==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-JAN-13 4IMQ . COMPND 2 MOLECULE: 3C-LIKE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NOROVIRUS HU/1968/US; . AUTHOR B.V.V.PRASAD,Z.MUHAXHIRI,L.DENG,S.SHANKER,B.SANKARAN,M.K.EST . 175 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8641.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 118 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 38.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 3.4 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 . 18 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 2.3 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 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 2 1 2 2 2 1 0 1 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 . 1 0 0 1 0 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 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 G 0 0 98 0, 0.0 2,-0.3 0, 0.0 138,-0.1 0.000 360.0 360.0 360.0 -25.5 -20.0 -18.5 1.1 2 0 A S - 0 0 102 1,-0.1 0, 0.0 96,-0.0 0, 0.0 -0.654 360.0 -98.5 -93.8 150.0 -23.8 -18.5 0.9 3 1 A A - 0 0 16 -2,-0.3 -1,-0.1 1,-0.1 136,-0.0 -0.426 43.5-127.0 -62.8 129.9 -25.8 -21.1 -1.1 4 2 A P >> - 0 0 52 0, 0.0 4,-2.0 0, 0.0 3,-0.6 -0.372 21.8-105.1 -75.9 161.3 -26.7 -19.7 -4.5 5 3 A P H 3> S+ 0 0 112 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.860 119.9 57.3 -51.4 -40.4 -30.3 -19.6 -5.9 6 4 A T H 3> S+ 0 0 84 1,-0.2 4,-0.7 2,-0.2 -3,-0.0 0.905 106.1 49.9 -62.0 -37.2 -29.5 -22.6 -8.2 7 5 A L H X4 S+ 0 0 8 -3,-0.6 3,-1.4 1,-0.2 4,-0.4 0.950 111.1 48.5 -65.7 -47.1 -28.5 -24.7 -5.2 8 6 A W H >< S+ 0 0 24 -4,-2.0 3,-1.8 1,-0.3 -1,-0.2 0.853 101.6 65.5 -55.3 -36.2 -31.7 -23.8 -3.4 9 7 A S H 3< S+ 0 0 41 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.691 91.8 63.2 -67.0 -17.7 -33.7 -24.6 -6.6 10 8 A R T << S+ 0 0 9 -3,-1.4 11,-1.8 -4,-0.7 2,-0.5 0.708 81.6 92.3 -73.6 -22.4 -32.6 -28.2 -6.1 11 9 A V E < -A 20 0A 2 -3,-1.8 2,-0.4 -4,-0.4 9,-0.2 -0.650 64.0-176.7 -78.3 125.5 -34.5 -28.4 -2.8 12 10 A T E -A 19 0A 26 7,-2.7 7,-2.2 -2,-0.5 2,-0.1 -0.967 31.8-110.4-136.2 132.5 -38.0 -29.7 -3.7 13 11 A K E +A 18 0A 86 -2,-0.4 2,-0.3 5,-0.2 5,-0.3 -0.396 47.2 167.4 -59.8 133.6 -41.2 -30.3 -1.8 14 12 A F E > -A 17 0A 13 3,-1.4 3,-1.8 1,-0.1 -2,-0.0 -0.930 48.5 -44.5-155.5 124.5 -41.8 -34.1 -1.7 15 13 A G T 3 S- 0 0 39 -2,-0.3 19,-0.2 1,-0.3 -1,-0.1 -0.260 121.7 -18.8 57.0-135.2 -44.2 -36.2 0.3 16 14 A S T 3 S+ 0 0 77 17,-1.7 -1,-0.3 2,-0.1 116,-0.3 -0.100 140.8 3.1 -95.4 34.8 -44.3 -35.1 4.0 17 15 A G E < S-A 14 0A 0 -3,-1.8 -3,-1.4 16,-0.2 2,-0.3 -0.550 92.6 -67.2-170.4-121.7 -41.0 -33.2 3.6 18 16 A W E -A 13 0A 16 114,-1.7 12,-0.6 -5,-0.3 2,-0.3 -0.941 27.0-163.4-150.6 167.5 -38.4 -32.4 0.9 19 17 A G E -AB 12 29A 0 -7,-2.2 -7,-2.7 -2,-0.3 2,-0.4 -0.856 18.0-121.2-147.2-172.6 -35.8 -33.9 -1.3 20 18 A F E -AB 11 28A 0 8,-2.4 8,-2.5 -2,-0.3 2,-0.9 -0.985 10.3-133.0-143.8 124.9 -32.9 -32.7 -3.4 21 19 A W E + B 0 27A 8 -11,-1.8 6,-0.2 -2,-0.4 -10,-0.0 -0.691 21.5 177.8 -77.9 106.9 -31.9 -32.9 -7.1 22 20 A V S S- 0 0 10 4,-2.0 51,-1.8 -2,-0.9 -1,-0.2 0.773 73.1 -16.8 -75.0 -28.2 -28.3 -34.1 -7.3 23 21 A S S S- 0 0 18 3,-1.4 49,-0.1 49,-0.2 -1,-0.1 -0.904 90.5 -71.8-159.6-177.2 -28.5 -34.1 -11.1 24 22 A P S S+ 0 0 16 0, 0.0 42,-2.6 0, 0.0 43,-1.8 0.777 132.4 23.7 -59.4 -25.7 -31.1 -34.0 -13.9 25 23 A T S S+ 0 0 25 40,-0.2 37,-2.9 41,-0.2 2,-0.5 0.521 107.3 81.2-115.9 -11.3 -32.0 -37.6 -13.1 26 24 A V E + C 0 61A 7 35,-0.2 -4,-2.0 -3,-0.0 -3,-1.4 -0.896 47.9 176.8-114.1 125.3 -31.1 -38.3 -9.4 27 25 A F E -BC 21 60A 0 33,-2.3 33,-3.0 -2,-0.5 2,-0.3 -0.978 8.7-163.6-124.1 132.8 -33.2 -37.2 -6.5 28 26 A I E +BC 20 59A 0 -8,-2.5 -8,-2.4 -2,-0.4 2,-0.3 -0.901 18.2 151.0-117.4 151.1 -32.4 -37.9 -2.8 29 27 A T E -BC 19 58A 0 29,-2.4 29,-2.5 -2,-0.3 2,-0.5 -0.935 48.8 -78.7-159.8 178.4 -34.7 -37.7 0.2 30 28 A T E >> - C 0 57A 0 -12,-0.6 3,-2.1 -2,-0.3 4,-0.6 -0.810 38.2-131.8 -92.8 128.8 -35.4 -39.2 3.6 31 29 A T G >4 S+ 0 0 38 25,-1.8 3,-1.7 -2,-0.5 -1,-0.1 0.858 101.1 58.2 -51.0 -44.0 -37.1 -42.5 3.5 32 30 A H G 34 S+ 0 0 74 1,-0.3 -1,-0.3 24,-0.1 -16,-0.1 0.639 102.9 53.5 -69.7 -9.8 -39.8 -41.7 6.1 33 31 A V G <4 S+ 0 0 2 -3,-2.1 -17,-1.7 -15,-0.1 -1,-0.3 0.582 80.7 111.7 -95.2 -9.5 -41.1 -38.7 4.1 34 32 A V S << S- 0 0 27 -3,-1.7 -19,-0.0 -4,-0.6 -20,-0.0 -0.430 78.8-107.3 -66.2 128.3 -41.6 -40.8 0.9 35 33 A P - 0 0 45 0, 0.0 3,-0.4 0, 0.0 2,-0.3 -0.278 31.2-135.5 -64.7 140.8 -45.3 -41.1 0.1 36 34 A T S S+ 0 0 137 1,-0.2 -21,-0.0 -3,-0.1 0, 0.0 -0.624 77.0 18.1 -92.2 148.0 -46.8 -44.4 0.7 37 35 A G S S+ 0 0 65 -2,-0.3 -1,-0.2 1,-0.2 2,-0.1 0.539 86.5 135.2 74.9 9.4 -49.2 -46.2 -1.7 38 36 A V - 0 0 49 -3,-0.4 -1,-0.2 1,-0.1 3,-0.1 -0.461 47.9-153.7 -92.5 163.0 -48.4 -44.2 -4.8 39 37 A K S S+ 0 0 163 1,-0.2 7,-1.7 -2,-0.1 2,-0.3 0.362 77.5 29.5-111.6 0.1 -47.8 -45.5 -8.3 40 38 A E E -E 45 0B 87 5,-0.3 2,-0.4 6,-0.1 -1,-0.2 -0.989 57.4-148.6-154.7 153.9 -45.6 -42.6 -9.5 41 39 A F E > S-E 44 0B 14 3,-2.1 3,-2.5 -2,-0.3 -27,-0.0 -1.000 90.2 -9.0-124.5 133.0 -43.1 -39.9 -8.4 42 40 A F T 3 S- 0 0 73 -2,-0.4 -1,-0.1 1,-0.3 -28,-0.0 0.829 131.2 -57.1 49.9 34.3 -43.1 -36.6 -10.2 43 41 A G T 3 S+ 0 0 53 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.410 112.2 121.0 82.3 -1.9 -45.4 -38.1 -12.8 44 42 A E E < -E 41 0B 32 -3,-2.5 -3,-2.1 20,-0.0 -1,-0.2 -0.836 67.2-118.1 -96.6 127.0 -43.0 -41.0 -13.6 45 43 A P E > -E 40 0B 66 0, 0.0 3,-2.3 0, 0.0 -5,-0.3 -0.274 25.9-115.7 -64.2 148.2 -44.3 -44.5 -13.0 46 44 A L G > S+ 0 0 59 -7,-1.7 3,-2.0 1,-0.3 5,-0.1 0.834 112.6 62.9 -56.7 -35.5 -42.4 -46.5 -10.4 47 45 A S G 3 S+ 0 0 122 1,-0.3 -1,-0.3 -8,-0.2 -7,-0.1 0.625 99.2 56.5 -67.6 -10.6 -41.1 -49.1 -13.0 48 46 A S G < S+ 0 0 23 -3,-2.3 15,-0.9 2,-0.0 2,-0.4 0.339 99.6 75.2 -97.5 6.4 -39.3 -46.3 -14.8 49 47 A I E < S-D 62 0A 16 -3,-2.0 2,-0.8 13,-0.2 13,-0.2 -0.936 73.0-139.7-120.3 137.7 -37.4 -45.3 -11.7 50 48 A A E -D 61 0A 45 11,-2.7 11,-2.1 -2,-0.4 2,-0.6 -0.891 28.6-164.7 -91.2 109.6 -34.4 -47.1 -10.0 51 49 A I E -D 60 0A 60 -2,-0.8 2,-0.5 9,-0.2 9,-0.2 -0.894 9.0-175.8-105.7 113.2 -35.3 -46.7 -6.4 52 50 A H E +D 59 0A 114 7,-3.0 7,-2.9 -2,-0.6 2,-0.4 -0.925 5.8 176.6-108.8 129.6 -32.5 -47.4 -3.9 53 51 A Q E +D 58 0A 109 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.991 12.7 168.3-137.4 131.4 -33.3 -47.3 -0.1 54 52 A A E > -D 57 0A 46 3,-2.6 3,-2.3 -2,-0.4 -23,-0.1 -0.925 68.1 -53.0-139.5 111.8 -31.1 -48.0 2.8 55 53 A G T 3 S- 0 0 53 -2,-0.4 61,-0.1 1,-0.3 63,-0.0 -0.390 123.0 -14.4 59.0-129.7 -32.4 -47.0 6.2 56 54 A E T 3 S+ 0 0 13 61,-0.2 -25,-1.8 -25,-0.1 2,-0.5 0.353 117.4 95.1 -86.5 2.4 -33.4 -43.4 6.1 57 55 A F E < -CD 30 54A 9 -3,-2.3 -3,-2.6 -27,-0.2 2,-0.4 -0.865 51.0-179.0 -97.5 127.2 -31.6 -42.7 2.9 58 56 A T E -CD 29 53A 0 -29,-2.5 -29,-2.4 -2,-0.5 2,-0.4 -0.988 4.8-175.3-124.3 134.7 -33.6 -42.9 -0.4 59 57 A Q E -CD 28 52A 29 -7,-2.9 -7,-3.0 -2,-0.4 2,-0.4 -0.995 5.2-165.0-126.7 132.6 -32.3 -42.3 -3.9 60 58 A F E -CD 27 51A 0 -33,-3.0 -33,-2.3 -2,-0.4 2,-0.5 -0.951 3.6-167.2-110.3 135.4 -34.3 -42.2 -7.1 61 59 A R E -CD 26 50A 130 -11,-2.1 -11,-2.7 -2,-0.4 -35,-0.2 -0.962 19.2-151.7-118.0 109.9 -32.7 -42.4 -10.6 62 60 A F E - D 0 49A 7 -37,-2.9 -13,-0.2 -2,-0.5 4,-0.1 -0.464 17.5-127.6 -80.9 158.1 -35.3 -41.5 -13.1 63 61 A S S S+ 0 0 98 -15,-0.9 2,-0.3 -2,-0.1 -1,-0.1 0.480 91.8 38.1 -83.1 -10.9 -35.3 -42.8 -16.7 64 62 A K S S- 0 0 82 -39,-0.1 2,-0.5 -16,-0.1 -2,-0.1 -0.957 100.4 -85.2-138.6 159.9 -35.5 -39.3 -18.2 65 63 A K + 0 0 138 -2,-0.3 -40,-0.2 1,-0.2 -2,-0.1 -0.518 41.0 173.3 -69.4 116.3 -34.1 -36.0 -17.4 66 64 A M S S+ 0 0 39 -42,-2.6 -41,-0.2 -2,-0.5 -1,-0.2 0.757 82.3 25.1 -95.1 -32.5 -36.4 -34.3 -14.8 67 65 A R > + 0 0 49 -43,-1.8 3,-2.1 1,-0.1 -1,-0.2 -0.561 67.1 163.1-130.0 70.1 -34.2 -31.3 -14.2 68 66 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -43,-0.1 0.651 70.5 71.4 -67.2 -11.0 -32.2 -30.9 -17.4 69 67 A D T 3 S+ 0 0 103 -3,-0.1 2,-0.3 -45,-0.1 -2,-0.0 0.691 88.0 81.8 -71.1 -19.9 -31.4 -27.3 -16.3 70 68 A L S < S- 0 0 10 -3,-2.1 2,-0.2 1,-0.0 -3,-0.1 -0.640 71.8-135.8 -92.9 145.9 -29.1 -28.6 -13.6 71 69 A T - 0 0 103 -2,-0.3 2,-0.2 -48,-0.1 -2,-0.1 -0.524 37.4-100.3 -76.3 157.0 -25.5 -29.8 -13.6 72 70 A G - 0 0 52 -2,-0.2 2,-0.3 -49,-0.1 -49,-0.2 -0.541 42.9-165.6 -67.7 151.1 -24.6 -32.9 -11.8 73 71 A M - 0 0 34 -51,-1.8 2,-0.4 -2,-0.2 72,-0.1 -0.861 26.8 -84.4-133.8 171.2 -23.0 -32.3 -8.4 74 72 A V E -f 145 0C 73 70,-0.6 72,-2.7 -2,-0.3 2,-0.5 -0.638 31.8-167.1 -86.4 128.6 -21.2 -34.5 -5.9 75 73 A L E -f 146 0C 32 -2,-0.4 2,-0.3 70,-0.2 72,-0.2 -0.970 14.6-178.1-106.5 123.1 -23.0 -36.7 -3.4 76 74 A E - 0 0 62 70,-2.5 2,-1.5 -2,-0.5 89,-0.3 -0.823 38.2-103.5-118.8 161.4 -20.8 -38.1 -0.6 77 75 A E S S- 0 0 55 -2,-0.3 71,-0.1 87,-0.1 70,-0.1 -0.665 81.4 -60.2 -84.4 89.5 -21.4 -40.4 2.3 78 76 A G S S- 0 0 2 69,-1.7 70,-0.1 -2,-1.5 -2,-0.0 -0.202 70.6 -97.1 63.8-161.1 -21.4 -37.8 5.0 79 77 A C - 0 0 9 25,-0.2 3,-0.1 4,-0.1 27,-0.1 -0.926 41.9 -67.5-150.0 168.1 -18.3 -35.7 5.7 80 78 A P > - 0 0 86 0, 0.0 3,-2.2 0, 0.0 23,-0.2 -0.238 64.7 -82.8 -61.7 151.1 -15.3 -35.6 8.0 81 79 A E T 3 S+ 0 0 134 1,-0.2 23,-0.2 90,-0.1 24,-0.1 -0.227 116.9 21.4 -45.7 132.0 -15.6 -35.0 11.7 82 80 A G T 3 S+ 0 0 38 21,-2.9 -1,-0.2 1,-0.3 2,-0.2 0.341 83.2 147.8 89.6 -7.8 -15.9 -31.3 12.4 83 81 A T < - 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