 A K H 4 S+ 0 0 100 -5,-0.3 4,-0.3 2,-0.2 -2,-0.2 0.810 112.3 47.4 -66.2 -36.2 40.8 17.6 -4.7 140 138 A W H ><>S+ 0 0 0 -4,-2.5 3,-1.1 2,-0.2 5,-0.5 0.916 112.0 48.7 -74.2 -44.4 38.5 15.6 -2.5 141 139 A I H ><5S+ 0 0 14 -4,-2.2 3,-0.7 1,-0.2 -2,-0.2 0.912 113.1 48.7 -60.0 -41.8 41.1 13.1 -1.5 142 140 A A T 3<5S+ 0 0 78 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.558 94.6 83.2 -74.4 -3.9 43.5 16.1 -0.7 143 141 A S T < 5S- 0 0 45 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.2 0.732 84.1-137.3 -75.9 -29.1 40.8 17.9 1.3 144 142 A D T < 5 + 0 0 142 -3,-0.7 2,-0.7 -4,-0.4 -3,-0.1 0.678 66.6 125.1 66.7 14.6 41.1 16.3 4.7 145 143 A N >< - 0 0 47 -5,-0.5 4,-2.3 1,-0.1 3,-0.3 -0.956 55.1-153.1 -98.0 117.6 37.3 16.2 4.8 146 144 A I H > S+ 0 0 31 -2,-0.7 4,-2.2 1,-0.2 -1,-0.1 0.706 91.3 56.0 -66.7 -19.0 36.6 12.5 5.4 147 145 A W H > S+ 0 0 22 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.878 108.3 46.2 -83.7 -37.8 33.2 12.7 3.7 148 146 A L H > S+ 0 0 19 -3,-0.3 4,-2.1 2,-0.2 -2,-0.2 0.888 114.0 50.0 -65.0 -39.6 34.7 14.1 0.5 149 147 A Q H X S+ 0 0 15 -4,-2.3 4,-1.7 -9,-0.2 -2,-0.2 0.914 110.4 49.7 -61.7 -45.0 37.4 11.3 0.8 150 148 A R H X S+ 0 0 11 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.839 107.0 56.7 -60.5 -34.8 34.6 8.8 1.3 151 149 A A H X S+ 0 0 0 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.926 103.8 51.4 -62.6 -48.0 33.0 10.3 -1.8 152 150 A A H < S+ 0 0 0 -4,-2.1 4,-0.3 1,-0.2 -2,-0.2 0.888 113.7 45.9 -53.6 -40.6 36.1 9.6 -3.9 153 151 A I H < S+ 0 0 1 -4,-1.7 3,-0.2 1,-0.2 -1,-0.2 0.844 119.9 37.4 -73.4 -37.0 36.1 5.9 -2.7 154 152 A L H >< S+ 0 0 0 -4,-2.1 3,-2.1 1,-0.2 4,-0.3 0.523 85.0 90.1 -99.5 -6.4 32.4 5.3 -3.2 155 153 A F T 3< S+ 0 0 0 -4,-1.7 3,-0.4 1,-0.3 -1,-0.2 0.857 96.8 44.3 -61.2 -31.7 31.4 7.1 -6.4 156 154 A Q T > S+ 0 0 6 -4,-0.3 3,-2.5 -3,-0.2 4,-0.3 0.378 80.8 116.4 -86.6 6.2 32.2 3.9 -8.4 157 155 A L T < S+ 0 0 12 -3,-2.1 3,-0.3 1,-0.3 -1,-0.2 0.774 81.8 34.3 -50.0 -38.9 30.5 1.6 -5.9 158 156 A K T 3 S+ 0 0 83 -3,-0.4 -1,-0.3 -39,-0.3 4,-0.1 0.123 85.7 109.1-105.3 22.0 27.8 0.4 -8.3 159 157 A Y X + 0 0 17 -3,-2.5 3,-2.2 1,-0.2 -1,-0.2 0.801 43.2 171.5 -75.0 -28.6 29.9 0.4 -11.4 160 158 A K G > S+ 0 0 82 -3,-0.3 3,-2.4 -4,-0.3 -1,-0.2 -0.305 76.9 5.7 55.3-126.6 30.2 -3.4 -11.9 161 159 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.610 131.2 62.5 -67.6 -6.5 31.9 -4.1 -15.3 162 160 A K G < S+ 0 0 132 -3,-2.2 -1,-0.3 -4,-0.1 -2,-0.2 0.510 74.4 125.9 -92.8 -6.0 32.3 -0.3 -15.7 163 161 A M < - 0 0 16 -3,-2.4 2,-1.1 1,-0.1 3,-0.1 -0.287 60.5-137.6 -58.9 131.2 34.6 -0.1 -12.6 164 162 A D > - 0 0 75 1,-0.2 4,-2.8 2,-0.0 5,-0.2 -0.827 20.3-171.9 -92.1 92.6 38.0 1.6 -13.4 165 163 A E H > S+ 0 0 78 -2,-1.1 4,-2.8 1,-0.2 5,-0.3 0.857 80.9 55.6 -52.6 -42.1 40.1 -0.8 -11.4 166 164 A E H > S+ 0 0 162 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.942 112.2 39.3 -62.2 -54.0 43.2 1.4 -12.0 167 165 A L H > S+ 0 0 31 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.896 114.5 56.1 -59.6 -44.8 41.6 4.6 -10.5 168 166 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.953 111.8 40.5 -51.5 -55.1 39.9 2.6 -7.7 169 167 A F H X S+ 0 0 33 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.835 113.0 55.3 -70.4 -29.9 43.2 1.1 -6.5 170 168 A W H X S+ 0 0 114 -4,-1.7 4,-1.5 -5,-0.3 -1,-0.2 0.916 111.3 45.5 -64.8 -43.5 44.9 4.4 -6.9 171 169 A I H X S+ 0 0 0 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.940 114.2 46.6 -60.9 -49.9 42.3 6.0 -4.7 172 170 A I H X S+ 0 0 0 -4,-2.8 4,-1.3 1,-0.2 -1,-0.2 0.771 108.2 58.8 -65.3 -28.4 42.4 3.2 -2.1 173 171 A G H < S+ 0 0 34 -4,-1.8 4,-0.3 1,-0.2 -1,-0.2 0.855 106.8 46.7 -70.5 -36.7 46.3 3.4 -2.2 174 172 A Q H < S+ 0 0 94 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.696 122.8 35.3 -75.6 -17.7 46.1 7.1 -1.2 175 173 A L H >< S+ 0 0 10 -4,-0.9 3,-1.6 -5,-0.1 -2,-0.2 0.473 84.0 95.9-118.7 -3.7 43.6 6.3 1.6 176 174 A H T 3< S+ 0 0 39 -4,-1.3 36,-0.3 1,-0.3 39,-0.1 0.853 83.0 57.2 -59.7 -36.3 44.5 2.9 3.1 177 175 A S T 3 S+ 0 0 101 -4,-0.3 -1,-0.3 34,-0.1 2,-0.2 0.382 78.6 125.4 -80.1 2.6 46.6 4.4 6.0 178 176 A S < - 0 0 21 -3,-1.6 6,-0.1 1,-0.1 34,-0.1 -0.428 55.1-150.4 -67.5 131.8 43.8 6.5 7.3 179 177 A K + 0 0 176 -2,-0.2 2,-0.4 4,-0.1 -1,-0.1 0.606 63.3 117.0 -65.1 -15.5 42.8 6.1 11.0 180 178 A E >> - 0 0 68 1,-0.2 4,-2.7 2,-0.1 3,-1.5 -0.431 60.1-151.0 -78.9 116.3 39.3 7.0 10.1 181 179 A F H 3> S+ 0 0 104 -2,-0.4 4,-2.7 1,-0.3 5,-0.3 0.861 97.7 53.0 -41.1 -44.7 36.6 4.5 10.6 182 180 A F H 3> S+ 0 0 32 2,-0.2 4,-0.6 1,-0.2 -1,-0.3 0.703 112.0 45.8 -76.7 -15.7 34.5 5.8 7.8 183 181 A I H <> S+ 0 0 0 -3,-1.5 4,-2.8 2,-0.2 -2,-0.2 0.890 112.8 48.2 -86.8 -52.2 37.4 5.6 5.3 184 182 A Q H X S+ 0 0 40 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.904 116.3 45.2 -52.1 -45.2 38.5 2.1 6.4 185 183 A K H X S+ 0 0 68 -4,-2.7 4,-2.7 -5,-0.3 -1,-0.2 0.856 111.5 51.2 -69.8 -39.9 34.8 0.8 6.1 186 184 A A H X S+ 0 0 0 -4,-0.6 4,-2.7 -5,-0.3 5,-0.3 0.955 109.6 50.8 -63.2 -46.8 34.2 2.6 2.8 187 185 A I H X S+ 0 0 1 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.921 113.4 45.7 -53.0 -46.6 37.4 0.9 1.4 188 186 A G H X S+ 0 0 0 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.901 112.2 52.6 -65.6 -39.9 36.2 -2.5 2.6 189 187 A W H X S+ 0 0 63 -4,-2.7 4,-3.1 2,-0.2 5,-0.2 0.959 109.8 44.4 -61.6 -53.3 32.8 -1.9 1.3 190 188 A V H X S+ 0 0 1 -4,-2.7 4,-3.2 1,-0.2 5,-0.2 0.877 113.6 52.9 -65.3 -33.0 33.8 -0.9 -2.3 191 189 A L H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.3 -1,-0.2 0.957 112.4 43.5 -65.5 -47.5 36.2 -3.9 -2.4 192 190 A R H < S+ 0 0 37 -4,-2.5 4,-0.4 2,-0.2 -2,-0.2 0.919 116.4 47.4 -62.5 -48.5 33.4 -6.4 -1.3 193 191 A E H >< S+ 0 0 35 -4,-3.1 3,-2.4 -5,-0.2 4,-0.4 0.974 113.7 47.7 -54.7 -53.1 30.9 -4.8 -3.7 194 192 A Y H >X S+ 0 0 22 -4,-3.2 4,-2.7 1,-0.3 3,-1.9 0.861 102.2 65.1 -60.7 -31.5 33.6 -4.9 -6.6 195 193 A A T 3< S+ 0 0 4 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.611 87.0 70.0 -65.9 -12.6 34.4 -8.5 -5.7 196 194 A K T <4 S+ 0 0 140 -3,-2.4 -1,-0.3 -4,-0.4 -2,-0.2 0.771 114.6 26.6 -72.0 -24.9 30.8 -9.4 -6.7 197 195 A T T <4 S+ 0 0 63 -3,-1.9 -2,-0.2 -4,-0.4 -3,-0.1 0.813 141.8 17.8-102.8 -43.8 31.9 -8.7 -10.3 198 196 A N >X + 0 0 51 -4,-2.7 4,-1.7 1,-0.1 3,-0.6 -0.528 66.8 161.0-134.3 65.5 35.7 -9.4 -10.2 199 197 A P H 3> S+ 0 0 40 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.877 72.7 55.9 -55.4 -51.8 36.5 -11.4 -7.1 200 198 A D H 3> S+ 0 0 107 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.795 108.1 49.3 -53.0 -38.8 40.0 -12.7 -8.1 201 199 A V H <> S+ 0 0 36 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.915 112.3 46.8 -71.7 -44.6 41.2 -9.2 -8.7 202 200 A V H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 5,-0.3 0.922 111.6 52.5 -56.4 -45.8 40.0 -8.1 -5.3 203 201 A W H X S+ 0 0 55 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.927 111.1 46.5 -58.4 -44.3 41.5 -11.2 -3.7 204 202 A E H X S+ 0 0 102 -4,-2.1 4,-1.0 2,-0.2 -1,-0.2 0.885 113.6 48.2 -69.9 -37.0 44.9 -10.5 -5.3 205 203 A Y H >X S+ 0 0 22 -4,-2.0 4,-0.9 1,-0.2 3,-0.6 0.941 113.7 46.2 -66.1 -48.8 44.9 -6.8 -4.3 206 204 A V H 3< S+ 0 0 5 -4,-2.8 3,-0.3 1,-0.2 -2,-0.2 0.857 113.8 49.5 -64.0 -36.4 43.9 -7.5 -0.7 207 205 A Q H 3< S+ 0 0 76 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.666 121.2 33.1 -76.2 -17.1 46.5 -10.2 -0.4 208 206 A N H << S+ 0 0 118 -4,-1.0 2,-0.4 -3,-0.6 -2,-0.2 0.287 108.8 65.7-126.5 11.0 49.4 -8.1 -1.8 209 207 A N S < S- 0 0 75 -4,-0.9 -1,-0.1 -3,-0.3 2,-0.0 -0.994 84.6 -98.6-140.0 141.4 48.7 -4.6 -0.7 210 208 A E + 0 0 144 -2,-0.4 2,-0.3 -3,-0.0 -34,-0.1 -0.318 48.7 159.8 -55.0 128.5 48.6 -2.8 2.7 211 209 A L - 0 0 27 -5,-0.1 -34,-0.1 -34,-0.1 -35,-0.1 -0.963 46.6-100.5-142.3 157.7 45.1 -2.3 4.2 212 210 A A >> - 0 0 13 -36,-0.3 4,-2.5 -2,-0.3 3,-0.7 -0.576 41.8-113.6 -66.2 145.9 43.9 -1.7 7.7 213 211 A P H 3> S+ 0 0 110 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.864 117.8 55.5 -52.3 -42.9 42.6 -5.0 9.1 214 212 A L H 3> S+ 0 0 28 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.891 109.8 46.0 -54.2 -44.4 39.0 -3.6 9.2 215 213 A S H <> S+ 0 0 0 -3,-0.7 4,-1.3 2,-0.2 -1,-0.2 0.929 114.8 46.2 -67.9 -46.3 39.2 -2.9 5.4 216 214 A K H >X S+ 0 0 75 -4,-2.5 4,-1.8 1,-0.2 3,-0.7 0.957 113.6 49.3 -59.1 -50.5 40.8 -6.2 4.5 217 215 A R H 3X S+ 0 0 148 -4,-3.1 4,-0.8 1,-0.3 -1,-0.2 0.897 111.9 47.4 -58.7 -44.2 38.3 -8.1 6.7 218 216 A E H 3< S+ 0 0 20 -4,-2.2 -1,-0.3 -5,-0.2 4,-0.2 0.759 109.4 56.6 -67.6 -26.9 35.3 -6.3 5.2 219 217 A A H << S+ 0 0 1 -4,-1.3 3,-0.4 -3,-0.7 -2,-0.2 0.915 114.2 32.2 -73.4 -43.9 36.6 -6.9 1.6 220 218 A I H >X S+ 0 0 21 -4,-1.8 4,-2.7 1,-0.2 3,-2.3 0.453 81.6 109.3 -98.6 -1.7 36.9 -10.6 1.6 221 219 A K T 3< S+ 0 0 87 -4,-0.8 -1,-0.2 1,-0.3 4,-0.2 0.778 88.1 36.9 -55.4 -31.1 34.1 -11.7 3.9 222 220 A H T 34 S+ 0 0 121 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.398 125.5 37.7 -99.8 4.9 31.9 -13.1 1.1 223 221 A I T X4 S+ 0 0 14 -3,-2.3 3,-2.1 2,-0.1 4,-0.3 0.465 85.9 90.0-131.2 -12.2 34.7 -14.6 -1.1 224 222 A K G >< S+ 0 0 100 -4,-2.7 3,-1.3 1,-0.3 -3,-0.1 0.813 79.9 68.8 -57.6 -26.9 37.2 -15.9 1.5 225 223 A Q G 3 S+ 0 0 103 -5,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.479 95.5 57.5 -68.6 -3.2 35.2 -19.2 1.3 226 224 A N G < 0 0 116 -3,-2.1 -1,-0.2 1,-0.0 -2,-0.2 0.471 360.0 360.0-110.6 -6.5 36.6 -19.6 -2.3 227 225 A Y < 0 0 107 -3,-1.3 -1,-0.0 -4,-0.3 -4,-0.0 -0.944 360.0 360.0-127.3 360.0 40.3 -19.6 -1.8