==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-JUL-10 3O0Q . COMPND 2 MOLECULE: RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR K.-M.LARSSON,D.T.LOGAN,P.NORDLUND . 1234 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46601.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 842 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.2 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 . 50 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 142 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 449 36.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.5 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 5 3 8 1 4 2 8 0 4 4 1 2 1 1 1 0 1 2 0 0 0 0 0 0 0 2 0 RESIDUES PER ALPHA HELIX . 4 0 4 4 0 4 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 . 3 10 4 3 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 . 13 0 2 0 0 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 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 M 0 0 44 0, 0.0 346,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 161.5 -84.6 -66.7 34.5 2 2 A K >> - 0 0 115 1,-0.1 4,-1.5 344,-0.1 3,-0.6 -0.355 360.0-119.8 -66.1 149.9 -81.2 -66.5 32.8 3 3 A L H 3> S+ 0 0 3 1,-0.2 4,-2.8 343,-0.2 5,-0.2 0.878 113.6 63.3 -58.1 -38.5 -81.2 -66.7 29.0 4 4 A S H 3> S+ 0 0 48 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.868 102.1 49.7 -54.2 -40.0 -79.1 -69.9 29.3 5 5 A D H <> S+ 0 0 68 -3,-0.6 4,-1.3 2,-0.2 -1,-0.2 0.906 110.9 48.5 -66.6 -42.9 -81.9 -71.6 31.1 6 6 A L H X S+ 0 0 10 -4,-1.5 4,-0.9 1,-0.2 -2,-0.2 0.876 107.6 55.5 -66.1 -38.0 -84.4 -70.6 28.5 7 7 A I H >X S+ 0 0 2 -4,-2.8 4,-2.9 1,-0.2 3,-1.1 0.929 104.5 54.8 -56.5 -44.2 -82.1 -71.8 25.7 8 8 A S H 3< S+ 0 0 73 -4,-1.7 4,-0.5 1,-0.3 -1,-0.2 0.830 104.8 53.2 -59.9 -36.0 -82.0 -75.2 27.4 9 9 A R H 3< S+ 0 0 164 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.716 123.7 25.9 -71.0 -21.2 -85.8 -75.5 27.3 10 10 A W H X< S+ 0 0 68 -3,-1.1 3,-1.7 -4,-0.9 -2,-0.2 0.653 97.6 82.6-117.1 -22.4 -85.9 -74.8 23.6 11 11 A I T 3< S+ 0 0 22 -4,-2.9 -3,-0.1 1,-0.3 -2,-0.1 0.788 97.1 44.0 -66.1 -30.0 -82.6 -75.9 22.0 12 12 A D T 3 S+ 0 0 129 -4,-0.5 2,-0.7 -5,-0.2 -1,-0.3 0.314 89.2 103.9 -97.5 7.4 -83.5 -79.6 21.7 13 13 A V < - 0 0 66 -3,-1.7 -3,-0.0 71,-0.0 -4,-0.0 -0.825 65.7-146.6 -88.9 116.9 -87.0 -78.8 20.4 14 14 A E - 0 0 115 -2,-0.7 3,-0.1 1,-0.1 -2,-0.1 -0.471 24.5 -92.8 -83.6 154.5 -87.0 -79.4 16.6 15 15 A P - 0 0 11 0, 0.0 -1,-0.1 0, 0.0 477,-0.1 -0.302 50.7 -92.8 -63.7 150.3 -89.1 -77.4 14.2 16 16 A S > - 0 0 35 475,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.074 35.3-107.3 -50.5 158.7 -92.6 -78.8 13.3 17 17 A K H > S+ 0 0 178 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.884 123.2 57.8 -57.5 -36.9 -92.9 -81.0 10.3 18 18 A N H > S+ 0 0 40 1,-0.2 4,-1.3 2,-0.2 3,-0.2 0.929 107.5 45.0 -59.9 -46.8 -94.6 -78.0 8.6 19 19 A A H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.880 107.8 58.8 -62.4 -39.0 -91.5 -75.8 9.2 20 20 A Q H X S+ 0 0 34 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.830 101.1 55.7 -63.7 -31.9 -89.2 -78.6 8.0 21 21 A I H X S+ 0 0 97 -4,-1.6 4,-2.2 -3,-0.2 -1,-0.2 0.932 109.4 46.6 -62.4 -46.4 -91.0 -78.6 4.7 22 22 A I H X S+ 0 0 15 -4,-1.3 4,-1.8 2,-0.2 5,-0.5 0.915 113.2 49.0 -62.2 -46.4 -90.3 -74.9 4.3 23 23 A L H X>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 4,-2.3 0.939 112.7 46.2 -60.1 -49.7 -86.6 -75.4 5.3 24 24 A R H <5S+ 0 0 108 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.893 111.1 55.4 -61.0 -39.3 -86.0 -78.3 2.9 25 25 A D H <5S- 0 0 91 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.861 135.0 -13.4 -63.7 -40.9 -87.7 -76.3 0.1 26 26 A R H <5S+ 0 0 62 -4,-1.8 -3,-0.2 -3,-0.1 -2,-0.2 0.473 125.0 58.0-149.7 2.3 -85.6 -73.2 0.2 27 27 A Y T <5S+ 0 0 3 -4,-2.3 -3,-0.2 -5,-0.5 -4,-0.1 0.821 78.2 89.0-103.1 -42.9 -83.4 -72.7 3.3 28 28 A F S - 0 0 35 4,-2.3 3,-2.1 -2,-0.3 6,-0.0 -0.320 46.9 -88.3 -82.6 175.1 -74.0 -78.0 -3.7 32 32 A L T 3 S+ 0 0 121 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.756 128.8 58.6 -57.3 -25.4 -73.9 -77.3 -7.5 33 33 A D T 3 S- 0 0 139 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.630 118.4-110.5 -80.4 -13.8 -75.1 -80.8 -8.1 34 34 A G S < S+ 0 0 35 -3,-2.1 2,-0.2 1,-0.4 -2,-0.1 0.397 70.9 141.4 98.6 -2.7 -78.3 -80.2 -6.1 35 35 A N - 0 0 98 1,-0.1 -4,-2.3 -5,-0.0 -1,-0.4 -0.496 59.7-104.3 -69.5 139.7 -77.3 -82.5 -3.2 36 36 A Y B -A 30 0A 100 -6,-0.2 -6,-0.3 -2,-0.2 3,-0.1 -0.458 31.5-178.0 -66.5 131.1 -78.2 -81.2 0.2 37 37 A L S S+ 0 0 49 -8,-3.1 2,-0.3 1,-0.2 -7,-0.2 0.553 80.5 39.5 -97.7 -15.8 -75.3 -79.8 2.3 38 38 A E + 0 0 1 -9,-1.2 -1,-0.2 1,-0.1 3,-0.1 -0.986 53.0 165.4-132.3 141.7 -77.7 -79.3 5.1 39 39 A T + 0 0 91 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.385 65.2 50.0-135.1 -3.3 -80.6 -81.5 6.3 40 40 A K S >> S- 0 0 85 1,-0.1 3,-1.8 -17,-0.1 4,-1.0 -0.979 80.6-116.7-136.7 151.7 -81.5 -80.1 9.7 41 41 A W H 3> S+ 0 0 13 -2,-0.3 4,-2.3 1,-0.3 3,-0.4 0.866 113.8 63.2 -52.6 -38.6 -82.3 -76.6 11.1 42 42 A E H 3> S+ 0 0 86 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.758 96.2 59.1 -61.9 -23.8 -79.2 -76.9 13.4 43 43 A D H <> S+ 0 0 38 -3,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.924 107.2 45.6 -69.0 -43.9 -77.0 -77.0 10.2 44 44 A V H X S+ 0 0 0 -4,-1.0 4,-2.7 -3,-0.4 5,-0.3 0.908 111.5 53.0 -60.6 -44.6 -78.4 -73.6 9.1 45 45 A A H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.888 109.3 49.8 -61.0 -38.5 -77.9 -72.3 12.6 46 46 A R H X S+ 0 0 42 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.955 113.3 44.0 -63.6 -54.9 -74.2 -73.5 12.6 47 47 A R H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.942 117.8 44.2 -55.6 -51.9 -73.4 -71.9 9.2 48 48 A V H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 5,-0.3 0.927 114.1 49.4 -64.7 -45.4 -75.2 -68.6 10.0 49 49 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.917 112.5 48.3 -57.8 -45.8 -73.8 -68.3 13.5 50 50 A R H X S+ 0 0 0 -4,-2.5 4,-1.2 -5,-0.2 -1,-0.2 0.905 111.8 48.8 -65.3 -41.6 -70.2 -69.0 12.2 51 51 A V H < S+ 0 0 0 -4,-2.3 4,-0.4 -5,-0.2 -1,-0.2 0.884 114.9 42.9 -67.2 -39.6 -70.5 -66.4 9.4 52 52 A V H >< S+ 0 0 0 -4,-2.2 3,-0.9 1,-0.2 -1,-0.2 0.819 110.4 56.0 -79.1 -31.2 -71.8 -63.6 11.5 53 53 A A H >< S+ 0 0 0 -4,-2.1 3,-2.2 -5,-0.3 -1,-0.2 0.791 92.7 72.8 -65.8 -29.1 -69.4 -64.3 14.4 54 54 A T G >< S+ 0 0 1 -4,-1.2 3,-2.2 1,-0.3 -1,-0.2 0.786 80.0 74.2 -57.1 -27.8 -66.6 -63.9 11.8 55 55 A A G X S+ 0 0 1 -3,-0.9 3,-2.0 -4,-0.4 -1,-0.3 0.737 77.9 75.0 -58.0 -23.4 -67.3 -60.2 11.9 56 56 A E G X S+ 0 0 0 -3,-2.2 3,-1.6 1,-0.3 -1,-0.3 0.644 73.8 81.1 -67.5 -12.0 -65.6 -60.1 15.3 57 57 A L G < S+ 0 0 20 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.826 92.1 51.5 -55.2 -31.4 -62.4 -60.4 13.4 58 58 A L G < S+ 0 0 82 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.437 78.1 121.7 -90.9 -1.8 -62.8 -56.7 12.9 59 59 A N X - 0 0 1 -3,-1.6 3,-1.2 1,-0.2 373,-0.1 -0.523 47.6-161.0 -70.9 114.9 -63.3 -55.8 16.6 60 60 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.2 0, 0.0 372,-0.1 0.588 83.9 69.0 -73.1 -11.1 -60.6 -53.3 17.6 61 61 A S T 3 S+ 0 0 64 370,-0.1 2,-0.4 2,-0.1 371,-0.1 0.541 84.1 90.3 -83.5 -8.0 -61.1 -54.0 21.3 62 62 A Y < - 0 0 34 -3,-1.2 2,-0.3 -6,-0.1 5,-0.0 -0.742 68.3-140.9 -98.1 134.9 -59.6 -57.5 21.0 63 63 A K >> - 0 0 138 -2,-0.4 3,-2.4 1,-0.1 4,-1.1 -0.678 27.3-120.0 -82.6 146.0 -56.0 -58.5 21.4 64 64 A K H 3> S+ 0 0 174 -2,-0.3 4,-0.5 1,-0.3 -1,-0.1 0.749 112.0 68.1 -61.2 -21.5 -54.9 -61.2 18.9 65 65 A N H 34 S+ 0 0 127 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.565 114.2 28.1 -72.2 -7.9 -54.1 -63.4 21.9 66 66 A E H <> S+ 0 0 37 -3,-2.4 4,-2.7 2,-0.1 5,-0.2 0.424 91.5 98.3-128.3 -7.6 -57.8 -63.6 22.6 67 67 A K H X S+ 0 0 37 -4,-1.1 4,-2.6 1,-0.2 5,-0.2 0.894 86.0 48.0 -56.9 -46.0 -59.4 -63.1 19.2 68 68 A L H X S+ 0 0 51 -4,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.949 113.2 49.8 -56.0 -50.5 -60.0 -66.9 18.5 69 69 A D H > S+ 0 0 92 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.923 112.4 45.8 -54.4 -52.2 -61.5 -67.3 22.0 70 70 A R H X S+ 0 0 55 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.919 112.2 50.7 -59.7 -47.5 -63.9 -64.3 21.6 71 71 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.924 110.2 49.7 -58.4 -45.4 -65.0 -65.3 18.1 72 72 A K H X S+ 0 0 52 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.879 108.9 53.7 -61.5 -37.5 -65.7 -68.9 19.3 73 73 A E H X S+ 0 0 99 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.913 111.1 44.4 -64.8 -43.7 -67.7 -67.5 22.2 74 74 A W H X S+ 0 0 55 -4,-2.2 4,-3.2 2,-0.2 5,-0.3 0.895 111.4 52.7 -68.3 -42.0 -69.9 -65.4 19.9 75 75 A E H X S+ 0 0 0 -4,-2.6 4,-3.2 -5,-0.2 -2,-0.2 0.952 110.6 49.7 -55.8 -47.4 -70.4 -68.2 17.4 76 76 A D H X S+ 0 0 76 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.914 113.7 43.6 -58.3 -47.1 -71.5 -70.4 20.2 77 77 A I H X S+ 0 0 36 -4,-2.1 4,-2.2 2,-0.2 5,-0.2 0.938 115.2 48.3 -67.1 -45.2 -74.0 -67.9 21.6 78 78 A F H X S+ 0 0 0 -4,-3.2 4,-2.2 1,-0.2 5,-0.2 0.940 112.3 51.0 -56.0 -47.2 -75.4 -67.0 18.2 79 79 A F H X S+ 0 0 19 -4,-3.2 4,-3.2 -5,-0.3 5,-0.3 0.925 109.3 49.9 -57.7 -48.5 -75.7 -70.7 17.4 80 80 A R H X S+ 0 0 65 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.920 112.8 44.6 -58.2 -47.9 -77.6 -71.5 20.6 81 81 A V H <>S+ 0 0 0 -4,-2.2 5,-2.3 2,-0.2 6,-1.2 0.854 116.9 46.3 -70.7 -32.7 -80.2 -68.7 20.2 82 82 A L H ><5S+ 0 0 1 -4,-2.2 3,-0.9 -5,-0.2 -2,-0.2 0.929 113.5 47.8 -70.5 -48.3 -80.7 -69.5 16.5 83 83 A K H 3<5S+ 0 0 39 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.923 112.4 49.2 -60.2 -43.7 -81.0 -73.2 17.1 84 84 A A T 3<5S- 0 0 0 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.2 0.666 108.7-131.6 -67.3 -14.3 -83.4 -72.6 19.9 85 85 A R T < 5 + 0 0 4 -3,-0.9 -3,-0.2 -4,-0.3 3,-0.2 0.850 68.4 130.6 59.9 37.4 -85.3 -70.3 17.5 86 86 A L S > - 0 0 11 239,-3.0 3,-1.8 41,-0.1 4,-1.1 -0.125 54.5-100.1 -52.1 151.8 -84.4 -62.1 7.9 91 91 A S H 3> S+ 0 0 6 1,-0.3 4,-3.0 2,-0.2 3,-0.3 0.809 118.3 60.6 -48.0 -44.2 -84.5 -64.8 5.2 92 92 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.837 101.5 55.1 -60.5 -28.8 -81.6 -63.5 3.1 93 93 A T H <> S+ 0 0 0 -3,-1.8 4,-1.5 38,-0.4 -2,-0.2 0.922 113.4 41.7 -64.1 -42.6 -79.3 -63.9 6.0 94 94 A L H < S+ 0 0 1 -4,-1.1 -1,-0.2 -3,-0.3 -3,-0.1 0.872 119.1 45.6 -69.7 -40.3 -80.4 -67.6 6.2 95 95 A F H < S+ 0 0 4 -4,-3.0 -2,-0.2 1,-0.1 -1,-0.2 0.908 124.5 27.5 -63.7 -46.5 -80.3 -68.1 2.4 96 96 A N H >< S+ 0 0 4 -4,-2.4 3,-2.0 -5,-0.2 -3,-0.2 0.548 78.7 120.8-109.8 -11.6 -77.0 -66.4 1.7 97 97 A A T 3< S+ 0 0 0 -4,-1.5 -49,-0.1 -5,-0.3 33,-0.0 -0.364 86.3 16.0 -56.9 127.1 -74.7 -66.7 4.7 98 98 A G T > S+ 0 0 1 1,-0.3 3,-2.4 -2,-0.1 -1,-0.2 0.322 79.9 152.1 93.3 -9.6 -71.6 -68.5 3.6 99 99 A L T < S+ 0 0 41 -3,-2.0 27,-2.0 1,-0.3 -1,-0.3 -0.371 73.1 23.6 -56.4 128.6 -71.9 -68.3 -0.2 100 100 A G T 3 S+ 0 0 42 1,-0.3 2,-0.3 25,-0.2 -1,-0.3 0.074 97.6 117.9 101.8 -21.1 -68.4 -68.4 -1.7 101 101 A V S < S- 0 0 5 -3,-2.4 -1,-0.3 1,-0.1 5,-0.1 -0.578 76.8-100.8 -86.5 139.2 -66.9 -70.2 1.3 102 102 A K >> - 0 0 136 -2,-0.3 3,-1.7 1,-0.2 4,-0.7 -0.319 31.1-128.1 -54.4 135.9 -65.4 -73.6 1.0 103 103 A H H 3> S+ 0 0 90 1,-0.3 4,-0.7 2,-0.2 3,-0.2 0.735 103.0 68.8 -62.5 -24.4 -67.9 -76.1 2.3 104 104 A D H 34 S+ 0 0 112 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.496 101.8 47.5 -76.3 -0.4 -65.4 -77.7 4.7 105 105 A L H <4 S+ 0 0 4 -3,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.707 97.1 66.2-106.6 -28.5 -65.4 -74.6 6.8 106 106 A L H < S+ 0 0 0 -4,-0.7 -56,-0.2 -3,-0.2 -2,-0.1 0.788 116.6 17.8 -71.3 -29.0 -69.1 -73.8 7.2 107 107 A W S < S+ 0 0 52 -4,-0.7 -1,-0.2 2,-0.1 3,-0.1 0.466 86.4 121.5-124.5 -4.3 -70.2 -76.8 9.3 108 108 A K S S- 0 0 49 -5,-0.2 5,-0.1 -4,-0.1 -3,-0.0 -0.217 79.5 -75.4 -62.8 156.4 -67.1 -78.4 10.8 109 109 A P > - 0 0 61 0, 0.0 3,-2.1 0, 0.0 4,-0.1 -0.233 38.5-126.6 -56.4 139.4 -67.0 -78.6 14.7 110 110 A I G > S+ 0 0 40 1,-0.3 3,-0.9 2,-0.2 -2,-0.1 0.670 107.3 64.7 -62.7 -18.5 -66.2 -75.3 16.3 111 111 A D G 3 S+ 0 0 125 1,-0.2 -1,-0.3 -39,-0.0 -3,-0.0 0.567 98.0 56.0 -82.0 -7.4 -63.3 -76.8 18.3 112 112 A Q G < S+ 0 0 105 -3,-2.1 2,-0.4 2,-0.1 -1,-0.2 0.338 84.7 111.3-100.6 2.3 -61.5 -77.4 15.0 113 113 A M < - 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0 0 5 5,-1.1 3,-1.4 -2,-0.2 -1,-0.1 -0.216 60.6 -72.4 -78.1-178.7 -89.1 -51.1 1.2 315 321 A P T 3 S+ 0 0 7 0, 0.0 -104,-0.1 0, 0.0 -102,-0.1 0.749 131.5 38.6 -53.9 -40.3 -91.9 -53.4 -0.1 316 322 A C T 3 S- 0 0 61 -106,-0.1 267,-0.2 -104,-0.1 -104,-0.0 0.379 106.3-122.2 -99.6 7.9 -93.8 -54.0 3.2 317 323 A G S < S+ 0 0 19 -3,-1.4 264,-0.2 2,-0.2 166,-0.0 0.364 77.1 119.8 82.6 -4.7 -93.3 -50.5 4.4 318 324 A E + 0 0 9 262,-0.2 262,-2.1 1,-0.1 2,-0.5 0.699 68.2 50.4 -76.4 -18.5 -91.6 -51.4 7.7 319 325 A I - 0 0 0 260,-0.2 -5,-1.1 162,-0.1 2,-0.6 -0.974 66.0-153.8-121.1 124.6 -88.3 -49.5 6.9 320 326 A G E -N 313 0G 1 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.846 28.9-171.2 -87.2 123.9 -88.1 -45.9 5.8 321 327 A L E -N 312 0G 0 -9,-2.3 -9,-0.9 -2,-0.6 -10,-0.9 -0.921 22.8-131.0-124.7 142.9 -84.8 -45.6 3.9 322 328 A S E > -N 310 0G 6 -2,-0.4 3,-2.2 -12,-0.2 -186,-0.2 -0.307 62.0 -58.9 -76.1 170.5 -82.6 -42.8 2.4 323 329 A D T 3 S+ 0 0 64 -14,-0.5 -186,-0.2 1,-0.3 -1,-0.2 -0.319 124.6 0.7 -59.9 129.9 -81.5 -43.2 -1.2 324 330 A Y T 3 S+ 0 0 47 -188,-1.4 -1,-0.3 1,-0.3 53,-0.2 0.516 99.1 138.4 70.9 6.4 -79.3 -46.3 -1.7 325 331 A E < - 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0 0 1 -12,-3.1 4,-1.9 -2,-0.4 3,-0.2 -0.189 36.4-131.4 -42.8 126.8 -103.1 -73.1 17.4 517 531 A Q H > S+ 0 0 110 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.861 104.6 49.4 -55.7 -40.5 -100.8 -74.7 19.9 518 532 A V H > S+ 0 0 6 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.872 108.2 53.1 -68.8 -37.1 -101.9 -72.4 22.8 519 533 A L H > S+ 0 0 0 -3,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.884 107.5 53.8 -63.4 -36.3 -105.5 -73.1 22.1 520 534 A R H < S+ 0 0 115 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.889 109.2 47.5 -64.6 -38.8 -104.8 -76.8 22.3 521 535 A E H < S+ 0 0 130 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.781 119.5 37.7 -73.8 -28.7 -103.2 -76.4 25.7 522 536 A K H < S+ 0 0 69 -4,-1.6 2,-0.3 -5,-0.1 -2,-0.2 0.730 102.4 78.2 -97.6 -25.9 -106.0 -74.3 27.2 523 537 A L S < S- 0 0 8 -4,-2.2 0, 0.0 -5,-0.2 0, 0.0 -0.669 89.6-104.6 -93.1 140.0 -109.1 -75.9 25.6 524 538 A N > - 0 0 84 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 -0.452 28.8-133.7 -58.5 121.5 -110.6 -79.1 26.9 525 539 A P H > S+ 0 0 96 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.751 104.7 54.4 -53.9 -27.4 -109.6 -81.7 24.3 526 540 A E H > S+ 0 0 147 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.967 109.6 44.1 -70.6 -56.2 -113.2 -83.0 24.2 527 541 A I H > S+ 0 0 36 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.893 111.8 56.7 -51.2 -44.3 -114.7 -79.6 23.4 528 542 A L H X S+ 0 0 2 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.967 107.1 46.0 -54.9 -56.4 -112.0 -79.1 20.9 529 543 A K H < S+ 0 0 161 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.845 113.8 52.6 -56.5 -34.2 -112.8 -82.2 18.9 530 544 A R H < S+ 0 0 122 -4,-1.9 3,-0.3 1,-0.2 4,-0.3 0.936 118.6 31.3 -66.7 -48.4 -116.5 -81.2 19.1 531 545 A I H X S+ 0 0 3 -4,-2.7 4,-2.7 1,-0.2 3,-0.3 0.599 89.9 96.0 -91.7 -13.3 -116.1 -77.7 17.7 532 546 A E H X S+ 0 0 39 -4,-2.4 4,-2.3 -5,-0.3 5,-0.2 0.858 85.0 52.8 -44.3 -46.6 -113.2 -78.2 15.3 533 547 A K H > S+ 0 0 149 -4,-0.4 4,-1.9 -3,-0.3 -1,-0.2 0.937 113.3 41.2 -57.4 -51.9 -115.5 -78.6 12.4 534 548 A E H > S+ 0 0 52 -3,-0.3 4,-2.9 -4,-0.3 5,-0.3 0.846 110.4 59.0 -67.9 -34.6 -117.4 -75.4 13.0 535 549 A L H X S+ 0 0 2 -4,-2.7 4,-2.2 2,-0.2 5,-0.4 0.924 108.4 44.4 -61.5 -45.7 -114.2 -73.5 13.8 536 550 A I H < S+ 0 0 67 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.936 115.5 48.6 -64.1 -45.1 -112.8 -74.2 10.4 537 551 A E H < S+ 0 0 127 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.921 122.4 31.6 -59.0 -48.5 -116.1 -73.4 8.6 538 552 A K H < S- 0 0 111 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.677 94.9-137.0 -89.9 -18.8 -116.7 -70.1 10.4 539 553 A G S < S+ 0 0 20 -4,-2.2 2,-0.3 -5,-0.3 20,-0.2 0.651 76.0 59.7 73.0 16.8 -113.0 -69.1 10.9 540 554 A S S S- 0 0 5 -5,-0.4 3,-0.2 -6,-0.3 -2,-0.2 -0.974 72.7-132.7-167.0 156.6 -113.7 -67.9 14.5 541 555 A L S > S+ 0 0 1 14,-0.4 3,-2.0 -2,-0.3 6,-0.1 0.625 81.3 97.9 -85.2 -16.0 -114.8 -69.1 17.9 542 556 A K T 3 S+ 0 0 114 1,-0.3 -1,-0.2 10,-0.1 5,-0.1 0.751 89.6 31.2 -54.3 -39.0 -117.2 -66.2 18.4 543 557 A D T 3 S+ 0 0 97 -3,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.348 89.8 117.2-103.2 7.6 -120.5 -67.7 17.4 544 558 A I X - 0 0 0 -3,-2.0 3,-0.9 1,-0.1 2,-0.1 -0.637 64.6-126.3 -81.4 124.1 -119.7 -71.3 18.4 545 559 A P T 3 S+ 0 0 74 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.364 84.6 18.8 -70.9 146.8 -122.1 -72.5 21.2 546 560 A D T 3 S+ 0 0 127 1,-0.3 -15,-0.1 -2,-0.1 -2,-0.0 0.734 83.8 130.4 66.3 25.9 -120.8 -73.9 24.5 547 561 A V S < S- 0 0 8 -3,-0.9 -1,-0.3 -6,-0.1 5,-0.1 -0.955 70.8-101.3-102.6 128.1 -117.3 -72.4 24.1 548 562 A P >> - 0 0 55 0, 0.0 4,-2.2 0, 0.0 3,-0.7 -0.173 23.7-128.9 -52.8 136.0 -116.4 -70.7 27.4 549 563 A E H 3> S+ 0 0 107 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.859 108.3 54.8 -53.6 -40.5 -116.8 -66.9 27.1 550 564 A K H 3> S+ 0 0 163 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.832 106.9 50.8 -66.2 -33.0 -113.2 -66.3 28.5 551 565 A I H <> S+ 0 0 21 -3,-0.7 4,-2.8 2,-0.2 -1,-0.2 0.916 110.3 50.4 -67.4 -44.0 -111.8 -68.5 25.7 552 566 A K H < S+ 0 0 39 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.909 111.4 47.4 -60.4 -43.1 -113.7 -66.6 23.1 553 567 A K H < S+ 0 0 123 -4,-2.3 3,-0.3 -5,-0.2 -151,-0.3 0.854 118.7 39.6 -71.1 -34.2 -112.5 -63.2 24.4 554 568 A V H < S+ 0 0 12 -4,-1.7 2,-1.9 1,-0.2 -153,-0.5 0.929 108.5 58.9 -80.1 -48.9 -108.9 -64.3 24.6 555 569 A F S < S+ 0 0 2 -4,-2.8 -14,-0.4 -5,-0.2 2,-0.3 -0.424 73.8 154.1 -87.3 65.1 -108.5 -66.4 21.4 556 570 A V - 0 0 10 -2,-1.9 -55,-0.4 -3,-0.3 2,-0.2 -0.655 27.9-152.8 -88.2 148.9 -109.5 -63.7 18.9 557 571 A V >> - 0 0 2 -2,-0.3 3,-1.6 -57,-0.1 4,-0.8 -0.635 38.8 -82.3-112.7 176.8 -108.3 -63.9 15.3 558 572 A A G >4 S+ 0 0 2 -57,-2.1 3,-1.3 1,-0.3 -56,-0.1 0.865 126.5 46.3 -48.4 -49.8 -107.8 -61.0 12.8 559 573 A L G 34 S+ 0 0 65 -57,-0.4 -1,-0.3 1,-0.3 -57,-0.1 0.616 103.3 63.0 -76.8 -10.8 -111.4 -60.7 11.7 560 574 A D G <4 S+ 0 0 33 -3,-1.6 2,-0.5 2,-0.1 -1,-0.3 0.661 93.8 78.7 -73.9 -21.2 -112.7 -60.7 15.3 561 575 A I S << S- 0 0 5 -3,-1.3 5,-0.1 -4,-0.8 25,-0.1 -0.802 85.2-127.4 -99.1 123.7 -110.8 -57.5 15.8 562 576 A D >> - 0 0 83 -2,-0.5 4,-2.0 1,-0.1 3,-0.5 -0.228 24.3-107.6 -74.0 158.8 -112.2 -54.3 14.5 563 577 A P H 3> S+ 0 0 22 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.880 118.7 52.6 -53.3 -42.2 -110.3 -51.9 12.2 564 578 A M H 3> S+ 0 0 65 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.869 108.1 51.8 -63.7 -34.9 -109.8 -49.3 14.9 565 579 A D H <> S+ 0 0 30 -3,-0.5 4,-1.3 2,-0.2 -1,-0.2 0.845 109.5 49.6 -70.9 -33.4 -108.4 -51.9 17.3 566 580 A H H X S+ 0 0 0 -4,-2.0 4,-1.7 20,-0.2 -2,-0.2 0.948 113.2 47.5 -61.3 -48.1 -105.9 -53.0 14.6 567 581 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.907 109.8 50.7 -63.3 -43.9 -104.9 -49.4 14.1 568 582 A L H X S+ 0 0 48 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.817 106.8 54.9 -68.8 -30.5 -104.5 -48.6 17.8 569 583 A M H X S+ 0 0 0 -4,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.896 107.3 51.2 -64.2 -40.8 -102.3 -51.6 18.3 570 584 A Q H X S+ 0 0 5 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.909 109.2 51.5 -60.9 -43.0 -100.0 -50.3 15.5 571 585 A D H X S+ 0 0 10 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.905 105.3 55.2 -59.2 -40.8 -99.9 -46.9 17.3 572 586 A A H < S+ 0 0 0 -4,-1.9 4,-0.2 1,-0.2 -2,-0.2 0.922 114.2 39.3 -65.0 -43.9 -98.9 -48.6 20.6 573 587 A F H >< S+ 0 0 0 -4,-1.8 3,-2.2 1,-0.2 -1,-0.2 0.902 109.9 59.4 -66.2 -46.4 -95.9 -50.3 18.9 574 588 A Q H >< S+ 0 0 3 -4,-2.6 3,-1.2 1,-0.3 -121,-0.4 0.775 91.7 69.3 -60.1 -25.0 -94.9 -47.3 16.7 575 589 A R T 3< S+ 0 0 54 -4,-1.5 -121,-2.5 1,-0.3 -1,-0.3 0.726 111.9 31.9 -64.4 -19.0 -94.5 -45.1 19.8 576 590 A Y T < S+ 0 0 0 -3,-2.2 2,-0.4 -4,-0.2 -1,-0.3 -0.007 100.9 90.0-129.5 28.7 -91.4 -47.2 20.6 577 591 A V < - 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