==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-OCT-08 2W2D . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR G.MASUYER,N.THIYAGARAJAN,P.L.JAMES,P.M.H.MARKS,J.A.CHADDOCK, . 1701 10 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 70159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1088 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 121 7.1 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 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 125 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 159 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 548 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 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 1 3 1 4 4 1 2 3 6 1 0 0 3 0 0 2 0 0 0 0 3 1 0 0 1 0 5 RESIDUES PER ALPHA HELIX . 6 2 4 5 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 . 12 7 7 4 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 ANTIPARALLEL BRIDGES PER LADDER . 10 2 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 -3 A E 0 0 91 0, 0.0 3,-0.2 0, 0.0 384,-0.0 0.000 360.0 360.0 360.0 9.6 11.6 -27.9 -13.3 2 -2 A F + 0 0 73 1,-0.2 388,-0.2 2,-0.1 4,-0.1 -0.076 360.0 53.9 -81.9-173.4 9.7 -26.2 -10.4 3 -1 A G S S+ 0 0 16 2,-0.1 3,-0.4 1,-0.1 4,-0.4 0.818 73.1 127.5 53.9 32.0 7.1 -23.5 -10.6 4 0 A S + 0 0 59 -3,-0.2 2,-1.2 1,-0.2 4,-0.4 0.918 69.0 41.0 -82.9 -52.1 5.2 -25.8 -13.0 5 1 A M S S+ 0 0 151 1,-0.1 -1,-0.2 4,-0.1 4,-0.2 -0.580 101.0 86.9 -95.4 68.0 1.8 -25.8 -11.3 6 2 A E S S+ 0 0 81 -2,-1.2 3,-0.3 -3,-0.4 -1,-0.1 0.601 92.2 15.7-130.3 -71.2 1.8 -22.1 -10.5 7 3 A F S S+ 0 0 8 -4,-0.4 2,-0.6 1,-0.3 -2,-0.1 0.830 136.9 37.8 -79.6 -29.8 0.6 -19.4 -12.9 8 4 A V S S- 0 0 4 -4,-0.4 2,-1.1 88,-0.1 -2,-0.3 -0.878 72.2-176.4-120.7 94.2 -1.1 -22.0 -15.0 9 5 A N + 0 0 112 -2,-0.6 2,-0.3 33,-0.3 -4,-0.1 -0.282 53.9 88.7 -89.1 51.1 -2.6 -24.6 -12.6 10 6 A K - 0 0 78 -2,-1.1 2,-0.6 32,-0.1 -4,-0.1 -0.964 63.2-149.3-149.2 128.0 -3.9 -27.0 -15.3 11 7 A Q - 0 0 170 -2,-0.3 -2,-0.1 -6,-0.0 82,-0.1 -0.216 35.9-173.6 -92.0 46.8 -2.2 -29.9 -17.0 12 8 A F - 0 0 15 -2,-0.6 2,-0.4 80,-0.1 -2,-0.1 0.032 16.7-163.1 -42.5 138.4 -4.2 -29.4 -20.3 13 9 A N > - 0 0 78 1,-0.1 3,-2.4 79,-0.0 -1,-0.1 -0.992 26.7-125.8-121.7 132.0 -3.9 -31.9 -23.1 14 10 A Y T 3 S+ 0 0 14 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.828 107.7 51.1 -48.2 -41.5 -5.1 -30.6 -26.4 15 11 A K T 3 S+ 0 0 144 -3,-0.0 -1,-0.3 70,-0.0 3,-0.1 0.400 78.5 128.2 -80.1 2.1 -7.5 -33.5 -27.0 16 12 A D S < S- 0 0 54 -3,-2.4 -4,-0.0 1,-0.1 0, 0.0 -0.348 71.6 -95.7 -61.1 138.7 -9.2 -33.2 -23.6 17 13 A P - 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.191 43.0-104.5 -55.1 143.5 -13.0 -33.1 -23.8 18 14 A V + 0 0 42 1,-0.1 6,-0.2 -3,-0.1 125,-0.1 -0.292 36.2 176.2 -67.5 152.3 -14.6 -29.6 -23.8 19 15 A N - 0 0 58 4,-4.0 5,-0.2 123,-0.1 -1,-0.1 0.436 42.1-120.3-136.2 -7.0 -16.3 -28.5 -20.7 20 16 A G S S+ 0 0 0 3,-1.9 4,-0.2 122,-0.2 121,-0.1 0.508 97.8 70.3 78.1 2.1 -17.4 -24.9 -21.4 21 17 A V S S- 0 0 84 2,-0.4 3,-0.1 121,-0.0 -1,-0.1 0.754 122.4 -12.5-114.4 -65.8 -15.4 -23.5 -18.5 22 18 A D S S+ 0 0 28 1,-0.2 19,-2.9 18,-0.1 2,-0.4 0.470 135.7 49.3-116.8 -6.2 -11.6 -23.7 -19.2 23 19 A I E S+A 40 0A 11 17,-0.2 -4,-4.0 2,-0.0 -3,-1.9 -0.923 80.0 122.0-133.1 106.1 -11.7 -26.0 -22.2 24 20 A A E -A 39 0A 0 15,-1.8 15,-2.7 -2,-0.4 2,-0.3 -0.998 62.9 -99.6-161.3 161.0 -14.2 -25.0 -24.9 25 21 A Y E -AB 38 142A 107 117,-0.5 117,-2.7 -2,-0.3 2,-0.3 -0.684 51.9-176.1 -80.3 138.4 -14.8 -24.0 -28.5 26 22 A I E -AB 37 141A 0 11,-2.5 11,-2.2 -2,-0.3 2,-0.4 -0.886 25.4-142.5-136.4 166.9 -15.1 -20.3 -28.7 27 23 A K E - B 0 140A 20 113,-1.6 113,-2.2 -2,-0.3 3,-0.1 -0.985 19.6-161.8-129.3 140.1 -15.8 -17.4 -31.1 28 24 A I - 0 0 3 -2,-0.4 485,-0.2 111,-0.2 6,-0.2 -0.699 42.0 -61.0-118.5 169.5 -14.1 -14.1 -31.0 29 25 A P S S+ 0 0 0 0, 0.0 2,-0.3 0, 0.0 485,-0.2 -0.204 71.0 165.3 -48.6 136.4 -14.8 -10.6 -32.4 30 26 A N B -h 514 0B 14 483,-2.7 485,-1.5 1,-0.2 26,-0.1 -0.997 47.0-125.4-157.9 157.4 -14.9 -11.0 -36.2 31 27 A A S S- 0 0 50 24,-0.4 -1,-0.2 -2,-0.3 3,-0.1 0.995 97.4 -0.7 -67.0 -75.8 -16.0 -9.3 -39.4 32 28 A G S S- 0 0 49 1,-0.1 2,-0.4 482,-0.1 -2,-0.2 0.662 114.0 -55.1 -82.2-115.7 -18.2 -12.0 -41.0 33 29 A Q - 0 0 147 481,-0.1 2,-0.3 479,-0.0 -1,-0.1 -0.998 49.9-159.3-135.8 129.0 -18.8 -15.2 -39.1 34 30 A M - 0 0 13 -2,-0.4 3,-0.1 -6,-0.2 21,-0.1 -0.756 22.4-113.8-107.5 154.9 -16.0 -17.5 -38.0 35 31 A Q - 0 0 171 -2,-0.3 -9,-0.1 1,-0.1 -1,-0.0 -0.608 47.7 -91.4 -82.8 146.1 -16.2 -21.2 -37.1 36 32 A P - 0 0 55 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.271 40.4-153.0 -58.0 139.5 -15.6 -22.1 -33.4 37 33 A V E -A 26 0A 15 -11,-2.2 -11,-2.5 -13,-0.1 2,-0.4 -0.915 23.2-109.2-115.0 143.0 -12.0 -22.8 -32.5 38 34 A K E +A 25 0A 17 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.582 48.3 177.8 -72.2 124.8 -10.9 -25.0 -29.6 39 35 A A E -A 24 0A 0 -15,-2.7 -15,-1.8 -2,-0.4 2,-0.4 -0.863 21.1-142.8-128.7 162.7 -9.4 -22.8 -26.9 40 36 A F E -AC 23 48A 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.8 -0.973 9.3-142.3-129.3 141.2 -8.0 -23.1 -23.4 41 37 A K E + C 0 47A 20 -19,-2.9 6,-0.2 -2,-0.4 3,-0.1 -0.869 22.4 173.9-102.3 101.6 -8.2 -20.9 -20.3 42 38 A I E - 0 0 1 4,-0.9 -33,-0.3 -2,-0.8 2,-0.3 0.605 66.3 -6.2 -83.3 -13.8 -4.8 -21.1 -18.6 43 39 A H E > S- C 0 46A 32 3,-1.3 3,-2.8 -35,-0.1 -1,-0.2 -0.963 98.0 -56.9-171.7 161.3 -5.5 -18.4 -16.0 44 40 A N T 3 S+ 0 0 28 -2,-0.3 109,-0.1 1,-0.3 3,-0.1 -0.241 125.1 1.6 -49.2 125.0 -8.1 -15.8 -15.0 45 41 A K T 3 S+ 0 0 1 107,-0.2 110,-2.1 1,-0.1 109,-2.0 0.471 113.1 103.9 73.5 4.7 -8.7 -13.5 -18.0 46 42 A I E < +Cd 43 155A 0 -3,-2.8 -3,-1.3 108,-0.2 -4,-0.9 -0.956 42.5 176.6-129.9 125.8 -6.2 -15.4 -20.2 47 43 A W E -Cd 41 156A 0 108,-2.6 110,-2.2 -2,-0.5 2,-0.4 -0.845 16.1-150.4-122.1 159.3 -6.9 -17.8 -23.1 48 44 A V E -Cd 40 157A 0 -8,-2.7 -8,-2.5 -2,-0.3 110,-0.2 -0.997 3.7-165.2-130.0 127.9 -4.8 -19.7 -25.6 49 45 A I E - d 0 158A 0 108,-3.0 2,-2.6 -2,-0.4 110,-1.0 -0.908 9.5-156.1-115.4 101.0 -6.0 -20.7 -29.1 50 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.233 60.4 103.6 -72.6 54.1 -3.7 -23.3 -30.7 51 47 A E S S- 0 0 41 -2,-2.6 108,-1.9 -14,-0.1 2,-0.1 -0.953 81.2-102.2-133.3 152.8 -4.7 -22.3 -34.2 52 48 A R - 0 0 9 30,-0.4 2,-1.3 -2,-0.3 109,-0.2 -0.515 50.2-105.3 -69.5 143.4 -3.0 -20.4 -37.0 53 49 A D + 0 0 1 107,-1.0 109,-0.2 106,-0.4 -1,-0.1 -0.598 67.0 140.0 -77.8 95.7 -4.6 -16.9 -37.0 54 50 A T + 0 0 60 -2,-1.3 -1,-0.2 107,-0.1 -2,-0.1 -0.115 67.9 49.1-122.7 31.5 -6.8 -17.0 -40.1 55 51 A F S S+ 0 0 22 -21,-0.1 -24,-0.4 -24,-0.0 -2,-0.1 0.543 86.8 69.9-143.1 -20.8 -9.8 -15.1 -38.5 56 52 A T S S+ 0 0 4 1,-0.2 461,-0.4 4,-0.1 -25,-0.1 0.888 108.7 39.7 -71.0 -34.7 -8.8 -11.9 -36.7 57 53 A N > - 0 0 29 3,-0.3 3,-1.9 1,-0.1 -1,-0.2 -0.951 67.3-159.2-121.2 115.5 -8.0 -10.3 -40.0 58 54 A P T 3 S+ 0 0 98 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.793 96.4 56.9 -57.9 -33.3 -10.2 -10.9 -43.1 59 55 A E T 3 S+ 0 0 178 1,-0.2 2,-0.2 2,-0.1 3,-0.1 0.328 101.1 65.6 -82.4 7.1 -7.4 -9.9 -45.5 60 56 A E < + 0 0 47 -3,-1.9 -3,-0.3 1,-0.1 -1,-0.2 -0.592 58.0 111.4-131.6 72.1 -5.3 -12.6 -43.9 61 57 A G + 0 0 47 -3,-0.2 2,-0.4 -2,-0.2 -1,-0.1 0.680 55.4 84.9-111.6 -29.6 -6.7 -16.0 -44.6 62 58 A D - 0 0 89 -3,-0.1 100,-0.2 1,-0.1 -3,-0.0 -0.620 59.1-159.5 -78.5 130.1 -4.1 -17.5 -47.0 63 59 A L + 0 0 29 -2,-0.4 15,-0.4 98,-0.1 -1,-0.1 0.056 59.9 101.0 -96.9 25.6 -1.1 -19.1 -45.2 64 60 A N S S- 0 0 79 1,-0.1 99,-0.1 14,-0.1 98,-0.1 -0.717 88.2 -77.3-108.2 159.8 1.2 -18.9 -48.2 65 61 A P - 0 0 64 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.271 57.1-112.8 -53.9 135.6 4.0 -16.4 -48.9 66 62 A P - 0 0 48 0, 0.0 4,-0.0 0, 0.0 -3,-0.0 -0.065 21.5-109.1 -65.2 168.2 2.5 -13.0 -50.1 67 63 A P S S+ 0 0 135 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.995 113.5 43.7 -61.4 -59.2 3.0 -11.7 -53.7 68 64 A E S S- 0 0 122 1,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.670 97.3-125.5 -81.7 138.6 5.3 -9.0 -52.4 69 65 A A - 0 0 29 -2,-0.3 -1,-0.2 -4,-0.1 355,-0.1 0.927 37.5 -99.7 -50.6 -97.4 7.8 -10.4 -49.9 70 66 A K - 0 0 60 2,-0.1 2,-3.0 5,-0.0 -1,-0.1 -0.176 24.9-117.6 161.7 92.4 7.6 -8.4 -46.6 71 67 A Q S S+ 0 0 43 357,-0.1 3,-0.0 2,-0.0 455,-0.0 -0.106 74.8 120.2 -53.8 71.9 10.2 -5.8 -46.0 72 68 A V S S- 0 0 37 -2,-3.0 -2,-0.1 1,-0.1 357,-0.1 -0.943 71.9-122.3-133.1 151.2 11.5 -7.5 -42.9 73 69 A P S S+ 0 0 33 0, 0.0 2,-0.3 0, 0.0 351,-0.2 0.880 96.6 17.5 -60.2 -43.9 15.1 -8.9 -42.2 74 70 A V + 0 0 12 349,-0.1 2,-0.3 91,-0.1 300,-0.1 -0.985 67.1 164.6-135.9 145.1 13.8 -12.4 -41.6 75 71 A S - 0 0 1 -2,-0.3 348,-3.1 349,-0.1 349,-0.4 -0.981 13.0-161.8-153.8 155.9 10.6 -14.3 -42.4 76 72 A Y - 0 0 31 -2,-0.3 88,-1.8 346,-0.2 89,-0.4 -0.998 3.8-168.6-146.4 140.1 9.4 -17.9 -42.6 77 73 A Y + 0 0 13 -2,-0.3 86,-0.1 86,-0.2 -13,-0.1 -0.967 21.3 145.4-132.2 147.4 6.4 -19.6 -44.2 78 74 A D > - 0 0 49 84,-0.5 3,-1.9 -15,-0.4 -14,-0.1 -0.424 24.2-163.8-178.7 93.0 4.9 -23.1 -44.0 79 75 A S T 3 S+ 0 0 62 1,-0.3 -15,-0.1 -2,-0.1 -27,-0.1 0.683 90.0 65.3 -58.4 -17.7 1.1 -23.4 -44.4 80 76 A T T > S+ 0 0 83 -17,-0.1 3,-0.6 3,-0.0 -1,-0.3 0.718 76.5 109.0 -79.6 -21.6 1.4 -26.9 -42.8 81 77 A Y T < S+ 0 0 7 -3,-1.9 -29,-0.1 1,-0.2 -3,-0.1 -0.334 82.3 12.1 -63.3 134.1 2.6 -25.7 -39.4 82 78 A L T 3 S+ 0 0 3 -2,-0.1 -30,-0.4 -31,-0.1 -1,-0.2 0.891 91.8 113.5 68.7 46.5 0.1 -25.9 -36.5 83 79 A S < + 0 0 69 -3,-0.6 2,-0.3 -32,-0.1 -2,-0.1 0.470 56.4 71.3-123.0 -6.7 -2.4 -28.2 -38.2 84 80 A T S > S- 0 0 63 -4,-0.1 4,-2.6 1,-0.1 5,-0.2 -0.810 81.9-119.6-111.9 154.3 -2.2 -31.5 -36.3 85 81 A D H > S+ 0 0 65 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.900 116.1 53.1 -55.6 -43.1 -3.4 -32.3 -32.8 86 82 A N H > S+ 0 0 124 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.920 109.3 48.3 -58.6 -46.7 0.2 -33.1 -31.8 87 83 A E H > S+ 0 0 55 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.931 114.3 46.3 -59.4 -46.0 1.4 -29.8 -33.0 88 84 A K H X S+ 0 0 23 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.877 111.5 51.4 -66.7 -36.8 -1.4 -28.0 -31.2 89 85 A D H X S+ 0 0 43 -4,-3.1 4,-2.3 -5,-0.2 -2,-0.2 0.957 112.1 46.0 -65.3 -45.5 -0.7 -30.0 -28.0 90 86 A N H X S+ 0 0 40 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.826 111.3 53.2 -65.1 -31.5 2.9 -29.1 -28.1 91 87 A Y H X S+ 0 0 0 -4,-2.0 4,-2.8 -5,-0.2 5,-0.3 0.898 108.2 50.0 -68.5 -42.7 2.1 -25.4 -28.8 92 88 A L H X S+ 0 0 2 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.928 113.8 45.3 -61.8 -46.2 -0.2 -25.3 -25.8 93 89 A K H X S+ 0 0 61 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.862 112.9 51.6 -67.1 -35.1 2.5 -26.8 -23.6 94 90 A G H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.956 110.5 45.9 -66.9 -50.7 5.1 -24.4 -25.0 95 91 A V H X S+ 0 0 0 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.874 114.1 51.4 -59.4 -37.6 3.1 -21.3 -24.5 96 92 A T H X S+ 0 0 26 -4,-1.9 4,-2.1 -5,-0.3 -1,-0.2 0.912 107.4 50.8 -66.7 -43.4 2.3 -22.5 -21.0 97 93 A K H X S+ 0 0 26 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.912 108.1 53.4 -62.4 -41.4 5.9 -23.2 -20.1 98 94 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.888 106.8 52.8 -61.9 -35.8 6.9 -19.7 -21.2 99 95 A F H X S+ 0 0 0 -4,-1.5 4,-3.2 2,-0.2 -1,-0.2 0.936 109.1 48.4 -64.8 -43.9 4.3 -18.3 -18.9 100 96 A E H X S+ 0 0 3 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.916 111.3 50.6 -61.9 -42.2 5.6 -20.2 -16.0 101 97 A R H < S+ 0 0 4 -4,-2.5 -1,-0.2 2,-0.2 4,-0.2 0.943 113.7 44.3 -61.8 -46.0 9.1 -19.0 -16.8 102 98 A I H >< S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.2 6,-0.2 0.927 113.8 50.8 -63.6 -42.8 8.0 -15.4 -17.0 103 99 A Y H 3< S+ 0 0 19 -4,-3.2 -1,-0.2 1,-0.3 6,-0.2 0.808 98.0 67.8 -64.9 -30.7 5.9 -15.8 -13.9 104 100 A S T 3< S+ 0 0 43 -4,-2.2 2,-0.3 -5,-0.2 -1,-0.3 0.494 90.3 74.9 -71.2 -3.0 8.9 -17.2 -12.0 105 101 A T S <> S- 0 0 15 -3,-1.4 4,-2.4 -4,-0.2 5,-0.2 -0.782 87.0-124.5-105.2 156.0 10.7 -13.9 -12.1 106 102 A D H > S+ 0 0 49 -2,-0.3 4,-2.2 2,-0.2 5,-0.1 0.933 114.2 46.1 -63.5 -45.2 9.7 -10.9 -9.9 107 103 A L H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.915 112.7 51.6 -63.0 -42.1 9.3 -8.6 -12.9 108 104 A G H > S+ 0 0 0 -6,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.888 108.1 51.3 -62.0 -38.8 7.4 -11.4 -14.6 109 105 A R H X S+ 0 0 17 -4,-2.4 4,-1.6 -6,-0.2 -1,-0.2 0.908 112.2 47.3 -64.2 -42.4 5.1 -11.8 -11.6 110 106 A M H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.960 112.9 46.6 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