==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXYGEN BINDING 02-SEP-07 2R4Y . COMPND 2 MOLECULE: GLOBIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SCAPHARCA INAEQUIVALVIS; . AUTHOR J.E.KNAPP,W.E.ROYER JR.,K.NIENHAUS,P.PALLADINO,G.U.NIENHAUS . 290 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13633.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 87.6 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 . 10 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 23.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 58.3 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 2 0 0 0 0 2 0 0 0 2 4 0 2 0 1 1 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 2 A S > 0 0 88 0, 0.0 4,-2.3 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 159.3 14.0 -11.7 24.3 2 3 A V H > + 0 0 10 141,-0.4 4,-2.1 1,-0.2 5,-0.1 0.861 360.0 55.0 -59.3 -34.8 12.0 -8.4 24.4 3 4 A Y H > S+ 0 0 138 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.887 109.6 45.3 -67.0 -38.7 9.0 -10.3 25.7 4 5 A D H 4 S+ 0 0 105 -3,-0.2 4,-0.3 1,-0.2 -2,-0.2 0.861 111.3 54.0 -71.8 -35.8 10.9 -11.8 28.6 5 6 A A H >< S+ 0 0 17 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.894 104.8 53.5 -65.0 -41.4 12.5 -8.4 29.4 6 7 A A H >< S+ 0 0 10 -4,-2.1 3,-2.0 1,-0.3 -1,-0.2 0.863 100.3 61.4 -62.4 -36.0 9.1 -6.8 29.6 7 8 A A T 3< S+ 0 0 75 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.638 90.0 71.5 -66.1 -12.8 7.9 -9.4 32.2 8 9 A Q T < S+ 0 0 108 -3,-1.4 2,-1.7 -4,-0.3 -1,-0.3 0.530 70.2 98.0 -80.1 -6.5 10.7 -8.1 34.4 9 10 A L < - 0 0 16 -3,-2.0 -1,-0.1 -4,-0.1 -3,-0.0 -0.636 64.4-174.8 -84.9 84.3 8.7 -4.9 35.0 10 11 A T > - 0 0 74 -2,-1.7 4,-2.5 1,-0.1 5,-0.2 -0.139 39.4 -91.8 -73.5 173.5 7.3 -6.0 38.3 11 12 A A H > S+ 0 0 76 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.901 125.2 42.7 -54.8 -49.7 4.7 -4.1 40.3 12 13 A D H > S+ 0 0 121 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.831 111.9 54.5 -70.4 -30.9 7.1 -2.2 42.5 13 14 A V H > S+ 0 0 16 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.944 109.6 47.9 -66.3 -45.4 9.4 -1.4 39.5 14 15 A K H X S+ 0 0 60 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.919 111.3 51.1 -60.4 -43.2 6.5 0.1 37.6 15 16 A K H X S+ 0 0 111 -4,-2.0 4,-2.9 1,-0.2 -1,-0.2 0.921 109.7 48.5 -61.7 -45.3 5.5 2.1 40.7 16 17 A D H X S+ 0 0 18 -4,-2.4 4,-1.9 1,-0.2 5,-0.2 0.850 110.0 53.1 -65.1 -32.9 9.0 3.6 41.1 17 18 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.936 112.6 43.9 -66.3 -45.2 9.1 4.4 37.4 18 19 A R H X S+ 0 0 76 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.917 112.2 52.5 -65.5 -45.0 5.8 6.3 37.7 19 20 A D H X S+ 0 0 55 -4,-2.9 4,-0.6 1,-0.2 -1,-0.2 0.880 115.5 39.9 -60.4 -40.0 6.8 8.1 40.9 20 21 A S H >X S+ 0 0 0 -4,-1.9 4,-2.9 -5,-0.2 3,-0.7 0.858 111.8 55.7 -79.1 -34.2 10.1 9.4 39.5 21 22 A W H 3X S+ 0 0 15 -4,-2.3 4,-3.5 1,-0.2 5,-0.3 0.877 95.6 67.2 -65.0 -35.2 8.7 10.2 36.1 22 23 A K H 3< S+ 0 0 161 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.869 114.5 30.2 -51.3 -37.1 6.1 12.4 37.8 23 24 A V H X< S+ 0 0 61 -3,-0.7 3,-1.3 -4,-0.6 4,-0.4 0.925 124.8 43.8 -87.4 -53.7 9.0 14.7 38.8 24 25 A I H >< S+ 0 0 13 -4,-2.9 3,-1.1 1,-0.3 7,-0.2 0.882 112.0 53.2 -60.0 -43.3 11.4 14.1 35.9 25 26 A G T 3< S+ 0 0 7 -4,-3.5 3,-0.5 -5,-0.2 -1,-0.3 0.503 89.4 82.2 -73.7 -2.0 8.8 14.3 33.2 26 27 A S T < S+ 0 0 96 -3,-1.3 2,-0.4 1,-0.3 -1,-0.2 0.791 99.9 34.3 -71.2 -30.3 7.6 17.7 34.6 27 28 A D <> + 0 0 81 -3,-1.1 4,-2.5 -4,-0.4 5,-0.5 -0.714 68.9 167.1-127.2 78.6 10.4 19.5 32.8 28 29 A K H > S+ 0 0 32 -3,-0.5 4,-1.7 -2,-0.4 5,-0.2 0.904 77.8 46.3 -60.9 -43.5 10.9 17.7 29.5 29 30 A K H > S+ 0 0 65 3,-0.2 4,-2.4 2,-0.2 5,-0.2 0.969 118.2 40.3 -64.7 -54.0 13.0 20.4 27.9 30 31 A G H > S+ 0 0 21 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.939 122.8 38.0 -61.5 -51.8 15.3 21.0 30.9 31 32 A N H X S+ 0 0 11 -4,-2.5 4,-2.1 -7,-0.2 -1,-0.2 0.810 115.0 56.2 -71.5 -29.7 15.8 17.4 31.9 32 33 A G H X S+ 0 0 0 -4,-1.7 4,-1.9 -5,-0.5 -2,-0.2 0.938 110.5 43.1 -67.9 -45.4 15.9 16.2 28.3 33 34 A V H X S+ 0 0 11 -4,-2.4 4,-2.6 -5,-0.2 5,-0.3 0.872 112.3 54.5 -68.1 -34.4 18.8 18.6 27.5 34 35 A A H X S+ 0 0 30 -4,-1.8 4,-1.8 -5,-0.2 -1,-0.2 0.904 107.0 52.4 -64.2 -39.0 20.5 17.6 30.8 35 36 A L H X S+ 0 0 9 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.938 113.5 41.9 -61.0 -49.9 20.2 14.0 29.7 36 37 A M H X S+ 0 0 2 -4,-1.9 4,-2.3 2,-0.2 5,-0.2 0.904 113.5 50.4 -66.7 -45.0 21.8 14.5 26.3 37 38 A T H X S+ 0 0 48 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.852 111.4 49.9 -64.3 -33.3 24.6 16.9 27.5 38 39 A T H X S+ 0 0 29 -4,-1.8 4,-2.8 -5,-0.3 5,-0.3 0.871 108.3 53.2 -72.0 -37.0 25.5 14.4 30.3 39 40 A L H X S+ 0 0 11 -4,-1.7 4,-2.2 1,-0.2 7,-0.2 0.942 112.1 44.5 -61.7 -46.8 25.7 11.6 27.7 40 41 A F H < S+ 0 0 4 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.778 115.7 47.9 -69.6 -27.3 28.1 13.6 25.5 41 42 A A H < S+ 0 0 64 -4,-1.5 3,-0.4 -5,-0.2 -2,-0.2 0.908 120.0 35.7 -79.1 -44.3 30.2 14.7 28.5 42 43 A D H < S+ 0 0 69 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.714 132.0 29.6 -82.1 -23.3 30.5 11.2 30.1 43 44 A N >< + 0 0 36 -4,-2.2 3,-2.2 -5,-0.3 4,-0.3 -0.556 64.0 169.1-138.3 71.3 30.7 9.3 26.8 44 45 A Q G > S+ 0 0 124 -3,-0.4 3,-1.4 1,-0.3 4,-0.3 0.708 71.2 75.0 -54.8 -23.7 32.2 11.6 24.2 45 46 A E G > S+ 0 0 107 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.691 87.2 61.6 -65.9 -17.2 32.5 8.6 21.9 46 47 A T G X S+ 0 0 5 -3,-2.2 3,-1.3 -7,-0.2 4,-0.4 0.596 79.2 85.1 -84.6 -12.5 28.8 8.8 21.2 47 48 A I G X S+ 0 0 47 -3,-1.4 3,-1.6 1,-0.3 -1,-0.2 0.815 76.6 69.5 -59.4 -31.1 29.0 12.3 19.7 48 49 A G G X S+ 0 0 36 -3,-0.5 3,-0.9 -4,-0.3 -1,-0.3 0.798 92.1 58.0 -58.6 -30.0 29.9 10.8 16.3 49 50 A Y G < S+ 0 0 104 -3,-1.3 -1,-0.3 1,-0.2 3,-0.3 0.669 104.5 53.9 -73.9 -16.8 26.3 9.4 15.9 50 51 A F G X + 0 0 54 -3,-1.6 3,-1.3 -4,-0.4 4,-0.4 -0.105 62.8 129.9-110.1 34.9 24.9 12.9 16.3 51 52 A K G X + 0 0 167 -3,-0.9 3,-1.6 1,-0.3 -1,-0.2 0.853 67.6 65.4 -55.4 -37.2 26.9 14.7 13.6 52 53 A R G 3 S+ 0 0 107 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.813 92.2 63.3 -56.1 -33.3 23.6 16.1 12.2 53 54 A L G < S- 0 0 7 -3,-1.3 12,-0.3 1,-0.2 2,-0.3 0.666 92.8-151.8 -68.8 -18.9 23.1 18.2 15.4 54 55 A G < + 0 0 51 -3,-1.6 2,-1.3 -4,-0.4 -1,-0.2 -0.634 63.8 14.6 86.2-139.9 26.3 20.3 14.9 55 56 A D > - 0 0 87 -2,-0.3 3,-1.3 1,-0.2 4,-0.2 -0.616 64.3-175.4 -78.6 97.1 28.1 21.7 17.9 56 57 A V G > S+ 0 0 15 -2,-1.3 3,-1.6 1,-0.2 -1,-0.2 0.715 72.3 74.2 -65.7 -23.5 26.6 19.7 20.7 57 58 A S G 3 S+ 0 0 95 1,-0.3 -1,-0.2 -3,-0.1 3,-0.1 0.665 79.0 75.0 -67.5 -15.7 28.5 21.7 23.4 58 59 A Q G X S- 0 0 109 -3,-1.3 3,-1.4 1,-0.2 -1,-0.3 0.718 79.7-177.6 -68.2 -20.4 26.2 24.7 22.9 59 60 A G G X + 0 0 8 -3,-1.6 3,-2.3 1,-0.3 7,-0.3 -0.360 62.7 11.0 63.5-130.2 23.5 22.8 24.8 60 61 A M G 3 S+ 0 0 81 1,-0.3 -1,-0.3 -3,-0.1 6,-0.1 0.736 124.8 62.6 -52.6 -30.5 20.2 24.5 25.0 61 62 A A G < S+ 0 0 72 -3,-1.4 2,-0.8 4,-0.1 -1,-0.3 0.607 82.4 90.6 -74.5 -13.4 21.2 27.1 22.5 62 63 A N <> - 0 0 20 -3,-2.3 4,-2.4 1,-0.2 5,-0.2 -0.779 66.2-159.3 -86.8 111.9 21.6 24.4 19.8 63 64 A D H > S+ 0 0 78 -2,-0.8 4,-2.3 1,-0.2 -1,-0.2 0.875 89.1 48.1 -59.7 -42.2 18.1 24.2 18.2 64 65 A K H > S+ 0 0 94 -11,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.899 112.3 49.1 -68.0 -39.6 18.6 20.7 16.7 65 66 A L H > S+ 0 0 0 -12,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.914 111.6 49.5 -64.8 -41.2 19.9 19.4 20.1 66 67 A R H X S+ 0 0 15 -4,-2.4 4,-2.4 -7,-0.3 5,-0.3 0.905 109.4 53.0 -64.3 -40.4 16.9 20.9 21.8 67 68 A G H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.933 113.2 42.0 -60.2 -46.6 14.6 19.4 19.3 68 69 A V H X S+ 0 0 19 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.911 113.4 53.6 -67.5 -41.7 16.0 15.9 19.8 69 70 A S H X S+ 0 0 0 -4,-2.7 4,-1.3 2,-0.2 -2,-0.2 0.891 111.0 44.6 -60.9 -43.8 16.2 16.3 23.6 70 71 A I H X S+ 0 0 1 -4,-2.4 4,-0.9 1,-0.2 3,-0.4 0.944 114.2 49.7 -66.3 -46.7 12.5 17.3 23.9 71 72 A T H >X S+ 0 0 46 -4,-2.0 4,-0.7 -5,-0.3 3,-0.6 0.854 103.9 60.2 -60.1 -36.8 11.4 14.5 21.5 72 73 A L H >X S+ 0 0 42 -4,-2.4 4,-1.4 1,-0.2 3,-1.3 0.916 100.5 55.1 -59.1 -41.9 13.4 12.0 23.5 73 74 A M H 3X S+ 0 0 0 -4,-1.3 4,-2.1 -3,-0.4 -1,-0.2 0.777 101.7 57.2 -64.1 -26.8 11.4 12.8 26.6 74 75 A Y H < S+ 0 0 6 -4,-2.3 3,-0.8 1,-0.2 4,-0.4 0.939 111.1 49.6 -58.1 -49.6 6.9 4.0 27.6 80 81 A I H >< S+ 0 0 5 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.886 108.3 54.4 -57.5 -39.8 5.6 5.0 31.0 81 82 A D H 3< S+ 0 0 63 -4,-2.3 3,-0.4 1,-0.2 -1,-0.2 0.768 106.7 52.0 -67.0 -24.9 2.0 5.3 29.6 82 83 A Q T X< S+ 0 0 17 -4,-1.3 3,-1.0 -3,-0.8 7,-0.6 0.387 76.6 103.2 -92.0 3.0 2.2 1.7 28.2 83 84 A L T < S+ 0 0 5 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.1 0.762 75.4 58.6 -58.3 -26.3 3.2 0.1 31.5 84 85 A D T 3 S+ 0 0 123 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.821 108.8 45.6 -72.8 -31.1 -0.3 -1.2 32.2 85 86 A N X> - 0 0 54 -3,-1.0 4,-2.5 1,-0.1 3,-0.8 -0.882 63.8-168.6-121.2 102.6 -0.4 -3.2 29.0 86 87 A P H 3> S+ 0 0 74 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.803 89.5 57.5 -54.6 -36.3 2.8 -5.3 28.2 87 88 A D H 3> S+ 0 0 108 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.860 111.4 42.4 -66.0 -35.0 1.6 -6.0 24.6 88 89 A D H <> S+ 0 0 8 -3,-0.8 4,-1.9 -6,-0.2 5,-0.2 0.889 112.1 53.5 -77.4 -40.4 1.4 -2.3 24.0 89 90 A L H X S+ 0 0 4 -4,-2.5 4,-2.2 -7,-0.6 -2,-0.2 0.932 110.9 48.4 -57.8 -46.2 4.6 -1.5 25.7 90 91 A V H X S+ 0 0 11 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.919 109.3 49.2 -63.1 -46.8 6.4 -4.1 23.5 91 92 A C H X S+ 0 0 6 -4,-1.7 4,-1.4 1,-0.2 -1,-0.2 0.838 114.4 47.1 -64.9 -29.5 5.0 -3.0 20.2 92 93 A V H X S+ 0 0 1 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.864 111.9 49.9 -77.4 -36.6 6.0 0.6 21.0 93 94 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.926 110.5 50.1 -66.4 -43.8 9.5 -0.5 22.2 94 95 A E H X S+ 0 0 57 -4,-2.8 4,-1.6 2,-0.2 -1,-0.2 0.882 110.5 49.9 -62.6 -38.2 10.0 -2.5 18.9 95 96 A K H X S+ 0 0 28 -4,-1.4 4,-0.9 -5,-0.2 3,-0.5 0.963 111.8 48.4 -61.9 -51.6 8.9 0.5 16.8 96 97 A F H X S+ 0 0 45 -4,-2.4 4,-0.9 1,-0.2 3,-0.3 0.845 108.5 54.5 -56.9 -37.8 11.4 2.7 18.8 97 98 A A H X S+ 0 0 2 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.836 95.3 68.7 -67.9 -33.9 14.1 0.1 18.3 98 99 A V H X S+ 0 0 35 -4,-1.6 4,-2.0 -3,-0.5 -1,-0.2 0.897 100.1 46.7 -53.1 -47.3 13.8 0.1 14.5 99 100 A N H X S+ 0 0 38 -4,-0.9 4,-0.7 -3,-0.3 -1,-0.2 0.825 113.4 48.3 -68.5 -30.3 15.1 3.6 14.1 100 101 A H H <>S+ 0 0 45 -4,-0.9 5,-2.4 -3,-0.2 3,-0.4 0.865 109.1 53.6 -77.0 -33.9 18.0 3.0 16.4 101 102 A I H ><5S+ 0 0 79 -4,-2.7 3,-2.2 1,-0.2 -2,-0.2 0.911 103.8 56.2 -64.7 -40.3 18.9 -0.2 14.6 102 103 A T H 3<5S+ 0 0 109 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.798 107.2 49.8 -61.4 -26.5 18.9 1.7 11.3 103 104 A R T 3<5S- 0 0 104 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.278 118.2-116.9 -93.9 9.2 21.5 3.9 12.9 104 105 A K T < 5 + 0 0 164 -3,-2.2 2,-0.6 1,-0.2 -3,-0.2 0.851 54.8 163.8 57.3 40.9 23.5 0.9 14.0 105 106 A I < - 0 0 20 -5,-2.4 -1,-0.2 4,-0.1 -2,-0.1 -0.800 25.9-146.8 -90.1 122.1 23.1 1.6 17.7 106 107 A S > - 0 0 51 -2,-0.6 4,-2.8 39,-0.1 5,-0.2 -0.336 24.4-109.5 -84.1 169.7 23.9 -1.5 19.7 107 108 A A H > S+ 0 0 33 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.847 122.7 51.1 -66.0 -34.0 22.3 -2.6 22.9 108 109 A A H 4 S+ 0 0 79 2,-0.2 -1,-0.2 1,-0.2 4,-0.2 0.875 111.5 46.9 -70.4 -38.0 25.6 -1.8 24.7 109 110 A E H >4 S+ 0 0 38 1,-0.2 3,-1.6 2,-0.2 -2,-0.2 0.928 111.9 50.3 -67.8 -46.2 25.7 1.6 23.1 110 111 A F H >< S+ 0 0 34 -4,-2.8 3,-1.7 1,-0.3 -2,-0.2 0.868 100.7 65.1 -60.5 -37.1 22.1 2.2 24.0 111 112 A G G >< S+ 0 0 14 -4,-1.8 3,-1.3 1,-0.3 -1,-0.3 0.564 80.1 81.3 -65.1 -8.8 22.8 1.2 27.6 112 113 A K G X S+ 0 0 54 -3,-1.6 3,-1.0 1,-0.3 -1,-0.3 0.665 75.2 73.3 -71.8 -14.5 25.1 4.2 28.0 113 114 A M G <> S+ 0 0 34 -3,-1.7 4,-2.4 1,-0.2 -1,-0.3 0.669 78.5 78.8 -72.4 -14.9 22.0 6.4 28.7 114 115 A N H <> S+ 0 0 45 -3,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.833 88.9 53.8 -61.0 -35.2 21.8 4.7 32.1 115 116 A G H <> S+ 0 0 31 -3,-1.0 4,-2.3 -4,-0.2 -1,-0.2 0.980 110.5 44.6 -63.8 -57.7 24.6 6.9 33.4 116 117 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.893 113.6 51.4 -52.2 -45.7 22.9 10.1 32.4 117 118 A I H X S+ 0 0 14 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.934 108.9 50.4 -59.9 -47.6 19.5 8.9 33.8 118 119 A K 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16.6 210 65 B K H > S+ 0 0 87 -11,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.911 114.0 47.0 -63.8 -43.2 3.5 -3.1 14.2 211 66 B L H > S+ 0 0 0 -12,-0.3 4,-2.7 1,-0.2 -2,-0.2 0.929 112.4 50.1 -64.2 -43.9 0.6 -0.9 13.1 212 67 B R H X S+ 0 0 17 -4,-3.1 4,-2.4 -7,-0.3 5,-0.3 0.891 108.9 54.0 -61.7 -37.7 -0.5 -0.4 16.7 213 68 B G H X S+ 0 0 0 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.2 0.895 111.4 43.0 -63.8 -41.8 3.0 0.6 17.6 214 69 B V H X S+ 0 0 26 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.903 113.4 53.6 -70.3 -40.6 3.3 3.2 14.9 215 70 B S H X S+ 0 0 0 -4,-2.7 4,-1.5 2,-0.2 -2,-0.2 0.916 110.1 44.4 -60.9 -49.9 -0.2 4.5 15.7 216 71 B I H X S+ 0 0 1 -4,-2.4 4,-0.8 1,-0.2 3,-0.2 0.937 115.0 49.8 -60.9 -46.4 0.3 5.1 19.5 217 72 B T H >X S+ 0 0 48 -4,-1.6 3,-0.9 -5,-0.3 4,-0.8 0.868 103.8 59.6 -61.7 -37.0 3.7 6.7 18.8 218 73 B L H >X S+ 0 0 45 -4,-2.3 4,-1.5 1,-0.3 3,-1.2 0.914 100.4 56.6 -57.5 -42.8 2.2 9.0 16.2 219 74 B M H 3X S+ 0 0 0 -4,-1.5 4,-1.6 1,-0.3 -1,-0.3 0.743 100.6 57.5 -62.9 -24.7 -0.1 10.4 18.9 220 75 B Y H X S+ 0 0 6 -4,-2.5 3,-0.5 1,-0.2 4,-0.5 0.911 111.4 50.8 -56.4 -47.8 3.4 19.7 19.3 226 81 B I H >< S+ 0 0 9 -4,-2.7 3,-1.1 1,-0.2 4,-0.2 0.904 109.1 51.6 -59.1 -42.0 0.4 20.6 21.5 227 82 B D H 3< S+ 0 0 78 -4,-2.3 3,-0.4 1,-0.2 -1,-0.2 0.760 109.5 50.9 -66.8 -25.1 2.7 21.0 24.5 228 83 B Q H X< S+ 0 0 19 -4,-1.3 3,-2.0 -3,-0.5 7,-0.5 0.451 76.8 105.4 -94.0 1.3 5.0 23.3 22.6 229 84 B L T << S+ 0 0 4 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.1 0.796 75.0 55.5 -51.3 -36.5 2.3 25.7 21.3 230 85 B D T 3 S+ 0 0 117 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.501 106.3 53.6 -79.9 -1.9 3.1 28.6 23.7 231 86 B N X> - 0 0 55 -3,-2.0 4,-2.5 1,-0.1 3,-0.8 -0.794 63.0-169.9-134.8 93.1 6.8 28.7 22.6 232 87 B P H 3> S+ 0 0 66 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.822 87.6 58.4 -48.2 -38.6 7.3 29.1 18.9 233 88 B D H 3> S+ 0 0 82 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.918 111.7 39.8 -61.2 -43.8 11.1 28.5 19.2 234 89 B D H <> S+ 0 0 8 -3,-0.8 4,-2.0 2,-0.2 5,-0.2 0.877 113.7 53.7 -73.1 -39.0 10.5 25.1 20.8 235 90 B L H X S+ 0 0 2 -4,-2.5 4,-2.4 -7,-0.5 -2,-0.2 0.939 110.1 49.5 -60.5 -45.8 7.6 24.2 18.5 236 91 B V H X S+ 0 0 3 -4,-2.7 4,-2.7 -5,-0.2 5,-0.2 0.926 109.8 48.0 -60.9 -47.7 9.8 24.9 15.5 237 92 B C H X S+ 0 0 5 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.872 114.8 47.1 -64.9 -33.1 12.8 22.9 16.6 238 93 B V H X S+ 0 0 1 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.861 112.2 49.4 -75.5 -34.5 10.5 19.9 17.4 239 94 B V H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.923 111.8 49.0 -68.4 -42.5 8.6 20.2 14.1 240 95 B E H X S+ 0 0 84 -4,-2.7 4,-1.2 2,-0.2 -2,-0.2 0.876 111.1 49.4 -64.4 -38.1 11.9 20.4 12.2 241 96 B K H >X S+ 0 0 32 -4,-1.7 4,-0.7 -5,-0.2 3,-0.6 0.940 111.9 49.2 -64.1 -47.1 13.2 17.3 14.0 242 97 B F H 3X S+ 0 0 44 -4,-2.2 4,-0.9 1,-0.2 3,-0.4 0.880 107.0 55.9 -58.6 -40.0 10.0 15.5 13.2 243 98 B A H 3X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.788 91.7 74.3 -65.3 -28.8 10.3 16.5 9.5 244 99 B V H S+ 0 0 42 -4,-0.9 5,-2.3 2,-0.2 -1,-0.2 0.836 109.0 51.9 -75.4 -29.2 9.6 12.0 6.9 247 102 B I H ><5S+ 0 0 83 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.892 105.6 55.6 -70.0 -39.6 11.9 13.8 4.4 248 103 B T H 3<5S+ 0 0 105 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.795 106.2 52.2 -61.2 -28.9 14.2 10.8 4.4 249 104 B R T 3<5S- 0 0 97 -4,-0.9 -1,-0.3 -5,-0.1 -2,-0.2 0.330 116.6-117.3 -89.7 5.4 11.1 8.7 3.4 250 105 B K T < 5 + 0 0 174 -3,-1.9 2,-0.8 1,-0.2 -3,-0.2 0.876 56.3 160.7 59.8 40.7 10.4 11.1 0.5 251 106 B I < - 0 0 24 -5,-2.3 -1,-0.2 4,-0.0 -2,-0.1 -0.852 27.5-149.9 -94.9 110.9 7.1 12.1 2.0 252 107 B S > - 0 0 55 -2,-0.8 4,-2.4 39,-0.1 5,-0.2 -0.247 25.6-106.8 -75.9 168.8 6.2 15.4 0.3 253 108 B A H > S+ 0 0 31 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.863 121.5 51.9 -63.5 -36.8 4.1 18.2 1.9 254 109 B A H 4 S+ 0 0 77 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.904 110.2 47.7 -66.4 -42.4 1.1 17.3 -0.4 255 110 B E H >4 S+ 0 0 39 1,-0.2 3,-1.5 2,-0.2 -2,-0.2 0.911 110.4 52.4 -64.3 -43.0 1.3 13.6 0.6 256 111 B F H >< S+ 0 0 36 -4,-2.4 3,-1.7 1,-0.3 -1,-0.2 0.851 99.2 65.5 -62.9 -34.1 1.5 14.6 4.3 257 112 B G G >< S+ 0 0 13 -4,-1.7 3,-1.9 1,-0.3 4,-0.3 0.624 78.5 82.0 -64.9 -13.4 -1.6 16.7 3.9 258 113 B K G X S+ 0 0 52 -3,-1.5 3,-0.7 -4,-0.3 -1,-0.3 0.675 77.0 72.4 -65.8 -15.1 -3.7 13.6 3.2 259 114 B M G <> S+ 0 0 33 -3,-1.7 4,-2.3 1,-0.2 -1,-0.3 0.632 77.0 80.1 -75.0 -12.1 -3.8 13.2 7.0 260 115 B N H <> S+ 0 0 51 -3,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.880 89.7 52.0 -61.8 -39.3 -6.3 16.2 7.1 261 116 B G H <> S+ 0 0 31 -3,-0.7 4,-2.4 -4,-0.3 5,-0.2 0.976 110.8 45.2 -62.0 -57.7 -9.2 14.0 6.0 262 117 B P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.902 113.6 51.4 -52.3 -44.1 -8.6 11.3 8.7 263 118 B I H X S+ 0 0 16 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.940 109.6 49.1 -60.2 -47.1 -8.1 14.1 11.3 264 119 B K H X S+ 0 0 111 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.896 113.4 47.5 -60.0 -40.5 -11.4 15.8 10.3 265 120 B K H X S+ 0 0 114 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.886 111.6 48.9 -69.2 -40.5 -13.2 12.4 10.5 266 121 B V H X S+ 0 0 7 -4,-2.7 4,-0.7 2,-0.2 -2,-0.2 0.927 112.5 48.5 -65.6 -43.8 -11.8 11.5 13.9 267 122 B L H ><>S+ 0 0 4 -4,-2.6 5,-2.3 1,-0.2 3,-1.6 0.936 108.7 54.1 -59.9 -46.3 -12.7 14.9 15.4 268 123 B A H ><5S+ 0 0 56 -4,-2.2 3,-1.6 1,-0.3 -1,-0.2 0.834 100.1 61.5 -58.0 -33.1 -16.2 14.6 13.9 269 124 B S H 3<5S+ 0 0 74 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.730 107.7 43.4 -67.0 -21.6 -16.6 11.3 15.7 270 125 B K T <<5S- 0 0 76 -3,-1.6 -1,-0.3 -4,-0.7 -2,-0.2 0.219 126.8-103.6-104.9 11.4 -16.1 13.1 19.0 271 126 B N T < 5S+ 0 0 150 -3,-1.6 2,-0.7 1,-0.2 -3,-0.2 0.767 73.3 142.5 72.4 31.9 -18.4 15.9 17.8 272 127 B F < - 0 0 29 -5,-2.3 -1,-0.2 -8,-0.1 -2,-0.1 -0.913 37.5-154.2-103.4 111.6 -15.8 18.5 17.0 273 128 B G >> - 0 0 42 -2,-0.7 4,-1.7 -3,-0.1 3,-1.2 0.174 37.2 -63.8 -74.9-167.6 -16.9 20.3 13.9 274 129 B D H 3> S+ 0 0 102 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.762 124.9 65.9 -49.2 -35.1 -15.3 22.2 11.1 275 130 B K H 3> S+ 0 0 121 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.921 108.3 39.7 -56.7 -44.2 -14.0 24.9 13.4 276 131 B Y H <> S+ 0 0 48 -3,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.871 112.1 55.4 -74.3 -37.7 -11.7 22.3 15.1 277 132 B A H X S+ 0 0 13 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.922 107.6 51.1 -60.8 -42.9 -10.8 20.6 11.8 278 133 B N H X S+ 0 0 99 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.874 107.5 52.9 -61.2 -39.3 -9.7 24.0 10.5 279 134 B A H X S+ 0 0 4 -4,-1.3 4,-1.2 -5,-0.2 -1,-0.2 0.913 110.8 46.8 -62.6 -43.9 -7.5 24.5 13.6 280 135 B W H X S+ 0 0 8 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.828 104.9 59.4 -69.0 -32.3 -5.8 21.2 13.0 281 136 B A H X S+ 0 0 36 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.884 104.3 52.7 -63.0 -36.3 -5.3 21.8 9.3 282 137 B K H X S+ 0 0 77 -4,-1.5 4,-1.0 2,-0.2 -1,-0.2 0.849 107.3 50.5 -67.3 -35.0 -3.2 24.9 10.4 283 138 B L H >X S+ 0 0 4 -4,-1.2 4,-1.2 1,-0.2 3,-0.7 0.928 110.9 49.1 -67.5 -43.7 -1.1 22.7 12.7 284 139 B V H 3X S+ 0 0 11 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.863 104.2 61.0 -62.1 -34.6 -0.5 20.3 9.9 285 140 B A H 3X S+ 0 0 39 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.816 98.0 57.8 -63.2 -30.4 0.4 23.3 7.7 286 141 B V H << S+ 0 0 0 -4,-1.0 4,-0.4 -3,-0.7 -1,-0.2 0.922 110.0 42.9 -66.2 -42.4 3.3 24.1 10.1 287 142 B V H >X S+ 0 0 2 -4,-1.2 3,-1.5 1,-0.2 4,-0.6 0.880 109.8 57.4 -69.8 -37.6 4.8 20.6 9.5 288 143 B Q H >< S+ 0 0 50 -4,-2.5 3,-0.9 1,-0.3 -1,-0.2 0.837 97.9 62.2 -61.6 -31.7 4.1 20.9 5.8 289 144 B A T 3< S+ 0 0 31 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.685 103.6 50.0 -67.0 -18.0 6.2 24.0 5.7 290 145 B A T <4 0 0 21 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.555 360.0 360.0 -96.6 -12.1 9.2 21.9 6.9 291 146 B L << 0 0 67 -3,-0.9 -39,-0.1 -4,-0.6 -47,-0.1 -0.269 360.0 360.0 -88.9 360.0 8.8 19.2 4.2