==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 31-MAY-00 1F31 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.SWAMINATHAN,S.ESWARAMOORTHY . 1280 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54827.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 840 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 235 18.4 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 . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 . 1 0.1 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 . 121 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 131 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 277 21.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 5 2 3 2 2 0 1 1 2 1 0 0 2 0 1 1 0 0 1 0 0 0 0 0 1 0 2 RESIDUES PER ALPHA HELIX . 1 2 2 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 . 13 12 8 9 5 2 3 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 9 3 1 0 0 1 1 1 0 0 0 0 1 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 P 0 0 138 0, 0.0 2,-0.5 0, 0.0 105,-0.0 0.000 360.0 360.0 360.0-127.7 21.8 95.6 91.3 2 2 A V - 0 0 8 97,-0.1 2,-0.5 37,-0.0 107,-0.0 -0.912 360.0-157.4-111.7 130.1 18.5 94.1 92.3 3 3 A T - 0 0 98 -2,-0.5 2,-0.8 37,-0.0 37,-0.2 -0.901 3.7-155.2-107.7 126.7 17.9 92.2 95.5 4 4 A I - 0 0 11 -2,-0.5 35,-0.2 35,-0.1 34,-0.1 -0.892 20.7-141.4-102.2 108.4 15.1 89.7 95.7 5 5 A N - 0 0 45 33,-2.2 2,-0.4 -2,-0.8 31,-0.0 -0.321 10.0-141.8 -70.3 149.5 14.1 89.3 99.4 6 6 A N + 0 0 121 -2,-0.1 2,-0.3 2,-0.0 -1,-0.0 -0.909 34.3 131.0-117.0 142.1 13.2 86.0 100.9 7 7 A F - 0 0 15 -2,-0.4 2,-0.3 78,-0.1 29,-0.0 -0.968 42.8-114.0-171.4 173.9 10.5 85.2 103.5 8 8 A N > - 0 0 80 -2,-0.3 3,-2.0 1,-0.1 77,-0.1 -0.890 29.4-116.3-122.5 153.5 7.6 83.0 104.3 9 9 A Y T 3 S+ 0 0 24 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.870 115.5 55.5 -55.5 -37.7 4.0 83.9 104.7 10 10 A N T 3 S+ 0 0 119 71,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.321 80.0 118.5 -81.2 9.4 4.2 82.9 108.4 11 11 A D S < S- 0 0 47 -3,-2.0 2,-0.1 1,-0.1 -4,-0.0 -0.352 73.6 -96.5 -70.4 154.5 7.1 85.2 109.2 12 12 A P - 0 0 108 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.471 33.6-108.4 -78.7 149.6 6.4 87.8 111.8 13 13 A I + 0 0 72 -2,-0.1 6,-0.2 1,-0.1 21,-0.0 -0.503 36.8 172.0 -70.2 137.2 5.4 91.4 111.0 14 14 A D - 0 0 81 4,-2.1 5,-0.2 -2,-0.2 -1,-0.1 0.300 47.2-118.7-129.8 3.9 8.2 93.8 111.8 15 15 A N S S+ 0 0 50 3,-1.6 4,-0.2 1,-0.1 -2,-0.1 0.647 99.0 71.8 64.1 19.4 6.8 96.9 110.2 16 16 A N S S- 0 0 70 2,-0.6 3,-0.1 3,-0.0 -1,-0.1 0.655 116.8 -5.7-123.3 -68.5 9.7 97.1 107.8 17 17 A N S S+ 0 0 50 1,-0.3 20,-2.9 19,-0.1 2,-0.4 0.395 136.7 46.5-113.3 -3.6 9.7 94.5 105.1 18 18 A I E S+A 36 0A 11 18,-0.2 -4,-2.1 2,-0.0 -3,-1.6 -0.929 83.4 151.5-138.9 109.0 6.7 92.5 106.3 19 19 A I E -A 35 0A 0 16,-2.3 16,-1.7 -2,-0.4 2,-0.6 -0.599 53.1-106.8-130.3-171.9 3.9 94.8 107.2 20 20 A M E -A 34 0A 34 120,-0.3 120,-2.3 14,-0.2 14,-0.2 -0.914 45.5-167.5-122.7 95.5 0.2 95.3 107.5 21 21 A M E -AB 33 139A 0 12,-2.2 12,-2.6 -2,-0.6 118,-0.2 -0.523 22.8-145.2 -87.5 153.9 -0.7 97.6 104.6 22 22 A E E - B 0 138A 7 116,-2.1 116,-0.8 10,-0.2 10,-0.1 -0.915 34.1-131.3-118.2 94.1 -3.9 99.4 104.1 23 23 A P > > - 0 0 2 0, 0.0 3,-1.6 0, 0.0 5,-0.6 0.001 15.7-112.6 -45.4 149.5 -4.3 99.2 100.3 24 24 A P G > 5S+ 0 0 10 0, 0.0 3,-2.1 0, 0.0 4,-0.2 0.932 115.3 51.9 -52.0 -54.9 -5.1 102.4 98.4 25 25 A F G 3 5S+ 0 0 9 1,-0.3 27,-0.1 2,-0.1 485,-0.1 0.464 88.0 83.1 -66.8 0.9 -8.5 101.4 97.2 26 26 A A G X 5S- 0 0 14 -3,-1.6 3,-1.2 1,-0.1 -1,-0.3 0.673 92.0-139.8 -76.0 -15.6 -9.4 100.5 100.8 27 27 A R T < 5 - 0 0 116 -3,-2.1 481,-0.2 -4,-0.3 -2,-0.1 0.708 64.1 -66.7 62.2 18.4 -10.2 104.3 101.2 28 28 A G T 3 S- C 0 42A 1 3,-1.2 3,-1.8 -35,-0.2 -1,-0.2 -0.927 104.9 -55.6-165.2 168.6 12.5 94.5 96.6 40 40 A D T 3 S+ 0 0 85 -2,-0.3 115,-0.1 1,-0.3 -2,-0.0 -0.271 124.3 1.7 -56.5 142.8 12.7 98.1 97.3 41 41 A R T 3 S+ 0 0 7 113,-0.2 115,-2.4 1,-0.1 116,-1.7 0.391 110.5 104.3 61.3 -1.8 9.4 99.9 96.5 42 42 A I E < -Cd 39 157A 0 -3,-1.8 -3,-1.2 114,-0.2 -4,-1.2 -0.947 48.5-173.8-118.2 122.8 7.8 96.6 95.5 43 43 A W E -Cd 37 158A 0 114,-2.9 116,-2.8 -2,-0.5 2,-0.5 -0.860 13.2-153.3-114.9 145.9 5.2 94.8 97.6 44 44 A I E -Cd 36 159A 0 -8,-2.6 -8,-1.6 -2,-0.3 116,-0.2 -0.970 7.4-173.4-119.4 120.4 3.5 91.4 97.3 45 45 A I - 0 0 0 114,-2.6 2,-2.9 -2,-0.5 116,-0.5 -0.831 14.8-152.5-115.4 92.5 0.1 90.9 98.9 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.263 58.7 97.9 -63.5 62.5 -0.9 87.2 98.5 47 47 A E S S- 0 0 51 -2,-2.9 114,-3.0 40,-0.1 -2,-0.1 -0.983 81.0 -81.7-147.4 156.0 -4.7 87.6 98.6 48 48 A R - 0 0 25 -2,-0.3 2,-0.7 30,-0.2 115,-0.2 -0.145 43.0-116.3 -55.4 148.3 -7.5 87.9 96.1 49 49 A Y + 0 0 2 113,-1.9 -1,-0.1 1,-0.2 144,-0.0 -0.833 46.4 161.4 -87.2 117.6 -8.1 91.3 94.5 50 50 A T > + 0 0 55 -2,-0.7 3,-1.7 113,-0.1 2,-0.8 0.403 24.0 125.3-119.6 0.2 -11.5 92.2 95.7 51 51 A F T 3 S+ 0 0 21 1,-0.3 3,-0.1 463,-0.1 -25,-0.1 -0.484 89.5 1.9 -67.5 106.8 -11.6 95.9 95.2 52 52 A G T 3 S+ 0 0 23 -2,-0.8 463,-2.5 1,-0.3 2,-0.4 0.357 107.9 107.3 100.8 -3.7 -14.7 96.5 93.1 53 53 A Y < - 0 0 25 -3,-1.7 -1,-0.3 461,-0.1 463,-0.1 -0.878 69.3-120.9-113.4 142.1 -16.0 93.0 92.9 54 54 A K > - 0 0 79 -2,-0.4 3,-2.6 461,-0.3 4,-0.3 -0.616 29.3-120.7 -77.2 130.2 -19.0 91.4 94.6 55 55 A P G > S+ 0 0 113 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.726 114.5 56.5 -40.4 -27.5 -17.9 88.4 96.7 56 56 A E G > S+ 0 0 117 1,-0.2 3,-2.7 2,-0.1 -2,-0.0 0.812 84.3 79.2 -77.9 -31.5 -20.2 86.3 94.6 57 57 A D G < S+ 0 0 10 -3,-2.6 -1,-0.2 1,-0.3 4,-0.1 0.542 78.6 75.2 -55.3 -5.9 -18.6 87.3 91.3 58 58 A F G < S+ 0 0 15 -3,-0.7 16,-0.7 -4,-0.3 -1,-0.3 0.625 82.6 79.8 -82.8 -14.1 -15.8 84.7 92.2 59 59 A N S < S- 0 0 89 -3,-2.7 2,-0.2 15,-0.1 366,-0.0 -0.568 95.9 -97.9 -90.6 156.4 -18.1 81.8 91.3 60 60 A K + 0 0 97 -2,-0.2 2,-0.2 364,-0.1 -1,-0.1 -0.563 59.3 160.7 -71.6 136.5 -18.7 80.6 87.8 61 61 A S - 0 0 53 2,-0.4 -1,-0.0 -2,-0.2 -4,-0.0 -0.795 57.2 -78.5-144.5-172.8 -22.0 82.1 86.5 62 62 A S S S+ 0 0 108 -2,-0.2 458,-1.9 365,-0.1 459,-0.4 0.511 105.7 73.0 -70.2 -4.3 -24.1 83.0 83.5 63 63 A G E -I 519 0B 3 456,-0.2 -2,-0.4 457,-0.1 2,-0.3 -0.486 59.8-157.8-111.7 179.5 -21.9 86.0 83.1 64 64 A I E -I 518 0B 0 454,-1.6 454,-1.6 -2,-0.2 3,-0.1 -0.971 11.9-152.3-148.1 153.6 -18.5 87.2 82.0 65 65 A F S S+ 0 0 32 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.888 85.5 35.5 -93.1 -58.4 -16.4 90.3 82.7 66 66 A N S > S- 0 0 43 1,-0.1 3,-0.5 3,-0.1 -1,-0.3 -0.710 71.6-143.4 -96.6 148.1 -14.3 90.5 79.6 67 67 A R T 3 S+ 0 0 42 -2,-0.3 362,-0.2 1,-0.2 379,-0.2 0.650 92.8 48.9 -86.4 -14.3 -15.6 89.6 76.2 68 68 A D T 3 S+ 0 0 30 377,-0.1 2,-0.4 360,-0.1 -1,-0.2 0.052 93.0 88.5-114.1 27.2 -12.5 88.0 74.7 69 69 A V < - 0 0 32 -3,-0.5 2,-1.4 358,-0.0 360,-0.3 -0.980 69.2-136.6-131.8 133.0 -11.4 85.6 77.4 70 70 A C - 0 0 12 -2,-0.4 2,-0.4 305,-0.3 358,-0.2 -0.750 44.7-146.5 -81.2 98.7 -12.2 82.0 78.2 71 71 A E E -J 427 0C 0 356,-2.4 356,-1.1 -2,-1.4 2,-0.5 -0.580 14.4-157.1 -80.5 123.4 -12.6 82.9 81.9 72 72 A Y E -J 426 0C 27 -2,-0.4 94,-1.8 354,-0.2 95,-0.4 -0.830 12.0-165.4 -99.5 131.9 -11.6 80.4 84.6 73 73 A Y + 0 0 3 352,-1.5 -14,-0.1 -2,-0.5 92,-0.1 -0.796 23.2 149.2-115.1 158.0 -13.1 80.7 88.1 74 74 A D > - 0 0 31 -16,-0.7 3,-1.3 90,-0.4 -15,-0.1 -0.325 22.6-165.7 173.3 95.4 -12.3 79.2 91.4 75 75 A P T 3 S+ 0 0 52 0, 0.0 -27,-0.1 0, 0.0 -16,-0.1 0.616 84.0 72.2 -66.0 -12.5 -12.9 81.1 94.7 76 76 A D T > + 0 0 86 2,-0.1 3,-1.2 3,-0.0 2,-0.4 0.341 64.9 117.0 -87.3 5.2 -10.7 78.7 96.6 77 77 A Y T < S+ 0 0 19 -3,-1.3 -29,-0.2 1,-0.3 -3,-0.1 -0.639 90.5 2.2 -75.7 127.6 -7.4 80.0 95.2 78 78 A L T 3 S+ 0 0 8 -2,-0.4 -1,-0.3 1,-0.1 -30,-0.2 0.807 85.5 136.5 65.7 34.4 -5.4 81.5 98.0 79 79 A N < + 0 0 81 -3,-1.2 2,-0.3 -32,-0.1 -2,-0.1 0.223 63.7 48.7 -94.1 14.8 -7.9 80.5 100.8 80 80 A T S > S- 0 0 56 1,-0.1 4,-3.0 -4,-0.1 3,-0.4 -0.989 82.1-117.3-150.3 158.8 -5.1 79.3 103.1 81 81 A N H > S+ 0 0 77 -2,-0.3 4,-2.7 1,-0.3 5,-0.2 0.843 115.9 55.3 -63.1 -36.9 -1.7 80.3 104.5 82 82 A D H > S+ 0 0 110 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.802 111.8 44.0 -69.4 -25.7 0.0 77.4 102.7 83 83 A K H > S+ 0 0 79 -3,-0.4 4,-2.8 2,-0.2 -2,-0.2 0.898 112.0 52.6 -81.2 -42.3 -1.4 78.6 99.5 84 84 A K H X S+ 0 0 24 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.878 110.5 49.0 -59.3 -37.2 -0.5 82.2 100.3 85 85 A N H X S+ 0 0 38 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.917 110.1 49.5 -68.9 -43.0 3.1 81.0 101.0 86 86 A I H X S+ 0 0 60 -4,-1.4 4,-2.3 1,-0.2 5,-0.2 0.913 108.9 53.3 -62.3 -41.1 3.2 79.1 97.7 87 87 A F H X S+ 0 0 2 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.937 111.9 47.6 -56.7 -45.5 2.0 82.2 95.9 88 88 A L H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.934 112.0 45.7 -60.7 -53.8 4.8 84.1 97.6 89 89 A Q H X S+ 0 0 42 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.816 112.8 53.0 -64.8 -28.2 7.6 81.7 96.8 90 90 A T H X S+ 0 0 2 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.934 107.5 49.4 -72.2 -43.8 6.4 81.5 93.3 91 91 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.910 111.0 52.8 -58.0 -40.3 6.4 85.3 92.9 92 92 A I H X S+ 0 0 7 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.884 106.9 50.2 -61.9 -43.7 10.0 85.1 94.3 93 93 A K H X S+ 0 0 18 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.894 110.5 52.6 -65.5 -35.4 11.1 82.5 91.7 94 94 A L H X S+ 0 0 1 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.930 106.7 48.4 -66.5 -48.6 9.6 84.7 89.0 95 95 A F H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.892 111.3 53.6 -60.3 -34.8 11.4 87.9 89.9 96 96 A N H X S+ 0 0 36 -4,-1.8 4,-0.6 1,-0.2 -1,-0.2 0.896 109.3 47.3 -65.3 -39.1 14.6 85.8 90.0 97 97 A R H < S+ 0 0 2 -4,-1.8 3,-0.5 2,-0.2 -1,-0.2 0.884 111.3 52.8 -68.9 -36.0 13.9 84.6 86.6 98 98 A I H >< S+ 0 0 0 -4,-2.8 3,-0.9 1,-0.2 6,-0.4 0.939 112.0 43.1 -64.9 -45.9 13.2 88.1 85.5 99 99 A K H 3< S+ 0 0 65 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.514 88.3 92.6 -78.1 -2.9 16.6 89.4 86.9 100 100 A S T 3< S+ 0 0 49 -4,-0.6 -1,-0.2 -3,-0.5 -2,-0.1 0.640 89.2 48.3 -65.1 -12.6 18.5 86.4 85.5 101 101 A K S <> S- 0 0 61 -3,-0.9 4,-2.0 -4,-0.2 3,-0.4 -0.980 88.8-120.0-130.9 144.5 19.1 88.5 82.3 102 102 A P H > S+ 0 0 69 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.875 110.4 56.3 -43.3 -49.5 20.4 92.1 82.0 103 103 A L H > S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 -4,-0.1 0.896 110.3 40.5 -54.7 -50.6 17.2 93.2 80.2 104 104 A G H > S+ 0 0 0 -3,-0.4 4,-2.5 -6,-0.4 -1,-0.2 0.793 112.8 57.2 -70.9 -28.3 14.7 92.1 82.9 105 105 A E H X S+ 0 0 51 -4,-2.0 4,-3.2 -7,-0.2 -2,-0.2 0.934 105.9 49.3 -66.5 -45.3 17.1 93.4 85.5 106 106 A K H X S+ 0 0 14 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.835 108.2 55.0 -63.0 -31.8 17.1 96.8 83.9 107 107 A L H >X S+ 0 0 0 -4,-1.4 4,-2.3 -5,-0.2 3,-0.7 0.995 111.7 42.5 -63.1 -57.8 13.3 96.7 83.8 108 108 A L H 3X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.3 5,-0.2 0.908 112.9 52.9 -54.1 -46.8 13.2 96.0 87.6 109 109 A E H 3X S+ 0 0 30 -4,-3.2 4,-1.6 1,-0.2 -1,-0.3 0.829 110.4 48.9 -60.1 -30.6 15.8 98.7 88.2 110 110 A M H - 0 0 6 -2,-0.2 3,-1.8 66,-0.0 68,-0.0 -0.607 52.8 -58.2-130.7-169.0 -0.1 115.6 91.2 121 121 A R T 3 S+ 0 0 123 1,-0.3 4,-0.0 -2,-0.2 0, 0.0 0.788 129.4 57.3 -43.8 -38.4 -1.7 118.3 88.9 122 122 A R T 3 S+ 0 0 83 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.783 83.8 95.8 -68.1 -30.4 -3.6 119.8 91.9 123 123 A V S < S- 0 0 7 -3,-1.8 6,-0.1 1,-0.1 -4,-0.0 -0.424 87.9-108.5 -64.7 133.0 -0.4 120.4 93.9 124 124 A P > - 0 0 60 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 -0.211 29.0-112.6 -57.8 156.3 0.8 124.0 93.5 125 125 A L T 3 S+ 0 0 52 1,-0.2 177,-0.2 -3,-0.1 -2,-0.1 0.883 115.3 50.0 -60.3 -41.4 4.0 124.3 91.5 126 126 A E T 3 S+ 0 0 84 177,-0.2 178,-2.5 175,-0.1 179,-1.2 0.522 107.0 76.5 -76.9 -4.9 6.2 125.4 94.4 127 127 A E E < -k 305 0D 52 -3,-1.1 2,-0.3 176,-0.2 179,-0.2 -0.582 58.9-154.5-110.6 170.8 4.9 122.6 96.6 128 128 A F E -k 306 0D 0 177,-0.8 179,-1.2 -2,-0.2 2,-0.3 -0.913 13.6-168.0-130.8 150.5 5.3 118.8 97.2 129 129 A N + 0 0 33 -11,-0.8 3,-0.1 -2,-0.3 -6,-0.1 -0.870 20.4 173.8-151.3 114.5 2.6 116.8 98.8 130 130 A T + 0 0 1 -2,-0.3 2,-1.4 1,-0.2 6,-0.2 0.499 65.7 92.9 -93.7 -6.6 3.0 113.2 100.0 131 131 A N + 0 0 37 4,-0.1 2,-0.3 374,-0.1 -1,-0.2 -0.457 63.0 95.1 -90.6 64.7 -0.5 113.3 101.4 132 132 A I S >> S- 0 0 5 -2,-1.4 3,-2.8 -3,-0.1 4,-1.8 -0.983 82.1-112.6-151.0 140.6 -2.4 111.8 98.5 133 133 A A T 34 S+ 0 0 2 374,-0.7 375,-0.1 376,-0.5 -106,-0.1 0.484 113.9 56.7 -53.4 -2.8 -3.6 108.3 97.7 134 134 A S T 34 S+ 0 0 2 54,-0.1 55,-2.4 40,-0.0 -1,-0.3 0.523 114.3 34.4-107.3 -5.2 -1.2 108.1 94.7 135 135 A V T <4 S+ 0 0 4 -3,-2.8 20,-0.7 1,-0.2 2,-0.3 0.750 116.3 38.4-114.1 -38.2 2.0 108.8 96.7 136 136 A T E < - E 0 154A 1 -4,-1.8 2,-0.3 -6,-0.2 -1,-0.2 -0.897 52.0-171.3-125.1 148.3 1.6 107.3 100.1 137 137 A V E - E 0 153A 2 16,-2.2 16,-2.5 -2,-0.3 2,-0.4 -0.963 25.9-120.1-131.0 148.2 0.1 104.1 101.6 138 138 A N E -BE 22 152A 1 -116,-0.8 -116,-2.1 -2,-0.3 2,-0.3 -0.740 17.9-165.6 -99.4 139.0 -0.4 103.3 105.3 139 139 A K E -BE 21 151A 4 12,-2.7 12,-2.6 -2,-0.4 2,-0.4 -0.871 20.8-128.4-114.0 150.0 1.0 100.5 107.4 140 140 A L E + E 0 150A 9 -120,-2.3 -120,-0.3 -2,-0.3 10,-0.2 -0.825 24.8 176.6-103.6 139.0 -0.3 99.6 110.8 141 141 A I + 0 0 26 8,-2.0 8,-0.2 7,-0.5 9,-0.1 0.536 51.8 105.0-112.5 -13.8 1.8 99.2 113.9 142 142 A S - 0 0 23 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-1,-0.2 0.815 110.6 52.4 -82.6 -31.9 4.6 89.2 84.6 226 228 A M H X S+ 0 0 1 -4,-1.2 4,-1.1 2,-0.2 -2,-0.2 0.771 105.3 56.3 -74.5 -23.6 7.0 91.2 82.6 227 229 A H H X S+ 0 0 19 -4,-2.1 4,-1.2 2,-0.2 3,-0.4 0.934 110.8 44.3 -70.0 -44.7 4.2 92.3 80.3 228 230 A E H X S+ 0 0 18 -4,-1.2 4,-1.8 1,-0.2 -2,-0.2 0.843 108.5 57.4 -67.6 -34.1 2.4 93.6 83.3 229 231 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 -1,-0.2 0.782 99.5 59.3 -69.3 -26.6 5.5 95.3 84.7 230 232 A I H X S+ 0 0 0 -4,-1.1 4,-3.0 -3,-0.4 -1,-0.2 0.920 103.7 50.0 -67.5 -41.7 5.9 97.3 81.5 231 233 A H H X S+ 0 0 11 -4,-1.2 4,-2.7 1,-0.2 -2,-0.2 0.940 111.1 52.1 -58.3 -43.2 2.5 98.8 82.1 232 234 A V H X S+ 0 0 0 -4,-1.8 4,-3.0 2,-0.2 -2,-0.2 0.924 107.7 50.0 -55.2 -50.1 3.8 99.5 85.6 233 235 A L H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.950 111.8 48.1 -54.4 -53.2 6.9 101.2 84.2 234 236 A H H <>S+ 0 0 0 -4,-3.0 5,-2.4 1,-0.2 6,-0.7 0.902 113.3 48.8 -54.1 -45.8 4.8 103.4 81.9 235 237 A G H ><5S+ 0 0 0 -4,-2.7 3,-1.4 -5,-0.2 -2,-0.2 0.925 108.6 52.0 -61.5 -47.7 2.6 104.2 84.9 236 238 A L H 3<5S+ 0 0 0 -4,-3.0 -119,-0.2 1,-0.3 -1,-0.2 0.824 112.8 44.6 -59.0 -37.2 5.5 105.1 87.2 237 239 A Y T 3<5S- 0 0 7 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.417 111.2-123.5 -89.0 2.6 7.0 107.5 84.7 238 240 A G T < 5S+ 0 0 0 -3,-1.4 -53,-1.1 -4,-0.3 -3,-0.2 0.836 79.7 116.0 61.1 35.2 3.6 108.9 84.0 239 241 A I < + 0 0 2 -5,-2.4 2,-1.2 -6,-0.2 -4,-0.2 0.225 33.0 108.4-115.6 12.2 3.7 108.3 80.2 240 242 A K + 0 0 27 -58,-1.4 -1,-0.1 -6,-0.7 -5,-0.1 -0.137 57.8 167.2 -79.6 41.5 0.8 105.8 80.2 241 243 A V - 0 0 10 -2,-1.2 23,-0.3 1,-0.1 2,-0.3 0.003 33.3-121.7 -58.4 160.7 -1.2 108.6 78.5 242 244 A D + 0 0 76 -59,-0.3 2,-0.2 21,-0.1 -1,-0.1 -0.796 40.3 147.9-105.3 148.7 -4.5 108.2 76.7 243 245 A D - 0 0 32 -2,-0.3 38,-0.0 41,-0.0 21,-0.0 -0.729 56.9 -29.6-152.5-156.9 -5.1 109.1 73.0 244 246 A L - 0 0 58 -2,-0.2 214,-0.1 37,-0.1 19,-0.1 -0.620 68.6-153.3 -74.8 108.7 -7.2 108.0 70.0 245 247 A P - 0 0 25 0, 0.0 2,-0.6 0, 0.0 17,-0.2 -0.222 19.8-106.5 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195,-0.2 -0.710 76.0-113.2 -92.5 138.6 -17.9 91.7 63.8 256 258 A Q - 0 0 33 193,-4.7 2,-0.4 -2,-0.4 195,-0.3 -0.522 26.6-143.1 -70.5 119.9 -16.0 91.1 67.1 257 259 A S + 0 0 10 -2,-0.4 2,-0.3 -190,-0.1 191,-0.1 -0.703 39.6 138.3 -84.5 130.8 -17.3 93.2 70.0 258 260 A T - 0 0 9 -2,-0.4 3,-0.1 -10,-0.1 -192,-0.0 -0.994 51.6 -76.3-167.0 164.8 -14.6 94.4 72.3 259 261 A D - 0 0 85 -2,-0.3 -13,-0.0 1,-0.1 -193,-0.0 -0.192 58.6 -90.9 -65.0 157.5 -13.2 97.2 74.4 260 262 A A - 0 0 54 -13,-0.1 2,-0.6 1,-0.1 -13,-0.2 -0.346 40.5-134.0 -65.6 152.8 -11.3 100.1 72.8 261 263 A I B -S 246 0H 6 -15,-3.1 -15,-2.2 -3,-0.1 -1,-0.1 -0.909 14.0-149.0-119.1 109.2 -7.6 99.4 72.5 262 264 A Q >> - 0 0 42 -2,-0.6 4,-1.2 -17,-0.2 3,-0.9 -0.327 24.2-117.2 -73.8 154.5 -5.2 102.2 73.6 263 265 A A H 3> S+ 0 0 2 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.871 111.5 66.4 -55.5 -41.1 -1.8 102.7 71.9 264 266 A E H 3> S+ 0 0 18 -23,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.847 100.9 49.3 -51.4 -38.9 -0.0 102.0 75.3 265 267 A E H <> S+ 0 0 49 -3,-0.9 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