==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXYGEN TRANSPORT 13-MAR-96 1HAC . COMPND 2 MOLECULE: HEMOGLOBIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.A.SCHUMACHER,M.M.DIXON,R.KLUGER,R.T.JONES,R.G.BRENNAN . 574 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25142.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 470 81.9 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 . 15 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 18.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 332 57.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.3 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 3 1 1 1 2 0 0 1 2 0 3 3 1 1 3 7 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 V 0 0 99 0, 0.0 429,-0.1 0, 0.0 427,-0.1 0.000 360.0 360.0 360.0 -30.4 73.5 5.7 -4.2 2 2 A L - 0 0 14 428,-0.4 428,-0.0 122,-0.1 122,-0.0 0.996 360.0-159.4 67.1 77.8 75.0 2.8 -2.5 3 3 A S > - 0 0 35 1,-0.1 4,-2.8 4,-0.0 5,-0.2 -0.437 36.9-103.2 -73.5 158.4 77.6 4.0 -0.1 4 4 A P H > S+ 0 0 102 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.927 128.4 51.3 -45.9 -54.3 80.1 1.3 0.9 5 5 A A H >> S+ 0 0 50 1,-0.3 4,-1.6 2,-0.2 3,-0.5 0.949 107.9 53.9 -50.6 -53.9 78.2 1.0 4.1 6 6 A D H 3> S+ 0 0 8 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.875 106.5 48.8 -47.1 -50.3 75.1 0.7 2.1 7 7 A K H 3X S+ 0 0 52 -4,-2.8 4,-2.2 2,-0.2 -1,-0.3 0.904 107.5 60.0 -60.3 -39.2 76.5 -2.2 0.0 8 8 A T H < S+ 0 0 4 -4,-1.5 3,-1.8 -3,-0.4 -1,-0.2 0.908 78.2 156.4 -50.7 -48.7 67.9 -14.2 3.6 18 18 A G G >< - 0 0 48 -4,-1.4 3,-0.6 -3,-0.3 -1,-0.2 -0.354 68.2 -11.2 60.9-122.4 69.7 -17.2 2.1 19 19 A A G > S+ 0 0 92 1,-0.2 3,-1.0 -2,-0.2 4,-0.4 0.544 119.8 80.0 -88.9 -4.8 67.5 -19.8 0.6 20 20 A H G X> + 0 0 84 -3,-1.8 4,-1.6 1,-0.2 3,-0.7 0.767 63.6 103.3 -70.4 -15.7 64.3 -18.4 2.0 21 21 A A H <> S+ 0 0 10 -3,-0.6 4,-1.7 1,-0.3 -1,-0.2 0.701 77.1 52.6 -32.1 -38.7 64.6 -16.0 -0.9 22 22 A G H <> S+ 0 0 22 -3,-1.0 4,-1.4 2,-0.2 3,-0.3 0.989 109.7 46.8 -63.7 -60.1 61.9 -17.9 -2.7 23 23 A E H X> S+ 0 0 110 -3,-0.7 4,-3.0 -4,-0.4 3,-0.6 0.887 115.6 44.9 -41.4 -59.5 59.4 -17.7 0.3 24 24 A Y H 3X S+ 0 0 25 -4,-1.6 4,-3.0 2,-0.3 -1,-0.3 0.772 110.0 53.9 -61.3 -36.3 60.0 -14.0 0.8 25 25 A G H 3X S+ 0 0 3 -4,-1.7 4,-1.2 -5,-0.3 -1,-0.3 0.715 116.4 41.5 -73.0 -21.3 59.8 -13.2 -3.0 26 26 A A H < + 0 0 34 -4,-1.7 3,-1.8 -5,-0.3 4,-0.3 -0.752 67.2 174.7-129.2 83.3 47.4 -2.7 -3.4 37 37 A P G > S+ 0 0 71 0, 0.0 3,-2.0 0, 0.0 4,-0.4 0.771 73.5 79.9 -60.5 -24.8 44.9 -4.8 -5.8 38 38 A T G > S+ 0 0 45 1,-0.3 3,-0.7 2,-0.2 -5,-0.1 0.736 87.0 57.0 -51.7 -30.1 45.6 -2.2 -8.5 39 39 A T G X S+ 0 0 3 -3,-1.8 3,-1.5 -7,-0.3 -1,-0.3 0.663 87.6 75.1 -77.6 -21.1 48.8 -4.2 -9.2 40 40 A K G X S+ 0 0 80 -3,-2.0 3,-1.6 -4,-0.3 -1,-0.2 0.695 77.4 79.2 -65.6 -20.3 46.9 -7.5 -9.8 41 41 A T G < S+ 0 0 47 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.1 0.636 86.7 56.7 -64.7 -16.9 46.0 -6.0 -13.1 42 42 A Y G < S+ 0 0 38 -3,-1.5 -1,-0.3 1,-0.2 3,-0.2 0.520 102.2 55.9 -95.3 -5.3 49.4 -6.9 -14.6 43 43 A F X + 0 0 35 -3,-1.6 3,-0.9 -4,-0.2 -1,-0.2 -0.339 58.6 137.8-122.8 50.9 49.1 -10.7 -13.8 44 44 A P T 3 + 0 0 106 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.818 68.3 63.1 -62.8 -34.1 45.9 -11.7 -15.5 45 45 A H T 3 S+ 0 0 123 -3,-0.2 2,-0.3 2,-0.1 -2,-0.0 -0.017 99.2 80.0 -82.7 28.6 47.4 -14.9 -16.8 46 46 A F S < S- 0 0 49 -3,-0.9 2,-0.6 6,-0.0 -3,-0.1 -0.944 79.5-123.8-137.8 156.0 47.8 -16.1 -13.2 47 47 A D - 0 0 78 -2,-0.3 8,-0.3 1,-0.1 7,-0.1 -0.880 26.1-175.3 -92.2 122.8 46.0 -17.5 -10.3 48 48 A L + 0 0 47 -2,-0.6 -1,-0.1 6,-0.1 -15,-0.1 0.467 39.3 125.6-102.0 -4.1 46.6 -15.0 -7.6 49 49 A S S S- 0 0 68 1,-0.1 6,-0.2 2,-0.0 -2,-0.1 -0.035 74.4 -98.3 -53.2 158.6 44.8 -17.1 -4.8 50 50 A H S S+ 0 0 142 1,-0.2 5,-0.1 5,-0.0 -20,-0.1 0.910 116.3 41.2 -47.5 -67.9 46.7 -17.9 -1.6 51 51 A G S S+ 0 0 56 4,-0.0 -1,-0.2 2,-0.0 5,-0.1 0.869 88.7 152.0 -49.7 -43.8 48.1 -21.5 -2.1 52 52 A S > - 0 0 8 1,-0.1 4,-0.5 3,-0.1 -4,-0.0 0.576 38.9-167.8 -2.9 124.2 49.0 -20.6 -5.5 53 53 A A H > S+ 0 0 67 2,-0.2 4,-2.4 3,-0.1 5,-0.2 0.681 84.7 64.5 -86.9 -38.4 51.7 -22.2 -7.2 54 54 A Q H > S+ 0 0 91 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.889 106.7 44.8 -60.1 -39.9 51.9 -19.8 -10.2 55 55 A V H > S+ 0 0 11 -8,-0.3 4,-3.1 2,-0.2 -1,-0.2 0.878 109.1 55.3 -70.6 -42.1 52.9 -16.9 -7.8 56 56 A K H X S+ 0 0 123 -4,-0.5 4,-1.9 1,-0.2 5,-0.2 0.936 107.3 51.9 -55.2 -47.7 55.4 -19.0 -5.9 57 57 A G H X S+ 0 0 40 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.923 113.4 42.0 -54.6 -50.6 57.0 -19.7 -9.3 58 58 A H H X S+ 0 0 61 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.852 108.5 61.3 -68.6 -33.4 57.2 -16.0 -10.1 59 59 A G H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 -1,-0.2 0.847 104.2 49.2 -60.0 -39.1 58.3 -15.2 -6.4 60 60 A K H X S+ 0 0 132 -4,-1.9 4,-3.2 -3,-0.2 -1,-0.2 0.895 107.1 55.4 -66.8 -42.8 61.4 -17.3 -6.9 61 61 A K H X S+ 0 0 140 -4,-1.4 4,-1.9 -5,-0.2 -2,-0.2 0.928 111.8 43.5 -56.3 -48.0 62.1 -15.6 -10.1 62 62 A V H X S+ 0 0 29 -4,-2.3 4,-2.4 2,-0.2 5,-0.3 0.950 113.4 50.2 -61.1 -53.0 62.0 -12.1 -8.3 63 63 A A H X S+ 0 0 1 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.937 109.1 52.6 -51.0 -52.5 64.1 -13.4 -5.4 64 64 A D H X S+ 0 0 99 -4,-3.2 4,-2.8 1,-0.2 -1,-0.2 0.913 110.8 47.8 -49.4 -48.0 66.7 -14.7 -7.8 65 65 A A H X S+ 0 0 28 -4,-1.9 4,-1.8 2,-0.3 -1,-0.2 0.880 106.5 53.9 -62.2 -45.4 66.9 -11.4 -9.5 66 66 A L H X S+ 0 0 13 -4,-2.4 4,-2.4 1,-0.2 3,-0.3 0.935 111.7 52.9 -57.6 -40.9 67.2 -9.4 -6.3 67 67 A T H >X S+ 0 0 62 -4,-2.8 4,-2.1 -5,-0.3 3,-0.6 0.976 105.6 45.6 -59.1 -62.1 70.0 -11.8 -5.8 68 68 A N H 3X S+ 0 0 67 -4,-2.8 4,-1.7 1,-0.3 -1,-0.2 0.752 115.6 52.2 -56.4 -20.1 71.9 -11.4 -9.1 69 69 A A H 3< S+ 0 0 0 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.853 104.4 53.1 -82.9 -37.7 71.5 -7.6 -8.5 70 70 A V H X< S+ 0 0 10 -4,-2.4 3,-1.0 -3,-0.6 -2,-0.2 0.847 109.8 52.7 -63.4 -35.4 72.9 -7.7 -4.9 71 71 A A H 3< S+ 0 0 48 -4,-2.1 2,-1.2 1,-0.3 3,-0.4 0.999 119.6 29.9 -58.9 -73.8 75.8 -9.4 -6.4 72 72 A H T >< S+ 0 0 91 -4,-1.7 3,-1.5 1,-0.2 -1,-0.3 -0.282 76.9 141.4 -83.5 45.7 76.5 -6.9 -9.1 73 73 A V T < S+ 0 0 11 -2,-1.2 3,-0.5 -3,-1.0 -1,-0.2 0.720 70.2 62.6 -58.8 -19.4 75.2 -4.2 -6.8 74 74 A D T 3 S+ 0 0 129 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.727 119.1 18.7 -79.7 -27.0 78.0 -2.3 -8.3 75 75 A D <> + 0 0 69 -3,-1.5 4,-2.1 -6,-0.2 3,-0.4 -0.392 66.2 148.7-144.4 65.0 76.6 -2.5 -11.9 76 76 A M H > + 0 0 11 -3,-0.5 4,-1.1 1,-0.2 5,-0.1 0.762 66.3 74.0 -70.0 -23.5 73.0 -3.3 -11.8 77 77 A P H 4 S+ 0 0 80 0, 0.0 4,-0.4 0, 0.0 3,-0.3 0.951 112.3 27.6 -57.0 -43.3 72.4 -1.2 -15.1 78 78 A N H >4 S+ 0 0 113 -3,-0.4 3,-1.1 1,-0.2 4,-0.3 0.881 114.6 65.9 -79.0 -40.6 74.1 -4.0 -17.1 79 79 A A H 3< S+ 0 0 18 -4,-2.1 -1,-0.2 1,-0.2 -3,-0.2 0.611 114.9 29.7 -55.9 -12.4 73.0 -6.6 -14.5 80 80 A L T 3X S+ 0 0 7 -4,-1.1 4,-3.3 -3,-0.3 5,-0.3 0.437 74.0 123.9-134.9 7.7 69.3 -6.0 -15.5 81 81 A S H <> S+ 0 0 55 -3,-1.1 4,-2.1 -4,-0.4 5,-0.2 0.801 82.1 48.4 -37.6 -41.4 69.3 -4.9 -19.2 82 82 A A H > S+ 0 0 72 -4,-0.3 4,-2.9 2,-0.2 -1,-0.2 0.998 112.9 40.9 -63.3 -70.1 66.9 -7.7 -19.9 83 83 A L H > S+ 0 0 58 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.870 113.9 59.2 -47.3 -39.0 64.3 -7.2 -17.2 84 84 A S H X S+ 0 0 3 -4,-3.3 4,-2.6 1,-0.2 5,-0.4 0.955 107.3 43.5 -57.2 -52.8 64.6 -3.5 -17.9 85 85 A D H X>S+ 0 0 65 -4,-2.1 5,-1.6 -5,-0.3 4,-1.5 0.946 115.6 50.8 -58.6 -43.7 63.6 -3.9 -21.4 86 86 A L H <>S+ 0 0 56 -4,-2.9 5,-3.0 3,-0.2 6,-0.3 0.851 114.1 41.3 -64.7 -39.4 60.8 -6.3 -20.4 87 87 A H H <>S+ 0 0 41 -4,-3.1 6,-1.8 -5,-0.2 5,-0.8 0.961 124.8 34.9 -75.9 -47.4 59.4 -4.1 -17.7 88 88 A A H <5S+ 0 0 0 -4,-2.6 4,-0.5 48,-0.3 -3,-0.2 0.998 131.5 21.9 -68.3 -70.1 59.6 -0.8 -19.7 89 89 A H T <5S+ 0 0 83 -4,-1.5 -3,-0.2 -5,-0.4 -4,-0.1 0.945 132.2 32.8 -70.5 -52.8 59.0 -1.8 -23.3 90 90 A K T - 0 0 7 -2,-0.2 3,-2.0 1,-0.2 4,-0.4 -0.508 22.5-130.0 -68.5 130.7 53.7 2.0 -14.4 95 95 A P G >> S+ 0 0 35 0, 0.0 4,-0.6 0, 0.0 3,-0.5 0.631 103.2 69.6 -55.0 -14.6 56.7 3.2 -12.5 96 96 A V G >4 S+ 0 0 33 1,-0.2 3,-0.8 2,-0.2 4,-0.4 0.883 86.9 66.4 -69.0 -43.1 54.5 3.8 -9.5 97 97 A N G <> S+ 0 0 16 -3,-2.0 4,-1.9 1,-0.2 3,-0.3 0.582 90.3 64.8 -53.3 -19.6 54.1 0.0 -8.9 98 98 A F H <> S+ 0 0 18 -3,-0.5 4,-2.9 -4,-0.4 5,-0.3 0.949 97.3 54.7 -73.5 -44.4 57.8 -0.4 -8.1 99 99 A K H S+ 0 0 32 -4,-0.4 4,-1.7 -3,-0.3 -1,-0.2 0.890 111.7 46.4 -92.8 -37.3 54.6 -0.6 -3.8 101 101 A L H X S+ 0 0 37 -4,-1.9 4,-1.5 2,-0.2 5,-0.2 0.940 109.4 52.6 -71.2 -47.9 56.6 -3.8 -4.3 102 102 A S H X S+ 0 0 20 -4,-2.9 4,-3.0 1,-0.3 -1,-0.2 0.897 109.7 51.9 -50.8 -41.5 59.7 -2.5 -2.7 103 103 A H H X S+ 0 0 19 -4,-0.7 4,-1.4 -5,-0.3 -1,-0.3 0.860 110.0 47.3 -64.4 -45.3 57.6 -1.5 0.3 104 104 A C H X S+ 0 0 0 -4,-1.7 4,-0.5 2,-0.2 -1,-0.2 0.602 112.4 50.4 -78.0 -2.7 56.1 -5.0 0.5 105 105 A L H X S+ 0 0 8 -4,-1.5 4,-3.3 -3,-0.2 5,-0.2 0.881 109.3 50.2 -93.4 -45.0 59.6 -6.5 0.2 106 106 A L H X S+ 0 0 5 -4,-3.0 4,-2.6 -5,-0.2 -2,-0.2 0.859 111.0 49.3 -47.0 -55.2 60.9 -4.3 3.0 107 107 A V H X S+ 0 0 0 -4,-1.4 4,-0.8 2,-0.2 -1,-0.2 0.694 111.8 50.4 -59.7 -28.1 57.9 -5.4 5.2 108 108 A T H X S+ 0 0 0 -4,-0.5 4,-1.3 2,-0.2 -2,-0.2 0.955 111.9 46.1 -80.4 -50.6 58.7 -9.1 4.3 109 109 A L H >< S+ 0 0 6 -4,-3.3 3,-1.1 1,-0.3 4,-0.4 0.939 114.1 47.7 -48.7 -61.4 62.5 -8.7 5.2 110 110 A A H >< S+ 0 0 1 -4,-2.6 3,-1.1 1,-0.3 -1,-0.3 0.866 108.1 58.8 -49.5 -40.2 61.6 -6.9 8.5 111 111 A A H 3< S+ 0 0 4 -4,-0.8 -1,-0.3 1,-0.3 -2,-0.2 0.786 115.0 34.3 -67.3 -24.2 59.1 -9.7 9.0 112 112 A H T << S+ 0 0 35 -4,-1.3 -1,-0.3 -3,-1.1 -2,-0.2 0.275 115.0 54.8-117.3 16.5 61.8 -12.2 8.9 113 113 A L <> + 0 0 5 -3,-1.1 4,-2.4 -4,-0.4 3,-0.2 -0.257 50.4 151.2-145.5 58.0 64.8 -10.4 10.5 114 114 A P T 4 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.875 79.9 44.0 -52.3 -54.4 64.1 -9.0 13.9 115 115 A A T 4 S+ 0 0 86 1,-0.2 3,-0.0 3,-0.0 -2,-0.0 0.878 125.1 39.1 -62.1 -30.4 67.5 -9.1 15.4 116 116 A E T 4 S+ 0 0 86 -3,-0.2 2,-1.7 1,-0.1 -1,-0.2 0.562 85.1 91.3 -99.4 -14.2 68.8 -7.7 12.1 117 117 A F < + 0 0 1 -4,-2.4 -1,-0.1 -7,-0.2 -4,-0.1 -0.457 57.7 167.1 -90.0 71.6 66.3 -5.0 10.7 118 118 A T > - 0 0 65 -2,-1.7 4,-2.4 1,-0.1 5,-0.3 -0.271 56.7-102.4 -72.6 151.5 67.9 -1.9 12.4 119 119 A P H > S+ 0 0 17 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.900 125.2 50.7 -57.1 1.0 67.0 1.7 11.5 120 120 A A H > S+ 0 0 37 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.978 113.8 41.4 -95.3 -50.0 70.5 1.7 9.4 121 121 A V H > S+ 0 0 17 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.815 109.7 59.4 -68.3 -36.9 69.8 -1.6 7.5 122 122 A H H X S+ 0 0 2 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.887 110.6 45.0 -57.4 -39.0 66.2 -0.5 7.0 123 123 A A H X S+ 0 0 9 -4,-1.0 4,-2.6 -5,-0.3 -2,-0.2 0.928 110.9 47.4 -72.4 -53.1 67.7 2.4 5.3 124 124 A S H X S+ 0 0 4 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.940 113.7 50.3 -56.7 -47.0 70.3 0.7 3.1 125 125 A L H X S+ 0 0 4 -4,-2.6 4,-1.6 1,-0.2 5,-0.3 0.920 108.8 52.8 -57.7 -44.5 67.8 -1.9 2.0 126 126 A D H X S+ 0 0 22 -4,-1.5 4,-1.3 -5,-0.3 -1,-0.2 0.914 110.0 48.8 -59.4 -43.5 65.4 0.9 1.2 127 127 A K H X S+ 0 0 52 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.894 110.1 49.2 -64.2 -44.3 68.1 2.7 -1.0 128 128 A F H X S+ 0 0 4 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.768 106.8 53.1 -65.4 -33.9 69.1 -0.4 -3.0 129 129 A L H X S+ 0 0 8 -4,-1.6 4,-3.0 2,-0.2 -1,-0.2 0.857 110.4 50.4 -71.8 -34.4 65.6 -1.5 -4.0 130 130 A A H X S+ 0 0 27 -4,-1.3 4,-2.7 -5,-0.3 -2,-0.2 0.879 108.6 52.1 -67.3 -37.5 65.1 2.1 -5.2 131 131 A S H X S+ 0 0 28 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.954 111.1 47.0 -59.4 -50.2 68.3 1.6 -7.1 132 132 A V H X S+ 0 0 13 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.916 111.2 50.6 -55.8 -50.3 66.9 -1.5 -8.5 133 133 A S H X S+ 0 0 17 -4,-3.0 4,-1.0 1,-0.2 -1,-0.2 0.882 105.3 57.0 -59.1 -42.7 63.7 0.2 -9.4 134 134 A T H >< S+ 0 0 83 -4,-2.7 3,-1.2 2,-0.2 -1,-0.2 0.961 111.0 43.0 -51.6 -58.3 65.5 3.1 -11.2 135 135 A V H >< S+ 0 0 15 -4,-1.9 3,-2.4 1,-0.3 4,-0.5 0.921 108.6 57.2 -51.4 -55.5 67.2 0.7 -13.5 136 136 A L H 3< S+ 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21.5 208 66 B K H X S+ 0 0 117 -4,-1.0 4,-1.2 -3,-0.3 -2,-0.2 0.881 112.4 50.8 -56.8 -46.6 52.5 11.9 20.6 209 67 B V H >X S+ 0 0 34 -4,-2.4 4,-2.5 2,-0.2 3,-1.0 0.968 110.8 43.2 -58.9 -60.3 52.0 10.6 17.1 210 68 B L H 3X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.3 5,-0.3 0.886 109.4 61.4 -55.1 -37.4 51.0 7.0 17.8 211 69 B G H 3X S+ 0 0 25 -4,-2.5 4,-0.9 -5,-0.3 -1,-0.3 0.858 106.1 45.4 -58.2 -35.2 48.8 8.5 20.5 212 70 B A H XX S+ 0 0 24 -4,-1.2 4,-3.2 -3,-1.0 3,-0.6 0.914 108.8 58.2 -72.6 -42.7 47.0 10.3 17.8 213 71 B F H 3X S+ 0 0 16 -4,-2.5 4,-4.3 1,-0.2 -2,-0.2 0.866 104.4 49.6 -51.6 -41.8 47.0 7.0 15.8 214 72 B S H 3X S+ 0 0 39 -4,-2.5 4,-0.6 2,-0.2 -1,-0.2 0.795 110.8 50.0 -68.5 -32.8 45.1 5.2 18.5 215 73 B D H XX S+ 0 0 93 -4,-0.9 4,-1.0 -3,-0.6 3,-0.7 0.954 117.1 40.2 -70.4 -52.2 42.5 7.9 18.6 216 74 B G H >< S+ 0 0 0 -4,-3.2 3,-1.5 1,-0.3 -2,-0.2 0.940 111.7 57.2 -61.2 -45.9 42.2 7.7 14.9 217 75 B L H 3< S+ 0 0 18 -4,-4.3 3,-0.5 -5,-0.3 -1,-0.3 0.771 106.3 52.7 -55.4 -23.9 42.4 4.0 15.1 218 76 B A H << S+ 0 0 66 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.758 111.1 43.4 -85.3 -22.9 39.5 4.3 17.4 219 77 B H X< + 0 0 86 -3,-1.5 3,-1.5 -4,-1.0 -1,-0.2 -0.262 60.6 146.1-121.8 50.8 37.3 6.4 15.1 220 78 B L G > S+ 0 0 17 -3,-0.5 3,-1.2 1,-0.3 -1,-0.2 0.922 70.9 64.9 -44.8 -52.6 37.8 4.7 11.7 221 79 B D G 3 S+ 0 0 138 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.767 120.8 16.5 -40.8 -41.9 34.1 5.6 10.9 222 80 B N G X> + 0 0 77 -3,-1.5 4,-1.1 -6,-0.2 3,-0.6 -0.458 65.9 161.6-141.8 69.7 35.0 9.3 11.0 223 81 B L H <> S+ 0 0 13 -3,-1.2 4,-1.9 1,-0.2 5,-0.1 0.865 71.4 66.3 -54.9 -40.0 38.6 10.0 10.8 224 82 B K H 34 S+ 0 0 151 1,-0.2 -1,-0.2 2,-0.2 -2,-0.0 0.848 95.3 55.5 -51.2 -43.5 38.1 13.7 9.8 225 83 B G H X4 S+ 0 0 42 -3,-0.6 3,-1.1 1,-0.1 -1,-0.2 0.974 111.6 46.7 -52.8 -56.1 36.6 14.7 13.1 226 84 B T H 3< S+ 0 0 39 -4,-1.1 2,-0.8 1,-0.3 4,-0.4 0.943 109.5 45.2 -55.6 -66.2 39.7 13.4 14.8 227 85 B F T 3X S+ 0 0 10 -4,-1.9 4,-2.6 1,-0.2 -1,-0.3 0.172 84.3 127.4 -74.8 31.9 42.7 14.8 12.9 228 86 B A H <> 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5,-0.1 -0.774 80.0-105.7-132.1 174.8 56.8 6.9 -32.7 482 51 D P H > S+ 0 0 48 0, 0.0 4,-4.4 0, 0.0 5,-0.3 0.933 124.4 43.2 -60.2 -54.1 56.0 10.4 -31.7 483 52 D D H > S+ 0 0 136 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.856 113.7 53.0 -61.3 -38.2 54.9 11.3 -35.2 484 53 D A H > S+ 0 0 25 2,-0.2 4,-1.1 3,-0.1 -1,-0.2 0.953 117.9 37.1 -60.7 -48.1 53.0 8.0 -35.3 485 54 D V H >< S+ 0 0 1 -4,-2.8 3,-1.3 -6,-0.3 -2,-0.2 0.982 114.4 52.3 -67.5 -60.6 51.3 8.8 -32.1 486 55 D M H 3< S+ 0 0 51 -4,-4.4 -1,-0.2 1,-0.3 -2,-0.2 0.752 117.7 42.7 -50.0 -25.9 50.9 12.5 -32.7 487 56 D G H 3< S+ 0 0 59 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.621 80.9 116.1 -99.1 -18.4 49.2 11.5 -36.0 488 57 D N S+ 0 0 95 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.702 97.0 59.0 -62.6 -27.8 43.4 9.4 -35.6 490 59 D K H > S+ 0 0 105 -14,-0.4 4,-1.8 2,-0.2 5,-0.2 0.819 108.5 49.1 -74.4 -28.5 42.1 7.3 -32.6 491 60 D V H > S+ 0 0 2 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.956 111.8 45.2 -74.1 -48.7 44.3 9.5 -30.6 492 61 D K H X S+ 0 0 107 -4,-2.0 4,-0.9 1,-0.2 -36,-0.3 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0.954 74.6 50.3 -62.2 -54.6 34.0 19.0 -9.7 513 82 D K H <> S+ 0 0 133 -3,-0.5 4,-1.0 1,-0.3 -1,-0.2 0.950 115.4 43.1 -47.0 -55.4 33.4 15.9 -7.6 514 83 D G H >4 S+ 0 0 37 1,-0.2 3,-0.9 2,-0.2 4,-0.3 0.932 113.6 53.8 -57.1 -48.1 29.9 15.8 -8.7 515 84 D T H 3< S+ 0 0 35 -4,-3.7 3,-0.3 1,-0.2 -2,-0.2 0.890 117.0 33.1 -57.4 -42.5 31.0 16.6 -12.3 516 85 D F H 3X S+ 0 0 6 -4,-3.3 4,-2.9 1,-0.2 3,-0.3 0.351 80.9 112.8 -99.8 6.0 33.5 13.7 -12.6 517 86 D A H S+ 0 0 102 -4,-0.3 4,-1.8 -3,-0.3 -1,-0.2 0.840 114.5 49.0 -61.9 -42.0 31.1 8.7 -13.4 519 88 D L H > S+ 0 0 62 -3,-0.3 4,-3.4 1,-0.2 5,-0.3 0.950 104.7 60.0 -66.1 -43.7 34.5 9.1 -15.1 520 89 D S H X>S+ 0 0 4 -4,-2.9 4,-2.1 1,-0.3 5,-0.6 0.792 105.6 50.3 -51.7 -31.2 36.1 8.5 -11.8 521 90 D E H X>S+ 0 0 64 -4,-0.8 5,-1.5 -5,-0.3 4,-0.8 0.952 110.7 45.4 -74.6 -50.2 34.4 5.1 -11.9 522 91 D L H X>S+ 0 0 69 -4,-1.8 5,-2.9 1,-0.2 4,-0.9 0.972 119.4 44.7 -52.6 -55.3 35.5 4.2 -15.3 523 92 D H H <5S+ 0 0 44 -4,-3.4 6,-2.0 3,-0.2 -1,-0.2 0.795 124.8 25.9 -59.6 -42.7 39.0 5.3 -14.4 524 93 D C H X5S+ 0 0 0 -4,-2.1 4,-1.0 -5,-0.3 -3,-0.2 0.928 127.5 35.0 -90.7 -61.7 39.5 3.8 -11.0 525 94 D D H < - 0 0 41 -2,-0.2 3,-3.2 1,-0.2 4,-0.4 -0.597 18.2-128.4 -74.4 136.8 47.0 5.4 -11.2 531 100 D P T >> S+ 0 0 28 0, 0.0 3,-1.6 0, 0.0 4,-0.9 0.772 106.0 72.9 -52.4 -27.8 45.9 8.8 -10.0 532 101 D E H >> S+ 0 0 55 1,-0.3 4,-1.3 2,-0.2 3,-0.6 0.858 87.8 64.2 -58.1 -31.8 49.4 10.0 -10.6 533 102 D N H <> S+ 0 0 12 -3,-3.2 4,-2.2 1,-0.2 -1,-0.3 0.758 94.3 57.5 -66.9 -18.8 48.6 9.8 -14.2 534 103 D F H <> S+ 0 0 20 -3,-1.6 4,-2.3 -4,-0.4 -1,-0.2 0.838 103.7 51.2 -78.3 -31.0 46.0 12.5 -14.0 535 104 D R H X S+ 0 0 33 -4,-2.2 4,-2.1 1,-0.2 3,-0.6 0.961 109.6 48.9 -68.8 -50.9 47.9 14.7 -18.0 538 107 D G H 3X S+ 0 0 3 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.708 111.4 54.2 -58.5 -22.7 46.7 18.1 -16.6 539 108 D N H 3X S+ 0 0 38 -4,-0.9 4,-2.2 -3,-0.4 -1,-0.2 0.812 106.5 48.9 -86.9 -29.6 50.4 19.2 -16.7 540 109 D V H < S- 0 0 23 -4,-2.4 3,-1.6 -5,-0.2 -2,-0.2 0.506 76.3-175.6 -89.1 -9.5 49.4 31.1 -26.3 550 119 D G G >< S+ 0 0 18 -4,-1.6 3,-3.5 1,-0.3 -1,-0.2 -0.090 70.5 4.1 49.1-147.8 52.9 32.3 -25.7 551 120 D K G 3 S+ 0 0 189 1,-0.3 -1,-0.3 -151,-0.3 -150,-0.1 0.698 122.5 72.5 -39.6 -33.6 53.3 35.5 -23.6 552 121 D E G < S+ 0 0 94 -3,-1.6 2,-1.3 1,-0.2 -1,-0.3 0.675 81.4 70.4 -58.9 -22.0 49.6 35.5 -23.1 553 122 D F S < S+ 0 0 0 -3,-3.5 -1,-0.2 -7,-0.2 -3,-0.1 -0.608 78.8 179.4 -95.3 70.0 49.7 32.5 -20.6 554 123 D T > - 0 0 46 -2,-1.3 4,-2.4 1,-0.1 5,-0.1 -0.152 44.3 -95.3 -63.2 176.2 51.4 34.6 -17.9 555 124 D P H > S+ 0 0 18 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.843 125.4 53.0 -64.3 -39.9 52.2 33.0 -14.6 556 125 D P H > S+ 0 0 70 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.895 109.4 50.5 -65.2 -40.2 49.0 34.2 -12.9 557 126 D V H > S+ 0 0 21 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.933 109.4 51.2 -60.2 -46.1 47.1 32.6 -15.7 558 127 D Q H X S+ 0 0 0 -4,-2.4 4,-3.6 1,-0.2 -1,-0.2 0.923 107.4 52.9 -55.1 -50.1 49.1 29.4 -15.2 559 128 D A H X S+ 0 0 8 -4,-2.5 4,-2.4 1,-0.3 -1,-0.2 0.834 106.6 51.5 -55.1 -40.8 48.3 29.3 -11.6 560 129 D A H X S+ 0 0 2 -4,-1.7 4,-2.3 2,-0.2 -1,-0.3 0.911 113.5 45.8 -64.3 -40.3 44.6 29.6 -12.2 561 130 D Y H X S+ 0 0 8 -4,-2.2 4,-3.2 2,-0.2 5,-0.3 0.944 107.8 56.4 -68.9 -39.2 45.0 26.7 -14.5 562 131 D Q H X S+ 0 0 12 -4,-3.6 4,-2.7 1,-0.2 5,-0.2 0.926 106.7 51.9 -54.2 -46.8 47.1 24.8 -12.0 563 132 D K H X S+ 0 0 86 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.968 113.3 44.3 -53.2 -56.5 44.2 25.2 -9.6 564 133 D V H X S+ 0 0 3 -4,-2.3 4,-3.3 1,-0.2 5,-0.3 0.965 111.2 49.4 -52.7 -62.2 41.8 23.8 -12.1 565 134 D V H X S+ 0 0 9 -4,-3.2 4,-1.8 1,-0.2 -1,-0.2 0.888 112.7 50.4 -45.9 -44.3 43.8 20.9 -13.4 566 135 D A H X S+ 0 0 46 -4,-2.7 4,-2.3 -5,-0.3 3,-0.4 0.958 108.7 49.8 -65.2 -49.4 44.4 19.8 -9.8 567 136 D G H X S+ 0 0 7 -4,-2.9 4,-2.9 1,-0.3 -1,-0.2 0.928 110.5 52.3 -54.2 -43.7 40.8 20.0 -8.8 568 137 D V H X S+ 0 0 10 -4,-3.3 4,-3.0 -5,-0.3 -1,-0.3 0.869 108.0 52.6 -57.6 -38.0 40.0 17.9 -11.8 569 138 D A H X S+ 0 0 10 -4,-1.8 4,-2.1 -3,-0.4 -1,-0.2 0.899 110.4 43.7 -66.7 -46.8 42.6 15.4 -10.7 570 139 D N H X S+ 0 0 76 -4,-2.3 4,-0.7 2,-0.2 -2,-0.2 0.889 113.6 55.0 -63.6 -42.3 41.2 14.9 -7.2 571 140 D A H >< S+ 0 0 5 -4,-2.9 3,-1.0 -5,-0.3 4,-0.3 0.951 108.1 46.4 -55.1 -52.7 37.9 14.8 -8.8 572 141 D L H 3< S+ 0 0 25 -4,-3.0 3,-0.4 1,-0.2 -1,-0.2 0.901 115.4 48.5 -61.1 -34.5 39.0 12.0 -11.1 573 142 D A H >< S+ 0 0 6 -4,-2.1 3,-1.5 1,-0.2 4,-0.5 0.319 74.4 106.9 -93.0 9.6 40.6 10.1 -8.2 574 143 D H G X< S+ 0 0 96 -3,-1.0 3,-1.2 -4,-0.7 -1,-0.2 0.806 70.6 62.9 -32.2 -58.3 37.7 10.3 -5.8 575 144 D K G 3 S+ 0 0 93 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.661 98.9 59.7 -66.6 -8.0 36.8 6.5 -6.2 576 145 D Y G < 0 0 80 -3,-1.5 -1,-0.3 -52,-0.0 -2,-0.2 0.675 360.0 360.0 -94.4 -22.4 40.2 5.7 -4.8 577 146 D H < 0 0 128 -3,-1.2 -299,-0.0 -4,-0.5 -300,-0.0 -0.593 360.0 360.0 -88.7 360.0 39.5 7.5 -1.5