==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 24-APR-06 2GRI . COMPND 2 MOLECULE: NSP3; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR P.SERRANO,M.S.ALMEIDA,M.A.JOHNSON,T HERRMANN,K.S.SAIKATENDU, . 112 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7804.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 53 47.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 7.1 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 . 1 0.9 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-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 . 1 0.9 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 . 10 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.7 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 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 112 0, 0.0 2,-2.6 0, 0.0 12,-0.0 0.000 360.0 360.0 360.0 69.7 13.2 10.1 -9.4 2 2 A P + 0 0 38 0, 0.0 2,-0.2 0, 0.0 12,-0.1 -0.395 360.0 170.1 -69.8 72.5 14.2 7.0 -7.3 3 3 A I - 0 0 74 -2,-2.6 14,-0.1 1,-0.2 15,-0.1 -0.485 35.9 -98.8 -85.6 157.2 17.6 6.5 -8.9 4 4 A K - 0 0 142 -2,-0.2 3,-0.5 12,-0.1 -1,-0.2 0.198 56.5 -71.5 -58.7-171.8 20.2 4.0 -7.7 5 5 A G S S+ 0 0 70 1,-0.3 2,-0.7 0, 0.0 -2,-0.1 0.960 120.3 5.5 -48.6 -81.8 23.1 5.1 -5.5 6 6 A V S S+ 0 0 137 2,-0.0 2,-0.3 0, 0.0 -1,-0.3 -0.814 100.5 108.8-112.7 91.6 25.3 7.0 -8.0 7 7 A T + 0 0 48 -2,-0.7 2,-0.2 -3,-0.5 -4,-0.1 -0.981 26.1 158.0-160.8 148.9 23.5 7.3 -11.3 8 8 A F + 0 0 163 -2,-0.3 -2,-0.0 -5,-0.0 0, 0.0 -0.837 65.6 5.4-174.7 134.4 21.7 9.9 -13.5 9 9 A G S S+ 0 0 80 -2,-0.2 4,-0.0 1,-0.1 -1,-0.0 0.958 72.6 140.3 52.0 60.0 20.8 10.4 -17.1 10 10 A E S S- 0 0 139 2,-0.1 -1,-0.1 -3,-0.0 3,-0.1 0.726 84.0 -51.1-100.4 -30.4 22.0 6.9 -18.2 11 11 A D S S- 0 0 142 1,-0.1 2,-0.3 0, 0.0 -2,-0.0 0.105 100.8 -36.8-171.0 -54.6 19.2 6.2 -20.7 12 12 A T >> - 0 0 76 0, 0.0 4,-0.9 0, 0.0 3,-0.5 -0.975 57.4 -88.8-176.1 170.4 15.7 6.7 -19.2 13 13 A V T 34 S+ 0 0 81 -2,-0.3 -10,-0.0 1,-0.2 0, 0.0 -0.505 101.4 29.2 -92.6 163.4 13.5 6.4 -16.1 14 14 A W T 34 S+ 0 0 119 -2,-0.2 -1,-0.2 1,-0.1 6,-0.0 0.681 119.2 62.4 62.7 16.7 11.5 3.4 -15.0 15 15 A E T <4 S+ 0 0 159 -3,-0.5 -2,-0.2 3,-0.0 -1,-0.1 0.535 115.2 16.8-135.5 -41.0 14.1 1.3 -16.8 16 16 A V S < S+ 0 0 73 -4,-0.9 -3,-0.1 1,-0.1 -12,-0.1 0.734 111.5 71.1-107.0 -36.1 17.4 1.9 -15.1 17 17 A Q S S- 0 0 7 -5,-0.4 3,-0.1 1,-0.1 30,-0.1 0.801 92.6-140.9 -52.0 -30.1 16.3 3.4 -11.8 18 18 A G + 0 0 22 1,-0.3 29,-0.7 28,-0.1 2,-0.3 0.892 63.9 89.7 68.9 40.1 15.0 -0.1 -10.9 19 19 A Y - 0 0 72 27,-0.2 -1,-0.3 28,-0.1 2,-0.2 -0.935 50.8-164.1-154.3 174.5 11.9 1.2 -9.2 20 20 A K - 0 0 55 -2,-0.3 25,-0.9 25,-0.3 2,-0.4 -0.858 20.9-111.8-151.4-175.4 8.3 2.2 -9.8 21 21 A N E +A 44 0A 62 -2,-0.2 2,-0.3 23,-0.2 23,-0.2 -0.990 30.6 170.4-135.2 127.0 5.3 4.0 -8.3 22 22 A V E -A 43 0A 2 21,-2.6 21,-2.6 -2,-0.4 2,-0.3 -0.983 11.5-161.1-136.5 147.1 2.0 2.6 -7.0 23 23 A R E -Ab 42 102A 96 78,-1.3 80,-2.6 -2,-0.3 2,-0.4 -0.857 10.6-138.3-125.2 160.5 -0.9 3.9 -5.1 24 24 A I + 0 0 4 17,-0.6 80,-0.2 -2,-0.3 78,-0.0 -0.976 33.1 146.3-124.0 130.1 -3.8 2.4 -3.0 25 25 A T + 0 0 46 -2,-0.4 79,-0.1 78,-0.4 12,-0.1 -0.419 35.5 100.2-161.4 75.7 -7.4 3.5 -3.1 26 26 A F S S- 0 0 76 77,-0.1 2,-0.2 79,-0.1 80,-0.1 0.604 82.0 -55.3-121.5 -77.6 -10.0 0.7 -2.6 27 27 A E + 0 0 96 78,-0.5 3,-0.1 6,-0.0 -2,-0.1 -0.818 60.6 133.5-176.8 134.3 -11.5 0.4 0.9 28 28 A L S S+ 0 0 58 1,-0.6 2,-0.2 -2,-0.2 5,-0.1 0.368 72.1 7.5-148.7 -56.1 -10.3 -0.1 4.5 29 29 A D - 0 0 14 1,-0.1 -1,-0.6 2,-0.0 4,-0.0 -0.606 50.2-139.6-126.4-173.0 -12.0 2.3 6.9 30 30 A E S S+ 0 0 177 -2,-0.2 3,-0.1 -3,-0.1 4,-0.1 0.645 99.7 23.9-120.2 -36.0 -14.8 4.8 7.0 31 31 A R S S+ 0 0 196 1,-0.1 3,-0.4 2,-0.1 4,-0.1 0.833 132.0 36.4 -98.8 -46.3 -13.5 7.6 9.2 32 32 A V S S+ 0 0 21 1,-0.2 4,-0.3 2,-0.1 -1,-0.1 -0.187 83.3 112.9-100.9 39.9 -9.7 7.2 8.8 33 33 A D S > S+ 0 0 52 1,-0.2 3,-1.2 2,-0.2 4,-0.3 0.892 77.2 47.9 -76.6 -42.1 -9.9 6.1 5.1 34 34 A K T 3>>S+ 0 0 114 -3,-0.4 4,-2.6 1,-0.2 5,-2.5 0.646 98.0 73.4 -72.9 -14.4 -8.2 9.2 3.8 35 35 A V T 345S+ 0 0 17 1,-0.2 -1,-0.2 3,-0.2 -2,-0.2 0.700 110.3 28.8 -71.8 -19.3 -5.5 8.7 6.4 36 36 A L T <45S+ 0 0 11 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.307 129.6 40.9-120.6 3.2 -4.2 5.8 4.4 37 37 A N T 45S+ 0 0 43 -4,-0.3 4,-0.4 -3,-0.1 -3,-0.2 0.619 132.0 17.2-120.2 -30.5 -5.3 7.0 1.0 38 38 A E T <5S+ 0 0 122 -4,-2.6 3,-0.3 2,-0.2 -3,-0.2 0.746 119.5 58.9-110.8 -43.9 -4.4 10.7 1.1 39 39 A K S > - 0 0 128 -2,-0.3 4,-1.0 1,-0.1 3,-0.8 -0.740 26.1-117.3-109.0 157.9 6.4 -9.9 -5.4 51 51 A V T 34 S+ 0 0 11 -2,-0.3 39,-0.4 1,-0.3 4,-0.2 0.664 118.5 53.4 -64.9 -15.1 2.8 -8.7 -4.9 52 52 A T T 34 S+ 0 0 93 2,-0.2 3,-0.5 1,-0.1 -1,-0.3 0.707 95.4 66.0 -91.1 -24.0 3.1 -10.1 -1.4 53 53 A E T X> S+ 0 0 103 -3,-0.8 3,-1.0 1,-0.2 4,-0.5 0.830 98.8 53.4 -66.3 -32.5 6.2 -8.2 -0.5 54 54 A F H 3X>S+ 0 0 8 -4,-1.0 4,-2.7 1,-0.2 5,-0.5 0.694 94.0 71.3 -75.3 -19.3 4.3 -4.9 -0.7 55 55 A A H 345S+ 0 0 20 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.577 104.5 41.1 -72.5 -8.7 1.7 -6.4 1.7 56 56 A C H <45S+ 0 0 93 -3,-1.0 -1,-0.2 -4,-0.2 -2,-0.2 0.526 121.0 40.3-112.4 -14.4 4.4 -6.0 4.4 57 57 A V H X5S+ 0 0 78 -4,-0.5 4,-0.7 -3,-0.2 -2,-0.2 0.657 120.3 41.9-105.7 -24.9 5.8 -2.6 3.3 58 58 A V H X5S+ 0 0 7 -4,-2.7 4,-1.2 2,-0.2 -3,-0.2 0.861 114.5 48.2 -89.1 -42.8 2.5 -0.9 2.5 59 59 A A H >> S+ 0 0 119 1,-0.2 3,-2.6 2,-0.2 4,-1.0 0.992 102.7 38.6 -58.2 -68.2 3.3 -1.2 7.8 61 61 A A H 3X S+ 0 0 27 -4,-0.7 4,-2.7 1,-0.3 5,-0.3 0.837 105.7 70.2 -52.4 -35.0 3.0 2.6 7.4 62 62 A V H 3< S+ 0 0 3 -4,-1.2 4,-0.5 2,-0.2 -1,-0.3 0.751 100.3 50.1 -55.7 -23.5 -0.8 2.1 7.3 63 63 A V H X< S+ 0 0 21 -3,-2.6 3,-1.5 -4,-0.6 -2,-0.2 0.977 114.2 36.4 -78.6 -67.9 -0.4 1.2 11.0 64 64 A K H >< S+ 0 0 145 -4,-1.0 3,-0.7 1,-0.3 -2,-0.2 0.777 117.2 57.5 -56.8 -26.4 1.6 4.1 12.5 65 65 A T T 3< S+ 0 0 36 -4,-2.7 -1,-0.3 -5,-0.3 -2,-0.2 0.749 110.7 42.5 -76.3 -24.7 -0.3 6.3 10.1 66 66 A L T < S+ 0 0 0 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.1 -0.430 81.6 104.0-119.4 56.4 -3.6 5.3 11.6 67 67 A Q < + 0 0 106 -3,-0.7 3,-0.2 -2,-0.1 -1,-0.1 -0.147 37.4 116.9-126.9 36.7 -2.8 5.3 15.3 68 68 A P S S- 0 0 80 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.934 97.9 -9.8 -69.7 -48.8 -4.5 8.5 16.3 69 69 A V >> + 0 0 74 -3,-0.1 3,-2.6 1,-0.1 4,-1.0 -0.408 64.0 167.5-153.6 68.3 -7.0 6.9 18.7 70 70 A S H 3> S+ 0 0 35 1,-0.3 4,-2.6 2,-0.2 5,-0.3 0.784 73.4 78.7 -54.0 -27.5 -7.1 3.1 18.5 71 71 A D H 34 S+ 0 0 141 1,-0.2 -1,-0.3 2,-0.2 4,-0.3 0.782 99.2 42.0 -52.6 -27.5 -9.2 3.2 21.6 72 72 A L H X> S+ 0 0 91 -3,-2.6 4,-1.5 2,-0.2 3,-0.9 0.903 109.5 54.4 -86.1 -48.3 -12.1 4.1 19.4 73 73 A L H >X>S+ 0 0 8 -4,-1.0 4,-2.4 1,-0.3 5,-1.6 0.921 108.0 50.7 -51.4 -49.5 -11.4 1.7 16.5 74 74 A T H 3<5S+ 0 0 77 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.762 109.8 52.3 -61.3 -24.7 -11.3 -1.2 18.9 75 75 A N H <45S+ 0 0 126 -3,-0.9 -1,-0.3 -5,-0.3 -2,-0.2 0.729 113.3 42.5 -83.0 -24.0 -14.7 0.1 20.2 76 76 A M H <<5S- 0 0 106 -4,-1.5 -2,-0.2 -3,-0.8 -3,-0.2 0.709 125.5 -96.8 -92.6 -25.0 -16.2 0.2 16.8 77 77 A G T <5S+ 0 0 56 -4,-2.4 2,-0.7 1,-0.3 -3,-0.2 0.168 86.5 120.9 128.6 -16.5 -14.7 -3.2 15.7 78 78 A I < - 0 0 46 -5,-1.6 2,-0.4 -6,-0.2 -1,-0.3 -0.714 48.5-155.3 -84.5 114.6 -11.6 -2.0 13.8 79 79 A D > - 0 0 58 -2,-0.7 4,-0.5 1,-0.1 -9,-0.0 -0.748 14.4-169.6 -92.8 134.1 -8.5 -3.5 15.4 80 80 A L H > S+ 0 0 8 -2,-0.4 4,-0.8 2,-0.2 -1,-0.1 0.760 87.9 56.8 -90.0 -29.5 -5.2 -1.8 14.9 81 81 A D H 4 S+ 0 0 131 1,-0.2 4,-0.5 2,-0.2 -1,-0.1 0.745 104.9 53.9 -72.9 -23.7 -3.1 -4.6 16.3 82 82 A E H >4 S+ 0 0 84 1,-0.2 3,-0.5 2,-0.2 -1,-0.2 0.802 94.7 68.0 -79.7 -31.1 -4.5 -6.9 13.7 83 83 A W H >< S+ 0 0 16 -4,-0.5 3,-1.0 1,-0.3 -1,-0.2 0.870 100.9 48.6 -55.7 -38.8 -3.6 -4.6 10.8 84 84 A S T 3< S+ 0 0 79 -4,-0.8 -1,-0.3 1,-0.3 -2,-0.2 0.758 120.2 38.0 -73.4 -25.1 0.1 -5.4 11.5 85 85 A V T < S+ 0 0 116 -3,-0.5 -1,-0.3 -4,-0.5 2,-0.2 -0.189 101.6 100.0-118.3 39.2 -0.7 -9.1 11.6 86 86 A A S < S- 0 0 51 -3,-1.0 2,-0.4 -27,-0.0 -27,-0.1 -0.711 74.9 -99.3-119.4 171.3 -3.3 -9.2 8.8 87 87 A T - 0 0 68 -2,-0.2 2,-0.6 20,-0.1 -2,-0.1 -0.776 25.8-162.7 -95.6 133.9 -3.3 -10.2 5.1 88 88 A F - 0 0 25 -2,-0.4 2,-0.9 -36,-0.1 19,-0.2 -0.851 3.5-168.0-119.2 95.2 -3.1 -7.5 2.4 89 89 A Y E -C 106 0B 64 17,-1.9 17,-2.6 -2,-0.6 2,-0.7 -0.723 11.9-151.0 -86.2 105.2 -4.2 -8.8 -1.0 90 90 A L E -C 105 0B 1 -2,-0.9 15,-0.2 -39,-0.4 2,-0.2 -0.665 20.3-174.8 -80.0 111.9 -3.1 -6.2 -3.6 91 91 A F E -C 104 0B 17 13,-2.5 13,-1.6 -2,-0.7 6,-0.2 -0.493 11.5-138.2-101.0 172.8 -5.6 -6.3 -6.5 92 92 A D - 0 0 19 4,-1.1 11,-0.1 11,-0.2 -1,-0.1 -0.395 37.6 -86.4-115.9-166.2 -5.6 -4.5 -9.8 93 93 A D S S+ 0 0 102 9,-0.2 10,-0.1 1,-0.2 -2,-0.0 0.475 127.5 49.1 -83.6 -2.7 -8.2 -2.8 -12.1 94 94 A A S S- 0 0 76 2,-0.2 -1,-0.2 4,-0.0 3,-0.1 0.600 122.4 -99.8-107.9 -19.8 -8.9 -6.2 -13.7 95 95 A G S S+ 0 0 44 1,-0.4 2,-0.2 3,-0.0 -2,-0.1 0.685 84.3 110.7 105.6 25.6 -9.4 -8.2 -10.5 96 96 A E S S- 0 0 73 2,-0.0 2,-1.6 0, 0.0 -4,-1.1 -0.751 80.8 -89.7-124.7 172.2 -6.0 -9.9 -10.3 97 97 A E S S+ 0 0 72 -2,-0.2 2,-0.3 -6,-0.2 -6,-0.2 -0.602 70.4 141.7 -84.9 81.5 -2.9 -9.7 -8.1 98 98 A N - 0 0 75 -2,-1.6 2,-0.1 -8,-0.2 -3,-0.0 -0.848 48.7-145.9-121.9 158.5 -0.9 -7.0 -9.9 99 99 A F + 0 0 74 -2,-0.3 4,-0.1 4,-0.1 -7,-0.1 -0.459 44.5 146.8-120.5 58.6 1.3 -4.1 -8.8 100 100 A S S S- 0 0 60 2,-0.3 -77,-0.2 -2,-0.1 3,-0.1 0.014 73.0 -67.6 -79.6-169.2 0.5 -1.5 -11.5 101 101 A S S S+ 0 0 78 1,-0.2 -78,-1.3 -79,-0.2 2,-0.4 0.792 130.2 28.5 -52.0 -28.8 0.4 2.3 -11.1 102 102 A R B S+b 23 0A 105 -80,-0.2 2,-0.4 -78,-0.0 -2,-0.3 -0.965 71.2 179.0-140.8 121.0 -2.6 1.7 -9.0 103 103 A M - 0 0 1 -80,-2.6 -78,-0.4 -2,-0.4 -11,-0.2 -0.980 22.2-132.3-125.6 132.4 -3.4 -1.4 -6.9 104 104 A Y E -C 91 0B 68 -13,-1.6 -13,-2.5 -2,-0.4 2,-0.7 -0.424 15.2-130.4 -79.1 155.1 -6.5 -1.9 -4.7 105 105 A C E +C 90 0B 7 -15,-0.2 -78,-0.5 -2,-0.1 2,-0.4 -0.850 31.4 176.0-111.2 97.0 -6.2 -3.2 -1.2 106 106 A S E -C 89 0B 2 -17,-2.6 -17,-1.9 -2,-0.7 -78,-0.1 -0.816 25.3-157.4-103.5 140.3 -8.6 -6.2 -0.6 107 107 A F S S+ 0 0 149 -2,-0.4 -1,-0.1 -19,-0.2 -20,-0.1 0.848 73.4 80.9 -80.7 -37.1 -8.8 -8.1 2.6 108 108 A Y S S- 0 0 94 1,-0.1 -19,-0.1 -19,-0.1 -2,-0.1 -0.304 89.7-100.5 -70.0 154.2 -10.3 -11.2 1.0 109 109 A P - 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.147 25.2-114.7 -69.8 167.6 -8.1 -13.8 -0.8 110 110 A P S S- 0 0 39 0, 0.0 -2,-0.1 0, 0.0 -19,-0.0 0.933 72.2 -71.0 -69.7 -48.4 -7.7 -14.0 -4.6 111 111 A D 0 0 159 1,-0.2 -3,-0.0 0, 0.0 0, 0.0 0.159 360.0 360.0 179.9 -34.1 -9.3 -17.4 -5.1 112 112 A E 0 0 210 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 -0.236 360.0 360.0 -51.8 360.0 -7.0 -20.0 -3.6