==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN, HYDROLASE 30-DEC-03 1S0D . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.ESWARAMOORTHY,D.KUMARAN,J.KELLER,S.SWAMINATHAN . 1287 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54079.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 857 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 230 17.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 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 . 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 . 122 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 130 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 299 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.1 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 3 4 2 2 0 0 3 3 0 0 0 1 0 0 2 0 0 1 0 0 0 0 0 0 0 4 RESIDUES PER ALPHA HELIX . 1 1 2 2 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 14 7 8 5 2 4 0 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 5 0 0 0 1 1 1 0 0 1 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 1 A P 0 0 134 0, 0.0 2,-0.5 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0 151.7 42.0 5.8 47.0 2 2 A V - 0 0 11 97,-0.1 2,-0.6 37,-0.0 107,-0.0 -0.851 360.0-146.1-102.4 131.4 38.5 5.1 48.3 3 3 A T - 0 0 104 -2,-0.5 2,-0.7 37,-0.0 37,-0.2 -0.830 4.7-156.8-100.4 119.7 38.0 3.3 51.6 4 4 A I - 0 0 13 -2,-0.6 35,-0.2 35,-0.1 34,-0.1 -0.822 19.1-138.7 -95.0 112.2 35.0 0.9 51.9 5 5 A N - 0 0 46 33,-2.7 2,-0.4 -2,-0.7 31,-0.0 -0.192 11.9-142.1 -67.3 161.1 34.0 0.5 55.6 6 6 A N + 0 0 121 2,-0.0 2,-0.3 31,-0.0 31,-0.1 -0.966 32.2 133.1-128.3 143.5 33.0 -2.8 57.1 7 7 A F - 0 0 14 -2,-0.4 2,-0.3 78,-0.1 29,-0.0 -0.970 42.6-114.8-175.3 165.3 30.4 -3.7 59.7 8 8 A N > - 0 0 83 -2,-0.3 3,-2.2 1,-0.1 77,-0.0 -0.863 34.5-113.5-112.7 150.7 27.6 -6.0 60.7 9 9 A Y T 3 S+ 0 0 20 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.777 117.0 52.1 -52.6 -29.3 24.0 -5.0 61.0 10 10 A N T 3 S+ 0 0 116 2,-0.1 -1,-0.3 71,-0.0 3,-0.1 0.529 76.0 119.7 -89.4 -5.7 24.2 -5.7 64.7 11 11 A D S < S- 0 0 48 -3,-2.2 2,-0.1 1,-0.1 -4,-0.0 -0.242 74.3 -99.0 -52.9 149.4 27.3 -3.7 65.4 12 12 A P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.415 33.6 -99.0 -78.9 152.9 26.3 -1.0 68.0 13 13 A I + 0 0 70 1,-0.1 6,-0.2 -2,-0.1 21,-0.0 -0.397 38.1 172.3 -64.4 140.3 25.4 2.6 67.3 14 14 A D - 0 0 77 4,-2.7 5,-0.2 -2,-0.1 -1,-0.1 0.237 45.5-121.6-132.9 6.3 28.4 5.0 67.9 15 15 A N S S+ 0 0 48 3,-1.5 4,-0.2 1,-0.1 -2,-0.1 0.630 98.8 65.8 59.1 16.3 26.8 8.2 66.5 16 16 A N S S+ 0 0 72 2,-0.6 3,-0.1 21,-0.0 -1,-0.1 0.614 118.5 0.5-126.9 -67.4 29.7 8.4 64.1 17 17 A N S S+ 0 0 57 1,-0.3 20,-2.6 19,-0.1 2,-0.4 0.446 138.1 41.3-106.8 -3.4 30.0 5.7 61.4 18 18 A I E S+A 36 0A 9 18,-0.2 -4,-2.7 2,-0.0 -3,-1.5 -0.930 81.6 153.6-144.9 114.0 26.8 3.9 62.7 19 19 A I E -A 35 0A 0 16,-2.2 16,-3.2 -2,-0.4 2,-0.7 -0.764 51.8-108.3-136.0 177.5 23.9 6.1 63.6 20 20 A M E -A 34 0A 25 120,-0.3 120,-2.8 14,-0.2 14,-0.2 -0.930 48.9-162.1-110.6 98.6 20.2 6.4 64.0 21 21 A M E -AB 33 139A 0 12,-2.8 12,-2.4 -2,-0.7 118,-0.2 -0.512 22.6-142.0 -88.9 153.7 19.3 8.8 61.1 22 22 A E E - B 0 138A 6 116,-2.6 116,-0.7 10,-0.2 10,-0.1 -0.924 32.7-135.5-110.8 98.5 16.2 10.9 60.5 23 23 A P > > - 0 0 1 0, 0.0 3,-2.1 0, 0.0 5,-0.5 -0.239 16.5-113.6 -56.9 144.2 15.8 10.5 56.7 24 24 A P G > 5S+ 0 0 13 0, 0.0 3,-1.3 0, 0.0 4,-0.1 0.819 113.2 53.3 -46.8 -44.8 14.9 13.7 54.7 25 25 A F G 3 5S+ 0 0 10 1,-0.3 27,-0.1 2,-0.1 488,-0.1 0.487 87.3 79.2 -77.2 -0.8 11.4 12.7 53.7 26 26 A A G X 5S- 0 0 15 -3,-2.1 3,-2.1 25,-0.1 -1,-0.3 0.501 94.6-138.3 -80.5 -3.8 10.4 11.9 57.3 27 27 A R T < 5 - 0 0 109 -3,-1.3 484,-0.2 1,-0.3 -2,-0.1 0.709 61.4 -62.4 53.9 23.6 9.9 15.7 57.6 28 28 A G T 3 S- C 0 42A 2 3,-1.3 3,-1.7 -35,-0.2 -1,-0.2 -0.911 102.1 -51.3-160.9 176.6 32.3 5.6 52.9 40 40 A D T 3 S+ 0 0 83 -2,-0.3 115,-0.1 1,-0.3 3,-0.1 -0.338 124.3 1.1 -61.7 139.1 32.5 9.3 53.5 41 41 A R T 3 S+ 0 0 5 113,-0.2 116,-2.7 1,-0.1 115,-2.1 0.473 111.5 105.3 62.6 4.1 29.3 11.1 52.8 42 42 A I E < -Cd 39 157A 0 -3,-1.7 -4,-1.3 114,-0.2 -3,-1.3 -0.953 48.2-173.6-122.9 121.0 27.6 7.9 51.8 43 43 A W E -Cd 37 158A 0 114,-3.5 116,-3.2 -2,-0.5 2,-0.5 -0.856 12.4-154.1-114.6 144.3 25.1 6.0 54.0 44 44 A I E -Cd 36 159A 1 -8,-2.9 -8,-2.7 -2,-0.4 116,-0.2 -0.963 6.9-174.3-117.2 126.6 23.4 2.7 53.7 45 45 A I E - d 0 160A 0 114,-3.4 2,-3.2 -2,-0.5 116,-0.6 -0.871 15.0-153.3-121.1 95.1 20.0 2.1 55.3 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.214 59.7 99.5 -65.2 56.3 19.1 -1.6 54.9 47 47 A E S S- 0 0 47 -2,-3.2 114,-3.0 114,-0.1 -2,-0.1 -0.960 80.8 -84.0-141.3 159.0 15.4 -1.1 55.0 48 48 A R - 0 0 28 -2,-0.3 2,-0.8 30,-0.2 115,-0.2 -0.262 41.7-117.2 -62.3 147.8 12.5 -0.8 52.6 49 49 A Y + 0 0 1 113,-1.5 -1,-0.1 112,-0.2 144,-0.0 -0.802 44.9 161.3 -88.1 111.6 11.9 2.6 51.0 50 50 A T > + 0 0 60 -2,-0.8 3,-2.8 113,-0.1 -1,-0.2 0.671 23.9 124.0-107.1 -21.7 8.4 3.5 52.2 51 51 A F T 3 S+ 0 0 21 1,-0.3 3,-0.1 466,-0.1 -25,-0.1 -0.190 88.7 4.3 -49.3 111.7 8.2 7.3 51.7 52 52 A G T 3 S+ 0 0 21 1,-0.3 466,-2.6 465,-0.1 2,-0.4 0.507 109.1 104.8 92.0 5.0 5.2 8.0 49.5 53 53 A Y < - 0 0 30 -3,-2.8 -1,-0.3 464,-0.1 466,-0.1 -0.932 68.8-123.5-121.3 144.0 3.9 4.5 49.3 54 54 A K > - 0 0 101 -2,-0.4 3,-0.5 464,-0.2 4,-0.4 -0.554 27.0-121.3 -78.8 149.0 0.9 2.8 51.0 55 55 A P G > S+ 0 0 109 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.874 113.4 52.1 -59.3 -37.9 1.8 -0.3 53.1 56 56 A E G > S+ 0 0 112 1,-0.3 3,-2.7 2,-0.2 -2,-0.0 0.792 91.5 76.7 -70.4 -24.5 -0.5 -2.5 51.1 57 57 A D G < S+ 0 0 11 -3,-0.5 -1,-0.3 1,-0.3 4,-0.1 0.746 79.4 73.7 -56.0 -22.0 1.1 -1.2 47.9 58 58 A F G < S+ 0 0 16 -3,-1.3 16,-0.4 -4,-0.4 2,-0.3 0.573 86.3 76.6 -69.6 -8.3 4.0 -3.6 48.8 59 59 A N S < S- 0 0 80 -3,-2.7 2,-0.2 15,-0.1 15,-0.1 -0.749 97.6-100.4-100.5 150.4 1.8 -6.5 47.8 60 60 A K + 0 0 89 -2,-0.3 2,-0.2 13,-0.1 4,-0.1 -0.516 55.1 167.9 -67.3 134.0 1.2 -7.5 44.2 61 61 A S - 0 0 49 2,-0.5 -1,-0.0 -2,-0.2 -4,-0.0 -0.594 54.1 -81.8-131.6-166.3 -2.2 -6.2 43.1 62 62 A S S S+ 0 0 108 -2,-0.2 461,-1.9 367,-0.1 462,-0.3 0.438 108.3 70.6 -81.3 -0.5 -4.3 -5.6 40.0 63 63 A G E -I 522 0B 5 459,-0.2 -2,-0.5 460,-0.1 2,-0.3 -0.520 66.2-149.6-111.1 178.5 -2.4 -2.4 39.5 64 64 A I E -I 521 0B 0 457,-2.6 457,-1.7 -2,-0.2 3,-0.1 -0.986 13.9-148.1-146.0 150.8 1.1 -1.3 38.5 65 65 A F S S+ 0 0 31 -2,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.899 89.7 32.6 -85.1 -45.7 3.3 1.6 39.4 66 66 A N > - 0 0 41 3,-0.2 3,-1.1 1,-0.1 365,-0.3 -0.947 66.8-147.6-119.0 131.4 5.2 1.8 36.0 67 67 A R T 3 S+ 0 0 38 -2,-0.4 381,-0.2 1,-0.2 364,-0.1 0.622 95.4 48.3 -67.9 -15.3 3.7 0.8 32.6 68 68 A D T 3 S+ 0 0 22 380,-0.1 2,-0.4 362,-0.1 -1,-0.2 0.051 93.2 85.3-118.2 30.3 7.0 -0.4 31.2 69 69 A V S < S- 0 0 32 -3,-1.1 2,-2.1 360,-0.1 362,-0.3 -0.992 71.3-134.0-135.1 130.4 8.3 -2.7 33.9 70 70 A C - 0 0 8 -2,-0.4 2,-0.3 307,-0.4 360,-0.2 -0.638 46.3-150.8 -75.9 87.4 7.6 -6.4 34.6 71 71 A E E -J 429 0C 0 358,-2.2 358,-2.7 -2,-2.1 2,-0.5 -0.483 12.4-156.6 -72.5 128.8 7.2 -5.4 38.3 72 72 A Y E -J 428 0C 17 -2,-0.3 94,-1.8 356,-0.2 95,-0.4 -0.903 8.5-158.3-108.2 129.7 8.1 -8.0 41.0 73 73 A Y B +K 165 0D 5 354,-1.7 92,-0.1 -2,-0.5 -14,-0.1 -0.836 24.7 152.2-112.3 145.3 6.5 -7.7 44.5 74 74 A D > - 0 0 36 90,-0.6 3,-1.5 -16,-0.4 -15,-0.1 -0.558 17.6-172.5-168.6 94.2 7.6 -9.1 47.8 75 75 A P T 3 S+ 0 0 53 0, 0.0 -16,-0.1 0, 0.0 -27,-0.1 0.611 85.1 65.4 -67.4 -10.5 6.7 -7.4 51.1 76 76 A D T > + 0 0 87 -18,-0.1 3,-1.9 2,-0.1 2,-0.1 0.541 68.6 119.2 -89.6 -8.8 8.9 -9.7 53.0 77 77 A Y T < S+ 0 0 27 -3,-1.5 -29,-0.2 1,-0.3 -3,-0.1 -0.402 90.0 2.7 -60.0 128.0 12.2 -8.6 51.5 78 78 A L T 3 S+ 0 0 8 -2,-0.1 -1,-0.3 1,-0.1 -30,-0.2 0.766 86.9 137.3 66.2 29.0 14.4 -7.2 54.3 79 79 A N < + 0 0 81 -3,-1.9 2,-0.3 -32,-0.1 -2,-0.1 0.281 61.8 47.6 -90.9 14.7 11.9 -8.1 57.0 80 80 A T S > S- 0 0 56 -4,-0.1 4,-2.3 1,-0.1 5,-0.1 -0.970 83.4-113.6-147.2 163.2 14.6 -9.4 59.4 81 81 A N H > S+ 0 0 80 -2,-0.3 4,-3.1 2,-0.2 5,-0.2 0.897 115.6 52.9 -62.6 -46.0 18.0 -8.5 60.8 82 82 A D H > S+ 0 0 108 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.882 111.6 48.1 -60.7 -35.3 19.8 -11.3 59.1 83 83 A K H > S+ 0 0 77 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.907 110.5 50.7 -70.5 -40.7 18.3 -10.1 55.8 84 84 A K H X S+ 0 0 23 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.919 111.7 48.5 -62.3 -40.9 19.3 -6.5 56.6 85 85 A N H X S+ 0 0 33 -4,-3.1 4,-2.7 2,-0.2 5,-0.2 0.885 108.6 52.3 -66.4 -40.3 22.8 -7.7 57.3 86 86 A I H X S+ 0 0 65 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.944 108.0 52.9 -59.7 -46.1 23.0 -9.7 54.1 87 87 A F H X S+ 0 0 2 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.916 110.1 48.6 -54.3 -45.7 21.9 -6.5 52.3 88 88 A L H X S+ 0 0 1 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.955 111.5 47.2 -59.4 -53.9 24.8 -4.7 54.0 89 89 A Q H X S+ 0 0 46 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.842 112.2 52.1 -57.9 -35.2 27.4 -7.3 53.1 90 90 A T H X S+ 0 0 3 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.917 108.4 49.0 -69.5 -42.7 26.1 -7.3 49.6 91 91 A M H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.926 108.9 54.5 -62.1 -42.4 26.4 -3.6 49.2 92 92 A I H X S+ 0 0 6 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.904 108.6 48.5 -58.4 -41.0 29.9 -3.7 50.6 93 93 A K H X S+ 0 0 19 -4,-1.8 4,-2.8 2,-0.2 -1,-0.2 0.923 111.0 50.4 -67.4 -40.9 30.9 -6.2 48.0 94 94 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.924 110.1 48.4 -63.1 -45.0 29.4 -4.1 45.1 95 95 A F H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.910 112.4 51.1 -62.0 -37.5 31.2 -1.0 46.2 96 96 A N H X S+ 0 0 41 -4,-2.0 4,-0.8 -5,-0.3 -2,-0.2 0.924 108.6 49.8 -64.8 -41.7 34.3 -3.1 46.4 97 97 A R H < S+ 0 0 1 -4,-2.8 3,-0.3 1,-0.2 -1,-0.2 0.899 110.5 54.1 -62.1 -36.5 33.7 -4.4 42.8 98 98 A I H >< S+ 0 0 0 -4,-2.5 3,-1.1 1,-0.2 7,-0.3 0.928 110.2 40.8 -63.9 -51.2 33.2 -0.8 41.8 99 99 A K H 3< S+ 0 0 63 -4,-2.3 -1,-0.2 1,-0.2 6,-0.2 0.555 89.3 95.0 -78.1 -2.9 36.5 0.6 43.0 100 100 A S T 3< S+ 0 0 51 -4,-0.8 -1,-0.2 -3,-0.3 -2,-0.2 0.695 89.1 46.4 -59.0 -19.2 38.2 -2.5 41.8 101 101 A K S <> S- 0 0 57 -3,-1.1 4,-2.7 -4,-0.2 3,-0.3 -0.951 88.8-120.2-126.1 148.4 38.9 -0.5 38.6 102 102 A P H > S+ 0 0 75 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.917 112.0 54.7 -47.8 -52.6 40.2 3.1 38.2 103 103 A L H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.891 113.2 41.2 -51.0 -46.8 37.1 4.2 36.3 104 104 A G H > S+ 0 0 0 -3,-0.3 4,-2.4 -6,-0.3 -5,-0.2 0.893 111.4 54.9 -71.3 -41.3 34.8 3.1 39.1 105 105 A E H X S+ 0 0 50 -4,-2.7 4,-3.0 -7,-0.3 -2,-0.2 0.908 108.6 50.2 -58.5 -40.6 37.0 4.3 41.9 106 106 A K H X S+ 0 0 20 -4,-2.7 4,-3.7 -5,-0.2 5,-0.3 0.906 106.2 54.2 -65.0 -41.5 37.0 7.8 40.3 107 107 A L H X S+ 0 0 0 -4,-1.7 4,-2.3 -5,-0.2 -1,-0.2 0.949 112.5 45.1 -56.3 -47.3 33.2 7.8 40.0 108 108 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.942 114.2 48.7 -61.1 -47.3 33.1 7.0 43.7 109 109 A E H X S+ 0 0 30 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.913 110.3 50.4 -60.4 -44.5 35.8 9.7 44.4 110 110 A M H X S+ 0 0 6 -4,-3.7 4,-1.0 1,-0.2 -1,-0.2 0.932 113.5 47.5 -57.8 -45.0 34.0 12.3 42.4 111 111 A I H < S+ 0 0 0 -4,-2.3 3,-0.3 -5,-0.3 -2,-0.2 0.895 109.8 50.3 -64.9 -44.1 30.8 11.5 44.3 112 112 A I H < S+ 0 0 14 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.907 116.8 41.4 -62.0 -41.7 32.3 11.6 47.7 113 113 A N H < S+ 0 0 27 -4,-2.3 2,-1.7 -5,-0.2 -1,-0.2 0.599 89.6 91.5 -83.9 -10.1 33.9 15.0 47.1 114 114 A G < + 0 0 0 -4,-1.0 -1,-0.2 -3,-0.3 3,-0.1 -0.251 62.3 176.0 -81.0 51.4 30.9 16.5 45.3 115 115 A I - 0 0 5 -2,-1.7 41,-0.1 -3,-0.1 3,-0.1 -0.276 35.9-103.1 -59.2 136.6 29.4 17.9 48.5 116 116 A P - 0 0 8 0, 0.0 71,-0.2 0, 0.0 -1,-0.1 -0.253 39.3-101.6 -59.9 145.2 26.3 20.0 48.0 117 117 A Y - 0 0 0 69,-2.2 2,-1.8 121,-0.2 69,-0.1 -0.336 41.0-105.0 -62.3 152.8 26.7 23.7 48.2 118 118 A L S S+ 0 0 2 -3,-0.1 11,-2.7 70,-0.0 2,-0.3 -0.573 91.2 5.3 -84.7 81.6 25.5 25.1 51.6 119 119 A G - 0 0 0 -2,-1.8 2,-0.2 9,-0.2 -2,-0.1 -0.860 69.3-126.0 140.4-174.9 22.2 26.5 50.5 120 120 A D > - 0 0 8 -2,-0.3 3,-0.9 66,-0.1 -2,-0.0 -0.720 52.3 -54.6-149.0-160.2 19.9 26.8 47.5 121 121 A R T 3 S+ 0 0 119 1,-0.2 4,-0.1 -2,-0.2 59,-0.0 0.848 128.4 54.2 -58.4 -35.7 18.0 29.4 45.4 122 122 A R T 3 S+ 0 0 84 2,-0.1 -1,-0.2 0, 0.0 -3,-0.0 0.737 88.3 98.0 -70.9 -24.2 16.3 31.0 48.4 123 123 A V S < S- 0 0 7 -3,-0.9 6,-0.0 1,-0.1 -4,-0.0 -0.434 83.2-107.6 -72.4 136.5 19.6 31.6 50.2 124 124 A P > - 0 0 59 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 -0.314 25.6-121.1 -60.9 142.0 21.2 35.1 50.1 125 125 A L T 3 S+ 0 0 58 1,-0.3 179,-0.3 -4,-0.1 -2,-0.1 0.796 111.4 57.3 -56.2 -30.9 24.3 35.3 47.9 126 126 A E T 3 S+ 0 0 87 179,-0.2 180,-3.7 180,-0.1 181,-1.9 0.486 103.5 71.7 -81.2 0.4 26.4 36.5 50.9 127 127 A E E < -l 307 0E 51 -3,-2.3 2,-0.5 178,-0.2 181,-0.2 -0.853 61.2-149.2-125.8 157.9 25.5 33.5 53.0 128 128 A F E -l 308 0E 0 179,-1.9 181,-0.6 -2,-0.3 182,-0.5 -0.965 25.0-167.7-111.4 125.8 26.0 29.7 53.4 129 129 A N + 0 0 36 -11,-2.7 3,-0.2 -2,-0.5 -6,-0.1 -0.931 19.7 172.2-125.8 111.9 22.9 28.2 54.9 130 130 A T + 0 0 2 -2,-0.5 2,-1.4 1,-0.2 6,-0.4 0.588 59.8 92.6 -89.7 -11.1 23.1 24.6 56.2 131 131 A N + 0 0 39 4,-0.1 2,-0.3 -13,-0.1 -1,-0.2 -0.202 63.9 97.2 -83.6 49.1 19.6 24.6 57.7 132 132 A I S >> S- 0 0 3 -2,-1.4 3,-2.1 -3,-0.2 4,-2.0 -0.970 81.7-115.5-132.8 148.5 17.8 23.2 54.7 133 133 A A T 34 S+ 0 0 3 379,-0.5 378,-0.1 377,-0.4 -2,-0.1 0.486 111.3 60.7 -63.0 -4.0 16.7 19.6 54.1 134 134 A S T 34 S+ 0 0 2 54,-0.1 55,-2.0 53,-0.1 -1,-0.3 0.436 114.8 32.1-101.2 -1.1 19.0 19.3 51.0 135 135 A V T <4 S+ 0 0 4 -3,-2.1 20,-0.8 1,-0.3 2,-0.4 0.722 116.5 41.4-119.9 -46.5 22.1 19.9 53.1 136 136 A T E < - E 0 154A 2 -4,-2.0 2,-0.3 -6,-0.4 -1,-0.3 -0.881 51.3-178.7-116.2 143.3 21.7 18.6 56.6 137 137 A V E - E 0 153A 2 16,-2.0 16,-2.1 -2,-0.4 2,-0.2 -0.966 27.6-123.6-130.8 143.1 20.1 15.3 57.8 138 138 A N E -BE 22 152A 3 -116,-0.7 -116,-2.6 -2,-0.3 2,-0.4 -0.580 14.6-159.9 -97.3 158.0 19.9 14.5 61.6 139 139 A K E -BE 21 151A 5 12,-2.6 12,-2.9 -118,-0.2 2,-0.7 -0.983 24.4-123.2-129.1 138.8 21.2 11.7 63.7 140 140 A L E + E 0 150A 7 -120,-2.8 -120,-0.3 -2,-0.4 10,-0.3 -0.763 27.3 175.9 -88.4 114.6 19.7 10.9 67.1 141 141 A I + 0 0 28 8,-2.9 9,-0.2 -2,-0.7 -1,-0.2 0.828 49.5 105.8 -82.3 -34.7 22.4 10.9 69.8 142 142 A S S S- 0 0 12 7,-2.0 5,-0.1 1,-0.1 -2,-0.0 0.248 80.7 -94.5 -41.3 164.8 19.9 10.3 72.6 143 143 A N > - 0 0 96 1,-0.1 3,-1.9 2,-0.0 2,-1.2 -0.584 51.9 -88.4 -83.7 146.8 19.4 7.0 74.5 144 144 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.381 119.3 60.8 -59.1 94.6 16.6 4.7 73.2 145 145 A G T 3 S+ 0 0 70 -2,-1.2 2,-0.3 1,-0.4 -3,-0.0 0.177 108.2 24.1 168.3 -14.3 13.9 6.2 75.3 146 146 A E < - 0 0 71 -3,-1.9 -1,-0.4 3,-0.1 3,-0.3 -0.976 60.1-132.6-164.9 154.6 13.8 9.8 74.0 147 147 A V + 0 0 75 -2,-0.3 3,-0.1 1,-0.2 -6,-0.1 -0.091 64.1 134.7 -99.6 30.7 14.7 11.9 71.0 148 148 A E + 0 0 109 -5,-0.2 2,-0.6 1,-0.2 -1,-0.2 0.885 62.9 37.4 -47.7 -52.8 16.3 14.2 73.6 149 149 A R + 0 0 134 -3,-0.3 -8,-2.9 -6,-0.1 -7,-2.0 -0.887 64.7 172.1-117.2 114.7 19.6 14.8 71.7 150 150 A K E -E 140 0A 71 -2,-0.6 2,-0.4 -10,-0.3 357,-0.2 -0.922 10.3-164.5-117.7 140.9 19.8 15.2 68.0 151 151 A K E -E 139 0A 97 -12,-2.9 -12,-2.6 -2,-0.4 2,-0.3 -0.942 15.3-129.1-123.3 144.2 22.9 16.2 66.0 152 152 A G E +EF 138 505A 0 353,-1.0 353,-2.6 -2,-0.4 2,-0.3 -0.674 24.6 179.8 -96.4 147.9 23.2 17.4 62.4 153 153 A I E -EF 137 504A 0 -16,-2.1 -16,-2.0 -2,-0.3 2,-0.3 -0.971 27.6-118.4-141.0 157.3 25.5 16.1 59.7 154 154 A F E +E 136 0A 10 349,-2.4 2,-0.3 -2,-0.3 -113,-0.2 -0.706 36.8 177.0 -91.4 146.9 26.3 16.7 56.1 155 155 A A - 0 0 1 -20,-0.8 -113,-0.1 -2,-0.3 3,-0.1 -0.991 28.2-167.4-151.1 151.2 25.7 13.9 53.6 156 156 A N S S+ 0 0 0 -115,-2.1 34,-2.6 -2,-0.3 2,-0.4 0.771 76.4 19.3-105.9 -41.5 26.0 13.2 49.9 157 157 A L E -dg 42 190A 0 -116,-2.7 -114,-3.5 32,-0.2 2,-0.5 -0.989 50.2-173.5-142.7 133.4 24.2 9.9 49.4 158 158 A I E -dg 43 191A 0 32,-2.6 34,-1.8 -2,-0.4 2,-0.5 -0.987 14.7-161.5-123.2 121.6 21.7 7.8 51.3 159 159 A I E -dg 44 192A 0 -116,-3.2 -114,-3.4 -2,-0.5 34,-0.2 -0.910 10.0-178.6-110.4 122.2 20.9 4.3 49.9 160 160 A F E -dg 45 193A 0 32,-3.5 34,-1.8 -2,-0.5 -112,-0.2 -0.522 32.6 -98.5-106.0 177.1 17.8 2.4 51.0 161 161 A G - 0 0 0 -114,-3.0 -112,-0.2 -116,-0.6 34,-0.2 -0.259 64.6 -60.6 -82.1-179.5 16.4 -1.0 50.0 162 162 A P - 0 0 2 0, 0.0 -113,-1.5 0, 0.0 -1,-0.2 -0.131 43.4-131.0 -65.9 157.4 13.7 -1.2 47.3 163 163 A G - 0 0 2 2,-0.5 -113,-0.1 5,-0.3 5,-0.1 0.029 64.6 -52.6 -83.6-157.3 10.2 0.3 47.4 164 164 A P S S+ 0 0 2 0, 0.0 2,-0.8 0, 0.0 -90,-0.6 0.865 132.1 59.2 -49.0 -43.8 7.2 -1.9 46.6 165 165 A V B > S-K 73 0D 6 1,-0.2 3,-1.9 3,-0.1 -2,-0.5 -0.795 73.9-158.8 -93.4 106.6 8.7 -3.0 43.3 166 166 A L T 3 S+ 0 0 0 -94,-1.8 -1,-0.2 -2,-0.8 32,-0.1 0.884 88.4 47.4 -49.4 -49.4 12.0 -4.8 44.0 167 167 A N T 3 S+ 0 0 27 -95,-0.4 2,-0.8 1,-0.2 -1,-0.3 0.262 86.7 93.9 -82.6 14.3 13.4 -4.4 40.5 168 168 A E < - 0 0 38 -3,-1.9 -5,-0.3 -96,-0.2 -1,-0.2 -0.577 57.3-177.7-106.2 70.0 12.6 -0.7 40.1 169 169 A N + 0 0 34 -2,-0.8 2,-0.3 26,-0.1 25,-0.2 -0.338 9.3 173.3 -64.6 145.8 15.8 0.9 41.3 170 170 A E E -H 193 0A 77 23,-1.9 23,-2.5 2,-0.0 2,-0.5 -0.981 31.9-138.8-160.8 146.4 15.8 4.7 41.3 171 171 A T E -H 192 0A 13 -2,-0.3 2,-0.4 21,-0.2 21,-0.2 -0.910 25.7-167.7-107.7 128.7 17.7 7.8 42.3 172 172 A I E -H 191 0A 13 19,-2.8 19,-2.7 -2,-0.5 2,-0.3 -0.916 5.5-158.3-119.6 141.6 15.7 10.6 43.9 173 173 A D - 0 0 9 -2,-0.4 2,-0.5 17,-0.2 17,-0.1 -0.736 28.9 -97.4-113.3 166.1 16.7 14.2 44.6 174 174 A I - 0 0 6 15,-0.5 7,-0.7 -2,-0.3 2,-0.4 -0.739 29.9-165.2 -92.6 123.5 15.2 16.7 47.1 175 175 A G E -MN 180 514F 1 339,-0.5 339,-3.0 -2,-0.5 2,-0.4 -0.855 6.4-177.5-105.0 136.5 12.7 19.3 46.1 176 176 A I E > S-M 179 0F 6 3,-2.6 3,-1.4 -2,-0.4 337,-0.1 -0.987 72.2 -8.3-135.9 124.5 11.9 22.2 48.4 177 177 A Q T 3 S- 0 0 110 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.942 129.2 -57.5 54.1 48.0 9.2 24.9 47.6 178 178 A N T 3 S+ 0 0 133 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.516 117.4 102.9 62.5 11.2 8.8 23.3 44.1 179 179 A H E < -M 176 0F 68 -3,-1.4 -3,-2.6 5,-0.0 2,-0.6 -0.898 61.4-139.6-122.8 153.2 12.5 23.8 43.2 180 180 A F E > -M 175 0F 57 -2,-0.3 3,-2.0 -5,-0.2 4,-0.3 -0.933 5.3-164.9-118.3 112.1 15.4 21.3 43.0 181 181 A A G > >S+ 0 0 8 -7,-0.7 6,-2.0 -2,-0.6 3,-1.3 0.835 93.8 60.1 -58.6 -35.5 18.8 22.3 44.2 182 182 A S G 3 5S+ 0 0 2 -8,-0.4 60,-1.7 1,-0.3 -1,-0.3 0.548 107.8 47.5 -71.7 -4.6 20.3 19.3 42.4 183 183 A R G < 5S+ 0 0 57 -3,-2.0 -1,-0.3 58,-0.2 -2,-0.2 0.374 108.4 53.7-113.9 0.9 18.9 20.8 39.2 184 184 A E T < 5S- 0 0 34 -3,-1.3 -2,-0.2 -4,-0.3 57,-0.1 0.115 118.4 -89.5-126.1 25.2 20.1 24.3 39.7 185 185 A G T 5S+ 0 0 0 55,-1.8 -3,-0.1 -4,-0.2 56,-0.1 0.110 107.6 87.2 95.0 -23.0 23.8 24.1 40.3 186 186 A F S - 0 0 36 -2,-0.3 3,-1.0 1,-0.2 5,-0.2 -0.765 16.0-163.1 -89.4 113.0 20.0 -8.6 21.7 205 205 A V T 3 S+ 0 0 15 -2,-0.7 -1,-0.2 1,-0.3 564,-0.1 0.860 91.0 54.2 -60.4 -40.6 17.7 -9.5 18.9 206 206 A Q T 3 S+ 0 0 62 563,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.637 111.1 57.9 -70.3 -13.0 20.3 -9.0 16.2 207 207 A E S < S- 0 0 59 -3,-1.0 2,-0.7 2,-0.0 4,-0.0 -0.727 88.6-114.4-114.7 164.5 22.6 -11.4 18.1 208 208 A N - 0 0 60 -2,-0.2 2,-1.5 3,-0.1 -3,-0.1 -0.888 17.6-158.9-104.4 111.2 22.1 -15.0 19.2 209 209 A K S S- 0 0 12 -2,-0.7 3,-0.5 1,-0.2 9,-0.3 -0.656 89.5 -32.4 -88.7 82.0 22.0 -15.5 23.0 210 210 A G S S- 0 0 45 -2,-1.5 -1,-0.2 1,-0.2 3,-0.1 0.206 91.2-115.7 87.0 -11.6 22.9 -19.2 23.0 211 211 A A S S+ 0 0 35 1,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.919 76.9 125.0 46.9 54.6 21.2 -19.3 19.7 212 212 A S > - 0 0 34 -3,-0.5 3,-0.7 1,-0.1 -1,-0.1 -0.871 41.3-174.3-148.2 110.3 18.5 -21.7 21.1 213 213 A I T 3 S+ 0 0 21 -2,-0.3 4,-0.1 1,-0.2 -1,-0.1 0.818 90.3 55.7 -71.6 -33.0 14.7 -21.1 20.9 214 214 A F T 3 S+ 0 0 85 540,-0.1 -1,-0.2 2,-0.1 2,-0.2 0.549 107.9 62.4 -78.7 -5.1 13.9 -24.1 23.0 215 215 A N S < S- 0 0 60 -3,-0.7 2,-0.4 1,-0.1 199,-0.1 -0.589 104.7 -77.8-112.1 173.7 16.2 -22.8 25.7 216 216 A R - 0 0 94 -2,-0.2 2,-0.4 197,-0.1 198,-0.1 -0.592 49.1-156.9 -72.4 125.3 16.1 -19.7 27.9 217 217 A R + 0 0 60 -2,-0.4 2,-0.2 -4,-0.1 -7,-0.1 -0.845 41.9 52.2-107.9 145.5 17.4 -16.7 25.8 218 218 A G - 0 0 0 -2,-0.4 195,-2.2 -9,-0.3 196,-0.5 -0.642 65.9 -96.3 129.1 174.5 18.9 -13.6 27.3 219 219 A Y E -QR 202 412H 20 -17,-3.1 -17,-2.3 193,-0.2 2,-0.3 -0.969 24.9-138.8-133.2 145.6 21.4 -12.1 29.7 220 220 A F E -Q 201 0H 0 191,-2.3 -19,-0.2 -2,-0.3 147,-0.2 -0.779 29.6-102.7-105.7 154.7 21.1 -11.0 33.3 221 221 A S - 0 0 4 -21,-1.8 -22,-0.1 -2,-0.3 147,-0.1 -0.427 17.7-121.7 -81.7 148.9 22.7 -7.8 34.7 222 222 A D >> - 0 0 0 145,-0.4 4,-1.8 1,-0.2 3,-1.8 -0.768 25.2-143.0 -82.1 111.9 25.8 -7.4 36.9 223 223 A P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.748 97.7 64.3 -50.9 -23.8 24.2 -5.6 39.9 224 224 A A H 3> S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.851 103.0 45.4 -70.2 -34.8 27.4 -3.5 40.1 225 225 A L H <> S+ 0 0 2 -3,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.910 110.9 54.6 -72.1 -42.6 26.7 -1.9 36.7 226 226 A I H X S+ 0 0 22 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.940 111.7 44.3 -53.6 -49.1 23.1 -1.4 37.8 227 227 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.905 110.9 53.1 -64.2 -41.9 24.3 0.4 40.9 228 228 A M H X S+ 0 0 1 -4,-2.2 4,-1.0 1,-0.2 -1,-0.2 0.859 105.0 57.0 -64.0 -29.7 26.9 2.4 38.9 229 229 A H H >X S+ 0 0 34 -4,-2.6 4,-1.1 1,-0.2 3,-0.6 0.938 110.3 42.8 -64.0 -46.3 24.0 3.4 36.6 230 230 A E H 3X S+ 0 0 16 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.875 109.4 58.3 -67.3 -35.3 22.2 4.9 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1,-0.2 -179,-0.2 -0.238 25.6 154.9 -54.4 131.9 29.6 34.6 50.5 306 306 A L + 0 0 128 -180,-3.7 2,-0.3 1,-0.4 -179,-0.2 0.621 54.7 14.6-127.2 -41.8 30.6 36.2 53.9 307 307 A V E -l 127 0E 66 -181,-1.9 -179,-1.9 9,-0.1 2,-0.4 -0.910 47.4-145.4-140.6 165.5 28.9 34.3 56.7 308 308 A C E +l 128 0E 6 -2,-0.3 6,-0.2 -181,-0.2 -179,-0.1 -0.960 17.3 177.4-131.9 109.1 27.1 31.1 57.6 309 309 A I S S+ 0 0 85 -181,-0.6 -1,-0.1 -2,-0.4 -180,-0.1 0.861 75.0 63.3 -80.0 -39.7 24.4 31.8 60.3 310 310 A S S S+ 0 0 24 -182,-0.5 -1,-0.1 1,-0.3 -181,-0.1 0.866 117.1 24.2 -52.8 -45.9 23.1 28.3 60.5 311 311 A D > - 0 0 6 -183,-0.2 3,-2.2 1,-0.1 -1,-0.3 -0.870 64.1-169.0-129.1 97.6 26.4 26.9 61.8 312 312 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.702 88.5 63.0 -57.7 -16.5 28.6 29.4 63.5 313 313 A N T 3 S+ 0 0 140 -3,-0.1 2,-0.2 2,-0.1 -3,-0.0 0.574 73.8 113.8 -88.6 -7.4 31.3 26.8 63.4 314 314 A I < - 0 0 22 -3,-2.2 2,-0.9 -6,-0.2 -6,-0.2 -0.449 64.5-134.8 -66.3 129.1 31.6 26.6 59.6 315 315 A N > - 0 0 80 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