==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-JUN-08 3DDA . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR D.KUMARAN,S.SWAMINATHAN . 429 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18683.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 63.4 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 . 33 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 24.7 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 1 1 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 1 A M 0 0 170 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -37.0 7.5 45.9 39.7 2 2 A P - 0 0 61 0, 0.0 3,-0.1 0, 0.0 94,-0.1 -0.300 360.0-124.8 -66.7 157.6 8.6 42.3 39.6 3 3 A F S S+ 0 0 4 1,-0.2 2,-0.7 89,-0.1 93,-0.0 0.864 105.5 45.6 -69.7 -36.5 12.3 41.5 40.2 4 4 A V S S- 0 0 4 88,-0.1 -1,-0.2 1,-0.1 35,-0.1 -0.920 70.5-169.4-111.0 106.0 12.5 39.6 36.9 5 5 A N S S+ 0 0 125 -2,-0.7 2,-0.4 33,-0.4 -1,-0.1 0.335 70.2 58.5 -78.1 7.6 10.8 41.6 34.2 6 6 A K S S- 0 0 98 32,-0.2 2,-2.0 2,-0.0 -1,-0.1 -0.960 71.0-143.9-143.5 121.8 10.9 38.8 31.7 7 7 A Q - 0 0 147 -2,-0.4 82,-0.1 85,-0.0 -2,-0.0 -0.529 36.5-157.5 -82.3 73.3 9.4 35.3 32.1 8 8 A F - 0 0 9 -2,-2.0 2,-0.4 80,-0.1 84,-0.1 -0.085 11.5-152.9 -53.6 148.1 12.3 33.6 30.2 9 9 A N > - 0 0 69 1,-0.1 3,-2.1 79,-0.1 76,-0.1 -0.965 23.0-126.0-120.5 138.4 11.8 30.2 28.6 10 10 A Y T 3 S+ 0 0 16 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.854 109.8 52.3 -54.9 -35.3 15.0 28.1 28.3 11 11 A K T 3 S+ 0 0 158 70,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.409 77.0 125.8 -84.0 2.7 14.4 27.7 24.6 12 12 A D S < S- 0 0 45 -3,-2.1 -4,-0.0 1,-0.1 0, 0.0 -0.363 73.5 -97.2 -60.1 139.4 14.1 31.4 23.8 13 13 A P - 0 0 108 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.264 40.0-105.7 -60.7 142.1 16.5 32.4 21.1 14 14 A V - 0 0 69 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.384 33.3-179.4 -67.2 145.8 19.8 33.9 22.2 15 15 A N - 0 0 59 4,-3.0 5,-0.2 -2,-0.1 -1,-0.1 0.365 42.6-118.9-125.5 -2.2 20.1 37.7 21.7 16 16 A G S S+ 0 0 5 3,-2.0 4,-0.2 123,-0.2 125,-0.1 0.566 99.1 66.8 74.6 7.7 23.7 38.3 23.0 17 17 A V S S- 0 0 83 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.641 121.3 -7.3-120.7 -73.7 22.4 40.6 25.7 18 18 A D S S+ 0 0 26 1,-0.3 19,-2.6 18,-0.1 2,-0.4 0.443 137.0 47.0-109.1 -2.6 20.2 38.9 28.4 19 19 A I E S+A 36 0A 8 17,-0.2 -4,-3.0 2,-0.1 -3,-2.0 -0.929 86.2 129.6-134.9 106.7 20.0 35.5 26.7 20 20 A A E -A 35 0A 1 15,-2.1 15,-3.2 -2,-0.4 2,-0.4 -0.987 61.2-102.5-157.4 164.5 23.4 34.4 25.6 21 21 A Y E +A 34 0A 107 117,-0.3 117,-2.6 -2,-0.3 2,-0.3 -0.787 51.3 175.8 -89.5 133.2 26.1 31.8 25.4 22 22 A I E -AB 33 137A 0 11,-2.6 11,-2.4 -2,-0.4 2,-0.3 -0.868 27.4-145.2-136.9 169.0 28.9 32.7 27.9 23 23 A K E - B 0 136A 50 113,-1.9 113,-2.7 -2,-0.3 6,-0.0 -0.976 18.4-138.7-133.1 145.6 32.1 31.5 29.4 24 24 A I - 0 0 7 -2,-0.3 2,-2.1 111,-0.2 4,-0.3 -0.792 26.4-107.9-106.9 152.2 33.3 32.1 33.0 25 25 A P + 0 0 27 0, 0.0 109,-0.0 0, 0.0 110,-0.0 -0.452 62.1 141.2 -76.6 70.7 36.9 33.1 34.1 26 26 A N S S- 0 0 24 -2,-2.1 3,-0.1 2,-0.3 106,-0.0 0.188 71.0-114.7 -97.3 15.9 37.8 29.7 35.6 27 27 A A S S+ 0 0 113 1,-0.2 2,-0.2 -3,-0.1 105,-0.0 0.735 90.2 77.0 58.2 23.2 41.4 29.9 34.3 28 28 A G S S- 0 0 36 -4,-0.3 2,-0.3 23,-0.1 -2,-0.3 -0.761 87.5 -79.2-143.8-170.6 40.5 26.9 32.2 29 29 A Q + 0 0 178 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.0 -0.754 45.8 158.0-101.9 148.2 38.7 25.8 29.0 30 30 A M - 0 0 15 -2,-0.3 3,-0.1 3,-0.0 21,-0.0 -0.975 41.6-108.7-162.1 151.8 35.0 25.3 28.7 31 31 A Q - 0 0 158 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.612 54.5 -91.3 -81.3 146.8 32.3 25.2 26.0 32 32 A P - 0 0 37 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.291 43.1-150.4 -59.1 143.9 30.0 28.2 26.1 33 33 A V E -A 22 0A 12 -11,-2.4 -11,-2.6 -3,-0.1 2,-0.4 -0.915 19.7-108.8-118.1 145.6 26.9 27.7 28.2 34 34 A K E +A 21 0A 17 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.589 45.1 179.7 -75.2 126.1 23.5 29.3 27.7 35 35 A A E -A 20 0A 0 -15,-3.2 -15,-2.1 -2,-0.4 2,-0.4 -0.887 20.1-145.1-128.6 159.3 22.8 31.9 30.4 36 36 A F E -AC 19 44A 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.9 -0.988 8.6-145.5-129.9 126.9 20.0 34.3 31.3 37 37 A K E + C 0 43A 51 -19,-2.6 6,-0.2 -2,-0.4 3,-0.1 -0.807 22.1 175.4 -91.5 105.3 20.4 37.7 32.9 38 38 A I E - 0 0 8 4,-1.2 -33,-0.4 -2,-0.9 2,-0.3 0.642 64.6 -1.4 -87.1 -15.3 17.3 38.0 35.1 39 39 A H E > S- C 0 42A 56 3,-1.5 3,-2.7 -35,-0.1 -1,-0.2 -0.968 99.3 -61.6-165.4 160.1 18.1 41.4 36.7 40 40 A N T 3 S+ 0 0 90 -2,-0.3 109,-0.1 1,-0.3 3,-0.1 -0.288 125.1 1.6 -51.2 127.5 20.9 44.0 36.5 41 41 A K T 3 S+ 0 0 32 107,-0.2 110,-2.2 1,-0.1 109,-2.2 0.444 113.9 101.9 72.0 4.0 24.1 42.3 37.7 42 42 A I E < +Cd 39 151A 0 -3,-2.7 -3,-1.5 108,-0.2 -4,-1.2 -0.963 44.3 176.3-129.0 122.7 22.4 38.9 38.2 43 43 A W E -Cd 37 152A 0 108,-2.6 110,-2.2 -2,-0.5 2,-0.4 -0.832 17.4-148.6-120.9 158.0 22.6 35.9 35.9 44 44 A V E -Cd 36 153A 0 -8,-2.7 -8,-2.5 -2,-0.3 110,-0.2 -0.993 5.6-168.2-127.4 129.3 21.3 32.3 36.0 45 45 A I E - d 0 154A 1 108,-3.0 2,-2.5 -2,-0.4 110,-0.9 -0.931 12.3-153.5-118.6 104.8 23.1 29.4 34.3 46 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.332 60.7 103.4 -76.7 60.3 20.9 26.3 34.2 47 47 A E E S- 0 0 35 -2,-2.5 108,-2.1 -14,-0.1 2,-0.2 -0.964 81.3 -99.9-138.5 154.5 23.8 23.9 34.2 48 48 A R E - d 0 155A 10 30,-0.4 2,-1.4 -2,-0.3 109,-0.2 -0.563 50.6-107.3 -70.6 137.7 25.4 21.6 36.7 49 49 A D + 0 0 0 106,-1.1 109,-0.2 107,-0.6 4,-0.1 -0.537 67.3 137.6 -77.5 93.8 28.5 23.4 38.0 50 50 A T + 0 0 45 -2,-1.4 -1,-0.2 107,-0.1 6,-0.1 0.060 66.8 67.4-114.2 18.0 31.5 21.6 36.5 51 51 A F S S+ 0 0 28 5,-0.1 -2,-0.1 -21,-0.0 6,-0.1 0.813 82.5 57.8-109.9 -41.3 33.1 25.0 35.9 52 52 A T S S+ 0 0 20 1,-0.2 -2,-0.1 4,-0.1 5,-0.1 0.809 112.7 39.0 -66.3 -29.4 34.1 26.9 39.0 53 53 A N > - 0 0 51 3,-0.2 3,-1.8 -4,-0.1 -1,-0.2 -0.969 66.2-155.4-127.9 119.0 36.4 24.1 40.3 54 54 A P G > S+ 0 0 109 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.824 97.9 53.3 -56.4 -36.7 38.6 22.1 38.0 55 55 A E G 3 S+ 0 0 183 1,-0.2 3,-0.2 2,-0.1 -5,-0.0 0.395 104.3 58.6 -82.7 2.9 38.7 19.1 40.4 56 56 A E G < + 0 0 68 -3,-1.8 -1,-0.2 1,-0.1 -3,-0.2 -0.359 67.1 107.8-127.6 52.8 34.9 19.0 40.5 57 57 A G < + 0 0 43 -3,-0.5 2,-0.6 100,-0.1 -1,-0.1 0.289 56.4 90.3-109.8 7.6 33.9 18.5 36.9 58 58 A D + 0 0 98 -3,-0.2 100,-0.2 1,-0.1 -1,-0.0 -0.916 45.5 180.0-110.2 112.4 32.8 14.9 37.3 59 59 A L + 0 0 33 -2,-0.6 15,-0.3 16,-0.1 -1,-0.1 0.589 48.7 115.8 -83.8 -11.7 29.2 14.4 38.1 60 60 A N S S- 0 0 100 15,-0.1 -2,-0.1 1,-0.1 98,-0.1 -0.401 70.4-122.1 -62.8 127.7 29.6 10.6 38.2 61 61 A P - 0 0 56 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.550 23.2-125.4 -75.0 128.3 28.9 9.2 41.7 62 62 A P - 0 0 52 0, 0.0 4,-0.1 0, 0.0 5,-0.1 -0.004 56.6 -50.9 -61.1 177.4 31.8 7.2 43.3 63 63 A P > - 0 0 87 0, 0.0 3,-3.1 0, 0.0 0, 0.0 -0.204 52.5-118.7 -54.3 142.0 31.2 3.7 44.5 64 64 A E G > S+ 0 0 173 1,-0.3 3,-1.0 2,-0.2 0, 0.0 0.782 115.7 61.4 -51.3 -29.3 28.2 3.3 46.8 65 65 A A G 3 S+ 0 0 104 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.390 101.0 54.0 -80.7 4.3 30.6 2.1 49.5 66 66 A K G < S+ 0 0 123 -3,-3.1 2,-0.4 -4,-0.1 -1,-0.2 0.014 81.7 116.1-125.6 27.6 32.4 5.5 49.4 67 67 A Q < - 0 0 73 -3,-1.0 4,-0.1 1,-0.1 -3,-0.0 -0.823 58.3-132.3-102.2 136.2 29.4 7.8 49.9 68 68 A V - 0 0 72 -2,-0.4 3,-0.2 2,-0.1 -1,-0.1 -0.057 28.8-100.2 -73.6 179.9 29.1 10.0 53.0 69 69 A P S S+ 0 0 42 0, 0.0 2,-1.0 0, 0.0 361,-0.1 0.998 109.3 37.9 -70.0 -62.6 26.0 10.3 55.2 70 70 A V S S+ 0 0 5 359,-0.7 2,-0.3 352,-0.0 -2,-0.1 -0.748 91.9 95.8 -96.8 97.9 24.4 13.6 54.0 71 71 A S - 0 0 0 -2,-1.0 2,-0.3 -3,-0.2 88,-0.1 -0.945 48.6-153.8-169.5 157.2 24.9 13.8 50.2 72 72 A Y - 0 0 44 -2,-0.3 88,-2.4 2,-0.0 89,-0.4 -0.954 9.5-166.0-147.8 125.8 22.9 12.9 47.1 73 73 A Y B +H 159 0B 59 -2,-0.3 2,-0.1 86,-0.2 86,-0.1 -0.881 22.0 150.8-117.8 145.3 24.1 12.1 43.6 74 74 A D > - 0 0 48 84,-0.5 3,-1.7 -2,-0.4 -14,-0.1 -0.563 21.6-165.0-168.2 94.7 22.4 11.9 40.2 75 75 A S T 3 S+ 0 0 46 1,-0.3 -15,-0.1 -2,-0.1 -16,-0.1 0.672 88.4 58.4 -60.2 -18.5 24.6 12.6 37.2 76 76 A T T > S+ 0 0 82 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.592 75.6 116.6 -89.8 -11.3 21.5 13.0 35.0 77 77 A Y T < S+ 0 0 4 -3,-1.7 -29,-0.1 1,-0.2 -3,-0.1 -0.365 84.9 7.3 -62.8 132.9 19.9 15.8 36.9 78 78 A L T 3 S+ 0 0 2 -2,-0.1 -30,-0.4 -31,-0.1 -1,-0.2 0.875 93.4 117.2 65.0 42.4 19.6 19.1 35.0 79 79 A S < + 0 0 70 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.518 58.0 70.1-112.7 -10.5 20.8 17.5 31.7 80 80 A T S > S- 0 0 66 -4,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.747 82.5-118.6-111.0 158.1 17.7 18.1 29.6 81 81 A D H > S+ 0 0 80 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.886 113.8 52.9 -58.9 -41.9 16.0 21.2 28.1 82 82 A N H > S+ 0 0 121 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.909 109.3 49.1 -63.4 -40.0 12.8 20.6 30.1 83 83 A E H > S+ 0 0 49 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.904 112.1 48.5 -64.3 -40.8 14.8 20.4 33.3 84 84 A K H X S+ 0 0 21 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.869 110.1 51.7 -67.8 -35.0 16.7 23.6 32.5 85 85 A D H X S+ 0 0 36 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.944 113.4 44.3 -65.1 -46.4 13.4 25.3 31.6 86 86 A N H X S+ 0 0 34 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.849 111.9 53.6 -66.7 -34.3 11.9 24.3 35.0 87 87 A Y H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.944 109.9 47.3 -64.2 -48.4 15.1 25.2 36.8 88 88 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.918 114.9 45.4 -60.1 -45.8 15.1 28.7 35.3 89 89 A K H X S+ 0 0 57 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.858 113.1 51.4 -67.7 -35.2 11.4 29.2 36.2 90 90 A G H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.931 111.3 45.6 -67.7 -46.2 11.9 27.8 39.7 91 91 A V H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.921 112.6 52.3 -63.6 -41.2 14.9 30.1 40.4 92 92 A T H X S+ 0 0 8 -4,-2.2 4,-2.1 -5,-0.3 -2,-0.2 0.929 108.0 50.9 -60.2 -44.7 12.9 33.1 39.0 93 93 A K H X S+ 0 0 24 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.888 108.9 51.6 -61.8 -38.8 9.9 32.3 41.2 94 94 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.870 107.0 52.2 -68.2 -35.3 12.1 32.1 44.3 95 95 A F H X S+ 0 0 0 -4,-2.0 4,-3.1 2,-0.2 -1,-0.2 0.915 111.3 48.4 -64.8 -40.0 13.7 35.5 43.6 96 96 A E H X S+ 0 0 18 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.897 110.2 51.1 -65.7 -39.8 10.2 37.0 43.2 97 97 A R H < S+ 0 0 5 -4,-2.4 4,-0.3 2,-0.2 -2,-0.2 0.937 114.4 43.7 -62.1 -45.6 9.1 35.3 46.5 98 98 A I H >< S+ 0 0 0 -4,-2.5 3,-1.6 1,-0.2 6,-0.4 0.943 113.7 50.4 -64.3 -46.4 12.2 36.8 48.3 99 99 A Y H 3< S+ 0 0 54 -4,-3.1 -1,-0.2 1,-0.3 6,-0.2 0.746 97.3 69.9 -64.7 -23.8 11.7 40.2 46.6 100 100 A S T 3< S+ 0 0 57 -4,-1.7 2,-0.3 -5,-0.2 -1,-0.3 0.609 91.3 72.1 -70.6 -12.4 8.0 40.3 47.6 101 101 A T S <> S- 0 0 15 -3,-1.6 4,-2.5 -4,-0.3 5,-0.2 -0.755 86.5-126.9-101.9 151.2 9.1 40.8 51.3 102 102 A D H > S+ 0 0 98 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.928 112.7 50.9 -62.3 -41.8 10.6 44.0 52.6 103 103 A L H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.905 111.1 48.2 -61.0 -42.8 13.6 42.1 54.0 104 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.8 2,-0.2 5,-0.2 0.888 110.2 51.0 -65.7 -40.1 14.1 40.4 50.6 105 105 A R H X S+ 0 0 99 -4,-2.5 4,-2.1 -7,-0.3 -2,-0.2 0.918 111.5 49.1 -63.1 -41.7 13.9 43.7 48.7 106 106 A M H X S+ 0 0 55 -4,-2.5 4,-2.4 -5,-0.2 -2,-0.2 0.950 113.2 46.3 -62.2 -49.1 16.4 45.2 51.1 107 107 A L H X S+ 0 0 1 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.921 113.5 47.2 -60.2 -47.8 18.8 42.2 50.7 108 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.863 110.8 52.7 -65.1 -34.2 18.6 42.1 46.9 109 109 A T H X S+ 0 0 48 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.940 109.8 48.7 -65.2 -44.9 19.1 45.9 46.7 110 110 A S H X S+ 0 0 15 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.904 111.5 50.9 -61.1 -39.7 22.2 45.6 48.8 111 111 A I H >< S+ 0 0 0 -4,-2.4 3,-0.5 2,-0.2 -2,-0.2 0.939 109.6 48.0 -64.7 -46.2 23.4 42.8 46.5 112 112 A V H 3< S+ 0 0 23 -4,-2.6 -1,-0.2 1,-0.2 3,-0.2 0.869 114.1 47.6 -64.1 -34.2 22.9 44.7 43.3 113 113 A R H 3< S+ 0 0 131 -4,-2.2 2,-1.6 1,-0.2 -1,-0.2 0.678 90.7 89.4 -77.9 -16.6 24.7 47.7 44.8 114 114 A G << + 0 0 0 -4,-1.1 -1,-0.2 -3,-0.5 3,-0.1 -0.183 59.7 174.5 -79.4 48.0 27.5 45.5 46.0 115 115 A I - 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