==== 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 3C89 . 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) . 18664.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 62.7 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 . 104 24.4 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 0 1 1 0 0 1 1 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 0 106 0, 0.0 3,-0.1 0, 0.0 94,-0.1 0.000 360.0 360.0 360.0 151.6 10.1 42.2 39.9 2 3 A F + 0 0 5 1,-0.2 2,-0.7 89,-0.1 93,-0.0 0.887 360.0 45.6 -68.5 -39.4 13.8 41.6 40.6 3 4 A V S S- 0 0 0 88,-0.1 -1,-0.2 1,-0.1 35,-0.1 -0.918 70.8-169.5-108.0 108.6 14.0 39.6 37.3 4 5 A N + 0 0 136 -2,-0.7 2,-0.4 33,-0.4 -1,-0.1 0.450 69.2 60.8 -78.5 -0.2 12.3 41.6 34.5 5 6 A K - 0 0 97 32,-0.2 2,-1.5 2,-0.0 -1,-0.1 -0.993 69.4-146.1-131.7 130.8 12.4 38.7 32.0 6 7 A Q - 0 0 131 -2,-0.4 82,-0.1 85,-0.0 -2,-0.0 -0.604 36.3-158.5 -93.0 74.5 10.8 35.3 32.4 7 8 A F - 0 0 8 -2,-1.5 2,-0.4 80,-0.1 84,-0.1 -0.075 13.4-152.7 -54.7 150.0 13.6 33.5 30.5 8 9 A N > - 0 0 69 1,-0.1 3,-2.2 79,-0.1 76,-0.1 -0.970 23.6-126.5-121.3 136.6 13.2 30.1 28.8 9 10 A Y T 3 S+ 0 0 17 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.853 110.0 53.5 -54.4 -34.0 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 0.387 76.7 125.7 -84.5 4.4 15.8 27.7 24.8 11 12 A D S < S- 0 0 44 -3,-2.2 3,-0.1 1,-0.1 -4,-0.0 -0.390 73.9 -97.8 -61.6 138.2 15.4 31.4 24.1 12 13 A P - 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.269 40.1-106.3 -60.7 140.5 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 -0.349 33.2-178.5 -64.7 147.1 21.2 34.0 22.5 14 15 A N - 0 0 57 4,-3.2 5,-0.2 -3,-0.1 -1,-0.1 0.315 42.0-119.3-128.0 2.7 21.4 37.7 21.9 15 16 A G S S+ 0 0 5 3,-1.8 4,-0.2 123,-0.2 125,-0.1 0.596 99.3 68.2 68.6 9.5 24.9 38.3 23.2 16 17 A V S S- 0 0 85 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.634 121.1 -8.6-120.5 -74.3 23.6 40.7 25.9 17 18 A D S S+ 0 0 27 1,-0.3 19,-2.6 18,-0.1 2,-0.4 0.425 137.6 46.9-110.0 -0.6 21.5 39.0 28.6 18 19 A I E S+A 35 0A 8 17,-0.2 -4,-3.2 2,-0.1 -3,-1.8 -0.933 85.5 129.2-136.4 107.8 21.3 35.5 27.0 19 20 A A E -A 34 0A 1 15,-2.1 15,-3.3 -2,-0.4 2,-0.4 -0.988 60.8-101.6-158.5 165.3 24.7 34.5 25.8 20 21 A Y E +A 33 0A 102 117,-0.3 117,-2.5 -2,-0.3 2,-0.3 -0.783 51.0 178.0 -90.3 133.2 27.5 31.9 25.6 21 22 A I E -AB 32 136A 1 11,-2.6 11,-2.2 -2,-0.4 2,-0.4 -0.869 27.3-143.6-136.4 168.9 30.2 32.8 28.1 22 23 A K E - B 0 135A 57 113,-1.7 113,-2.8 -2,-0.3 6,-0.0 -0.986 18.4-141.3-132.1 141.2 33.6 31.7 29.5 23 24 A I - 0 0 7 -2,-0.4 2,-2.4 111,-0.2 4,-0.3 -0.775 27.3-107.4-104.9 151.0 34.7 32.2 33.1 24 25 A P + 0 0 25 0, 0.0 4,-0.1 0, 0.0 109,-0.0 -0.408 61.6 143.4 -74.4 68.6 38.2 33.1 34.3 25 26 A N - 0 0 17 -2,-2.4 3,-0.1 2,-0.3 106,-0.0 0.209 70.0-115.6 -92.0 14.0 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 0.711 90.6 76.5 58.9 19.9 42.7 30.0 34.5 27 28 A G S S- 0 0 29 -4,-0.3 2,-0.3 23,-0.1 -2,-0.3 -0.747 87.7 -81.5-142.1-170.6 41.9 27.1 32.2 28 29 A Q + 0 0 180 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.0 -0.744 45.8 157.4-102.8 150.5 40.2 26.1 29.0 29 30 A M - 0 0 21 -2,-0.3 3,-0.1 3,-0.0 21,-0.0 -0.979 42.5-105.2-164.5 155.6 36.5 25.4 28.6 30 31 A Q - 0 0 159 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.652 55.4 -93.2 -83.3 144.5 33.7 25.3 26.0 31 32 A P - 0 0 36 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.269 41.4-149.7 -58.4 144.6 31.4 28.3 26.2 32 33 A V E -A 21 0A 12 -11,-2.2 -11,-2.6 -3,-0.1 2,-0.4 -0.910 20.1-108.8-117.8 145.7 28.3 27.7 28.3 33 34 A K E +A 20 0A 17 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.597 45.1 178.9 -75.7 124.6 24.9 29.4 27.9 34 35 A A E -A 19 0A 0 -15,-3.3 -15,-2.1 -2,-0.4 2,-0.4 -0.884 20.4-143.6-127.4 160.2 24.2 31.9 30.6 35 36 A F E -AC 18 43A 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.9 -0.984 8.4-144.8-127.7 128.6 21.4 34.3 31.5 36 37 A K E + C 0 42A 53 -19,-2.6 6,-0.2 -2,-0.4 3,-0.1 -0.815 22.0 175.1 -93.0 105.0 21.7 37.7 33.1 37 38 A I E - 0 0 8 4,-1.1 -33,-0.4 -2,-0.9 2,-0.3 0.626 64.7 -1.6 -86.5 -14.0 18.7 38.0 35.4 38 39 A H E > S- C 0 41A 56 3,-1.4 3,-2.7 -35,-0.1 -1,-0.2 -0.973 99.1 -60.5-166.6 160.4 19.6 41.4 36.9 39 40 A N T 3 S+ 0 0 91 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.276 124.9 0.5 -50.3 127.7 22.3 44.0 36.8 40 41 A K T 3 S+ 0 0 31 107,-0.2 110,-2.2 1,-0.1 109,-2.2 0.467 113.5 102.8 70.9 4.0 25.5 42.3 37.9 41 42 A I E < +Cd 38 150A 0 -3,-2.7 -3,-1.4 108,-0.2 -4,-1.1 -0.964 43.9 176.3-128.0 123.5 23.8 38.9 38.4 42 43 A W E -Cd 36 151A 0 108,-2.6 110,-2.3 -2,-0.5 2,-0.4 -0.835 17.2-149.0-121.1 157.5 24.0 35.8 36.1 43 44 A V E -Cd 35 152A 0 -8,-2.7 -8,-2.5 -2,-0.3 110,-0.2 -0.992 5.0-167.2-126.5 130.0 22.7 32.3 36.2 44 45 A I E - d 0 153A 2 108,-3.0 2,-2.5 -2,-0.4 110,-0.9 -0.931 11.6-154.0-118.2 104.3 24.5 29.4 34.5 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.298 60.4 103.7 -75.6 58.2 22.2 26.3 34.3 46 47 A E E S- 0 0 34 -2,-2.5 108,-2.0 -14,-0.1 2,-0.2 -0.958 81.3-100.4-136.3 154.3 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 -0.533 52.1-105.1 -69.4 141.5 26.7 21.5 36.8 48 49 A D + 0 0 0 107,-0.9 109,-0.2 106,-0.8 -1,-0.1 -0.566 68.7 136.9 -79.9 94.9 29.8 23.3 38.1 49 50 A T + 0 0 44 -2,-1.3 -1,-0.2 107,-0.1 6,-0.1 0.016 67.2 65.8-116.5 20.5 32.8 21.6 36.4 50 51 A F S S+ 0 0 30 5,-0.1 -23,-0.1 4,-0.0 -2,-0.1 0.795 83.2 58.1-113.3 -43.2 34.4 25.0 35.8 51 52 A T S S+ 0 0 15 1,-0.3 -2,-0.1 4,-0.1 115,-0.1 0.781 118.6 33.6 -64.7 -25.3 35.4 26.9 38.9 52 53 A N > - 0 0 49 3,-0.2 3,-2.7 1,-0.1 -1,-0.3 -0.882 67.5-162.4-135.4 102.5 37.6 24.0 40.0 53 54 A P G > S+ 0 0 88 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.710 93.4 60.2 -53.8 -23.9 39.4 22.0 37.2 54 55 A E G 3 S+ 0 0 181 1,-0.2 3,-0.2 2,-0.1 -4,-0.0 0.469 98.7 59.2 -85.3 -2.2 40.0 19.2 39.7 55 56 A E G < + 0 0 71 -3,-2.7 -1,-0.2 1,-0.1 102,-0.2 -0.373 66.8 114.0-120.7 51.7 36.3 18.8 40.2 56 57 A G < + 0 0 43 -3,-0.5 2,-0.7 100,-0.1 -1,-0.1 0.493 51.4 91.4 -98.4 -6.1 35.2 18.0 36.6 57 58 A D + 0 0 101 -3,-0.2 100,-0.2 1,-0.1 -1,-0.0 -0.823 43.1 174.3 -95.6 116.7 34.1 14.5 37.3 58 59 A L + 0 0 32 -2,-0.7 15,-0.3 16,-0.1 -1,-0.1 0.659 47.4 108.9 -91.6 -19.8 30.4 14.2 38.2 59 60 A N S S- 0 0 94 15,-0.1 98,-0.1 1,-0.1 -2,-0.1 -0.330 77.5-111.4 -60.7 135.8 30.4 10.4 38.3 60 61 A P - 0 0 60 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.497 28.4-122.7 -72.8 132.5 30.0 9.0 41.8 61 62 A P - 0 0 52 0, 0.0 4,-0.1 0, 0.0 5,-0.1 -0.031 57.4 -53.7 -62.0 176.7 33.0 7.1 43.2 62 63 A P > - 0 0 83 0, 0.0 3,-2.9 0, 0.0 4,-0.1 -0.230 53.0-116.1 -56.2 144.5 32.6 3.5 44.3 63 64 A E G > S+ 0 0 181 1,-0.3 3,-1.0 2,-0.2 0, 0.0 0.792 117.1 58.5 -50.2 -32.2 29.7 3.0 46.8 64 65 A A G 3 S+ 0 0 106 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.321 105.2 52.1 -82.4 10.3 32.3 1.9 49.4 65 66 A K G < S+ 0 0 147 -3,-2.9 2,-0.3 -4,-0.1 -1,-0.2 0.164 81.7 109.0-131.8 17.4 34.0 5.3 49.1 66 67 A Q < - 0 0 72 -3,-1.0 4,-0.0 1,-0.1 -3,-0.0 -0.739 58.4-134.9 -96.7 147.0 31.2 7.7 49.6 67 68 A V - 0 0 91 -2,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.203 27.0 -90.7 -84.0-156.0 30.9 9.9 52.7 68 69 A P S S+ 0 0 55 0, 0.0 2,-1.5 0, 0.0 354,-0.1 0.948 106.0 34.2 -85.1 -85.3 27.8 10.7 55.0 69 70 A V S S+ 0 0 21 352,-0.0 2,-0.3 2,-0.0 357,-0.1 -0.626 94.7 102.4 -80.0 89.8 25.9 13.8 54.0 70 71 A S - 0 0 0 -2,-1.5 2,-0.3 -3,-0.2 302,-0.1 -0.974 47.9-157.8-163.6 155.5 26.2 13.7 50.2 71 72 A Y - 0 0 47 -2,-0.3 88,-2.3 2,-0.0 89,-0.4 -0.971 9.6-163.1-146.2 126.4 24.2 12.8 47.1 72 73 A Y B +H 158 0B 56 -2,-0.3 2,-0.1 86,-0.2 86,-0.1 -0.887 23.2 150.6-115.8 142.6 25.4 11.9 43.7 73 74 A D > - 0 0 48 84,-0.5 3,-1.5 -2,-0.4 -14,-0.1 -0.574 20.8-167.0-166.3 92.3 23.6 11.8 40.3 74 75 A S T 3 S+ 0 0 41 1,-0.3 -15,-0.1 -2,-0.1 -16,-0.1 0.668 87.4 58.6 -60.6 -17.0 25.8 12.5 37.3 75 76 A T T > S+ 0 0 82 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.644 75.7 115.2 -88.8 -16.5 22.8 12.9 35.1 76 77 A Y T < S+ 0 0 4 -3,-1.5 -29,-0.1 1,-0.2 -3,-0.1 -0.312 85.2 8.2 -59.3 132.8 21.1 15.7 37.0 77 78 A L T 3 S+ 0 0 3 -31,-0.1 -30,-0.4 1,-0.1 -1,-0.2 0.852 93.2 116.4 65.5 40.2 20.9 19.0 35.0 78 79 A S < + 0 0 71 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.530 58.7 70.3-110.7 -11.8 22.1 17.5 31.7 79 80 A T S > S- 0 0 68 -4,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.728 82.7-119.6-108.3 158.7 18.9 18.0 29.7 80 81 A D H > S+ 0 0 75 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.867 113.4 53.4 -61.3 -38.9 17.3 21.2 28.3 81 82 A N H > S+ 0 0 123 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.919 109.2 48.8 -64.4 -42.0 14.1 20.7 30.2 82 83 A E H > S+ 0 0 49 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.900 112.2 48.5 -62.6 -41.5 16.0 20.4 33.5 83 84 A K H X S+ 0 0 21 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.868 110.3 51.4 -67.1 -36.4 18.0 23.5 32.7 84 85 A D H X S+ 0 0 36 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.917 113.1 45.3 -65.3 -42.6 14.8 25.4 31.8 85 86 A N H X S+ 0 0 33 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.849 111.2 53.6 -69.9 -34.1 13.3 24.3 35.2 86 87 A Y H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.946 109.6 47.6 -64.2 -48.9 16.5 25.2 37.0 87 88 A L H X S+ 0 0 1 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.926 114.5 46.0 -58.5 -46.9 16.5 28.7 35.5 88 89 A K H X S+ 0 0 54 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.851 113.4 50.0 -65.8 -36.1 12.8 29.2 36.4 89 90 A G H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.914 111.5 46.2 -69.8 -44.5 13.3 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 0.917 113.1 51.9 -64.4 -40.8 16.3 30.0 40.7 91 92 A T H X S+ 0 0 9 -4,-2.3 4,-2.1 -5,-0.3 -2,-0.2 0.933 107.8 50.7 -60.2 -47.0 14.4 33.0 39.3 92 93 A K H X S+ 0 0 25 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.884 109.1 52.2 -60.5 -38.5 11.3 32.3 41.5 93 94 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.891 106.7 51.9 -67.2 -37.4 13.6 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 0.909 111.5 48.4 -64.1 -38.7 15.2 35.5 43.8 95 96 A E H X S+ 0 0 21 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.900 109.9 51.1 -67.0 -39.9 11.6 36.9 43.6 96 97 A R H < S+ 0 0 4 -4,-2.4 4,-0.3 2,-0.2 -2,-0.2 0.928 114.5 44.2 -62.4 -43.3 10.6 35.3 46.8 97 98 A I H >< S+ 0 0 0 -4,-2.5 3,-1.6 1,-0.2 6,-0.4 0.936 113.1 50.2 -65.7 -47.5 13.6 36.8 48.5 98 99 A Y H 3< S+ 0 0 77 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.745 97.4 70.1 -64.0 -24.5 13.2 40.2 46.9 99 100 A S T 3< S+ 0 0 64 -4,-1.7 2,-0.3 -5,-0.2 -1,-0.3 0.598 90.8 73.0 -70.2 -11.6 9.5 40.2 48.0 100 101 A T S <> S- 0 0 16 -3,-1.6 4,-2.5 -4,-0.3 5,-0.2 -0.761 86.8-126.2-102.7 150.6 10.6 40.7 51.6 101 102 A D H > S+ 0 0 98 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.916 112.5 50.0 -61.5 -39.4 12.1 43.9 53.0 102 103 A L H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.903 111.1 48.0 -65.2 -42.8 15.1 42.0 54.3 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-3.0 2,-0.2 5,-0.2 0.881 110.2 52.0 -65.2 -38.3 15.7 40.3 50.9 104 105 A R H X S+ 0 0 99 -4,-2.5 4,-1.9 -7,-0.3 -1,-0.2 0.908 111.5 48.1 -63.9 -39.9 15.4 43.6 49.1 105 106 A M H X S+ 0 0 53 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.945 113.7 46.3 -65.6 -47.0 18.0 45.1 51.4 106 107 A L H X S+ 0 0 1 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.926 113.5 47.6 -62.0 -46.9 20.3 42.1 51.0 107 108 A L H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.851 110.6 52.5 -65.4 -33.2 20.0 42.0 47.2 108 109 A T H X S+ 0 0 45 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.926 109.7 49.4 -67.2 -42.8 20.5 45.8 47.0 109 110 A S H X S+ 0 0 16 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.897 110.6 50.7 -62.5 -39.4 23.7 45.4 49.1 110 111 A I H >< S+ 0 0 0 -4,-2.2 3,-0.5 2,-0.2 -2,-0.2 0.937 109.9 48.4 -65.6 -45.3 24.9 42.6 46.8 111 112 A V H 3< S+ 0 0 24 -4,-2.3 3,-0.2 1,-0.2 -1,-0.2 0.872 113.9 47.0 -63.2 -36.4 24.3 44.7 43.6 112 113 A R H 3< S+ 0 0 128 -4,-2.1 2,-1.4 1,-0.2 -1,-0.2 0.665 91.2 89.5 -77.6 -15.7 26.2 47.6 45.1 113 114 A G << + 0 0 0 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.1 -0.152 58.9 171.8 -78.8 45.0 29.0 45.3 46.2 114 115 A I - 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