==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 12-MAY-06 2DPP . COMPND 2 MOLECULE: NITRILE HYDRATASE ALPHA SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SP. RAPC8; . AUTHOR T.L.TSEKOA,A.O.TASTAN-BISHOP,R.A.CAMERON,B.T.SEWELL, . 429 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18945.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 63.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 7.2 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 0.2 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 . 23 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 30.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.1 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 3 2 1 2 0 2 0 0 2 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 2 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 PARALLEL BRIDGES PER LADDER . 1 1 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 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 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 10 A I 0 0 155 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 108.7 73.7 28.1 73.8 2 11 A D > - 0 0 59 3,-0.2 3,-2.3 1,-0.1 0, 0.0 -0.670 360.0-135.4 -74.5 125.0 73.6 25.1 76.1 3 12 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.535 103.0 63.7 -71.7 -1.2 76.8 25.3 78.3 4 13 A R T 3 S+ 0 0 178 1,-0.2 3,-0.2 2,-0.1 -2,-0.0 0.658 111.1 39.7 -76.9 -20.9 77.5 21.6 77.8 5 14 A F X + 0 0 84 -3,-2.3 3,-1.4 1,-0.1 4,-0.2 -0.245 63.9 131.9-124.6 47.2 77.9 22.3 74.0 6 15 A P G > S+ 0 0 65 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.844 72.3 67.5 -68.3 -25.3 79.8 25.7 73.5 7 16 A H G 3 S+ 0 0 104 1,-0.3 261,-0.2 -3,-0.2 -2,-0.1 0.580 87.7 67.9 -70.7 -7.5 82.1 23.9 71.0 8 17 A H G < S+ 0 0 111 -3,-1.4 -1,-0.3 1,-0.1 -3,-0.0 0.699 90.9 71.8 -81.4 -13.1 79.1 23.6 68.7 9 18 A H < - 0 0 82 -3,-2.0 -1,-0.1 -4,-0.2 260,-0.1 -0.879 69.5-155.2-116.8 110.5 79.0 27.3 68.1 10 19 A P - 0 0 58 0, 0.0 259,-0.1 0, 0.0 -2,-0.0 -0.380 30.8 -99.2 -77.2 159.3 81.5 29.1 66.0 11 20 A R - 0 0 109 -2,-0.1 2,-0.1 1,-0.1 5,-0.0 -0.586 46.6-119.7 -65.1 133.5 82.5 32.8 66.3 12 21 A P >> - 0 0 74 0, 0.0 3,-1.3 0, 0.0 4,-1.0 -0.442 23.8-108.2 -69.1 163.0 80.6 34.5 63.5 13 22 A Q H 3> S+ 0 0 88 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.853 119.9 67.1 -63.1 -27.6 82.8 36.3 60.9 14 23 A S H 3> S+ 0 0 64 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.837 95.7 56.5 -59.1 -31.7 81.5 39.5 62.4 15 24 A F H <> S+ 0 0 16 -3,-1.3 4,-2.9 2,-0.2 -1,-0.2 0.943 105.6 48.1 -64.8 -48.0 83.5 38.6 65.5 16 25 A W H X S+ 0 0 12 -4,-1.0 4,-3.0 1,-0.2 -2,-0.2 0.959 111.3 52.0 -60.2 -45.4 86.8 38.2 63.6 17 26 A E H X S+ 0 0 63 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.935 112.6 45.3 -51.0 -48.2 86.1 41.6 61.9 18 27 A A H X S+ 0 0 2 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.901 111.9 51.1 -67.9 -39.9 85.5 43.2 65.4 19 28 A R H X S+ 0 0 26 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.923 108.6 52.1 -60.2 -48.5 88.5 41.6 66.9 20 29 A A H X S+ 0 0 0 -4,-3.0 4,-2.1 -5,-0.2 -1,-0.2 0.910 111.6 46.6 -53.0 -48.9 90.7 42.8 64.1 21 30 A K H X S+ 0 0 35 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.863 110.6 52.9 -63.8 -36.7 89.4 46.4 64.6 22 31 A A H X S+ 0 0 0 -4,-2.7 4,-3.2 2,-0.2 5,-0.2 0.934 110.4 47.2 -61.8 -48.3 90.0 46.2 68.4 23 32 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.882 112.2 49.2 -62.8 -43.6 93.6 45.0 67.9 24 33 A E H X S+ 0 0 21 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.980 114.6 45.9 -56.7 -53.2 94.3 47.8 65.4 25 34 A S H X S+ 0 0 2 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.938 113.9 46.3 -56.0 -56.8 92.8 50.4 67.8 26 35 A L H X S+ 0 0 0 -4,-3.2 4,-2.1 1,-0.2 6,-0.3 0.927 114.7 49.4 -50.8 -44.9 94.6 49.2 70.9 27 36 A L H <>S+ 0 0 0 -4,-2.2 5,-1.9 -5,-0.2 6,-1.6 0.845 111.6 47.0 -69.9 -35.0 97.9 49.0 69.0 28 37 A I H ><5S+ 0 0 6 -4,-2.5 3,-2.3 4,-0.2 -2,-0.2 0.977 111.4 50.6 -70.1 -58.2 97.6 52.5 67.5 29 38 A E H 3<5S+ 0 0 103 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.825 112.7 47.3 -40.5 -40.5 96.7 54.1 70.9 30 39 A K T 3<5S- 0 0 75 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.336 115.0-115.5 -90.0 8.9 99.7 52.4 72.7 31 40 A G T < 5S+ 0 0 34 -3,-2.3 -3,-0.2 2,-0.1 -2,-0.1 0.670 84.0 118.7 64.9 15.9 102.1 53.4 70.0 32 41 A H S - 0 0 0 -2,-0.3 4,-1.5 1,-0.1 283,-0.2 -0.899 31.7-110.9-128.1 174.4 100.7 53.3 63.0 35 44 A S H > S+ 0 0 31 281,-2.6 4,-1.7 -2,-0.3 282,-0.2 0.897 118.4 48.2 -67.0 -41.8 98.2 53.8 60.1 36 45 A D H > S+ 0 0 35 280,-0.9 4,-1.6 2,-0.2 -1,-0.2 0.719 105.1 56.7 -77.1 -22.1 101.0 53.9 57.6 37 46 A A H > S+ 0 0 0 2,-0.2 4,-1.6 1,-0.1 -1,-0.2 0.929 110.3 46.2 -70.4 -46.3 102.8 50.8 58.9 38 47 A I H X S+ 0 0 8 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.895 114.4 47.2 -58.3 -41.6 99.5 48.8 58.3 39 48 A E H X S+ 0 0 96 -4,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.814 105.9 58.2 -80.5 -28.1 99.0 50.2 54.9 40 49 A R H X S+ 0 0 25 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.911 108.9 46.2 -61.7 -41.5 102.6 49.7 53.8 41 50 A V H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 5,-0.3 0.967 112.9 48.4 -63.3 -52.4 102.1 45.9 54.5 42 51 A I H X S+ 0 0 16 -4,-2.2 4,-3.1 1,-0.2 5,-0.4 0.905 111.1 51.3 -55.8 -45.7 98.8 45.8 52.7 43 52 A K H X>S+ 0 0 93 -4,-2.5 5,-2.2 1,-0.2 4,-1.9 0.925 110.2 50.7 -58.5 -46.5 100.3 47.7 49.7 44 53 A H H <>S+ 0 0 8 -4,-2.3 5,-1.8 3,-0.2 -2,-0.2 0.961 119.1 33.5 -54.3 -56.8 103.2 45.2 49.6 45 54 A Y H <5S+ 0 0 3 -4,-2.4 75,-0.3 3,-0.2 -2,-0.2 0.827 122.3 43.3 -76.4 -36.1 101.1 42.0 49.6 46 55 A E H <5S+ 0 0 40 -4,-3.1 -1,-0.2 -5,-0.3 -3,-0.2 0.824 137.2 3.0 -79.1 -27.9 98.0 43.1 47.6 47 56 A H T <5S+ 0 0 133 -4,-1.9 -3,-0.2 -5,-0.4 -2,-0.1 0.725 121.9 56.1-129.6 -47.8 99.9 45.0 44.8 48 57 A E T - 0 0 0 65,-0.2 3,-1.4 -2,-0.2 4,-0.5 -0.976 63.6 -87.3-178.8 167.5 102.8 38.6 42.5 51 60 A P T 3> S+ 0 0 24 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.626 107.1 84.3 -61.7 -11.5 103.2 35.4 40.4 52 61 A M H 3> S+ 0 0 103 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.767 83.8 58.6 -65.4 -26.3 104.9 37.6 37.7 53 62 A N H <> S+ 0 0 22 -3,-1.4 4,-1.4 64,-0.3 3,-0.3 0.952 108.3 41.8 -68.6 -47.5 108.2 37.3 39.5 54 63 A G H > S+ 0 0 0 63,-1.7 4,-2.8 -4,-0.5 -2,-0.2 0.829 111.3 59.5 -61.9 -30.9 108.2 33.5 39.3 55 64 A A H X S+ 0 0 5 -4,-1.8 4,-2.1 62,-0.2 -1,-0.2 0.866 103.5 50.3 -71.8 -30.3 107.0 33.9 35.7 56 65 A K H X S+ 0 0 105 -4,-1.4 4,-2.2 -3,-0.3 -1,-0.2 0.844 110.7 48.8 -71.8 -34.4 110.1 35.9 34.9 57 66 A V H X S+ 0 0 1 -4,-1.4 4,-2.9 2,-0.2 5,-0.2 0.949 110.9 50.9 -72.3 -45.4 112.4 33.3 36.4 58 67 A V H X S+ 0 0 0 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.926 112.8 44.7 -55.9 -51.6 110.6 30.5 34.4 59 68 A A H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.883 112.8 52.3 -63.4 -37.6 110.9 32.3 31.1 60 69 A K H X S+ 0 0 62 -4,-2.2 4,-2.9 1,-0.2 8,-0.3 0.980 109.8 48.3 -58.7 -53.5 114.6 33.2 31.9 61 70 A A H < S+ 0 0 2 -4,-2.9 7,-0.3 1,-0.2 -1,-0.2 0.834 113.0 50.2 -51.9 -37.6 115.3 29.5 32.6 62 71 A W H < S+ 0 0 30 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.878 119.5 32.9 -75.7 -33.5 113.5 28.6 29.3 63 72 A T H < S+ 0 0 55 -4,-2.3 -2,-0.2 -3,-0.2 -1,-0.2 0.711 118.4 52.5 -94.4 -19.9 115.5 31.0 27.1 64 73 A D X - 0 0 51 -4,-2.9 4,-2.6 -5,-0.2 3,-0.3 -0.901 59.2-174.9-120.0 94.6 118.9 31.0 28.9 65 74 A P H > S+ 0 0 104 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.811 86.8 55.9 -61.9 -29.8 120.2 27.4 29.4 66 75 A A H > S+ 0 0 57 2,-0.2 4,-2.0 1,-0.1 5,-0.1 0.887 110.8 44.7 -65.8 -39.3 123.2 28.7 31.5 67 76 A F H > S+ 0 0 4 -3,-0.3 4,-2.9 2,-0.2 5,-0.2 0.969 109.2 54.5 -73.7 -46.5 120.8 30.4 33.9 68 77 A K H X S+ 0 0 62 -4,-2.6 4,-2.4 -8,-0.3 5,-0.2 0.926 110.9 48.2 -44.3 -53.1 118.4 27.3 34.2 69 78 A Q H X S+ 0 0 122 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.893 111.0 48.1 -59.0 -42.0 121.4 25.3 35.2 70 79 A R H X S+ 0 0 119 -4,-2.0 4,-2.0 2,-0.2 3,-0.3 0.961 112.0 52.6 -58.3 -50.0 122.6 27.9 37.8 71 80 A L H < S+ 0 0 0 -4,-2.9 23,-0.3 1,-0.2 -2,-0.2 0.872 110.7 44.1 -52.4 -52.0 119.0 28.0 39.2 72 81 A L H < S+ 0 0 62 -4,-2.4 3,-0.2 1,-0.2 -1,-0.2 0.786 115.1 50.5 -68.9 -27.6 118.6 24.2 39.7 73 82 A E H < S- 0 0 137 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.829 137.3 -2.7 -78.3 -34.6 122.1 24.0 41.2 74 83 A D X + 0 0 77 -4,-2.0 4,-2.2 -5,-0.1 -1,-0.2 -0.503 66.0 169.6-160.8 75.0 121.7 26.8 43.8 75 84 A S H > S+ 0 0 8 -3,-0.2 4,-3.1 1,-0.2 5,-0.3 0.834 76.6 61.6 -67.4 -28.7 118.3 28.5 43.5 76 85 A E H > S+ 0 0 48 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.948 109.4 41.9 -67.7 -40.6 118.8 30.4 46.8 77 86 A T H > S+ 0 0 62 1,-0.2 4,-2.3 2,-0.2 3,-0.2 0.979 117.7 44.3 -66.5 -56.9 121.8 32.2 45.5 78 87 A V H X S+ 0 0 10 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.909 114.9 48.0 -55.5 -45.7 120.4 32.9 42.0 79 88 A L H <>S+ 0 0 3 -4,-3.1 5,-2.2 1,-0.2 4,-0.3 0.845 110.4 51.6 -68.8 -32.1 117.0 34.0 43.2 80 89 A R H ><5S+ 0 0 153 -4,-1.5 3,-1.4 -5,-0.3 -1,-0.2 0.883 105.7 55.6 -72.0 -37.6 118.4 36.3 45.8 81 90 A E H 3<5S+ 0 0 154 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.783 105.3 54.1 -61.9 -26.8 120.7 37.9 43.1 82 91 A L T 3<5S- 0 0 68 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.558 121.4-107.3 -80.9 -8.1 117.5 38.7 41.1 83 92 A G T < 5S+ 0 0 56 -3,-1.4 2,-1.7 -4,-0.3 -3,-0.2 0.354 80.3 130.3 90.8 3.3 115.9 40.5 44.1 84 93 A Y < + 0 0 39 -5,-2.2 2,-0.3 -6,-0.2 33,-0.1 -0.500 42.4 106.0 -94.0 76.8 113.4 37.7 44.8 85 94 A Y + 0 0 47 -2,-1.7 2,-0.3 31,-0.2 5,-0.2 -0.975 34.6 90.4-148.2 146.8 114.0 37.5 48.5 86 95 A G S > S+ 0 0 0 -2,-0.3 3,-2.3 3,-0.3 244,-0.2 -0.975 71.4 2.6 159.5-163.6 112.2 38.5 51.7 87 96 A L T 3 S+ 0 0 5 242,-1.6 28,-0.1 1,-0.3 242,-0.1 -0.315 133.7 2.3 -53.8 121.9 109.7 37.4 54.3 88 97 A Q T 3 S+ 0 0 6 27,-0.1 -1,-0.3 -2,-0.1 27,-0.3 0.662 124.7 76.0 64.5 21.8 108.7 33.8 53.6 89 98 A G < + 0 0 1 -3,-2.3 3,-0.3 25,-0.2 -3,-0.3 -0.020 53.6 110.9-141.7 36.3 111.1 33.7 50.7 90 99 A E S S+ 0 0 8 1,-0.3 2,-0.4 73,-0.2 74,-0.1 0.746 87.5 28.5 -83.3 -27.7 114.4 33.4 52.4 91 100 A H S S+ 0 0 11 72,-0.4 74,-2.7 2,-0.0 2,-0.5 -0.807 77.6 173.0-135.7 89.8 115.2 29.8 51.3 92 101 A I E -a 165 0A 3 -2,-0.4 2,-0.4 -3,-0.3 74,-0.2 -0.923 10.4-167.1-104.3 122.9 113.4 29.1 48.0 93 102 A R E -a 166 0A 49 72,-3.4 74,-2.7 -2,-0.5 2,-0.5 -0.867 10.4-146.4-103.8 146.7 114.1 25.8 46.0 94 103 A V E -a 167 0A 13 -2,-0.4 2,-0.5 -23,-0.3 74,-0.2 -0.913 10.2-163.9-113.8 129.7 113.0 25.2 42.4 95 104 A V E -a 168 0A 15 72,-2.2 74,-2.7 -2,-0.5 2,-0.5 -0.977 18.1-132.0-120.5 126.4 112.0 21.6 41.5 96 105 A E E -a 169 0A 73 -2,-0.5 2,-0.3 72,-0.2 72,-0.1 -0.680 4.6-141.5 -92.2 120.9 112.0 20.8 37.8 97 106 A N + 0 0 8 72,-2.4 2,-0.3 -2,-0.5 5,-0.2 -0.626 28.5 178.3 -66.3 136.6 109.0 19.1 36.0 98 107 A T B > -B 101 0B 49 3,-2.6 3,-0.8 -2,-0.3 73,-0.1 -0.761 47.9 -83.2-129.8 178.1 110.4 16.7 33.4 99 108 A D T 3 S+ 0 0 123 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.793 128.9 26.6 -53.6 -32.3 108.5 14.2 31.0 100 109 A T T 3 S+ 0 0 74 1,-0.1 54,-3.2 53,-0.1 2,-0.4 0.348 115.6 64.2-118.0 6.4 108.3 11.5 33.7 101 110 A V E < -Bc 98 154B 16 -3,-0.8 -3,-2.6 52,-0.2 2,-0.4 -0.984 57.0-175.3-132.6 120.7 108.4 13.5 37.0 102 111 A H E - c 0 155B 4 52,-3.1 54,-2.5 -2,-0.4 2,-0.4 -0.979 11.4-154.0-114.5 127.7 105.7 16.0 37.9 103 112 A N E + c 0 156B 3 -2,-0.4 2,-0.4 52,-0.2 54,-0.2 -0.810 12.7 179.8 -99.9 140.0 106.1 18.1 41.1 104 113 A V E - c 0 157B 0 52,-2.2 54,-2.7 -2,-0.4 2,-0.3 -0.998 13.9-145.5-136.5 142.5 103.4 19.6 43.1 105 114 A V E + c 0 158B 4 89,-2.5 2,-0.3 -2,-0.4 54,-0.2 -0.826 22.1 158.5-115.4 154.6 103.6 21.7 46.2 106 115 A V E - c 0 159B 0 52,-1.9 54,-2.8 -2,-0.3 2,-0.4 -0.954 36.0-139.7-157.3 156.1 101.5 22.0 49.4 107 116 A C > - 0 0 0 18,-0.4 3,-0.7 -2,-0.3 24,-0.1 -0.888 21.2-178.8-121.6 94.9 101.5 23.1 53.0 108 117 A T T 3 S+ 0 0 0 -2,-0.4 102,-1.0 1,-0.2 -1,-0.1 0.879 80.1 51.0 -65.1 -27.4 99.5 20.4 54.8 109 118 A L T 3 S- 0 0 3 100,-0.2 -1,-0.2 101,-0.1 2,-0.1 0.567 133.0 -37.0 -84.7 -19.3 99.9 22.1 58.2 110 119 A X S < S- 0 0 17 -3,-0.7 -3,-0.2 2,-0.1 21,-0.1 -0.347 88.6 -61.7-167.9 -93.4 98.8 25.7 57.2 111 120 A S + 0 0 9 49,-0.1 15,-0.1 -5,-0.1 -3,-0.1 0.310 56.4 171.9-165.5 4.5 99.4 27.7 53.9 112 121 A X + 0 0 6 48,-0.2 48,-0.2 2,-0.0 -2,-0.1 -0.111 12.7 154.3 -46.9 128.8 103.2 28.2 53.5 113 122 A Y - 0 0 2 -25,-0.1 2,-2.2 52,-0.1 54,-0.1 -0.980 53.4 -99.9-163.1 137.2 104.1 29.7 50.1 114 123 A P >>> - 0 0 2 0, 0.0 4,-2.5 0, 0.0 3,-2.3 -0.379 38.3-179.9 -79.6 81.4 107.0 31.7 48.8 115 124 A W H 3>5S+ 0 0 15 -2,-2.2 4,-2.1 -27,-0.3 -65,-0.2 0.817 75.9 58.8 -41.2 -54.3 105.5 35.3 48.9 116 125 A P H 345S+ 0 0 7 0, 0.0 -1,-0.3 0, 0.0 -31,-0.2 0.717 120.7 27.0 -55.0 -18.4 108.6 37.1 47.5 117 126 A L H <45S+ 0 0 0 -3,-2.3 -63,-1.7 2,-0.2 -64,-0.3 0.788 136.6 20.9-111.1 -37.2 108.5 34.9 44.3 118 127 A L H <5S- 0 0 2 -4,-2.5 -3,-0.2 1,-0.3 2,-0.1 0.471 91.9-135.9-117.7 -5.7 104.9 33.9 43.7 119 128 A G << - 0 0 0 -4,-2.1 -1,-0.3 -5,-0.5 -2,-0.2 -0.457 61.8 -7.8 80.0-153.3 102.8 36.4 45.7 120 129 A L S S- 0 0 2 -75,-0.3 3,-0.1 -71,-0.2 109,-0.0 -0.529 80.9-105.9 -84.0 143.4 99.9 35.3 47.9 121 130 A P - 0 0 7 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.149 41.9 -89.7 -61.5 157.2 98.7 31.6 47.7 122 131 A P >> - 0 0 0 0, 0.0 4,-1.0 0, 0.0 3,-0.7 -0.365 34.9-113.5 -59.0 152.3 95.5 30.6 45.9 123 132 A S G >4 S+ 0 0 45 1,-0.2 3,-0.8 2,-0.2 4,-0.2 0.901 117.0 47.4 -49.7 -49.3 92.3 30.5 47.9 124 133 A W G >4 S+ 0 0 7 1,-0.2 3,-1.1 96,-0.2 6,-0.4 0.696 98.5 68.6 -69.7 -22.5 92.1 26.7 47.6 125 134 A Y G <4 S+ 0 0 0 -3,-0.7 -18,-0.4 1,-0.3 -1,-0.2 0.844 101.9 46.4 -70.3 -30.8 95.7 26.1 48.5 126 135 A K G << S+ 0 0 20 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.449 97.5 93.9 -87.1 0.7 95.0 27.2 52.1 127 136 A E S <> S- 0 0 89 -3,-1.1 4,-1.7 -4,-0.2 3,-0.4 -0.624 82.4-115.5-104.4 152.8 91.8 25.1 52.5 128 137 A P H > S+ 0 0 19 0, 0.0 4,-2.8 0, 0.0 5,-0.4 0.749 104.7 64.5 -53.1 -36.2 91.5 21.6 53.9 129 138 A A H > S+ 0 0 11 87,-0.2 4,-1.9 2,-0.2 5,-0.2 0.966 112.1 34.3 -58.7 -47.6 90.4 19.7 50.8 130 139 A Y H > S+ 0 0 1 -6,-0.4 4,-2.2 -3,-0.4 5,-0.2 0.943 118.7 51.1 -73.5 -49.0 93.6 20.3 48.9 131 140 A R H < S+ 0 0 3 -4,-1.7 4,-0.5 -7,-0.3 81,-0.2 0.894 116.9 40.9 -48.9 -51.3 96.0 20.1 52.0 132 141 A A H < S+ 0 0 0 -4,-2.8 80,-2.1 79,-0.2 4,-0.3 0.848 122.3 36.9 -64.6 -44.9 94.4 16.7 53.1 133 142 A R H >X S+ 0 0 21 -4,-1.9 4,-3.2 -5,-0.4 3,-1.4 0.847 98.3 69.5 -87.3 -34.3 94.2 15.0 49.7 134 143 A V T 3< S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.3 -3,-0.1 0.791 100.0 50.2 -67.3 -26.7 97.1 16.0 47.6 135 144 A V T 34 S+ 0 0 2 -4,-0.5 -1,-0.3 -5,-0.2 -2,-0.1 0.701 121.3 33.3 -78.4 -19.0 99.6 14.0 49.7 136 145 A K T <4 S+ 0 0 13 -3,-1.4 -2,-0.2 -4,-0.3 -3,-0.1 0.772 136.9 16.0-105.2 -38.1 97.6 10.8 49.6 137 146 A E >X + 0 0 40 -4,-3.2 4,-2.2 1,-0.1 3,-0.7 -0.425 64.4 158.1-138.4 64.1 95.9 11.0 46.2 138 147 A P H 3> S+ 0 0 1 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.840 75.2 59.6 -57.4 -33.6 97.7 13.6 44.1 139 148 A R H 3> S+ 0 0 32 1,-0.2 4,-1.3 2,-0.2 10,-0.1 0.878 108.6 43.5 -66.8 -33.2 96.4 11.9 40.8 140 149 A Q H <> S+ 0 0 107 -3,-0.7 4,-1.4 2,-0.2 -1,-0.2 0.860 113.6 50.2 -77.3 -35.6 92.8 12.5 41.8 141 150 A V H X S+ 0 0 0 -4,-2.2 4,-0.6 1,-0.2 3,-0.4 0.957 110.1 50.6 -66.6 -48.2 93.5 16.0 43.0 142 151 A L H ><>S+ 0 0 1 -4,-2.8 5,-2.3 1,-0.2 3,-1.4 0.857 102.4 61.3 -57.5 -31.5 95.2 16.9 39.8 143 152 A K H ><5S+ 0 0 121 -4,-1.3 3,-1.8 1,-0.3 -1,-0.2 0.892 98.8 56.6 -66.7 -40.8 92.3 15.5 37.7 144 153 A E H 3<5S+ 0 0 71 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.677 105.5 51.8 -56.4 -23.8 90.0 18.1 39.3 145 154 A F T <<5S- 0 0 23 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.414 126.6-103.1 -91.0 1.9 92.4 20.7 38.0 146 155 A G T < 5S+ 0 0 70 -3,-1.8 2,-0.8 -4,-0.3 -3,-0.2 0.487 86.2 122.8 93.8 5.5 92.2 19.2 34.5 147 156 A L < + 0 0 19 -5,-2.3 2,-0.8 49,-0.2 -2,-0.2 -0.866 33.5 176.9-107.7 103.5 95.6 17.5 34.7 148 157 A D - 0 0 119 -2,-0.8 -9,-0.1 -5,-0.1 -8,-0.1 -0.815 14.5-165.1-108.2 86.8 95.3 13.7 34.1 149 158 A L - 0 0 19 -2,-0.8 -6,-0.0 -10,-0.1 6,-0.0 -0.411 23.2-106.6 -73.5 148.9 98.9 12.3 34.1 150 159 A P > - 0 0 77 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.319 29.1-111.5 -69.4 161.2 99.7 8.8 32.8 151 160 A D T 3 S+ 0 0 137 1,-0.3 264,-0.3 263,-0.0 -2,-0.1 0.779 116.8 64.2 -62.2 -30.2 100.5 6.0 35.4 152 161 A S T 3 S+ 0 0 78 2,-0.1 2,-0.4 0, 0.0 -1,-0.3 0.458 82.9 87.4 -75.1 -7.6 104.1 6.1 34.1 153 162 A V S < S- 0 0 9 -3,-1.9 2,-0.4 -52,-0.0 -52,-0.2 -0.828 75.9-135.6 -90.2 133.0 104.7 9.7 35.3 154 163 A E E -c 101 0B 70 -54,-3.2 -52,-3.1 -2,-0.4 2,-0.5 -0.725 12.5-147.8 -81.5 138.6 106.0 9.9 38.9 155 164 A I E -cd 102 416B 0 260,-2.5 262,-1.6 -2,-0.4 2,-0.6 -0.960 9.5-167.8-109.4 127.3 104.4 12.5 41.1 156 165 A R E -cd 103 417B 68 -54,-2.5 -52,-2.2 -2,-0.5 2,-0.4 -0.988 6.2-161.3-112.0 119.1 106.6 14.0 43.8 157 166 A V E -cd 104 418B 0 260,-2.5 262,-3.0 -2,-0.6 2,-0.6 -0.891 5.1-153.9 -99.4 135.9 104.5 16.0 46.3 158 167 A W E -cd 105 419B 14 -54,-2.7 -52,-1.9 -2,-0.4 2,-0.6 -0.930 4.8-157.6-117.6 108.6 106.6 18.6 48.4 159 168 A D E -cd 106 420B 0 260,-3.1 2,-1.9 -2,-0.6 262,-0.7 -0.799 13.3-139.2 -92.8 123.0 105.1 19.4 51.8 160 169 A S + 0 0 1 -54,-2.8 -48,-0.2 -2,-0.6 -49,-0.1 -0.262 46.1 147.3 -81.2 62.7 106.4 22.7 53.2 161 170 A S + 0 0 0 -2,-1.9 -1,-0.2 202,-0.1 2,-0.2 0.569 65.0 38.1 -74.5 -10.0 106.8 21.6 56.8 162 171 A S S S- 0 0 2 2,-0.4 -50,-0.0 -3,-0.2 259,-0.0 -0.511 103.8 -86.2-123.0-160.9 109.8 24.0 57.4 163 172 A E S S+ 0 0 14 -2,-0.2 -72,-0.4 2,-0.1 -73,-0.2 0.616 94.6 107.3 -89.7 -8.8 110.7 27.5 56.3 164 173 A I - 0 0 1 -74,-0.1 -2,-0.4 -72,-0.1 2,-0.3 -0.482 60.3-156.2 -58.0 134.0 112.2 26.1 53.1 165 174 A R E -a 92 0A 0 -74,-2.7 -72,-3.4 -2,-0.2 2,-0.4 -0.864 3.2-145.7-117.4 154.3 109.8 27.0 50.2 166 175 A F E -a 93 0A 5 -2,-0.3 2,-0.4 -74,-0.2 -72,-0.2 -0.966 11.9-175.2-125.5 136.7 109.3 25.3 46.8 167 176 A M E -a 94 0A 0 -74,-2.7 -72,-2.2 -2,-0.4 2,-0.4 -0.975 23.5-131.6-120.1 145.2 108.5 26.6 43.4 168 177 A V E -a 95 0A 0 25,-2.3 -72,-0.2 -2,-0.4 27,-0.2 -0.773 6.9-145.2 -96.7 133.1 107.9 24.2 40.4 169 178 A L E -a 96 0A 2 -74,-2.7 -72,-2.4 -2,-0.4 -66,-0.1 -0.841 24.7-150.8 -94.7 103.3 109.6 24.9 37.1 170 179 A P - 0 0 1 0, 0.0 2,-0.2 0, 0.0 28,-0.1 -0.358 21.2 -97.9 -70.9 155.4 107.0 23.9 34.5 171 180 A Q - 0 0 85 -73,-0.1 28,-0.4 1,-0.1 -73,-0.1 -0.492 36.7-110.0 -72.3 138.4 108.0 22.5 31.0 172 181 A R - 0 0 90 -2,-0.2 -1,-0.1 1,-0.1 4,-0.1 -0.554 44.1-127.2 -60.9 126.3 108.0 25.0 28.1 173 182 A P - 0 0 17 0, 0.0 3,-0.4 0, 0.0 27,-0.1 -0.237 21.8 -92.2 -73.4 169.4 105.0 23.8 25.9 174 183 A E S S+ 0 0 158 1,-0.2 0, 0.0 2,-0.1 0, 0.0 -0.214 102.5 44.6 -57.9 160.6 104.9 23.0 22.2 175 184 A G S S+ 0 0 42 26,-0.1 -1,-0.2 1,-0.1 0, 0.0 0.683 76.8 106.9 78.3 20.9 104.0 25.9 19.7 176 185 A T > + 0 0 4 -3,-0.4 3,-1.6 25,-0.1 -1,-0.1 0.093 40.4 150.4-120.9 18.7 106.2 28.7 21.2 177 186 A E T 3 S+ 0 0 150 1,-0.2 3,-0.1 0, 0.0 -3,-0.0 -0.259 70.5 3.5 -51.7 134.2 108.9 28.8 18.5 178 187 A G T 3 S+ 0 0 80 1,-0.2 -1,-0.2 0, 0.0 2,-0.2 0.491 91.0 132.7 68.6 6.5 110.5 32.2 18.1 179 188 A M < - 0 0 43 -3,-1.6 -1,-0.2 1,-0.1 -3,-0.0 -0.622 54.5-114.3 -86.9 153.3 108.6 34.0 20.8 180 189 A T > - 0 0 78 -2,-0.2 4,-2.8 -3,-0.1 3,-0.4 -0.238 24.4 -99.0 -83.6 174.2 110.7 36.2 23.2 181 190 A E H > S+ 0 0 84 1,-0.2 4,-1.7 2,-0.2 -119,-0.1 0.924 123.6 47.5 -51.8 -49.5 111.6 36.0 26.9 182 191 A E H > S+ 0 0 167 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.744 111.6 49.9 -67.6 -30.8 108.9 38.6 27.7 183 192 A E H >4 S+ 0 0 97 -3,-0.4 3,-0.7 2,-0.2 4,-0.4 0.896 109.5 50.5 -73.6 -46.6 106.3 36.9 25.6 184 193 A L H >X S+ 0 0 0 -4,-2.8 3,-1.2 1,-0.2 4,-0.6 0.807 102.0 61.7 -61.6 -33.8 106.9 33.5 27.2 185 194 A A H 3< S+ 0 0 20 -4,-1.7 3,-0.5 1,-0.2 -1,-0.2 0.781 97.1 59.1 -64.0 -30.2 106.6 35.0 30.7 186 195 A K T << S+ 0 0 187 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.623 101.1 57.7 -72.9 -13.4 103.0 35.9 29.9 187 196 A L T <4 S+ 0 0 38 -3,-1.2 2,-0.7 -4,-0.4 -1,-0.2 0.673 83.1 98.9 -81.3 -24.4 102.3 32.2 29.3 188 197 A V < - 0 0 12 -4,-0.6 2,-0.2 -3,-0.5 -133,-0.1 -0.490 62.4-157.3 -75.3 111.7 103.5 31.2 32.7 189 198 A T > - 0 0 48 -2,-0.7 4,-1.1 1,-0.1 3,-0.3 -0.593 26.8-122.4 -90.4 151.6 100.5 30.7 35.0 190 199 A R T >4 S+ 0 0 11 -2,-0.2 3,-0.6 1,-0.2 4,-0.4 0.853 113.3 54.5 -39.8 -50.8 100.4 30.8 38.8 191 200 A D G >>>S+ 0 0 7 1,-0.2 4,-1.7 2,-0.2 5,-1.3 0.868 99.0 58.5 -62.6 -37.0 99.1 27.2 38.8 192 201 A S G 345S+ 0 0 0 -3,-0.3 -1,-0.2 1,-0.3 -2,-0.2 0.840 103.9 55.2 -64.7 -23.5 101.9 25.7 36.7 193 202 A M G <<5S+ 0 0 1 -4,-1.1 -25,-2.3 -3,-0.6 -1,-0.3 0.548 108.2 45.8 -91.7 -7.7 104.3 27.0 39.4 194 203 A I T <45S- 0 0 2 -3,-1.3 -89,-2.5 -4,-0.4 -1,-0.2 0.556 115.9-119.6 -94.4 -18.6 102.5 25.1 42.1 195 204 A G T <5S+ 0 0 0 -4,-1.7 -3,-0.2 2,-0.3 -2,-0.1 0.475 83.8 115.4 95.0 5.9 102.4 22.0 39.9 196 205 A V S - 0 0 12 -2,-1.5 3,-1.9 1,-0.1 58,-0.1 -0.272 65.1 -96.9 -98.4 177.5 95.0 19.2 66.0 207 4 B I T 3 S+ 0 0 37 1,-0.3 -1,-0.1 56,-0.2 -2,-0.0 0.575 116.4 72.5 -68.2 -14.3 92.5 19.7 63.1 208 5 B H T 3 S+ 0 0 2 1,-0.2 2,-1.8 55,-0.2 -1,-0.3 0.753 79.8 77.3 -65.8 -24.3 95.2 21.8 61.4 209 6 B D < + 0 0 5 -3,-1.9 -1,-0.2 1,-0.2 -100,-0.2 -0.611 57.9 152.1 -89.0 82.1 97.2 18.6 60.6 210 7 B V > + 0 0 0 -2,-1.8 3,-2.8 -102,-1.0 -1,-0.2 0.552 15.0 130.4 -95.4 -4.5 95.0 17.5 57.7 211 8 B G T 3 S+ 0 0 9 1,-0.3 156,-0.3 -3,-0.2 -79,-0.2 -0.226 82.0 10.9 -58.0 124.6 97.4 15.5 55.6 212 9 B G T 3 S+ 0 0 16 -80,-2.1 -1,-0.3 1,-0.3 2,-0.1 0.414 94.4 134.0 93.7 -4.0 95.8 12.1 54.8 213 10 B M < - 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