==== 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 TOXIN/TOXIN INHIBITOR 17-DEC-07 3BOO . COMPND 2 MOLECULE: NEUROTOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR N.R.SILVAGGI,K.N.ALLEN . 426 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18673.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 11.7 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 . 35 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 25.4 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 0 208 0, 0.0 2,-0.3 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 135.9 32.8 11.1 23.0 2 2 A Q - 0 0 89 1,-0.1 3,-0.1 3,-0.0 89,-0.1 -0.695 360.0-147.5-102.4 149.3 30.9 8.0 24.1 3 3 A F S S+ 0 0 7 -2,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.804 94.4 49.2 -77.7 -32.2 27.1 7.3 23.8 4 4 A V - 0 0 0 1,-0.1 -1,-0.2 83,-0.1 35,-0.1 -0.923 66.3-171.6-116.3 104.0 27.0 5.3 27.0 5 5 A N + 0 0 120 -2,-0.6 2,-0.4 33,-0.5 -1,-0.1 0.814 69.1 57.6 -70.6 -26.1 28.6 7.1 29.9 6 6 A K - 0 0 100 32,-0.3 2,-1.4 1,-0.0 -1,-0.1 -0.889 67.5-148.2-113.1 137.4 28.5 4.2 32.4 7 7 A Q - 0 0 115 -2,-0.4 77,-0.1 80,-0.0 -2,-0.0 -0.688 36.3-156.7 -96.8 74.9 30.0 0.8 31.9 8 8 A F - 0 0 7 -2,-1.4 2,-0.4 75,-0.1 79,-0.1 -0.211 12.4-150.6 -54.0 142.9 27.3 -0.9 33.9 9 9 A N > - 0 0 69 1,-0.1 3,-1.9 74,-0.1 71,-0.1 -0.928 22.5-126.3-105.0 142.5 27.8 -4.2 35.6 10 10 A Y T 3 S+ 0 0 11 -2,-0.4 -1,-0.1 1,-0.3 67,-0.1 0.845 109.9 52.2 -56.4 -35.6 24.6 -6.3 36.0 11 11 A K T 3 S+ 0 0 138 65,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.357 77.9 126.2 -86.6 4.7 25.2 -6.7 39.8 12 12 A D S < S- 0 0 43 -3,-1.9 -4,-0.0 1,-0.1 0, 0.0 -0.402 72.8 -97.7 -59.1 137.9 25.6 -2.9 40.3 13 13 A P - 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.248 39.5-104.6 -59.9 139.3 23.2 -1.8 43.1 14 14 A V + 0 0 75 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.351 34.6 177.8 -57.9 145.9 19.8 -0.3 42.1 15 15 A N - 0 0 57 4,-2.7 5,-0.2 -2,-0.0 -1,-0.1 0.388 42.1-121.0-128.3 -3.5 19.6 3.5 42.5 16 16 A G S S+ 0 0 6 3,-2.1 4,-0.2 118,-0.2 -2,-0.1 0.540 98.7 66.5 74.0 6.3 16.0 4.1 41.1 17 17 A V S S- 0 0 85 2,-0.6 3,-0.1 117,-0.1 -1,-0.1 0.684 121.6 -6.6-122.1 -71.9 17.4 6.4 38.4 18 18 A D S S+ 0 0 27 1,-0.3 19,-2.6 18,-0.1 2,-0.4 0.442 136.7 47.0-113.0 -1.3 19.5 4.6 35.8 19 19 A I E S+A 36 0A 9 17,-0.2 -4,-2.7 2,-0.0 -3,-2.1 -0.958 86.8 134.0-129.0 114.4 19.7 1.2 37.5 20 20 A A E -A 35 0A 1 15,-2.3 15,-2.9 -2,-0.4 2,-0.5 -0.996 59.7-105.0-159.3 154.0 16.2 0.3 38.5 21 21 A Y E +A 34 0A 100 -2,-0.3 112,-2.6 112,-0.3 2,-0.3 -0.799 51.2 177.6 -83.1 134.9 13.4 -2.3 38.7 22 22 A I E -AB 33 132A 0 11,-2.3 11,-2.3 -2,-0.5 2,-0.4 -0.892 27.9-144.5-136.8 159.8 10.7 -1.4 36.2 23 23 A K E - B 0 131A 51 108,-2.4 108,-2.6 -2,-0.3 8,-0.0 -0.974 17.0-142.3-123.2 144.3 7.5 -2.4 34.7 24 24 A I - 0 0 7 -2,-0.4 2,-2.0 106,-0.2 106,-0.1 -0.707 29.6-106.5-101.1 156.0 6.4 -2.0 31.1 25 25 A P + 0 0 29 0, 0.0 2,-0.1 0, 0.0 105,-0.0 -0.233 63.9 145.9 -85.3 54.4 2.9 -1.1 30.1 26 26 A N - 0 0 30 -2,-2.0 2,-0.6 2,-0.1 26,-0.1 -0.416 59.4 -99.6 -80.1 160.5 1.9 -4.5 28.8 27 27 A V S S+ 0 0 135 25,-0.2 2,-0.2 24,-0.1 -1,-0.1 -0.764 93.1 24.9 -80.5 121.3 -1.7 -5.8 29.1 28 28 A G S S- 0 0 47 -2,-0.6 2,-0.2 2,-0.0 -2,-0.1 -0.471 101.4 -49.6 111.0 173.0 -1.7 -8.2 32.1 29 29 A Q + 0 0 179 -2,-0.2 2,-0.3 0, 0.0 -2,-0.1 -0.530 50.2 169.8 -86.7 145.9 0.4 -8.6 35.2 30 30 A M - 0 0 12 -2,-0.2 3,-0.1 -4,-0.1 -2,-0.0 -0.973 31.8-120.7-145.8 151.7 4.2 -8.8 35.3 31 31 A Q - 0 0 154 -2,-0.3 -9,-0.1 1,-0.1 0, 0.0 -0.577 48.1 -91.0 -80.8 147.7 6.8 -8.7 38.1 32 32 A P - 0 0 34 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.291 41.2-152.6 -61.0 149.9 9.4 -5.8 37.9 33 33 A V E -A 22 0A 12 -11,-2.3 -11,-2.3 -3,-0.1 2,-0.4 -0.926 21.4-106.1-122.7 150.6 12.6 -6.5 36.1 34 34 A K E +A 21 0A 13 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.592 46.0 177.3 -80.7 131.3 16.0 -4.9 36.5 35 35 A A E -A 20 0A 0 -15,-2.9 -15,-2.3 -2,-0.4 2,-0.4 -0.892 21.6-140.8-135.2 163.4 16.8 -2.4 33.8 36 36 A F E -AC 19 44A 0 8,-2.5 8,-2.7 -2,-0.3 2,-1.0 -0.982 9.7-142.5-136.1 127.6 19.6 -0.0 32.9 37 37 A K E + C 0 43A 47 -19,-2.6 6,-0.2 -2,-0.4 3,-0.1 -0.754 22.8 174.6 -95.4 102.1 19.3 3.5 31.4 38 38 A I E - 0 0 8 4,-1.2 -33,-0.5 -2,-1.0 2,-0.3 0.714 65.8 -4.7 -86.0 -16.4 22.2 3.7 29.0 39 39 A H E > S- C 0 42A 59 3,-1.5 3,-2.5 -35,-0.1 -1,-0.2 -0.954 97.9 -62.2-164.9 159.2 21.4 7.1 27.5 40 40 A N T 3 S+ 0 0 84 -2,-0.3 104,-0.1 1,-0.3 3,-0.1 -0.264 125.2 4.1 -48.9 129.6 18.6 9.7 27.8 41 41 A K T 3 S+ 0 0 50 102,-0.2 104,-2.4 1,-0.1 105,-2.0 0.448 113.4 99.3 71.5 8.3 15.4 8.0 26.5 42 42 A I E < +Cd 39 146A 0 -3,-2.5 -3,-1.5 103,-0.2 -4,-1.2 -0.975 44.9 176.3-135.1 117.5 17.1 4.6 26.0 43 43 A W E -Cd 37 147A 0 103,-2.3 105,-2.2 -2,-0.4 2,-0.4 -0.855 17.5-147.5-118.1 155.9 16.9 1.6 28.4 44 44 A V E -Cd 36 148A 0 -8,-2.7 -8,-2.5 -2,-0.3 105,-0.2 -0.988 5.9-167.8-123.1 127.6 18.2 -2.0 28.3 45 45 A I E - d 0 149A 1 103,-2.9 2,-2.3 -2,-0.4 105,-0.9 -0.935 11.3-154.5-114.4 107.3 16.4 -4.9 29.9 46 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 103,-0.1 -0.375 59.8 102.1 -83.5 60.9 18.7 -8.0 30.0 47 47 A E E S- 0 0 38 -2,-2.3 103,-1.9 -14,-0.1 2,-0.1 -0.979 82.2 -96.8-134.4 154.5 15.8 -10.5 30.1 48 48 A R E - d 0 150A 11 25,-0.4 2,-1.6 -2,-0.3 104,-0.3 -0.477 49.4-108.6 -63.8 138.1 14.1 -12.7 27.6 49 49 A D + 0 0 0 102,-0.9 104,-0.2 101,-0.8 4,-0.1 -0.567 64.8 140.3 -79.8 92.2 11.0 -10.9 26.3 50 50 A T + 0 0 44 -2,-1.6 -1,-0.2 102,-0.1 6,-0.1 0.124 67.1 63.9-106.2 19.0 8.1 -12.8 27.8 51 51 A F S S+ 0 0 33 -21,-0.0 -24,-0.1 -3,-0.0 -2,-0.1 0.763 81.7 61.2-115.9 -39.2 6.3 -9.4 28.4 52 52 A T S S+ 0 0 16 1,-0.2 -25,-0.2 4,-0.1 5,-0.1 0.783 106.3 42.0 -77.0 -23.4 5.3 -7.5 25.2 53 53 A N > - 0 0 43 3,-0.3 3,-1.9 -4,-0.1 -1,-0.2 -0.984 67.5-150.0-126.8 124.0 3.0 -10.1 23.7 54 54 A P T 3 S+ 0 0 96 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.770 100.3 53.3 -61.9 -30.6 0.5 -12.1 25.8 55 55 A E T 3 S+ 0 0 164 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.353 104.0 60.3 -83.6 2.5 0.6 -15.1 23.4 56 56 A E < + 0 0 63 -3,-1.9 -3,-0.3 1,-0.1 -1,-0.2 -0.404 63.1 125.9-128.2 56.2 4.4 -15.1 23.8 57 57 A G + 0 0 45 -3,-0.4 2,-0.3 -6,-0.1 -7,-0.1 0.416 62.0 52.4 -98.6 -1.6 4.8 -15.7 27.5 58 58 A D - 0 0 85 -3,-0.1 95,-0.5 2,-0.1 -9,-0.0 -0.844 68.9-133.1-136.1 174.1 7.0 -18.7 27.6 59 59 A L + 0 0 31 -2,-0.3 10,-0.3 93,-0.1 12,-0.1 0.227 65.8 107.1-116.6 9.2 10.3 -19.8 26.1 60 60 A N 0 0 91 1,-0.1 -2,-0.1 9,-0.1 93,-0.1 -0.543 360.0 360.0 -82.4 156.4 9.6 -23.3 24.7 61 61 A P 0 0 131 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.282 360.0 360.0 -62.0 360.0 9.3 -24.0 21.0 62 ! 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 63 68 A V 0 0 120 0, 0.0 3,-0.3 0, 0.0 363,-0.1 0.000 360.0 360.0 360.0 -18.5 10.3 -21.7 11.5 64 69 A P + 0 0 25 0, 0.0 2,-1.4 0, 0.0 354,-0.1 0.974 360.0 48.6 -66.8 -45.6 13.1 -23.0 9.3 65 70 A V S S+ 0 0 8 360,-0.1 2,-0.3 352,-0.0 358,-0.1 -0.682 92.9 107.0 -94.0 91.8 15.3 -20.2 10.4 66 71 A S - 0 0 4 -2,-1.4 2,-0.3 -3,-0.3 302,-0.1 -0.957 46.2-158.5-155.3 164.6 14.7 -20.3 14.2 67 72 A Y - 0 0 50 -2,-0.3 88,-2.4 86,-0.0 89,-0.5 -0.945 8.4-163.3-155.2 129.1 16.7 -21.3 17.3 68 73 A Y B +H 154 0B 85 -2,-0.3 2,-0.1 86,-0.2 86,-0.1 -0.922 24.3 146.6-122.5 139.0 15.4 -22.3 20.8 69 74 A D > - 0 0 53 84,-0.5 3,-1.7 -2,-0.4 -9,-0.1 -0.602 24.5-163.1-164.9 102.6 17.0 -22.6 24.1 70 75 A S T 3 S+ 0 0 59 1,-0.3 -10,-0.1 -2,-0.1 -11,-0.1 0.655 88.2 58.3 -66.6 -14.2 14.9 -21.7 27.1 71 76 A T T > S+ 0 0 82 -12,-0.1 3,-1.1 3,-0.0 4,-0.3 0.539 75.4 115.7 -91.3 -12.5 17.9 -21.3 29.4 72 77 A Y T < S+ 0 0 6 -3,-1.7 -24,-0.1 1,-0.2 -3,-0.1 -0.399 83.9 11.7 -62.0 134.6 19.6 -18.5 27.4 73 78 A L T 3 S+ 0 0 2 -2,-0.1 -25,-0.4 -26,-0.1 -1,-0.2 0.812 94.0 114.7 69.8 39.0 19.8 -15.2 29.3 74 79 A S < + 0 0 68 -3,-1.1 2,-0.2 -27,-0.1 -2,-0.1 0.668 57.4 71.4-107.1 -26.5 18.8 -16.7 32.6 75 80 A T S > S- 0 0 67 -4,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.592 81.6-119.8 -97.0 160.2 22.0 -16.2 34.6 76 81 A D H > S+ 0 0 73 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.889 113.7 53.0 -62.1 -39.2 23.6 -13.1 36.1 77 82 A N H > S+ 0 0 108 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.898 109.8 49.1 -66.2 -42.1 26.8 -13.6 34.1 78 83 A E H > S+ 0 0 50 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.913 111.9 48.1 -62.2 -40.3 24.8 -13.9 30.9 79 84 A K H X S+ 0 0 23 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.908 110.6 51.6 -71.2 -34.5 22.9 -10.7 31.7 80 85 A D H X S+ 0 0 30 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.942 113.3 45.0 -62.3 -46.8 26.2 -8.9 32.6 81 86 A N H X S+ 0 0 34 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.849 109.9 55.1 -70.6 -29.0 27.6 -10.0 29.2 82 87 A Y H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.942 109.2 47.4 -67.1 -46.6 24.4 -9.0 27.4 83 88 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.942 114.7 45.7 -62.4 -42.4 24.6 -5.5 28.8 84 89 A K H X S+ 0 0 78 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.878 113.5 50.1 -69.9 -37.0 28.2 -5.1 27.9 85 90 A G H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.932 112.3 45.4 -66.3 -49.0 27.6 -6.5 24.4 86 91 A V H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.928 113.1 51.8 -62.0 -40.9 24.7 -4.2 23.7 87 92 A T H X S+ 0 0 7 -4,-2.5 4,-2.3 -5,-0.3 -2,-0.2 0.939 108.3 50.7 -59.9 -45.5 26.7 -1.3 25.0 88 93 A K H X S+ 0 0 24 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.883 110.0 50.9 -61.4 -38.7 29.7 -2.1 22.8 89 94 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.912 107.7 51.5 -70.7 -38.6 27.4 -2.3 19.7 90 95 A F H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.919 111.9 48.8 -60.2 -42.8 25.8 1.1 20.5 91 96 A E H X S+ 0 0 17 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.901 109.3 51.1 -64.8 -37.6 29.3 2.5 20.7 92 97 A R H < S+ 0 0 5 -4,-2.3 4,-0.4 2,-0.2 -2,-0.2 0.940 113.9 45.2 -64.4 -44.3 30.3 0.9 17.5 93 98 A I H >< S+ 0 0 0 -4,-2.7 3,-1.8 1,-0.2 6,-0.4 0.954 113.2 49.5 -60.3 -50.7 27.3 2.4 15.8 94 99 A Y H 3< S+ 0 0 40 -4,-2.9 6,-0.3 1,-0.3 -1,-0.2 0.796 98.0 68.6 -64.2 -26.0 27.9 5.8 17.4 95 100 A S T 3< S+ 0 0 59 -4,-2.0 2,-0.3 -5,-0.2 -1,-0.3 0.623 91.4 75.6 -70.1 -12.9 31.6 5.9 16.4 96 101 A T S <> S- 0 0 15 -3,-1.8 4,-2.5 -4,-0.4 5,-0.2 -0.742 86.1-128.3 -95.7 151.3 30.4 6.2 12.7 97 102 A D H > S+ 0 0 95 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.934 111.6 50.5 -63.5 -38.9 29.1 9.5 11.4 98 103 A L H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.917 110.6 48.1 -63.2 -45.1 26.0 7.7 10.1 99 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.7 2,-0.2 -5,-0.3 0.901 108.8 52.8 -67.4 -34.1 25.3 6.0 13.4 100 105 A R H X S+ 0 0 93 -4,-2.5 4,-2.3 -7,-0.4 -1,-0.2 0.910 110.7 49.4 -63.5 -42.5 25.7 9.3 15.4 101 106 A M H X S+ 0 0 69 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.961 113.1 45.7 -64.0 -45.8 23.1 10.8 13.0 102 107 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.919 113.4 48.4 -63.2 -47.6 20.7 7.9 13.5 103 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.878 111.0 51.3 -64.8 -36.6 21.0 7.8 17.2 104 109 A T H X S+ 0 0 50 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.912 110.6 48.9 -61.3 -47.0 20.5 11.6 17.5 105 110 A S H X S+ 0 0 14 -4,-2.5 4,-0.9 -5,-0.2 -2,-0.2 0.913 110.9 51.1 -60.4 -40.2 17.4 11.3 15.4 106 111 A I H >< S+ 0 0 0 -4,-2.5 3,-0.8 2,-0.2 -2,-0.2 0.942 110.9 46.6 -62.4 -45.7 16.2 8.5 17.7 107 112 A V H 3< S+ 0 0 24 -4,-2.3 -1,-0.2 1,-0.3 3,-0.2 0.877 113.6 49.0 -66.3 -38.5 16.7 10.5 20.9 108 113 A R H 3< S+ 0 0 134 -4,-2.3 2,-1.6 1,-0.2 -1,-0.3 0.671 89.5 90.8 -70.4 -15.3 15.0 13.5 19.4 109 114 A G << + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.8 3,-0.1 -0.200 58.9 177.1 -83.2 46.2 12.1 11.4 18.3 110 115 A I - 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0 0 76 -2,-0.7 4,-2.8 1,-0.1 3,-0.2 -0.191 16.5-104.4 -78.1 167.3 8.3 2.2 -7.6 271 276 A S H > S+ 0 0 78 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.857 117.9 55.4 -61.1 -38.6 8.2 6.0 -8.0 272 277 A L H > S+ 0 0 139 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.925 112.4 43.5 -59.3 -44.7 4.4 6.2 -7.8 273 278 A Q H > S+ 0 0 48 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.911 111.1 53.3 -73.1 -41.7 4.3 4.4 -4.5 274 279 A E H X S+ 0 0 57 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.925 112.1 46.1 -54.0 -47.4 7.3 6.3 -3.1 275 280 A N H X S+ 0 0 70 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.871 110.0 55.4 -64.6 -37.4 5.4 9.6 -3.9 276 281 A E H X S+ 0 0 85 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.932 110.7 43.2 -61.6 -48.2 2.2 8.1 -2.4 277 282 A F H X S+ 0 0 8 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.901 112.1 53.6 -66.9 -39.4 3.9 7.4 0.9 278 283 A R H X S+ 0 0 77 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.919 112.7 43.7 -63.9 -41.6 5.7 10.7 1.0 279 284 A L H X S+ 0 0 100 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.897 111.8 54.8 -66.7 -44.2 2.4 12.6 0.5 280 285 A Y H X S+ 0 0 89 -4,-2.3 4,-1.1 -5,-0.2 -2,-0.2 0.920 113.3 40.5 -55.1 -48.1 0.6 10.4 3.0 281 286 A Y H X S+ 0 0 5 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.827 109.3 59.0 -78.2 -25.7 3.2 11.1 5.8 282 287 A Y H X S+ 0 0 44 -4,-2.0 4,-2.2 -5,-0.3 -2,-0.2 0.954 106.0 50.6 -60.8 -43.3 3.4 14.8 4.8 283 288 A N H X S+ 0 0 53 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.827 107.8 53.3 -64.2 -33.4 -0.4 15.0 5.5 284 289 A K H X S+ 0 0 48 -4,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.889 107.2 50.3 -68.6 -39.7 0.2 13.3 8.9 285 290 A F H X S+ 0 0 3 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.886 108.5 52.8 -69.7 -33.3 2.8 15.9 9.9 286 291 A K H X S+ 0 0 90 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.882 106.5 53.7 -64.8 -36.8 0.3 18.6 8.9 287 292 A D H X S+ 0 0 88 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.892 107.3 51.2 -65.2 -36.1 -2.2 16.9 11.2 288 293 A I H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.915 109.1 49.6 -68.2 -42.0 0.3 17.1 14.0 289 294 A A H X S+ 0 0 4 -4,-2.1 4,-2.3 1,-0.2 37,-0.3 0.933 111.7 49.7 -62.0 -43.4 0.9 20.8 13.4 290 295 A S H X S+ 0 0 55 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.925 110.4 50.4 -61.2 -41.0 -2.9 21.4 13.4 291 296 A T H X S+ 0 0 37 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.914 109.5 50.0 -66.1 -43.8 -3.2 19.4 16.7 292 297 A L H < S+ 0 0 0 -4,-2.5 3,-0.2 1,-0.2 -1,-0.2 0.875 108.2 53.7 -62.2 -39.8 -0.5 21.4 18.4 293 298 A N H < S+ 0 0 37 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.850 107.4 51.3 -65.7 -33.1 -2.1 24.7 17.3 294 299 A K H < S+ 0 0 88 -4,-1.7 2,-0.4 -5,-0.2 -1,-0.2 0.793 89.5 94.8 -71.7 -28.4 -5.4 23.6 18.9 295 300 A A < + 0 0 1 -4,-1.3 -174,-0.2 -3,-0.2 -175,-0.2 -0.516 38.9 164.4 -74.5 121.7 -3.8 22.8 22.2 296 301 A K + 0 0 155 -176,-2.0 2,-0.3 -2,-0.4 -175,-0.2 0.413 64.7 35.6-115.3 -6.7 -4.0 25.6 24.7 297 302 A S E -j 121 0D 42 -177,-1.2 -175,-2.2 8,-0.1 2,-0.4 -0.932 69.7-133.9-139.2 164.9 -3.2 23.7 27.9 298 303 A I E -j 122 0D 41 -2,-0.3 2,-0.5 -177,-0.2 -175,-0.2 -0.917 17.1-132.7-117.9 148.4 -1.0 20.8 28.9 299 304 A V S S+ 0 0 47 -177,-2.4 -175,-0.3 -2,-0.4 4,-0.1 -0.879 71.5 24.0-100.0 132.4 -2.0 17.9 31.1 300 305 A G S S- 0 0 51 -2,-0.5 -2,-0.1 1,-0.1 3,-0.0 -0.225 77.3-107.3 100.8 172.6 0.3 17.0 33.9 301 306 A T S S+ 0 0 145 -2,-0.1 -1,-0.1 1,-0.1 3,-0.0 0.440 90.9 84.1-121.3 5.3 2.9 19.0 35.8 302 307 A T S S+ 0 0 117 1,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.766 96.2 24.0 -85.0 -24.7 6.3 17.7 34.7 303 308 A A S S- 0 0 23 -4,-0.1 2,-0.1 -3,-0.0 -1,-0.1 -0.977 77.8-117.5-143.0 146.0 6.7 19.8 31.5 304 309 A S > - 0 0 44 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.455 25.7-118.4 -81.1 158.1 5.4 23.1 30.3 305 310 A L H > S+ 0 0 29 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.909 116.7 52.4 -56.8 -46.3 3.2 23.5 27.2 306 311 A Q H > S+ 0 0 146 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.849 108.3 49.9 -65.2 -33.6 5.9 25.7 25.6 307 312 A Y H > S+ 0 0 133 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.953 113.3 45.6 -65.5 -51.2 8.6 23.1 26.3 308 313 A M H X S+ 0 0 8 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.885 109.8 53.8 -64.6 -35.1 6.6 20.3 24.7 309 314 A K H X S+ 0 0 33 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.933 110.6 48.3 -62.3 -37.6 5.6 22.4 21.7 310 315 A N H X S+ 0 0 57 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.895 106.6 56.7 -69.0 -38.3 9.4 23.1 21.3 311 316 A V H X S+ 0 0 14 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.943 112.9 40.5 -57.2 -45.2 10.2 19.3 21.6 312 317 A F H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 6,-0.3 0.854 110.1 57.4 -79.4 -30.8 7.8 18.6 18.7 313 318 A K H X>S+ 0 0 65 -4,-2.4 5,-1.6 -5,-0.2 4,-0.8 0.947 113.8 42.2 -54.2 -48.1 9.0 21.6 16.7 314 319 A E H <5S+ 0 0 103 -4,-2.6 -2,-0.2 3,-0.2 -1,-0.2 0.874 114.4 50.2 -68.9 -38.1 12.5 20.1 16.9 315 320 A K H <5S+ 0 0 2 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.950 123.0 29.5 -65.6 -52.5 11.3 16.5 16.3 316 321 A Y H <5S- 0 0 2 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.371 103.7-124.2 -92.0 2.2 9.3 17.3 13.1 317 322 A L T <5 + 0 0 70 -4,-0.8 12,-0.4 -5,-0.2 -3,-0.2 0.894 48.4 178.8 51.6 46.6 11.4 20.3 12.1 318 323 A L < - 0 0 10 -5,-1.6 2,-0.4 -6,-0.3 10,-0.2 -0.287 28.9-119.2 -73.4 157.5 8.3 22.5 12.0 319 324 A S E -P 327 0G 44 8,-2.9 8,-2.0 -2,-0.0 2,-0.5 -0.829 23.3-159.7 -95.2 140.8 8.2 26.2 11.2 320 325 A E E -P 326 0G 87 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.992 8.6-168.2-121.9 121.5 7.0 28.5 13.9 321 326 A D - 0 0 82 4,-2.2 3,-0.4 -2,-0.5 6,-0.0 -0.062 44.3 -73.3 -91.7-160.1 5.7 32.0 13.0 322 327 A T S S+ 0 0 148 1,-0.2 -2,-0.0 2,-0.2 -1,-0.0 0.955 127.9 54.5 -64.5 -56.6 4.9 35.0 15.2 323 328 A S S S- 0 0 110 1,-0.2 -1,-0.2 2,-0.0 3,-0.1 0.758 121.1-107.8 -46.0 -23.6 1.6 33.9 16.7 324 329 A G S S+ 0 0 23 -3,-0.4 2,-0.3 1,-0.3 -2,-0.2 0.610 70.5 157.9 91.4 22.1 3.7 30.9 17.8 325 330 A K - 0 0 118 1,-0.0 -4,-2.2 -32,-0.0 2,-0.3 -0.642 33.3-138.7 -86.1 134.9 1.8 29.0 15.1 326 331 A F E +P 320 0G 6 -2,-0.3 2,-0.3 -37,-0.3 -6,-0.2 -0.716 25.5 167.1 -96.6 144.4 3.3 25.8 13.7 327 332 A S E -P 319 0G 65 -8,-2.0 -8,-2.9 -2,-0.3 2,-0.6 -0.954 35.6-113.5-142.1 161.4 3.3 24.7 10.0 328 333 A V - 0 0 18 -2,-0.3 2,-0.5 -10,-0.2 -10,-0.1 -0.878 22.2-146.2 -98.1 122.1 5.1 22.0 8.0 329 334 A D > - 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