==== 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 17-DEC-07 3BON . COMPND 2 MOLECULE: NEUROTOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR N.R.SILVAGGI,K.N.ALLEN . 416 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18655.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 11.5 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 . 5 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 31 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 25.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 2 1 0 1 1 0 0 0 2 1 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 1 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 3 3 3 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 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 2 A Q 0 0 149 0, 0.0 3,-0.1 0, 0.0 90,-0.1 0.000 360.0 360.0 360.0 148.1 30.3 8.3 24.2 2 3 A F + 0 0 5 1,-0.2 2,-0.6 85,-0.1 89,-0.0 0.805 360.0 46.9 -80.2 -34.0 26.6 7.5 23.8 3 4 A V - 0 0 0 1,-0.1 -1,-0.2 84,-0.1 34,-0.1 -0.925 67.2-170.2-114.4 109.3 26.4 5.6 27.0 4 5 A N S S+ 0 0 134 -2,-0.6 2,-0.5 32,-0.5 -1,-0.1 0.821 70.3 58.4 -74.6 -25.7 28.1 7.4 29.9 5 6 A K - 0 0 101 31,-0.3 2,-1.4 1,-0.0 -1,-0.1 -0.885 67.2-149.6-111.1 135.9 27.9 4.5 32.4 6 7 A Q - 0 0 105 -2,-0.5 78,-0.1 81,-0.0 -2,-0.0 -0.667 36.3-156.7 -94.5 77.0 29.4 1.1 31.9 7 8 A F - 0 0 6 -2,-1.4 2,-0.4 76,-0.1 80,-0.1 -0.232 12.8-150.5 -58.7 146.4 26.7 -0.6 33.9 8 9 A N > - 0 0 69 1,-0.1 3,-2.1 75,-0.1 72,-0.1 -0.923 22.4-126.1-107.7 143.1 27.1 -3.9 35.6 9 10 A Y T 3 S+ 0 0 11 -2,-0.4 -1,-0.1 1,-0.3 68,-0.1 0.848 109.9 51.7 -58.2 -35.2 24.0 -6.0 36.0 10 11 A K T 3 S+ 0 0 135 66,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.285 78.4 126.0 -89.6 11.1 24.6 -6.4 39.7 11 12 A D S < S- 0 0 43 -3,-2.1 -4,-0.0 1,-0.1 0, 0.0 -0.421 73.3 -96.3 -63.1 142.8 25.0 -2.7 40.2 12 13 A P - 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.289 39.0-106.2 -65.5 143.2 22.6 -1.5 43.0 13 14 A V + 0 0 74 1,-0.1 6,-0.2 -3,-0.1 19,-0.0 -0.339 34.0 177.6 -61.4 147.3 19.2 -0.0 42.0 14 15 A N - 0 0 61 4,-3.0 5,-0.2 0, 0.0 -1,-0.1 0.336 42.8-120.2-129.6 -0.5 18.9 3.7 42.4 15 16 A G S S+ 0 0 6 3,-2.0 4,-0.2 119,-0.2 -2,-0.1 0.512 99.4 66.1 73.1 5.8 15.4 4.3 41.1 16 17 A V S S- 0 0 84 2,-0.5 3,-0.1 118,-0.1 -1,-0.1 0.698 121.9 -6.5-122.7 -69.5 16.7 6.7 38.4 17 18 A D S S+ 0 0 28 1,-0.3 18,-2.7 17,-0.1 2,-0.4 0.474 137.4 46.2-113.6 -2.2 19.0 4.9 35.8 18 19 A I E S+A 34 0A 9 16,-0.2 -4,-3.0 2,-0.0 -3,-2.0 -0.964 87.0 135.1-132.3 112.1 19.1 1.5 37.4 19 20 A A E -A 33 0A 1 14,-2.3 14,-2.8 -2,-0.4 2,-0.4 -0.997 58.9-105.9-156.5 154.1 15.6 0.5 38.5 20 21 A Y E +A 32 0A 100 -2,-0.3 113,-2.8 113,-0.3 2,-0.3 -0.781 50.4 178.2 -81.6 131.7 12.8 -2.0 38.7 21 22 A I E -AB 31 132A 0 10,-2.4 10,-2.4 -2,-0.4 2,-0.3 -0.901 27.6-145.9-135.0 160.0 10.1 -1.2 36.2 22 23 A K E - B 0 131A 51 109,-2.5 109,-2.7 -2,-0.3 7,-0.0 -0.958 18.8-139.2-123.9 148.6 6.8 -2.2 34.7 23 24 A I 0 0 19 -2,-0.3 107,-0.1 107,-0.2 104,-0.1 -0.745 360.0 360.0-104.2 156.0 5.8 -1.8 31.1 24 25 A P 0 0 45 0, 0.0 106,-0.0 0, 0.0 105,-0.0 -0.260 360.0 360.0 -84.6 360.0 2.3 -0.7 30.1 25 ! 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 26 28 A G 0 0 113 0, 0.0 2,-0.4 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0-115.8 -1.3 -7.6 31.8 27 29 A Q + 0 0 184 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.935 360.0 165.6 -96.3 140.5 -0.1 -8.3 35.3 28 30 A M - 0 0 28 -2,-0.4 3,-0.1 -5,-0.0 21,-0.0 -0.989 37.0-115.6-143.8 154.8 3.8 -8.6 35.4 29 31 A Q - 0 0 152 -2,-0.3 -8,-0.1 1,-0.1 -2,-0.0 -0.607 49.1 -91.6 -78.8 150.6 6.4 -8.6 38.0 30 32 A P - 0 0 34 0, 0.0 2,-0.3 0, 0.0 -8,-0.2 -0.342 41.9-150.3 -61.6 149.2 8.9 -5.7 37.9 31 33 A V E -A 21 0A 12 -10,-2.4 -10,-2.4 -3,-0.1 2,-0.3 -0.922 19.4-109.3-122.8 145.7 12.0 -6.2 35.9 32 34 A K E +A 20 0A 14 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.577 45.4 177.8 -76.3 128.3 15.5 -4.7 36.4 33 35 A A E -A 19 0A 0 -14,-2.8 -14,-2.3 -2,-0.3 2,-0.4 -0.917 21.8-142.9-137.5 160.2 16.3 -2.1 33.7 34 36 A F E -AC 18 42A 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.9 -0.987 10.2-142.7-133.6 126.8 19.1 0.3 32.8 35 37 A K E + C 0 41A 48 -18,-2.7 6,-0.2 -2,-0.4 3,-0.1 -0.771 23.0 175.1 -93.6 101.8 18.8 3.8 31.3 36 38 A I E - 0 0 8 4,-1.3 -32,-0.5 -2,-0.9 2,-0.3 0.712 65.2 -4.4 -84.3 -19.1 21.7 4.0 28.9 37 39 A H E > S- C 0 40A 58 3,-1.5 3,-2.6 -34,-0.1 -1,-0.2 -0.967 98.4 -61.7-162.9 158.3 20.8 7.4 27.5 38 40 A N T 3 S+ 0 0 87 -2,-0.3 106,-0.1 1,-0.3 3,-0.0 -0.294 125.4 3.3 -46.4 126.3 18.1 10.0 27.7 39 41 A K T 3 S+ 0 0 50 104,-0.2 106,-2.4 1,-0.1 107,-2.0 0.452 113.7 100.5 75.0 5.0 14.9 8.3 26.4 40 42 A I E < +Cd 37 146A 0 -3,-2.6 -3,-1.5 105,-0.2 -4,-1.3 -0.974 44.5 175.6-132.1 119.5 16.6 4.9 26.0 41 43 A W E -Cd 35 147A 0 105,-2.4 107,-2.3 -2,-0.4 2,-0.4 -0.854 18.0-147.8-118.7 155.6 16.4 1.9 28.3 42 44 A V E -Cd 34 148A 0 -8,-2.7 -8,-2.4 -2,-0.3 107,-0.2 -0.988 6.2-167.9-121.8 130.7 17.7 -1.7 28.2 43 45 A I E - d 0 149A 0 105,-3.0 2,-2.3 -2,-0.4 107,-1.0 -0.941 11.3-154.7-117.1 103.5 15.8 -4.6 29.8 44 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 105,-0.1 -0.356 59.8 102.7 -78.7 62.7 18.1 -7.7 29.9 45 47 A E E S- 0 0 37 -2,-2.3 105,-1.9 -14,-0.1 2,-0.1 -0.978 81.8 -98.3-135.1 153.5 15.2 -10.1 30.0 46 48 A R E - d 0 150A 11 27,-0.4 2,-1.6 -2,-0.3 106,-0.2 -0.476 49.3-108.2 -64.7 137.1 13.5 -12.4 27.5 47 49 A D + 0 0 0 103,-0.9 106,-0.2 104,-0.8 4,-0.1 -0.572 65.8 139.2 -77.8 86.9 10.4 -10.6 26.2 48 50 A T + 0 0 46 -2,-1.6 -1,-0.2 104,-0.1 6,-0.1 0.119 67.4 62.8-100.4 16.5 7.5 -12.4 27.8 49 51 A F S S+ 0 0 51 -3,-0.0 -2,-0.1 -23,-0.0 6,-0.1 0.751 82.1 62.4-114.7 -38.7 5.7 -9.1 28.4 50 52 A T S S+ 0 0 20 1,-0.2 5,-0.1 4,-0.1 -2,-0.1 0.800 107.1 39.9 -75.4 -23.5 4.8 -7.1 25.3 51 53 A N > - 0 0 42 3,-0.3 3,-2.0 -4,-0.1 -1,-0.2 -0.981 65.8-151.9-130.0 122.8 2.5 -9.7 23.8 52 54 A P T 3 S+ 0 0 129 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.723 99.8 55.5 -60.9 -28.4 -0.1 -11.7 25.8 53 55 A E T 3 S+ 0 0 180 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.387 105.1 55.8 -84.0 -1.4 0.1 -14.6 23.3 54 56 A E < + 0 0 59 -3,-2.0 -3,-0.3 1,-0.1 -1,-0.2 -0.404 64.9 128.8-129.8 56.3 3.8 -14.8 23.7 55 57 A G + 0 0 45 -3,-0.5 2,-0.3 -6,-0.1 -7,-0.1 0.378 62.2 50.7 -98.1 2.2 4.2 -15.3 27.4 56 58 A D S S- 0 0 84 -3,-0.1 97,-0.5 2,-0.1 -9,-0.0 -0.824 70.0-131.0-137.3 179.1 6.5 -18.3 27.3 57 59 A L + 0 0 30 -2,-0.3 12,-0.3 95,-0.1 98,-0.1 0.191 64.9 107.1-120.2 14.7 9.7 -19.4 25.7 58 60 A N S S- 0 0 90 1,-0.1 -2,-0.1 11,-0.1 95,-0.1 -0.590 74.6 -96.8 -90.4 156.4 9.1 -22.9 24.3 59 61 A P 0 0 55 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.260 360.0 360.0 -61.0 157.5 8.7 -23.7 20.6 60 62 A P 0 0 152 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.780 360.0 360.0 -85.8 360.0 5.2 -23.9 19.1 61 ! 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 62 67 A Q 0 0 153 0, 0.0 4,-0.1 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 134.5 9.7 -24.8 13.8 63 68 A V - 0 0 90 2,-0.1 3,-0.2 1,-0.1 355,-0.1 -0.296 360.0-108.9 -68.1 156.1 10.3 -22.5 10.8 64 69 A P S S+ 0 0 35 0, 0.0 2,-1.5 0, 0.0 -1,-0.1 0.951 113.1 53.7 -51.0 -53.4 13.7 -23.0 9.2 65 70 A V S S+ 0 0 34 349,-0.1 2,-0.3 352,-0.0 -2,-0.1 -0.662 90.8 94.0 -91.9 86.9 15.0 -19.7 10.4 66 71 A S - 0 0 0 -2,-1.5 2,-0.3 -3,-0.2 302,-0.1 -0.954 49.2-160.4-161.0 161.8 14.4 -19.9 14.1 67 72 A Y - 0 0 52 -2,-0.3 88,-2.6 86,-0.0 89,-0.4 -0.941 8.4-163.2-155.4 130.1 16.3 -20.9 17.2 68 73 A Y + 0 0 42 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.933 24.6 147.5-121.1 138.0 14.9 -21.9 20.6 69 74 A D > - 0 0 53 84,-0.5 3,-1.7 -2,-0.4 -11,-0.1 -0.608 24.6-163.0-162.9 101.6 16.5 -22.2 24.0 70 75 A S T 3 S+ 0 0 59 1,-0.3 -12,-0.1 -2,-0.2 -13,-0.0 0.635 88.8 57.7 -65.1 -11.7 14.2 -21.4 26.9 71 76 A T T > S+ 0 0 80 -14,-0.1 3,-1.1 3,-0.0 -1,-0.3 0.562 75.5 115.8 -95.9 -10.4 17.2 -20.9 29.3 72 77 A Y T < S+ 0 0 6 -3,-1.7 -26,-0.1 1,-0.3 -3,-0.1 -0.404 84.0 12.4 -63.1 136.2 19.0 -18.2 27.3 73 78 A L T 3 S+ 0 0 2 -2,-0.1 -27,-0.4 -28,-0.1 -1,-0.3 0.812 93.3 114.5 68.1 38.3 19.2 -14.9 29.2 74 79 A S < + 0 0 69 -3,-1.1 2,-0.2 -29,-0.1 -2,-0.1 0.615 58.2 71.6-106.8 -19.9 18.1 -16.4 32.5 75 80 A T S > S- 0 0 67 -4,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.652 82.0-120.0-102.9 157.6 21.3 -15.9 34.6 76 81 A D H > S+ 0 0 72 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.870 113.5 53.8 -60.3 -38.1 22.9 -12.8 36.0 77 82 A N H > S+ 0 0 107 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.909 108.4 49.2 -65.9 -41.7 26.1 -13.4 34.0 78 83 A E H > S+ 0 0 51 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.917 112.2 48.8 -63.1 -38.4 24.2 -13.6 30.8 79 84 A K H X S+ 0 0 20 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.899 110.1 51.4 -69.1 -36.2 22.3 -10.4 31.7 80 85 A D H X S+ 0 0 27 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.947 113.5 44.3 -63.0 -46.5 25.6 -8.7 32.5 81 86 A N H X S+ 0 0 33 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.847 110.9 55.0 -68.7 -32.5 27.0 -9.7 29.1 82 87 A Y H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.946 109.5 46.8 -61.7 -49.1 23.8 -8.7 27.3 83 88 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.905 115.0 46.1 -62.4 -40.5 24.0 -5.2 28.8 84 89 A K H X S+ 0 0 79 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.889 113.5 49.4 -68.8 -40.0 27.7 -4.9 27.9 85 90 A G H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.935 112.1 46.7 -68.3 -45.7 27.1 -6.3 24.4 86 91 A V H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.934 112.5 51.5 -61.6 -42.3 24.2 -4.0 23.6 87 92 A T H X S+ 0 0 6 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.935 108.3 51.3 -59.1 -45.6 26.2 -1.0 25.0 88 93 A K H X S+ 0 0 23 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.891 109.2 50.6 -60.6 -39.4 29.1 -1.8 22.8 89 94 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.901 107.9 52.0 -68.8 -40.2 26.9 -2.0 19.7 90 95 A F H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.919 111.7 48.3 -58.0 -42.0 25.3 1.4 20.5 91 96 A E H X S+ 0 0 14 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.904 109.8 51.2 -66.5 -38.4 28.9 2.8 20.8 92 97 A R H < S+ 0 0 5 -4,-2.4 4,-0.4 2,-0.2 -2,-0.2 0.930 114.3 44.4 -62.3 -45.6 29.9 1.2 17.5 93 98 A I H >< S+ 0 0 0 -4,-2.6 3,-1.7 1,-0.2 6,-0.5 0.955 113.4 49.5 -58.8 -50.4 26.9 2.7 15.8 94 99 A Y H 3< S+ 0 0 72 -4,-2.9 6,-0.3 1,-0.3 -1,-0.2 0.778 98.6 68.6 -65.5 -25.9 27.4 6.1 17.4 95 100 A S T 3< S+ 0 0 57 -4,-1.9 2,-0.3 -5,-0.2 -1,-0.3 0.622 91.2 74.2 -70.5 -12.4 31.1 6.2 16.4 96 101 A T S <> S- 0 0 15 -3,-1.7 4,-2.6 -4,-0.4 5,-0.2 -0.748 86.9-127.5 -99.1 149.4 30.0 6.5 12.8 97 102 A D H > S+ 0 0 100 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.926 111.8 50.9 -59.9 -40.3 28.6 9.8 11.4 98 103 A L H > S+ 0 0 4 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.904 111.1 48.3 -63.9 -43.5 25.5 8.0 10.1 99 104 A G H > S+ 0 0 0 -6,-0.5 4,-2.7 2,-0.2 -5,-0.2 0.876 108.7 52.0 -65.3 -39.0 24.9 6.3 13.4 100 105 A R H X S+ 0 0 97 -4,-2.6 4,-2.3 -7,-0.4 -1,-0.2 0.914 111.1 49.6 -61.1 -44.5 25.3 9.5 15.3 101 106 A M H X S+ 0 0 59 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.953 112.7 46.0 -56.9 -50.0 22.7 11.1 12.9 102 107 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.928 113.3 48.2 -61.6 -47.3 20.2 8.2 13.4 103 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.880 110.6 52.1 -66.2 -35.5 20.5 8.1 17.2 104 109 A T H X S+ 0 0 41 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.934 110.2 48.5 -63.0 -46.3 20.1 11.9 17.4 105 110 A S H X S+ 0 0 15 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.904 111.4 51.3 -58.7 -41.0 16.9 11.6 15.3 106 111 A I H >< S+ 0 0 0 -4,-2.4 3,-0.8 2,-0.2 -2,-0.2 0.933 110.1 47.1 -63.3 -48.0 15.7 8.8 17.5 107 112 A V H 3< S+ 0 0 23 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.875 113.9 48.2 -64.3 -35.7 16.2 10.7 20.8 108 113 A R H 3< S+ 0 0 159 -4,-2.2 2,-1.5 1,-0.2 -1,-0.2 0.640 90.0 90.0 -74.4 -13.8 14.5 13.8 19.3 109 114 A G << + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.8 3,-0.1 -0.205 59.9 176.3 -86.3 49.8 11.6 11.7 18.1 110 115 A I - 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0 0 43 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.406 25.9-117.7 -77.9 158.2 4.7 23.4 30.1 305 310 A L H > S+ 0 0 28 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.915 116.7 51.9 -60.0 -43.8 2.5 23.7 27.0 306 311 A Q H > S+ 0 0 145 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.849 108.4 51.0 -67.0 -30.3 5.2 25.9 25.4 307 312 A Y H > S+ 0 0 134 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.959 112.6 45.5 -67.5 -49.7 7.9 23.4 26.2 308 313 A M H X S+ 0 0 8 -4,-2.5 4,-2.0 1,-0.2 5,-0.2 0.895 110.2 53.2 -64.1 -36.6 6.0 20.5 24.6 309 314 A K H X S+ 0 0 32 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.922 110.3 49.7 -63.9 -36.1 5.0 22.6 21.6 310 315 A N H X S+ 0 0 58 -4,-1.8 4,-2.7 1,-0.2 5,-0.2 0.898 105.9 55.6 -64.6 -42.1 8.7 23.3 21.2 311 316 A V H X S+ 0 0 13 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.911 113.2 41.7 -54.8 -45.2 9.6 19.6 21.5 312 317 A F H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 6,-0.4 0.855 110.0 56.6 -79.3 -30.3 7.2 18.8 18.6 313 318 A K H X>S+ 0 0 62 -4,-2.5 5,-1.6 -5,-0.2 4,-0.9 0.942 113.6 42.4 -57.2 -46.0 8.3 21.8 16.5 314 319 A E H <5S+ 0 0 119 -4,-2.7 -2,-0.2 3,-0.2 -1,-0.2 0.887 114.1 50.3 -71.3 -38.6 11.8 20.4 16.8 315 320 A K H <5S+ 0 0 2 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.952 123.2 29.3 -61.0 -51.6 10.8 16.8 16.1 316 321 A Y H <5S- 0 0 2 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.415 104.6-123.4 -94.0 -0.3 8.8 17.5 13.0 317 322 A L T <5 - 0 0 85 -4,-0.9 12,-0.4 -5,-0.2 -3,-0.2 0.880 47.3-179.1 55.3 46.4 10.8 20.6 12.0 318 323 A L < - 0 0 10 -5,-1.6 2,-0.3 -6,-0.4 10,-0.2 -0.324 27.8-120.8 -73.0 151.6 7.6 22.7 12.0 319 324 A S E -O 327 0F 38 8,-2.7 8,-2.1 -2,-0.1 2,-0.4 -0.766 26.6-162.0 -89.7 143.8 7.5 26.4 11.1 320 325 A E E -O 326 0F 86 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.994 3.6-150.9-129.7 122.0 6.2 28.7 13.8 321 326 A D > - 0 0 77 4,-2.3 3,-1.3 -2,-0.4 6,-0.0 -0.253 37.8 -93.1 -84.9 178.8 4.9 32.2 13.2 322 327 A T T 3 S+ 0 0 154 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.881 125.2 55.1 -62.9 -36.6 5.1 35.0 15.7 323 328 A S T 3 S- 0 0 104 2,-0.1 -1,-0.3 1,-0.1 -3,-0.0 0.602 123.2-105.5 -71.5 -12.9 1.6 34.4 17.1 324 329 A G < + 0 0 22 -3,-1.3 2,-0.3 1,-0.3 -2,-0.1 0.586 69.2 148.0 102.5 10.1 2.8 30.8 17.8 325 330 A K - 0 0 116 1,-0.0 -4,-2.3 -5,-0.0 2,-0.3 -0.641 35.4-143.2 -83.8 133.6 0.9 29.0 14.9 326 331 A F E +O 320 0F 6 -2,-0.3 2,-0.3 -37,-0.3 -6,-0.2 -0.718 22.4 169.6 -93.3 149.3 2.6 25.9 13.4 327 332 A S E -O 319 0F 63 -8,-2.1 -8,-2.7 -2,-0.3 2,-0.5 -0.963 35.0-111.7-145.1 161.2 2.6 24.8 9.8 328 333 A V - 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