==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-JAN-08 3BWI . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR D.KUMARAN,R.RAWAT,S.SWAMINATHAN . 423 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19094.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 61.9 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 11.8 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 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 24.3 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 2 0 0 0 1 0 0 1 0 0 0 1 0 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 0 180 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -42.4 9.3 46.0 40.3 2 2 A P - 0 0 64 0, 0.0 3,-0.1 0, 0.0 94,-0.1 -0.294 360.0-128.2 -64.1 151.1 10.4 42.3 39.9 3 3 A F S S+ 0 0 6 1,-0.2 2,-0.7 89,-0.1 93,-0.0 0.872 104.4 45.2 -65.9 -37.0 14.1 41.6 40.6 4 4 A V S S- 0 0 3 88,-0.1 -1,-0.2 1,-0.1 35,-0.1 -0.911 72.0-167.4-112.1 106.3 14.3 39.7 37.2 5 5 A N + 0 0 134 -2,-0.7 2,-0.4 33,-0.4 -1,-0.1 0.617 69.6 53.7 -68.3 -15.8 12.5 41.7 34.5 6 6 A K S S- 0 0 99 32,-0.2 2,-1.5 2,-0.0 -1,-0.0 -0.970 73.2-136.6-126.7 140.6 12.4 38.9 32.0 7 7 A Q - 0 0 152 -2,-0.4 82,-0.1 85,-0.0 -2,-0.0 -0.614 36.1-155.6 -91.6 76.6 11.1 35.4 32.2 8 8 A F - 0 0 12 -2,-1.5 2,-0.4 80,-0.1 84,-0.1 -0.089 9.6-155.3 -53.6 147.4 14.0 33.6 30.5 9 9 A N > - 0 0 66 1,-0.1 3,-2.0 79,-0.1 76,-0.1 -0.968 23.7-125.6-121.9 138.7 13.5 30.3 28.8 10 10 A Y T 3 S+ 0 0 15 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.848 109.6 51.6 -56.1 -35.2 16.6 28.1 28.4 11 11 A K T 3 S+ 0 0 155 70,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.419 76.6 127.2 -83.7 1.3 16.1 27.8 24.7 12 12 A D S < S- 0 0 45 -3,-2.0 3,-0.1 1,-0.1 -4,-0.0 -0.342 72.8 -99.5 -57.2 137.5 15.8 31.6 24.1 13 13 A P - 0 0 109 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.294 40.0-103.4 -62.4 141.5 18.3 32.5 21.3 14 14 A V - 0 0 68 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.349 33.6-178.5 -64.8 145.4 21.5 34.1 22.4 15 15 A N - 0 0 57 4,-3.0 5,-0.2 -3,-0.1 -1,-0.1 0.341 41.5-120.1-125.5 -0.4 21.8 37.8 22.0 16 16 A G S S+ 0 0 5 3,-1.8 4,-0.2 123,-0.2 125,-0.1 0.589 99.0 68.7 70.7 8.4 25.4 38.4 23.3 17 17 A V S S- 0 0 85 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.660 120.9 -10.0-119.1 -73.4 24.0 40.7 25.9 18 18 A D S S+ 0 0 27 1,-0.3 19,-2.8 18,-0.1 2,-0.4 0.422 136.4 48.0-112.6 -2.1 22.0 39.0 28.7 19 19 A I E S+A 36 0A 8 17,-0.2 -4,-3.0 2,-0.1 -3,-1.8 -0.938 85.8 127.4-134.7 108.1 21.7 35.6 27.0 20 20 A A E -A 35 0A 1 15,-2.1 15,-3.1 -2,-0.4 2,-0.5 -0.984 62.2 -98.4-159.2 166.6 25.1 34.5 25.8 21 21 A Y E +A 34 0A 102 117,-0.3 117,-2.6 -2,-0.3 2,-0.3 -0.797 51.1 176.5 -90.2 130.6 27.9 31.9 25.7 22 22 A I E -AB 33 137A 0 11,-2.5 11,-2.2 -2,-0.5 2,-0.4 -0.844 27.1-144.4-133.6 169.8 30.6 32.8 28.2 23 23 A K E - B 0 136A 60 113,-1.7 113,-2.7 -2,-0.3 6,-0.0 -0.986 18.9-139.5-132.8 140.7 33.8 31.6 29.6 24 24 A I - 0 0 7 -2,-0.4 2,-2.4 111,-0.2 4,-0.3 -0.759 27.0-108.3-102.7 151.5 34.9 32.0 33.3 25 25 A P + 0 0 26 0, 0.0 4,-0.1 0, 0.0 110,-0.0 -0.351 61.2 144.8 -74.9 61.6 38.5 32.9 34.4 26 26 A N S S- 0 0 21 -2,-2.4 3,-0.1 2,-0.2 106,-0.0 0.288 70.1-114.5 -82.5 10.4 39.2 29.5 35.8 27 27 A A S S+ 0 0 109 1,-0.3 2,-0.2 -3,-0.1 -1,-0.1 0.707 90.8 75.8 63.2 19.9 42.8 29.8 34.7 28 28 A G S S- 0 0 37 -4,-0.3 2,-0.3 23,-0.1 -1,-0.3 -0.794 88.1 -82.1-144.1-174.1 42.2 27.0 32.3 29 29 A Q + 0 0 178 -2,-0.2 2,-0.3 -3,-0.1 -6,-0.0 -0.703 46.1 158.1 -99.3 151.1 40.5 26.1 29.1 30 30 A M - 0 0 20 -2,-0.3 3,-0.1 3,-0.0 21,-0.0 -0.967 43.1-105.1-165.0 152.6 36.8 25.3 28.6 31 31 A Q - 0 0 160 -2,-0.3 -9,-0.1 1,-0.1 -2,-0.0 -0.617 55.4 -94.6 -79.7 143.4 34.1 25.3 26.0 32 32 A P - 0 0 38 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.259 40.3-148.8 -61.0 147.4 31.7 28.2 26.3 33 33 A V E -A 22 0A 13 -11,-2.2 -11,-2.5 -3,-0.1 2,-0.3 -0.888 21.2-105.2-117.8 148.8 28.5 27.7 28.3 34 34 A K E +A 21 0A 17 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.575 46.4 179.2 -74.2 129.2 25.1 29.3 27.9 35 35 A A E -A 20 0A 0 -15,-3.1 -15,-2.1 -2,-0.3 2,-0.4 -0.912 20.3-144.7-132.0 158.8 24.5 31.9 30.6 36 36 A F E -AC 19 44A 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.9 -0.987 8.5-145.8-129.2 127.3 21.7 34.3 31.6 37 37 A K E + C 0 43A 52 -19,-2.8 6,-0.2 -2,-0.4 3,-0.1 -0.807 22.1 175.6 -91.3 105.5 22.1 37.8 33.1 38 38 A I E - 0 0 8 4,-1.2 -33,-0.4 -2,-0.9 2,-0.3 0.619 63.8 -2.4 -88.6 -13.1 19.1 38.0 35.4 39 39 A H E > S- C 0 42A 55 3,-1.2 3,-2.5 -35,-0.1 -1,-0.2 -0.961 100.4 -58.2-167.2 162.0 19.9 41.4 37.0 40 40 A N T 3 S+ 0 0 94 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.276 124.7 0.1 -51.5 127.5 22.6 44.0 36.9 41 41 A K T 3 S+ 0 0 32 107,-0.2 109,-2.2 1,-0.1 110,-2.1 0.458 112.3 103.4 71.8 4.2 25.9 42.3 37.9 42 42 A I E < +Cd 39 151A 0 -3,-2.5 -3,-1.2 108,-0.2 -4,-1.2 -0.959 43.8 179.5-127.7 122.9 24.3 38.9 38.4 43 43 A W E -Cd 37 152A 0 108,-2.7 110,-2.2 -2,-0.5 2,-0.4 -0.841 14.8-151.1-118.3 155.3 24.5 35.8 36.1 44 44 A V E -Cd 36 153A 0 -8,-2.7 -8,-2.4 -2,-0.3 110,-0.2 -0.992 4.6-165.9-125.8 128.3 23.1 32.3 36.2 45 45 A I E - d 0 154A 1 108,-3.0 2,-2.8 -2,-0.4 110,-0.9 -0.919 11.6-152.6-116.8 103.5 24.8 29.4 34.5 46 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.288 61.1 103.5 -72.7 58.7 22.5 26.3 34.3 47 47 A E E S- 0 0 34 -2,-2.8 108,-2.1 -14,-0.1 2,-0.2 -0.971 81.4-100.8-138.9 153.2 25.3 23.8 34.3 48 48 A R E - d 0 155A 10 30,-0.4 2,-1.4 -2,-0.3 109,-0.2 -0.519 52.2-106.4 -67.6 141.5 26.9 21.5 36.8 49 49 A D + 0 0 0 107,-0.8 109,-0.2 106,-0.8 4,-0.1 -0.583 67.7 138.3 -80.7 93.8 30.0 23.2 38.1 50 50 A T + 0 0 43 -2,-1.4 -1,-0.2 107,-0.1 6,-0.1 0.076 66.8 64.8-113.9 17.5 32.9 21.4 36.5 51 51 A F S S+ 0 0 36 -3,-0.0 -2,-0.1 5,-0.0 -23,-0.1 0.822 83.5 58.1-111.0 -44.5 34.7 24.8 35.8 52 52 A T S S+ 0 0 14 1,-0.2 -2,-0.1 4,-0.1 115,-0.0 0.781 115.0 38.2 -63.6 -26.4 35.7 26.7 39.0 53 53 A N > - 0 0 43 3,-0.2 3,-2.1 1,-0.1 -1,-0.2 -0.941 67.1-161.0-129.4 110.4 37.8 23.8 40.2 54 54 A P T 3 S+ 0 0 113 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.782 93.6 59.5 -58.3 -28.4 39.8 21.8 37.6 55 55 A E T 3 S+ 0 0 177 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.341 100.6 58.5 -83.7 7.0 40.2 19.0 40.1 56 56 A E < + 0 0 75 -3,-2.1 -1,-0.2 -6,-0.1 -3,-0.2 -0.383 64.9 113.0-132.8 56.6 36.4 18.6 40.3 57 57 A G + 0 0 41 -3,-0.5 2,-0.6 100,-0.1 -1,-0.1 0.500 53.4 88.6-103.9 -7.8 35.3 17.9 36.7 58 58 A D - 0 0 104 1,-0.1 100,-0.2 -3,-0.1 -1,-0.0 -0.839 46.1-180.0 -97.5 118.2 34.1 14.4 37.1 59 59 A L + 0 0 30 -2,-0.6 15,-0.3 16,-0.1 -1,-0.1 0.601 48.0 112.9 -89.2 -13.8 30.4 14.1 38.1 60 60 A N S S- 0 0 97 15,-0.1 -2,-0.1 1,-0.1 98,-0.1 -0.358 75.1-113.0 -61.8 136.0 30.5 10.3 38.2 61 61 A P - 0 0 57 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.504 27.2-121.9 -73.6 134.3 30.0 8.9 41.7 62 62 A P - 0 0 46 0, 0.0 5,-0.1 0, 0.0 4,-0.1 -0.072 55.9 -57.3 -63.7 176.6 33.0 7.1 43.3 63 63 A P >> - 0 0 83 0, 0.0 3,-2.8 0, 0.0 4,-0.7 -0.201 52.2-111.5 -57.4 150.5 32.5 3.5 44.5 64 64 A E T 34 S+ 0 0 178 1,-0.3 3,-0.4 2,-0.2 0, 0.0 0.771 119.7 54.4 -52.8 -29.0 29.7 2.9 47.0 65 65 A A T 34 S+ 0 0 105 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.361 107.3 51.0 -88.5 5.9 32.3 2.1 49.6 66 66 A K T <4 S+ 0 0 154 -3,-2.8 -2,-0.2 2,-0.1 -1,-0.2 0.430 86.0 100.7-119.5 -6.0 34.2 5.4 49.0 67 67 A Q < - 0 0 66 -4,-0.7 4,-0.1 -3,-0.4 3,-0.0 -0.544 67.2-126.5 -82.1 150.1 31.2 7.8 49.4 68 68 A V - 0 0 76 -2,-0.2 3,-0.2 2,-0.1 -1,-0.1 -0.095 23.9 -96.1 -87.5-174.5 30.7 9.8 52.6 69 69 A P S S+ 0 0 56 0, 0.0 2,-1.3 0, 0.0 354,-0.1 0.995 110.6 37.0 -63.9 -80.5 27.7 10.1 55.0 70 70 A V S S+ 0 0 24 352,-0.0 2,-0.3 349,-0.0 -2,-0.1 -0.650 94.4 103.9 -81.9 93.7 26.0 13.4 53.9 71 71 A S - 0 0 0 -2,-1.3 2,-0.3 -3,-0.2 302,-0.1 -0.971 46.2-159.3-164.8 157.0 26.4 13.4 50.2 72 72 A Y - 0 0 45 -2,-0.3 88,-2.3 2,-0.0 89,-0.5 -0.936 9.1-166.6-150.6 124.5 24.3 12.7 47.1 73 73 A Y B +H 159 0B 50 -2,-0.3 86,-0.1 86,-0.2 2,-0.1 -0.884 21.6 152.5-117.3 143.6 25.4 11.9 43.6 74 74 A D > - 0 0 47 84,-0.5 3,-1.7 -2,-0.4 -14,-0.1 -0.564 20.2-166.5-165.9 90.9 23.6 11.8 40.2 75 75 A S T 3 S+ 0 0 43 1,-0.3 -15,-0.1 -2,-0.1 -16,-0.1 0.688 87.4 57.0 -57.2 -20.4 25.9 12.4 37.2 76 76 A T T > S+ 0 0 80 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.597 75.9 116.9 -90.2 -12.0 22.9 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 -0.345 84.6 8.7 -61.8 133.5 21.3 15.8 36.9 78 78 A L T 3 S+ 0 0 3 -31,-0.1 -30,-0.4 1,-0.1 -1,-0.2 0.866 93.7 116.8 65.2 41.5 21.1 19.1 35.0 79 79 A S < + 0 0 70 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.541 58.4 69.0-111.3 -13.1 22.3 17.5 31.7 80 80 A T S > S- 0 0 64 -4,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.740 82.4-120.1-109.5 157.7 19.1 18.1 29.6 81 81 A D H > S+ 0 0 81 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.867 114.1 54.9 -60.6 -37.6 17.6 21.3 28.2 82 82 A N H > S+ 0 0 123 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.917 109.5 47.5 -63.3 -41.1 14.4 20.7 30.1 83 83 A E H > S+ 0 0 49 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.907 111.5 49.6 -65.4 -43.4 16.3 20.5 33.3 84 84 A K H X S+ 0 0 22 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.859 110.0 51.7 -64.9 -34.6 18.3 23.6 32.6 85 85 A D H X S+ 0 0 30 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.936 112.4 45.2 -66.6 -44.9 15.1 25.5 31.8 86 86 A N H X S+ 0 0 37 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.855 111.8 53.4 -66.8 -34.5 13.6 24.4 35.1 87 87 A Y H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.934 109.6 48.0 -63.8 -47.4 16.8 25.2 36.9 88 88 A L H X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.931 114.8 44.8 -59.6 -48.1 16.8 28.7 35.4 89 89 A K H X S+ 0 0 69 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.858 113.2 51.2 -66.7 -35.9 13.1 29.3 36.4 90 90 A G H X S+ 0 0 0 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.924 111.7 46.1 -67.9 -44.3 13.6 27.8 39.8 91 91 A V H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.911 112.8 49.5 -65.6 -42.4 16.6 30.0 40.6 92 92 A T H X S+ 0 0 12 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.897 108.8 54.2 -64.4 -36.8 14.9 33.2 39.3 93 93 A K H X S+ 0 0 24 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.889 107.2 49.8 -63.4 -41.3 11.8 32.4 41.4 94 94 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.851 108.0 53.7 -68.2 -32.7 13.9 32.1 44.6 95 95 A F H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.906 109.5 48.8 -66.4 -38.7 15.5 35.5 43.8 96 96 A E H X S+ 0 0 21 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.910 110.5 50.1 -66.1 -40.9 12.0 37.0 43.5 97 97 A R H < S+ 0 0 5 -4,-2.3 4,-0.3 2,-0.2 -2,-0.2 0.924 114.4 44.9 -63.1 -43.9 10.9 35.4 46.8 98 98 A I H >< S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.2 6,-0.4 0.939 112.9 50.4 -64.3 -46.9 14.0 36.8 48.5 99 99 A Y H 3< S+ 0 0 53 -4,-2.9 6,-0.2 1,-0.3 -1,-0.2 0.778 97.9 69.3 -63.1 -27.4 13.6 40.2 46.8 100 100 A S T 3< S+ 0 0 64 -4,-1.8 2,-0.3 -5,-0.2 -1,-0.3 0.609 90.6 72.1 -68.7 -13.3 9.9 40.4 48.0 101 101 A T S <> S- 0 0 16 -3,-1.5 4,-2.5 -4,-0.3 5,-0.2 -0.769 87.3-125.9-101.4 150.9 11.0 40.8 51.6 102 102 A D H > S+ 0 0 99 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.903 112.5 51.4 -61.4 -38.3 12.6 44.0 52.9 103 103 A L H > S+ 0 0 4 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.918 110.9 47.2 -64.4 -43.7 15.5 42.0 54.2 104 104 A G H > S+ 0 0 0 -6,-0.4 4,-3.0 2,-0.2 5,-0.3 0.899 110.9 51.4 -64.8 -39.8 16.1 40.3 50.9 105 105 A R H X S+ 0 0 93 -4,-2.5 4,-1.9 -7,-0.3 -1,-0.2 0.894 111.7 48.5 -63.5 -38.3 15.8 43.6 49.0 106 106 A M H X S+ 0 0 55 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.948 113.7 45.7 -66.8 -47.9 18.4 45.1 51.4 107 107 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.923 114.2 47.1 -61.1 -46.9 20.8 42.1 50.9 108 108 A L H X S+ 0 0 0 -4,-3.0 4,-2.1 2,-0.2 -1,-0.2 0.858 111.4 52.0 -65.3 -34.6 20.4 42.0 47.1 109 109 A T H X S+ 0 0 42 -4,-1.9 4,-2.0 -5,-0.3 -1,-0.2 0.933 109.7 49.5 -66.3 -44.4 20.9 45.8 46.9 110 110 A S H X S+ 0 0 15 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.878 110.2 51.9 -60.7 -37.6 24.1 45.4 49.0 111 111 A I H < S+ 0 0 0 -4,-2.1 3,-0.2 2,-0.2 -1,-0.2 0.914 108.5 48.9 -67.3 -41.5 25.3 42.7 46.7 112 112 A V H < S+ 0 0 24 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.858 113.5 47.5 -67.2 -34.0 24.8 44.7 43.6 113 113 A R H < S+ 0 0 142 -4,-2.0 2,-1.8 1,-0.2 -1,-0.2 0.704 90.3 88.1 -78.5 -19.8 26.7 47.6 45.1 114 114 A G < + 0 0 0 -4,-1.2 -1,-0.2 -3,-0.2 68,-0.1 -0.196 59.7 172.5 -77.4 48.3 29.5 45.4 46.3 115 115 A I - 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