==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 31-OCT-12 4HSX . COMPND 2 MOLECULE: DEHALOPEROXIDASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: AMPHITRITE ORNATA; . AUTHOR M.K.THOMPSON,A.PLUMMER,S.FRANZEN . 274 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14755.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 208 75.9 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 . 4 1.5 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 . 2 0.7 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 . 6 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 56.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 0 2 0 0 0 3 1 0 0 0 0 2 0 4 1 0 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 . 2 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 G > 0 0 62 0, 0.0 4,-2.3 0, 0.0 115,-0.2 0.000 360.0 360.0 360.0-167.1 -15.0 21.6 -13.4 2 2 A F H > + 0 0 22 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.892 360.0 52.3 -58.3 -44.2 -13.7 18.3 -11.9 3 3 A K H > S+ 0 0 118 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.913 110.7 47.7 -62.6 -43.5 -17.0 17.4 -10.2 4 4 A Q H > S+ 0 0 110 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.893 107.7 56.8 -62.1 -39.1 -18.9 17.8 -13.5 5 5 A D H X S+ 0 0 6 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.891 103.7 52.6 -59.6 -39.9 -16.3 15.7 -15.3 6 6 A I H X S+ 0 0 3 -4,-2.0 4,-3.0 1,-0.2 -1,-0.2 0.918 111.3 47.9 -58.9 -43.5 -16.9 12.9 -12.8 7 7 A A H X S+ 0 0 50 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.903 111.5 49.7 -63.4 -42.5 -20.6 13.2 -13.7 8 8 A T H X S+ 0 0 34 -4,-2.9 4,-1.0 2,-0.2 -2,-0.2 0.950 114.5 43.7 -58.9 -50.7 -19.9 13.3 -17.5 9 9 A I H >< S+ 0 0 1 -4,-2.8 3,-0.9 1,-0.2 7,-0.3 0.952 114.2 49.9 -63.5 -47.3 -17.7 10.2 -17.2 10 10 A R H >< S+ 0 0 93 -4,-3.0 3,-1.2 1,-0.2 -1,-0.2 0.834 101.2 63.7 -59.6 -33.9 -20.1 8.3 -15.0 11 11 A G H 3< S+ 0 0 69 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.830 123.7 17.7 -62.9 -31.7 -23.0 9.1 -17.3 12 12 A D T + 0 0 18 -3,-1.2 4,-3.2 1,-0.3 5,-0.2 0.882 68.1 49.7 -54.7 -55.3 -18.9 5.1 -18.0 14 14 A R H > S+ 0 0 100 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.867 112.9 46.6 -60.0 -40.8 -18.3 2.1 -20.3 15 15 A T H > S+ 0 0 59 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.931 116.3 42.4 -67.8 -50.9 -17.7 4.2 -23.3 16 16 A Y H X S+ 0 0 29 -4,-2.4 4,-2.9 -7,-0.3 5,-0.3 0.903 113.9 54.0 -59.6 -40.1 -15.2 6.6 -21.6 17 17 A A H X S+ 0 0 0 -4,-3.2 4,-2.4 -5,-0.3 5,-0.2 0.938 112.3 42.7 -62.6 -47.5 -13.6 3.7 -19.8 18 18 A Q H X S+ 0 0 26 -4,-2.4 4,-2.5 -5,-0.2 5,-0.2 0.921 116.2 48.4 -62.9 -45.8 -12.9 1.8 -23.1 19 19 A D H X S+ 0 0 60 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.911 115.2 43.0 -65.6 -40.2 -11.8 4.9 -25.0 20 20 A I H X S+ 0 0 1 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.904 113.4 51.1 -74.4 -40.7 -9.5 6.1 -22.3 21 21 A F H X S+ 0 0 2 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.933 112.1 47.4 -59.9 -44.8 -8.0 2.7 -21.6 22 22 A L H X S+ 0 0 9 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.897 108.8 55.2 -66.2 -35.4 -7.4 2.2 -25.4 23 23 A A H X S+ 0 0 23 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.913 108.2 50.0 -60.7 -41.6 -5.8 5.7 -25.5 24 24 A F H X S+ 0 0 7 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.950 112.5 44.8 -58.1 -53.8 -3.5 4.6 -22.8 25 25 A L H < S+ 0 0 1 -4,-2.4 7,-0.2 1,-0.2 -2,-0.2 0.853 113.4 51.7 -62.4 -34.1 -2.5 1.4 -24.5 26 26 A N H < S+ 0 0 100 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.884 113.5 43.1 -72.1 -36.9 -2.1 3.2 -27.8 27 27 A K H < S+ 0 0 83 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.826 130.4 26.5 -73.2 -35.0 0.2 5.8 -26.3 28 28 A Y S >< S+ 0 0 53 -4,-2.4 3,-2.4 -5,-0.2 4,-0.3 -0.661 70.3 171.8-129.4 73.6 2.2 3.2 -24.3 29 29 A P G > S+ 0 0 81 0, 0.0 3,-1.7 0, 0.0 4,-0.3 0.797 72.7 68.1 -63.8 -25.9 1.9 -0.0 -26.2 30 30 A D G > S+ 0 0 125 1,-0.3 3,-1.2 2,-0.1 4,-0.1 0.770 87.1 70.4 -63.6 -17.1 4.4 -1.8 -24.1 31 31 A E G X S+ 0 0 11 -3,-2.4 3,-1.7 1,-0.2 -1,-0.3 0.696 77.3 78.8 -72.1 -15.4 1.9 -1.6 -21.2 32 32 A R G X S+ 0 0 42 -3,-1.7 3,-2.5 -4,-0.3 6,-0.3 0.782 73.7 79.3 -63.5 -21.6 -0.3 -4.1 -23.0 33 33 A R G < S+ 0 0 142 -3,-1.2 -1,-0.3 1,-0.3 3,-0.2 0.741 84.4 61.7 -57.7 -23.9 2.0 -6.9 -21.7 34 34 A Y G < S+ 0 0 77 -3,-1.7 2,-0.5 1,-0.2 -1,-0.3 0.575 99.9 57.2 -76.3 -10.5 0.2 -6.6 -18.3 35 35 A F X> + 0 0 48 -3,-2.5 3,-2.5 -4,-0.2 4,-0.7 -0.767 68.3 178.2-122.0 77.2 -3.0 -7.6 -19.9 36 36 A K G >4 S+ 0 0 165 -2,-0.5 3,-0.5 1,-0.3 -1,-0.1 0.761 77.6 55.9 -63.4 -27.8 -2.1 -11.0 -21.4 37 37 A N G 34 S+ 0 0 84 1,-0.2 -1,-0.3 -3,-0.1 15,-0.1 0.479 104.8 53.5 -78.1 -6.7 -5.6 -11.6 -22.8 38 38 A Y G X4 S+ 0 0 15 -3,-2.5 3,-1.3 -6,-0.3 -1,-0.2 0.507 80.7 113.6-102.0 -9.1 -5.6 -8.3 -24.7 39 39 A V T << S+ 0 0 82 -4,-0.7 3,-0.1 -3,-0.5 -6,-0.0 -0.384 85.5 8.4 -62.2 133.5 -2.3 -9.0 -26.6 40 40 A G T 3 S+ 0 0 75 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.672 99.7 120.5 75.4 15.7 -2.8 -9.4 -30.3 41 41 A K < - 0 0 56 -3,-1.3 -1,-0.2 4,-0.0 -3,-0.0 -0.949 59.2-127.1-120.6 135.5 -6.5 -8.4 -30.4 42 42 A S > - 0 0 70 -2,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.218 34.0-102.6 -66.9 166.8 -8.0 -5.6 -32.4 43 43 A D H > S+ 0 0 62 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.892 124.0 50.5 -59.5 -42.0 -10.2 -3.1 -30.6 44 44 A Q H > S+ 0 0 137 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.898 109.3 50.4 -68.5 -34.6 -13.3 -4.7 -32.0 45 45 A E H >4 S+ 0 0 88 2,-0.2 3,-0.6 1,-0.2 4,-0.4 0.928 109.9 51.6 -63.1 -45.3 -12.2 -8.2 -30.8 46 46 A L H >< S+ 0 0 0 -4,-2.7 3,-2.0 1,-0.2 6,-0.3 0.932 105.8 54.2 -55.7 -45.5 -11.5 -6.7 -27.3 47 47 A K H 3< S+ 0 0 81 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.764 103.5 57.7 -62.1 -23.8 -15.0 -5.2 -27.3 48 48 A S T << S+ 0 0 95 -4,-1.1 2,-0.5 -3,-0.6 -1,-0.3 0.511 89.2 89.7 -80.0 -9.7 -16.4 -8.8 -28.0 49 49 A M S X> S- 0 0 37 -3,-2.0 4,-1.4 -4,-0.4 3,-1.0 -0.825 72.1-145.8 -93.7 124.0 -14.7 -10.1 -24.8 50 50 A A H 3> S+ 0 0 87 -2,-0.5 4,-2.3 1,-0.3 5,-0.2 0.858 97.6 52.7 -54.9 -42.3 -16.8 -9.9 -21.7 51 51 A K H 3> S+ 0 0 150 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.769 101.1 60.9 -72.1 -24.2 -13.9 -9.2 -19.4 52 52 A F H <> S+ 0 0 0 -3,-1.0 4,-2.4 -6,-0.3 5,-0.3 0.969 112.1 36.4 -62.5 -52.9 -12.6 -6.3 -21.5 53 53 A G H X S+ 0 0 4 -4,-1.4 4,-2.3 -7,-0.3 5,-0.2 0.939 120.5 48.0 -66.1 -39.2 -15.8 -4.3 -21.0 54 54 A D H X S+ 0 0 61 -4,-2.3 4,-2.4 -5,-0.3 -2,-0.2 0.951 113.6 48.3 -68.3 -47.4 -16.3 -5.5 -17.4 55 55 A H H X S+ 0 0 60 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.924 114.0 46.1 -40.9 -68.5 -12.5 -4.7 -16.5 56 56 A T H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.3 5,-0.2 0.925 113.2 48.2 -56.7 -49.4 -12.6 -1.2 -18.0 57 57 A E H X S+ 0 0 64 -4,-2.3 4,-2.7 -5,-0.3 -1,-0.2 0.931 112.0 48.1 -63.9 -43.4 -15.8 -0.3 -16.4 58 58 A K H X S+ 0 0 129 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.875 111.0 52.1 -64.1 -38.2 -14.8 -1.5 -13.0 59 59 A V H X S+ 0 0 43 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.949 113.5 43.2 -56.6 -50.8 -11.4 0.3 -13.2 60 60 A F H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.830 109.4 56.9 -73.6 -31.0 -13.1 3.5 -14.1 61 61 A N H X S+ 0 0 59 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.942 111.2 43.8 -58.7 -48.7 -15.9 3.1 -11.5 62 62 A L H X S+ 0 0 43 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.926 111.8 53.6 -62.7 -41.5 -13.2 2.8 -8.8 63 63 A M H X S+ 0 0 21 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.908 109.4 48.6 -60.1 -41.8 -11.3 5.7 -10.3 64 64 A M H X S+ 0 0 1 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.863 109.9 51.5 -66.6 -36.7 -14.5 7.9 -10.2 65 65 A E H X S+ 0 0 66 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.927 111.7 46.4 -67.4 -38.5 -15.1 7.0 -6.6 66 66 A V H X S+ 0 0 3 -4,-2.7 4,-0.9 1,-0.2 10,-0.3 0.926 114.1 49.3 -63.9 -44.1 -11.5 7.9 -5.6 67 67 A A H >< S+ 0 0 0 -4,-2.7 3,-0.7 -5,-0.2 6,-0.2 0.910 111.1 48.8 -60.1 -44.5 -11.9 11.2 -7.6 68 68 A D H 3< S+ 0 0 63 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.830 109.9 51.8 -71.7 -28.3 -15.2 12.0 -5.9 69 69 A R H 3< S+ 0 0 111 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.615 91.7 100.6 -80.2 -13.7 -13.8 11.3 -2.4 70 70 A A << - 0 0 11 -4,-0.9 2,-0.5 -3,-0.7 3,-0.1 -0.271 68.3-137.9 -66.1 156.6 -10.8 13.6 -3.0 71 71 A T B > S-A 74 0A 53 3,-2.0 3,-2.2 1,-0.2 141,-0.1 -0.985 85.3 -16.9-112.7 123.3 -10.8 17.2 -1.7 72 72 A D T 3 S- 0 0 63 -2,-0.5 -1,-0.2 1,-0.3 140,-0.1 0.879 130.2 -52.9 46.0 46.4 -9.4 19.7 -4.2 73 73 A C T 3 S+ 0 0 5 -6,-0.2 -1,-0.3 1,-0.2 53,-0.2 0.595 110.1 125.3 68.4 15.3 -7.9 16.8 -6.2 74 74 A V B < -A 71 0A 30 -3,-2.2 -3,-2.0 135,-0.1 -1,-0.2 -0.911 52.8-145.2-105.5 111.2 -6.1 15.3 -3.2 75 75 A P - 0 0 13 0, 0.0 2,-0.2 0, 0.0 -5,-0.1 -0.336 21.9 -94.3 -76.2 159.9 -7.2 11.7 -2.8 76 76 A L >> - 0 0 74 -10,-0.3 4,-2.0 1,-0.1 3,-0.5 -0.481 24.7-133.1 -65.0 136.7 -7.6 9.8 0.4 77 77 A A H 3> S+ 0 0 77 1,-0.2 4,-2.7 -2,-0.2 5,-0.2 0.875 108.2 60.8 -58.1 -35.1 -4.5 7.8 1.5 78 78 A S H 3> S+ 0 0 73 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.883 103.7 49.1 -61.5 -38.6 -6.9 4.9 2.1 79 79 A D H <> S+ 0 0 12 -3,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.902 110.1 50.6 -67.6 -41.0 -7.9 4.9 -1.5 80 80 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.936 108.8 52.7 -59.0 -41.8 -4.2 5.0 -2.6 81 81 A N H X S+ 0 0 66 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.902 103.8 56.2 -63.6 -39.6 -3.6 2.0 -0.3 82 82 A T H X S+ 0 0 67 -4,-2.0 4,-1.3 1,-0.2 -1,-0.2 0.934 109.5 47.4 -52.0 -48.6 -6.4 0.0 -1.9 83 83 A L H < S+ 0 0 17 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.861 113.1 47.6 -64.4 -37.9 -4.7 0.5 -5.2 84 84 A V H < S+ 0 0 20 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.890 113.0 47.3 -67.9 -42.0 -1.3 -0.5 -3.9 85 85 A Q H < S+ 0 0 122 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.626 80.4 115.8 -81.5 -12.7 -2.5 -3.6 -2.1 86 86 A M >< - 0 0 48 -4,-1.3 3,-2.2 -5,-0.2 4,-0.1 -0.328 66.3-138.2 -57.8 131.1 -4.6 -5.0 -5.0 87 87 A K G > S+ 0 0 154 1,-0.3 3,-1.8 2,-0.2 4,-0.2 0.880 103.3 63.3 -62.0 -28.4 -3.1 -8.3 -6.0 88 88 A Q G 3 S+ 0 0 122 1,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.618 106.2 44.9 -66.9 -15.5 -3.7 -7.3 -9.6 89 89 A H G X S+ 0 0 40 -3,-2.2 3,-1.7 1,-0.1 -1,-0.3 0.200 78.2 114.3-110.0 15.3 -1.3 -4.3 -9.1 90 90 A S T < S+ 0 0 103 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.725 80.7 40.1 -70.1 -22.7 1.5 -6.2 -7.3 91 91 A S T 3 S+ 0 0 81 -4,-0.2 -1,-0.3 -3,-0.1 2,-0.1 0.357 96.3 103.5-105.3 11.2 4.1 -5.8 -10.0 92 92 A L < - 0 0 33 -3,-1.7 45,-0.4 -8,-0.1 2,-0.3 -0.420 51.3-156.5 -87.8 163.1 3.3 -2.2 -10.9 93 93 A T >> - 0 0 62 44,-0.2 3,-1.5 43,-0.1 4,-1.0 -0.828 39.3 -95.1-127.0 172.6 5.2 0.9 -10.1 94 94 A T H 3> S+ 0 0 28 -2,-0.3 4,-2.6 1,-0.3 3,-0.3 0.820 119.4 68.2 -62.0 -27.5 4.1 4.5 -9.9 95 95 A G H 3> S+ 0 0 15 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.824 94.1 57.7 -57.7 -34.2 5.4 5.0 -13.5 96 96 A N H <> S+ 0 0 13 -3,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.916 110.8 43.0 -61.6 -44.7 2.6 2.7 -14.7 97 97 A F H X S+ 0 0 24 -4,-1.0 4,-2.4 -3,-0.3 -2,-0.2 0.863 109.8 55.9 -67.4 -39.7 0.1 5.1 -13.1 98 98 A E H X S+ 0 0 102 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.944 109.0 47.6 -57.6 -46.9 1.9 8.2 -14.3 99 99 A K H X S+ 0 0 73 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.904 108.5 55.3 -63.3 -41.5 1.6 6.9 -17.9 100 100 A F H X S+ 0 0 27 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.935 111.3 43.8 -55.0 -48.9 -2.1 6.2 -17.4 101 101 A F H X S+ 0 0 12 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.857 109.3 55.6 -69.5 -34.9 -2.8 9.7 -16.3 102 102 A V H X S+ 0 0 56 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.946 111.7 45.0 -57.1 -46.9 -0.7 11.3 -19.0 103 103 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.899 112.1 52.1 -62.7 -41.7 -2.8 9.4 -21.5 104 104 A L H X S+ 0 0 1 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.926 112.4 44.8 -59.6 -47.4 -6.1 10.3 -19.7 105 105 A V H X S+ 0 0 6 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.917 112.0 52.0 -68.8 -38.9 -5.2 14.0 -19.8 106 106 A E H X S+ 0 0 90 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.919 109.5 50.6 -59.9 -44.0 -4.1 13.9 -23.4 107 107 A Y H X S+ 0 0 45 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.933 110.7 49.3 -58.1 -46.5 -7.4 12.2 -24.3 108 108 A M H >< S+ 0 0 2 -4,-2.3 3,-0.7 1,-0.2 5,-0.4 0.930 110.7 49.1 -61.0 -43.2 -9.3 15.0 -22.4 109 109 A R H 3< S+ 0 0 143 -4,-2.7 3,-0.4 1,-0.2 -1,-0.2 0.834 115.0 45.0 -68.5 -28.1 -7.4 17.7 -24.2 110 110 A A H 3< S+ 0 0 84 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.562 92.7 85.6 -86.4 -8.5 -8.0 16.1 -27.6 111 111 A S S << S- 0 0 40 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.1 0.681 87.3-132.1 -76.5 -18.0 -11.7 15.4 -27.1 112 112 A G S S+ 0 0 82 -3,-0.4 2,-0.3 -4,-0.4 -1,-0.1 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5,-0.2 0.913 111.1 52.8 -65.6 -42.0 -3.1 17.4 -10.7 123 123 A F H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 -1,-0.2 0.929 110.3 49.5 -56.0 -46.3 -5.3 14.6 -9.3 124 124 A G H X S+ 0 0 2 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.912 110.2 49.4 -59.3 -44.2 -3.0 12.1 -11.1 125 125 A K H X S+ 0 0 108 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.925 113.8 46.1 -59.9 -45.5 0.1 13.7 -9.7 126 126 A N H X S+ 0 0 19 -4,-2.8 4,-2.1 -53,-0.2 -2,-0.2 0.877 111.5 51.5 -69.0 -33.7 -1.4 13.7 -6.2 127 127 A L H X S+ 0 0 6 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.928 108.5 50.9 -67.5 -42.7 -2.5 10.1 -6.5 128 128 A V H X S+ 0 0 16 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.931 109.3 52.1 -59.2 -44.5 1.0 9.0 -7.7 129 129 A S H X S+ 0 0 80 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.922 112.3 46.4 -49.4 -50.3 2.4 10.8 -4.5 130 130 A A H X S+ 0 0 19 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.855 107.8 55.0 -69.6 -36.0 -0.1 8.9 -2.4 131 131 A L H <>S+ 0 0 0 -4,-2.5 5,-2.5 2,-0.2 4,-0.2 0.921 109.8 47.7 -62.4 -43.9 0.7 5.5 -4.1 132 132 A S H ><5S+ 0 0 71 -4,-2.4 3,-1.8 3,-0.2 -2,-0.2 0.931 109.5 52.3 -66.4 -40.3 4.4 6.0 -3.3 133 133 A S H 3<5S+ 0 0 109 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.888 106.5 55.4 -58.8 -35.7 3.6 6.9 0.3 134 134 A A T 3<5S- 0 0 28 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.416 131.8 -91.4 -81.1 5.4 1.5 3.7 0.6 135 135 A G T < 5S+ 0 0 54 -3,-1.8 2,-0.2 1,-0.3 -3,-0.2 0.426 75.0 144.0 109.6 -1.9 4.5 1.7 -0.5 136 136 A M < 0 0 13 -5,-2.5 -1,-0.3 1,-0.2 -43,-0.1 -0.547 360.0 360.0 -71.1 138.1 4.4 1.4 -4.3 137 137 A K 0 0 208 -45,-0.4 -44,-0.2 -2,-0.2 -1,-0.2 0.557 360.0 360.0 -78.5 360.0 7.9 1.5 -5.8 138 !* 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 0.0 139 1 B G > 0 0 64 0, 0.0 4,-2.4 0, 0.0 115,-0.2 0.000 360.0 360.0 360.0-170.5 1.4 32.0 -3.8 140 2 B F H > + 0 0 21 1,-0.2 4,-1.6 2,-0.2 114,-0.0 0.909 360.0 51.4 -59.5 -47.4 0.2 30.1 -0.7 141 3 B K H > S+ 0 0 120 1,-0.2 4,-1.1 2,-0.2 3,-0.3 0.921 112.9 45.3 -61.9 -42.6 3.5 28.2 -0.1 142 4 B Q H > S+ 0 0 121 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.883 105.0 62.7 -69.5 -33.3 5.5 31.5 -0.2 143 5 B D H X S+ 0 0 7 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.853 97.4 57.8 -57.6 -35.2 3.0 33.2 2.0 144 6 B I H X S+ 0 0 2 -4,-1.6 4,-2.6 -3,-0.3 -1,-0.2 0.931 107.6 47.2 -59.6 -43.7 3.9 30.6 4.7 145 7 B A H X S+ 0 0 49 -4,-1.1 4,-1.8 -3,-0.2 -2,-0.2 0.896 110.2 52.9 -64.1 -41.8 7.5 31.8 4.5 146 8 B T H < S+ 0 0 39 -4,-2.4 4,-0.5 2,-0.2 -2,-0.2 0.950 112.2 44.4 -56.6 -49.6 6.4 35.5 4.6 147 9 B I H >< S+ 0 0 0 -4,-2.7 3,-1.7 1,-0.2 7,-0.3 0.942 111.9 52.1 -61.5 -47.7 4.4 34.9 7.8 148 10 B R H >< S+ 0 0 101 -4,-2.6 3,-0.9 1,-0.3 -1,-0.2 0.807 101.5 63.0 -61.2 -28.2 7.2 32.9 9.4 149 11 B G T 3< S+ 0 0 68 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.595 124.4 15.0 -74.2 -13.5 9.6 35.7 8.6 150 12 B D T <> S+ 0 0 83 -3,-1.7 4,-2.3 -4,-0.5 -1,-0.3 -0.292 85.4 152.6-146.6 52.4 7.7 38.1 10.9 151 13 B L H <> + 0 0 16 -3,-0.9 4,-3.1 1,-0.2 5,-0.3 0.867 64.1 51.0 -69.7 -43.1 5.6 35.7 12.8 152 14 B R H > S+ 0 0 88 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.904 114.0 46.6 -62.9 -38.2 4.9 37.5 16.1 153 15 B T H > S+ 0 0 59 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.949 116.6 42.3 -69.2 -47.3 3.8 40.6 14.4 154 16 B Y H X S+ 0 0 21 -4,-2.3 4,-2.8 -7,-0.3 5,-0.3 0.918 114.2 52.9 -64.0 -40.4 1.5 38.9 11.8 155 17 B A H X S+ 0 0 0 -4,-3.1 4,-2.4 -5,-0.2 5,-0.2 0.934 113.5 42.6 -60.7 -49.5 0.2 36.5 14.5 156 18 B Q H X S+ 0 0 24 -4,-2.3 4,-2.7 -5,-0.3 5,-0.2 0.932 114.8 49.5 -64.2 -43.8 -0.8 39.4 16.8 157 19 B D H X S+ 0 0 58 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.910 114.6 43.7 -69.0 -37.6 -2.2 41.6 14.1 158 20 B I H X S+ 0 0 1 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.912 113.9 50.2 -71.2 -39.7 -4.4 38.8 12.7 159 21 B F H X S+ 0 0 22 -4,-2.4 4,-2.8 -5,-0.3 5,-0.2 0.923 111.1 49.3 -64.4 -40.8 -5.5 37.7 16.1 160 22 B L H X S+ 0 0 6 -4,-2.7 4,-2.9 -5,-0.2 5,-0.3 0.910 108.3 54.3 -63.4 -38.2 -6.4 41.3 16.9 161 23 B A H X S+ 0 0 32 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.917 110.5 47.4 -58.8 -44.1 -8.3 41.5 13.6 162 24 B F H X S+ 0 0 9 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.945 113.3 45.7 -59.7 -54.0 -10.3 38.5 14.7 163 25 B L H < S+ 0 0 4 -4,-2.8 -2,-0.2 1,-0.2 7,-0.2 0.871 114.1 48.4 -63.5 -37.6 -11.1 39.7 18.2 164 26 B N H < S+ 0 0 98 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.875 114.3 46.0 -71.2 -36.4 -12.1 43.2 17.0 165 27 B K H < S+ 0 0 92 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.847 129.1 26.0 -68.5 -35.3 -14.3 41.7 14.3 166 28 B Y S >< S+ 0 0 49 -4,-2.2 3,-2.4 -5,-0.2 4,-0.3 -0.632 70.8 170.6-129.8 70.4 -15.9 39.2 16.7 167 29 B P G > S+ 0 0 57 0, 0.0 3,-1.9 0, 0.0 4,-0.2 0.829 73.7 64.3 -62.8 -26.8 -15.6 40.7 20.2 168 30 B D G > S+ 0 0 125 1,-0.3 3,-1.6 2,-0.2 4,-0.1 0.696 84.3 76.1 -73.8 -9.1 -17.8 38.0 21.8 169 31 B E G X S+ 0 0 14 -3,-2.4 3,-1.8 1,-0.3 -1,-0.3 0.664 74.6 81.8 -67.3 -15.1 -15.1 35.4 20.9 170 32 B R G X S+ 0 0 62 -3,-1.9 3,-1.9 -4,-0.3 6,-0.3 0.721 72.9 76.2 -58.6 -21.4 -13.2 36.8 23.8 171 33 B R G < S+ 0 0 158 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.708 85.9 61.0 -69.0 -12.6 -15.3 34.7 26.1 172 34 B Y G < S+ 0 0 80 -3,-1.8 -1,-0.3 -4,-0.1 2,-0.2 0.577 106.6 56.6 -84.9 -8.9 -13.3 31.6 25.0 173 35 B F S < S- 0 0 84 -3,-1.9 2,-0.4 -4,-0.2 4,-0.1 -0.484 84.1-113.5-113.7-178.5 -10.2 33.3 26.4 174 36 B K S S- 0 0 174 -2,-0.2 -3,-0.1 1,-0.1 -2,-0.1 -0.972 83.4 -2.7-122.4 133.2 -9.2 34.7 29.8 175 37 B N S S+ 0 0 119 -2,-0.4 -1,-0.1 1,-0.1 -5,-0.0 0.653 92.3 109.3 75.5 13.1 -8.5 38.4 30.6 176 38 B Y > + 0 0 15 -6,-0.3 3,-0.9 -3,-0.0 -1,-0.1 0.688 48.1 95.3 -94.0 -23.6 -9.0 39.9 27.2 177 39 B V T 3 S+ 0 0 94 1,-0.2 3,-0.1 -7,-0.2 -9,-0.0 -0.284 82.4 28.9 -69.6 152.8 -12.2 41.8 27.6 178 40 B G T 3 S+ 0 0 72 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.675 97.6 111.7 79.7 22.9 -12.1 45.5 28.5 179 41 B K < - 0 0 74 -3,-0.9 -1,-0.2 4,-0.0 2,-0.1 -0.961 59.3-133.1-133.7 140.6 -8.7 46.1 26.8 180 42 B S > - 0 0 59 -2,-0.4 4,-2.6 -3,-0.1 5,-0.2 -0.349 40.9 -97.0 -75.7 169.2 -7.5 48.0 23.7 181 43 B D H > S+ 0 0 59 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.880 126.0 49.6 -53.1 -47.6 -5.0 46.4 21.2 182 44 B Q H > S+ 0 0 129 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.872 109.8 51.5 -67.5 -36.7 -2.0 48.1 22.9 183 45 B E H >4 S+ 0 0 105 2,-0.2 3,-0.5 1,-0.2 4,-0.2 0.927 111.0 48.4 -60.5 -47.3 -3.2 46.8 26.3 184 46 B L H >< S+ 0 0 6 -4,-2.6 3,-1.9 1,-0.2 6,-0.3 0.934 107.7 55.2 -58.3 -47.2 -3.5 43.3 25.0 185 47 B K H 3< S+ 0 0 65 -4,-2.5 -1,-0.2 1,-0.3 6,-0.2 0.716 105.9 51.0 -66.5 -21.4 -0.0 43.4 23.3 186 48 B S T << S+ 0 0 110 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.317 84.6 112.6 -96.8 8.2 1.7 44.3 26.6 187 49 B M S < S- 0 0 44 -3,-1.9 4,-0.5 -4,-0.2 3,-0.2 -0.493 79.4-117.1 -67.2 154.7 0.1 41.4 28.5 188 50 B A S S+ 0 0 87 1,-0.2 4,-0.3 -2,-0.1 -1,-0.1 0.846 106.0 25.5 -59.3 -41.4 2.5 38.8 29.6 189 51 B K S > S+ 0 0 111 2,-0.1 4,-2.4 3,-0.1 5,-0.2 0.458 94.6 90.5-109.2 -3.3 1.0 35.9 27.5 190 52 B F H > S+ 0 0 1 -6,-0.3 4,-2.5 2,-0.2 5,-0.2 0.968 94.8 35.8 -65.1 -56.3 -0.8 37.5 24.6 191 53 B G H > S+ 0 0 0 -4,-0.5 4,-2.6 -7,-0.2 -1,-0.2 0.928 117.8 53.1 -65.1 -40.2 2.0 37.6 22.0 192 54 B D H > S+ 0 0 54 -4,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.901 110.7 45.4 -64.3 -41.3 3.4 34.3 23.2 193 55 B H H X S+ 0 0 108 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.933 112.5 51.7 -71.6 -40.2 0.2 32.4 22.9 194 56 B T H X S+ 0 0 5 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.894 109.0 52.3 -58.6 -39.7 -0.6 34.0 19.5 195 57 B E H X S+ 0 0 49 -4,-2.6 4,-2.9 -5,-0.2 -1,-0.2 0.922 107.4 50.0 -62.3 -43.5 2.8 32.9 18.3 196 58 B K H X S+ 0 0 148 -4,-2.1 4,-2.0 1,-0.2 5,-0.2 0.910 111.1 50.6 -63.5 -38.4 2.3 29.3 19.4 197 59 B V H X S+ 0 0 83 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.950 115.2 41.7 -59.7 -51.9 -1.1 29.3 17.5 198 60 B F H X S+ 0 0 2 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.839 107.7 60.5 -73.0 -29.1 0.5 30.6 14.3 199 61 B N H X S+ 0 0 73 -4,-2.9 4,-1.6 -5,-0.2 -1,-0.2 0.952 113.2 38.9 -57.6 -48.5 3.6 28.4 14.6 200 62 B L H X S+ 0 0 49 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.923 112.7 55.4 -68.3 -41.9 1.2 25.4 14.5 201 63 B M H X S+ 0 0 19 -4,-2.8 4,-2.6 1,-0.3 -1,-0.2 0.905 108.0 49.4 -58.8 -41.2 -1.1 27.0 11.9 202 64 B M H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.3 0.862 109.3 52.7 -66.7 -35.9 1.9 27.5 9.6 203 65 B E H X S+ 0 0 76 -4,-1.6 4,-2.2 -5,-0.2 -2,-0.2 0.900 110.2 47.7 -57.3 -48.5 2.9 23.9 10.1 204 66 B V H X S+ 0 0 2 -4,-2.6 4,-0.7 2,-0.2 10,-0.3 0.933 113.5 47.7 -61.9 -44.7 -0.6 22.7 9.2 205 67 B A H >< S+ 0 0 1 -4,-2.6 3,-0.6 -5,-0.2 6,-0.2 0.899 112.3 50.0 -60.2 -42.1 -0.5 24.9 6.1 206 68 B D H 3< S+ 0 0 59 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.837 109.6 49.8 -71.1 -30.3 3.0 23.7 5.2 207 69 B R H 3< S+ 0 0 96 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.579 94.3 101.3 -81.4 -11.8 2.0 20.0 5.5 208 70 B A << - 0 0 11 -4,-0.7 2,-0.4 -3,-0.6 -3,-0.0 -0.282 64.3-143.6 -67.6 158.2 -1.1 20.6 3.3 209 71 B T B > S-B 212 0B 61 3,-1.8 3,-2.2 1,-0.1 -135,-0.1 -0.998 84.6 -10.4-119.1 127.2 -1.3 19.6 -0.4 210 72 B D T 3 S- 0 0 59 -2,-0.4 -1,-0.1 1,-0.3 -136,-0.1 0.878 130.7 -56.3 53.0 38.3 -3.2 22.0 -2.6 211 73 B C T 3 S+ 0 0 10 1,-0.2 -1,-0.3 -6,-0.2 53,-0.2 0.625 109.6 127.5 70.5 14.4 -4.5 23.8 0.5 212 74 B V B < -B 209 0B 21 -3,-2.2 -3,-1.8 -140,-0.1 -1,-0.2 -0.901 53.2-141.0-104.0 112.0 -5.9 20.5 1.9 213 75 B P - 0 0 10 0, 0.0 2,-0.2 0, 0.0 -5,-0.1 -0.342 24.6 -94.5 -70.7 159.1 -4.6 19.9 5.5 214 76 B L > - 0 0 72 -10,-0.3 4,-2.0 1,-0.1 3,-0.3 -0.437 25.2-129.5 -67.1 140.5 -3.7 16.5 6.8 215 77 B A H > S+ 0 0 78 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.859 109.5 58.1 -57.4 -37.8 -6.4 14.6 8.6 216 78 B S H > S+ 0 0 75 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.877 104.4 50.1 -65.0 -35.2 -3.9 14.0 11.5 217 79 B D H > S+ 0 0 13 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.915 111.6 48.8 -67.4 -40.8 -3.4 17.7 11.9 218 80 B A H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.916 109.5 52.4 -61.3 -44.4 -7.3 18.2 12.0 219 81 B N H X S+ 0 0 73 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.926 108.0 51.0 -62.9 -41.3 -7.6 15.5 14.6 220 82 B T H X S+ 0 0 72 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.927 109.9 49.9 -57.6 -45.4 -5.0 17.1 16.8 221 83 B L H < S+ 0 0 18 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.850 112.9 46.2 -62.9 -36.6 -6.8 20.4 16.6 222 84 B V H < S+ 0 0 22 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.873 115.7 46.0 -70.4 -40.0 -10.2 18.7 17.5 223 85 B Q H < S+ 0 0 126 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.664 80.5 114.3 -84.9 -11.2 -8.7 16.7 20.4 224 86 B M >< - 0 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