==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-MAR-08 3CL5 . COMPND 2 MOLECULE: HEMAGGLUTININ-ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BOVINE CORONAVIRUS; . AUTHOR Q.H.ZENG,M.A.LANGEREIS,A.L.W.VAN VLIET,E.G.HUIZINGA,R.J.DE G . 358 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15084.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 210 58.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 22.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 . 1 0.3 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 . 31 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 33 9.2 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 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 0 2 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 PARALLEL BRIDGES PER LADDER . 2 5 5 0 1 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 1 1 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 19 A F 0 0 165 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.4 -28.4 54.0 19.3 2 20 A D + 0 0 120 2,-0.0 340,-0.1 340,-0.0 339,-0.0 -0.996 360.0 170.7-139.8 125.1 -25.9 51.3 20.0 3 21 A N + 0 0 9 -2,-0.4 340,-0.4 334,-0.1 3,-0.1 -0.500 21.5 163.4-134.0 65.1 -22.1 51.3 19.7 4 22 A P - 0 0 49 0, 0.0 333,-0.4 0, 0.0 2,-0.3 -0.375 49.2 -93.7 -80.4 161.6 -20.8 48.1 21.3 5 23 A P - 0 0 46 0, 0.0 2,-0.4 0, 0.0 331,-0.2 -0.628 48.7-144.8 -70.8 132.1 -17.3 46.7 20.8 6 24 A T B -A 335 0A 34 329,-2.4 329,-3.0 -2,-0.3 2,-1.7 -0.818 13.4-124.0-109.0 145.9 -17.6 44.3 17.9 7 25 A N S S+ 0 0 71 -2,-0.4 2,-0.3 327,-0.2 315,-0.1 -0.517 71.8 104.8 -87.4 67.7 -15.8 41.0 17.3 8 26 A V - 0 0 8 -2,-1.7 2,-0.4 312,-0.1 312,-0.2 -0.922 66.7-124.2-135.4 162.0 -14.2 41.8 14.0 9 27 A V + 0 0 0 310,-2.6 2,-0.2 -2,-0.3 313,-0.2 -0.902 48.1 145.6-101.1 143.9 -11.0 42.7 12.3 10 28 A S - 0 0 0 -2,-0.4 2,-0.3 313,-0.1 313,-0.2 -0.738 37.5-109.9-154.3-162.4 -11.2 45.8 10.3 11 29 A H B -d 326 0B 10 314,-0.7 316,-2.3 311,-0.4 5,-0.1 -0.991 11.2-136.7-154.5 145.1 -9.3 48.9 9.2 12 30 A L S S- 0 0 29 -2,-0.3 2,-0.2 314,-0.2 -1,-0.1 0.881 90.9 -20.0 -68.7 -40.2 -9.3 52.6 9.9 13 31 A N S S- 0 0 74 2,-0.1 314,-0.1 313,-0.1 65,-0.1 -0.692 93.6 -65.1-147.1-159.6 -8.8 53.4 6.2 14 32 A G S S+ 0 0 37 -2,-0.2 2,-1.6 1,-0.1 -2,-0.0 0.508 100.1 98.8 -78.0 -3.5 -7.6 51.6 3.1 15 33 A D + 0 0 54 61,-0.1 63,-2.1 2,-0.0 62,-0.4 -0.579 59.4 108.0 -93.4 78.9 -4.0 51.2 4.3 16 34 A W E -e 78 0C 9 -2,-1.6 2,-0.3 61,-0.2 63,-0.2 -0.942 45.2-157.8-146.8 166.6 -4.0 47.6 5.6 17 35 A F E -e 79 0C 15 61,-2.0 63,-3.0 -2,-0.3 2,-0.4 -0.983 5.3-151.4-154.6 138.5 -2.8 44.2 4.9 18 36 A L E -ef 80 52C 0 33,-2.8 35,-2.8 -2,-0.3 2,-0.5 -0.947 2.2-163.2-116.1 130.6 -3.7 40.6 5.7 19 37 A F E +ef 81 53C 0 61,-2.4 63,-3.0 -2,-0.4 35,-0.2 -0.934 34.5 130.2-105.8 132.2 -1.5 37.5 6.0 20 38 A G E -ef 82 54C 0 33,-2.0 35,-1.3 -2,-0.5 63,-0.2 -0.764 43.4-109.6-155.2-160.9 -3.2 34.1 5.9 21 39 A D E > - f 0 55C 2 61,-0.8 3,-2.5 33,-0.3 35,-0.4 -0.319 69.2 -44.8-130.0-152.5 -3.7 30.6 4.8 22 40 A A G > S+ 0 0 5 33,-0.5 3,-1.5 1,-0.3 34,-0.2 0.873 126.5 67.4 -57.0 -32.6 -6.3 28.6 2.7 23 41 A R G 3 S+ 0 0 2 1,-0.3 18,-2.4 17,-0.2 19,-2.0 0.586 117.8 23.4 -70.4 -5.7 -9.1 30.3 4.6 24 42 A S G < S+ 0 0 1 -3,-2.5 2,-0.9 16,-0.2 -1,-0.3 0.124 92.3 117.5-141.4 23.9 -8.1 33.6 2.9 25 43 A D X - 0 0 3 -3,-1.5 3,-1.2 -4,-0.3 4,-0.3 -0.787 37.4-175.8-100.3 96.2 -6.3 32.3 -0.2 26 44 A a G > S+ 0 0 20 -2,-0.9 3,-1.0 1,-0.3 4,-0.2 0.779 81.1 60.4 -60.3 -28.8 -8.2 33.5 -3.3 27 45 A N G > S+ 0 0 107 1,-0.2 3,-1.7 27,-0.2 -1,-0.3 0.738 84.9 76.7 -75.7 -20.3 -5.8 31.6 -5.6 28 46 A H G X S+ 0 0 48 -3,-1.2 3,-2.7 1,-0.3 -1,-0.2 0.745 74.9 79.5 -62.4 -23.0 -6.7 28.3 -4.1 29 47 A V G X S+ 0 0 6 -3,-1.0 3,-1.8 -4,-0.3 7,-0.3 0.791 80.6 65.8 -61.7 -26.1 -10.0 28.2 -5.9 30 48 A V G < S+ 0 0 76 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.709 99.5 54.5 -69.2 -14.4 -8.2 27.1 -9.1 31 49 A N G < S+ 0 0 118 -3,-2.7 2,-0.4 -4,-0.2 -1,-0.3 0.094 92.3 88.6-109.0 19.3 -7.5 23.9 -7.2 32 50 A T S < S- 0 0 7 -3,-1.8 3,-0.1 0, 0.0 5,-0.0 -0.912 74.8-126.5-111.1 145.5 -11.1 23.2 -6.4 33 51 A N S S+ 0 0 156 -2,-0.4 2,-0.2 1,-0.3 -3,-0.0 -0.928 99.9 20.0-145.5 117.7 -13.3 21.3 -8.7 34 52 A P S S- 0 0 99 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 0.643 116.6-100.9 -71.5 168.7 -15.7 22.4 -9.4 35 53 A R + 0 0 171 -2,-0.2 2,-0.3 -3,-0.1 -2,-0.1 -0.296 54.5 165.9 -60.9 128.7 -14.5 25.9 -8.6 36 54 A N - 0 0 65 -7,-0.3 3,-0.4 -2,-0.1 -3,-0.0 -0.969 32.9-163.1-153.1 124.8 -15.9 26.9 -5.2 37 55 A Y > + 0 0 108 -2,-0.3 3,-2.0 1,-0.2 270,-0.1 0.390 67.2 102.4 -89.8 3.6 -15.0 29.7 -2.8 38 56 A S T 3 + 0 0 41 1,-0.3 269,-0.5 268,-0.1 268,-0.4 0.590 64.0 75.2 -72.0 -6.0 -16.8 28.2 0.2 39 57 A Y T 3 S+ 0 0 2 -3,-0.4 273,-0.4 268,-0.1 2,-0.3 0.613 86.2 89.1 -75.3 -12.6 -13.4 27.0 1.7 40 58 A M < - 0 0 11 -3,-2.0 -16,-0.2 271,-0.2 -17,-0.2 -0.654 54.2-170.5 -93.3 145.0 -12.8 30.7 2.6 41 59 A D S S+ 0 0 2 -18,-2.4 -17,-0.2 -2,-0.3 2,-0.2 0.628 76.2 84.0 -92.7 -27.1 -13.6 32.7 5.7 42 60 A L S S- 0 0 3 -19,-2.0 -2,-0.1 1,-0.1 279,-0.1 -0.504 94.5-107.8 -70.7 145.2 -12.6 35.8 3.8 43 61 A N > - 0 0 70 277,-0.2 3,-2.6 -2,-0.2 4,-0.1 -0.650 20.5-137.7 -74.0 126.2 -15.2 37.4 1.6 44 62 A P G > S+ 0 0 50 0, 0.0 3,-2.3 0, 0.0 4,-0.2 0.717 97.3 79.3 -61.5 -14.9 -14.2 36.8 -2.0 45 63 A A G 3 S+ 0 0 80 1,-0.3 3,-0.5 2,-0.1 -2,-0.0 0.729 89.3 58.1 -61.7 -17.6 -15.2 40.3 -2.8 46 64 A L G X S+ 0 0 18 -3,-2.6 3,-1.5 1,-0.2 5,-0.4 0.378 76.4 99.7 -89.8 3.0 -11.8 41.2 -1.3 47 65 A a T < S+ 0 0 49 -3,-2.3 3,-0.3 1,-0.3 -1,-0.2 0.752 83.7 44.3 -66.6 -21.2 -10.0 39.0 -3.9 48 66 A D T 3 S+ 0 0 160 -3,-0.5 -1,-0.3 -4,-0.2 -2,-0.1 0.288 86.0 97.9-101.8 8.4 -8.9 41.9 -6.1 49 67 A S S < S- 0 0 44 -3,-1.5 -1,-0.2 1,-0.1 -2,-0.1 0.773 77.8-138.6 -75.9 -26.4 -7.8 44.2 -3.4 50 68 A G S S+ 0 0 66 -4,-0.3 -1,-0.1 -3,-0.3 -3,-0.1 0.600 77.7 104.8 74.1 14.4 -4.1 43.5 -3.5 51 69 A K + 0 0 63 -5,-0.4 -33,-2.8 23,-0.1 2,-0.4 0.199 59.1 81.8-113.6 19.7 -4.1 43.5 0.3 52 70 A I E -f 18 0C 38 -35,-0.2 2,-0.4 -5,-0.1 -33,-0.2 -0.980 43.3-179.1-131.0 132.2 -3.8 39.8 1.0 53 71 A S E +f 19 0C 8 -35,-2.8 -33,-2.0 -2,-0.4 2,-0.3 -0.912 32.2 143.2-127.4 105.4 -0.9 37.4 1.1 54 72 A S E -f 20 0C 5 -2,-0.4 2,-0.4 -35,-0.2 -33,-0.3 -0.988 29.4-165.0-145.8 147.7 -2.1 33.9 1.8 55 73 A K E > -f 21 0C 87 -35,-1.3 3,-2.2 -2,-0.3 -33,-0.5 -0.959 28.5-117.3-141.4 120.9 -1.3 30.3 0.9 56 74 A A T 3 S+ 0 0 27 -35,-0.4 3,-0.1 -2,-0.4 -35,-0.0 -0.276 101.9 14.0 -50.9 130.1 -3.4 27.2 1.4 57 75 A G T 3 S+ 0 0 31 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.384 111.9 96.0 86.1 -1.7 -1.5 24.8 3.7 58 76 A N < - 0 0 2 -3,-2.2 26,-0.4 -38,-0.1 28,-0.4 -0.582 45.5-172.6-116.5 174.0 1.1 27.3 4.9 59 77 A S > - 0 0 0 -2,-0.2 4,-2.6 27,-0.2 5,-0.3 -0.964 41.1-106.7-157.1 163.8 1.9 29.7 7.7 60 78 A I H > S+ 0 0 0 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 0.936 122.0 46.2 -64.8 -40.4 4.5 32.4 8.3 61 79 A F H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.918 111.5 52.0 -65.7 -42.2 6.3 30.1 10.9 62 80 A R H > S+ 0 0 21 1,-0.2 4,-2.2 2,-0.2 3,-0.3 0.940 112.5 44.6 -61.7 -45.7 6.1 27.1 8.6 63 81 A S H < S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.804 109.5 58.7 -68.8 -29.6 7.7 29.1 5.7 64 82 A F H < S+ 0 0 0 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.883 120.8 21.7 -64.3 -38.8 10.3 30.5 8.1 65 83 A H H < S+ 0 0 0 -4,-1.7 87,-3.0 -3,-0.3 88,-1.7 0.701 113.5 60.8-106.5 -26.5 11.7 27.2 9.1 66 84 A F B < S-I 151 0D 0 -4,-2.2 85,-0.2 85,-0.3 83,-0.1 -0.636 76.2-116.1-119.4 164.3 10.8 24.6 6.5 67 85 A T S S+ 0 0 78 83,-2.1 2,-1.8 -2,-0.2 84,-0.1 0.707 97.9 88.7 -69.8 -19.5 11.3 23.6 2.8 68 86 A D S S+ 0 0 63 82,-0.2 2,-0.4 -6,-0.2 -2,-0.2 -0.578 73.8 176.9 -78.1 82.1 7.5 24.0 2.4 69 87 A F + 0 0 83 -2,-1.8 2,-0.4 -11,-0.1 -6,-0.1 -0.767 30.5 178.1-110.8 131.0 7.9 27.7 1.6 70 88 A Y - 0 0 64 -2,-0.4 2,-2.3 -11,-0.2 -7,-0.1 -0.999 32.8-128.6-121.9 132.5 5.6 30.5 0.6 71 89 A N - 0 0 72 -2,-0.4 -11,-0.1 55,-0.0 56,-0.0 -0.429 27.0-160.6 -82.7 74.0 7.0 34.0 0.1 72 90 A Y + 0 0 0 -2,-2.3 2,-0.4 -13,-0.1 55,-0.3 -0.292 19.1 172.1 -53.9 128.6 4.6 35.9 2.3 73 91 A T + 0 0 63 53,-0.2 2,-0.3 2,-0.0 53,-0.2 -0.971 7.0 132.1-149.9 126.1 4.8 39.5 1.3 74 92 A G E -J 125 0E 6 51,-2.7 51,-2.8 -2,-0.4 2,-0.3 -0.981 28.7-152.8-170.5 157.8 2.8 42.6 2.2 75 93 A E E +J 124 0E 69 -2,-0.3 2,-0.3 49,-0.2 49,-0.2 -0.998 30.1 129.3-139.4 135.2 2.8 46.2 3.3 76 94 A G - 0 0 0 47,-2.1 -60,-0.2 -2,-0.3 3,-0.1 -0.963 56.4-117.4-172.8 164.5 0.3 48.3 5.3 77 95 A Q S S+ 0 0 41 -62,-0.4 2,-0.6 -2,-0.3 -61,-0.2 0.947 109.9 39.8 -73.4 -52.4 -0.2 50.6 8.2 78 96 A Q E S-e 16 0C 1 -63,-2.1 -61,-2.0 -3,-0.1 2,-0.4 -0.905 81.0-159.6 -99.4 122.3 -2.5 48.2 9.9 79 97 A I E -e 17 0C 0 -2,-0.6 190,-2.4 187,-0.3 2,-0.4 -0.814 6.3-169.3-104.8 136.6 -1.4 44.6 9.7 80 98 A I E -eg 18 269C 0 -63,-3.0 -61,-2.4 -2,-0.4 2,-0.4 -0.963 3.2-160.2-125.8 140.2 -3.8 41.7 10.2 81 99 A F E +eg 19 270C 1 188,-2.4 190,-3.0 -2,-0.4 -61,-0.2 -0.988 20.8 165.7-124.2 132.3 -3.0 38.0 10.6 82 100 A Y E +e 20 0C 0 -63,-3.0 -61,-0.8 -2,-0.4 2,-0.3 -0.584 53.0 88.7-139.5 71.2 -5.2 34.9 10.2 83 101 A E + 0 0 1 188,-0.4 190,-0.2 -63,-0.2 -24,-0.1 -0.967 26.5 96.7-157.9 162.7 -2.7 32.1 10.0 84 102 A G > + 0 0 0 -26,-0.4 3,-1.7 -2,-0.3 -25,-0.1 -0.016 58.7 98.9 143.1 -27.4 -0.8 29.6 12.3 85 103 A V T 3 + 0 0 2 1,-0.3 3,-0.2 -27,-0.1 5,-0.1 0.752 68.4 76.2 -61.6 -25.9 -2.9 26.5 12.1 86 104 A N T 3 S+ 0 0 16 -28,-0.4 -1,-0.3 1,-0.3 -27,-0.2 0.348 100.1 45.3 -78.5 11.7 -0.6 25.0 9.5 87 105 A F S < S+ 0 0 1 -3,-1.7 -1,-0.3 -29,-0.1 -26,-0.0 -0.648 85.1 128.1-146.4 96.3 1.9 24.3 12.3 88 106 A T S >> S- 0 0 0 -3,-0.2 3,-1.8 -2,-0.2 4,-0.6 -0.793 76.6 -87.3-138.5 173.0 0.1 22.8 15.4 89 107 A P G >4 S+ 0 0 16 0, 0.0 3,-1.4 0, 0.0 192,-0.2 0.826 120.2 73.2 -60.7 -23.5 0.4 19.9 17.8 90 108 A Y G 34 S+ 0 0 103 190,-1.5 191,-0.1 1,-0.3 -4,-0.1 0.872 91.0 54.8 -50.2 -41.0 -1.7 18.1 15.1 91 109 A H G <4 S- 0 0 47 -3,-1.8 -1,-0.3 189,-0.2 58,-0.1 0.691 95.3-149.4 -74.1 -15.2 1.3 17.9 12.9 92 110 A A << - 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