==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN/IMMUNE SYSTEM 25-JUN-12 4FQY . COMPND 2 MOLECULE: HEMAGGLUTININ HA1; . SOURCE 2 ORGANISM_SCIENTIFIC: INFLUENZA A VIRUS; . AUTHOR D.C.EKIERT,C.DREYFUS,I.A.WILSON . 912 7 10 9 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41386.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 582 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 267 29.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 78 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 114 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.4 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 2 0 1 1 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 3 4 2 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 PARALLEL BRIDGES PER LADDER . 9 9 12 7 2 12 1 1 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 . 4 3 6 3 1 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 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 9 A P 0 0 124 0, 0.0 2,-0.2 0, 0.0 461,-0.1 0.000 360.0 360.0 360.0 106.3 14.8 73.8 -63.0 2 10 A G - 0 0 38 458,-0.1 2,-0.3 460,-0.1 461,-0.2 -0.752 360.0-105.1-161.2-149.9 16.9 70.8 -62.0 3 11 A A E -A 459 0A 7 456,-2.0 456,-2.7 -2,-0.2 2,-0.4 -0.926 14.1-130.6-151.2 170.7 18.2 68.8 -59.1 4 12 A T E -AB 458 346A 43 342,-2.2 342,-2.2 -2,-0.3 2,-0.4 -0.990 13.4-167.9-130.2 139.5 21.4 68.1 -57.1 5 13 A L E -AB 457 345A 0 452,-2.2 452,-3.0 -2,-0.4 2,-0.4 -0.981 10.2-166.7-131.2 114.3 22.8 64.7 -56.3 6 14 A a E -AB 456 344A 28 338,-3.6 338,-2.4 -2,-0.4 2,-0.3 -0.865 8.8-147.7-106.6 137.3 25.5 64.5 -53.7 7 15 A L E + B 0 343A 4 448,-3.1 2,-0.3 -2,-0.4 336,-0.2 -0.782 31.9 147.6 -98.6 145.3 27.8 61.5 -53.0 8 16 A G E - B 0 342A 0 334,-2.2 334,-2.3 -2,-0.3 2,-0.3 -0.939 34.0-128.9-159.8-175.7 29.0 60.9 -49.5 9 17 A H E - B 0 341A 0 322,-0.3 324,-2.9 -2,-0.3 332,-0.3 -0.914 33.3 -95.1-141.7 162.1 30.0 58.4 -46.8 10 18 A H B -e 333 0B 18 330,-2.3 305,-0.3 -2,-0.3 2,-0.3 -0.217 33.1-179.0 -77.6 170.5 29.1 57.8 -43.2 11 19 A A - 0 0 4 322,-1.0 325,-0.1 325,-0.3 303,-0.1 -0.937 15.1-140.3-155.4 166.4 30.8 59.0 -40.0 12 20 A V - 0 0 47 -2,-0.3 3,-0.2 1,-0.1 320,-0.1 -0.918 31.5-107.3-130.8 159.1 30.2 58.6 -36.2 13 21 A P S S+ 0 0 103 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.887 106.1 4.1 -58.7 -39.4 30.5 61.1 -33.4 14 22 A N S S+ 0 0 128 15,-0.1 -3,-0.0 302,-0.0 2,-0.0 -0.961 72.5 178.3-146.0 131.2 33.7 59.4 -32.1 15 23 A G - 0 0 17 -2,-0.3 2,-0.4 -3,-0.2 14,-0.2 0.168 36.1 -75.9-100.9-138.6 35.6 56.5 -33.7 16 24 A T E -F 28 0C 39 12,-2.5 12,-2.9 14,-0.1 2,-0.4 -0.969 33.3-122.4-132.1 144.0 38.8 54.8 -32.8 17 25 A L E +F 27 0C 82 -2,-0.4 2,-0.3 10,-0.2 10,-0.2 -0.728 35.0 171.5 -90.7 133.5 42.4 55.8 -33.1 18 26 A V E -F 26 0C 1 8,-2.4 8,-2.3 -2,-0.4 2,-0.3 -0.875 28.9-113.3-131.3 169.1 44.8 53.5 -35.1 19 27 A K + 0 0 66 288,-0.4 404,-0.2 -2,-0.3 5,-0.2 -0.789 31.9 174.6-105.0 146.7 48.4 53.6 -36.4 20 28 A T - 0 0 13 3,-3.0 401,-0.2 -2,-0.3 400,-0.2 -0.645 49.6 -85.8-130.8-169.7 49.4 53.7 -40.0 21 29 A I S S+ 0 0 92 399,-0.7 400,-0.1 -2,-0.2 399,-0.1 0.869 128.2 26.7 -66.1 -36.9 52.6 54.1 -42.0 22 30 A T S S+ 0 0 96 398,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.585 119.5 55.0-106.7 -14.1 52.4 57.9 -41.8 23 31 A D - 0 0 65 1,-0.1 -3,-3.0 397,-0.1 3,-0.2 -0.985 52.5-159.2-130.4 132.6 50.5 58.5 -38.7 24 32 A D S S+ 0 0 112 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.777 94.2 15.4 -72.7 -26.6 51.0 57.4 -35.1 25 33 A Q + 0 0 97 -6,-0.1 2,-0.3 -8,-0.0 -1,-0.3 -0.901 69.8 158.5-151.7 119.2 47.3 58.1 -34.4 26 34 A I E -F 18 0C 22 -8,-2.3 -8,-2.4 -2,-0.3 2,-0.5 -0.998 37.5-115.1-142.5 142.7 44.5 58.6 -36.9 27 35 A E E +F 17 0C 44 -2,-0.3 287,-2.5 -10,-0.2 2,-0.2 -0.668 33.3 172.8 -89.1 126.1 40.7 58.2 -36.4 28 36 A V E -FG 16 313C 0 -12,-2.9 -12,-2.5 -2,-0.5 285,-0.3 -0.755 43.5-109.4-117.5 169.9 38.7 55.5 -38.2 29 37 A T S S- 0 0 19 283,-2.7 2,-0.3 -2,-0.2 284,-0.1 0.796 93.5 -6.3 -72.5 -24.7 35.1 54.5 -37.7 30 38 A N + 0 0 55 282,-0.2 280,-2.9 -14,-0.1 281,-0.6 -0.982 60.0 177.6-164.3 153.8 35.9 51.1 -36.2 31 39 A A E -H 309 0D 17 278,-0.3 2,-0.4 -2,-0.3 278,-0.2 -0.959 19.0-132.9-154.9 170.6 38.8 48.8 -35.4 32 40 A T E -H 308 0D 32 276,-2.1 276,-3.0 -2,-0.3 2,-0.3 -0.969 25.4-112.3-134.7 147.7 39.4 45.5 -33.7 33 41 A E E -H 307 0D 39 -2,-0.4 274,-0.2 274,-0.2 272,-0.0 -0.599 22.7-175.1 -82.3 132.8 42.1 44.5 -31.1 34 42 A L + 0 0 0 272,-2.9 252,-1.9 -2,-0.3 2,-0.6 0.508 63.0 77.7-105.5 -5.0 44.8 42.1 -32.2 35 43 A V E -i 286 0E 1 271,-0.3 2,-0.7 250,-0.1 252,-0.3 -0.934 69.6-145.0-109.5 117.6 46.5 41.6 -28.9 36 44 A Q E +i 287 0E 11 250,-2.8 252,-2.4 -2,-0.6 253,-0.5 -0.727 29.5 164.8 -75.5 117.8 45.0 39.4 -26.3 37 45 A S + 0 0 73 -2,-0.7 2,-0.3 250,-0.2 -1,-0.1 0.402 47.0 64.0-119.4 -0.2 45.9 41.1 -23.0 38 46 A S - 0 0 72 243,-0.1 2,-0.3 2,-0.0 251,-0.1 -0.905 49.5-172.6-127.5 156.2 43.6 39.4 -20.5 39 47 A S - 0 0 38 -2,-0.3 241,-0.2 241,-0.1 239,-0.0 -0.967 33.4-126.8-135.5 152.2 43.1 36.0 -18.9 40 48 A T - 0 0 110 239,-0.7 3,-0.1 -2,-0.3 238,-0.1 0.717 50.3-120.0 -63.2 -25.5 40.4 34.6 -16.6 41 49 A G S S+ 0 0 28 238,-0.5 2,-0.4 1,-0.3 237,-0.1 0.521 79.6 103.2 94.0 6.6 43.2 33.5 -14.4 42 50 A K - 0 0 82 237,-0.3 237,-2.5 222,-0.1 2,-0.5 -0.968 69.0-128.9-126.1 140.9 42.2 29.8 -14.6 43 51 A I E -k 266 0F 0 222,-2.6 224,-2.0 -2,-0.4 2,-0.3 -0.765 28.5-131.2 -83.6 121.9 43.6 27.0 -16.6 44 52 A b E -k 267 0F 9 -2,-0.5 4,-0.3 229,-0.2 224,-0.2 -0.610 3.3-144.6 -75.6 133.7 40.9 25.1 -18.5 45 53 A N E + 0 0 57 222,-2.2 5,-0.4 -2,-0.3 225,-0.1 0.398 63.6 105.7 -82.7 2.0 40.9 21.3 -18.1 46 54 A N E S+k 270 0F 83 223,-1.2 225,-2.8 221,-0.2 -2,-0.1 -0.984 76.3 1.9-134.6 150.8 39.8 20.7 -21.7 47 55 A P S S+ 0 0 58 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -1.000 119.1 62.3 -88.5 -6.2 40.7 19.9 -24.4 48 56 A H S S- 0 0 13 223,-0.4 2,-0.8 -4,-0.3 223,-0.1 -0.539 87.3-114.0 -82.1 145.2 44.3 19.2 -23.1 49 57 A R - 0 0 143 -2,-0.2 28,-2.7 -3,-0.1 29,-2.5 -0.669 37.7-163.5 -78.9 111.8 44.9 16.5 -20.4 50 58 A I E -l 78 0G 28 -2,-0.8 2,-0.5 -5,-0.4 29,-0.2 -0.809 10.9-166.3 -99.8 132.5 46.1 18.5 -17.4 51 59 A L E -l 79 0G 18 27,-2.4 29,-2.8 -2,-0.4 2,-0.6 -0.966 13.0-148.6-118.3 113.8 47.8 16.8 -14.5 52 60 A D E -l 80 0G 41 -2,-0.5 3,-0.1 27,-0.2 29,-0.1 -0.716 2.0-158.3 -82.1 119.4 48.1 19.0 -11.4 53 61 A G > + 0 0 0 27,-2.8 3,-2.5 -2,-0.6 2,-0.2 0.690 21.8 177.8 -72.7 -17.9 51.2 18.1 -9.6 54 62 A I T 3 S- 0 0 66 26,-0.3 28,-0.4 1,-0.3 -1,-0.2 -0.319 73.9 -0.7 50.7-114.0 49.9 19.6 -6.3 55 63 A D T 3 S+ 0 0 58 -2,-0.2 31,-2.4 12,-0.1 2,-0.4 0.359 124.2 83.1 -84.2 4.9 52.6 19.0 -3.7 56 64 A c < - 0 0 3 -3,-2.5 26,-0.3 29,-0.2 2,-0.2 -0.914 63.4-145.5-120.9 138.9 54.9 17.2 -6.2 57 65 A T > - 0 0 27 -2,-0.4 4,-1.9 29,-0.2 5,-0.2 -0.507 37.5-110.6 -79.4 162.6 57.4 18.0 -8.8 58 66 A L H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.892 118.9 53.0 -63.7 -38.3 57.6 15.8 -11.8 59 67 A I H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.912 107.9 49.9 -66.6 -40.4 61.0 14.4 -10.7 60 68 A D H >>S+ 0 0 0 2,-0.2 5,-2.1 1,-0.2 4,-1.7 0.874 112.5 47.9 -64.2 -34.8 59.7 13.5 -7.3 61 69 A A H <5S+ 0 0 5 -4,-1.9 -2,-0.2 3,-0.2 -1,-0.2 0.930 111.8 51.4 -67.5 -41.8 56.7 11.7 -8.9 62 70 A L H <5S+ 0 0 1 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.956 113.2 42.6 -58.4 -52.6 59.2 10.0 -11.3 63 71 A L H <5S- 0 0 1 -4,-2.7 79,-1.9 -5,-0.1 80,-0.3 0.818 114.3-116.0 -69.1 -31.4 61.5 8.7 -8.5 64 72 A G T <5 - 0 0 0 -4,-1.7 77,-2.0 -5,-0.2 -3,-0.2 0.838 35.6-173.3 95.3 36.9 58.5 7.7 -6.3 65 73 A D >>< - 0 0 1 -5,-2.1 3,-2.3 75,-0.2 4,-0.5 -0.438 38.3-116.7 -47.6 127.7 58.8 9.9 -3.2 66 74 A P G >4 S+ 0 0 23 0, 0.0 3,-1.6 0, 0.0 4,-0.2 0.865 112.8 51.5 -51.6 -42.0 56.0 8.3 -1.1 67 75 A H G 34 S+ 0 0 57 1,-0.3 3,-0.2 2,-0.1 -12,-0.1 0.637 112.8 49.4 -72.7 -6.2 53.7 11.4 -1.0 68 76 A c G X4 S+ 0 0 0 -3,-2.3 3,-2.0 -8,-0.2 -1,-0.3 0.407 79.4 97.3-103.8 0.6 54.0 11.6 -4.8 69 77 A D G X< + 0 0 22 -3,-1.6 3,-1.8 -4,-0.5 -1,-0.1 0.621 63.8 80.3 -70.2 -9.7 53.2 7.9 -5.5 70 78 A V G 3 S+ 0 0 119 1,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.634 88.6 60.4 -66.1 -11.9 49.6 8.8 -6.2 71 79 A F G X S+ 0 0 14 -3,-2.0 3,-2.2 -10,-0.1 -1,-0.3 0.375 73.7 138.0 -94.8 4.3 51.1 9.8 -9.6 72 80 A Q T < S- 0 0 81 -3,-1.8 39,-0.1 1,-0.3 -10,-0.1 -0.254 80.3 -1.8 -54.7 130.4 52.4 6.3 -10.4 73 81 A N T 3 S+ 0 0 85 37,-0.9 -1,-0.3 1,-0.2 38,-0.2 0.608 96.7 152.4 65.2 17.1 51.7 5.5 -14.1 74 82 A E < - 0 0 68 -3,-2.2 36,-2.7 36,-0.2 2,-0.3 -0.326 27.8-157.9 -77.3 161.5 50.0 8.8 -14.7 75 83 A T B +N 109 0H 46 34,-0.2 2,-0.3 35,-0.1 34,-0.2 -0.902 12.4 174.1-133.2 163.0 49.9 10.5 -18.1 76 84 A W - 0 0 4 32,-1.8 -26,-0.2 -2,-0.3 3,-0.2 -0.986 38.9-150.5-161.2 154.1 49.4 14.1 -19.2 77 85 A D S S+ 0 0 51 -28,-2.7 181,-2.5 1,-0.3 2,-0.4 0.756 104.7 18.3 -86.9 -45.2 49.4 16.5 -22.1 78 86 A L E S-lm 50 258G 1 -29,-2.5 -27,-2.4 179,-0.2 2,-0.4 -0.960 70.9-158.2-129.5 119.2 50.5 19.2 -19.6 79 87 A F E -lm 51 259G 0 179,-2.1 181,-2.4 -2,-0.4 2,-0.6 -0.802 15.2-151.0 -89.1 129.9 52.0 18.6 -16.2 80 88 A V E -lm 52 260G 0 -29,-2.8 -27,-2.8 -2,-0.4 2,-0.5 -0.906 5.3-157.5-109.3 111.3 51.5 21.6 -13.9 81 89 A E E - m 0 261G 13 179,-2.7 181,-2.1 -2,-0.6 2,-0.3 -0.801 10.3-146.9 -90.4 132.5 54.1 22.2 -11.2 82 90 A R > - 0 0 23 -2,-0.5 3,-1.8 -28,-0.4 181,-0.1 -0.688 18.8-128.1 -98.9 146.9 53.1 24.2 -8.2 83 91 A S T 3 S+ 0 0 97 -2,-0.3 -1,-0.1 1,-0.3 180,-0.1 0.741 107.6 63.3 -64.8 -21.4 55.3 26.5 -6.1 84 92 A K T 3 S+ 0 0 122 -30,-0.2 -1,-0.3 -28,-0.1 -29,-0.1 0.444 74.7 124.3 -82.6 0.3 54.1 24.7 -3.0 85 93 A A < - 0 0 25 -3,-1.8 2,-0.3 -29,-0.1 -29,-0.2 -0.259 38.3-177.9 -60.5 149.0 55.7 21.4 -4.0 86 94 A F - 0 0 93 -31,-2.4 2,-0.3 -29,-0.1 -29,-0.2 -0.982 24.4-125.3-146.4 153.5 58.1 19.8 -1.6 87 95 A S + 0 0 40 -2,-0.3 -31,-0.0 -31,-0.1 -27,-0.0 -0.745 22.9 175.3 -92.9 147.1 60.4 16.7 -1.4 88 96 A N + 0 0 77 -2,-0.3 44,-0.2 2,-0.1 2,-0.2 -0.039 51.4 70.7-146.0 42.9 60.1 14.3 1.5 89 97 A d S S- 0 0 1 1,-0.2 42,-0.1 42,-0.1 43,-0.1 -0.421 96.8 -26.4-137.3-155.4 62.4 11.4 0.9 90 98 A Y S S- 0 0 3 -2,-0.2 -1,-0.2 41,-0.1 2,-0.2 -0.421 75.8-104.7 -66.5 137.4 66.1 10.8 0.8 91 99 A P + 0 0 5 0, 0.0 131,-1.6 0, 0.0 2,-0.3 -0.480 56.3 163.4 -68.8 134.9 68.0 14.0 -0.1 92 100 A Y E -o 222 0I 40 129,-0.2 2,-0.3 -2,-0.2 131,-0.2 -0.898 30.0-152.1-144.7 161.2 69.2 13.9 -3.6 93 101 A D E -o 223 0I 75 129,-2.1 131,-2.4 -2,-0.3 128,-0.0 -0.958 10.7-147.1-134.3 162.2 70.5 15.8 -6.6 94 102 A V > - 0 0 12 -2,-0.3 3,-1.6 129,-0.2 4,-0.2 -0.947 16.4-137.3-127.4 105.1 70.2 15.2 -10.3 95 103 A P T 3 S+ 0 0 49 0, 0.0 5,-0.1 0, 0.0 -2,-0.0 -0.446 100.1 14.5 -54.7 133.6 73.1 16.4 -12.4 96 104 A D T >> S+ 0 0 102 -2,-0.1 4,-1.9 3,-0.1 3,-0.7 0.908 80.8 167.7 57.3 42.2 71.4 18.0 -15.4 97 105 A Y H <> S+ 0 0 77 -3,-1.6 4,-2.6 1,-0.2 5,-0.3 0.885 71.1 59.3 -45.4 -45.4 68.1 18.0 -13.5 98 106 A A H 3> S+ 0 0 55 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.876 105.1 48.0 -61.8 -37.2 66.6 20.3 -16.2 99 107 A S H <> S+ 0 0 49 -3,-0.7 4,-2.4 2,-0.2 -1,-0.2 0.888 111.7 47.8 -71.8 -41.0 67.3 17.8 -18.9 100 108 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 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