==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-APR-12 4EL4 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR E.A.STURA,L.VERA,D.PTCHELKINE,V.DIVE . 425 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18889.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 63.8 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 . 1 0.2 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 . 42 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 24.7 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 0 3 0 0 0 1 0 0 1 0 0 0 0 1 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 0 204 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.9 -11.9 12.7 8.5 2 2 A P - 0 0 67 0, 0.0 3,-0.1 0, 0.0 94,-0.1 -0.219 360.0-136.0 -63.2 151.3 -10.6 9.2 7.8 3 3 A F S S+ 0 0 6 1,-0.2 2,-0.6 89,-0.1 93,-0.0 0.834 99.3 46.7 -68.6 -38.0 -6.9 8.4 8.3 4 4 A V - 0 0 0 1,-0.2 -1,-0.2 88,-0.1 35,-0.1 -0.928 67.6-169.6-113.7 109.0 -6.7 6.6 5.0 5 5 A N S S+ 0 0 134 -2,-0.6 2,-0.4 33,-0.5 -1,-0.2 0.880 70.8 61.2 -65.8 -35.8 -8.4 8.5 2.2 6 6 A K - 0 0 80 32,-0.2 2,-1.5 1,-0.1 -1,-0.1 -0.783 67.8-148.7-106.5 132.5 -8.2 5.6 -0.2 7 7 A Q - 0 0 127 -2,-0.4 82,-0.1 85,-0.0 -1,-0.1 -0.602 37.1-157.8 -89.4 75.1 -9.9 2.2 0.1 8 8 A F - 0 0 6 -2,-1.5 2,-0.4 80,-0.1 84,-0.1 -0.179 13.6-153.0 -56.5 143.2 -7.1 0.4 -1.8 9 9 A N > - 0 0 73 1,-0.1 3,-2.0 79,-0.1 76,-0.1 -0.927 23.9-125.4-107.0 146.6 -7.5 -2.9 -3.5 10 10 A Y T 3 S+ 0 0 19 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.847 110.5 51.8 -60.3 -33.2 -4.4 -5.0 -3.8 11 11 A K T 3 S+ 0 0 153 70,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.305 76.8 127.1 -89.7 9.0 -4.9 -5.3 -7.6 12 12 A D S < S- 0 0 43 -3,-2.0 3,-0.1 1,-0.1 -4,-0.0 -0.435 73.1 -98.3 -61.1 137.3 -5.3 -1.5 -8.1 13 13 A P - 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.240 39.2-102.9 -62.0 144.6 -2.8 -0.6 -10.8 14 14 A V + 0 0 64 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.360 35.3 178.3 -64.0 146.3 0.5 0.9 -9.8 15 15 A N - 0 0 58 4,-3.1 5,-0.2 -3,-0.1 -1,-0.1 0.393 42.1-120.4-127.8 -4.1 0.8 4.7 -10.2 16 16 A G S S+ 0 0 5 3,-2.1 4,-0.2 123,-0.2 -2,-0.1 0.553 99.1 65.9 74.8 6.5 4.3 5.3 -8.9 17 17 A V S S- 0 0 87 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.659 122.6 -7.8-119.7 -69.2 3.0 7.7 -6.2 18 18 A D S S+ 0 0 29 1,-0.2 19,-2.7 18,-0.1 2,-0.4 0.465 136.9 47.9-113.6 -4.0 0.8 5.9 -3.6 19 19 A I E S+A 36 0A 8 17,-0.2 -4,-3.1 2,-0.0 -3,-2.1 -0.965 85.7 135.6-128.1 114.3 0.6 2.5 -5.3 20 20 A A E -A 35 0A 1 15,-2.3 15,-2.7 -2,-0.4 2,-0.4 -1.000 59.4-108.2-156.9 151.8 4.1 1.5 -6.3 21 21 A Y E +A 34 0A 105 -2,-0.3 117,-2.7 117,-0.3 2,-0.3 -0.757 51.1 178.2 -80.4 134.6 6.8 -1.1 -6.5 22 22 A I E -AB 33 137A 0 11,-2.5 11,-2.6 -2,-0.4 2,-0.3 -0.891 25.6-147.2-135.1 162.2 9.5 -0.2 -4.0 23 23 A K E - B 0 136A 35 113,-2.4 113,-2.7 -2,-0.3 6,-0.0 -0.964 20.6-129.2-126.9 152.1 12.7 -1.4 -2.6 24 24 A I > - 0 0 1 -2,-0.3 3,-1.8 111,-0.2 4,-0.3 -0.899 29.2-132.5-100.3 118.9 14.0 -1.0 0.9 25 25 A P T 3 S+ 0 0 45 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.753 93.5 25.5 -59.5 -37.3 17.5 0.5 0.4 26 26 A N T 3 S+ 0 0 71 1,-0.2 3,-0.1 106,-0.1 106,-0.1 0.149 84.0 100.5-121.8 35.7 19.5 -1.7 2.7 27 27 A A S < S- 0 0 22 -3,-1.8 2,-0.2 1,-0.4 -1,-0.2 0.534 91.8-130.5 -67.1 -13.1 17.6 -4.8 2.9 28 28 A G - 0 0 39 -3,-0.4 -1,-0.4 -4,-0.3 2,-0.2 -0.575 63.2 -0.4 87.1-160.1 20.3 -5.7 0.4 29 29 A Q S S+ 0 0 188 -2,-0.2 2,-0.3 -3,-0.1 -3,-0.0 -0.449 79.8 147.7 -67.2 133.0 19.3 -7.2 -2.9 30 30 A M - 0 0 15 -2,-0.2 3,-0.1 3,-0.0 -2,-0.1 -0.984 48.7-109.5-151.8 154.9 15.6 -7.8 -3.2 31 31 A Q - 0 0 162 -2,-0.3 -9,-0.1 1,-0.1 0, 0.0 -0.613 54.2 -90.0 -74.5 148.1 13.0 -7.8 -6.0 32 32 A P - 0 0 41 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.279 43.3-149.2 -56.9 146.4 10.7 -4.8 -5.9 33 33 A V E -A 22 0A 12 -11,-2.6 -11,-2.5 -3,-0.1 2,-0.4 -0.926 19.1-108.4-120.4 147.0 7.6 -5.3 -3.8 34 34 A K E +A 21 0A 17 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.584 45.8 178.0 -74.1 129.7 4.1 -3.8 -4.3 35 35 A A E -A 20 0A 0 -15,-2.7 -15,-2.3 -2,-0.4 2,-0.4 -0.904 21.5-144.1-138.4 158.6 3.4 -1.2 -1.6 36 36 A F E -AC 19 44A 0 8,-2.4 8,-2.8 -2,-0.3 2,-0.9 -0.989 9.3-144.4-132.8 124.5 0.6 1.2 -0.7 37 37 A K E + C 0 43A 52 -19,-2.7 6,-0.3 -2,-0.4 3,-0.1 -0.789 22.1 175.8 -90.2 106.4 1.0 4.7 0.9 38 38 A I E - 0 0 7 4,-1.3 -33,-0.5 -2,-0.9 2,-0.3 0.706 64.3 -4.6 -89.2 -16.9 -2.0 5.0 3.2 39 39 A H E > S- C 0 42A 55 3,-1.5 3,-2.6 -35,-0.1 -1,-0.2 -0.970 98.8 -59.5-163.2 158.9 -1.2 8.3 4.7 40 40 A N T 3 S+ 0 0 88 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.273 125.1 2.7 -43.9 128.0 1.6 10.9 4.7 41 41 A K T 3 S+ 0 0 48 107,-0.2 109,-2.3 1,-0.1 110,-2.0 0.420 113.9 101.3 74.1 2.4 4.8 9.2 5.9 42 42 A I E < +Cd 39 151A 0 -3,-2.6 -3,-1.5 108,-0.2 -4,-1.3 -0.963 44.1 176.2-131.5 123.2 3.1 5.8 6.2 43 43 A W E -Cd 37 152A 0 108,-2.6 110,-2.3 -2,-0.5 2,-0.4 -0.847 17.6-148.0-120.5 156.4 3.3 2.8 3.9 44 44 A V E -Cd 36 153A 0 -8,-2.8 -8,-2.4 -2,-0.3 110,-0.2 -0.987 6.5-169.3-123.2 126.4 1.9 -0.8 4.0 45 45 A I E - d 0 154A 0 108,-3.1 2,-2.3 -2,-0.4 110,-0.9 -0.939 11.9-154.8-113.4 105.6 3.8 -3.7 2.3 46 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.372 59.2 103.0 -81.6 63.3 1.5 -6.7 2.3 47 47 A E E S- 0 0 35 -2,-2.3 108,-1.9 -14,-0.1 2,-0.2 -0.973 81.7 -97.4-135.5 153.8 4.4 -9.2 2.2 48 48 A R E - d 0 155A 12 30,-0.4 2,-1.4 -2,-0.3 109,-0.2 -0.513 50.6-107.4 -64.5 138.4 6.0 -11.5 4.7 49 49 A D + 0 0 0 106,-0.9 109,-0.2 107,-0.7 4,-0.1 -0.572 65.2 140.4 -78.7 89.4 9.1 -9.7 6.0 50 50 A T + 0 0 46 -2,-1.4 -1,-0.2 7,-0.1 6,-0.1 0.110 68.3 64.6-103.5 22.8 12.1 -11.5 4.4 51 51 A F S S+ 0 0 29 1,-0.0 -2,-0.1 -21,-0.0 6,-0.1 0.748 82.1 60.8-117.6 -38.8 13.8 -8.1 4.0 52 52 A T S S+ 0 0 15 1,-0.2 5,-0.1 4,-0.1 -2,-0.1 0.765 108.6 41.3 -74.6 -24.4 14.6 -6.3 7.2 53 53 A N > - 0 0 48 3,-0.3 3,-2.0 -4,-0.1 -1,-0.2 -0.985 66.2-152.4-129.4 119.4 17.0 -9.0 8.6 54 54 A P T 3 S+ 0 0 109 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.774 100.6 52.2 -54.1 -34.3 19.5 -10.8 6.4 55 55 A E T 3 S+ 0 0 170 1,-0.2 3,-0.1 2,-0.1 2,-0.1 0.406 103.7 60.2 -87.9 2.3 19.3 -13.9 8.6 56 56 A E < + 0 0 72 -3,-2.0 -3,-0.3 1,-0.1 -1,-0.2 -0.478 64.0 125.7-127.4 63.8 15.5 -14.0 8.4 57 57 A G + 0 0 45 -3,-0.4 2,-0.3 -6,-0.1 -7,-0.1 0.238 59.6 56.0-109.9 8.8 15.0 -14.5 4.7 58 58 A D - 0 0 89 -3,-0.1 100,-0.2 -9,-0.1 -1,-0.1 -0.994 58.2-151.2-147.6 152.5 12.9 -17.6 4.7 59 59 A L + 0 0 30 -2,-0.3 15,-0.2 16,-0.1 17,-0.1 0.411 46.3 131.9-101.2 -1.5 9.6 -18.7 6.1 60 60 A N - 0 0 90 15,-0.1 -2,-0.1 1,-0.1 98,-0.0 -0.238 49.7-136.8 -63.9 144.9 9.9 -22.5 6.5 61 61 A P + 0 0 60 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.856 47.6 127.0 -63.3 -50.6 8.9 -24.0 9.8 62 62 A P - 0 0 72 0, 0.0 2,-2.0 0, 0.0 3,-0.1 0.789 65.7 -57.4 -44.0-167.7 11.3 -26.7 11.1 63 63 A P + 0 0 104 0, 0.0 3,-0.2 0, 0.0 0, 0.0 -0.409 65.8 129.6 -84.7 67.6 13.3 -27.6 14.1 64 64 A E S S- 0 0 130 -2,-2.0 2,-0.2 1,-0.7 3,-0.1 0.281 101.7 -82.5 -74.9 5.0 15.6 -24.8 15.0 65 65 A A - 0 0 49 1,-0.1 -1,-0.7 2,-0.1 0, 0.0 -0.565 37.9 -92.5 112.3 175.3 13.6 -25.9 18.0 66 66 A K S S+ 0 0 162 -2,-0.2 -1,-0.1 -3,-0.2 5,-0.0 -0.031 72.5 161.4-106.9 24.7 10.1 -25.0 19.1 67 67 A Q + 0 0 116 1,-0.2 -2,-0.1 -3,-0.1 -3,-0.0 0.467 50.9 36.8 -48.1-174.2 11.6 -22.2 21.2 68 68 A V S S- 0 0 91 1,-0.2 2,-5.0 3,-0.0 -1,-0.2 0.374 93.9-141.0 54.2 -6.0 9.9 -19.1 22.6 69 69 A P S S+ 0 0 44 0, 0.0 2,-1.0 0, 0.0 -1,-0.2 -0.002 86.4 83.4 29.1 -28.5 7.3 -21.9 22.8 70 70 A V + 0 0 18 -2,-5.0 2,-0.3 2,-0.0 349,-0.1 -0.836 68.7 110.4 -88.8 104.6 4.9 -19.2 21.9 71 71 A S - 0 0 2 -2,-1.0 2,-0.3 2,-0.0 302,-0.1 -0.950 46.7-155.5-166.7 162.6 5.3 -19.2 18.1 72 72 A Y - 0 0 46 -2,-0.3 88,-2.5 2,-0.0 89,-0.4 -0.946 8.6-161.1-154.7 128.0 3.4 -20.1 15.0 73 73 A Y B +H 159 0B 66 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.902 24.0 149.6-117.2 139.8 4.5 -21.1 11.5 74 74 A D > - 0 0 50 84,-0.5 3,-1.5 -2,-0.4 -14,-0.1 -0.623 21.5-165.7-162.6 101.0 2.9 -21.2 8.2 75 75 A S T 3 S+ 0 0 43 1,-0.3 -16,-0.1 -2,-0.2 -15,-0.1 0.650 87.7 56.8 -63.3 -18.6 5.1 -20.6 5.2 76 76 A T T > S+ 0 0 83 -17,-0.1 3,-1.1 3,-0.0 -1,-0.3 0.583 75.9 116.6 -90.7 -13.3 2.1 -20.1 2.9 77 77 A Y T < S+ 0 0 6 -3,-1.5 -29,-0.1 1,-0.2 -3,-0.1 -0.374 84.9 8.9 -62.1 134.3 0.4 -17.2 4.8 78 78 A L T 3 S+ 0 0 2 -31,-0.1 -30,-0.4 -2,-0.1 -1,-0.2 0.831 93.1 116.4 68.8 37.2 0.2 -14.0 2.9 79 79 A S < + 0 0 70 -3,-1.1 2,-0.3 -32,-0.1 -2,-0.1 0.567 59.3 70.6-106.8 -12.1 1.4 -15.5 -0.4 80 80 A T S > S- 0 0 67 -4,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.721 82.3-120.2-110.2 156.7 -1.7 -14.9 -2.5 81 81 A D H > S+ 0 0 77 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.869 113.6 54.2 -59.5 -38.7 -3.3 -11.8 -3.9 82 82 A N H > S+ 0 0 113 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.921 109.5 47.5 -64.8 -42.0 -6.5 -12.4 -2.0 83 83 A E H > S+ 0 0 50 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.906 112.1 50.0 -61.3 -41.2 -4.6 -12.6 1.3 84 84 A K H X S+ 0 0 21 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.902 110.1 50.3 -68.5 -37.5 -2.7 -9.4 0.4 85 85 A D H X S+ 0 0 32 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.940 113.2 45.5 -62.2 -44.8 -5.9 -7.6 -0.4 86 86 A N H X S+ 0 0 34 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.808 110.8 54.3 -72.6 -26.2 -7.4 -8.7 2.9 87 87 A Y H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.947 109.6 47.0 -65.8 -47.1 -4.2 -7.8 4.7 88 88 A L H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.901 114.7 46.6 -64.3 -42.7 -4.3 -4.2 3.3 89 89 A K H X S+ 0 0 56 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.904 113.4 49.0 -66.5 -40.3 -8.0 -3.9 4.2 90 90 A G H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.933 112.1 47.0 -65.2 -47.5 -7.5 -5.2 7.7 91 91 A V H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 5,-0.2 0.930 112.1 51.4 -59.7 -45.5 -4.6 -3.0 8.4 92 92 A T H X S+ 0 0 7 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.927 108.8 51.0 -55.4 -46.1 -6.5 0.0 7.1 93 93 A K H X S+ 0 0 17 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.892 109.3 50.6 -63.1 -38.7 -9.5 -0.8 9.3 94 94 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.914 108.3 51.7 -67.8 -40.8 -7.3 -1.0 12.4 95 95 A F H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.922 111.7 48.1 -59.2 -41.0 -5.7 2.4 11.6 96 96 A E H X S+ 0 0 14 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.919 110.4 51.1 -66.5 -39.7 -9.2 3.9 11.3 97 97 A R H < S+ 0 0 8 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.943 114.6 44.0 -63.0 -45.9 -10.3 2.2 14.6 98 98 A I H >< S+ 0 0 0 -4,-2.7 3,-1.7 1,-0.2 6,-0.5 0.948 113.5 49.6 -59.6 -50.5 -7.2 3.7 16.3 99 99 A Y H 3< S+ 0 0 60 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.739 97.7 70.0 -64.7 -22.5 -7.6 7.1 14.7 100 100 A S T 3< S+ 0 0 46 -4,-1.7 2,-0.3 -5,-0.2 -1,-0.3 0.448 91.2 72.7 -78.6 0.9 -11.3 7.2 15.7 101 101 A T S <> S- 0 0 18 -3,-1.7 4,-2.4 -4,-0.1 5,-0.2 -0.859 86.5-127.4-108.5 150.7 -10.2 7.6 19.3 102 102 A D H > S+ 0 0 104 -2,-0.3 4,-2.4 1,-0.2 5,-0.1 0.919 112.2 51.7 -62.7 -37.9 -8.7 10.9 20.7 103 103 A L H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.898 110.7 47.4 -63.9 -42.5 -5.8 8.9 22.0 104 104 A G H > S+ 0 0 0 -6,-0.5 4,-2.8 2,-0.2 5,-0.2 0.860 109.9 52.5 -68.4 -36.8 -5.1 7.3 18.6 105 105 A R H X S+ 0 0 102 -4,-2.4 4,-2.1 -7,-0.3 -2,-0.2 0.919 111.2 48.4 -62.1 -41.9 -5.4 10.6 16.8 106 106 A M H X S+ 0 0 52 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.948 113.7 45.7 -61.4 -50.1 -2.8 12.0 19.2 107 107 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.928 113.9 47.4 -61.3 -47.7 -0.5 9.0 18.7 108 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.870 111.0 52.3 -64.9 -35.7 -0.8 8.9 14.9 109 109 A T H X S+ 0 0 35 -4,-2.1 4,-2.5 -5,-0.2 -1,-0.2 0.937 109.5 49.1 -63.5 -44.4 -0.2 12.7 14.8 110 110 A S H X S+ 0 0 14 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.891 111.0 51.2 -58.8 -40.7 2.9 12.3 16.9 111 111 A I H >< S+ 0 0 0 -4,-2.4 3,-0.6 2,-0.2 -2,-0.2 0.938 109.9 48.0 -63.0 -46.2 4.1 9.5 14.5 112 112 A V H 3< S+ 0 0 23 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.883 114.2 46.9 -63.9 -37.1 3.5 11.6 11.4 113 113 A R H 3< S+ 0 0 153 -4,-2.5 2,-1.6 1,-0.2 -1,-0.2 0.658 90.4 90.2 -72.9 -14.6 5.4 14.6 12.9 114 114 A G << + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.6 3,-0.1 -0.192 58.5 174.1 -85.1 48.8 8.2 12.3 14.1 115 115 A I - 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