==== 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 VIRAL PROTEIN 16-SEP-02 1MQL . COMPND 2 MOLECULE: HEMAGGLUTININ HA1 CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: INFLUENZA A VIRUS; . AUTHOR Y.HA,D.J.STEVENS,J.J.SKEHEL,D.C.WILEY . 1470 6 18 15 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55277.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 958 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 76 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 277 18.8 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 . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 21 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.2 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 . 132 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 298 20.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 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 0 0 3 0 6 0 0 4 2 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 3 RESIDUES PER ALPHA HELIX . 7 10 4 3 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 . 16 12 15 8 5 6 0 0 3 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 . 10 9 4 3 0 3 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 S 0 0 111 0, 0.0 2,-0.2 0, 0.0 461,-0.1 0.000 360.0 360.0 360.0 -60.2 34.4 41.6 180.6 2 10 A T - 0 0 49 460,-0.1 2,-0.3 458,-0.1 458,-0.2 -0.669 360.0-152.1-122.4 178.5 36.3 40.3 177.6 3 11 A A E -A 459 0A 1 456,-1.7 456,-1.2 -2,-0.2 2,-0.4 -0.911 10.3-133.9-145.2 167.9 36.5 41.3 173.9 4 12 A T E -A 458 0A 30 -2,-0.3 342,-0.8 342,-0.3 2,-0.5 -0.965 13.5-164.4-135.4 120.4 37.1 39.5 170.7 5 13 A L E -AB 457 345A 0 452,-2.4 452,-3.8 -2,-0.4 2,-0.4 -0.889 9.1-171.4-106.9 129.0 39.5 40.7 167.9 6 14 A a E -AB 456 344A 24 338,-2.2 338,-1.9 -2,-0.5 2,-0.4 -0.935 10.5-152.3-122.8 140.8 39.3 39.2 164.5 7 15 A L E + B 0 343A 4 448,-2.4 2,-0.2 -2,-0.4 336,-0.2 -0.856 29.2 146.7-107.9 144.3 41.6 39.7 161.4 8 16 A G E - B 0 342A 0 334,-2.4 334,-1.3 -2,-0.4 2,-0.3 -0.834 35.0-124.9-154.8-167.0 40.4 39.2 157.8 9 17 A H E - B 0 341A 0 322,-0.3 324,-2.2 332,-0.3 332,-0.2 -0.914 33.7-100.6-145.0 165.6 40.6 40.2 154.2 10 18 A H B -e 333 0B 24 330,-1.5 305,-0.4 -2,-0.3 2,-0.3 -0.073 27.2-170.5 -84.0-173.0 38.0 41.4 151.7 11 19 A A - 0 0 4 322,-0.6 3,-0.1 325,-0.4 303,-0.1 -0.897 14.9-130.6-160.8 175.7 36.1 39.6 148.9 12 20 A V - 0 0 33 -2,-0.3 3,-0.3 1,-0.2 322,-0.1 -0.882 19.7-114.3-137.8 169.8 33.9 40.9 146.1 13 21 A P S S+ 0 0 127 0, 0.0 2,-0.7 0, 0.0 -1,-0.2 0.993 108.1 16.5 -63.7 -72.4 30.5 40.2 144.5 14 22 A N S S- 0 0 87 -3,-0.1 -3,-0.0 15,-0.1 2,-0.0 -0.898 81.5-174.4-105.7 112.7 31.8 39.0 141.1 15 23 A G - 0 0 19 -2,-0.7 2,-0.4 -3,-0.3 14,-0.2 0.022 25.9-103.3 -86.6-160.4 35.4 38.0 141.1 16 24 A T E -F 28 0C 43 12,-2.7 12,-2.7 14,-0.1 14,-0.2 -0.996 24.9-126.6-133.2 127.5 37.6 37.0 138.2 17 25 A I E -F 27 0C 91 -2,-0.4 2,-0.3 10,-0.2 10,-0.3 -0.482 33.7-176.5 -71.4 143.0 38.7 33.5 137.4 18 26 A V E -F 26 0C 3 8,-2.0 8,-1.2 -2,-0.2 2,-0.4 -0.975 23.3-126.2-142.9 154.8 42.5 33.0 137.0 19 27 A K + 0 0 73 288,-0.4 5,-0.2 -2,-0.3 404,-0.2 -0.839 33.2 162.3-102.0 134.8 45.0 30.3 136.0 20 28 A T - 0 0 1 3,-3.1 3,-0.2 -2,-0.4 401,-0.2 -0.478 55.9 -80.0-128.8-158.4 48.0 29.4 138.3 21 29 A I S S+ 0 0 18 399,-0.5 844,-0.2 1,-0.2 3,-0.1 0.630 129.8 34.7 -87.7 -12.7 50.4 26.5 138.6 22 30 A T S S+ 0 0 8 1,-0.2 2,-0.3 398,-0.1 840,-0.2 0.204 122.5 39.5-125.2 16.3 47.9 24.4 140.6 23 31 A D - 0 0 33 -3,-0.2 -3,-3.1 838,-0.1 -1,-0.2 -0.933 46.9-162.3-162.1 137.9 44.6 25.5 138.9 24 32 A D S S+ 0 0 84 1,-0.3 2,-0.3 -2,-0.3 -5,-0.1 0.455 98.9 35.6 -96.7 -4.3 43.5 26.3 135.3 25 33 A Q S S+ 0 0 122 2,-0.0 -1,-0.3 -8,-0.0 2,-0.3 -0.897 70.1 142.5-151.5 114.7 40.6 28.0 137.1 26 34 A I E -F 18 0C 18 -8,-1.2 -8,-2.0 -2,-0.3 2,-0.2 -0.888 42.1-122.2-157.5 123.4 40.7 29.8 140.4 27 35 A E E +F 17 0C 65 -2,-0.3 287,-0.5 -10,-0.3 2,-0.3 -0.438 28.5 178.2 -73.1 135.5 38.9 33.0 141.4 28 36 A V E -F 16 0C 0 -12,-2.7 -12,-2.7 285,-0.3 285,-0.2 -0.811 43.4-107.6-124.6 165.0 40.8 36.1 142.6 29 37 A T S S- 0 0 15 283,-2.1 2,-0.3 -2,-0.3 284,-0.1 0.757 93.6 -18.7 -68.4 -23.9 39.3 39.5 143.6 30 38 A N + 0 0 77 282,-0.4 280,-2.3 -14,-0.2 281,-0.4 -0.960 57.5 179.3-176.3 160.7 40.6 41.0 140.4 31 39 A A - 0 0 16 278,-0.3 2,-0.3 -2,-0.3 278,-0.2 -0.822 20.5-124.1-151.8-170.9 42.9 40.8 137.4 32 40 A T - 0 0 55 276,-0.5 276,-2.7 -2,-0.2 2,-0.1 -0.986 27.1-112.3-150.7 135.7 43.9 42.6 134.1 33 41 A E B -G 307 0D 31 -2,-0.3 274,-0.2 274,-0.2 3,-0.1 -0.356 21.7-175.9 -67.2 146.3 44.1 41.4 130.4 34 42 A L + 0 0 5 272,-1.0 252,-2.5 250,-0.1 2,-0.7 0.384 62.9 82.2-121.7 -1.9 47.4 41.0 128.7 35 43 A V E -h 286 0E 1 271,-0.2 2,-0.5 250,-0.1 252,-0.3 -0.850 68.1-149.3-113.2 97.3 46.2 40.1 125.2 36 44 A Q E +h 287 0E 15 250,-3.0 252,-2.4 -2,-0.7 253,-0.5 -0.491 30.4 163.9 -59.5 113.0 45.2 43.0 123.0 37 45 A S + 0 0 72 -2,-0.5 2,-0.4 250,-0.2 -1,-0.2 0.388 44.4 69.4-119.4 3.7 42.5 41.3 121.0 38 46 A S - 0 0 84 243,-0.1 2,-0.3 3,-0.0 251,-0.1 -0.945 54.8-166.4-127.8 145.8 40.6 44.2 119.4 39 47 A S - 0 0 33 -2,-0.4 241,-0.2 241,-0.1 239,-0.1 -0.919 29.6-128.2-127.9 154.7 41.4 46.8 116.8 40 48 A T - 0 0 108 239,-1.1 238,-0.1 -2,-0.3 -1,-0.1 0.886 45.9-122.9 -65.4 -38.6 39.8 50.0 115.7 41 49 A G S S+ 0 0 31 238,-0.5 2,-0.3 1,-0.4 237,-0.2 0.504 81.2 86.3 103.9 11.4 39.8 48.8 112.1 42 50 A K S S- 0 0 33 237,-0.3 237,-3.3 222,-0.2 2,-0.6 -0.982 74.9-123.5-142.9 148.6 41.8 51.7 110.8 43 51 A I - 0 0 1 222,-2.5 224,-0.5 235,-0.3 226,-0.1 -0.839 31.2-122.6 -98.7 118.4 45.4 52.6 110.5 44 52 A b - 0 0 8 -2,-0.6 4,-0.2 229,-0.2 224,-0.2 -0.337 18.3-125.1 -61.5 135.5 46.5 55.8 112.3 45 53 A N > - 0 0 58 222,-1.4 5,-0.7 2,-0.1 -1,-0.2 0.567 67.8-111.4 -59.4 -9.3 48.2 58.2 110.0 46 54 A N B 5 -j 270 0F 59 223,-0.8 225,-1.9 1,-0.2 223,-0.1 -0.960 58.0-144.3-174.9-173.7 51.2 58.5 112.2 47 55 A P T 5S+ 0 0 57 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 -0.979 117.1 68.6 -60.5 1.2 53.7 58.9 114.0 48 56 A H T 5S- 0 0 15 223,-0.3 2,-0.8 -4,-0.2 223,-0.1 -0.777 93.8-119.9 -95.4 128.5 54.6 56.7 111.1 49 57 A R T 5 - 0 0 59 -2,-0.5 28,-3.5 -3,-0.1 29,-2.0 -0.502 40.2-165.3 -66.0 104.6 54.7 58.2 107.6 50 58 A I E < -k 78 0G 26 -2,-0.8 2,-0.4 -5,-0.7 29,-0.2 -0.791 12.4-165.0-100.8 141.2 52.1 56.0 105.9 51 59 A L E -k 79 0G 21 27,-1.5 29,-2.9 -2,-0.4 2,-0.8 -0.972 11.0-147.9-128.6 115.2 51.7 55.8 102.1 52 60 A D E -k 80 0G 20 -2,-0.4 3,-0.2 27,-0.2 29,-0.1 -0.729 0.8-159.4 -85.6 108.5 48.5 54.3 100.6 53 61 A G > - 0 0 0 27,-2.1 2,-2.7 -2,-0.8 3,-2.2 0.688 20.0-172.5 -59.6 -19.3 49.5 52.6 97.4 54 62 A R T 3 S- 0 0 164 26,-0.5 -1,-0.2 1,-0.3 30,-0.2 -0.271 74.3 -14.9 60.5 -67.3 45.8 52.8 96.4 55 63 A A T 3 S+ 0 0 26 -2,-2.7 31,-2.0 -3,-0.2 2,-0.4 0.075 120.8 96.3-150.8 18.8 45.8 50.8 93.2 56 64 A c < - 0 0 3 -3,-2.2 2,-0.4 29,-0.2 26,-0.3 -0.935 64.8-139.4-119.8 139.6 49.5 50.8 92.8 57 65 A T > - 0 0 21 -2,-0.4 4,-2.7 29,-0.3 5,-0.2 -0.789 29.8-115.9 -95.0 137.7 52.0 48.1 93.8 58 66 A L H > S+ 0 0 0 -2,-0.4 4,-1.4 1,-0.3 -1,-0.1 0.690 120.7 50.1 -45.4 -19.1 55.2 49.4 95.2 59 67 A I H > S+ 0 0 0 2,-0.2 4,-3.0 3,-0.1 5,-0.3 0.918 107.3 49.9 -84.7 -50.5 56.8 47.7 92.1 60 68 A D H >>S+ 0 0 0 2,-0.2 5,-2.4 1,-0.2 4,-2.0 0.876 112.9 50.0 -53.1 -40.9 54.4 49.4 89.6 61 69 A A H <5S+ 0 0 7 -4,-2.7 3,-0.4 3,-0.2 -1,-0.2 0.988 110.5 48.2 -61.5 -59.4 55.2 52.7 91.3 62 70 A L H <5S+ 0 0 2 -4,-1.4 -2,-0.2 1,-0.3 -1,-0.2 0.890 115.2 45.0 -45.9 -50.5 59.0 52.1 91.1 63 71 A L H <5S- 0 0 1 -4,-3.0 79,-1.8 78,-0.1 80,-0.4 0.817 115.4-116.6 -66.5 -34.2 58.8 51.1 87.4 64 72 A G T <5 - 0 0 0 -4,-2.0 77,-2.7 -3,-0.4 -3,-0.2 0.891 35.3-170.8 96.9 49.6 56.5 53.9 86.6 65 73 A D > < - 0 0 0 -5,-2.4 3,-3.3 75,-0.2 4,-0.2 -0.590 36.9-111.3 -70.7 132.0 53.2 52.4 85.5 66 74 A P G > S+ 0 0 21 0, 0.0 3,-2.2 0, 0.0 4,-0.3 0.810 116.1 45.1 -28.7 -69.7 51.2 55.3 84.1 67 75 A H G 3 S+ 0 0 55 1,-0.3 -12,-0.1 2,-0.1 -2,-0.1 0.398 113.5 56.5 -65.1 8.7 48.5 55.5 86.8 68 76 A c G X S+ 0 0 1 -3,-3.3 3,-1.2 -8,-0.2 -1,-0.3 0.209 71.7 96.2-123.0 11.8 51.3 55.1 89.3 69 77 A D G X + 0 0 35 -3,-2.2 3,-2.9 1,-0.3 -2,-0.1 0.751 67.9 80.0 -72.4 -22.2 53.4 58.1 88.4 70 78 A V G 3 S+ 0 0 120 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.763 89.4 55.4 -53.6 -25.0 51.6 60.0 91.1 71 79 A F G X S+ 0 0 14 -3,-1.2 3,-3.2 -18,-0.1 -1,-0.3 0.435 74.8 149.0 -89.8 0.1 54.0 58.2 93.5 72 80 A Q T < S- 0 0 90 -3,-2.9 39,-0.1 1,-0.3 -3,-0.1 -0.095 80.6 -12.3 -44.0 109.2 57.1 59.4 91.7 73 81 A N T 3 S+ 0 0 58 37,-0.4 -1,-0.3 1,-0.1 38,-0.2 0.562 92.8 158.6 74.1 13.3 59.8 59.7 94.4 74 82 A E < - 0 0 80 -3,-3.2 36,-2.2 36,-0.2 2,-0.3 0.026 26.7-147.9 -57.3 173.2 57.4 59.3 97.3 75 83 A T B -M 109 0H 67 34,-0.2 2,-0.3 35,-0.1 34,-0.2 -0.860 16.0-175.8-136.4 170.7 58.9 58.2 100.6 76 84 A W - 0 0 5 32,-1.5 -26,-0.2 -2,-0.3 3,-0.2 -0.959 39.4-157.0-172.1 151.0 57.4 56.2 103.4 77 85 A D S S+ 0 0 46 -28,-3.5 181,-0.7 -2,-0.3 2,-0.3 0.748 105.0 9.9 -94.3 -35.8 57.7 54.7 106.9 78 86 A L E S-kl 50 258G 1 -29,-2.0 -27,-1.5 179,-0.2 -1,-0.2 -0.768 71.8-154.4-149.9 100.5 55.2 52.1 105.9 79 87 A F E -kl 51 259G 0 179,-2.4 181,-2.5 -2,-0.3 2,-0.5 -0.501 14.8-152.8 -71.0 138.5 53.9 51.5 102.4 80 88 A V E -kl 52 260G 0 -29,-2.9 -27,-2.1 179,-0.2 -26,-0.5 -0.905 5.1-159.8-121.9 106.0 50.4 49.9 102.3 81 89 A E E - l 0 261G 18 179,-2.0 181,-1.3 -2,-0.5 2,-0.3 -0.650 12.5-139.5 -85.9 137.7 49.4 47.8 99.3 82 90 A R > - 0 0 27 -2,-0.3 3,-1.3 -26,-0.3 181,-0.1 -0.679 15.4-126.8 -98.2 149.8 45.8 47.2 98.6 83 91 A S T 3 S+ 0 0 99 -2,-0.3 -1,-0.1 1,-0.3 180,-0.1 0.614 109.5 54.1 -66.3 -14.0 44.1 44.0 97.5 84 92 A N T 3 S+ 0 0 109 -30,-0.2 -1,-0.3 -28,-0.1 -29,-0.1 0.528 77.9 120.1-101.0 -5.4 42.5 45.8 94.6 85 93 A A < - 0 0 24 -3,-1.3 2,-0.3 -29,-0.1 -29,-0.2 -0.050 41.5-175.4 -52.4 162.3 45.6 47.4 93.1 86 94 A F - 0 0 102 -31,-2.0 2,-0.4 -29,-0.0 -29,-0.3 -0.948 24.9-122.8-154.4 172.2 46.4 46.4 89.5 87 95 A S + 0 0 35 -2,-0.3 -31,-0.0 -31,-0.1 0, 0.0 -0.971 25.4 167.0-122.7 137.8 48.9 46.8 86.6 88 96 A N + 0 0 57 -2,-0.4 44,-0.3 2,-0.1 2,-0.1 0.143 49.7 87.7-138.5 21.6 47.9 48.2 83.2 89 97 A d S S- 0 0 1 1,-0.3 42,-0.2 42,-0.2 3,-0.1 -0.356 94.8 -37.0-104.3-170.0 51.2 48.9 81.5 90 98 A Y S S- 0 0 3 -2,-0.1 -1,-0.3 1,-0.1 2,-0.2 -0.107 76.7 -92.7 -50.6 145.5 53.2 46.5 79.3 91 99 A P + 0 0 4 0, 0.0 131,-1.4 0, 0.0 2,-0.3 -0.429 56.5 177.8 -64.1 126.9 53.3 42.8 80.5 92 100 A Y E -n 222 0I 43 129,-0.2 2,-0.3 -2,-0.2 131,-0.2 -0.854 24.3-162.1-132.1 170.0 56.2 42.1 82.8 93 101 A D E -n 223 0I 31 129,-2.7 131,-2.0 -2,-0.3 600,-0.1 -0.954 7.2-160.1-153.2 123.8 57.9 39.5 84.9 94 102 A I > - 0 0 11 -2,-0.3 3,-0.7 129,-0.2 4,-0.2 -0.913 15.8-138.7-115.1 111.8 60.5 39.9 87.6 95 103 A P T 3 S+ 0 0 55 0, 0.0 5,-0.1 0, 0.0 -2,-0.0 -0.454 96.8 12.8 -63.7 133.5 62.7 37.0 88.7 96 104 A D T 3> S+ 0 0 83 -2,-0.1 4,-1.7 3,-0.1 5,-0.1 0.981 79.0 167.0 57.4 57.5 62.9 37.2 92.5 97 105 A Y H <> S+ 0 0 78 -3,-0.7 4,-2.3 2,-0.2 5,-0.4 0.953 72.6 58.7 -63.4 -53.2 60.1 39.7 92.6 98 106 A A H > S+ 0 0 39 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.893 105.1 50.2 -44.1 -50.2 59.8 39.1 96.4 99 107 A S H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.926 112.4 44.6 -60.1 -47.8 63.4 40.2 96.8 100 108 A L H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 5,-0.3 0.996 112.2 50.8 -59.0 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