==== 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 03-OCT-02 1MXR . COMPND 2 MOLECULE: RIBONUCLEOTIDE REDUCTASE R2; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.A.ANDERSSON,M.HOGBOM,P.NORDLUND . 678 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23931.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 514 75.8 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 . 22 3.2 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 . 4 0.6 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 . 18 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 388 57.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.2 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 0 2 2 0 2 2 0 2 0 2 0 0 0 4 0 2 0 2 0 0 0 2 0 1 1 2 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 . 5 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 A 0 0 94 0, 0.0 2,-0.3 0, 0.0 168,-0.1 0.000 360.0 360.0 360.0 8.1 13.7 -13.5 29.1 2 2 A Y - 0 0 22 496,-0.1 2,-0.4 2,-0.0 500,-0.1 -0.610 360.0-165.9 -81.6 144.2 14.4 -10.2 30.7 3 3 A T - 0 0 30 -2,-0.3 3,-0.4 94,-0.1 492,-0.1 -0.998 26.6-146.5-135.9 144.0 17.9 -8.8 30.3 4 4 A T S S+ 0 0 0 -2,-0.4 425,-0.1 490,-0.3 426,-0.1 0.561 101.0 25.3 -78.2 -13.4 19.7 -6.0 32.0 5 5 A F S S- 0 0 2 489,-0.1 -1,-0.3 20,-0.0 19,-0.2 -0.545 79.4-151.1-153.1 88.4 21.5 -5.1 28.8 6 6 A S - 0 0 7 -3,-0.4 19,-0.1 17,-0.2 18,-0.0 -0.341 8.2-149.3 -59.6 128.4 19.7 -6.0 25.6 7 7 A Q + 0 0 104 -2,-0.1 2,-0.4 2,-0.1 -1,-0.1 0.493 63.7 101.1 -85.4 -0.8 22.3 -6.6 22.9 8 8 A T S S- 0 0 89 1,-0.1 2,-1.3 474,-0.0 16,-0.1 -0.737 76.3-125.3 -87.3 129.1 20.3 -5.5 19.9 9 9 A K + 0 0 114 -2,-0.4 2,-0.3 15,-0.1 -2,-0.1 -0.573 46.0 174.9 -72.9 96.4 21.0 -2.0 18.5 10 10 A N - 0 0 19 -2,-1.3 2,-1.0 468,-0.0 14,-0.1 -0.740 39.7-114.7-109.5 155.8 17.4 -0.6 18.6 11 11 A D > - 0 0 74 -2,-0.3 3,-1.7 1,-0.2 4,-0.4 -0.749 25.6-163.3 -87.1 105.5 15.9 2.8 17.9 12 12 A Q T 3 S+ 0 0 8 -2,-1.0 3,-0.5 1,-0.3 20,-0.2 0.686 83.3 67.5 -66.9 -16.4 14.7 3.8 21.3 13 13 A L T 3 S+ 0 0 63 1,-0.2 -1,-0.3 18,-0.1 -2,-0.0 0.710 102.9 47.6 -75.1 -16.4 12.5 6.5 19.8 14 14 A K S < S+ 0 0 167 -3,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.424 86.7 101.8-106.3 0.6 10.3 3.8 18.2 15 15 A E S S- 0 0 33 -3,-0.5 2,-0.1 -4,-0.4 4,-0.1 -0.496 76.8-111.3 -80.2 153.8 9.8 1.5 21.1 16 16 A P - 0 0 29 0, 0.0 4,-0.3 0, 0.0 84,-0.3 -0.345 32.1-108.6 -72.2 166.7 6.4 1.5 23.0 17 17 A M S S+ 0 0 0 1,-0.1 83,-2.5 82,-0.1 84,-0.6 0.911 101.6 24.7 -62.3 -41.8 6.6 2.8 26.6 18 18 A F B S+A 99 0A 5 81,-0.3 81,-0.2 82,-0.2 -1,-0.1 -0.924 117.5 19.3-126.4 152.3 6.1 -0.7 27.9 19 19 A F S S+ 0 0 21 79,-2.7 80,-0.1 -2,-0.3 -1,-0.1 0.485 90.0 108.6 73.1 6.6 6.7 -4.3 26.7 20 20 A G S S- 0 0 26 78,-0.3 -1,-0.2 -4,-0.3 81,-0.1 0.030 86.3 -39.1 -88.3-153.8 9.2 -3.5 24.0 21 21 A Q S S- 0 0 37 79,-0.2 -1,-0.2 1,-0.1 3,-0.1 -0.509 72.8-105.2 -69.8 132.0 12.9 -4.3 24.1 22 22 A P - 0 0 28 0, 0.0 -16,-0.2 0, 0.0 78,-0.2 -0.269 48.1 -93.2 -55.7 146.9 14.3 -3.7 27.6 23 23 A V + 0 0 1 76,-0.9 -17,-0.2 1,-0.1 3,-0.1 -0.405 45.8 176.8 -64.9 130.0 16.4 -0.5 27.6 24 24 A N + 0 0 2 1,-0.3 2,-0.3 -19,-0.2 -1,-0.1 0.772 64.0 35.8 -97.3 -82.3 20.1 -1.0 27.0 25 25 A V S S- 0 0 3 -19,-0.1 2,-0.9 452,-0.1 -1,-0.3 -0.533 73.6-140.6 -77.0 131.7 21.9 2.4 26.9 26 26 A A + 0 0 2 395,-0.3 2,-0.3 -2,-0.3 437,-0.1 -0.817 38.2 161.6 -90.0 106.3 20.6 5.0 29.3 27 27 A R - 0 0 10 -2,-0.9 433,-0.1 3,-0.1 3,-0.1 -0.949 29.0-172.8-128.4 151.9 20.8 8.2 27.2 28 28 A Y + 0 0 8 -2,-0.3 3,-0.1 431,-0.2 -1,-0.0 0.100 61.8 96.7-133.1 21.0 19.1 11.6 27.8 29 29 A D S S+ 0 0 27 1,-0.1 2,-0.3 444,-0.0 -1,-0.1 0.561 96.1 17.4 -87.6 -10.8 20.0 13.5 24.6 30 30 A Q - 0 0 47 -3,-0.1 2,-0.3 3,-0.0 73,-0.1 -0.967 66.6-162.7-155.1 159.6 16.6 12.6 23.0 31 31 A Q - 0 0 55 -2,-0.3 3,-0.3 1,-0.1 -18,-0.1 -0.996 27.8-145.8-148.3 147.1 13.2 11.3 24.0 32 32 A K S S+ 0 0 54 -2,-0.3 2,-0.5 1,-0.3 -1,-0.1 0.876 108.8 22.2 -72.7 -40.5 10.2 9.7 22.5 33 33 A Y >> - 0 0 27 1,-0.1 3,-1.3 -3,-0.1 4,-0.6 -0.906 69.6-166.5-130.0 103.7 8.2 11.6 25.1 34 34 A D H 3> S+ 0 0 89 -2,-0.5 4,-2.7 -3,-0.3 5,-0.2 0.702 78.4 80.4 -64.6 -16.3 9.9 14.7 26.6 35 35 A I H 3> S+ 0 0 36 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.873 91.6 51.8 -59.2 -34.9 7.4 14.9 29.4 36 36 A F H <> S+ 0 0 0 -3,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.886 109.4 48.8 -72.0 -33.7 9.3 12.2 31.3 37 37 A E H X S+ 0 0 14 -4,-0.6 4,-2.6 -3,-0.2 -2,-0.2 0.907 111.6 50.1 -66.6 -41.9 12.6 14.0 30.9 38 38 A K H X S+ 0 0 114 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.886 109.8 51.0 -62.8 -38.2 10.9 17.2 32.2 39 39 A L H X S+ 0 0 9 -4,-2.1 4,-2.9 -5,-0.2 5,-0.2 0.922 109.2 50.2 -65.8 -41.3 9.5 15.3 35.1 40 40 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.964 112.6 47.8 -58.9 -49.4 13.0 13.9 36.0 41 41 A E H X S+ 0 0 82 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.919 113.3 47.0 -60.3 -43.1 14.4 17.4 35.8 42 42 A K H X S+ 0 0 112 -4,-2.7 4,-1.3 2,-0.2 -1,-0.2 0.946 112.0 49.2 -65.0 -44.9 11.6 18.9 38.0 43 43 A Q H < S+ 0 0 10 -4,-2.9 3,-0.5 1,-0.2 4,-0.2 0.910 111.5 49.4 -61.5 -43.2 11.8 16.2 40.6 44 44 A L H >< S+ 0 0 4 -4,-2.7 3,-1.4 -5,-0.2 -1,-0.2 0.884 107.4 56.0 -61.8 -36.2 15.7 16.6 40.8 45 45 A S H 3< S+ 0 0 58 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.763 106.0 52.4 -66.4 -23.6 15.1 20.3 41.2 46 46 A F T 3< S+ 0 0 27 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.407 76.7 148.1 -92.5 1.9 12.9 19.6 44.2 47 47 A F < + 0 0 57 -3,-1.4 2,-0.3 -4,-0.2 -3,-0.1 -0.066 21.4 174.5 -42.9 126.2 15.5 17.5 46.0 48 48 A W - 0 0 23 185,-0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.979 30.7-135.5-139.3 152.6 15.0 17.9 49.8 49 49 A R > - 0 0 42 -2,-0.3 3,-1.6 1,-0.1 4,-0.4 -0.930 12.7-154.1-109.7 112.1 16.5 16.2 52.9 50 50 A P G > S+ 0 0 0 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.864 88.9 61.6 -51.6 -45.0 13.9 15.4 55.6 51 51 A E G 3 S+ 0 0 64 1,-0.3 4,-0.2 3,-0.0 70,-0.0 0.656 92.8 66.1 -62.3 -16.6 16.2 15.6 58.6 52 52 A E G < S+ 0 0 159 -3,-1.6 2,-0.3 2,-0.1 -1,-0.3 0.710 79.2 99.7 -77.5 -19.3 16.9 19.2 57.9 53 53 A V S < S- 0 0 20 -3,-2.1 2,-0.8 -4,-0.4 173,-0.1 -0.505 81.2-122.2 -73.5 129.3 13.3 20.1 58.7 54 54 A D + 0 0 108 -2,-0.3 3,-0.2 1,-0.2 175,-0.1 -0.577 45.0 157.1 -72.8 108.3 12.9 21.5 62.2 55 55 A V >> + 0 0 5 -2,-0.8 3,-0.7 -4,-0.2 4,-0.7 0.111 37.8 115.0-115.1 18.4 10.4 19.2 64.0 56 56 A S T 34 S+ 0 0 83 1,-0.2 4,-0.4 2,-0.2 3,-0.1 0.742 79.8 43.4 -61.6 -25.7 11.6 20.2 67.4 57 57 A R T 3> S+ 0 0 110 -3,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.583 94.4 79.2 -96.4 -12.6 8.3 21.9 68.3 58 58 A D H <> S+ 0 0 2 -3,-0.7 4,-3.0 1,-0.2 5,-0.2 0.828 88.9 56.2 -65.3 -30.7 6.1 19.2 66.9 59 59 A R H X S+ 0 0 86 -4,-0.7 4,-2.8 2,-0.2 5,-0.2 0.931 108.7 46.4 -65.2 -44.9 6.6 17.0 70.0 60 60 A I H > S+ 0 0 115 -4,-0.4 4,-1.3 2,-0.2 -2,-0.2 0.956 116.4 46.0 -60.7 -50.3 5.4 19.8 72.3 61 61 A D H < S+ 0 0 16 -4,-2.4 4,-0.3 1,-0.2 3,-0.3 0.938 115.5 45.3 -57.9 -50.3 2.4 20.5 70.0 62 62 A Y H >< S+ 0 0 17 -4,-3.0 3,-1.7 1,-0.2 -2,-0.2 0.931 109.8 52.0 -62.0 -49.3 1.5 16.8 69.6 63 63 A Q H 3< S+ 0 0 88 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.787 110.3 52.5 -61.1 -23.5 1.8 15.8 73.2 64 64 A A T 3< S+ 0 0 83 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.430 85.2 105.4 -92.5 -1.1 -0.6 18.8 74.0 65 65 A L S < S- 0 0 7 -3,-1.7 5,-0.1 -4,-0.3 -3,-0.0 -0.510 83.9 -99.6 -76.4 149.0 -3.3 17.8 71.6 66 66 A P >> - 0 0 58 0, 0.0 4,-1.8 0, 0.0 3,-0.8 -0.335 41.7-104.1 -63.2 155.0 -6.5 16.3 73.0 67 67 A E H 3> S+ 0 0 139 1,-0.3 4,-2.4 2,-0.2 5,-0.1 0.854 119.0 51.9 -50.5 -46.0 -6.5 12.5 72.7 68 68 A H H 3> S+ 0 0 51 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.843 109.4 50.7 -63.9 -33.4 -8.9 12.2 69.8 69 69 A E H <> S+ 0 0 28 -3,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.826 107.7 52.9 -71.9 -32.1 -6.8 14.7 67.8 70 70 A K H X S+ 0 0 21 -4,-1.8 4,-3.0 2,-0.2 5,-0.3 0.937 109.7 50.6 -63.8 -44.5 -3.7 12.6 68.5 71 71 A H H X S+ 0 0 23 -4,-2.4 4,-2.2 -5,-0.2 5,-0.3 0.907 112.0 45.8 -58.6 -44.6 -5.7 9.7 67.2 72 72 A I H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 5,-0.2 0.957 115.8 45.7 -65.4 -49.8 -6.7 11.6 64.0 73 73 A F H X S+ 0 0 2 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.947 117.7 41.2 -59.3 -51.2 -3.2 12.9 63.4 74 74 A I H X S+ 0 0 17 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.817 111.9 54.1 -72.4 -31.8 -1.3 9.6 64.0 75 75 A S H X S+ 0 0 0 -4,-2.2 4,-1.9 -5,-0.3 -1,-0.2 0.920 112.1 46.2 -66.8 -42.5 -3.9 7.4 62.2 76 76 A N H X S+ 0 0 2 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.935 112.7 49.4 -63.7 -45.1 -3.4 9.7 59.1 77 77 A L H X S+ 0 0 1 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.893 108.6 53.2 -63.9 -40.0 0.4 9.6 59.4 78 78 A K H X S+ 0 0 19 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.896 108.8 49.5 -63.3 -37.8 0.4 5.8 59.7 79 79 A Y H X S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.923 109.7 51.0 -67.5 -42.3 -1.7 5.5 56.5 80 80 A Q H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.913 110.3 50.7 -58.8 -42.2 0.7 7.9 54.6 81 81 A T H X S+ 0 0 0 -4,-2.4 4,-1.5 2,-0.2 285,-0.3 0.885 109.7 50.1 -65.1 -39.3 3.6 5.8 55.9 82 82 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 3,-0.4 0.966 111.0 48.3 -61.9 -50.7 1.9 2.6 54.6 83 83 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.902 114.6 43.8 -63.3 -40.3 1.3 4.0 51.2 84 84 A D H X S+ 0 0 0 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.715 105.5 60.9 -80.7 -15.3 4.8 5.3 50.6 85 85 A S H X S+ 0 0 1 -4,-1.5 4,-1.2 -3,-0.4 -1,-0.2 0.932 112.7 40.9 -67.0 -45.0 6.4 2.2 52.0 86 86 A I H X S+ 0 0 3 -4,-2.1 4,-3.0 1,-0.2 -2,-0.2 0.927 115.7 50.2 -66.0 -43.7 4.6 0.5 49.0 87 87 A Q H < S+ 0 0 0 -4,-2.6 28,-0.2 1,-0.2 -1,-0.2 0.729 101.9 62.8 -70.2 -22.9 5.4 3.4 46.6 88 88 A G H < S+ 0 0 4 -4,-1.5 4,-0.3 27,-0.2 -1,-0.2 0.944 120.9 19.2 -66.8 -43.7 9.1 3.3 47.5 89 89 A R H X S+ 0 0 0 -4,-1.2 4,-2.3 -3,-0.2 3,-0.5 0.861 111.4 70.5 -94.6 -35.0 9.5 -0.2 46.2 90 90 A S H X>S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.7 0.824 91.9 53.3 -64.3 -39.9 6.6 -1.0 43.9 91 91 A P H >>S+ 0 0 0 0, 0.0 5,-1.9 0, 0.0 4,-1.5 0.918 115.5 45.2 -62.7 -34.4 7.3 1.2 40.8 92 92 A N H 45S+ 0 0 0 -3,-0.5 -2,-0.2 -4,-0.3 -3,-0.1 0.912 119.3 38.1 -74.1 -41.6 10.8 -0.4 40.7 93 93 A V H <5S+ 0 0 13 -4,-2.3 -3,-0.2 3,-0.1 -1,-0.1 0.880 129.9 29.4 -80.3 -29.4 9.8 -4.0 41.2 94 94 A A H <5S+ 0 0 2 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.1 0.834 130.4 26.9-100.2 -34.2 6.6 -3.9 39.1 95 95 A L T >X4 S- 0 0 0 -84,-0.6 4,-2.1 1,-0.1 3,-0.5 -0.994 73.6-134.0-127.8 140.0 12.2 3.7 26.7 102 102 A P H > S+ 0 0 2 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.853 100.4 56.2 -62.6 -36.4 15.0 5.3 28.7 103 103 A E H > S+ 0 0 4 1,-0.2 4,-1.8 2,-0.2 -63,-0.1 0.870 112.0 43.9 -67.5 -32.4 13.3 8.5 29.8 104 104 A L H > S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.870 110.8 55.1 -77.5 -37.0 10.5 6.5 31.4 105 105 A E H X S+ 0 0 4 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.956 113.4 41.2 -58.7 -51.6 12.9 4.0 33.0 106 106 A T H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.884 111.5 56.2 -68.5 -35.3 14.8 6.8 34.7 107 107 A W H X S+ 0 0 0 -4,-1.8 4,-3.1 -5,-0.3 5,-0.2 0.947 108.1 48.6 -59.7 -45.6 11.6 8.6 35.6 108 108 A V H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.918 112.6 47.3 -60.9 -42.7 10.3 5.5 37.4 109 109 A E H X S+ 0 0 2 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.830 114.7 46.8 -68.5 -32.2 13.5 5.0 39.3 110 110 A T H X S+ 0 0 2 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.899 112.5 50.0 -72.2 -44.2 13.6 8.8 40.3 111 111 A W H X S+ 0 0 0 -4,-3.1 4,-1.7 -5,-0.2 -2,-0.2 0.951 112.8 46.6 -56.2 -53.6 9.9 8.6 41.3 112 112 A A H X S+ 0 0 0 -4,-2.8 4,-1.4 -5,-0.2 -1,-0.2 0.919 111.5 51.7 -58.5 -45.2 10.5 5.5 43.5 113 113 A F H >X S+ 0 0 8 -4,-1.9 4,-1.4 1,-0.2 3,-0.5 0.927 106.1 53.9 -58.3 -43.8 13.6 7.1 45.0 114 114 A S H 3X S+ 0 0 5 -4,-2.7 4,-1.8 1,-0.3 -1,-0.2 0.851 104.1 57.1 -62.0 -30.8 11.6 10.3 45.9 115 115 A E H 3X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 -1,-0.3 0.852 100.8 55.7 -67.5 -34.2 9.1 8.0 47.7 116 116 A T H < S+ 0 0 0 -4,-2.2 3,-0.9 2,-0.2 4,-0.4 0.977 116.3 47.6 -71.5 -53.0 8.3 13.0 62.3 126 126 A I H >X S+ 0 0 0 -4,-3.1 4,-1.9 1,-0.3 3,-1.5 0.912 110.1 49.9 -56.3 -47.2 7.4 9.9 64.2 127 127 A R H 3< S+ 0 0 115 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.754 112.5 50.7 -67.0 -19.5 10.6 9.5 66.1 128 128 A N T << S+ 0 0 52 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.333 115.0 39.0-100.4 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139 A D H 3X S+ 0 0 40 -4,-1.6 4,-2.8 -5,-0.3 -1,-0.2 0.823 96.0 65.1 -65.1 -28.5 0.5 -0.9 64.1 140 140 A I H 3< S+ 0 0 0 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.911 106.9 43.1 -59.0 -40.0 0.8 0.1 60.4 141 141 A V H << S+ 0 0 3 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.913 124.8 32.0 -72.1 -41.5 1.2 -3.6 59.6 142 142 A T H < S+ 0 0 73 -4,-1.7 2,-0.6 206,-0.1 -2,-0.2 0.590 82.2 116.3 -96.1 -12.4 -1.5 -5.0 61.9 143 143 A N X - 0 0 13 -4,-2.8 4,-2.5 -5,-0.2 5,-0.3 -0.427 50.6-156.8 -66.1 111.8 -4.1 -2.3 62.0 144 144 A E H > S+ 0 0 146 -2,-0.6 4,-2.1 1,-0.2 -1,-0.2 0.868 90.5 48.0 -54.9 -42.6 -7.3 -3.7 60.5 145 145 A Q H > S+ 0 0 37 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.863 111.3 49.8 -71.4 -35.3 -8.8 -0.3 59.5 146 146 A I H > S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.940 114.2 45.1 -68.2 -44.1 -5.6 0.9 57.9 147 147 A Q H X S+ 0 0 20 -4,-2.5 4,-0.7 1,-0.2 -2,-0.2 0.856 110.0 55.0 -69.1 -31.6 -5.3 -2.3 55.8 148 148 A K H >< S+ 0 0 83 -4,-2.1 3,-0.7 -5,-0.3 -1,-0.2 0.917 106.8 51.2 -65.9 -39.0 -8.9 -2.2 54.9 149 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214 B C H X S+ 0 0 2 -4,-1.4 4,-1.0 1,-0.2 -1,-0.2 0.944 112.9 45.7 -64.4 -44.9 42.1 7.1 32.2 555 215 B S H X S+ 0 0 0 -4,-2.2 4,-1.3 1,-0.2 3,-0.5 0.913 113.9 48.2 -63.3 -44.9 39.9 10.1 32.7 556 216 B F H X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.740 97.2 69.4 -72.9 -18.8 42.1 11.7 35.2 557 217 B A H X S+ 0 0 3 -4,-1.7 4,-0.7 -5,-0.3 -1,-0.2 0.893 102.6 47.7 -64.8 -34.9 45.2 11.2 33.1 558 218 B F H ><>S+ 0 0 1 -4,-1.0 5,-2.0 -3,-0.5 3,-1.4 0.945 107.8 54.3 -67.9 -44.3 43.7 13.8 30.8 559 219 B A H ><5S+ 0 0 6 -4,-1.3 3,-1.8 1,-0.3 -2,-0.2 0.842 99.9 61.9 -58.7 -31.9 42.9 16.1 33.8 560 220 B E H 3<5S+ 0 0 83 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.810 103.9 48.8 -63.6 -27.5 46.6 15.9 34.8 561 221 B R T <<5S- 0 0 72 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.265 122.2-110.3 -93.8 10.3 47.4 17.6 31.5 562 222 B E T < 5S+ 0 0 136 -3,-1.8 2,-0.3 1,-0.3 3,-0.2 0.831 79.6 126.4 64.0 33.4 44.7 20.2 32.1 563 223 B L < + 0 0 37 -5,-2.0 -1,-0.3 1,-0.2 -2,-0.2 -0.912 62.5 14.3-121.9 151.6 42.5 18.8 29.4 564 224 B M S > S+ 0 0 0 -2,-0.3 4,-2.0 -167,-0.2 -1,-0.2 0.942 73.5 162.3 51.9 50.8 38.9 17.6 29.4 565 225 B E H > + 0 0 72 -3,-0.2 4,-1.8 2,-0.2 5,-0.1 0.725 66.4 56.3 -75.5 -22.6 38.5 19.4 32.8 566 226 B G H > S+ 0 0 2 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.943 109.7 46.5 -71.8 -48.9 34.7 19.4 32.7 567 227 B N H > S+ 0 0 0 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.938 110.0 56.0 -55.0 -46.9 34.7 15.7 32.3 568 228 B A H X S+ 0 0 3 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.891 105.2 50.0 -55.3 -42.3 37.3 15.5 35.2 569 229 B K H X S+ 0 0 106 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.915 113.2 47.2 -63.6 -41.8 35.0 17.4 37.5 570 230 B I H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.948 111.6 49.0 -65.7 -46.1 32.1 15.0 36.7 571 231 B I H X S+ 0 0 0 -4,-3.2 4,-3.1 1,-0.2 5,-0.2 0.864 106.9 57.4 -63.8 -32.8 34.3 11.9 37.1 572 232 B R H X S+ 0 0 136 -4,-2.3 4,-1.8 -5,-0.3 -1,-0.2 0.935 109.7 44.2 -60.3 -44.1 35.5 13.3 40.5 573 233 B L H X S+ 0 0 34 -4,-1.7 4,-1.5 2,-0.2 -2,-0.2 0.901 113.9 51.0 -68.2 -38.2 31.9 13.5 41.7 574 234 B I H X S+ 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