==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN/DE NOVO PROTEIN 14-MAR-11 3R2X . COMPND 2 MOLECULE: HEMAGGLUTININ; . SOURCE 2 ORGANISM_SCIENTIFIC: INFLUENZA A VIRUS; . AUTHOR D.C.EKIERT,I.A.WILSON . 575 3 6 5 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27488.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 385 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 101 17.6 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 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 . 43 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 152 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 1 0 3 0 0 1 1 0 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 4 3 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 PARALLEL BRIDGES PER LADDER . 9 5 6 2 0 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 . 4 3 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 11 A D 0 0 56 0, 0.0 462,-3.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 148.2 -46.5 46.0 84.6 2 12 A T E -AB 350 462A 39 348,-2.1 348,-2.6 460,-0.3 2,-0.4 -0.986 360.0-160.5-145.4 151.6 -48.1 45.7 81.2 3 13 A I E -AB 349 461A 3 458,-2.2 458,-2.4 -2,-0.3 2,-0.3 -0.998 17.3-167.5-130.8 136.7 -48.1 44.0 77.8 4 14 A a E -AB 348 460A 15 344,-2.3 344,-1.8 -2,-0.4 2,-0.3 -0.895 15.9-140.3-125.6 147.8 -49.8 45.3 74.6 5 15 A I E +A 347 0A 3 454,-2.8 2,-0.3 -2,-0.3 342,-0.2 -0.827 36.8 152.6 -99.6 146.3 -50.7 44.0 71.1 6 16 A G E -A 346 0A 0 340,-1.8 340,-1.9 -2,-0.3 2,-0.3 -0.954 32.6-121.4-163.3 176.4 -50.2 46.3 68.1 7 17 A Y E -A 345 0A 0 328,-0.4 330,-2.1 -2,-0.3 338,-0.2 -0.948 33.7 -91.7-138.9 158.7 -49.4 46.5 64.4 8 18 A H B +e 337 0B 6 336,-2.8 313,-0.3 -2,-0.3 2,-0.3 -0.165 38.6 174.4 -71.0 149.7 -46.9 48.0 62.2 9 19 A A + 0 0 0 328,-1.4 2,-0.2 331,-0.2 331,-0.1 -0.961 4.1 172.9-141.0 157.5 -47.2 51.5 60.8 10 20 A N - 0 0 25 -2,-0.3 328,-0.1 2,-0.1 329,-0.1 -0.801 49.0 -87.0-146.8-164.9 -44.6 53.5 58.7 11 21 A N S S+ 0 0 157 -2,-0.2 2,-0.0 327,-0.1 16,-0.0 0.203 72.5 140.4 -96.0 15.7 -44.2 56.7 56.7 12 22 A S - 0 0 23 1,-0.1 -2,-0.1 15,-0.1 16,-0.1 -0.350 35.2-169.5 -55.4 137.1 -45.4 55.0 53.5 13 23 A T + 0 0 118 14,-0.1 -1,-0.1 12,-0.1 14,-0.1 0.406 40.7 130.7-109.2 -2.3 -47.7 57.2 51.4 14 24 A D - 0 0 60 12,-0.2 12,-2.2 13,-0.1 2,-0.3 -0.301 39.8-163.1 -52.1 130.7 -48.9 54.4 49.0 15 25 A T E -F 25 0C 35 10,-0.2 2,-0.3 12,-0.0 10,-0.3 -0.889 9.1-173.8-118.5 149.9 -52.7 54.4 48.6 16 26 A V E -F 24 0C 0 8,-2.9 8,-3.2 -2,-0.3 2,-0.4 -0.930 21.9-120.7-132.8 159.4 -54.9 51.7 47.2 17 27 A D - 0 0 60 296,-0.4 2,-0.3 -2,-0.3 5,-0.2 -0.785 25.4-174.2 -98.3 144.3 -58.6 51.5 46.4 18 28 A T - 0 0 6 3,-3.0 407,-0.2 -2,-0.4 406,-0.1 -0.838 40.5-104.7-124.6 172.3 -60.9 49.0 48.1 19 29 A V S S+ 0 0 82 405,-0.8 3,-0.1 -2,-0.3 406,-0.1 0.772 120.9 41.9 -68.7 -26.2 -64.6 48.3 47.3 20 30 A L S S+ 0 0 133 1,-0.2 2,-0.3 404,-0.2 -1,-0.2 0.629 126.8 13.1 -95.7 -19.8 -65.7 50.1 50.5 21 31 A E - 0 0 88 -3,-0.1 -3,-3.0 3,-0.0 3,-0.3 -0.990 64.8-135.1-158.9 152.6 -63.4 53.1 50.3 22 32 A K S S+ 0 0 172 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.1 -0.542 79.7 21.7-101.0 160.5 -61.0 54.9 47.9 23 33 A N S S+ 0 0 116 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.886 75.2 175.6 52.3 51.6 -57.6 56.3 48.4 24 34 A V E -F 16 0C 4 -8,-3.2 -8,-2.9 -3,-0.3 2,-0.4 -0.852 27.7-131.1 -89.4 126.6 -56.7 54.1 51.4 25 35 A T E -F 15 0C 49 -2,-0.5 295,-2.1 -10,-0.3 2,-0.3 -0.691 30.6-177.2 -81.1 129.0 -53.1 54.5 52.7 26 36 A V B -G 319 0D 0 -12,-2.2 293,-0.2 -2,-0.4 -12,-0.2 -0.823 34.4-123.1-122.4 166.5 -51.4 51.1 53.3 27 37 A T S S+ 0 0 1 291,-2.6 2,-0.3 -2,-0.3 -13,-0.1 0.790 92.9 3.7 -85.6 -25.3 -48.0 50.1 54.7 28 38 A H + 0 0 23 290,-0.2 289,-2.6 -16,-0.1 288,-2.1 -0.977 68.8 159.8-152.2 152.6 -46.8 48.1 51.6 29 39 A S E -H 315 0E 18 -2,-0.3 2,-0.4 286,-0.3 286,-0.2 -0.977 27.2-127.3-164.0 169.4 -48.3 47.4 48.2 30 40 A V E -H 314 0E 10 284,-2.4 284,-2.5 -2,-0.3 2,-0.5 -0.953 17.4-131.2-128.6 138.5 -47.3 46.3 44.7 31 41 A N E -H 313 0E 42 -2,-0.4 282,-0.2 282,-0.2 3,-0.1 -0.767 19.3-177.6 -84.3 132.0 -48.1 47.9 41.4 32 42 A L + 0 0 0 280,-3.2 260,-1.8 -2,-0.5 2,-0.6 0.415 61.3 80.6-106.3 1.4 -49.5 45.4 38.9 33 43 A L E -i 292 0F 0 279,-0.5 2,-0.5 258,-0.1 260,-0.2 -0.896 64.1-154.3-119.5 106.4 -49.7 47.9 36.0 34 44 A E E +i 293 0F 45 258,-2.6 260,-1.5 -2,-0.6 261,-0.3 -0.598 22.6 166.0 -74.4 125.2 -46.7 48.8 33.9 35 45 A D + 0 0 83 -2,-0.5 2,-0.3 258,-0.2 -1,-0.1 0.229 46.2 82.7-128.5 21.5 -47.4 52.3 32.5 36 46 A S + 0 0 72 251,-0.0 2,-0.3 2,-0.0 251,-0.2 -0.916 47.5 177.2-129.1 141.3 -43.9 53.3 31.2 37 47 A H - 0 0 80 -2,-0.3 249,-0.2 249,-0.1 248,-0.0 -0.966 36.7-118.2-141.1 164.2 -42.0 52.6 28.0 38 48 A N - 0 0 69 247,-1.9 246,-0.1 -2,-0.3 248,-0.1 0.244 37.5-130.4 -91.9 7.7 -38.7 53.6 26.5 39 49 A G S S+ 0 0 27 246,-0.3 2,-0.2 1,-0.1 245,-0.1 0.383 72.6 99.9 65.1 4.8 -40.0 55.4 23.4 40 50 A K S S- 0 0 65 230,-0.1 245,-0.7 245,-0.1 2,-0.5 -0.672 72.6-119.4-116.6 165.2 -37.7 53.5 21.0 41 51 A L E -k 272 0G 0 230,-2.2 232,-2.6 -2,-0.2 2,-0.2 -0.939 42.7-174.8-103.5 129.5 -38.1 50.5 18.6 42 52 A b E - 0 0 0 -2,-0.5 234,-0.2 230,-0.2 232,-0.1 -0.544 26.1 -86.9-123.9 174.8 -35.8 47.6 19.5 43 53 A K E -k 276 0G 46 232,-2.2 234,-2.2 -2,-0.2 2,-0.4 -0.429 30.3-152.7 -75.8 158.4 -34.5 44.2 18.6 44 54 A L B > S-L 47 0H 11 3,-1.9 3,-2.0 232,-0.2 234,-0.1 -0.997 84.3 -0.9-130.5 132.5 -36.2 41.0 19.7 45 54AA K T 3 S- 0 0 160 232,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.823 131.5 -67.4 55.6 29.6 -34.2 37.8 20.1 46 55 A G T 3 S+ 0 0 46 231,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.660 107.6 125.9 68.3 16.3 -31.5 40.2 19.0 47 56 A I B < -L 44 0H 67 -3,-2.0 -3,-1.9 -5,-0.1 -1,-0.2 -0.909 59.1-127.9-109.6 135.2 -32.8 40.6 15.5 48 57 A A - 0 0 44 -2,-0.5 29,-1.0 -5,-0.2 30,-0.2 -0.486 26.4-111.9 -79.6 154.0 -33.4 44.1 14.3 49 58 A P - 0 0 16 0, 0.0 2,-0.7 0, 0.0 30,-0.2 -0.301 29.6-107.5 -77.8 162.4 -36.8 45.0 12.9 50 59 A L E -m 79 0I 17 28,-3.4 30,-3.3 24,-0.0 2,-0.7 -0.888 30.1-156.9 -92.3 115.8 -37.3 45.9 9.2 51 60 A Q E -m 80 0I 65 -2,-0.7 30,-0.1 28,-0.2 28,-0.1 -0.817 10.7-174.5 -94.1 112.9 -37.9 49.6 8.9 52 61 A L E > - 0 0 6 28,-2.3 3,-2.1 -2,-0.7 2,-0.2 0.676 15.7-180.0 -80.2 -23.3 -39.7 50.2 5.7 53 62 A G E 3 +m 81 0I 24 27,-0.6 29,-0.7 1,-0.3 -1,-0.2 -0.326 69.8 0.4 66.7-120.1 -39.6 54.0 6.0 54 63 A K T 3 S+ 0 0 111 -2,-0.2 33,-3.0 31,-0.2 32,-1.2 0.589 122.1 78.4 -83.1 -7.6 -41.2 55.7 3.0 55 64 A c B < -o 87 0J 2 -3,-2.1 27,-0.3 30,-0.2 2,-0.2 -0.573 66.3-149.9 -96.3 159.3 -42.2 52.4 1.3 56 65 A N > - 0 0 30 31,-1.8 4,-2.5 -2,-0.2 5,-0.2 -0.701 40.8 -84.4-114.1-176.4 -45.0 50.2 2.2 57 66 A I H > S+ 0 0 0 1,-0.2 4,-2.1 -2,-0.2 5,-0.2 0.864 129.5 48.3 -56.9 -42.7 -45.3 46.3 1.9 58 67 A A H > S+ 0 0 6 2,-0.2 4,-1.9 1,-0.2 5,-0.3 0.914 112.3 48.4 -60.8 -43.5 -46.4 46.6 -1.7 59 68 A G H >>S+ 0 0 0 28,-0.3 5,-2.6 -3,-0.2 4,-0.8 0.838 112.7 50.2 -67.3 -36.1 -43.5 49.0 -2.6 60 69 A W H <5S+ 0 0 11 -4,-2.5 -2,-0.2 3,-0.2 -1,-0.2 0.947 112.1 42.7 -64.3 -54.3 -41.0 46.7 -0.9 61 70 A L H <5S+ 0 0 0 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.805 117.8 44.9 -71.9 -34.8 -41.9 43.4 -2.5 62 71 A L H <5S- 0 0 0 -4,-1.9 85,-2.2 -5,-0.2 86,-0.4 0.708 111.2-121.3 -74.5 -24.9 -42.3 44.8 -6.1 63 72 A G T <5 - 0 0 3 -4,-0.8 83,-1.8 -5,-0.3 -3,-0.2 0.906 26.4-157.1 76.9 48.8 -39.1 46.8 -5.7 64 73 A N > < - 0 0 3 -5,-2.6 3,-2.3 81,-0.2 -1,-0.1 -0.324 26.4-120.4 -49.5 131.5 -40.5 50.3 -6.2 65 74 A P G > S+ 0 0 1 0, 0.0 3,-0.9 0, 0.0 -1,-0.2 0.760 113.5 65.9 -54.9 -26.1 -37.3 52.2 -7.3 66 75 A E G 3 S+ 0 0 86 1,-0.2 3,-0.2 22,-0.1 -12,-0.1 0.400 95.7 61.8 -66.7 -8.7 -37.8 54.5 -4.3 67 76 A c G X + 0 0 6 -3,-2.3 3,-2.1 -8,-0.2 4,-0.3 0.025 56.6 128.3-110.0 21.8 -37.1 51.4 -2.1 68 77 A D G X + 0 0 43 -3,-0.9 3,-1.4 1,-0.3 4,-0.3 0.716 66.6 66.7 -56.6 -28.4 -33.5 50.4 -3.0 69 78 A L G 3 S+ 0 0 159 1,-0.2 3,-0.5 -3,-0.2 -1,-0.3 0.735 98.1 55.3 -57.5 -28.8 -32.4 50.4 0.7 70 79 A L G X S+ 0 0 17 -3,-2.1 3,-1.3 1,-0.2 -1,-0.2 0.579 83.0 89.3 -82.6 -8.3 -34.7 47.5 1.2 71 80 A L T < S+ 0 0 67 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.1 0.797 90.2 44.6 -59.7 -31.2 -33.0 45.5 -1.6 72 81 A T T 3 S+ 0 0 125 -3,-0.5 -1,-0.3 -4,-0.3 2,-0.1 0.508 86.7 118.9 -91.0 -7.2 -30.5 44.0 0.7 73 82 A A < + 0 0 23 -3,-1.3 3,-0.1 1,-0.1 -23,-0.0 -0.407 20.6 148.5 -69.0 137.3 -33.0 43.1 3.5 74 83 A S + 0 0 64 1,-0.4 37,-2.6 -2,-0.1 2,-0.4 0.541 58.5 29.7-143.1 -27.9 -33.4 39.4 4.5 75 83AA S B +P 110 0K 66 35,-0.2 -1,-0.4 -26,-0.1 2,-0.3 -1.000 56.2 159.1-142.6 149.8 -34.3 38.9 8.1 76 84 A W - 0 0 1 33,-1.9 3,-0.1 -2,-0.4 -28,-0.1 -0.963 40.6-132.9-158.2 159.6 -36.1 40.9 10.6 77 85 A S S S- 0 0 14 -29,-1.0 2,-0.3 1,-0.5 187,-0.1 0.763 91.3 -18.8 -91.3 -31.2 -37.9 40.4 13.9 78 86 A Y S S- 0 0 0 185,-0.2 -28,-3.4 -30,-0.2 -1,-0.5 -0.937 71.3-107.8-160.8 172.8 -40.9 42.4 12.8 79 87 A I E -mn 50 265I 0 185,-2.7 187,-2.9 -2,-0.3 2,-0.5 -0.844 23.9-153.4-112.2 138.3 -41.7 45.0 10.1 80 88 A V E -mn 51 266I 0 -30,-3.3 -28,-2.3 -2,-0.4 -27,-0.6 -0.949 8.9-173.9-119.9 114.0 -42.3 48.7 10.8 81 89 A E E -mn 53 267I 14 185,-2.8 187,-2.5 -2,-0.5 2,-0.2 -0.754 14.7-156.5 -95.4 149.3 -44.4 51.0 8.6 82 90 A T > - 0 0 22 -29,-0.7 3,-1.1 -27,-0.3 187,-0.1 -0.526 36.2 -91.6-112.7-175.6 -44.5 54.7 9.3 83 91 A S T 3 S+ 0 0 77 1,-0.2 186,-0.1 -2,-0.2 -29,-0.1 0.700 124.9 52.6 -71.4 -18.1 -46.9 57.6 8.7 84 92 A N T 3 + 0 0 98 -31,-0.1 2,-2.0 -29,-0.1 3,-0.3 0.126 66.7 126.2-104.7 19.3 -45.0 58.3 5.5 85 93 A S < + 0 0 21 -3,-1.1 -30,-0.2 1,-0.2 -31,-0.2 -0.554 28.3 131.1 -78.0 79.6 -45.1 54.8 3.9 86 94 A E + 0 0 145 -2,-2.0 2,-1.1 -32,-1.2 -1,-0.2 0.540 33.4 97.1-110.1 -15.6 -46.5 56.1 0.7 87 95 A N B +o 55 0J 39 -33,-3.0 -31,-1.8 -3,-0.3 -28,-0.3 -0.708 49.3 116.3 -86.2 103.5 -44.3 54.4 -2.0 88 95AA G S S+ 0 0 7 -2,-1.1 2,-0.8 -33,-0.2 -1,-0.1 0.391 74.5 7.4-126.4-112.2 -46.1 51.4 -3.1 89 96 A T - 0 0 45 1,-0.2 -1,-0.2 4,-0.1 4,-0.2 -0.837 59.9-176.9 -82.6 110.4 -47.4 50.8 -6.6 90 97 A d S S+ 0 0 6 -2,-0.8 -1,-0.2 2,-0.1 47,-0.1 0.764 72.9 65.2 -84.2 -22.9 -46.0 53.7 -8.6 91 98 A Y S S- 0 0 11 -3,-0.1 136,-0.1 45,-0.1 130,-0.1 -0.874 104.2-110.3 -93.5 123.7 -47.8 52.6 -11.8 92 99 A P + 0 0 10 0, 0.0 135,-2.1 0, 0.0 2,-0.3 -0.273 68.4 91.6 -64.0 141.1 -51.5 53.1 -11.0 93 100 A G S S- 0 0 25 133,-0.3 2,-0.4 -4,-0.2 135,-0.2 -0.935 72.5 -62.2 164.2-175.8 -53.6 49.9 -10.6 94 101 A D - 0 0 117 -2,-0.3 135,-2.6 133,-0.0 2,-0.8 -0.769 28.7-145.7 -97.5 132.9 -55.0 47.4 -8.1 95 102 A F B > -q 229 0K 27 -2,-0.4 3,-1.1 133,-0.2 135,-0.2 -0.855 32.1-133.9 -94.4 103.1 -52.8 45.1 -6.0 96 103 A I T 3 S- 0 0 30 133,-1.9 135,-0.2 -2,-0.8 132,-0.0 -0.251 77.6 -2.6 -65.5 132.0 -55.1 42.0 -5.8 97 104 A D T 3> S+ 0 0 99 133,-0.1 4,-1.7 1,-0.1 -1,-0.3 0.871 82.3 154.9 53.6 42.2 -55.5 40.4 -2.3 98 105 A Y H <> + 0 0 38 -3,-1.1 4,-2.0 1,-0.2 5,-0.1 0.842 65.3 53.2 -65.8 -43.1 -53.1 42.8 -0.8 99 106 A E H > S+ 0 0 46 2,-0.2 4,-1.5 1,-0.2 293,-0.3 0.877 109.3 50.2 -64.8 -35.9 -54.4 42.6 2.8 100 107 A E H > S+ 0 0 118 2,-0.2 4,-2.2 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148,-1.8 148,-3.1 -35,-0.2 2,-0.3 -0.996 58.1-169.1-163.5 167.1 -36.9 35.9 6.9 111 118 A F E - R 0 257K 5 -37,-2.6 2,-0.5 -2,-0.3 146,-0.2 -0.991 22.4-130.2-155.7 165.6 -36.4 35.1 3.3 112 119 A E E - R 0 256K 92 144,-2.0 144,-2.4 -2,-0.3 2,-0.2 -0.958 25.1-150.9-118.6 111.9 -34.0 34.6 0.4 113 120 A K E + R 0 255K 64 -2,-0.5 2,-0.3 142,-0.2 142,-0.2 -0.537 24.2 175.0 -71.4 145.1 -34.7 36.6 -2.7 114 121 A F E - R 0 254K 27 140,-2.3 140,-2.5 -2,-0.2 2,-1.3 -0.995 40.0 -98.0-152.8 162.2 -33.6 34.9 -5.9 115 122 A E E + R 0 253K 79 -2,-0.3 138,-0.2 138,-0.2 140,-0.0 -0.591 36.6 177.0 -85.9 90.6 -33.7 35.4 -9.7 116 123 A I S S+ 0 0 12 -2,-1.3 -1,-0.2 136,-0.6 137,-0.2 0.921 79.2 17.7 -61.5 -45.9 -36.6 33.2 -10.8 117 124 A F S S- 0 0 7 135,-1.1 -1,-0.3 48,-0.0 5,-0.1 -0.809 88.1-135.7-129.4 93.7 -36.4 34.2 -14.5 118 125 A P >> - 0 0 38 0, 0.0 4,-1.9 0, 0.0 3,-1.0 -0.156 9.5-138.7 -57.8 126.7 -33.0 35.7 -15.3 119 125AA K T 34 S+ 0 0 69 1,-0.2 4,-0.5 2,-0.2 9,-0.0 0.892 97.1 52.9 -51.2 -43.7 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44.4 -85.2 -74.0 174.6 -39.6 40.0 84.1 469 146 B D H 3> S+ 0 0 56 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.744 127.1 59.2 -56.1 -30.1 -38.2 39.6 80.5 470 147 B A H 3> S+ 0 0 68 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.908 106.4 47.5 -62.7 -48.1 -37.9 35.8 80.8 471 148 B f H <> S+ 0 0 6 -3,-0.7 4,-1.7 2,-0.2 3,-0.2 0.901 108.1 57.0 -58.6 -46.6 -41.6 35.6 81.5 472 149 B M H >X S+ 0 0 2 -4,-1.8 4,-1.8 1,-0.2 3,-0.5 0.946 102.9 53.3 -50.8 -56.7 -42.3 37.9 78.5 473 150 B E H 3X S+ 0 0 82 -4,-2.1 4,-2.1 1,-0.3 6,-0.2 0.840 104.4 55.1 -49.2 -40.1 -40.4 35.5 76.1 474 151 B S H 3<>S+ 0 0 21 -4,-1.3 5,-1.4 -3,-0.2 6,-0.8 0.919 107.5 51.7 -61.0 -43.5 -42.6 32.6 77.1 475 152 B V H X<5S+ 0 0 5 -4,-1.7 3,-0.7 -3,-0.5 -2,-0.2 0.897 110.4 45.9 -60.1 -45.4 -45.6 34.6 76.3 476 153 B R H 3<5S+ 0 0 56 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.909 116.1 43.9 -63.0 -49.3 -44.5 35.6 72.7 477 154 B N T 3<5S- 0 0 89 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.281 120.2-108.5 -87.1 10.1 -43.4 32.1 71.7 478 155 B G T < 5S+ 0 0 30 -3,-0.7 -3,-0.2 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2,-0.2 -1,-0.2 0.981 113.9 41.7 -61.9 -57.7 -53.4 37.7 96.1 492 169 B N H < S+ 0 0 103 -4,-1.4 -2,-0.2 -28,-0.3 -1,-0.2 0.840 112.7 55.2 -60.1 -40.8 -52.6 41.1 94.3 493 170 B R H < 0 0 88 -4,-2.0 -1,-0.2 -29,-0.2 -2,-0.2 0.972 360.0 360.0 -64.3 -57.6 -55.7 41.1 92.2 494 171 B E < 0 0 191 -4,-1.5 -3,-0.0 -5,-0.2 0, 0.0 0.106 360.0 360.0 -62.2 360.0 -58.3 40.8 95.0 495 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 496 6 C D >> 0 0 126 0, 0.0 4,-1.5 0, 0.0 3,-0.6 0.000 360.0 360.0 360.0 171.1 -17.1 52.7 46.6 497 7 C G H 3> + 0 0 28 1,-0.2 4,-4.6 2,-0.2 5,-0.4 0.871 360.0 69.8 -62.5 -41.9 -20.2 51.5 44.7 498 8 C Q H 3> S+ 0 0 135 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.791 112.7 30.1 -43.2 -39.6 -18.3 50.2 41.7 499 9 C Q H <> S+ 0 0 135 -3,-0.6 4,-1.7 2,-0.2 -1,-0.2 0.757 121.4 51.0 -92.1 -37.1 -16.9 47.3 43.7 500 10 C L H X S+ 0 0 23 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.844 110.4 52.4 -69.1 -35.6 -19.8 47.1 46.2 501 11 C N H X S+ 0 0 52 -4,-4.6 4,-1.6 1,-0.2 -1,-0.2 0.857 108.1 49.2 -69.4 -38.2 -22.1 46.9 43.2 502 12 C R H X S+ 0 0 176 -4,-0.6 4,-1.7 -5,-0.4 -1,-0.2 0.877 114.5 45.4 -71.3 -39.1 -20.2 44.1 41.5 503 13 C L H X S+ 0 0 69 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.914 109.3 51.9 -70.4 -41.0 -20.2 42.0 44.8 504 14 C L H X S+ 0 0 2 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.927 112.8 48.6 -62.9 -41.6 -23.7 42.5 45.8 505 15 C L H X S+ 0 0 54 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.847 106.6 54.1 -65.3 -41.9 -24.7 41.3 42.2 506 16 C E H X S+ 0 0 121 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.942 112.0 47.3 -55.4 -48.6 -22.4 38.3 42.3 507 17 C W H X S+ 0 0 115 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.744 106.6 54.3 -59.7 -39.8 -24.2 37.2 45.6 508 18 C I H X S+ 0 0 0 -4,-1.4 4,-0.6 2,-0.2 -1,-0.2 0.884 111.0 46.4 -68.1 -44.5 -27.7 37.8 44.4 509 19 C G H >< S+ 0 0 3 -4,-1.8 3,-1.3 1,-0.2 -2,-0.2 0.926 110.9 53.9 -60.5 -45.4 -27.1 35.5 41.5 510 20 C A H 3< S+ 0 0 66 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.699 89.7 74.7 -63.6 -26.7 -25.4 32.9 43.8 511 21 C W H 3< S+ 0 0 39 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.845 73.5 175.7 -49.1 -43.3 -28.5 32.9 46.1 512 22 C D X< - 0 0 47 -3,-1.3 3,-1.1 -4,-0.6 5,-0.1 0.758 9.8-179.2 39.4 61.5 -30.0 30.8 43.2 513 23 C P T 3 S+ 0 0 37 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.669 78.1 42.7 -64.8 -20.5 -33.4 29.9 44.9 514 24 C F T 3 S- 0 0 34 3,-0.1 -2,-0.1 43,-0.0 -3,-0.0 0.282 109.6-111.8-113.8 10.5 -34.6 27.9 42.0 515 25 C G S < S+ 0 0 65 -3,-1.1 3,-0.1 1,-0.1 -3,-0.0 0.888 77.0 129.2 63.0 44.2 -31.5 25.9 41.0 516 26 C L S S- 0 0 85 1,-0.2 3,-0.1 2,-0.0 -1,-0.1 0.418 73.0 -98.9-105.6 -5.3 -31.1 27.8 37.7 517 27 C G > - 0 0 34 1,-0.1 3,-1.8 -5,-0.1 -1,-0.2 0.129 38.0 -84.2 93.2 152.0 -27.4 28.7 38.0 518 28 C K G > S+ 0 0 134 1,-0.3 3,-0.7 2,-0.1 -1,-0.1 0.750 124.7 57.9 -63.3 -22.7 -26.0 32.1 39.2 519 29 C D G > S+ 0 0 118 1,-0.2 3,-0.7 -3,-0.1 -1,-0.3 0.504 86.8 75.6 -86.9 -4.5 -26.3 33.6 35.7 520 30 C A G < S+ 0 0 49 -3,-1.8 -1,-0.2 1,-0.2 3,-0.2 0.514 92.4 54.4 -83.9 -2.9 -30.0 33.1 35.3 521 31 C Y G <> + 0 0 0 -3,-0.7 4,-2.6 -4,-0.2 -1,-0.2 0.029 63.4 121.9-121.4 21.0 -31.0 35.9 37.7 522 32 C D H <> S+ 0 0 99 -3,-0.7 4,-1.4 1,-0.2 -1,-0.1 0.862 78.9 45.9 -58.7 -37.9 -29.1 38.9 36.2 523 33 C V H > S+ 0 0 87 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.877 115.7 45.1 -67.6 -47.8 -32.3 41.1 35.7 524 34 C E H > S+ 0 0 32 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.818 107.3 60.1 -67.7 -38.6 -33.8 40.3 39.2 525 35 C A H X S+ 0 0 2 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.910 103.5 49.6 -59.1 -44.0 -30.4 40.9 40.8 526 36 C E H X S+ 0 0 131 -4,-1.4 4,-2.8 1,-0.2 -1,-0.2 0.873 109.6 52.4 -60.5 -39.5 -30.3 44.5 39.5 527 37 C A H X S+ 0 0 36 -4,-1.2 4,-1.8 1,-0.2 -1,-0.2 0.849 110.6 47.5 -65.8 -38.3 -33.8 45.1 40.9 528 38 C V H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.917 111.5 50.7 -70.3 -39.6 -32.6 43.7 44.2 529 39 C L H X S+ 0 0 22 -4,-2.7 4,-1.2 1,-0.2 -2,-0.2 0.945 110.8 48.6 -59.0 -48.0 -29.5 46.0 44.2 530 40 C Q H < S+ 0 0 123 -4,-2.8 3,-0.5 1,-0.2 4,-0.3 0.899 110.0 51.7 -55.2 -46.2 -31.7 49.1 43.4 531 41 C A H >< S+ 0 0 3 -4,-1.8 3,-1.2 1,-0.2 -1,-0.2 0.815 101.5 63.2 -64.7 -37.7 -34.0 48.2 46.2 532 42 C V H >< S+ 0 0 1 -4,-1.9 3,-1.1 1,-0.2 -1,-0.2 0.882 100.8 50.0 -53.5 -39.0 -31.1 47.9 48.6 533 43 C Y T 3< S+ 0 0 100 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.500 102.9 64.9 -82.2 0.7 -30.1 51.6 48.2 534 44 C E T < S+ 0 0 126 -3,-1.2 2,-0.3 -4,-0.3 -1,-0.2 0.422 105.2 29.1-102.9 -3.5 -33.7 52.6 48.9 535 45 C T < - 0 0 29 -3,-1.1 -1,-0.0 -4,-0.2 3,-0.0 -0.980 42.7-157.5-150.8 163.7 -34.1 51.4 52.5 536 46 C E S S+ 0 0 116 -2,-0.3 2,-0.6 -3,-0.0 3,-0.1 0.279 71.5 95.2-115.5 5.2 -32.5 50.7 55.9 537 47 C S > - 0 0 21 1,-0.2 4,-2.0 2,-0.0 5,-0.2 -0.881 60.9-153.9-106.6 121.5 -35.1 48.2 57.2 538 48 C A H > S+ 0 0 29 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.873 97.0 56.0 -58.2 -40.9 -34.3 44.5 56.6 539 49 C F H > S+ 0 0 10 -198,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.906 106.8 46.5 -59.0 -45.8 -38.0 43.8 56.7 540 50 C D H > S+ 0 0 44 -199,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.918 116.6 46.0 -61.4 -47.1 -38.9 46.2 53.9 541 51 C L H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.884 107.2 56.1 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