==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 17-OCT-06 2ISH . COMPND 2 MOLECULE: NEUROTOXIN BONT/A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR A.T.BRUNGER,C.M.STEGMANN . 832 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39954.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 97 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 . 10 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 68 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 24.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.2 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 1 1 0 2 2 0 0 0 6 0 0 0 2 0 0 2 0 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 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 0 0 PARALLEL BRIDGES PER LADDER . 6 7 5 6 2 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 . 6 0 0 2 0 0 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 2 A P 0 0 3 0, 0.0 94,-0.1 0, 0.0 93,-0.1 0.000 360.0 360.0 360.0-146.9 1.2 22.3 0.6 2 3 A F - 0 0 98 92,-0.1 2,-0.7 1,-0.1 93,-0.0 -0.106 360.0-144.4 -44.2 133.6 4.7 21.4 -0.3 3 4 A V - 0 0 13 88,-0.1 35,-0.1 1,-0.1 -1,-0.1 -0.904 15.8-174.7-108.0 100.8 4.8 19.0 -3.2 4 5 A N + 0 0 133 -2,-0.7 2,-0.3 33,-0.3 -1,-0.1 -0.052 63.0 66.3 -90.0 34.7 7.7 16.6 -2.6 5 6 A K S S- 0 0 101 32,-0.2 2,-0.5 -2,-0.1 -1,-0.0 -0.958 82.2-120.2-155.5 133.3 7.4 14.8 -5.9 6 7 A Q - 0 0 129 -2,-0.3 2,-0.5 2,-0.0 -2,-0.1 -0.636 33.5-164.2 -75.4 118.8 7.8 15.9 -9.5 7 8 A F - 0 0 7 -2,-0.5 2,-0.4 -4,-0.1 84,-0.1 -0.930 12.1-177.7-112.3 126.4 4.5 15.4 -11.3 8 9 A N > - 0 0 57 -2,-0.5 3,-2.2 1,-0.1 76,-0.1 -0.969 33.2-128.6-117.5 133.5 4.2 15.4 -15.1 9 10 A Y T 3 S+ 0 0 13 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.818 109.6 57.6 -50.5 -32.6 0.7 15.0 -16.6 10 11 A K T 3 S+ 0 0 144 2,-0.0 -1,-0.3 70,-0.0 3,-0.1 0.659 77.4 119.8 -73.6 -19.2 2.1 12.2 -18.7 11 12 A D S < S- 0 0 45 -3,-2.2 2,-0.1 1,-0.1 3,-0.1 -0.112 73.8-101.8 -47.3 142.7 3.3 10.1 -15.7 12 13 A P - 0 0 103 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.413 37.1-101.0 -72.2 144.8 1.6 6.7 -15.6 13 14 A V + 0 0 74 1,-0.1 6,-0.2 -2,-0.1 20,-0.0 -0.408 36.4 178.4 -63.6 135.5 -1.3 6.1 -13.1 14 15 A N - 0 0 76 4,-2.6 5,-0.2 -2,-0.1 -1,-0.1 0.242 42.1-122.3-121.6 8.0 -0.1 4.2 -10.0 15 16 A G S S+ 0 0 17 3,-1.7 4,-0.2 1,-0.1 -2,-0.1 0.436 97.8 71.8 65.5 -1.9 -3.4 4.2 -8.2 16 17 A V S S- 0 0 93 2,-0.4 -1,-0.1 20,-0.0 3,-0.1 0.810 121.1 -10.9-105.9 -72.4 -1.8 6.0 -5.2 17 18 A D S S+ 0 0 21 1,-0.2 19,-2.3 18,-0.1 2,-0.3 0.320 136.0 50.3-113.5 4.9 -1.0 9.6 -6.0 18 19 A I E S+A 35 0A 7 17,-0.2 -4,-2.6 2,-0.1 -3,-1.7 -0.912 79.1 112.9-143.4 111.0 -1.7 9.4 -9.7 19 20 A A E -A 34 0A 2 15,-1.9 15,-3.1 -2,-0.3 2,-0.4 -0.991 63.9 -88.4-168.6 169.8 -4.9 7.9 -10.9 20 21 A Y E -A 33 0A 102 -2,-0.3 117,-2.3 13,-0.3 2,-0.3 -0.748 50.2-179.2 -89.9 137.2 -8.3 8.3 -12.6 21 22 A I E -AB 32 136A 0 11,-2.3 11,-1.9 -2,-0.4 2,-0.4 -0.869 23.9-146.4-135.2 168.1 -11.1 9.2 -10.1 22 23 A K E - B 0 135A 35 113,-1.8 113,-2.9 -2,-0.3 6,-0.0 -0.996 16.4-145.7-135.3 137.1 -14.8 9.9 -9.9 23 24 A I - 0 0 7 -2,-0.4 2,-0.7 111,-0.2 6,-0.2 -0.695 41.6 -80.6-102.6 157.2 -16.4 12.4 -7.6 24 25 A P S S+ 0 0 33 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.371 72.9 162.8 -57.0 103.1 -19.9 12.1 -5.9 25 26 A N - 0 0 55 -2,-0.7 26,-0.1 1,-0.1 3,-0.1 -0.658 52.5-135.2-122.0 177.2 -22.1 13.2 -8.8 26 27 A A S S+ 0 0 89 24,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.688 94.7 55.0 -99.9 -29.5 -25.6 13.1 -10.1 27 28 A G S S- 0 0 43 23,-0.3 2,-1.4 1,-0.0 -1,-0.2 -0.928 98.8-106.3-112.1 130.1 -24.6 12.2 -13.6 28 29 A Q - 0 0 184 -2,-0.5 2,-0.1 -3,-0.1 -2,-0.0 -0.280 50.2-166.5 -53.5 87.6 -22.5 9.1 -14.4 29 30 A M - 0 0 20 -2,-1.4 -4,-0.1 -6,-0.2 3,-0.1 -0.339 21.4-114.8 -77.3 159.5 -19.3 11.0 -15.2 30 31 A Q - 0 0 163 1,-0.1 -9,-0.1 -2,-0.1 -1,-0.1 -0.788 45.0 -97.4 -93.2 137.8 -16.3 9.4 -16.9 31 32 A P - 0 0 37 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.018 35.9-148.2 -52.9 158.2 -13.2 9.3 -14.7 32 33 A V E -A 21 0A 9 -11,-1.9 -11,-2.3 -13,-0.1 2,-0.4 -0.968 22.1-105.8-131.6 146.3 -10.5 12.0 -14.8 33 34 A K E +A 20 0A 16 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.3 -0.571 47.0 178.2 -72.4 127.2 -6.8 11.8 -14.2 34 35 A A E -A 19 0A 0 -15,-3.1 -15,-1.9 -2,-0.4 2,-0.4 -0.898 20.3-142.7-130.2 160.3 -6.0 13.5 -10.9 35 36 A F E -AC 18 43A 0 8,-2.4 8,-2.3 -2,-0.3 2,-1.1 -0.986 8.5-144.6-129.8 129.0 -2.8 14.0 -8.8 36 37 A K E + C 0 42A 48 -19,-2.3 6,-0.2 -2,-0.4 3,-0.1 -0.790 22.9 176.7 -91.5 97.7 -2.5 13.9 -5.1 37 38 A I E - 0 0 3 -2,-1.1 -33,-0.3 4,-0.8 2,-0.3 0.574 66.0 -5.6 -79.9 -11.0 0.1 16.7 -4.6 38 39 A H E > S- C 0 41A 55 3,-1.3 3,-2.3 -35,-0.1 -1,-0.2 -0.949 101.6 -55.3-171.9 162.5 0.1 16.4 -0.7 39 40 A N T 3 S- 0 0 88 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.252 123.7 -0.4 -52.0 131.2 -1.8 14.6 2.0 40 41 A K T 3 S+ 0 0 33 107,-0.2 110,-2.1 1,-0.1 109,-2.1 0.442 113.7 102.4 67.4 3.2 -5.6 15.2 1.7 41 42 A I E < +Cd 38 150A 0 -3,-2.3 -3,-1.3 108,-0.2 -4,-0.8 -0.964 44.3 176.9-127.7 124.0 -5.1 17.5 -1.4 42 43 A W E -Cd 36 151A 0 108,-2.5 110,-2.0 -2,-0.5 2,-0.4 -0.827 16.8-149.2-119.8 158.5 -5.7 16.6 -5.0 43 44 A V E -Cd 35 152A 0 -8,-2.3 -8,-2.4 -2,-0.3 110,-0.2 -0.998 5.4-166.5-129.3 126.8 -5.4 18.5 -8.3 44 45 A I E - d 0 153A 2 108,-3.1 2,-2.7 -2,-0.4 110,-1.0 -0.900 9.8-155.9-115.9 99.1 -7.7 17.7 -11.3 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.296 59.2 103.5 -74.4 62.7 -6.3 19.5 -14.5 46 47 A E E S- 0 0 35 -2,-2.7 108,-1.7 -14,-0.1 2,-0.1 -0.978 81.3-100.4-140.6 148.9 -9.7 19.4 -16.2 47 48 A R E - d 0 154A 11 30,-0.4 2,-1.1 -2,-0.3 109,-0.2 -0.498 51.6-105.8 -66.6 139.6 -12.4 22.1 -16.8 48 49 A D + 0 0 0 106,-1.0 109,-0.2 107,-0.9 9,-0.1 -0.593 69.9 133.4 -78.6 99.9 -15.1 21.6 -14.2 49 50 A T + 0 0 43 -2,-1.1 -1,-0.2 7,-0.1 -2,-0.1 -0.069 68.2 63.0-127.6 24.7 -18.2 20.0 -15.9 50 51 A F S S+ 0 0 36 -21,-0.1 -24,-0.3 -25,-0.0 -23,-0.3 0.763 83.8 60.4-117.4 -50.3 -18.5 17.4 -13.1 51 52 A T S S+ 0 0 7 1,-0.2 5,-0.1 -26,-0.1 -25,-0.1 0.837 111.9 37.4 -55.5 -38.6 -19.3 18.8 -9.7 52 53 A N > - 0 0 54 3,-0.3 3,-1.1 1,-0.1 -1,-0.2 -0.969 66.6-154.7-122.7 122.2 -22.6 20.4 -10.9 53 54 A P G > S+ 0 0 83 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.886 96.1 60.4 -57.7 -42.2 -24.9 18.7 -13.4 54 55 A E G 3 S+ 0 0 176 1,-0.3 2,-0.4 2,-0.1 3,-0.1 0.742 104.2 53.6 -58.9 -23.7 -26.4 22.1 -14.5 55 56 A E G < + 0 0 56 -3,-1.1 -3,-0.3 1,-0.1 -1,-0.3 -0.503 68.2 131.8-110.6 61.3 -22.9 23.0 -15.6 56 57 A G < + 0 0 45 -3,-0.7 2,-0.3 -2,-0.4 -1,-0.1 0.203 61.2 48.6 -98.8 16.5 -22.1 20.1 -17.8 57 58 A D - 0 0 80 -9,-0.1 100,-0.4 -3,-0.1 -9,-0.0 -0.972 66.1-136.8-149.5 161.5 -20.8 21.9 -20.8 58 59 A L + 0 0 34 -2,-0.3 15,-0.2 98,-0.1 16,-0.1 0.281 57.1 135.9-102.7 8.8 -18.3 24.7 -21.7 59 60 A N - 0 0 115 1,-0.1 -2,-0.1 15,-0.1 98,-0.1 -0.397 53.5-130.0 -61.8 122.1 -20.7 26.4 -24.2 60 61 A P - 0 0 65 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.461 22.5-113.1 -74.7 145.3 -20.6 30.2 -23.7 61 62 A P - 0 0 45 0, 0.0 5,-0.2 0, 0.0 4,-0.1 -0.151 57.3 -55.6 -70.4 170.8 -24.0 32.0 -23.4 62 63 A P >> - 0 0 89 0, 0.0 3,-3.6 0, 0.0 4,-0.9 -0.192 54.0-117.2 -49.9 135.7 -25.2 34.5 -26.0 63 64 A E G >4 S+ 0 0 177 1,-0.3 3,-0.7 2,-0.2 0, 0.0 0.842 117.3 46.6 -41.6 -45.5 -22.7 37.2 -26.6 64 65 A A G 34 S+ 0 0 96 1,-0.2 -1,-0.3 0, 0.0 3,-0.0 0.326 109.4 57.3 -84.0 8.6 -25.2 39.8 -25.4 65 66 A K G <4 S+ 0 0 142 -3,-3.6 2,-0.5 -4,-0.1 -1,-0.2 0.501 82.5 94.5-114.5 -9.3 -26.0 37.7 -22.4 66 67 A Q S << S- 0 0 51 -4,-0.9 4,-0.1 -3,-0.7 0, 0.0 -0.752 79.7-111.6 -92.2 128.8 -22.6 37.3 -20.8 67 68 A V - 0 0 74 -2,-0.5 3,-0.3 2,-0.1 -1,-0.1 0.038 22.7-114.0 -50.3 158.5 -21.6 39.8 -18.0 68 69 A P S S+ 0 0 115 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 0.774 111.3 62.1 -67.9 -25.9 -18.8 42.4 -18.6 69 70 A V S S+ 0 0 99 302,-0.0 2,-0.3 2,-0.0 -2,-0.1 -0.583 91.2 82.5-102.4 69.9 -16.7 40.6 -16.0 70 71 A S - 0 0 1 -2,-0.9 2,-0.3 -3,-0.3 302,-0.1 -0.968 53.8-152.7-159.2 168.4 -16.3 37.2 -17.6 71 72 A Y - 0 0 41 -2,-0.3 88,-2.4 345,-0.1 89,-0.4 -0.925 10.5-165.6-154.9 125.7 -14.2 35.3 -20.1 72 73 A Y B +H 158 0B 51 -2,-0.3 86,-0.1 86,-0.2 2,-0.1 -0.888 23.0 147.6-118.6 146.8 -15.1 32.3 -22.3 73 74 A D > - 0 0 56 84,-0.5 3,-1.9 -2,-0.4 -14,-0.1 -0.476 22.9-165.3-172.8 90.6 -13.0 29.8 -24.3 74 75 A S T 3 S+ 0 0 61 1,-0.3 -16,-0.1 -16,-0.1 -27,-0.1 0.585 88.9 63.5 -60.5 -8.5 -14.3 26.3 -24.5 75 76 A T T > S+ 0 0 83 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.673 74.5 111.0 -90.1 -20.5 -10.8 25.3 -25.8 76 77 A Y T < S+ 0 0 3 -3,-1.9 -29,-0.1 1,-0.2 -3,-0.1 -0.307 86.0 9.4 -59.4 134.8 -8.9 26.2 -22.7 77 78 A L T 3 S+ 0 0 2 -31,-0.1 -30,-0.4 1,-0.1 -1,-0.2 0.849 92.1 118.1 65.0 38.2 -7.4 23.2 -20.8 78 79 A S < + 0 0 63 -3,-1.0 2,-0.2 -32,-0.1 -2,-0.1 0.659 57.6 68.2-105.6 -20.9 -8.3 20.7 -23.5 79 80 A T S > S- 0 0 67 -4,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.643 81.8-120.0-102.6 159.4 -4.8 19.5 -24.4 80 81 A D H > S+ 0 0 61 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.881 113.7 53.3 -60.6 -42.3 -2.2 17.4 -22.5 81 82 A N H > S+ 0 0 132 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.893 109.5 48.6 -62.1 -40.0 0.4 20.2 -22.7 82 83 A E H > S+ 0 0 51 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.889 112.2 49.0 -65.6 -39.9 -2.1 22.7 -21.2 83 84 A K H X S+ 0 0 21 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.889 110.8 50.1 -67.5 -38.8 -3.0 20.2 -18.4 84 85 A D H X S+ 0 0 42 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.932 113.0 46.3 -64.2 -44.1 0.7 19.7 -17.7 85 86 A N H X S+ 0 0 38 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.899 111.5 51.8 -65.1 -39.1 1.3 23.4 -17.5 86 87 A Y H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.938 110.3 49.2 -60.5 -47.6 -1.8 23.9 -15.3 87 88 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.910 113.1 46.4 -58.6 -45.2 -0.5 21.2 -13.0 88 89 A K H X S+ 0 0 46 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.841 112.4 50.9 -68.0 -34.4 2.9 22.8 -12.8 89 90 A G H X S+ 0 0 2 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.913 111.6 46.0 -69.9 -42.4 1.4 26.2 -12.3 90 91 A V H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.930 112.3 51.3 -65.4 -45.1 -0.8 25.1 -9.4 91 92 A T H X S+ 0 0 27 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.924 110.1 50.2 -57.0 -45.8 2.0 23.2 -7.8 92 93 A K H X S+ 0 0 33 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.844 108.3 51.4 -63.6 -36.9 4.2 26.3 -8.0 93 94 A L H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.878 107.6 53.3 -69.8 -36.1 1.6 28.6 -6.4 94 95 A F H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.909 109.6 48.9 -63.8 -40.1 1.2 26.1 -3.5 95 96 A E H X S+ 0 0 22 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.916 109.5 51.3 -65.7 -42.3 5.0 26.3 -2.9 96 97 A R H < S+ 0 0 2 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.933 114.2 44.2 -59.6 -45.2 5.0 30.1 -3.0 97 98 A I H >< S+ 0 0 0 -4,-2.4 3,-1.2 1,-0.2 6,-0.3 0.918 113.7 50.6 -64.1 -43.2 2.1 30.1 -0.5 98 99 A Y H 3< S+ 0 0 44 -4,-2.7 6,-0.3 1,-0.2 -2,-0.2 0.805 98.3 68.1 -64.0 -32.0 3.9 27.4 1.6 99 100 A S T 3< S+ 0 0 37 -4,-2.3 2,-0.3 -5,-0.1 -1,-0.2 0.664 90.5 74.9 -63.6 -19.4 7.2 29.5 1.5 100 101 A T S <> S- 0 0 13 -3,-1.2 4,-2.6 -4,-0.5 5,-0.2 -0.713 85.9-128.9 -94.5 148.5 5.6 32.1 3.7 101 102 A D H > S+ 0 0 122 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.893 112.8 49.5 -61.7 -38.4 5.0 31.5 7.5 102 103 A L H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.918 111.4 48.8 -65.6 -43.7 1.4 32.5 7.0 103 104 A G H > S+ 0 0 0 -6,-0.3 4,-2.6 1,-0.2 5,-0.2 0.896 108.5 52.3 -63.9 -43.0 1.0 30.2 4.0 104 105 A R H X S+ 0 0 134 -4,-2.6 4,-1.8 -6,-0.3 -1,-0.2 0.886 111.0 48.6 -62.0 -38.6 2.5 27.2 5.8 105 106 A M H X S+ 0 0 75 -4,-1.7 4,-2.7 -5,-0.2 -2,-0.2 0.946 111.1 49.2 -65.8 -49.0 0.2 27.6 8.7 106 107 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.934 112.9 46.9 -56.2 -49.0 -2.9 28.0 6.5 107 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.859 111.3 52.2 -63.6 -34.8 -2.0 24.8 4.5 108 109 A T H X S+ 0 0 67 -4,-1.8 4,-1.8 -5,-0.2 -1,-0.2 0.907 109.7 49.2 -66.7 -41.0 -1.3 23.0 7.8 109 110 A S H X S+ 0 0 16 -4,-2.7 4,-1.1 2,-0.2 -2,-0.2 0.882 110.5 51.3 -64.9 -37.7 -4.8 24.0 9.0 110 111 A I H >< S+ 0 0 0 -4,-2.3 3,-0.6 2,-0.2 -2,-0.2 0.944 109.7 48.2 -64.7 -47.8 -6.4 22.8 5.8 111 112 A V H 3< S+ 0 0 24 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.850 113.9 47.7 -61.6 -35.1 -4.7 19.4 6.0 112 113 A R H 3< S+ 0 0 97 -4,-1.8 2,-1.7 1,-0.2 -1,-0.2 0.682 90.2 89.2 -78.8 -18.5 -5.8 19.0 9.6 113 114 A G << + 0 0 0 -4,-1.1 -1,-0.2 -3,-0.6 3,-0.1 -0.237 58.2 173.5 -80.1 51.6 -9.4 20.1 8.8 114 115 A I - 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0 0 56 -4,-0.6 12,-0.5 -3,-0.4 -3,-0.2 0.946 46.2-178.6 54.6 53.9 -8.2 21.5 19.4 322 323 A L < - 0 0 8 -5,-2.1 2,-0.4 -6,-0.2 10,-0.2 -0.533 24.7-125.0 -84.9 151.2 -10.3 19.7 22.0 323 324 A S E -P 331 0G 31 8,-2.8 8,-1.7 -2,-0.2 2,-0.5 -0.779 21.4-154.7 -95.6 140.8 -9.1 19.1 25.6 324 325 A E E -P 330 0G 82 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.968 4.2-153.8-120.6 124.3 -9.1 15.5 26.9 325 326 A D > - 0 0 79 4,-2.1 3,-3.2 -2,-0.5 4,-0.0 -0.393 40.6 -90.9 -89.2 171.9 -9.4 14.6 30.6 326 327 A T T 3 S+ 0 0 159 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.802 128.6 59.4 -49.8 -33.2 -8.2 11.5 32.3 327 328 A S T 3 S- 0 0 106 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.645 116.7-117.4 -72.0 -14.0 -11.6 9.9 31.6 328 329 A G < + 0 0 24 -3,-3.2 2,-0.2 1,-0.3 -2,-0.1 0.438 67.2 144.0 90.4 0.4 -10.9 10.5 27.9 329 330 A K - 0 0 122 1,-0.1 -4,-2.1 -5,-0.1 -1,-0.3 -0.480 43.7-131.3 -75.6 143.0 -13.9 12.8 27.7 330 331 A F E +P 324 0G 8 -37,-0.4 2,-0.3 -6,-0.2 -6,-0.2 -0.666 27.0 171.8 -97.0 151.7 -13.6 15.8 25.4 331 332 A S E -P 323 0G 66 -8,-1.7 -8,-2.8 -2,-0.3 2,-0.6 -0.972 32.5-116.3-150.7 157.0 -14.4 19.5 26.1 332 333 A V - 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