==== 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 3EWR . 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) . 8656.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 112 67.1 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 . 14 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 0 1 0 1 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 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 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 0 239 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -79.4 8.3 7.6 -9.0 2 2 A E - 0 0 34 1,-0.1 25,-0.1 26,-0.1 24,-0.1 -0.490 360.0-131.5 -53.0 132.9 9.2 6.7 -5.4 3 3 A K S S+ 0 0 164 22,-0.2 2,-0.5 -2,-0.1 24,-0.2 0.937 87.6 51.7 -66.1 -46.8 10.5 3.1 -5.8 4 4 A L S S- 0 0 43 22,-2.3 2,-0.2 18,-0.1 24,-0.2 -0.806 84.5-133.1 -96.4 125.8 8.5 1.3 -3.2 5 5 A N - 0 0 135 -2,-0.5 12,-0.3 1,-0.1 2,-0.2 -0.514 22.3-113.1 -75.0 141.5 4.7 1.8 -3.2 6 6 A A - 0 0 35 -2,-0.2 10,-0.2 1,-0.1 3,-0.1 -0.514 14.4-147.0 -67.6 143.7 2.9 2.6 0.1 7 7 A F S S+ 0 0 53 8,-2.2 2,-0.3 1,-0.3 9,-0.2 0.678 80.0 7.5 -85.9 -15.9 0.6 -0.2 1.2 8 8 A L E -A 15 0A 44 7,-1.1 7,-2.9 2,-0.0 2,-0.4 -0.979 59.7-154.0-164.4 146.9 -1.9 2.4 2.7 9 9 A V E -A 14 0A 93 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.997 9.4-178.0-128.4 128.7 -2.5 6.1 2.9 10 10 A H E > -A 13 0A 38 3,-3.3 3,-2.2 -2,-0.4 2,-0.1 -0.923 60.5 -62.0-126.8 111.3 -4.4 7.8 5.6 11 11 A D T 3 S- 0 0 131 -2,-0.4 132,-0.1 1,-0.3 -1,-0.0 -0.363 122.5 -12.3 54.9-120.9 -4.9 11.6 5.4 12 12 A N T 3 S+ 0 0 20 130,-0.1 135,-2.4 127,-0.1 2,-0.4 0.164 121.7 91.1 -95.8 14.7 -1.3 13.1 5.4 13 13 A V E < -Ab 10 147A 0 -3,-2.2 -3,-3.3 133,-0.2 2,-0.4 -0.960 55.4-166.0-119.2 129.2 0.3 9.8 6.5 14 14 A A E -Ab 9 148A 13 133,-2.0 135,-2.9 -2,-0.4 2,-0.4 -0.955 11.5-146.3-119.0 132.2 1.6 7.2 4.1 15 15 A F E -Ab 8 149A 1 -7,-2.9 -8,-2.2 -2,-0.4 -7,-1.1 -0.866 16.1-177.5-109.1 130.5 2.5 3.6 5.3 16 16 A Y E - b 0 150A 5 133,-2.7 135,-2.5 -2,-0.4 2,-0.5 -0.870 15.7-142.4-126.1 152.9 5.4 1.4 3.9 17 17 A Q E + b 0 151A 65 -12,-0.3 2,-0.3 -2,-0.3 135,-0.2 -0.983 46.2 89.9-115.9 126.5 6.6 -2.1 4.6 18 18 A G - 0 0 11 133,-2.1 2,-0.1 -2,-0.5 135,-0.1 -0.873 65.3 -88.1 176.9 170.9 10.2 -3.2 4.6 19 19 A D > - 0 0 79 -2,-0.3 4,-2.8 133,-0.1 5,-0.3 -0.295 61.9 -84.1 -72.2 176.6 13.4 -3.7 6.5 20 20 A V H > S+ 0 0 10 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.896 128.2 46.9 -48.4 -52.7 15.9 -0.8 6.8 21 21 A D H > S+ 0 0 89 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.930 113.2 51.2 -64.7 -43.6 17.7 -1.3 3.4 22 22 A T H > S+ 0 0 59 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.942 116.3 38.5 -57.4 -47.9 14.3 -1.6 1.7 23 23 A V H X S+ 0 0 0 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.846 115.1 51.6 -77.0 -35.6 12.9 1.6 3.1 24 24 A V H < S+ 0 0 22 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.895 121.1 35.7 -63.6 -40.0 16.1 3.7 3.0 25 25 A N H < S+ 0 0 84 -4,-2.3 -2,-0.2 -5,-0.3 -22,-0.2 0.776 125.3 39.0 -82.8 -29.7 16.5 2.7 -0.7 26 26 A G H < S+ 0 0 7 -4,-2.2 -22,-2.3 -5,-0.3 2,-0.4 0.490 100.6 71.2-103.9 -9.2 12.8 2.7 -1.7 27 27 A V S < S- 0 0 6 -4,-1.7 2,-0.6 -24,-0.2 -22,-0.1 -0.923 70.2-131.7-117.5 139.7 11.1 5.6 0.1 28 28 A D + 0 0 84 -2,-0.4 2,-0.3 -24,-0.2 -26,-0.1 -0.800 50.6 134.8 -87.0 115.7 11.5 9.4 -0.5 29 29 A F - 0 0 39 -2,-0.6 3,-0.1 -5,-0.1 89,-0.1 -0.950 55.4-133.4-153.9 162.6 12.2 11.2 2.9 30 30 A D S S+ 0 0 88 86,-2.7 56,-0.3 1,-0.4 2,-0.3 0.808 91.1 4.3 -92.9 -35.1 14.5 13.9 4.3 31 31 A F E -c 117 0A 0 85,-1.4 87,-2.0 54,-0.1 2,-0.4 -0.993 65.6-135.5-149.2 150.1 15.4 12.0 7.5 32 32 A I E -cd 118 87A 0 54,-3.0 56,-3.4 -2,-0.3 2,-0.4 -0.851 22.3-131.9-102.3 138.7 14.7 8.6 9.0 33 33 A V E - d 0 88A 0 85,-2.6 2,-0.5 -2,-0.4 56,-0.2 -0.798 11.8-152.4 -89.1 136.1 13.8 8.1 12.6 34 34 A N E - d 0 89A 0 54,-1.9 56,-2.7 -2,-0.4 2,-1.7 -0.929 17.1-133.7-102.0 125.3 15.5 5.6 14.8 35 35 A A E + d 0 90A 35 -2,-0.5 12,-0.4 54,-0.2 56,-0.2 -0.637 47.3 176.3 -76.0 85.3 13.5 4.2 17.8 36 36 A A E - d 0 91A 2 54,-1.7 56,-0.9 -2,-1.7 2,-0.3 -0.280 29.8-127.5 -93.1 168.8 16.4 4.6 20.2 37 37 A N > - 0 0 49 54,-0.2 3,-2.1 4,-0.1 -1,-0.1 -0.720 40.9 -95.7-107.5 167.4 16.9 4.1 23.9 38 38 A E T 3 S+ 0 0 48 1,-0.3 34,-1.4 -2,-0.3 53,-0.1 0.703 124.4 53.6 -60.4 -20.7 18.3 6.8 26.2 39 39 A N T 3 S- 0 0 88 2,-0.1 -1,-0.3 32,-0.1 3,-0.1 0.542 100.5-131.5 -83.6 -10.3 21.9 5.3 25.9 40 40 A L < + 0 0 0 -3,-2.1 2,-0.7 1,-0.2 -2,-0.1 0.893 57.4 149.4 48.8 44.0 21.9 5.4 22.1 41 41 A A - 0 0 43 21,-0.1 2,-1.8 22,-0.0 -1,-0.2 -0.933 38.6-154.1-108.1 100.1 23.1 1.9 22.4 42 42 A H + 0 0 9 -2,-0.7 9,-0.1 1,-0.2 17,-0.1 -0.457 39.4 141.5 -86.8 72.3 21.8 0.3 19.3 43 43 A G + 0 0 67 -2,-1.8 2,-0.3 4,-0.1 -1,-0.2 0.695 59.2 13.9 -87.2 -20.3 21.5 -3.4 20.3 44 44 A G S >> S+ 0 0 30 -3,-0.2 4,-1.6 4,-0.0 3,-0.5 -0.880 96.4 3.2-152.1 171.1 18.3 -4.6 18.8 45 45 A G H 3> S- 0 0 50 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.033 118.4 -10.5 45.5-135.8 15.5 -4.0 16.3 46 46 A L H 3> S+ 0 0 35 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.911 133.4 60.3 -63.3 -40.6 15.5 -1.1 14.1 47 47 A A H <> S+ 0 0 9 -3,-0.5 4,-2.2 -12,-0.4 -1,-0.2 0.920 108.0 43.4 -53.6 -53.0 18.4 0.5 16.0 48 48 A K H X S+ 0 0 130 -4,-1.6 4,-3.2 2,-0.2 5,-0.2 0.929 114.0 51.9 -53.8 -50.3 20.8 -2.4 15.2 49 49 A A H X S+ 0 0 39 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.898 110.2 47.7 -62.7 -41.5 19.6 -2.6 11.6 50 50 A L H X S+ 0 0 0 -4,-3.5 4,-1.6 2,-0.2 -1,-0.2 0.913 112.5 50.2 -62.5 -40.6 20.2 1.1 11.1 51 51 A D H >X>S+ 0 0 30 -4,-2.2 5,-2.3 -5,-0.3 3,-0.6 0.966 110.3 48.7 -60.9 -52.2 23.7 0.7 12.7 52 52 A V H ><5S+ 0 0 95 -4,-3.2 3,-1.4 1,-0.2 -1,-0.2 0.911 108.3 56.5 -49.1 -48.0 24.5 -2.2 10.4 53 53 A Y H 3<5S+ 0 0 76 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.853 110.2 43.0 -52.7 -41.5 23.3 -0.1 7.4 54 54 A T H X<5S- 0 0 14 -4,-1.6 3,-1.2 -3,-0.6 -1,-0.3 0.363 113.4-120.2 -88.5 -1.8 25.8 2.6 8.3 55 55 A K T <<5S- 0 0 191 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.844 73.8 -47.8 67.6 34.3 28.5 0.1 8.9 56 56 A G T 3> S+ 0 0 58 -3,-1.2 4,-2.9 -6,-0.3 5,-0.2 0.913 76.1 54.7 -57.4 -42.7 29.1 5.0 11.9 58 58 A L H > S+ 0 0 0 -7,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.935 110.8 43.1 -58.3 -53.2 25.8 5.5 13.8 59 59 A Q H > S+ 0 0 34 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.883 113.5 52.8 -59.1 -41.0 27.0 3.8 16.9 60 60 A R H X S+ 0 0 139 -4,-2.3 4,-1.8 1,-0.2 3,-0.4 0.964 113.7 42.0 -62.8 -50.9 30.3 5.5 16.7 61 61 A L H X S+ 0 0 35 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.811 111.4 56.5 -59.8 -39.0 28.6 9.0 16.5 62 62 A S H X S+ 0 0 0 -4,-2.6 4,-1.9 -5,-0.2 -1,-0.2 0.844 106.8 49.9 -58.3 -39.6 26.1 8.0 19.2 63 63 A K H < S+ 0 0 136 -4,-1.9 -2,-0.2 -3,-0.4 -1,-0.2 0.889 108.6 53.1 -70.5 -43.8 29.0 7.2 21.6 64 64 A E H X S+ 0 0 100 -4,-1.8 4,-1.4 1,-0.2 3,-0.4 0.895 114.6 40.7 -50.1 -50.2 30.5 10.5 20.8 65 65 A H H < S+ 0 0 58 -4,-2.0 2,-0.5 2,-0.3 -2,-0.2 0.848 106.7 62.3 -69.3 -33.4 27.2 12.2 21.6 66 66 A I T < S+ 0 0 42 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.1 -0.079 110.2 52.5 -91.8 28.4 26.4 10.1 24.6 67 67 A G T 4 S+ 0 0 55 -2,-0.5 -1,-0.3 -3,-0.4 -2,-0.3 0.344 92.8 58.4 150.5-129.6 29.1 11.5 25.5 68 68 A L S < S- 0 0 117 -4,-1.4 -1,-0.4 1,-0.3 0, 0.0 -0.261 119.9 -3.1 -48.7 162.1 29.3 15.2 25.2 69 69 A A S S- 0 0 107 1,-0.2 -1,-0.3 -3,-0.1 2,-0.1 -0.207 119.5 -87.9 -18.9 91.9 26.7 16.9 27.3 70 70 A G - 0 0 48 -3,-0.3 2,-0.2 -4,-0.1 -1,-0.2 -0.893 52.3 -44.9-172.6 -28.5 25.4 14.3 28.1 71 71 A K - 0 0 113 -6,-0.1 2,-0.5 -2,-0.1 -32,-0.1 -0.771 62.7 -74.1 136.7 172.1 22.9 11.5 27.4 72 72 A V - 0 0 7 -34,-1.4 2,-0.1 -2,-0.2 -32,-0.1 -0.882 23.3-143.1-131.2 122.1 19.4 11.6 26.2 73 73 A K - 0 0 153 -2,-0.5 18,-0.4 1,-0.1 3,-0.4 -0.426 51.7 -81.5 -73.2 142.2 15.9 12.4 27.6 74 74 A V S S+ 0 0 30 1,-0.2 18,-0.1 -2,-0.1 -1,-0.1 -0.488 110.7 3.7 -62.4 125.5 12.9 10.4 26.6 75 75 A G S S+ 0 0 2 16,-1.6 34,-0.3 1,-0.5 2,-0.2 0.468 79.0 110.5-109.4 161.5 12.5 12.2 23.7 76 76 A T - 0 0 43 -3,-0.4 15,-2.0 13,-0.2 -1,-0.5 -0.063 57.5-124.7 87.5 106.2 14.0 14.2 22.5 77 77 A G E -E 90 0A 23 13,-0.2 2,-0.4 -2,-0.2 13,-0.3 -0.904 7.3-150.9-128.3 157.0 15.8 13.3 19.4 78 78 A V E -E 89 0A 18 11,-1.9 11,-3.0 -2,-0.3 2,-0.4 -0.985 16.2-147.0-132.0 113.4 19.4 13.5 18.2 79 79 A M E +E 88 0A 53 -2,-0.4 2,-0.3 9,-0.3 9,-0.2 -0.689 20.4 175.4 -80.2 133.1 20.1 14.0 14.5 80 80 A V E -E 87 0A 15 7,-2.2 7,-2.9 -2,-0.4 2,-0.6 -0.981 23.0-138.5-130.9 148.1 23.2 12.4 13.0 81 81 A E E -E 86 0A 114 -2,-0.3 2,-0.7 5,-0.2 5,-0.2 -0.944 14.0-175.1-106.1 122.7 24.3 12.3 9.4 82 82 A C E > -E 85 0A 5 3,-3.6 3,-1.8 -2,-0.6 2,-0.2 -0.865 66.0 -68.4-115.3 91.5 25.8 9.0 8.1 83 83 A D T 3 S- 0 0 118 -2,-0.7 -1,-0.1 1,-0.3 -29,-0.0 -0.408 119.4 -7.2 61.3-123.1 26.8 10.0 4.7 84 84 A S T 3 S+ 0 0 121 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.873 122.2 89.8 -64.5 -32.1 23.7 10.6 2.6 85 85 A L E < - E 0 82A 14 -3,-1.8 -3,-3.6 -4,-0.1 2,-0.6 -0.518 59.6-160.3 -86.2 120.0 21.5 9.4 5.5 86 86 A R E - E 0 81A 73 -2,-0.4 -54,-3.0 -56,-0.3 2,-0.6 -0.853 11.9-166.1 -96.3 118.4 20.1 11.6 8.2 87 87 A I E -dE 32 80A 0 -7,-2.9 -7,-2.2 -2,-0.6 2,-1.0 -0.936 9.4-156.7-111.6 117.4 19.1 9.5 11.2 88 88 A F E -dE 33 79A 5 -56,-3.4 -54,-1.9 -2,-0.6 2,-0.8 -0.802 12.9-153.1 -97.7 97.6 16.9 11.2 13.9 89 89 A N E -dE 34 78A 0 -11,-3.0 -11,-1.9 -2,-1.0 2,-0.5 -0.639 19.0-177.7 -77.9 107.7 17.5 9.2 17.0 90 90 A V E -dE 35 77A 0 -56,-2.7 -54,-1.7 -2,-0.8 2,-1.1 -0.951 24.9-135.1-118.4 127.7 14.4 9.6 19.1 91 91 A V E -d 36 0A 2 -15,-2.0 -16,-1.6 -2,-0.5 -54,-0.2 -0.694 25.3-167.0 -85.6 99.8 14.0 8.1 22.5 92 92 A G - 0 0 3 -2,-1.1 2,-0.1 -56,-0.9 -54,-0.1 -0.423 27.3 -97.2 -77.2 158.5 10.5 6.5 22.6 93 93 A P - 0 0 3 0, 0.0 2,-0.2 0, 0.0 36,-0.2 -0.474 25.4-119.8 -75.4 152.2 9.1 5.5 26.0 94 94 A R - 0 0 148 -2,-0.1 34,-0.1 1,-0.1 33,-0.1 -0.542 52.5 -82.1 -71.6 149.5 9.1 2.0 27.5 95 95 A K S S+ 0 0 144 32,-1.8 2,-0.3 -2,-0.2 -1,-0.1 -0.266 84.0 109.1 -53.9 143.2 5.6 0.7 28.2 96 96 A G S > S- 0 0 41 1,-0.1 3,-1.7 -3,-0.1 4,-0.3 -0.962 80.5 -57.6 164.1-177.4 4.4 2.2 31.5 97 97 A K T 3 S+ 0 0 194 -2,-0.3 3,-0.3 1,-0.3 4,-0.2 0.809 129.8 40.1 -64.8 -33.7 2.1 4.6 33.3 98 98 A H T 3> S+ 0 0 104 1,-0.2 4,-2.4 2,-0.1 -1,-0.3 0.277 79.5 117.3 -93.9 11.9 3.3 7.7 31.4 99 99 A E H <> S+ 0 0 48 -3,-1.7 4,-2.7 1,-0.2 5,-0.2 0.856 75.6 47.9 -52.9 -47.1 3.6 6.0 28.0 100 100 A R H > S+ 0 0 122 -3,-0.3 4,-1.9 -4,-0.3 -1,-0.2 0.922 111.1 49.1 -60.3 -47.1 0.9 8.2 26.3 101 101 A D H > S+ 0 0 96 -3,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.886 115.6 45.7 -63.1 -34.9 2.3 11.5 27.6 102 102 A L H X S+ 0 0 41 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.849 108.2 53.5 -78.1 -36.4 5.8 10.4 26.4 103 103 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.861 108.0 54.8 -58.0 -37.7 4.7 9.2 23.0 104 104 A I H X S+ 0 0 51 -4,-1.9 4,-1.7 -5,-0.2 -2,-0.2 0.940 109.1 45.8 -59.2 -50.7 3.1 12.6 22.6 105 105 A K H X S+ 0 0 114 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.887 114.4 48.4 -60.0 -43.9 6.4 14.3 23.3 106 106 A A H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.892 112.2 46.3 -66.3 -47.0 8.4 12.0 21.0 107 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.808 110.7 54.6 -66.7 -30.0 6.1 12.3 18.0 108 108 A N H X S+ 0 0 75 -4,-1.7 4,-2.0 -5,-0.2 -2,-0.2 0.908 106.7 50.3 -70.8 -39.6 6.0 16.1 18.5 109 109 A T H X S+ 0 0 45 -4,-1.9 4,-0.7 -34,-0.3 -2,-0.2 0.929 114.6 45.8 -60.1 -42.3 9.8 16.2 18.4 110 110 A I H >< S+ 0 0 0 -4,-2.0 3,-1.0 1,-0.2 -2,-0.2 0.930 112.4 48.7 -62.7 -48.9 9.6 14.2 15.2 111 111 A N H 3< S+ 0 0 14 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.774 111.9 50.8 -69.8 -26.7 6.8 16.3 13.6 112 112 A N H 3< S+ 0 0 113 -4,-2.0 2,-0.3 -5,-0.2 -1,-0.3 0.567 84.3 101.3 -90.4 -7.1 8.6 19.5 14.4 113 113 A E S << S- 0 0 58 -3,-1.0 2,-0.1 -4,-0.7 -25,-0.0 -0.620 87.4-102.5 -72.9 132.7 12.0 18.4 12.8 114 114 A Q S S+ 0 0 178 -2,-0.3 2,-0.1 2,-0.1 -1,-0.1 -0.310 82.6 31.2 -64.5 132.9 12.3 20.1 9.4 115 115 A G S S- 0 0 20 -4,-0.1 -2,-0.1 -85,-0.1 30,-0.0 -0.404 100.2 -52.8 115.0 167.4 11.6 17.8 6.4 116 116 A T - 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