==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXYGEN BINDING 04-FEB-09 3G4W . COMPND 2 MOLECULE: GLOBIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SCAPHARCA INAEQUIVALVIS; . AUTHOR J.E.KNAPP,R.PAHL,J.COHEN,J.C.NICHOLS,K.SCHULTEN,Q.H.GIBSON, . 290 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13760.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 248 85.5 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 . 68 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 166 57.2 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 1 1 0 0 1 1 0 0 0 2 3 3 0 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 92 0, 0.0 4,-2.1 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 113.9 38.3 -21.8 23.6 2 3 A V H > + 0 0 11 141,-0.3 4,-2.4 1,-0.2 5,-0.1 0.819 360.0 57.7 -62.0 -29.2 36.6 -18.4 24.0 3 4 A Y H > S+ 0 0 124 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.881 106.6 45.4 -69.4 -39.3 33.6 -20.4 25.5 4 5 A D H 4 S+ 0 0 115 -3,-0.3 4,-0.5 2,-0.2 -2,-0.2 0.877 113.5 51.4 -71.1 -35.3 35.7 -22.0 28.2 5 6 A A H >< S+ 0 0 18 -4,-2.1 3,-1.3 1,-0.2 -2,-0.2 0.910 107.3 52.0 -65.9 -42.4 37.3 -18.6 28.9 6 7 A A H >< S+ 0 0 11 -4,-2.4 3,-1.4 1,-0.3 -1,-0.2 0.801 101.1 63.0 -63.5 -28.9 33.8 -17.0 29.2 7 8 A A T 3< S+ 0 0 68 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.694 89.3 69.7 -69.3 -18.9 32.9 -19.7 31.7 8 9 A Q T < S+ 0 0 111 -3,-1.3 2,-1.8 -4,-0.5 -1,-0.3 0.585 72.2 96.2 -75.2 -10.5 35.5 -18.3 34.0 9 10 A L < + 0 0 15 -3,-1.4 -1,-0.1 -4,-0.2 -3,-0.0 -0.577 62.8 178.9 -83.5 81.2 33.4 -15.2 34.6 10 11 A T > - 0 0 71 -2,-1.8 4,-2.8 1,-0.1 5,-0.2 -0.133 45.2 -90.2 -75.4 175.0 31.8 -16.3 37.8 11 12 A A H > S+ 0 0 73 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.880 126.8 47.7 -54.1 -44.4 29.3 -14.4 39.9 12 13 A D H > S+ 0 0 125 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.885 112.5 48.5 -67.0 -40.4 32.1 -12.8 42.0 13 14 A V H > S+ 0 0 16 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.917 110.7 50.4 -66.5 -44.1 34.1 -11.8 39.0 14 15 A K H X S+ 0 0 57 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.883 109.9 52.1 -62.2 -36.4 31.2 -10.3 37.3 15 16 A K H X S+ 0 0 112 -4,-1.8 4,-2.8 -5,-0.2 5,-0.2 0.923 109.6 47.7 -65.8 -45.2 30.3 -8.3 40.4 16 17 A D H X S+ 0 0 32 -4,-2.0 4,-2.1 2,-0.2 5,-0.2 0.864 111.3 51.7 -64.0 -37.2 33.9 -6.9 40.7 17 18 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.937 113.7 44.0 -64.1 -46.1 33.8 -5.9 37.0 18 19 A R H X S+ 0 0 84 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.911 113.5 49.3 -65.6 -45.7 30.5 -4.1 37.4 19 20 A D H X S+ 0 0 56 -4,-2.8 4,-0.8 1,-0.2 -1,-0.2 0.905 115.6 43.1 -62.6 -42.7 31.4 -2.3 40.6 20 21 A S H X S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.2 3,-0.5 0.870 111.0 55.8 -72.0 -35.4 34.8 -1.1 39.2 21 22 A W H X S+ 0 0 15 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.826 95.4 65.6 -65.7 -32.7 33.2 -0.1 35.9 22 23 A K H < S+ 0 0 164 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.901 113.9 33.4 -55.6 -39.6 30.7 2.1 37.6 23 24 A V H >< S+ 0 0 62 -4,-0.8 3,-1.0 -3,-0.5 -2,-0.2 0.946 124.3 41.4 -80.7 -54.1 33.6 4.3 38.7 24 25 A I H >< S+ 0 0 14 -4,-2.7 3,-1.5 1,-0.2 7,-0.3 0.919 112.7 53.5 -62.0 -45.6 35.9 3.8 35.7 25 26 A G G >< S+ 0 0 6 -4,-2.9 3,-0.5 1,-0.3 -1,-0.2 0.567 89.9 79.0 -68.5 -6.8 33.2 4.1 33.0 26 27 A S G < S+ 0 0 96 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.585 103.3 34.1 -77.2 -10.4 32.0 7.4 34.5 27 28 A D G <> + 0 0 72 -3,-1.5 4,-2.5 -4,-0.2 5,-0.4 -0.595 68.7 163.6-142.9 75.6 34.9 9.2 32.7 28 29 A K H <> S+ 0 0 36 -3,-0.5 4,-1.9 1,-0.2 5,-0.3 0.881 76.1 49.7 -63.6 -41.1 35.5 7.4 29.5 29 30 A K H > S+ 0 0 63 2,-0.2 4,-2.0 3,-0.2 5,-0.2 0.958 116.5 40.2 -64.1 -51.7 37.5 10.2 27.9 30 31 A G H > S+ 0 0 21 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.945 122.5 38.4 -64.4 -50.9 39.9 10.7 30.9 31 32 A N H X S+ 0 0 11 -4,-2.5 4,-2.2 -7,-0.3 -1,-0.2 0.811 114.3 55.8 -72.6 -29.8 40.4 7.0 31.8 32 33 A G H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.4 -1,-0.2 0.919 111.4 42.4 -67.8 -43.7 40.5 5.9 28.2 33 34 A V H X S+ 0 0 9 -4,-2.0 4,-2.7 -5,-0.3 5,-0.2 0.864 113.0 54.4 -69.9 -35.1 43.3 8.3 27.3 34 35 A A H X S+ 0 0 32 -4,-1.8 4,-2.0 -5,-0.2 -2,-0.2 0.905 107.8 50.1 -63.7 -41.7 45.1 7.4 30.6 35 36 A L H X S+ 0 0 15 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.941 113.8 44.4 -61.7 -48.4 44.9 3.7 29.7 36 37 A M H X S+ 0 0 4 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.901 113.0 49.2 -64.6 -44.9 46.4 4.4 26.3 37 38 A T H X S+ 0 0 50 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.868 111.1 51.2 -64.2 -36.4 49.2 6.7 27.4 38 39 A T H X S+ 0 0 30 -4,-2.0 4,-2.7 -5,-0.2 5,-0.3 0.910 108.6 51.9 -66.6 -41.4 50.1 4.3 30.1 39 40 A L H X S+ 0 0 16 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.935 112.7 44.8 -58.8 -47.9 50.3 1.5 27.5 40 41 A F H < S+ 0 0 11 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.856 115.3 47.4 -66.3 -37.1 52.6 3.6 25.3 41 42 A A H < S+ 0 0 68 -4,-2.2 3,-0.4 -5,-0.2 -2,-0.2 0.910 120.2 36.5 -71.9 -42.7 54.8 4.7 28.2 42 43 A D H < S+ 0 0 70 -4,-2.7 -2,-0.2 1,-0.2 2,-0.2 0.743 129.1 32.6 -82.8 -26.1 55.2 1.2 29.7 43 44 A N >< + 0 0 33 -4,-2.3 3,-2.4 -5,-0.3 4,-0.4 -0.556 63.4 167.7-131.7 70.9 55.4 -0.7 26.4 44 45 A Q G > S+ 0 0 144 -3,-0.4 3,-1.3 1,-0.3 4,-0.4 0.742 71.3 72.7 -55.2 -25.9 57.1 1.6 23.8 45 46 A E G 3 S+ 0 0 107 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.581 91.7 58.7 -68.4 -6.8 57.4 -1.4 21.5 46 47 A T G X S+ 0 0 8 -3,-2.4 3,-1.4 -7,-0.2 4,-0.5 0.654 80.3 85.5 -94.4 -16.5 53.7 -1.2 20.9 47 48 A I G X S+ 0 0 60 -3,-1.3 3,-1.4 -4,-0.4 -1,-0.2 0.814 77.5 67.9 -53.6 -34.7 53.6 2.4 19.6 48 49 A G G > S+ 0 0 58 -4,-0.4 3,-1.1 1,-0.3 -1,-0.3 0.842 91.5 60.7 -55.9 -36.2 54.5 1.2 16.0 49 50 A Y G < S+ 0 0 97 -3,-1.4 3,-0.3 1,-0.3 -1,-0.3 0.744 99.6 57.6 -63.1 -25.0 51.1 -0.5 15.7 50 51 A F G X + 0 0 50 -3,-1.4 3,-1.8 -4,-0.5 4,-0.3 -0.026 62.2 132.1-100.0 31.2 49.3 2.9 16.2 51 52 A K G X + 0 0 178 -3,-1.1 3,-1.6 1,-0.3 -1,-0.2 0.819 65.5 64.1 -49.9 -37.9 50.9 4.8 13.3 52 53 A R G 3 S+ 0 0 96 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.774 92.8 62.5 -60.9 -27.7 47.5 6.1 12.1 53 54 A L G < S- 0 0 6 -3,-1.8 12,-0.4 1,-0.3 -1,-0.3 0.558 95.6-148.4 -77.6 -7.0 47.0 8.1 15.3 54 55 A G < + 0 0 51 -3,-1.6 2,-1.2 -4,-0.3 -1,-0.3 -0.535 64.1 10.5 79.0-141.8 50.0 10.2 14.7 55 56 A D > - 0 0 84 -2,-0.2 3,-1.4 1,-0.2 10,-0.1 -0.617 62.6-179.0 -78.4 96.5 52.0 11.6 17.6 56 57 A V G > S+ 0 0 13 -2,-1.2 3,-1.4 1,-0.3 -1,-0.2 0.600 71.8 77.1 -73.0 -10.6 50.6 9.7 20.6 57 58 A S G 3 S+ 0 0 100 1,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.620 81.3 70.8 -74.2 -10.8 52.9 11.5 23.0 58 59 A Q G X S- 0 0 104 -3,-1.4 3,-2.0 1,-0.2 -1,-0.3 0.567 81.8-179.0 -80.0 -9.2 50.6 14.5 22.7 59 60 A G G X + 0 0 10 -3,-1.4 3,-2.1 1,-0.3 7,-0.3 -0.173 64.3 9.8 51.4-126.9 48.0 12.5 24.7 60 61 A M G 3 S+ 0 0 84 1,-0.3 -1,-0.3 -3,-0.1 6,-0.1 0.750 125.2 64.1 -55.7 -27.5 44.7 14.3 25.2 61 62 A A G < S+ 0 0 77 -3,-2.0 2,-0.8 4,-0.1 -1,-0.3 0.636 82.5 89.4 -73.5 -15.1 45.7 17.0 22.7 62 63 A N <> - 0 0 12 -3,-2.1 4,-2.5 1,-0.2 5,-0.2 -0.774 65.7-159.3 -87.9 110.8 45.8 14.5 19.9 63 64 A D H > S+ 0 0 91 -2,-0.8 4,-2.5 1,-0.2 5,-0.2 0.860 90.2 49.6 -57.2 -42.6 42.3 14.4 18.3 64 65 A K H > S+ 0 0 108 -11,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.901 111.6 48.9 -66.2 -40.3 42.8 10.9 16.7 65 66 A L H > S+ 0 0 0 -12,-0.4 4,-3.0 2,-0.2 -2,-0.2 0.916 111.9 48.8 -65.8 -42.2 44.0 9.5 20.0 66 67 A R H X S+ 0 0 22 -4,-2.5 4,-2.6 -7,-0.3 5,-0.3 0.935 112.3 47.9 -64.3 -44.1 41.1 11.0 21.9 67 68 A G H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.929 114.6 46.8 -60.1 -45.2 38.6 9.7 19.4 68 69 A H H X S+ 0 0 34 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.919 113.1 49.1 -60.7 -47.3 40.2 6.2 19.5 69 70 A S H X S+ 0 0 0 -4,-3.0 4,-1.5 2,-0.2 -2,-0.2 0.876 110.8 48.2 -63.0 -43.4 40.4 6.2 23.3 70 71 A I H X S+ 0 0 1 -4,-2.6 4,-0.9 1,-0.2 3,-0.2 0.932 112.7 49.6 -64.1 -44.3 36.7 7.2 23.8 71 72 A T H >X S+ 0 0 21 -4,-2.1 4,-0.9 -5,-0.3 3,-0.7 0.883 105.4 57.6 -62.2 -38.6 35.6 4.6 21.3 72 73 A L H >X S+ 0 0 42 -4,-2.2 4,-1.5 1,-0.3 3,-0.7 0.877 101.5 56.3 -59.7 -37.8 37.7 1.9 23.1 73 74 A M H 3X S+ 0 0 4 -4,-1.5 4,-1.7 -3,-0.2 -1,-0.3 0.774 102.8 54.6 -67.9 -24.4 35.8 2.6 26.3 74 75 A Y H < S+ 0 0 12 -4,-2.0 3,-0.6 1,-0.2 4,-0.5 0.923 110.5 51.0 -55.1 -48.3 31.4 -6.3 27.1 80 81 A I H >< S+ 0 0 6 -4,-2.5 3,-1.2 1,-0.2 4,-0.2 0.909 108.7 51.5 -58.0 -43.7 30.1 -5.3 30.5 81 82 A D H 3< S+ 0 0 65 -4,-2.2 3,-0.4 1,-0.2 -1,-0.2 0.751 108.2 52.7 -67.2 -23.2 26.5 -5.1 29.2 82 83 A Q T X< S+ 0 0 22 -4,-1.3 3,-1.2 -3,-0.6 7,-0.5 0.454 76.1 102.3 -92.0 0.4 26.8 -8.6 27.7 83 84 A L T < S+ 0 0 8 -3,-1.2 -1,-0.2 -4,-0.5 -2,-0.1 0.769 75.6 60.1 -54.3 -28.9 28.0 -10.3 30.9 84 85 A D T 3 S+ 0 0 125 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.841 108.1 43.6 -69.0 -34.0 24.5 -11.8 31.5 85 86 A N X> - 0 0 56 -3,-1.2 4,-2.3 -4,-0.1 3,-0.8 -0.882 63.9-167.6-119.7 101.8 24.4 -13.7 28.2 86 87 A P H 3> S+ 0 0 70 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.794 88.7 59.4 -55.6 -32.1 27.6 -15.6 27.3 87 88 A D H 3> S+ 0 0 93 1,-0.2 4,-1.5 2,-0.2 -5,-0.0 0.891 111.4 40.5 -66.0 -37.7 26.4 -16.2 23.7 88 89 A D H <> S+ 0 0 9 -3,-0.8 4,-1.7 -6,-0.2 5,-0.2 0.848 112.4 54.8 -78.8 -34.4 26.1 -12.5 23.1 89 90 A L H X S+ 0 0 3 -4,-2.3 4,-2.2 -7,-0.5 -2,-0.2 0.932 108.7 50.6 -62.7 -44.1 29.4 -11.7 25.0 90 91 A V H X S+ 0 0 1 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.912 107.7 50.6 -61.3 -44.6 31.2 -14.2 22.7 91 92 A C H X S+ 0 0 7 -4,-1.5 4,-1.4 1,-0.2 -1,-0.2 0.848 112.9 45.6 -67.5 -30.4 29.9 -12.7 19.5 92 93 A V H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.866 112.1 52.5 -78.0 -33.5 30.9 -9.2 20.4 93 94 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.904 110.0 48.1 -65.7 -40.6 34.3 -10.4 21.6 94 95 A E H X S+ 0 0 67 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.883 107.8 55.4 -68.3 -35.5 34.9 -12.2 18.3 95 96 A K H X S+ 0 0 33 -4,-1.4 4,-1.2 1,-0.2 -1,-0.2 0.934 113.5 41.0 -62.3 -44.8 33.9 -9.1 16.4 96 97 A F H X S+ 0 0 39 -4,-2.0 4,-1.0 1,-0.2 -1,-0.2 0.849 108.6 60.6 -73.5 -29.9 36.5 -7.0 18.2 97 98 A A H >X S+ 0 0 1 -4,-2.3 4,-2.8 1,-0.2 3,-0.7 0.900 101.0 55.3 -61.3 -38.6 39.1 -9.8 18.0 98 99 A V H 3X S+ 0 0 45 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.907 100.7 58.5 -59.8 -42.9 38.8 -9.6 14.2 99 100 A N H 3< S+ 0 0 38 -4,-1.2 4,-0.3 1,-0.2 -1,-0.2 0.782 114.4 37.5 -58.2 -28.7 39.7 -5.9 14.4 100 101 A H H X<>S+ 0 0 71 -4,-1.0 5,-2.1 -3,-0.7 3,-0.6 0.811 108.5 60.8 -92.9 -33.7 42.9 -6.8 16.1 101 102 A I H ><5S+ 0 0 80 -4,-2.8 3,-1.6 1,-0.3 -2,-0.2 0.901 104.1 52.8 -58.0 -39.8 43.7 -10.0 14.2 102 103 A T T 3<5S+ 0 0 94 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.768 105.5 53.7 -67.4 -25.7 43.8 -7.8 11.1 103 104 A R T < 5S- 0 0 124 -3,-0.6 -1,-0.3 -4,-0.3 -2,-0.2 0.331 119.7-113.3 -88.8 5.1 46.3 -5.5 12.8 104 105 A K T < 5 + 0 0 170 -3,-1.6 2,-0.6 1,-0.2 -3,-0.2 0.833 60.2 158.8 67.6 36.0 48.5 -8.5 13.5 105 106 A I < - 0 0 23 -5,-2.1 -1,-0.2 4,-0.0 -2,-0.1 -0.825 26.7-150.2 -96.6 120.9 48.0 -8.4 17.3 106 107 A S > - 0 0 52 -2,-0.6 4,-2.5 39,-0.1 5,-0.2 -0.338 27.8-108.5 -84.2 167.0 48.7 -11.7 19.1 107 108 A A H > S+ 0 0 34 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.912 120.7 52.8 -59.6 -41.8 47.1 -13.0 22.3 108 109 A A H 4 S+ 0 0 78 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.921 112.0 42.6 -61.3 -46.7 50.4 -12.3 24.0 109 110 A E H >4 S+ 0 0 44 1,-0.2 3,-1.4 2,-0.2 -1,-0.2 0.855 109.7 56.7 -71.0 -33.1 50.7 -8.7 22.9 110 111 A F H >< S+ 0 0 41 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.884 99.0 63.7 -62.4 -36.8 47.1 -8.0 23.6 111 112 A G G >< S+ 0 0 15 -4,-1.8 3,-1.9 1,-0.3 4,-0.4 0.635 78.1 83.8 -62.5 -15.1 47.8 -9.1 27.1 112 113 A K G < S+ 0 0 56 -3,-1.4 3,-0.5 -4,-0.3 -1,-0.3 0.628 75.7 74.1 -64.9 -9.6 50.2 -6.2 27.6 113 114 A I G <> S+ 0 0 28 -3,-1.7 4,-2.2 1,-0.2 -1,-0.3 0.680 77.1 75.9 -77.2 -16.7 47.1 -4.2 28.4 114 115 A N H <> S+ 0 0 50 -3,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.885 90.1 55.6 -62.2 -39.0 46.8 -5.9 31.9 115 116 A G H > S+ 0 0 37 -3,-0.5 4,-2.0 -4,-0.4 -1,-0.2 0.973 110.7 43.0 -58.0 -56.9 49.7 -3.8 33.2 116 117 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.868 111.4 55.7 -57.7 -38.4 48.1 -0.5 32.3 117 118 A I H X S+ 0 0 22 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.941 108.0 48.5 -60.3 -45.9 44.7 -1.6 33.6 118 119 A K H X S+ 0 0 92 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.904 112.2 49.2 -61.1 -42.2 46.2 -2.5 37.0 119 120 A K H X S+ 0 0 107 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.907 113.2 44.7 -65.0 -44.1 47.9 0.9 37.2 120 121 A V H < S+ 0 0 14 -4,-2.6 4,-0.4 2,-0.2 -2,-0.2 0.917 114.2 50.1 -67.8 -41.6 44.8 3.0 36.3 121 122 A L H ><>S+ 0 0 6 -4,-2.7 5,-2.1 -5,-0.3 3,-1.8 0.936 109.0 53.1 -59.7 -45.6 42.6 0.9 38.6 122 123 A A H ><5S+ 0 0 54 -4,-2.6 3,-2.1 1,-0.3 -1,-0.2 0.881 101.3 58.2 -57.3 -41.8 45.2 1.5 41.4 123 124 A S T 3<5S+ 0 0 87 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.589 107.9 49.2 -66.3 -8.1 45.0 5.2 40.9 124 125 A K T < 5S- 0 0 89 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.192 125.6-101.9-113.0 10.9 41.3 4.9 41.7 125 126 A N T < 5S+ 0 0 152 -3,-2.1 2,-0.6 1,-0.2 -3,-0.2 0.800 79.3 133.9 72.3 31.8 41.9 2.8 44.8 126 127 A F < - 0 0 31 -5,-2.1 -1,-0.2 -8,-0.1 -2,-0.2 -0.959 39.9-158.8-113.1 113.8 41.0 -0.5 43.2 127 128 A G >> - 0 0 41 -2,-0.6 4,-1.7 -3,-0.1 3,-1.2 0.142 39.4 -63.2 -80.2-165.4 43.5 -3.2 44.1 128 129 A D H 3> S+ 0 0 120 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.773 124.0 66.9 -49.7 -36.7 44.7 -6.5 42.8 129 130 A K H 3> S+ 0 0 124 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.914 108.4 38.6 -53.1 -46.8 41.3 -8.1 43.3 130 131 A Y H <> S+ 0 0 38 -3,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.845 112.1 56.2 -75.0 -35.9 39.9 -5.9 40.6 131 132 A A H X S+ 0 0 13 -4,-1.7 4,-1.6 1,-0.2 -2,-0.2 0.896 108.4 49.3 -64.0 -37.0 42.9 -6.1 38.3 132 133 A N H X S+ 0 0 100 -4,-2.7 4,-1.3 2,-0.2 -1,-0.2 0.854 107.2 54.5 -70.3 -35.6 42.6 -9.9 38.3 133 134 A A H >X S+ 0 0 4 -4,-1.2 4,-1.1 -5,-0.2 3,-0.5 0.944 110.7 45.8 -62.6 -46.2 38.9 -9.7 37.5 134 135 A W H 3X S+ 0 0 13 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.827 105.4 60.8 -66.6 -30.2 39.6 -7.5 34.5 135 136 A A H 3X S+ 0 0 23 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.836 101.8 54.2 -65.2 -31.1 42.5 -9.9 33.5 136 137 A K H X S+ 0 0 4 -4,-1.1 4,-1.2 2,-0.2 3,-1.2 0.929 111.1 51.3 -72.7 -44.8 37.7 -10.5 30.8 138 139 A V H 3X S+ 0 0 12 -4,-2.6 4,-2.4 1,-0.3 3,-0.3 0.868 103.2 61.4 -57.9 -35.3 40.9 -9.7 28.8 139 140 A A H 3X S+ 0 0 36 -4,-1.7 4,-1.6 1,-0.2 -1,-0.3 0.778 96.5 59.1 -63.2 -27.5 41.5 -13.5 28.7 140 141 A V H < S+ 0 0 5 -4,-1.2 3,-1.6 -3,-0.3 4,-0.5 0.927 110.1 55.5 -68.2 -43.4 39.5 -11.7 24.1 142 143 A Q H >< S+ 0 0 53 -4,-2.4 3,-1.2 1,-0.3 -1,-0.2 0.847 100.0 60.7 -56.7 -34.8 42.9 -13.4 24.1 143 144 A A H 3< S+ 0 0 41 -4,-1.6 -141,-0.3 1,-0.3 -1,-0.3 0.724 104.7 49.9 -66.2 -20.6 41.2 -16.7 23.5 144 145 A A T << 0 0 23 -3,-1.6 -1,-0.3 -4,-0.5 -2,-0.2 0.474 360.0 360.0 -96.6 -4.0 39.8 -15.4 20.3 145 146 A L < 0 0 67 -3,-1.2 -39,-0.1 -4,-0.5 -47,-0.1 -0.336 360.0 360.0 -90.7 360.0 43.1 -14.0 18.9 146 !* 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 95 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 172.8 33.1 21.0 8.0 148 3 B V H > + 0 0 11 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.901 360.0 56.4 -65.3 -40.7 32.1 18.2 10.4 149 4 B Y H > S+ 0 0 106 1,-0.2 4,-3.9 2,-0.2 5,-0.2 0.922 105.6 50.2 -57.1 -46.3 32.3 20.7 13.2 150 5 B D H > S+ 0 0 105 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.904 110.7 49.9 -58.8 -43.0 29.8 23.0 11.5 151 6 B A H < S+ 0 0 25 -4,-1.8 4,-0.3 2,-0.2 -1,-0.2 0.852 118.5 38.2 -64.8 -37.0 27.5 20.1 11.0 152 7 B A H >< S+ 0 0 2 -4,-2.4 3,-2.2 1,-0.2 -2,-0.2 0.939 110.0 58.7 -78.5 -50.7 27.7 19.1 14.7 153 8 B A H 3< S+ 0 0 59 -4,-3.9 -2,-0.2 1,-0.3 -1,-0.2 0.661 102.0 59.9 -53.1 -16.7 27.8 22.6 16.1 154 9 B Q T 3< S+ 0 0 93 -4,-0.8 2,-0.5 -5,-0.2 -1,-0.3 0.701 70.2 113.0 -88.3 -20.0 24.4 23.1 14.4 155 10 B L < - 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0 0 27 -5,-2.3 -1,-0.2 4,-0.0 -2,-0.1 -0.854 27.3-147.9 -95.1 116.8 31.3 3.9 1.5 252 107 B S > - 0 0 44 -2,-0.7 4,-2.6 39,-0.1 5,-0.2 -0.294 25.8-107.6 -79.4 166.9 30.3 7.3 0.1 253 108 B A H > S+ 0 0 29 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.888 122.1 51.8 -60.6 -39.2 28.3 10.0 1.9 254 109 B A H 4 S+ 0 0 78 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.923 111.0 45.6 -64.4 -45.6 25.4 9.2 -0.4 255 110 B E H >4 S+ 0 0 51 1,-0.2 3,-1.5 2,-0.2 4,-0.2 0.875 108.8 55.9 -66.7 -36.9 25.5 5.4 0.3 256 111 B F H >< S+ 0 0 41 -4,-2.6 3,-1.7 1,-0.3 -1,-0.2 0.865 98.9 63.2 -63.2 -33.4 25.8 6.1 4.0 257 112 B G G >< S+ 0 0 14 -4,-1.6 3,-1.8 1,-0.3 4,-0.3 0.624 79.4 83.1 -66.2 -12.8 22.6 8.1 3.8 258 113 B K G X S+ 0 0 63 -3,-1.5 3,-1.0 -4,-0.3 -1,-0.3 0.747 76.1 73.5 -62.5 -20.0 20.8 4.9 2.8 259 114 B I G <> S+ 0 0 30 -3,-1.7 4,-2.3 1,-0.2 -1,-0.3 0.721 77.3 77.9 -67.3 -18.7 20.5 4.2 6.5 260 115 B N H <> S+ 0 0 46 -3,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.831 88.3 54.9 -61.9 -33.5 17.9 6.9 6.9 261 116 B G H <> S+ 0 0 38 -3,-1.0 4,-2.2 -4,-0.3 -1,-0.2 0.977 111.0 43.1 -64.4 -54.8 15.1 4.8 5.5 262 117 B P H > S+ 0 0 1 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.899 112.6 54.2 -57.6 -41.8 15.6 1.9 7.9 263 118 B I H X S+ 0 0 19 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.942 108.5 49.5 -58.2 -46.4 16.0 4.3 10.8 264 119 B K H X S+ 0 0 108 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.911 112.9 46.9 -59.2 -44.3 12.7 5.9 9.9 265 120 B K H X S+ 0 0 111 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.916 112.8 46.8 -66.3 -44.7 10.9 2.5 9.8 266 121 B V H X S+ 0 0 14 -4,-2.8 4,-0.6 1,-0.2 -1,-0.2 0.896 111.9 52.0 -65.9 -37.6 12.4 1.2 13.0 267 122 B L H ><>S+ 0 0 5 -4,-2.4 5,-2.7 -5,-0.3 3,-1.1 0.908 108.2 52.1 -62.2 -41.9 11.5 4.5 14.8 268 123 B A H ><5S+ 0 0 57 -4,-2.0 3,-2.0 1,-0.3 -1,-0.2 0.834 99.4 62.7 -64.0 -33.4 8.0 4.2 13.5 269 124 B S H 3<5S+ 0 0 77 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.728 108.1 43.8 -65.1 -19.8 7.7 0.7 14.9 270 125 B K T <<5S- 0 0 83 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.119 125.6-105.5-108.2 16.4 8.1 2.3 18.3 271 126 B N T < 5S+ 0 0 152 -3,-2.0 2,-0.7 1,-0.2 -3,-0.2 0.740 73.5 141.0 65.8 28.3 5.7 5.1 17.4 272 127 B F < - 0 0 30 -5,-2.7 -1,-0.2 -6,-0.1 -2,-0.2 -0.912 38.9-154.4-100.9 114.4 8.4 7.8 16.9 273 128 B G >> - 0 0 41 -2,-0.7 4,-1.7 -3,-0.1 3,-0.9 0.207 34.1 -63.8 -77.9-164.7 7.2 9.9 14.0 274 129 B D H 3> S+ 0 0 101 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.821 124.8 62.1 -51.4 -42.1 8.7 12.1 11.2 275 130 B K H 3> S+ 0 0 117 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.906 108.6 43.6 -53.6 -42.7 10.0 14.7 13.7 276 131 B Y H <> S+ 0 0 52 -3,-0.9 4,-2.1 2,-0.2 -1,-0.2 0.875 111.1 52.7 -71.6 -38.8 12.2 12.0 15.2 277 132 B A H X S+ 0 0 9 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.877 108.9 51.6 -64.9 -36.4 13.4 10.6 11.9 278 133 B N H X S+ 0 0 97 -4,-2.7 4,-1.3 2,-0.2 -1,-0.2 0.852 106.9 53.8 -67.3 -34.5 14.3 14.1 10.9 279 134 B A H X S+ 0 0 4 -4,-1.3 4,-1.2 -5,-0.2 -2,-0.2 0.925 110.7 45.5 -66.2 -43.7 16.4 14.5 14.1 280 135 B W H X S+ 0 0 12 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.843 106.3 58.9 -68.5 -32.7 18.3 11.3 13.3 281 136 B A H X S+ 0 0 32 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.846 103.7 54.3 -64.1 -31.8 18.9 12.3 9.7 282 137 B K H X S+ 0 0 86 -4,-1.3 4,-0.7 2,-0.2 -1,-0.2 0.854 108.9 46.3 -69.9 -35.2 20.6 15.4 11.1 283 138 B L H >X S+ 0 0 3 -4,-1.2 4,-1.1 2,-0.2 3,-0.6 0.886 111.4 52.0 -73.7 -36.9 22.9 13.3 13.2 284 139 B V H 3X S+ 0 0 10 -4,-2.5 4,-2.2 1,-0.2 3,-0.5 0.888 103.2 60.1 -63.5 -37.4 23.6 11.0 10.2 285 140 B A H 3X S+ 0 0 40 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.792 96.1 60.9 -61.2 -28.7 24.4 14.2 8.2 286 141 B V H << S+ 0 0 0 -4,-0.7 4,-0.4 -3,-0.6 -1,-0.2 0.906 107.9 43.9 -65.2 -40.5 27.2 14.9 10.7 287 142 B V H >< S+ 0 0 6 -4,-1.1 3,-1.3 -3,-0.5 4,-0.4 0.881 109.4 56.5 -70.0 -39.2 28.8 11.6 9.7 288 143 B Q H >< S+ 0 0 52 -4,-2.2 3,-1.3 1,-0.3 -1,-0.2 0.840 97.5 63.1 -61.5 -31.5 28.2 12.4 6.0 289 144 B A T 3< S+ 0 0 47 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.744 104.5 48.4 -64.6 -22.3 30.1 15.6 6.4 290 145 B A T < 0 0 23 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.455 360.0 360.0 -96.7 -2.7 33.1 13.4 7.2 291 146 B L < 0 0 67 -3,-1.3 -39,-0.1 -4,-0.4 -47,-0.1 -0.529 360.0 360.0-104.0 360.0 32.7 11.1 4.2