==== 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 3BOK . 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) . 18785.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 64.2 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 . 50 12.0 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 . 108 26.0 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 0 1 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 . 3 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 1 A M 0 0 200 0, 0.0 2,-0.2 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 127.3 32.2 11.0 22.9 2 2 A Q - 0 0 109 1,-0.1 3,-0.1 3,-0.0 89,-0.1 -0.504 360.0-151.4 -91.3 149.4 30.2 8.1 24.1 3 3 A F S S+ 0 0 6 1,-0.2 2,-0.6 -2,-0.2 -1,-0.1 0.795 93.5 48.4 -79.2 -32.6 26.5 7.4 23.7 4 4 A V - 0 0 0 1,-0.1 -1,-0.2 83,-0.1 33,-0.1 -0.923 66.9-170.5-117.6 105.9 26.4 5.4 26.9 5 5 A N + 0 0 134 -2,-0.6 2,-0.5 31,-0.5 -1,-0.1 0.822 69.6 56.8 -70.9 -27.4 28.0 7.2 29.8 6 6 A K - 0 0 99 30,-0.3 2,-1.5 1,-0.0 -1,-0.1 -0.894 67.8-147.4-112.0 137.8 27.8 4.3 32.3 7 7 A Q - 0 0 113 -2,-0.5 77,-0.1 80,-0.0 -2,-0.0 -0.679 36.3-156.3 -93.2 74.9 29.3 0.9 31.8 8 8 A F - 0 0 6 -2,-1.5 2,-0.4 75,-0.1 79,-0.1 -0.249 12.1-151.1 -56.1 146.1 26.6 -0.8 33.8 9 9 A N > - 0 0 65 1,-0.1 3,-2.1 74,-0.1 71,-0.1 -0.925 23.0-125.9-108.1 143.2 27.1 -4.1 35.4 10 10 A Y T 3 S+ 0 0 11 -2,-0.4 -1,-0.1 1,-0.3 67,-0.1 0.844 109.9 52.1 -58.8 -33.7 23.9 -6.2 35.8 11 11 A K T 3 S+ 0 0 134 65,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.365 78.1 126.1 -88.9 7.3 24.5 -6.5 39.5 12 12 A D S < S- 0 0 43 -3,-2.1 -4,-0.0 1,-0.1 0, 0.0 -0.380 72.9 -95.8 -60.6 142.8 24.9 -2.8 40.1 13 13 A P - 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.279 39.4-104.5 -65.2 143.7 22.5 -1.7 42.8 14 14 A V + 0 0 76 1,-0.1 6,-0.2 -3,-0.1 18,-0.0 -0.332 34.9 176.1 -59.0 144.0 19.1 -0.2 41.9 15 15 A N - 0 0 60 4,-2.9 5,-0.2 -2,-0.0 -1,-0.1 0.356 42.9-121.0-127.9 -2.4 18.8 3.5 42.3 16 16 A G S S+ 0 0 5 3,-2.0 4,-0.2 118,-0.2 -2,-0.1 0.543 99.1 65.6 76.1 3.8 15.3 4.1 40.9 17 17 A V S S- 0 0 84 2,-0.5 3,-0.1 117,-0.1 -1,-0.1 0.684 121.9 -5.8-123.3 -71.0 16.7 6.5 38.2 18 18 A D S S+ 0 0 27 1,-0.3 17,-2.6 16,-0.1 2,-0.4 0.470 137.0 45.6-113.0 -1.3 18.9 4.7 35.7 19 19 A I E S+A 34 0A 9 15,-0.2 -4,-2.9 2,-0.1 -3,-2.0 -0.958 87.0 136.1-133.5 112.5 19.0 1.3 37.3 20 20 A A E -A 33 0A 1 13,-2.2 13,-2.8 -2,-0.4 2,-0.4 -0.997 58.8-106.7-155.3 154.7 15.5 0.4 38.3 21 21 A Y E +A 32 0A 100 -2,-0.3 112,-2.7 112,-0.3 2,-0.3 -0.754 51.0 177.4 -83.5 132.4 12.8 -2.2 38.5 22 22 A I E -AB 31 132A 0 9,-2.4 9,-2.5 -2,-0.4 2,-0.4 -0.904 28.5-144.9-135.2 160.9 10.1 -1.3 36.0 23 23 A K E - B 0 131A 51 108,-2.5 108,-2.7 -2,-0.3 6,-0.0 -0.967 17.9-142.0-123.0 148.0 6.8 -2.4 34.5 24 24 A I 0 0 16 -2,-0.4 106,-0.1 106,-0.2 103,-0.1 -0.737 360.0 360.0-105.8 158.7 5.8 -1.9 30.9 25 25 A P 0 0 51 0, 0.0 105,-0.0 0, 0.0 104,-0.0 -0.144 360.0 360.0 -89.2 360.0 2.3 -1.0 29.9 26 ! 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 27 29 A Q 0 0 234 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.4 -0.2 -8.4 35.0 28 30 A M - 0 0 28 -4,-0.0 3,-0.1 3,-0.0 21,-0.0 -0.991 360.0-116.4-146.1 154.2 3.7 -8.7 35.2 29 31 A Q - 0 0 153 -2,-0.3 -7,-0.1 1,-0.1 0, 0.0 -0.626 49.1 -90.7 -81.0 151.8 6.3 -8.7 37.8 30 32 A P - 0 0 35 0, 0.0 2,-0.4 0, 0.0 -7,-0.2 -0.308 41.8-150.9 -61.5 148.4 8.8 -5.8 37.8 31 33 A V E -A 22 0A 11 -9,-2.5 -9,-2.4 -3,-0.1 2,-0.4 -0.925 20.2-108.9-121.8 146.1 12.0 -6.4 35.7 32 34 A K E +A 21 0A 13 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.589 45.5 179.0 -77.0 130.1 15.4 -4.8 36.3 33 35 A A E -A 20 0A 0 -13,-2.8 -13,-2.2 -2,-0.4 2,-0.4 -0.900 21.6-143.3-136.1 158.1 16.2 -2.3 33.6 34 36 A F E -AC 19 42A 0 8,-2.5 8,-2.8 -2,-0.3 2,-0.9 -0.989 9.9-143.6-131.2 125.9 19.0 0.1 32.7 35 37 A K E + C 0 41A 49 -17,-2.6 6,-0.3 -2,-0.4 3,-0.1 -0.784 22.7 175.1 -90.7 101.4 18.7 3.6 31.2 36 38 A I E - 0 0 8 4,-1.3 -31,-0.5 -2,-0.9 2,-0.3 0.714 65.1 -5.0 -84.2 -20.0 21.6 3.8 28.8 37 39 A H E > S- C 0 40A 57 3,-1.5 3,-2.6 -33,-0.1 -1,-0.2 -0.962 98.2 -60.6-162.8 157.7 20.8 7.2 27.4 38 40 A N T 3 S+ 0 0 86 -2,-0.3 106,-0.1 1,-0.3 3,-0.0 -0.299 125.1 3.0 -44.0 124.7 18.0 9.8 27.6 39 41 A K T 3 S+ 0 0 50 104,-0.2 106,-2.4 1,-0.1 107,-2.0 0.438 113.5 100.3 77.3 5.7 14.8 8.1 26.3 40 42 A I E < +Cd 37 146A 0 -3,-2.6 -3,-1.5 105,-0.2 -4,-1.3 -0.970 44.2 175.9-133.3 120.3 16.5 4.7 25.9 41 43 A W E -Cd 35 147A 0 105,-2.4 107,-2.3 -2,-0.4 2,-0.4 -0.855 17.6-148.0-120.4 153.5 16.3 1.7 28.2 42 44 A V E -Cd 34 148A 0 -8,-2.8 -8,-2.5 -2,-0.3 107,-0.2 -0.986 6.0-167.9-120.7 131.5 17.6 -1.8 28.1 43 45 A I E - d 0 149A 0 105,-3.0 2,-2.3 -2,-0.4 107,-0.9 -0.938 11.6-154.0-118.8 104.1 15.8 -4.7 29.7 44 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 105,-0.1 -0.363 59.9 102.7 -78.9 60.0 18.0 -7.8 29.8 45 47 A E E S- 0 0 36 -2,-2.3 105,-1.9 -14,-0.1 2,-0.2 -0.975 81.6 -98.3-134.0 153.0 15.1 -10.3 29.9 46 48 A R E - d 0 150A 13 27,-0.4 2,-1.6 -2,-0.3 106,-0.2 -0.492 49.1-108.6 -64.0 140.1 13.5 -12.5 27.4 47 49 A D + 0 0 0 103,-0.9 106,-0.2 104,-0.8 4,-0.1 -0.551 65.0 139.8 -82.2 90.7 10.3 -10.7 26.1 48 50 A T + 0 0 46 -2,-1.6 -1,-0.2 104,-0.1 6,-0.1 0.121 67.4 63.3-102.5 16.5 7.5 -12.6 27.6 49 51 A F S S+ 0 0 59 -3,-0.0 -2,-0.1 -21,-0.0 6,-0.1 0.765 81.1 62.7-114.4 -38.9 5.7 -9.3 28.2 50 52 A T S S+ 0 0 13 1,-0.2 5,-0.1 4,-0.1 -2,-0.1 0.796 107.1 39.0 -73.5 -27.0 4.8 -7.3 25.2 51 53 A N > - 0 0 38 3,-0.3 3,-2.1 -4,-0.1 -1,-0.2 -0.978 65.7-152.2-128.6 119.2 2.4 -9.8 23.6 52 54 A P T 3 S+ 0 0 127 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.700 99.8 55.9 -59.4 -27.0 -0.0 -11.9 25.7 53 55 A E T 3 S+ 0 0 179 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.411 104.7 56.9 -83.9 -1.4 -0.0 -14.7 23.1 54 56 A E < + 0 0 63 -3,-2.1 -3,-0.3 1,-0.1 -1,-0.2 -0.422 65.4 129.2-129.3 59.0 3.8 -14.9 23.5 55 57 A G + 0 0 45 -3,-0.4 2,-0.3 -6,-0.1 -7,-0.1 0.370 60.8 50.0 -98.8 1.3 4.2 -15.5 27.2 56 58 A D - 0 0 84 -3,-0.1 97,-0.5 2,-0.1 -9,-0.0 -0.825 69.7-130.7-138.8 176.9 6.5 -18.5 27.1 57 59 A L + 0 0 30 -2,-0.3 12,-0.3 95,-0.1 98,-0.1 0.147 65.6 107.4-120.8 17.8 9.7 -19.5 25.6 58 60 A N S S- 0 0 86 1,-0.1 -2,-0.1 10,-0.1 95,-0.1 -0.577 76.6 -92.2 -94.4 157.7 9.0 -23.0 24.1 59 61 A P 0 0 54 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.259 360.0 360.0 -59.3 157.6 8.7 -23.8 20.4 60 62 A P 0 0 149 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.328 360.0 360.0 -58.7 360.0 5.1 -23.8 19.0 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 0 149 0, 0.0 4,-0.1 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 142.6 9.7 -24.8 13.7 63 68 A V - 0 0 88 2,-0.1 3,-0.1 1,-0.1 355,-0.1 -0.332 360.0-110.0 -76.4 155.9 10.4 -22.6 10.7 64 69 A P S S+ 0 0 34 0, 0.0 2,-1.5 0, 0.0 -1,-0.1 0.951 113.0 52.0 -52.4 -53.8 13.7 -23.0 9.1 65 70 A V S S+ 0 0 34 349,-0.1 2,-0.3 352,-0.0 -2,-0.1 -0.665 91.3 95.8 -91.0 88.0 15.1 -19.8 10.3 66 71 A S - 0 0 0 -2,-1.5 2,-0.3 -3,-0.1 302,-0.1 -0.951 49.4-159.9-161.0 159.9 14.4 -20.0 14.0 67 72 A Y - 0 0 50 -2,-0.3 88,-2.6 86,-0.0 89,-0.4 -0.944 8.3-163.0-151.3 130.1 16.3 -21.0 17.1 68 73 A Y B +H 154 0B 41 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.935 25.0 146.4-119.9 138.7 14.9 -22.0 20.5 69 74 A D > - 0 0 52 84,-0.5 3,-1.7 -2,-0.4 -11,-0.1 -0.643 24.7-163.5-163.7 99.5 16.5 -22.3 23.9 70 75 A S T 3 S+ 0 0 60 1,-0.3 -12,-0.1 -2,-0.2 -13,-0.0 0.642 88.7 57.7 -62.0 -14.4 14.2 -21.5 26.8 71 76 A T T > S+ 0 0 80 -14,-0.1 3,-1.1 2,-0.0 -1,-0.3 0.541 75.6 115.6 -93.0 -12.3 17.2 -21.1 29.1 72 77 A Y T < S+ 0 0 6 -3,-1.7 -26,-0.1 1,-0.3 -3,-0.1 -0.401 83.7 12.0 -62.9 134.4 19.0 -18.3 27.1 73 78 A L T 3 S+ 0 0 2 -28,-0.1 -27,-0.4 -2,-0.1 -1,-0.3 0.811 93.8 113.8 69.1 38.3 19.2 -15.0 29.0 74 79 A S < + 0 0 69 -3,-1.1 2,-0.2 -29,-0.1 -2,-0.1 0.633 57.8 71.9-107.1 -17.9 18.1 -16.5 32.4 75 80 A T S > S- 0 0 66 -4,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.649 82.2-120.2-103.4 159.5 21.3 -16.1 34.4 76 81 A D H > S+ 0 0 70 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.874 113.2 54.2 -64.5 -36.0 22.9 -13.0 35.8 77 82 A N H > S+ 0 0 108 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.903 108.6 48.9 -67.3 -40.6 26.1 -13.5 33.9 78 83 A E H > S+ 0 0 50 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.909 111.8 48.9 -62.7 -40.6 24.1 -13.7 30.7 79 84 A K H X S+ 0 0 20 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.894 110.2 51.7 -66.0 -34.8 22.3 -10.6 31.5 80 85 A D H X S+ 0 0 31 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.948 113.1 44.3 -64.9 -46.1 25.5 -8.8 32.4 81 86 A N H X S+ 0 0 35 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.847 110.5 55.8 -68.7 -32.4 27.0 -9.8 29.0 82 87 A Y H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.942 109.5 46.5 -63.7 -48.7 23.7 -8.9 27.2 83 88 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.923 115.1 45.9 -58.7 -47.3 24.0 -5.4 28.7 84 89 A K H X S+ 0 0 80 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.897 113.6 48.8 -65.5 -37.6 27.6 -5.0 27.7 85 90 A G H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.924 112.4 46.8 -69.7 -45.8 27.1 -6.4 24.3 86 91 A V H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.935 112.4 51.9 -60.7 -40.7 24.1 -4.1 23.5 87 92 A T H X S+ 0 0 6 -4,-2.4 4,-2.3 -5,-0.3 -2,-0.2 0.934 108.3 50.9 -60.3 -45.1 26.1 -1.1 24.9 88 93 A K H X S+ 0 0 23 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.882 109.0 51.1 -60.9 -40.4 29.1 -2.0 22.7 89 94 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.909 108.1 51.6 -67.6 -42.3 26.8 -2.1 19.6 90 95 A F H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.908 111.9 48.1 -54.2 -45.0 25.3 1.3 20.4 91 96 A E H X S+ 0 0 15 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.913 109.9 51.4 -65.5 -36.3 28.9 2.6 20.7 92 97 A R H < S+ 0 0 5 -4,-2.6 4,-0.4 2,-0.2 -2,-0.2 0.934 114.2 44.4 -64.5 -44.9 29.9 1.0 17.4 93 98 A I H >< S+ 0 0 0 -4,-2.6 3,-1.8 1,-0.2 6,-0.5 0.954 113.3 49.9 -60.3 -51.1 26.8 2.6 15.8 94 99 A Y H 3< S+ 0 0 43 -4,-2.9 6,-0.2 1,-0.3 -1,-0.2 0.787 98.5 68.1 -65.3 -24.6 27.3 6.0 17.4 95 100 A S T 3< S+ 0 0 53 -4,-1.9 2,-0.3 -5,-0.2 -1,-0.3 0.606 91.3 75.0 -72.9 -10.3 31.0 6.1 16.3 96 101 A T S <> S- 0 0 15 -3,-1.8 4,-2.5 -4,-0.4 5,-0.2 -0.762 86.8-127.6 -97.9 149.7 29.9 6.4 12.7 97 102 A D H > S+ 0 0 100 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.931 111.9 50.1 -60.6 -40.3 28.6 9.7 11.4 98 103 A L H > S+ 0 0 4 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.909 110.7 48.5 -65.2 -41.5 25.5 7.8 10.1 99 104 A G H > S+ 0 0 0 -6,-0.5 4,-2.9 1,-0.2 -5,-0.2 0.882 109.4 52.0 -67.9 -38.4 24.8 6.1 13.4 100 105 A R H X S+ 0 0 98 -4,-2.5 4,-2.3 -7,-0.4 -1,-0.2 0.909 110.6 49.6 -61.8 -43.7 25.2 9.4 15.3 101 106 A M H X S+ 0 0 56 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.958 113.1 45.8 -58.6 -49.1 22.7 10.9 12.9 102 107 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.918 113.1 48.6 -61.1 -48.8 20.2 8.0 13.4 103 108 A L H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 -1,-0.2 0.888 110.9 51.7 -65.2 -36.1 20.5 7.9 17.2 104 109 A T H X S+ 0 0 42 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.939 110.1 48.8 -61.6 -45.4 20.0 11.7 17.3 105 110 A S H X S+ 0 0 16 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.901 111.3 50.9 -59.6 -41.6 16.9 11.4 15.3 106 111 A I H >< S+ 0 0 0 -4,-2.4 3,-0.8 2,-0.2 -2,-0.2 0.936 110.1 47.7 -62.4 -47.2 15.7 8.6 17.5 107 112 A V H 3< S+ 0 0 23 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.887 113.6 48.1 -66.2 -32.8 16.2 10.6 20.7 108 113 A R H 3< S+ 0 0 156 -4,-2.3 2,-1.5 1,-0.2 -1,-0.3 0.641 90.0 90.1 -76.5 -15.2 14.5 13.6 19.3 109 114 A G << + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.8 3,-0.1 -0.237 59.2 176.0 -85.6 51.4 11.6 11.5 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 -0.424 24.8-118.6 -81.7 156.8 4.7 23.2 30.0 305 310 A L H > S+ 0 0 27 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.918 116.5 51.9 -55.2 -47.5 2.6 23.5 27.0 306 311 A Q H > S+ 0 0 144 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.862 108.8 50.2 -63.8 -33.6 5.2 25.7 25.4 307 312 A Y H > S+ 0 0 135 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.958 112.7 45.8 -65.4 -49.0 8.0 23.2 26.1 308 313 A M H X S+ 0 0 7 -4,-2.5 4,-2.0 1,-0.2 5,-0.2 0.889 110.0 53.7 -66.1 -35.8 6.0 20.3 24.6 309 314 A K H X S+ 0 0 31 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.916 110.2 49.2 -61.6 -37.1 5.0 22.4 21.5 310 315 A N H X S+ 0 0 56 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.901 106.3 56.1 -66.9 -39.9 8.8 23.1 21.1 311 316 A V H X S+ 0 0 12 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.915 112.7 41.3 -54.4 -46.2 9.6 19.4 21.4 312 317 A F H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 6,-0.4 0.858 110.0 57.1 -78.6 -31.2 7.2 18.7 18.5 313 318 A K H X>S+ 0 0 61 -4,-2.5 5,-1.5 -5,-0.2 4,-1.0 0.947 113.4 41.9 -56.8 -45.2 8.4 21.7 16.5 314 319 A E H <5S+ 0 0 117 -4,-2.7 -2,-0.2 3,-0.2 -1,-0.2 0.899 114.6 50.8 -73.0 -36.1 11.9 20.2 16.7 315 320 A K H <5S+ 0 0 2 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.958 123.6 28.4 -64.0 -51.9 10.9 16.6 16.1 316 321 A Y H <5S- 0 0 3 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.426 104.0-123.9 -92.5 -0.5 8.8 17.4 13.0 317 322 A L T <5 - 0 0 81 -4,-1.0 12,-0.4 -5,-0.2 -3,-0.2 0.890 47.5-179.8 53.7 47.1 10.8 20.4 11.9 318 323 A L < - 0 0 9 -5,-1.5 2,-0.3 -6,-0.4 10,-0.2 -0.344 28.0-120.2 -72.5 152.4 7.6 22.5 12.0 319 324 A S E -P 327 0G 38 8,-2.9 8,-2.1 -2,-0.1 2,-0.4 -0.753 26.4-161.7 -89.7 145.1 7.5 26.2 11.1 320 325 A E E -P 326 0G 87 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.996 3.8-150.3-132.2 122.8 6.2 28.5 13.9 321 326 A D > - 0 0 76 4,-2.4 3,-1.1 -2,-0.4 6,-0.0 -0.293 37.9 -94.1 -85.0 176.2 4.9 32.0 13.2 322 327 A T T 3 S+ 0 0 153 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.867 125.1 56.3 -61.9 -36.0 5.2 34.8 15.8 323 328 A S T 3 S- 0 0 119 2,-0.1 -1,-0.3 1,-0.1 -3,-0.0 0.704 122.8-105.6 -69.1 -20.9 1.6 34.2 17.1 324 329 A G < + 0 0 24 -3,-1.1 2,-0.4 1,-0.3 -2,-0.1 0.552 69.9 147.1 108.5 9.2 2.7 30.6 17.8 325 330 A K - 0 0 118 1,-0.0 -4,-2.4 -32,-0.0 -1,-0.3 -0.651 36.5-142.9 -82.2 132.9 0.9 28.9 15.0 326 331 A F E +P 320 0G 5 -2,-0.4 2,-0.3 -37,-0.3 -6,-0.2 -0.685 22.5 170.0 -94.6 147.9 2.6 25.8 13.5 327 332 A S E -P 319 0G 64 -8,-2.1 -8,-2.9 -2,-0.3 2,-0.5 -0.967 34.4-111.2-145.2 161.4 2.6 24.7 9.9 328 333 A V - 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