==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 17-OCT-06 2ISE . COMPND 2 MOLECULE: NEUROTOXIN BONT/A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR A.T.BRUNGER,C.M.STEGMANN . 842 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39515.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 523 62.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 102 12.1 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 . 10 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 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 . 74 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 2 0 0 2 2 0 0 0 4 2 0 0 2 0 0 2 0 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 2 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 PARALLEL BRIDGES PER LADDER . 6 4 8 6 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 . 6 4 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 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 2 A P 0 0 4 0, 0.0 97,-0.1 0, 0.0 96,-0.1 0.000 360.0 360.0 360.0-146.3 -28.4 -20.5 -18.9 2 3 A F - 0 0 99 96,-0.1 2,-0.7 1,-0.1 93,-0.0 -0.250 360.0-134.5 -54.7 139.8 -27.4 -19.6 -22.5 3 4 A V - 0 0 7 1,-0.2 35,-0.1 88,-0.1 -1,-0.1 -0.905 8.4-154.4-105.8 111.5 -24.7 -16.8 -22.5 4 5 A N S S+ 0 0 150 -2,-0.7 2,-0.3 33,-0.3 -1,-0.2 0.888 75.0 33.1 -49.4 -52.1 -25.5 -14.1 -25.0 5 6 A K S S- 0 0 90 32,-0.1 2,-1.4 1,-0.0 0, 0.0 -0.750 81.6-116.0-112.1 159.8 -22.0 -12.9 -25.6 6 7 A Q - 0 0 183 -2,-0.3 82,-0.1 85,-0.0 -2,-0.1 -0.656 42.3-149.9 -91.5 80.2 -18.6 -14.6 -25.6 7 8 A F - 0 0 7 -2,-1.4 2,-0.4 80,-0.1 84,-0.1 -0.083 9.0-157.5 -50.6 144.9 -17.0 -12.8 -22.6 8 9 A N > - 0 0 67 1,-0.1 3,-1.2 79,-0.0 76,-0.1 -0.981 21.8-130.2-124.2 137.3 -13.3 -12.3 -22.5 9 10 A Y T 3 S+ 0 0 4 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.843 108.1 56.2 -58.0 -32.8 -11.6 -11.7 -19.2 10 11 A K T 3 S+ 0 0 138 70,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.723 77.0 118.9 -72.5 -21.6 -9.9 -8.6 -20.6 11 12 A D S < S- 0 0 51 -3,-1.2 3,-0.1 1,-0.1 -4,-0.0 -0.172 71.5-111.5 -49.0 128.9 -13.1 -6.9 -21.7 12 13 A P - 0 0 70 0, 0.0 -1,-0.1 0, 0.0 424,-0.1 -0.237 36.8 -90.4 -64.0 151.5 -13.5 -3.6 -19.8 13 14 A V + 0 0 8 422,-0.2 6,-0.2 1,-0.1 422,-0.2 -0.245 41.4 174.3 -59.3 148.8 -16.2 -3.1 -17.2 14 15 A N - 0 0 61 4,-2.7 2,-2.3 -3,-0.1 5,-0.2 0.197 41.8-125.9-140.6 9.3 -19.5 -1.8 -18.6 15 16 A G S S+ 0 0 19 3,-1.8 4,-0.1 1,-0.2 -2,-0.1 -0.040 97.3 80.5 68.6 -39.4 -21.6 -1.9 -15.4 16 17 A V S S- 0 0 99 -2,-2.3 -1,-0.2 2,-0.1 3,-0.1 0.993 121.4 -18.4 -59.7 -82.4 -24.1 -4.0 -17.5 17 18 A D S S+ 0 0 24 1,-0.2 19,-2.9 18,-0.1 2,-0.4 0.394 134.0 57.6-111.6 0.5 -22.7 -7.5 -17.6 18 19 A I E S+A 35 0A 4 17,-0.2 -4,-2.7 -6,-0.1 -3,-1.8 -0.980 71.0 139.0-132.5 119.8 -19.1 -6.8 -16.6 19 20 A A E -A 34 0A 1 15,-1.7 15,-3.4 -2,-0.4 2,-0.5 -0.953 53.1-102.4-153.8 170.9 -18.4 -5.0 -13.3 20 21 A Y E +A 33 0A 9 117,-0.4 117,-2.6 -2,-0.3 2,-0.3 -0.853 50.4 174.5 -97.7 132.6 -16.4 -4.7 -10.1 21 22 A I E -AB 32 136A 0 11,-2.3 11,-2.1 -2,-0.5 2,-0.4 -0.920 27.5-146.2-141.0 165.2 -18.2 -6.2 -7.1 22 23 A K E - B 0 135A 42 113,-2.0 113,-2.5 -2,-0.3 8,-0.0 -0.985 19.7-132.2-132.3 142.1 -17.9 -7.1 -3.5 23 24 A I - 0 0 8 -2,-0.4 2,-1.6 111,-0.2 6,-0.2 -0.698 33.5-102.4 -93.1 144.0 -19.5 -10.1 -1.6 24 25 A P + 0 0 22 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.479 68.5 144.0 -67.7 91.0 -21.4 -9.6 1.7 25 26 A N - 0 0 38 -2,-1.6 4,-0.2 2,-0.2 26,-0.1 -0.975 62.5-124.8-135.4 149.2 -18.7 -10.8 4.0 26 27 A A S S+ 0 0 112 -2,-0.3 2,-0.4 2,-0.1 -1,-0.0 0.263 88.4 89.7 -72.2 14.1 -17.5 -9.9 7.5 27 28 A G S S- 0 0 35 23,-0.2 2,-2.1 24,-0.0 -2,-0.2 -0.892 92.9-103.9-117.8 146.6 -14.0 -9.5 6.0 28 29 A Q + 0 0 210 -2,-0.4 2,-0.3 1,-0.0 -2,-0.1 -0.416 54.1 179.2 -65.1 83.1 -12.3 -6.5 4.5 29 30 A M - 0 0 19 -2,-2.1 -4,-0.1 -4,-0.2 21,-0.0 -0.681 20.5-142.7 -92.4 141.6 -12.7 -7.6 0.9 30 31 A Q - 0 0 86 -2,-0.3 534,-0.2 1,-0.1 -9,-0.1 -0.655 36.8 -86.3 -96.7 157.0 -11.5 -5.6 -2.1 31 32 A P - 0 0 1 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.323 41.2-159.0 -66.3 145.1 -13.5 -5.5 -5.3 32 33 A V E -A 21 0A 9 -11,-2.1 -11,-2.3 531,-0.1 2,-0.4 -0.935 26.1-106.4-123.8 148.1 -13.1 -8.2 -8.0 33 34 A K E -A 20 0A 9 529,-1.9 2,-0.3 -2,-0.3 -13,-0.2 -0.599 48.8-179.0 -72.4 125.0 -13.9 -8.1 -11.7 34 35 A A E -A 19 0A 0 -15,-3.4 -15,-1.7 -2,-0.4 2,-0.4 -0.837 20.2-138.1-126.8 163.6 -17.0 -10.3 -12.2 35 36 A F E -AC 18 43A 0 8,-2.5 8,-2.6 -2,-0.3 2,-1.2 -0.979 4.8-150.7-130.7 128.2 -19.2 -11.4 -15.1 36 37 A K E + C 0 42A 51 -19,-2.9 6,-0.2 -2,-0.4 3,-0.1 -0.770 20.0 176.3 -94.9 93.5 -23.0 -11.6 -15.4 37 38 A I E - 0 0 5 -2,-1.2 -33,-0.3 4,-0.7 2,-0.3 0.543 68.0 -4.6 -76.8 -6.7 -23.3 -14.5 -17.8 38 39 A H E > S- C 0 41A 53 3,-1.2 3,-2.3 -35,-0.1 -1,-0.2 -0.948 99.8 -60.5-175.6 158.8 -27.1 -14.5 -17.6 39 40 A N T 3 S+ 0 0 85 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.293 123.7 2.1 -52.3 132.2 -29.9 -12.8 -15.6 40 41 A K T 3 S+ 0 0 36 107,-0.2 109,-2.4 1,-0.1 110,-2.1 0.408 114.1 98.3 69.7 1.5 -29.3 -13.6 -11.9 41 42 A I E < +Cd 38 150A 0 -3,-2.3 -3,-1.2 108,-0.2 -4,-0.7 -0.971 46.9 179.4-128.0 123.7 -26.1 -15.5 -12.5 42 43 A W E -Cd 36 151A 0 108,-2.9 110,-2.9 -2,-0.4 2,-0.4 -0.854 15.9-150.0-121.4 158.0 -22.5 -14.3 -12.1 43 44 A V E -Cd 35 152A 0 -8,-2.6 -8,-2.5 -2,-0.3 110,-0.2 -0.987 4.1-167.5-126.4 129.8 -19.1 -15.8 -12.5 44 45 A I E - d 0 153A 0 108,-3.2 2,-2.7 -2,-0.4 110,-1.2 -0.905 11.5-154.8-119.6 98.4 -16.1 -14.7 -10.5 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.381 59.8 102.3 -73.6 68.2 -12.9 -16.2 -12.1 46 47 A E E S- 0 0 30 -2,-2.7 108,-1.4 40,-0.1 2,-0.2 -0.983 82.9 -96.3-148.3 153.5 -10.9 -16.0 -8.8 47 48 A R E - d 0 154A 13 30,-0.4 2,-1.3 -2,-0.3 109,-0.2 -0.523 51.8-110.5 -68.4 137.5 -9.8 -18.4 -6.1 48 49 A D + 0 0 0 107,-0.9 109,-0.2 106,-0.6 4,-0.2 -0.594 66.6 136.8 -80.8 96.0 -12.4 -18.1 -3.4 49 50 A T + 0 0 41 -2,-1.3 -1,-0.2 107,-0.1 6,-0.1 0.058 66.8 65.7-117.3 18.0 -10.7 -16.4 -0.4 50 51 A F S S+ 0 0 30 -3,-0.1 -23,-0.2 -21,-0.0 -2,-0.1 0.789 89.0 54.7-107.6 -44.8 -13.8 -14.1 0.2 51 52 A T S S+ 0 0 7 1,-0.1 -2,-0.1 4,-0.1 5,-0.1 0.938 105.1 50.3 -61.2 -53.2 -16.7 -16.3 1.3 52 53 A N > - 0 0 44 3,-0.3 3,-1.7 -4,-0.2 -1,-0.1 -0.820 68.5-154.9 -96.9 119.6 -15.1 -18.1 4.2 53 54 A P T 3 S+ 0 0 96 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.850 96.8 51.6 -56.4 -40.1 -13.4 -15.8 6.8 54 55 A E T 3 S+ 0 0 179 1,-0.2 3,-0.1 2,-0.1 -2,-0.0 0.146 105.4 61.0 -86.8 20.9 -11.1 -18.6 8.0 55 56 A E < + 0 0 57 -3,-1.7 -3,-0.3 -6,-0.1 -1,-0.2 -0.308 57.8 128.3-140.8 51.1 -10.1 -19.3 4.4 56 57 A G + 0 0 45 -3,-0.5 2,-0.3 -5,-0.1 -7,-0.1 0.538 68.6 49.6 -86.2 -8.2 -8.5 -16.0 3.2 57 58 A D S S- 0 0 92 2,-0.1 100,-0.3 -9,-0.1 -9,-0.0 -0.968 79.8-124.9-133.0 150.0 -5.3 -17.6 2.0 58 59 A L + 0 0 38 -2,-0.3 15,-0.2 98,-0.1 -3,-0.0 0.073 61.0 142.0 -79.8 26.8 -4.6 -20.6 -0.3 59 60 A N - 0 0 111 1,-0.1 -2,-0.1 13,-0.1 98,-0.1 -0.571 49.7-129.7 -74.0 122.0 -2.4 -22.1 2.4 60 61 A P - 0 0 72 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.327 24.7-110.9 -69.3 152.4 -2.8 -26.0 2.5 61 62 A P - 0 0 49 0, 0.0 5,-0.1 0, 0.0 0, 0.0 -0.275 55.8 -57.6 -78.1 168.6 -3.5 -27.6 5.9 62 63 A P > - 0 0 84 0, 0.0 4,-0.8 0, 0.0 3,-0.1 -0.140 52.6-118.4 -46.5 137.9 -1.0 -29.9 7.8 63 64 A E T >4 S+ 0 0 175 1,-0.2 3,-0.7 2,-0.2 0, 0.0 0.851 113.8 54.8 -48.0 -39.3 -0.0 -32.8 5.6 64 65 A A T 34 S+ 0 0 96 1,-0.2 -1,-0.2 3,-0.0 0, 0.0 0.964 107.6 45.6 -60.4 -56.3 -1.5 -35.1 8.2 65 66 A K T 34 S+ 0 0 163 -3,-0.1 2,-0.6 2,-0.1 -1,-0.2 0.491 88.6 114.4 -68.0 -2.2 -5.0 -33.6 8.3 66 67 A Q << - 0 0 50 -4,-0.8 4,-0.1 -3,-0.7 -3,-0.0 -0.615 68.2-132.6 -76.4 116.6 -4.9 -33.5 4.4 67 68 A V - 0 0 91 -2,-0.6 3,-0.1 2,-0.1 -2,-0.1 -0.411 15.6-121.1 -68.3 141.6 -7.6 -35.9 3.1 68 69 A P S S+ 0 0 25 0, 0.0 2,-1.7 0, 0.0 351,-0.2 0.839 107.9 64.7 -51.2 -38.2 -6.4 -38.3 0.4 69 70 A V S S+ 0 0 67 349,-0.1 2,-0.3 350,-0.1 -2,-0.1 -0.506 90.8 91.9 -87.6 67.8 -9.1 -36.8 -2.0 70 71 A S - 0 0 2 -2,-1.7 2,-0.3 -3,-0.1 302,-0.1 -0.962 49.1-166.0-152.6 168.7 -7.5 -33.4 -2.2 71 72 A Y - 0 0 40 -2,-0.3 88,-1.9 2,-0.0 89,-0.5 -0.921 4.9-159.1-163.6 134.0 -5.1 -31.2 -4.1 72 73 A Y B +H 158 0B 48 -2,-0.3 2,-0.2 86,-0.2 86,-0.1 -0.877 21.3 149.0-121.8 151.7 -3.3 -27.9 -3.7 73 74 A D > - 0 0 52 84,-0.5 3,-0.6 -2,-0.3 -14,-0.0 -0.610 22.3-165.2-176.8 109.9 -1.7 -25.3 -6.0 74 75 A S T 3 S+ 0 0 86 1,-0.2 -16,-0.1 -2,-0.2 -27,-0.1 0.528 86.7 68.1 -81.8 -5.3 -1.5 -21.6 -5.3 75 76 A T T > S+ 0 0 77 2,-0.1 3,-1.5 3,-0.0 4,-0.3 0.720 74.4 107.7 -84.6 -20.5 -0.6 -20.8 -8.9 76 77 A Y T < S+ 0 0 4 -3,-0.6 -29,-0.1 1,-0.3 -3,-0.1 -0.383 91.7 3.4 -63.4 127.6 -4.0 -21.9 -10.2 77 78 A L T 3 S+ 0 0 5 -2,-0.2 -30,-0.4 -31,-0.1 -1,-0.3 0.775 95.5 118.3 67.9 30.8 -6.1 -18.9 -11.3 78 79 A S < + 0 0 64 -3,-1.5 2,-0.3 -32,-0.1 -2,-0.1 0.642 61.7 62.2 -98.0 -18.0 -3.3 -16.4 -10.6 79 80 A T S > S- 0 0 59 -4,-0.3 4,-2.2 1,-0.1 3,-0.2 -0.776 81.4-123.0-112.3 155.2 -2.9 -15.1 -14.2 80 81 A D H > S+ 0 0 62 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.860 113.1 56.0 -60.7 -37.1 -5.3 -13.3 -16.5 81 82 A N H > S+ 0 0 134 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.899 109.8 46.4 -62.5 -39.5 -4.9 -16.0 -19.2 82 83 A E H > S+ 0 0 52 2,-0.2 4,-2.6 -3,-0.2 -2,-0.2 0.868 111.6 50.3 -68.6 -40.2 -6.0 -18.6 -16.6 83 84 A K H X S+ 0 0 15 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.911 111.1 49.9 -65.1 -40.4 -8.9 -16.4 -15.5 84 85 A D H X S+ 0 0 35 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.930 111.7 47.6 -63.2 -44.9 -10.0 -16.0 -19.1 85 86 A N H X S+ 0 0 38 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.899 112.2 50.4 -62.3 -42.0 -9.7 -19.8 -19.7 86 87 A Y H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.947 109.7 50.2 -59.0 -52.8 -11.7 -20.4 -16.5 87 88 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.898 113.4 45.5 -53.7 -46.2 -14.5 -18.0 -17.5 88 89 A K H X S+ 0 0 63 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.797 110.8 54.1 -70.5 -29.4 -14.7 -19.6 -20.9 89 90 A G H X S+ 0 0 2 -4,-1.9 4,-2.1 -5,-0.2 -2,-0.2 0.942 110.8 44.7 -70.0 -45.5 -14.7 -23.1 -19.4 90 91 A V H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.939 113.5 50.4 -62.5 -47.7 -17.6 -22.2 -17.1 91 92 A T H X S+ 0 0 21 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.914 110.3 50.2 -56.6 -45.1 -19.6 -20.5 -19.9 92 93 A K H X S+ 0 0 27 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.886 109.2 51.0 -63.5 -38.8 -19.1 -23.5 -22.1 93 94 A L H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.875 107.3 53.4 -68.1 -34.8 -20.3 -25.9 -19.4 94 95 A F H X S+ 0 0 0 -4,-2.2 4,-3.3 2,-0.2 -1,-0.2 0.920 109.7 49.0 -64.3 -40.7 -23.4 -23.8 -18.9 95 96 A E H X S+ 0 0 21 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.907 109.7 51.0 -64.1 -41.9 -24.1 -24.1 -22.7 96 97 A R H < S+ 0 0 3 -4,-2.2 4,-0.3 2,-0.2 -1,-0.2 0.917 114.7 44.0 -60.5 -42.8 -23.6 -27.9 -22.6 97 98 A I H >< S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.2 6,-0.4 0.945 115.7 46.8 -66.4 -48.9 -26.1 -28.1 -19.7 98 99 A Y H 3< S+ 0 0 63 -4,-3.3 6,-0.2 1,-0.3 -2,-0.2 0.761 96.9 73.8 -65.0 -25.5 -28.5 -25.7 -21.4 99 100 A S T 3< S+ 0 0 27 -4,-2.2 -1,-0.3 -5,-0.2 2,-0.2 0.658 92.0 68.7 -64.6 -13.6 -28.1 -27.6 -24.6 100 101 A T S <> S- 0 0 15 -3,-1.5 4,-2.2 -4,-0.3 5,-0.1 -0.688 87.5-125.0-103.1 156.6 -30.3 -30.4 -23.0 101 102 A D H > S+ 0 0 112 -2,-0.2 4,-2.2 2,-0.2 5,-0.1 0.910 113.6 49.7 -66.7 -39.8 -34.0 -30.2 -22.2 102 103 A L H > S+ 0 0 7 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.922 112.4 47.0 -63.4 -44.6 -33.2 -31.1 -18.6 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.5 1,-0.2 -5,-0.2 0.882 109.8 53.7 -64.8 -38.0 -30.5 -28.5 -18.3 104 105 A R H X S+ 0 0 83 -4,-2.2 4,-1.7 -7,-0.3 -1,-0.2 0.914 110.7 47.1 -62.5 -42.8 -32.7 -25.9 -19.9 105 106 A M H X S+ 0 0 86 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.855 111.8 49.2 -68.1 -37.6 -35.4 -26.6 -17.2 106 107 A L H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.946 110.9 49.4 -67.6 -47.5 -33.0 -26.6 -14.3 107 108 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.873 111.0 50.5 -60.3 -36.9 -31.5 -23.3 -15.3 108 109 A T H X S+ 0 0 65 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.927 110.4 49.0 -67.5 -43.7 -34.9 -21.8 -15.7 109 110 A S H X S+ 0 0 10 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.915 112.1 50.2 -62.2 -38.4 -35.9 -23.0 -12.3 110 111 A I H >< S+ 0 0 0 -4,-2.9 3,-0.7 1,-0.2 -2,-0.2 0.934 108.6 50.9 -65.9 -43.8 -32.7 -21.5 -10.9 111 112 A V H 3< S+ 0 0 21 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.876 113.8 44.7 -61.3 -38.0 -33.3 -18.1 -12.6 112 113 A R H 3< S+ 0 0 83 -4,-2.0 2,-1.3 1,-0.2 -1,-0.2 0.573 88.1 93.5 -83.7 -9.1 -36.8 -17.8 -11.2 113 114 A G << + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.7 3,-0.1 -0.136 55.5 172.6 -79.5 43.7 -35.8 -19.0 -7.7 114 115 A I - 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0 0 18 -4,-0.2 -1,-0.2 1,-0.1 2,-0.2 -0.566 69.5-113.4-103.4 166.5 -39.4 -2.8 -6.8 308 309 A S > - 0 0 68 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.514 30.2-112.6 -90.7 161.8 -43.0 -2.4 -5.8 309 310 A L H > S+ 0 0 34 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.902 117.7 52.0 -63.2 -39.3 -44.9 -4.7 -3.5 310 311 A Q H > S+ 0 0 102 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.880 108.1 51.6 -63.8 -39.9 -47.1 -5.9 -6.3 311 312 A Y H > S+ 0 0 136 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.961 112.7 43.7 -61.4 -53.8 -44.1 -6.8 -8.5 312 313 A M H X S+ 0 0 6 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.867 110.6 55.8 -62.2 -36.0 -42.4 -8.8 -5.8 313 314 A K H X S+ 0 0 28 -4,-2.3 4,-0.9 -5,-0.2 -1,-0.2 0.899 111.7 44.8 -62.2 -37.2 -45.7 -10.5 -4.9 314 315 A N H X S+ 0 0 57 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.902 109.2 55.9 -70.7 -43.1 -45.8 -11.5 -8.6 315 316 A V H X S+ 0 0 21 -4,-2.9 4,-1.7 1,-0.2 -2,-0.2 0.933 112.2 41.8 -55.4 -47.5 -42.2 -12.6 -8.7 316 317 A F H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 6,-0.3 0.711 107.5 61.9 -75.9 -17.3 -42.8 -15.0 -5.8 317 318 A K H X>S+ 0 0 66 -4,-0.9 5,-1.5 -5,-0.2 4,-0.6 0.910 107.9 44.0 -70.9 -40.5 -46.1 -16.1 -7.3 318 319 A E H <5S+ 0 0 105 -4,-2.2 -2,-0.2 3,-0.2 -1,-0.2 0.869 114.5 50.2 -70.2 -38.0 -44.2 -17.4 -10.3 319 320 A K H <5S+ 0 0 0 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.1 0.957 120.1 31.4 -66.7 -54.7 -41.4 -19.0 -8.2 320 321 A Y H <5S- 0 0 4 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.478 104.0-126.3 -85.0 -0.1 -43.6 -20.9 -5.7 321 322 A L T <5 - 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0 0 121 -2,-0.5 4,-2.4 1,-0.1 5,-0.2 -0.133 21.7-118.7 -52.3 142.8 10.4 44.4 1.9 697 276 B S H > S+ 0 0 102 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.757 114.9 59.0 -54.8 -27.0 13.4 42.6 0.4 698 277 B L H > S+ 0 0 132 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.961 107.1 43.2 -67.4 -53.0 14.4 41.7 4.0 699 278 B Q H > S+ 0 0 54 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.896 115.8 50.0 -59.5 -40.0 11.2 39.8 4.6 700 279 B E H X S+ 0 0 37 -4,-2.4 4,-1.2 1,-0.2 -1,-0.2 0.813 113.1 46.7 -68.0 -30.6 11.5 38.2 1.2 701 280 B N H X S+ 0 0 67 -4,-1.6 4,-1.7 -5,-0.2 -2,-0.2 0.728 104.9 60.8 -83.5 -24.0 15.2 37.3 1.9 702 281 B E H X S+ 0 0 103 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.913 109.0 42.0 -68.3 -44.1 14.3 35.9 5.4 703 282 B F H X S+ 0 0 11 -4,-1.5 4,-3.3 2,-0.2 5,-0.3 0.881 110.4 57.2 -69.1 -40.6 12.0 33.2 3.8 704 283 B R H X S+ 0 0 55 -4,-1.2 4,-0.9 1,-0.2 -1,-0.2 0.899 111.6 42.7 -58.8 -39.5 14.4 32.5 1.1 705 284 B L H X S+ 0 0 83 -4,-1.7 4,-1.9 2,-0.2 3,-0.2 0.921 112.7 53.5 -71.2 -44.5 17.0 31.7 3.7 706 285 B Y H X S+ 0 0 107 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.909 113.9 41.4 -55.5 -46.7 14.5 29.7 5.8 707 286 B Y H X S+ 0 0 5 -4,-3.3 4,-1.7 1,-0.2 -1,-0.2 0.663 107.6 63.0 -77.9 -16.5 13.5 27.6 2.8 708 287 B Y H X S+ 0 0 48 -4,-0.9 4,-1.4 -5,-0.3 -2,-0.2 0.880 104.4 47.4 -72.1 -40.2 17.1 27.3 1.7 709 288 B N H X S+ 0 0 68 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.852 108.4 55.1 -68.4 -36.6 17.9 25.5 5.0 710 289 B K H X S+ 0 0 56 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.925 107.1 49.2 -64.2 -43.5 14.9 23.2 4.5 711 290 B F H X S+ 0 0 3 -4,-1.7 4,-2.7 1,-0.2 -1,-0.2 0.874 109.6 54.2 -62.0 -35.0 16.1 22.1 1.1 712 291 B K H X S+ 0 0 96 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.873 105.5 50.9 -67.0 -38.2 19.5 21.5 2.8 713 292 B D H X S+ 0 0 95 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.910 111.3 49.9 -64.5 -39.1 17.9 19.2 5.4 714 293 B I H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.942 109.5 50.0 -63.2 -46.1 16.3 17.4 2.5 715 294 B A H X S+ 0 0 4 -4,-2.7 4,-1.3 1,-0.2 37,-0.3 0.909 112.8 48.0 -57.1 -43.0 19.7 17.1 0.8 716 295 B S H X S+ 0 0 51 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.838 108.4 53.4 -68.2 -35.1 21.1 15.8 4.1 717 296 B T H X S+ 0 0 40 -4,-2.3 4,-0.6 1,-0.2 -2,-0.2 0.921 109.7 48.8 -65.8 -42.6 18.3 13.2 4.6 718 297 B L H < S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.797 108.5 54.0 -66.9 -30.1 18.9 11.9 1.1 719 298 B N H < S+ 0 0 35 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.879 112.8 42.5 -72.9 -36.7 22.6 11.6 1.7 720 299 B K H < S+ 0 0 117 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.480 86.7 121.7 -87.1 -4.0 22.1 9.5 4.9 721 300 B A < + 0 0 6 -4,-0.6 -174,-0.2 -3,-0.2 -175,-0.1 -0.419 26.4 165.2 -65.9 130.6 19.4 7.4 3.3 722 301 B K + 0 0 159 -176,-3.3 2,-0.3 -2,-0.2 -175,-0.2 0.568 60.9 21.2-118.9 -18.8 20.2 3.6 3.4 723 302 B S E -a 547 0M 47 -177,-1.8 -175,-2.4 8,-0.1 2,-0.3 -0.889 58.6-147.7-144.0 174.0 16.8 2.0 2.6 724 303 B I E -a 548 0M 41 -2,-0.3 2,-0.3 -177,-0.2 -175,-0.2 -0.991 15.6-131.8-146.6 145.7 13.4 2.6 1.1 725 304 B V + 0 0 49 -177,-2.6 4,-0.2 -2,-0.3 -175,-0.2 -0.682 63.9 43.1 -98.8 154.8 9.9 1.3 1.9 726 305 B G S S- 0 0 55 -2,-0.3 -2,-0.1 1,-0.1 0, 0.0 -0.207 77.8-104.5 100.1 166.5 7.5 -0.1 -0.7 727 306 B T S S+ 0 0 150 -2,-0.1 -1,-0.1 3,-0.0 3,-0.1 0.133 98.5 81.7-114.0 14.9 7.9 -2.4 -3.7 728 307 B T S S+ 0 0 112 -3,-0.2 2,-0.2 1,-0.2 -2,-0.1 0.949 90.6 10.5 -84.1 -82.9 7.6 0.5 -6.2 729 308 B A - 0 0 20 -4,-0.2 -1,-0.2 1,-0.1 2,-0.2 -0.565 69.4-113.8-103.3 166.0 10.8 2.4 -6.8 730 309 B S > - 0 0 69 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.518 30.2-112.9 -90.5 161.4 14.5 1.9 -5.9 731 310 B L H > S+ 0 0 36 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.901 117.4 51.3 -63.5 -38.8 16.3 4.2 -3.5 732 311 B Q H > S+ 0 0 116 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.879 108.3 52.2 -66.7 -36.4 18.6 5.5 -6.3 733 312 B Y H > S+ 0 0 139 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.965 112.7 43.6 -62.4 -53.2 15.6 6.3 -8.5 734 313 B M H X S+ 0 0 5 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.879 110.7 55.6 -61.8 -37.5 13.8 8.3 -5.8 735 314 B K H X S+ 0 0 29 -4,-2.4 4,-0.9 -5,-0.2 -1,-0.2 0.900 111.8 44.5 -61.3 -37.0 17.1 10.0 -4.9 736 315 B N H X S+ 0 0 53 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.893 109.0 57.0 -73.0 -39.2 17.3 11.1 -8.6 737 316 B V H X S+ 0 0 14 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.940 112.1 40.8 -56.0 -48.5 13.7 12.1 -8.6 738 317 B F H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 6,-0.3 0.696 107.7 62.9 -77.0 -15.1 14.2 14.5 -5.8 739 318 B K H X>S+ 0 0 69 -4,-0.9 5,-1.5 -5,-0.2 4,-0.6 0.912 107.7 43.2 -71.0 -41.5 17.5 15.6 -7.3 740 319 B E H <5S+ 0 0 91 -4,-2.1 -2,-0.2 3,-0.2 -1,-0.2 0.865 114.5 51.3 -71.1 -37.0 15.6 16.9 -10.3 741 320 B K H <5S+ 0 0 2 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.1 0.960 119.8 30.5 -66.4 -55.1 12.9 18.5 -8.2 742 321 B Y H <5S- 0 0 3 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.457 104.2-125.6 -86.0 1.0 15.0 20.5 -5.7 743 322 B L T <5 - 0 0 62 -4,-0.6 12,-0.5 -5,-0.2 -3,-0.2 0.924 42.8-171.9 56.0 46.9 17.7 21.0 -8.3 744 323 B L < - 0 0 9 -5,-1.5 2,-0.3 -6,-0.3 10,-0.2 -0.374 21.6-121.6 -74.5 148.9 20.4 19.6 -6.0 745 324 B S E -G 753 0Q 44 8,-4.0 8,-2.5 -2,-0.1 2,-0.4 -0.689 27.3-162.3 -88.4 143.0 24.1 19.6 -6.7 746 325 B E E -G 752 0Q 80 -2,-0.3 6,-0.2 6,-0.2 2,-0.0 -0.991 3.2-155.5-132.4 131.0 25.9 16.3 -6.7 747 326 B D > - 0 0 74 4,-2.2 3,-0.6 -2,-0.4 6,-0.0 -0.086 42.4 -84.9 -87.9-166.4 29.6 15.5 -6.4 748 327 B T T 3 S+ 0 0 154 1,-0.2 -1,-0.0 2,-0.1 -2,-0.0 0.857 127.5 53.9 -70.9 -37.8 31.6 12.4 -7.7 749 328 B S T 3 S- 0 0 97 2,-0.1 -1,-0.2 1,-0.1 -3,-0.0 0.536 121.3-109.5 -74.5 -4.9 30.8 10.3 -4.7 750 329 B G < + 0 0 25 -3,-0.6 2,-0.2 1,-0.3 -2,-0.1 0.582 66.1 153.0 88.7 9.5 27.2 11.0 -5.4 751 330 B K - 0 0 117 1,-0.1 -4,-2.2 -5,-0.0 -1,-0.3 -0.536 36.2-135.8 -74.2 137.8 26.7 13.2 -2.3 752 331 B F E +G 746 0Q 5 -37,-0.3 2,-0.3 -2,-0.2 -6,-0.2 -0.644 26.5 169.7 -97.2 153.2 24.0 15.9 -2.7 753 332 B S E -G 745 0Q 57 -8,-2.5 -8,-4.0 -2,-0.2 2,-0.6 -0.985 35.6-107.3-155.9 154.9 24.1 19.5 -1.7 754 333 B V - 0 0 15 -2,-0.3 2,-0.6 -10,-0.2 -10,-0.1 -0.787 27.6-135.5 -94.0 120.0 21.9 22.6 -2.3 755 334 B D > - 0 0 43 -2,-0.6 4,-3.0 -12,-0.5 5,-0.3 -0.617 8.4-150.4 -73.4 113.2 23.4 25.2 -4.7 756 335 B K H > S+ 0 0 132 -2,-0.6 4,-0.9 1,-0.2 -1,-0.2 0.853 98.1 42.1 -52.1 -38.6 22.9 28.6 -3.1 757 336 B L H > S+ 0 0 89 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.887 113.9 49.5 -78.0 -41.5 22.6 30.2 -6.5 758 337 B K H > S+ 0 0 84 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.850 107.6 55.6 -66.2 -34.3 20.4 27.5 -8.1 759 338 B F H X S+ 0 0 5 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.852 105.1 53.5 -65.2 -34.5 18.0 27.7 -5.1 760 339 B D H X S+ 0 0 47 -4,-0.9 4,-2.0 -5,-0.3 -1,-0.2 0.879 109.4 48.6 -67.3 -37.7 17.7 31.4 -5.8 761 340 B K H X S+ 0 0 93 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.971 114.1 43.0 -65.5 -57.2 16.7 30.7 -9.4 762 341 B L H X S+ 0 0 17 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.871 115.1 51.7 -56.8 -41.2 14.1 28.0 -8.6 763 342 B Y H X S+ 0 0 6 -4,-2.1 4,-2.2 -5,-0.2 5,-0.3 0.891 109.6 47.8 -64.2 -43.6 12.7 30.1 -5.7 764 343 B K H X>S+ 0 0 103 -4,-2.0 4,-3.3 2,-0.2 5,-1.8 0.886 111.8 52.1 -66.1 -38.0 12.3 33.2 -7.8 765 344 B M H X>S+ 0 0 47 -4,-2.2 5,-2.6 3,-0.2 4,-0.6 0.971 114.1 40.5 -62.2 -55.8 10.6 31.2 -10.5 766 345 B L H <5S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.817 130.0 28.6 -64.1 -32.2 8.0 29.6 -8.2 767 346 B T H <5S+ 0 0 10 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.739 132.5 22.1-106.5 -22.8 7.4 32.8 -6.2 768 347 B E H <5S+ 0 0 76 -4,-3.3 -3,-0.2 -5,-0.3 -2,-0.1 0.677 124.8 41.6-116.6 -28.1 8.0 35.8 -8.5 769 348 B I T < - 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