==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-OCT-08 3EWQ . COMPND 2 MOLECULE: NON-STRUCTURAL PROTEIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN CORONAVIRUS 229E; . AUTHOR Y.XU,L.CONG,C.CHEN,L.WEI,Q.ZHAO,X.XU,Y.MA,M.BARTLAM,Z.RAO . 167 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8677.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 110 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 6.6 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 1.2 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 . 17 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 29.9 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+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 1 1 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 1 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 PARALLEL BRIDGES PER LADDER . 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 K 0 0 238 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -10.9 9.7 34.1 25.5 2 2 A E - 0 0 50 1,-0.1 25,-0.1 26,-0.1 24,-0.1 -0.632 360.0-153.4 -78.4 127.7 9.4 32.2 28.8 3 3 A K S S+ 0 0 161 -2,-0.4 2,-0.6 23,-0.3 24,-0.2 0.862 77.1 56.5 -72.2 -42.7 10.6 28.6 28.3 4 4 A L S S- 0 0 45 22,-2.6 2,-0.3 19,-0.1 24,-0.2 -0.844 82.0-135.6 -97.0 123.5 8.7 26.9 31.1 5 5 A N - 0 0 138 -2,-0.6 12,-0.3 1,-0.1 2,-0.1 -0.600 20.9-116.1 -75.7 133.9 4.9 27.3 31.1 6 6 A A - 0 0 33 -2,-0.3 10,-0.3 1,-0.1 3,-0.1 -0.404 12.1-146.3 -60.6 138.3 3.0 28.1 34.4 7 7 A F S S+ 0 0 51 8,-2.0 2,-0.3 1,-0.2 9,-0.2 0.622 81.9 7.5 -79.8 -12.9 0.7 25.3 35.4 8 8 A L E -A 15 0A 45 7,-1.2 7,-3.7 2,-0.0 2,-0.4 -0.956 58.1-161.2-166.1 144.8 -1.7 27.9 36.8 9 9 A V E -A 14 0A 94 -2,-0.3 2,-0.4 5,-0.3 5,-0.2 -0.991 8.6-178.5-129.2 134.2 -2.2 31.7 37.1 10 10 A H E > -A 13 0A 43 3,-3.3 3,-2.4 -2,-0.4 -2,-0.0 -0.933 62.0 -55.2-133.3 114.9 -4.3 33.4 39.7 11 11 A D T 3 S- 0 0 128 -2,-0.4 132,-0.1 1,-0.3 -1,-0.1 -0.340 124.6 -12.8 55.6-124.2 -4.6 37.2 39.5 12 12 A N T 3 S+ 0 0 22 130,-0.1 135,-2.0 127,-0.1 2,-0.5 0.272 121.1 91.6 -92.5 13.4 -1.0 38.5 39.6 13 13 A V E < -Ab 10 147A 0 -3,-2.4 -3,-3.3 133,-0.2 2,-0.4 -0.932 54.3-167.7-120.2 123.0 0.5 35.2 40.7 14 14 A A E -Ab 9 148A 14 133,-2.1 135,-2.6 -2,-0.5 2,-0.4 -0.935 12.7-147.4-109.8 134.7 1.8 32.6 38.2 15 15 A F E -Ab 8 149A 2 -7,-3.7 -8,-2.0 -2,-0.4 -7,-1.2 -0.873 16.3-178.7-111.1 133.0 2.6 29.0 39.4 16 16 A Y E - b 0 150A 5 133,-2.5 135,-1.9 -2,-0.4 2,-0.4 -0.890 17.0-144.1-127.0 154.1 5.4 26.7 38.0 17 17 A Q E + b 0 151A 66 -12,-0.3 2,-0.2 -2,-0.3 135,-0.2 -0.984 47.0 97.8-119.6 126.5 6.6 23.2 38.8 18 18 A G - 0 0 11 133,-2.0 135,-0.1 -2,-0.4 -2,-0.1 -0.850 65.4 -91.6 175.4 164.7 10.3 22.2 38.6 19 19 A D > - 0 0 75 -2,-0.2 4,-2.3 133,-0.1 5,-0.2 -0.213 59.4 -86.9 -73.4 179.6 13.5 21.7 40.6 20 20 A V H > S+ 0 0 4 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.894 129.4 49.9 -57.4 -46.0 15.9 24.6 41.1 21 21 A D H > S+ 0 0 85 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 112.0 50.1 -61.5 -39.4 17.8 24.0 37.8 22 22 A T H > S+ 0 0 54 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.911 115.8 38.7 -66.3 -44.2 14.5 23.8 35.9 23 23 A V H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.879 113.5 54.1 -80.5 -35.5 13.0 27.1 37.3 24 24 A V H < S+ 0 0 23 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.921 120.4 34.7 -61.2 -44.0 16.2 29.1 37.2 25 25 A N H < S+ 0 0 80 -4,-1.9 -2,-0.2 -5,-0.3 -22,-0.2 0.743 126.2 38.8 -78.4 -27.6 16.6 28.1 33.5 26 26 A G H < S+ 0 0 8 -4,-1.8 -22,-2.6 -5,-0.2 2,-0.4 0.615 101.8 72.0-103.0 -13.9 12.9 28.1 32.5 27 27 A V S < S- 0 0 5 -4,-2.1 2,-0.7 -24,-0.2 -22,-0.1 -0.853 70.0-132.0-111.9 138.0 11.4 31.1 34.3 28 28 A D + 0 0 81 -2,-0.4 2,-0.3 -24,-0.2 -26,-0.1 -0.775 50.3 134.9 -86.8 116.1 11.7 34.8 33.8 29 29 A F - 0 0 40 -2,-0.7 3,-0.1 -5,-0.1 89,-0.1 -0.971 55.8-133.8-156.5 154.5 12.4 36.5 37.1 30 30 A D S S+ 0 0 80 86,-2.3 56,-0.4 1,-0.3 2,-0.3 0.836 90.7 0.8 -82.6 -35.7 14.7 39.2 38.6 31 31 A F E -c 117 0A 0 85,-1.3 87,-2.1 54,-0.1 2,-0.4 -0.984 64.6-133.2-151.4 151.1 15.6 37.2 41.8 32 32 A I E -cd 118 87A 0 54,-2.5 56,-3.0 -2,-0.3 2,-0.5 -0.847 23.1-131.3-104.5 138.2 14.9 33.8 43.3 33 33 A V E - d 0 88A 0 85,-2.7 2,-0.6 -2,-0.4 56,-0.2 -0.815 12.1-153.0 -89.2 128.7 14.0 33.5 47.0 34 34 A N E - d 0 89A 0 54,-1.9 56,-2.6 -2,-0.5 2,-1.2 -0.911 16.6-135.2 -97.6 119.6 15.8 30.9 49.1 35 35 A A E + d 0 90A 36 -2,-0.6 12,-0.4 54,-0.2 56,-0.2 -0.704 54.5 154.5 -73.4 98.4 13.7 29.6 52.0 36 36 A A - 0 0 6 54,-2.6 56,-0.3 -2,-1.2 2,-0.3 0.106 36.7-110.4-111.3-153.4 16.6 29.9 54.5 37 37 A N > - 0 0 42 54,-0.1 3,-1.2 1,-0.0 35,-0.1 -0.942 38.0 -88.0-149.5 170.7 17.8 30.3 58.2 38 38 A E T 3 S+ 0 0 50 1,-0.3 34,-2.1 -2,-0.3 53,-0.1 0.835 126.2 34.3 -50.4 -47.6 19.5 32.7 60.7 39 39 A N T 3 S- 0 0 79 32,-0.2 -1,-0.3 2,-0.1 32,-0.0 0.544 109.6-122.3 -84.7 -6.6 23.1 31.6 60.0 40 40 A L < + 0 0 2 -3,-1.2 2,-0.6 1,-0.2 -2,-0.1 0.968 50.5 164.7 60.1 60.7 22.3 31.0 56.3 41 41 A A - 0 0 48 21,-0.1 2,-1.7 1,-0.0 -1,-0.2 -0.895 32.1-139.9-117.2 110.2 23.3 27.3 56.4 42 42 A H + 0 0 11 -2,-0.6 9,-0.1 5,-0.2 17,-0.1 -0.428 41.7 142.5 -91.0 76.8 22.1 25.3 53.4 43 43 A G - 0 0 60 -2,-1.7 2,-0.1 5,-0.1 -1,-0.1 0.722 53.7 -2.6 -5.6-117.6 20.9 21.8 54.5 44 44 A G S > S+ 0 0 45 -3,-0.1 4,-1.4 0, 0.0 3,-0.5 -0.109 99.5 9.9 106.9 101.6 18.7 20.5 53.4 45 45 A G H > S- 0 0 65 2,-0.2 4,-1.7 1,-0.2 5,-0.1 -0.032 114.4 -8.6 58.5-134.6 16.0 21.0 50.9 46 46 A L H > S+ 0 0 44 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.821 131.5 59.9 -70.8 -36.2 15.7 24.0 48.4 47 47 A A H > S+ 0 0 9 -3,-0.5 4,-1.5 -12,-0.4 -2,-0.2 0.858 107.0 46.9 -60.3 -38.3 18.6 25.7 50.1 48 48 A K H X S+ 0 0 119 -4,-1.4 4,-2.9 2,-0.2 3,-0.4 0.978 111.5 49.7 -66.4 -54.3 20.9 22.7 49.3 49 49 A A H X S+ 0 0 42 -4,-1.7 4,-2.2 1,-0.3 -2,-0.2 0.843 111.7 49.2 -57.8 -39.2 19.7 22.5 45.7 50 50 A L H X S+ 0 0 0 -4,-2.4 4,-1.3 2,-0.2 -1,-0.3 0.855 111.0 49.2 -64.7 -39.5 20.3 26.2 45.2 51 51 A D H X S+ 0 0 29 -4,-1.5 4,-0.8 -3,-0.4 3,-0.4 0.925 110.1 50.6 -72.2 -40.5 23.8 26.0 46.7 52 52 A V H < S+ 0 0 97 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.922 110.0 53.2 -54.7 -45.2 24.6 22.9 44.4 53 53 A Y H < S+ 0 0 73 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.836 119.8 31.6 -55.2 -34.4 23.4 25.1 41.6 54 54 A T H < S- 0 0 12 -4,-1.3 -2,-0.2 -3,-0.4 -1,-0.2 0.801 113.7-113.8 -75.9 -47.6 25.7 28.0 42.5 55 55 A K < - 0 0 149 -4,-0.8 -3,-0.2 -3,-0.2 -4,-0.1 0.616 55.1 -60.0-149.1 137.6 28.1 26.3 43.7 56 56 A G S > S+ 0 0 35 -5,-0.4 4,-1.5 0, 0.0 -4,-0.1 -0.181 107.3 112.6 -92.3 68.8 28.6 26.7 46.5 57 57 A K H > S+ 0 0 58 -6,-0.3 4,-3.1 2,-0.2 5,-0.3 0.715 77.2 64.8 -57.1 -25.4 29.2 30.3 45.9 58 58 A L H > S+ 0 0 0 -7,-0.3 4,-1.2 1,-0.2 -1,-0.2 0.989 104.3 42.0 -66.9 -60.4 25.9 30.8 47.9 59 59 A Q H > S+ 0 0 41 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.786 118.0 48.7 -48.2 -36.8 27.4 29.4 51.1 60 60 A R H < S+ 0 0 136 -4,-1.5 3,-0.5 2,-0.2 4,-0.5 0.963 112.8 42.8 -76.7 -49.2 30.6 31.4 50.4 61 61 A L H X S+ 0 0 30 -4,-3.1 4,-0.9 1,-0.2 -1,-0.2 0.634 110.3 69.7 -66.1 -15.0 29.0 34.8 49.7 62 62 A S H >< S+ 0 0 4 -4,-1.2 3,-0.7 -5,-0.3 -1,-0.2 0.968 101.5 34.7 -56.0 -59.5 26.9 33.7 52.7 63 63 A K T 3< S+ 0 0 126 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.1 -0.087 98.2 75.2-137.4 36.9 29.4 34.0 55.4 64 64 A E T >> S+ 0 0 84 -4,-0.5 4,-3.5 -3,-0.1 2,-1.1 0.656 107.9 34.1 42.5-115.0 31.0 36.5 54.3 65 65 A H T << S+ 0 0 96 -4,-0.9 6,-0.3 -3,-0.7 -2,-0.2 -0.409 118.2 50.2 -97.1 59.1 27.9 38.4 55.5 66 66 A I T 34 S+ 0 0 28 -2,-1.1 -1,-0.2 4,-0.2 -3,-0.1 0.377 114.5 51.3-171.9 7.7 27.1 36.3 58.6 67 67 A G T <4 S+ 0 0 52 -3,-0.7 3,-0.4 -5,-0.1 -2,-0.3 0.576 103.2 54.1 91.8-156.9 30.1 36.9 59.0 68 68 A L S < S- 0 0 126 -4,-3.5 3,-0.2 1,-0.2 2,-0.1 -0.171 131.7 -15.2 -36.4 146.7 30.0 40.6 58.5 69 69 A A S S- 0 0 113 1,-0.2 -1,-0.2 -3,-0.1 2,-0.1 -0.090 107.9-112.9 -53.7 104.6 27.5 41.8 61.0 70 70 A G - 0 0 47 -3,-0.4 -1,-0.2 -2,-0.1 -4,-0.2 -0.864 49.7 -1.6 166.7 31.8 26.2 39.2 61.6 71 71 A K - 0 0 121 -6,-0.3 2,-0.4 -3,-0.2 -32,-0.2 -0.381 53.3-109.4 129.7 150.3 23.1 36.8 61.4 72 72 A V - 0 0 12 -34,-2.1 2,-0.2 -2,-0.1 -32,-0.1 -0.859 19.3-137.0-122.4 130.7 19.5 37.2 60.1 73 73 A K - 0 0 141 -2,-0.4 18,-0.4 1,-0.1 2,-0.4 -0.488 49.3 -66.7 -86.0 154.0 16.1 37.4 61.8 74 74 A V S S- 0 0 37 1,-0.2 18,-0.2 -2,-0.2 -1,-0.1 -0.564 113.9 -5.7 -61.5 116.9 12.9 35.7 60.9 75 75 A G S S+ 0 0 3 16,-1.2 34,-0.2 1,-0.4 2,-0.2 0.414 85.2 102.3-145.6 145.1 12.5 37.3 58.1 76 76 A T - 0 0 49 -3,-0.3 15,-1.7 13,-0.2 -1,-0.4 -0.126 59.8-124.9 82.2 115.7 13.9 39.6 56.7 77 77 A G E -E 90 0A 23 13,-0.2 2,-0.5 -2,-0.2 13,-0.2 -0.900 6.1-141.0-135.1 163.8 16.2 38.6 53.8 78 78 A V E -E 89 0A 36 11,-1.2 11,-2.2 -2,-0.3 2,-0.3 -0.965 20.1-146.0-127.7 106.7 19.8 38.9 52.5 79 79 A M E -E 88 0A 54 -2,-0.5 2,-0.3 9,-0.3 9,-0.2 -0.609 19.7-179.0 -69.9 129.9 20.3 39.4 48.7 80 80 A V E -E 87 0A 13 7,-2.3 7,-2.6 -2,-0.3 2,-0.6 -0.952 22.2-137.1-122.5 150.0 23.4 37.8 47.3 81 81 A E E -E 86 0A 121 -2,-0.3 2,-0.7 5,-0.2 5,-0.2 -0.946 17.9-175.6-106.5 116.2 24.5 37.9 43.6 82 82 A C E > -E 85 0A 4 3,-3.3 3,-2.1 -2,-0.6 2,-0.2 -0.880 64.0 -64.4-113.2 96.7 25.7 34.6 42.4 83 83 A D T 3 S- 0 0 112 -2,-0.7 -29,-0.0 1,-0.3 -1,-0.0 -0.453 118.6 -17.9 55.5-126.3 27.0 35.3 38.9 84 84 A S T 3 S+ 0 0 122 -2,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.161 124.4 96.2 -87.4 14.5 23.9 36.3 36.9 85 85 A L E < - E 0 82A 13 -3,-2.1 -3,-3.3 -31,-0.1 2,-0.6 -0.899 59.4-160.8-114.3 107.0 21.7 34.7 39.7 86 86 A R E - E 0 81A 76 -2,-0.6 -54,-2.5 -56,-0.4 2,-0.5 -0.760 9.1-166.2 -86.3 120.1 20.3 37.0 42.4 87 87 A I E -dE 32 80A 0 -7,-2.6 -7,-2.3 -2,-0.6 2,-0.9 -0.939 9.7-159.5-114.8 112.8 19.3 35.0 45.5 88 88 A F E -dE 33 79A 7 -56,-3.0 -54,-1.9 -2,-0.5 2,-0.9 -0.819 15.3-150.7 -96.1 100.7 17.1 36.6 48.2 89 89 A N E -dE 34 78A 3 -11,-2.2 -11,-1.2 -2,-0.9 2,-0.5 -0.616 19.5-174.4 -78.9 104.1 17.7 34.5 51.3 90 90 A V E -dE 35 77A 0 -56,-2.6 -54,-2.6 -2,-0.9 2,-1.0 -0.868 21.3-140.8-111.4 130.6 14.5 34.8 53.3 91 91 A V - 0 0 2 -15,-1.7 -16,-1.2 -2,-0.5 -54,-0.1 -0.748 22.1-167.0 -86.7 101.4 14.0 33.3 56.8 92 92 A G - 0 0 3 -2,-1.0 2,-0.1 -56,-0.3 11,-0.1 -0.368 29.3 -95.2 -77.0 162.7 10.4 31.9 57.0 93 93 A P - 0 0 2 0, 0.0 36,-0.2 0, 0.0 2,-0.2 -0.490 27.1-122.9 -74.9 153.8 9.0 30.9 60.4 94 94 A R - 0 0 153 1,-0.2 34,-0.1 -2,-0.1 8,-0.1 -0.475 54.3 -77.5 -73.9 160.4 9.0 27.5 61.9 95 95 A K S S+ 0 0 142 32,-1.9 2,-0.3 -2,-0.2 -1,-0.2 -0.322 85.1 110.6 -60.0 148.1 5.5 26.3 62.7 96 96 A G S > S- 0 0 41 1,-0.1 3,-1.6 -3,-0.1 4,-0.3 -0.957 80.2 -59.5 163.3 176.0 4.4 28.0 65.9 97 97 A K T 3 S+ 0 0 190 -2,-0.3 3,-0.4 1,-0.3 -1,-0.1 0.868 130.5 39.9 -54.5 -42.5 2.2 30.5 67.8 98 98 A H T 3> S+ 0 0 93 1,-0.2 4,-2.4 2,-0.1 -1,-0.3 0.160 78.7 115.9 -99.2 18.2 3.5 33.4 65.7 99 99 A E H <> S+ 0 0 43 -3,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.867 75.6 49.7 -60.6 -40.3 3.7 31.7 62.3 100 100 A R H > S+ 0 0 99 -3,-0.4 4,-2.6 -4,-0.3 -1,-0.2 0.951 113.1 45.8 -68.1 -43.0 1.0 33.9 60.6 101 101 A D H > S+ 0 0 94 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.879 116.7 45.1 -64.2 -39.9 2.7 37.2 61.7 102 102 A L H X S+ 0 0 42 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.836 111.4 52.6 -74.0 -32.1 6.1 35.9 60.7 103 103 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 -5,-0.2 5,-0.3 0.893 108.6 51.5 -62.4 -44.8 4.8 34.6 57.4 104 104 A I H X S+ 0 0 79 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.922 110.9 48.1 -56.2 -49.4 3.3 38.1 56.7 105 105 A K H X S+ 0 0 112 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.903 111.3 49.6 -54.4 -50.1 6.7 39.7 57.5 106 106 A A H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.920 114.3 43.3 -60.1 -51.8 8.6 37.3 55.2 107 107 A Y H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.815 110.9 56.9 -64.9 -31.9 6.3 37.8 52.2 108 108 A N H X S+ 0 0 74 -4,-2.0 4,-1.6 -5,-0.3 -2,-0.2 0.896 106.5 48.5 -68.7 -32.9 6.2 41.5 52.8 109 109 A T H X S+ 0 0 43 -4,-2.0 4,-0.9 -34,-0.2 -2,-0.2 0.925 113.4 48.2 -70.3 -42.4 10.0 41.7 52.5 110 110 A I H >< S+ 0 0 0 -4,-1.9 3,-0.8 1,-0.2 -2,-0.2 0.940 111.9 49.0 -57.0 -48.3 9.8 39.6 49.3 111 111 A N H 3< S+ 0 0 15 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.799 112.3 47.8 -66.5 -29.2 7.0 41.9 47.9 112 112 A N H 3< S+ 0 0 111 -4,-1.6 2,-0.4 -5,-0.2 -1,-0.2 0.523 86.1 101.4 -93.3 -10.0 8.9 45.1 48.6 113 113 A E S << S- 0 0 59 -4,-0.9 -25,-0.0 -3,-0.8 -4,-0.0 -0.666 88.1-105.1 -70.1 122.5 12.2 43.9 47.2 114 114 A Q S S+ 0 0 169 -2,-0.4 2,-0.2 2,-0.1 -1,-0.1 -0.234 80.5 31.7 -60.3 138.1 12.5 45.5 43.7 115 115 A G S S- 0 0 21 -4,-0.1 -2,-0.1 -85,-0.1 30,-0.0 -0.452 100.4 -50.0 113.3 173.4 11.8 43.2 40.8 116 116 A T - 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