==== 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 03-OCT-06 2ILP . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT-CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR N.R.SILVAGGI,K.N.ALLEN . 814 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35075.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 505 62.0 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 . 96 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 . 12 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 59 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 201 24.7 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 1 0 0 2 2 0 0 0 6 0 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 6 4 3 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 0 120 0, 0.0 372,-3.1 0, 0.0 373,-0.4 0.000 360.0 360.0 360.0 -48.4 25.7 -9.8 15.9 2 -8 A S - 0 0 32 370,-0.3 374,-0.1 371,-0.1 95,-0.0 0.688 360.0-143.5 -85.0 -28.1 22.6 -8.3 17.5 3 -7 A G + 0 0 22 2,-0.1 375,-0.5 374,-0.1 0, 0.0 0.870 44.5 151.3 69.0 40.3 22.6 -5.3 15.1 4 -6 A L + 0 0 11 1,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.673 69.7 40.6 -77.7 -15.3 21.4 -2.8 17.8 5 -5 A V + 0 0 15 1,-0.1 -1,-0.3 6,-0.1 -2,-0.1 -0.649 59.6 158.8-135.5 71.1 23.2 0.2 16.1 6 -4 A P S S+ 0 0 62 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.776 73.7 30.8 -65.5 -27.7 22.9 -0.1 12.3 7 -3 A R S S- 0 0 120 -3,-0.1 3,-0.1 3,-0.1 2,-0.1 -0.999 113.0 -0.3-136.2 141.3 23.6 3.7 11.9 8 -2 A G S S- 0 0 1 -2,-0.3 3,-0.1 1,-0.2 515,-0.1 -0.340 93.3 -69.4 79.5-165.0 25.7 6.1 13.9 9 -1 A S S S+ 0 0 2 513,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.749 105.8 21.4 -96.4 -31.7 27.8 5.2 17.0 10 0 A H S S- 0 0 5 512,-0.2 -1,-0.2 -3,-0.1 516,-0.1 -0.935 88.7 -81.8-140.7 160.3 25.1 4.5 19.7 11 1 A M - 0 0 2 -2,-0.3 -6,-0.1 1,-0.1 -2,-0.1 -0.273 35.8-144.3 -60.8 146.3 21.4 3.6 20.1 12 2 A Q S S+ 0 0 29 88,-0.0 -1,-0.1 -4,-0.0 3,-0.1 0.761 87.3 16.1 -93.4 -24.3 19.2 6.7 19.8 13 3 A F S S+ 0 0 3 1,-0.1 2,-0.3 83,-0.1 -2,-0.1 0.777 110.4 71.2-112.3 -51.0 16.4 5.9 22.3 14 4 A V S S- 0 0 0 82,-0.2 33,-0.2 1,-0.1 -1,-0.1 -0.586 71.4-148.4 -76.5 128.6 17.6 3.2 24.6 15 5 A N + 0 0 63 31,-2.7 2,-0.3 -2,-0.3 -1,-0.1 0.738 69.4 18.8 -75.7 -28.9 20.4 4.6 26.9 16 6 A K - 0 0 23 30,-0.2 2,-1.3 12,-0.1 -1,-0.1 -0.990 68.7-120.7-141.4 152.2 22.6 1.6 27.4 17 7 A Q - 0 0 82 -2,-0.3 2,-0.1 -3,-0.0 76,-0.1 -0.732 50.7-162.4 -88.3 85.6 23.4 -1.8 25.8 18 8 A F - 0 0 6 -2,-1.3 2,-0.4 74,-0.1 78,-0.1 -0.381 19.7-157.1 -74.2 145.0 22.4 -3.7 29.0 19 9 A N > - 0 0 48 -2,-0.1 3,-1.8 1,-0.1 70,-0.1 -0.958 26.5-126.7-109.7 142.9 23.3 -7.3 29.9 20 10 A Y T 3 S+ 0 0 19 -2,-0.4 -1,-0.1 1,-0.3 66,-0.1 0.850 110.2 56.2 -52.6 -35.8 21.1 -9.0 32.4 21 11 A K T 3 S+ 0 0 160 64,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.552 76.0 120.3 -76.7 -12.5 24.2 -9.9 34.5 22 12 A D S < S- 0 0 13 -3,-1.8 3,-0.1 1,-0.1 -4,-0.0 -0.320 73.8-104.4 -52.5 134.5 25.3 -6.2 34.8 23 13 A P - 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.290 34.9 -97.1 -63.6 149.2 25.5 -5.3 38.5 24 14 A V + 0 0 38 1,-0.1 6,-0.2 -3,-0.1 693,-0.1 -0.341 41.3 171.5 -61.4 143.9 22.8 -3.2 40.2 25 15 A N - 0 0 16 4,-2.9 5,-0.2 117,-0.1 -1,-0.1 0.377 43.4-122.3-134.9 -7.7 23.8 0.5 40.5 26 16 A G S S+ 0 0 0 3,-2.3 4,-0.2 116,-0.2 -2,-0.1 0.464 97.9 70.0 79.0 -0.1 20.6 2.1 41.7 27 17 A V S S- 0 0 68 2,-0.5 3,-0.1 18,-0.0 -1,-0.1 0.734 122.9 -10.0-112.2 -62.5 20.5 4.5 38.7 28 18 A D S S+ 0 0 15 1,-0.3 17,-2.8 16,-0.1 2,-0.4 0.464 135.1 47.4-125.3 -2.3 19.7 2.5 35.6 29 19 A I E S+A 44 0A 4 15,-0.2 -4,-2.9 2,-0.0 -3,-2.3 -0.980 77.8 137.0-132.8 126.1 20.0 -1.1 36.9 30 20 A A E -A 43 0A 0 13,-2.3 13,-2.7 -2,-0.4 2,-0.4 -0.989 57.5-105.3-162.8 150.2 18.2 -1.8 40.2 31 21 A Y E -A 42 0A 108 111,-0.4 111,-2.7 -2,-0.3 2,-0.3 -0.679 50.5-173.1 -71.1 133.4 16.1 -4.1 42.3 32 22 A I E -AB 41 141A 0 9,-2.3 9,-2.2 -2,-0.4 2,-0.4 -0.923 22.1-148.4-130.8 156.2 12.7 -2.5 42.4 33 23 A K E - B 0 140A 93 107,-1.8 107,-2.5 -2,-0.3 6,-0.0 -0.992 17.4-135.2-120.1 138.0 9.4 -3.0 44.1 34 24 A I 0 0 19 -2,-0.4 105,-0.1 105,-0.2 102,-0.1 -0.790 360.0 360.0 -85.2 124.2 6.0 -2.1 42.6 35 25 A P 0 0 71 0, 0.0 -1,-0.2 0, 0.0 101,-0.2 0.779 360.0 360.0 -88.5 360.0 3.8 -0.3 45.2 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 29 A Q 0 0 252 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 98.9 4.0 -8.4 49.3 38 30 A M - 0 0 29 -4,-0.0 3,-0.1 3,-0.0 21,-0.0 -0.992 360.0-120.0-139.1 151.9 6.6 -9.0 46.5 39 31 A Q - 0 0 162 -2,-0.3 -7,-0.1 1,-0.1 0, 0.0 -0.687 51.1 -94.4 -78.4 142.8 10.3 -9.9 46.4 40 32 A P - 0 0 48 0, 0.0 2,-0.4 0, 0.0 -7,-0.2 -0.229 41.2-147.5 -58.4 151.7 12.3 -7.2 44.6 41 33 A V E -A 32 0A 9 -9,-2.2 -9,-2.3 -11,-0.1 2,-0.3 -0.971 17.8-111.4-126.2 137.7 12.9 -7.7 40.9 42 34 A K E +A 31 0A 20 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.3 -0.525 44.6 179.2 -71.2 128.9 15.9 -6.7 38.8 43 35 A A E -A 30 0A 0 -13,-2.7 -13,-2.3 -2,-0.3 2,-0.4 -0.914 21.1-143.2-135.8 156.6 14.9 -3.9 36.4 44 36 A F E -AC 29 52A 0 8,-2.4 8,-3.0 -2,-0.3 2,-0.9 -0.981 12.1-139.5-128.2 128.4 16.6 -1.8 33.8 45 37 A K E + C 0 51A 40 -17,-2.8 6,-0.2 -2,-0.4 -30,-0.1 -0.781 23.1 176.2 -89.9 101.4 15.9 1.9 33.0 46 38 A I E - 0 0 0 4,-1.0 -31,-2.7 -2,-0.9 2,-0.3 0.719 66.0 -9.9 -81.2 -19.9 16.0 2.0 29.2 47 39 A H E > S- C 0 50A 40 3,-1.5 3,-2.4 -33,-0.2 -1,-0.2 -0.967 97.0 -58.3-165.6 161.7 15.1 5.8 28.9 48 40 A N T 3 S+ 0 0 86 -2,-0.3 105,-0.1 1,-0.3 3,-0.0 -0.300 126.2 3.7 -47.0 127.7 13.8 8.6 31.1 49 41 A K T 3 S+ 0 0 29 103,-0.2 105,-2.1 1,-0.1 106,-1.9 0.416 113.1 98.9 73.0 4.7 10.5 7.4 32.6 50 42 A I E < +Cd 47 155A 0 -3,-2.4 -3,-1.5 104,-0.2 -4,-1.0 -0.980 44.7 177.6-131.6 123.7 10.7 3.9 31.1 51 43 A W E -Cd 45 156A 0 104,-2.2 106,-2.3 -2,-0.4 2,-0.4 -0.886 16.7-147.8-119.8 150.5 11.8 0.7 32.8 52 44 A V E -Cd 44 157A 0 -8,-3.0 -8,-2.4 -2,-0.3 106,-0.2 -0.983 6.7-167.6-118.7 129.7 12.0 -2.9 31.6 53 45 A I E - d 0 158A 1 104,-3.3 2,-2.5 -2,-0.4 106,-0.9 -0.925 10.7-155.0-114.6 101.5 11.4 -5.8 34.0 54 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 104,-0.1 -0.301 59.3 103.3 -75.1 62.8 12.5 -9.1 32.4 55 47 A E E S- 0 0 36 -2,-2.5 104,-1.9 -14,-0.1 2,-0.2 -0.967 81.8 -97.8-136.6 152.4 10.2 -11.3 34.6 56 48 A R E - d 0 159A 9 26,-0.4 2,-1.5 -2,-0.3 105,-0.2 -0.512 50.8-107.5 -63.3 138.8 6.9 -13.0 34.2 57 49 A D + 0 0 1 103,-1.1 105,-0.2 102,-0.8 4,-0.1 -0.576 65.3 141.0 -79.7 89.3 4.2 -10.7 35.6 58 50 A T + 0 0 49 -2,-1.5 -1,-0.2 103,-0.1 6,-0.1 0.082 67.3 62.5-102.5 19.1 3.1 -12.4 38.9 59 51 A F S S+ 0 0 49 -21,-0.0 -2,-0.1 1,-0.0 5,-0.1 0.824 83.3 59.3-116.9 -48.2 2.9 -8.9 40.5 60 52 A T S S+ 0 0 15 1,-0.2 5,-0.1 4,-0.1 -2,-0.1 0.693 107.3 43.5 -72.2 -21.7 0.4 -6.5 39.0 61 53 A N > - 0 0 45 3,-0.3 3,-2.1 -4,-0.1 -1,-0.2 -0.969 65.8-156.0-128.6 117.2 -2.8 -8.6 39.6 62 54 A P T 3 S+ 0 0 123 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.814 97.3 55.6 -62.3 -32.5 -3.2 -10.5 43.0 63 55 A E T 3 S+ 0 0 183 1,-0.2 3,-0.1 2,-0.1 2,-0.0 0.264 101.9 62.1 -83.0 10.7 -5.5 -13.1 41.4 64 56 A E < + 0 0 47 -3,-2.1 -3,-0.3 1,-0.1 -1,-0.2 -0.503 62.2 130.4-130.0 64.9 -2.7 -13.8 38.8 65 57 A G + 0 0 46 -3,-0.3 2,-0.2 -5,-0.1 -1,-0.1 0.735 60.6 48.3 -89.3 -27.9 0.0 -15.1 41.1 66 58 A D - 0 0 100 -3,-0.1 96,-0.4 2,-0.1 13,-0.0 -0.736 67.1-136.7-120.6 167.9 1.1 -18.4 39.3 67 59 A L + 0 0 30 -2,-0.2 11,-0.3 94,-0.1 13,-0.1 0.158 60.7 116.0-113.1 14.7 1.9 -19.4 35.7 68 60 A N S S- 0 0 88 1,-0.1 -2,-0.1 11,-0.1 94,-0.1 -0.555 74.5 -96.4 -86.8 148.8 0.1 -22.7 35.3 69 61 A P 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.424 360.0 360.0 -60.9 137.3 -2.8 -23.2 32.8 70 62 A P 0 0 141 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.841 360.0 360.0 -76.9 360.0 -6.2 -22.8 34.4 71 ! 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 72 68 A V 0 0 138 0, 0.0 3,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -23.2 -10.4 -17.6 24.6 73 69 A P + 0 0 86 0, 0.0 2,-0.4 0, 0.0 290,-0.0 0.981 360.0 8.3 -73.2 -53.4 -9.6 -18.1 20.9 74 70 A V S S+ 0 0 28 336,-0.1 2,-0.3 91,-0.1 290,-0.1 -0.992 71.7 155.6-132.2 131.3 -5.9 -18.5 21.1 75 71 A S - 0 0 16 -2,-0.4 336,-1.3 336,-0.2 2,-0.3 -0.967 19.8-157.2-146.2 159.7 -3.7 -18.9 24.2 76 72 A Y - 0 0 34 -2,-0.3 88,-3.0 334,-0.1 2,-0.4 -0.976 6.5-166.2-145.7 131.7 -0.3 -20.4 25.1 77 73 A Y B +H 163 0B 46 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.937 21.6 150.7-121.1 138.2 1.1 -21.6 28.4 78 74 A D > - 0 0 53 84,-0.5 3,-1.6 -2,-0.4 -10,-0.1 -0.638 21.6-165.3-158.7 99.5 4.6 -22.5 29.6 79 75 A S T 3 S+ 0 0 54 1,-0.3 -11,-0.1 -2,-0.2 -12,-0.1 0.690 89.5 57.7 -59.7 -19.5 5.4 -21.9 33.3 80 76 A T T > S+ 0 0 80 -13,-0.1 3,-1.1 2,-0.0 -1,-0.3 0.618 76.1 114.7 -87.6 -14.7 9.1 -22.2 32.6 81 77 A Y T < S+ 0 0 5 -3,-1.6 -25,-0.1 1,-0.2 -3,-0.1 -0.363 86.2 8.6 -61.9 131.7 9.4 -19.4 30.0 82 78 A L T 3 S+ 0 0 3 -27,-0.1 -26,-0.4 -2,-0.1 -1,-0.2 0.810 92.7 118.1 68.1 38.2 11.5 -16.5 31.3 83 79 A S < + 0 0 72 -3,-1.1 2,-0.3 -28,-0.1 -2,-0.1 0.555 59.2 68.0-104.5 -15.5 12.8 -18.3 34.4 84 80 A T S > S- 0 0 67 -4,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.774 82.4-121.5-112.7 154.5 16.5 -18.3 33.5 85 81 A D H > S+ 0 0 82 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.868 112.3 56.2 -62.1 -38.9 19.0 -15.5 33.4 86 82 A N H > S+ 0 0 124 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.918 109.1 47.0 -60.3 -41.0 19.9 -16.3 29.7 87 83 A E H > S+ 0 0 54 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.878 111.6 50.4 -65.2 -41.5 16.2 -15.9 28.8 88 84 A K H X S+ 0 0 22 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.888 109.6 51.6 -65.9 -39.1 16.0 -12.7 30.7 89 85 A D H X S+ 0 0 33 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.945 111.9 45.6 -58.2 -50.4 19.1 -11.4 28.9 90 86 A N H X S+ 0 0 39 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.856 111.3 53.8 -64.2 -38.1 17.6 -12.2 25.5 91 87 A Y H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.936 109.3 48.0 -55.7 -50.8 14.2 -10.6 26.6 92 88 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.903 114.0 46.2 -61.2 -40.9 16.0 -7.4 27.5 93 89 A K H X S+ 0 0 39 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.858 112.3 51.9 -71.8 -34.7 17.9 -7.3 24.2 94 90 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.932 111.6 44.4 -64.4 -50.3 14.8 -8.1 22.2 95 91 A V H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.913 112.8 53.4 -60.6 -42.3 12.8 -5.3 23.8 96 92 A T H X S+ 0 0 4 -4,-2.2 4,-2.2 -5,-0.3 -2,-0.2 0.950 109.4 48.2 -57.2 -49.9 15.7 -3.0 23.4 97 93 A K H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.880 110.4 51.3 -58.6 -42.9 15.9 -3.9 19.7 98 94 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.870 107.4 52.6 -66.7 -39.4 12.2 -3.3 19.2 99 95 A F H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -1,-0.2 0.926 110.9 47.8 -57.8 -45.3 12.3 0.1 20.8 100 96 A E H X S+ 0 0 14 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.878 110.9 51.4 -65.3 -35.4 15.1 1.1 18.4 101 97 A R H < S+ 0 0 2 -4,-2.2 3,-0.3 2,-0.2 4,-0.2 0.922 113.0 44.6 -65.0 -44.5 13.1 -0.3 15.5 102 98 A I H >< S+ 0 0 0 -4,-2.3 3,-1.6 1,-0.2 6,-0.5 0.943 113.3 50.9 -65.2 -46.8 10.0 1.8 16.5 103 99 A Y H 3< S+ 0 0 8 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.681 94.8 72.8 -65.4 -20.3 12.2 4.9 17.1 104 100 A S T 3< S+ 0 0 45 -4,-1.2 2,-0.3 -3,-0.3 -1,-0.3 0.575 90.7 73.5 -68.1 -12.3 13.8 4.4 13.6 105 101 A T S <> S- 0 0 11 -3,-1.6 4,-1.9 -4,-0.2 5,-0.2 -0.827 85.7-128.6-102.1 146.5 10.5 5.7 12.2 106 102 A D H > S+ 0 0 61 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.910 113.0 53.5 -54.4 -41.8 9.2 9.3 12.3 107 103 A L H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.907 107.1 49.2 -64.0 -42.8 6.0 7.9 13.7 108 104 A G H > S+ 0 0 0 -6,-0.5 4,-2.6 2,-0.2 5,-0.3 0.836 107.8 54.1 -66.3 -35.1 7.8 6.1 16.5 109 105 A R H X S+ 0 0 3 -4,-1.9 4,-2.0 -7,-0.3 -1,-0.2 0.916 111.0 46.7 -64.3 -44.4 9.8 9.2 17.5 110 106 A M H X S+ 0 0 19 -4,-2.0 4,-2.4 -5,-0.2 311,-0.3 0.963 115.6 45.1 -58.3 -52.9 6.6 11.1 17.8 111 107 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.911 114.2 46.4 -59.7 -46.9 4.9 8.4 19.8 112 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.909 111.6 52.6 -69.6 -35.8 7.7 7.7 22.2 113 109 A T H X S+ 0 0 9 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.934 108.7 50.4 -59.6 -48.6 8.3 11.4 22.8 114 110 A S H X S+ 0 0 0 -4,-2.4 4,-0.7 1,-0.2 -2,-0.2 0.893 111.2 49.5 -56.2 -43.9 4.6 11.8 23.7 115 111 A I H >< S+ 0 0 0 -4,-2.3 3,-0.7 2,-0.2 -2,-0.2 0.927 110.3 48.5 -61.0 -48.5 4.9 8.9 26.1 116 112 A V H 3< S+ 0 0 12 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.859 115.2 45.7 -63.0 -36.4 8.0 10.2 27.9 117 113 A R H 3< S+ 0 0 34 -4,-2.3 2,-1.5 -5,-0.2 -1,-0.2 0.607 90.1 91.4 -79.1 -10.0 6.3 13.7 28.2 118 114 A G << + 0 0 0 -4,-0.7 -1,-0.2 -3,-0.7 3,-0.1 -0.253 58.7 176.7 -88.2 48.5 3.0 12.2 29.5 119 115 A I - 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0 0 22 -3,-0.6 12,-0.4 -4,-0.6 -3,-0.2 0.878 47.7-178.0 55.2 42.8 32.4 0.9 22.4 728 323 B L < - 0 0 5 -5,-2.1 2,-0.3 -6,-0.3 10,-0.2 -0.387 23.7-126.9 -75.0 147.5 34.7 -1.2 24.3 729 324 B S E -G 737 0Q 31 8,-2.9 8,-2.0 -2,-0.1 2,-0.4 -0.658 19.8-154.8 -86.6 151.6 34.6 -5.0 24.3 730 325 B E E -G 736 0Q 76 -2,-0.3 6,-0.2 6,-0.2 2,-0.0 -0.990 5.0-149.1-134.4 122.2 34.4 -6.8 27.7 731 326 B D > - 0 0 76 4,-2.3 3,-1.0 -2,-0.4 6,-0.0 -0.201 37.7 -91.2 -84.0 177.5 35.5 -10.4 28.2 732 327 B T T 3 S+ 0 0 160 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.810 127.7 52.7 -61.9 -33.0 34.2 -13.0 30.7 733 328 B S T 3 S- 0 0 97 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.743 122.7-106.5 -70.5 -25.5 36.7 -11.9 33.3 734 329 B G < + 0 0 21 -3,-1.0 2,-0.3 1,-0.3 -2,-0.1 0.489 68.0 150.3 107.8 9.2 35.5 -8.3 32.9 735 330 B K - 0 0 122 1,-0.0 -4,-2.3 -5,-0.0 -1,-0.3 -0.565 38.2-136.7 -77.0 133.7 38.6 -7.1 31.0 736 331 B F E +G 730 0Q 7 -37,-0.3 2,-0.3 -2,-0.3 -6,-0.2 -0.681 27.3 168.5 -90.8 143.9 38.1 -4.2 28.6 737 332 B S E -G 729 0Q 58 -8,-2.0 -8,-2.9 -2,-0.3 2,-0.4 -0.971 36.0-110.3-147.1 158.1 39.6 -4.0 25.1 738 333 B V - 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