==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXYGEN STORAGE, OXYGEN TRANSPORT 10-APR-08 2ZLX . COMPND 2 MOLECULE: HEMOGLOBIN SUBUNIT ALPHA; . SOURCE 2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS; . AUTHOR P.S.KAUSHAL,R.SANKARANARAYANAN,M.VIJAYAN . 571 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 448 78.5 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 . 1 0.2 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 . 25 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 313 54.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 4 4 1 1 0 0 1 1 0 1 2 4 2 2 4 2 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 1 A V 0 0 5 0, 0.0 2,-0.2 0, 0.0 130,-0.1 0.000 360.0 360.0 360.0 129.3 16.9 14.3 43.6 2 2 A L + 0 0 148 1,-0.8 5,-0.1 2,-0.1 122,-0.0 -0.733 360.0 58.6 163.6 -91.8 19.0 12.8 46.4 3 3 A S S > S- 0 0 54 -2,-0.2 4,-2.5 3,-0.1 -1,-0.8 -0.052 86.8-113.5 -51.9 156.1 17.0 11.9 49.5 4 4 A A H >> S+ 0 0 74 2,-0.2 4,-2.5 1,-0.2 3,-0.7 0.997 117.1 50.8 -53.9 -70.6 14.1 9.4 49.1 5 5 A A H 3> S+ 0 0 68 1,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.715 114.5 48.9 -42.9 -24.0 11.4 11.9 50.0 6 6 A D H 3> S+ 0 0 17 2,-0.2 4,-2.2 1,-0.1 3,-0.3 0.881 107.7 49.0 -84.6 -44.2 13.1 14.1 47.3 7 7 A K H X S+ 0 0 38 -4,-1.3 4,-1.0 -5,-0.2 3,-0.5 0.973 114.6 45.9 -66.2 -51.9 5.7 12.8 41.2 13 13 A A H 3X S+ 0 0 14 -4,-4.4 4,-1.5 1,-0.2 3,-0.3 0.857 112.6 51.7 -59.1 -37.4 6.1 16.4 40.2 14 14 A W H 3X S+ 0 0 32 -4,-2.7 4,-3.3 -5,-0.3 -1,-0.2 0.787 100.5 59.7 -73.4 -28.9 7.4 15.6 36.8 15 15 A S H << S+ 0 0 85 -4,-1.3 -1,-0.2 -3,-0.5 -2,-0.2 0.773 103.7 55.0 -65.2 -27.6 4.4 13.3 36.1 16 16 A K H < S+ 0 0 109 -4,-1.0 -2,-0.2 -3,-0.3 -1,-0.2 0.952 109.6 44.3 -63.9 -52.0 2.5 16.5 36.6 17 17 A V H >< S+ 0 0 5 -4,-1.5 3,-1.0 1,-0.2 -2,-0.2 0.913 89.1 148.1 -54.5 -50.4 4.7 18.1 33.9 18 18 A G G >< - 0 0 36 -4,-3.3 3,-0.6 1,-0.2 -1,-0.2 -0.230 67.9 -2.3 54.5-118.5 4.2 15.0 31.8 19 19 A G G 3 S+ 0 0 71 1,-0.2 -1,-0.2 -3,-0.2 4,-0.1 -0.068 115.5 80.2 -98.7 31.2 4.2 15.6 28.0 20 20 A H G <> + 0 0 93 -3,-1.0 4,-2.6 1,-0.1 5,-0.2 0.165 58.3 114.3-116.3 14.7 4.5 19.3 28.2 21 21 A A H <> S+ 0 0 7 -3,-0.6 4,-4.0 2,-0.2 -2,-0.1 0.863 75.7 42.0 -51.8 -51.4 8.3 19.1 28.7 22 22 A G H > S+ 0 0 16 2,-0.2 4,-4.5 1,-0.2 -1,-0.2 0.863 112.6 54.0 -70.5 -40.6 9.6 20.7 25.4 23 23 A E H > S+ 0 0 107 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.986 116.5 39.0 -49.9 -57.0 7.0 23.4 25.6 24 24 A Y H X S+ 0 0 17 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.942 113.2 55.5 -65.3 -46.0 8.3 24.2 29.1 25 25 A G H X S+ 0 0 3 -4,-4.0 4,-1.7 -5,-0.2 -1,-0.2 0.939 110.0 48.7 -46.3 -51.0 11.8 23.6 27.9 26 26 A A H X S+ 0 0 22 -4,-4.5 4,-2.2 1,-0.2 3,-0.4 0.973 111.5 46.8 -50.5 -64.4 11.1 26.2 25.2 27 27 A E H X S+ 0 0 36 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.815 106.3 56.2 -52.1 -45.1 9.6 28.8 27.6 28 28 A A H X S+ 0 0 1 -4,-2.6 4,-1.3 2,-0.2 3,-0.4 0.947 109.7 48.0 -54.8 -48.8 12.3 28.6 30.2 29 29 A L H >X S+ 0 0 3 -4,-1.7 4,-2.1 -3,-0.4 3,-0.9 0.941 109.3 52.8 -56.2 -50.5 14.9 29.3 27.5 30 30 A E H 3X S+ 0 0 28 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.816 110.5 49.1 -54.2 -32.4 12.8 32.2 26.3 31 31 A R H 3X S+ 0 0 6 -4,-2.1 4,-0.9 -3,-0.4 -1,-0.2 0.647 110.8 49.2 -82.8 -20.9 12.7 33.6 29.9 32 32 A M H < S- 0 0 25 -4,-1.9 3,-1.5 1,-0.1 -1,-0.3 -0.678 75.7-175.1-128.7 76.5 19.5 37.3 31.6 37 37 A P G > S+ 0 0 73 0, 0.0 3,-2.2 0, 0.0 4,-0.2 0.678 71.8 68.4 -51.3 -38.1 20.8 38.6 28.2 38 38 A T G > S+ 0 0 98 1,-0.3 3,-2.5 2,-0.2 4,-0.3 0.857 87.9 69.2 -52.0 -39.2 24.5 37.5 28.4 39 39 A T G X S+ 0 0 5 -3,-1.5 3,-1.4 1,-0.3 -1,-0.3 0.760 84.9 72.6 -50.0 -27.3 23.3 33.9 28.1 40 40 A K G X S+ 0 0 93 -3,-2.2 3,-1.1 -7,-0.3 -1,-0.3 0.665 81.5 69.3 -65.5 -19.6 22.3 34.7 24.5 41 41 A T G < S+ 0 0 109 -3,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.651 84.3 69.8 -75.4 -13.7 25.9 34.8 23.3 42 42 A Y G < S+ 0 0 83 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.482 101.1 50.9 -78.8 -2.4 26.2 31.0 23.8 43 43 A F X + 0 0 43 -3,-1.1 3,-1.2 1,-0.1 -1,-0.3 -0.399 54.8 144.9-134.4 57.4 23.9 30.8 20.8 44 44 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.851 77.3 61.7 -59.5 -31.7 25.2 32.9 17.8 45 45 A H T 3 S+ 0 0 125 -3,-0.1 2,-0.4 2,-0.1 -3,-0.0 0.069 93.0 103.3 -80.0 25.1 23.8 30.2 15.5 46 46 A F S < S- 0 0 37 -3,-1.2 2,-1.6 -6,-0.2 -3,-0.1 -0.914 74.7-130.7-126.3 139.4 20.2 30.8 16.8 47 47 A D - 0 0 46 -2,-0.4 8,-0.6 1,-0.2 7,-0.2 -0.650 30.5-174.9 -74.1 88.9 17.0 32.4 15.7 48 48 A L + 0 0 53 -2,-1.6 2,-0.3 -4,-0.1 -1,-0.2 0.129 41.2 122.9 -80.5 25.5 16.7 34.2 19.1 49 49 A S S > S- 0 0 6 306,-0.1 3,-3.4 1,-0.1 2,-0.7 -0.709 76.8-104.8 -93.3 138.5 13.3 35.5 17.9 50 50 A H T 3 S+ 0 0 70 -2,-0.3 3,-0.1 1,-0.3 -2,-0.1 -0.476 116.5 31.5 -67.3 107.8 10.2 34.8 20.0 51 51 A G T 3 S+ 0 0 64 -2,-0.7 -1,-0.3 1,-0.3 -3,-0.1 0.034 85.6 158.3 125.6 -18.7 8.5 32.0 17.9 52 52 A S <> - 0 0 1 -3,-3.4 4,-2.5 1,-0.2 -1,-0.3 -0.107 41.7-147.4 -40.6 115.8 11.9 30.7 16.7 53 53 A A H > S+ 0 0 68 1,-0.2 4,-0.7 3,-0.2 -1,-0.2 0.647 100.7 55.6 -59.2 -15.4 11.5 27.1 15.6 54 54 A Q H 4 S+ 0 0 77 2,-0.2 -1,-0.2 -7,-0.2 5,-0.2 0.923 109.0 38.7 -83.4 -55.1 15.1 26.9 16.8 55 55 A V H > S+ 0 0 6 -8,-0.6 4,-0.9 1,-0.2 3,-0.4 0.816 121.9 49.4 -63.9 -29.1 14.7 28.1 20.4 56 56 A K H X S+ 0 0 132 -4,-2.5 2,-1.0 1,-0.3 4,-0.7 0.831 107.3 56.1 -75.8 -35.6 11.5 26.1 20.1 57 57 A A H < S+ 0 0 66 -4,-0.7 -1,-0.3 -5,-0.2 -2,-0.1 -0.573 109.1 42.7 -99.7 68.6 13.5 23.1 18.8 58 58 A H H > S+ 0 0 47 -2,-1.0 4,-2.7 -3,-0.4 -1,-0.2 0.052 98.3 68.6-172.8 -33.3 16.0 22.8 21.6 59 59 A G H X S+ 0 0 0 -4,-0.9 4,-2.8 2,-0.3 -34,-0.2 0.828 103.2 49.6 -63.1 -32.6 13.6 23.2 24.6 60 60 A K H X S+ 0 0 40 -4,-0.7 4,-1.5 2,-0.2 -1,-0.2 0.813 111.5 49.1 -73.6 -31.3 12.3 19.9 23.4 61 61 A K H > S+ 0 0 63 2,-0.2 4,-1.3 1,-0.2 -2,-0.3 0.827 115.3 43.1 -73.1 -33.0 15.9 18.8 23.4 62 62 A V H X S+ 0 0 26 -4,-2.7 4,-1.4 2,-0.2 -2,-0.2 0.859 110.5 56.3 -78.8 -36.3 16.4 20.2 26.9 63 63 A G H X S+ 0 0 2 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.895 109.7 45.2 -61.3 -42.0 13.0 18.8 28.1 64 64 A D H X S+ 0 0 104 -4,-1.5 4,-2.6 2,-0.3 5,-0.2 0.868 107.3 56.6 -73.6 -38.7 14.0 15.2 27.1 65 65 A A H X S+ 0 0 28 -4,-1.3 4,-1.3 1,-0.2 -1,-0.2 0.840 114.8 42.9 -55.4 -34.1 17.5 15.6 28.6 66 66 A L H X S+ 0 0 16 -4,-1.4 4,-1.5 2,-0.2 -2,-0.3 0.831 108.9 53.7 -85.5 -36.8 15.6 16.4 31.8 67 67 A T H X S+ 0 0 58 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.936 110.1 50.6 -61.5 -44.0 12.9 13.7 31.5 68 68 A L H < S+ 0 0 64 -4,-2.6 3,-0.5 1,-0.2 -2,-0.2 0.928 107.7 51.2 -55.5 -54.3 15.7 11.1 31.2 69 69 A A H >< S+ 0 0 0 -4,-1.3 3,-1.6 1,-0.3 -1,-0.2 0.821 104.0 59.8 -53.4 -35.0 17.5 12.4 34.3 70 70 A V H >< S+ 0 0 11 -4,-1.5 3,-0.8 1,-0.3 -1,-0.3 0.929 108.4 43.9 -60.7 -43.5 14.2 12.1 36.1 71 71 A G T 3< S+ 0 0 54 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.2 0.277 114.7 51.5 -80.9 11.2 14.2 8.4 35.3 72 72 A H T X + 0 0 85 -3,-1.6 3,-2.2 -5,-0.1 -1,-0.2 0.081 63.9 134.3-137.4 27.6 17.9 8.1 36.2 73 73 A L T < + 0 0 14 -3,-0.8 3,-0.4 1,-0.3 -2,-0.1 0.765 67.2 61.3 -51.6 -37.9 18.0 9.6 39.6 74 74 A D T 3 S+ 0 0 146 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.743 120.9 22.1 -66.9 -21.7 20.1 6.9 41.2 75 75 A D <> + 0 0 60 -3,-2.2 4,-0.8 -6,-0.1 -1,-0.3 -0.738 61.7 155.3-150.9 99.0 23.0 7.7 38.7 76 76 A L H > S+ 0 0 12 -3,-0.4 4,-0.6 -2,-0.2 5,-0.2 0.833 71.1 64.1 -92.4 -38.7 23.2 11.1 37.0 77 77 A P H 4 S+ 0 0 85 0, 0.0 3,-0.5 0, 0.0 4,-0.4 0.906 111.3 38.9 -50.8 -43.5 27.0 11.2 36.2 78 78 A G H 4 S+ 0 0 60 1,-0.2 3,-0.4 2,-0.2 -2,-0.2 0.866 111.8 52.8 -76.7 -40.9 26.6 8.2 33.8 79 79 A A H < S+ 0 0 28 -4,-0.8 -1,-0.2 1,-0.2 -3,-0.1 0.354 122.4 31.4 -80.2 5.0 23.3 8.9 32.1 80 80 A L S >X S+ 0 0 2 -4,-0.6 2,-3.8 -3,-0.5 4,-2.1 0.309 77.8 124.1-138.2 -1.5 24.3 12.4 31.1 81 81 A S T 34 S+ 0 0 76 -4,-0.4 -3,-0.1 -3,-0.4 -2,-0.0 -0.208 78.5 49.2 -65.6 51.9 28.1 11.9 30.6 82 82 A D T 3> S+ 0 0 97 -2,-3.8 4,-1.5 -3,-0.0 -1,-0.3 0.126 108.7 48.6-146.9 -49.9 27.8 13.2 27.1 83 83 A L H <> S+ 0 0 41 -3,-0.9 4,-2.0 1,-0.2 5,-0.3 0.753 111.1 56.9 -60.8 -24.5 25.9 16.3 28.0 84 84 A S H X S+ 0 0 5 -4,-2.1 4,-1.3 1,-0.2 5,-0.4 0.914 108.6 41.9 -74.0 -42.7 28.6 16.6 30.6 85 85 A N H 4>S+ 0 0 77 -5,-0.2 5,-1.5 3,-0.2 4,-0.5 0.668 115.8 55.8 -74.3 -17.2 31.4 16.5 27.9 86 86 A L H <>S+ 0 0 59 -4,-1.5 5,-1.0 3,-0.2 4,-0.4 0.968 113.0 31.9 -79.5 -60.0 29.2 18.9 25.8 87 87 A H H <5S+ 0 0 50 -4,-2.0 6,-2.5 3,-0.2 5,-0.3 0.850 132.0 33.9 -69.4 -35.1 28.5 21.9 28.1 88 88 A A T <5S+ 0 0 1 -4,-1.3 -3,-0.2 -5,-0.3 -1,-0.2 0.828 128.1 28.6 -93.6 -37.3 31.9 21.6 29.9 89 89 A H T 5S+ 0 0 113 -4,-0.5 -3,-0.2 -5,-0.4 -2,-0.1 0.938 129.1 27.3 -92.1 -54.8 34.3 20.4 27.3 90 90 A K T > - 0 0 80 -2,-0.5 3,-3.0 1,-0.1 4,-0.6 -0.359 15.3-128.0 -65.0 128.6 30.0 29.1 33.0 95 95 A P T 34 S+ 0 0 73 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.531 107.5 62.8 -53.7 -10.4 28.6 27.4 36.3 96 96 A V T 3> S+ 0 0 80 2,-0.1 4,-0.6 1,-0.1 3,-0.2 0.597 91.7 65.5 -89.7 -15.7 26.6 30.5 37.1 97 97 A N H X> S+ 0 0 19 -3,-3.0 4,-1.7 1,-0.2 3,-0.7 0.876 90.2 63.4 -74.6 -34.5 24.6 30.2 33.9 98 98 A F H 3X S+ 0 0 24 -4,-0.6 4,-2.9 1,-0.3 -1,-0.2 0.805 98.4 55.9 -56.8 -33.8 22.9 26.9 35.1 99 99 A K H 3> S+ 0 0 57 -4,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.825 104.4 53.9 -66.0 -34.3 21.3 28.8 38.0 100 100 A L H X S+ 0 0 0 -4,-3.4 3,-2.4 2,-0.2 4,-1.5 0.967 105.8 51.3 -57.5 -60.4 8.0 28.6 34.3 109 109 A L H 3X S+ 0 0 6 -4,-2.6 4,-2.6 1,-0.3 -1,-0.2 0.870 106.6 58.1 -46.2 -39.3 6.6 25.5 36.1 110 110 A A H 3< S+ 0 0 0 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.831 104.5 52.8 -61.4 -31.3 5.1 27.9 38.6 111 111 A V H << S+ 0 0 9 -3,-2.4 -1,-0.2 -4,-1.0 -2,-0.2 0.856 117.9 32.5 -73.8 -36.4 3.2 29.5 35.7 112 112 A H H < S+ 0 0 63 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.689 127.3 36.7 -95.4 -19.6 1.7 26.3 34.2 113 113 A L X + 0 0 28 -4,-2.6 4,-1.9 -5,-0.3 -1,-0.2 -0.582 63.1 157.7-133.3 72.6 1.1 24.3 37.4 114 114 A P T 4 S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 143,-0.1 0.918 76.2 45.4 -61.4 -49.1 0.1 26.8 40.3 115 115 A N T 4 S+ 0 0 83 1,-0.2 -2,-0.1 142,-0.0 -5,-0.1 0.771 117.1 44.7 -68.4 -28.2 -1.6 24.2 42.6 116 116 A D T 4 S+ 0 0 70 1,-0.2 2,-2.5 -3,-0.1 -1,-0.2 0.800 89.2 84.4 -89.3 -31.6 1.2 21.6 42.3 117 117 A F < + 0 0 7 -4,-1.9 -1,-0.2 -8,-0.2 140,-0.1 -0.451 66.9 161.2 -72.8 73.4 4.2 23.8 42.7 118 118 A T > - 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0 0 18 -2,-0.9 2,-0.4 2,-0.0 126,-0.0 -0.635 41.0-103.4-102.1 163.6 14.4 77.0 11.4 432 4 D S >> - 0 0 61 -2,-0.2 3,-4.1 1,-0.1 4,-1.3 -0.742 36.1-108.7 -90.4 136.6 16.1 78.4 14.4 433 5 D G H 3> S+ 0 0 62 -2,-0.4 4,-1.0 1,-0.3 -1,-0.1 0.682 121.5 52.6 -30.6 -34.1 19.2 80.5 13.7 434 6 D E H 3> S+ 0 0 79 2,-0.2 4,-1.3 3,-0.1 -1,-0.3 0.743 108.8 49.0 -79.8 -25.8 21.3 77.7 15.1 435 7 D E H <> S+ 0 0 54 -3,-4.1 4,-3.8 2,-0.2 3,-0.3 0.948 108.9 49.7 -77.4 -54.1 19.8 75.1 12.9 436 8 D K H X S+ 0 0 55 -4,-1.3 4,-3.3 1,-0.2 5,-0.2 0.857 108.5 57.9 -47.1 -38.3 20.2 77.1 9.6 437 9 D A H X S+ 0 0 60 -4,-1.0 4,-1.7 -5,-0.4 -1,-0.2 0.932 112.4 38.0 -60.3 -47.1 23.8 77.4 10.9 438 10 D A H X S+ 0 0 43 -4,-1.3 4,-1.9 -3,-0.3 3,-0.3 0.979 116.2 52.5 -64.8 -58.7 24.1 73.6 10.9 439 11 D V H >X S+ 0 0 0 -4,-3.8 4,-1.7 1,-0.2 3,-0.6 0.908 112.2 45.5 -40.6 -62.5 22.0 73.2 7.8 440 12 D L H 3X S+ 0 0 68 -4,-3.3 4,-0.6 1,-0.2 -1,-0.2 0.834 109.0 54.2 -52.7 -42.5 24.2 75.7 5.8 441 13 D A H >< S+ 0 0 46 -4,-1.7 3,-0.5 -3,-0.3 -1,-0.2 0.836 106.8 51.8 -67.2 -31.7 27.6 74.3 7.1 442 14 D L H X< S+ 0 0 14 -4,-1.9 3,-2.1 -3,-0.6 -1,-0.2 0.923 105.0 56.7 -66.6 -42.5 26.7 70.9 5.9 443 15 D W H 3< S+ 0 0 22 -4,-1.7 3,-0.5 1,-0.3 -1,-0.2 0.605 93.4 67.8 -61.6 -17.6 25.8 72.4 2.5 444 16 D D T << S+ 0 0 131 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.473 105.6 45.2 -77.6 -4.6 29.4 73.8 2.3 445 17 D K S < S+ 0 0 144 -3,-2.1 2,-0.6 -4,-0.1 -2,-0.2 0.404 84.9 111.7-118.4 -0.5 30.4 70.1 2.0 446 18 D V - 0 0 17 -3,-0.5 2,-1.2 -4,-0.2 3,-0.1 -0.675 57.3-146.2 -88.0 119.0 27.9 68.8 -0.5 447 19 D N >> - 0 0 76 -2,-0.6 4,-0.7 1,-0.2 5,-0.6 -0.677 9.4-160.7 -79.3 94.9 29.3 67.8 -3.9 448 20 D E H >5S+ 0 0 41 -2,-1.2 4,-0.9 1,-0.2 5,-0.2 0.779 87.1 53.6 -49.6 -34.6 26.4 68.7 -6.2 449 21 D E H >5S+ 0 0 60 3,-0.2 4,-2.2 2,-0.1 -1,-0.2 0.952 116.3 35.4 -65.7 -52.9 27.7 66.4 -9.0 450 22 D E H >>5S+ 0 0 113 -3,-0.3 4,-2.1 2,-0.2 3,-0.8 0.961 121.7 40.1 -63.2 -88.6 27.9 63.2 -6.8 451 23 D V H 3X5S+ 0 0 2 -4,-0.7 4,-2.6 1,-0.3 5,-0.2 0.755 118.3 53.2 -30.5 -43.4 24.9 63.5 -4.5 452 24 D G H 3X< S+ 0 0 31 -4,-2.1 3,-2.7 -5,-0.4 -1,-0.2 -0.488 74.5 179.0-139.1 64.4 10.5 54.0 -7.6 464 36 D P G > + 0 0 65 0, 0.0 3,-2.1 0, 0.0 4,-0.2 0.584 67.3 78.5 -51.1 -17.3 10.8 52.8 -11.2 465 37 D W G > S+ 0 0 143 1,-0.3 3,-1.4 2,-0.2 4,-0.2 0.780 82.6 66.0 -67.4 -21.9 7.6 54.4 -12.3 466 38 D T G <> S+ 0 0 7 -3,-2.7 4,-0.7 -7,-0.3 3,-0.5 0.476 79.6 84.6 -75.2 -0.7 9.4 57.8 -12.4 467 39 D Q G <4 S+ 0 0 47 -3,-2.1 -1,-0.3 1,-0.2 3,-0.2 0.750 76.3 70.5 -69.3 -21.5 11.3 56.2 -15.3 468 40 D R T X4 S+ 0 0 171 -3,-1.4 3,-0.6 1,-0.2 -1,-0.2 0.849 94.7 48.9 -68.9 -33.5 8.5 57.3 -17.5 469 41 D F T 34 S+ 0 0 66 -3,-0.5 2,-0.4 1,-0.3 3,-0.2 0.775 115.7 43.9 -75.5 -26.8 9.2 61.1 -17.3 470 42 D F T 3< S+ 0 0 42 -4,-0.7 -1,-0.3 -3,-0.2 6,-0.2 -0.546 80.5 127.1-110.8 60.6 12.9 60.6 -18.1 471 43 D D < + 0 0 105 -3,-0.6 -1,-0.2 -2,-0.4 -2,-0.1 0.663 61.6 57.7 -96.3 -19.2 12.1 58.1 -20.9 472 44 D S S S+ 0 0 111 -3,-0.2 2,-1.5 1,-0.1 -1,-0.2 0.640 82.5 94.2 -85.8 -18.9 14.1 59.6 -23.7 473 45 D F S S- 0 0 61 1,-0.1 3,-0.2 3,-0.0 -1,-0.1 -0.665 104.9 -84.9 -70.9 88.3 17.3 59.4 -21.7 474 46 D G S S- 0 0 50 -2,-1.5 2,-0.6 1,-0.2 -1,-0.1 0.173 74.1 -46.7 41.6-157.9 18.5 56.0 -23.0 475 47 D D - 0 0 120 -3,-0.1 2,-1.4 6,-0.0 3,-0.3 -0.899 45.2-167.8-117.3 106.0 17.2 52.8 -21.4 476 48 D L + 0 0 4 -2,-0.6 -2,-0.0 -3,-0.2 -6,-0.0 -0.682 37.6 136.7 -86.7 82.8 17.2 52.7 -17.6 477 49 D S + 0 0 85 -2,-1.4 -1,-0.2 1,-0.3 3,-0.0 0.913 63.3 21.7 -94.5 -58.4 16.5 49.0 -17.2 478 50 D N S >> S- 0 0 91 -3,-0.3 4,-2.2 1,-0.1 3,-1.0 -0.777 85.8-102.6-110.9 158.4 18.8 47.8 -14.4 479 51 D P H 3> S+ 0 0 45 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.810 119.6 53.0 -45.3 -48.4 20.6 49.7 -11.6 480 52 D G H 3> S+ 0 0 58 1,-0.2 4,-1.7 2,-0.2 -4,-0.0 0.852 112.4 46.4 -59.0 -36.1 24.0 49.7 -13.3 481 53 D A H <4 S+ 0 0 34 -3,-1.0 -1,-0.2 2,-0.2 -5,-0.1 0.949 114.2 46.3 -68.4 -50.1 22.4 51.2 -16.4 482 54 D V H >< S+ 0 0 0 -4,-2.2 3,-0.7 1,-0.2 -2,-0.2 0.864 116.7 43.9 -61.5 -40.1 20.4 53.8 -14.6 483 55 D M H 3< S+ 0 0 46 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.927 112.0 48.6 -76.3 -48.6 23.3 55.0 -12.4 484 56 D G T 3< S+ 0 0 52 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.1 0.089 81.6 125.9 -81.8 24.3 26.1 55.1 -14.9 485 57 D N <> - 0 0 28 -3,-0.7 4,-1.8 1,-0.1 5,-0.2 -0.764 59.7-143.5 -88.8 109.8 23.9 57.1 -17.3 486 58 D P H > S+ 0 0 106 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.725 99.4 47.6 -41.5 -32.5 25.7 60.4 -18.3 487 59 D K H >>S+ 0 0 24 2,-0.2 4,-2.2 1,-0.2 5,-0.7 0.981 102.4 57.7 -76.5 -61.6 22.3 62.3 -18.3 488 60 D V H >5S+ 0 0 0 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.845 112.7 47.7 -30.4 -42.7 21.0 61.0 -14.9 489 61 D K H X5S+ 0 0 114 -4,-1.8 4,-1.8 2,-0.2 -1,-0.3 0.962 114.7 41.8 -69.1 -53.2 24.3 62.6 -13.7 490 62 D A H >X5S+ 0 0 58 -4,-1.9 4,-1.7 2,-0.2 3,-1.0 0.986 121.0 40.7 -58.2 -60.4 23.9 65.9 -15.6 491 63 D H H 3X5S+ 0 0 69 -4,-2.2 4,-1.9 1,-0.3 -1,-0.2 0.910 109.1 64.1 -55.7 -41.1 20.2 66.4 -14.8 492 64 D G H 3X< S+ 0 0 88 -4,-1.2 3,-1.3 1,-0.2 -1,-0.3 0.926 107.1 55.1 -47.9 -46.9 19.0 77.9 -3.8 502 74 D G H >< S+ 0 0 0 -4,-1.1 3,-2.4 1,-0.3 -2,-0.2 0.940 103.7 52.5 -50.8 -53.8 16.3 76.5 -1.5 503 75 D V H 3< S+ 0 0 4 -4,-1.9 3,-0.3 1,-0.3 -1,-0.3 0.715 114.6 44.6 -55.1 -22.8 18.8 76.0 1.3 504 76 D H T << S+ 0 0 91 -4,-1.3 -1,-0.3 -3,-1.3 -2,-0.2 0.179 114.7 46.8-109.9 15.1 19.7 79.7 0.8 505 77 D H X + 0 0 81 -3,-2.4 3,-0.8 -5,-0.2 -1,-0.2 -0.202 59.4 150.1-145.8 45.7 16.2 81.1 0.5 506 78 D L T 3 S+ 0 0 13 -3,-0.3 3,-0.3 1,-0.2 -3,-0.1 0.703 77.2 51.5 -56.2 -17.1 14.5 79.4 3.4 507 79 D D T 3 S+ 0 0 145 1,-0.2 -1,-0.2 2,-0.1 3,-0.2 0.779 117.2 31.4 -90.3 -33.1 12.3 82.5 3.6 508 80 D N <> + 0 0 92 -3,-0.8 4,-2.9 1,-0.1 -1,-0.2 -0.256 69.0 134.1-126.2 47.3 11.1 82.8 -0.0 509 81 D L H > S+ 0 0 9 -3,-0.3 4,-3.1 2,-0.2 5,-0.3 0.942 73.0 58.0 -56.1 -51.7 10.9 79.2 -1.3 510 82 D K H > S+ 0 0 116 1,-0.3 4,-0.6 2,-0.2 3,-0.2 0.924 114.3 36.1 -45.1 -58.6 7.5 79.8 -2.8 511 83 D G H >4 S+ 0 0 40 1,-0.2 3,-0.8 2,-0.2 -1,-0.3 0.898 114.2 60.6 -63.7 -38.6 8.8 82.6 -5.0 512 84 D T H 3< S+ 0 0 42 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.874 118.5 26.6 -56.5 -41.0 12.0 80.7 -5.3 513 85 D F H 3X S+ 0 0 2 -4,-3.1 4,-0.6 -3,-0.2 -1,-0.2 0.231 85.7 110.3-110.7 12.4 10.3 77.7 -7.0 514 86 D A T << S+ 0 0 62 -3,-0.8 -1,-0.2 -4,-0.6 -2,-0.1 0.178 85.1 47.7 -70.8 18.0 7.3 79.6 -8.5 515 87 D A T >> S+ 0 0 62 -3,-0.1 4,-1.2 3,-0.1 3,-1.0 0.617 109.0 46.1-120.5 -47.5 9.0 78.9 -11.8 516 88 D L H 3> S+ 0 0 62 1,-0.2 4,-0.6 -4,-0.2 -2,-0.2 0.351 105.2 67.1 -79.2 3.5 9.8 75.1 -11.6 517 89 D S H 3X S+ 0 0 1 -4,-0.6 4,-0.6 2,-0.2 -1,-0.2 0.613 98.8 49.6 -93.3 -20.4 6.2 74.7 -10.3 518 90 D E H <>>S+ 0 0 124 -3,-1.0 4,-2.7 2,-0.2 5,-0.7 0.899 112.9 45.9 -78.9 -46.0 4.7 75.7 -13.7 519 91 D L H <>S+ 0 0 63 -4,-1.2 5,-0.8 1,-0.2 6,-0.3 0.823 113.4 48.5 -67.6 -35.6 6.9 73.3 -15.6 520 92 D H H <5S+ 0 0 51 -4,-0.6 6,-2.6 4,-0.2 -1,-0.2 0.729 120.8 35.4 -81.7 -21.5 6.3 70.4 -13.2 521 93 D C H <5S+ 0 0 22 -4,-0.6 -2,-0.2 4,-0.2 -3,-0.1 0.774 130.3 23.9 -98.0 -34.4 2.5 70.8 -13.2 522 94 D D T <5S+ 0 0 92 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.1 0.902 126.8 31.9 -99.9 -61.5 1.7 72.0 -16.8 523 95 D K T > - 0 0 86 -2,-0.3 3,-1.7 1,-0.1 4,-0.6 -0.790 20.2-122.1 -90.6 135.9 2.2 64.3 -9.2 528 100 D P H >> S+ 0 0 55 0, 0.0 3,-1.5 0, 0.0 4,-0.8 0.786 107.8 61.6 -38.8 -43.9 2.9 66.2 -5.9 529 101 D E H 3> S+ 0 0 61 1,-0.3 4,-1.7 2,-0.2 37,-0.0 0.810 89.8 66.0 -60.7 -35.0 3.8 63.0 -4.1 530 102 D N H <> S+ 0 0 25 -3,-1.7 4,-2.3 1,-0.2 -1,-0.3 0.784 96.0 61.5 -58.2 -25.5 6.7 62.1 -6.4 531 103 D F H X S+ 0 0 5 -4,-2.6 3,-1.6 2,-0.2 4,-1.1 0.978 108.5 45.5 -66.1 -59.6 13.1 64.5 -1.3 536 108 D N H 3X S+ 0 0 39 -4,-3.7 4,-1.3 1,-0.3 -2,-0.2 0.762 111.7 55.1 -60.8 -25.4 13.3 61.5 1.1 537 109 D V H 3X S+ 0 0 3 -4,-2.6 4,-0.9 -5,-0.2 -1,-0.3 0.687 101.8 57.5 -77.6 -21.9 15.8 59.9 -1.2 538 110 D L H < S- 0 0 36 -4,-2.9 3,-2.7 1,-0.2 4,-0.2 0.290 83.9-173.8-106.5 10.8 28.2 62.0 6.0 547 119 D G G >< S+ 0 0 19 -4,-1.2 3,-1.9 1,-0.3 -1,-0.2 0.044 71.2 4.9 37.0-128.5 27.8 59.0 8.4 548 120 D K G 3 S+ 0 0 151 1,-0.3 -1,-0.3 -149,-0.2 3,-0.2 0.535 122.7 71.2 -64.9 -6.8 27.7 60.0 12.1 549 121 D D G < S+ 0 0 119 -3,-2.7 -1,-0.3 1,-0.2 2,-0.2 0.262 82.3 73.9 -93.4 10.4 27.8 63.6 11.1 550 122 D F S < S- 0 0 0 -3,-1.9 -1,-0.2 -4,-0.2 5,-0.1 -0.576 80.4-176.1-116.2 61.6 24.3 63.3 9.8 551 123 D T > - 0 0 57 -2,-0.2 4,-2.3 -3,-0.2 3,-0.5 -0.158 43.2-106.5 -58.4 150.3 22.9 63.2 13.4 552 124 D P H > S+ 0 0 11 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.706 124.7 56.3 -53.8 -16.8 19.2 62.6 14.1 553 125 D E H > S+ 0 0 83 2,-0.2 4,-1.6 3,-0.1 -3,-0.0 0.891 106.1 47.4 -77.7 -45.5 19.2 66.3 14.9 554 126 D L H > S+ 0 0 18 -3,-0.5 4,-1.6 2,-0.2 -1,-0.1 0.842 114.8 45.7 -68.1 -33.3 20.6 67.4 11.6 555 127 D Q H X S+ 0 0 1 -4,-2.3 4,-2.0 2,-0.2 5,-0.3 0.935 101.9 65.0 -71.9 -44.9 18.2 65.2 9.7 556 128 D A H X S+ 0 0 8 -4,-1.5 4,-0.7 -5,-0.3 -2,-0.2 0.898 107.9 44.1 -39.4 -48.9 15.3 66.4 11.8 557 129 D S H >X S+ 0 0 5 -4,-1.6 3,-1.5 1,-0.2 4,-1.3 0.928 105.9 59.4 -61.9 -50.0 16.1 69.8 10.2 558 130 D Y H 3X S+ 0 0 7 -4,-1.6 4,-4.2 1,-0.3 5,-0.3 0.836 98.6 57.5 -52.6 -40.6 16.5 68.6 6.6 559 131 D Q H 3X S+ 0 0 13 -4,-2.0 4,-3.3 1,-0.3 -1,-0.3 0.826 101.7 58.4 -60.3 -32.9 13.0 67.1 6.4 560 132 D K H X S+ 0 0 3 -4,-1.8 3,-0.7 2,-0.2 4,-0.5 0.979 111.4 47.2 -61.8 -60.2 6.8 75.2 -3.1 569 141 D L H 3< S+ 0 0 26 -4,-2.1 3,-0.3 1,-0.3 -1,-0.2 0.804 116.3 45.9 -51.5 -33.2 7.0 73.0 -6.2 570 142 D A H >< S+ 0 0 27 -4,-1.6 3,-1.0 -5,-0.2 -1,-0.3 0.762 87.7 95.7 -82.2 -24.4 3.5 71.8 -5.5 571 143 D H H << S+ 0 0 103 -4,-1.5 2,-0.8 -3,-0.7 3,-0.4 0.761 82.1 49.2 -33.1 -52.5 2.3 75.3 -4.9 572 144 D K T 3< S+ 0 0 37 -4,-0.5 -1,-0.3 -3,-0.3 -51,-0.1 -0.268 79.3 103.7 -92.1 50.2 1.0 75.8 -8.4 573 145 D Y < 0 0 50 -3,-1.0 -1,-0.2 -2,-0.8 -2,-0.1 0.220 360.0 360.0-114.1 12.1 -1.1 72.6 -8.8 574 146 D H 0 0 223 -3,-0.4 -3,-0.0 -4,-0.1 0, 0.0 -0.689 360.0 360.0 -87.7 360.0 -4.6 74.0 -8.3