==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN/RNA 30-APR-10 2XDB . COMPND 2 MOLECULE: TOXN; . SOURCE 2 ORGANISM_SCIENTIFIC: PECTOBACTERIUM ATROSEPTICUM; . AUTHOR T.R.BLOWER,X.Y.PEI,F.L.SHORT,P.C.FINERAN,D.P.HUMPHREYS,B.F.L . 162 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8977.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 16.7 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 . 10 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 41 25.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 1 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 55 0, 0.0 2,-0.3 0, 0.0 37,-0.1 0.000 360.0 360.0 360.0 146.4 14.9 -10.7 24.7 2 2 A K - 0 0 123 120,-0.0 35,-1.8 0, 0.0 2,-0.4 -0.902 360.0 -91.0-141.9 167.6 15.3 -14.4 25.2 3 3 A F E +A 36 0A 6 -2,-0.3 97,-2.6 33,-0.2 2,-0.3 -0.686 44.9 178.0 -87.0 133.2 13.5 -17.5 26.6 4 4 A Y E -AB 35 99A 41 31,-2.3 31,-2.6 -2,-0.4 2,-0.3 -0.878 22.7-150.6-125.3 157.9 13.9 -18.4 30.3 5 5 A T E - B 0 98A 36 93,-2.7 93,-2.6 -2,-0.3 2,-0.4 -0.880 18.8-146.9-114.6 160.3 12.7 -20.9 32.8 6 6 A I E - B 0 97A 9 27,-0.4 91,-0.2 -2,-0.3 27,-0.1 -0.958 22.8-104.4-127.3 144.7 12.6 -20.1 36.5 7 7 A S > - 0 0 21 89,-2.7 4,-1.9 -2,-0.4 5,-0.1 -0.372 21.6-131.8 -70.1 147.6 13.2 -22.4 39.4 8 8 A S H > S+ 0 0 15 1,-0.2 4,-3.7 2,-0.2 5,-0.3 0.888 104.4 61.1 -65.9 -39.9 10.1 -23.6 41.3 9 9 A K H > S+ 0 0 128 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.923 108.0 44.9 -53.9 -47.1 11.6 -22.8 44.7 10 10 A Y H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.921 113.5 48.9 -62.7 -47.9 11.8 -19.2 43.7 11 11 A I H X S+ 0 0 0 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.933 111.6 50.3 -57.9 -45.1 8.3 -19.2 42.2 12 12 A E H X S+ 0 0 104 -4,-3.7 4,-1.0 2,-0.2 -1,-0.2 0.906 109.8 51.7 -61.5 -38.9 6.9 -20.8 45.4 13 13 A Y H >X S+ 0 0 30 -4,-2.2 3,-1.6 -5,-0.3 4,-0.6 0.988 112.3 42.9 -64.0 -55.7 8.7 -18.2 47.5 14 14 A L H >X S+ 0 0 1 -4,-2.6 4,-1.9 1,-0.3 3,-1.8 0.890 106.0 65.3 -55.6 -38.2 7.2 -15.2 45.6 15 15 A K H 3< S+ 0 0 45 -4,-2.8 -1,-0.3 -5,-0.3 -2,-0.2 0.798 89.8 67.1 -56.3 -26.7 3.9 -17.1 45.6 16 16 A E H << S+ 0 0 144 -3,-1.6 -1,-0.3 -4,-1.0 -2,-0.2 0.869 110.2 34.3 -57.3 -35.5 3.9 -16.7 49.4 17 17 A F H << S+ 0 0 64 -3,-1.8 2,-0.3 -4,-0.6 -2,-0.2 0.752 134.1 16.7 -96.4 -29.8 3.5 -12.9 48.9 18 18 A D >< - 0 0 16 -4,-1.9 3,-1.4 1,-0.1 -1,-0.3 -0.897 56.8-161.7-148.6 115.7 1.4 -12.7 45.9 19 19 A D T 3 S+ 0 0 130 -2,-0.3 -4,-0.1 1,-0.3 -1,-0.1 0.604 86.6 75.4 -76.5 -9.8 -0.6 -15.7 44.6 20 20 A K T 3 + 0 0 89 127,-0.1 -1,-0.3 2,-0.1 128,-0.2 0.656 66.3 115.0 -73.7 -16.1 -1.0 -14.0 41.2 21 21 A V S < S- 0 0 1 -3,-1.4 68,-0.1 -7,-0.2 3,-0.1 -0.308 83.6 -92.9 -50.0 137.0 2.7 -14.9 40.5 22 22 A P - 0 0 11 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.280 34.8-107.1 -66.0 140.4 2.5 -17.4 37.7 23 23 A N - 0 0 88 1,-0.1 3,-0.1 -3,-0.1 -15,-0.0 -0.408 31.3-170.9 -56.4 133.7 2.3 -21.2 38.2 24 24 A S + 0 0 7 1,-0.2 9,-1.1 -2,-0.1 2,-0.4 0.783 61.1 39.1-102.6 -34.3 5.6 -22.7 37.2 25 25 A E + 0 0 128 7,-0.1 -1,-0.2 -17,-0.1 3,-0.1 -0.941 55.0 155.0-130.3 144.5 4.9 -26.4 37.3 26 26 A D > - 0 0 62 -2,-0.4 3,-0.6 3,-0.1 7,-0.0 -0.975 43.0-132.4-161.4 141.7 2.1 -28.7 36.3 27 27 A P T 3 S+ 0 0 134 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.817 112.6 58.7 -66.5 -30.2 1.6 -32.4 35.2 28 28 A T T 3 S+ 0 0 101 -3,-0.1 2,-0.2 2,-0.0 -3,-0.0 0.741 85.7 99.9 -68.4 -22.9 -0.5 -31.0 32.4 29 29 A Y < - 0 0 76 -3,-0.6 -3,-0.1 1,-0.2 4,-0.0 -0.470 52.7-169.8 -69.4 128.5 2.5 -29.0 31.1 30 30 A Q S S+ 0 0 185 -2,-0.2 -1,-0.2 1,-0.2 -2,-0.0 0.676 80.0 21.9 -91.7 -22.5 4.4 -30.7 28.3 31 31 A N S S- 0 0 70 79,-0.0 -1,-0.2 3,-0.0 3,-0.1 -0.955 101.1 -88.4-135.0 157.8 7.3 -28.2 28.6 32 32 A P - 0 0 77 0, 0.0 -7,-0.1 0, 0.0 -2,-0.1 -0.362 59.0 -86.3 -63.1 147.4 8.3 -26.1 31.5 33 33 A K - 0 0 36 -9,-1.1 -27,-0.4 -27,-0.1 2,-0.4 -0.345 50.4-144.3 -53.7 128.4 6.6 -22.7 31.7 34 34 A A - 0 0 7 17,-0.2 17,-2.6 -29,-0.1 2,-0.3 -0.811 13.7-163.8-102.9 141.8 8.6 -20.3 29.6 35 35 A F E -AC 4 50A 0 -31,-2.6 -31,-2.3 -2,-0.4 2,-0.4 -0.774 23.0-108.4-115.2 163.2 9.3 -16.6 30.3 36 36 A I E -AC 3 49A 2 13,-2.4 2,-1.6 -2,-0.3 13,-1.0 -0.835 39.5 -99.9-105.2 143.2 10.5 -13.7 28.1 37 37 A G E S- 0 0 8 -35,-1.8 11,-0.1 -2,-0.4 -34,-0.1 -0.318 80.1 -36.2 -81.1 71.8 13.9 -12.2 28.5 38 38 A I E + 0 0 46 -2,-1.6 -1,-0.2 9,-0.4 10,-0.2 0.929 58.3 175.8 81.5 84.1 14.0 -9.0 30.4 39 39 A V E S+ 0 0 1 8,-1.8 2,-0.3 -3,-0.4 93,-0.2 0.708 72.1 14.4 -93.9 -27.2 11.0 -7.1 29.5 40 40 A L E - C 0 47A 15 7,-0.8 7,-2.9 92,-0.1 2,-0.4 -0.972 55.6-174.5-152.1 134.7 11.8 -4.3 32.0 41 41 A E E + C 0 46A 121 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.948 30.7 140.7-130.3 112.6 14.9 -3.3 33.9 42 42 A I E > + C 0 45A 48 3,-1.6 3,-2.1 -2,-0.4 -2,-0.0 -0.997 59.4 8.7-156.0 145.4 14.4 -0.5 36.4 43 43 A Q T 3 S- 0 0 145 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.820 131.9 -55.9 52.6 33.3 15.4 0.6 39.9 44 44 A G T 3 S+ 0 0 55 1,-0.3 2,-0.4 -3,-0.0 -1,-0.3 0.712 111.9 123.4 70.7 20.7 17.9 -2.3 39.8 45 45 A H E < -C 42 0A 28 -3,-2.1 -3,-1.6 46,-0.0 2,-0.5 -0.903 48.6-152.8-112.3 147.0 15.2 -4.9 39.1 46 46 A K E -C 41 0A 51 46,-0.4 46,-2.2 -2,-0.4 2,-0.4 -0.971 15.4-159.3-115.5 119.6 15.0 -7.3 36.2 47 47 A Y E -CD 40 91A 0 -7,-2.9 -8,-1.8 -2,-0.5 -7,-0.8 -0.792 8.7-170.0 -99.9 138.6 11.5 -8.5 35.1 48 48 A L E - D 0 90A 1 42,-1.9 42,-2.2 -2,-0.4 -11,-0.2 -0.944 13.0-147.6-116.7 149.8 10.6 -11.6 33.2 49 49 A A E -C 36 0A 0 -13,-1.0 -13,-2.4 -2,-0.4 2,-0.2 -0.919 16.9-117.1-118.8 142.9 7.1 -12.1 31.8 50 50 A P E -C 35 0A 5 0, 0.0 35,-3.1 0, 0.0 2,-0.3 -0.519 19.5-141.1 -79.1 142.1 5.3 -15.5 31.4 51 51 A L E -E 84 0B 17 -17,-2.6 2,-0.3 33,-0.2 -17,-0.2 -0.750 21.3-168.1 -91.3 148.6 4.2 -16.7 28.0 52 52 A T E -E 83 0B 22 31,-2.0 31,-1.8 -2,-0.3 3,-0.1 -0.988 20.6-113.2-139.1 149.3 0.9 -18.5 27.7 53 53 A S - 0 0 76 -2,-0.3 28,-0.1 29,-0.2 29,-0.0 -0.322 54.4 -70.6 -76.6 162.6 -0.9 -20.6 25.0 54 54 A P + 0 0 80 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.232 52.4 179.3 -56.5 136.4 -4.0 -19.4 23.2 55 55 A K > - 0 0 71 -3,-0.1 3,-1.3 1,-0.1 4,-0.3 -0.921 40.1-108.3-131.3 159.0 -7.2 -19.2 25.2 56 56 A K G > S+ 0 0 163 -2,-0.3 3,-2.0 1,-0.3 4,-0.2 0.904 113.1 60.1 -56.0 -46.6 -10.6 -18.1 24.0 57 57 A W G > S+ 0 0 102 1,-0.3 3,-2.0 2,-0.2 -1,-0.3 0.696 84.6 80.4 -59.6 -18.3 -10.7 -14.8 26.0 58 58 A H G X S+ 0 0 8 -3,-1.3 3,-2.1 1,-0.3 -1,-0.3 0.773 73.4 78.0 -59.2 -25.6 -7.6 -13.6 24.2 59 59 A N G < S+ 0 0 126 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.746 91.0 54.9 -56.8 -21.1 -9.8 -12.6 21.3 60 60 A N G < S+ 0 0 121 -3,-2.0 2,-0.6 -4,-0.2 -1,-0.3 0.221 78.8 105.0-100.7 13.7 -10.8 -9.5 23.3 61 61 A V < - 0 0 26 -3,-2.1 2,-0.2 4,-0.0 9,-0.1 -0.863 61.5-145.3 -98.5 125.1 -7.4 -8.0 24.0 62 62 A K > - 0 0 143 -2,-0.6 3,-3.0 1,-0.1 6,-0.2 -0.555 24.0-111.7 -90.0 151.1 -6.7 -5.0 21.8 63 63 A E T 3 S+ 0 0 136 1,-0.3 -1,-0.1 -2,-0.2 7,-0.0 0.812 117.5 62.2 -44.9 -34.9 -3.3 -4.0 20.5 64 64 A S T 3 S+ 0 0 103 5,-0.0 -1,-0.3 2,-0.0 2,-0.0 0.508 80.0 126.9 -75.9 -1.4 -3.4 -1.0 22.8 65 65 A S < - 0 0 26 -3,-3.0 -4,-0.0 1,-0.1 66,-0.0 -0.279 45.9-164.4 -69.3 139.1 -3.5 -3.3 25.9 66 66 A L S S+ 0 0 39 1,-0.1 -1,-0.1 68,-0.1 69,-0.1 0.683 86.4 55.9 -89.9 -23.9 -1.1 -2.9 28.8 67 67 A S S S+ 0 0 31 1,-0.2 20,-1.7 19,-0.1 19,-0.4 0.811 113.7 27.5 -78.6 -32.4 -1.8 -6.3 30.4 68 68 A C - 0 0 7 17,-0.2 2,-0.5 18,-0.2 17,-0.2 -0.974 54.6-158.2-137.1 139.8 -1.1 -8.5 27.4 69 69 A F E -F 84 0B 5 15,-1.9 15,-2.6 -2,-0.4 2,-0.1 -0.957 28.1-139.0-117.0 111.6 1.0 -8.4 24.3 70 70 A K E -F 83 0B 55 -2,-0.5 2,-0.4 13,-0.2 13,-0.3 -0.409 14.0-148.1 -68.2 140.2 -0.4 -10.8 21.7 71 71 A L E + 0 0 0 11,-3.0 10,-2.8 -2,-0.1 2,-0.3 -0.877 26.4 151.9-107.9 140.6 2.0 -12.9 19.6 72 72 A H E -F 80 0B 36 -2,-0.4 8,-0.2 8,-0.3 2,-0.1 -0.971 51.0 -75.9-153.8 166.7 1.6 -14.1 16.0 73 73 A E E > -F 76 0B 34 6,-1.8 3,-2.5 3,-0.6 6,-0.2 -0.413 59.1 -95.4 -65.0 134.6 3.9 -15.0 13.1 74 74 A N T 3 S- 0 0 51 42,-0.4 -1,-0.1 1,-0.3 46,-0.1 -0.250 108.8 -2.9 -47.0 122.4 5.5 -12.0 11.3 75 75 A G T 3 S+ 0 0 76 -3,-0.1 -1,-0.3 1,-0.1 -2,-0.1 0.394 118.5 89.2 73.8 -5.1 3.3 -11.3 8.3 76 76 A V E X + F 0 73B 40 -3,-2.5 3,-2.4 1,-0.1 -3,-0.6 -0.561 48.1 172.6-126.5 71.0 1.0 -14.2 9.1 77 77 A P E 3 S+ 0 0 76 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.710 73.5 63.6 -50.5 -32.7 -1.7 -12.8 11.4 78 78 A E E 3 S+ 0 0 154 1,-0.2 2,-1.2 -6,-0.1 -2,-0.0 0.594 84.7 81.1 -77.1 -7.3 -3.9 -16.0 11.4 79 79 A N E < S- 0 0 65 -3,-2.4 -6,-1.8 -6,-0.2 -1,-0.2 -0.643 72.9-169.0 -96.2 76.4 -1.1 -17.9 13.0 80 80 A Q E - F 0 72B 82 -2,-1.2 -8,-0.3 -8,-0.2 3,-0.1 -0.424 12.5-171.0 -67.9 137.1 -1.7 -16.9 16.6 81 81 A L E - 0 0 10 -10,-2.8 -9,-0.2 1,-0.5 -29,-0.1 -0.174 41.4-103.9-127.1 38.0 1.1 -17.8 19.0 82 82 A G E - 0 0 4 -11,-0.2 -11,-3.0 -31,-0.1 -1,-0.5 -0.332 46.5 -86.2 74.7-156.0 -0.4 -17.0 22.4 83 83 A L E -EF 52 70B 1 -31,-1.8 -31,-2.0 -13,-0.3 2,-0.6 -0.988 19.8-110.0-154.3 156.3 0.6 -13.9 24.4 84 84 A I E -EF 51 69B 0 -15,-2.6 -15,-1.9 -2,-0.3 2,-1.7 -0.824 31.1-142.8 -87.7 121.1 3.0 -12.5 26.8 85 85 A N > + 0 0 17 -35,-3.1 3,-2.2 -2,-0.6 -17,-0.2 -0.531 27.4 172.3 -88.8 74.9 1.2 -12.0 30.1 86 86 A L G > + 0 0 0 -2,-1.7 3,-2.1 -19,-0.4 -1,-0.2 0.800 68.6 68.5 -51.1 -35.3 2.8 -8.7 31.2 87 87 A K G 3 S+ 0 0 39 -20,-1.7 61,-2.5 1,-0.3 -1,-0.3 0.649 103.9 45.0 -68.7 -10.6 0.5 -8.3 34.2 88 88 A F G < S+ 0 0 45 -3,-2.2 -1,-0.3 -21,-0.3 -2,-0.2 0.022 81.1 134.6-117.5 27.2 2.1 -11.3 35.9 89 89 A M < - 0 0 0 -3,-2.1 -40,-0.2 -40,-0.1 59,-0.1 -0.365 38.7-156.5 -66.7 157.6 5.7 -10.4 35.2 90 90 A I E -D 48 0A 0 -42,-2.2 -42,-1.9 -2,-0.1 2,-0.2 -0.979 20.4-109.0-142.1 147.1 8.0 -10.8 38.2 91 91 A P E -D 47 0A 0 0, 0.0 2,-0.3 0, 0.0 -44,-0.2 -0.555 45.1-154.6 -72.9 145.9 11.3 -9.5 39.4 92 92 A I - 0 0 7 -46,-2.2 2,-0.4 -2,-0.2 -46,-0.4 -0.863 20.8-135.7-125.5 158.7 14.0 -12.2 39.3 93 93 A I > - 0 0 32 -2,-0.3 3,-1.7 1,-0.1 4,-0.2 -0.932 27.2-131.8-103.4 132.1 17.3 -13.2 40.8 94 94 A E G > S+ 0 0 125 -2,-0.4 3,-1.3 1,-0.3 -1,-0.1 0.853 104.1 55.1 -59.0 -36.6 19.8 -14.3 38.2 95 95 A A G 3 S+ 0 0 85 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.681 106.1 52.3 -68.1 -19.3 20.8 -17.5 40.0 96 96 A E G < S+ 0 0 46 -3,-1.7 -89,-2.7 -89,-0.0 2,-0.3 0.303 103.8 72.8 -97.7 11.0 17.1 -18.7 40.1 97 97 A V E < -B 6 0A 23 -3,-1.3 2,-0.3 -4,-0.2 -91,-0.2 -0.856 59.2-167.7-129.1 155.1 16.7 -18.2 36.4 98 98 A S E -B 5 0A 67 -93,-2.6 -93,-2.7 -2,-0.3 3,-0.1 -0.916 19.4-128.0-156.1 121.5 17.9 -20.1 33.4 99 99 A L E -B 4 0A 88 -2,-0.3 -95,-0.3 -95,-0.2 2,-0.2 -0.333 35.6-110.5 -61.0 140.8 18.0 -19.5 29.6 100 100 A L - 0 0 35 -97,-2.6 2,-1.2 1,-0.1 3,-0.2 -0.547 26.3-132.7 -63.4 139.4 16.5 -22.2 27.4 101 101 A D >> + 0 0 93 -2,-0.2 3,-1.1 1,-0.2 4,-0.8 -0.670 34.7 171.0 -95.2 79.1 19.5 -23.8 25.6 102 102 A L G >4 S+ 0 0 26 -2,-1.2 3,-0.5 1,-0.3 -1,-0.2 0.826 70.7 63.9 -62.8 -32.4 18.0 -23.7 22.1 103 103 A G G 34 S+ 0 0 65 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.830 110.6 36.3 -59.3 -35.0 21.2 -24.8 20.5 104 104 A N G <4 S+ 0 0 132 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.480 93.5 110.6 -96.4 -4.4 21.2 -28.1 22.3 105 105 A M S << S- 0 0 43 -4,-0.8 -5,-0.0 -3,-0.5 -3,-0.0 -0.563 74.9-113.9 -75.4 131.5 17.4 -28.6 22.1 106 106 A P - 0 0 95 0, 0.0 2,-2.2 0, 0.0 5,-0.2 -0.206 38.7 -94.7 -57.8 154.1 16.2 -31.3 19.7 107 107 A N + 0 0 136 4,-0.1 -2,-0.0 3,-0.1 0, 0.0 -0.441 67.3 151.7 -80.0 74.0 14.4 -30.2 16.6 108 108 A T > - 0 0 48 -2,-2.2 4,-1.4 1,-0.1 5,-0.1 -0.405 61.1-105.2 -91.7 172.0 10.8 -30.5 17.8 109 109 A P H > S+ 0 0 85 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.875 120.2 61.5 -61.8 -39.6 7.8 -28.5 16.7 110 110 A Y H > S+ 0 0 52 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.929 101.5 52.1 -54.4 -47.0 7.9 -26.6 19.9 111 111 A K H > S+ 0 0 22 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.928 107.7 51.7 -55.2 -46.0 11.3 -25.4 19.0 112 112 A R H X S+ 0 0 157 -4,-1.4 4,-1.4 1,-0.2 -1,-0.2 0.905 110.2 49.4 -56.1 -42.1 10.0 -24.2 15.6 113 113 A M H >X S+ 0 0 72 -4,-2.3 4,-2.9 1,-0.2 3,-0.6 0.938 105.9 56.0 -63.8 -47.9 7.2 -22.3 17.5 114 114 A L H 3X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.3 -1,-0.2 0.887 108.6 49.4 -49.0 -39.7 9.7 -20.7 19.8 115 115 A Y H 3X S+ 0 0 103 -4,-1.9 4,-1.4 2,-0.2 -1,-0.3 0.769 108.4 50.0 -78.7 -24.8 11.5 -19.4 16.7 116 116 A K H < S+ 0 0 1 -4,-3.2 3,-0.8 1,-0.2 7,-0.2 0.915 111.8 50.6 -52.1 -49.6 9.1 -10.6 19.8 122 122 A R H >< S+ 0 0 148 -4,-3.5 3,-1.4 1,-0.3 4,-0.3 0.924 107.6 52.4 -59.3 -43.8 12.5 -9.3 18.6 123 123 A A H 3< S+ 0 0 66 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.708 121.6 34.5 -65.6 -17.8 10.8 -7.2 15.9 124 124 A N T S+ 0 0 35 -3,-1.4 4,-2.3 1,-0.2 5,-0.2 0.849 76.6 49.6 -52.4 -37.9 11.1 -5.7 21.6 126 126 A D H > S+ 0 0 131 -4,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.918 108.2 51.4 -70.9 -42.3 10.7 -2.0 22.1 127 127 A K H > S+ 0 0 100 -3,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.938 111.6 50.3 -55.2 -45.0 6.9 -2.0 22.1 128 128 A I H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.918 111.5 45.7 -62.4 -46.0 7.1 -4.8 24.7 129 129 A A H X S+ 0 0 36 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.862 112.2 52.5 -65.6 -35.1 9.5 -2.9 27.0 130 130 A S H X S+ 0 0 71 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.900 108.8 48.7 -71.6 -39.1 7.5 0.2 26.7 131 131 A K H X S+ 0 0 21 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.894 110.7 52.6 -63.8 -38.2 4.2 -1.5 27.7 132 132 A S H X S+ 0 0 0 -4,-1.9 4,-2.3 -93,-0.2 5,-0.2 0.934 109.5 48.3 -63.7 -45.3 6.0 -3.1 30.6 133 133 A D H X S+ 0 0 58 -4,-2.2 4,-2.1 -94,-0.2 -1,-0.2 0.910 114.5 44.5 -61.8 -44.3 7.3 0.2 31.9 134 134 A T H X S+ 0 0 54 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.861 110.2 56.8 -73.0 -31.9 3.9 1.9 31.6 135 135 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.958 110.0 43.2 -61.1 -50.5 2.2 -1.1 33.2 136 136 A R H X S+ 0 0 11 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.897 112.0 54.4 -66.1 -39.5 4.3 -0.9 36.3 137 137 A N H X S+ 0 0 60 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.958 108.8 47.9 -58.2 -51.3 4.0 2.9 36.5 138 138 A L H <>S+ 0 0 40 -4,-2.6 5,-2.7 1,-0.2 6,-0.6 0.888 111.3 51.4 -55.6 -39.9 0.2 2.7 36.4 139 139 A V H ><5S+ 0 0 23 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.922 108.2 50.9 -69.2 -39.1 0.3 0.0 39.1 140 140 A L H 3<5S+ 0 0 82 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.863 108.4 53.6 -59.0 -37.1 2.5 2.1 41.4 141 141 A Q T 3<5S- 0 0 117 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.458 115.8-116.2 -80.5 -0.8 0.1 5.0 40.9 142 142 A G T < 5S+ 0 0 54 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.741 82.9 120.9 72.5 24.0 -2.8 2.8 42.0 143 143 A K < + 0 0 133 -5,-2.7 2,-0.3 -6,-0.2 -4,-0.2 0.542 65.9 43.7 -98.0 -8.6 -4.4 3.2 38.6 144 144 A M - 0 0 41 -6,-0.6 2,-0.2 -5,-0.1 3,-0.2 -0.997 62.0-173.5-139.8 143.8 -4.5 -0.5 37.7 145 145 A Q + 0 0 152 -2,-0.3 3,-0.1 1,-0.1 -6,-0.0 -0.763 56.5 58.2-128.5 174.7 -5.5 -3.7 39.5 146 146 A G S S+ 0 0 35 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.679 83.5 110.3 77.3 17.5 -5.5 -7.5 38.9 147 147 A T S S- 0 0 10 -3,-0.2 -1,-0.3 1,-0.1 -59,-0.2 -0.756 82.9 -77.6-112.2 167.4 -1.7 -7.5 38.4 148 148 A C - 0 0 0 -61,-2.5 2,-1.8 -2,-0.3 3,-0.1 -0.370 53.1-107.0 -55.7 142.5 1.1 -8.9 40.5 149 149 A N > - 0 0 71 1,-0.2 4,-2.6 2,-0.1 5,-0.3 -0.573 41.2-173.6 -74.6 86.6 1.8 -6.5 43.4 150 150 A F H > S+ 0 0 0 -2,-1.8 4,-2.6 1,-0.2 -1,-0.2 0.841 77.9 51.0 -56.8 -39.4 5.1 -5.2 41.9 151 151 A S H > S+ 0 0 60 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.911 112.5 46.2 -64.6 -42.4 6.0 -3.1 44.9 152 152 A L H > S+ 0 0 56 -3,-0.3 4,-1.9 2,-0.2 3,-0.4 0.953 115.1 45.9 -66.2 -50.5 5.5 -6.0 47.4 153 153 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.3 3,-0.2 0.926 112.0 52.1 -56.5 -45.7 7.4 -8.4 45.2 154 154 A E H < S+ 0 0 34 -4,-2.6 4,-0.3 -5,-0.3 -1,-0.3 0.807 109.3 53.1 -62.0 -26.0 10.2 -5.9 44.7 155 155 A E H < S+ 0 0 142 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.850 121.3 24.2 -78.4 -37.5 10.3 -5.5 48.5 156 156 A K H >< S+ 0 0 71 -4,-1.9 3,-2.6 -3,-0.2 4,-0.2 0.680 94.3 89.7-102.2 -20.9 10.7 -9.2 49.4 157 157 A Y G >< S+ 0 0 2 -4,-2.6 3,-1.8 1,-0.3 4,-0.2 0.832 83.8 55.6 -58.5 -37.5 12.3 -11.0 46.4 158 158 A R G 3 S+ 0 0 133 -4,-0.3 3,-0.3 1,-0.3 -1,-0.3 0.520 96.8 68.5 -73.6 1.9 16.0 -10.5 47.3 159 159 A D G X + 0 0 75 -3,-2.6 3,-1.6 1,-0.2 -1,-0.3 0.402 67.4 107.1 -93.6 1.9 15.3 -12.1 50.7 160 160 A F T < + 0 0 46 -3,-1.8 2,-0.4 1,-0.3 -1,-0.2 0.875 68.9 60.9 -45.7 -48.1 14.7 -15.4 48.9 161 161 A G T 3 0 0 65 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.202 360.0 360.0 -71.1 23.6 18.0 -16.9 50.2 162 162 A K < 0 0 201 -3,-1.6 -2,-0.2 -2,-0.4 -1,-0.2 0.505 360.0 360.0-149.9 360.0 16.8 -16.5 53.8