==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 17-JUN-03 1UGP . COMPND 2 MOLECULE: NITRILE HYDRATASE ALPHA SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDONOCARDIA THERMOPHILA; . AUTHOR A.MIYANAGA,S.FUSHINOBU,K.ITO,H.SHOUN,T.WAKAGI . 429 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18573.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 281 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 6.8 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 . 21 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 138 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.3 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 3 2 1 0 3 0 0 0 4 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 1 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 PARALLEL BRIDGES PER LADDER . 0 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 1 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 2 A T 0 0 123 0, 0.0 217,-0.0 0, 0.0 216,-0.0 0.000 360.0 360.0 360.0 142.9 4.3 26.1 -5.1 2 3 A E + 0 0 171 2,-0.0 2,-0.3 3,-0.0 3,-0.0 -0.274 360.0 176.4 -60.9 138.7 4.8 22.7 -6.7 3 4 A N > - 0 0 51 3,-0.1 3,-1.6 4,-0.1 -1,-0.0 -0.901 20.5-157.2-145.2 107.8 7.8 20.7 -5.5 4 5 A I T 3 S+ 0 0 148 -2,-0.3 -2,-0.0 1,-0.3 -1,-0.0 0.641 93.7 59.1 -63.1 -13.3 8.1 17.2 -7.0 5 6 A L T 3 S+ 0 0 149 2,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.617 85.4 101.4 -89.7 -15.3 10.2 16.2 -4.0 6 7 A R < - 0 0 97 -3,-1.6 -3,-0.1 1,-0.1 3,-0.1 -0.553 67.3-130.7 -82.7 134.5 7.6 17.0 -1.3 7 8 A K - 0 0 131 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.1 -0.183 42.4 -81.0 -68.0 168.1 5.4 14.4 0.4 8 9 A S > - 0 0 65 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.283 37.1-113.2 -70.0 157.7 1.6 15.0 0.6 9 10 A D H > S+ 0 0 122 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.880 118.7 55.3 -59.1 -36.3 0.2 17.3 3.3 10 11 A E H > S+ 0 0 138 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.921 109.3 44.7 -63.2 -46.6 -1.4 14.2 4.9 11 12 A E H > S+ 0 0 84 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.876 113.1 51.8 -66.5 -36.7 1.9 12.4 5.2 12 13 A I H X S+ 0 0 33 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.929 110.9 47.6 -65.3 -44.6 3.6 15.5 6.5 13 14 A Q H X S+ 0 0 65 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.892 110.5 52.2 -64.2 -39.7 1.0 16.0 9.1 14 15 A K H X S+ 0 0 125 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.916 112.2 45.6 -63.1 -43.5 1.2 12.3 10.2 15 16 A E H X S+ 0 0 40 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.931 113.8 47.7 -66.0 -47.9 5.0 12.6 10.6 16 17 A I H X S+ 0 0 11 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.914 108.5 55.8 -60.3 -43.0 4.9 15.9 12.5 17 18 A T H X S+ 0 0 64 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.926 110.2 44.8 -56.6 -45.8 2.2 14.6 14.8 18 19 A A H X S+ 0 0 4 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.906 113.9 49.6 -65.9 -42.4 4.3 11.6 15.8 19 20 A R H X S+ 0 0 83 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.892 113.0 46.4 -64.7 -39.7 7.4 13.7 16.3 20 21 A V H X S+ 0 0 2 -4,-2.9 4,-2.8 2,-0.2 -2,-0.2 0.898 111.4 50.4 -71.0 -39.9 5.6 16.3 18.4 21 22 A K H X S+ 0 0 42 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.893 111.0 51.1 -65.7 -36.1 3.9 13.6 20.6 22 23 A A H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.942 113.0 43.2 -65.1 -48.4 7.3 12.0 21.1 23 24 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.908 113.0 53.9 -64.1 -40.3 9.0 15.2 22.2 24 25 A E H X S+ 0 0 18 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.917 104.4 54.5 -59.8 -44.3 6.0 16.1 24.3 25 26 A S H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.888 110.4 47.0 -58.9 -37.5 6.2 12.8 26.1 26 27 A M H X S+ 0 0 14 -4,-1.6 4,-1.5 2,-0.2 -1,-0.2 0.906 111.3 48.4 -72.3 -42.1 9.9 13.5 27.0 27 28 A L H <>S+ 0 0 0 -4,-2.3 5,-1.6 1,-0.2 6,-1.0 0.831 110.5 54.0 -67.8 -29.8 9.3 17.1 28.2 28 29 A I H ><5S+ 0 0 3 -4,-2.2 3,-1.4 -5,-0.2 -1,-0.2 0.926 107.4 49.6 -68.6 -43.7 6.4 15.7 30.3 29 30 A E H 3<5S+ 0 0 117 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.801 105.6 57.7 -65.3 -28.5 8.7 13.2 32.0 30 31 A Q T 3<5S- 0 0 73 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.583 112.2-124.2 -75.7 -11.4 11.2 16.0 32.7 31 32 A G T < 5S+ 0 0 20 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.574 85.4 105.6 78.9 11.6 8.4 17.7 34.6 32 33 A I S - 0 0 1 -2,-0.4 4,-1.9 1,-0.1 5,-0.1 -0.930 42.4-111.5-137.7 162.2 2.0 19.5 31.6 35 36 A T H > S+ 0 0 53 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.873 117.7 52.5 -63.8 -36.6 -1.4 19.1 29.9 36 37 A S H > S+ 0 0 36 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.874 106.9 52.6 -68.7 -32.8 -2.8 22.1 31.9 37 38 A M H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.909 111.1 47.6 -67.3 -40.8 0.1 24.3 30.8 38 39 A I H X S+ 0 0 9 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.947 113.0 47.6 -63.8 -48.9 -0.6 23.4 27.2 39 40 A D H X S+ 0 0 107 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.843 110.3 52.8 -62.4 -35.9 -4.3 24.1 27.6 40 41 A R H X S+ 0 0 58 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.939 109.3 47.3 -67.2 -47.3 -3.7 27.4 29.3 41 42 A M H X S+ 0 0 1 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.904 114.8 47.5 -60.0 -42.1 -1.4 28.8 26.6 42 43 A A H X S+ 0 0 4 -4,-2.0 4,-1.2 1,-0.2 5,-0.2 0.911 109.9 52.1 -66.0 -43.9 -3.9 27.7 23.9 43 44 A E H X>S+ 0 0 78 -4,-2.3 4,-2.1 1,-0.2 5,-0.8 0.893 107.0 54.0 -60.3 -41.9 -6.9 29.2 25.7 44 45 A I H X>S+ 0 0 0 -4,-2.1 5,-3.0 1,-0.2 4,-1.4 0.934 115.6 37.1 -59.6 -48.2 -5.2 32.6 26.1 45 46 A Y H <5S+ 0 0 8 -4,-1.6 75,-0.3 3,-0.2 -1,-0.2 0.531 117.3 50.7 -86.9 -4.4 -4.5 33.0 22.4 46 47 A E H <5S+ 0 0 71 -4,-1.2 -2,-0.2 -3,-0.3 -1,-0.2 0.753 133.9 2.5 -98.2 -30.1 -7.7 31.4 21.1 47 48 A N H <5S+ 0 0 106 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.610 129.5 43.5-132.4 -19.2 -10.1 33.5 23.2 48 49 A E T <> S- 0 0 9 -2,-0.6 3,-2.1 66,-0.3 4,-0.6 -0.946 75.1 -70.8-161.7-179.4 -6.6 39.0 19.9 51 52 A P H 3> S+ 0 0 41 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.600 112.5 78.2 -60.3 -13.7 -7.0 41.9 17.4 52 53 A H H 3> S+ 0 0 101 1,-0.2 4,-1.2 2,-0.2 66,-0.1 0.785 92.0 55.0 -66.4 -24.5 -10.1 43.2 19.3 53 54 A L H <> S+ 0 0 28 -3,-2.1 4,-1.4 2,-0.2 3,-0.3 0.929 107.0 46.8 -72.9 -46.2 -7.6 44.6 21.8 54 55 A G H X S+ 0 0 0 63,-2.0 4,-2.6 -4,-0.6 -2,-0.2 0.891 107.9 58.7 -61.9 -36.7 -5.7 46.5 19.2 55 56 A A H X S+ 0 0 7 -4,-2.2 4,-2.6 62,-0.3 -1,-0.2 0.866 101.8 54.0 -59.7 -38.6 -9.0 47.8 17.9 56 57 A K H X S+ 0 0 98 -4,-1.2 4,-1.5 -3,-0.3 -1,-0.2 0.889 109.8 47.1 -63.3 -39.7 -9.8 49.3 21.3 57 58 A V H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.924 111.8 50.9 -67.8 -44.6 -6.5 51.2 21.2 58 59 A V H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.929 110.8 46.8 -59.6 -48.6 -7.1 52.4 17.7 59 60 A V H X S+ 0 0 5 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.829 110.9 52.5 -66.2 -31.1 -10.6 53.7 18.4 60 61 A K H X S+ 0 0 57 -4,-1.5 4,-0.8 -5,-0.2 8,-0.3 0.927 110.6 47.8 -69.4 -41.8 -9.4 55.5 21.5 61 62 A A H >< S+ 0 0 2 -4,-2.3 3,-0.6 1,-0.2 7,-0.3 0.896 111.1 51.8 -63.3 -40.8 -6.7 57.2 19.5 62 63 A W H 3< S+ 0 0 28 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.805 119.9 34.3 -64.3 -33.6 -9.3 58.2 16.9 63 64 A T H 3< S+ 0 0 55 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.312 118.0 52.4-106.5 6.7 -11.6 59.7 19.5 64 65 A D S+ 0 0 92 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.837 90.2 52.3 -54.6 -39.2 -6.2 63.4 20.5 66 67 A E H > S+ 0 0 101 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.922 110.0 46.7 -67.1 -43.2 -4.4 63.4 23.8 67 68 A F H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.900 109.6 55.7 -64.5 -39.8 -4.3 59.6 24.1 68 69 A K H X S+ 0 0 52 -4,-2.5 4,-2.4 -7,-0.3 -1,-0.2 0.899 106.2 50.9 -58.4 -41.7 -3.2 59.4 20.4 69 70 A K H X S+ 0 0 131 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.937 112.5 46.0 -61.0 -46.3 -0.2 61.7 21.3 70 71 A R H X S+ 0 0 100 -4,-2.0 4,-2.6 1,-0.2 8,-0.3 0.869 110.6 54.3 -64.2 -37.7 0.7 59.4 24.2 71 72 A L H < S+ 0 0 0 -4,-2.8 23,-0.6 1,-0.2 -2,-0.2 0.918 111.8 42.6 -63.1 -45.4 0.3 56.3 22.0 72 73 A L H < S+ 0 0 59 -4,-2.4 3,-0.2 1,-0.2 -1,-0.2 0.771 115.3 51.8 -73.1 -25.0 2.7 57.6 19.3 73 74 A A H < S- 0 0 78 -4,-1.7 2,-0.2 1,-0.3 -2,-0.2 0.897 134.4 -1.6 -76.9 -43.5 5.1 58.8 22.0 74 75 A D X - 0 0 75 -4,-2.6 4,-2.5 -5,-0.1 -1,-0.3 -0.742 62.7-172.0-153.3 95.9 5.3 55.5 23.9 75 76 A G H > S+ 0 0 2 17,-0.9 4,-2.5 -3,-0.2 5,-0.2 0.874 85.7 51.3 -57.6 -44.3 3.1 52.6 22.6 76 77 A T H > S+ 0 0 20 16,-0.8 4,-1.6 2,-0.2 -1,-0.2 0.949 113.9 42.7 -60.7 -51.3 3.8 50.3 25.6 77 78 A E H > S+ 0 0 97 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.900 114.6 50.8 -64.4 -40.6 2.9 52.8 28.2 78 79 A A H >< S+ 0 0 2 -4,-2.5 3,-1.2 -8,-0.3 4,-0.4 0.929 109.8 49.2 -63.7 -45.2 -0.2 54.1 26.3 79 80 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.2 1,-0.3 3,-1.5 0.818 101.1 65.2 -64.5 -29.2 -1.6 50.6 25.8 80 81 A K H ><5S+ 0 0 122 -4,-1.6 3,-1.5 1,-0.3 -1,-0.3 0.748 87.6 69.7 -64.6 -22.9 -1.1 49.9 29.5 81 82 A E T <<5S+ 0 0 95 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.760 104.2 42.4 -64.8 -25.1 -3.7 52.6 30.2 82 83 A L T < 5S- 0 0 39 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.220 123.3-105.7-103.9 11.0 -6.2 50.1 28.7 83 84 A G T < 5S+ 0 0 72 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.750 78.5 136.5 70.2 24.7 -4.7 47.1 30.5 84 85 A I < + 0 0 7 -5,-2.2 2,-0.3 -6,-0.1 -1,-0.2 -0.906 27.1 75.7-109.7 129.5 -3.2 45.9 27.3 85 86 A G + 0 0 21 -2,-0.5 2,-0.4 31,-0.2 245,-0.1 -0.953 34.8 102.9 160.7-178.3 0.4 44.6 27.1 86 87 A G > + 0 0 8 3,-0.3 3,-2.0 -2,-0.3 242,-0.2 -0.896 59.6 42.3 125.1-147.5 2.7 41.7 27.8 87 88 A L T 3 S- 0 0 5 240,-2.1 240,-0.1 239,-0.4 -2,-0.0 -0.163 125.5 -2.7 -50.9 122.0 4.4 38.9 25.9 88 89 A Q T 3 S+ 0 0 12 27,-0.1 27,-0.7 26,-0.1 -1,-0.3 0.713 126.5 70.8 64.6 26.9 5.9 40.0 22.6 89 90 A G < + 0 0 0 -3,-2.0 -3,-0.3 25,-0.2 3,-0.2 0.047 53.6 119.4-152.9 21.0 4.6 43.5 23.0 90 91 A E S S+ 0 0 20 1,-0.3 2,-0.5 -5,-0.1 75,-0.1 0.806 85.9 33.2 -61.2 -32.7 6.9 44.7 25.8 91 92 A D E S+a 165 0A 22 73,-0.5 75,-3.1 -5,-0.1 2,-0.4 -0.941 79.8 174.8-129.8 104.6 8.1 47.4 23.5 92 93 A M E -a 166 0A 7 -2,-0.5 -17,-0.9 -3,-0.2 -16,-0.8 -0.927 14.6-171.0-115.9 139.3 5.6 48.8 21.0 93 94 A M E -a 167 0A 33 73,-3.0 75,-2.0 -2,-0.4 2,-0.4 -0.972 13.0-155.4-129.1 111.9 5.9 51.6 18.6 94 95 A W E -a 168 0A 5 -23,-0.6 2,-0.4 -2,-0.5 75,-0.2 -0.731 5.6-158.1 -89.8 137.9 2.8 52.7 16.9 95 96 A V E -a 169 0A 9 73,-2.7 75,-3.1 -2,-0.4 2,-0.5 -0.969 12.9-130.4-121.3 131.9 3.0 54.5 13.5 96 97 A E E -a 170 0A 68 -2,-0.4 2,-0.2 73,-0.2 5,-0.1 -0.683 8.9-142.6 -89.7 122.7 0.3 56.8 12.1 97 98 A N + 0 0 7 73,-2.6 2,-0.2 -2,-0.5 5,-0.2 -0.550 31.3 169.0 -75.8 141.5 -1.1 56.4 8.5 98 99 A T - 0 0 33 3,-2.6 74,-0.1 -2,-0.2 -1,-0.0 -0.754 52.9 -86.9-139.5-174.0 -1.9 59.8 6.9 99 100 A D S S+ 0 0 116 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.722 129.5 38.7 -72.2 -19.2 -2.8 61.2 3.5 100 101 A E S S+ 0 0 131 1,-0.2 55,-1.6 54,-0.1 2,-0.4 0.653 117.9 44.1-103.6 -20.8 1.0 61.5 2.8 101 102 A V E -b 155 0B 26 53,-0.2 -3,-2.6 -5,-0.1 2,-0.4 -0.980 53.3-168.0-134.8 140.5 2.3 58.2 4.3 102 103 A H E -b 156 0B 4 53,-2.6 55,-3.1 -2,-0.4 2,-0.3 -0.994 14.5-155.4-124.9 130.7 1.3 54.6 4.5 103 104 A H E +b 157 0B 15 -2,-0.4 2,-0.3 53,-0.2 55,-0.2 -0.783 12.7 177.6-106.9 147.6 2.9 52.1 6.9 104 105 A V E -b 158 0B 0 53,-2.0 55,-3.0 -2,-0.3 2,-0.3 -0.987 15.9-144.8-147.3 136.9 3.2 48.4 6.7 105 106 A V E +b 159 0B 6 90,-2.6 2,-0.3 -2,-0.3 55,-0.2 -0.786 22.0 160.3-109.1 153.8 5.0 46.0 9.1 106 107 A V E -b 160 0B 1 53,-2.6 55,-2.8 -2,-0.3 2,-0.4 -0.972 35.5-140.3-160.8 159.9 7.0 42.8 8.6 107 108 A C > + 0 0 0 18,-0.3 3,-0.5 -2,-0.3 24,-0.1 -0.861 22.4 178.1-126.4 90.2 9.5 40.5 10.2 108 109 A T T 3 S+ 0 0 0 -2,-0.4 103,-0.9 1,-0.2 104,-0.2 0.819 79.6 53.3 -64.5 -28.7 11.8 39.5 7.4 109 110 A L T 3 S- 0 0 1 101,-0.2 -1,-0.2 102,-0.1 53,-0.1 0.681 133.3 -42.2 -81.8 -19.3 13.9 37.5 9.7 110 111 A X S < S- 0 0 24 -3,-0.5 -3,-0.2 2,-0.1 21,-0.1 -0.117 88.1 -56.6-167.0 -89.5 11.2 35.3 11.2 111 112 A S + 0 0 10 50,-0.1 -3,-0.1 -5,-0.1 16,-0.1 0.324 56.2 168.1-165.4 12.5 7.6 36.2 12.4 112 113 A X + 0 0 12 49,-0.2 49,-0.2 14,-0.1 -2,-0.1 -0.056 14.4 160.5 -43.2 127.7 7.9 39.0 15.0 113 114 A Y - 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0 0 14 -3,-0.9 2,-0.3 -4,-0.5 -134,-0.1 -0.752 56.6-179.8 -88.5 119.8 -10.7 48.2 12.6 190 191 A T > - 0 0 15 -2,-0.6 4,-1.0 1,-0.1 5,-0.1 -0.754 43.2-114.1-115.2 164.4 -9.2 44.9 11.3 191 192 A R H >> S+ 0 0 68 -2,-0.3 3,-0.7 1,-0.2 4,-0.7 0.914 119.9 55.0 -59.5 -41.2 -6.0 43.0 12.1 192 193 A E H >>>S+ 0 0 39 1,-0.3 4,-1.9 2,-0.2 5,-1.2 0.844 102.4 55.0 -62.1 -36.5 -5.0 43.8 8.5 193 194 A S H 345S+ 0 0 0 1,-0.2 -1,-0.3 2,-0.2 -2,-0.2 0.746 108.1 49.6 -70.6 -23.0 -5.4 47.5 9.0 194 195 A M H <<5S+ 0 0 1 -4,-1.0 -25,-2.7 -3,-0.7 -1,-0.2 0.563 111.4 47.9 -91.5 -10.3 -3.0 47.3 12.0 195 196 A I H <<5S- 0 0 0 -4,-0.7 -90,-2.6 -3,-0.6 -2,-0.2 0.701 112.4-123.1 -94.3 -29.2 -0.4 45.4 10.0 196 197 A G T <5S+ 0 0 0 -4,-1.9 -3,-0.2 2,-0.3 -4,-0.1 0.420 81.9 113.5 101.0 1.0 -0.8 47.9 7.2 197 198 A V S - 0 0 7 -2,-1.6 3,-1.5 1,-0.1 54,-0.1 -0.372 53.6-120.2 -78.3 157.3 21.0 31.7 6.2 208 4 B V T 3 S+ 0 0 62 1,-0.3 -1,-0.1 52,-0.2 52,-0.1 0.817 107.5 76.7 -63.2 -26.9 18.2 31.3 3.6 209 5 B Y T 3 S+ 0 0 10 51,-0.3 2,-2.3 1,-0.2 -1,-0.3 0.729 72.2 85.1 -53.6 -28.9 15.8 32.2 6.4 210 6 B D < + 0 0 2 -3,-1.5 -1,-0.2 1,-0.2 -101,-0.2 -0.551 59.4 159.4 -76.3 74.8 16.9 35.9 5.9 211 7 B V > + 0 0 2 -2,-2.3 3,-2.8 -103,-0.9 -1,-0.2 0.509 16.1 128.4 -83.3 -10.0 14.4 36.3 3.1 212 8 B G T 3 S+ 0 0 6 1,-0.3 153,-0.3 -104,-0.2 -80,-0.2 -0.302 86.6 8.4 -53.7 116.2 14.0 40.0 2.9 213 9 B G T 3 S+ 0 0 14 -81,-2.3 -1,-0.3 1,-0.3 2,-0.2 0.315 91.6 141.9 96.4 -10.4 14.6 40.9 -0.7 214 10 B T < - 0 0 48 -3,-2.8 -1,-0.3 -86,-0.1 3,-0.3 -0.459 38.7-147.9 -68.6 134.3 14.6 37.4 -2.0 215 11 B D + 0 0 98 1,-0.2 -1,-0.0 -2,-0.2 -82,-0.0 -0.674 67.7 35.5 -99.9 158.8 12.9 36.9 -5.4 216 12 B G + 0 0 81 -2,-0.2 -1,-0.2 1,-0.1 -87,-0.1 0.550 65.8 126.3 80.5 11.7 11.0 33.9 -6.7 217 13 B L - 0 0 35 -3,-0.3 -88,-0.2 1,-0.2 -87,-0.1 0.582 68.0-125.1 -77.9 -8.2 9.4 32.6 -3.5 218 14 B G - 0 0 37 -89,-0.1 -1,-0.2 -90,-0.1 3,-0.1 -0.206 38.7 -35.0 93.8 174.5 6.0 32.7 -5.2 219 15 B P - 0 0 109 0, 0.0 2,-0.2 0, 0.0 -90,-0.1 -0.312 69.5 -93.8 -71.4 154.8 2.5 34.2 -4.5 220 16 B I - 0 0 21 -91,-0.1 2,-0.8 -92,-0.1 -96,-0.1 -0.501 29.9-141.5 -71.1 132.0 1.2 34.6 -0.9 221 17 B N + 0 0 110 -2,-0.2 -94,-0.1 -97,-0.1 -91,-0.1 -0.889 35.2 162.4 -96.0 107.5 -1.0 31.8 0.2 222 18 B R - 0 0 73 -2,-0.8 -2,-0.0 -99,-0.1 0, 0.0 -0.863 24.9-154.7-136.1 101.0 -3.7 33.5 2.2 223 19 B P - 0 0 61 0, 0.0 -99,-0.1 0, 0.0 3,-0.1 -0.282 33.5-111.0 -66.1 158.6 -7.0 31.7 3.0 224 20 B A S S- 0 0 113 1,-0.2 2,-0.3 0, 0.0 0, 0.0 0.834 97.1 -10.1 -60.5 -32.2 -10.1 33.9 3.7 225 21 B D - 0 0 128 2,-0.0 -1,-0.2 -103,-0.0 0, 0.0 -0.959 67.1-175.3-158.4 166.3 -9.9 32.8 7.3 226 22 B E - 0 0 45 -2,-0.3 2,-0.1 -3,-0.1 4,-0.0 -0.978 30.0-101.1-164.9 154.8 -8.1 30.3 9.5 227 23 B P - 0 0 76 0, 0.0 3,-0.2 0, 0.0 -181,-0.0 -0.412 31.8-118.5 -79.2 161.4 -8.0 29.0 13.1 228 24 B V S S+ 0 0 59 1,-0.3 2,-0.5 -2,-0.1 -182,-0.1 0.935 108.9 31.4 -62.9 -43.5 -5.3 30.1 15.5 229 25 B F - 0 0 12 1,-0.1 -1,-0.3 -187,-0.0 3,-0.1 -0.971 67.4-166.7-120.5 121.2 -4.2 26.5 15.7 230 26 B R S S+ 0 0 107 -2,-0.5 2,-0.3 -3,-0.2 -1,-0.1 0.621 75.5 6.3 -81.0 -14.5 -4.7 24.3 12.7 231 27 B A S >> S- 0 0 28 1,-0.1 3,-1.1 -214,-0.0 4,-0.9 -0.976 78.2-103.4-162.2 159.8 -4.1 21.0 14.6 232 28 B E H 3> S+ 0 0 127 -2,-0.3 4,-1.7 1,-0.3 3,-0.5 0.847 116.3 62.3 -59.5 -34.3 -3.5 19.8 18.2 233 29 B W H 3> S+ 0 0 11 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.811 97.8 58.7 -62.9 -28.0 0.2 19.4 17.6 234 30 B E H <> S+ 0 0 1 -3,-1.1 4,-2.6 2,-0.2 -1,-0.2 0.876 102.6 51.7 -68.4 -37.5 0.4 23.1 17.0 235 31 B K H X S+ 0 0 38 -4,-0.9 4,-2.6 -3,-0.5 -1,-0.2 0.905 111.8 47.9 -64.3 -40.8 -1.0 23.9 20.4 236 32 B V H X S+ 0 0 13 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.949 111.6 48.8 -64.5 -48.8 1.6 21.6 21.9 237 33 B A H < S+ 0 0 0 -4,-2.6 4,-0.4 1,-0.2 3,-0.2 0.917 113.1 48.8 -57.0 -44.7 4.4 23.2 19.9 238 34 B F H >< S+ 0 0 0 -4,-2.6 3,-1.6 1,-0.2 -1,-0.2 0.935 110.3 49.1 -61.4 -49.3 3.3 26.7 20.9 239 35 B A H 3X S+ 0 0 0 -4,-2.6 4,-1.4 1,-0.3 -1,-0.2 0.731 98.4 69.3 -64.8 -24.1 3.0 25.8 24.6 240 36 B M H 3X S+ 0 0 0 -4,-1.6 4,-2.8 -3,-0.2 5,-0.3 0.674 84.3 75.2 -68.3 -16.2 6.5 24.3 24.5 241 37 B F H <> S+ 0 0 15 -3,-1.6 4,-1.9 -4,-0.4 -1,-0.2 0.990 104.0 31.5 -60.7 -61.8 7.9 27.9 24.0 242 38 B P H > S+ 0 0 7 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.856 118.8 58.6 -66.8 -29.6 7.4 29.0 27.7 243 39 B A H X S+ 0 0 0 -4,-1.4 4,-1.7 1,-0.2 -2,-0.2 0.945 111.3 37.7 -62.5 -51.2 8.1 25.5 28.9 244 40 B T H <>S+ 0 0 0 -4,-2.8 5,-2.7 2,-0.2 6,-0.6 0.802 114.9 56.1 -72.4 -28.6 11.5 25.2 27.4 245 41 B F H ><5S+ 0 0 63 -4,-1.9 3,-1.4 -5,-0.3 -2,-0.2 0.948 109.5 45.3 -66.6 -48.1 12.3 28.8 28.2 246 42 B R H 3<5S+ 0 0 129 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.871 110.2 55.9 -62.7 -36.5 11.6 28.2 31.9 247 43 B A T 3<5S- 0 0 27 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.459 116.8-112.7 -76.4 -3.0 13.6 25.0 31.8 248 44 B G T < 5S+ 0 0 48 -3,-1.4 -3,-0.2 -4,-0.2 3,-0.1 0.725 75.3 133.7 79.9 20.4 16.7 26.8 30.5 249 45 B F S - 0 0 21 -2,-0.3 4,-2.3 135,-0.2 5,-0.1 -0.477 52.3 -86.7-101.6-177.3 16.5 32.3 25.6 252 48 B L H > S+ 0 0 35 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.901 126.8 48.0 -60.5 -46.3 14.7 34.2 22.9 253 49 B D H > S+ 0 0 17 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.906 113.2 48.0 -63.5 -41.1 17.8 34.9 20.7 254 50 B E H > S+ 0 0 33 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.887 106.6 58.7 -65.9 -38.1 19.0 31.3 21.0 255 51 B F H X S+ 0 0 9 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.934 107.6 46.3 -55.4 -47.8 15.5 30.2 20.1 256 52 B R H X S+ 0 0 6 -4,-2.0 4,-2.0 1,-0.2 3,-0.4 0.916 108.9 54.6 -62.5 -44.2 15.7 32.1 16.8 257 53 B F H X S+ 0 0 27 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.853 102.3 57.4 -59.7 -37.3 19.2 30.8 16.0 258 54 B G H < S+ 0 0 3 -4,-2.2 3,-0.3 1,-0.2 -1,-0.2 0.893 108.9 45.9 -61.6 -38.3 18.0 27.2 16.3 259 55 B I H >< S+ 0 0 18 -4,-1.2 3,-1.8 -3,-0.4 -2,-0.2 0.883 106.7 58.8 -70.5 -38.5 15.4 27.9 13.6 260 56 B E H 3< S+ 0 0 10 -4,-2.0 -51,-0.3 1,-0.3 -1,-0.2 0.732 100.1 58.5 -63.4 -23.6 18.0 29.6 11.5 261 57 B Q T 3< S+ 0 0 83 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.401 82.8 118.1 -88.3 2.6 20.1 26.5 11.5 262 58 B M S < S- 0 0 18 -3,-1.8 -53,-0.1 1,-0.1 -3,-0.0 -0.167 84.7 -85.2 -65.1 161.5 17.3 24.4 9.9 263 59 B N > - 0 0 97 1,-0.2 4,-2.8 2,-0.0 3,-0.3 -0.583 43.3-135.3 -65.5 122.8 17.7 22.7 6.5 264 60 B P H > S+ 0 0 58 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.872 102.1 51.4 -51.1 -45.1 16.6 25.6 4.2 265 61 B A H > S+ 0 0 64 1,-0.2 4,-1.0 2,-0.2 5,-0.1 0.889 112.7 46.0 -62.7 -39.4 14.4 23.4 2.1 266 62 B E H > S+ 0 0 54 -3,-0.3 4,-1.5 2,-0.2 3,-0.4 0.926 113.0 50.7 -68.7 -43.4 12.6 22.1 5.2 267 63 B Y H < S+ 0 0 11 -4,-2.8 3,-0.4 1,-0.2 -2,-0.2 0.930 106.6 53.8 -58.5 -50.3 12.3 25.6 6.6 268 64 B L H < S+ 0 0 57 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.754 123.3 23.4 -58.9 -29.8 10.8 27.2 3.4 269 65 B E H < S+ 0 0 78 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.395 95.5 101.9-122.9 3.6 7.9 24.7 3.1 270 66 B S S < S- 0 0 23 -4,-1.5 5,-0.1 -3,-0.4 -4,-0.0 -0.569 84.0 -87.8 -89.5 152.9 7.2 23.2 6.5 271 67 B P >> - 0 0 21 0, 0.0 3,-1.9 0, 0.0 4,-0.6 -0.328 44.6-113.5 -55.9 139.2 4.3 24.3 8.8 272 68 B Y H >> S+ 0 0 23 1,-0.3 3,-1.7 2,-0.2 4,-0.7 0.850 112.6 53.6 -42.2 -55.1 5.4 27.2 10.9 273 69 B Y H 3> S+ 0 0 4 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.680 94.2 71.0 -62.4 -15.5 5.3 25.5 14.3 274 70 B W H <> S+ 0 0 10 -3,-1.9 4,-2.3 1,-0.2 -1,-0.3 0.845 91.8 59.8 -66.8 -31.6 7.5 22.7 13.0 275 71 B H H S+ 0 0 0 -4,-2.1 6,-2.0 -5,-0.2 5,-1.8 0.928 112.6 39.4 -64.5 -42.6 17.6 20.0 24.0 285 81 B V H ><5S+ 0 0 65 -4,-2.8 3,-0.8 4,-0.2 -2,-0.2 0.917 113.7 55.3 -71.4 -42.9 20.5 18.1 22.4 286 82 B R H 3<5S+ 0 0 124 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.902 115.1 38.1 -55.8 -46.1 22.9 21.1 22.8 287 83 B T T 3<5S- 0 0 46 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.479 111.9-118.4 -85.6 -5.7 22.2 21.2 26.6 288 84 B G T < 5S+ 0 0 65 -3,-0.8 -3,-0.2 -4,-0.5 -4,-0.1 0.655 83.1 118.3 76.3 16.3 22.0 17.5 26.9 289 85 B K < + 0 0 92 -5,-1.8 2,-0.5 -6,-0.3 -4,-0.2 0.656 69.5 51.7 -86.8 -17.7 18.4 17.6 28.1 290 86 B I S S- 0 0 8 -6,-2.0 2,-0.7 -9,-0.1 -2,-0.2 -0.982 72.8-147.7-125.4 123.9 17.1 15.6 25.2 291 87 B D > - 0 0 90 -2,-0.5 4,-2.2 1,-0.2 3,-0.2 -0.822 9.5-153.8 -89.8 115.2 18.6 12.2 24.2 292 88 B L H > S+ 0 0 65 -2,-0.7 4,-2.4 1,-0.2 5,-0.2 0.848 91.7 53.8 -57.4 -40.3 18.2 11.9 20.4 293 89 B E H > S+ 0 0 124 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.897 110.3 46.5 -64.3 -40.1 18.1 8.1 20.3 294 90 B E H > S+ 0 0 54 2,-0.2 4,-2.6 -3,-0.2 -2,-0.2 0.900 111.4 52.6 -68.5 -39.3 15.3 8.0 22.9 295 91 B L H X S+ 0 0 10 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.911 109.4 49.2 -62.7 -41.9 13.4 10.7 20.9 296 92 B E H X S+ 0 0 113 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.909 111.1 49.6 -64.9 -40.2 13.8 8.7 17.7 297 93 B R H X S+ 0 0 134 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.929 112.3 47.4 -64.2 -45.3 12.5 5.5 19.5 298 94 B R H X S+ 0 0 27 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.820 107.5 57.0 -66.2 -31.5 9.5 7.4 20.9 299 95 B T H X S+ 0 0 8 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.952 109.0 44.9 -64.6 -47.2 8.7 8.9 17.5 300 96 B Q H X S+ 0 0 85 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.890 110.9 55.5 -63.1 -38.7 8.4 5.5 15.9 301 97 B Y H X S+ 0 0 95 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.937 111.3 42.9 -59.7 -47.2 6.4 4.3 18.9 302 98 B Y H < S+ 0 0 13 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.683 109.4 58.3 -74.5 -17.0 3.9 7.1 18.4 303 99 B R H < S+ 0 0 90 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.936 115.6 35.8 -72.5 -46.8 3.9 6.6 14.6 304 100 B E H < S+ 0 0 128 -4,-2.4 -2,-0.2 1,-0.3 -3,-0.2 0.757 131.7 31.6 -76.0 -28.3 2.8 3.0 15.2 305 101 B N >< + 0 0 71 -4,-2.1 3,-1.9 -5,-0.2 -1,-0.3 -0.590 66.7 165.5-131.9 70.5 0.5 3.9 18.1 306 102 B P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.777 80.0 48.3 -57.4 -29.1 -0.8 7.4 17.5 307 103 B D T 3 S+ 0 0 154 -3,-0.1 -5,-0.1 2,-0.0 -2,-0.0 0.330 81.3 125.7 -96.7 8.2 -3.5 7.0 20.2 308 104 B A < - 0 0 12 -3,-1.9 -3,-0.0 -7,-0.1 -6,-0.0 -0.329 68.1 -99.4 -63.2 146.6 -1.1 5.7 22.8 309 105 B P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.197 27.9-115.4 -70.1 159.5 -1.3 7.7 26.1 310 106 B L - 0 0 47 1,-0.2 3,-0.1 3,-0.0 -288,-0.1 -0.498 53.4 -74.8 -83.1 162.3 1.2 10.4 27.1 311 107 B P - 0 0 24 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.256 52.6-101.0 -61.2 146.5 3.2 9.7 30.3 312 108 B E + 0 0 193 -3,-0.1 2,-0.3 -283,-0.0 0, 0.0 -0.456 56.9 162.8 -65.3 139.0 1.5 9.9 33.7 313 109 B H - 0 0 54 -2,-0.1 2,-0.3 -3,-0.1 -284,-0.1 -0.992 38.2-112.3-158.8 156.9 2.4 13.2 35.3 314 110 B E - 0 0 134 -2,-0.3 2,-0.2 1,-0.0 -283,-0.0 -0.687 34.4-118.4 -92.4 145.2 1.3 15.6 38.1 315 111 B Q - 0 0 79 -2,-0.3 -1,-0.0 -281,-0.1 -281,-0.0 -0.536 25.8-144.7 -78.8 151.1 -0.1 19.0 37.2 316 112 B K >> - 0 0 47 -2,-0.2 3,-1.2 1,-0.1 4,-1.0 -0.946 14.0-160.4-126.7 114.0 2.0 22.0 38.5 317 113 B P H >> S+ 0 0 89 0, 0.0 4,-2.3 0, 0.0 3,-0.5 0.860 93.4 63.3 -55.8 -36.0 0.4 25.2 39.7 318 114 B E H 3> S+ 0 0 68 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.797 98.2 54.6 -60.9 -31.5 3.8 27.0 39.2 319 115 B L H <> S+ 0 0 3 -3,-1.2 4,-1.9 2,-0.2 -1,-0.2 0.840 108.9 47.3 -72.5 -32.6 3.7 26.3 35.5 320 116 B I H S+ 0 0 137 -4,-2.6 4,-2.1 -5,-0.2 5,-0.5 0.898 114.4 45.8 -65.6 -42.7 3.0 36.1 34.4 326 122 B A H X5S+ 0 0 6 -4,-2.8 4,-1.5 3,-0.2 -239,-0.4 0.933 115.8 46.2 -66.6 -45.7 4.9 35.7 31.1 327 123 B V H <5S+ 0 0 4 -4,-2.8 -240,-2.1 -5,-0.2 -2,-0.2 0.941 126.7 25.7 -63.4 -50.8 1.8 36.5 29.0 328 124 B Y H <5S+ 0 0 108 -4,-2.5 -3,-0.2 -242,-0.2 -2,-0.2 0.745 131.4 38.0 -89.9 -22.2 0.5 39.5 30.9 329 125 B G H <5S- 0 0 56 -4,-2.1 -243,-0.2 -5,-0.4 -3,-0.2 0.692 98.6-152.2 -98.0 -25.0 3.8 40.7 32.4 330 126 B G << - 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