==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-OCT-12 4HEV . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE A LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR N.R.SILVAGGI,K.N.ALLEN . 790 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33253.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 480 60.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 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 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.3 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 1 5 0 0 0 2 0 0 2 0 0 0 1 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 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 PARALLEL BRIDGES PER LADDER . 5 5 8 5 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 0 ANTIPARALLEL BRIDGES PER LADDER . 4 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 0 119 0, 0.0 364,-1.6 0, 0.0 365,-0.3 0.000 360.0 360.0 360.0 153.9 26.0 -8.0 16.0 2 -8 A S - 0 0 31 362,-0.2 366,-0.1 363,-0.1 0, 0.0 0.750 360.0-141.3-102.4 -32.5 22.8 -6.1 16.9 3 -7 A G + 0 0 21 2,-0.1 367,-0.4 366,-0.1 0, 0.0 0.893 44.1 152.8 68.8 41.3 22.9 -3.1 14.6 4 -6 A L S S+ 0 0 13 1,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.709 70.8 43.2 -74.7 -21.5 21.6 -0.8 17.3 5 -5 A V + 0 0 17 1,-0.1 -1,-0.3 6,-0.1 3,-0.1 -0.714 62.0 166.1-126.4 81.4 23.3 2.2 15.7 6 -4 A P S S+ 0 0 50 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.849 77.3 11.2 -63.7 -36.5 22.8 2.0 11.9 7 -3 A R S S+ 0 0 126 -3,-0.1 2,-0.2 3,-0.1 3,-0.1 -0.995 112.9 24.8-145.7 142.8 24.0 5.6 11.5 8 -2 A G S S- 0 0 1 -2,-0.3 3,-0.1 1,-0.1 719,-0.1 -0.645 88.6 -81.1 103.6-166.4 25.6 8.0 13.9 9 -1 A S S S+ 0 0 0 501,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.715 103.0 20.2-107.6 -32.6 27.8 7.2 16.9 10 0 A H S S- 0 0 4 500,-0.2 -1,-0.2 -3,-0.1 504,-0.1 -0.897 90.5 -81.8-136.6 163.3 25.1 6.5 19.6 11 1 A M - 0 0 2 -2,-0.3 -6,-0.1 3,-0.1 -3,-0.0 -0.397 35.3-141.2 -64.8 143.2 21.5 5.6 19.9 12 2 A Q S S+ 0 0 32 -2,-0.1 -1,-0.1 1,-0.1 3,-0.1 0.662 89.3 15.2 -88.0 -18.0 19.2 8.6 19.5 13 3 A F S S+ 0 0 3 1,-0.2 2,-0.3 81,-0.1 -1,-0.1 0.710 110.3 70.6-120.4 -52.2 16.5 7.7 22.2 14 4 A V - 0 0 0 80,-0.2 33,-0.2 1,-0.1 -1,-0.2 -0.584 69.7-149.5 -72.3 130.3 17.8 5.0 24.5 15 5 A N S S+ 0 0 62 31,-2.7 2,-0.3 -2,-0.3 -1,-0.1 0.736 70.2 26.9 -78.8 -25.3 20.6 6.5 26.7 16 6 A K - 0 0 25 30,-0.2 2,-1.6 12,-0.1 -1,-0.1 -0.991 69.0-124.5-139.9 145.8 22.7 3.4 27.2 17 7 A Q - 0 0 69 -2,-0.3 2,-0.1 -3,-0.0 74,-0.1 -0.696 50.2-158.2 -81.3 84.6 23.6 0.1 25.5 18 8 A F - 0 0 9 -2,-1.6 2,-0.4 72,-0.1 76,-0.1 -0.404 18.7-163.4 -73.2 138.7 22.6 -1.9 28.6 19 9 A N > - 0 0 42 -2,-0.1 3,-0.9 1,-0.1 68,-0.0 -0.925 23.4-136.0-106.9 146.0 23.7 -5.4 29.4 20 10 A Y T 3 S+ 0 0 23 -2,-0.4 -1,-0.1 1,-0.2 64,-0.1 0.791 108.5 61.4 -67.6 -25.0 21.7 -7.3 32.0 21 11 A K T 3 S+ 0 0 161 2,-0.0 -1,-0.2 62,-0.0 -3,-0.0 0.689 80.3 113.6 -72.4 -20.1 25.1 -8.3 33.4 22 12 A D S < S- 0 0 7 -3,-0.9 2,-0.0 1,-0.1 -4,-0.0 -0.239 74.3-109.0 -57.6 139.2 25.9 -4.6 34.0 23 13 A P - 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 -0.334 34.2-101.4 -71.4 150.2 26.3 -3.7 37.7 24 14 A V + 0 0 41 1,-0.1 6,-0.2 2,-0.1 670,-0.1 -0.343 37.7 171.8 -68.7 151.3 23.7 -1.5 39.5 25 15 A N - 0 0 4 4,-3.6 667,-0.2 669,-0.1 5,-0.2 0.416 45.6-118.8-138.4 -10.0 24.4 2.1 40.1 26 16 A G S S+ 0 0 1 3,-2.2 4,-0.2 115,-0.1 -2,-0.1 0.441 98.6 73.5 82.3 0.4 21.2 3.6 41.4 27 17 A V S S- 0 0 54 2,-0.4 3,-0.1 18,-0.0 -1,-0.1 0.811 121.9 -14.4-107.6 -64.6 20.9 6.0 38.5 28 18 A D S S+ 0 0 11 1,-0.3 17,-3.0 16,-0.1 2,-0.4 0.410 135.9 51.2-122.7 -4.9 19.9 4.1 35.3 29 19 A I E S+A 44 0A 3 15,-0.2 -4,-3.6 2,-0.0 -3,-2.2 -0.943 79.6 126.7-131.2 112.8 20.6 0.5 36.5 30 20 A A E -A 43 0A 0 13,-1.8 13,-3.6 -2,-0.4 2,-0.5 -0.992 60.8 -99.4-159.5 160.8 19.0 -0.3 39.9 31 21 A Y E -A 42 0A 105 109,-0.4 109,-2.5 -2,-0.3 11,-0.3 -0.780 50.0-176.0 -82.9 129.7 16.8 -2.6 42.0 32 22 A I E -AB 41 139A 0 9,-3.0 9,-2.1 -2,-0.5 2,-0.4 -0.792 20.5-142.9-126.7 168.9 13.4 -1.1 42.3 33 23 A K E - B 0 138A 48 105,-1.6 105,-2.0 -2,-0.3 6,-0.0 -0.999 12.9-137.2-134.1 137.1 10.0 -1.7 44.0 34 24 A I 0 0 14 -2,-0.4 103,-0.1 103,-0.2 100,-0.1 -0.839 360.0 360.0 -95.3 117.8 6.5 -1.2 42.8 35 25 A P 0 0 80 0, 0.0 -1,-0.0 0, 0.0 101,-0.0 -0.161 360.0 360.0 -60.3 360.0 4.2 0.4 45.4 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 0 244 0, 0.0 2,-0.3 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 123.7 4.8 -6.4 49.2 38 30 A M - 0 0 35 3,-0.0 21,-0.1 0, 0.0 3,-0.0 -0.989 360.0 -98.1-163.4 161.6 7.4 -7.7 46.7 39 31 A Q - 0 0 152 -2,-0.3 -7,-0.1 1,-0.1 0, 0.0 -0.766 53.1-101.4 -86.9 132.2 11.1 -8.7 46.1 40 32 A P - 0 0 39 0, 0.0 2,-0.4 0, 0.0 -7,-0.2 -0.245 39.9-153.1 -54.2 135.3 13.2 -5.9 44.6 41 33 A V E -A 32 0A 13 -9,-2.1 -9,-3.0 -11,-0.0 2,-0.5 -0.909 17.8-113.7-117.9 143.2 13.8 -6.3 40.9 42 34 A K E +A 31 0A 22 -2,-0.4 -11,-0.3 -11,-0.3 2,-0.3 -0.612 44.2 177.2 -75.5 119.9 16.7 -5.1 38.7 43 35 A A E -A 30 0A 0 -13,-3.6 -13,-1.8 -2,-0.5 2,-0.4 -0.776 21.7-137.2-123.1 166.8 15.4 -2.5 36.2 44 36 A F E -AC 29 52A 0 8,-2.4 8,-3.1 -2,-0.3 2,-1.0 -0.987 7.5-143.3-130.0 132.7 16.9 -0.3 33.5 45 37 A K E + C 0 51A 43 -17,-3.0 6,-0.2 -2,-0.4 -30,-0.1 -0.794 22.4 173.8 -95.6 98.0 16.2 3.3 32.8 46 38 A I E - 0 0 0 -2,-1.0 -31,-2.7 4,-0.6 2,-0.3 0.710 67.3 -5.3 -78.3 -21.7 16.4 3.6 29.0 47 39 A H E > S- C 0 50A 38 3,-1.3 3,-2.0 -33,-0.2 -1,-0.1 -0.965 97.2 -59.9-161.4 165.7 15.2 7.2 28.9 48 40 A N T 3 S+ 0 0 77 -2,-0.3 103,-0.1 1,-0.3 3,-0.1 -0.353 123.1 2.0 -55.1 130.1 13.9 10.0 31.1 49 41 A K T 3 S+ 0 0 38 101,-0.2 104,-2.3 1,-0.1 103,-1.9 0.512 113.9 103.1 68.5 7.8 10.7 8.9 32.8 50 42 A I E < +Cd 47 153A 0 -3,-2.0 -3,-1.3 102,-0.2 -4,-0.6 -0.968 45.6 179.5-129.7 121.9 10.9 5.5 31.2 51 43 A W E -Cd 45 154A 0 102,-2.4 104,-2.7 -2,-0.4 2,-0.5 -0.857 15.1-148.8-118.7 152.9 12.0 2.2 32.8 52 44 A V E -Cd 44 155A 0 -8,-3.1 -8,-2.4 -2,-0.3 104,-0.2 -0.981 5.4-167.4-123.7 125.1 12.3 -1.4 31.6 53 45 A I E - d 0 156A 1 102,-3.0 2,-2.5 -2,-0.5 104,-1.1 -0.889 9.5-157.2-114.4 101.5 11.8 -4.4 33.8 54 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 102,-0.1 -0.237 60.4 100.3 -72.4 51.4 13.0 -7.6 32.1 55 47 A E S S- 0 0 39 -2,-2.5 102,-1.6 102,-0.0 2,-0.1 -0.951 82.3 -95.0-135.8 154.4 10.8 -9.9 34.3 56 48 A R - 0 0 13 24,-0.4 2,-1.1 -2,-0.3 103,-0.2 -0.449 52.1-104.3 -63.7 140.0 7.4 -11.7 33.9 57 49 A D S S+ 0 0 1 101,-0.9 103,-0.2 100,-0.4 -1,-0.1 -0.569 70.6 131.8 -77.8 98.7 4.7 -9.5 35.3 58 50 A T + 0 0 47 -2,-1.1 -1,-0.2 7,-0.1 -2,-0.1 -0.055 64.6 63.6-129.2 28.6 3.7 -10.9 38.7 59 51 A F S S+ 0 0 53 5,-0.1 6,-0.1 -21,-0.1 -2,-0.1 0.728 88.1 57.4-119.6 -45.6 3.8 -7.6 40.6 60 52 A T S S+ 0 0 10 1,-0.2 5,-0.1 4,-0.1 -2,-0.1 0.801 109.5 44.3 -66.2 -31.7 1.1 -5.3 39.3 61 53 A N > - 0 0 34 3,-0.1 3,-1.5 1,-0.1 -1,-0.2 -0.961 61.0-158.9-124.0 119.8 -1.8 -7.7 39.9 62 54 A P T 3 S+ 0 0 121 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.510 99.4 55.1 -69.4 -4.9 -2.3 -9.7 43.1 63 55 A E T 3 S+ 0 0 158 1,-0.1 3,-0.1 2,-0.1 -3,-0.0 0.440 110.0 44.4-104.5 -5.7 -4.5 -12.0 41.1 64 56 A E S < S+ 0 0 63 -3,-1.5 -1,-0.1 1,-0.1 -3,-0.1 -0.088 71.8 116.9-127.1 32.8 -1.9 -12.7 38.4 65 57 A G + 0 0 33 -3,-0.2 2,-0.4 -6,-0.1 -7,-0.1 0.358 68.5 70.1 -81.3 6.1 1.1 -13.3 40.7 66 58 A D S S- 0 0 99 2,-0.1 2,-1.2 -3,-0.1 94,-0.2 -0.986 75.9-140.2-128.2 135.0 1.3 -16.8 39.4 67 59 A L + 0 0 45 -2,-0.4 10,-0.1 92,-0.1 -2,-0.0 -0.280 55.1 142.7 -85.8 50.6 2.4 -18.0 36.0 68 60 A N - 0 0 113 -2,-1.2 -2,-0.1 7,-0.0 92,-0.1 -0.824 49.9-138.1-100.5 125.3 -0.3 -20.7 35.9 69 61 A P 0 0 78 0, 0.0 -2,-0.1 0, 0.0 6,-0.0 -0.719 360.0 360.0 -76.2 114.6 -2.3 -21.6 32.8 70 62 A P 0 0 151 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.049 360.0 360.0 -71.1 360.0 -5.9 -22.0 34.0 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 70 A V 0 0 69 0, 0.0 2,-0.3 0, 0.0 284,-0.1 0.000 360.0 360.0 360.0 105.4 -5.9 -16.2 21.0 73 71 A S - 0 0 38 282,-0.2 2,-0.3 90,-0.1 88,-0.1 -0.975 360.0-159.6-161.9 167.9 -3.3 -17.0 23.7 74 72 A Y - 0 0 32 -2,-0.3 88,-2.2 86,-0.0 89,-0.4 -0.955 8.9-156.0-159.8 140.5 -0.0 -18.8 24.4 75 73 A Y + 0 0 83 -2,-0.3 2,-0.1 86,-0.2 86,-0.1 -0.935 24.5 148.4-127.2 144.5 1.7 -20.1 27.6 76 74 A D > - 0 0 50 84,-0.5 3,-1.2 -2,-0.4 -2,-0.0 -0.540 16.8-172.5-171.1 97.8 5.3 -20.9 28.7 77 75 A S T 3 S+ 0 0 76 1,-0.3 -10,-0.1 -2,-0.1 -9,-0.0 0.582 86.5 63.4 -73.9 -9.2 6.3 -20.4 32.3 78 76 A T T > S+ 0 0 87 3,-0.0 3,-0.8 2,-0.0 4,-0.3 0.607 78.7 109.8 -88.7 -14.2 9.9 -21.0 31.4 79 77 A Y T < S+ 0 0 6 -3,-1.2 -23,-0.1 1,-0.2 -3,-0.1 -0.378 85.2 8.3 -66.4 138.5 10.1 -17.9 29.2 80 78 A L T 3 S+ 0 0 2 -2,-0.1 -24,-0.4 -25,-0.1 -1,-0.2 0.883 94.8 116.0 59.3 43.4 12.1 -15.0 30.6 81 79 A S < + 0 0 68 -3,-0.8 2,-0.2 -26,-0.1 -2,-0.1 0.690 58.5 65.2-109.9 -30.6 13.5 -17.1 33.4 82 80 A T S > S- 0 0 63 -4,-0.3 4,-1.7 1,-0.1 3,-0.3 -0.602 84.3-120.9 -93.9 158.0 17.3 -17.2 32.6 83 81 A D H > S+ 0 0 77 1,-0.2 4,-2.1 -2,-0.2 5,-0.2 0.797 111.4 60.8 -68.4 -29.9 19.5 -14.1 32.5 84 82 A N H > S+ 0 0 135 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.883 106.6 46.8 -62.6 -39.0 20.4 -14.7 28.9 85 83 A E H > S+ 0 0 54 -3,-0.3 4,-2.8 2,-0.2 -2,-0.2 0.885 110.8 51.3 -68.6 -40.8 16.7 -14.2 28.0 86 84 A K H X S+ 0 0 21 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.841 110.7 49.2 -66.3 -33.6 16.4 -11.1 30.2 87 85 A D H X S+ 0 0 34 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.834 113.4 46.5 -72.6 -33.7 19.5 -9.7 28.4 88 86 A N H X S+ 0 0 37 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.850 111.4 51.3 -75.9 -36.1 17.9 -10.5 25.0 89 87 A Y H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.935 111.2 48.9 -60.7 -48.3 14.5 -9.1 26.1 90 88 A L H X S+ 0 0 1 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.904 113.6 44.3 -60.7 -45.9 16.3 -5.9 27.2 91 89 A K H X S+ 0 0 51 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.796 112.1 54.7 -71.3 -28.4 18.3 -5.5 24.0 92 90 A G H X S+ 0 0 0 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.891 108.4 47.0 -70.8 -41.1 15.2 -6.3 21.9 93 91 A V H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.916 111.7 49.8 -68.3 -43.8 13.0 -3.6 23.5 94 92 A T H X S+ 0 0 6 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.843 108.8 54.7 -62.9 -33.3 15.7 -0.9 23.1 95 93 A K H X S+ 0 0 0 -4,-1.3 4,-1.6 1,-0.2 -1,-0.2 0.852 106.8 50.1 -68.0 -35.5 16.1 -1.9 19.5 96 94 A L H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.848 107.4 54.0 -72.9 -35.0 12.3 -1.4 18.9 97 95 A F H X S+ 0 0 0 -4,-1.8 4,-3.1 2,-0.2 -2,-0.2 0.904 109.4 47.8 -62.8 -43.1 12.4 2.0 20.5 98 96 A E H X S+ 0 0 12 -4,-1.7 4,-0.6 2,-0.2 -2,-0.2 0.849 111.6 50.7 -67.6 -34.7 15.2 3.1 18.1 99 97 A R H < S+ 0 0 1 -4,-1.6 3,-0.3 2,-0.2 -2,-0.2 0.894 114.1 44.2 -68.0 -40.6 13.3 1.7 15.2 100 98 A I H >< S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.2 6,-0.4 0.918 113.4 50.5 -67.6 -43.3 10.2 3.6 16.3 101 99 A Y H 3< S+ 0 0 10 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.588 94.8 74.4 -72.4 -9.8 12.3 6.7 17.0 102 100 A S T 3< S+ 0 0 36 -4,-0.6 2,-0.3 -3,-0.3 -1,-0.3 0.569 90.3 70.1 -79.3 -8.7 13.8 6.4 13.5 103 101 A T S <> S- 0 0 14 -3,-1.5 4,-1.9 -4,-0.2 5,-0.1 -0.800 85.9-125.9-107.7 152.8 10.5 7.6 12.0 104 102 A D H > S+ 0 0 74 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 0.908 112.8 49.8 -59.3 -44.0 9.1 11.2 12.3 105 103 A L H > S+ 0 0 3 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.889 109.8 51.0 -63.6 -40.6 5.8 9.9 13.7 106 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.5 2,-0.2 5,-0.2 0.849 107.1 53.6 -67.1 -35.7 7.7 7.8 16.3 107 105 A R H X S+ 0 0 6 -4,-1.9 4,-1.9 -7,-0.2 -1,-0.2 0.911 111.1 45.8 -64.6 -43.6 9.8 10.8 17.4 108 106 A M H X S+ 0 0 11 -4,-1.9 4,-2.6 2,-0.2 303,-0.3 0.914 113.6 49.5 -64.6 -44.5 6.6 12.9 18.0 109 107 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.944 113.2 44.5 -61.2 -51.3 4.9 10.1 19.9 110 108 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.859 113.1 52.4 -63.1 -36.6 7.8 9.3 22.2 111 109 A T H X S+ 0 0 10 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.939 108.8 49.4 -63.1 -47.7 8.3 13.1 22.8 112 110 A S H X S+ 0 0 1 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.867 110.3 52.7 -58.6 -38.4 4.7 13.5 23.8 113 111 A I H >< S+ 0 0 0 -4,-2.0 3,-0.6 2,-0.2 -1,-0.2 0.921 108.0 48.6 -64.6 -46.6 5.0 10.5 26.1 114 112 A V H 3< S+ 0 0 16 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.898 112.6 48.1 -62.8 -41.3 8.0 11.9 28.0 115 113 A R H 3< S+ 0 0 32 -4,-2.1 2,-2.0 1,-0.2 -1,-0.2 0.652 89.2 92.4 -72.6 -15.2 6.4 15.3 28.5 116 114 A G << + 0 0 0 -4,-0.7 -1,-0.2 -3,-0.6 3,-0.1 -0.305 59.0 175.3 -81.5 56.8 3.2 13.6 29.7 117 115 A I - 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0 0 11 -3,-1.2 2,-0.7 -4,-0.3 -1,-0.2 -0.921 58.6-172.6-132.8 108.9 18.2 41.6 6.2 797 414 B T E -Z 758 0K 85 -39,-2.0 -39,-2.4 -2,-0.4 2,-0.1 -0.874 25.8-134.9-100.5 109.3 19.3 45.0 7.5 798 415 B K E Z 757 0K 124 -2,-0.7 -41,-0.2 -41,-0.2 -43,-0.1 -0.396 360.0 360.0 -68.6 134.0 22.9 45.7 6.3 799 416 B L 0 0 74 -43,-3.0 -43,-0.4 -2,-0.1 -1,-0.1 -0.541 360.0 360.0-108.9 360.0 25.2 47.1 8.9