==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 21-OCT-04 1XTG . COMPND 2 MOLECULE: NEUROTOXIN BONT/A; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR M.A.BREIDENBACH,A.T.BRUNGER . 483 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21873.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 296 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 11.6 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 . 5 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 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 . 41 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 24.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.0 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 1 0 0 1 1 0 0 1 2 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 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 PARALLEL BRIDGES PER LADDER . 4 4 2 3 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 1 0 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 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 2 0, 0.0 94,-0.1 0, 0.0 93,-0.1 0.000 360.0 360.0 360.0-148.6 52.0 16.6 -76.4 2 3 A F - 0 0 86 96,-0.1 2,-0.7 1,-0.1 93,-0.0 -0.256 360.0-143.9 -51.6 136.4 49.4 14.4 -74.7 3 4 A V - 0 0 9 88,-0.1 2,-0.4 35,-0.1 35,-0.1 -0.934 14.6-171.3-110.0 104.6 49.6 11.0 -76.4 4 5 A N + 0 0 133 -2,-0.7 2,-0.4 33,-0.3 -1,-0.1 -0.183 57.5 86.7 -90.9 42.7 46.1 9.7 -76.5 5 6 A K S S- 0 0 118 -2,-0.4 2,-1.2 32,-0.1 -2,-0.1 -1.000 72.7-134.3-144.2 141.5 47.1 6.2 -77.7 6 7 A Q - 0 0 178 -2,-0.4 2,-0.4 2,-0.0 -2,-0.1 -0.743 37.2-169.9 -95.0 86.5 48.2 3.1 -75.9 7 8 A F - 0 0 13 -2,-1.2 2,-0.4 80,-0.1 3,-0.1 -0.657 15.8-178.8 -88.5 133.0 51.3 2.2 -77.9 8 9 A N > - 0 0 57 -2,-0.4 3,-2.3 1,-0.1 76,-0.1 -0.983 33.4-127.3-123.5 134.6 53.1 -1.1 -77.6 9 10 A Y T 3 S+ 0 0 18 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.851 108.7 55.5 -50.4 -40.2 56.2 -1.7 -79.8 10 11 A K T 3 S+ 0 0 142 70,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.524 76.7 126.2 -73.0 -7.0 54.8 -5.0 -81.1 11 12 A D S < S- 0 0 24 -3,-2.3 3,-0.1 1,-0.1 -4,-0.0 -0.286 70.8-105.8 -54.0 132.0 51.6 -3.4 -82.3 12 13 A P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.269 37.8-101.9 -61.0 145.9 51.0 -4.2 -86.0 13 14 A V + 0 0 44 1,-0.1 6,-0.2 -3,-0.1 125,-0.0 -0.337 35.3 180.0 -66.7 150.7 51.7 -1.4 -88.5 14 15 A N - 0 0 61 4,-3.2 5,-0.2 123,-0.1 -1,-0.1 0.269 42.9-118.9-134.1 5.0 48.6 0.3 -89.9 15 16 A G S S+ 0 0 0 3,-1.4 4,-0.2 122,-0.2 129,-0.1 0.491 100.3 71.3 68.1 2.9 50.1 2.9 -92.2 16 17 A V S S- 0 0 87 2,-0.4 -1,-0.1 20,-0.0 3,-0.1 0.769 120.3 -12.3-112.2 -70.0 48.5 5.6 -90.1 17 18 A D S S+ 0 0 24 1,-0.3 19,-2.5 18,-0.1 2,-0.4 0.376 134.2 49.2-119.2 2.6 50.1 6.1 -86.7 18 19 A I E S+A 35 0A 7 17,-0.2 -4,-3.2 2,-0.1 -3,-1.4 -0.930 79.7 125.2-140.3 111.9 52.2 2.9 -86.6 19 20 A A E -A 34 0A 0 15,-1.9 15,-3.5 -2,-0.4 2,-0.4 -0.995 61.9 -99.2-163.1 164.9 54.3 2.3 -89.6 20 21 A Y E -A 33 0A 104 117,-0.4 117,-2.4 -2,-0.3 2,-0.3 -0.762 52.4-174.1 -86.9 134.5 57.7 1.6 -91.2 21 22 A I E -AB 32 136A 1 11,-2.7 11,-2.0 -2,-0.4 2,-0.3 -0.864 21.9-151.5-132.5 167.1 59.0 4.9 -92.6 22 23 A K E - B 0 135A 62 113,-1.9 113,-2.9 -2,-0.3 3,-0.1 -0.989 16.5-137.3-136.8 143.9 61.8 6.4 -94.6 23 24 A I > - 0 0 4 -2,-0.3 3,-1.1 3,-0.3 6,-0.2 -0.856 14.2-155.5-104.7 95.8 63.3 9.8 -94.5 24 25 A P T 3 S+ 0 0 6 0, 0.0 446,-0.2 0, 0.0 -1,-0.1 0.718 92.7 58.9 -37.8 -33.4 63.8 10.7 -98.2 25 26 A N T 3 S+ 0 0 4 108,-0.3 2,-2.1 105,-0.2 445,-1.0 0.951 91.9 67.0 -66.1 -53.9 66.5 13.1 -97.1 26 27 A A S X S- 0 0 7 -3,-1.1 3,-1.3 443,-0.1 -3,-0.3 -0.479 110.1-103.2 -74.6 78.8 68.7 10.4 -95.5 27 28 A G T 3 - 0 0 24 -2,-2.1 2,-0.2 1,-0.2 440,-0.1 0.149 65.2 -48.8 35.3-148.8 69.7 8.5 -98.6 28 29 A Q T 3 S+ 0 0 82 438,-0.2 -1,-0.2 -3,-0.1 -3,-0.0 -0.406 80.5 163.0-112.9 53.6 67.9 5.2 -99.2 29 30 A M < - 0 0 33 -3,-1.3 21,-0.1 -6,-0.2 3,-0.0 0.115 47.6 -76.2 -61.3-178.6 68.3 3.6 -95.7 30 31 A Q - 0 0 152 1,-0.1 -1,-0.1 -8,-0.0 -9,-0.1 -0.618 55.0 -99.5 -83.3 141.5 66.3 0.7 -94.4 31 32 A P - 0 0 40 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.373 40.0-155.9 -63.3 135.9 62.7 1.4 -93.3 32 33 A V E -A 21 0A 10 -11,-2.0 -11,-2.7 -2,-0.1 2,-0.3 -0.908 19.9-110.5-116.9 143.4 62.3 1.7 -89.6 33 34 A K E +A 20 0A 16 -2,-0.4 2,-0.3 -13,-0.3 -13,-0.3 -0.530 44.8 178.0 -73.3 128.9 59.2 1.2 -87.5 34 35 A A E -A 19 0A 0 -15,-3.5 -15,-1.9 -2,-0.3 2,-0.4 -0.858 22.3-142.4-131.4 166.2 57.9 4.4 -86.1 35 36 A F E -AC 18 43A 0 8,-2.3 8,-2.6 -2,-0.3 2,-1.0 -0.994 10.3-143.1-134.0 128.3 55.0 5.7 -84.0 36 37 A K E + C 0 42A 47 -19,-2.5 6,-0.2 -2,-0.4 3,-0.1 -0.790 22.4 175.2 -90.5 105.0 53.0 9.0 -84.4 37 38 A I E - 0 0 7 4,-1.1 -33,-0.3 -2,-1.0 2,-0.3 0.608 66.9 -2.7 -87.4 -10.4 52.3 10.0 -80.8 38 39 A H E > S- C 0 41A 34 3,-1.3 3,-2.4 -35,-0.1 -1,-0.2 -0.958 97.7 -64.8-169.9 158.2 50.7 13.4 -81.8 39 40 A N T 3 S+ 0 0 87 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.332 123.9 6.8 -54.9 133.1 50.0 15.4 -84.9 40 41 A K T 3 S+ 0 0 21 107,-0.2 110,-2.4 1,-0.1 109,-2.0 0.365 113.6 98.3 74.5 -1.1 53.3 16.4 -86.5 41 42 A I E < +Cd 38 150A 0 -3,-2.4 -3,-1.3 108,-0.2 -4,-1.1 -0.950 45.3 176.6-128.4 119.8 55.3 14.3 -84.0 42 43 A W E -Cd 36 151A 0 108,-2.4 110,-2.3 -2,-0.5 2,-0.4 -0.819 15.9-148.9-116.2 155.2 56.8 10.8 -84.6 43 44 A V E -Cd 35 152A 0 -8,-2.6 -8,-2.3 -2,-0.3 110,-0.2 -0.988 6.1-169.6-126.8 127.0 59.0 8.6 -82.5 44 45 A I E - d 0 153A 4 108,-2.9 2,-2.4 -2,-0.4 110,-1.0 -0.906 11.4-156.0-115.8 100.4 61.5 6.1 -83.9 45 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.306 57.6 105.0 -75.2 60.5 62.8 3.8 -81.1 46 47 A E E S- 0 0 36 -2,-2.4 108,-1.8 108,-0.1 2,-0.1 -0.959 81.2 -97.0-136.8 153.7 66.1 3.0 -82.8 47 48 A R E - d 0 154A 11 30,-0.4 2,-1.2 -2,-0.3 109,-0.2 -0.478 53.5-105.2 -65.6 138.8 69.7 4.1 -82.4 48 49 A D S S+ 0 0 0 107,-1.2 109,-0.2 106,-0.7 -1,-0.1 -0.563 71.9 131.7 -78.1 98.7 70.3 6.8 -84.9 49 50 A T + 0 0 48 -2,-1.2 -1,-0.2 107,-0.1 -2,-0.1 0.026 66.7 65.1-125.6 19.8 72.4 5.4 -87.7 50 51 A F S S+ 0 0 26 -21,-0.1 -21,-0.1 -3,-0.0 -2,-0.1 0.779 86.3 58.4-110.8 -45.1 70.1 6.9 -90.4 51 52 A T S S+ 0 0 3 1,-0.2 -24,-0.1 4,-0.1 3,-0.1 0.814 119.4 27.1 -60.5 -31.7 70.3 10.7 -90.2 52 53 A N > - 0 0 41 3,-0.2 3,-2.3 1,-0.1 -1,-0.2 -0.903 61.2-162.2-139.0 108.9 74.0 10.6 -90.9 53 54 A P G > S+ 0 0 109 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.789 92.9 69.5 -55.3 -29.3 75.8 7.8 -92.8 54 55 A E G 3 S+ 0 0 153 1,-0.3 2,-0.4 2,-0.1 3,-0.3 0.720 96.7 54.2 -62.1 -22.8 79.0 9.0 -91.2 55 56 A E G < + 0 0 47 -3,-2.3 -1,-0.3 1,-0.2 -3,-0.2 -0.536 67.3 124.5-113.3 64.3 77.7 7.8 -87.8 56 57 A G < + 0 0 43 -3,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.809 54.9 74.2 -90.5 -34.0 76.9 4.2 -88.6 57 58 A D - 0 0 100 -3,-0.3 100,-0.4 1,-0.1 0, 0.0 -0.444 61.0-157.7 -79.7 155.4 79.0 2.4 -85.9 58 59 A L + 0 0 27 -2,-0.1 15,-0.5 98,-0.1 101,-0.1 0.176 58.8 101.9-118.3 15.4 77.9 2.5 -82.3 59 60 A N S S- 0 0 92 1,-0.1 98,-0.1 13,-0.1 99,-0.1 -0.588 87.2 -76.8 -97.7 161.2 81.3 1.8 -80.6 60 61 A P - 0 0 66 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.284 57.2-109.8 -56.5 137.6 83.5 4.4 -79.0 61 62 A P - 0 0 46 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.222 22.2-110.8 -66.9 158.7 85.4 6.5 -81.5 62 63 A P S S+ 0 0 126 0, 0.0 2,-0.7 0, 0.0 0, 0.0 0.896 114.2 45.8 -55.4 -43.3 89.2 6.2 -82.1 63 64 A E S S- 0 0 161 3,-0.0 3,-0.1 0, 0.0 0, 0.0 -0.899 97.5-129.7-105.7 105.2 89.7 9.7 -80.6 64 65 A A - 0 0 43 -2,-0.7 2,-0.1 1,-0.1 355,-0.1 -0.246 28.6-105.0 -54.9 136.6 87.6 9.9 -77.4 65 66 A K - 0 0 52 1,-0.1 2,-1.9 -4,-0.0 356,-0.2 -0.400 24.8-125.8 -64.7 137.3 85.4 13.0 -77.3 66 67 A Q + 0 0 84 353,-0.1 416,-0.3 354,-0.1 -1,-0.1 -0.466 65.9 126.0 -84.0 67.3 86.8 15.7 -74.9 67 68 A V S S- 0 0 18 -2,-1.9 354,-0.4 1,-0.1 3,-0.1 -0.913 71.1-115.2-125.5 153.2 83.6 16.0 -72.8 68 69 A P S S+ 0 0 8 0, 0.0 2,-0.4 0, 0.0 351,-0.2 0.855 99.1 15.0 -51.5 -42.8 82.9 15.7 -69.1 69 70 A V + 0 0 10 349,-0.1 2,-0.3 302,-0.1 302,-0.1 -0.997 65.6 159.9-143.0 136.2 80.7 12.6 -69.4 70 71 A S - 0 0 2 -2,-0.4 348,-2.4 -3,-0.1 349,-0.3 -0.974 13.9-164.2-148.1 156.1 80.1 10.1 -72.2 71 72 A Y - 0 0 31 -2,-0.3 88,-2.5 346,-0.2 89,-0.4 -0.984 4.0-171.8-148.9 135.3 78.7 6.6 -72.4 72 73 A Y + 0 0 15 -2,-0.3 86,-0.1 86,-0.2 2,-0.1 -0.951 18.6 150.0-129.9 148.9 78.9 3.9 -75.0 73 74 A D > - 0 0 54 84,-0.5 3,-1.7 -15,-0.5 -14,-0.1 -0.492 25.8-158.8-176.8 96.2 77.2 0.5 -75.4 74 75 A S T 3 S+ 0 0 53 1,-0.3 -15,-0.1 -2,-0.1 -16,-0.0 0.616 90.8 58.9 -59.2 -14.7 76.5 -0.8 -78.9 75 76 A T T > S+ 0 0 84 -17,-0.1 3,-1.0 2,-0.0 -1,-0.3 0.630 75.2 113.2 -91.6 -15.7 73.8 -3.2 -77.7 76 77 A Y T < S+ 0 0 6 -3,-1.7 -29,-0.1 1,-0.2 -3,-0.1 -0.363 84.2 12.9 -60.8 132.3 71.6 -0.6 -76.0 77 78 A L T 3 S+ 0 0 2 -2,-0.1 -30,-0.4 -31,-0.1 -1,-0.2 0.811 91.8 115.1 72.7 34.7 68.2 -0.3 -77.8 78 79 A S < + 0 0 74 -3,-1.0 2,-0.3 -32,-0.1 -2,-0.1 0.507 58.2 70.8-110.1 -8.6 68.5 -3.5 -79.9 79 80 A T S > S- 0 0 64 -4,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.761 81.7-121.2-110.0 157.7 65.7 -5.6 -78.5 80 81 A D H > S+ 0 0 104 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.865 113.7 54.7 -62.1 -37.6 61.9 -5.3 -78.8 81 82 A N H > S+ 0 0 137 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.880 109.7 46.5 -64.9 -37.6 61.6 -5.0 -75.0 82 83 A E H > S+ 0 0 56 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.933 112.5 49.6 -68.8 -45.3 64.0 -2.1 -74.9 83 84 A K H X S+ 0 0 21 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.862 111.7 49.8 -61.6 -34.4 62.3 -0.4 -77.8 84 85 A D H X S+ 0 0 40 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.918 112.1 46.5 -70.1 -42.3 59.0 -0.8 -76.0 85 86 A N H X S+ 0 0 43 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.841 112.0 52.5 -67.7 -32.7 60.4 0.6 -72.8 86 87 A Y H X S+ 0 0 0 -4,-2.7 4,-3.0 2,-0.2 5,-0.3 0.944 108.6 49.4 -66.6 -47.9 62.0 3.5 -74.8 87 88 A L H X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.910 114.1 45.7 -58.2 -44.0 58.6 4.3 -76.4 88 89 A K H X S+ 0 0 66 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.828 112.9 50.7 -68.9 -33.2 56.9 4.3 -73.1 89 90 A G H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.935 111.2 46.2 -70.8 -46.8 59.6 6.4 -71.5 90 91 A V H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.894 113.4 51.6 -62.2 -38.1 59.6 9.1 -74.2 91 92 A T H X S+ 0 0 29 -4,-1.9 4,-2.0 -5,-0.3 -1,-0.2 0.913 108.2 50.5 -64.1 -44.5 55.8 9.1 -74.0 92 93 A K H X S+ 0 0 25 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.865 109.6 50.9 -62.4 -37.9 55.8 9.6 -70.2 93 94 A L H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.878 107.1 53.1 -70.1 -36.9 58.3 12.5 -70.4 94 95 A F H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.918 110.7 48.5 -62.6 -39.9 56.1 14.2 -73.1 95 96 A E H X S+ 0 0 22 -4,-2.0 4,-0.7 2,-0.2 -2,-0.2 0.911 109.2 52.2 -66.7 -39.3 53.2 13.9 -70.6 96 97 A R H >< S+ 0 0 2 -4,-2.2 3,-0.9 2,-0.2 -2,-0.2 0.927 111.8 46.1 -62.5 -42.1 55.3 15.3 -67.8 97 98 A I H >< S+ 0 0 0 -4,-2.6 3,-1.3 1,-0.2 6,-0.4 0.936 110.9 53.6 -63.5 -42.2 56.2 18.2 -70.0 98 99 A Y H 3< S+ 0 0 76 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.602 89.8 82.1 -67.3 -10.4 52.5 18.5 -70.9 99 100 A S T << S+ 0 0 17 -3,-0.9 2,-0.3 -4,-0.7 -1,-0.2 0.510 90.3 50.2 -76.6 -5.4 51.6 18.6 -67.1 100 101 A T S <> S- 0 0 20 -3,-1.3 4,-2.5 -4,-0.1 5,-0.2 -0.911 87.0-115.4-129.8 160.0 52.4 22.3 -66.8 101 102 A D H > S+ 0 0 57 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.868 114.6 55.9 -60.4 -38.4 51.3 25.4 -68.7 102 103 A L H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.943 112.0 41.7 -60.0 -48.7 54.8 26.1 -69.8 103 104 A G H > S+ 0 0 0 -6,-0.4 4,-2.6 2,-0.2 5,-0.2 0.896 112.7 52.9 -66.4 -42.4 55.2 22.7 -71.3 104 105 A R H X S+ 0 0 80 -4,-2.5 4,-1.8 -7,-0.3 -1,-0.2 0.903 111.7 47.3 -60.4 -40.5 51.7 22.7 -72.9 105 106 A M H X S+ 0 0 19 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.926 111.5 50.0 -67.6 -44.4 52.5 26.0 -74.5 106 107 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.922 111.1 48.5 -59.9 -47.4 55.9 24.9 -75.8 107 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.873 111.8 49.5 -62.6 -37.8 54.5 21.7 -77.3 108 109 A T H X S+ 0 0 17 -4,-1.8 4,-2.1 -5,-0.2 -1,-0.2 0.886 109.3 52.0 -68.2 -38.2 51.6 23.6 -79.0 109 110 A S H X S+ 0 0 0 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.908 110.6 49.3 -63.2 -39.9 54.2 26.1 -80.4 110 111 A I H < S+ 0 0 0 -4,-2.2 3,-0.4 2,-0.2 -2,-0.2 0.912 110.5 48.2 -65.4 -43.8 56.1 23.1 -81.8 111 112 A V H < S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.840 113.7 49.2 -66.5 -30.0 53.0 21.5 -83.4 112 113 A R H < S+ 0 0 17 -4,-2.1 2,-2.2 1,-0.2 -1,-0.2 0.682 87.3 92.8 -79.3 -20.5 52.2 24.9 -84.9 113 114 A G < + 0 0 0 -4,-1.1 -1,-0.2 -3,-0.4 68,-0.1 -0.182 57.4 173.6 -73.0 50.3 55.7 25.4 -86.2 114 115 A I - 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0 0 76 -2,-0.6 4,-2.6 1,-0.1 5,-0.1 -0.198 11.5-122.2 -62.5 151.7 75.0 41.5 -74.8 275 276 A S H > S+ 0 0 78 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.884 113.6 53.5 -62.8 -40.0 72.0 43.9 -75.1 276 277 A L H > S+ 0 0 138 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.935 111.7 46.0 -59.7 -45.6 73.3 45.2 -78.4 277 278 A Q H > S+ 0 0 53 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.905 110.0 53.8 -63.8 -43.2 73.6 41.6 -79.7 278 279 A E H X S+ 0 0 76 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.916 111.0 44.5 -59.1 -46.5 70.1 40.7 -78.4 279 280 A N H X S+ 0 0 82 -4,-2.4 4,-2.4 1,-0.2 5,-0.3 0.872 109.5 58.3 -66.0 -36.0 68.5 43.6 -80.2 280 281 A E H X S+ 0 0 83 -4,-2.0 4,-1.9 -5,-0.2 -2,-0.2 0.908 109.2 44.3 -58.2 -44.5 70.5 42.8 -83.3 281 282 A F H X S+ 0 0 11 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.938 111.3 51.4 -66.9 -49.2 69.0 39.3 -83.4 282 283 A R H X S+ 0 0 96 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.899 113.9 44.7 -56.6 -42.0 65.4 40.4 -82.7 283 284 A L H X S+ 0 0 94 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.885 110.6 56.3 -69.9 -37.6 65.6 42.9 -85.5 284 285 A Y H X S+ 0 0 104 -4,-1.9 4,-1.4 -5,-0.3 -2,-0.2 0.952 112.3 38.8 -58.8 -53.6 67.3 40.3 -87.8 285 286 A Y H X S+ 0 0 4 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.783 109.0 62.5 -69.8 -27.3 64.5 37.7 -87.5 286 287 A Y H X S+ 0 0 29 -4,-1.6 4,-1.4 -5,-0.3 -1,-0.2 0.912 105.6 47.7 -62.3 -40.4 61.9 40.4 -87.6 287 288 A N H X S+ 0 0 65 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.860 107.6 55.5 -67.8 -36.0 63.1 41.2 -91.1 288 289 A K H X S+ 0 0 41 -4,-1.4 4,-1.7 1,-0.2 -2,-0.2 0.888 106.4 50.6 -63.9 -39.2 63.1 37.5 -91.9 289 290 A F H X S+ 0 0 3 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.836 108.2 53.2 -67.0 -33.5 59.4 37.3 -91.0 290 291 A K H X S+ 0 0 94 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.887 106.1 53.0 -68.9 -37.7 58.7 40.3 -93.2 291 292 A D H X S+ 0 0 92 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.886 109.3 49.7 -64.2 -37.8 60.4 38.6 -96.1 292 293 A I H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.940 109.5 49.2 -65.3 -48.3 58.1 35.6 -95.6 293 294 A A H X S+ 0 0 2 -4,-2.3 4,-1.7 1,-0.2 37,-0.3 0.863 111.5 52.2 -58.8 -34.9 55.0 37.7 -95.5 294 295 A S H X S+ 0 0 43 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.910 108.3 49.5 -66.6 -44.0 56.3 39.3 -98.7 295 296 A T H X S+ 0 0 39 -4,-2.3 4,-0.7 1,-0.2 3,-0.3 0.901 110.5 51.2 -62.3 -40.0 56.8 35.9 -100.3 296 297 A L H < S+ 0 0 0 -4,-2.6 3,-0.5 1,-0.2 -1,-0.2 0.840 106.5 54.1 -66.9 -33.6 53.2 35.0 -99.3 297 298 A N H < S+ 0 0 46 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.782 111.0 46.3 -71.4 -26.1 51.8 38.2 -100.8 298 299 A K H < S+ 0 0 105 -4,-1.3 2,-0.3 -3,-0.3 -1,-0.2 0.508 84.0 115.3 -93.4 -6.1 53.5 37.4 -104.1 299 300 A A < + 0 0 4 -4,-0.7 -174,-0.2 -3,-0.5 -175,-0.1 -0.505 29.0 164.6 -68.7 124.4 52.3 33.7 -104.2 300 301 A K + 0 0 143 -176,-2.8 2,-0.3 -2,-0.3 -175,-0.2 0.624 62.2 21.3-111.9 -24.3 49.9 33.2 -107.1 301 302 A S E -j 125 0C 50 -177,-1.9 -175,-2.6 8,-0.1 2,-0.3 -0.906 56.7-153.9-141.8 170.2 50.0 29.4 -107.2 302 303 A I E -j 126 0C 38 -2,-0.3 2,-0.3 -177,-0.2 -175,-0.2 -0.994 9.1-164.7-145.9 143.3 50.7 26.2 -105.3 303 304 A V + 0 0 52 -177,-1.9 -175,-0.5 -2,-0.3 3,-0.1 -0.961 60.7 34.6-130.6 148.8 51.8 22.7 -106.3 304 305 A G S S+ 0 0 21 -2,-0.3 155,-1.9 1,-0.2 2,-0.3 0.538 92.0 81.1 93.9 6.0 51.8 19.4 -104.5 305 306 A T B -Q 458 0G 23 153,-0.2 153,-0.2 2,-0.2 -1,-0.2 -0.996 68.1-134.3-146.6 153.1 48.8 19.4 -102.2 306 307 A T S S+ 0 0 94 151,-2.2 152,-0.1 -2,-0.3 -1,-0.1 0.694 83.0 96.2 -73.1 -20.1 45.0 18.8 -102.3 307 308 A A S S- 0 0 17 150,-0.5 -2,-0.2 1,-0.1 2,-0.0 -0.339 80.8-104.6 -75.2 154.0 44.6 22.0 -100.2 308 309 A S > - 0 0 70 1,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.304 22.4-117.1 -76.3 158.9 43.8 25.4 -101.6 309 310 A L H > S+ 0 0 42 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.917 115.0 53.4 -59.8 -45.6 46.3 28.3 -102.0 310 311 A Q H > S+ 0 0 158 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.900 109.0 49.1 -58.3 -43.1 44.3 30.4 -99.6 311 312 A Y H > S+ 0 0 35 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.915 111.5 47.4 -63.7 -45.5 44.3 27.7 -96.9 312 313 A M H X S+ 0 0 0 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.831 111.4 50.9 -67.3 -32.3 48.1 27.1 -97.2 313 314 A K H X S+ 0 0 39 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.872 109.5 53.2 -70.5 -34.8 48.8 30.9 -97.0 314 315 A N H X S+ 0 0 50 -4,-1.8 4,-2.3 -5,-0.2 -2,-0.2 0.810 98.8 61.8 -68.9 -32.3 46.6 31.0 -94.0 315 316 A V H X S+ 0 0 2 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.952 110.9 39.8 -58.6 -47.1 48.5 28.2 -92.2 316 317 A F H X S+ 0 0 0 -4,-1.2 4,-2.4 2,-0.2 6,-0.3 0.789 108.1 60.6 -75.2 -26.0 51.6 30.4 -92.3 317 318 A K H <>S+ 0 0 51 -4,-1.6 5,-2.7 1,-0.2 -1,-0.2 0.925 112.5 41.3 -63.0 -41.7 49.7 33.6 -91.5 318 319 A E H ><5S+ 0 0 70 -4,-2.3 3,-0.7 3,-0.2 -2,-0.2 0.869 111.5 55.3 -72.9 -37.6 48.8 31.8 -88.3 319 320 A K H 3<5S+ 0 0 0 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.937 118.3 32.9 -61.7 -47.1 52.2 30.3 -87.7 320 321 A Y T 3<5S- 0 0 4 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.313 108.0-122.0 -92.6 9.3 54.0 33.6 -87.8 321 322 A L T < 5 + 0 0 21 -3,-0.7 12,-0.4 -4,-0.1 -3,-0.2 0.904 49.0 178.0 50.6 45.8 51.0 35.5 -86.2 322 323 A L < - 0 0 9 -5,-2.7 2,-0.3 -6,-0.3 10,-0.2 -0.404 27.7-119.5 -78.9 155.6 50.8 37.8 -89.3 323 324 A S E -R 331 0H 45 8,-3.2 8,-2.0 -2,-0.1 2,-0.5 -0.748 21.6-157.8 -94.9 143.2 48.2 40.5 -89.7 324 325 A E E -R 330 0H 81 -2,-0.3 6,-0.2 6,-0.2 -7,-0.0 -0.969 7.8-150.4-126.2 116.6 45.8 40.3 -92.7 325 326 A D > - 0 0 71 4,-1.8 3,-2.6 -2,-0.5 4,-0.0 -0.176 38.8 -89.7 -77.2 174.1 44.1 43.5 -94.0 326 327 A T T 3 S+ 0 0 164 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.645 127.8 57.1 -59.1 -15.2 40.7 43.7 -95.7 327 328 A S T 3 S- 0 0 94 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.370 118.6-110.0 -97.4 3.4 42.5 43.3 -99.0 328 329 A G < + 0 0 34 -3,-2.6 2,-0.3 1,-0.3 -2,-0.1 0.652 69.4 142.5 79.6 16.5 44.0 40.0 -98.0 329 330 A K - 0 0 122 -4,-0.0 -4,-1.8 1,-0.0 2,-0.3 -0.696 43.2-133.5 -91.6 142.8 47.6 41.2 -97.7 330 331 A F E +R 324 0H 12 -37,-0.3 2,-0.3 -2,-0.3 -6,-0.2 -0.725 26.9 170.0 -98.5 146.8 49.9 40.0 -95.0 331 332 A S E -R 323 0H 59 -8,-2.0 -8,-3.2 -2,-0.3 2,-0.6 -0.985 35.6-111.3-148.9 155.0 52.1 42.1 -92.7 332 333 A V - 0 0 20 -2,-0.3 2,-0.6 -10,-0.2 -10,-0.1 -0.801 27.2-143.2 -91.6 123.7 54.3 41.5 -89.6 333 334 A D > - 0 0 55 -2,-0.6 4,-3.0 -12,-0.4 5,-0.2 -0.784 6.1-145.9 -87.4 117.6 52.9 43.3 -86.6 334 335 A K H > S+ 0 0 136 -2,-0.6 4,-2.1 1,-0.2 -1,-0.2 0.862 98.0 47.2 -50.6 -44.0 55.8 44.7 -84.5 335 336 A L H > S+ 0 0 129 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.927 114.2 46.3 -66.2 -45.1 54.0 44.1 -81.2 336 337 A K H > S+ 0 0 53 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.902 111.9 51.5 -63.3 -43.8 52.9 40.6 -82.1 337 338 A F H X S+ 0 0 5 -4,-3.0 4,-3.5 1,-0.2 5,-0.3 0.929 109.0 50.3 -59.9 -47.6 56.3 39.6 -83.3 338 339 A D H X S+ 0 0 60 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.888 111.9 47.4 -59.5 -41.1 58.0 40.9 -80.1 339 340 A K H X S+ 0 0 59 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.884 116.1 44.3 -68.7 -37.6 55.6 38.9 -77.9 340 341 A L H X S+ 0 0 1 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.935 115.5 47.0 -71.2 -45.8 56.1 35.7 -80.1 341 342 A Y H X S+ 0 0 14 -4,-3.5 4,-1.9 1,-0.2 5,-0.3 0.900 112.7 50.8 -61.3 -41.6 59.8 36.2 -80.3 342 343 A K H X>S+ 0 0 105 -4,-2.4 4,-2.8 -5,-0.3 5,-1.4 0.890 109.9 49.4 -64.4 -40.7 60.0 36.8 -76.5 343 344 A M H <>S+ 0 0 0 -4,-1.9 5,-2.3 3,-0.2 4,-0.4 0.930 113.3 46.1 -66.0 -43.8 58.0 33.7 -75.7 344 345 A L H <5S+ 0 0 2 -4,-2.4 -1,-0.2 3,-0.2 -2,-0.2 0.792 127.5 25.5 -70.0 -29.0 60.1 31.4 -78.0 345 346 A T H <5S+ 0 0 8 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.2 0.692 133.6 25.6-110.0 -22.2 63.5 32.8 -76.7 346 347 A E T <5S+ 0 0 90 -4,-2.8 -3,-0.2 -5,-0.3 -79,-0.2 0.687 125.1 39.1-114.8 -29.8 62.9 34.1 -73.1 347 348 A I T - 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