==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 12-AUG-98 3BTA . COMPND 2 MOLECULE: PROTEIN (BOTULINUM NEUROTOXIN TYPE A); . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR R.C.STEVENS,D.B.LACY . 1277 2 2 1 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55121.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 815 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 198 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 125 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 134 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 276 21.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 0.7 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 3 1 2 1 0 3 1 1 0 1 0 0 1 0 1 0 1 1 0 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 2 0 1 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 . 15 10 7 5 8 2 1 1 0 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 . 3 3 0 0 1 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 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 P 0 0 5 0, 0.0 2,-3.8 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 132.0 74.7 55.7 73.4 2 2 A F - 0 0 115 92,-0.4 93,-0.1 1,-0.1 36,-0.1 -0.206 360.0-142.1 55.7 -62.1 74.7 59.2 74.7 3 3 A V - 0 0 11 -2,-3.8 35,-0.2 91,-0.1 -1,-0.1 0.867 4.9-143.8 70.2 103.3 78.3 59.8 73.7 4 4 A N S S+ 0 0 127 33,-0.3 2,-0.5 -3,-0.2 33,-0.1 0.914 73.7 44.0 -67.5 -53.8 80.1 61.9 76.4 5 5 A K S S- 0 0 94 32,-0.1 2,-0.5 1,-0.0 -1,-0.1 -0.857 79.6-124.0-105.1 133.1 82.5 64.2 74.5 6 6 A Q - 0 0 192 -2,-0.5 2,-0.1 1,-0.1 82,-0.1 -0.568 35.9-150.4 -71.8 118.5 81.6 66.2 71.4 7 7 A F - 0 0 14 -2,-0.5 2,-0.3 80,-0.1 3,-0.1 -0.388 16.9-164.3 -91.4 166.8 84.2 65.3 68.7 8 8 A N > - 0 0 71 -2,-0.1 3,-0.9 1,-0.1 77,-0.0 -0.977 28.9-124.4-143.4 141.5 85.7 67.1 65.7 9 9 A Y T 3 S+ 0 0 17 -2,-0.3 -1,-0.1 1,-0.2 72,-0.1 0.908 109.3 50.7 -57.8 -43.3 87.5 65.3 62.9 10 10 A K T 3 S+ 0 0 141 -3,-0.1 -1,-0.2 70,-0.1 3,-0.1 0.650 77.9 122.5 -70.3 -17.2 90.7 67.4 63.3 11 11 A D S < S- 0 0 45 -3,-0.9 3,-0.1 1,-0.1 2,-0.1 -0.203 77.6 -91.4 -48.0 134.3 91.0 66.8 67.1 12 12 A P - 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.246 38.0-108.3 -57.6 128.3 94.4 65.3 67.8 13 13 A V + 0 0 41 -3,-0.1 6,-0.2 1,-0.1 4,-0.1 -0.238 38.6 179.2 -51.8 138.5 94.8 61.5 67.8 14 14 A N - 0 0 67 4,-3.7 2,-1.4 2,-0.2 5,-0.2 -0.085 45.1-107.4-144.3 45.7 95.4 60.3 71.4 15 15 A G S S+ 0 0 0 122,-0.4 2,-0.3 3,-0.2 4,-0.2 0.248 100.3 58.5 54.3 -18.1 95.7 56.6 71.7 16 16 A V S S- 0 0 72 -2,-1.4 -2,-0.2 2,-0.5 20,-0.1 -0.996 116.3 -7.4-142.5 145.9 92.2 56.3 73.3 17 17 A D S S+ 0 0 22 -2,-0.3 19,-2.5 18,-0.1 2,-0.2 0.389 136.6 45.3 53.3 -7.2 88.7 57.3 72.3 18 18 A I E S+A 35 0A 6 17,-0.3 -4,-3.7 -11,-0.0 -2,-0.5 -0.649 85.9 128.7-161.1 96.3 90.4 59.0 69.2 19 19 A A E -A 34 0A 0 15,-1.9 15,-2.0 -6,-0.2 2,-1.0 -0.833 65.4 -89.4-145.2-179.6 93.0 57.0 67.5 20 20 A Y E -AB 33 137A 102 117,-0.9 117,-2.2 -2,-0.3 13,-0.3 -0.821 52.2-163.2 -99.4 92.5 94.4 55.5 64.3 21 21 A I E -AB 32 136A 1 11,-1.5 11,-3.5 -2,-1.0 2,-0.4 -0.418 18.6-154.5 -76.0 149.7 92.6 52.1 64.3 22 22 A K E - B 0 135A 25 113,-2.3 113,-1.3 9,-0.2 484,-0.3 -0.830 22.5-150.8-126.2 85.9 93.7 49.2 62.2 23 23 A I - 0 0 8 -2,-0.4 2,-1.4 111,-0.2 483,-0.2 -0.086 32.2 -92.5 -51.7 154.2 90.4 47.2 61.6 24 24 A P S S+ 0 0 0 0, 0.0 485,-0.2 0, 0.0 -1,-0.2 -0.581 72.4 143.5 -77.0 99.5 90.7 43.5 61.2 25 25 A N B -h 507 0B 16 -2,-1.4 483,-3.8 481,-0.5 2,-0.3 -0.338 50.8 -81.4-116.8-161.0 91.0 43.2 57.4 26 26 A V S S- 0 0 63 24,-0.4 481,-0.1 481,-0.2 480,-0.1 -0.843 88.4 -11.0-109.1 148.4 92.8 41.0 54.9 27 27 A G S S- 0 0 35 -2,-0.3 -2,-0.2 478,-0.1 481,-0.1 -0.263 116.5 -27.5 61.1-157.5 96.4 41.5 53.8 28 28 A Q - 0 0 144 479,-0.0 2,-0.1 477,-0.0 -2,-0.1 -0.048 60.5-173.0 -76.4-173.1 97.9 44.8 54.9 29 29 A M - 0 0 19 -4,-0.1 3,-0.1 -5,-0.0 -4,-0.1 -0.520 28.2-121.2 176.6 110.8 95.8 48.0 55.5 30 30 A Q - 0 0 159 -2,-0.1 0, 0.0 1,-0.1 0, 0.0 -0.339 50.8 -96.6 -56.4 140.8 97.1 51.5 56.3 31 31 A P - 0 0 54 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.270 40.6-143.7 -60.8 153.6 95.6 52.4 59.6 32 32 A V E -A 21 0A 12 -11,-3.5 -11,-1.5 -3,-0.1 2,-0.6 -0.847 15.0-111.9-117.5 154.1 92.4 54.4 59.5 33 33 A K E +A 20 0A 20 -2,-0.3 2,-0.3 -13,-0.3 -13,-0.2 -0.788 43.9 162.9 -93.4 121.1 91.2 57.2 61.9 34 34 A A E -A 19 0A 0 -15,-2.0 -15,-1.9 -2,-0.6 2,-0.2 -0.924 26.3-137.3-134.0 157.0 88.2 56.4 64.1 35 35 A F E -AC 18 43A 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.7 -0.716 15.7-128.3-110.9 162.3 86.6 57.8 67.2 36 36 A K E + C 0 42A 29 -19,-2.5 6,-0.2 -2,-0.2 3,-0.1 -0.889 25.5 177.2-111.0 95.7 85.2 56.1 70.3 37 37 A I E - 0 0 2 4,-1.4 -33,-0.3 -2,-0.7 2,-0.3 0.620 68.9 -14.9 -75.8 -9.7 81.7 57.5 70.7 38 38 A H E > S- C 0 41A 42 3,-1.0 3,-3.5 -35,-0.2 -1,-0.2 -0.931 98.1 -49.9 177.5 157.8 81.1 55.2 73.6 39 39 A N T 3 S- 0 0 32 1,-0.3 3,-0.0 -2,-0.3 109,-0.0 -0.152 127.3 -4.8 -42.4 111.3 82.3 52.1 75.5 40 40 A K T 3 S+ 0 0 4 107,-0.1 110,-1.3 1,-0.1 109,-0.9 0.569 111.0 104.9 77.1 12.8 82.6 49.5 72.7 41 41 A I E < -Cd 38 150A 0 -3,-3.5 -4,-1.4 108,-0.2 -3,-1.0 -0.877 45.3-179.4-130.1 102.3 81.3 51.7 69.9 42 42 A W E -Cd 36 151A 2 108,-1.3 110,-1.7 -2,-0.5 2,-0.4 -0.667 13.9-150.6 -99.3 156.4 83.7 53.1 67.4 43 43 A V E -Cd 35 152A 0 -8,-2.8 -8,-2.3 -2,-0.2 110,-0.2 -0.964 9.1-174.3-130.5 116.2 83.0 55.4 64.4 44 44 A I E - 0 0 3 108,-2.2 2,-1.7 -2,-0.4 110,-0.5 -0.907 13.4-156.0-108.4 108.1 85.2 55.4 61.2 45 45 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.164 58.5 106.3 -80.6 52.5 84.1 58.1 58.8 46 46 A E E S- 0 0 36 -2,-1.7 108,-3.2 108,-0.1 2,-0.3 -0.790 80.7 -97.2-119.3 164.9 85.6 56.3 55.7 47 47 A R E - d 0 154A 17 -2,-0.3 2,-1.4 30,-0.2 3,-0.3 -0.660 49.8-102.1 -79.1 137.2 83.8 54.5 52.9 48 48 A D S S+ 0 0 0 106,-1.9 109,-0.2 -2,-0.3 -1,-0.1 -0.447 76.7 133.0 -65.7 97.4 83.9 50.8 53.6 49 49 A T + 0 0 55 -2,-1.4 6,-0.3 107,-0.1 -1,-0.2 0.495 65.2 55.0-117.9 -18.4 86.7 50.0 51.3 50 50 A F S S+ 0 0 47 -3,-0.3 -24,-0.4 1,-0.1 -2,-0.1 0.911 93.0 62.9 -84.9 -51.0 88.6 47.8 53.7 51 51 A T S S+ 0 0 6 1,-0.1 459,-0.4 -26,-0.1 458,-0.3 0.838 110.4 38.6 -46.6 -42.6 86.1 45.2 54.9 52 52 A N > - 0 0 30 1,-0.1 3,-1.0 3,-0.1 -1,-0.1 -0.951 62.1-160.5-118.8 128.0 85.8 43.8 51.4 53 53 A P G > S+ 0 0 102 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.914 96.8 54.8 -68.2 -41.7 88.7 43.4 48.9 54 54 A E G 3 S+ 0 0 180 1,-0.2 -5,-0.0 2,-0.1 -2,-0.0 0.025 103.6 61.7 -79.8 29.2 86.3 43.1 46.0 55 55 A E G < + 0 0 50 -3,-1.0 -1,-0.2 -6,-0.3 -3,-0.1 0.081 60.7 106.3-143.1 27.2 84.8 46.4 47.0 56 56 A G < + 0 0 43 -3,-0.9 2,-0.7 -6,-0.1 -2,-0.1 0.642 62.6 88.0 -82.1 -13.5 87.5 49.0 46.8 57 57 A D - 0 0 106 1,-0.1 100,-0.1 2,-0.1 -1,-0.0 -0.785 54.6-174.7 -90.3 112.8 86.0 50.5 43.6 58 58 A L + 0 0 20 -2,-0.7 15,-0.4 99,-0.1 16,-0.2 0.123 48.4 109.9 -93.6 21.5 83.4 53.1 44.5 59 59 A N S S- 0 0 85 14,-0.1 99,-0.1 13,-0.1 -2,-0.1 -0.686 75.5-102.3 -97.2 151.4 82.2 53.6 40.9 60 60 A P - 0 0 58 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.421 39.1-111.6 -71.5 146.6 78.8 52.6 39.5 61 61 A P - 0 0 62 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.529 14.5-124.7 -79.7 139.5 78.7 49.4 37.4 62 62 A P S S+ 0 0 146 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.786 104.4 56.6 -53.2 -25.0 77.9 49.5 33.7 63 63 A E S S- 0 0 137 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.897 94.4-121.0-107.7 138.5 75.1 47.1 34.6 64 64 A A - 0 0 25 -2,-0.4 2,-0.3 -4,-0.1 355,-0.1 -0.573 18.9-121.2 -84.6 141.3 72.5 48.0 37.2 65 65 A K - 0 0 56 -2,-0.2 2,-2.1 1,-0.1 -1,-0.1 -0.614 34.6-108.2 -78.8 136.4 71.9 46.0 40.4 66 66 A Q S S+ 0 0 41 -2,-0.3 -1,-0.1 357,-0.1 3,-0.1 -0.423 76.7 117.5 -70.2 77.9 68.3 44.8 40.6 67 67 A V S S- 0 0 48 -2,-2.1 357,-0.1 1,-0.1 188,-0.0 -0.988 70.5-123.8-141.7 143.9 67.1 47.0 43.4 68 68 A P S S+ 0 0 29 0, 0.0 2,-0.3 0, 0.0 351,-0.2 0.884 96.0 26.5 -59.7 -36.5 64.4 49.7 43.3 69 69 A V + 0 0 7 349,-0.1 2,-0.3 348,-0.1 348,-0.1 -0.938 64.3 151.9-130.4 152.1 66.8 52.4 44.5 70 70 A S - 0 0 2 -2,-0.3 348,-1.4 2,-0.0 2,-0.3 -0.963 14.2-168.4-166.7 158.3 70.5 53.0 44.3 71 71 A Y - 0 0 23 -2,-0.3 88,-0.7 346,-0.2 89,-0.5 -0.951 1.2-169.4-159.9 138.0 72.9 55.9 44.3 72 72 A Y + 0 0 16 -2,-0.3 86,-0.1 344,-0.3 344,-0.1 -0.905 17.3 161.0-129.7 156.6 76.5 56.5 43.6 73 73 A D > - 0 0 51 84,-0.4 3,-3.9 -15,-0.4 -14,-0.1 -0.256 21.3-159.9-172.0 71.0 79.0 59.4 44.1 74 74 A S T 3 S+ 0 0 61 1,-0.3 -16,-0.1 -16,-0.2 -15,-0.1 0.698 93.3 53.2 -24.9 -40.7 82.6 58.2 44.0 75 75 A T T > S+ 0 0 89 -3,-0.1 3,-1.4 2,-0.0 4,-0.3 0.618 76.1 122.2 -79.5 -15.7 83.5 61.5 45.7 76 76 A Y T < S+ 0 0 6 -3,-3.9 -3,-0.1 1,-0.2 -29,-0.1 -0.239 82.7 8.7 -54.2 132.4 81.2 61.3 48.7 77 77 A L T 3 S+ 0 0 4 -31,-0.1 -1,-0.2 -30,-0.0 -30,-0.2 0.740 94.2 117.1 69.3 27.6 82.9 61.5 52.1 78 78 A S < + 0 0 71 -3,-1.4 -2,-0.1 -32,-0.1 5,-0.1 0.929 53.1 74.4 -88.2 -55.3 86.4 62.3 50.6 79 79 A T S > S- 0 0 79 -4,-0.3 4,-1.0 1,-0.1 0, 0.0 -0.102 86.7-119.1 -56.7 157.8 87.1 65.8 52.1 80 80 A D H > S+ 0 0 68 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.683 113.8 57.6 -71.5 -19.8 88.1 66.1 55.7 81 81 A N H > S+ 0 0 107 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.896 99.0 56.1 -77.1 -44.2 85.0 68.2 56.3 82 82 A E H > S+ 0 0 46 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.839 105.0 54.9 -55.4 -37.3 82.6 65.6 55.1 83 83 A K H X S+ 0 0 14 -4,-1.0 4,-3.0 2,-0.2 3,-0.4 0.976 107.2 48.7 -60.7 -56.4 84.1 63.3 57.7 84 84 A D H X S+ 0 0 29 -4,-1.3 4,-3.4 1,-0.3 -2,-0.2 0.894 112.4 48.1 -52.1 -45.2 83.4 65.8 60.5 85 85 A N H X S+ 0 0 48 -4,-2.4 4,-1.8 1,-0.2 -1,-0.3 0.836 112.4 49.9 -65.6 -31.1 79.8 66.2 59.3 86 86 A Y H X S+ 0 0 0 -4,-1.8 4,-2.6 -3,-0.4 5,-0.3 0.867 111.8 48.4 -72.5 -37.2 79.5 62.5 59.1 87 87 A L H X S+ 0 0 1 -4,-3.0 4,-1.4 1,-0.2 -2,-0.2 0.947 110.7 50.5 -67.2 -47.1 80.8 62.3 62.6 88 88 A K H X S+ 0 0 62 -4,-3.4 4,-1.6 -5,-0.2 -2,-0.2 0.838 116.2 42.7 -59.3 -34.7 78.4 65.0 63.7 89 89 A G H X S+ 0 0 3 -4,-1.8 4,-1.4 2,-0.2 5,-0.2 0.929 106.3 54.8 -80.3 -49.5 75.5 63.1 62.2 90 90 A V H X S+ 0 0 0 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.859 114.2 48.0 -52.0 -33.9 76.1 59.5 63.1 91 91 A T H >X S+ 0 0 26 -4,-1.4 4,-2.2 -5,-0.3 3,-2.1 0.979 103.7 55.8 -68.5 -60.4 76.2 60.8 66.7 92 92 A K H 3X S+ 0 0 24 -4,-1.6 4,-0.7 1,-0.3 -1,-0.2 0.685 108.6 51.4 -47.3 -24.2 73.1 63.0 66.7 93 93 A L H 3X S+ 0 0 0 -4,-1.4 4,-2.7 2,-0.2 -1,-0.3 0.720 105.2 53.1 -89.0 -23.7 71.1 59.9 65.7 94 94 A F H < S+ 0 0 5 -4,-0.7 3,-0.7 -5,-0.3 -2,-0.2 0.969 114.0 41.4 -69.7 -52.2 68.0 60.4 69.0 97 97 A I H >< S+ 0 0 0 -4,-2.7 3,-1.1 1,-0.2 7,-0.3 0.916 114.4 54.8 -60.4 -41.7 67.7 56.6 69.5 98 98 A Y H 3< S+ 0 0 65 -4,-3.0 -1,-0.2 1,-0.3 6,-0.2 0.711 94.4 67.7 -65.9 -23.1 69.1 57.0 73.0 99 99 A S T << S+ 0 0 56 -4,-1.1 2,-0.4 -3,-0.7 -1,-0.3 0.149 90.5 79.9 -85.1 21.8 66.4 59.5 74.0 100 100 A T S <> S- 0 0 14 -3,-1.1 4,-4.2 1,-0.1 5,-0.3 -0.992 81.1-129.1-131.8 137.7 63.7 56.9 73.7 101 101 A D H > S+ 0 0 67 -2,-0.4 4,-1.7 1,-0.3 -1,-0.1 0.900 115.8 42.6 -47.2 -49.4 62.8 54.2 76.3 102 102 A L H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.932 116.0 49.6 -63.4 -45.6 63.0 51.6 73.6 103 103 A G H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.974 107.4 54.4 -55.2 -57.0 66.1 53.2 72.2 104 104 A R H X S+ 0 0 69 -4,-4.2 4,-0.7 -7,-0.3 -1,-0.2 0.821 108.6 47.8 -46.4 -44.6 67.7 53.3 75.7 105 105 A M H >X S+ 0 0 0 -4,-1.7 3,-1.4 -5,-0.3 4,-1.1 0.977 110.2 51.7 -63.4 -55.1 67.2 49.6 76.3 106 106 A L H 3X S+ 0 0 1 -4,-2.0 4,-2.2 1,-0.3 3,-0.5 0.824 106.2 52.3 -50.7 -44.7 68.6 48.4 72.9 107 107 A L H 3X S+ 0 0 1 -4,-2.0 4,-1.5 1,-0.2 -1,-0.3 0.708 108.0 54.3 -68.6 -18.3 71.9 50.4 73.1 108 108 A T H + 0 0 6 -2,-1.4 3,-0.6 8,-0.1 9,-0.3 0.866 14.8 128.3 -82.4 -95.4 85.6 31.2 71.6 119 119 A G T 3 - 0 0 21 1,-0.2 9,-0.1 7,-0.1 -1,-0.1 0.665 69.0-133.8 44.8 17.3 89.0 30.9 70.0 120 120 A S T 3 + 0 0 99 1,-0.2 2,-1.1 7,-0.1 -1,-0.2 0.459 37.9 172.6 -2.1 70.5 88.7 27.3 71.2 121 121 A T < - 0 0 25 -3,-0.6 4,-0.4 1,-0.3 -1,-0.2 -0.761 69.6 -30.7 -96.8 91.5 92.1 26.9 72.8 122 122 A I S > S- 0 0 114 -2,-1.1 3,-1.8 2,-0.1 -1,-0.3 0.548 83.4 -93.8 68.5 130.4 91.9 23.5 74.4 123 123 A D T 3 S+ 0 0 94 1,-0.3 -2,-0.2 -3,-0.2 175,-0.1 0.901 123.1 45.8 -34.8 -78.9 88.4 22.7 75.6 124 124 A T T 3 S+ 0 0 29 175,-0.1 176,-1.0 -4,-0.1 177,-0.6 0.475 99.9 87.7 -47.1 -13.3 88.7 23.9 79.2 125 125 A E < - 0 0 37 -3,-1.8 2,-0.3 -4,-0.4 177,-0.2 -0.601 63.7-146.4 -95.8 155.1 90.4 27.2 78.2 126 126 A L + 0 0 2 175,-0.4 177,-1.9 -2,-0.2 2,-0.3 -0.875 26.3 161.5-114.5 151.5 88.8 30.6 77.3 127 127 A K - 0 0 82 -10,-0.6 2,-0.3 -9,-0.3 -7,-0.1 -0.988 37.1 -97.5-165.7 159.9 90.2 33.0 74.7 128 128 A V - 0 0 20 175,-0.4 2,-1.0 -2,-0.3 -11,-0.1 -0.670 25.3-131.1 -90.2 137.2 89.5 35.9 72.4 129 129 A I > - 0 0 5 -2,-0.3 3,-2.9 -13,-0.3 4,-0.1 -0.784 21.3-147.9 -84.1 105.7 88.7 35.6 68.8 130 130 A D G > S+ 0 0 62 -2,-1.0 3,-1.7 1,-0.3 -1,-0.2 0.702 92.8 72.6 -48.3 -24.9 91.1 38.2 67.5 131 131 A T G 3 S+ 0 0 10 1,-0.3 -1,-0.3 377,-0.1 36,-0.3 0.527 91.7 59.0 -72.2 -2.7 88.7 38.9 64.7 132 132 A N G < S+ 0 0 6 -3,-2.9 16,-2.0 49,-0.1 -1,-0.3 0.224 102.4 58.1-109.5 11.6 86.5 40.6 67.3 133 133 A C E < - E 0 147A 0 -3,-1.7 2,-0.3 14,-0.2 14,-0.2 -0.645 69.6-140.0-125.7-175.8 89.1 43.2 68.5 134 134 A I E - E 0 146A 0 12,-2.5 12,-2.8 -2,-0.2 2,-0.5 -0.968 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325 325 A D - 0 0 87 4,-1.6 -1,-0.0 -2,-0.4 6,-0.0 0.063 44.1 -81.8 -82.3-161.8 74.2 28.6 91.9 326 326 A T S S+ 0 0 153 1,-0.2 -1,-0.0 2,-0.1 -2,-0.0 0.764 128.7 56.1 -76.9 -28.5 76.5 28.9 94.9 327 327 A S S S- 0 0 102 2,-0.1 -1,-0.2 1,-0.0 -3,-0.0 0.760 119.2-113.0 -73.7 -23.7 79.1 26.5 93.5 328 328 A G + 0 0 23 1,-0.3 2,-0.3 -3,-0.0 -2,-0.1 0.645 64.5 149.7 99.7 19.9 79.2 28.8 90.5 329 329 A K - 0 0 96 -31,-0.0 -4,-1.6 1,-0.0 -1,-0.3 -0.629 37.2-133.5 -86.3 145.9 77.7 26.4 88.0 330 330 A F E +R 324 0J 9 -2,-0.3 2,-0.3 -37,-0.2 -6,-0.2 -0.750 25.6 170.4-105.5 148.8 75.6 27.9 85.1 331 331 A S E -R 323 0J 62 -8,-2.0 -8,-2.1 -2,-0.3 2,-0.8 -0.980 34.1-116.7-149.4 156.1 72.3 26.9 83.6 332 332 A V - 0 0 22 -2,-0.3 2,-0.9 -10,-0.2 -10,-0.1 -0.847 23.7-147.2-101.4 107.0 69.8 28.3 81.1 333 333 A D >> - 0 0 69 -2,-0.8 4,-2.2 -12,-0.3 3,-0.7 -0.614 7.0-151.3 -74.8 107.8 66.5 29.1 82.8 334 334 A K H >> S+ 0 0 115 -2,-0.9 4,-2.7 1,-0.3 3,-0.5 0.909 94.9 47.6 -44.5 -56.6 63.9 28.4 80.1 335 335 A L 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13 2,-0.2 4,-2.6 3,-0.2 -1,-0.2 0.889 104.9 50.0 -70.2 -40.7 48.4 47.7 34.7 534 551 A H H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.978 112.9 46.1 -61.0 -56.0 47.4 48.7 31.2 535 552 A Y H < S+ 0 0 35 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.896 113.4 48.8 -53.3 -45.4 44.5 50.8 32.5 536 553 A L H >< S+ 0 0 7 -4,-2.2 3,-0.9 -5,-0.2 -1,-0.2 0.936 109.5 54.2 -61.7 -44.1 46.7 52.5 35.1 537 554 A R H >< S+ 0 0 37 -4,-2.6 2,-2.0 1,-0.3 3,-1.7 0.939 97.1 65.5 -51.1 -54.3 49.2 53.1 32.4 538 555 A A T 3< S+ 0 0 0 -4,-2.5 27,-0.5 1,-0.3 -1,-0.3 0.043 94.2 62.0 -62.9 30.8 46.7 54.9 30.2 539 556 A Q T < S+ 0 0 0 -2,-2.0 -1,-0.3 -3,-0.9 185,-0.2 0.187 86.4 71.4-140.8 15.0 46.3 57.7 32.8 540 557 A E < - 0 0 61 -3,-1.7 -2,-0.1 23,-0.1 24,-0.1 0.860 69.0-169.2-101.0 -46.2 49.8 59.2 32.9 541 558 A F - 0 0 33 22,-0.5 21,-0.1 -4,-0.4 23,-0.1 0.648 39.3 -62.1 56.6 140.9 50.4 61.1 29.6 542 559 A E - 0 0 108 19,-0.7 4,-0.3 21,-0.1 0, 0.0 -0.160 62.7 -94.8 -52.8 134.9 53.7 62.5 28.3 543 560 A H - 0 0 175 1,-0.1 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65.3 75.5 -53.4-172.7 37.8 57.1 27.8 554 571 A V S > S- 0 0 78 12,-0.2 3,-1.7 1,-0.1 -2,-0.1 0.575 83.8-106.8 71.9 133.4 38.6 53.9 26.0 555 572 A N G > S+ 0 0 14 1,-0.3 3,-0.9 2,-0.1 -1,-0.1 0.674 112.3 80.8 -63.9 -18.0 42.0 52.2 26.5 556 573 A E G >> + 0 0 73 1,-0.3 3,-1.2 2,-0.1 4,-0.6 0.584 66.2 95.0 -64.9 -3.4 43.0 53.2 23.1 557 574 A A G <4 S+ 0 0 2 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.1 0.278 76.2 62.3 -68.8 11.2 43.7 56.4 25.1 558 575 A L G <4 S+ 0 0 9 -3,-0.9 -1,-0.3 5,-0.2 -2,-0.1 -0.188 90.1 64.7-129.7 37.7 47.2 54.9 25.2 559 576 A L T <4 S+ 0 0 112 -3,-1.2 -2,-0.2 -21,-0.1 -3,-0.1 0.505 86.8 74.0-127.6 -29.3 47.9 55.0 21.5 560 577 A N S >< S- 0 0 101 -4,-0.6 3,-1.7 1,-0.1 -1,-0.0 -0.645 87.8-120.7 -88.9 146.9 47.9 58.7 20.9 561 578 A P T 3 S+ 0 0 84 0, 0.0 -19,-0.7 0, 0.0 -1,-0.1 0.837 120.2 56.0 -54.6 -28.5 50.8 60.8 22.1 562 579 A S T 3 S+ 0 0 42 -21,-0.1 2,-0.5 -14,-0.1 -12,-0.4 -0.161 84.0 164.5 -94.1 37.6 48.2 62.6 24.1 563 580 A R < + 0 0 90 -3,-1.7 -22,-0.5 -14,-0.1 2,-0.3 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