==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 16-JAN-06 2FPQ . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN D LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR J.W.ARNDT,Q.CHAI,T.CHRISTIAN,R.C.STEVENS . 414 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18696.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 62.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 29 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 23.2 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 0 0 0 2 0 0 0 1 2 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 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 0 PARALLEL BRIDGES PER LADDER . 4 4 3 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 ANTIPARALLEL BRIDGES PER LADDER . 3 1 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 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 E 0 0 251 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 147.6 -13.4 -12.3 14.0 2 0 A F - 0 0 76 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.956 360.0 -88.6-132.6 139.2 -11.1 -10.2 16.0 3 1 A M - 0 0 116 -2,-0.3 2,-0.4 1,-0.1 107,-0.2 -0.266 49.6-171.4 -52.2 125.3 -10.9 -6.3 16.3 4 2 A T - 0 0 62 105,-0.1 102,-0.1 106,-0.0 103,-0.1 -0.979 20.8-138.4-130.2 122.4 -8.6 -4.9 13.6 5 3 A W - 0 0 69 -2,-0.4 2,-0.1 101,-0.3 95,-0.1 -0.603 34.7-116.1 -74.8 132.6 -7.3 -1.4 13.1 6 4 A P - 0 0 97 0, 0.0 2,-0.5 0, 0.0 37,-0.2 -0.381 18.6-145.1 -71.6 147.6 -7.4 -0.4 9.4 7 5 A V - 0 0 22 35,-0.1 2,-0.3 -2,-0.1 35,-0.2 -0.986 17.5-141.2-115.3 121.9 -4.2 0.3 7.5 8 6 A K - 0 0 97 33,-2.7 2,-0.3 -2,-0.5 85,-0.0 -0.660 7.8-129.9 -87.4 137.4 -4.5 3.0 4.9 9 7 A D + 0 0 104 -2,-0.3 2,-0.3 84,-0.0 81,-0.1 -0.664 32.3 174.0 -82.1 142.3 -2.8 3.0 1.5 10 8 A F - 0 0 5 -2,-0.3 2,-0.4 76,-0.1 83,-0.1 -0.976 27.7-140.4-142.0 151.6 -0.8 6.0 0.4 11 9 A N > - 0 0 71 -2,-0.3 3,-2.3 1,-0.1 75,-0.1 -0.904 28.2-125.2-102.8 140.7 1.5 7.2 -2.4 12 10 A Y T 3 S+ 0 0 18 -2,-0.4 -1,-0.1 1,-0.3 71,-0.1 0.870 112.1 55.1 -49.1 -39.7 4.4 9.3 -1.4 13 11 A S T 3 S+ 0 0 99 69,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.492 76.7 123.1 -75.1 -0.2 3.2 11.9 -3.9 14 12 A D S < S- 0 0 43 -3,-2.3 3,-0.1 1,-0.1 -4,-0.0 -0.408 70.2-107.2 -67.8 140.3 -0.3 12.2 -2.4 15 13 A P - 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.280 33.5 -97.1 -68.5 148.6 -1.0 15.8 -1.4 16 14 A V - 0 0 75 1,-0.1 6,-0.2 -3,-0.1 23,-0.0 -0.311 38.8-176.9 -56.2 147.1 -1.0 17.0 2.3 17 15 A N - 0 0 70 4,-2.4 5,-0.1 -3,-0.1 -1,-0.1 0.261 42.1-113.5-139.6 6.1 -4.6 17.1 3.5 18 16 A D S S+ 0 0 136 3,-1.0 4,-0.1 1,-0.2 -2,-0.1 0.655 103.9 63.0 67.6 16.9 -4.4 18.4 7.1 19 17 A N S S- 0 0 105 2,-0.4 -1,-0.2 21,-0.0 3,-0.1 0.453 120.2 -7.0-129.4 -80.2 -5.6 15.0 8.4 20 18 A D S S+ 0 0 11 1,-0.2 20,-2.8 19,-0.1 2,-0.4 0.328 126.1 58.1-114.0 7.7 -3.4 12.0 7.7 21 19 A I E S+A 39 0A 4 18,-0.2 -4,-2.4 2,-0.0 -3,-1.0 -0.933 73.5 146.5-137.6 117.2 -0.7 13.5 5.5 22 20 A L E -A 38 0A 10 16,-1.9 16,-2.9 -2,-0.4 2,-0.5 -0.873 51.3-108.5-142.8 161.6 1.1 16.3 7.1 23 21 A Y E -AB 37 141A 73 118,-0.5 118,-2.5 -2,-0.3 2,-0.3 -0.927 41.9-170.4 -97.9 129.9 4.4 18.0 7.4 24 22 A L E -AB 36 140A 0 12,-2.6 12,-2.7 -2,-0.5 2,-0.5 -0.887 21.9-140.9-121.9 143.8 6.0 17.4 10.8 25 23 A R E - B 0 139A 63 114,-2.4 114,-0.6 -2,-0.3 8,-0.1 -0.935 19.0-177.0-101.0 124.6 9.0 18.8 12.6 26 24 A I > - 0 0 5 -2,-0.5 3,-1.6 8,-0.3 6,-0.2 -0.845 6.3-175.6-124.1 91.9 10.9 16.1 14.5 27 25 A P T 3 S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 111,-0.0 0.742 77.1 73.0 -63.8 -21.7 13.7 17.7 16.4 28 26 A Q T 3 S+ 0 0 57 1,-0.2 2,-1.2 2,-0.1 3,-0.1 0.759 82.3 80.1 -64.2 -25.5 15.1 14.3 17.6 29 27 A N X + 0 0 5 -3,-1.6 3,-0.9 1,-0.2 25,-0.2 -0.688 59.0 179.4 -87.1 92.7 16.3 13.8 14.0 30 28 A K T 3 S+ 0 0 102 23,-1.3 24,-0.2 -2,-1.2 -1,-0.2 0.660 75.0 66.4 -68.2 -17.5 19.5 15.8 13.9 31 29 A L T 3 S+ 0 0 51 22,-0.9 2,-0.5 1,-0.2 -1,-0.2 0.814 104.5 45.2 -75.9 -29.3 20.1 14.8 10.3 32 30 A I < + 0 0 31 -3,-0.9 -6,-0.2 21,-0.2 -1,-0.2 -0.967 56.8 177.1-123.6 123.1 17.0 16.7 9.1 33 31 A T + 0 0 102 -2,-0.5 -1,-0.1 -3,-0.1 -3,-0.1 0.090 62.9 69.8-109.8 16.3 16.4 20.3 10.4 34 32 A T S S- 0 0 69 -8,-0.1 -8,-0.3 -10,-0.1 -10,-0.1 -0.909 94.8 -82.1-131.2 159.4 13.3 21.0 8.3 35 33 A P - 0 0 11 0, 0.0 2,-0.3 0, 0.0 -10,-0.2 -0.270 46.6-153.6 -61.4 150.0 9.8 19.7 8.4 36 34 A V E -A 24 0A 11 -12,-2.7 -12,-2.6 -4,-0.1 2,-0.2 -0.945 20.9 -99.9-130.2 148.9 9.2 16.3 6.6 37 35 A K E -A 23 0A 19 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.506 42.9-175.2 -73.5 133.9 6.2 14.7 5.0 38 36 A A E -A 22 0A 0 -16,-2.9 -16,-1.9 -2,-0.2 2,-0.4 -0.953 14.4-153.7-136.1 150.8 4.4 12.1 7.2 39 37 A F E -AC 21 47A 0 8,-2.3 8,-3.1 -2,-0.3 2,-1.2 -0.989 13.1-141.5-134.9 119.7 1.5 9.6 6.6 40 38 A M E + C 0 46A 22 -20,-2.8 6,-0.2 -2,-0.4 -32,-0.1 -0.712 23.2 174.8 -86.4 97.0 -0.8 8.2 9.3 41 39 A I E S+ 0 0 2 -2,-1.2 -33,-2.7 4,-1.1 2,-0.3 0.789 73.3 5.1 -75.4 -26.2 -1.3 4.7 8.2 42 40 A T E > S- C 0 45A 6 3,-1.2 3,-2.8 -35,-0.2 -1,-0.2 -0.943 110.5 -64.6-149.1 151.6 -3.3 3.7 11.3 43 41 A Q T 3 S- 0 0 88 -2,-0.3 3,-0.1 1,-0.3 -2,-0.1 -0.141 121.7 -1.6 -44.9 122.4 -4.5 6.0 14.1 44 42 A N T 3 S+ 0 0 23 1,-0.1 113,-2.7 113,-0.1 114,-2.2 0.463 108.5 107.3 73.6 9.1 -1.5 7.4 16.0 45 43 A I E < -Cd 42 158A 0 -3,-2.8 -3,-1.2 112,-0.2 -4,-1.1 -0.953 50.1-174.6-121.8 109.0 1.0 5.5 13.8 46 44 A W E -Cd 40 159A 6 112,-2.4 114,-3.0 -2,-0.6 2,-0.5 -0.886 17.3-149.6-113.2 135.1 2.9 7.7 11.4 47 45 A V E -Cd 39 160A 0 -8,-3.1 -8,-2.3 -2,-0.4 114,-0.2 -0.882 11.6-175.2-102.1 131.3 5.3 6.7 8.6 48 46 A I E - d 0 161A 0 112,-3.0 2,-2.7 -2,-0.5 114,-0.7 -0.931 16.9-150.3-128.2 96.0 8.1 9.3 7.8 49 47 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 112,-0.1 -0.383 57.3 109.5 -74.0 70.3 10.1 8.1 4.8 50 48 A E S S- 0 0 22 -2,-2.7 112,-2.4 -14,-0.1 -2,-0.1 -0.981 71.1-105.7-140.1 151.1 13.4 9.8 5.9 51 49 A R - 0 0 9 -2,-0.3 2,-0.3 28,-0.3 113,-0.2 -0.344 39.8-149.1 -68.8 159.8 16.8 8.8 7.1 52 50 A F + 0 0 5 111,-1.8 2,-0.3 -21,-0.1 -23,-0.1 -0.990 26.4 160.2-137.9 144.7 17.5 9.4 10.8 53 51 A S - 0 0 4 -2,-0.3 -23,-1.3 111,-0.2 -22,-0.9 -0.875 20.4-166.6-160.1 132.2 20.4 10.1 13.1 54 52 A S + 0 0 75 -2,-0.3 2,-0.1 -25,-0.2 -25,-0.1 0.311 54.3 123.5 -98.2 7.6 20.4 11.6 16.6 55 53 A D - 0 0 90 1,-0.1 -2,-0.1 4,-0.1 -25,-0.0 -0.387 68.8-126.6 -69.9 149.1 24.2 12.2 16.4 56 54 A T S S+ 0 0 117 1,-0.3 -1,-0.1 -2,-0.1 -3,-0.0 0.880 109.0 26.6 -65.3 -45.2 25.4 15.7 17.0 57 55 A N S S- 0 0 147 2,-0.1 -1,-0.3 0, 0.0 -26,-0.1 -0.757 96.3-161.4-115.9 79.9 27.4 15.8 13.7 58 56 A P + 0 0 41 0, 0.0 2,-0.3 0, 0.0 -5,-0.1 -0.303 19.5 165.2 -79.4 146.8 25.3 13.3 11.7 59 57 A S - 0 0 68 2,-0.1 -4,-0.1 -2,-0.0 -2,-0.1 -0.955 32.4-148.5-153.2 142.0 26.6 11.5 8.6 60 58 A L + 0 0 26 -2,-0.3 15,-0.3 105,-0.1 2,-0.1 0.293 66.8 109.0 -95.9 5.9 25.2 8.5 6.8 61 59 A S S S- 0 0 64 1,-0.1 -2,-0.1 14,-0.1 105,-0.0 -0.430 86.2 -90.0 -82.6 154.3 28.7 7.4 5.7 62 60 A K - 0 0 137 -2,-0.1 -1,-0.1 12,-0.1 -2,-0.1 -0.478 52.6-126.9 -59.5 125.5 30.5 4.3 7.0 63 61 A P - 0 0 18 0, 0.0 2,-2.1 0, 0.0 -1,-0.1 -0.425 16.5-107.3 -78.4 158.8 32.5 5.7 10.0 64 62 A P S S+ 0 0 136 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 -0.282 92.1 82.7 -79.8 55.4 36.2 5.2 10.5 65 63 A R S S- 0 0 158 -2,-2.1 0, 0.0 1,-0.0 0, 0.0 -0.913 94.1 -55.1-148.2 169.3 35.6 2.7 13.3 66 64 A P + 0 0 132 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.212 55.3 176.7 -55.6 132.7 34.9 -1.0 13.8 67 65 A T - 0 0 51 5,-0.1 2,-0.3 -5,-0.0 5,-0.1 -0.969 31.0-107.7-134.7 149.2 31.8 -2.2 11.9 68 66 A S > - 0 0 42 -2,-0.3 4,-0.8 1,-0.1 0, 0.0 -0.618 10.5-149.8 -77.9 134.8 30.3 -5.7 11.5 69 67 A K T 4 S+ 0 0 85 -2,-0.3 -1,-0.1 1,-0.2 303,-0.0 0.757 101.7 32.6 -69.3 -22.9 30.5 -7.5 8.2 70 68 A Y T 4 S+ 0 0 87 303,-0.1 131,-0.3 301,-0.1 -1,-0.2 0.705 125.3 38.2-107.4 -22.6 27.2 -9.3 9.0 71 69 A Q T 4 S+ 0 0 96 300,-0.1 2,-0.3 129,-0.1 -2,-0.1 0.163 105.5 66.5-119.9 13.9 25.3 -6.7 11.0 72 70 A S < + 0 0 17 -4,-0.8 2,-0.3 96,-0.1 94,-0.1 -0.994 44.9 167.8-136.6 148.8 26.1 -3.4 9.3 73 71 A Y - 0 0 67 -2,-0.3 94,-2.7 92,-0.1 2,-0.4 -0.910 14.2-160.3-154.5 132.1 25.5 -1.9 5.9 74 72 A Y B +G 166 0B 50 -2,-0.3 92,-0.1 92,-0.2 -13,-0.1 -0.925 21.7 154.4-121.8 134.7 26.0 1.7 4.8 75 73 A D > - 0 0 39 90,-0.5 3,-1.6 -2,-0.4 -14,-0.1 -0.636 18.4-169.1-155.3 98.8 24.5 3.6 1.9 76 74 A P T 3 S+ 0 0 67 0, 0.0 -15,-0.1 0, 0.0 -16,-0.1 0.677 87.8 55.5 -65.0 -17.5 24.3 7.4 2.2 77 75 A S T > S+ 0 0 62 -17,-0.1 3,-1.5 2,-0.1 4,-0.3 0.569 78.5 114.6 -89.7 -12.7 22.1 7.7 -0.9 78 76 A Y T < S+ 0 0 17 -3,-1.6 -27,-0.1 1,-0.3 -3,-0.1 -0.389 84.6 11.1 -65.8 133.5 19.4 5.3 0.3 79 77 A L T 3 S+ 0 0 3 -2,-0.1 -28,-0.3 -29,-0.1 -1,-0.3 0.701 93.4 113.9 68.9 31.4 16.1 7.0 0.9 80 78 A S < + 0 0 76 -3,-1.5 2,-0.3 -30,-0.1 -2,-0.1 0.625 62.7 68.3 -98.6 -20.4 17.1 10.2 -0.8 81 79 A T S > S- 0 0 51 -4,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.701 81.3-126.0-106.2 154.5 14.7 9.9 -3.8 82 80 A D H > S+ 0 0 88 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.852 111.6 58.0 -64.9 -31.9 11.0 10.2 -3.9 83 81 A E H > S+ 0 0 144 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.892 107.8 46.1 -60.4 -45.1 10.8 6.8 -5.6 84 82 A Q H > S+ 0 0 54 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.866 111.3 52.6 -68.2 -32.2 12.6 5.2 -2.7 85 83 A K H X S+ 0 0 24 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.902 109.3 49.4 -73.4 -39.0 10.4 7.0 -0.2 86 84 A D H X S+ 0 0 41 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.944 111.1 49.8 -59.9 -45.4 7.3 5.7 -2.0 87 85 A T H X S+ 0 0 45 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.904 112.4 47.9 -59.4 -43.3 8.8 2.2 -1.9 88 86 A F H X S+ 0 0 3 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.957 111.3 49.0 -63.2 -53.4 9.5 2.6 1.8 89 87 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.948 113.6 46.5 -50.4 -50.2 6.0 3.9 2.6 90 88 A K H X S+ 0 0 58 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.851 109.9 55.6 -66.6 -33.1 4.3 1.0 0.7 91 89 A G H X S+ 0 0 1 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.936 109.0 45.1 -61.9 -51.5 6.7 -1.5 2.4 92 90 A I H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.932 113.0 52.3 -62.2 -44.5 5.6 -0.3 6.0 93 91 A I H X S+ 0 0 4 -4,-2.5 4,-2.2 -5,-0.2 -2,-0.2 0.922 110.2 47.8 -51.5 -50.0 2.0 -0.4 4.9 94 92 A K H X S+ 0 0 18 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.881 110.3 51.1 -60.9 -44.7 2.3 -3.9 3.6 95 93 A L H X S+ 0 0 1 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.883 108.3 53.0 -62.2 -37.3 4.1 -5.1 6.8 96 94 A F H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.894 108.1 49.7 -66.2 -40.7 1.3 -3.6 8.9 97 95 A K H < S+ 0 0 59 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.924 111.8 50.0 -62.8 -35.3 -1.3 -5.5 6.9 98 96 A R H >< S+ 0 0 4 -4,-2.0 3,-1.8 1,-0.2 -2,-0.2 0.908 105.7 55.3 -71.5 -39.4 0.8 -8.6 7.5 99 97 A I H >< S+ 0 0 0 -4,-3.0 3,-1.4 1,-0.3 6,-0.3 0.924 102.9 57.3 -50.5 -48.1 0.9 -7.9 11.2 100 98 A N T 3< S+ 0 0 12 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.515 82.4 88.4 -65.2 -6.6 -2.9 -7.8 11.2 101 99 A E T < S+ 0 0 90 -3,-1.8 2,-0.3 -4,-0.2 -1,-0.3 0.669 91.1 43.1 -64.5 -19.1 -2.9 -11.4 9.7 102 100 A R S <> S- 0 0 110 -3,-1.4 4,-2.2 -4,-0.2 3,-0.4 -0.963 84.2-123.7-128.6 148.3 -2.8 -12.9 13.3 103 101 A D H > S+ 0 0 81 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.849 109.5 62.5 -63.2 -31.5 -4.8 -11.9 16.3 104 102 A I H > S+ 0 0 20 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.935 108.1 42.7 -57.2 -41.9 -1.6 -11.4 18.3 105 103 A G H > S+ 0 0 0 -3,-0.4 4,-2.5 -6,-0.3 -1,-0.2 0.861 109.2 56.3 -71.1 -38.8 -0.6 -8.7 15.9 106 104 A K H X S+ 0 0 33 -4,-2.2 4,-2.0 -7,-0.3 -101,-0.3 0.900 111.1 46.1 -56.7 -40.2 -4.0 -7.1 15.8 107 105 A K H X S+ 0 0 79 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.877 109.4 53.6 -70.2 -39.3 -3.8 -6.8 19.6 108 106 A L H X S+ 0 0 0 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.944 109.2 49.2 -56.3 -48.8 -0.3 -5.4 19.4 109 107 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.941 110.7 50.7 -61.9 -46.0 -1.5 -2.7 17.0 110 108 A N H X S+ 0 0 33 -4,-2.0 4,-2.6 1,-0.2 5,-0.3 0.921 106.8 53.9 -58.1 -45.2 -4.4 -1.9 19.3 111 109 A Y H X S+ 0 0 17 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.888 111.0 47.2 -55.1 -41.2 -2.1 -1.5 22.3 112 110 A L H < S+ 0 0 0 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.917 112.5 48.5 -68.4 -38.1 -0.1 1.0 20.4 113 111 A V H < S+ 0 0 4 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.926 120.6 34.5 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115.0 43.4 -64.9 -42.3 11.5 -8.1 23.7 265 273 A F H < S- 0 0 2 -4,-2.5 88,-2.5 86,-0.2 89,-0.3 0.908 98.9-177.2 -65.1 -47.0 13.0 -11.3 22.2 266 274 A G >< + 0 0 3 -4,-2.8 3,-0.5 -5,-0.3 101,-0.2 -0.280 27.2 94.7 84.2-166.4 11.4 -13.4 24.9 267 275 A G G > S- 0 0 29 1,-0.2 3,-1.3 81,-0.2 4,-0.3 -0.259 95.4 -28.6 72.4-156.2 11.4 -17.1 25.7 268 276 A L G > S+ 0 0 137 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.725 123.5 71.6 -76.2 -21.2 13.6 -19.0 28.1 269 277 A D G X S+ 0 0 22 -3,-0.5 3,-2.5 1,-0.3 4,-0.4 0.808 82.6 73.0 -64.3 -27.5 16.6 -16.6 27.8 270 278 A V G X S+ 0 0 18 -3,-1.3 3,-1.8 1,-0.3 -1,-0.3 0.866 86.8 65.7 -51.0 -35.4 14.6 -14.0 29.8 271 279 A E G < S+ 0 0 113 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.565 77.2 81.6 -70.4 -8.6 15.3 -16.3 32.8 272 280 A I G < S+ 0 0 61 -3,-2.5 -1,-0.3 -4,-0.2 -2,-0.2 0.881 81.3 77.6 -52.6 -39.9 19.0 -15.4 32.4 273 281 A I S < S- 0 0 0 -3,-1.8 5,-0.1 -4,-0.4 -32,-0.0 -0.588 104.7-103.2 -72.4 127.8 17.8 -12.3 34.3 274 282 A P > - 0 0 57 0, 0.0 4,-1.9 0, 0.0 3,-0.5 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108.2 53.6 -57.6 -44.3 -4.2 8.7 41.8 295 303 A R H >X S+ 0 0 9 -4,-2.0 4,-1.3 1,-0.2 3,-1.1 0.936 105.8 51.5 -57.9 -50.8 -3.4 11.5 39.4 296 304 A L H 3< S+ 0 0 0 -4,-2.3 3,-0.3 1,-0.3 -1,-0.2 0.873 109.3 53.2 -55.3 -35.1 -6.5 10.8 37.3 297 305 A N H 3< S+ 0 0 46 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.772 117.4 36.1 -70.2 -24.0 -8.5 11.0 40.6 298 306 A N H << S+ 0 0 79 -4,-1.1 -1,-0.2 -3,-1.1 -2,-0.2 0.468 80.7 122.5-110.9 -4.1 -7.0 14.4 41.5 299 307 A I < + 0 0 12 -4,-1.3 -171,-0.2 -3,-0.3 -172,-0.1 -0.433 14.6 144.5 -73.6 125.4 -6.6 16.3 38.2 300 308 A N + 0 0 101 -173,-2.7 2,-0.3 -2,-0.2 -172,-0.2 0.313 60.2 40.3-135.4 11.3 -8.4 19.6 38.2 301 309 A K E -h 128 0C 88 -174,-1.6 -172,-1.5 6,-0.0 2,-0.3 -0.924 62.3-152.2-156.5 164.9 -6.2 21.9 36.1 302 310 A T E -h 129 0C 9 3,-0.3 -172,-0.2 -2,-0.3 6,-0.1 -0.916 23.3 -96.3-137.4 167.4 -4.1 21.9 33.0 303 311 A I E S+h 130 0C 69 -174,-2.1 -172,-3.0 -2,-0.3 -171,-0.2 -0.997 116.7 42.0-126.0 119.6 -1.1 23.3 31.2 304 312 A P S > S- 0 0 43 0, 0.0 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