==== 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 3VB5 . 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) . 25863.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 403 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 143 23.3 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 . 59 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 17.3 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 4 2 3 0 1 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 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 PARALLEL BRIDGES PER LADDER . 10 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 2 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 34 0, 0.0 441,-2.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0-176.3 11.9 5.4 5.7 2 2 A G - 0 0 18 439,-0.2 2,-0.3 1,-0.1 439,-0.2 -0.061 360.0-126.1 90.8 158.3 12.4 2.2 7.7 3 3 A F + 0 0 28 437,-0.2 2,-0.3 438,-0.1 438,-0.1 -0.955 26.7 175.3-149.1 123.3 9.9 0.6 10.1 4 4 A R - 0 0 41 -2,-0.3 2,-1.3 426,-0.0 426,-0.0 -0.905 45.8-103.0-125.0 152.3 10.3 -0.4 13.7 5 5 A K - 0 0 74 -2,-0.3 2,-0.4 424,-0.1 424,-0.3 -0.688 59.4-168.0 -72.1 102.3 8.2 -1.8 16.5 6 6 A M - 0 0 21 -2,-1.3 2,-0.2 422,-0.1 422,-0.2 -0.829 16.2-159.6-107.1 132.8 7.9 1.7 18.0 7 7 A A B -A 427 0A 4 420,-2.6 420,-2.7 -2,-0.4 120,-0.1 -0.685 30.4 -98.7-104.4 161.4 6.6 2.6 21.5 8 8 A F - 0 0 13 142,-0.3 418,-0.2 -2,-0.2 2,-0.1 -0.471 52.4 -88.4 -72.4 150.4 5.3 5.9 22.7 9 9 A P - 0 0 8 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.459 40.1-151.1 -61.1 133.1 7.8 8.0 24.7 10 10 A S >> + 0 0 0 300,-0.2 4,-2.4 1,-0.2 3,-1.4 0.459 65.7 101.2 -93.1 -6.1 7.3 6.8 28.3 11 11 A G H 3> S+ 0 0 16 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.865 78.1 55.6 -46.3 -52.8 8.2 10.0 30.4 12 12 A K H 34 S+ 0 0 76 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.793 116.0 40.6 -51.7 -30.1 4.7 11.1 31.1 13 13 A V H X4 S+ 0 0 0 -3,-1.4 3,-2.2 2,-0.1 4,-0.5 0.820 105.4 63.0 -90.4 -36.1 4.0 7.7 32.6 14 14 A E H >< S+ 0 0 33 -4,-2.4 3,-1.4 1,-0.3 -2,-0.2 0.891 97.8 59.5 -55.0 -39.7 7.4 7.4 34.4 15 15 A G T 3< S+ 0 0 23 -4,-2.0 -1,-0.3 1,-0.3 82,-0.3 0.498 105.0 50.4 -68.8 -2.9 6.4 10.4 36.5 16 16 A C T < S+ 0 0 0 -3,-2.2 15,-3.3 -5,-0.1 2,-0.3 0.454 81.8 116.3-111.0 -5.4 3.4 8.5 37.8 17 17 A M E < +J 30 0B 15 -3,-1.4 2,-0.3 -4,-0.5 13,-0.2 -0.495 36.3 165.0 -79.2 127.8 5.0 5.3 38.9 18 18 A V E -J 29 0B 1 11,-2.8 11,-2.8 -2,-0.3 2,-0.4 -0.808 32.3-115.7-132.1 176.1 4.9 4.4 42.5 19 19 A Q E -JK 28 69B 31 50,-2.6 50,-2.8 -2,-0.3 2,-0.4 -0.906 22.5-165.2-116.4 138.6 5.5 1.4 44.8 20 20 A V E -JK 27 68B 0 7,-2.7 7,-2.3 -2,-0.4 2,-0.4 -0.993 6.7-177.3-130.5 127.8 2.8 -0.3 46.9 21 21 A T E -JK 26 67B 13 46,-2.1 46,-2.8 -2,-0.4 2,-0.4 -0.977 13.9-178.1-130.3 136.4 3.4 -2.7 49.8 22 22 A C E > S-JK 25 66B 8 3,-2.5 3,-2.7 -2,-0.4 2,-0.2 -0.972 71.7 -54.4-129.4 113.0 1.1 -4.7 52.1 23 23 A G T 3 S- 0 0 70 42,-0.5 20,-0.0 -2,-0.4 22,-0.0 -0.370 127.0 -11.5 53.7-115.9 3.0 -6.7 54.6 24 24 A T T 3 S+ 0 0 140 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.525 117.5 93.7 -90.8 -8.1 5.4 -8.8 52.5 25 25 A T E < +J 22 0B 41 -3,-2.7 -3,-2.5 17,-0.2 2,-0.4 -0.770 47.1 175.7 -97.6 125.7 3.9 -8.0 49.1 26 26 A T E +J 21 0B 42 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.991 10.2 147.1-127.4 131.4 5.2 -5.2 46.9 27 27 A L E -J 20 0B 5 -7,-2.3 -7,-2.7 -2,-0.4 2,-0.2 -0.806 46.5 -72.0-141.8-171.7 4.1 -4.3 43.4 28 28 A N E -J 19 0B 0 117,-2.8 2,-0.3 -2,-0.2 -9,-0.2 -0.572 38.1-168.0 -90.1 149.3 3.7 -1.2 41.2 29 29 A G E -J 18 0B 0 -11,-2.8 -11,-2.8 -2,-0.2 2,-0.5 -0.929 19.6-128.3-129.5 161.9 1.1 1.5 41.4 30 30 A L E -JL 17 37B 0 7,-2.9 7,-2.6 -2,-0.3 2,-0.7 -0.936 20.7-155.6-113.3 122.1 -0.0 4.4 39.2 31 31 A W E + L 0 36B 24 -15,-3.3 2,-0.5 -2,-0.5 5,-0.2 -0.835 18.4 169.2-107.4 107.2 -0.2 7.8 40.9 32 32 A L E > - L 0 35B 1 3,-2.6 3,-2.1 -2,-0.7 2,-0.4 -0.961 64.5 -49.0-122.2 118.3 -2.5 10.4 39.4 33 33 A D T 3 S- 0 0 79 -2,-0.5 62,-2.0 62,-0.5 64,-0.1 -0.457 125.4 -18.4 58.1-113.7 -3.3 13.6 41.3 34 34 A D T 3 S+ 0 0 65 -2,-0.4 57,-1.9 60,-0.2 2,-0.4 0.183 121.5 81.8-112.2 17.9 -4.2 12.3 44.7 35 35 A T E < -LM 32 90B 13 -3,-2.1 -3,-2.6 55,-0.2 2,-0.5 -0.960 56.7-154.8-124.9 143.1 -5.0 8.7 44.0 36 36 A V E -LM 31 89B 0 53,-2.7 53,-2.7 -2,-0.4 2,-0.4 -0.953 13.5-157.5-111.8 130.4 -2.8 5.6 43.6 37 37 A Y E +LM 30 88B 11 -7,-2.6 -7,-2.9 -2,-0.5 51,-0.2 -0.919 24.0 150.1-108.2 134.3 -4.2 2.7 41.5 38 38 A C E - M 0 87B 0 49,-1.8 49,-2.8 -2,-0.4 -9,-0.1 -0.984 51.5 -74.5-155.2 161.9 -2.9 -0.8 41.9 39 39 A P E > - M 0 86B 0 0, 0.0 3,-1.4 0, 0.0 47,-0.2 -0.347 37.3-137.1 -54.0 133.7 -3.9 -4.5 41.6 40 40 A R G > S+ 0 0 45 45,-2.0 3,-2.3 1,-0.3 46,-0.1 0.785 96.6 79.6 -67.8 -23.3 -6.1 -5.5 44.5 41 41 A H G > + 0 0 10 44,-0.4 3,-1.5 1,-0.3 -1,-0.3 0.540 66.3 89.2 -66.8 0.2 -4.1 -8.7 44.8 42 42 A V G < S+ 0 0 1 -3,-1.4 -1,-0.3 1,-0.2 -20,-0.3 0.743 86.1 55.3 -61.0 -22.4 -1.4 -6.7 46.6 43 43 A I G < S+ 0 0 13 -3,-2.3 -1,-0.2 -4,-0.1 2,-0.2 0.464 85.5 107.3 -91.4 -1.3 -3.4 -7.6 49.7 44 44 A C < - 0 0 5 -3,-1.5 2,-0.1 -4,-0.1 -22,-0.1 -0.536 60.0-136.8 -85.1 145.5 -3.4 -11.4 49.3 45 45 A T > - 0 0 75 -2,-0.2 4,-1.9 1,-0.1 -1,-0.1 -0.399 36.6 -97.8 -83.7 167.8 -1.3 -13.8 51.5 46 46 A A T 4 S+ 0 0 91 2,-0.2 4,-0.1 -2,-0.1 -1,-0.1 0.841 132.6 41.1 -49.5 -36.8 0.6 -16.7 50.1 47 47 A E T >4 S+ 0 0 159 1,-0.1 3,-2.1 2,-0.1 4,-0.3 0.970 106.2 58.7 -70.3 -77.0 -2.5 -18.5 51.3 48 48 A D G >4 S+ 0 0 39 1,-0.3 3,-0.9 2,-0.1 -2,-0.2 0.649 87.6 80.7 -18.9 -46.6 -5.2 -16.1 50.1 49 49 A M G 3< S+ 0 0 46 -4,-1.9 140,-2.9 1,-0.2 -1,-0.3 0.623 87.7 53.0 -50.9 -23.7 -4.0 -16.3 46.5 50 50 A L G < S- 0 0 112 -3,-2.1 -1,-0.2 138,-0.2 -2,-0.1 0.909 134.1 -1.4 -82.0 -41.8 -5.8 -19.6 45.7 51 51 A N S < S+ 0 0 132 -3,-0.9 2,-0.2 -4,-0.3 -1,-0.2 -0.424 86.4 171.8-144.5 59.8 -9.4 -18.8 46.8 52 52 A P - 0 0 20 0, 0.0 2,-0.7 0, 0.0 -8,-0.0 -0.516 26.7-151.9 -82.4 143.4 -9.3 -15.3 48.1 53 53 A N > - 0 0 82 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.939 10.6-167.6-109.2 107.2 -12.3 -13.2 49.0 54 54 A Y H > S+ 0 0 11 -2,-0.7 4,-2.8 2,-0.2 5,-0.2 0.781 82.9 56.5 -69.8 -31.5 -11.3 -9.7 48.5 55 55 A E H > S+ 0 0 142 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.944 113.5 44.8 -59.6 -44.1 -14.2 -7.9 50.3 56 56 A D H > S+ 0 0 72 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.851 114.7 46.5 -69.5 -38.6 -13.2 -10.0 53.3 57 57 A L H < S+ 0 0 25 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.886 112.6 51.4 -68.8 -38.0 -9.5 -9.3 52.8 58 58 A L H >< S+ 0 0 19 -4,-2.8 3,-1.8 1,-0.2 -2,-0.2 0.892 102.0 57.3 -70.8 -38.0 -10.1 -5.6 52.3 59 59 A I H 3< S+ 0 0 132 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.768 100.9 59.5 -64.3 -25.1 -12.3 -5.0 55.4 60 60 A R T 3< S+ 0 0 181 -4,-0.7 2,-0.3 -3,-0.4 -1,-0.3 0.360 94.9 87.3 -83.2 5.7 -9.5 -6.3 57.6 61 61 A K < - 0 0 67 -3,-1.8 2,-0.2 19,-0.0 19,-0.1 -0.848 61.4-151.7-114.3 145.6 -7.1 -3.5 56.3 62 62 A S > - 0 0 46 -2,-0.3 3,-1.6 1,-0.1 4,-0.5 -0.692 35.3-106.7-107.8 160.7 -6.5 0.1 57.5 63 63 A N T 3 S+ 0 0 36 1,-0.3 3,-0.3 -2,-0.2 14,-0.3 0.744 121.6 54.3 -47.6 -21.4 -5.4 3.1 55.5 64 64 A H T 3 S+ 0 0 151 1,-0.2 -1,-0.3 12,-0.1 14,-0.0 0.543 87.6 69.5-105.5 -9.7 -2.2 2.6 57.4 65 65 A S S < S+ 0 0 35 -3,-1.6 2,-0.7 -43,-0.1 -42,-0.5 0.513 85.6 90.0 -82.5 -4.7 -1.3 -1.0 56.5 66 66 A F E -K 22 0B 3 -4,-0.5 2,-0.8 -3,-0.3 11,-0.4 -0.841 65.2-162.1 -92.4 113.7 -0.7 0.3 53.0 67 67 A L E -K 21 0B 55 -46,-2.8 -46,-2.1 -2,-0.7 2,-0.5 -0.830 11.6-175.0 -96.8 103.1 2.9 1.4 52.5 68 68 A V E -KN 20 75B 0 -2,-0.8 7,-3.4 7,-0.6 2,-0.4 -0.871 3.6-173.1-105.4 130.1 2.9 3.7 49.4 69 69 A Q E -KN 19 74B 47 -50,-2.8 -50,-2.6 -2,-0.5 2,-0.8 -0.976 26.0-164.2-133.1 127.3 6.3 5.0 48.2 70 70 A A E > S- N 0 73B 29 3,-3.1 3,-2.0 -2,-0.4 2,-0.2 -0.890 80.1 -55.1 -99.8 100.1 7.5 7.4 45.6 71 71 A G T 3 S- 0 0 53 -2,-0.8 -52,-0.1 1,-0.3 50,-0.0 -0.498 123.7 -16.8 59.1-129.7 11.1 6.4 45.3 72 72 A N T 3 S+ 0 0 163 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.575 121.5 96.7 -74.8 -8.2 12.5 6.6 48.8 73 73 A V E < -N 70 0B 91 -3,-2.0 -3,-3.1 1,-0.0 2,-0.2 -0.733 67.9-136.8-102.6 122.9 9.6 8.7 50.0 74 74 A Q E -N 69 0B 127 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.3 -0.502 11.3-151.3 -75.9 136.8 6.5 7.4 51.8 75 75 A L E -N 68 0B 11 -7,-3.4 -7,-0.6 -2,-0.2 2,-0.3 -0.956 23.3-120.5-107.0 122.5 3.1 8.8 50.7 76 76 A R - 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