==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-FEB-11 3QW5 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR D.KUMARAN,S.SWAMINATHAN . 427 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18675.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 3.5 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 . 35 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 9.4 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 1 1 0 1 1 0 0 1 2 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 176 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -40.0 9.3 46.0 40.1 2 2 A P - 0 0 60 0, 0.0 3,-0.2 0, 0.0 94,-0.1 -0.305 360.0-130.4 -65.3 152.0 10.3 42.3 39.7 3 3 A F S S+ 0 0 6 1,-0.3 2,-0.7 89,-0.1 93,-0.0 0.892 103.5 45.0 -67.5 -39.9 14.0 41.5 40.2 4 4 A V S S- 0 0 0 88,-0.1 -1,-0.3 1,-0.1 35,-0.1 -0.892 71.7-169.9-108.5 100.6 14.2 39.6 36.9 5 5 A N + 0 0 129 -2,-0.7 2,-0.3 33,-0.3 -1,-0.1 0.424 67.0 64.8 -70.4 -0.6 12.4 41.8 34.3 6 6 A K S S- 0 0 95 32,-0.2 2,-0.9 2,-0.0 -3,-0.0 -0.956 72.3-139.8-127.4 147.0 12.4 38.9 31.7 7 7 A Q - 0 0 143 -2,-0.3 82,-0.1 2,-0.0 -2,-0.1 -0.529 36.4-162.5-102.0 65.5 10.8 35.5 31.6 8 8 A F - 0 0 12 -2,-0.9 2,-0.4 80,-0.1 84,-0.1 -0.061 11.7-159.7 -50.2 142.7 13.8 33.7 30.1 9 9 A N > - 0 0 66 1,-0.1 3,-2.3 79,-0.1 76,-0.1 -0.973 25.7-125.4-122.5 137.0 13.4 30.2 28.5 10 10 A Y T 3 S+ 0 0 14 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.851 110.1 53.2 -53.1 -36.6 16.5 28.2 28.2 11 11 A K T 3 S+ 0 0 158 70,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.416 76.5 126.2 -81.6 1.6 16.0 27.8 24.5 12 12 A D S < S- 0 0 45 -3,-2.3 3,-0.1 1,-0.1 -4,-0.0 -0.362 73.3-100.0 -58.5 136.9 15.7 31.5 23.8 13 13 A P - 0 0 109 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.293 39.6-103.3 -62.3 142.7 18.2 32.4 21.1 14 14 A V - 0 0 69 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.321 34.0-178.6 -64.0 146.7 21.5 34.0 22.2 15 15 A N - 0 0 58 4,-3.1 5,-0.2 -3,-0.1 -1,-0.1 0.353 41.4-120.1-126.6 -1.1 21.7 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 0.564 98.5 69.1 72.8 6.8 25.2 38.4 23.0 17 17 A V S S- 0 0 85 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.673 121.7 -10.7-117.5 -72.2 23.9 40.7 25.7 18 18 A D S S+ 0 0 26 1,-0.3 19,-2.9 18,-0.1 2,-0.4 0.431 136.0 49.9-112.8 -2.6 21.9 39.0 28.4 19 19 A I E S+A 36 0A 8 17,-0.2 -4,-3.1 2,-0.1 -3,-2.0 -0.952 85.2 128.3-132.6 108.8 21.6 35.5 26.7 20 20 A A E -A 35 0A 1 15,-2.2 15,-3.2 -2,-0.4 2,-0.5 -0.994 62.1-100.0-160.1 164.3 25.0 34.4 25.5 21 21 A Y E +A 34 0A 106 -2,-0.3 117,-2.6 117,-0.3 2,-0.3 -0.775 51.5 177.0 -88.4 130.3 27.7 31.8 25.4 22 22 A I E -AB 33 137A 0 11,-2.6 11,-2.5 -2,-0.5 2,-0.3 -0.870 27.1-145.9-134.6 167.4 30.4 32.7 27.9 23 23 A K E - B 0 136A 50 113,-1.8 113,-2.8 -2,-0.3 6,-0.0 -0.971 19.9-138.0-130.5 144.8 33.7 31.5 29.4 24 24 A I - 0 0 8 -2,-0.3 2,-2.1 111,-0.2 111,-0.2 -0.760 23.8-110.4-106.1 154.0 34.8 32.0 33.0 25 25 A P + 0 0 23 0, 0.0 4,-0.1 0, 0.0 109,-0.0 -0.440 63.8 138.0 -79.3 67.3 38.3 33.0 34.3 26 26 A N - 0 0 15 -2,-2.1 3,-0.1 2,-0.3 106,-0.0 0.316 69.3-120.9 -94.6 7.2 39.1 29.7 35.9 27 27 A A S S+ 0 0 113 1,-0.3 2,-0.1 -3,-0.1 25,-0.1 0.192 92.9 84.1 72.9 -20.4 42.7 29.6 34.6 28 28 A G S S- 0 0 26 23,-0.2 -2,-0.3 -4,-0.1 2,-0.3 -0.347 84.8-106.8 -98.4-175.0 41.7 26.4 32.9 29 29 A Q + 0 0 169 -3,-0.1 2,-0.3 -2,-0.1 -1,-0.0 -0.836 36.8 165.3-118.5 158.4 40.0 26.1 29.5 30 30 A M - 0 0 19 -2,-0.3 3,-0.1 -6,-0.0 21,-0.0 -0.976 40.4 -97.4-159.6 166.9 36.5 25.2 28.5 31 31 A Q - 0 0 164 -2,-0.3 -9,-0.1 1,-0.1 0, 0.0 -0.659 62.1 -88.8 -86.3 149.2 33.9 25.2 25.7 32 32 A P - 0 0 37 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.275 43.4-149.1 -59.8 147.0 31.6 28.2 26.0 33 33 A V E -A 22 0A 11 -11,-2.5 -11,-2.6 -3,-0.1 2,-0.4 -0.925 20.6-107.6-119.5 144.9 28.5 27.7 28.1 34 34 A K E +A 21 0A 17 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.561 45.9 178.2 -73.7 126.0 25.1 29.3 27.7 35 35 A A E -A 20 0A 0 -15,-3.2 -15,-2.2 -2,-0.4 2,-0.4 -0.893 20.6-145.1-128.8 160.1 24.4 31.8 30.4 36 36 A F E -AC 19 44A 0 8,-2.5 8,-2.6 -2,-0.3 2,-0.9 -0.988 8.8-145.0-129.8 128.0 21.7 34.3 31.3 37 37 A K E + C 0 43A 51 -19,-2.9 6,-0.2 -2,-0.4 3,-0.1 -0.811 22.6 175.6 -91.7 106.4 22.1 37.7 32.8 38 38 A I E - 0 0 7 4,-1.4 -33,-0.3 -2,-0.9 2,-0.3 0.633 63.6 -1.8 -88.5 -14.0 19.0 38.0 35.1 39 39 A H E > S- C 0 42A 57 3,-1.3 3,-2.7 -35,-0.1 -1,-0.2 -0.964 100.5 -59.0-166.3 161.1 19.8 41.4 36.7 40 40 A N T 3 S+ 0 0 91 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.278 125.4 0.1 -50.5 128.2 22.5 44.0 36.6 41 41 A K T 3 S+ 0 0 31 107,-0.2 110,-2.2 1,-0.1 109,-2.0 0.422 112.8 104.8 70.7 1.4 25.7 42.3 37.7 42 42 A I E < +Cd 39 151A 0 -3,-2.7 -4,-1.4 108,-0.2 -3,-1.3 -0.945 43.0 177.1-124.7 121.7 24.0 38.8 38.2 43 43 A W E -Cd 37 152A 0 108,-2.7 110,-2.3 -2,-0.5 2,-0.4 -0.831 16.1-151.2-118.5 156.1 24.3 35.8 35.8 44 44 A V E -Cd 36 153A 0 -8,-2.6 -8,-2.5 -2,-0.3 110,-0.2 -0.995 4.0-166.8-127.0 128.4 22.9 32.3 35.9 45 45 A I E - d 0 154A 1 108,-3.1 2,-2.5 -2,-0.4 110,-0.9 -0.929 11.5-153.8-116.6 103.0 24.7 29.3 34.3 46 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.329 60.7 102.9 -75.2 60.3 22.4 26.3 34.1 47 47 A E E S- 0 0 34 -2,-2.5 108,-2.2 -14,-0.1 2,-0.2 -0.968 82.0 -99.7-139.1 153.4 25.2 23.8 34.0 48 48 A R E - d 0 155A 9 30,-0.4 2,-1.3 -2,-0.3 109,-0.2 -0.525 51.9-105.9 -68.8 141.3 26.8 21.5 36.6 49 49 A D + 0 0 0 107,-1.0 109,-0.2 106,-0.8 -1,-0.1 -0.572 67.4 138.6 -80.1 95.3 29.9 23.3 37.8 50 50 A T + 0 0 45 -2,-1.3 -1,-0.2 107,-0.1 -2,-0.1 0.010 66.7 65.0-115.9 21.2 32.9 21.5 36.2 51 51 A F S S+ 0 0 30 5,-0.1 -23,-0.2 -21,-0.0 -2,-0.1 0.804 83.3 57.9-114.4 -45.5 34.6 24.8 35.6 52 52 A T S S+ 0 0 14 1,-0.2 -2,-0.1 4,-0.1 5,-0.1 0.765 116.3 38.1 -63.4 -24.0 35.6 26.7 38.7 53 53 A N > - 0 0 43 3,-0.2 3,-1.6 1,-0.1 -1,-0.2 -0.902 68.5-160.5-133.0 104.9 37.7 23.8 39.9 54 54 A P T 3 S+ 0 0 95 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.738 94.3 54.1 -52.1 -28.6 39.7 21.8 37.2 55 55 A E T 3 S+ 0 0 178 1,-0.2 2,-0.5 2,-0.1 3,-0.3 0.720 101.0 60.4 -81.7 -22.2 40.0 18.9 39.6 56 56 A E < + 0 0 78 -3,-1.6 -1,-0.2 1,-0.2 102,-0.2 -0.386 67.5 113.1-102.6 55.1 36.2 18.6 40.2 57 57 A G + 0 0 41 -2,-0.5 2,-0.6 -3,-0.4 -1,-0.2 0.341 51.4 90.8-105.4 5.5 35.2 18.0 36.6 58 58 A D + 0 0 94 -3,-0.3 100,-0.2 1,-0.1 -1,-0.0 -0.899 43.5 177.2-108.2 112.6 33.9 14.5 37.1 59 59 A L + 0 0 30 -2,-0.6 15,-0.3 16,-0.1 -1,-0.1 0.669 47.6 113.2 -84.2 -19.4 30.2 14.1 38.0 60 60 A N S S- 0 0 97 15,-0.1 -2,-0.1 1,-0.1 98,-0.1 -0.270 76.1-111.9 -56.1 135.7 30.3 10.3 38.0 61 61 A P - 0 0 62 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.548 30.3-122.4 -74.0 129.0 29.8 8.9 41.4 62 62 A P - 0 0 42 0, 0.0 4,-0.1 0, 0.0 5,-0.1 -0.041 55.2 -56.7 -60.1 173.0 32.9 7.1 42.9 63 63 A P > - 0 0 86 0, 0.0 3,-2.9 0, 0.0 4,-0.2 -0.262 53.1-117.1 -55.6 138.8 32.6 3.5 43.9 64 64 A E G > S+ 0 0 168 1,-0.3 3,-1.2 2,-0.2 0, 0.0 0.788 115.2 60.3 -45.8 -35.1 29.7 2.9 46.5 65 65 A A G 3 S+ 0 0 107 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.310 103.2 53.2 -79.5 10.9 32.3 1.8 49.0 66 66 A K G < S+ 0 0 140 -3,-2.9 -1,-0.2 -4,-0.1 2,-0.2 0.233 83.2 108.0-127.7 9.6 34.0 5.2 48.8 67 67 A Q < - 0 0 72 -3,-1.2 4,-0.0 -4,-0.2 -3,-0.0 -0.592 55.4-143.4 -89.8 154.1 31.1 7.5 49.5 68 68 A V - 0 0 93 -2,-0.2 3,-0.2 1,-0.1 -1,-0.1 0.076 27.8 -84.3 -98.1-153.6 30.6 9.5 52.7 69 69 A P S S+ 0 0 51 0, 0.0 2,-1.4 0, 0.0 354,-0.1 0.914 108.0 32.9 -81.3 -91.5 27.6 10.5 54.9 70 70 A V S S+ 0 0 21 349,-0.0 2,-0.3 352,-0.0 349,-0.1 -0.571 93.7 107.6 -74.3 92.3 25.9 13.7 53.7 71 71 A S - 0 0 0 -2,-1.4 2,-0.4 -3,-0.2 88,-0.1 -0.969 44.6-162.8-163.2 151.1 26.3 13.5 50.0 72 72 A Y - 0 0 45 -2,-0.3 88,-2.4 2,-0.0 89,-0.4 -0.961 7.7-166.3-146.2 125.7 24.2 12.8 46.9 73 73 A Y B +H 159 0B 59 -2,-0.4 86,-0.1 86,-0.2 2,-0.1 -0.895 21.3 153.5-117.1 141.7 25.4 11.9 43.4 74 74 A D > - 0 0 46 84,-0.5 3,-1.6 -2,-0.4 -14,-0.1 -0.576 19.5-167.4-162.5 89.3 23.5 11.9 40.0 75 75 A S T 3 S+ 0 0 42 1,-0.3 -15,-0.1 -2,-0.1 -16,-0.1 0.684 87.5 56.6 -55.4 -20.9 25.8 12.4 37.1 76 76 A T T > S+ 0 0 80 -17,-0.1 3,-1.0 3,-0.0 -1,-0.3 0.682 75.9 116.0 -88.0 -18.8 22.8 12.9 34.9 77 77 A Y T < S+ 0 0 5 -3,-1.6 -29,-0.1 1,-0.2 -3,-0.1 -0.247 85.2 8.4 -55.8 132.0 21.2 15.8 36.8 78 78 A L T 3 S+ 0 0 2 -31,-0.1 -30,-0.4 1,-0.1 -1,-0.2 0.855 92.9 116.7 66.4 39.1 21.0 19.0 34.8 79 79 A S < + 0 0 71 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.575 59.1 69.6-109.3 -14.2 22.2 17.5 31.5 80 80 A T S > S- 0 0 66 -4,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.727 82.6-120.7-107.1 156.0 19.1 18.1 29.4 81 81 A D H > S+ 0 0 82 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.852 113.4 56.1 -60.4 -35.3 17.5 21.3 28.0 82 82 A N H > S+ 0 0 126 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.930 109.1 45.8 -63.5 -44.5 14.3 20.7 29.9 83 83 A E H > S+ 0 0 48 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.899 113.0 50.2 -63.8 -42.4 16.2 20.5 33.2 84 84 A K H X S+ 0 0 21 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.871 110.0 50.4 -65.0 -36.8 18.2 23.6 32.4 85 85 A D H X S+ 0 0 31 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.938 114.0 44.8 -65.4 -44.9 15.0 25.4 31.5 86 86 A N H X S+ 0 0 34 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.851 111.6 53.4 -67.4 -33.4 13.5 24.3 34.8 87 87 A Y H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.948 109.3 48.4 -65.5 -48.4 16.7 25.2 36.7 88 88 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.918 114.4 45.5 -58.0 -45.6 16.7 28.7 35.2 89 89 A K H X S+ 0 0 66 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.845 112.0 52.2 -69.0 -33.8 13.1 29.3 36.1 90 90 A G H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.931 111.5 45.3 -68.1 -45.8 13.6 27.8 39.6 91 91 A V H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.912 112.7 52.2 -64.1 -40.7 16.5 30.1 40.4 92 92 A T H X S+ 0 0 17 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.925 108.2 50.6 -61.4 -44.5 14.6 33.1 39.0 93 93 A K H X S+ 0 0 26 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.868 109.1 51.6 -62.6 -36.5 11.6 32.4 41.2 94 94 A L H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.876 107.4 51.8 -69.7 -36.2 13.8 32.2 44.3 95 95 A F H X S+ 0 0 0 -4,-2.1 4,-3.1 1,-0.2 -1,-0.2 0.914 111.4 49.0 -64.5 -39.0 15.4 35.5 43.5 96 96 A E H X S+ 0 0 21 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.890 110.4 49.3 -66.1 -40.9 11.9 37.0 43.2 97 97 A R H < S+ 0 0 4 -4,-2.2 4,-0.3 2,-0.2 -2,-0.2 0.930 115.2 44.7 -63.9 -44.5 10.8 35.4 46.5 98 98 A I H >< S+ 0 0 0 -4,-2.5 3,-1.7 1,-0.2 6,-0.4 0.946 113.6 49.5 -63.6 -48.0 13.9 36.8 48.2 99 99 A Y H 3< S+ 0 0 52 -4,-3.1 6,-0.2 1,-0.3 -1,-0.2 0.757 97.6 70.6 -63.4 -25.2 13.5 40.2 46.5 100 100 A S T 3< S+ 0 0 64 -4,-1.6 2,-0.3 -5,-0.2 -1,-0.3 0.576 90.8 72.2 -69.7 -10.3 9.8 40.3 47.6 101 101 A T S <> S- 0 0 16 -3,-1.7 4,-2.7 -4,-0.3 5,-0.2 -0.783 86.7-126.1-104.7 150.9 10.9 40.8 51.2 102 102 A D H > S+ 0 0 102 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.908 113.3 50.7 -61.3 -38.4 12.4 44.0 52.6 103 103 A L H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.908 111.3 47.6 -64.7 -43.2 15.4 42.1 53.9 104 104 A G H > S+ 0 0 0 -6,-0.4 4,-3.1 2,-0.2 5,-0.3 0.906 110.1 51.7 -64.4 -42.9 15.9 40.4 50.5 105 105 A R H X S+ 0 0 93 -4,-2.7 4,-2.1 -7,-0.3 -2,-0.2 0.923 111.7 48.3 -59.7 -43.1 15.6 43.7 48.7 106 106 A M H X S+ 0 0 55 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.943 113.8 46.0 -62.8 -48.0 18.3 45.1 51.0 107 107 A L H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.927 113.9 47.1 -61.4 -47.2 20.6 42.1 50.6 108 108 A L H X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.860 111.4 52.4 -64.8 -34.7 20.3 42.0 46.8 109 109 A T H X S+ 0 0 44 -4,-2.1 4,-2.1 -5,-0.3 -1,-0.2 0.929 109.2 49.4 -66.7 -43.8 20.8 45.8 46.6 110 110 A S H X S+ 0 0 16 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.888 110.7 51.3 -61.6 -37.4 24.0 45.4 48.7 111 111 A I H < S+ 0 0 0 -4,-2.1 3,-0.3 2,-0.2 -1,-0.2 0.916 109.7 47.9 -67.1 -41.8 25.2 42.6 46.4 112 112 A V H < S+ 0 0 23 -4,-2.2 3,-0.2 1,-0.2 -1,-0.2 0.853 114.2 47.1 -67.6 -34.2 24.6 44.7 43.2 113 113 A R H < S+ 0 0 139 -4,-2.1 2,-1.4 1,-0.2 -1,-0.2 0.649 90.9 89.6 -80.4 -14.6 26.4 47.7 44.7 114 114 A G < + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.3 3,-0.1 -0.179 58.7 173.1 -80.4 47.3 29.3 45.4 45.9 115 115 A I - 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0 0 6 -5,-1.4 2,-0.3 -6,-0.3 10,-0.2 -0.175 26.7-123.0 -74.3 170.5 33.4 56.5 52.4 324 324 A S E -O 332 0F 30 8,-2.9 8,-1.9 0, 0.0 2,-0.4 -0.826 16.0-149.7-114.2 155.1 33.6 60.2 53.1 325 325 A E E -O 331 0F 96 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.992 8.1-146.1-129.6 131.2 35.3 62.9 51.1 326 326 A D - 0 0 74 4,-2.0 6,-0.0 -2,-0.4 0, 0.0 -0.290 41.2 -86.1 -86.5 176.1 36.9 66.1 52.4 327 327 A T S S+ 0 0 155 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.823 127.4 51.1 -49.7 -37.2 37.1 69.5 50.7 328 328 A S S S- 0 0 101 2,-0.1 -1,-0.2 1,-0.0 -3,-0.0 0.964 119.8-101.4 -68.1 -55.0 40.2 68.5 48.8 329 329 A G S S+ 0 0 20 1,-0.2 2,-0.4 0, 0.0 -2,-0.1 0.402 72.5 138.8 139.3 14.0 39.0 65.2 47.4 330 330 A K - 0 0 98 -31,-0.0 -4,-2.0 1,-0.0 2,-0.2 -0.698 43.9-137.3 -88.8 135.8 40.6 62.7 49.8 331 331 A F E +O 325 0F 15 -37,-0.4 2,-0.3 -2,-0.4 -6,-0.2 -0.628 24.0 175.1 -92.2 151.8 38.5 59.7 50.9 332 332 A S E -O 324 0F 60 -8,-1.9 -8,-2.9 -2,-0.2 2,-0.6 -0.975 33.6-109.3-150.0 155.3 38.4 58.4 54.5 333 333 A V - 0 0 15 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.1 -0.802 29.8-137.3 -93.2 123.9 36.5 55.7 56.2 334 334 A D > - 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