==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 17-JUL-07 2QN0 . COMPND 2 MOLECULE: NEUROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR R.JIN,S.SIKORRA,C.M.STEGMANN,A.PICH,T.BINZ,A.T.BRUNGER . 429 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19189.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 270 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 3.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 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 . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 31 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 0 0 0 2 0 0 0 0 2 1 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 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 PARALLEL BRIDGES PER LADDER . 5 3 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 2 0 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 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 0 154 0, 0.0 2,-0.3 0, 0.0 102,-0.0 0.000 360.0 360.0 360.0-178.9 1.6 56.0 30.2 2 3 A I - 0 0 23 95,-0.1 2,-0.4 37,-0.0 105,-0.1 -0.753 360.0-159.5-101.5 145.4 2.6 59.1 28.2 3 4 A T - 0 0 102 -2,-0.3 2,-0.4 35,-0.0 91,-0.0 -0.952 14.6-133.1-121.8 141.8 0.4 62.1 27.3 4 5 A I - 0 0 17 -2,-0.4 35,-0.2 35,-0.1 2,-0.1 -0.812 24.0-125.0 -96.4 131.9 1.1 64.6 24.5 5 6 A N - 0 0 44 33,-2.5 2,-0.4 -2,-0.4 31,-0.0 -0.449 18.1-138.6 -75.0 147.8 0.8 68.3 25.4 6 7 A N + 0 0 104 -2,-0.1 2,-0.3 85,-0.0 81,-0.1 -0.874 27.0 174.2-108.5 140.9 -1.5 70.5 23.3 7 8 A F - 0 0 20 -2,-0.4 2,-0.4 76,-0.1 83,-0.1 -0.965 31.8-149.3-145.5 160.8 -0.6 74.1 22.3 8 9 A N > - 0 0 70 -2,-0.3 3,-1.9 1,-0.1 75,-0.1 -0.946 35.5-123.9-120.9 140.1 -1.6 77.1 20.3 9 10 A Y T 3 S+ 0 0 23 -2,-0.4 -1,-0.1 1,-0.3 71,-0.1 0.851 112.0 57.1 -56.8 -32.3 1.5 79.0 19.1 10 11 A S T 3 S+ 0 0 95 69,-0.1 -1,-0.3 -3,-0.0 69,-0.0 0.559 76.9 124.8 -76.0 -10.0 0.1 82.1 20.8 11 12 A D < - 0 0 43 -3,-1.9 3,-0.1 1,-0.1 -4,-0.0 -0.230 69.0-102.8 -54.1 138.4 -0.1 80.4 24.3 12 13 A P - 0 0 102 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.245 34.7 -98.5 -64.4 148.4 1.9 82.4 26.9 13 14 A V - 0 0 54 1,-0.1 6,-0.2 2,-0.1 21,-0.0 -0.413 37.5-178.7 -62.9 139.4 5.3 81.4 28.2 14 15 A D - 0 0 70 4,-1.6 5,-0.1 -3,-0.1 -1,-0.1 0.206 41.8-119.0-128.1 12.4 4.9 79.5 31.5 15 16 A N S S+ 0 0 127 3,-1.1 4,-0.1 1,-0.2 -2,-0.1 0.705 103.4 59.5 56.0 22.0 8.5 78.8 32.3 16 17 A K S S+ 0 0 131 2,-0.4 -1,-0.2 21,-0.0 3,-0.1 0.497 120.1 3.5-137.8 -62.4 7.7 75.1 32.2 17 18 A N S S+ 0 0 32 1,-0.2 20,-2.6 19,-0.1 2,-0.4 0.498 127.8 50.5-111.1 -10.0 6.3 73.8 28.8 18 19 A I E S+A 36 0A 8 18,-0.2 -4,-1.6 -6,-0.0 -3,-1.1 -0.978 70.3 142.9-133.7 118.9 6.6 77.0 26.8 19 20 A L E -A 35 0A 9 16,-1.8 16,-3.7 -2,-0.4 2,-0.5 -0.908 49.5-109.0-146.2 171.0 9.8 79.0 26.8 20 21 A Y E -AB 34 138A 41 118,-0.6 118,-2.5 -2,-0.3 2,-0.3 -0.943 42.0-169.1-107.2 125.7 12.1 81.1 24.5 21 22 A L E -AB 33 137A 0 12,-3.1 12,-3.2 -2,-0.5 2,-0.5 -0.853 24.2-157.3-120.4 153.9 15.3 79.3 23.7 22 23 A D E + B 0 136A 40 114,-2.1 114,-1.5 -2,-0.3 -2,-0.0 -0.948 12.2 177.7-127.1 105.4 18.6 80.2 22.1 23 24 A T - 0 0 7 -2,-0.5 -1,-0.1 112,-0.2 111,-0.1 0.625 34.0-136.6 -83.6 -14.8 20.2 77.0 20.7 24 25 A H S S+ 0 0 108 2,-0.1 3,-0.1 1,-0.1 -2,-0.0 0.784 88.0 82.2 62.3 27.6 23.2 78.9 19.2 25 26 A L + 0 0 7 1,-0.1 2,-1.0 107,-0.0 -1,-0.1 0.544 58.0 90.9-133.1 -20.7 22.8 76.7 16.1 26 27 A N > - 0 0 15 1,-0.2 3,-1.6 23,-0.1 25,-0.2 -0.717 48.9-170.7 -88.5 103.2 20.0 78.2 14.0 27 28 A T T 3 S+ 0 0 47 23,-2.4 -1,-0.2 -2,-1.0 27,-0.1 0.622 86.2 61.2 -66.3 -11.9 21.7 80.6 11.5 28 29 A L T 3 S+ 0 0 48 22,-0.3 2,-0.5 20,-0.1 -1,-0.3 0.634 89.7 84.7 -87.5 -15.8 18.2 81.8 10.5 29 30 A A < + 0 0 37 -3,-1.6 4,-0.1 21,-0.2 -5,-0.0 -0.780 42.3 171.2 -96.2 126.3 17.4 83.0 14.1 30 31 A N S S+ 0 0 161 -2,-0.5 -1,-0.1 2,-0.1 -3,-0.0 0.513 74.8 27.6-104.2 -11.3 18.5 86.5 15.2 31 32 A E S S- 0 0 122 1,-0.1 -10,-0.1 -10,-0.1 -1,-0.1 -0.912 106.0 -61.7-142.2 167.2 16.6 86.3 18.5 32 33 A P - 0 0 9 0, 0.0 2,-0.4 0, 0.0 -10,-0.2 -0.139 52.2-131.3 -51.2 147.1 15.4 83.6 20.9 33 34 A E E -A 21 0A 15 -12,-3.2 -12,-3.1 -4,-0.1 2,-0.2 -0.879 16.3-115.9-108.1 134.6 12.9 81.1 19.4 34 35 A K E -A 20 0A 17 -2,-0.4 2,-0.3 -14,-0.2 -14,-0.3 -0.488 38.9-169.3 -68.8 130.1 9.6 80.1 21.1 35 36 A A E -A 19 0A 0 -16,-3.7 -16,-1.8 -2,-0.2 2,-0.4 -0.908 12.6-155.8-125.3 152.2 9.7 76.4 22.0 36 37 A F E -AC 18 44A 0 8,-2.4 8,-2.5 -2,-0.3 2,-0.8 -0.985 18.7-128.4-130.5 135.1 7.0 74.0 23.3 37 38 A R E - C 0 43A 54 -20,-2.6 6,-0.2 -2,-0.4 -32,-0.2 -0.719 18.2-173.9 -85.8 110.7 7.5 70.7 25.3 38 39 A I E S- 0 0 0 4,-1.7 -33,-2.5 -2,-0.8 2,-0.3 0.959 71.1 -38.8 -65.4 -51.3 5.7 67.9 23.5 39 40 A T E > S- C 0 42A 16 3,-1.3 3,-2.3 -35,-0.2 -1,-0.3 -0.874 103.9 -26.6-173.4 141.8 6.4 65.5 26.4 40 41 A G T 3 S- 0 0 29 -2,-0.3 71,-0.2 1,-0.3 -1,-0.1 -0.164 127.6 -12.7 49.5-127.2 9.3 65.0 28.7 41 42 A N T 3 S+ 0 0 43 69,-1.7 113,-2.9 112,-0.1 114,-1.7 0.107 109.5 104.4 -94.8 22.2 12.6 66.0 27.1 42 43 A I E < +Cd 39 155A 0 -3,-2.3 -4,-1.7 112,-0.2 -3,-1.3 -0.923 48.7 178.7-106.0 119.9 11.2 66.3 23.6 43 44 A W E -Cd 37 156A 3 112,-2.8 114,-3.1 -2,-0.6 2,-0.4 -0.810 17.1-149.1-118.5 158.9 10.7 69.9 22.4 44 45 A V E -Cd 36 157A 0 -8,-2.5 -8,-2.4 -2,-0.3 114,-0.2 -0.997 8.2-171.8-131.9 131.8 9.5 71.5 19.2 45 46 A I E - d 0 158A 3 112,-3.0 2,-2.2 -2,-0.4 114,-0.7 -0.952 18.7-150.2-120.2 102.7 10.5 74.9 17.8 46 47 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 40,-0.1 -0.174 58.7 109.2 -69.6 45.5 8.1 75.5 14.8 47 48 A D S S- 0 0 14 -2,-2.2 112,-2.5 112,-0.1 -2,-0.1 -0.820 77.8 -97.5-120.9 161.2 10.7 77.6 12.9 48 49 A R - 0 0 15 28,-0.3 2,-0.4 -2,-0.3 113,-0.2 -0.478 45.5-149.9 -71.2 150.3 12.7 77.0 9.7 49 50 A F + 0 0 3 111,-1.8 2,-0.3 110,-0.2 113,-0.1 -0.965 19.5 172.9-130.0 142.2 16.3 75.8 10.6 50 51 A S - 0 0 0 -2,-0.4 -23,-2.4 111,-0.2 -22,-0.3 -0.996 26.8-169.7-148.3 152.0 19.7 76.3 9.0 51 52 A R + 0 0 97 -2,-0.3 2,-0.3 -25,-0.2 -1,-0.1 0.336 63.6 103.2-116.9 -1.0 23.3 75.6 9.7 52 53 A N S S- 0 0 93 1,-0.1 2,-0.1 4,-0.0 -2,-0.0 -0.679 75.5-117.8 -88.9 136.8 24.6 77.6 6.7 53 54 A S S S+ 0 0 95 -2,-0.3 3,-0.1 1,-0.3 -2,-0.1 -0.402 100.4 13.8 -67.7 147.9 26.2 81.0 7.2 54 55 A N S S- 0 0 154 -27,-0.1 -1,-0.3 1,-0.1 -26,-0.1 0.948 99.3-151.7 48.6 55.1 24.2 83.8 5.4 55 56 A P - 0 0 37 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.167 18.7-169.5 -60.4 149.8 21.3 81.3 4.9 56 57 A N - 0 0 95 2,-0.1 -28,-0.0 -3,-0.1 -4,-0.0 -0.980 14.8-165.6-142.8 125.2 18.9 81.6 2.0 57 58 A L + 0 0 22 -2,-0.4 15,-0.1 16,-0.1 2,-0.1 0.305 57.6 108.4 -94.9 8.8 15.7 79.6 1.7 58 59 A N S S- 0 0 87 1,-0.2 14,-0.1 14,-0.1 -2,-0.1 -0.422 86.8 -74.2 -83.0 161.4 15.2 80.4 -2.0 59 60 A K - 0 0 78 12,-0.2 -1,-0.2 1,-0.1 369,-0.1 -0.262 59.5-104.0 -54.7 134.7 15.6 77.8 -4.8 60 61 A P - 0 0 41 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.318 19.5-143.5 -63.1 142.0 19.3 77.1 -5.4 61 62 A P S S+ 0 0 137 0, 0.0 -2,-0.0 0, 0.0 3,-0.0 0.956 80.9 45.6 -70.8 -52.0 20.9 78.7 -8.5 62 63 A R S S- 0 0 226 1,-0.1 2,-0.6 2,-0.0 0, 0.0 0.214 104.6 -73.8 -75.6-160.7 23.2 75.8 -9.4 63 64 A V + 0 0 111 1,-0.1 -1,-0.1 2,-0.0 0, 0.0 -0.898 50.4 154.7-108.6 111.2 22.6 72.1 -9.6 64 65 A T > + 0 0 93 -2,-0.6 3,-0.6 3,-0.1 -1,-0.1 0.566 53.7 110.4-104.2 -17.5 22.2 70.2 -6.3 65 66 A S T 3 + 0 0 26 1,-0.3 3,-0.1 364,-0.0 -2,-0.0 0.171 23.2 93.2 -57.6-174.8 20.1 67.5 -7.8 66 67 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.3 0, 0.0 190,-0.2 -0.992 93.0 98.0 -55.4 -17.8 19.4 64.7 -8.8 67 68 A K S < S- 0 0 87 -3,-0.6 -3,-0.1 1,-0.1 2,-0.1 -0.079 86.3-117.5 -40.2 120.1 18.3 65.1 -5.2 68 69 A S - 0 0 14 361,-0.1 2,-0.3 -3,-0.1 -1,-0.1 -0.421 42.6-177.8 -64.9 135.0 14.6 65.9 -5.2 69 70 A G - 0 0 0 -2,-0.1 360,-2.2 -3,-0.1 2,-0.4 -0.962 27.4-166.3-140.6 157.1 13.9 69.3 -3.7 70 71 A Y B -H 428 0B 3 -2,-0.3 94,-2.4 358,-0.2 2,-0.5 -0.960 16.1-169.7-141.4 117.5 11.1 71.8 -2.8 71 72 A Y + 0 0 17 356,-2.2 -12,-0.2 -2,-0.4 92,-0.1 -0.947 18.1 156.2-120.3 121.5 12.0 75.4 -2.0 72 73 A D > - 0 0 37 -2,-0.5 3,-1.6 90,-0.4 -14,-0.1 -0.849 21.0-166.2-142.5 101.4 9.7 78.0 -0.5 73 74 A P T 3 S+ 0 0 42 0, 0.0 -15,-0.1 0, 0.0 -16,-0.1 0.662 89.8 54.2 -61.8 -16.5 11.3 80.9 1.5 74 75 A N T > S+ 0 0 106 -17,-0.1 3,-1.8 2,-0.1 4,-0.4 0.501 75.1 117.0 -98.3 -4.8 7.9 81.8 2.9 75 76 A Y T < S+ 0 0 11 -3,-1.6 -27,-0.1 1,-0.3 -3,-0.1 -0.503 91.9 3.4 -67.4 126.3 6.9 78.4 4.4 76 77 A L T 3 S+ 0 0 4 -2,-0.3 -28,-0.3 -29,-0.1 -1,-0.3 0.665 95.7 122.5 71.8 20.6 6.7 78.8 8.2 77 78 A S < + 0 0 69 -3,-1.8 2,-0.2 -30,-0.1 -2,-0.1 0.846 60.8 59.7 -80.5 -34.5 7.3 82.6 8.0 78 79 A T S > S- 0 0 66 -4,-0.4 4,-2.1 1,-0.1 3,-0.2 -0.573 84.9-120.9 -95.9 159.0 4.1 83.7 9.7 79 80 A D H > S+ 0 0 103 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.835 115.9 58.8 -63.4 -32.2 2.8 82.9 13.2 80 81 A S H > S+ 0 0 86 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.900 106.0 47.7 -63.0 -41.2 -0.2 81.4 11.5 81 82 A D H > S+ 0 0 54 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.909 111.4 50.7 -64.9 -43.5 2.0 79.0 9.7 82 83 A K H X S+ 0 0 33 -4,-2.1 4,-2.9 1,-0.2 -2,-0.2 0.868 107.3 53.4 -63.8 -37.9 3.9 78.1 12.9 83 84 A D H X S+ 0 0 33 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.928 111.3 45.8 -63.5 -45.2 0.6 77.4 14.7 84 85 A T H X S+ 0 0 55 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.929 113.8 48.7 -63.7 -45.4 -0.5 75.0 12.1 85 86 A F H X S+ 0 0 1 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.937 110.5 51.6 -59.6 -48.1 2.9 73.3 12.0 86 87 A L H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.921 111.4 46.8 -55.6 -46.8 3.0 73.0 15.8 87 88 A K H X S+ 0 0 64 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.826 109.3 54.8 -67.3 -31.0 -0.5 71.4 15.8 88 89 A E H X S+ 0 0 9 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.938 109.0 47.3 -67.2 -45.7 0.5 69.0 13.0 89 90 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.926 112.6 49.9 -60.9 -44.8 3.5 67.7 15.0 90 91 A I H X S+ 0 0 6 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.933 110.4 49.3 -59.9 -46.7 1.4 67.3 18.1 91 92 A K H X S+ 0 0 19 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.902 109.8 52.1 -61.5 -40.0 -1.3 65.4 16.2 92 93 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.897 107.0 52.2 -64.9 -39.0 1.3 63.1 14.7 93 94 A F H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.890 107.3 53.4 -64.5 -36.2 2.8 62.3 18.1 94 95 A K H < S+ 0 0 65 -4,-2.0 4,-0.3 2,-0.2 -1,-0.2 0.905 110.7 46.4 -63.7 -39.6 -0.7 61.4 19.3 95 96 A R H >< S+ 0 0 1 -4,-1.9 3,-1.2 2,-0.2 4,-0.3 0.913 112.2 49.7 -69.2 -41.0 -1.0 59.0 16.4 96 97 A I H >< S+ 0 0 0 -4,-2.7 3,-1.3 1,-0.3 6,-0.3 0.927 109.3 54.0 -60.7 -41.4 2.4 57.5 17.0 97 98 A N T 3< S+ 0 0 29 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.535 88.9 80.3 -70.4 -7.7 1.4 57.2 20.7 98 99 A S T < S+ 0 0 45 -3,-1.2 2,-0.3 -4,-0.3 -1,-0.2 0.625 89.6 56.5 -77.1 -14.0 -1.7 55.2 19.7 99 100 A R S <> S- 0 0 48 -3,-1.3 4,-2.2 -4,-0.3 3,-0.4 -0.911 88.8-119.8-117.4 148.7 0.3 51.9 19.3 100 101 A E H > S+ 0 0 173 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.857 111.6 51.9 -54.2 -42.4 2.5 50.3 21.9 101 102 A I H > S+ 0 0 24 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.892 111.5 47.9 -65.3 -36.0 5.8 50.5 19.9 102 103 A G H > S+ 0 0 0 -3,-0.4 4,-2.6 -6,-0.3 -1,-0.2 0.868 109.3 52.9 -70.7 -36.8 5.2 54.2 19.3 103 104 A E H X S+ 0 0 70 -4,-2.2 4,-2.5 -7,-0.3 -2,-0.2 0.911 111.5 46.8 -63.8 -40.3 4.5 54.8 23.0 104 105 A E H X S+ 0 0 68 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.894 110.2 52.8 -68.1 -40.2 7.7 53.1 23.9 105 106 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.947 113.8 42.7 -59.5 -49.0 9.6 55.1 21.2 106 107 A I H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.905 112.4 54.3 -64.8 -41.6 8.3 58.3 22.7 107 108 A Y H X S+ 0 0 112 -4,-2.5 4,-1.1 -5,-0.2 5,-0.3 0.947 111.4 44.2 -58.2 -50.2 8.9 57.2 26.2 108 109 A R H >X S+ 0 0 21 -4,-2.7 4,-2.0 1,-0.2 3,-0.7 0.946 115.2 46.5 -62.2 -49.5 12.5 56.4 25.6 109 110 A L H 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.813 118.2 43.1 -63.5 -30.0 13.3 59.5 23.6 110 111 A S H 3< S+ 0 0 5 -4,-2.2 -69,-1.7 -5,-0.2 -1,-0.2 0.534 124.5 32.8 -94.5 -6.2 11.5 61.7 26.2 111 112 A T H << S+ 0 0 58 -4,-1.1 -3,-0.2 -3,-0.7 -2,-0.2 0.775 100.7 69.8-115.3 -50.9 12.9 60.0 29.3 112 113 A D < - 0 0 30 -4,-2.0 -71,-0.1 -5,-0.3 213,-0.1 -0.455 69.2-151.3 -73.5 148.3 16.5 58.7 28.7 113 114 A I 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31.2 342 343 A N > - 0 0 58 -2,-0.5 4,-2.2 -12,-0.3 5,-0.2 -0.877 5.1-152.8 -97.2 116.0 26.0 42.4 30.7 343 344 A R H > S+ 0 0 97 -2,-0.7 4,-3.2 1,-0.2 5,-0.3 0.898 92.9 55.0 -55.4 -45.8 26.5 41.3 27.1 344 345 A N H > S+ 0 0 132 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.930 111.1 44.8 -54.4 -48.3 23.2 39.5 26.9 345 346 A K H > S+ 0 0 94 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.875 113.8 51.1 -64.4 -37.4 21.4 42.7 27.9 346 347 A F H X S+ 0 0 4 -4,-2.2 4,-3.3 2,-0.2 5,-0.3 0.945 108.3 50.1 -65.2 -49.3 23.5 44.7 25.5 347 348 A V H X S+ 0 0 56 -4,-3.2 4,-2.2 1,-0.2 -1,-0.2 0.896 111.6 49.4 -56.3 -41.8 22.8 42.5 22.5 348 349 A E H X S+ 0 0 114 -4,-1.9 4,-2.1 -5,-0.3 -1,-0.2 0.921 113.6 45.7 -64.3 -44.9 19.1 42.7 23.2 349 350 A L H X S+ 0 0 1 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.941 112.1 50.5 -63.7 -48.6 19.1 46.5 23.5 350 351 A Y H X S+ 0 0 6 -4,-3.3 4,-1.6 1,-0.2 5,-0.2 0.896 110.5 50.4 -58.0 -40.9 21.3 46.9 20.3 351 352 A N H X>S+ 0 0 63 -4,-2.2 4,-2.7 -5,-0.3 5,-0.8 0.907 109.9 50.4 -64.6 -42.0 18.9 44.6 18.4 352 353 A E H X>S+ 0 0 25 -4,-2.1 5,-2.6 1,-0.2 4,-1.3 0.953 112.0 47.3 -58.6 -51.5 15.9 46.6 19.5 353 354 A L H <5S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.750 124.6 29.5 -63.6 -27.9 17.4 50.0 18.5 354 355 A T H <5S+ 0 0 2 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.642 133.1 22.0-109.8 -19.0 18.6 48.8 15.1 355 356 A Q H <5S+ 0 0 86 -4,-2.7 -81,-0.3 -5,-0.2 -3,-0.2 0.585 124.8 38.9-126.2 -15.0 16.1 46.1 14.0 356 357 A I T < S- 0 0 1 -2,-1.9 4,-2.5 -3,-0.2 -86,-0.2 -0.959 71.2-121.0-135.6 152.8 12.5 50.7 12.3 359 360 A E H > S+ 0 0 0 -88,-2.4 4,-2.3 -2,-0.3 -87,-0.2 0.911 114.3 55.5 -55.5 -46.0 10.3 52.4 9.6 360 361 A F H > S+ 0 0 41 -88,-3.2 4,-1.0 1,-0.2 -1,-0.2 0.883 110.1 44.9 -55.0 -43.9 9.8 49.0 7.9 361 362 A N H > S+ 0 0 32 -89,-0.3 4,-2.5 1,-0.2 3,-0.3 0.892 109.6 55.4 -71.1 -39.0 8.5 47.5 11.2 362 363 A Y H X S+ 0 0 0 -4,-2.5 4,-3.2 1,-0.2 5,-0.3 0.902 100.7 59.3 -61.1 -40.1 6.3 50.5 11.9 363 364 A A H <>S+ 0 0 2 -4,-2.3 5,-2.1 1,-0.2 -1,-0.2 0.890 110.6 42.3 -55.9 -40.2 4.6 50.2 8.5 364 365 A K H ><5S+ 0 0 135 -4,-1.0 3,-0.7 -3,-0.3 -1,-0.2 0.931 116.0 47.8 -71.8 -46.5 3.4 46.7 9.5 365 366 A I H 3<5S+ 0 0 63 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.888 116.3 41.5 -63.8 -41.6 2.5 47.6 13.0 366 367 A Y T 3<5S- 0 0 3 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.438 107.6-128.6 -86.0 0.7 0.4 50.7 12.1 367 368 A N T < 5 + 0 0 110 -3,-0.7 2,-0.3 -5,-0.3 -3,-0.2 0.927 58.0 138.9 52.2 55.6 -1.0 48.8 9.2 368 369 A V < - 0 0 1 -5,-2.1 -1,-0.2 -6,-0.2 2,-0.1 -0.904 58.2-105.1-126.5 155.6 -0.3 51.5 6.5 369 370 A Q + 0 0 1 -2,-0.3 -148,-0.5 -150,-0.1 2,-0.3 -0.494 50.1 165.9 -73.5 148.9 1.0 51.3 3.0 370 371 A N - 0 0 0 -2,-0.1 -165,-2.5 -150,-0.1 -164,-0.3 -0.987 42.3 -72.3-160.2 164.3 4.7 52.3 2.6 371 372 A R B -N 204 0F 18 -2,-0.3 -167,-0.3 -167,-0.2 -8,-0.1 -0.303 36.6-138.5 -59.5 143.4 7.7 52.2 0.4 372 373 A K S S+ 0 0 113 -169,-2.7 2,-0.3 1,-0.1 -168,-0.2 0.836 84.8 17.2 -74.0 -34.2 9.2 48.7 0.0 373 374 A I S > S- 0 0 64 -170,-0.5 3,-1.7 1,-0.1 -1,-0.1 -0.945 78.5-115.0-136.4 157.4 12.7 50.0 0.2 374 375 A Y T 3 S+ 0 0 60 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.0 0.863 117.8 49.5 -59.5 -36.3 14.4 53.2 1.4 375 376 A L T 3 S+ 0 0 32 -124,-0.0 -122,-0.3 -123,-0.0 -1,-0.3 0.029 78.2 147.7 -93.9 27.8 15.5 53.9 -2.2 376 377 A S < - 0 0 4 -3,-1.7 -5,-0.1 1,-0.1 -172,-0.0 -0.328 60.6 -99.1 -58.6 143.8 12.1 53.3 -3.8 377 378 A N - 0 0 70 -125,-0.1 -175,-0.4 1,-0.1 -174,-0.4 -0.371 46.0-147.0 -63.0 147.8 11.7 55.5 -6.9 378 379 A V - 0 0 24 -125,-1.6 -177,-0.2 -177,-0.1 2,-0.1 -0.813 14.1-164.0-120.5 161.5 9.6 58.5 -6.0 379 380 A Y - 0 0 76 -179,-1.3 -179,-0.4 -2,-0.3 -124,-0.1 -0.347 53.9 -34.6-121.3-158.1 7.1 60.7 -7.9 380 381 A T - 0 0 37 -2,-0.1 -1,-0.2 -125,-0.1 -179,-0.0 -0.490 69.5-117.5 -69.0 130.0 5.7 64.2 -7.3 381 382 A P - 0 0 5 0, 0.0 42,-2.3 0, 0.0 2,-0.3 -0.285 30.6-156.9 -64.7 152.1 5.3 64.8 -3.6 382 383 A V E -JK 198 422D 2 -184,-2.1 -184,-2.8 40,-0.3 2,-0.3 -0.828 8.1-166.6-126.8 165.5 1.8 65.4 -2.2 383 384 A T E - K 0 421D 6 38,-2.6 38,-2.4 -2,-0.3 2,-0.3 -0.869 3.6-174.2-142.4 175.9 0.3 67.2 0.8 384 385 A A - 0 0 1 -188,-0.3 2,-1.6 -2,-0.3 36,-0.1 -0.974 42.5 -91.6-165.1 166.9 -3.0 67.3 2.6 385 386 A N > + 0 0 88 34,-0.3 3,-1.6 -2,-0.3 7,-0.3 -0.652 46.1 174.4 -89.4 80.6 -4.8 69.1 5.5 386 387 A I T 3 + 0 0 2 -2,-1.6 -1,-0.2 1,-0.3 6,-0.1 0.576 69.7 67.9 -67.2 -9.5 -3.9 66.5 8.1 387 388 A L T 3 S+ 0 0 66 -3,-0.1 2,-0.7 4,-0.1 -1,-0.3 0.686 81.0 90.3 -81.6 -16.9 -5.4 68.5 10.9 388 389 A D S X> S- 0 0 68 -3,-1.6 3,-2.7 1,-0.2 4,-2.6 -0.704 70.4-152.7 -81.7 111.7 -8.9 67.9 9.4 389 390 A D T 34 S+ 0 0 94 -2,-0.7 -1,-0.2 1,-0.3 -3,-0.1 0.633 94.8 64.5 -60.7 -13.3 -10.2 64.7 11.0 390 391 A N T 34 S+ 0 0 97 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.554 115.3 31.3 -84.0 -7.8 -12.3 64.1 7.8 391 392 A V T <4 S+ 0 0 17 -3,-2.7 2,-0.3 1,-0.3 -2,-0.2 0.736 135.0 7.4-112.7 -45.0 -8.9 63.7 6.0 392 393 A Y < + 0 0 0 -4,-2.6 -1,-0.3 -7,-0.3 2,-0.3 -0.971 66.9 180.0-146.9 123.6 -6.5 62.3 8.5 393 394 A D B > -Q 397 0I 32 4,-1.9 4,-2.2 -2,-0.3 6,-0.1 -0.833 38.6-109.6-124.8 166.2 -7.2 61.0 12.0 394 395 A I T 4 S+ 0 0 61 -2,-0.3 -296,-0.1 1,-0.2 -1,-0.1 0.878 111.8 45.4 -57.8 -44.3 -5.3 59.5 14.9 395 396 A Q T 4 S+ 0 0 106 1,-0.1 -1,-0.2 2,-0.1 5,-0.0 0.919 132.5 9.4 -70.9 -46.0 -6.6 56.0 14.6 396 397 A N T >4 S- 0 0 56 1,-0.3 3,-1.6 2,-0.0 -2,-0.2 0.348 80.1-150.5-120.7 7.7 -6.4 55.3 10.9 397 398 A G B 3< S-Q 393 0I 0 -4,-2.2 -4,-1.9 1,-0.3 -1,-0.3 -0.408 78.3 -17.5 59.6-126.1 -4.5 58.2 9.3 398 399 A F T 3 S+ 0 0 0 -6,-0.2 2,-2.1 1,-0.2 -1,-0.3 0.725 122.4 83.8 -83.2 -24.8 -5.8 58.6 5.8 399 400 A N < + 0 0 12 -3,-1.6 -1,-0.2 -6,-0.1 10,-0.1 -0.354 64.1 169.9 -81.9 61.8 -7.5 55.2 5.6 400 401 A I > > - 0 0 5 -2,-2.1 5,-2.3 -9,-0.2 3,-0.8 -0.595 32.8-150.9 -81.1 125.2 -10.7 56.3 7.3 401 402 A P G > 5S+ 0 0 59 0, 0.0 3,-1.6 0, 0.0 5,-0.2 0.878 97.2 59.5 -59.5 -41.9 -13.7 53.8 7.2 402 403 A K G 3 5S+ 0 0 139 1,-0.3 -2,-0.0 2,-0.1 -12,-0.0 0.764 108.1 46.1 -59.6 -26.7 -16.2 56.7 7.3 403 404 A S G < 5S- 0 0 43 -3,-0.8 -1,-0.3 -12,-0.0 -3,-0.0 0.468 114.8-120.4 -93.4 -4.4 -14.7 57.9 4.1 404 405 A N T < 5S+ 0 0 129 -3,-1.6 3,-0.1 -4,-0.3 -2,-0.1 0.866 83.6 117.0 65.5 37.2 -14.8 54.4 2.7 405 406 A L < + 0 0 20 -5,-2.3 6,-1.7 1,-0.1 7,-0.2 0.060 40.5 94.6-119.8 20.4 -11.0 54.6 2.2 406 407 A N + 0 0 80 -6,-0.3 3,-0.5 -5,-0.2 2,-0.5 0.511 61.8 92.5 -91.6 -6.6 -10.1 51.8 4.6 407 408 A V S > S- 0 0 79 1,-0.2 3,-1.8 -7,-0.1 4,-0.1 -0.776 105.9 -14.4 -94.5 131.4 -9.9 49.0 2.0 408 409 A L T 3 S- 0 0 95 -2,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.848 118.0 -69.4 46.9 43.2 -6.5 48.3 0.4 409 410 A F T >> S+ 0 0 23 -3,-0.5 3,-2.1 1,-0.1 4,-0.5 0.760 81.0 159.1 51.5 31.9 -5.1 51.5 1.8 410 411 A M G X4 + 0 0 34 -3,-1.8 3,-1.1 1,-0.3 6,-0.3 0.789 64.8 68.6 -54.9 -28.8 -7.2 53.6 -0.6 411 412 A G G 34 S+ 0 0 0 -6,-1.7 -1,-0.3 1,-0.3 -5,-0.1 0.794 104.9 41.7 -61.4 -26.9 -6.7 56.6 1.7 412 413 A Q G <4 S+ 0 0 0 -3,-2.1 -193,-1.7 -7,-0.2 2,-0.7 0.450 90.8 106.7 -97.3 -3.5 -3.1 56.7 0.7 413 414 A N B XX -M 218 0E 7 -3,-1.1 3,-2.0 -4,-0.5 4,-1.9 -0.692 63.3-149.4 -82.2 112.9 -3.8 56.0 -3.0 414 415 A L T 34 S+ 0 0 33 -197,-2.0 -1,-0.1 -2,-0.7 6,-0.1 0.798 95.3 46.4 -51.9 -36.2 -3.3 59.2 -5.0 415 416 A S T 34 S+ 0 0 94 -198,-0.4 -1,-0.3 1,-0.2 -197,-0.1 0.468 117.1 43.5 -89.7 0.7 -6.0 58.4 -7.6 416 417 A R T <4 S+ 0 0 139 -3,-2.0 -2,-0.2 -6,-0.3 -1,-0.2 0.588 105.4 61.1-116.4 -17.6 -8.6 57.3 -5.0 417 418 A N >< - 0 0 9 -4,-1.9 3,-1.7 1,-0.1 -1,-0.2 -0.880 54.6-173.0-117.4 102.1 -8.2 60.0 -2.4 418 419 A P T 3 S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.627 80.1 76.7 -66.1 -12.2 -9.0 63.6 -3.6 419 420 A A T 3 S+ 0 0 26 -21,-0.1 2,-0.5 -28,-0.1 -34,-0.3 0.724 81.8 81.3 -69.7 -20.4 -7.8 65.0 -0.2 420 421 A L < - 0 0 16 -3,-1.7 2,-0.4 -7,-0.2 -36,-0.2 -0.754 65.1-177.7 -88.7 127.6 -4.3 64.3 -1.4 421 422 A R E -K 383 0D 110 -38,-2.4 -38,-2.6 -2,-0.5 -2,-0.0 -0.968 31.1-108.5-129.3 144.3 -2.9 67.1 -3.7 422 423 A K E -K 382 0D 123 -2,-0.4 -40,-0.3 -40,-0.2 -42,-0.0 -0.390 45.9-107.6 -64.1 144.8 0.4 67.5 -5.5 423 424 A V - 0 0 7 -42,-2.3 -1,-0.1 1,-0.2 5,-0.1 -0.262 51.9 -69.0 -70.3 162.6 2.6 70.1 -4.0 424 425 A N > - 0 0 103 1,-0.2 4,-0.5 2,-0.0 -1,-0.2 -0.311 43.5-147.3 -53.2 124.8 3.1 73.5 -5.7 425 426 A P T >4 S+ 0 0 106 0, 0.0 3,-0.6 0, 0.0 -1,-0.2 0.786 87.1 71.5 -67.8 -28.3 5.2 72.8 -8.8 426 427 A E T 34 S+ 0 0 128 1,-0.2 -355,-0.1 -356,-0.0 -2,-0.0 0.914 97.7 46.4 -55.9 -49.8 7.0 76.1 -8.7 427 428 A P T 34 S+ 0 0 4 0, 0.0 -356,-2.2 0, 0.0 -1,-0.2 0.691 93.3 105.8 -68.6 -17.7 9.2 75.3 -5.6 428 429 A L B << H 70 0B 19 -3,-0.6 -358,-0.2 -4,-0.5 -360,-0.0 -0.291 360.0 360.0 -67.5 147.5 10.1 71.9 -7.0 429 430 A V 0 0 40 -360,-2.2 -1,-0.1 -363,-0.1 -359,-0.1 0.458 360.0 360.0-144.5 360.0 13.6 71.1 -8.4