==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-FEB-11 3QUQ . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR Y.PATSKOVSKY,H.HUANG,R.TORO,J.A.GERLT,S.K.BURLEY,D.DUNAWAY-M . 225 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10549.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 162 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 10.7 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 . 1 0.4 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 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 39.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.7 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 0 2 0 0 1 3 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 3 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 0 A H > 0 0 196 0, 0.0 4,-1.6 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 66.2 19.1 -24.8 -26.8 2 1 A M H > + 0 0 45 223,-0.3 4,-2.8 222,-0.2 223,-0.1 0.938 360.0 51.2 -75.7 -48.7 18.9 -23.2 -23.3 3 2 A R H 4 S+ 0 0 141 221,-1.0 -1,-0.2 1,-0.2 222,-0.1 0.894 112.4 49.0 -51.3 -45.2 21.5 -25.2 -21.5 4 3 A K H 4 S+ 0 0 183 1,-0.2 -1,-0.2 3,-0.0 -2,-0.2 0.929 121.8 30.3 -63.7 -44.3 24.0 -24.5 -24.3 5 4 A K H < S+ 0 0 92 -4,-1.6 -2,-0.2 161,-0.1 -1,-0.2 0.799 89.8 102.9 -92.8 -29.8 23.5 -20.7 -24.4 6 5 A L < + 0 0 11 -4,-2.8 162,-0.2 -5,-0.2 161,-0.1 -0.297 26.8 156.0 -68.1 133.7 22.5 -19.6 -20.9 7 6 A K + 0 0 108 160,-2.9 102,-2.5 1,-0.3 2,-0.3 0.543 60.6 33.1-121.4 -27.8 25.2 -17.8 -18.9 8 7 A A E -ab 109 168A 2 159,-2.0 161,-1.1 100,-0.3 2,-0.5 -0.987 54.0-149.2-144.0 148.2 23.3 -15.7 -16.4 9 8 A V E -ab 110 169A 0 100,-1.9 102,-2.6 -2,-0.3 2,-0.9 -0.978 18.5-151.6-118.7 119.8 20.1 -15.6 -14.3 10 9 A L E -ab 111 170A 0 159,-3.5 161,-2.6 -2,-0.5 2,-0.5 -0.800 15.9-165.3-100.5 102.6 18.8 -12.2 -13.7 11 10 A F E -ab 112 171A 0 100,-3.0 102,-2.4 -2,-0.9 161,-0.1 -0.760 13.6-139.4 -92.3 128.7 16.9 -12.1 -10.4 12 11 A D - 0 0 4 159,-2.3 5,-0.5 -2,-0.5 102,-0.2 -0.367 16.5-142.0 -64.0 160.6 14.5 -9.3 -9.3 13 12 A M S >>>S+ 0 0 0 100,-0.5 3,-2.0 3,-0.2 5,-2.0 0.905 74.6 61.1 -93.7 -70.5 14.9 -8.4 -5.6 14 13 A D B 345S+f 18 0B 16 1,-0.3 159,-0.3 2,-0.2 5,-0.1 -0.426 122.7 4.7 -68.9 125.2 11.5 -7.6 -4.0 15 14 A G T 345S+ 0 0 1 3,-2.4 -1,-0.3 -2,-0.3 178,-0.2 0.458 133.7 54.0 83.2 1.3 9.1 -10.5 -4.2 16 15 A V T <45S+ 0 0 0 -3,-2.0 -3,-0.2 2,-0.3 -2,-0.2 0.554 123.1 14.3-125.6 -59.8 11.7 -12.9 -5.7 17 16 A L T <5S+ 0 0 0 -4,-1.7 76,-2.6 -5,-0.5 2,-0.4 0.882 133.0 37.0 -84.9 -43.9 14.8 -12.8 -3.5 18 17 A F B + 0 0 0 -2,-1.8 4,-2.3 -7,-0.2 3,-0.4 0.590 40.5 84.8 -99.6 -17.6 9.3 -8.0 1.2 21 20 A M H > S+ 0 0 9 -3,-0.4 4,-2.9 1,-0.2 5,-0.3 0.829 82.6 57.7 -65.4 -31.5 6.1 -7.4 -0.8 22 21 A P H > S+ 0 0 53 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.918 113.0 45.0 -61.7 -33.1 3.6 -8.2 2.0 23 22 A Y H > S+ 0 0 53 -3,-0.4 4,-2.5 -4,-0.2 -2,-0.2 0.904 113.4 47.0 -76.8 -42.1 5.3 -5.4 4.0 24 23 A H H X S+ 0 0 16 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.930 115.6 47.5 -61.1 -43.2 5.6 -2.9 1.1 25 24 A S H X S+ 0 0 3 -4,-2.9 4,-3.0 2,-0.2 5,-0.2 0.943 113.0 47.3 -63.7 -48.5 1.9 -3.6 0.2 26 25 A E H X S+ 0 0 56 -4,-2.4 4,-2.9 -5,-0.3 5,-0.2 0.907 112.6 49.3 -60.3 -44.6 0.8 -3.2 3.9 27 26 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.918 114.6 44.7 -63.0 -43.8 2.8 -0.0 4.4 28 27 A W H X S+ 0 0 24 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.927 115.4 47.8 -63.6 -46.9 1.3 1.5 1.2 29 28 A H H X S+ 0 0 11 -4,-3.0 4,-2.3 -5,-0.2 10,-0.3 0.935 116.3 42.8 -57.4 -48.6 -2.2 0.4 2.0 30 29 A Q H X S+ 0 0 65 -4,-2.9 4,-2.6 2,-0.2 -2,-0.2 0.891 110.8 53.3 -71.9 -41.5 -2.1 1.7 5.6 31 30 A V H X S+ 0 0 2 -4,-2.6 4,-1.0 -5,-0.2 -1,-0.2 0.942 113.9 45.0 -59.4 -43.5 -0.3 5.1 4.8 32 31 A M H ><>S+ 0 0 0 -4,-2.0 5,-2.8 -5,-0.2 3,-0.7 0.918 110.2 54.0 -65.5 -43.8 -3.1 5.8 2.3 33 32 A K H ><5S+ 0 0 114 -4,-2.3 3,-1.9 1,-0.3 -2,-0.2 0.893 103.9 55.3 -58.7 -41.6 -5.9 4.6 4.6 34 33 A T H 3<5S+ 0 0 91 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.806 108.8 49.2 -62.3 -27.0 -4.7 7.0 7.4 35 34 A H T <<5S- 0 0 87 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.275 122.5-107.5 -91.7 9.5 -5.0 9.9 4.8 36 35 A G T < 5S+ 0 0 71 -3,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.585 79.0 131.1 75.2 12.4 -8.5 8.7 3.8 37 36 A L < - 0 0 15 -5,-2.8 2,-0.8 -6,-0.2 -1,-0.3 -0.777 56.1-130.3-103.5 142.5 -7.3 7.4 0.5 38 37 A D + 0 0 101 -2,-0.3 2,-0.4 21,-0.1 -9,-0.1 -0.817 40.0 150.6 -96.9 101.7 -8.1 3.9 -1.0 39 38 A L - 0 0 0 -2,-0.8 -6,-0.2 -10,-0.3 -7,-0.1 -0.940 37.5-144.7-122.2 107.7 -5.0 2.0 -2.2 40 39 A S > - 0 0 46 -2,-0.4 4,-2.0 1,-0.1 5,-0.1 -0.257 20.8-114.0 -71.5 160.2 -5.9 -1.7 -1.8 41 40 A R H > S+ 0 0 117 1,-0.2 4,-1.2 2,-0.2 -1,-0.1 0.902 119.5 50.6 -57.6 -42.6 -3.2 -4.3 -0.8 42 41 A E H > S+ 0 0 108 1,-0.2 4,-1.4 2,-0.2 3,-0.3 0.904 106.9 52.6 -62.5 -44.0 -3.7 -5.9 -4.2 43 42 A E H > S+ 0 0 41 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.890 101.2 60.9 -64.0 -35.0 -3.3 -2.6 -6.1 44 43 A A H < S+ 0 0 7 -4,-2.0 3,-0.3 1,-0.2 4,-0.2 0.908 103.1 52.4 -57.1 -39.3 -0.0 -1.9 -4.3 45 44 A Y H >< S+ 0 0 17 -4,-1.2 3,-1.2 -3,-0.3 -1,-0.2 0.876 103.7 57.0 -62.8 -36.2 1.2 -5.1 -5.9 46 45 A M H 3< S+ 0 0 71 -4,-1.4 130,-0.3 1,-0.2 -1,-0.2 0.877 106.7 49.3 -61.6 -35.0 0.2 -3.8 -9.3 47 46 A H T >< S+ 0 0 20 -4,-1.6 3,-2.6 -3,-0.3 -1,-0.2 0.386 76.5 136.8 -87.6 2.5 2.3 -0.7 -8.9 48 47 A E T < S+ 0 0 23 -3,-1.2 128,-0.4 1,-0.3 129,-0.3 -0.336 70.8 30.3 -56.9 120.5 5.5 -2.7 -7.8 49 48 A G T 3 S+ 0 0 37 1,-0.5 -1,-0.3 -2,-0.1 99,-0.1 -0.045 93.2 112.9 117.5 -28.7 8.3 -1.0 -9.7 50 49 A R S < S- 0 0 90 -3,-2.6 -1,-0.5 1,-0.1 98,-0.1 -0.401 75.0-101.2 -72.9 153.6 6.9 2.5 -9.9 51 50 A T > - 0 0 93 1,-0.1 4,-2.2 -3,-0.1 5,-0.2 -0.298 30.0-113.6 -63.6 156.9 8.5 5.4 -8.0 52 51 A G H > S+ 0 0 16 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.916 119.1 56.4 -57.4 -42.4 6.9 6.5 -4.8 53 52 A A H > S+ 0 0 39 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.913 108.1 45.6 -57.2 -47.6 6.0 9.8 -6.6 54 53 A S H > S+ 0 0 44 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.897 112.6 49.8 -64.6 -42.1 4.2 8.0 -9.4 55 54 A T H X S+ 0 0 6 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.922 113.3 46.5 -59.3 -47.0 2.2 5.7 -7.1 56 55 A I H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.943 112.9 50.1 -61.7 -46.4 1.1 8.6 -4.9 57 56 A N H X S+ 0 0 27 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.850 106.1 54.5 -62.2 -41.6 0.2 10.6 -7.9 58 57 A I H X S+ 0 0 48 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.935 113.3 44.1 -56.4 -46.5 -1.9 7.8 -9.5 59 58 A V H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.5 0.912 112.5 50.4 -65.9 -45.0 -3.9 7.6 -6.2 60 59 A F H X>S+ 0 0 7 -4,-2.7 4,-2.5 2,-0.2 6,-1.0 0.934 112.2 48.0 -60.4 -45.7 -4.3 11.4 -5.8 61 60 A Q H X5S+ 0 0 95 -4,-2.6 4,-0.7 4,-0.2 -2,-0.2 0.924 116.3 42.4 -62.3 -45.5 -5.6 11.8 -9.4 62 61 A R H <5S+ 0 0 106 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.863 128.3 26.5 -66.3 -41.6 -8.1 8.9 -9.1 63 62 A E H <5S+ 0 0 84 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.818 134.2 26.4 -98.6 -36.5 -9.4 9.8 -5.7 64 63 A L H <5S- 0 0 88 -4,-2.5 -3,-0.2 -5,-0.5 -2,-0.1 0.404 96.1-124.6-109.9 -3.1 -8.9 13.5 -5.2 65 64 A G S < - 0 0 64 -2,-0.2 4,-2.2 1,-0.1 3,-0.2 -0.423 29.4-104.7 -78.5 164.0 2.6 18.4 -4.5 70 69 A Q H > S+ 0 0 101 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.820 123.6 51.8 -59.3 -32.4 6.3 17.6 -3.8 71 70 A E H > S+ 0 0 136 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.824 108.4 50.9 -76.3 -30.6 5.7 18.0 -0.0 72 71 A E H > S+ 0 0 58 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.910 113.1 45.9 -67.0 -44.1 2.7 15.6 -0.1 73 72 A I H X S+ 0 0 19 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.918 112.9 49.0 -62.7 -49.3 4.9 13.0 -1.9 74 73 A E H X S+ 0 0 116 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.892 114.8 45.3 -62.1 -40.2 7.9 13.5 0.4 75 74 A S H X S+ 0 0 59 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.934 115.2 45.2 -68.1 -50.4 5.7 13.2 3.6 76 75 A I H X S+ 0 0 5 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.918 114.3 48.7 -64.8 -42.5 3.6 10.2 2.4 77 76 A Y H X S+ 0 0 92 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.911 111.2 51.1 -63.9 -41.8 6.8 8.3 1.2 78 77 A H H X S+ 0 0 117 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.936 111.8 46.8 -56.2 -48.4 8.5 9.1 4.5 79 78 A E H X S+ 0 0 50 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.876 110.7 52.8 -63.6 -40.3 5.4 7.7 6.4 80 79 A K H X S+ 0 0 4 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.914 110.5 47.5 -58.8 -43.5 5.4 4.6 4.1 81 80 A S H X S+ 0 0 27 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.885 109.1 53.9 -67.2 -39.7 9.1 4.0 4.9 82 81 A I H X S+ 0 0 94 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.942 112.4 44.2 -57.6 -48.1 8.5 4.4 8.7 83 82 A L H >X S+ 0 0 46 -4,-2.4 4,-1.0 1,-0.2 3,-0.6 0.945 112.1 51.2 -63.8 -50.7 5.7 1.8 8.6 84 83 A F H >< S+ 0 0 11 -4,-2.8 3,-0.9 1,-0.2 -1,-0.2 0.915 111.6 47.8 -53.7 -45.7 7.7 -0.6 6.4 85 84 A N H 3< S+ 0 0 101 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.738 104.3 61.7 -70.0 -20.3 10.7 -0.4 8.8 86 85 A S H << S+ 0 0 82 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.713 93.3 78.4 -77.2 -19.8 8.4 -0.9 11.8 87 86 A Y S << S- 0 0 52 -4,-1.0 3,-0.1 -3,-0.9 -64,-0.0 -0.348 104.0 -74.3 -77.2 168.3 7.4 -4.3 10.5 88 87 A P - 0 0 86 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.206 62.2 -88.2 -55.9 154.1 9.7 -7.4 10.9 89 88 A E - 0 0 147 1,-0.1 2,-0.2 -3,-0.1 -4,-0.0 -0.475 53.0-101.9 -63.5 136.6 12.8 -7.4 8.6 90 89 A A - 0 0 2 -2,-0.1 -70,-0.2 -3,-0.1 -1,-0.1 -0.460 39.4-140.8 -64.0 127.7 11.8 -9.1 5.3 91 90 A E - 0 0 87 -72,-0.4 -72,-3.2 -2,-0.2 -1,-0.1 -0.408 32.0 -79.2 -79.4 165.7 13.0 -12.7 5.3 92 91 A R B -G 18 0B 87 -74,-0.3 -74,-0.3 1,-0.1 -1,-0.1 -0.385 55.2-104.4 -56.6 140.1 14.5 -14.5 2.2 93 92 A M >> - 0 0 15 -76,-2.6 3,-2.3 1,-0.1 4,-0.6 -0.524 41.8-105.0 -64.1 129.3 11.7 -15.7 -0.1 94 93 A P T 34 S+ 0 0 85 0, 0.0 120,-0.5 0, 0.0 119,-0.4 -0.390 109.4 25.5 -55.3 132.5 11.4 -19.5 0.4 95 94 A G T 3> S+ 0 0 0 118,-0.2 4,-2.4 119,-0.1 5,-0.2 0.115 95.9 97.6 99.4 -23.5 12.9 -21.2 -2.6 96 95 A A H <> S+ 0 0 0 -3,-2.3 4,-2.5 2,-0.2 5,-0.2 0.945 86.1 43.4 -68.3 -49.8 15.2 -18.3 -3.4 97 96 A W H X S+ 0 0 76 -4,-0.6 4,-3.0 2,-0.2 5,-0.2 0.941 115.4 51.1 -56.2 -47.9 18.3 -19.8 -1.8 98 97 A E H > S+ 0 0 74 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.919 112.3 44.4 -59.8 -44.7 17.5 -23.2 -3.3 99 98 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.916 113.3 51.1 -69.4 -41.0 17.2 -21.8 -6.8 100 99 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.929 112.0 47.6 -57.0 -48.1 20.3 -19.7 -6.5 101 100 A Q H X S+ 0 0 110 -4,-3.0 4,-2.4 -5,-0.2 -2,-0.2 0.919 112.5 49.9 -61.3 -43.1 22.3 -22.7 -5.3 102 101 A K H X S+ 0 0 45 -4,-2.5 4,-1.1 -5,-0.2 -2,-0.2 0.938 112.1 44.7 -60.7 -50.4 20.9 -24.8 -8.1 103 102 A V H <>S+ 0 0 0 -4,-2.9 5,-2.2 1,-0.2 3,-0.3 0.885 112.3 53.6 -65.5 -36.9 21.7 -22.3 -10.9 104 103 A K H ><5S+ 0 0 102 -4,-2.5 3,-1.9 -5,-0.3 -1,-0.2 0.919 105.5 52.9 -59.5 -43.0 25.2 -21.8 -9.4 105 104 A S H 3<5S+ 0 0 100 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.773 104.2 58.0 -65.0 -24.4 25.8 -25.5 -9.4 106 105 A E T 3<5S- 0 0 34 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.401 123.1-106.3 -83.4 0.3 24.9 -25.5 -13.2 107 106 A G T < 5S+ 0 0 63 -3,-1.9 2,-0.2 1,-0.3 -3,-0.2 0.630 75.1 138.1 84.1 18.0 27.7 -22.9 -13.8 108 107 A L < - 0 0 10 -5,-2.2 -1,-0.3 -6,-0.1 -100,-0.3 -0.610 52.1-125.3 -96.0 155.4 25.3 -20.0 -14.3 109 108 A T E -a 8 0A 58 -102,-2.5 -100,-1.9 -2,-0.2 2,-0.2 -0.895 19.0-140.6-103.7 113.0 26.0 -16.5 -12.8 110 109 A P E -a 9 0A 4 0, 0.0 2,-0.3 0, 0.0 24,-0.3 -0.508 23.1-178.2 -68.9 142.2 23.3 -15.0 -10.7 111 110 A M E -a 10 0A 1 -102,-2.6 -100,-3.0 -2,-0.2 2,-0.4 -0.922 20.3-133.9-131.2 157.1 22.7 -11.2 -11.1 112 111 A V E -ac 11 138A 0 25,-1.1 27,-2.7 -2,-0.3 2,-0.4 -0.964 17.6-175.1-112.5 133.8 20.3 -8.8 -9.3 113 112 A V E + c 0 139A 0 -102,-2.4 -100,-0.5 -2,-0.4 2,-0.3 -0.950 20.5 149.0-129.4 110.7 18.1 -6.4 -11.3 114 113 A T - 0 0 4 25,-2.5 -2,-0.0 -2,-0.4 -102,-0.0 -0.989 47.2-148.4-139.9 146.6 16.1 -3.9 -9.2 115 114 A G + 0 0 34 -2,-0.3 25,-0.1 25,-0.1 2,-0.1 0.360 68.2 121.5 -87.3 3.7 14.8 -0.4 -9.6 116 115 A S + 0 0 19 1,-0.1 25,-2.5 2,-0.1 26,-0.4 -0.392 41.5 179.8 -71.3 140.4 15.1 -0.2 -5.8 117 116 A G + 0 0 36 23,-0.2 2,-1.1 24,-0.2 -1,-0.1 0.112 42.3 130.6-114.2 16.2 17.3 2.4 -4.0 118 117 A Q >> - 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0 0 110 1,-0.1 3,-2.1 -2,-0.1 4,-0.6 -0.586 28.5-129.4 -67.8 131.1 -4.1 -13.2 -10.9 198 197 A G H >> S+ 0 0 11 -2,-0.3 4,-1.9 1,-0.3 3,-0.8 0.761 103.9 72.8 -54.4 -30.2 -1.4 -14.9 -12.9 199 198 A Q H 3> S+ 0 0 96 1,-0.2 4,-2.9 2,-0.2 -1,-0.3 0.822 88.2 61.5 -54.0 -30.8 -3.1 -13.7 -16.1 200 199 A V H <> S+ 0 0 42 -3,-2.1 4,-1.1 2,-0.2 -1,-0.2 0.883 106.1 46.1 -64.8 -36.0 -1.7 -10.2 -15.3 201 200 A L H <<>S+ 0 0 0 -3,-0.8 5,-1.8 -4,-0.6 4,-0.4 0.878 112.4 49.2 -75.1 -40.5 1.8 -11.6 -15.5 202 201 A L H ><5S+ 0 0 69 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.931 109.8 52.5 -58.3 -44.5 1.1 -13.4 -18.7 203 202 A D H 3<5S+ 0 0 122 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.806 102.8 59.9 -63.9 -28.3 -0.4 -10.2 -20.2 204 203 A A T 3<5S- 0 0 17 -4,-1.1 -1,-0.3 -5,-0.2 -22,-0.2 0.575 130.3 -89.8 -76.3 -12.8 2.8 -8.4 -19.2 205 204 A G T < 5 + 0 0 15 -3,-1.6 -17,-0.3 -4,-0.4 -3,-0.2 0.562 64.2 165.6 119.0 11.0 4.8 -10.7 -21.4 206 205 A A < - 0 0 15 -5,-1.8 -1,-0.2 1,-0.1 -17,-0.2 -0.344 26.3-158.1 -61.8 136.3 5.9 -13.6 -19.3 207 206 A D S S+ 0 0 74 -19,-2.7 2,-0.3 1,-0.2 -18,-0.2 0.827 81.6 13.6 -78.9 -35.0 7.3 -16.6 -21.3 208 207 A L E -e 189 0A 60 -20,-1.2 -18,-3.0 2,-0.0 2,-0.4 -0.956 69.8-151.2-137.3 154.2 6.5 -19.0 -18.4 209 208 A L E +e 190 0A 65 -2,-0.3 -18,-0.2 -20,-0.2 -20,-0.0 -0.995 14.9 174.6-131.5 127.0 4.5 -18.7 -15.3 210 209 A F E -e 191 0A 29 -20,-2.6 -18,-3.1 -2,-0.4 3,-0.1 -0.928 31.9-132.4-125.0 153.3 5.1 -20.5 -11.9 211 210 A P S S+ 0 0 89 0, 0.0 2,-0.3 0, 0.0 -20,-0.1 0.627 82.4 2.4 -83.6 -11.2 3.2 -20.0 -8.7 212 211 A S S > S- 0 0 39 -22,-0.1 4,-1.7 1,-0.1 -20,-0.1 -0.981 70.9-105.9-163.4 161.3 6.3 -19.7 -6.4 213 212 A M H > S+ 0 0 1 -119,-0.4 4,-2.6 -2,-0.3 -118,-0.2 0.872 118.7 53.9 -60.0 -40.2 10.1 -19.7 -6.3 214 213 A Q H > S+ 0 0 63 -120,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.899 107.4 50.6 -65.7 -36.6 10.2 -23.2 -4.9 215 214 A T H > S+ 0 0 44 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.856 110.7 49.8 -68.8 -36.1 8.0 -24.6 -7.7 216 215 A L H X S+ 0 0 0 -4,-1.7 4,-0.7 2,-0.2 3,-0.2 0.923 109.8 50.2 -62.1 -46.6 10.3 -22.9 -10.2 217 216 A C H >< S+ 0 0 12 -4,-2.6 3,-1.1 1,-0.2 4,-0.4 0.942 110.1 51.0 -57.7 -46.8 13.3 -24.5 -8.5 218 217 A D H 3< S+ 0 0 116 -4,-2.6 -1,-0.2 1,-0.2 3,-0.2 0.805 117.2 40.1 -56.5 -32.8 11.5 -27.9 -8.7 219 218 A S H >X S+ 0 0 37 -4,-1.3 4,-0.9 -3,-0.2 3,-0.8 0.373 85.3 101.7 -97.3 -1.1 10.8 -27.4 -12.4 220 219 A W H XX S+ 0 0 1 -3,-1.1 4,-1.9 -4,-0.7 3,-0.9 0.880 78.0 53.9 -58.5 -45.0 14.2 -25.8 -13.4 221 220 A D H 3> S+ 0 0 87 -4,-0.4 4,-1.0 1,-0.2 -1,-0.3 0.803 107.5 51.3 -57.5 -34.0 15.7 -29.0 -14.9 222 221 A T H <4 S+ 0 0 99 -3,-0.8 -1,-0.2 2,-0.2 -2,-0.2 0.624 108.0 52.4 -83.4 -15.5 12.7 -29.4 -17.2 223 222 A I H << S+ 0 0 22 -4,-0.9 -2,-0.2 -3,-0.9 -1,-0.2 0.862 106.6 54.2 -75.8 -43.4 13.0 -25.8 -18.4 224 223 A M H < 0 0 15 -4,-1.9 -221,-1.0 1,-0.2 -222,-0.2 0.711 360.0 360.0 -67.2 -27.2 16.7 -26.4 -19.2 225 224 A L < 0 0 196 -4,-1.0 -223,-0.3 -223,-0.1 -1,-0.2 0.968 360.0 360.0 -70.0 360.0 15.9 -29.5 -21.4