==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXYGEN STORAGE, OXYGEN TRANSPORT 03-NOV-11 3UHQ . COMPND 2 MOLECULE: GLOBIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SCAPHARCA INAEQUIVALVIS; . AUTHOR Z.REN,V.SRAJER,J.E.KNAPP,W.E.ROYER JR. . 290 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13794.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 86.9 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 . 67 23.1 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 3 0 3 0 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 2 A S > 0 0 87 0, 0.0 4,-2.3 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 157.3 13.9 -11.5 24.1 2 3 A V H > + 0 0 8 141,-0.4 4,-2.0 1,-0.2 5,-0.2 0.850 360.0 56.9 -60.9 -32.7 11.9 -8.3 24.4 3 4 A Y H > S+ 0 0 134 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.879 109.8 43.7 -67.1 -36.6 8.9 -10.4 25.6 4 5 A D H 4 S+ 0 0 104 -3,-0.4 4,-0.3 2,-0.2 -2,-0.2 0.859 112.4 52.8 -75.5 -35.6 10.9 -11.8 28.5 5 6 A A H >< S+ 0 0 18 -4,-2.3 3,-1.3 1,-0.2 -2,-0.2 0.852 103.9 56.6 -67.9 -35.4 12.5 -8.5 29.4 6 7 A A H >< S+ 0 0 10 -4,-2.0 3,-1.4 1,-0.3 -1,-0.2 0.807 99.0 60.8 -66.1 -29.8 9.0 -6.8 29.6 7 8 A A T 3< S+ 0 0 74 -4,-0.8 -1,-0.3 1,-0.3 -2,-0.2 0.600 89.8 72.1 -73.2 -9.9 8.0 -9.4 32.2 8 9 A Q T < S+ 0 0 102 -3,-1.3 2,-1.8 -4,-0.3 -1,-0.3 0.554 70.1 96.9 -81.2 -8.3 10.8 -8.1 34.4 9 10 A L < - 0 0 13 -3,-1.4 -1,-0.1 -4,-0.2 -3,-0.0 -0.605 65.3-172.8 -83.9 81.9 8.8 -4.9 35.0 10 11 A T > - 0 0 73 -2,-1.8 4,-2.4 1,-0.1 5,-0.2 -0.101 38.9 -92.0 -69.6 171.4 7.3 -6.0 38.4 11 12 A A H > S+ 0 0 77 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.908 125.6 44.2 -52.1 -51.2 4.7 -4.1 40.3 12 13 A D H > S+ 0 0 122 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.854 110.9 54.4 -66.8 -34.7 7.2 -2.2 42.4 13 14 A V H > S+ 0 0 19 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.938 109.7 47.4 -63.9 -45.4 9.4 -1.4 39.5 14 15 A K H X S+ 0 0 58 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.906 111.3 51.7 -61.7 -41.3 6.4 0.1 37.6 15 16 A K H X S+ 0 0 107 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.913 110.2 47.5 -62.9 -43.3 5.4 2.1 40.7 16 17 A D H X S+ 0 0 19 -4,-2.4 4,-1.9 1,-0.2 5,-0.2 0.842 109.9 53.8 -68.0 -32.0 8.9 3.6 41.1 17 18 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.933 112.2 44.6 -66.4 -44.2 9.0 4.4 37.4 18 19 A R H X S+ 0 0 79 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.933 112.5 49.7 -65.1 -48.7 5.8 6.3 37.7 19 20 A D H X S+ 0 0 59 -4,-2.6 4,-0.6 1,-0.2 -1,-0.2 0.879 116.5 41.9 -59.3 -40.7 6.6 8.2 40.9 20 21 A S H >X S+ 0 0 0 -4,-1.9 4,-2.7 -5,-0.2 3,-0.7 0.871 111.6 54.9 -75.4 -37.4 10.0 9.3 39.5 21 22 A W H 3X S+ 0 0 15 -4,-2.3 4,-2.9 1,-0.2 5,-0.2 0.850 95.6 67.5 -64.6 -32.5 8.6 10.2 36.1 22 23 A K H 3< S+ 0 0 169 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.872 114.4 30.1 -55.1 -35.2 6.0 12.4 37.7 23 24 A V H X< S+ 0 0 55 -3,-0.7 3,-1.5 -4,-0.6 4,-0.4 0.932 123.4 45.4 -87.4 -56.0 8.9 14.7 38.7 24 25 A I H >< S+ 0 0 11 -4,-2.7 3,-1.1 1,-0.3 7,-0.2 0.870 112.4 51.7 -56.2 -43.0 11.3 14.1 35.9 25 26 A G G >< S+ 0 0 5 -4,-2.9 3,-0.5 -5,-0.2 -1,-0.3 0.510 89.6 81.1 -76.0 -2.9 8.7 14.4 33.1 26 27 A S G < S+ 0 0 94 -3,-1.5 -1,-0.2 1,-0.3 2,-0.2 0.725 102.0 33.9 -74.3 -22.5 7.5 17.7 34.5 27 28 A D G <> + 0 0 75 -3,-1.1 4,-2.5 -4,-0.4 5,-0.4 -0.649 69.1 165.5-132.8 75.2 10.3 19.5 32.8 28 29 A K H <> S+ 0 0 35 -3,-0.5 4,-1.8 -2,-0.2 5,-0.2 0.872 76.3 49.2 -60.0 -40.3 11.0 17.7 29.5 29 30 A K H > S+ 0 0 64 2,-0.2 4,-2.1 3,-0.2 5,-0.2 0.957 116.7 39.3 -66.3 -51.5 13.1 20.4 28.0 30 31 A G H > S+ 0 0 21 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.949 122.5 40.0 -64.5 -50.5 15.4 21.0 30.9 31 32 A N H X S+ 0 0 9 -4,-2.5 4,-2.1 -7,-0.2 -1,-0.2 0.822 114.4 54.3 -69.9 -31.6 15.8 17.3 31.9 32 33 A G H X S+ 0 0 0 -4,-1.8 4,-1.9 -5,-0.4 -1,-0.2 0.940 111.5 43.5 -67.8 -45.6 16.0 16.1 28.4 33 34 A V H X S+ 0 0 11 -4,-2.1 4,-2.7 -5,-0.2 5,-0.3 0.902 111.8 54.5 -66.4 -39.2 18.8 18.5 27.5 34 35 A A H X S+ 0 0 36 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.915 107.7 50.9 -60.1 -42.4 20.6 17.7 30.8 35 36 A A H X S+ 0 0 8 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.907 113.1 44.6 -61.8 -43.6 20.5 14.0 29.9 36 37 A M H X S+ 0 0 3 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.893 111.8 50.2 -69.8 -42.4 22.0 14.6 26.5 37 38 A T H X S+ 0 0 51 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.856 112.2 49.6 -63.7 -34.6 24.7 16.9 27.6 38 39 A T H X S+ 0 0 30 -4,-1.8 4,-3.0 -5,-0.3 5,-0.3 0.891 108.4 53.2 -71.9 -39.2 25.7 14.4 30.3 39 40 A L H X S+ 0 0 13 -4,-1.8 4,-2.1 1,-0.2 7,-0.2 0.943 111.9 44.9 -59.9 -47.5 25.7 11.6 27.7 40 41 A F H < S+ 0 0 3 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.758 115.3 48.8 -69.4 -25.0 28.1 13.6 25.5 41 42 A A H < S+ 0 0 64 -4,-1.4 3,-0.4 -5,-0.2 -2,-0.2 0.917 119.2 34.8 -80.6 -46.1 30.3 14.6 28.5 42 43 A D H < S+ 0 0 75 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.732 132.1 30.7 -80.9 -23.9 30.7 11.1 30.0 43 44 A N >< + 0 0 36 -4,-2.1 3,-2.4 -5,-0.3 4,-0.3 -0.547 62.9 168.4-136.7 71.0 30.7 9.3 26.7 44 45 A Q G > S+ 0 0 124 -3,-0.4 3,-1.4 1,-0.3 4,-0.3 0.718 71.5 75.2 -53.9 -24.9 32.3 11.6 24.0 45 46 A E G 3 S+ 0 0 105 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.693 87.5 61.3 -64.4 -17.9 32.5 8.6 21.7 46 47 A T G X S+ 0 0 5 -3,-2.4 3,-1.5 -7,-0.2 4,-0.5 0.639 79.1 84.2 -83.6 -14.9 28.7 8.8 21.1 47 48 A I G X S+ 0 0 49 -3,-1.4 3,-1.5 -4,-0.3 -1,-0.2 0.815 77.8 69.8 -57.1 -31.4 28.9 12.4 19.6 48 49 A G G > S+ 0 0 39 -3,-0.5 3,-1.0 -4,-0.3 -1,-0.3 0.824 91.4 58.4 -56.9 -33.4 29.7 10.8 16.2 49 50 A Y G < S+ 0 0 108 -3,-1.5 -1,-0.3 1,-0.3 3,-0.3 0.712 105.2 52.3 -69.3 -20.4 26.2 9.4 16.0 50 51 A F G X + 0 0 45 -3,-1.5 3,-1.2 -4,-0.5 4,-0.4 -0.136 62.8 131.1-110.5 37.8 24.8 13.0 16.3 51 52 A K G X + 0 0 166 -3,-1.0 3,-1.5 1,-0.3 -1,-0.2 0.834 68.8 63.5 -57.8 -34.4 26.7 14.8 13.6 52 53 A R G 3 S+ 0 0 106 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.804 92.4 65.6 -60.9 -29.8 23.5 16.3 12.2 53 54 A L G < S- 0 0 7 -3,-1.2 12,-0.3 1,-0.2 -1,-0.3 0.664 92.6-154.7 -68.6 -17.7 23.0 18.2 15.5 54 55 A G < + 0 0 47 -3,-1.5 2,-1.4 -4,-0.4 -1,-0.2 -0.531 61.2 14.3 81.7-145.2 26.1 20.3 15.0 55 56 A D > - 0 0 80 -2,-0.2 3,-1.5 1,-0.2 4,-0.1 -0.538 64.7-176.2 -72.8 93.6 28.0 21.9 17.9 56 57 A V G > S+ 0 0 18 -2,-1.4 3,-1.4 1,-0.3 -1,-0.2 0.673 72.0 74.5 -64.3 -19.1 26.5 19.9 20.8 57 58 A S G 3 S+ 0 0 100 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.634 78.4 74.7 -73.2 -12.1 28.5 21.9 23.4 58 59 A Q G X S- 0 0 103 -3,-1.5 3,-1.6 1,-0.2 -1,-0.3 0.634 79.7-176.7 -73.7 -14.1 26.1 24.9 22.9 59 60 A G G X + 0 0 11 -3,-1.4 3,-2.1 1,-0.3 7,-0.2 -0.270 63.4 9.6 57.8-129.3 23.5 23.0 24.9 60 61 A M G 3 S+ 0 0 84 1,-0.3 -1,-0.3 -3,-0.1 6,-0.1 0.764 125.3 63.3 -53.9 -30.8 20.1 24.7 25.2 61 62 A A G < S+ 0 0 75 -3,-1.6 2,-0.9 1,-0.1 -1,-0.3 0.600 82.2 88.8 -73.3 -12.1 21.2 27.3 22.6 62 63 A N <> - 0 0 11 -3,-2.1 4,-2.5 1,-0.2 5,-0.2 -0.797 66.4-159.9 -89.8 106.2 21.5 24.7 19.9 63 64 A D H > S+ 0 0 79 -2,-0.9 4,-2.7 1,-0.2 -1,-0.2 0.861 88.8 50.6 -53.9 -42.2 18.0 24.5 18.4 64 65 A K H > S+ 0 0 107 -11,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.907 112.2 46.2 -65.6 -41.7 18.6 21.0 16.9 65 66 A L H > S+ 0 0 0 -12,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.888 113.2 50.7 -67.0 -38.2 19.8 19.6 20.1 66 67 A R H X S+ 0 0 17 -4,-2.5 4,-2.4 -7,-0.2 5,-0.3 0.928 110.2 49.4 -65.5 -43.7 16.9 21.2 22.0 67 68 A G H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.923 113.7 45.7 -60.5 -44.9 14.4 19.7 19.5 68 69 A H H X S+ 0 0 26 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.909 112.1 51.4 -64.0 -44.0 15.9 16.2 19.8 69 70 A S H X S+ 0 0 0 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.897 111.0 46.4 -62.5 -44.0 16.1 16.4 23.6 70 71 A I H X S+ 0 0 1 -4,-2.4 4,-0.8 1,-0.2 3,-0.3 0.940 114.0 49.6 -63.6 -45.6 12.4 17.5 24.0 71 72 A T H >X S+ 0 0 43 -4,-2.0 3,-1.0 -5,-0.3 4,-0.7 0.881 103.3 59.6 -61.8 -39.9 11.4 14.7 21.5 72 73 A L H >X S+ 0 0 45 -4,-2.6 4,-1.4 1,-0.3 3,-1.3 0.901 100.5 57.2 -56.2 -40.5 13.4 12.1 23.4 73 74 A M H 3X S+ 0 0 5 -4,-1.4 4,-1.9 -3,-0.3 -1,-0.3 0.760 98.9 58.7 -64.8 -25.5 11.3 12.7 26.5 74 75 A Y H < S+ 0 0 6 -4,-2.5 3,-0.8 1,-0.2 4,-0.3 0.917 111.6 49.8 -55.1 -48.4 6.8 3.9 27.5 80 81 A I H >< S+ 0 0 5 -4,-2.6 3,-1.5 1,-0.3 -1,-0.2 0.906 108.1 53.9 -58.6 -42.9 5.5 5.0 30.9 81 82 A D H 3< S+ 0 0 62 -4,-2.5 3,-0.4 1,-0.3 -1,-0.3 0.721 107.1 52.7 -65.5 -21.4 2.0 5.3 29.6 82 83 A Q T X< S+ 0 0 20 -4,-1.2 3,-1.1 -3,-0.8 7,-0.5 0.369 75.6 102.4 -96.2 5.1 2.1 1.7 28.3 83 84 A L T < S+ 0 0 5 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.1 0.789 74.5 61.2 -59.3 -28.3 3.2 0.1 31.6 84 85 A D T 3 S+ 0 0 126 -3,-0.4 -1,-0.2 -4,-0.2 -2,-0.1 0.793 107.1 45.5 -69.1 -29.0 -0.3 -1.1 32.3 85 86 A N X> - 0 0 56 -3,-1.1 4,-2.5 1,-0.1 3,-0.7 -0.891 62.8-167.8-123.3 103.7 -0.4 -3.3 29.1 86 87 A P H 3> S+ 0 0 75 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.826 90.6 58.1 -55.1 -35.6 2.6 -5.4 28.3 87 88 A D H 3> S+ 0 0 114 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.878 111.3 41.2 -64.7 -36.9 1.3 -6.1 24.8 88 89 A D H <> S+ 0 0 8 -3,-0.7 4,-2.1 2,-0.2 5,-0.2 0.871 111.9 54.8 -77.9 -37.8 1.2 -2.4 24.1 89 90 A L H X S+ 0 0 5 -4,-2.5 4,-2.2 -7,-0.5 -2,-0.2 0.944 110.2 48.0 -59.2 -46.7 4.6 -1.7 25.8 90 91 A V H X S+ 0 0 10 -4,-2.5 4,-2.6 1,-0.2 5,-0.3 0.938 110.8 48.2 -61.2 -49.0 6.2 -4.3 23.6 91 92 A C H X S+ 0 0 7 -4,-1.7 4,-1.5 1,-0.2 -1,-0.2 0.843 113.7 48.5 -64.0 -30.0 4.8 -3.1 20.3 92 93 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.858 111.2 50.3 -76.1 -34.2 5.8 0.5 21.1 93 94 A V H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.929 111.2 47.1 -69.4 -43.8 9.3 -0.6 22.1 94 95 A E H X S+ 0 0 68 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.882 111.9 51.6 -65.6 -35.1 9.8 -2.6 18.9 95 96 A K H X S+ 0 0 46 -4,-1.5 4,-0.5 -5,-0.3 3,-0.5 0.928 110.6 48.6 -64.0 -44.6 8.5 0.4 16.9 96 97 A F H X S+ 0 0 48 -4,-2.1 4,-0.7 1,-0.2 3,-0.3 0.841 106.6 58.0 -63.3 -35.7 10.9 2.7 18.7 97 98 A A H X S+ 0 0 1 -4,-2.1 4,-2.7 1,-0.2 3,-0.3 0.788 85.1 80.7 -68.1 -30.0 13.8 0.3 18.0 98 99 A V H X S+ 0 0 33 -4,-1.2 4,-2.1 -3,-0.5 -1,-0.2 0.891 97.2 39.1 -43.9 -58.0 13.5 0.3 14.2 99 100 A N H X S+ 0 0 53 -4,-0.5 4,-1.3 -3,-0.3 -1,-0.2 0.802 115.3 53.0 -67.4 -29.5 15.3 3.6 13.6 100 101 A H H <>S+ 0 0 42 -4,-0.7 5,-2.7 -3,-0.3 -1,-0.2 0.853 108.8 50.0 -74.3 -32.0 17.9 2.9 16.2 101 102 A I H ><5S+ 0 0 82 -4,-2.7 3,-1.9 3,-0.2 -2,-0.2 0.912 107.4 54.3 -69.3 -41.5 18.6 -0.5 14.6 102 103 A T H 3<5S+ 0 0 109 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.843 106.9 51.4 -60.1 -33.7 19.0 1.3 11.2 103 104 A R T 3<5S- 0 0 108 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.419 116.9-119.0 -82.7 0.4 21.6 3.6 12.8 104 105 A K T < 5 + 0 0 166 -3,-1.9 2,-0.7 1,-0.2 -3,-0.2 0.838 52.3 165.9 64.2 36.3 23.4 0.5 14.1 105 106 A I < - 0 0 20 -5,-2.7 -1,-0.2 -6,-0.1 -2,-0.1 -0.760 24.5-149.1 -84.6 115.6 23.0 1.4 17.7 106 107 A S > - 0 0 51 -2,-0.7 4,-2.6 -3,-0.1 5,-0.2 -0.272 25.4-106.8 -80.3 170.0 23.8 -1.7 19.7 107 108 A A H > S+ 0 0 36 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.904 122.8 51.2 -61.9 -40.7 22.3 -2.8 23.1 108 109 A A H 4 S+ 0 0 79 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.892 111.0 47.1 -63.7 -41.6 25.7 -1.9 24.7 109 110 A E H >4 S+ 0 0 37 1,-0.2 3,-1.6 2,-0.2 -2,-0.2 0.924 111.3 50.6 -66.3 -46.4 25.7 1.6 23.1 110 111 A F H >< S+ 0 0 37 -4,-2.6 3,-2.0 1,-0.3 -2,-0.2 0.879 100.0 66.0 -59.8 -38.4 22.1 2.3 24.0 111 112 A G G >< S+ 0 0 15 -4,-2.1 3,-1.6 1,-0.3 4,-0.4 0.628 79.1 81.5 -60.6 -13.1 22.9 1.3 27.6 112 113 A K G < S+ 0 0 53 -3,-1.6 3,-0.4 -4,-0.3 -1,-0.3 0.639 77.8 71.4 -68.7 -10.6 25.2 4.3 27.9 113 114 A I G <> S+ 0 0 30 -3,-2.0 4,-2.2 1,-0.2 -1,-0.3 0.700 78.3 78.4 -76.9 -19.2 22.1 6.3 28.6 114 115 A N H <> S+ 0 0 49 -3,-1.6 4,-2.6 1,-0.2 -1,-0.2 0.893 90.3 52.3 -56.0 -44.2 21.8 4.7 32.0 115 116 A G H > S+ 0 0 34 -3,-0.4 4,-2.2 -4,-0.4 -1,-0.2 0.963 109.6 47.5 -57.9 -55.3 24.5 6.9 33.5 116 117 A P H > S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.880 113.3 49.0 -54.0 -42.2 22.8 10.2 32.3 117 118 A I H X S+ 0 0 24 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.930 108.6 52.5 -65.8 -44.6 19.4 9.1 33.6 118 119 A K H X S+ 0 0 97 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-4,-2.4 4,-2.4 1,-0.3 3,-0.2 0.862 103.2 61.8 -61.5 -33.7 16.0 0.6 29.3 139 140 A A H 3X S+ 0 0 37 -4,-1.8 4,-1.8 1,-0.2 -1,-0.3 0.792 96.3 58.5 -63.2 -29.4 16.8 -3.2 29.3 140 141 A V H X S+ 0 0 1 -4,-1.2 3,-1.4 -3,-0.2 4,-0.6 0.902 109.2 56.8 -69.0 -40.6 14.6 -1.6 24.7 142 143 A Q H >< S+ 0 0 52 -4,-2.4 3,-1.0 1,-0.3 -1,-0.2 0.862 101.1 58.0 -58.6 -35.1 18.1 -3.2 24.7 143 144 A A H 3< S+ 0 0 41 -4,-1.8 -141,-0.4 1,-0.2 -1,-0.3 0.720 104.6 51.9 -68.0 -20.7 16.4 -6.6 24.2 144 145 A A H << 0 0 21 -3,-1.4 -1,-0.2 -4,-0.5 -2,-0.2 0.548 360.0 360.0 -92.6 -9.1 14.9 -5.2 21.0 145 146 A L << 0 0 64 -3,-1.0 -39,-0.1 -4,-0.6 -47,-0.1 -0.414 360.0 360.0 -90.2 360.0 18.1 -3.9 19.5 146 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 147 2 B S > 0 0 102 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -60.4 9.2 29.5 6.7 148 3 B V H > + 0 0 9 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.867 360.0 54.0 -70.0 -35.4 8.2 27.2 9.5 149 4 B Y H > S+ 0 0 108 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.892 107.3 50.7 -64.1 -40.0 8.1 30.3 11.8 150 5 B D H 4 S+ 0 0 117 1,-0.2 4,-0.3 2,-0.2 3,-0.3 0.885 110.2 48.5 -66.8 -38.5 5.8 32.0 9.4 151 6 B A H >< S+ 0 0 19 -4,-1.8 3,-1.7 1,-0.2 -1,-0.2 0.888 106.9 57.0 -67.7 -38.1 3.4 29.0 9.3 152 7 B A H >< S+ 0 0 10 -4,-2.2 3,-1.7 1,-0.3 -1,-0.2 0.778 94.2 68.4 -62.7 -25.9 3.5 28.9 13.1 153 8 B A T 3< S+ 0 0 71 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.684 86.9 67.1 -67.3 -17.2 2.3 32.5 13.1 154 9 B Q T < S+ 0 0 114 -3,-1.7 2,-1.7 -4,-0.3 -1,-0.3 0.588 76.3 93.6 -77.9 -10.2 -1.0 31.3 11.7 155 10 B L < - 0 0 15 -3,-1.7 -1,-0.2 -4,-0.2 -3,-0.0 -0.615 66.4-177.8 -87.2 81.2 -1.5 29.6 15.1 156 11 B T > - 0 0 73 -2,-1.7 4,-2.7 1,-0.1 5,-0.3 -0.154 42.9 -93.1 -74.0 171.9 -3.5 32.4 16.7 157 12 B A H > S+ 0 0 74 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.894 127.2 45.4 -54.0 -45.7 -4.8 32.5 20.3 158 13 B D H > S+ 0 0 118 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.857 111.5 52.6 -69.2 -34.9 -8.2 31.1 19.3 159 14 B V H > S+ 0 0 17 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.937 109.9 47.7 -65.4 -45.9 -6.6 28.4 17.1 160 15 B K H X S+ 0 0 44 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.864 110.2 54.3 -63.0 -35.5 -4.4 27.2 19.9 161 16 B K H X S+ 0 0 107 -4,-1.7 4,-2.5 -5,-0.3 -1,-0.2 0.922 109.5 45.6 -64.8 -44.9 -7.4 27.2 22.2 162 17 B D H X S+ 0 0 16 -4,-2.1 4,-2.0 2,-0.2 5,-0.2 0.846 112.1 52.6 -68.1 -32.8 -9.4 24.9 19.9 163 18 B L H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.947 112.5 44.3 -66.4 -48.3 -6.4 22.6 19.5 164 19 B R H X S+ 0 0 73 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.908 114.1 48.9 -63.1 -45.5 -5.9 22.3 23.2 165 20 B D H X S+ 0 0 45 -4,-2.5 4,-0.6 1,-0.2 -1,-0.2 0.907 115.5 43.2 -63.4 -42.7 -9.6 21.7 24.0 166 21 B S H >X S+ 0 0 0 -4,-2.0 4,-2.8 1,-0.2 3,-0.7 0.858 111.3 54.5 -72.6 -33.5 -10.0 19.1 21.3 167 22 B W H 3X S+ 0 0 13 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.833 94.8 68.9 -67.9 -30.7 -6.7 17.4 22.2 168 23 B K H 3< S+ 0 0 159 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.852 114.7 28.5 -55.3 -32.8 -7.9 17.0 25.8 169 24 B V H X< S+ 0 0 58 -3,-0.7 3,-1.6 -4,-0.6 4,-0.3 0.905 123.9 45.3 -92.7 -54.8 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A H X S+ 0 0 34 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.916 109.0 48.4 -60.4 -42.5 -8.7 5.2 13.8 181 36 B A H X S+ 0 0 9 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.935 113.9 45.7 -63.6 -46.8 -6.7 7.9 12.1 182 37 B M H X S+ 0 0 2 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.918 113.1 47.7 -65.2 -45.2 -4.4 5.4 10.4 183 38 B T H X S+ 0 0 50 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.834 112.5 51.2 -66.5 -29.3 -7.1 3.0 9.2 184 39 B T H X S+ 0 0 31 -4,-1.7 4,-2.8 -5,-0.3 5,-0.3 0.892 107.6 52.6 -72.5 -39.4 -9.0 6.0 7.9 185 40 B L H X S+ 0 0 14 -4,-2.2 4,-2.3 1,-0.2 7,-0.3 0.940 111.5 46.3 -59.6 -46.7 -6.0 7.2 6.0 186 41 B F H < S+ 0 0 14 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.816 114.4 48.1 -66.7 -31.3 -5.6 3.8 4.4 187 42 B A H < S+ 0 0 77 -4,-1.5 3,-0.4 -5,-0.2 -2,-0.2 0.898 118.9 36.7 -76.6 -42.5 -9.3 3.6 3.5 188 43 B D H < S+ 0 0 78 -4,-2.8 -2,-0.2 1,-0.3 2,-0.2 0.745 132.8 26.2 -82.9 -26.2 -9.6 7.0 2.0 189 44 B N >< + 0 0 43 -4,-2.3 3,-2.2 -5,-0.3 4,-0.3 -0.636 66.6 175.3-137.2 76.0 -6.2 7.1 0.3 190 45 B Q G > S+ 0 0 152 -3,-0.4 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81.8-135.4 2.6 -5.9 7.1 201 56 B D > + 0 0 85 -2,-0.3 3,-1.8 1,-0.2 4,-0.2 -0.518 63.0 175.4 -77.1 84.5 -1.1 -6.7 6.9 202 57 B V G > + 0 0 21 -2,-1.8 3,-1.4 1,-0.3 -1,-0.2 0.606 68.6 78.3 -66.0 -11.2 -2.6 -3.3 7.7 203 58 B S G 3 S+ 0 0 99 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.701 80.6 70.1 -70.9 -16.8 -6.1 -4.7 7.1 204 59 B Q G X S- 0 0 106 -3,-1.8 3,-1.5 1,-0.2 -1,-0.3 0.639 82.5-177.2 -73.5 -14.3 -5.9 -6.3 10.6 205 60 B G G X + 0 0 11 -3,-1.4 3,-2.2 1,-0.3 7,-0.3 -0.256 63.7 8.0 56.6-132.2 -6.1 -2.8 12.1 206 61 B M G 3 S+ 0 0 77 1,-0.3 -1,-0.3 5,-0.1 6,-0.2 0.801 127.2 62.1 -49.4 -36.3 -5.8 -2.7 15.9 207 62 B A G < S+ 0 0 74 -3,-1.5 2,-0.8 4,-0.1 -1,-0.3 0.670 81.1 92.0 -68.2 -19.1 -4.9 -6.4 16.0 208 63 B N <> - 0 0 12 -3,-2.2 4,-2.8 1,-0.2 5,-0.2 -0.708 67.8-155.9 -80.4 110.0 -1.8 -5.8 14.0 209 64 B D H > S+ 0 0 84 -2,-0.8 4,-2.6 1,-0.2 -1,-0.2 0.869 90.6 49.0 -55.9 -42.2 0.9 -5.2 16.6 210 65 B K H > S+ 0 0 100 -11,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.907 113.6 46.0 -66.3 -41.8 3.2 -3.2 14.3 211 66 B L H > S+ 0 0 0 -12,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.907 113.6 49.7 -66.8 -40.4 0.4 -0.9 13.1 212 67 B R H X S+ 0 0 18 -4,-2.8 4,-2.5 -7,-0.3 5,-0.3 0.925 110.5 50.6 -64.2 -42.9 -0.8 -0.5 16.7 213 68 B G H X S+ 0 0 0 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.915 113.2 44.9 -60.6 -44.1 2.7 0.4 17.8 214 69 B H H X S+ 0 0 29 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.912 112.1 52.5 -65.8 -43.4 3.1 3.0 15.0 215 70 B S H X S+ 0 0 0 -4,-2.7 4,-1.3 2,-0.2 -2,-0.2 0.902 110.5 45.9 -60.7 -44.9 -0.4 4.4 15.7 216 71 B I H X S+ 0 0 1 -4,-2.5 4,-0.6 1,-0.2 3,-0.4 0.934 113.6 50.1 -63.5 -45.6 0.2 5.0 19.4 217 72 B T H >X S+ 0 0 43 -4,-1.9 3,-1.1 -5,-0.3 4,-0.7 0.869 102.7 60.3 -61.3 -38.8 3.6 6.5 18.7 218 73 B L H >X S+ 0 0 45 -4,-2.4 4,-1.2 1,-0.3 3,-1.2 0.896 99.8 57.7 -56.6 -40.1 2.2 8.9 16.1 219 74 B M H 3X S+ 0 0 5 -4,-1.3 4,-1.6 -3,-0.4 -1,-0.3 0.717 98.0 59.5 -65.9 -22.5 -0.0 10.4 18.9 220 75 B Y H < S+ 0 0 5 -4,-2.3 3,-0.5 1,-0.2 4,-0.3 0.914 111.8 49.5 -56.3 -48.5 3.4 19.7 19.3 226 81 B I H >< S+ 0 0 11 -4,-2.7 3,-1.1 1,-0.2 -1,-0.2 0.882 108.1 54.1 -60.2 -40.4 0.4 20.6 21.5 227 82 B D H 3< S+ 0 0 76 -4,-2.2 3,-0.3 1,-0.2 -1,-0.2 0.769 109.2 48.9 -66.3 -25.8 2.6 21.0 24.5 228 83 B Q T X< S+ 0 0 23 -4,-1.3 3,-1.9 -3,-0.5 7,-0.5 0.376 76.6 107.4 -96.0 5.4 4.9 23.4 22.7 229 84 B L T < S+ 0 0 5 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.1 0.801 74.8 55.8 -53.9 -34.2 2.2 25.7 21.3 230 85 B D T 3 S+ 0 0 114 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.474 105.3 54.2 -81.8 -0.1 2.9 28.6 23.7 231 86 B N X> - 0 0 57 -3,-1.9 4,-2.5 1,-0.1 3,-1.0 -0.792 62.9-169.6-135.7 93.0 6.6 28.9 22.7 232 87 B P H 3> S+ 0 0 68 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.803 88.0 58.5 -48.9 -36.3 7.2 29.3 19.0 233 88 B D H 3> S+ 0 0 82 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.890 111.7 39.8 -65.0 -38.5 10.9 28.7 19.4 234 89 B D H <> S+ 0 0 8 -3,-1.0 4,-2.1 -6,-0.2 5,-0.2 0.883 113.9 53.5 -77.5 -38.7 10.3 25.3 20.9 235 90 B L H X S+ 0 0 3 -4,-2.5 4,-2.3 -7,-0.5 5,-0.2 0.947 109.9 48.9 -59.7 -47.9 7.5 24.4 18.5 236 91 B V H X S+ 0 0 3 -4,-2.5 4,-2.5 1,-0.2 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107.8 50.7 -73.9 -29.9 9.8 12.2 6.9 247 102 B I H ><5S+ 0 0 82 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.909 108.3 53.0 -70.4 -41.0 12.0 14.1 4.4 248 103 B T H 3<5S+ 0 0 105 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.811 104.9 55.4 -62.5 -30.6 14.3 11.1 4.2 249 104 B R T 3<5S- 0 0 92 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.465 115.7-118.7 -81.3 -2.0 11.2 9.0 3.3 250 105 B K T < 5 + 0 0 173 -3,-1.7 2,-0.7 1,-0.2 -3,-0.2 0.890 55.6 160.5 65.7 41.7 10.5 11.3 0.5 251 106 B I < - 0 0 23 -5,-2.1 -1,-0.2 4,-0.0 -2,-0.1 -0.866 27.5-148.8 -97.5 112.8 7.1 12.4 1.8 252 107 B S > - 0 0 57 -2,-0.7 4,-2.7 39,-0.1 5,-0.2 -0.232 25.8-107.7 -76.2 168.7 6.1 15.7 0.2 253 108 B A H > S+ 0 0 32 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.860 122.1 52.1 -64.1 -35.3 4.0 18.4 1.9 254 109 B A H 4 S+ 0 0 78 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.904 110.9 46.3 -67.8 -41.5 1.1 17.4 -0.4 255 110 B E H >4 S+ 0 0 41 1,-0.2 3,-1.7 2,-0.2 -2,-0.2 0.929 111.5 51.3 -66.2 -45.5 1.4 13.7 0.5 256 111 B F H >< S+ 0 0 33 -4,-2.7 3,-1.9 1,-0.3 -1,-0.2 0.859 99.3 67.1 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111.8 56.7 -73.7 -36.2 -11.8 22.3 15.1 277 132 B A H X S+ 0 0 15 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.901 106.8 50.5 -62.2 -40.1 -10.9 20.6 11.9 278 133 B N H X S+ 0 0 99 -4,-2.8 4,-1.5 2,-0.2 -1,-0.2 0.872 107.5 53.6 -65.5 -37.7 -9.7 23.9 10.5 279 134 B A H X S+ 0 0 4 -4,-1.3 4,-1.3 -5,-0.2 3,-0.3 0.940 110.3 46.7 -62.1 -47.2 -7.5 24.5 13.6 280 135 B W H X S+ 0 0 6 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.847 105.9 58.3 -65.2 -34.0 -5.9 21.1 13.1 281 136 B A H X S+ 0 0 33 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.872 104.7 53.0 -63.1 -34.7 -5.3 21.7 9.4 282 137 B K H X S+ 0 0 84 -4,-1.5 4,-1.0 -3,-0.3 -1,-0.2 0.852 108.0 49.2 -68.6 -34.5 -3.3 24.8 10.5 283 138 B L H >X S+ 0 0 3 -4,-1.3 4,-1.2 2,-0.2 3,-0.8 0.935 111.0 49.7 -69.0 -44.7 -1.1 22.8 12.8 284 139 B V H 3X S+ 0 0 10 -4,-2.6 4,-2.5 1,-0.3 3,-0.3 0.871 104.1 61.1 -59.9 -35.4 -0.5 20.3 10.0 285 140 B A H 3X S+ 0 0 38 -4,-1.9 4,-1.7 1,-0.2 -1,-0.3 0.813 97.4 57.8 -62.1 -30.9 0.4 23.2 7.8 286 141 B V H << S+ 0 0 0 -4,-1.0 4,-0.5 -3,-0.8 -1,-0.2 0.903 109.4 44.4 -66.5 -39.6 3.2 24.1 10.1 287 142 B V H >X S+ 0 0 3 -4,-1.2 3,-1.5 -3,-0.3 4,-0.6 0.902 108.9 57.0 -70.0 -40.0 4.7 20.6 9.5 288 143 B Q H >< S+ 0 0 51 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.844 98.8 61.2 -59.1 -33.9 4.0 20.9 5.8 289 144 B A T 3< S+ 0 0 31 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.728 103.1 51.3 -65.7 -22.0 6.2 24.1 5.8 290 145 B A T <4 0 0 20 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.555 360.0 360.0 -92.1 -9.0 9.1 22.0 7.0 291 146 B L << 0 0 66 -3,-1.1 -39,-0.1 -4,-0.6 -47,-0.1 -0.436 360.0 360.0 -91.5 360.0 8.8 19.3 4.3