==== 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 HYDROLASE/HYDROLASE INHIBITOR 11-FEB-08 3C8A . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR D.KUMARAN,S.SWAMINATHAN . 426 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18639.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 62.9 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 . 34 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 24.6 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 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 . 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 2 A P 0 0 112 0, 0.0 3,-0.2 0, 0.0 94,-0.1 0.000 360.0 360.0 360.0 155.9 10.2 42.2 39.9 2 3 A F + 0 0 7 1,-0.2 2,-0.7 89,-0.1 93,-0.0 0.866 360.0 45.7 -72.1 -36.7 13.9 41.6 40.5 3 4 A V S S- 0 0 0 1,-0.1 -1,-0.2 88,-0.1 35,-0.1 -0.910 72.0-170.4-109.4 105.0 14.1 39.6 37.2 4 5 A N + 0 0 126 -2,-0.7 2,-0.5 33,-0.4 -1,-0.1 0.714 68.6 56.3 -70.6 -21.0 12.3 41.6 34.5 5 6 A K S S- 0 0 101 32,-0.2 2,-1.5 -4,-0.0 -1,-0.1 -0.948 72.7-141.3-119.2 132.9 12.4 38.9 31.9 6 7 A Q - 0 0 128 -2,-0.5 82,-0.1 85,-0.0 -2,-0.0 -0.635 32.6-155.8 -88.7 80.5 11.1 35.3 32.2 7 8 A F - 0 0 10 -2,-1.5 2,-0.4 80,-0.1 84,-0.1 -0.165 11.2-154.8 -58.6 146.1 13.8 33.5 30.4 8 9 A N > - 0 0 72 1,-0.1 3,-2.1 79,-0.1 76,-0.1 -0.959 25.5-124.6-117.8 137.6 13.2 30.1 28.8 9 10 A Y T 3 S+ 0 0 15 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.846 110.0 52.7 -54.1 -34.7 16.4 28.1 28.5 10 11 A K T 3 S+ 0 0 156 70,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.451 76.6 127.1 -83.7 1.2 15.9 27.7 24.7 11 12 A D S < S- 0 0 44 -3,-2.1 3,-0.1 1,-0.1 -4,-0.0 -0.312 73.3 -97.3 -56.9 138.3 15.5 31.4 24.1 12 13 A P - 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.280 40.3-106.3 -61.0 140.7 17.9 32.4 21.3 13 14 A V - 0 0 67 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.362 33.2-178.7 -65.4 146.3 21.2 34.0 22.4 14 15 A N - 0 0 58 4,-3.0 5,-0.2 -3,-0.1 -1,-0.1 0.358 42.2-118.7-126.2 -1.2 21.4 37.7 21.9 15 16 A G S S+ 0 0 5 3,-2.0 4,-0.2 123,-0.2 125,-0.1 0.559 99.3 67.1 74.1 7.0 25.0 38.3 23.1 16 17 A V S S- 0 0 85 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.661 121.2 -7.5-120.1 -71.7 23.7 40.7 25.9 17 18 A D S S+ 0 0 27 1,-0.3 19,-2.7 18,-0.1 2,-0.4 0.427 137.0 47.1-110.9 -1.6 21.6 39.0 28.6 18 19 A I E S+A 35 0A 8 17,-0.2 -4,-3.0 2,-0.1 -3,-2.0 -0.935 85.5 128.3-135.9 107.9 21.4 35.5 26.9 19 20 A A E -A 34 0A 0 15,-2.2 15,-3.2 -2,-0.4 2,-0.4 -0.993 61.5-100.4-159.7 163.8 24.8 34.5 25.7 20 21 A Y E +A 33 0A 106 117,-0.3 117,-2.5 -2,-0.3 2,-0.3 -0.765 51.0 178.6 -87.7 132.4 27.5 31.9 25.6 21 22 A I E -AB 32 136A 1 11,-2.6 11,-2.6 -2,-0.4 2,-0.4 -0.883 26.4-145.1-135.5 166.0 30.3 32.8 28.0 22 23 A K E - B 0 135A 59 113,-1.8 113,-2.8 -2,-0.3 6,-0.0 -0.979 18.4-140.7-129.9 142.2 33.6 31.7 29.5 23 24 A I - 0 0 7 -2,-0.4 2,-2.3 111,-0.2 4,-0.3 -0.769 26.3-108.2-105.1 151.3 34.7 32.1 33.0 24 25 A P + 0 0 24 0, 0.0 109,-0.0 0, 0.0 110,-0.0 -0.419 61.6 142.6 -75.5 68.0 38.3 33.0 34.2 25 26 A N S S- 0 0 18 -2,-2.3 3,-0.1 2,-0.2 106,-0.0 0.174 70.4-115.1 -93.4 16.8 39.1 29.6 35.7 26 27 A A S S+ 0 0 111 1,-0.2 2,-0.2 -3,-0.1 105,-0.0 0.709 89.7 80.2 57.5 20.5 42.7 29.9 34.4 27 28 A G S S- 0 0 30 -4,-0.3 2,-0.4 23,-0.1 -2,-0.2 -0.728 87.3 -83.1-139.4-171.1 41.9 27.0 32.2 28 29 A Q + 0 0 186 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.0 -0.818 47.7 158.3-103.9 142.0 40.3 26.0 28.9 29 30 A M - 0 0 17 -2,-0.4 3,-0.1 3,-0.0 21,-0.0 -0.989 42.3-108.5-157.3 155.3 36.6 25.4 28.5 30 31 A Q - 0 0 159 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.643 54.1 -94.3 -83.6 145.4 33.9 25.4 25.9 31 32 A P - 0 0 38 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.267 40.7-147.8 -59.7 148.1 31.5 28.4 26.2 32 33 A V E -A 21 0A 10 -11,-2.6 -11,-2.6 -3,-0.1 2,-0.4 -0.926 19.9-107.5-121.0 145.0 28.3 27.8 28.3 33 34 A K E +A 20 0A 16 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.572 46.3 178.3 -73.4 125.1 24.9 29.3 27.8 34 35 A A E -A 19 0A 0 -15,-3.2 -15,-2.2 -2,-0.4 2,-0.4 -0.890 21.1-143.9-129.2 159.5 24.2 31.9 30.5 35 36 A F E -AC 18 43A 0 8,-2.5 8,-2.6 -2,-0.3 2,-0.9 -0.984 8.8-144.8-128.2 128.5 21.4 34.3 31.5 36 37 A K E + C 0 42A 52 -19,-2.7 6,-0.2 -2,-0.4 3,-0.1 -0.806 22.2 174.9 -92.3 104.7 21.8 37.7 33.0 37 38 A I E - 0 0 8 4,-1.1 -33,-0.4 -2,-0.9 2,-0.3 0.627 64.8 -2.8 -86.9 -13.9 18.8 38.0 35.3 38 39 A H E > S- C 0 41A 53 3,-1.5 3,-2.7 -35,-0.1 -1,-0.2 -0.967 99.0 -59.7-167.8 160.3 19.7 41.4 36.8 39 40 A N T 3 S+ 0 0 91 -2,-0.3 109,-0.1 1,-0.3 3,-0.1 -0.272 125.0 0.4 -50.4 127.2 22.4 44.0 36.8 40 41 A K T 3 S+ 0 0 32 107,-0.2 110,-2.3 1,-0.1 109,-2.2 0.445 113.8 103.5 70.9 3.7 25.6 42.3 37.9 41 42 A I E < +Cd 38 150A 0 -3,-2.7 -3,-1.5 108,-0.2 -4,-1.1 -0.960 43.5 175.5-127.3 122.7 23.9 38.9 38.3 42 43 A W E -Cd 36 151A 0 108,-2.7 110,-2.1 -2,-0.5 2,-0.4 -0.840 17.5-148.4-121.4 157.3 24.1 35.9 36.0 43 44 A V E -Cd 35 152A 0 -8,-2.6 -8,-2.5 -2,-0.3 110,-0.2 -0.992 4.7-167.1-127.1 129.6 22.8 32.3 36.1 44 45 A I E - d 0 153A 2 108,-3.0 2,-2.6 -2,-0.4 110,-1.0 -0.920 11.2-154.6-119.1 100.9 24.6 29.3 34.5 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.325 60.4 103.0 -72.8 59.9 22.2 26.3 34.3 46 47 A E E S- 0 0 36 -2,-2.6 108,-1.9 -14,-0.1 2,-0.2 -0.969 82.2 -99.3-139.8 154.4 25.1 23.8 34.3 47 48 A R E - d 0 154A 10 30,-0.4 2,-1.3 -2,-0.3 109,-0.2 -0.544 52.2-106.5 -69.7 139.4 26.8 21.5 36.8 48 49 A D + 0 0 0 106,-0.9 109,-0.2 107,-0.8 -1,-0.1 -0.563 68.1 137.4 -78.4 94.8 29.9 23.3 38.0 49 50 A T + 0 0 42 -2,-1.3 -1,-0.2 107,-0.1 6,-0.1 0.089 66.7 65.9-115.6 16.4 32.8 21.6 36.4 50 51 A F S S+ 0 0 31 5,-0.1 -23,-0.1 4,-0.1 -2,-0.1 0.821 84.1 57.0-109.4 -43.6 34.4 25.0 35.7 51 52 A T S S+ 0 0 15 1,-0.3 -2,-0.1 4,-0.1 115,-0.1 0.810 118.5 35.0 -63.9 -27.7 35.4 26.9 38.8 52 53 A N > - 0 0 41 3,-0.2 3,-2.4 1,-0.1 -1,-0.3 -0.906 67.4-163.5-131.6 103.8 37.6 24.0 39.9 53 54 A P G > S+ 0 0 91 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.739 92.3 61.4 -54.8 -26.2 39.4 22.0 37.2 54 55 A E G 3 S+ 0 0 183 1,-0.2 3,-0.1 2,-0.1 -4,-0.1 0.392 99.6 57.7 -83.8 3.5 40.0 19.2 39.7 55 56 A E G < + 0 0 70 -3,-2.4 -1,-0.2 -6,-0.1 -3,-0.2 -0.382 65.3 114.0-129.0 54.0 36.2 18.7 40.1 56 57 A G < + 0 0 44 -3,-0.5 2,-0.7 100,-0.1 -1,-0.1 0.369 52.3 93.4-103.6 2.8 35.1 18.0 36.5 57 58 A D + 0 0 104 1,-0.1 100,-0.2 -3,-0.1 -1,-0.0 -0.872 42.8 175.3-102.1 114.5 34.0 14.5 37.2 58 59 A L + 0 0 31 -2,-0.7 15,-0.3 16,-0.1 -1,-0.1 0.663 49.3 106.9 -88.9 -19.3 30.3 14.1 38.1 59 60 A N S S- 0 0 98 15,-0.1 98,-0.1 1,-0.1 -2,-0.1 -0.376 77.7-114.4 -62.1 135.0 30.3 10.3 38.2 60 61 A P - 0 0 56 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.495 27.1-117.7 -74.6 137.8 30.1 9.0 41.8 61 62 A P - 0 0 56 0, 0.0 5,-0.1 0, 0.0 4,-0.0 -0.077 58.6 -56.0 -62.8 173.9 33.2 7.2 43.2 62 63 A P > - 0 0 85 0, 0.0 3,-2.8 0, 0.0 4,-0.1 -0.219 52.8-117.1 -54.7 143.4 32.7 3.5 44.2 63 64 A E G > S+ 0 0 171 1,-0.3 3,-1.4 2,-0.2 0, 0.0 0.847 115.2 58.4 -49.0 -40.9 29.9 3.0 46.7 64 65 A A G 3 S+ 0 0 112 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.583 110.4 44.7 -68.4 -7.3 32.4 1.7 49.3 65 66 A K G < S+ 0 0 164 -3,-2.8 2,-0.4 2,-0.1 -1,-0.3 0.147 83.4 119.9-124.3 20.8 34.3 5.0 49.0 66 67 A Q S < S- 0 0 50 -3,-1.4 4,-0.1 -4,-0.1 -3,-0.0 -0.699 75.0-111.9 -89.8 127.8 31.5 7.6 49.1 67 68 A V - 0 0 93 -2,-0.4 -2,-0.1 1,-0.2 -1,-0.0 -0.574 37.6-133.4 -49.8 118.2 31.4 10.2 51.8 68 69 A P S S+ 0 0 74 0, 0.0 2,-1.0 0, 0.0 -1,-0.2 0.767 92.4 58.1 -57.8 -36.8 28.3 8.7 53.4 69 70 A V S S+ 0 0 27 352,-0.1 2,-0.3 2,-0.0 349,-0.1 -0.821 92.4 76.7 -98.4 97.6 26.3 12.0 53.9 70 71 A S - 0 0 0 -2,-1.0 2,-0.3 -4,-0.1 302,-0.1 -0.945 67.7-122.2-179.1 177.0 26.1 13.3 50.3 71 72 A Y - 0 0 44 -2,-0.3 88,-2.5 2,-0.0 89,-0.4 -0.932 19.2-171.0-149.3 122.9 24.2 12.8 47.1 72 73 A Y B +H 158 0B 51 -2,-0.3 86,-0.1 86,-0.2 2,-0.1 -0.881 18.2 153.9-116.2 143.6 25.5 11.9 43.6 73 74 A D > - 0 0 46 84,-0.6 3,-1.6 -2,-0.4 -14,-0.1 -0.576 20.1-166.3-165.4 92.6 23.7 11.8 40.2 74 75 A S T 3 S+ 0 0 41 1,-0.3 -15,-0.1 -2,-0.1 -16,-0.1 0.686 88.2 57.4 -58.0 -20.1 25.9 12.4 37.2 75 76 A T T > S+ 0 0 83 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.629 76.1 116.3 -89.0 -14.0 22.8 12.9 35.0 76 77 A Y T < S+ 0 0 4 -3,-1.6 -29,-0.1 1,-0.2 -3,-0.1 -0.328 85.2 7.1 -60.1 132.4 21.2 15.8 37.0 77 78 A L T 3 S+ 0 0 3 -31,-0.1 -30,-0.4 -2,-0.1 -1,-0.2 0.877 93.6 117.1 64.4 42.4 21.0 19.0 35.0 78 79 A S < + 0 0 70 -3,-1.0 2,-0.2 -32,-0.1 -2,-0.1 0.554 58.5 69.5-111.6 -14.5 22.1 17.5 31.7 79 80 A T S > S- 0 0 67 -4,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.702 82.7-119.5-107.1 159.4 19.0 18.0 29.6 80 81 A D H > S+ 0 0 75 -2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.877 113.8 54.2 -61.4 -39.9 17.4 21.2 28.3 81 82 A N H > S+ 0 0 123 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.916 108.9 48.9 -62.3 -41.6 14.2 20.7 30.2 82 83 A E H > S+ 0 0 46 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.906 111.9 48.4 -63.2 -42.3 16.2 20.4 33.4 83 84 A K H X S+ 0 0 21 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.866 110.2 51.9 -66.5 -36.0 18.1 23.6 32.7 84 85 A D H X S+ 0 0 37 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.936 113.0 44.6 -64.4 -45.5 14.9 25.4 31.8 85 86 A N H X S+ 0 0 32 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.862 111.8 53.6 -67.0 -35.6 13.4 24.3 35.1 86 87 A Y H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.936 109.7 47.4 -63.5 -48.1 16.6 25.2 36.9 87 88 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.929 114.6 45.8 -59.4 -47.9 16.6 28.7 35.5 88 89 A K H X S+ 0 0 54 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.855 113.3 50.8 -65.6 -35.2 12.9 29.2 36.4 89 90 A G H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.923 111.4 45.7 -69.3 -45.5 13.5 27.8 39.9 90 91 A V H X S+ 0 0 0 -4,-2.7 4,-2.0 2,-0.2 -2,-0.2 0.916 113.3 51.4 -63.5 -41.7 16.4 30.1 40.6 91 92 A T H X S+ 0 0 13 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.924 108.2 51.8 -60.5 -45.0 14.5 33.1 39.3 92 93 A K H X S+ 0 0 23 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.888 108.4 51.0 -60.6 -40.4 11.5 32.3 41.4 93 94 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.874 107.4 53.0 -67.9 -35.2 13.7 32.1 44.6 94 95 A F H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 -1,-0.2 0.907 110.6 48.0 -65.1 -39.5 15.3 35.5 43.8 95 96 A E H X S+ 0 0 18 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.903 110.4 51.1 -66.7 -40.0 11.8 36.9 43.5 96 97 A R H < S+ 0 0 4 -4,-2.3 4,-0.2 2,-0.2 -2,-0.2 0.926 114.5 44.1 -62.1 -43.6 10.7 35.3 46.8 97 98 A I H >< S+ 0 0 0 -4,-2.5 3,-1.5 1,-0.2 6,-0.4 0.934 113.8 49.6 -65.9 -46.0 13.8 36.8 48.5 98 99 A Y H 3< S+ 0 0 77 -4,-2.9 -1,-0.2 1,-0.3 6,-0.2 0.757 97.7 70.0 -65.3 -25.7 13.3 40.2 46.8 99 100 A S T 3< S+ 0 0 63 -4,-1.9 2,-0.3 -5,-0.2 -1,-0.3 0.563 91.2 72.4 -69.8 -10.0 9.7 40.3 47.9 100 101 A T S <> S- 0 0 18 -3,-1.5 4,-2.4 -4,-0.2 5,-0.2 -0.789 86.9-126.0-104.9 151.0 10.8 40.7 51.5 101 102 A D H > S+ 0 0 99 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.926 112.7 50.1 -61.1 -41.3 12.2 43.9 52.9 102 103 A L H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.904 111.3 48.1 -62.9 -42.9 15.3 42.0 54.2 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.8 2,-0.2 5,-0.2 0.874 110.0 51.8 -65.7 -38.4 15.8 40.3 50.9 104 105 A R H X S+ 0 0 102 -4,-2.4 4,-2.1 -7,-0.3 -1,-0.2 0.916 111.2 48.8 -63.2 -41.9 15.5 43.6 49.0 105 106 A M H X S+ 0 0 53 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.948 113.3 46.2 -63.5 -48.4 18.1 45.1 51.3 106 107 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.928 113.6 47.3 -60.9 -48.0 20.5 42.1 50.9 107 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.864 111.0 52.6 -64.4 -34.3 20.2 42.0 47.1 108 109 A T H X S+ 0 0 42 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.936 109.9 48.6 -65.5 -44.2 20.7 45.8 46.9 109 110 A S H X S+ 0 0 15 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.903 111.3 50.9 -61.2 -40.5 23.9 45.5 49.0 110 111 A I H < S+ 0 0 0 -4,-2.4 3,-0.4 2,-0.2 -2,-0.2 0.929 110.0 48.2 -64.2 -45.1 25.0 42.7 46.7 111 112 A V H < S+ 0 0 22 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.881 114.3 46.6 -64.0 -37.3 24.4 44.7 43.5 112 113 A R H < S+ 0 0 136 -4,-2.3 2,-1.6 1,-0.2 -1,-0.2 0.672 91.2 89.5 -77.5 -15.2 26.3 47.7 45.0 113 114 A G < + 0 0 0 -4,-1.1 -1,-0.2 -3,-0.4 3,-0.1 -0.190 59.8 173.6 -80.3 48.4 29.1 45.4 46.1 114 115 A I - 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0 0 66 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.492 27.2-118.1 -87.4 158.9 35.8 57.3 34.0 309 310 A L H > S+ 0 0 35 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.912 118.2 51.7 -59.8 -42.5 38.1 57.4 37.0 310 311 A Q H > S+ 0 0 123 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.884 108.9 50.5 -62.1 -40.3 35.7 59.8 38.7 311 312 A Y H > S+ 0 0 138 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.939 113.7 43.3 -64.6 -47.9 32.8 57.3 38.0 312 313 A M H X S+ 0 0 8 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.871 110.8 53.9 -67.7 -37.3 34.7 54.3 39.5 313 314 A K H X S+ 0 0 30 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.880 112.4 46.5 -64.3 -33.5 36.0 56.3 42.5 314 315 A N H X S+ 0 0 62 -4,-1.6 4,-2.2 -5,-0.2 -2,-0.2 0.836 105.1 60.2 -74.8 -33.9 32.3 57.2 43.2 315 316 A V H X S+ 0 0 12 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.908 111.9 39.5 -59.2 -42.2 31.2 53.6 42.6 316 317 A F H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 6,-0.3 0.706 107.7 61.5 -81.9 -20.5 33.4 52.6 45.5 317 318 A K H X>S+ 0 0 56 -4,-1.0 5,-1.6 -5,-0.2 4,-0.6 0.914 111.4 42.1 -68.4 -39.7 32.6 55.6 47.6 318 319 A E H <5S+ 0 0 97 -4,-2.2 -2,-0.2 3,-0.2 3,-0.2 0.904 113.3 51.8 -70.7 -44.9 29.0 54.3 47.5 319 320 A K H <5S+ 0 0 3 -4,-1.9 -2,-0.2 1,-0.2 -3,-0.2 0.947 123.1 28.6 -58.2 -51.8 30.0 50.7 48.1 320 321 A Y H <5S- 0 0 3 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.402 103.1-127.3 -91.7 1.3 32.1 51.4 51.1 321 322 A L T <5 + 0 0 74 -4,-0.6 12,-0.4 -3,-0.2 -3,-0.2 0.908 45.1 178.3 52.5 47.6 30.1 54.5 52.2 322 323 A L < - 0 0 7 -5,-1.6 2,-0.4 -6,-0.3 10,-0.2 -0.250 25.4-121.3 -76.1 166.8 33.3 56.5 52.4 323 324 A S E -P 331 0G 29 8,-2.8 8,-1.7 -2,-0.0 2,-0.5 -0.874 16.3-150.6-111.2 144.1 33.5 60.2 53.3 324 325 A E E -P 330 0G 88 -2,-0.4 6,-0.2 6,-0.2 5,-0.0 -0.958 12.2-161.2-119.9 117.9 35.0 62.9 51.0 325 326 A D > - 0 0 73 4,-2.1 3,-1.0 -2,-0.5 6,-0.0 0.124 43.8 -77.4 -78.5-162.6 36.6 66.0 52.5 326 327 A T T 3 S+ 0 0 147 1,-0.2 -1,-0.0 2,-0.1 -2,-0.0 0.799 130.0 53.8 -70.1 -31.4 37.3 69.4 50.8 327 328 A S T 3 S- 0 0 109 2,-0.1 -1,-0.2 1,-0.0 3,-0.1 0.325 117.6-111.3 -86.2 8.5 40.4 68.1 49.0 328 329 A G < + 0 0 24 -3,-1.0 2,-0.2 1,-0.3 -2,-0.1 0.571 70.0 149.5 73.2 7.3 38.3 65.3 47.5 329 330 A K - 0 0 124 1,-0.1 -4,-2.1 -5,-0.0 -1,-0.3 -0.533 41.8-131.7 -76.2 138.1 40.3 62.8 49.7 330 331 A F E +P 324 0G 6 -37,-0.4 2,-0.3 -2,-0.2 -6,-0.2 -0.635 28.7 171.6 -91.7 149.3 38.4 59.7 50.9 331 332 A S E -P 323 0G 56 -8,-1.7 -8,-2.8 -2,-0.3 2,-0.5 -0.976 34.2-110.9-151.2 157.0 38.3 58.5 54.4 332 333 A V - 0 0 19 -2,-0.3 2,-0.5 -10,-0.2 -10,-0.1 -0.841 26.0-146.3 -96.5 124.6 36.5 55.8 56.4 333 334 A D > - 0 0 61 -2,-0.5 4,-2.8 -12,-0.4 5,-0.2 -0.792 8.3-142.4 -89.9 126.4 34.0 57.1 58.9 334 335 A K H > S+ 0 0 127 -2,-0.5 4,-2.8 1,-0.2 5,-0.2 0.890 99.5 49.5 -56.5 -44.5 33.8 54.9 62.0 335 336 A L H > S+ 0 0 136 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.910 114.3 44.9 -62.4 -43.0 30.0 55.2 62.4 336 337 A K H > S+ 0 0 92 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.878 113.4 50.3 -69.8 -38.3 29.4 54.5 58.8 337 338 A F H X S+ 0 0 2 -4,-2.8 4,-3.2 2,-0.2 5,-0.3 0.963 111.7 47.5 -63.6 -50.9 31.8 51.5 58.8 338 339 A D H X S+ 0 0 46 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.887 112.3 50.9 -56.7 -40.6 30.2 50.0 61.9 339 340 A K H X S+ 0 0 146 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.915 115.4 40.4 -64.2 -45.7 26.7 50.5 60.4 340 341 A L H X S+ 0 0 15 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.925 115.7 50.4 -69.2 -46.2 27.5 48.8 57.1 341 342 A Y H X S+ 0 0 3 -4,-3.2 4,-1.6 -5,-0.2 5,-0.2 0.915 112.9 47.2 -57.9 -44.6 29.6 46.1 58.8 342 343 A K H X>S+ 0 0 90 -4,-2.4 4,-3.1 -5,-0.3 5,-1.5 0.880 110.0 53.4 -65.8 -39.5 26.7 45.4 61.2 343 344 A M H X>S+ 0 0 50 -4,-1.9 5,-2.0 1,-0.2 4,-0.6 0.963 112.9 43.0 -59.2 -51.9 24.2 45.4 58.3 344 345 A L H <5S+ 0 0 1 -4,-2.6 -1,-0.2 3,-0.2 -2,-0.2 0.751 127.0 30.6 -67.0 -26.9 26.2 42.8 56.4 345 346 A T H <5S+ 0 0 4 -4,-1.6 -2,-0.2 -5,-0.2 -3,-0.2 0.753 131.8 22.6-106.2 -30.0 26.9 40.6 59.4 346 347 A E H <5S+ 0 0 93 -4,-3.1 -3,-0.2 -5,-0.2 -79,-0.2 0.722 123.7 43.9-110.4 -31.6 24.0 40.9 61.8 347 348 A I T < - 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