==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 12-APR-10 3MJ5 . COMPND 2 MOLECULE: REPLICASE POLYPROTEIN 1A; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR A.D.MESECAR,K.M.RATIA,S.D.PEGAN . 574 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25954.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 400 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 152 26.5 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 . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 47 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 117 20.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 3 0 2 0 1 1 5 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 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 . 2 4 2 5 4 1 3 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 3 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 4 A K 0 0 202 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.1 19.9 65.2 -2.4 2 5 A T - 0 0 55 18,-0.2 2,-0.3 19,-0.1 18,-0.2 -0.049 360.0-161.3 -78.8-176.1 17.3 62.4 -2.4 3 6 A I E -A 19 0A 32 16,-1.2 16,-4.8 45,-0.0 2,-0.5 -0.975 18.2-111.3-158.8 171.7 13.6 62.5 -1.8 4 7 A K E +A 18 0A 110 -2,-0.3 46,-1.9 14,-0.3 2,-0.2 -0.950 38.1 158.7-113.5 124.1 10.5 60.4 -0.9 5 8 A V E -A 17 0A 0 12,-2.5 12,-3.1 -2,-0.5 2,-0.4 -0.791 33.1-112.7-128.8 179.6 7.7 59.6 -3.4 6 9 A F E -Ab 16 52A 57 45,-2.1 47,-3.1 -2,-0.2 2,-0.4 -0.895 20.2-160.6-116.2 142.2 4.9 57.0 -3.7 7 10 A T E +Ab 15 53A 4 8,-1.6 8,-1.4 -2,-0.4 2,-0.3 -0.920 16.7 162.4-121.3 150.3 4.4 54.3 -6.3 8 11 A T E - b 0 54A 0 45,-2.4 47,-1.1 -2,-0.4 6,-0.1 -0.961 33.4-163.9-151.9 169.2 1.3 52.4 -7.2 9 12 A V S S+ 0 0 0 4,-0.4 -1,-0.1 -2,-0.3 5,-0.1 0.466 100.3 30.3-127.4 -18.8 -0.3 50.2 -9.8 10 13 A D S S- 0 0 7 3,-0.4 4,-0.1 59,-0.0 44,-0.1 0.466 96.9-126.9-118.8 -11.9 -3.9 50.5 -8.8 11 14 A N S S+ 0 0 101 2,-0.4 3,-0.1 42,-0.1 -3,-0.0 0.617 98.8 76.6 76.5 7.2 -3.9 54.0 -7.3 12 15 A T S S+ 0 0 91 1,-0.3 2,-0.6 0, 0.0 -1,-0.1 0.663 88.4 55.5-112.0 -43.6 -5.4 52.7 -4.1 13 16 A N S S- 0 0 69 52,-0.0 -4,-0.4 2,-0.0 -2,-0.4 -0.830 72.1-168.3 -98.1 119.2 -2.3 51.1 -2.7 14 17 A L - 0 0 78 -2,-0.6 2,-0.5 -6,-0.1 -6,-0.2 -0.780 7.7-157.0-110.8 148.5 0.7 53.4 -2.3 15 18 A H E -A 7 0A 48 -8,-1.4 -8,-1.6 -2,-0.3 2,-0.1 -0.956 18.4-129.9-133.0 113.1 4.3 52.4 -1.6 16 19 A T E -A 6 0A 98 -2,-0.5 2,-0.4 -10,-0.2 -10,-0.2 -0.397 33.2-178.6 -67.7 130.0 6.8 54.8 -0.0 17 20 A Q E -A 5 0A 79 -12,-3.1 -12,-2.5 -2,-0.1 2,-0.4 -0.992 29.3-126.1-138.9 129.2 10.0 54.9 -2.0 18 21 A L E -A 4 0A 132 -2,-0.4 2,-0.8 -14,-0.2 -14,-0.3 -0.605 26.7-151.7 -70.8 122.3 13.3 56.8 -1.6 19 22 A V E -A 3 0A 0 -16,-4.8 -16,-1.2 -2,-0.4 2,-0.3 -0.841 7.7-139.3-106.5 103.9 14.0 58.6 -4.8 20 23 A D > - 0 0 58 -2,-0.8 3,-0.6 -18,-0.2 -18,-0.2 -0.411 8.1-142.8 -62.2 118.7 17.7 59.1 -5.5 21 24 A M T 3 S+ 0 0 54 -2,-0.3 -1,-0.2 1,-0.2 -19,-0.1 0.810 92.3 69.2 -54.7 -28.3 18.1 62.6 -6.9 22 25 A S T 3 S+ 0 0 94 21,-0.1 -1,-0.2 2,-0.0 -2,-0.0 0.921 93.9 50.7 -52.9 -57.8 20.9 61.2 -9.2 23 26 A M S < S- 0 0 60 -3,-0.6 2,-0.4 1,-0.1 3,-0.0 0.115 81.2-102.2 -84.0-176.3 19.0 59.0 -11.6 24 27 A T >> - 0 0 16 19,-0.2 3,-2.1 1,-0.1 4,-1.4 -0.866 41.1-110.5-100.5 146.9 16.0 58.9 -13.9 25 28 A Y H >>>S+ 0 0 0 17,-1.7 4,-4.1 -2,-0.4 5,-0.9 0.870 118.5 61.5 -43.3 -45.4 12.9 57.2 -12.6 26 29 A G H 345S+ 0 0 18 14,-5.0 -1,-0.3 13,-0.3 15,-0.2 0.809 103.3 48.3 -51.4 -37.9 13.5 54.5 -15.2 27 30 A Q H <45S+ 0 0 131 -3,-2.1 -1,-0.3 13,-0.3 -2,-0.2 0.805 121.6 37.2 -73.1 -27.1 16.8 53.6 -13.7 28 31 A Q H <<5S+ 0 0 50 -4,-1.4 -2,-0.2 -3,-0.9 -3,-0.2 0.824 139.3 4.4 -96.8 -34.2 15.2 53.5 -10.3 29 32 A F T <5S- 0 0 26 -4,-4.1 -3,-0.2 1,-0.4 -2,-0.1 0.641 93.6-121.1-117.9 -30.8 11.7 52.0 -10.9 30 33 A G S S- D 0 37A 30 3,-2.5 3,-2.2 -2,-0.3 19,-0.1 -0.913 84.8 -27.7-136.9 110.1 2.5 60.7 -13.9 35 38 A D T 3 S- 0 0 121 -2,-0.4 3,-0.1 17,-0.3 18,-0.1 0.753 129.2 -46.1 59.3 26.9 -1.2 61.2 -14.7 36 39 A G T 3 S+ 0 0 5 1,-0.3 -1,-0.3 51,-0.0 50,-0.3 -0.025 112.2 129.4 104.6 -25.4 -0.8 59.2 -17.9 37 40 A A E < -D 34 0A 36 -3,-2.2 -3,-2.5 1,-0.1 2,-0.4 -0.435 59.7-128.5 -69.5 124.9 2.4 61.1 -18.7 38 41 A D E +D 33 0A 100 -2,-0.2 -5,-0.2 -5,-0.2 -1,-0.1 -0.596 41.4 155.2 -71.8 129.5 5.4 58.9 -19.6 39 42 A V + 0 0 24 -7,-2.4 3,-0.4 -2,-0.4 -14,-0.4 0.051 18.5 135.7-146.2 24.2 8.5 59.9 -17.5 40 43 A T S S+ 0 0 34 -8,-0.5 -14,-5.0 1,-0.3 2,-0.8 0.883 78.0 37.4 -44.3 -54.8 10.5 56.7 -17.5 41 44 A K S S+ 0 0 165 -16,-0.2 2,-0.3 -15,-0.2 -1,-0.3 -0.784 93.8 101.3-108.3 91.7 13.8 58.6 -18.2 42 45 A I - 0 0 66 -2,-0.8 -17,-1.7 -3,-0.4 -16,-0.1 -0.968 67.7-103.2-156.1 164.4 13.7 61.9 -16.3 43 46 A K - 0 0 127 -2,-0.3 2,-0.5 -19,-0.2 -19,-0.2 -0.737 43.5 -99.3 -96.5 144.3 15.2 63.4 -13.2 44 47 A P - 0 0 6 0, 0.0 4,-0.1 0, 0.0 5,-0.1 -0.492 40.0-123.5 -62.8 107.9 13.0 63.9 -10.0 45 48 A H > - 0 0 120 -2,-0.5 3,-5.0 1,-0.2 4,-0.4 -0.314 22.7-114.4 -61.8 131.7 11.9 67.6 -9.9 46 49 A V T 3 S+ 0 0 134 1,-0.3 -1,-0.2 2,-0.2 3,-0.1 0.604 121.4 39.1 -45.8 -17.8 13.0 69.3 -6.7 47 50 A N T 3 S+ 0 0 144 1,-0.1 -1,-0.3 3,-0.0 -2,-0.1 -0.034 87.7 105.6-118.2 30.4 9.3 69.6 -5.8 48 51 A H X + 0 0 27 -3,-5.0 3,-0.8 -4,-0.1 -2,-0.2 0.813 53.1 104.3 -74.0 -32.6 8.5 66.2 -7.2 49 52 A E T 3 + 0 0 82 -4,-0.4 -44,-0.2 1,-0.2 3,-0.1 0.215 68.0 37.0 -52.1 171.3 8.1 64.5 -3.8 50 53 A G T 3 S+ 0 0 50 -46,-1.9 2,-0.3 1,-0.2 -1,-0.2 0.526 93.1 124.1 61.9 4.4 4.8 63.5 -2.2 51 54 A K < - 0 0 97 -3,-0.8 -45,-2.1 -47,-0.2 2,-0.6 -0.693 62.1-123.8 -96.5 150.8 3.6 62.7 -5.7 52 55 A T E -b 6 0A 41 -2,-0.3 2,-0.3 -47,-0.2 -17,-0.3 -0.816 26.7-168.1-101.4 122.9 2.1 59.3 -6.8 53 56 A F E -b 7 0A 0 -47,-3.1 -45,-2.4 -2,-0.6 2,-0.2 -0.808 16.2-133.8-108.8 146.0 3.7 57.5 -9.7 54 57 A F E +bC 8 33A 24 -21,-1.8 -21,-1.4 -2,-0.3 2,-0.3 -0.602 31.1 175.7 -83.6 158.0 2.6 54.5 -11.7 55 58 A V E - C 0 32A 5 -47,-1.1 -23,-0.2 -2,-0.2 -25,-0.1 -0.983 35.9 -93.1-156.4 161.0 5.0 51.8 -12.3 56 59 A L - 0 0 48 -25,-1.1 2,-1.6 -2,-0.3 7,-0.1 -0.584 53.5 -98.2 -75.3 141.0 5.3 48.4 -13.9 57 60 A P + 0 0 22 0, 0.0 -1,-0.1 0, 0.0 -48,-0.0 -0.404 54.0 167.1 -61.4 86.6 4.8 45.5 -11.4 58 61 A S + 0 0 85 -2,-1.6 2,-0.3 -29,-0.1 3,-0.1 0.320 58.0 29.1 -90.2 8.5 8.5 44.8 -10.8 59 62 A D S > S- 0 0 65 1,-0.1 4,-3.0 -3,-0.0 5,-0.3 -0.986 92.9 -86.3-158.7 166.1 8.0 42.6 -7.8 60 63 A D H > S+ 0 0 137 -2,-0.3 4,-3.3 1,-0.2 5,-0.2 0.869 119.8 47.9 -38.4 -59.9 5.6 40.2 -6.1 61 64 A T H > S+ 0 0 79 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.890 115.8 45.0 -60.8 -44.3 3.5 42.7 -4.2 62 65 A L H >> S+ 0 0 9 -3,-0.3 4,-2.5 2,-0.2 3,-0.7 0.979 113.2 49.0 -60.2 -57.8 3.0 44.9 -7.2 63 66 A R H 3X S+ 0 0 141 -4,-3.0 4,-2.1 1,-0.3 -2,-0.2 0.915 113.5 49.5 -49.0 -43.3 2.3 42.0 -9.5 64 67 A S H 3X S+ 0 0 63 -4,-3.3 4,-1.7 -5,-0.3 -1,-0.3 0.844 109.0 51.3 -66.1 -32.2 -0.2 40.8 -6.9 65 68 A E H S+ 0 0 11 -4,-2.5 4,-3.9 2,-0.2 5,-0.8 0.931 109.4 49.3 -66.4 -47.2 -2.3 44.5 -10.4 67 70 A F H X5S+ 0 0 30 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.936 111.5 49.8 -60.5 -46.3 -3.9 41.1 -10.8 68 71 A E H <5S+ 0 0 111 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.853 120.8 36.1 -56.9 -41.0 -6.3 41.8 -8.0 69 72 A Y H <5S+ 0 0 34 -4,-1.7 60,-2.2 -5,-0.1 61,-0.3 0.916 132.6 23.5 -82.6 -45.4 -7.2 45.2 -9.5 70 73 A Y H <5S- 0 0 5 -4,-3.9 -3,-0.2 2,-0.2 -2,-0.2 0.744 86.9-136.3 -98.7 -26.6 -7.2 44.5 -13.2 71 74 A H << + 0 0 45 -4,-2.4 2,-0.3 -5,-0.8 -4,-0.2 0.862 66.5 114.7 72.1 34.1 -7.7 40.8 -13.4 72 75 A T - 0 0 30 -6,-0.3 -1,-0.3 2,-0.1 -2,-0.2 -0.981 53.1-165.2-137.1 149.1 -5.0 40.4 -16.0 73 76 A L + 0 0 81 -2,-0.3 2,-0.4 260,-0.1 -1,-0.1 0.340 51.9 125.4-112.0 4.1 -1.6 38.8 -16.1 74 77 A D > - 0 0 22 1,-0.2 3,-1.3 2,-0.1 4,-0.5 -0.514 52.9-152.2 -70.5 119.4 -0.5 40.6 -19.2 75 78 A E T 3 S+ 0 0 58 -2,-0.4 4,-0.3 1,-0.3 -1,-0.2 0.632 93.8 51.0 -70.2 -12.9 2.8 42.3 -18.3 76 79 A S T 3> S+ 0 0 17 2,-0.1 4,-2.2 1,-0.1 -1,-0.3 0.518 85.0 90.0 -99.5 -12.5 2.2 45.0 -20.9 77 80 A F H <> S+ 0 0 4 -3,-1.3 4,-3.3 1,-0.2 3,-0.4 0.947 84.8 48.5 -56.0 -55.2 -1.3 45.9 -19.8 78 81 A L H > S+ 0 0 7 -4,-0.5 4,-2.0 1,-0.3 -1,-0.2 0.887 113.5 48.9 -57.5 -42.1 -0.5 48.6 -17.3 79 82 A G H > S+ 0 0 12 -4,-0.3 4,-1.3 2,-0.2 -1,-0.3 0.824 113.2 46.4 -64.8 -32.9 1.8 50.3 -19.8 80 83 A R H X S+ 0 0 22 -4,-2.2 4,-2.2 -3,-0.4 5,-0.2 0.908 109.3 54.8 -75.9 -39.3 -0.8 50.2 -22.6 81 84 A Y H X S+ 0 0 12 -4,-3.3 4,-2.7 -5,-0.3 5,-0.2 0.952 107.7 50.5 -55.2 -50.1 -3.5 51.5 -20.3 82 85 A M H X S+ 0 0 3 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.844 107.0 53.4 -59.5 -38.6 -1.3 54.5 -19.4 83 86 A S H X S+ 0 0 64 -4,-1.3 4,-0.6 1,-0.2 -1,-0.2 0.922 114.1 42.6 -62.5 -42.6 -0.6 55.3 -23.1 84 87 A A H >X S+ 0 0 7 -4,-2.2 4,-2.9 2,-0.2 3,-1.8 0.926 111.7 52.2 -66.7 -48.4 -4.3 55.3 -23.8 85 88 A L H 3X S+ 0 0 20 -4,-2.7 4,-1.7 1,-0.3 -1,-0.2 0.881 98.8 67.0 -60.2 -37.2 -5.3 57.2 -20.6 86 89 A N H 3< S+ 0 0 47 -4,-2.1 -1,-0.3 -50,-0.3 -2,-0.2 0.822 114.8 27.9 -50.8 -34.9 -2.8 59.8 -21.6 87 90 A H H X< S+ 0 0 85 -3,-1.8 3,-1.9 -4,-0.6 -2,-0.2 0.760 111.7 62.4 -97.5 -37.0 -5.0 60.6 -24.6 88 91 A T H >< S+ 0 0 0 -4,-2.9 3,-1.5 1,-0.3 -3,-0.2 0.744 92.8 67.4 -66.1 -19.5 -8.5 59.7 -23.4 89 92 A K T 3< S+ 0 0 82 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.1 0.592 94.7 59.6 -77.9 -5.6 -8.2 62.4 -20.7 90 93 A K T < S+ 0 0 140 -3,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.444 89.6 97.8 -94.6 -5.5 -8.2 64.9 -23.6 91 94 A W S < S- 0 0 16 -3,-1.5 2,-0.4 -4,-0.2 52,-0.1 -0.471 71.9-125.4 -83.8 158.1 -11.7 63.7 -24.8 92 95 A K - 0 0 129 11,-0.2 11,-2.1 -2,-0.1 -2,-0.1 -0.859 14.2-164.5-104.3 138.0 -15.0 65.3 -24.0 93 96 A F + 0 0 30 -2,-0.4 9,-0.2 9,-0.2 2,-0.1 -0.674 18.7 177.7-123.0 77.0 -17.8 63.3 -22.5 94 97 A P - 0 0 44 0, 0.0 7,-2.0 0, 0.0 2,-0.5 -0.373 34.8-108.6 -77.3 154.5 -21.0 65.3 -22.9 95 98 A Q E +E 100 0B 113 5,-0.2 2,-0.4 -2,-0.1 5,-0.2 -0.722 40.5 176.6 -81.3 128.3 -24.5 64.2 -21.9 96 99 A V E > S-E 99 0B 9 3,-2.8 3,-1.3 -2,-0.5 191,-0.1 -0.999 71.0 -10.5-134.6 127.7 -26.6 63.3 -24.9 97 100 A G T 3 S- 0 0 18 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.861 130.0 -57.4 46.5 38.4 -30.1 62.0 -24.5 98 101 A G T 3 S+ 0 0 65 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.804 118.8 98.9 67.8 29.9 -29.3 61.6 -20.8 99 102 A L E < S-E 96 0B 18 -3,-1.3 -3,-2.8 -5,-0.1 2,-0.4 -0.962 80.7-102.3-137.4 155.9 -26.3 59.3 -21.3 100 103 A T E +E 95 0B 0 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.676 50.2 170.1 -75.3 132.4 -22.6 59.9 -21.3 101 104 A S - 0 0 0 -7,-2.0 2,-0.4 -2,-0.4 41,-0.1 -0.654 30.4-108.1-130.6-176.6 -21.3 60.0 -24.9 102 105 A I - 0 0 1 -2,-0.2 -9,-0.2 -9,-0.2 184,-0.2 -0.977 18.3-130.3-127.6 123.3 -18.0 60.9 -26.6 103 106 A K - 0 0 111 -11,-2.1 -11,-0.2 -2,-0.4 182,-0.1 -0.429 53.7 -86.7 -60.0 140.4 -17.3 63.9 -28.8 104 107 A W + 0 0 107 180,-0.2 2,-0.2 -13,-0.1 -1,-0.1 -0.262 69.8 138.7 -62.1 138.7 -15.7 62.6 -31.9 105 108 A A > - 0 0 25 -3,-0.1 3,-1.9 -14,-0.0 53,-0.2 -0.855 59.3 -0.2-173.9 139.3 -12.0 62.1 -31.8 106 109 A D T 3 S- 0 0 56 1,-0.3 52,-1.1 -2,-0.2 -2,-0.0 0.823 120.9 -61.2 50.0 42.9 -9.3 59.6 -32.9 107 110 A N T > S+ 0 0 50 1,-0.1 3,-0.5 50,-0.1 54,-0.4 0.849 95.0 143.5 55.9 36.3 -11.7 57.2 -34.4 108 111 A N T <> + 0 0 1 -3,-1.9 4,-2.1 1,-0.2 3,-0.3 0.334 29.2 107.5 -94.7 11.8 -13.4 56.7 -31.1 109 112 A C H 3> S+ 0 0 8 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.866 77.3 54.9 -57.4 -36.3 -16.9 56.4 -32.4 110 113 A Y H <> S+ 0 0 2 -3,-0.5 4,-2.2 1,-0.2 -1,-0.2 0.932 106.5 49.9 -66.4 -39.8 -17.0 52.7 -31.7 111 114 A L H > S+ 0 0 4 -3,-0.3 4,-3.0 1,-0.2 -1,-0.2 0.879 105.9 58.7 -64.8 -37.0 -16.1 53.3 -28.1 112 115 A S H X S+ 0 0 5 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.945 108.0 45.0 -50.4 -51.7 -18.9 55.8 -27.9 113 116 A S H X S+ 0 0 3 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.882 112.3 50.0 -66.7 -42.0 -21.4 53.1 -28.9 114 117 A V H X S+ 0 0 1 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.970 113.8 48.2 -56.9 -50.3 -20.0 50.5 -26.6 115 118 A L H X S+ 0 0 1 -4,-3.0 4,-1.2 1,-0.2 -2,-0.2 0.814 112.6 46.2 -62.0 -36.2 -20.2 53.1 -23.9 116 119 A L H < S+ 0 0 0 -4,-2.3 4,-0.4 2,-0.2 -1,-0.2 0.855 113.8 49.1 -77.9 -34.3 -23.8 54.2 -24.7 117 120 A A H >< S+ 0 0 0 -4,-2.7 3,-1.5 -5,-0.2 4,-0.3 0.910 107.4 54.3 -69.1 -43.1 -25.0 50.6 -24.9 118 121 A L H >< S+ 0 0 0 -4,-2.9 3,-2.2 1,-0.3 5,-0.2 0.901 99.2 61.9 -57.4 -41.9 -23.4 49.6 -21.6 119 122 A Q T 3< S+ 0 0 23 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.696 105.1 49.0 -62.5 -15.0 -25.2 52.3 -19.8 120 123 A Q T < S+ 0 0 41 -3,-1.5 2,-0.4 -4,-0.4 -1,-0.3 0.384 99.0 77.5-105.3 2.1 -28.5 50.8 -20.7 121 124 A L S < S- 0 0 9 -3,-2.2 2,-1.6 -4,-0.3 118,-0.1 -0.914 80.0-125.4-115.1 140.2 -27.8 47.3 -19.7 122 125 A E + 0 0 135 -2,-0.4 2,-0.3 116,-0.3 116,-0.2 -0.660 61.0 135.9 -79.9 91.6 -27.8 45.8 -16.2 123 126 A V - 0 0 15 -2,-1.6 2,-0.3 -5,-0.2 -2,-0.1 -0.972 36.2-159.5-136.4 150.7 -24.4 44.4 -16.3 124 127 A K - 0 0 165 -2,-0.3 51,-2.9 51,-0.2 2,-0.4 -0.937 14.2-127.6-129.0 151.0 -21.6 44.5 -13.7 125 128 A F B -F 174 0C 5 -2,-0.3 49,-0.2 49,-0.3 46,-0.1 -0.803 2.3-154.0-102.6 146.3 -17.9 44.1 -13.9 126 129 A N S S+ 0 0 65 47,-1.8 -1,-0.1 -2,-0.4 48,-0.1 0.843 75.3 84.0 -77.3 -35.6 -15.8 41.8 -11.8 127 130 A A S >> S- 0 0 0 46,-0.6 4,-2.7 1,-0.2 3,-0.6 -0.563 74.5-142.4 -78.0 119.9 -12.6 43.7 -12.1 128 131 A P H 3> S+ 0 0 33 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.860 102.7 57.6 -48.8 -36.9 -12.4 46.5 -9.6 129 132 A A H 3> S+ 0 0 1 -60,-2.2 4,-2.1 1,-0.2 5,-0.2 0.940 111.5 41.6 -59.1 -47.1 -10.7 48.7 -12.2 130 133 A L H <> S+ 0 0 0 -3,-0.6 4,-2.5 -61,-0.3 5,-0.3 0.931 114.4 51.7 -62.5 -48.8 -13.7 48.2 -14.5 131 134 A Q H X S+ 0 0 87 -4,-2.7 4,-2.8 1,-0.2 3,-0.2 0.972 115.7 39.3 -53.2 -63.4 -16.3 48.6 -11.8 132 135 A E H X S+ 0 0 91 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.880 117.1 48.5 -55.3 -46.6 -14.9 51.9 -10.4 133 136 A A H X S+ 0 0 7 -4,-2.1 4,-1.4 -5,-0.3 12,-0.4 0.832 113.2 49.3 -67.1 -30.8 -14.1 53.4 -13.8 134 137 A Y H X S+ 0 0 15 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.929 107.3 53.3 -73.7 -43.6 -17.6 52.4 -15.0 135 138 A Y H < S+ 0 0 180 -4,-2.8 4,-0.3 -5,-0.3 -2,-0.2 0.941 112.7 46.0 -53.4 -46.0 -19.2 54.0 -12.0 136 139 A R H <>S+ 0 0 112 -4,-2.4 5,-2.7 1,-0.2 3,-0.4 0.780 110.3 53.9 -68.9 -27.7 -17.2 57.1 -12.8 137 140 A A H ><5S+ 0 0 0 -4,-1.4 3,-2.4 1,-0.2 5,-0.2 0.893 101.4 56.2 -75.2 -40.6 -18.2 56.9 -16.5 138 141 A R T 3<5S+ 0 0 139 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.614 107.2 54.9 -63.4 -10.0 -21.9 56.7 -15.8 139 142 A A T 3 5S- 0 0 75 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.2 0.171 129.3 -96.0-111.4 11.8 -21.3 60.0 -14.0 140 143 A G T < 5S+ 0 0 22 -3,-2.4 2,-0.7 1,-0.1 -3,-0.2 0.409 97.8 106.0 94.6 -2.2 -19.7 61.7 -16.9 141 144 A D < + 0 0 63 -5,-2.7 3,-0.3 -6,-0.1 4,-0.3 -0.670 34.3 149.5-111.8 82.8 -16.0 61.1 -16.1 142 145 A A > + 0 0 0 -2,-0.7 4,-2.4 -5,-0.2 5,-0.3 0.273 31.5 105.0-105.2 8.3 -15.1 58.4 -18.6 143 146 A A H > S+ 0 0 8 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.943 88.5 42.2 -56.8 -48.9 -11.4 58.9 -19.4 144 147 A N H > S+ 0 0 32 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.902 110.5 55.4 -65.0 -42.8 -10.3 55.9 -17.4 145 148 A F H > S+ 0 0 1 -12,-0.4 4,-2.6 -4,-0.3 -1,-0.2 0.942 110.2 46.1 -59.2 -46.5 -13.1 53.6 -18.5 146 149 A C H X S+ 0 0 2 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.951 109.2 53.9 -56.9 -48.7 -12.1 54.2 -22.1 147 150 A A H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.3 -1,-0.2 0.887 111.3 47.8 -60.5 -30.6 -8.5 53.7 -21.5 148 151 A L H X S+ 0 0 1 -4,-2.1 4,-3.8 2,-0.2 5,-0.3 0.927 108.5 51.1 -76.6 -44.6 -9.3 50.4 -20.0 149 152 A I H X S+ 0 0 3 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.944 112.0 49.9 -55.3 -44.2 -11.6 49.2 -22.7 150 153 A L H <>S+ 0 0 2 -4,-2.9 5,-2.0 1,-0.2 3,-0.5 0.971 113.9 44.4 -57.2 -53.5 -8.8 50.0 -25.1 151 154 A A H ><5S+ 0 0 2 -4,-2.6 3,-0.9 -5,-0.2 -2,-0.2 0.859 112.5 51.2 -61.8 -39.7 -6.3 48.1 -23.0 152 155 A Y H 3<5S+ 0 0 12 -4,-3.8 -1,-0.2 1,-0.2 -2,-0.2 0.816 115.2 42.6 -64.3 -31.5 -8.5 45.1 -22.4 153 156 A S T 3<5S- 0 0 6 -4,-1.9 -1,-0.2 -3,-0.5 -2,-0.2 0.263 111.0-119.6-103.6 13.2 -9.2 44.8 -26.2 154 157 A N T < 5 + 0 0 9 -3,-0.9 2,-0.3 -4,-0.2 -3,-0.2 0.883 67.7 132.0 49.5 51.5 -5.6 45.4 -27.2 155 158 A K < - 0 0 45 -5,-2.0 2,-0.3 -6,-0.1 -1,-0.2 -0.860 44.8-141.5-122.4 158.0 -6.4 48.5 -29.3 156 159 A T > - 0 0 36 -2,-0.3 3,-1.6 -3,-0.1 2,-0.1 -0.861 34.7 -83.9-120.9 159.6 -4.7 51.9 -29.3 157 160 A V T 3 S+ 0 0 27 -2,-0.3 -50,-0.1 1,-0.2 -51,-0.1 -0.390 113.3 31.2 -62.3 127.9 -6.0 55.4 -29.6 158 161 A G T 3 S+ 0 0 23 -52,-1.1 -1,-0.2 1,-0.5 2,-0.1 -0.180 90.4 110.7 119.6 -36.4 -6.6 56.4 -33.2 159 162 A E S < S- 0 0 63 -3,-1.6 -1,-0.5 1,-0.1 2,-0.3 -0.399 71.2-117.7 -70.5 146.7 -7.4 52.9 -34.6 160 163 A L - 0 0 46 107,-0.1 2,-0.3 -3,-0.1 -52,-0.1 -0.606 38.4-161.8 -79.1 143.7 -10.9 52.2 -35.8 161 164 A G - 0 0 8 -54,-0.4 2,-0.5 -2,-0.3 3,-0.1 -0.866 20.2-116.0-133.1 160.2 -12.5 49.4 -33.8 162 165 A D > - 0 0 46 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 -0.841 15.3-149.4 -98.5 125.0 -15.4 46.9 -34.0 163 166 A V H > S+ 0 0 0 -2,-0.5 4,-2.0 2,-0.2 5,-0.2 0.928 97.5 49.1 -57.3 -46.7 -18.1 47.3 -31.4 164 167 A R H > S+ 0 0 35 2,-0.2 4,-2.1 1,-0.2 3,-0.4 0.959 111.2 47.3 -58.1 -57.5 -18.9 43.6 -31.3 165 168 A E H > S+ 0 0 27 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.915 113.0 51.3 -49.8 -49.0 -15.3 42.4 -31.0 166 169 A T H X S+ 0 0 2 -4,-2.5 4,-2.2 1,-0.2 -1,-0.3 0.839 106.7 52.9 -57.0 -35.7 -14.9 45.0 -28.2 167 170 A M H X S+ 0 0 0 -4,-2.0 4,-3.2 -3,-0.4 5,-0.3 0.892 104.0 59.5 -68.8 -31.6 -18.0 43.7 -26.5 168 171 A T H X S+ 0 0 14 -4,-2.1 4,-0.5 1,-0.2 -1,-0.2 0.903 108.4 40.8 -64.2 -43.7 -16.4 40.3 -26.6 169 172 A H H >< S+ 0 0 5 -4,-1.5 3,-0.6 2,-0.2 4,-0.4 0.939 118.5 47.3 -71.2 -45.3 -13.4 41.3 -24.6 170 173 A L H >< S+ 0 0 2 -4,-2.2 3,-3.3 1,-0.2 -2,-0.2 0.939 105.8 55.1 -59.6 -51.8 -15.4 43.4 -22.1 171 174 A L H >< S+ 0 0 2 -4,-3.2 3,-1.4 1,-0.3 -1,-0.2 0.691 94.2 73.0 -62.6 -15.7 -18.1 40.9 -21.4 172 175 A Q T << S+ 0 0 53 -3,-0.6 -1,-0.3 -4,-0.5 -2,-0.2 0.783 102.0 42.4 -62.5 -27.8 -15.2 38.6 -20.5 173 176 A H T < S+ 0 0 33 -3,-3.3 -47,-1.8 -4,-0.4 -46,-0.6 -0.011 97.2 100.4-108.7 29.6 -14.9 40.8 -17.4 174 177 A A B < S-F 125 0C 6 -3,-1.4 2,-1.6 -49,-0.2 -49,-0.3 -0.836 86.6-101.6-110.9 152.4 -18.7 41.0 -16.7 175 178 A N + 0 0 60 -51,-2.9 -51,-0.2 -2,-0.3 3,-0.2 -0.575 61.3 144.7 -73.0 93.4 -20.6 39.0 -14.2 176 179 A L > + 0 0 22 -2,-1.6 3,-2.2 1,-0.1 23,-0.5 0.139 25.1 124.7-110.5 15.6 -22.2 36.5 -16.5 177 180 A E T 3 S+ 0 0 114 1,-0.3 -1,-0.1 21,-0.1 -2,-0.1 0.734 81.3 35.1 -46.3 -32.4 -21.9 33.7 -13.9 178 181 A S T 3 S+ 0 0 95 -3,-0.2 2,-0.4 2,-0.0 -1,-0.3 0.449 88.5 119.1-104.1 -0.3 -25.7 33.0 -14.0 179 182 A A < + 0 0 6 -3,-2.2 20,-0.7 56,-0.0 2,-0.4 -0.512 39.8 175.5 -76.3 122.1 -26.1 33.7 -17.7 180 183 A K E -GH 198 236D 90 56,-1.9 56,-2.6 -2,-0.4 2,-0.4 -0.950 13.5-175.9-129.8 145.1 -27.4 30.6 -19.5 181 184 A R E -GH 197 235D 1 16,-1.6 16,-3.4 -2,-0.4 2,-0.4 -0.986 5.6-167.2-142.0 135.0 -28.5 29.8 -23.1 182 185 A V E -GH 196 234D 14 52,-2.4 51,-1.9 -2,-0.4 52,-1.5 -0.973 10.2-175.6-121.5 133.6 -29.9 26.8 -24.7 183 186 A L E -GH 195 232D 6 12,-2.5 12,-2.6 -2,-0.4 2,-0.4 -0.948 11.2-154.7-128.7 144.6 -30.2 26.4 -28.4 184 187 A N E -GH 194 231D 13 47,-2.4 47,-2.3 -2,-0.4 2,-0.5 -0.984 5.3-161.8-122.4 130.8 -31.7 23.6 -30.4 185 188 A V E -GH 193 230D 34 8,-2.9 8,-2.0 -2,-0.4 2,-0.5 -0.965 7.6-171.2-114.3 123.8 -30.6 22.9 -34.0 186 189 A V E -GH 192 229D 36 43,-2.9 43,-2.5 -2,-0.5 2,-0.5 -0.962 8.4-174.5-117.9 119.7 -32.8 20.9 -36.2 187 190 A C E > -G 191 0D 4 4,-3.0 4,-2.7 -2,-0.5 41,-0.1 -0.965 25.4-139.7-107.0 123.7 -31.8 19.5 -39.6 188 191 A K T 4 S+ 0 0 200 -2,-0.5 -1,-0.1 39,-0.4 4,-0.1 0.729 104.7 27.3 -52.7 -24.3 -34.7 17.9 -41.4 189 192 A H T 4 S+ 0 0 125 2,-0.1 -1,-0.2 -3,-0.0 -2,-0.1 0.828 124.3 44.0 -99.4 -64.9 -32.2 15.2 -42.5 190 193 A C T 4 S- 0 0 74 1,-0.2 2,-0.3 -4,-0.0 -2,-0.2 0.653 99.8-134.5 -57.8 -20.1 -29.4 15.1 -39.9 191 194 A G E < -G 187 0D 36 -4,-2.7 -4,-3.0 2,-0.0 2,-0.3 -0.687 36.9 -39.2 95.8-155.0 -31.8 15.2 -36.8 192 195 A Q E +G 186 0D 151 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.827 40.1 177.5-119.3 151.7 -31.4 17.3 -33.7 193 196 A K E -G 185 0D 89 -8,-2.0 -8,-2.9 -2,-0.3 2,-0.4 -0.978 13.5-152.4-145.3 157.0 -28.8 18.6 -31.3 194 197 A T E -G 184 0D 84 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.951 9.6-166.1-132.8 145.1 -29.0 20.9 -28.3 195 198 A T E -G 183 0D 34 -12,-2.6 -12,-2.5 -2,-0.4 2,-0.5 -0.989 11.8-150.0-136.9 141.6 -26.3 23.1 -27.0 196 199 A T E -G 182 0D 74 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.963 17.5-164.2-113.9 131.4 -25.9 25.0 -23.7 197 200 A L E +G 181 0D 14 -16,-3.4 -16,-1.6 -2,-0.5 2,-0.3 -0.942 9.9 176.2-121.0 133.9 -23.9 28.2 -23.9 198 201 A T E > +G 180 0D 40 -2,-0.4 3,-0.8 -18,-0.2 -18,-0.1 -0.849 46.3 20.1-133.7 166.2 -22.5 30.0 -21.0 199 202 A G T >> S- 0 0 4 -20,-0.7 3,-3.3 -23,-0.5 4,-0.5 -0.322 125.8 -12.2 68.7-159.8 -20.3 33.1 -20.5 200 203 A V H >> S+ 0 0 4 1,-0.3 3,-1.8 2,-0.2 4,-1.4 0.798 134.1 60.7 -41.2 -42.6 -20.1 35.6 -23.2 201 204 A E H <4 S+ 0 0 25 -3,-0.8 -1,-0.3 1,-0.3 -2,-0.2 0.660 91.7 66.7 -70.4 -15.0 -21.7 33.3 -25.7 202 205 A A H <4 S+ 0 0 0 -3,-3.3 -1,-0.3 1,-0.2 -2,-0.2 0.729 114.6 30.4 -72.8 -17.8 -24.9 33.1 -23.6 203 206 A V H << S+ 0 0 0 -3,-1.8 38,-2.8 -4,-0.5 2,-0.4 0.661 111.6 66.6-113.0 -16.7 -25.5 36.7 -24.4 204 207 A M E < +k 241 0E 24 -4,-1.4 2,-0.4 36,-0.2 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