==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 31-DEC-11 3VB4 . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR C.P.CHUCK,K.B.WONG . 613 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25723.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 417 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 147 24.0 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 . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 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 . 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 . 67 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 16.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.1 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 2 0 3 3 4 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 12 0 7 3 2 6 0 2 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 2 0 0 0 2 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 49 0, 0.0 441,-1.8 0, 0.0 213,-0.1 0.000 360.0 360.0 360.0 166.8 12.6 5.2 5.7 2 2 A G - 0 0 20 439,-0.2 2,-0.4 1,-0.1 439,-0.1 0.035 360.0-122.2 92.7 155.6 12.8 2.0 7.8 3 3 A F + 0 0 31 437,-0.2 2,-0.3 438,-0.1 -1,-0.1 -0.947 29.3 176.1-142.6 119.9 10.3 0.3 10.0 4 4 A R - 0 0 33 -2,-0.4 2,-1.5 437,-0.0 426,-0.0 -0.915 42.9-110.6-126.2 145.1 10.6 -0.4 13.7 5 5 A K - 0 0 75 -2,-0.3 2,-0.4 424,-0.1 424,-0.3 -0.613 56.4-168.8 -70.5 93.5 8.5 -1.8 16.5 6 6 A M - 0 0 31 -2,-1.5 2,-0.2 422,-0.1 422,-0.2 -0.714 17.6-157.7-101.4 134.3 8.2 1.6 18.1 7 7 A A B -A 427 0A 4 420,-2.8 420,-2.6 -2,-0.4 120,-0.1 -0.681 31.4 -98.8-100.2 161.6 6.9 2.5 21.6 8 8 A F - 0 0 16 142,-0.3 418,-0.2 -2,-0.2 2,-0.1 -0.456 53.1 -87.7 -70.1 148.9 5.6 5.9 22.7 9 9 A P - 0 0 8 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.442 41.2-151.8 -60.0 134.1 8.0 8.0 24.7 10 10 A S >> + 0 0 0 1,-0.2 4,-2.2 2,-0.1 3,-1.3 0.484 65.2 100.6 -94.8 -4.8 7.6 6.9 28.3 11 11 A G H 3> S+ 0 0 16 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.864 78.5 55.2 -48.3 -49.9 8.5 10.0 30.3 12 12 A K H 34 S+ 0 0 82 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.802 115.1 41.6 -58.8 -27.1 5.0 11.2 31.0 13 13 A V H X4 S+ 0 0 0 -3,-1.3 3,-2.0 1,-0.1 4,-0.5 0.801 105.0 63.7 -88.6 -34.7 4.3 7.8 32.6 14 14 A E H >< S+ 0 0 33 -4,-2.2 3,-1.1 1,-0.3 -2,-0.2 0.849 96.5 59.3 -55.7 -39.4 7.6 7.4 34.4 15 15 A G T 3< S+ 0 0 21 -4,-1.7 -1,-0.3 1,-0.2 82,-0.3 0.413 104.3 52.2 -73.0 2.8 6.7 10.4 36.5 16 16 A C T < S+ 0 0 0 -3,-2.0 15,-3.6 81,-0.1 2,-0.3 0.451 83.0 110.1-113.6 -7.4 3.6 8.6 37.8 17 17 A M E < +K 30 0B 14 -3,-1.1 2,-0.3 -4,-0.5 13,-0.2 -0.533 38.5 161.4 -79.5 133.4 5.3 5.4 38.9 18 18 A V E -K 29 0B 2 11,-2.4 11,-2.7 -2,-0.3 2,-0.4 -0.863 36.3-107.4-139.7 176.9 5.5 4.6 42.6 19 19 A Q E -KL 28 69B 34 50,-2.6 50,-2.3 -2,-0.3 2,-0.5 -0.892 24.1-166.1-111.6 132.8 6.0 1.6 44.9 20 20 A V E -KL 27 68B 0 7,-2.9 7,-2.5 -2,-0.4 2,-0.4 -0.985 8.8-174.1-121.9 122.5 3.2 0.0 47.0 21 21 A T E -KL 26 67B 19 46,-2.5 46,-2.7 -2,-0.5 2,-0.4 -0.946 13.5-178.5-119.2 135.8 4.1 -2.4 49.8 22 22 A C E > -KL 25 66B 6 3,-2.9 3,-3.4 -2,-0.4 44,-0.1 -0.978 68.8 -55.7-128.3 120.0 1.9 -4.5 52.0 23 23 A G T 3 S- 0 0 70 42,-0.5 20,-0.0 -2,-0.4 22,-0.0 -0.295 125.9 -13.4 45.9-113.2 3.7 -6.5 54.6 24 24 A T T 3 S+ 0 0 136 -2,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.324 118.5 95.4 -99.3 6.9 6.2 -8.5 52.5 25 25 A T E < -K 22 0B 29 -3,-3.4 -3,-2.9 17,-0.2 2,-0.4 -0.876 48.5-178.6-105.6 123.4 4.5 -7.8 49.2 26 26 A T E +K 21 0B 40 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.976 10.0 156.1-121.8 134.8 5.7 -5.0 46.9 27 27 A L E -K 20 0B 11 -7,-2.5 -7,-2.9 -2,-0.4 2,-0.2 -0.850 42.4 -89.5-137.4 176.6 4.3 -4.0 43.5 28 28 A N E -K 19 0B 0 117,-2.9 2,-0.3 -2,-0.3 -9,-0.2 -0.612 37.1-164.5 -87.9 150.8 4.2 -0.9 41.3 29 29 A G E -K 18 0B 0 -11,-2.7 -11,-2.4 -2,-0.2 2,-0.5 -0.933 19.0-125.3-128.9 161.3 1.4 1.7 41.5 30 30 A L E -KM 17 37B 0 7,-3.3 7,-2.9 -2,-0.3 2,-0.7 -0.931 22.1-157.7-107.6 120.6 0.3 4.5 39.3 31 31 A W E + M 0 36B 22 -15,-3.6 2,-0.5 -2,-0.5 5,-0.2 -0.837 19.7 164.7-107.5 103.0 0.1 7.9 41.0 32 32 A L E > - M 0 35B 0 3,-2.2 3,-2.3 -2,-0.7 2,-0.3 -0.976 66.2 -42.2-120.1 125.9 -2.2 10.5 39.4 33 33 A D T 3 S- 0 0 74 -2,-0.5 62,-2.0 62,-0.4 64,-0.1 -0.447 125.2 -25.1 55.6-116.7 -3.2 13.6 41.3 34 34 A D T 3 S+ 0 0 57 -2,-0.3 57,-2.7 60,-0.2 2,-0.4 0.238 121.1 87.5-112.3 13.6 -3.9 12.3 44.8 35 35 A T E < -MN 32 90B 19 -3,-2.3 -3,-2.2 55,-0.2 2,-0.5 -0.894 55.6-158.7-113.7 142.3 -4.7 8.7 44.0 36 36 A V E -MN 31 89B 0 53,-2.4 53,-2.5 -2,-0.4 2,-0.4 -0.988 11.9-159.7-117.3 121.0 -2.4 5.7 43.6 37 37 A Y E +MN 30 88B 12 -7,-2.9 -7,-3.3 -2,-0.5 51,-0.2 -0.840 23.3 151.4 -98.6 134.7 -3.8 2.8 41.6 38 38 A C E - N 0 87B 0 49,-2.0 49,-3.2 -2,-0.4 2,-0.1 -0.966 51.9 -75.8-152.1 166.4 -2.4 -0.6 42.0 39 39 A P E > - N 0 86B 0 0, 0.0 3,-1.5 0, 0.0 47,-0.3 -0.459 37.4-133.1 -67.3 138.7 -3.4 -4.3 41.6 40 40 A R G > S+ 0 0 42 45,-2.7 3,-2.3 1,-0.3 46,-0.1 0.786 97.2 79.1 -63.3 -25.9 -5.6 -5.4 44.6 41 41 A H G > + 0 0 3 44,-0.4 3,-1.3 1,-0.3 -1,-0.3 0.484 67.1 90.2 -67.6 4.9 -3.6 -8.6 45.0 42 42 A V G < S+ 0 0 0 -3,-1.5 -1,-0.3 1,-0.2 -20,-0.2 0.762 82.5 58.3 -64.9 -22.3 -0.9 -6.5 46.7 43 43 A I G < S+ 0 0 8 -3,-2.3 2,-0.3 -4,-0.1 -1,-0.2 0.301 89.1 99.4 -92.3 10.1 -2.8 -7.3 49.9 44 44 A C < - 0 0 1 -3,-1.3 2,-0.2 -4,-0.1 -22,-0.1 -0.728 54.8-155.0-100.2 147.1 -2.4 -11.1 49.6 45 45 A T - 0 0 48 -2,-0.3 4,-0.4 1,-0.0 -2,-0.0 -0.467 41.8 -89.3-101.9-177.8 0.0 -13.5 51.2 46 46 A A S > S+ 0 0 83 1,-0.2 3,-1.1 2,-0.2 4,-0.3 0.939 130.1 43.9 -55.2 -50.0 1.3 -16.9 50.1 47 47 A E G > S+ 0 0 156 1,-0.2 3,-0.6 2,-0.1 4,-0.4 0.829 109.5 57.7 -63.3 -34.7 -1.6 -18.6 51.8 48 48 A D G 3 S+ 0 0 47 1,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.439 90.3 76.7 -79.4 0.7 -4.2 -16.1 50.6 49 49 A M G < S+ 0 0 26 -3,-1.1 140,-2.6 -4,-0.4 -1,-0.2 0.720 77.7 62.4 -96.2 -23.4 -3.4 -16.6 46.9 50 50 A L S < S- 0 0 118 -3,-0.6 -1,-0.2 -4,-0.3 -2,-0.1 0.927 133.1 -4.4 -64.3 -43.0 -5.1 -19.9 45.9 51 51 A N S S- 0 0 119 -4,-0.4 -1,-0.2 137,-0.1 -2,-0.2 -0.461 83.1-179.4-152.2 72.0 -8.5 -18.5 46.7 52 52 A P - 0 0 16 0, 0.0 2,-0.6 0, 0.0 3,-0.1 -0.397 22.3-148.7 -77.3 149.5 -8.4 -15.0 48.2 53 53 A N > - 0 0 78 1,-0.1 4,-2.7 -2,-0.1 5,-0.2 -0.955 11.4-167.3-110.7 107.9 -11.4 -13.1 49.3 54 54 A Y H > S+ 0 0 11 -2,-0.6 4,-2.5 1,-0.2 5,-0.2 0.778 85.0 57.8 -68.4 -27.4 -10.4 -9.5 48.7 55 55 A E H > S+ 0 0 142 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.940 111.2 42.9 -65.3 -45.5 -13.3 -8.2 50.7 56 56 A D H > S+ 0 0 80 1,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.955 117.5 45.8 -60.2 -52.2 -12.2 -10.1 53.7 57 57 A L H < S+ 0 0 14 -4,-2.7 3,-0.2 1,-0.2 -2,-0.2 0.868 113.4 49.7 -63.4 -36.3 -8.5 -9.2 53.2 58 58 A L H >< S+ 0 0 20 -4,-2.5 3,-1.7 1,-0.2 -1,-0.2 0.871 104.0 56.3 -73.8 -37.0 -9.3 -5.6 52.5 59 59 A I H 3< S+ 0 0 137 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.791 100.7 61.7 -66.3 -23.0 -11.4 -5.0 55.6 60 60 A R T 3< S+ 0 0 169 -4,-1.1 2,-0.3 -3,-0.2 -1,-0.3 0.316 95.6 80.2 -86.3 10.5 -8.5 -6.3 57.7 61 61 A K < - 0 0 70 -3,-1.7 2,-0.3 3,-0.0 -18,-0.0 -0.864 59.4-161.6-117.8 150.9 -6.3 -3.4 56.5 62 62 A S > - 0 0 54 -2,-0.3 3,-1.5 1,-0.1 4,-0.4 -0.771 41.4 -98.1-115.7 170.9 -6.1 0.2 57.5 63 63 A N G > S+ 0 0 43 -2,-0.3 3,-1.5 1,-0.3 14,-0.2 0.888 122.0 61.3 -47.9 -42.1 -4.5 3.2 55.7 64 64 A H G 3 S+ 0 0 179 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.672 90.9 66.2 -65.3 -21.2 -1.4 2.7 57.9 65 65 A S G < S+ 0 0 41 -3,-1.5 2,-0.7 -43,-0.1 -42,-0.5 0.614 84.7 84.2 -80.3 -9.6 -0.8 -0.8 56.5 66 66 A F E < -L 22 0B 4 -3,-1.5 2,-0.9 -4,-0.4 11,-0.3 -0.828 63.7-159.5 -97.1 114.9 0.0 0.5 53.0 67 67 A L E -L 21 0B 63 -46,-2.7 -46,-2.5 -2,-0.7 2,-0.5 -0.816 14.5-178.0 -91.8 104.7 3.6 1.7 52.4 68 68 A V E -LO 20 75B 0 -2,-0.9 7,-3.5 7,-0.6 2,-0.4 -0.903 1.1-177.4-104.0 127.6 3.6 4.0 49.4 69 69 A Q E -LO 19 74B 42 -50,-2.3 -50,-2.6 -2,-0.5 2,-0.8 -0.986 22.7-161.3-129.1 126.3 6.9 5.4 48.2 70 70 A A E > S- O 0 73B 27 3,-2.8 3,-1.8 -2,-0.4 2,-0.2 -0.914 82.6 -44.3 -95.5 106.3 7.7 7.8 45.4 71 71 A G T 3 S- 0 0 55 -2,-0.8 -52,-0.1 1,-0.3 50,-0.0 -0.521 125.4 -24.7 61.9-136.5 11.4 7.1 45.0 72 72 A N T 3 S+ 0 0 163 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.530 120.5 98.7 -81.2 -3.6 12.8 7.0 48.5 73 73 A V E < -O 70 0B 97 -3,-1.8 -3,-2.8 1,-0.0 2,-0.3 -0.726 68.5-134.3-100.4 128.1 10.0 9.2 49.9 74 74 A Q E -O 69 0B 131 -2,-0.5 2,-0.5 -5,-0.3 -5,-0.3 -0.567 12.6-148.9 -80.4 131.9 7.0 7.8 51.7 75 75 A L E -O 68 0B 13 -7,-3.5 -7,-0.6 -2,-0.3 2,-0.5 -0.884 21.2-120.7-101.3 127.0 3.5 9.1 50.8 76 76 A R - 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