==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-MAR-10 3M3S . COMPND 2 MOLECULE: 3C-LIKE PROTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR J.H.SHI,J.X.SONG . 608 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25907.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 400 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 139 22.9 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 . 60 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 17.3 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 2 1 3 3 2 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 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 PARALLEL BRIDGES PER LADDER . 8 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 2 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 48 0, 0.0 446,-2.1 0, 0.0 476,-0.1 0.000 360.0 360.0 360.0 141.3 -17.1 -30.6 31.0 2 2 A G - 0 0 41 444,-0.2 2,-0.5 1,-0.1 445,-0.1 0.192 360.0-109.6 74.2 155.9 -17.4 -29.8 27.3 3 3 A F + 0 0 51 279,-0.2 2,-0.3 443,-0.1 443,-0.1 -0.906 36.6 169.6-134.2 111.4 -14.7 -27.9 25.5 4 4 A R - 0 0 34 -2,-0.5 2,-1.1 295,-0.0 441,-0.0 -0.810 40.2-119.8-112.7 150.3 -14.9 -24.3 24.2 5 5 A K - 0 0 74 -2,-0.3 2,-0.3 122,-0.1 122,-0.3 -0.815 46.5-161.3 -84.6 100.8 -12.3 -22.0 22.8 6 6 A M - 0 0 5 -2,-1.1 427,-0.2 427,-0.1 2,-0.2 -0.694 13.3-147.5 -93.5 138.6 -12.8 -19.2 25.4 7 7 A A B -A 432 0A 4 425,-2.5 425,-2.1 -2,-0.3 120,-0.1 -0.458 32.9 -98.4 -83.5 166.6 -11.7 -15.6 25.2 8 8 A F - 0 0 4 423,-0.2 309,-0.2 142,-0.2 423,-0.2 -0.552 51.8 -85.7 -77.5 152.4 -10.6 -13.6 28.2 9 9 A P - 0 0 3 0, 0.0 3,-0.3 0, 0.0 4,-0.1 -0.445 42.5-152.6 -56.7 133.5 -13.2 -11.4 29.9 10 10 A S >> + 0 0 0 1,-0.2 4,-3.3 2,-0.1 3,-1.2 0.447 64.5 103.5 -96.3 -0.3 -12.8 -8.2 27.8 11 11 A G H 3> S+ 0 0 18 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.878 78.7 51.9 -51.0 -49.2 -14.0 -5.7 30.4 12 12 A K H 34 S+ 0 0 54 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.780 117.7 40.5 -63.2 -25.2 -10.5 -4.3 31.3 13 13 A V H X> S+ 0 0 0 -3,-1.2 3,-2.5 2,-0.2 4,-0.5 0.858 105.7 61.5 -90.2 -40.1 -9.9 -3.8 27.6 14 14 A E H >< S+ 0 0 34 -4,-3.3 3,-1.4 1,-0.3 -2,-0.2 0.880 98.6 62.2 -48.7 -38.4 -13.3 -2.5 26.7 15 15 A G T 3< S+ 0 0 23 -4,-1.9 -1,-0.3 1,-0.3 82,-0.2 0.616 102.9 48.9 -66.2 -12.8 -12.5 0.3 29.1 16 16 A C T <4 S+ 0 0 0 -3,-2.5 15,-3.3 81,-0.1 2,-0.5 0.446 82.7 112.0-105.6 -3.5 -9.6 1.5 27.0 17 17 A M E << +I 30 0B 12 -3,-1.4 54,-0.3 -4,-0.5 2,-0.3 -0.629 38.2 166.2 -85.4 122.1 -11.2 1.6 23.6 18 18 A V E -I 29 0B 1 11,-2.6 11,-2.8 -2,-0.5 2,-0.5 -0.791 35.5-111.4-123.7 168.8 -11.7 5.0 21.9 19 19 A Q E -IJ 28 69B 38 50,-2.9 50,-2.7 100,-0.3 2,-0.5 -0.881 26.6-163.4-101.5 129.7 -12.5 6.4 18.5 20 20 A V E -IJ 27 68B 0 7,-3.5 7,-2.6 -2,-0.5 2,-0.4 -0.966 7.5-175.4-116.2 123.0 -9.8 8.3 16.5 21 21 A T E +IJ 26 67B 26 46,-3.1 46,-2.9 -2,-0.5 2,-0.3 -0.940 11.1 172.6-118.1 137.4 -10.7 10.5 13.6 22 22 A C E > S-IJ 25 66B 3 3,-2.6 3,-1.8 -2,-0.4 2,-0.5 -0.887 70.4 -44.2-142.0 109.6 -8.4 12.3 11.2 23 23 A G T 3 S- 0 0 61 42,-0.6 20,-0.1 -2,-0.3 44,-0.0 -0.591 124.5 -25.0 67.5-120.3 -10.0 14.0 8.2 24 24 A T T 3 S+ 0 0 135 -2,-0.5 2,-0.5 -3,-0.1 -1,-0.3 0.411 116.9 100.7-104.7 -0.2 -12.4 11.5 6.9 25 25 A T E < -I 22 0B 36 -3,-1.8 -3,-2.6 17,-0.3 2,-0.4 -0.767 48.5-178.6 -86.6 124.7 -10.6 8.4 8.3 26 26 A T E +I 21 0B 42 -2,-0.5 2,-0.2 -5,-0.2 -5,-0.2 -0.984 15.0 141.3-125.0 124.6 -12.1 7.0 11.5 27 27 A L E -I 20 0B 5 -7,-2.6 -7,-3.5 -2,-0.4 2,-0.2 -0.783 46.8 -72.0-142.6-169.4 -10.6 4.0 13.4 28 28 A N E -I 19 0B 0 117,-2.8 2,-0.3 -2,-0.2 -9,-0.2 -0.609 34.4-163.5 -96.4 147.6 -10.0 2.7 16.9 29 29 A G E -I 18 0B 0 -11,-2.8 -11,-2.6 -2,-0.2 2,-0.6 -0.912 17.9-130.9-125.9 157.6 -7.5 3.9 19.5 30 30 A L E -IK 17 37B 0 7,-2.7 7,-2.5 -2,-0.3 2,-0.7 -0.928 22.4-157.3-112.6 112.3 -6.1 2.3 22.7 31 31 A W E + K 0 36B 17 -15,-3.3 2,-0.4 -2,-0.6 5,-0.2 -0.814 20.7 163.1-103.3 112.6 -6.2 4.7 25.7 32 32 A L E > - K 0 35B 1 3,-2.4 3,-2.0 -2,-0.7 2,-0.1 -0.993 66.7 -41.2-132.2 124.9 -3.9 4.0 28.6 33 33 A D T 3 S- 0 0 69 -2,-0.4 62,-2.6 62,-0.3 64,-0.1 -0.382 124.2 -26.4 50.2-128.1 -3.1 6.7 31.2 34 34 A D T 3 S+ 0 0 56 60,-0.3 57,-2.3 -3,-0.1 2,-0.4 0.006 120.2 89.0-104.7 30.2 -2.8 9.8 29.1 35 35 A T E < -KL 32 90B 16 -3,-2.0 -3,-2.4 55,-0.2 2,-0.5 -0.990 56.2-156.9-127.0 133.6 -1.7 8.3 25.8 36 36 A V E -KL 31 89B 0 53,-3.2 53,-3.0 -2,-0.4 2,-0.5 -0.951 12.2-159.8-105.6 123.6 -3.8 7.0 22.9 37 37 A Y E +KL 30 88B 12 -7,-2.5 -7,-2.7 -2,-0.5 51,-0.2 -0.883 23.7 152.3-101.8 129.5 -2.1 4.4 20.7 38 38 A C E - L 0 87B 0 49,-2.1 49,-3.0 -2,-0.5 2,-0.3 -0.946 51.6 -74.8-147.2 170.3 -3.4 3.9 17.1 39 39 A P E > - L 0 86B 0 0, 0.0 3,-1.3 0, 0.0 47,-0.2 -0.528 38.6-134.8 -69.0 132.3 -2.3 2.8 13.7 40 40 A R G > S+ 0 0 43 45,-2.7 3,-1.7 1,-0.3 46,-0.1 0.759 96.9 77.3 -59.4 -24.5 -0.3 5.6 12.0 41 41 A H G > + 0 0 20 44,-0.3 3,-1.1 1,-0.3 -1,-0.3 0.297 65.2 92.9 -73.5 15.3 -2.2 5.1 8.7 42 42 A V G < S+ 0 0 0 -3,-1.3 -1,-0.3 1,-0.2 -17,-0.3 0.674 82.5 57.0 -75.5 -16.5 -5.1 7.0 10.3 43 43 A I G < S+ 0 0 9 -3,-1.7 -1,-0.2 -4,-0.1 2,-0.2 0.247 98.6 91.3 -92.1 11.1 -3.5 10.1 8.7 44 44 A C < + 0 0 6 -3,-1.1 2,-0.3 8,-0.0 -22,-0.1 -0.686 47.2 179.1-111.8 159.6 -3.7 8.4 5.3 45 45 A T > - 0 0 78 -2,-0.2 3,-2.8 1,-0.1 5,-0.2 -0.943 52.5 -45.6-157.6 138.9 -6.2 8.2 2.3 46 46 A A G >> S+ 0 0 52 1,-0.3 3,-1.9 -2,-0.3 4,-0.8 -0.110 130.6 15.7 46.3-123.3 -6.2 6.5 -1.1 47 47 A E G 34 S+ 0 0 142 1,-0.3 -1,-0.3 2,-0.2 142,-0.1 0.633 115.8 74.8 -58.9 -14.4 -2.9 6.9 -3.0 48 48 A D G <4 S+ 0 0 49 -3,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.968 96.9 47.9 -56.4 -49.3 -1.4 7.9 0.4 49 49 A M T <4 S+ 0 0 31 -3,-1.9 140,-3.4 1,-0.2 2,-1.9 0.787 93.7 84.5 -61.3 -28.1 -1.7 4.2 1.1 50 50 A L S < S- 0 0 96 -4,-0.8 -1,-0.2 1,-0.2 140,-0.1 -0.596 130.3 -38.3 -72.1 83.5 -0.0 3.8 -2.3 51 51 A N S S- 0 0 113 -2,-1.9 -1,-0.2 138,-0.2 2,-0.2 0.989 85.8-157.4 56.8 79.2 3.5 4.2 -0.9 52 52 A P - 0 0 18 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.528 19.0-136.3 -88.5 149.6 3.0 6.9 1.8 53 53 A N > - 0 0 95 -2,-0.2 4,-2.9 1,-0.2 5,-0.2 -0.860 25.9-179.2-101.6 96.3 5.5 9.3 3.3 54 54 A Y H > S+ 0 0 9 -2,-0.8 4,-2.8 1,-0.2 5,-0.3 0.942 76.3 52.6 -67.2 -52.1 4.6 9.1 7.0 55 55 A E H > S+ 0 0 125 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.896 118.0 42.7 -43.5 -42.4 7.2 11.5 8.5 56 56 A D H > S+ 0 0 53 2,-0.2 4,-1.0 1,-0.2 -2,-0.2 0.901 111.9 48.5 -80.1 -46.8 6.0 14.0 5.9 57 57 A L H < S+ 0 0 27 -4,-2.9 3,-0.5 1,-0.2 4,-0.2 0.874 111.4 53.1 -62.0 -38.0 2.2 13.5 6.1 58 58 A L H >< S+ 0 0 19 -4,-2.8 3,-1.6 1,-0.2 -1,-0.2 0.849 99.5 63.7 -63.9 -34.6 2.4 13.7 9.9 59 59 A I H 3< S+ 0 0 132 -4,-1.0 -1,-0.2 -5,-0.3 -2,-0.2 0.822 99.5 51.7 -64.3 -31.6 4.3 17.0 9.7 60 60 A R T 3< S+ 0 0 166 -4,-1.0 2,-0.4 -3,-0.5 -1,-0.3 0.479 99.3 84.3 -83.7 -2.0 1.3 18.7 8.0 61 61 A K < - 0 0 61 -3,-1.6 2,-0.2 -4,-0.2 -18,-0.0 -0.793 60.7-168.0-100.4 142.7 -0.9 17.4 10.9 62 62 A S > - 0 0 39 -2,-0.4 3,-2.3 1,-0.0 4,-0.4 -0.711 42.7 -88.7-117.2 175.8 -1.3 19.2 14.2 63 63 A N G > S+ 0 0 49 1,-0.3 3,-1.8 -2,-0.2 14,-0.2 0.907 126.5 55.5 -49.7 -48.5 -2.8 18.2 17.5 64 64 A H G 3 S+ 0 0 169 1,-0.3 -1,-0.3 12,-0.1 14,-0.0 0.446 89.4 79.9 -71.6 4.6 -6.2 19.4 16.5 65 65 A S G < S+ 0 0 36 -3,-2.3 2,-0.7 1,-0.1 -42,-0.6 0.789 85.8 66.8 -74.2 -28.9 -6.0 17.2 13.4 66 66 A F E < -J 22 0B 8 -3,-1.8 2,-0.5 -4,-0.4 11,-0.3 -0.845 68.5-159.2-103.2 114.3 -7.0 14.2 15.5 67 67 A L E -J 21 0B 63 -46,-2.9 -46,-3.1 -2,-0.7 2,-0.5 -0.794 13.6-167.4 -84.8 125.5 -10.4 13.9 17.0 68 68 A V E -JM 20 75B 0 7,-0.6 7,-2.7 -2,-0.5 2,-0.4 -0.971 4.5-173.5-118.8 128.5 -10.4 11.5 19.9 69 69 A Q E -JM 19 74B 50 -50,-2.7 -50,-2.9 -2,-0.5 2,-0.6 -0.967 16.6-175.2-130.8 122.1 -13.6 10.2 21.5 70 70 A A E > S- M 0 73B 17 3,-2.6 3,-1.5 -2,-0.4 2,-0.4 -0.938 77.3 -52.8-110.2 107.8 -14.2 8.1 24.6 71 71 A G T 3 S- 0 0 66 -2,-0.6 -52,-0.1 -54,-0.3 50,-0.0 -0.506 120.7 -28.4 56.4-116.5 -18.0 7.4 24.6 72 72 A N T 3 S+ 0 0 160 -2,-0.4 -1,-0.3 -3,-0.1 2,-0.2 0.688 116.3 104.8 -98.5 -23.9 -19.3 10.9 24.4 73 73 A V E < -M 70 0B 93 -3,-1.5 -3,-2.6 -4,-0.1 2,-0.5 -0.381 65.0-142.6 -60.9 123.5 -16.3 12.6 26.0 74 74 A Q E -M 69 0B 131 -5,-0.2 2,-0.6 -2,-0.2 -5,-0.2 -0.797 14.5-145.4 -84.8 127.3 -14.1 14.4 23.6 75 75 A L E -M 68 0B 7 -7,-2.7 -7,-0.6 -2,-0.5 2,-0.5 -0.852 12.1-129.9 -97.8 123.2 -10.5 14.0 24.6 76 76 A R - 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0 0 32 -2,-0.3 2,-0.4 1,-0.0 -83,-0.1 -0.599 41.1-138.5 -78.2 128.1 -21.9 -27.7 8.5 595 288 B E + 0 0 38 -2,-0.4 -81,-0.3 -84,-0.2 -80,-0.1 -0.693 26.0 173.5 -89.5 135.5 -22.2 -25.1 11.3 596 289 B D + 0 0 18 -2,-0.4 -86,-0.2 1,-0.1 -85,-0.2 0.185 58.6 88.5-123.4 18.0 -25.5 -24.4 13.1 597 290 B E S S+ 0 0 10 -87,-0.1 2,-0.4 -86,-0.1 -1,-0.1 0.074 70.7 81.5-106.8 26.7 -24.5 -22.1 15.8 598 291 B F - 0 0 13 -3,-0.1 -84,-0.2 -180,-0.1 -85,-0.2 -0.971 67.5-151.9-127.9 114.5 -24.9 -18.8 13.9 599 292 B T > - 0 0 13 -2,-0.4 4,-1.9 1,-0.1 5,-0.1 -0.277 33.5-104.4 -70.8 167.2 -28.3 -17.4 13.6 600 293 B P H > S+ 0 0 13 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.898 125.6 53.2 -56.5 -40.8 -29.3 -15.3 10.6 601 294 B F H > S+ 0 0 130 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.879 105.3 53.5 -63.3 -39.3 -29.0 -12.2 12.9 602 295 B D H > S+ 0 0 6 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.918 109.5 48.5 -58.8 -45.4 -25.5 -13.3 13.9 603 296 B V H X S+ 0 0 0 -4,-1.9 4,-3.4 1,-0.2 -2,-0.2 0.963 111.5 48.0 -60.4 -54.5 -24.4 -13.4 10.3 604 297 B V H < S+ 0 0 78 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.834 114.0 49.5 -54.7 -34.8 -25.9 -10.0 9.4 605 298 B R H < S+ 0 0 65 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.870 121.9 30.8 -74.0 -37.4 -24.2 -8.6 12.5 606 299 B Q H < S+ 0 0 13 -4,-2.2 -2,-0.2 -3,-0.2 -3,-0.2 0.899 107.9 71.8 -88.5 -45.8 -20.7 -10.1 11.8 607 300 B C S < S- 0 0 17 -4,-3.4 -466,-0.1 -5,-0.2 -297,-0.1 -0.212 91.5 -78.1 -83.3 163.1 -20.5 -10.2 8.0 608 301 B S 0 0 67 1,-0.1 -1,-0.2 -91,-0.1 -2,-0.1 -0.139 360.0 360.0 -52.5 146.0 -20.1 -7.5 5.4 609 302 B G 0 0 95 -4,-0.1 -1,-0.1 -89,-0.0 -2,-0.1 0.759 360.0 360.0 -95.3 360.0 -23.2 -5.5 4.4