==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-OCT-06 2IMA . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT-CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR N.R.SILVAGGI,K.N.ALLEN . 805 11 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34122.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 502 62.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 93 11.6 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 . 11 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.9 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 . 59 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.2 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 0 0 0 2 2 0 0 0 5 1 0 0 2 0 0 2 0 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 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 0 PARALLEL BRIDGES PER LADDER . 7 6 8 3 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 0 ANTIPARALLEL BRIDGES PER LADDER . 5 4 0 0 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 -9 A S 0 0 125 0, 0.0 369,-2.8 0, 0.0 370,-0.4 0.000 360.0 360.0 360.0 -49.4 25.6 -10.0 15.7 2 -8 A S - 0 0 30 367,-0.2 371,-0.1 368,-0.1 94,-0.0 0.750 360.0-144.6 -97.2 -31.0 22.7 -8.4 17.5 3 -7 A G + 0 0 22 2,-0.1 372,-0.5 371,-0.1 365,-0.0 0.767 45.1 147.1 78.5 29.6 22.4 -5.4 15.2 4 -6 A L S S+ 0 0 10 1,-0.2 -1,-0.1 2,-0.1 6,-0.0 0.695 70.9 39.9 -72.0 -21.4 21.3 -2.8 17.8 5 -5 A V + 0 0 27 1,-0.1 -1,-0.2 6,-0.1 -2,-0.1 -0.639 59.1 158.1-131.6 75.6 23.1 0.1 16.1 6 -4 A P S S+ 0 0 69 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.762 75.0 30.3 -68.9 -25.7 22.8 -0.1 12.2 7 -3 A R S S- 0 0 126 3,-0.1 3,-0.1 506,-0.0 2,-0.1 -0.999 114.8 -1.0-137.6 132.2 23.5 3.7 11.8 8 -2 A G S S- 0 0 2 -2,-0.4 3,-0.1 1,-0.2 735,-0.1 -0.388 91.2 -70.4 90.6-166.7 25.7 5.9 13.9 9 -1 A S S S+ 0 0 3 508,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.734 104.8 25.0 -94.2 -33.6 27.6 5.1 17.0 10 0 A H S S- 0 0 6 507,-0.2 -1,-0.2 -3,-0.1 511,-0.1 -0.930 87.1 -86.9-139.6 155.0 25.0 4.5 19.6 11 1 A M - 0 0 6 -2,-0.3 -6,-0.1 1,-0.1 -2,-0.1 -0.330 34.4-146.0 -58.4 148.8 21.3 3.6 20.1 12 2 A Q S S+ 0 0 26 87,-0.0 -1,-0.1 -4,-0.0 3,-0.1 0.640 86.2 19.2-101.7 -20.3 19.1 6.6 19.8 13 3 A F S S+ 0 0 3 1,-0.2 2,-0.3 82,-0.1 86,-0.1 0.722 110.6 68.0-113.0 -52.6 16.3 5.8 22.3 14 4 A V S S- 0 0 1 81,-0.2 32,-0.2 1,-0.1 -1,-0.2 -0.584 73.0-147.1 -76.9 133.0 17.5 3.1 24.6 15 5 A N + 0 0 51 30,-2.6 2,-0.3 -2,-0.3 -1,-0.1 0.719 69.5 17.7 -82.9 -23.6 20.2 4.6 26.8 16 6 A K - 0 0 28 29,-0.2 2,-1.3 12,-0.1 -1,-0.1 -0.979 68.5-119.8-143.6 154.9 22.6 1.5 27.3 17 7 A Q - 0 0 57 -2,-0.3 2,-0.1 -6,-0.0 75,-0.1 -0.751 50.2-164.0 -92.5 86.3 23.2 -1.9 25.8 18 8 A F - 0 0 8 -2,-1.3 2,-0.4 73,-0.1 77,-0.1 -0.368 19.6-156.5 -75.5 150.6 22.4 -3.8 29.0 19 9 A N > - 0 0 46 -2,-0.1 3,-1.7 1,-0.1 69,-0.1 -0.956 27.2-124.9-113.0 144.2 23.2 -7.3 29.8 20 10 A Y T 3 S+ 0 0 19 -2,-0.4 -1,-0.1 1,-0.3 65,-0.1 0.836 110.3 55.9 -53.7 -36.5 21.0 -9.0 32.4 21 11 A K T 3 S+ 0 0 163 2,-0.1 -1,-0.3 63,-0.1 3,-0.1 0.538 75.2 121.3 -76.7 -9.8 24.1 -9.8 34.5 22 12 A D S < S- 0 0 14 -3,-1.7 3,-0.1 1,-0.1 689,-0.0 -0.319 75.0-103.0 -52.1 134.2 25.3 -6.2 34.7 23 13 A P - 0 0 53 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 -0.326 36.6 -98.0 -64.1 147.8 25.4 -5.4 38.5 24 14 A V + 0 0 27 1,-0.1 6,-0.2 -3,-0.1 687,-0.1 -0.336 40.4 175.2 -58.9 141.0 22.7 -3.2 40.0 25 15 A N - 0 0 7 4,-3.2 5,-0.2 116,-0.1 683,-0.2 0.436 42.3-120.3-129.6 -7.5 23.7 0.4 40.4 26 16 A G S S+ 0 0 0 3,-2.3 4,-0.2 115,-0.2 -2,-0.1 0.448 99.8 67.4 81.5 2.4 20.6 2.2 41.7 27 17 A V S S- 0 0 56 2,-0.5 3,-0.1 17,-0.0 -1,-0.1 0.714 123.5 -9.9-119.1 -67.3 20.4 4.5 38.6 28 18 A D S S+ 0 0 13 1,-0.3 16,-3.2 15,-0.1 2,-0.4 0.511 135.2 47.0-121.4 -4.1 19.6 2.5 35.5 29 19 A I E S+A 43 0A 2 14,-0.2 -4,-3.2 -6,-0.1 -3,-2.3 -0.989 77.9 138.5-128.7 121.6 19.9 -1.1 36.8 30 20 A A E -A 42 0A 0 12,-2.3 12,-2.5 -2,-0.4 2,-0.4 -0.994 57.2-107.9-158.1 150.8 18.2 -1.7 40.2 31 21 A Y E -A 41 0A 112 110,-0.4 110,-2.4 -2,-0.3 2,-0.3 -0.699 50.4-171.9 -72.8 134.8 16.1 -4.1 42.2 32 22 A I E -AB 40 140A 0 8,-2.3 8,-2.0 -2,-0.4 2,-0.4 -0.928 22.8-146.5-129.4 158.6 12.7 -2.5 42.4 33 23 A K E - B 0 139A 105 106,-1.8 106,-2.5 -2,-0.3 5,-0.0 -0.994 18.4-137.0-122.3 134.6 9.4 -3.0 44.1 34 24 A I 0 0 14 -2,-0.4 104,-0.2 104,-0.2 101,-0.1 -0.679 360.0 360.0 -84.4 139.9 6.0 -2.1 42.5 35 25 A P 0 0 72 0, 0.0 -1,-0.1 0, 0.0 100,-0.1 -0.146 360.0 360.0 -44.1 360.0 3.3 -0.3 44.6 36 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 37 30 A M 0 0 86 0, 0.0 3,-0.1 0, 0.0 21,-0.0 0.000 360.0 360.0 360.0 130.7 6.7 -8.8 46.5 38 31 A Q - 0 0 162 1,-0.1 -6,-0.1 -5,-0.0 0, 0.0 -0.778 360.0 -88.0 -88.4 146.9 10.4 -9.6 46.6 39 32 A P - 0 0 52 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.132 41.9-148.4 -56.6 153.5 12.4 -7.0 44.6 40 33 A V E -A 32 0A 10 -8,-2.0 -8,-2.3 -10,-0.1 2,-0.3 -0.971 21.1-108.2-126.9 141.5 12.9 -7.7 40.9 41 34 A K E +A 31 0A 20 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.517 45.4 179.2 -72.2 131.2 15.8 -6.7 38.8 42 35 A A E -A 30 0A 0 -12,-2.5 -12,-2.3 -2,-0.3 2,-0.4 -0.928 21.6-142.8-138.1 156.5 14.9 -3.9 36.4 43 36 A F E -AC 29 51A 0 8,-2.4 8,-2.5 -2,-0.3 2,-1.0 -0.974 12.7-139.5-127.8 124.7 16.6 -1.8 33.7 44 37 A K E + C 0 50A 43 -16,-3.2 6,-0.3 -2,-0.4 -29,-0.1 -0.748 24.3 176.2 -86.3 102.3 15.9 1.9 33.0 45 38 A I E - 0 0 0 4,-1.2 -30,-2.6 -2,-1.0 2,-0.3 0.731 65.1 -9.6 -80.6 -20.8 15.9 2.0 29.2 46 39 A H E > S- C 0 49A 40 3,-1.6 3,-2.3 -32,-0.2 -1,-0.2 -0.975 97.5 -59.1-163.2 162.1 15.0 5.7 28.9 47 40 A N T 3 S+ 0 0 83 -2,-0.3 105,-0.1 1,-0.3 -2,-0.0 -0.297 126.8 4.1 -45.5 130.1 13.7 8.6 31.1 48 41 A K T 3 S+ 0 0 32 103,-0.2 105,-2.4 1,-0.1 106,-2.1 0.409 113.9 99.2 73.3 4.0 10.4 7.4 32.6 49 42 A I E < +Cd 46 154A 0 -3,-2.3 -3,-1.6 104,-0.2 -4,-1.2 -0.966 44.4 175.2-133.3 120.6 10.6 3.9 31.1 50 43 A W E -Cd 44 155A 0 104,-1.9 106,-2.3 -2,-0.4 2,-0.4 -0.853 18.7-145.2-119.7 152.8 11.8 0.7 32.8 51 44 A V E -Cd 43 156A 0 -8,-2.5 -8,-2.4 -2,-0.3 106,-0.2 -0.980 7.5-169.0-119.5 128.5 11.9 -2.9 31.7 52 45 A I E - d 0 157A 0 104,-3.1 2,-2.4 -2,-0.4 106,-0.9 -0.937 10.8-156.6-114.6 101.4 11.3 -5.9 34.1 53 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 104,-0.1 -0.294 58.4 103.9 -75.1 58.9 12.3 -9.1 32.4 54 47 A E E S- 0 0 34 -2,-2.4 104,-1.8 104,-0.1 2,-0.1 -0.947 82.0 -95.9-135.1 155.1 10.1 -11.2 34.6 55 48 A R E - d 0 158A 9 26,-0.5 2,-1.5 -2,-0.3 105,-0.2 -0.484 49.5-110.4 -66.4 139.9 6.8 -13.0 34.3 56 49 A D + 0 0 0 103,-1.0 105,-0.2 102,-0.6 4,-0.2 -0.617 65.8 138.5 -83.5 88.6 4.1 -10.6 35.7 57 50 A T + 0 0 48 -2,-1.5 -1,-0.2 103,-0.1 -2,-0.1 0.072 67.6 64.6-105.1 18.5 3.0 -12.3 38.9 58 51 A F S S+ 0 0 55 -21,-0.0 -2,-0.1 -3,-0.0 -1,-0.1 0.821 84.9 56.8-113.6 -46.3 2.9 -8.9 40.5 59 52 A T S S+ 0 0 14 1,-0.1 -2,-0.1 4,-0.1 5,-0.1 0.790 106.6 42.8 -75.7 -31.9 0.4 -6.4 39.1 60 53 A N S S- 0 0 45 3,-0.3 3,-0.4 -4,-0.2 -1,-0.1 -0.977 70.3-150.7-117.4 121.5 -2.9 -8.4 39.6 61 54 A P S S+ 0 0 123 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.812 95.9 53.2 -61.8 -34.7 -3.3 -10.2 42.9 62 55 A E S S+ 0 0 177 1,-0.2 2,-1.4 2,-0.1 3,-0.3 0.870 101.5 63.0 -66.4 -36.4 -5.5 -13.0 41.5 63 56 A E + 0 0 57 -3,-0.4 -3,-0.3 1,-0.2 -1,-0.2 -0.533 61.8 129.4 -93.2 67.2 -2.9 -13.8 38.8 64 57 A G + 0 0 47 -2,-1.4 2,-0.2 -3,-0.3 -1,-0.2 0.536 60.8 55.1 -96.3 -11.0 -0.0 -14.9 41.0 65 58 A D - 0 0 90 -3,-0.3 96,-0.4 2,-0.1 0, 0.0 -0.759 68.3-138.7-123.7 169.5 0.8 -18.2 39.3 66 59 A L + 0 0 28 -2,-0.2 11,-0.2 94,-0.1 13,-0.1 0.100 64.0 109.3-119.4 18.7 1.8 -19.3 35.7 67 60 A N S S- 0 0 89 10,-0.1 -2,-0.1 11,-0.1 94,-0.1 -0.620 73.6-104.9 -91.5 153.0 -0.2 -22.5 35.3 68 61 A P 0 0 77 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.527 360.0 360.0 -68.7 146.5 -3.3 -22.9 33.1 69 62 A P 0 0 161 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.241 360.0 360.0 -64.3 360.0 -6.6 -23.1 35.0 70 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 71 68 A V 0 0 155 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 166.7 -10.8 -17.1 24.1 72 69 A P + 0 0 79 0, 0.0 2,-0.4 0, 0.0 288,-0.0 0.928 360.0 14.7 -66.5 -49.7 -9.5 -18.1 20.6 73 70 A V + 0 0 18 288,-0.1 2,-0.3 286,-0.0 288,-0.1 -0.992 65.1 157.3-134.5 131.7 -5.8 -18.6 21.2 74 71 A S - 0 0 37 -2,-0.4 2,-0.3 -3,-0.1 288,-0.1 -0.965 16.2-163.5-147.1 158.1 -3.8 -19.0 24.4 75 72 A Y - 0 0 41 -2,-0.3 88,-3.1 332,-0.2 2,-0.4 -0.942 3.0-167.1-152.2 128.3 -0.5 -20.5 25.3 76 73 A Y B +H 162 0B 74 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.944 19.0 156.5-121.6 131.3 1.0 -21.5 28.7 77 74 A D > - 0 0 54 84,-0.5 3,-2.0 -2,-0.4 -10,-0.1 -0.711 19.7-166.1-147.7 96.6 4.5 -22.4 29.7 78 75 A S T 3 S+ 0 0 62 1,-0.3 -11,-0.1 -2,-0.2 -12,-0.1 0.700 89.3 60.2 -50.9 -20.0 5.2 -21.9 33.4 79 76 A T T > S+ 0 0 85 -13,-0.1 3,-0.9 -3,-0.0 -1,-0.3 0.621 75.2 112.3 -87.8 -18.0 8.9 -22.3 32.5 80 77 A Y T < S+ 0 0 5 -3,-2.0 -25,-0.1 1,-0.2 -3,-0.1 -0.377 85.6 7.9 -66.3 134.4 9.3 -19.3 30.1 81 78 A L T 3 S+ 0 0 3 -2,-0.1 -26,-0.5 -27,-0.1 -1,-0.2 0.832 90.4 118.7 67.0 41.3 11.4 -16.5 31.3 82 79 A S < + 0 0 71 -3,-0.9 2,-0.3 -28,-0.1 -2,-0.1 0.503 59.1 68.9-107.6 -11.5 12.7 -18.2 34.4 83 80 A T S > S- 0 0 65 -4,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.799 82.0-121.3-116.5 153.2 16.5 -18.2 33.6 84 81 A D H > S+ 0 0 79 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.863 113.1 55.9 -61.1 -39.0 19.0 -15.4 33.4 85 82 A N H > S+ 0 0 131 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.915 109.7 45.9 -59.8 -43.1 19.8 -16.2 29.7 86 83 A E H > S+ 0 0 52 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.882 112.2 50.8 -64.3 -40.8 16.1 -15.9 28.8 87 84 A K H X S+ 0 0 23 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.901 110.3 50.5 -67.4 -37.6 15.9 -12.6 30.8 88 85 A D H X S+ 0 0 33 -4,-2.8 4,-2.2 2,-0.2 5,-0.2 0.949 112.3 46.1 -60.5 -49.2 19.0 -11.4 28.9 89 86 A N H X S+ 0 0 40 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.868 111.5 52.6 -65.7 -37.3 17.5 -12.3 25.6 90 87 A Y H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.923 109.8 48.6 -56.8 -49.2 14.1 -10.6 26.6 91 88 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.908 114.0 44.9 -64.6 -40.7 15.9 -7.4 27.5 92 89 A K H X S+ 0 0 46 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.840 113.2 51.6 -72.3 -33.6 17.9 -7.2 24.3 93 90 A G H X S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.933 111.3 45.6 -69.1 -44.7 14.8 -8.1 22.2 94 91 A V H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.943 112.8 53.0 -60.8 -44.4 12.7 -5.4 23.8 95 92 A T H X S+ 0 0 4 -4,-2.2 4,-2.0 -5,-0.3 -2,-0.2 0.933 109.1 48.4 -51.8 -48.6 15.6 -3.0 23.3 96 93 A K H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.883 109.9 51.4 -64.9 -40.7 15.8 -3.9 19.6 97 94 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.872 107.5 52.9 -64.9 -38.3 12.1 -3.4 19.2 98 95 A F H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.916 110.6 47.7 -61.2 -45.0 12.2 0.1 20.8 99 96 A E H X S+ 0 0 13 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.868 110.4 52.5 -64.7 -34.7 15.0 1.0 18.4 100 97 A R H < S+ 0 0 2 -4,-2.1 4,-0.3 2,-0.2 -2,-0.2 0.924 112.0 44.9 -66.3 -41.8 13.0 -0.3 15.5 101 98 A I H >< S+ 0 0 0 -4,-2.3 3,-1.6 1,-0.2 6,-0.5 0.930 113.3 50.5 -66.7 -46.3 10.0 1.8 16.5 102 99 A Y H 3< S+ 0 0 8 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.698 94.4 73.5 -67.3 -19.5 12.2 4.8 17.1 103 100 A S T 3< S+ 0 0 44 -4,-1.2 2,-0.3 -3,-0.2 -1,-0.3 0.630 91.1 72.6 -66.8 -14.8 13.7 4.3 13.6 104 101 A T S <> S- 0 0 11 -3,-1.6 4,-2.0 -4,-0.3 5,-0.2 -0.792 84.9-129.1-104.2 147.0 10.4 5.6 12.2 105 102 A D H > S+ 0 0 53 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.892 113.3 52.1 -53.4 -43.3 9.2 9.3 12.2 106 103 A L H > S+ 0 0 2 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.897 108.2 49.8 -64.8 -41.7 5.9 7.9 13.7 107 104 A G H > S+ 0 0 0 -6,-0.5 4,-2.4 2,-0.2 5,-0.2 0.839 108.1 52.8 -66.4 -34.5 7.7 6.0 16.5 108 105 A R H X S+ 0 0 2 -4,-2.0 4,-1.7 -7,-0.3 -2,-0.2 0.921 110.9 47.5 -68.1 -42.3 9.7 9.1 17.4 109 106 A M H X S+ 0 0 21 -4,-2.2 4,-2.2 2,-0.2 308,-0.3 0.956 114.8 46.5 -58.2 -50.2 6.5 11.1 17.7 110 107 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.930 112.9 46.4 -60.0 -47.1 4.8 8.4 19.8 111 108 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.889 111.4 53.0 -69.2 -33.8 7.6 7.7 22.3 112 109 A T H X S+ 0 0 10 -4,-1.7 4,-2.3 -5,-0.2 -1,-0.2 0.924 109.2 49.4 -61.4 -47.0 8.2 11.4 22.8 113 110 A S H X S+ 0 0 0 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.911 112.0 49.2 -61.7 -41.6 4.5 11.8 23.7 114 111 A I H >< S+ 0 0 0 -4,-2.5 3,-0.6 1,-0.2 -1,-0.2 0.921 111.2 47.9 -63.0 -47.4 4.7 8.8 26.1 115 112 A V H 3< S+ 0 0 12 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.853 114.7 47.0 -63.7 -35.3 7.8 10.2 27.8 116 113 A R H 3< S+ 0 0 36 -4,-2.3 2,-1.6 1,-0.2 -1,-0.2 0.653 89.9 89.7 -79.0 -12.2 6.2 13.6 28.1 117 114 A G << + 0 0 0 -4,-1.0 -1,-0.2 -3,-0.6 3,-0.1 -0.276 59.5 177.3 -88.1 51.4 2.9 12.2 29.4 118 115 A I - 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0 0 11 -4,-0.5 12,-0.5 -3,-0.4 -3,-0.2 0.897 46.6-178.6 58.1 45.8 32.1 0.9 22.5 722 323 B L < - 0 0 5 -5,-2.0 2,-0.3 -6,-0.3 10,-0.2 -0.423 24.8-125.3 -78.2 149.9 34.5 -1.3 24.4 723 324 B S E -G 731 0Q 44 8,-3.1 8,-2.1 -2,-0.1 2,-0.4 -0.739 20.4-155.6 -90.6 145.9 34.2 -5.1 24.4 724 325 B E E -G 730 0Q 63 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.992 7.9-146.3-125.4 127.4 34.0 -6.8 27.8 725 326 B D > - 0 0 77 4,-2.2 3,-0.8 -2,-0.4 6,-0.0 -0.277 36.8 -90.2 -88.0 179.3 35.1 -10.4 28.3 726 327 B T T 3 S+ 0 0 161 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.805 129.5 52.0 -62.0 -31.0 33.6 -13.1 30.6 727 328 B S T 3 S- 0 0 110 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.794 121.6-107.7 -68.2 -32.9 36.1 -11.9 33.3 728 329 B G < + 0 0 24 -3,-0.8 2,-0.3 1,-0.3 -2,-0.1 0.471 68.2 148.3 108.0 7.9 35.0 -8.3 32.9 729 330 B K - 0 0 114 1,-0.0 -4,-2.2 -5,-0.0 -1,-0.3 -0.589 40.3-136.3 -71.1 132.3 38.2 -7.1 31.2 730 331 B F E +G 724 0Q 3 -37,-0.3 2,-0.3 -2,-0.3 -6,-0.2 -0.640 27.1 171.4 -90.4 151.6 37.6 -4.3 28.7 731 332 B S E -G 723 0Q 54 -8,-2.1 -8,-3.1 -2,-0.2 2,-0.5 -0.988 34.7-109.6-154.8 152.0 39.2 -4.1 25.2 732 333 B V - 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