==== 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 18-SEP-08 3EJG . COMPND 2 MOLECULE: NON-STRUCTURAL PROTEIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN CORONAVIRUS 229E; . AUTHOR Y.PIOTROWSKI,G.HANSEN,R.HILGENFELD . 165 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8607.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 119 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 6.7 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 . 16 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 32.7 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+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 0 1 1 1 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 E 0 0 108 0, 0.0 25,-0.2 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 155.7 -20.3 11.2 10.1 2 2 A K + 0 0 190 22,-0.3 2,-0.6 23,-0.1 24,-0.2 0.780 360.0 73.1 -83.9 -29.1 -18.3 14.5 9.8 3 3 A L S S- 0 0 40 22,-2.8 2,-0.3 19,-0.1 -1,-0.0 -0.770 77.6-137.5 -91.0 122.6 -17.1 14.1 6.2 4 4 A N - 0 0 140 -2,-0.6 12,-0.4 1,-0.1 2,-0.1 -0.593 19.3-118.6 -77.8 139.4 -19.8 14.6 3.5 5 5 A A - 0 0 31 -2,-0.3 10,-0.3 1,-0.1 3,-0.1 -0.465 12.2-145.2 -67.1 144.1 -19.9 12.1 0.6 6 6 A F S S+ 0 0 51 8,-2.5 2,-0.3 1,-0.3 9,-0.2 0.602 83.0 9.2 -86.1 -10.9 -19.3 13.9 -2.8 7 7 A L E -A 14 0A 30 7,-1.0 7,-3.0 2,-0.0 2,-0.4 -0.909 59.6-160.2-165.8 135.1 -21.7 11.5 -4.5 8 8 A V E -A 13 0A 95 -2,-0.3 2,-0.5 5,-0.2 5,-0.3 -0.997 10.2-175.3-121.0 125.6 -24.2 8.8 -3.5 9 9 A H E > -A 12 0A 71 3,-3.7 3,-2.2 -2,-0.4 2,-0.2 -0.909 59.5 -67.0-126.5 99.1 -25.1 6.3 -6.2 10 10 A D T 3 S- 0 0 140 -2,-0.5 132,-0.1 1,-0.3 133,-0.0 -0.404 122.2 -7.1 52.0-114.6 -27.8 3.9 -4.9 11 11 A N T 3 S+ 0 0 39 -2,-0.2 135,-2.1 130,-0.1 2,-0.5 0.387 122.3 83.7 -89.2 3.8 -26.1 1.9 -2.2 12 12 A V E < -Ab 9 146A 2 -3,-2.2 -3,-3.7 133,-0.2 2,-0.4 -0.930 56.3-169.4-115.2 128.9 -22.5 3.3 -2.8 13 13 A A E -Ab 8 147A 4 133,-1.8 135,-2.7 -2,-0.5 2,-0.4 -0.960 11.0-146.7-118.4 136.6 -21.3 6.6 -1.3 14 14 A F E -Ab 7 148A 1 -7,-3.0 -8,-2.5 -2,-0.4 -7,-1.0 -0.866 15.4-176.8-113.2 135.8 -18.0 8.2 -2.4 15 15 A Y E - b 0 149A 4 133,-2.8 135,-2.1 -2,-0.4 2,-0.5 -0.897 16.5-141.3-127.6 152.2 -15.7 10.3 -0.2 16 16 A Q E + b 0 150A 66 -12,-0.4 2,-0.3 -2,-0.3 135,-0.2 -0.974 47.5 92.6-115.6 131.4 -12.5 12.2 -0.8 17 17 A G - 0 0 10 133,-2.3 2,-0.1 -2,-0.5 135,-0.1 -0.885 64.3 -92.1 170.5 164.9 -9.6 12.3 1.6 18 18 A D > - 0 0 63 -2,-0.3 4,-2.6 133,-0.1 5,-0.3 -0.303 59.7 -88.3 -78.9 177.9 -6.3 10.9 2.9 19 19 A V H > S+ 0 0 7 1,-0.2 4,-3.0 2,-0.2 5,-0.4 0.920 127.8 52.0 -61.6 -45.6 -6.3 8.2 5.5 20 20 A D H > S+ 0 0 92 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.927 113.7 46.5 -50.8 -49.4 -6.4 10.6 8.5 21 21 A T H > S+ 0 0 60 1,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.923 117.1 39.5 -64.4 -50.8 -9.4 12.3 7.0 22 22 A V H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.896 114.3 52.4 -72.9 -37.4 -11.5 9.2 6.0 23 23 A V H < S+ 0 0 21 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.925 121.0 34.1 -63.3 -40.3 -10.7 7.2 9.2 24 24 A N H < S+ 0 0 110 -4,-1.8 -22,-0.3 -5,-0.4 -1,-0.2 0.669 124.9 44.5 -84.4 -14.4 -11.8 10.2 11.4 25 25 A G H < S+ 0 0 7 -4,-1.4 -22,-2.8 -5,-0.2 2,-0.4 0.577 100.5 65.3-108.3 -16.1 -14.6 11.4 9.0 26 26 A V < - 0 0 12 -4,-1.9 2,-0.7 -25,-0.2 -22,-0.1 -0.911 69.7-131.6-121.1 141.3 -16.5 8.4 7.8 27 27 A D + 0 0 114 -2,-0.4 2,-0.3 -3,-0.0 -3,-0.1 -0.828 51.0 137.7 -89.5 111.4 -18.8 5.9 9.6 28 28 A F - 0 0 30 -2,-0.7 3,-0.1 -5,-0.1 89,-0.1 -0.951 54.5-134.3-149.2 164.2 -17.7 2.4 8.6 29 29 A D S S+ 0 0 83 86,-2.8 56,-0.4 1,-0.3 2,-0.3 0.811 89.6 3.0 -91.1 -39.8 -17.1 -1.1 10.1 30 30 A F E -c 116 0A 0 85,-1.5 87,-1.9 54,-0.1 2,-0.4 -0.993 65.2-135.1-144.1 148.3 -13.7 -1.9 8.4 31 31 A I E -cd 117 86A 0 54,-2.5 56,-3.0 -2,-0.3 2,-0.4 -0.871 24.2-129.7-100.0 137.0 -11.4 -0.0 6.1 32 32 A V E - d 0 87A 0 85,-2.9 2,-0.5 -2,-0.4 56,-0.2 -0.736 13.8-151.8 -86.1 130.0 -10.0 -1.9 3.1 33 33 A N E - d 0 88A 0 54,-2.4 56,-2.5 -2,-0.4 2,-1.8 -0.894 16.3-134.0 -96.7 130.7 -6.2 -1.8 2.4 34 34 A A E + d 0 89A 41 -2,-0.5 12,-0.3 54,-0.2 56,-0.2 -0.647 48.5 178.5 -81.2 84.0 -5.1 -2.2 -1.2 35 35 A A E - d 0 90A 1 -2,-1.8 56,-0.5 54,-1.5 2,-0.2 -0.384 29.8-128.7 -92.8 164.5 -2.4 -4.7 -0.2 36 36 A N > - 0 0 52 54,-0.1 3,-1.9 -2,-0.1 35,-0.1 -0.589 40.6 -96.7-100.1 172.7 0.2 -6.8 -2.0 37 37 A E T 3 S+ 0 0 81 1,-0.3 34,-2.8 -2,-0.2 53,-0.1 0.702 123.9 52.9 -66.9 -22.8 0.6 -10.5 -1.5 38 38 A N T 3 S- 0 0 85 32,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.408 103.2-128.3 -87.4 1.2 3.4 -10.0 1.1 39 39 A L < + 0 0 0 -3,-1.9 2,-0.8 1,-0.2 -2,-0.1 0.909 57.3 153.7 43.7 44.1 1.3 -7.6 3.2 40 40 A A - 0 0 42 21,-0.1 2,-2.2 1,-0.0 3,-0.3 -0.863 34.6-158.0-105.3 97.7 4.4 -5.4 2.9 41 41 A H + 0 0 4 -2,-0.8 9,-0.1 1,-0.2 17,-0.1 -0.379 38.7 141.7 -84.7 66.6 2.9 -1.9 3.3 42 42 A G + 0 0 73 -2,-2.2 2,-0.3 5,-0.0 -1,-0.2 0.692 59.2 6.7 -87.1 -22.7 5.7 -0.0 1.5 43 43 A G S >> S+ 0 0 46 -3,-0.3 4,-2.0 0, 0.0 3,-0.6 -0.902 98.1 9.9-148.7 175.3 3.9 2.7 -0.4 44 44 A G H 3> S- 0 0 64 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 -0.045 118.2 -11.5 55.5-144.4 0.7 4.5 -1.3 45 45 A L H 3> S+ 0 0 39 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.875 135.8 56.2 -57.4 -43.4 -2.4 3.8 0.7 46 46 A A H <> S+ 0 0 8 -3,-0.6 4,-2.3 -12,-0.3 -1,-0.2 0.923 108.7 47.1 -60.5 -46.3 -0.9 0.8 2.5 47 47 A K H X S+ 0 0 99 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.929 111.5 51.4 -57.0 -47.0 2.0 2.9 3.8 48 48 A A H X S+ 0 0 43 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.880 110.4 49.2 -61.7 -38.9 -0.3 5.7 4.9 49 49 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 8,-0.2 0.904 110.5 49.8 -64.0 -42.8 -2.5 3.2 6.9 50 50 A D H <>S+ 0 0 19 -4,-2.3 5,-2.6 -5,-0.2 6,-0.3 0.959 111.2 49.3 -63.1 -46.1 0.6 1.7 8.5 51 51 A V H ><5S+ 0 0 88 -4,-2.8 3,-1.6 1,-0.2 -2,-0.2 0.910 109.2 52.9 -52.7 -48.1 1.7 5.2 9.5 52 52 A Y H 3<5S+ 0 0 72 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.908 111.4 45.6 -55.3 -44.3 -1.8 5.9 10.9 53 53 A T T ><5S- 0 0 15 -4,-2.3 3,-1.5 -5,-0.1 -1,-0.3 0.347 114.2-119.2 -82.3 5.5 -1.5 2.8 13.0 54 54 A K T < 5S- 0 0 192 -3,-1.6 -3,-0.2 1,-0.3 -2,-0.1 0.875 74.9 -49.5 57.0 40.0 2.0 3.7 14.1 55 55 A G T 3> S+ 0 0 66 -3,-1.5 4,-2.7 -6,-0.3 5,-0.3 0.904 74.1 55.6 -63.2 -40.9 0.8 -1.9 14.2 57 57 A L H > S+ 0 0 0 -7,-0.3 4,-2.1 -8,-0.2 -1,-0.2 0.925 110.0 44.8 -56.4 -45.9 -0.6 -2.8 10.8 58 58 A Q H > S+ 0 0 56 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.901 112.5 51.3 -68.5 -40.1 2.8 -3.9 9.5 59 59 A R H X S+ 0 0 107 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.952 114.2 42.6 -61.1 -50.9 3.7 -5.8 12.7 60 60 A L H X S+ 0 0 42 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.870 113.4 53.4 -64.6 -35.2 0.4 -7.8 12.7 61 61 A S H X S+ 0 0 0 -4,-2.1 4,-3.1 -5,-0.3 5,-0.2 0.947 108.5 49.8 -62.4 -48.4 0.7 -8.3 9.0 62 62 A K H X S+ 0 0 155 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.889 109.1 52.2 -54.7 -43.9 4.3 -9.7 9.5 63 63 A E H X S+ 0 0 96 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.932 112.5 45.0 -62.5 -45.0 2.9 -12.1 12.2 64 64 A H H >X S+ 0 0 62 -4,-2.4 4,-3.1 2,-0.2 3,-0.5 0.945 114.6 47.2 -59.0 -52.3 0.2 -13.4 9.8 65 65 A I H 3X S+ 0 0 37 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.912 107.0 58.3 -59.8 -41.2 2.6 -13.7 6.8 66 66 A G H 3< S+ 0 0 70 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.817 118.7 30.4 -59.6 -33.5 5.2 -15.6 9.0 67 67 A L H << S+ 0 0 160 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.2 0.841 132.8 28.1 -88.2 -43.3 2.6 -18.2 9.9 68 68 A A H < S- 0 0 64 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.588 93.1-138.3-102.3 -18.9 0.4 -18.4 6.8 69 69 A G < - 0 0 31 -4,-2.5 -1,-0.2 -5,-0.4 -2,-0.1 -0.257 55.6 -6.1 80.7-173.2 2.6 -17.3 3.8 70 70 A K S S- 0 0 138 1,-0.1 2,-0.5 -4,-0.1 -32,-0.2 -0.051 72.0-113.9 -52.6 147.3 1.6 -15.0 1.0 71 71 A V - 0 0 6 -34,-2.8 -1,-0.1 -35,-0.1 -32,-0.1 -0.735 33.9-115.8 -88.6 128.1 -2.0 -13.8 0.6 72 72 A K > - 0 0 154 -2,-0.5 3,-2.2 1,-0.1 18,-0.4 -0.343 33.4-100.9 -64.7 138.3 -3.7 -15.1 -2.5 73 73 A V T 3 S+ 0 0 49 1,-0.3 18,-0.2 16,-0.1 -1,-0.1 -0.367 111.7 26.2 -59.3 133.9 -4.8 -12.6 -5.2 74 74 A G T 3 S+ 0 0 2 16,-3.6 34,-0.3 1,-0.4 -1,-0.3 0.316 107.2 96.0 90.6 -6.1 -8.5 -11.9 -4.8 75 75 A T < - 0 0 48 -3,-2.2 15,-2.1 15,-0.2 -1,-0.4 -0.573 58.5-142.3-112.0 173.2 -8.5 -12.8 -1.1 76 76 A G E -E 89 0A 23 13,-0.2 2,-0.4 -2,-0.2 13,-0.2 -0.958 8.4-154.9-137.8 157.1 -8.3 -10.8 2.2 77 77 A V E -E 88 0A 23 11,-2.0 11,-2.8 -2,-0.3 2,-0.4 -0.987 19.3-142.0-132.0 119.9 -6.9 -10.8 5.6 78 78 A M E -E 87 0A 50 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.696 17.7-174.2 -84.5 131.8 -8.5 -8.8 8.5 79 79 A V E -E 86 0A 10 7,-2.9 7,-3.0 -2,-0.4 2,-0.7 -0.996 15.9-144.0-125.9 127.3 -6.1 -7.2 11.0 80 80 A E E -E 85 0A 133 -2,-0.4 2,-0.7 5,-0.2 5,-0.2 -0.833 15.5-176.1 -97.5 115.2 -7.4 -5.3 14.1 81 81 A C E > -E 84 0A 4 3,-3.3 3,-2.1 -2,-0.7 2,-0.2 -0.804 60.7 -70.4-112.5 86.5 -5.3 -2.3 15.0 82 82 A D T 3 S- 0 0 111 -2,-0.7 -29,-0.0 1,-0.3 -1,-0.0 -0.489 118.1 -11.1 60.3-122.8 -6.8 -0.9 18.2 83 83 A S T 3 S+ 0 0 126 -2,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.528 124.0 85.7 -84.2 -3.5 -10.2 0.5 17.2 84 84 A L E < - E 0 81A 11 -3,-2.1 -3,-3.3 -54,-0.0 2,-0.5 -0.879 61.9-158.6-107.2 119.6 -9.5 0.3 13.5 85 85 A R E - E 0 80A 76 -2,-0.6 -54,-2.5 -56,-0.4 2,-0.5 -0.853 11.3-163.5 -97.1 123.0 -10.2 -3.0 11.6 86 86 A I E -dE 31 79A 0 -7,-3.0 -7,-2.9 -2,-0.5 2,-0.8 -0.944 8.2-157.2-116.3 119.5 -8.2 -3.2 8.4 87 87 A F E -dE 32 78A 8 -56,-3.0 -54,-2.4 -2,-0.5 2,-0.9 -0.839 11.9-151.7-101.0 104.0 -9.2 -5.6 5.7 88 88 A N E -dE 33 77A 0 -11,-2.8 -11,-2.0 -2,-0.8 2,-0.5 -0.687 19.1-177.5 -81.8 106.9 -6.1 -6.3 3.6 89 89 A V E -dE 34 76A 0 -56,-2.5 -54,-1.5 -2,-0.9 2,-0.8 -0.908 18.8-144.2-113.9 128.7 -7.3 -7.2 0.1 90 90 A V E -d 35 0A 4 -15,-2.1 -16,-3.6 -2,-0.5 -15,-0.2 -0.816 18.2-165.6 -97.5 106.1 -5.0 -8.2 -2.8 91 91 A G - 0 0 5 -2,-0.8 11,-0.1 -56,-0.5 -54,-0.1 -0.473 24.7-101.5 -80.2 160.4 -6.2 -6.9 -6.1 92 92 A P - 0 0 4 0, 0.0 2,-0.2 0, 0.0 36,-0.2 -0.320 27.3-119.1 -74.8 161.0 -4.8 -8.2 -9.4 93 93 A R - 0 0 145 1,-0.1 34,-0.2 34,-0.1 33,-0.1 -0.594 51.6 -72.7 -85.2 162.8 -2.3 -6.5 -11.7 94 94 A K S S+ 0 0 154 32,-2.6 2,-0.3 -2,-0.2 -1,-0.1 -0.314 85.0 109.0 -53.8 136.7 -3.2 -5.6 -15.3 95 95 A G S > S- 0 0 38 1,-0.1 3,-1.9 -3,-0.1 4,-0.3 -0.934 79.4 -63.8 162.6 174.1 -3.4 -8.7 -17.3 96 96 A K T 3 S+ 0 0 215 1,-0.3 3,-0.3 -2,-0.3 -1,-0.1 0.797 128.2 36.8 -55.6 -41.0 -5.6 -11.3 -19.2 97 97 A H T 3> S+ 0 0 131 1,-0.2 4,-1.8 2,-0.1 -1,-0.3 0.067 81.0 117.3-101.8 19.8 -7.6 -12.6 -16.2 98 98 A E H <> S+ 0 0 43 -3,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.868 72.1 53.4 -58.6 -40.3 -7.8 -9.2 -14.4 99 99 A R H > S+ 0 0 97 -3,-0.3 4,-2.7 -4,-0.3 5,-0.2 0.938 107.5 48.7 -63.5 -49.5 -11.6 -9.0 -14.5 100 100 A D H > S+ 0 0 95 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.893 114.6 46.9 -58.9 -37.4 -12.2 -12.4 -12.9 101 101 A L H X S+ 0 0 50 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.847 110.6 51.6 -75.6 -35.3 -9.7 -11.5 -10.1 102 102 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.908 108.9 51.6 -61.8 -44.9 -11.3 -8.1 -9.6 103 103 A I H X S+ 0 0 54 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.937 111.7 47.0 -56.2 -47.3 -14.7 -9.8 -9.3 104 104 A K H X S+ 0 0 118 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.940 112.7 48.8 -58.2 -46.2 -13.2 -12.1 -6.7 105 105 A A H X S+ 0 0 0 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.914 113.2 46.3 -64.3 -45.0 -11.5 -9.3 -4.8 106 106 A Y H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.871 110.8 52.8 -67.3 -34.2 -14.7 -7.2 -4.7 107 107 A N H X S+ 0 0 55 -4,-2.3 4,-2.5 -5,-0.3 -2,-0.2 0.904 105.2 56.2 -65.5 -37.2 -16.8 -10.2 -3.7 108 108 A T H X S+ 0 0 36 -4,-2.3 4,-0.7 -34,-0.3 -2,-0.2 0.918 112.6 41.4 -55.5 -45.9 -14.3 -10.7 -0.8 109 109 A I H >< S+ 0 0 1 -4,-1.7 3,-0.6 1,-0.2 -2,-0.2 0.920 116.0 49.0 -68.5 -44.6 -15.1 -7.1 0.3 110 110 A N H 3< S+ 0 0 22 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.788 113.2 47.6 -68.4 -29.1 -18.8 -7.5 -0.3 111 111 A N H 3< S+ 0 0 118 -4,-2.5 2,-0.5 -5,-0.2 -1,-0.2 0.573 86.9 98.7 -89.3 -13.6 -19.0 -10.8 1.6 112 112 A E S << S- 0 0 59 -4,-0.7 -25,-0.0 -3,-0.6 -4,-0.0 -0.688 88.5-104.9 -77.7 122.5 -17.0 -9.6 4.7 113 113 A Q S S+ 0 0 169 -2,-0.5 2,-0.1 2,-0.1 -1,-0.1 -0.208 80.6 32.9 -54.9 130.9 -19.5 -8.7 7.4 114 114 A G S S- 0 0 20 -4,-0.1 -2,-0.1 2,-0.1 30,-0.0 -0.424 98.2 -52.9 117.4 172.1 -20.0 -4.9 7.9 115 115 A T - 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