==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 18-DEC-07 2VKD . COMPND 2 MOLECULE: CYTOTOXIN L; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM SORDELLII; . AUTHOR M.O.P.ZIEGLER,T.JANK,K.AKTORIES,G.E.SCHULZ . 1621 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 77770.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1161 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 3.5 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 . 3 0.2 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 . 60 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 196 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 752 46.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 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 4 1 0 5 1 1 3 2 5 9 3 4 5 2 1 1 2 4 0 0 0 0 1 2 0 3 0 RESIDUES PER ALPHA HELIX . 3 4 2 0 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 PARALLEL BRIDGES PER LADDER . 6 3 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 0 0 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 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 0 129 0, 0.0 2,-0.3 0, 0.0 84,-0.1 0.000 360.0 360.0 360.0 13.3 33.3 -6.5 12.1 2 2 A N - 0 0 82 1500,-0.2 2,-0.3 1,-0.1 80,-0.1 -0.691 360.0-101.2 -84.0 143.3 36.8 -7.9 13.0 3 3 A L - 0 0 11 -2,-0.3 -1,-0.1 1,-0.1 76,-0.0 -0.520 42.1-111.9 -73.7 127.7 39.7 -5.9 11.6 4 4 A V - 0 0 18 -2,-0.3 -1,-0.1 1,-0.1 2,-0.1 0.020 29.4-113.5 -52.4 155.0 41.2 -7.4 8.5 5 5 A N > - 0 0 80 1,-0.1 4,-2.4 30,-0.0 5,-0.2 -0.340 26.6-106.1 -80.0 170.3 44.8 -9.0 8.5 6 6 A K H > S+ 0 0 63 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.956 125.5 44.0 -53.5 -53.2 47.9 -7.7 6.6 7 7 A A H > S+ 0 0 62 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.872 112.9 50.7 -64.6 -41.0 47.3 -10.6 4.2 8 8 A Q H > S+ 0 0 93 2,-0.2 4,-2.0 1,-0.2 3,-0.4 0.927 110.3 48.8 -63.2 -47.1 43.6 -10.1 3.9 9 9 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.880 106.3 59.0 -59.0 -39.9 44.0 -6.4 3.1 10 10 A Q H X S+ 0 0 54 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.835 103.6 51.0 -57.8 -36.8 46.6 -7.4 0.5 11 11 A K H >< S+ 0 0 176 -4,-1.4 3,-0.8 -3,-0.4 -2,-0.2 0.952 111.6 48.7 -61.0 -51.3 43.9 -9.5 -1.2 12 12 A M H 3< S+ 0 0 64 -4,-2.0 -2,-0.2 1,-0.2 59,-0.2 0.905 119.3 35.5 -53.0 -49.0 41.6 -6.4 -1.2 13 13 A A H 3< S+ 0 0 1 -4,-2.6 -1,-0.2 58,-0.1 -2,-0.2 0.343 85.3 134.3 -97.3 5.3 44.1 -3.9 -2.6 14 14 A Y << - 0 0 145 -3,-0.8 2,-0.4 -4,-0.6 -3,-0.1 -0.340 30.3-176.1 -59.1 126.2 45.9 -6.3 -5.0 15 15 A V > - 0 0 44 3,-0.2 3,-2.1 -2,-0.1 53,-0.1 -0.989 36.3-108.7-124.3 119.1 46.5 -4.9 -8.4 16 16 A K T 3 S- 0 0 130 -2,-0.4 -2,-0.0 1,-0.3 0, 0.0 -0.203 96.4 -4.8 -50.7 123.9 48.1 -7.4 -10.8 17 17 A F T 3 S+ 0 0 180 1,-0.2 -1,-0.3 0, 0.0 2,-0.2 0.374 95.1 142.4 73.4 -1.2 51.8 -6.5 -11.5 18 18 A R < - 0 0 89 -3,-2.1 -1,-0.2 1,-0.1 -3,-0.2 -0.519 54.7-113.3 -75.6 136.8 51.6 -3.3 -9.6 19 19 A I - 0 0 139 -2,-0.2 2,-1.1 1,-0.1 -1,-0.1 -0.415 27.6-114.6 -62.6 136.2 54.7 -2.3 -7.5 20 20 A Q - 0 0 109 -2,-0.1 -1,-0.1 4,-0.1 -2,-0.0 -0.677 39.3-146.9 -75.5 100.8 54.3 -2.2 -3.8 21 21 A E > - 0 0 17 -2,-1.1 4,-2.6 1,-0.1 3,-0.3 -0.260 18.5-115.9 -68.3 156.1 54.8 1.5 -3.1 22 22 A D H > S+ 0 0 138 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.919 116.7 54.4 -58.0 -45.6 56.4 2.7 0.1 23 23 A E H > S+ 0 0 50 2,-0.2 4,-0.9 1,-0.2 36,-0.2 0.792 111.4 46.5 -59.8 -32.3 53.2 4.4 1.2 24 24 A Y H >> S+ 0 0 3 -3,-0.3 4,-1.9 2,-0.2 3,-0.8 0.956 110.8 49.1 -72.7 -56.1 51.4 1.1 0.8 25 25 A V H 3X S+ 0 0 44 -4,-2.6 4,-3.0 1,-0.3 5,-0.2 0.884 106.9 59.0 -48.1 -44.6 53.9 -1.0 2.6 26 26 A A H 3X S+ 0 0 35 -4,-2.7 4,-2.0 1,-0.2 -1,-0.3 0.867 105.4 48.6 -53.5 -42.7 53.8 1.5 5.4 27 27 A I H < S+ 0 0 15 -4,-1.2 3,-0.9 1,-0.2 -1,-0.2 0.899 103.5 49.3 -67.9 -42.0 48.3 -3.2 15.6 35 35 A H H 3< S+ 0 0 61 -4,-1.2 3,-0.4 -3,-0.3 -1,-0.2 0.657 108.4 55.2 -71.4 -17.0 47.3 -6.9 15.6 36 36 A N T 3< S+ 0 0 126 -4,-0.7 -1,-0.3 1,-0.2 -2,-0.1 -0.299 95.9 70.2-104.6 45.0 50.5 -7.5 17.7 37 37 A M X + 0 0 34 -3,-0.9 3,-3.3 3,-0.1 -1,-0.2 0.303 52.0 126.5-137.1 0.0 49.4 -4.9 20.3 38 38 A S T 3 S+ 0 0 89 -3,-0.4 -2,-0.1 1,-0.3 -3,-0.1 0.520 70.9 59.1 -53.7 -11.3 46.4 -6.7 22.0 39 39 A E T 3 S+ 0 0 180 2,-0.0 -1,-0.3 -3,-0.0 -2,-0.0 0.685 88.3 96.5 -86.9 -20.7 48.0 -6.2 25.5 40 40 A S S < S- 0 0 52 -3,-3.3 2,-0.1 1,-0.1 -3,-0.1 0.093 85.3 -80.8 -64.7 175.5 48.1 -2.4 25.3 41 41 A S > - 0 0 65 1,-0.1 4,-2.1 4,-0.0 5,-0.2 -0.431 37.9-112.9 -77.2 156.4 45.6 0.1 26.6 42 42 A V H > S+ 0 0 31 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.915 118.1 50.9 -55.1 -47.4 42.4 1.0 24.7 43 43 A V H > S+ 0 0 43 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.893 109.7 49.5 -58.5 -43.7 43.6 4.5 24.1 44 44 A E H > S+ 0 0 103 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.846 109.9 52.0 -64.5 -34.6 46.9 3.3 22.7 45 45 A K H X S+ 0 0 45 -4,-2.1 4,-1.1 2,-0.2 -1,-0.2 0.798 110.0 49.5 -70.4 -31.6 45.0 0.9 20.5 46 46 A Y H X S+ 0 0 0 -4,-1.8 4,-2.0 -5,-0.2 -2,-0.2 0.908 107.2 53.7 -71.5 -44.8 42.9 3.8 19.2 47 47 A L H X S+ 0 0 57 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.845 104.4 55.3 -61.8 -35.9 46.0 5.9 18.5 48 48 A K H X S+ 0 0 40 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.895 107.7 49.4 -63.6 -41.6 47.5 3.1 16.4 49 49 A L H X S+ 0 0 0 -4,-1.1 4,-2.8 2,-0.2 -2,-0.2 0.883 107.0 56.3 -61.3 -39.3 44.4 3.1 14.3 50 50 A K H X S+ 0 0 28 -4,-2.0 4,-1.1 1,-0.2 -2,-0.2 0.898 108.6 45.8 -63.2 -40.0 44.6 6.8 13.9 51 51 A D H X S+ 0 0 92 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.875 111.6 53.3 -65.3 -39.7 48.1 6.6 12.5 52 52 A I H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.912 108.4 49.5 -62.7 -42.3 46.9 3.8 10.2 53 53 A N H X S+ 0 0 4 -4,-2.8 4,-1.4 1,-0.2 -1,-0.2 0.758 110.8 50.9 -66.7 -26.3 44.1 6.0 8.9 54 54 A N H X S+ 0 0 70 -4,-1.1 4,-1.2 -5,-0.2 -2,-0.2 0.834 108.7 49.7 -79.4 -34.0 46.6 8.8 8.3 55 55 A L H X S+ 0 0 58 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.805 107.7 58.6 -70.7 -30.0 49.0 6.6 6.3 56 56 A T H X S+ 0 0 0 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.960 108.6 38.7 -70.1 -53.3 46.0 5.4 4.3 57 57 A D H X S+ 0 0 41 -4,-1.4 4,-3.4 2,-0.2 -1,-0.2 0.739 109.0 63.3 -76.2 -15.1 44.9 8.8 2.9 58 58 A N H X S+ 0 0 73 -4,-1.2 4,-1.9 2,-0.2 -1,-0.2 0.958 106.9 45.2 -59.7 -49.5 48.5 9.8 2.5 59 59 A Y H X S+ 0 0 0 -4,-1.9 4,-3.1 -36,-0.2 -2,-0.2 0.919 115.6 46.6 -52.9 -49.0 48.6 6.9 0.0 60 60 A L H < S+ 0 0 12 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.905 111.8 49.6 -65.0 -45.5 45.3 8.1 -1.5 61 61 A N H < S+ 0 0 110 -4,-3.4 3,-0.4 1,-0.2 -1,-0.2 0.821 115.0 47.3 -59.1 -32.2 46.4 11.7 -1.7 62 62 A T H < S+ 0 0 60 -4,-1.9 2,-0.6 1,-0.2 -2,-0.2 0.947 122.6 29.7 -78.2 -48.7 49.6 10.5 -3.4 63 63 A Y >< + 0 0 64 -4,-3.1 3,-1.6 1,-0.1 -1,-0.2 -0.670 66.5 167.7-114.5 76.4 48.1 8.1 -6.0 64 64 A K T 3 S+ 0 0 161 -2,-0.6 -1,-0.1 -3,-0.4 -4,-0.1 0.668 82.8 40.1 -63.7 -18.5 44.7 9.7 -6.7 65 65 A K T 3 S+ 0 0 204 -3,-0.1 -1,-0.3 4,-0.0 2,-0.1 0.271 84.0 132.1-115.2 7.5 44.3 7.3 -9.7 66 66 A S X - 0 0 9 -3,-1.6 3,-1.5 -6,-0.2 4,-0.3 -0.376 61.2-132.8 -61.5 136.4 45.7 4.2 -8.2 67 67 A G T 3 S+ 0 0 60 1,-0.3 4,-0.2 2,-0.1 -1,-0.1 0.320 103.4 67.6 -73.5 8.1 43.5 1.0 -8.7 68 68 A R T 3> S+ 0 0 7 -5,-0.2 4,-1.9 2,-0.1 3,-0.3 0.653 76.3 85.5 -92.9 -24.4 44.0 0.3 -5.0 69 69 A N H <> S+ 0 0 16 -3,-1.5 4,-2.8 1,-0.2 5,-0.2 0.827 81.4 56.2 -53.7 -45.9 42.0 3.3 -3.8 70 70 A K H > S+ 0 0 189 -4,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.944 112.8 42.3 -51.9 -54.5 38.5 1.8 -3.9 71 71 A A H > S+ 0 0 19 -3,-0.3 4,-1.9 -4,-0.2 -1,-0.2 0.847 113.8 53.0 -60.7 -37.0 39.6 -1.1 -1.6 72 72 A L H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.824 103.8 55.1 -72.8 -32.3 41.5 1.4 0.6 73 73 A K H X S+ 0 0 116 -4,-2.8 4,-1.0 2,-0.2 -1,-0.2 0.870 110.0 48.7 -61.1 -37.7 38.5 3.6 1.0 74 74 A K H X S+ 0 0 95 -4,-1.5 4,-1.4 -5,-0.2 3,-0.3 0.880 105.6 57.0 -70.5 -38.2 36.7 0.5 2.2 75 75 A F H >X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.2 3,-0.7 0.931 101.4 56.9 -54.7 -47.4 39.6 -0.2 4.6 76 76 A K H 3X S+ 0 0 57 -4,-2.0 4,-1.6 1,-0.3 -1,-0.2 0.820 104.4 53.1 -54.5 -36.0 39.1 3.3 6.1 77 77 A E H 3X S+ 0 0 112 -4,-1.0 4,-2.1 -3,-0.3 -1,-0.3 0.830 105.8 52.7 -68.3 -34.2 35.5 2.2 6.9 78 78 A Y H X S+ 0 0 25 -4,-1.6 4,-1.2 1,-0.2 3,-0.5 0.939 110.0 49.6 -54.9 -50.3 35.9 3.2 11.8 81 81 A M H 3X S+ 0 0 64 -4,-2.1 4,-1.8 1,-0.2 3,-0.4 0.909 105.1 59.2 -53.7 -43.1 34.2 -0.1 12.7 82 82 A E H 3X S+ 0 0 23 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.840 98.3 58.4 -60.5 -35.5 37.2 -1.2 14.8 83 83 A V H < S+ 0 0 0 -4,-2.7 3,-1.8 1,-0.2 -2,-0.2 0.959 111.2 48.8 -58.1 -57.2 34.8 0.9 22.7 88 88 A N H 3< S+ 0 0 73 -4,-3.3 3,-0.3 1,-0.3 -1,-0.2 0.691 114.9 46.9 -62.9 -20.0 32.2 -1.9 23.1 89 89 A N T 3< S+ 0 0 128 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.134 104.7 60.0-107.4 16.8 34.9 -4.2 24.6 90 90 A S < + 0 0 19 -3,-1.8 -1,-0.2 -5,-0.1 -2,-0.1 0.128 69.3 144.8-129.1 18.9 36.5 -1.8 27.1 91 91 A L + 0 0 76 -3,-0.3 278,-0.2 278,-0.1 276,-0.1 -0.227 15.5 161.8 -64.6 147.6 33.5 -1.0 29.3 92 92 A T E -A 368 0A 61 276,-1.3 276,-2.7 274,-0.1 2,-0.2 -0.944 45.3 -84.5-165.0 146.6 34.1 -0.4 33.0 93 93 A P E -A 367 0A 56 0, 0.0 274,-0.2 0, 0.0 3,-0.1 -0.427 45.6-120.3 -68.6 130.8 32.1 1.2 35.7 94 94 A V - 0 0 4 272,-2.4 272,-0.2 -2,-0.2 296,-0.1 -0.160 39.5 -83.8 -56.0 155.3 32.4 5.0 36.0 95 95 A E - 0 0 45 294,-0.2 2,-1.9 1,-0.1 -1,-0.1 -0.395 48.4-114.4 -55.4 138.1 33.7 6.7 39.2 96 96 A K S S+ 0 0 36 186,-0.1 30,-2.7 -3,-0.1 2,-0.4 -0.336 72.8 125.9 -85.1 57.6 30.7 6.9 41.5 97 97 A N E -b 126 0B 0 -2,-1.9 186,-2.0 28,-0.2 2,-0.5 -0.897 44.6-157.3-107.6 144.8 30.5 10.7 41.5 98 98 A L E -bc 127 283B 0 28,-2.9 30,-2.8 -2,-0.4 2,-0.4 -0.975 14.2-157.0-125.8 117.1 27.3 12.6 40.6 99 99 A H E +bc 128 284B 0 184,-3.2 186,-2.2 -2,-0.5 2,-0.3 -0.766 18.1 167.9-102.1 137.8 27.8 16.2 39.4 100 100 A F E -b 129 0B 0 28,-2.1 30,-2.8 -2,-0.4 2,-0.4 -0.946 18.0-149.3-132.5 159.9 25.4 19.1 39.3 101 101 A I E +b 130 0B 8 184,-0.4 2,-0.3 -2,-0.3 186,-0.3 -0.995 20.1 166.1-132.6 126.0 26.1 22.8 38.7 102 102 A W + 0 0 65 28,-2.5 2,-0.3 -2,-0.4 30,-0.3 -0.880 21.1 154.3-135.2 116.4 24.4 25.9 40.0 103 103 A I + 0 0 7 -2,-0.3 33,-0.1 28,-0.2 166,-0.1 -0.925 43.4 41.5-136.6 153.7 26.2 29.2 39.5 104 104 A G S S+ 0 0 1 31,-0.5 35,-2.7 -2,-0.3 36,-0.4 0.421 113.3 13.0 93.8 0.3 25.5 32.9 39.2 105 105 A G S S- 0 0 4 33,-0.2 2,-0.2 32,-0.1 32,-0.1 -0.968 99.0 -50.9 178.9 179.2 22.9 33.1 41.9 106 106 A Q - 0 0 48 -2,-0.3 2,-0.2 30,-0.2 -3,-0.1 -0.499 58.2-111.7 -71.0 138.7 21.3 31.3 44.8 107 107 A I - 0 0 6 121,-0.3 2,-0.2 -2,-0.2 -1,-0.1 -0.528 33.1-129.8 -69.1 135.1 20.1 27.7 44.2 108 108 A N >> - 0 0 91 -2,-0.2 4,-1.7 1,-0.1 3,-0.6 -0.549 16.0-116.6 -83.4 156.1 16.2 27.4 44.2 109 109 A D H 3> S+ 0 0 92 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.791 113.0 64.8 -59.2 -32.4 14.3 24.8 46.3 110 110 A T H 3> S+ 0 0 52 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.909 104.9 44.4 -59.5 -42.3 13.0 23.3 43.0 111 111 A A H <> S+ 0 0 10 -3,-0.6 4,-3.1 2,-0.2 -2,-0.2 0.932 112.5 50.9 -68.1 -45.6 16.6 22.3 42.0 112 112 A I H X S+ 0 0 13 -4,-1.7 4,-3.1 1,-0.2 -2,-0.2 0.875 109.6 51.0 -59.6 -40.7 17.4 21.0 45.5 113 113 A N H X S+ 0 0 48 -4,-2.5 4,-1.0 2,-0.2 -1,-0.2 0.852 111.8 46.2 -68.4 -38.1 14.3 18.8 45.6 114 114 A Y H >X S+ 0 0 5 -4,-1.6 4,-1.0 -5,-0.2 3,-0.6 0.946 114.9 48.1 -63.7 -50.8 15.0 17.3 42.2 115 115 A I H >X S+ 0 0 5 -4,-3.1 4,-2.1 1,-0.2 3,-0.7 0.901 104.5 59.8 -53.8 -45.9 18.7 16.8 43.3 116 116 A N H 3X S+ 0 0 40 -4,-3.1 4,-2.6 1,-0.3 -1,-0.2 0.833 97.0 61.4 -57.2 -32.4 17.5 15.2 46.6 117 117 A Q H < S+ 0 0 55 -4,-2.1 3,-0.6 1,-0.2 -2,-0.2 0.939 107.7 49.5 -57.2 -52.7 20.7 11.5 46.5 120 120 A D H 3< S+ 0 0 80 -4,-2.6 3,-0.2 1,-0.2 -1,-0.2 0.883 115.5 42.8 -54.3 -43.9 18.2 9.3 48.2 121 121 A V H 3< S+ 0 0 9 -4,-1.5 2,-0.5 1,-0.2 -1,-0.2 0.649 112.2 55.7 -83.8 -15.7 18.3 6.6 45.5 122 122 A N X< + 0 0 2 -4,-1.5 3,-0.8 -3,-0.6 -1,-0.2 -0.699 51.1 153.8-124.5 79.8 22.1 6.7 45.1 123 123 A S T 3 S+ 0 0 49 -2,-0.5 -1,-0.2 1,-0.2 -2,-0.1 0.863 78.4 56.7 -68.0 -41.1 23.9 6.0 48.4 124 124 A D T 3 S+ 0 0 39 -3,-0.2 2,-0.4 2,-0.1 -1,-0.2 0.464 97.0 81.3 -74.4 -1.2 26.9 4.6 46.7 125 125 A Y S < S- 0 0 8 -3,-0.8 2,-0.9 -6,-0.2 -28,-0.2 -0.883 76.2-133.7-109.0 136.0 27.3 7.9 44.7 126 126 A T E -b 97 0B 6 -30,-2.7 -28,-2.9 -2,-0.4 2,-0.5 -0.784 22.4-150.2 -88.2 107.0 28.9 11.1 45.9 127 127 A V E -b 98 0B 6 -2,-0.9 2,-0.4 -30,-0.2 -28,-0.2 -0.688 17.7-178.0 -78.3 122.5 26.6 13.9 45.0 128 128 A K E -b 99 0B 16 -30,-2.8 -28,-2.1 -2,-0.5 2,-0.7 -0.993 14.1-163.5-123.5 126.7 28.5 17.2 44.4 129 129 A V E -bd 100 237B 2 107,-2.1 109,-2.0 -2,-0.4 -28,-0.2 -0.895 19.4-147.8-113.6 102.4 26.8 20.4 43.5 130 130 A F E +bd 101 238B 3 -30,-2.8 -28,-2.5 -2,-0.7 2,-0.3 -0.438 25.0 165.8 -74.2 137.2 29.4 22.7 42.1 131 131 A Y E - d 0 239B 18 107,-1.8 109,-2.2 -30,-0.2 2,-0.6 -0.914 36.5-119.5-141.6 170.2 29.0 26.5 42.7 132 132 A D > - 0 0 2 -30,-0.3 3,-1.9 -2,-0.3 -28,-0.3 -0.935 14.3-164.9-118.8 105.8 31.2 29.5 42.4 133 133 A S T 3 S+ 0 0 30 -2,-0.6 3,-0.3 1,-0.3 -1,-0.1 0.626 90.1 55.3 -67.3 -13.6 31.7 31.3 45.7 134 134 A N T 3 S+ 0 0 31 1,-0.2 69,-2.3 68,-0.1 -1,-0.3 0.397 107.7 49.6 -93.9 1.7 33.0 34.4 43.9 135 135 A A X + 0 0 0 -3,-1.9 3,-0.8 67,-0.2 -31,-0.5 -0.174 53.8 125.6-143.6 43.7 30.0 34.8 41.6 136 136 A F T 3 S+ 0 0 6 -3,-0.3 4,-0.3 1,-0.2 3,-0.2 0.698 76.9 61.0 -75.4 -17.1 26.6 34.7 43.4 137 137 A L T 3> + 0 0 0 1,-0.2 4,-2.0 -32,-0.1 -1,-0.2 0.121 68.6 99.1-102.4 19.2 25.7 38.1 41.8 138 138 A I H <> S+ 0 0 0 -3,-0.8 4,-2.5 2,-0.2 5,-0.2 0.977 88.6 43.4 -67.1 -53.7 25.8 37.3 38.0 139 139 A N H > S+ 0 0 47 -35,-2.7 4,-2.9 -3,-0.2 5,-0.2 0.887 112.9 53.5 -59.5 -41.6 22.0 36.9 37.6 140 140 A T H > S+ 0 0 31 -36,-0.4 4,-1.8 -4,-0.3 -1,-0.2 0.956 110.4 46.9 -54.2 -53.4 21.3 39.9 39.8 141 141 A L H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.884 114.8 44.9 -60.8 -44.8 23.6 42.1 37.6 142 142 A K H X S+ 0 0 35 -4,-2.5 4,-3.4 1,-0.2 5,-0.3 0.922 110.3 55.6 -64.2 -44.3 22.1 40.9 34.3 143 143 A K H X S+ 0 0 150 -4,-2.9 4,-1.8 -5,-0.2 -2,-0.2 0.835 110.9 45.6 -55.6 -35.5 18.6 41.3 35.8 144 144 A T H X S+ 0 0 15 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.886 115.2 44.7 -76.3 -42.4 19.4 44.9 36.5 145 145 A I H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.912 116.0 46.5 -69.6 -44.1 21.0 45.7 33.2 146 146 A V H X S+ 0 0 23 -4,-3.4 4,-2.8 2,-0.2 -2,-0.2 0.947 112.5 52.5 -61.8 -47.3 18.2 43.9 31.2 147 147 A E H X S+ 0 0 115 -4,-1.8 4,-2.3 -5,-0.3 -2,-0.2 0.923 108.4 48.8 -48.9 -56.0 15.7 45.8 33.5 148 148 A S H X S+ 0 0 24 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.832 113.4 47.5 -57.8 -37.3 17.2 49.2 32.7 149 149 A A H X S+ 0 0 0 -4,-1.7 4,-3.1 2,-0.2 5,-0.3 0.948 108.1 54.0 -72.0 -51.5 17.2 48.6 29.0 150 150 A T H X S+ 0 0 7 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.933 112.6 45.3 -40.4 -58.7 13.6 47.3 28.9 151 151 A N H X S+ 0 0 55 -4,-2.3 4,-1.6 2,-0.2 3,-0.3 0.920 112.9 48.0 -57.3 -51.5 12.5 50.5 30.6 152 152 A N H X S+ 0 0 78 -4,-2.2 4,-1.2 1,-0.2 3,-0.3 0.901 112.0 51.2 -57.5 -41.9 14.5 52.9 28.4 153 153 A T H < S+ 0 0 1 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.819 109.6 51.2 -62.8 -33.2 13.2 51.0 25.3 154 154 A L H >< S+ 0 0 14 -4,-1.7 3,-1.0 -5,-0.3 -1,-0.2 0.728 101.6 59.5 -80.5 -22.5 9.7 51.4 26.6 155 155 A E H >< S+ 0 0 76 -4,-1.6 3,-0.8 -3,-0.3 -1,-0.2 0.814 102.3 53.7 -73.2 -29.7 10.0 55.2 27.2 156 156 A S T 3< S+ 0 0 79 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.122 109.8 52.1 -85.9 20.7 10.8 55.6 23.5 157 157 A F T X S+ 0 0 14 -3,-1.0 3,-1.8 -5,-0.1 4,-0.4 0.309 72.3 110.9-129.7 -1.2 7.5 53.7 23.0 158 158 A R T < S+ 0 0 158 -3,-0.8 -2,-0.1 1,-0.3 -3,-0.1 0.518 90.3 28.1 -68.9 -7.0 5.1 55.8 25.1 159 159 A E T 3 S+ 0 0 176 -4,-0.1 -1,-0.3 2,-0.0 -4,-0.0 0.167 115.0 60.7-134.7 17.9 3.1 57.2 22.2 160 160 A N < + 0 0 73 -3,-1.8 3,-0.3 2,-0.1 6,-0.2 0.197 66.8 116.0-125.0 13.5 3.5 54.5 19.6 161 161 A L + 0 0 94 -4,-0.4 5,-0.1 1,-0.2 -3,-0.1 0.857 68.6 52.2 -54.6 -49.9 1.8 51.6 21.5 162 162 A N S S+ 0 0 161 1,-0.1 -1,-0.2 -3,-0.0 -2,-0.1 0.839 104.7 55.2 -68.0 -39.4 -1.2 50.8 19.4 163 163 A D - 0 0 116 -3,-0.3 2,-0.2 2,-0.0 -1,-0.1 -0.932 69.4 -4.5-164.4-174.5 0.5 50.3 16.0 164 164 A P S S- 0 0 91 0, 0.0 -4,-0.0 0, 0.0 0, 0.0 -0.415 101.0 -33.1 -90.2 -79.8 2.0 49.9 13.4 165 165 A E S S+ 0 0 144 -2,-0.2 2,-0.6 1,-0.1 5,-0.2 -0.214 94.2 117.8-100.5 39.2 5.0 47.6 13.4 166 166 A F + 0 0 53 -6,-0.2 -1,-0.1 -5,-0.1 2,-0.1 -0.516 47.9 139.1 -92.5 56.9 6.0 48.5 16.9 167 167 A D S > S- 0 0 47 -2,-0.6 4,-1.1 1,-0.0 3,-0.5 -0.109 76.1 -76.0 -86.2-169.6 5.4 44.8 17.8 168 168 A Y H > S+ 0 0 42 1,-0.2 4,-1.5 2,-0.2 5,-0.2 0.752 126.2 65.3 -65.0 -24.4 7.5 42.6 20.1 169 169 A N H > S+ 0 0 76 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.903 101.9 45.8 -62.9 -46.3 10.1 42.2 17.3 170 170 A K H > S+ 0 0 76 -3,-0.5 4,-2.1 1,-0.2 5,-0.2 0.789 105.9 63.5 -69.2 -30.0 11.1 45.9 17.3 171 171 A F H X S+ 0 0 0 -4,-1.1 4,-1.9 2,-0.2 -1,-0.2 0.930 108.5 38.2 -58.8 -50.4 11.2 45.8 21.1 172 172 A Y H X S+ 0 0 7 -4,-1.5 4,-3.2 2,-0.2 5,-0.2 0.930 112.6 56.9 -69.5 -46.7 14.1 43.3 21.3 173 173 A R H X S+ 0 0 163 -4,-1.9 4,-0.8 1,-0.2 -2,-0.2 0.909 117.6 34.6 -44.0 -52.1 15.9 44.7 18.3 174 174 A K H X S+ 0 0 88 -4,-2.1 4,-0.8 2,-0.2 -1,-0.2 0.729 115.0 55.5 -83.9 -27.9 16.1 48.1 20.0 175 175 A R H >X S+ 0 0 9 -4,-1.9 4,-3.2 -5,-0.2 3,-0.7 0.902 104.1 56.8 -68.0 -40.8 16.4 46.8 23.6 176 176 A M H 3X S+ 0 0 2 -4,-3.2 4,-3.2 1,-0.3 -2,-0.2 0.829 99.6 58.1 -57.8 -36.7 19.5 44.8 22.5 177 177 A E H 3X S+ 0 0 40 -4,-0.8 4,-1.2 -5,-0.2 247,-0.3 0.829 113.0 40.3 -66.4 -30.9 21.2 48.0 21.2 178 178 A I H < - 0 0 55 -4,-2.7 3,-1.7 1,-0.1 -1,-0.3 -0.920 59.3-167.5-130.8 107.6 44.3 44.2 41.2 198 198 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.691 87.9 67.1 -61.9 -23.3 44.2 40.6 39.8 199 199 A E T 3 S+ 0 0 167 2,-0.1 -5,-0.1 -5,-0.0 -2,-0.0 0.619 74.1 124.1 -71.8 -15.8 43.2 39.3 43.3 200 200 A F < - 0 0 77 -3,-1.7 2,-0.4 -7,-0.2 3,-0.0 -0.184 61.8-126.9 -55.0 135.3 39.8 41.1 43.0 201 201 A I >> - 0 0 64 1,-0.1 3,-1.6 4,-0.0 4,-1.5 -0.718 13.2-125.4 -90.7 131.9 36.8 38.8 43.5 202 202 A I H >> S+ 0 0 9 -2,-0.4 4,-2.5 1,-0.3 3,-0.5 0.855 108.6 50.0 -39.9 -57.8 34.1 38.9 40.8 203 203 A D H 3> S+ 0 0 4 -69,-2.3 4,-2.6 1,-0.2 -1,-0.3 0.763 107.3 56.2 -57.6 -27.7 31.2 39.6 43.3 204 204 A N H <> S+ 0 0 67 -3,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.850 108.8 45.2 -75.6 -36.5 33.1 42.5 44.8 205 205 A I H - 0 0 100 -2,-0.2 4,-1.5 1,-0.1 5,-0.1 -0.618 18.5-150.1 -79.4 124.2 22.1 48.7 48.4 218 218 A L H > S+ 0 0 82 -2,-0.4 4,-2.2 1,-0.2 5,-0.2 0.912 95.6 49.9 -56.3 -47.6 25.4 47.2 49.5 219 219 A E H > S+ 0 0 117 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.931 107.2 52.6 -60.9 -49.1 24.0 45.5 52.6 220 220 A A H > S+ 0 0 58 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.838 112.1 48.1 -54.5 -36.0 21.1 43.8 50.7 221 221 A L H X S+ 0 0 10 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.888 109.9 49.7 -74.4 -42.2 23.7 42.4 48.3 222 222 A N H X S+ 0 0 63 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.843 111.7 50.0 -65.2 -34.6 26.1 41.1 51.0 223 223 A K H X S+ 0 0 119 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.814 107.6 54.5 -70.5 -33.5 23.1 39.4 52.7 224 224 A Y H X S+ 0 0 69 -4,-1.3 4,-2.5 -5,-0.2 -2,-0.2 0.940 111.0 44.7 -64.6 -47.7 22.1 37.9 49.4 225 225 A I H X S+ 0 0 28 -4,-2.3 4,-3.1 2,-0.2 5,-0.3 0.954 113.2 51.0 -56.0 -54.4 25.7 36.4 49.0 226 226 A E H X S+ 0 0 108 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.915 113.7 44.1 -52.4 -51.1 25.7 35.2 52.7 227 227 A E H X S+ 0 0 119 -4,-2.6 4,-3.0 2,-0.2 -1,-0.2 0.913 113.9 51.1 -57.2 -45.7 22.3 33.5 52.3 228 228 A S H X S+ 0 0 1 -4,-2.5 4,-1.9 1,-0.2 -121,-0.3 0.893 112.2 45.2 -64.7 -43.9 23.3 32.0 48.9 229 229 A L H X S+ 0 0 54 -4,-3.1 4,-1.9 2,-0.2 -1,-0.2 0.895 113.7 51.4 -62.5 -44.2 26.5 30.6 50.3 230 230 A N H X S+ 0 0 89 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.969 109.2 49.7 -56.5 -55.2 24.7 29.3 53.4 231 231 A K H < S+ 0 0 42 -4,-3.0 4,-0.4 1,-0.2 -2,-0.2 0.912 113.1 44.8 -51.4 -52.4 22.0 27.5 51.4 232 232 A I H ><>S+ 0 0 5 -4,-1.9 3,-0.9 1,-0.2 5,-0.9 0.821 109.3 55.1 -69.9 -31.1 24.4 25.7 49.1 233 233 A T H >X5S+ 0 0 85 -4,-1.9 3,-1.0 1,-0.2 4,-0.8 0.968 104.5 55.8 -61.1 -50.1 26.8 24.6 51.9 234 234 A A T 3<5S+ 0 0 80 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.640 108.6 52.6 -50.2 -17.8 23.7 23.0 53.6 235 235 A N T <45S- 0 0 35 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.1 -0.203 129.6 -77.0-125.6 43.0 23.3 21.0 50.4 236 236 A N T <45 - 0 0 45 -3,-1.0 -107,-2.1 1,-0.2 2,-0.4 0.890 66.5-172.9 62.7 42.5 26.5 19.2 49.4 237 237 A G E << -d 129 0B 26 -5,-0.9 2,-0.6 -4,-0.8 -1,-0.2 -0.545 13.4-168.4 -70.3 122.9 28.1 22.4 48.1 238 238 A N E -d 130 0B 43 -109,-2.0 -107,-1.8 -2,-0.4 2,-0.3 -0.963 14.8-146.3-109.6 109.3 31.5 22.0 46.4 239 239 A D E > -d 131 0B 14 -2,-0.6 3,-0.8 -109,-0.2 4,-0.4 -0.624 4.0-153.3 -75.3 131.6 33.1 25.3 45.9 240 240 A I G > S+ 0 0 7 -109,-2.2 3,-0.8 -2,-0.3 -1,-0.1 0.776 94.2 65.5 -75.0 -27.4 35.2 25.4 42.6 241 241 A R G 3 S+ 0 0 91 -110,-0.3 -1,-0.2 1,-0.2 -109,-0.1 0.550 96.1 59.9 -71.2 -7.6 37.4 28.1 44.1 242 242 A N G < S+ 0 0 130 -3,-0.8 -1,-0.2 2,-0.0 -2,-0.2 0.709 87.0 90.4 -87.2 -26.9 38.5 25.5 46.6 243 243 A L < - 0 0 70 -3,-0.8 4,-0.0 -4,-0.4 -3,-0.0 -0.405 52.9-173.8 -73.8 150.8 39.9 23.1 44.0 244 244 A E + 0 0 174 -2,-0.1 3,-0.4 2,-0.0 -1,-0.1 0.867 69.0 33.0-109.7 -60.2 43.5 23.4 42.9 245 245 A K S S+ 0 0 128 1,-0.2 -2,-0.0 34,-0.0 0, 0.0 0.780 94.8 81.8 -82.6 -33.7 44.7 21.2 40.0 246 246 A F + 0 0 40 2,-0.1 -1,-0.2 30,-0.0 2,-0.1 0.740 63.6 114.1 -39.1 -40.5 41.6 21.0 37.8 247 247 A A - 0 0 48 -3,-0.4 2,-0.9 1,-0.1 3,-0.1 -0.155 46.0-168.7 -57.5 111.7 42.1 24.4 36.1 248 248 A D > - 0 0 47 1,-0.1 4,-3.0 -2,-0.1 3,-0.5 -0.903 22.7-146.6 -88.4 105.5 42.8 24.3 32.3 249 249 A E H > S+ 0 0 163 -2,-0.9 4,-1.6 1,-0.3 -1,-0.1 0.738 97.2 51.5 -54.7 -25.8 43.9 28.0 32.3 250 250 A D H > S+ 0 0 64 2,-0.2 4,-1.9 1,-0.1 -1,-0.3 0.945 112.9 43.7 -69.7 -49.9 42.4 28.2 28.8 251 251 A L H > S+ 0 0 6 -3,-0.5 4,-2.6 1,-0.2 -2,-0.2 0.855 111.8 54.5 -62.0 -38.2 39.1 26.7 29.9 252 252 A V H X S+ 0 0 43 -4,-3.0 4,-2.9 2,-0.2 -1,-0.2 0.922 105.8 53.3 -60.9 -43.9 39.2 28.9 33.0 253 253 A R H X S+ 0 0 127 -4,-1.6 4,-1.9 -5,-0.3 -2,-0.2 0.917 114.6 40.0 -57.2 -45.9 39.6 31.9 30.7 254 254 A L H X S+ 0 0 2 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.767 112.1 56.3 -76.7 -29.1 36.5 30.9 28.7 255 255 A Y H X S+ 0 0 13 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.928 110.6 45.5 -63.0 -45.9 34.6 29.9 31.8 256 256 A N H X>S+ 0 0 33 -4,-2.9 4,-2.8 1,-0.2 5,-0.7 0.895 108.6 58.1 -63.0 -39.1 35.2 33.4 33.1 257 257 A Q H X>S+ 0 0 17 -4,-1.9 5,-2.1 1,-0.2 4,-0.7 0.880 111.4 39.9 -57.9 -42.4 34.2 34.8 29.7 258 258 A E H <5S+ 0 0 2 -4,-1.8 6,-2.3 3,-0.2 5,-0.5 0.889 120.6 44.6 -78.7 -36.8 30.8 33.2 29.9 259 259 A L H <5S+ 0 0 0 -4,-2.1 -2,-0.2 4,-0.2 -3,-0.2 0.967 125.3 23.7 -69.6 -57.6 30.2 33.9 33.6 260 260 A V H <5S+ 0 0 0 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.1 0.902 133.2 25.7 -83.5 -45.4 31.4 37.5 34.0 261 261 A E T < + 0 0 9 -6,-2.3 4,-2.7 1,-0.2 -1,-0.2 -0.823 23.2 176.7 -98.6 92.9 25.5 33.0 30.2 265 265 A L H > S+ 0 0 23 -2,-0.9 4,-1.9 1,-0.2 -1,-0.2 0.806 80.3 56.5 -68.3 -27.2 25.4 30.6 33.1 266 266 A A H > S+ 0 0 26 2,-0.2 4,-2.7 3,-0.2 -1,-0.2 0.909 109.7 44.5 -68.6 -43.3 24.4 27.8 30.8 267 267 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.955 112.9 50.9 -64.6 -50.3 27.5 28.3 28.7 268 268 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.874 112.3 48.9 -51.1 -38.5 29.6 28.7 31.8 269 269 A S H X S+ 0 0 10 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.904 105.0 56.1 -73.9 -41.2 28.1 25.4 33.0 270 270 A D H X S+ 0 0 12 -4,-2.7 4,-1.3 1,-0.2 -2,-0.2 0.913 112.3 45.4 -48.7 -47.3 28.7 23.6 29.6 271 271 A I H X S+ 0 0 2 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.919 114.1 46.5 -64.8 -45.8 32.4 24.5 30.1 272 272 A L H X S+ 0 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