==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-NOV-11 3UR9 . COMPND 2 MOLECULE: 3C-LIKE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NOROVIRUS; . AUTHOR S.LOVELL,K.P.BATTAILE,Y.KIM,K.C.TIEW,S.R.MANDADAPU,K.R.ALLIS . 329 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15040.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 237 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 134 40.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 3.6 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 . 46 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 2.1 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+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 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 4 2 4 4 4 2 0 2 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 . 2 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 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 H 0 0 176 0, 0.0 2,-0.5 0, 0.0 138,-0.0 0.000 360.0 360.0 360.0 136.3 -11.7 4.8 32.4 2 0 A M - 0 0 138 1,-0.0 84,-0.0 84,-0.0 0, 0.0 -0.741 360.0-126.0 -95.0 126.2 -12.6 4.2 28.8 3 1 A A - 0 0 7 -2,-0.5 -1,-0.0 1,-0.1 136,-0.0 -0.500 27.9-136.0 -73.3 129.1 -10.7 1.3 27.0 4 2 A P >> - 0 0 50 0, 0.0 4,-2.0 0, 0.0 3,-0.8 -0.367 25.0 -98.7 -82.1 167.4 -9.0 2.6 23.8 5 3 A P H 3> S+ 0 0 29 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.854 119.8 56.1 -55.5 -42.0 -9.0 0.8 20.4 6 4 A T H 3> S+ 0 0 76 2,-0.2 4,-0.5 1,-0.2 -3,-0.0 0.862 106.4 51.9 -61.3 -32.3 -5.6 -0.8 20.8 7 5 A L H X4 S+ 0 0 6 -3,-0.8 3,-1.5 1,-0.2 4,-0.4 0.948 110.0 48.0 -69.5 -42.8 -6.7 -2.4 24.0 8 6 A W H >< S+ 0 0 13 -4,-2.0 3,-1.9 1,-0.3 -1,-0.2 0.867 101.5 66.0 -60.3 -35.0 -9.8 -3.8 22.3 9 7 A S H 3< S+ 0 0 6 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.691 91.7 63.8 -65.9 -15.9 -7.5 -5.0 19.5 10 8 A R T << S+ 0 0 10 -3,-1.5 11,-1.7 -4,-0.5 2,-0.6 0.696 80.1 93.1 -75.1 -23.1 -5.9 -7.4 22.0 11 9 A V E < -A 20 0A 2 -3,-1.9 2,-0.4 -4,-0.4 9,-0.2 -0.684 63.2-174.1 -83.4 117.9 -9.3 -9.3 22.4 12 10 A T E -A 19 0A 21 7,-2.5 7,-2.2 -2,-0.6 2,-0.1 -0.934 30.8-111.1-126.4 129.3 -9.1 -12.2 19.9 13 11 A K E +A 18 0A 87 -2,-0.4 2,-0.3 5,-0.2 5,-0.3 -0.405 48.0 169.7 -59.0 134.9 -11.7 -14.8 18.9 14 12 A F E > -A 17 0A 16 3,-2.7 3,-2.3 1,-0.1 -2,-0.0 -0.895 46.9 -47.4-157.3 118.8 -10.4 -18.1 20.2 15 13 A G T 3 S- 0 0 43 -2,-0.3 19,-0.2 1,-0.3 -1,-0.1 -0.342 121.4 -19.2 57.8-133.4 -12.0 -21.6 20.4 16 14 A S T 3 S+ 0 0 73 17,-1.6 116,-0.3 2,-0.1 -1,-0.3 0.212 141.1 5.3 -91.0 16.8 -15.4 -21.3 21.9 17 15 A G E < S-A 14 0A 0 -3,-2.3 -3,-2.7 16,-0.3 2,-0.3 -0.435 92.5 -66.8-155.5-127.6 -14.7 -17.9 23.4 18 16 A W E -A 13 0A 17 114,-2.2 12,-0.6 -5,-0.3 2,-0.3 -0.867 26.6-161.4-139.4 164.1 -11.9 -15.3 23.4 19 17 A G E -AB 12 29A 0 -7,-2.2 -7,-2.5 -2,-0.3 2,-0.4 -0.870 16.6-127.5-140.5-174.3 -8.4 -14.6 24.5 20 18 A F E -AB 11 28A 0 8,-2.6 8,-2.5 -2,-0.3 2,-0.8 -0.986 10.0-131.9-146.1 126.7 -6.2 -11.6 25.1 21 19 A W E + B 0 27A 6 -11,-1.7 6,-0.2 -2,-0.4 -11,-0.1 -0.700 21.6 178.7 -76.8 106.4 -2.8 -10.5 23.9 22 20 A V S S- 0 0 8 4,-2.2 51,-2.6 -2,-0.8 -1,-0.2 0.814 73.9 -18.4 -76.6 -28.7 -1.0 -9.3 27.1 23 21 A S S S- 0 0 17 3,-1.4 -1,-0.2 49,-0.2 49,-0.1 -0.885 90.5 -71.5-159.5-175.8 2.1 -8.6 24.9 24 22 A P S S+ 0 0 18 0, 0.0 42,-2.7 0, 0.0 43,-1.6 0.794 132.4 24.5 -62.7 -22.0 3.5 -9.5 21.6 25 23 A T S S+ 0 0 32 40,-0.2 37,-2.8 41,-0.2 2,-0.5 0.541 106.7 80.5-115.6 -8.7 4.3 -13.0 22.8 26 24 A V E + C 0 61A 8 35,-0.2 -4,-2.2 -3,-0.1 -3,-1.4 -0.909 48.9 177.5-113.9 126.9 1.9 -13.7 25.7 27 25 A F E -BC 21 60A 0 33,-2.5 33,-3.2 -2,-0.5 2,-0.3 -0.983 7.5-165.9-125.6 133.7 -1.8 -14.7 25.2 28 26 A I E +BC 20 59A 0 -8,-2.5 -8,-2.6 -2,-0.4 2,-0.3 -0.901 16.5 151.4-121.4 149.1 -4.2 -15.5 28.0 29 27 A T E -BC 19 58A 0 29,-2.1 29,-2.8 -2,-0.3 2,-0.5 -0.919 48.9 -81.2-158.7 177.2 -7.6 -17.2 27.8 30 28 A T E >> - C 0 57A 0 -12,-0.6 3,-2.1 -2,-0.3 4,-0.6 -0.815 40.1-129.0 -93.8 129.0 -10.0 -19.4 29.9 31 29 A T G >4 S+ 0 0 30 25,-1.9 3,-1.6 -2,-0.5 -1,-0.1 0.848 100.4 57.0 -50.5 -43.1 -9.1 -23.0 29.9 32 30 A H G 34 S+ 0 0 77 1,-0.3 -1,-0.3 24,-0.2 -16,-0.1 0.647 102.4 55.3 -74.6 -5.5 -12.5 -24.5 28.9 33 31 A V G <4 S+ 0 0 4 -3,-2.1 -17,-1.6 -15,-0.1 -16,-0.3 0.581 84.2 109.4 -94.0 -9.5 -12.7 -22.5 25.7 34 32 A V S << S- 0 0 16 -3,-1.6 2,-0.1 -4,-0.6 -19,-0.1 -0.445 78.0-113.9 -72.6 129.8 -9.4 -23.7 24.4 35 33 A P - 0 0 47 0, 0.0 3,-0.4 0, 0.0 2,-0.3 -0.378 34.8-142.7 -59.2 130.4 -9.5 -26.2 21.5 36 34 A T S S+ 0 0 136 1,-0.2 3,-0.1 -2,-0.1 0, 0.0 -0.675 72.1 22.1 -99.5 154.0 -8.3 -29.6 22.6 37 35 A G S S+ 0 0 64 -2,-0.3 -1,-0.2 1,-0.2 2,-0.0 0.399 85.2 136.1 78.5 -1.5 -6.2 -32.1 20.7 38 36 A V - 0 0 58 -3,-0.4 -1,-0.2 1,-0.1 3,-0.1 -0.278 47.5-152.0 -76.6 164.6 -4.7 -29.5 18.3 39 37 A K S S+ 0 0 166 1,-0.2 7,-1.8 -3,-0.1 2,-0.3 0.363 75.0 35.0-118.6 1.4 -1.1 -29.4 17.4 40 38 A E E -E 45 0B 116 5,-0.3 2,-0.4 6,-0.1 -1,-0.2 -0.992 56.5-155.7-150.7 153.8 -0.7 -25.7 16.7 41 39 A F E > S-E 44 0B 16 3,-2.3 3,-2.4 -2,-0.3 0, 0.0 -0.997 87.2 -9.0-127.5 130.4 -2.1 -22.3 17.9 42 40 A F T 3 S- 0 0 82 -2,-0.4 -1,-0.1 1,-0.3 0, 0.0 0.834 131.2 -57.2 50.5 36.1 -2.0 -19.3 15.6 43 41 A G T 3 S+ 0 0 44 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.391 113.0 119.9 82.1 -2.9 0.0 -21.4 13.2 44 42 A E E < -E 41 0B 33 -3,-2.4 -3,-2.3 1,-0.0 -1,-0.2 -0.826 66.7-117.4 -95.8 133.1 2.8 -22.1 15.7 45 43 A P E > -E 40 0B 61 0, 0.0 3,-2.0 0, 0.0 -5,-0.3 -0.264 24.1-115.4 -65.0 150.4 3.5 -25.7 16.7 46 44 A L G > S+ 0 0 69 -7,-1.8 3,-3.3 1,-0.3 -6,-0.1 0.907 114.0 67.2 -50.6 -41.7 2.9 -26.6 20.4 47 45 A S G 3 S+ 0 0 117 1,-0.3 -1,-0.3 -8,-0.2 -7,-0.1 0.713 98.9 51.7 -52.8 -24.3 6.7 -27.2 20.7 48 46 A S G < S+ 0 0 19 -3,-2.0 15,-1.2 2,-0.0 2,-0.4 0.323 100.8 76.2 -96.2 3.7 7.3 -23.5 20.2 49 47 A I E < -D 62 0A 16 -3,-3.3 2,-0.7 13,-0.2 13,-0.2 -0.963 67.8-143.6-123.8 132.5 4.8 -22.4 22.9 50 48 A A E -D 61 0A 45 11,-3.0 11,-2.1 -2,-0.4 2,-0.5 -0.849 28.5-169.9 -92.2 117.8 5.2 -22.4 26.6 51 49 A I E +D 60 0A 59 -2,-0.7 2,-0.4 9,-0.2 9,-0.2 -0.931 15.2 176.8-115.2 128.0 1.8 -23.3 28.0 52 50 A H E +D 59 0A 125 7,-2.2 7,-2.7 -2,-0.5 2,-0.4 -0.998 6.8 177.2-126.9 126.4 0.7 -23.1 31.7 53 51 A Q E +D 58 0A 104 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.997 11.8 145.5-129.0 133.1 -2.9 -23.9 32.6 54 52 A A E > +D 57 0A 64 3,-2.3 3,-2.2 -2,-0.4 112,-0.2 -0.903 64.6 3.1-161.9 138.6 -4.4 -24.0 36.1 55 53 A G T 3 S- 0 0 18 1,-0.3 62,-1.7 -2,-0.3 109,-0.3 0.793 128.4 -54.7 61.3 34.8 -7.7 -23.2 37.8 56 54 A E T 3 S+ 0 0 11 1,-0.2 -25,-1.9 60,-0.2 2,-0.6 0.425 113.8 117.6 71.5 8.4 -9.4 -22.3 34.4 57 55 A F E < -CD 30 54A 7 -3,-2.2 -3,-2.3 -27,-0.2 2,-0.4 -0.902 44.3-171.2-105.5 123.4 -6.6 -19.8 33.6 58 56 A T E -CD 29 53A 0 -29,-2.8 -29,-2.1 -2,-0.6 2,-0.4 -0.951 4.3-172.2-117.6 133.4 -4.5 -20.5 30.5 59 57 A Q E -CD 28 52A 21 -7,-2.7 -7,-2.2 -2,-0.4 2,-0.4 -0.991 3.2-167.0-124.1 131.4 -1.4 -18.7 29.5 60 58 A F E -CD 27 51A 1 -33,-3.2 -33,-2.5 -2,-0.4 2,-0.5 -0.964 1.8-169.5-110.1 133.7 0.5 -19.1 26.2 61 59 A R E -CD 26 50A 126 -11,-2.1 -11,-3.0 -2,-0.4 -35,-0.2 -0.959 15.5-154.0-123.4 113.5 4.1 -17.7 25.6 62 60 A F E - D 0 49A 6 -37,-2.8 -13,-0.2 -2,-0.5 4,-0.1 -0.476 17.7-137.7 -85.3 149.4 5.1 -17.9 22.0 63 61 A S S S+ 0 0 99 -15,-1.2 2,-0.3 -2,-0.2 -1,-0.1 0.590 90.5 52.4 -72.8 -20.7 8.7 -18.0 20.8 64 62 A K S S- 0 0 111 -16,-0.2 2,-0.7 -39,-0.1 -2,-0.2 -0.852 100.1 -98.2-116.9 151.5 8.0 -15.6 18.1 65 63 A K + 0 0 138 -2,-0.3 -40,-0.2 1,-0.2 -2,-0.1 -0.664 41.1 176.2 -71.8 118.8 6.4 -12.1 18.3 66 64 A M S S+ 0 0 28 -42,-2.7 -41,-0.2 -2,-0.7 -1,-0.2 0.767 79.5 26.6 -94.7 -35.3 2.8 -12.8 17.3 67 65 A R > + 0 0 1 -43,-1.6 3,-2.1 1,-0.1 -1,-0.2 -0.605 69.1 166.6-125.7 72.6 1.5 -9.2 17.9 68 66 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -43,-0.1 0.672 70.0 69.0 -66.9 -11.3 4.6 -7.1 17.4 69 67 A D T 3 S+ 0 0 54 -3,-0.1 2,-0.2 -45,-0.1 193,-0.0 0.623 88.6 84.7 -73.3 -16.5 2.5 -4.0 17.2 70 68 A L < - 0 0 11 -3,-2.1 2,-0.2 1,-0.0 -3,-0.1 -0.601 69.7-137.2 -92.4 149.2 1.6 -4.2 20.9 71 69 A T - 0 0 104 -2,-0.2 2,-0.4 -48,-0.1 -2,-0.1 -0.629 36.5-102.2 -87.1 159.6 3.4 -3.1 24.0 72 70 A G - 0 0 54 -2,-0.2 -49,-0.2 -49,-0.1 2,-0.2 -0.683 38.7-160.8 -82.5 137.2 3.5 -5.4 27.0 73 71 A M - 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