==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 02-APR-08 3CQF . COMPND 2 MOLECULE: THIOL-ACTIVATED CYTOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR R.W.BOURDEAU,E.MALITO,W.J.TANG . 924 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43661.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 599 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 250 27.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 . 2 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 . 98 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 2 2 0 2 4 2 4 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 12 10 4 2 4 6 6 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 6 4 2 2 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 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 46 A K 0 0 128 0, 0.0 214,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -81.5 38.8 86.9 134.7 2 47 A N >> + 0 0 43 2,-0.1 4,-1.3 213,-0.1 3,-1.0 0.284 360.0 89.3-120.7 -3.8 39.2 87.8 131.1 3 48 A A H 3> S+ 0 0 22 1,-0.3 4,-1.7 2,-0.2 207,-0.2 0.783 85.4 63.7 -55.4 -24.3 37.1 84.9 130.0 4 49 A S H 3> S+ 0 0 61 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.842 97.5 50.1 -66.7 -33.9 34.7 87.8 130.5 5 50 A D H <> S+ 0 0 81 -3,-1.0 4,-1.9 2,-0.2 5,-0.2 0.715 104.5 58.1 -83.8 -17.6 36.3 89.7 127.7 6 51 A I H X S+ 0 0 2 -4,-1.3 4,-3.3 3,-0.2 5,-0.3 0.963 112.8 40.1 -68.4 -50.1 36.0 86.8 125.4 7 52 A N H X S+ 0 0 37 -4,-1.7 4,-3.8 2,-0.2 -2,-0.2 0.932 119.9 44.3 -61.5 -48.1 32.3 86.7 125.9 8 53 A T H X S+ 0 0 79 -4,-2.6 4,-0.9 2,-0.2 -1,-0.2 0.949 117.9 44.5 -63.8 -47.9 31.9 90.5 125.9 9 54 A G H >< S+ 0 0 11 -4,-1.9 3,-1.1 -5,-0.2 4,-0.4 0.962 119.0 42.5 -59.7 -52.3 34.2 90.9 122.9 10 55 A I H >< S+ 0 0 2 -4,-3.3 3,-1.8 1,-0.3 -2,-0.2 0.921 109.1 57.7 -61.2 -48.0 32.5 88.0 121.1 11 56 A A H 3< S+ 0 0 55 -4,-3.8 -1,-0.3 -5,-0.3 -2,-0.2 0.759 102.9 60.7 -51.9 -23.4 29.1 89.1 122.1 12 57 A N T << S+ 0 0 125 -3,-1.1 -1,-0.3 -4,-0.9 -2,-0.2 0.614 74.2 110.5 -88.8 -14.2 30.0 92.4 120.3 13 58 A L < - 0 0 7 -3,-1.8 2,-0.4 -4,-0.4 -3,-0.0 -0.288 50.9-155.2 -63.4 142.9 30.6 91.3 116.8 14 59 A K + 0 0 61 2,-0.0 2,-0.3 218,-0.0 -2,-0.1 -0.968 33.9 118.8-114.7 140.5 28.1 92.3 114.1 15 60 A Y - 0 0 54 -2,-0.4 2,-0.4 215,-0.1 215,-0.1 -0.890 46.3-131.0-178.6 157.2 27.6 90.4 110.9 16 61 A D >> - 0 0 81 -2,-0.3 4,-1.6 1,-0.1 3,-0.8 -0.952 23.5-129.4-118.6 153.0 25.1 88.5 108.8 17 62 A S H 3> S+ 0 0 37 -2,-0.4 4,-2.4 1,-0.3 -1,-0.1 0.866 104.2 63.9 -68.0 -39.0 25.9 85.1 107.4 18 63 A R H 34 S+ 0 0 45 1,-0.2 -1,-0.3 2,-0.2 321,-0.0 0.818 109.3 44.6 -54.8 -31.8 24.8 86.0 103.8 19 64 A D H X4 S+ 0 0 129 -3,-0.8 3,-0.6 1,-0.1 -2,-0.2 0.984 118.4 33.0 -77.1 -65.1 27.6 88.5 103.8 20 65 A I H 3< S+ 0 0 23 -4,-1.6 2,-0.3 1,-0.3 63,-0.2 0.752 122.2 48.4 -69.2 -23.7 30.7 86.9 105.3 21 66 A L T 3< S+ 0 0 1 -4,-2.4 2,-0.3 -5,-0.3 319,-0.3 -0.425 82.3 125.6-117.7 56.8 29.9 83.4 104.0 22 67 A A < - 0 0 31 -3,-0.6 2,-0.3 -2,-0.3 319,-0.2 -0.814 35.1-167.9-119.1 152.0 29.0 83.8 100.3 23 68 A V - 0 0 36 317,-1.9 2,-0.3 -2,-0.3 -2,-0.0 -0.953 11.5-173.4-129.4 154.6 30.2 82.3 97.0 24 69 A N - 0 0 109 -2,-0.3 319,-0.2 317,-0.1 2,-0.1 -0.973 19.2-134.2-152.4 130.5 29.3 83.7 93.6 25 70 A G - 0 0 21 317,-1.0 2,-0.9 -2,-0.3 3,-0.1 -0.366 44.1 -91.1 -76.0 165.0 29.8 82.5 90.0 26 71 A D - 0 0 145 318,-0.2 -1,-0.1 1,-0.1 132,-0.0 -0.697 58.6 -79.9 -92.0 105.3 31.0 85.1 87.4 27 72 A K - 0 0 90 -2,-0.9 -1,-0.1 2,-0.0 317,-0.0 0.499 55.3-112.6 9.7 131.3 28.2 86.9 85.5 28 73 A V - 0 0 34 1,-0.2 2,-0.3 -3,-0.1 318,-0.1 0.948 40.3-166.0 -57.3 -89.6 27.0 84.5 82.7 29 74 A E - 0 0 146 316,-0.1 2,-0.4 2,-0.0 -1,-0.2 -0.981 29.5 -21.3 137.8-141.4 27.9 85.7 79.3 30 75 A S + 0 0 97 -2,-0.3 2,-0.3 2,-0.0 316,-0.1 -0.912 50.2 146.7-126.9 142.1 26.9 84.9 75.6 31 76 A F - 0 0 66 -2,-0.4 17,-0.1 17,-0.1 -2,-0.0 -0.885 54.8 -89.9-153.1 164.1 25.4 81.9 73.8 32 77 A I - 0 0 93 -2,-0.3 3,-0.1 1,-0.1 350,-0.1 -0.823 36.0-156.7 -93.4 107.6 23.1 81.2 70.9 33 78 A P S S+ 0 0 78 0, 0.0 15,-1.9 0, 0.0 2,-0.3 0.651 77.1 11.0 -60.4 -25.1 19.5 81.2 72.5 34 79 A K E S+A 47 0A 57 13,-0.2 2,-0.3 346,-0.1 13,-0.2 -0.888 81.5 139.2-158.0 118.7 17.8 79.0 69.9 35 80 A E E -A 46 0A 63 11,-1.3 11,-0.7 -2,-0.3 2,-0.1 -0.975 34.1-137.0-168.1 145.6 19.7 77.2 67.2 36 81 A S + 0 0 34 -2,-0.3 2,-0.2 343,-0.2 9,-0.2 -0.269 18.5 176.4-103.1-170.8 19.7 73.8 65.4 37 82 A I - 0 0 63 7,-0.2 7,-2.4 -2,-0.1 2,-0.6 -0.862 28.2-113.9 174.0 153.9 22.4 71.4 64.3 38 83 A N E +B 43 0B 120 -2,-0.2 2,-0.3 5,-0.2 5,-0.2 -0.886 41.9 150.0-114.3 112.5 22.9 68.0 62.7 39 84 A S E > +B 42 0B 34 3,-1.7 3,-2.5 -2,-0.6 215,-0.1 -0.990 65.5 4.0-139.0 149.5 24.3 65.0 64.7 40 85 A N T 3 S- 0 0 102 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.469 124.5 -69.8 61.6 -0.9 23.9 61.2 64.6 41 86 A G T 3 S+ 0 0 63 1,-0.3 2,-0.5 313,-0.0 314,-0.3 0.355 111.4 118.0 95.8 -3.4 21.6 61.9 61.6 42 87 A K E < -B 39 0B 11 -3,-2.5 -3,-1.7 312,-0.1 2,-0.5 -0.832 68.4-126.8 -98.2 131.6 19.0 63.5 63.8 43 88 A F E -B 38 0B 10 310,-1.6 2,-0.6 -2,-0.5 310,-0.2 -0.679 33.1-159.4 -72.7 124.1 18.1 67.1 63.3 44 89 A V - 0 0 0 -7,-2.4 -7,-0.2 -2,-0.5 308,-0.2 -0.909 15.3-154.6-117.0 107.6 18.4 68.7 66.8 45 90 A V B -C 351 0C 5 306,-1.4 306,-1.5 -2,-0.6 2,-0.2 -0.410 20.0-164.1 -60.5 158.0 16.8 71.9 68.0 46 91 A V E -A 35 0A 2 -11,-0.7 -11,-1.3 304,-0.2 304,-0.2 -0.799 4.8-167.0-151.3 101.9 19.0 73.2 70.9 47 92 A E E -A 34 0A 86 -2,-0.2 302,-1.4 -13,-0.2 2,-0.3 -0.488 3.5-163.0 -90.7 166.3 17.8 75.9 73.3 48 93 A R E +D 348 0D 24 -15,-1.9 2,-0.3 300,-0.2 300,-0.2 -0.997 12.7 162.7-151.4 145.5 19.9 78.0 75.8 49 94 A E E -D 347 0D 99 298,-0.6 298,-3.0 -2,-0.3 2,-0.6 -0.987 34.7-121.1-165.9 142.8 19.2 80.1 78.8 50 95 A K E +D 346 0D 44 -2,-0.3 2,-0.3 296,-0.2 296,-0.2 -0.830 36.1 176.9 -87.7 125.5 20.8 81.7 81.8 51 96 A K E -D 345 0D 83 294,-1.6 294,-1.2 -2,-0.6 2,-0.6 -0.849 29.6-121.9-117.2 167.9 19.2 80.6 85.1 52 97 A S E -D 344 0D 84 -2,-0.3 2,-0.4 292,-0.2 292,-0.2 -0.878 20.9-161.9-111.6 97.5 20.1 81.4 88.7 53 98 A L - 0 0 40 290,-1.1 290,-0.2 -2,-0.6 2,-0.2 -0.623 7.7-169.2 -70.0 126.8 21.0 78.3 90.9 54 99 A T + 0 0 87 -2,-0.4 288,-0.1 288,-0.2 -1,-0.1 -0.382 9.2 174.1-131.6 61.3 20.8 79.2 94.6 55 100 A T - 0 0 30 -2,-0.2 286,-1.0 285,-0.1 108,-0.1 0.206 10.3-178.0 -46.6 175.3 22.2 76.6 97.0 56 101 A S - 0 0 61 284,-0.2 284,-0.2 286,-0.0 -1,-0.1 0.103 15.1-172.2-178.5 38.8 22.5 77.2 100.7 57 102 A P - 0 0 21 0, 0.0 282,-1.6 0, 0.0 3,-0.1 0.046 28.1-174.3 -63.4 152.3 24.1 74.2 102.5 58 103 A V S S+ 0 0 65 280,-0.2 270,-0.1 1,-0.1 279,-0.1 -0.028 79.9 77.3-122.5 25.5 24.6 73.5 106.2 59 104 A D S S- 0 0 62 268,-0.1 268,-0.2 280,-0.1 -1,-0.1 -0.366 78.0-158.0-125.8 55.2 26.6 70.4 105.4 60 105 A I - 0 0 9 266,-0.4 266,-1.2 277,-0.3 264,-0.1 0.054 17.1-124.0 -36.5 122.6 29.9 72.1 104.5 61 106 A L B -E 325 0E 24 264,-0.2 2,-0.4 105,-0.1 264,-0.2 -0.090 17.6-137.0 -66.7 178.6 32.0 69.7 102.4 62 107 A I - 0 0 25 262,-0.8 2,-0.4 261,-0.1 5,-0.1 -0.938 9.6-141.3-143.4 111.0 35.5 68.8 103.4 63 108 A I > - 0 0 26 22,-0.4 3,-0.6 -2,-0.4 261,-0.0 -0.594 17.8-124.8 -84.5 132.1 38.5 68.6 101.0 64 109 A D G > S+ 0 0 79 -2,-0.4 3,-1.3 1,-0.2 4,-0.2 0.825 106.9 42.7 -25.2 -77.7 41.1 65.9 101.3 65 110 A S G 3 S+ 0 0 99 1,-0.3 3,-0.4 2,-0.1 2,-0.3 0.830 116.2 49.4 -48.1 -42.5 44.3 68.0 101.6 66 111 A V G < S+ 0 0 8 -3,-0.6 3,-0.4 1,-0.2 -1,-0.3 -0.201 81.2 109.9 -92.5 42.6 42.6 70.5 104.0 67 112 A V X + 0 0 40 -3,-1.3 3,-2.5 -2,-0.3 -1,-0.2 0.917 63.6 62.6 -86.3 -51.3 41.3 67.6 106.3 68 113 A N T 3 S+ 0 0 82 -3,-0.4 -1,-0.2 1,-0.3 51,-0.1 0.285 97.8 63.6 -55.1 5.4 43.5 68.1 109.3 69 114 A R T 3 S+ 0 0 74 -3,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.503 97.6 59.1-105.8 -13.8 41.9 71.6 109.7 70 115 A T < + 0 0 4 -3,-2.5 -1,-0.2 -4,-0.1 19,-0.0 -0.962 63.3 131.8-123.9 117.8 38.4 70.2 110.3 71 116 A Y > - 0 0 19 -2,-0.5 3,-2.1 -3,-0.1 165,-0.2 -0.966 64.3 -70.2-158.7 157.4 37.7 68.0 113.2 72 117 A P T 3 S+ 0 0 0 0, 0.0 165,-0.2 0, 0.0 3,-0.1 -0.315 119.4 15.0 -61.3 137.2 35.1 67.9 115.9 73 118 A G T 3 S+ 0 0 0 163,-3.1 164,-0.1 1,-0.3 129,-0.0 0.186 90.4 138.1 86.6 -15.6 35.5 70.7 118.4 74 119 A A < - 0 0 0 -3,-2.1 162,-3.7 162,-0.3 2,-0.4 -0.237 48.5-134.5 -60.6 147.9 37.9 72.7 116.2 75 120 A V E +F 235 0E 3 160,-0.2 15,-2.4 15,-0.1 2,-0.3 -0.910 30.5 176.8-106.3 138.1 37.4 76.5 116.1 76 121 A Q E -FG 234 89E 0 158,-3.4 158,-3.1 -2,-0.4 2,-0.7 -0.919 33.5-101.1-141.3 161.5 37.5 78.2 112.7 77 122 A L E -FG 233 88E 13 11,-2.2 2,-1.5 -2,-0.3 11,-0.5 -0.772 26.3-138.7 -92.6 119.3 37.1 81.5 111.0 78 123 A A + 0 0 0 154,-3.3 2,-0.3 -2,-0.7 -1,-0.1 -0.538 59.6 114.9 -71.2 87.1 33.8 82.1 109.3 79 124 A N S >> S- 0 0 27 -2,-1.5 4,-2.6 152,-0.2 3,-1.4 -0.841 81.9 -72.6-150.8-178.1 35.1 83.9 106.1 80 125 A K T 34 S+ 0 0 138 1,-0.3 6,-0.1 -2,-0.3 4,-0.1 0.817 127.3 52.3 -56.8 -31.5 35.6 83.9 102.4 81 126 A A T 34>S+ 0 0 35 2,-0.2 5,-2.7 1,-0.1 3,-0.3 0.784 109.8 50.3 -76.0 -22.9 38.3 81.2 102.6 82 127 A F T X45S+ 0 0 1 -3,-1.4 3,-3.8 1,-0.2 4,-0.2 0.983 106.2 53.8 -65.4 -63.3 35.9 79.1 104.7 83 128 A A T 3<5S+ 0 0 5 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.517 108.2 54.6 -49.7 -1.5 33.2 79.5 102.1 84 129 A D T 3 5S- 0 0 70 -3,-0.3 -1,-0.3 -5,-0.3 -2,-0.2 0.194 120.7-103.9-125.7 10.1 35.8 78.3 99.7 85 130 A N T < 5S+ 0 0 29 -3,-3.8 -22,-0.4 1,-0.1 -3,-0.2 0.612 98.8 95.8 78.8 18.0 36.6 75.0 101.4 86 131 A Q < - 0 0 89 -5,-2.7 -3,-0.1 -4,-0.2 -1,-0.1 -0.598 60.3-171.3-130.6 64.6 40.0 76.2 102.9 87 132 A P - 0 0 3 0, 0.0 2,-0.6 0, 0.0 -5,-0.1 -0.267 22.6-122.8 -70.0 146.8 38.9 77.2 106.3 88 133 A S E -G 77 0E 54 -11,-0.5 -11,-2.2 2,-0.0 2,-0.2 -0.775 23.7-135.6 -87.5 127.2 41.4 79.0 108.5 89 134 A L E -G 76 0E 53 -2,-0.6 2,-0.7 -13,-0.2 -13,-0.2 -0.513 7.0-143.1 -75.7 143.8 42.0 77.2 111.7 90 135 A L - 0 0 9 -15,-2.4 2,-0.1 -2,-0.2 -15,-0.1 -0.616 19.3-158.5-114.8 78.7 42.1 79.3 114.8 91 136 A V + 0 0 103 -2,-0.7 2,-0.3 134,-0.1 27,-0.0 -0.270 29.5 135.6 -63.4 123.1 44.8 77.8 117.1 92 137 A A - 0 0 15 -2,-0.1 -17,-0.1 125,-0.0 -2,-0.1 -0.983 59.8 -78.3-162.8 152.9 44.6 78.6 120.9 93 138 A K - 0 0 130 -2,-0.3 121,-1.5 120,-0.1 2,-0.3 -0.313 55.6-148.0 -60.5 140.4 44.9 76.8 124.2 94 139 A R B -N 213 0F 23 119,-0.3 119,-0.3 121,-0.0 121,-0.1 -0.815 16.3-130.5-120.8 144.9 41.7 75.0 125.0 95 140 A K - 0 0 53 117,-1.2 119,-0.1 -2,-0.3 -1,-0.0 -0.361 56.5 -82.3 -71.4 167.2 39.6 73.9 128.0 96 141 A P - 0 0 71 0, 0.0 2,-0.4 0, 0.0 19,-0.2 -0.378 51.4-159.0 -76.4 162.1 38.7 70.2 127.8 97 142 A L E -O 114 0G 10 17,-2.8 17,-3.0 -3,-0.1 2,-0.6 -0.999 15.4-126.6-143.5 141.2 35.7 69.2 125.6 98 143 A N E -O 113 0G 51 -2,-0.4 106,-2.6 15,-0.2 2,-0.4 -0.774 22.7-175.7 -89.9 122.5 33.3 66.4 125.3 99 144 A I E -OP 112 203G 0 13,-1.7 13,-2.7 -2,-0.6 2,-0.4 -0.974 5.5-168.3-112.1 137.0 32.9 64.7 121.9 100 145 A S E -O 111 0G 36 102,-1.8 102,-0.4 -2,-0.4 11,-0.2 -0.890 10.4-144.3-133.1 104.3 30.2 62.0 121.6 101 146 A I - 0 0 1 9,-0.8 100,-0.2 -2,-0.4 9,-0.1 -0.052 7.1-143.9 -54.5 157.3 29.9 59.6 118.6 102 147 A D + 0 0 65 98,-0.3 4,-0.2 4,-0.1 -1,-0.1 0.116 40.0 158.0-107.8 21.3 26.4 58.4 117.3 103 148 A L - 0 0 5 2,-0.1 4,-0.4 7,-0.1 3,-0.1 -0.086 53.5-105.2 -52.8 146.7 27.4 54.8 116.3 104 149 A P S S+ 0 0 25 0, 0.0 2,-8.5 0, 0.0 -1,-0.1 0.798 105.1 81.1 -34.1 -66.2 24.7 52.1 116.1 105 150 A G S S- 0 0 2 1,-0.2 -2,-0.1 32,-0.0 33,-0.0 0.149 91.3-138.6 -45.3 36.1 25.4 50.2 119.3 106 151 A M + 0 0 92 -2,-8.5 -1,-0.2 -4,-0.2 2,-0.1 0.500 36.3 177.8 -7.7 82.4 23.4 52.9 121.1 107 152 A R - 0 0 23 -4,-0.4 3,-0.1 1,-0.1 -1,-0.1 -0.385 47.2-152.8 -97.4 168.9 25.7 53.3 124.2 108 153 A K S S+ 0 0 104 -2,-0.1 3,-0.4 2,-0.1 -1,-0.1 0.333 103.2 65.7-105.9 -11.0 25.7 55.5 127.2 109 154 A E S S+ 0 0 111 1,-0.2 -1,-0.1 -9,-0.0 -2,-0.0 -0.132 74.7 96.6 -96.7 34.4 29.5 54.8 127.0 110 155 A N + 0 0 36 -3,-0.1 -9,-0.8 -10,-0.1 -1,-0.2 0.822 59.5 87.8 -98.0 -34.7 29.8 56.7 123.8 111 156 A T E -O 100 0G 68 -3,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.400 53.8-174.3 -59.2 131.8 30.9 60.1 125.1 112 157 A I E -O 99 0G 46 -13,-2.7 -13,-1.7 -2,-0.1 2,-0.5 -0.908 17.1-139.2-116.3 160.8 34.6 60.7 125.5 113 158 A T E -O 98 0G 73 -2,-0.3 2,-0.4 -15,-0.2 -15,-0.2 -0.966 14.1-154.0-125.0 119.3 36.1 63.8 127.1 114 159 A V E -O 97 0G 15 -17,-3.0 -17,-2.8 -2,-0.5 8,-0.0 -0.753 8.1-155.4 -99.8 133.0 39.2 65.2 125.5 115 160 A Q S S+ 0 0 119 -2,-0.4 -1,-0.1 1,-0.3 -17,-0.0 0.951 89.8 23.3 -73.7 -51.6 41.6 67.3 127.6 116 161 A N S S- 0 0 88 -20,-0.1 2,-3.5 2,-0.1 -1,-0.3 -0.929 76.2-148.2-119.1 103.3 43.1 69.2 124.7 117 162 A P + 0 0 1 0, 0.0 2,-0.3 0, 0.0 -22,-0.1 -0.235 46.3 143.8 -64.8 53.0 40.8 69.4 121.7 118 163 A T >> - 0 0 70 -2,-3.5 4,-2.1 1,-0.1 3,-0.7 -0.781 63.5-107.1 -99.0 147.8 43.6 69.5 119.2 119 164 A Y H 3> S+ 0 0 96 -2,-0.3 4,-3.7 1,-0.2 5,-0.3 0.834 116.1 48.8 -34.6 -69.2 43.2 67.7 115.9 120 165 A G H 3> S+ 0 0 47 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.847 116.6 43.5 -44.2 -49.5 45.5 64.8 116.6 121 166 A N H <> S+ 0 0 76 -3,-0.7 4,-2.9 2,-0.2 5,-0.2 0.984 115.7 45.5 -58.3 -64.6 43.9 64.1 120.0 122 167 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 -6,-0.3 -2,-0.2 0.925 111.7 54.4 -46.9 -49.7 40.3 64.5 118.9 123 168 A A H X S+ 0 0 17 -4,-3.7 4,-2.3 -5,-0.3 -1,-0.2 0.955 111.4 45.5 -48.1 -57.5 41.1 62.3 115.8 124 169 A G H X S+ 0 0 24 -4,-2.6 4,-2.2 -5,-0.3 -2,-0.2 0.894 107.6 55.6 -52.0 -50.3 42.4 59.7 118.2 125 170 A A H X S+ 0 0 9 -4,-2.9 4,-2.2 2,-0.2 -1,-0.2 0.911 110.5 47.7 -50.6 -45.7 39.5 59.9 120.6 126 171 A V H X S+ 0 0 5 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.997 108.7 52.4 -57.3 -69.0 37.3 59.2 117.6 127 172 A D H X S+ 0 0 98 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.713 110.2 50.8 -31.7 -39.7 39.5 56.3 116.5 128 173 A D H X S+ 0 0 98 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.993 110.8 46.2 -65.3 -67.1 39.1 54.8 120.0 129 174 A L H X S+ 0 0 8 -4,-2.2 4,-1.8 1,-0.2 3,-0.3 0.832 112.2 53.9 -38.6 -47.3 35.3 55.1 120.1 130 175 A V H X S+ 0 0 27 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.994 111.7 40.5 -57.0 -63.1 35.2 53.6 116.7 131 176 A S H < S+ 0 0 68 -4,-2.1 4,-0.2 2,-0.2 -1,-0.2 0.477 110.6 61.9 -74.9 0.5 37.2 50.5 117.5 132 177 A T H >X S+ 0 0 50 -4,-1.3 4,-2.6 -3,-0.3 3,-2.1 0.928 110.7 36.8 -70.5 -73.0 35.4 50.2 120.8 133 178 A W H 3X>S+ 0 0 10 -4,-1.8 5,-0.9 1,-0.3 4,-0.5 0.895 115.1 58.9 -44.6 -43.9 32.0 49.8 119.2 134 179 A N H 3<5S+ 0 0 75 -4,-2.9 -1,-0.3 -5,-0.3 -3,-0.2 0.742 116.4 32.3 -62.8 -23.6 33.8 47.7 116.5 135 180 A E H <45S+ 0 0 160 -3,-2.1 2,-0.3 -4,-0.2 4,-0.2 0.874 128.5 33.7 -92.5 -59.5 35.0 45.3 119.1 136 181 A K H <5S+ 0 0 68 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.1 -0.118 138.7 13.5 -92.1 37.5 32.2 45.2 121.7 137 182 A Y T X5S+ 0 0 46 -4,-0.5 4,-2.2 -2,-0.3 -3,-0.2 0.296 81.2 123.7-176.5 -14.3 29.2 45.7 119.3 138 183 A S T 4> - 0 0 25 1,-0.1 4,-2.8 27,-0.0 3,-0.6 -0.822 64.4-120.4-109.1 155.8 29.4 74.7 84.2 157 202 A K H 3> S+ 0 0 37 -2,-0.3 4,-1.4 1,-0.2 5,-0.4 0.963 119.5 59.2 -48.5 -51.7 32.0 73.7 86.8 158 203 A S H 3> S+ 0 0 44 1,-0.2 4,-1.5 3,-0.1 -1,-0.2 0.871 113.3 36.6 -41.7 -41.3 30.4 76.6 88.7 159 204 A Q H <> S+ 0 0 4 -3,-0.6 4,-2.2 2,-0.2 -2,-0.2 0.898 111.9 51.0 -92.1 -44.3 27.0 74.9 88.6 160 205 A I H X S+ 0 0 1 -4,-2.8 4,-2.2 2,-0.2 3,-0.5 0.988 115.5 47.0 -56.6 -60.2 27.6 71.2 89.0 161 206 A A H X>S+ 0 0 10 -4,-1.4 5,-0.9 1,-0.2 4,-0.9 0.959 112.4 47.8 -35.8 -80.4 29.7 71.9 92.0 162 207 A S H <5S+ 0 0 6 -4,-1.5 -1,-0.2 -5,-0.4 -2,-0.2 0.770 122.9 35.7 -38.4 -36.1 27.2 74.3 93.5 163 208 A A H <5S+ 0 0 31 -4,-2.2 -2,-0.2 -3,-0.5 -1,-0.2 0.979 115.9 47.0 -89.4 -69.5 24.4 71.8 92.8 164 209 A L H <5S- 0 0 0 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.443 110.1-127.3 -33.8 -5.7 25.9 68.4 93.4 165 210 A N T <5 + 0 0 32 -4,-0.9 2,-0.2 -5,-0.3 -3,-0.2 0.859 68.4 112.3 33.5 54.8 27.2 70.2 96.6 166 211 A V S - 0 0 27 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.876 34.5-142.4-102.9 122.0 34.2 71.0 95.2 168 213 A A H > S+ 0 0 32 -2,-0.6 4,-2.6 1,-0.2 5,-0.3 0.860 96.4 39.2 -52.3 -55.3 34.6 72.0 91.5 169 214 A K H > S+ 0 0 149 1,-0.2 4,-3.8 2,-0.2 5,-0.3 0.994 114.7 53.5 -56.9 -59.2 38.2 71.2 90.9 170 215 A Y H > S+ 0 0 41 1,-0.2 4,-1.0 2,-0.2 -2,-0.2 0.848 113.9 44.0 -43.9 -45.2 38.2 68.1 93.0 171 216 A L H >X S+ 0 0 1 -4,-2.6 4,-3.1 2,-0.2 3,-0.8 0.954 116.1 43.3 -64.4 -57.1 35.3 66.8 90.9 172 217 A D H 3X S+ 0 0 50 -4,-2.6 4,-0.7 1,-0.3 -2,-0.2 0.841 108.7 60.6 -64.0 -32.4 36.6 67.7 87.5 173 218 A N H 3< S+ 0 0 136 -4,-3.8 -1,-0.3 -5,-0.3 -2,-0.2 0.872 115.8 32.7 -59.8 -34.1 40.0 66.5 88.5 174 219 A S H << S+ 0 0 39 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.829 131.5 28.9 -93.8 -35.7 38.5 63.0 89.0 175 220 A L H < S- 0 0 15 -4,-3.1 -3,-0.2 -5,-0.1 -2,-0.1 0.902 83.1-142.3 -95.3 -51.8 35.7 62.9 86.4 176 221 A N < - 0 0 112 -4,-0.7 2,-0.7 -5,-0.3 -4,-0.1 0.894 15.3-157.2 86.4 46.4 36.8 65.2 83.4 177 222 A I - 0 0 7 1,-0.2 2,-4.3 2,-0.1 -1,-0.2 -0.389 11.3-145.5 -61.3 102.6 33.5 66.7 82.4 178 223 A D > + 0 0 70 -2,-0.7 4,-1.3 1,-0.2 5,-0.3 -0.238 24.7 179.7 -61.3 58.6 33.8 67.9 78.8 179 224 A F H > + 0 0 33 -2,-4.3 4,-0.5 1,-0.2 -1,-0.2 0.605 69.8 62.8 -38.8 -13.7 31.5 70.8 79.7 180 225 A N H >> S+ 0 0 113 2,-0.3 4,-2.0 3,-0.1 3,-1.5 0.975 93.3 49.2 -85.2 -70.9 32.0 71.8 76.1 181 226 A A H >4>S+ 0 0 5 1,-0.3 5,-1.2 -3,-0.2 3,-1.0 0.940 118.8 49.2 -28.3 -59.0 30.5 69.1 73.9 182 227 A V H 3<5S+ 0 0 6 -4,-1.3 3,-0.4 1,-0.2 -1,-0.3 0.842 99.4 63.3 -49.5 -39.2 27.7 69.7 76.4 183 228 A A H <<5S+ 0 0 29 -3,-1.5 2,-0.4 -4,-0.5 -1,-0.2 0.862 117.1 27.7 -67.4 -29.8 27.7 73.4 76.0 184 229 A N T <<5S- 0 0 77 -4,-2.0 2,-4.2 -3,-1.0 -1,-0.3 -0.871 116.3 -80.3-133.6 102.1 26.7 73.0 72.4 185 230 A G T 5S+ 0 0 5 -3,-0.4 -3,-0.2 -2,-0.4 -4,-0.1 0.169 98.2 102.8 42.9 -21.6 24.7 69.9 71.2 186 231 A E S S- 0 0 82 1,-0.1 3,-3.1 -3,-0.1 4,-0.2 -0.973 79.2-131.0-122.5 133.3 29.6 80.4 126.7 209 254 A P G > S+ 0 0 10 0, 0.0 3,-2.1 0, 0.0 4,-0.3 0.821 106.0 65.9 -53.2 -38.2 32.3 80.8 124.1 210 255 A S G > S+ 0 0 11 1,-0.3 3,-1.9 -207,-0.2 7,-0.1 0.801 84.7 75.5 -46.9 -34.8 34.9 81.5 126.7 211 256 A D G < S+ 0 0 62 -3,-3.1 -1,-0.3 1,-0.3 -4,-0.1 0.501 87.7 62.0 -59.4 -2.3 34.3 77.9 127.9 212 257 A L G < S+ 0 0 4 -3,-2.1 -117,-1.2 -4,-0.2 2,-0.4 0.706 98.2 61.0 -96.8 -22.2 36.3 76.8 124.9 213 258 A F B < S-N 94 0F 2 -3,-1.9 -119,-0.3 -119,-0.3 -120,-0.1 -0.854 82.0-112.0-119.2 137.3 39.6 78.4 125.8 214 259 A D - 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