==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 23-SEP-04 1XJE . COMPND 2 MOLECULE: RIBONUCLEOTIDE REDUCTASE, B12-DEPENDENT; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR K.-M.LARSSON,A.JORDAN,R.ELIASSON,P.REICHARD,D.T.LOGAN,P.NORD . 1245 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47903.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 841 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 5.7 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 . 1 0.1 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 . 51 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 140 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 448 36.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 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 8 3 6 2 2 3 8 0 4 4 1 2 1 2 0 0 1 2 0 0 0 0 0 0 0 2 0 RESIDUES PER ALPHA HELIX . 4 0 5 3 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 11 5 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 ANTIPARALLEL BRIDGES PER LADDER . 14 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 53 0, 0.0 2,-0.1 0, 0.0 347,-0.1 0.000 360.0 360.0 360.0 163.5 -84.9 -66.9 34.6 2 2 A K >> - 0 0 117 1,-0.1 4,-1.6 345,-0.1 3,-0.9 -0.495 360.0-120.2 -69.7 147.2 -81.5 -66.7 32.9 3 3 A L H 3> S+ 0 0 3 1,-0.3 4,-2.8 344,-0.2 5,-0.2 0.881 114.3 61.7 -56.4 -38.3 -81.6 -66.7 29.1 4 4 A S H 3> S+ 0 0 41 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.834 102.3 50.9 -57.3 -36.4 -79.4 -69.9 29.3 5 5 A D H <> S+ 0 0 79 -3,-0.9 4,-1.5 2,-0.2 -1,-0.2 0.874 110.8 47.5 -69.0 -38.9 -82.2 -71.7 31.2 6 6 A L H X S+ 0 0 8 -4,-1.6 4,-1.0 2,-0.2 -2,-0.2 0.913 109.3 54.7 -65.7 -40.1 -84.8 -70.7 28.5 7 7 A I H >X S+ 0 0 1 -4,-2.8 4,-2.5 1,-0.2 3,-0.9 0.913 104.3 54.5 -56.2 -47.6 -82.4 -71.8 25.8 8 8 A S H 3X S+ 0 0 75 -4,-1.8 4,-0.5 1,-0.2 -1,-0.2 0.868 105.4 54.3 -52.9 -41.4 -82.2 -75.3 27.5 9 9 A R H 3< S+ 0 0 170 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.747 122.3 25.8 -61.8 -28.4 -86.1 -75.5 27.3 10 10 A W H X< S+ 0 0 65 -4,-1.0 3,-1.7 -3,-0.9 -2,-0.2 0.663 97.0 84.4-112.7 -22.7 -86.2 -74.9 23.6 11 11 A I H 3< S+ 0 0 27 -4,-2.5 -3,-0.1 1,-0.3 -2,-0.1 0.778 96.3 42.5 -65.8 -31.9 -82.9 -76.0 22.0 12 12 A D T 3< S+ 0 0 130 -4,-0.5 2,-0.7 -5,-0.2 -1,-0.3 0.343 89.6 103.3 -97.7 8.1 -83.8 -79.6 21.7 13 13 A V < - 0 0 66 -3,-1.7 -3,-0.0 71,-0.0 -4,-0.0 -0.812 65.3-148.0 -88.8 119.2 -87.3 -78.9 20.4 14 14 A E - 0 0 118 -2,-0.7 3,-0.1 1,-0.1 -2,-0.1 -0.457 24.6 -90.7 -85.0 157.6 -87.3 -79.5 16.6 15 15 A P - 0 0 13 0, 0.0 -1,-0.1 0, 0.0 478,-0.1 -0.337 50.0 -94.7 -62.5 150.7 -89.5 -77.5 14.2 16 16 A S > - 0 0 36 476,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.084 36.7-105.5 -52.9 160.3 -92.9 -78.8 13.3 17 17 A K H > S+ 0 0 176 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.867 123.6 58.6 -59.1 -35.8 -93.2 -81.0 10.2 18 18 A N H >> S+ 0 0 41 1,-0.2 4,-1.4 2,-0.2 3,-0.7 0.950 107.0 44.4 -55.8 -54.8 -94.9 -77.9 8.6 19 19 A A H 3> S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.894 108.5 59.5 -58.3 -38.4 -91.8 -75.7 9.3 20 20 A Q H 3X S+ 0 0 31 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.800 100.9 55.7 -63.3 -27.8 -89.5 -78.6 8.0 21 21 A I H S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-2.2 0.954 111.9 44.9 -63.4 -51.2 -86.9 -75.4 5.3 24 24 A R H <5S+ 0 0 102 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.893 112.6 55.7 -58.2 -39.1 -86.2 -78.3 2.9 25 25 A D H <5S- 0 0 91 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.896 135.4 -13.5 -61.9 -49.8 -88.0 -76.3 0.1 26 26 A R H <5S+ 0 0 57 -4,-2.2 -3,-0.2 -5,-0.1 -2,-0.2 0.492 124.7 58.8-140.9 3.0 -85.9 -73.2 0.3 27 27 A Y T <5S+ 0 0 4 -4,-2.6 2,-0.4 -5,-0.5 -3,-0.2 0.731 77.8 88.5-106.3 -29.2 -83.6 -72.8 3.3 28 28 A F S - 0 0 31 4,-2.5 3,-3.3 -2,-0.3 6,-0.0 -0.401 45.1 -89.0 -84.4 170.8 -74.4 -77.9 -3.8 32 32 A L T 3 S+ 0 0 117 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.732 130.9 55.4 -52.8 -25.1 -74.2 -77.1 -7.5 33 33 A D T 3 S- 0 0 145 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.509 119.0-111.8 -85.8 -5.2 -75.4 -80.6 -8.2 34 34 A G < + 0 0 32 -3,-3.3 -2,-0.1 1,-0.3 3,-0.1 0.136 68.9 142.2 98.9 -21.4 -78.5 -80.1 -6.0 35 35 A N - 0 0 96 -5,-0.1 -4,-2.5 1,-0.1 -1,-0.3 -0.287 60.3-106.0 -52.3 136.9 -77.4 -82.5 -3.2 36 36 A Y B -A 30 0A 100 -6,-0.2 -6,-0.3 1,-0.2 -1,-0.1 -0.491 30.7-174.8 -65.6 128.6 -78.5 -81.1 0.2 37 37 A L S S+ 0 0 46 -8,-3.0 2,-0.3 -2,-0.2 -7,-0.2 0.525 80.1 39.1 -94.4 -15.9 -75.5 -79.8 2.2 38 38 A E + 0 0 1 -9,-1.2 -1,-0.2 1,-0.1 3,-0.1 -0.995 52.9 165.9-132.8 138.6 -78.0 -79.2 5.1 39 39 A T + 0 0 84 -2,-0.3 2,-0.3 1,-0.2 -15,-0.1 0.365 64.8 51.4-131.4 2.2 -80.8 -81.4 6.3 40 40 A K S >> S- 0 0 81 1,-0.1 3,-1.8 -17,-0.1 4,-1.1 -0.988 80.2-118.7-136.7 150.0 -81.7 -80.1 9.7 41 41 A W H 3> S+ 0 0 13 -2,-0.3 4,-2.6 1,-0.3 3,-0.3 0.863 114.8 66.3 -51.8 -40.4 -82.5 -76.6 11.1 42 42 A E H 3> S+ 0 0 80 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.828 95.9 54.9 -44.5 -41.0 -79.4 -77.2 13.3 43 43 A D H <> S+ 0 0 45 -3,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.905 108.7 46.6 -68.8 -41.7 -77.3 -77.1 10.1 44 44 A V H X S+ 0 0 0 -4,-1.1 4,-2.4 -3,-0.3 5,-0.3 0.919 110.5 52.6 -62.7 -45.9 -78.6 -73.7 9.1 45 45 A A H X S+ 0 0 1 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.910 109.8 50.4 -60.5 -37.0 -78.2 -72.3 12.6 46 46 A R H X S+ 0 0 43 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.952 112.0 45.7 -62.8 -53.6 -74.5 -73.5 12.6 47 47 A R H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.918 117.9 42.3 -57.0 -47.2 -73.7 -71.9 9.2 48 48 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.3 0.922 112.8 51.4 -73.1 -43.4 -75.3 -68.6 10.0 49 49 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.3 -1,-0.2 0.944 112.7 47.4 -56.5 -44.9 -74.0 -68.3 13.5 50 50 A R H X S+ 0 0 0 -4,-2.4 4,-1.3 -5,-0.2 -2,-0.2 0.923 112.2 48.9 -67.1 -43.6 -70.4 -69.0 12.2 51 51 A V H < S+ 0 0 0 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.892 115.2 42.8 -62.1 -44.0 -70.7 -66.4 9.4 52 52 A V H >< S+ 0 0 0 -4,-2.4 3,-1.1 1,-0.2 -1,-0.2 0.833 109.3 56.9 -76.8 -34.2 -72.0 -63.7 11.5 53 53 A A H >< S+ 0 0 0 -4,-2.5 3,-2.2 -5,-0.3 -1,-0.2 0.814 92.2 75.0 -60.4 -27.8 -69.6 -64.4 14.4 54 54 A T G >< S+ 0 0 1 -4,-1.3 3,-1.8 1,-0.3 -1,-0.2 0.750 78.7 72.9 -57.2 -26.9 -66.8 -63.9 11.8 55 55 A A G X S+ 0 0 1 -3,-1.1 3,-1.4 -4,-0.3 -1,-0.3 0.670 77.2 76.3 -62.5 -18.4 -67.4 -60.1 12.0 56 56 A E G X S+ 0 0 0 -3,-2.2 3,-1.5 1,-0.3 -1,-0.3 0.668 75.7 78.5 -70.5 -13.9 -65.8 -60.1 15.4 57 57 A L G < S+ 0 0 15 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.812 95.0 49.4 -51.6 -34.5 -62.4 -60.3 13.4 58 58 A L G < S+ 0 0 78 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.408 79.3 118.8 -89.5 -0.9 -62.9 -56.6 12.9 59 59 A N X - 0 0 1 -3,-1.5 3,-1.3 1,-0.2 374,-0.1 -0.592 50.6-159.0 -73.4 117.4 -63.6 -55.7 16.5 60 60 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.2 0, 0.0 373,-0.1 0.630 82.7 69.8 -77.7 -8.4 -60.9 -53.3 17.5 61 61 A S T 3 S+ 0 0 66 371,-0.3 2,-0.4 2,-0.1 372,-0.1 0.548 82.6 90.6 -81.3 -7.5 -61.3 -53.9 21.2 62 62 A Y < - 0 0 34 -3,-1.3 2,-0.3 -6,-0.2 3,-0.0 -0.757 68.7-139.5 -96.6 135.7 -59.9 -57.5 21.0 63 63 A K >> - 0 0 133 -2,-0.4 3,-2.3 1,-0.1 4,-1.3 -0.701 28.3-120.5 -79.6 139.9 -56.2 -58.5 21.5 64 64 A K H 3> S+ 0 0 112 -2,-0.3 4,-0.6 1,-0.3 3,-0.2 0.830 110.8 69.6 -58.9 -27.2 -55.3 -61.2 18.9 65 65 A N H 34 S+ 0 0 120 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.764 112.2 29.2 -54.3 -30.2 -54.4 -63.5 21.9 66 66 A E H <> S+ 0 0 31 -3,-2.3 4,-2.8 2,-0.1 3,-0.5 0.555 94.2 98.3-104.0 -14.8 -58.2 -63.7 22.8 67 67 A K H X S+ 0 0 23 -4,-1.3 4,-2.6 1,-0.3 5,-0.2 0.850 84.1 46.1 -51.6 -51.8 -59.6 -63.2 19.3 68 68 A L H X S+ 0 0 48 -4,-0.6 4,-2.4 1,-0.2 -1,-0.3 0.908 116.1 48.1 -52.8 -45.6 -60.2 -67.0 18.5 69 69 A D H > S+ 0 0 87 -3,-0.5 4,-1.6 2,-0.2 -2,-0.2 0.930 112.6 46.8 -64.2 -50.2 -61.8 -67.4 21.9 70 70 A R H X S+ 0 0 62 -4,-2.8 4,-1.9 1,-0.2 5,-0.2 0.919 113.9 48.8 -56.7 -46.4 -64.1 -64.3 21.7 71 71 A I H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.3 -2,-0.2 0.920 110.0 50.6 -61.0 -46.9 -65.2 -65.3 18.1 72 72 A K H X S+ 0 0 49 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.820 108.1 54.7 -62.1 -32.2 -66.0 -68.9 19.2 73 73 A E H X S+ 0 0 100 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.900 110.3 43.5 -68.0 -48.5 -68.0 -67.6 22.1 74 74 A W H X S+ 0 0 52 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.872 111.7 54.6 -65.5 -42.7 -70.3 -65.4 19.9 75 75 A E H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.927 110.2 49.1 -52.1 -44.2 -70.6 -68.2 17.4 76 76 A D H X S+ 0 0 76 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.913 114.1 41.5 -63.7 -47.2 -71.8 -70.4 20.3 77 77 A I H X S+ 0 0 30 -4,-2.1 4,-2.4 2,-0.2 5,-0.3 0.921 114.9 52.2 -70.3 -44.0 -74.4 -68.0 21.7 78 78 A F H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 5,-0.3 0.961 111.3 48.3 -51.2 -51.0 -75.6 -67.1 18.2 79 79 A F H X S+ 0 0 15 -4,-2.5 4,-2.9 -5,-0.3 -2,-0.2 0.898 110.6 49.9 -57.8 -46.4 -76.0 -70.8 17.4 80 80 A R H X S+ 0 0 67 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.907 112.6 45.2 -64.1 -47.0 -77.9 -71.6 20.6 81 81 A V H <>S+ 0 0 1 -4,-2.4 5,-2.4 2,-0.2 6,-1.1 0.872 117.7 45.0 -65.2 -34.3 -80.5 -68.7 20.2 82 82 A L H ><5S+ 0 0 1 -4,-2.1 3,-1.1 -5,-0.3 -2,-0.2 0.924 113.2 49.0 -75.0 -45.7 -81.0 -69.5 16.5 83 83 A K H 3<5S+ 0 0 39 -4,-2.9 -2,-0.2 -5,-0.3 -1,-0.2 0.901 111.7 49.3 -59.6 -42.4 -81.3 -73.3 17.1 84 84 A A T 3<5S- 0 0 0 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.614 109.2-130.4 -67.2 -17.2 -83.8 -72.7 19.9 85 85 A R T < 5 + 0 0 4 -3,-1.1 -3,-0.2 -4,-0.4 3,-0.2 0.830 70.0 129.4 62.1 38.0 -85.7 -70.3 17.4 86 86 A L S > - 0 0 10 240,-2.8 3,-1.5 41,-0.1 4,-1.0 -0.093 54.7 -99.4 -49.9 148.6 -84.6 -62.1 8.0 91 91 A S H 3> S+ 0 0 7 1,-0.3 4,-2.6 2,-0.2 3,-0.5 0.788 117.5 60.2 -47.4 -44.4 -84.8 -64.8 5.3 92 92 A P H 3> S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.830 100.4 56.5 -61.5 -29.8 -81.9 -63.5 3.1 93 93 A T H <> S+ 0 0 0 -3,-1.5 4,-1.3 38,-0.5 -2,-0.2 0.890 113.3 42.1 -57.7 -43.5 -79.4 -63.9 6.1 94 94 A L H < S+ 0 0 1 -4,-1.0 -1,-0.2 -3,-0.5 -3,-0.1 0.882 117.5 45.3 -74.7 -38.3 -80.5 -67.6 6.2 95 95 A F H < S+ 0 0 6 -4,-2.6 -2,-0.2 1,-0.1 -1,-0.2 0.871 125.8 26.4 -67.8 -42.5 -80.5 -68.2 2.4 96 96 A N H >< S+ 0 0 3 -4,-2.2 3,-2.0 -5,-0.2 -2,-0.2 0.504 79.1 120.7-110.3 -8.1 -77.2 -66.5 1.6 97 97 A A T 3< S+ 0 0 0 -4,-1.3 -49,-0.1 1,-0.3 33,-0.1 -0.408 86.2 18.5 -64.0 133.9 -74.9 -66.6 4.6 98 98 A G T > S+ 0 0 2 1,-0.3 3,-1.9 -50,-0.1 -1,-0.3 0.432 79.7 151.9 85.9 0.2 -71.8 -68.5 3.6 99 99 A L T < S+ 0 0 40 -3,-2.0 27,-2.0 1,-0.2 -1,-0.3 -0.500 72.8 23.4 -66.6 127.7 -72.1 -68.2 -0.2 100 100 A G T 3 S+ 0 0 39 1,-0.3 2,-0.3 -2,-0.3 -1,-0.2 0.062 97.4 118.2 103.3 -18.1 -68.5 -68.3 -1.7 101 101 A V S < S- 0 0 6 -3,-1.9 -1,-0.3 1,-0.1 5,-0.1 -0.569 75.5-102.6 -89.2 138.9 -67.1 -70.1 1.3 102 102 A K >> - 0 0 132 -2,-0.3 3,-1.7 1,-0.1 4,-0.7 -0.318 28.9-128.3 -55.2 139.1 -65.5 -73.6 1.0 103 103 A H H 3> S+ 0 0 93 1,-0.3 4,-0.8 2,-0.2 3,-0.3 0.785 103.5 69.9 -66.6 -26.1 -68.0 -76.2 2.3 104 104 A D H 34 S+ 0 0 113 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.600 102.5 45.6 -66.6 -10.0 -65.4 -77.7 4.6 105 105 A L H <4 S+ 0 0 5 -3,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.729 97.4 66.2-100.1 -29.6 -65.6 -74.6 6.8 106 106 A L H < S+ 0 0 0 -4,-0.7 -56,-0.2 -3,-0.3 -2,-0.1 0.814 116.4 16.6 -72.8 -30.3 -69.3 -73.8 7.3 107 107 A W S < S+ 0 0 54 -4,-0.8 -1,-0.2 -57,-0.1 3,-0.1 0.439 86.1 122.0-121.2 -5.3 -70.4 -76.8 9.3 108 108 A K S S- 0 0 49 -4,-0.2 5,-0.1 -5,-0.2 4,-0.0 -0.253 80.9 -73.2 -64.9 154.7 -67.2 -78.6 10.8 109 109 A P > - 0 0 69 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.146 41.6-127.6 -50.7 137.3 -67.1 -78.9 14.6 110 110 A I G > S+ 0 0 42 1,-0.3 3,-1.4 2,-0.2 -2,-0.1 0.692 106.4 65.4 -59.7 -24.7 -66.4 -75.5 16.2 111 111 A D G 3 S+ 0 0 124 1,-0.3 -1,-0.3 -39,-0.0 -3,-0.0 0.625 96.2 58.6 -76.2 -10.2 -63.5 -76.9 18.2 112 112 A Q G < S+ 0 0 107 -3,-1.8 2,-0.4 2,-0.1 -1,-0.3 0.366 83.3 115.1 -92.8 4.2 -61.7 -77.5 14.9 113 113 A M < - 0 0 4 -3,-1.4 2,-0.2 -4,-0.1 -41,-0.1 -0.635 43.9-172.5 -84.5 129.4 -61.9 -73.8 14.1 114 114 A T > - 0 0 63 -2,-0.4 4,-1.6 1,-0.1 3,-0.2 -0.685 39.1-111.1-107.3 163.2 -58.7 -71.8 13.8 115 115 A L H > S+ 0 0 38 1,-0.2 4,-2.0 -2,-0.2 5,-0.1 0.810 122.8 58.0 -64.1 -28.3 -58.3 -68.0 13.3 116 116 A E H > S+ 0 0 149 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.893 102.6 55.1 -62.6 -39.0 -57.0 -68.9 9.8 117 117 A D H > S+ 0 0 21 -3,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.927 109.8 43.9 -59.8 -48.1 -60.4 -70.6 9.3 118 118 A Y H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 -1,-0.2 0.872 111.2 54.9 -65.3 -39.6 -62.4 -67.5 10.2 119 119 A E H X S+ 0 0 61 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.888 109.1 48.2 -61.5 -37.9 -60.1 -65.2 8.2 120 120 A E H X S+ 0 0 55 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.879 108.5 53.3 -70.9 -41.4 -60.8 -67.5 5.1 121 121 A I H >X S+ 0 0 1 -4,-2.2 3,-0.6 1,-0.2 4,-0.6 0.981 110.5 48.2 -54.6 -53.6 -64.5 -67.4 5.7 122 122 A Y H >< S+ 0 0 70 -4,-2.8 3,-0.7 1,-0.2 -2,-0.2 0.893 113.6 47.7 -54.0 -43.1 -64.3 -63.6 5.8 123 123 A R H 3< S+ 0 0 171 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.763 108.5 51.8 -70.6 -29.6 -62.2 -63.5 2.5 124 124 A S H << + 0 0 34 -4,-1.9 2,-0.3 -3,-0.6 -1,-0.2 0.322 68.6 126.1-101.2 10.7 -64.3 -65.8 0.4 125 125 A R << - 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0 0 63 -2,-0.3 2,-0.3 14,-0.3 -2,-0.0 -0.774 38.0-157.2 -86.2 119.4 -106.7 -78.2 7.4 509 514 A R - 0 0 60 -2,-0.6 12,-2.0 2,-0.0 2,-0.5 -0.693 11.7-137.0 -88.7 154.3 -103.0 -78.5 6.5 510 515 A F E -R 520 0K 132 -2,-0.3 2,-0.4 10,-0.2 7,-0.0 -0.954 14.8-164.9-125.1 119.4 -102.1 -80.7 3.4 511 516 A V E -R 519 0K 56 8,-1.8 8,-1.9 -2,-0.5 2,-0.7 -0.849 23.3-126.7-106.5 128.2 -99.2 -83.1 3.4 512 517 A T E -R 518 0K 138 -2,-0.4 6,-0.3 6,-0.2 5,-0.1 -0.675 31.6-177.3 -71.5 115.2 -97.8 -84.7 0.2 513 518 A K - 0 0 110 4,-2.2 5,-0.2 -2,-0.7 -1,-0.2 0.862 26.5-128.0 -84.7 -39.6 -97.9 -88.4 1.0 514 519 A E S S+ 0 0 176 3,-0.6 4,-0.0 0, 0.0 0, 0.0 0.550 97.1 59.2 66.4 132.3 -96.4 -90.4 -1.9 515 520 A D S S- 0 0 127 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.648 127.9 -60.7 103.3 -56.5 -98.8 -93.0 -3.1 516 521 A G S S+ 0 0 34 1,-0.4 0, 0.0 0, 0.0 0, 0.0 -0.691 84.1 43.2 150.2 152.6 -101.2 -90.1 -3.7 517 522 A T - 0 0 76 -2,-0.2 -4,-2.2 -4,-0.1 -3,-0.6 0.163 69.9 -76.7 76.6 154.5 -103.0 -87.3 -2.0 518 523 A K E -R 512 0K 150 -6,-0.3 -6,-0.2 -5,-0.2 -8,-0.1 -0.571 38.6-148.5 57.5 66.7 -103.2 -84.9 0.1 519 524 A E E -R 511 0K 80 -8,-1.9 -8,-1.8 -2,-0.3 2,-0.3 -0.940 19.5-141.3 -92.6 111.9 -103.4 -86.3 3.6 520 525 A P E +R 510 0K 74 0, 0.0 -10,-0.2 0, 0.0 -12,-0.1 -0.642 26.6 173.6 -72.8 134.2 -105.6 -83.6 5.5 521 526 A L - 0 0 114 -12,-2.0 -13,-0.1 -2,-0.3 -11,-0.1 0.843 29.5-127.2-110.6 -46.0 -104.3 -83.2 9.0 522 527 A L - 0 0 36 -13,-0.3 2,-0.5 -15,-0.1 -14,-0.3 0.605 13.6-146.4 85.5 115.5 -106.0 -80.3 10.9 523 528 A Y E -Q 507 0J 52 -16,-3.7 -16,-1.9 2,-0.0 2,-0.4 -0.953 15.8-176.4-106.7 127.6 -104.0 -77.6 12.6 524 529 A V E -Q 506 0J 5 -2,-0.5 -18,-0.2 -18,-0.2 5,-0.1 -0.989 41.9 -95.6-118.1 137.7 -105.3 -76.1 15.8 525 530 A N > - 0 0 0 -20,-3.2 4,-2.4 -2,-0.4 3,-0.3 -0.265 34.5-133.2 -46.6 126.1 -103.5 -73.2 17.5 526 531 A Q H > S+ 0 0 109 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.868 102.3 51.4 -58.7 -42.4 -101.3 -74.9 20.1 527 532 A V H > S+ 0 0 9 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.907 111.9 48.1 -60.7 -41.6 -102.2 -72.4 23.0 528 533 A L H > S+ 0 0 0 -3,-0.3 4,-2.9 2,-0.2 3,-0.3 0.954 107.4 56.8 -60.5 -46.9 -105.9 -73.1 22.3 529 534 A R H < S+ 0 0 106 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.907 110.8 44.8 -49.8 -41.6 -105.1 -76.8 22.2 530 535 A E H < S+ 0 0 133 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.778 118.8 38.6 -77.8 -31.2 -103.7 -76.5 25.8 531 536 A K H < S+ 0 0 69 -4,-1.9 2,-0.3 -3,-0.3 -2,-0.2 0.827 99.9 79.9 -89.2 -35.6 -106.4 -74.3 27.3 532 537 A L S < S- 0 0 7 -4,-2.9 24,-0.0 -5,-0.2 5,-0.0 -0.608 90.9-106.9 -83.9 130.9 -109.5 -75.8 25.8 533 538 A N > - 0 0 87 -2,-0.3 4,-2.0 1,-0.2 3,-0.3 -0.368 29.5-134.9 -44.2 116.6 -111.0 -79.0 27.2 534 539 A P H > S+ 0 0 100 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.742 103.4 59.5 -61.3 -22.1 -110.1 -81.5 24.4 535 540 A E H > S+ 0 0 160 2,-0.2 4,-1.5 1,-0.2 -3,-0.0 0.974 108.4 44.0 -65.7 -54.9 -113.7 -83.0 24.5 536 541 A I H > S+ 0 0 36 -3,-0.3 4,-2.5 1,-0.2 5,-0.3 0.873 110.1 56.1 -51.2 -47.9 -115.1 -79.5 23.6 537 542 A L H X S+ 0 0 5 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.935 106.2 49.4 -56.3 -47.8 -112.5 -78.9 20.9 538 543 A K H < S+ 0 0 174 -4,-1.8 4,-0.4 1,-0.2 -1,-0.2 0.892 113.5 49.5 -60.5 -36.4 -113.4 -82.2 19.1 539 544 A R H < S+ 0 0 117 -4,-1.5 4,-0.3 1,-0.2 3,-0.3 0.895 120.5 30.5 -67.3 -46.0 -117.0 -81.1 19.3 540 545 A I H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 3,-0.3 0.618 91.5 91.3 -91.7 -16.4 -116.6 -77.5 17.9 541 546 A E H X S+ 0 0 48 -4,-2.2 4,-2.3 -5,-0.3 -1,-0.2 0.767 84.0 55.6 -63.0 -27.7 -113.7 -77.8 15.5 542 547 A K H > S+ 0 0 183 -4,-0.4 4,-1.8 -3,-0.3 -1,-0.3 0.960 113.1 41.5 -60.0 -54.7 -115.9 -78.5 12.5 543 548 A E H > S+ 0 0 49 -3,-0.3 4,-2.6 -4,-0.3 6,-0.3 0.771 111.9 57.3 -63.3 -30.2 -117.9 -75.4 13.0 544 549 A L H X S+ 0 0 3 -4,-2.1 4,-1.5 2,-0.2 5,-0.2 0.897 108.3 45.8 -73.2 -40.9 -114.6 -73.5 13.9 545 550 A I H < S+ 0 0 69 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.897 116.4 46.5 -63.6 -40.1 -113.1 -74.3 10.5 546 551 A E H < S+ 0 0 142 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.904 122.3 32.9 -69.8 -46.6 -116.3 -73.5 8.7 547 552 A K H < S- 0 0 93 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.542 93.4-138.8 -92.1 -11.6 -117.0 -70.1 10.5 548 553 A G S < S+ 0 0 22 -4,-1.5 2,-0.3 -5,-0.2 20,-0.2 0.596 75.9 63.1 64.1 14.5 -113.3 -69.1 11.0 549 554 A S S S- 0 0 6 -6,-0.3 3,-0.2 -5,-0.2 -2,-0.2 -0.967 70.8-137.8-158.4 155.1 -114.1 -67.8 14.5 550 555 A L S > S+ 0 0 1 14,-0.4 3,-2.3 -2,-0.3 6,-0.2 0.596 78.7 100.6 -81.1 -17.3 -115.3 -69.1 18.0 551 556 A K T 3 S+ 0 0 108 1,-0.3 -1,-0.1 10,-0.1 5,-0.1 0.762 88.5 30.7 -52.2 -40.4 -117.6 -66.1 18.5 552 557 A D T 3 S+ 0 0 108 -3,-0.2 -1,-0.3 2,-0.1 -2,-0.1 -0.062 88.4 120.4-110.7 33.8 -120.9 -67.7 17.6 553 558 A I X - 0 0 0 -3,-2.3 3,-1.0 3,-0.1 2,-0.2 -0.850 63.9-123.4 -99.5 131.8 -120.2 -71.3 18.7 554 559 A P T 3 S+ 0 0 67 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 -0.493 86.8 14.8 -77.3 142.5 -122.5 -72.6 21.3 555 560 A D T 3 S+ 0 0 136 1,-0.3 -15,-0.1 -2,-0.2 -19,-0.0 0.658 83.8 128.9 67.4 22.7 -121.1 -73.9 24.6 556 561 A V S < S- 0 0 7 -3,-1.0 -1,-0.3 -6,-0.2 5,-0.1 -0.935 71.4-104.1 -93.6 128.4 -117.6 -72.4 24.2 557 562 A P > - 0 0 62 0, 0.0 4,-2.2 0, 0.0 3,-0.4 -0.178 20.2-126.7 -54.9 145.0 -116.9 -70.5 27.5 558 563 A E H > S+ 0 0 113 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.911 109.1 57.0 -61.9 -42.2 -117.2 -66.8 27.2 559 564 A K H > S+ 0 0 182 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.860 108.5 47.2 -55.6 -38.1 -113.6 -66.3 28.7 560 565 A I H > S+ 0 0 26 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.892 111.6 51.4 -71.3 -41.1 -112.2 -68.5 25.9 561 566 A K H < S+ 0 0 32 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.886 110.9 47.8 -60.2 -39.2 -114.2 -66.6 23.3 562 567 A K H < S+ 0 0 117 -4,-2.5 3,-0.3 -5,-0.2 -159,-0.2 0.893 118.2 39.0 -74.3 -39.4 -112.9 -63.3 24.5 563 568 A V H < S+ 0 0 12 -4,-1.8 2,-1.8 -5,-0.2 -161,-0.4 0.914 107.5 61.8 -76.6 -46.0 -109.2 -64.3 24.7 564 569 A F S < S+ 0 0 2 -4,-2.6 -14,-0.4 -5,-0.2 2,-0.2 -0.376 72.8 154.4 -89.2 61.9 -109.0 -66.4 21.5 565 570 A V - 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