==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXYGEN STORAGE/TRANSPORT 22-JAN-04 1S5X . COMPND 2 MOLECULE: HEMOGLOBIN ALPHA CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TREMATOMUS BERNACCHII; . AUTHOR L.VITAGLIANO,G.BONOMI,A.RICCIO,G.DI PRISCO,G.SMULEVICH, . 278 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14144.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 216 77.7 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 . 6 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 165 59.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 2 0 0 0 0 2 0 0 0 1 1 2 1 0 3 2 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 0 153 0, 0.0 2,-0.4 0, 0.0 128,-0.0 0.000 360.0 360.0 360.0 146.1 6.0 -17.6 -3.0 2 2 A L - 0 0 34 72,-0.1 2,-0.1 127,-0.1 123,-0.0 -0.826 360.0-151.7 -78.5 133.2 9.8 -18.5 -2.4 3 3 A S > - 0 0 55 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.463 34.9 -98.0 -96.0 174.0 11.7 -20.6 -4.8 4 4 A D H > S+ 0 0 132 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.885 127.0 55.0 -58.6 -37.1 14.7 -22.9 -4.1 5 5 A K H > S+ 0 0 170 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.911 109.7 46.5 -62.5 -42.4 17.0 -20.0 -5.1 6 6 A D H > S+ 0 0 10 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.880 109.5 53.7 -66.3 -41.7 15.3 -17.7 -2.6 7 7 A K H X S+ 0 0 34 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.899 112.1 43.7 -62.0 -41.0 15.4 -20.3 0.2 8 8 A A H X S+ 0 0 53 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.809 110.7 55.5 -73.2 -31.5 19.2 -20.8 -0.2 9 9 A A H X S+ 0 0 29 -4,-1.5 4,-2.5 -5,-0.2 -2,-0.2 0.921 112.3 43.0 -67.9 -40.8 19.8 -17.1 -0.5 10 10 A V H X S+ 0 0 4 -4,-2.3 4,-3.2 2,-0.2 -2,-0.2 0.897 114.3 48.6 -71.0 -43.8 18.0 -16.5 2.9 11 11 A R H X S+ 0 0 118 -4,-2.2 4,-1.8 -5,-0.2 -2,-0.2 0.945 114.5 48.8 -61.4 -43.3 19.7 -19.5 4.6 12 12 A A H < S+ 0 0 41 -4,-2.5 4,-0.4 2,-0.2 -2,-0.2 0.917 114.3 43.2 -60.7 -49.1 23.0 -18.2 3.2 13 13 A L H >X S+ 0 0 11 -4,-2.5 3,-1.9 1,-0.2 4,-1.9 0.942 112.7 53.9 -63.2 -48.4 22.4 -14.6 4.4 14 14 A W H 3X S+ 0 0 51 -4,-3.2 4,-2.5 1,-0.3 -1,-0.2 0.822 99.8 60.0 -58.0 -31.9 21.1 -15.8 7.7 15 15 A S H 3< S+ 0 0 95 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.654 111.6 43.9 -71.2 -10.8 24.2 -17.8 8.4 16 16 A K H <4 S+ 0 0 99 -3,-1.9 -2,-0.2 -4,-0.4 -1,-0.2 0.831 125.3 26.7 -99.2 -39.8 26.1 -14.5 8.1 17 17 A I H >< S+ 0 0 2 -4,-1.9 3,-1.8 1,-0.1 7,-0.2 0.593 94.5 91.5-101.1 -14.1 23.9 -12.2 10.1 18 18 A G G >< S+ 0 0 20 -4,-2.5 3,-2.0 -5,-0.3 4,-0.2 0.860 81.1 60.9 -49.8 -40.0 22.3 -14.6 12.5 19 19 A K G 3 S+ 0 0 171 1,-0.3 3,-0.3 -5,-0.2 -1,-0.3 0.798 106.5 46.3 -61.1 -27.7 25.0 -14.1 15.1 20 20 A S G <> S+ 0 0 35 -3,-1.8 4,-2.0 1,-0.2 3,-0.3 0.213 76.2 120.3 -98.7 17.0 24.1 -10.4 15.3 21 21 A A H <> S+ 0 0 14 -3,-2.0 4,-2.6 1,-0.2 5,-0.2 0.846 71.6 52.7 -48.5 -45.5 20.3 -11.1 15.6 22 22 A D H > S+ 0 0 81 -3,-0.3 4,-2.4 -4,-0.2 -1,-0.2 0.943 109.7 48.0 -59.6 -47.4 20.0 -9.4 19.0 23 23 A A H > S+ 0 0 49 -3,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.890 111.8 50.2 -61.3 -39.4 21.6 -6.2 17.8 24 24 A I H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.920 110.4 49.9 -66.2 -43.7 19.5 -6.1 14.6 25 25 A G H X S+ 0 0 1 -4,-2.6 4,-2.3 -5,-0.2 5,-0.3 0.945 111.0 49.1 -61.2 -47.3 16.3 -6.5 16.6 26 26 A N H X S+ 0 0 26 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.958 115.0 42.4 -57.8 -54.2 17.2 -3.8 19.0 27 27 A D H X S+ 0 0 32 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.891 113.0 53.6 -62.4 -39.3 18.1 -1.2 16.3 28 28 A A H X S+ 0 0 2 -4,-2.7 4,-2.8 -5,-0.2 -1,-0.2 0.946 109.9 46.0 -62.3 -49.2 15.0 -2.1 14.1 29 29 A L H X S+ 0 0 4 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.871 112.4 52.3 -61.3 -36.2 12.5 -1.7 16.9 30 30 A S H X S+ 0 0 6 -4,-1.8 4,-1.9 -5,-0.3 -1,-0.2 0.925 111.3 45.8 -65.1 -47.1 14.1 1.6 17.9 31 31 A R H X S+ 0 0 7 -4,-2.4 4,-3.3 2,-0.2 5,-0.5 0.955 110.7 52.9 -61.0 -51.0 14.0 3.0 14.4 32 32 A M H X S+ 0 0 10 -4,-2.8 4,-2.4 1,-0.2 7,-0.3 0.911 110.9 47.0 -51.6 -47.1 10.4 1.9 13.9 33 33 A I H < S+ 0 0 7 -4,-2.1 7,-0.3 -5,-0.2 -1,-0.2 0.851 118.2 41.1 -65.8 -35.0 9.3 3.7 17.0 34 34 A V H < S+ 0 0 60 -4,-1.9 -2,-0.2 -3,-0.2 -1,-0.2 0.934 122.6 37.0 -78.0 -49.3 11.1 6.9 16.2 35 35 A V H < S+ 0 0 25 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.783 123.4 40.6 -76.7 -27.7 10.4 7.1 12.5 36 36 A Y >< - 0 0 37 -4,-2.4 3,-2.5 -5,-0.5 -1,-0.2 -0.665 67.7-177.1-125.1 77.2 6.8 5.7 12.6 37 37 A P G >> S+ 0 0 75 0, 0.0 3,-1.7 0, 0.0 4,-0.5 0.706 74.6 74.4 -42.1 -34.8 5.2 7.3 15.8 38 38 A Q G 34 S+ 0 0 110 1,-0.3 4,-0.1 2,-0.1 3,-0.1 0.626 90.5 61.1 -61.8 -9.8 1.9 5.4 15.3 39 39 A T G X4 S+ 0 0 1 -3,-2.5 3,-1.3 -7,-0.3 4,-0.4 0.708 82.4 77.5 -89.9 -19.5 3.8 2.4 16.5 40 40 A K G X4 S+ 0 0 109 -3,-1.7 3,-2.3 -7,-0.3 4,-0.4 0.866 79.1 72.6 -55.8 -40.1 4.7 3.7 20.0 41 41 A T G >< S+ 0 0 95 -4,-0.5 3,-0.6 1,-0.3 -1,-0.2 0.761 91.0 57.4 -49.9 -30.1 1.2 3.1 21.3 42 42 A Y G < S+ 0 0 70 -3,-1.3 -1,-0.3 1,-0.2 3,-0.2 0.687 114.0 37.4 -76.4 -19.2 1.8 -0.7 21.4 43 43 A F G X S+ 0 0 29 -3,-2.3 3,-1.8 -4,-0.4 -1,-0.2 0.197 80.4 110.5-115.6 15.8 4.8 -0.4 23.7 44 44 A S T < + 0 0 86 -3,-0.6 -1,-0.1 -4,-0.4 -2,-0.1 0.582 64.7 73.4 -67.4 -11.2 3.6 2.5 25.9 45 45 A H T 3 S+ 0 0 133 -3,-0.2 -1,-0.3 -4,-0.1 -2,-0.1 0.672 80.8 88.0 -76.5 -15.4 3.2 0.1 28.9 46 46 A W S < S- 0 0 44 -3,-1.8 3,-0.1 1,-0.1 -3,-0.0 -0.617 78.7-138.7 -81.6 141.7 7.0 0.1 29.1 47 47 A P S S+ 0 0 116 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.867 91.1 36.8 -68.5 -34.3 8.5 2.8 31.3 48 48 A D + 0 0 64 2,-0.0 7,-0.3 -3,-0.0 8,-0.3 -0.959 57.8 168.0-126.6 118.2 11.3 3.5 28.9 49 49 A V + 0 0 36 -2,-0.5 -6,-0.0 -3,-0.1 -1,-0.0 -0.556 38.0 115.6-125.7 65.3 10.9 3.4 25.1 50 50 A T S > S- 0 0 70 -2,-0.2 3,-0.8 1,-0.0 6,-0.2 -0.917 81.8 -90.3-129.7 156.6 14.0 5.0 23.7 51 51 A P T 3 S+ 0 0 67 0, 0.0 -21,-0.1 0, 0.0 -20,-0.1 0.774 126.1 43.3 -33.8 -44.7 16.9 3.5 21.5 52 52 A G T 3 S+ 0 0 50 4,-0.1 5,-0.2 -22,-0.1 -4,-0.0 0.889 83.6 127.2 -74.4 -39.4 18.9 2.5 24.6 53 53 A S <> - 0 0 2 -3,-0.8 4,-2.4 1,-0.1 5,-0.1 0.317 58.8-139.5 -22.2 131.5 16.1 1.1 26.8 54 54 A P H > S+ 0 0 88 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.722 104.1 59.8 -71.2 -21.4 16.5 -2.4 28.2 55 55 A H H > S+ 0 0 67 -7,-0.3 4,-2.6 2,-0.2 5,-0.2 0.898 109.4 41.6 -71.6 -41.6 12.9 -3.2 27.4 56 56 A I H > S+ 0 0 1 -8,-0.3 4,-2.8 -6,-0.2 5,-0.2 0.929 115.0 51.0 -69.9 -45.9 13.5 -2.5 23.7 57 57 A K H X S+ 0 0 111 -4,-2.4 4,-1.1 -5,-0.2 -2,-0.2 0.930 113.3 47.3 -55.3 -47.1 16.8 -4.4 23.9 58 58 A A H >X S+ 0 0 56 -4,-2.4 4,-1.1 1,-0.2 3,-0.6 0.940 114.7 43.2 -62.6 -49.5 14.9 -7.3 25.5 59 59 A H H 3X S+ 0 0 38 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.815 103.1 68.2 -68.3 -28.4 12.0 -7.3 23.0 60 60 A G H 3X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.879 99.2 51.0 -56.6 -37.7 14.5 -6.9 20.1 61 61 A K H X S+ 0 0 33 -4,-2.4 4,-1.6 1,-0.2 3,-1.0 0.942 111.4 46.2 -63.5 -48.7 11.4 -10.4 17.4 64 64 A M H 3X S+ 0 0 3 -4,-1.9 4,-2.3 1,-0.3 -1,-0.2 0.720 107.5 59.9 -67.1 -16.4 14.5 -11.6 15.7 65 65 A G H 3X S+ 0 0 39 -4,-1.1 4,-1.8 2,-0.2 -1,-0.3 0.780 100.7 54.6 -77.7 -26.3 13.8 -14.9 17.3 66 66 A G H < S+ 0 0 15 -4,-3.0 3,-1.0 1,-0.2 -1,-0.3 0.922 109.6 45.4 -60.0 -39.9 13.8 -19.1 8.6 72 72 A S H 3< S+ 0 0 82 -4,-1.8 -1,-0.2 -3,-0.4 -2,-0.2 0.732 118.0 43.2 -75.8 -20.1 13.5 -22.7 10.0 73 73 A K T >< S+ 0 0 106 -4,-1.6 3,-2.1 -3,-0.3 7,-0.3 -0.009 75.3 128.3-110.2 27.1 9.9 -23.0 8.9 74 74 A I T < + 0 0 9 -3,-1.0 3,-0.4 1,-0.3 -1,-0.2 0.664 63.8 64.2 -58.9 -17.3 10.5 -21.3 5.5 75 75 A D T 3 S+ 0 0 114 1,-0.3 -1,-0.3 -3,-0.2 2,-0.1 0.717 122.8 14.8 -80.0 -19.7 8.8 -24.2 3.7 76 76 A D <> + 0 0 78 -3,-2.1 4,-2.4 -6,-0.2 -1,-0.3 -0.542 65.0 164.1-156.0 82.8 5.6 -23.3 5.3 77 77 A L H > S+ 0 0 16 -3,-0.4 4,-2.7 2,-0.2 5,-0.2 0.903 77.1 63.1 -68.0 -41.9 5.4 -19.9 7.0 78 78 A K H 4 S+ 0 0 98 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.939 114.2 34.0 -47.6 -54.0 1.6 -19.9 7.2 79 79 A T H >4 S+ 0 0 90 1,-0.2 3,-0.9 2,-0.2 4,-0.3 0.898 116.7 55.5 -69.5 -42.6 1.8 -23.0 9.5 80 80 A G H 3< S+ 0 0 20 -4,-2.4 -2,-0.2 -7,-0.3 -1,-0.2 0.786 116.3 34.9 -63.7 -27.7 5.0 -22.0 11.2 81 81 A L T 3X S+ 0 0 3 -4,-2.7 4,-2.0 -3,-0.1 -1,-0.2 0.268 81.1 112.5-112.3 11.2 3.8 -18.6 12.3 82 82 A M H <> S+ 0 0 62 -3,-0.9 4,-2.4 -4,-0.3 5,-0.2 0.898 81.4 45.2 -48.5 -52.1 0.1 -19.4 13.1 83 83 A E H > S+ 0 0 175 -4,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.883 110.2 53.0 -64.6 -38.8 0.4 -18.8 16.8 84 84 A L H > S+ 0 0 50 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.850 110.7 51.0 -63.8 -30.6 2.4 -15.6 16.5 85 85 A S H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.953 108.9 47.8 -68.8 -53.1 -0.5 -14.5 14.2 86 86 A E H X>S+ 0 0 69 -4,-2.4 4,-2.6 1,-0.2 5,-0.8 0.915 112.4 52.8 -54.2 -44.0 -3.2 -15.4 16.7 87 87 A Q H X>S+ 0 0 83 -4,-2.6 5,-2.5 1,-0.2 4,-1.1 0.934 111.9 41.6 -60.8 -49.5 -1.2 -13.6 19.4 88 88 A H H <5S+ 0 0 43 -4,-2.2 6,-2.7 3,-0.2 -1,-0.2 0.874 119.8 45.7 -68.6 -34.0 -0.8 -10.3 17.5 89 89 A A H <5S+ 0 0 2 -4,-2.7 -2,-0.2 4,-0.2 -3,-0.2 0.953 128.1 16.1 -74.2 -51.2 -4.4 -10.3 16.2 90 90 A Y H <5S+ 0 0 119 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.1 0.811 131.4 34.2 -98.4 -31.9 -6.4 -11.2 19.3 91 91 A K T < - 0 0 82 -2,-0.4 3,-1.4 1,-0.2 4,-0.2 -0.442 23.2-135.9 -60.7 131.0 -2.9 -3.2 13.5 96 96 A P T > S+ 0 0 52 0, 0.0 3,-1.3 0, 0.0 4,-0.4 0.657 93.9 78.2 -63.4 -20.2 -1.7 -5.4 10.6 97 97 A A T 3> S+ 0 0 44 1,-0.2 4,-0.5 2,-0.1 3,-0.4 0.734 85.5 65.1 -62.5 -21.3 -0.6 -2.4 8.5 98 98 A N H <> S+ 0 0 15 -3,-1.4 4,-2.2 1,-0.2 5,-0.3 0.641 76.7 80.8 -80.9 -14.0 2.6 -2.2 10.6 99 99 A F H <> S+ 0 0 23 -3,-1.3 4,-1.9 1,-0.2 -1,-0.2 0.917 95.1 47.6 -58.7 -42.7 4.2 -5.5 9.6 100 100 A K H > S+ 0 0 137 -4,-0.4 4,-2.2 -3,-0.4 -1,-0.2 0.858 108.0 56.6 -66.6 -33.5 5.6 -4.0 6.4 101 101 A I H X S+ 0 0 19 -4,-0.5 4,-2.0 2,-0.2 -2,-0.2 0.960 109.1 44.7 -62.3 -51.7 6.9 -1.0 8.3 102 102 A L H X S+ 0 0 30 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.895 110.6 56.0 -60.4 -37.9 9.0 -3.2 10.7 103 103 A N H X S+ 0 0 18 -4,-1.9 4,-2.2 -5,-0.3 -1,-0.2 0.935 106.3 49.5 -60.8 -43.3 10.2 -5.2 7.7 104 104 A H H X S+ 0 0 21 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.897 109.6 51.7 -63.1 -38.6 11.5 -2.2 6.0 105 105 A C H X S+ 0 0 0 -4,-2.0 4,-3.0 1,-0.2 -1,-0.2 0.883 108.0 52.3 -65.8 -36.4 13.3 -1.1 9.2 106 106 A I H X S+ 0 0 6 -4,-2.3 4,-3.3 2,-0.2 5,-0.3 0.922 108.5 50.4 -64.3 -41.1 14.9 -4.5 9.5 107 107 A L H X S+ 0 0 5 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.906 111.6 48.1 -63.2 -40.4 16.1 -4.1 5.9 108 108 A V H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.944 112.8 48.7 -64.3 -48.3 17.6 -0.7 6.7 109 109 A V H >X S+ 0 0 0 -4,-3.0 4,-2.2 1,-0.2 3,-0.5 0.960 110.3 49.5 -56.6 -53.4 19.3 -2.1 9.8 110 110 A I H 3X S+ 0 0 4 -4,-3.3 4,-2.6 1,-0.2 -1,-0.2 0.867 110.6 53.6 -55.2 -34.5 20.7 -5.1 7.9 111 111 A S H 3< S+ 0 0 1 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.852 107.9 47.1 -71.7 -33.9 22.0 -2.6 5.3 112 112 A T H << S+ 0 0 10 -4,-1.9 -2,-0.2 -3,-0.5 -1,-0.2 0.883 120.2 40.1 -73.7 -34.8 23.8 -0.4 7.8 113 113 A M H < S+ 0 0 51 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.819 128.2 25.5 -83.4 -34.7 25.5 -3.4 9.5 114 114 A F X + 0 0 22 -4,-2.6 4,-2.5 -5,-0.3 -1,-0.2 -0.484 63.8 155.1-129.9 64.9 26.3 -5.6 6.6 115 115 A P T 4 S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 137,-0.1 0.850 78.6 51.6 -58.5 -33.1 26.7 -3.4 3.5 116 116 A K T 4 S+ 0 0 163 1,-0.2 3,-0.1 -3,-0.1 -2,-0.1 0.905 114.3 40.1 -72.4 -40.9 29.0 -6.0 1.9 117 117 A E T 4 S+ 0 0 52 1,-0.2 2,-2.4 -3,-0.1 -1,-0.2 0.845 96.1 79.9 -77.0 -37.5 26.7 -8.9 2.4 118 118 A F < + 0 0 2 -4,-2.5 -1,-0.2 -8,-0.2 134,-0.1 -0.373 64.8 165.6 -75.6 68.3 23.4 -7.2 1.5 119 119 A T > - 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0 0 57 -3,-0.9 4,-2.2 -4,-0.3 3,-0.2 -0.560 51.7-156.0 -74.6 116.0 24.8 -0.8 -17.7 194 58 B A H > S+ 0 0 75 -2,-0.6 4,-3.0 1,-0.2 5,-0.2 0.779 91.0 56.3 -60.2 -32.0 25.9 2.8 -18.4 195 59 B N H > S+ 0 0 99 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.913 108.8 46.8 -69.2 -41.7 22.3 3.9 -19.4 196 60 B V H > S+ 0 0 5 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.948 113.3 50.9 -62.7 -45.2 21.0 2.7 -16.1 197 61 B A H X S+ 0 0 26 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.948 107.0 52.6 -56.5 -53.2 23.9 4.5 -14.4 198 62 B A H X S+ 0 0 46 -4,-3.0 4,-1.9 1,-0.3 -1,-0.2 0.903 113.6 43.1 -52.4 -45.5 23.3 7.8 -16.3 199 63 B H H X S+ 0 0 52 -4,-2.0 4,-1.6 2,-0.2 -1,-0.3 0.836 109.2 58.4 -70.6 -30.4 19.7 7.9 -15.2 200 64 B G H X S+ 0 0 1 -4,-2.3 4,-1.2 1,-0.2 3,-0.3 0.940 108.4 46.4 -61.7 -42.8 20.7 6.8 -11.7 201 65 B I H X S+ 0 0 40 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.887 107.9 56.1 -65.6 -39.1 22.8 9.9 -11.5 202 66 B K H X S+ 0 0 141 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.791 100.4 59.4 -63.9 -31.1 20.0 12.1 -12.9 203 67 B V H X S+ 0 0 27 -4,-1.6 4,-2.4 -3,-0.3 -1,-0.2 0.923 106.7 46.9 -64.6 -43.0 17.7 11.1 -10.1 204 68 B L H X S+ 0 0 2 -4,-1.2 4,-2.0 1,-0.2 -2,-0.2 0.926 111.0 50.3 -67.0 -42.9 20.1 12.4 -7.5 205 69 B H H X S+ 0 0 106 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.852 111.7 50.9 -62.5 -30.7 20.6 15.7 -9.4 206 70 B G H X S+ 0 0 13 -4,-1.8 4,-1.1 2,-0.2 3,-0.2 0.906 109.3 47.3 -72.0 -41.6 16.8 15.9 -9.5 207 71 B L H X S+ 0 0 12 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.812 105.6 62.7 -66.4 -29.4 16.4 15.3 -5.8 208 72 B D H X S+ 0 0 34 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.884 96.8 56.4 -61.3 -41.3 19.1 18.0 -5.3 209 73 B R H < S+ 0 0 94 -4,-1.2 3,-0.4 -3,-0.2 -1,-0.2 0.903 105.6 52.3 -57.5 -41.2 16.8 20.5 -7.0 210 74 B G H >< S+ 0 0 0 -4,-1.1 3,-1.1 1,-0.2 -1,-0.2 0.828 102.0 58.5 -65.6 -33.7 14.2 19.7 -4.3 211 75 B V H >< S+ 0 0 27 -4,-1.5 3,-0.6 1,-0.2 -1,-0.2 0.827 104.6 51.7 -64.8 -31.7 16.7 20.2 -1.5 212 76 B K T 3< S+ 0 0 150 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.394 118.5 36.2 -86.8 2.2 17.2 23.8 -2.7 213 77 B N T X + 0 0 72 -3,-1.1 3,-2.0 -4,-0.2 -1,-0.2 -0.294 68.2 153.0-147.3 51.3 13.5 24.6 -2.7 214 78 B M T < S+ 0 0 12 -3,-0.6 3,-0.4 1,-0.3 -2,-0.1 0.666 75.7 50.5 -60.8 -17.3 12.2 22.6 0.3 215 79 B D T 3 S+ 0 0 107 1,-0.2 -1,-0.3 2,-0.1 3,-0.0 0.370 116.3 39.9-102.7 4.6 9.3 25.0 0.8 216 80 B N S <> S+ 0 0 96 -3,-2.0 4,-1.2 -6,-0.2 -1,-0.2 -0.262 70.4 136.7-146.0 50.9 8.1 24.8 -2.9 217 81 B I H > + 0 0 9 -3,-0.4 4,-1.2 2,-0.2 3,-0.2 0.923 66.8 56.5 -67.4 -49.5 8.6 21.2 -3.8 218 82 B A H 4 S+ 0 0 49 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.883 112.0 44.3 -52.0 -42.7 5.3 20.5 -5.7 219 83 B A H >4 S+ 0 0 60 1,-0.2 3,-0.7 2,-0.2 4,-0.3 0.819 105.8 62.0 -72.8 -31.9 6.1 23.4 -8.1 220 84 B T H 3< S+ 0 0 18 -4,-1.2 4,-0.2 1,-0.2 -1,-0.2 0.746 110.1 39.2 -67.3 -23.6 9.7 22.3 -8.5 221 85 B Y T 3X S+ 0 0 2 -4,-1.2 4,-2.8 -3,-0.4 -1,-0.2 0.351 78.0 106.7-110.9 7.1 8.8 19.0 -10.0 222 86 B A H <> S+ 0 0 36 -3,-0.7 4,-2.2 -4,-0.3 5,-0.2 0.913 85.1 48.1 -50.7 -47.5 5.8 19.8 -12.3 223 87 B D H > S+ 0 0 90 -4,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.959 113.5 45.6 -59.5 -52.3 7.9 19.3 -15.4 224 88 B L H > S+ 0 0 35 -4,-0.2 4,-2.6 1,-0.2 5,-0.3 0.854 110.8 55.3 -60.6 -35.7 9.4 16.0 -14.3 225 89 B S H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 5,-0.3 0.963 109.2 44.3 -62.2 -54.3 6.0 14.7 -13.2 226 90 B T H X>S+ 0 0 66 -4,-2.2 4,-1.4 1,-0.2 5,-1.1 0.902 114.2 53.4 -58.2 -40.1 4.3 15.3 -16.6 227 91 B L H X>S+ 0 0 62 -4,-2.2 5,-1.2 -5,-0.2 4,-0.7 0.942 114.7 36.6 -61.8 -51.4 7.4 13.8 -18.3 228 92 B H H <5S+ 0 0 29 -4,-2.6 6,-2.7 3,-0.2 5,-0.2 0.836 127.0 41.2 -71.5 -31.9 7.5 10.5 -16.3 229 93 B S H X5S+ 0 0 50 -4,-2.7 4,-1.0 -5,-0.3 -3,-0.2 0.985 126.5 22.5 -75.8 -76.0 3.7 10.4 -16.3 230 94 B E H <5S+ 0 0 134 -4,-1.4 -3,-0.2 50,-0.4 -2,-0.1 0.815 135.4 28.5 -67.1 -36.7 2.4 11.4 -19.7 231 95 B K T < - 0 0 83 -2,-0.5 3,-1.3 1,-0.1 4,-0.4 -0.340 18.7-126.0 -60.2 138.9 3.5 3.8 -12.8 236 100 B P T >> S+ 0 0 78 0, 0.0 3,-1.0 0, 0.0 4,-0.6 0.774 108.0 65.1 -60.5 -24.1 3.3 6.1 -9.7 237 101 B D H >> S+ 0 0 84 1,-0.2 4,-1.8 2,-0.2 3,-0.8 0.833 87.1 71.0 -67.6 -29.0 4.1 3.1 -7.5 238 102 B N H <> S+ 0 0 15 -3,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.747 91.7 58.5 -58.3 -25.4 7.5 2.8 -9.1 239 103 B F H <> S+ 0 0 24 -3,-1.0 4,-1.8 -4,-0.4 -1,-0.2 0.855 103.9 50.4 -73.0 -35.5 8.6 6.0 -7.3 240 104 B K H < S- 0 0 53 -4,-2.7 3,-2.3 1,-0.2 -2,-0.2 0.584 84.4-178.7 -80.5 -11.4 26.6 5.9 6.0 255 119 B G G >< + 0 0 17 -4,-1.3 3,-2.2 1,-0.3 -1,-0.2 -0.166 69.3 0.8 50.7-133.2 26.6 3.0 8.4 256 120 B H G 3 S+ 0 0 157 1,-0.3 -1,-0.3 -144,-0.2 -2,-0.1 0.632 124.1 72.9 -61.8 -13.6 26.1 3.9 12.0 257 121 B A G < S+ 0 0 57 -3,-2.3 2,-1.4 1,-0.2 -1,-0.3 0.591 75.8 83.8 -77.3 -9.3 25.8 7.6 11.0 258 122 B F S < S+ 0 0 0 -3,-2.2 -1,-0.2 -7,-0.2 -3,-0.1 -0.541 71.9 179.8 -93.2 68.0 22.3 6.8 9.5 259 123 B T > - 0 0 62 -2,-1.4 4,-2.9 1,-0.1 5,-0.2 -0.104 45.2-101.3 -64.2 165.4 20.5 7.2 12.8 260 124 B A H > S+ 0 0 17 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.902 125.9 52.2 -54.8 -42.7 16.8 6.8 13.3 261 125 B E H > S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.909 110.3 47.5 -62.3 -43.2 16.5 10.6 13.3 262 126 B T H > S+ 0 0 18 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.903 110.5 51.9 -64.9 -39.3 18.4 10.8 10.0 263 127 B Q H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.905 108.1 54.4 -62.6 -40.3 16.3 8.1 8.5 264 128 B G H X S+ 0 0 22 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.914 109.9 42.1 -61.3 -48.1 13.2 10.0 9.5 265 129 B A H X S+ 0 0 5 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.905 115.7 51.0 -68.2 -39.2 14.1 13.3 7.8 266 130 B F H X S+ 0 0 0 -4,-2.1 4,-2.5 -5,-0.2 5,-0.2 0.941 111.1 47.3 -64.5 -44.2 15.3 11.6 4.7 267 131 B Q H X S+ 0 0 29 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.876 110.8 51.4 -66.5 -34.8 12.2 9.5 4.4 268 132 B K H X S+ 0 0 67 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.912 110.1 50.5 -67.0 -41.3 9.9 12.5 4.9 269 133 B F H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.944 112.4 45.4 -62.4 -46.9 11.8 14.3 2.1 270 134 B L H X S+ 0 0 4 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.881 109.8 56.9 -64.0 -35.7 11.5 11.4 -0.3 271 135 B A H X S+ 0 0 52 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.924 107.5 46.7 -60.1 -46.8 7.8 11.1 0.6 272 136 B V H X S+ 0 0 24 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.916 113.9 48.1 -63.8 -42.1 7.1 14.7 -0.4 273 137 B V H X S+ 0 0 4 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.900 109.6 53.3 -65.1 -39.8 9.0 14.4 -3.6 274 138 B V H X S+ 0 0 33 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.874 106.3 52.9 -63.8 -36.6 7.2 11.1 -4.4 275 139 B S H < S+ 0 0 84 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.887 110.6 47.5 -64.6 -39.7 3.8 12.8 -3.9 276 140 B A H >X S+ 0 0 7 -4,-1.6 4,-0.8 1,-0.2 3,-0.8 0.851 113.5 46.9 -71.0 -35.1 4.8 15.6 -6.4 277 141 B L H 3< S+ 0 0 22 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.802 112.5 49.3 -78.1 -27.7 6.1 13.1 -9.0 278 142 B G T 3< S+ 0 0 41 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.1 -0.179 104.4 66.3-101.7 39.4 3.1 10.9 -8.7 279 143 B K T <4 0 0 124 -3,-0.8 -2,-0.1 1,-0.1 -3,-0.1 0.673 360.0 360.0-119.5 -68.4 0.7 13.8 -9.1 280 144 B Q < 0 0 96 -4,-0.8 -50,-0.4 -51,-0.0 -51,-0.2 -0.272 360.0 360.0 -56.7 360.0 0.8 15.5 -12.5