==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXYGEN TRANSPORT 16-MAY-94 1FLP . COMPND 2 MOLECULE: HEMOGLOBIN I (AQUO MET); . SOURCE 2 ORGANISM_SCIENTIFIC: LUCINA PECTINATA; . AUTHOR M.RIZZI,J.B.WITTENBERG,P.ASCENZI,M.FASANO,A.CODA,M.BOLOGNESI . 142 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7245.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 114 80.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 17.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 59.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 0 1 0 0 0 0 0 0 0 0 1 2 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 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 S 0 0 162 0, 0.0 2,-0.3 0, 0.0 132,-0.1 0.000 360.0 360.0 360.0 -43.7 12.4 -20.5 11.7 2 2 A L - 0 0 42 131,-0.0 2,-0.1 128,-0.0 124,-0.0 -0.797 360.0-156.8-148.3 102.3 15.0 -17.7 11.3 3 3 A E > - 0 0 109 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.372 29.3-111.2 -82.2 166.1 18.2 -18.9 9.5 4 4 A A H > S+ 0 0 84 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.888 121.0 50.4 -57.5 -42.0 21.7 -17.5 9.6 5 5 A A H > S+ 0 0 59 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.874 107.7 52.9 -66.2 -39.8 21.3 -16.5 5.9 6 6 A Q H > S+ 0 0 36 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.920 110.7 47.3 -62.1 -42.8 18.0 -14.8 6.6 7 7 A K H X S+ 0 0 53 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.903 111.0 51.4 -65.3 -39.9 19.6 -12.7 9.4 8 8 A S H X S+ 0 0 73 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.922 109.8 49.5 -62.2 -43.2 22.6 -11.8 7.2 9 9 A N H X S+ 0 0 41 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.917 111.6 48.7 -61.7 -45.1 20.3 -10.6 4.4 10 10 A V H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.944 113.1 47.3 -61.5 -46.8 18.2 -8.4 6.8 11 11 A T H X S+ 0 0 59 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.917 116.9 41.8 -59.4 -49.9 21.3 -6.9 8.3 12 12 A S H X S+ 0 0 62 -4,-2.7 4,-1.2 2,-0.2 -2,-0.2 0.905 116.1 46.9 -69.7 -41.5 23.0 -6.1 4.9 13 13 A S H X S+ 0 0 1 -4,-2.7 4,-2.7 -5,-0.2 5,-0.2 0.880 111.0 53.4 -67.1 -38.4 19.8 -4.9 3.1 14 14 A W H X S+ 0 0 8 -4,-2.4 4,-3.2 -5,-0.3 5,-0.2 0.916 103.8 56.3 -62.3 -39.5 18.9 -2.6 6.1 15 15 A A H X S+ 0 0 62 -4,-1.8 4,-1.4 -5,-0.2 -1,-0.2 0.908 109.5 46.3 -58.8 -35.3 22.4 -1.1 6.0 16 16 A K H X S+ 0 0 119 -4,-1.2 4,-1.1 104,-0.2 -2,-0.2 0.932 115.1 45.9 -72.9 -44.3 21.7 -0.1 2.3 17 17 A A H < S+ 0 0 0 -4,-2.7 3,-0.4 1,-0.2 4,-0.3 0.907 108.6 57.1 -63.7 -37.6 18.2 1.3 3.1 18 18 A S H >< S+ 0 0 25 -4,-3.2 3,-1.2 1,-0.2 4,-0.3 0.903 102.8 54.0 -58.4 -42.0 19.6 3.1 6.1 19 19 A A H 3< S+ 0 0 94 -4,-1.4 3,-0.3 1,-0.3 -1,-0.2 0.845 116.8 38.3 -63.9 -27.9 22.1 5.0 3.9 20 20 A A T >X S+ 0 0 32 -4,-1.1 4,-2.9 -3,-0.4 3,-1.6 0.298 81.1 111.8-105.2 8.6 19.2 6.2 1.6 21 21 A W H <> + 0 0 9 -3,-1.2 4,-2.2 -4,-0.3 -1,-0.2 0.765 61.4 75.2 -62.4 -21.8 16.6 6.8 4.4 22 22 A G H 34 S+ 0 0 75 -3,-0.3 -1,-0.3 -4,-0.3 -2,-0.1 0.877 119.2 15.3 -53.8 -38.4 16.6 10.6 3.9 23 23 A T H <> S+ 0 0 98 -3,-1.6 4,-0.9 2,-0.1 -2,-0.2 0.766 127.8 54.7-104.1 -36.0 14.6 10.0 0.7 24 24 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 -7,-0.2 -3,-0.2 0.831 96.0 66.0 -69.1 -32.0 13.4 6.4 1.2 25 25 A G H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 5,-0.2 0.949 101.5 46.3 -61.3 -48.6 11.7 6.9 4.5 26 26 A P H > S+ 0 0 18 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.866 111.6 54.1 -62.9 -29.1 9.0 9.2 3.3 27 27 A E H X S+ 0 0 83 -4,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.909 106.1 52.3 -71.5 -37.5 8.3 6.9 0.3 28 28 A F H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.947 110.3 48.0 -63.0 -47.9 7.9 3.9 2.7 29 29 A F H X S+ 0 0 9 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.879 110.1 52.0 -58.6 -37.0 5.3 5.9 4.7 30 30 A M H X S+ 0 0 24 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.927 108.0 51.0 -67.5 -36.6 3.4 7.0 1.7 31 31 A A H X S+ 0 0 42 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.936 112.3 47.4 -62.4 -43.1 3.2 3.4 0.5 32 32 A L H X S+ 0 0 7 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.933 112.4 48.8 -63.1 -46.2 1.8 2.4 3.9 33 33 A F H < S+ 0 0 0 -4,-2.8 7,-0.2 1,-0.2 -2,-0.2 0.850 110.4 50.4 -66.3 -34.8 -0.7 5.2 4.0 34 34 A D H < S+ 0 0 108 -4,-2.7 -1,-0.2 -5,-0.2 3,-0.2 0.861 114.6 43.8 -73.3 -31.7 -2.0 4.6 0.5 35 35 A A H < S+ 0 0 66 -4,-1.6 2,-0.3 1,-0.2 -2,-0.2 0.699 123.1 34.1 -81.1 -30.8 -2.6 0.9 1.1 36 36 A H >X + 0 0 60 -4,-1.8 4,-1.6 -5,-0.2 3,-1.1 -0.801 55.1 178.8-132.5 92.9 -4.1 1.3 4.6 37 37 A D H 3> S+ 0 0 105 -2,-0.3 4,-2.0 1,-0.2 -1,-0.1 0.798 84.2 64.1 -63.4 -25.6 -6.3 4.3 5.3 38 38 A D H 3> S+ 0 0 77 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.786 102.5 49.8 -69.8 -25.2 -7.0 3.1 8.8 39 39 A V H X4 S+ 0 0 14 -3,-1.1 3,-1.0 -7,-0.2 4,-0.4 0.887 109.0 50.0 -76.4 -42.3 -3.2 3.5 9.6 40 40 A F H >< S+ 0 0 28 -4,-1.6 3,-2.1 1,-0.3 -2,-0.2 0.913 101.2 66.0 -64.1 -35.0 -3.1 7.0 8.2 41 41 A A H >< S+ 0 0 59 -4,-2.0 3,-1.3 1,-0.3 -1,-0.3 0.823 92.8 60.1 -54.3 -32.4 -6.1 7.8 10.4 42 42 A K T << S+ 0 0 94 -3,-1.0 3,-0.3 -4,-0.6 -1,-0.3 0.573 96.7 61.9 -73.1 -7.0 -4.0 7.3 13.5 43 43 A F T <> + 0 0 42 -3,-2.1 4,-2.5 -4,-0.4 -1,-0.3 0.254 68.4 112.5-104.9 15.5 -1.7 10.1 12.4 44 44 A S T <4>S+ 0 0 72 -3,-1.3 5,-1.8 1,-0.2 4,-0.3 0.850 76.4 48.2 -53.7 -45.3 -4.5 12.8 12.5 45 45 A G T >45S+ 0 0 69 -3,-0.3 3,-0.9 3,-0.2 -1,-0.2 0.933 112.9 48.8 -63.4 -41.8 -3.0 14.8 15.4 46 46 A L T 345S+ 0 0 61 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.876 117.3 38.5 -66.3 -44.2 0.5 14.8 13.9 47 47 A F T ><5S- 0 0 12 -4,-2.5 3,-2.0 3,-0.1 -1,-0.3 0.244 106.0-122.0 -94.0 11.5 -0.6 16.0 10.5 48 48 A S T < 5 - 0 0 109 -3,-0.9 -3,-0.2 -4,-0.3 -4,-0.1 0.842 68.1 -59.6 52.8 39.0 -3.2 18.4 11.7 49 49 A G T 3 - 0 0 69 1,-0.1 3,-2.1 2,-0.1 4,-0.3 -0.402 32.9-114.6 -75.1 150.8 -5.0 15.1 3.4 52 52 A K G > S+ 0 0 38 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.827 110.4 60.6 -55.1 -40.1 -2.7 12.2 2.7 53 53 A G G 3 S+ 0 0 76 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.532 102.7 53.9 -76.2 10.2 -1.4 13.4 -0.6 54 54 A T G < S+ 0 0 93 -3,-2.1 3,-0.3 1,-0.1 -1,-0.2 0.509 90.7 74.1-111.5 -5.3 0.0 16.6 1.0 55 55 A V X + 0 0 2 -3,-1.4 3,-1.7 -4,-0.3 6,-0.3 0.570 63.0 91.6 -89.0 -11.2 2.2 15.1 3.8 56 56 A K T 3 S+ 0 0 88 -4,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.852 93.3 38.3 -57.3 -36.5 5.3 13.7 2.2 57 57 A N T 3 S+ 0 0 154 -3,-0.3 -1,-0.3 4,-0.1 -2,-0.1 0.244 88.8 117.3-103.4 21.0 7.5 16.7 2.4 58 58 A T S <> S- 0 0 37 -3,-1.7 4,-1.8 1,-0.1 3,-0.2 -0.407 73.5-119.9 -82.8 159.6 6.5 18.0 5.8 59 59 A P H > S+ 0 0 103 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.851 114.7 60.6 -61.6 -33.3 8.9 18.3 8.8 60 60 A E H > S+ 0 0 72 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.849 103.0 49.4 -62.4 -39.1 6.5 15.9 10.7 61 61 A M H > S+ 0 0 1 -6,-0.3 4,-2.4 -3,-0.2 -1,-0.2 0.907 108.3 52.7 -67.9 -40.4 7.1 13.2 8.1 62 62 A A H X S+ 0 0 60 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.925 110.1 50.2 -61.0 -37.0 10.9 13.6 8.3 63 63 A A H X S+ 0 0 43 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.927 109.9 48.3 -69.7 -41.4 10.5 13.1 12.1 64 64 A Q H X S+ 0 0 55 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.859 109.9 53.7 -63.1 -38.4 8.4 10.0 11.8 65 65 A A H X S+ 0 0 6 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.908 109.2 48.6 -65.3 -36.4 11.0 8.6 9.3 66 66 A Q H X S+ 0 0 139 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.893 111.8 48.3 -68.3 -39.9 13.8 9.2 11.8 67 67 A S H X S+ 0 0 58 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.904 110.9 51.6 -68.4 -45.1 12.0 7.5 14.8 68 68 A F H X S+ 0 0 48 -4,-2.2 4,-2.3 1,-0.2 3,-0.3 0.957 109.9 48.9 -55.7 -48.9 11.1 4.6 12.6 69 69 A K H X S+ 0 0 69 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.898 106.8 55.9 -58.9 -42.8 14.8 4.1 11.5 70 70 A G H X S+ 0 0 37 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.886 110.8 43.1 -64.1 -38.4 16.1 4.3 15.1 71 71 A L H X S+ 0 0 35 -4,-1.6 4,-2.3 -3,-0.3 -2,-0.2 0.931 113.9 48.6 -73.5 -44.9 13.9 1.4 16.3 72 72 A V H X S+ 0 0 6 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.897 109.1 55.4 -59.7 -39.2 14.4 -0.9 13.3 73 73 A S H X S+ 0 0 28 -4,-2.5 4,-1.8 -5,-0.3 -1,-0.2 0.915 107.8 49.6 -60.2 -41.3 18.2 -0.3 13.6 74 74 A N H < S+ 0 0 70 -4,-1.4 4,-0.5 -5,-0.2 -1,-0.2 0.929 111.9 47.1 -62.7 -46.1 18.1 -1.5 17.2 75 75 A W H >< S+ 0 0 12 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.948 111.5 50.7 -56.8 -49.0 16.1 -4.6 16.4 76 76 A V H >< S+ 0 0 10 -4,-2.8 3,-0.8 1,-0.3 -1,-0.2 0.834 106.6 55.0 -64.1 -30.4 18.4 -5.6 13.4 77 77 A D T 3< S+ 0 0 121 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.560 111.4 45.4 -77.3 -7.9 21.6 -5.2 15.6 78 78 A N T X + 0 0 53 -3,-1.4 3,-2.0 -4,-0.5 7,-0.3 0.032 65.6 128.9-127.1 28.8 20.2 -7.6 18.1 79 79 A L T < S+ 0 0 24 -3,-0.8 -1,-0.1 1,-0.3 3,-0.1 0.723 80.8 46.1 -59.1 -23.6 18.8 -10.5 16.1 80 80 A D T 3 S+ 0 0 137 1,-0.2 2,-0.5 -3,-0.2 -1,-0.3 0.318 100.5 76.8 -98.4 5.6 20.8 -13.1 18.1 81 81 A N <> + 0 0 81 -3,-2.0 4,-2.3 1,-0.1 3,-0.5 -0.684 51.4 173.4-118.7 81.7 19.8 -11.5 21.5 82 82 A A H > S+ 0 0 67 -2,-0.5 4,-3.2 1,-0.2 5,-0.2 0.832 79.5 58.4 -53.5 -39.5 16.1 -12.5 22.3 83 83 A G H > S+ 0 0 58 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.931 109.3 42.8 -61.5 -44.5 16.3 -10.8 25.7 84 84 A A H > S+ 0 0 34 -3,-0.5 4,-2.5 2,-0.2 5,-0.3 0.946 114.0 51.9 -68.4 -41.7 17.2 -7.4 24.2 85 85 A L H X S+ 0 0 14 -4,-2.3 4,-2.4 -7,-0.3 -2,-0.2 0.925 108.1 52.6 -54.8 -46.5 14.5 -7.9 21.5 86 86 A E H X S+ 0 0 91 -4,-3.2 4,-2.1 1,-0.2 -1,-0.2 0.897 108.7 49.4 -57.3 -46.9 11.9 -8.7 24.1 87 87 A G H X S+ 0 0 31 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.935 112.1 46.7 -60.6 -44.8 12.6 -5.6 26.1 88 88 A Q H X S+ 0 0 76 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.902 111.7 51.6 -65.1 -39.0 12.5 -3.3 23.1 89 89 A C H X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.3 5,-0.3 0.863 103.9 57.8 -67.3 -33.1 9.3 -4.8 21.8 90 90 A K H X S+ 0 0 118 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.945 109.3 44.4 -64.3 -40.2 7.5 -4.4 25.2 91 91 A T H X S+ 0 0 80 -4,-1.7 4,-2.5 1,-0.2 5,-0.2 0.939 114.2 49.5 -68.2 -46.0 8.1 -0.7 25.2 92 92 A F H X S+ 0 0 30 -4,-1.8 4,-2.1 -5,-0.2 5,-0.2 0.933 111.5 48.7 -55.7 -50.5 7.0 -0.3 21.6 93 93 A A H X S+ 0 0 0 -4,-2.9 4,-2.9 1,-0.2 5,-0.3 0.926 110.7 50.7 -59.7 -46.1 3.8 -2.3 22.1 94 94 A A H X S+ 0 0 59 -4,-2.3 4,-1.8 -5,-0.3 -1,-0.2 0.959 110.6 47.9 -60.3 -49.3 2.8 -0.4 25.2 95 95 A N H < S+ 0 0 89 -4,-2.5 4,-0.3 -5,-0.2 -1,-0.2 0.899 116.6 42.4 -59.3 -40.9 3.2 3.0 23.5 96 96 A H H ><>S+ 0 0 46 -4,-2.1 3,-1.6 -5,-0.2 5,-1.5 0.895 109.3 56.9 -74.0 -39.9 1.3 2.0 20.4 97 97 A K H ><5S+ 0 0 98 -4,-2.9 3,-2.1 1,-0.3 -1,-0.2 0.890 98.6 63.6 -57.6 -33.3 -1.5 0.2 22.2 98 98 A A T 3<5S+ 0 0 88 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.762 98.3 54.7 -66.8 -13.7 -2.2 3.3 24.1 99 99 A R T < 5S- 0 0 154 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.326 122.7-101.2 -98.6 3.2 -3.1 5.1 20.9 100 100 A G T < 5S+ 0 0 51 -3,-2.1 2,-0.2 1,-0.3 -3,-0.2 0.623 71.6 152.3 87.6 10.3 -5.8 2.5 20.0 101 101 A I < - 0 0 22 -5,-1.5 -1,-0.3 1,-0.1 2,-0.2 -0.553 35.2-139.1 -78.2 140.2 -3.5 0.8 17.5 102 102 A S >> - 0 0 50 -2,-0.2 4,-1.4 -3,-0.1 3,-0.5 -0.616 20.6-117.7 -96.1 157.6 -4.2 -2.9 16.9 103 103 A A H 3> S+ 0 0 14 39,-0.3 4,-2.3 1,-0.2 3,-0.3 0.890 116.8 60.4 -58.2 -35.9 -1.7 -5.8 16.4 104 104 A G H 3> S+ 0 0 48 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.872 101.9 52.2 -59.5 -35.3 -3.2 -6.2 12.9 105 105 A Q H <> S+ 0 0 22 -3,-0.5 4,-1.4 2,-0.2 -1,-0.3 0.848 108.7 48.9 -71.3 -32.7 -2.2 -2.6 12.0 106 106 A L H X S+ 0 0 16 -4,-1.4 4,-2.0 -3,-0.3 -2,-0.2 0.895 108.4 53.8 -73.2 -38.0 1.4 -3.2 13.1 107 107 A E H X S+ 0 0 67 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.875 103.7 56.6 -59.7 -39.5 1.5 -6.4 11.1 108 108 A A H X S+ 0 0 16 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.889 104.9 52.9 -62.5 -35.2 0.4 -4.4 8.1 109 109 A A H X S+ 0 0 23 -4,-1.4 4,-2.6 1,-0.2 -1,-0.2 0.932 109.0 47.5 -65.5 -46.0 3.4 -2.1 8.5 110 110 A F H X S+ 0 0 25 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.881 110.3 53.4 -63.7 -33.7 5.8 -5.0 8.6 111 111 A K H X S+ 0 0 132 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.915 111.1 45.6 -73.0 -37.0 4.2 -6.6 5.4 112 112 A V H X S+ 0 0 30 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.943 112.6 52.2 -65.5 -45.3 4.6 -3.3 3.5 113 113 A L H X S+ 0 0 2 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.908 103.4 57.8 -55.4 -44.3 8.2 -3.0 4.8 114 114 A S H < S+ 0 0 1 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.913 113.8 37.3 -59.0 -41.9 9.1 -6.6 3.6 115 115 A G H >< S+ 0 0 24 -4,-1.4 3,-1.5 -3,-0.2 4,-0.4 0.877 111.8 57.7 -78.3 -36.6 8.2 -5.8 0.0 116 116 A F H >< S+ 0 0 38 -4,-2.7 3,-1.5 1,-0.2 4,-0.2 0.888 98.9 63.0 -57.1 -35.4 9.5 -2.3 0.1 117 117 A M G ><>S+ 0 0 0 -4,-2.4 5,-2.4 1,-0.3 3,-1.7 0.679 79.0 82.9 -69.0 -10.4 13.0 -3.7 1.1 118 118 A K G X 5S+ 0 0 124 -3,-1.5 3,-1.7 1,-0.3 -1,-0.3 0.841 82.9 64.2 -62.3 -32.1 13.4 -5.7 -2.2 119 119 A S G < 5S+ 0 0 98 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.671 103.5 46.0 -61.3 -18.9 14.6 -2.4 -3.7 120 120 A Y G < 5S- 0 0 46 -3,-1.7 -1,-0.3 -4,-0.2 -104,-0.2 0.048 132.7 -86.1-112.6 20.2 17.7 -2.5 -1.3 121 121 A G T < 5S+ 0 0 41 -3,-1.7 -3,-0.2 1,-0.3 -2,-0.1 0.534 78.2 154.6 87.5 5.1 18.5 -6.2 -2.0 122 122 A G < - 0 0 9 -5,-2.4 2,-0.7 -109,-0.1 -1,-0.3 -0.391 44.4-135.0 -69.7 141.4 16.2 -7.5 0.7 123 123 A D >> - 0 0 84 -117,-0.1 4,-2.0 1,-0.1 3,-0.6 -0.879 13.2-147.7 -88.7 117.6 14.8 -11.0 0.4 124 124 A E H 3> S+ 0 0 71 -2,-0.7 4,-2.0 1,-0.3 -1,-0.1 0.813 98.2 55.4 -61.6 -30.2 11.0 -10.6 1.2 125 125 A G H 3> S+ 0 0 38 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.850 107.5 49.3 -69.1 -35.7 10.9 -14.1 2.8 126 126 A A H <> S+ 0 0 0 -3,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.920 112.5 46.3 -66.4 -46.9 13.8 -13.1 5.1 127 127 A W H X S+ 0 0 9 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.856 111.7 52.8 -66.1 -31.0 12.0 -9.8 6.1 128 128 A T H X S+ 0 0 66 -4,-2.0 4,-2.1 -5,-0.3 -1,-0.2 0.898 108.6 50.0 -72.3 -35.6 8.7 -11.8 6.6 129 129 A A H X S+ 0 0 23 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.896 112.4 46.5 -66.7 -41.7 10.6 -14.3 8.9 130 130 A V H X S+ 0 0 6 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.911 111.5 51.8 -71.5 -34.4 12.0 -11.4 11.0 131 131 A A H X S+ 0 0 9 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.921 108.8 51.9 -66.7 -39.4 8.6 -9.7 11.2 132 132 A G H X S+ 0 0 40 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.892 109.2 48.5 -64.1 -42.7 7.1 -13.0 12.4 133 133 A A H X S+ 0 0 52 -4,-1.9 4,-0.6 1,-0.2 -1,-0.2 0.904 115.1 44.8 -65.4 -44.3 9.6 -13.4 15.2 134 134 A L H >X S+ 0 0 5 -4,-2.4 4,-1.7 1,-0.2 3,-1.1 0.891 111.1 53.1 -68.2 -42.8 9.1 -9.8 16.4 135 135 A M H 3X S+ 0 0 5 -4,-3.0 4,-2.8 1,-0.3 -1,-0.2 0.855 100.7 61.5 -63.3 -30.7 5.3 -10.0 16.2 136 136 A G H 3< S+ 0 0 54 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.783 110.3 41.2 -64.4 -23.7 5.4 -13.1 18.3 137 137 A E H << S+ 0 0 34 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.2 0.723 121.7 40.9 -91.7 -26.8 6.9 -10.9 21.0 138 138 A I H >< S+ 0 0 0 -4,-1.7 3,-1.8 2,-0.1 -2,-0.2 0.875 102.1 66.1 -85.6 -46.5 4.6 -7.9 20.4 139 139 A E G >< S+ 0 0 102 -4,-2.8 3,-1.9 1,-0.3 -3,-0.1 0.868 94.6 56.2 -48.9 -46.5 1.2 -9.5 19.8 140 140 A P G 3 S+ 0 0 93 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.760 106.1 54.0 -61.7 -21.6 0.7 -10.9 23.3 141 141 A D G < 0 0 77 -3,-1.8 -2,-0.2 1,-0.2 -44,-0.1 0.274 360.0 360.0 -96.7 13.3 1.1 -7.4 24.7 142 142 A M < 0 0 58 -3,-1.9 -39,-0.3 -4,-0.2 -1,-0.2 0.211 360.0 360.0-109.1 360.0 -1.6 -5.8 22.5