==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-JUN-11 3SNC . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR L.ZHU,R.HILGENFELD . 311 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14712.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 196 63.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 22.5 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 . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 0.3 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 . 28 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 17.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 1 0 2 2 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 0 PARALLEL BRIDGES PER LADDER . 5 1 3 1 1 3 0 1 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 0 1 1 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 S 0 0 161 0, 0.0 2,-0.1 0, 0.0 213,-0.0 0.000 360.0 360.0 360.0-168.6 -16.1 47.2 -2.0 2 2 A G - 0 0 48 1,-0.1 2,-0.4 0, 0.0 280,-0.0 0.018 360.0-138.9 99.3 148.9 -12.5 48.0 -1.0 3 3 A F + 0 0 29 279,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.938 29.9 160.7-143.0 118.6 -9.4 48.0 -3.1 4 4 A R - 0 0 198 -2,-0.4 2,-0.5 0, 0.0 295,-0.0 -0.955 50.5 -94.0-133.3 152.5 -6.1 46.6 -1.8 5 5 A K - 0 0 97 -2,-0.3 2,-0.5 122,-0.1 122,-0.1 -0.576 52.9-163.6 -54.8 114.7 -2.8 45.4 -3.3 6 6 A M - 0 0 83 -2,-0.5 2,-0.3 120,-0.1 120,-0.1 -0.915 11.7-160.1-117.3 127.5 -3.6 41.7 -3.6 7 7 A A - 0 0 27 -2,-0.5 120,-0.1 118,-0.2 3,-0.1 -0.673 31.1-101.1 -95.1 160.1 -1.1 38.9 -4.1 8 8 A F - 0 0 18 142,-0.3 -1,-0.1 -2,-0.3 142,-0.1 -0.452 49.3 -89.5 -70.3 149.1 -1.9 35.5 -5.4 9 9 A P - 0 0 103 0, 0.0 4,-0.1 0, 0.0 3,-0.1 -0.301 38.4-148.9 -63.6 148.8 -2.2 32.8 -2.9 10 10 A S > + 0 0 18 1,-0.1 4,-2.6 2,-0.1 3,-0.2 0.265 63.6 103.6-112.7 11.9 1.2 31.3 -2.5 11 11 A G H > S+ 0 0 45 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.961 80.2 52.3 -61.9 -56.9 0.6 27.5 -1.7 12 12 A K H 4 S+ 0 0 102 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.789 115.8 43.6 -50.9 -34.5 1.4 26.1 -5.1 13 13 A V H >4 S+ 0 0 0 -3,-0.2 3,-2.7 -4,-0.1 4,-0.3 0.896 102.2 63.3 -80.8 -43.2 4.7 28.0 -5.0 14 14 A E H >< S+ 0 0 90 -4,-2.6 3,-1.6 1,-0.3 -2,-0.2 0.860 95.7 64.4 -45.4 -41.7 5.7 27.2 -1.3 15 15 A G T 3< S+ 0 0 19 -4,-1.8 -1,-0.3 1,-0.2 82,-0.3 0.472 101.9 50.4 -61.6 -3.4 5.8 23.5 -2.3 16 16 A C T < S+ 0 0 0 -3,-2.7 15,-2.7 81,-0.0 2,-0.4 0.344 81.2 110.1-119.3 6.1 8.7 24.3 -4.7 17 17 A M E < +A 30 0A 16 -3,-1.6 2,-0.3 -4,-0.3 13,-0.2 -0.676 38.8 164.7 -85.8 139.4 11.0 26.2 -2.4 18 18 A V E -A 29 0A 2 11,-1.7 11,-2.9 -2,-0.4 102,-0.3 -0.914 36.4-112.6-143.0 163.0 14.2 24.5 -1.4 19 19 A Q E -AB 28 69A 40 50,-2.5 50,-1.4 -2,-0.3 2,-0.4 -0.746 27.3-163.9 -97.3 141.2 17.5 25.6 0.2 20 20 A V E -A 27 0A 0 7,-2.1 7,-2.3 -2,-0.3 2,-0.4 -0.997 8.2-177.8-134.6 129.3 20.7 25.5 -2.0 21 21 A T E +A 26 0A 23 -2,-0.4 46,-2.4 46,-0.3 2,-0.4 -0.986 13.1 174.6-132.2 137.8 24.2 25.6 -0.5 22 22 A C E > S-AC 25 66A 4 3,-2.0 3,-1.8 -2,-0.4 22,-0.3 -0.950 70.2 -47.5-144.3 114.2 27.6 25.6 -2.0 23 23 A G T 3 S- 0 0 72 42,-0.5 20,-0.1 -2,-0.4 44,-0.0 -0.406 123.7 -16.5 57.1-117.6 30.5 26.1 0.3 24 24 A T T 3 S+ 0 0 123 -2,-0.3 2,-0.4 20,-0.1 -1,-0.2 0.427 116.4 89.0-103.9 -6.6 29.7 29.0 2.6 25 25 A T E < -A 22 0A 36 -3,-1.8 -3,-2.0 17,-0.3 2,-0.4 -0.815 51.2-174.6 -96.6 133.9 26.8 30.7 0.6 26 26 A T E +A 21 0A 52 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.996 13.7 152.3-127.7 137.6 23.2 29.7 1.1 27 27 A L E -A 20 0A 2 -7,-2.3 -7,-2.1 -2,-0.4 119,-0.2 -0.965 44.3 -88.9-154.2 162.0 20.2 30.9 -1.0 28 28 A N E -A 19 0A 0 117,-2.2 2,-0.3 115,-0.4 -9,-0.2 -0.484 38.6-168.2 -77.4 147.1 16.7 29.7 -2.0 29 29 A G E -A 18 0A 0 -11,-2.9 -11,-1.7 -2,-0.2 2,-0.5 -0.850 21.4-115.1-132.4 168.6 16.1 27.6 -5.2 30 30 A L E -AD 17 37A 0 7,-2.9 7,-2.8 -2,-0.3 2,-0.8 -0.918 21.8-157.6-116.9 120.7 13.1 26.5 -7.2 31 31 A W E + D 0 36A 21 -15,-2.7 2,-0.4 -2,-0.5 5,-0.2 -0.805 20.9 161.5-109.3 96.6 12.2 22.8 -7.5 32 32 A L E > - D 0 35A 0 3,-1.0 3,-2.6 -2,-0.8 -2,-0.0 -0.925 67.0 -37.4-112.4 140.1 10.1 21.8 -10.4 33 33 A D T 3 S- 0 0 72 -2,-0.4 62,-2.3 62,-0.3 64,-0.1 -0.251 125.4 -29.1 41.6-121.1 9.9 18.1 -11.6 34 34 A D T 3 S+ 0 0 60 60,-0.2 57,-1.9 61,-0.1 2,-0.3 -0.214 121.9 91.0-114.8 35.7 13.5 16.8 -11.1 35 35 A T E < -DE 32 90A 7 -3,-2.6 -3,-1.0 55,-0.2 2,-0.4 -0.927 54.2-161.2-129.8 151.4 15.2 20.2 -11.6 36 36 A V E -DE 31 89A 0 53,-1.0 53,-1.9 -2,-0.3 2,-0.3 -0.958 9.9-161.1-139.1 117.5 16.2 23.0 -9.1 37 37 A Y E +DE 30 88A 8 -7,-2.8 -7,-2.9 -2,-0.4 51,-0.2 -0.750 21.1 149.9-101.7 145.7 16.9 26.5 -10.3 38 38 A C E - E 0 87A 0 49,-1.3 49,-2.2 -2,-0.3 -9,-0.1 -0.979 53.3 -66.7-160.5 168.4 18.8 29.1 -8.4 39 39 A P E > - E 0 86A 0 0, 0.0 3,-1.4 0, 0.0 47,-0.2 -0.457 38.7-135.3 -63.1 136.5 21.1 32.1 -8.9 40 40 A R G > S+ 0 0 46 45,-2.3 3,-1.6 1,-0.3 46,-0.1 0.770 97.5 77.8 -57.1 -25.7 24.4 31.0 -10.5 41 41 A H G 3 + 0 0 14 44,-0.4 -1,-0.3 1,-0.3 3,-0.1 0.421 63.4 93.4 -72.9 11.7 26.1 33.3 -8.0 42 42 A V G < S+ 0 0 0 -3,-1.4 2,-1.0 1,-0.2 -17,-0.3 0.785 79.5 62.5 -70.0 -24.3 25.6 30.7 -5.3 43 43 A I S < S+ 0 0 2 -3,-1.6 2,-0.3 -4,-0.1 -1,-0.2 -0.758 91.7 82.6-101.7 85.0 29.1 29.5 -6.2 44 44 A C + 0 0 15 -2,-1.0 2,-0.2 -22,-0.3 -20,-0.1 -0.945 38.4 142.6-176.5 149.2 31.1 32.6 -5.4 45 45 A T > + 0 0 71 -2,-0.3 4,-1.1 -21,-0.0 -2,-0.0 -0.605 48.6 40.1-161.6-127.9 32.8 34.4 -2.6 46 46 A A T >4 S- 0 0 73 1,-0.3 3,-0.6 2,-0.2 4,-0.2 0.499 131.7 -28.4 -1.8-121.4 35.8 36.5 -1.7 47 47 A E G >> S+ 0 0 152 1,-0.2 3,-1.5 2,-0.2 4,-1.2 0.541 117.0 106.3 -81.8 -10.8 36.6 38.9 -4.5 48 48 A D G 34 S+ 0 0 60 1,-0.3 -2,-0.2 2,-0.2 -1,-0.2 0.698 77.8 55.7 -40.2 -18.2 35.0 36.1 -6.5 49 49 A M G << S+ 0 0 21 -4,-1.1 140,-0.4 -3,-0.6 -1,-0.3 0.858 100.4 51.5 -88.9 -37.9 32.3 38.7 -6.6 50 50 A L T <4 S+ 0 0 98 -3,-1.5 139,-0.8 1,-0.2 -2,-0.2 0.973 130.8 9.5 -64.0 -50.6 34.0 41.7 -8.1 51 51 A N S < S+ 0 0 136 -4,-1.2 -1,-0.2 137,-0.1 -2,-0.1 -0.061 88.7 161.7-121.9 37.1 35.6 40.0 -11.2 52 52 A P - 0 0 23 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 0.163 27.3-160.5 -63.5 174.0 34.0 36.5 -11.4 53 53 A N > - 0 0 93 -5,-0.1 4,-3.3 1,-0.1 5,-0.2 -0.838 2.1-168.6-153.2 109.2 33.9 34.1 -14.3 54 54 A Y H > S+ 0 0 9 -2,-0.3 4,-2.3 2,-0.2 5,-0.2 0.815 85.0 59.2 -80.7 -31.0 31.2 31.5 -13.9 55 55 A E H > S+ 0 0 161 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.925 117.8 37.1 -58.8 -39.7 32.3 29.2 -16.8 56 56 A D H > S+ 0 0 77 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.945 117.5 48.1 -77.2 -49.7 35.6 29.0 -14.9 57 57 A L H < S+ 0 0 34 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.756 113.1 50.8 -63.2 -23.4 34.2 29.0 -11.4 58 58 A L H >< S+ 0 0 22 -4,-2.3 3,-1.1 1,-0.2 -1,-0.2 0.816 98.8 60.7 -86.9 -33.5 31.7 26.3 -12.3 59 59 A I H 3< S+ 0 0 143 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.770 96.9 64.2 -65.8 -22.0 34.0 23.8 -14.0 60 60 A R T 3< S+ 0 0 196 -4,-0.9 2,-0.3 2,-0.0 -1,-0.3 -0.012 97.6 77.2 -88.5 29.8 35.8 23.5 -10.6 61 61 A K < - 0 0 58 -3,-1.1 2,-0.3 -18,-0.0 -3,-0.0 -0.988 60.6-160.5-138.9 147.3 32.7 22.1 -9.1 62 62 A S > - 0 0 40 -2,-0.3 3,-3.4 17,-0.0 4,-0.5 -0.840 42.0 -91.6-120.6 164.8 30.9 18.7 -9.1 63 63 A N G > S+ 0 0 43 1,-0.3 3,-1.1 -2,-0.3 14,-0.4 0.763 124.1 54.6 -37.8 -38.2 27.3 17.5 -8.4 64 64 A H G 3 S+ 0 0 166 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.418 87.0 78.2 -91.5 7.7 28.2 16.9 -4.7 65 65 A S G < S+ 0 0 37 -3,-3.4 2,-0.6 1,-0.1 -42,-0.5 0.715 87.1 73.7 -75.5 -19.6 29.4 20.4 -4.3 66 66 A F B < -C 22 0A 6 -3,-1.1 2,-1.0 -4,-0.5 11,-0.5 -0.842 62.6-169.0-101.6 116.6 25.6 21.3 -4.1 67 67 A L - 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