==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-NOV-00 1G9B . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.ESWARAMOORTHY,S.SWAMINATHAN . 1287 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54247.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 846 65.7 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 . 235 18.3 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 . 2 0.2 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 . 114 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 124 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 300 23.3 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 2 2 4 2 2 1 0 1 3 1 0 0 1 0 0 1 1 0 0 0 1 1 0 0 0 0 3 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 . 12 15 7 7 5 3 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 . 10 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 0 143 0, 0.0 2,-0.5 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0 167.3 41.1 6.3 47.1 2 2 A V - 0 0 9 97,-0.1 2,-0.5 37,-0.0 107,-0.0 -0.914 360.0-151.5-109.8 128.5 37.6 5.2 48.4 3 3 A T - 0 0 105 -2,-0.5 2,-0.7 37,-0.0 37,-0.3 -0.858 4.0-157.4-100.6 124.9 37.2 3.3 51.6 4 4 A I - 0 0 13 -2,-0.5 35,-0.2 35,-0.1 34,-0.1 -0.896 19.1-138.2-102.1 112.5 34.2 1.0 51.9 5 5 A N - 0 0 42 33,-2.6 2,-0.3 -2,-0.7 31,-0.0 -0.251 10.5-138.0 -69.7 157.2 33.2 0.4 55.5 6 6 A N + 0 0 129 2,-0.0 2,-0.3 86,-0.0 -1,-0.1 -0.893 33.7 139.3-117.2 147.3 32.3 -3.0 57.0 7 7 A F - 0 0 12 -2,-0.3 2,-0.3 78,-0.1 85,-0.1 -0.977 39.9-121.3-175.3 165.0 29.5 -3.8 59.4 8 8 A N > - 0 0 83 -2,-0.3 3,-1.9 1,-0.1 77,-0.0 -0.885 31.8-116.9-117.6 150.8 26.7 -6.2 60.4 9 9 A Y T 3 S+ 0 0 22 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.841 114.9 52.0 -56.0 -35.6 23.0 -5.2 60.7 10 10 A N T 3 S+ 0 0 116 71,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.476 79.5 123.5 -82.4 -1.2 23.1 -6.1 64.4 11 11 A D S < S- 0 0 45 -3,-1.9 3,-0.1 1,-0.1 -4,-0.0 -0.284 72.6 -94.3 -58.8 146.0 26.2 -4.0 65.2 12 12 A P - 0 0 104 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.236 36.4-103.8 -63.1 148.2 25.5 -1.4 67.9 13 13 A I + 0 0 73 1,-0.1 6,-0.2 -3,-0.1 7,-0.0 -0.579 39.3 174.3 -71.7 129.3 24.4 2.2 67.2 14 14 A D - 0 0 81 4,-2.0 5,-0.2 -2,-0.3 -1,-0.1 0.374 42.0-124.4-118.4 2.2 27.4 4.4 67.7 15 15 A N S S+ 0 0 53 3,-1.8 4,-0.2 1,-0.1 -2,-0.1 0.595 98.0 65.5 64.2 12.2 26.0 7.7 66.5 16 16 A N S S- 0 0 78 2,-0.5 3,-0.1 3,-0.0 -1,-0.1 0.622 119.6 -0.6-123.5 -70.1 28.9 8.0 64.0 17 17 A N S S+ 0 0 41 1,-0.3 20,-2.8 19,-0.1 2,-0.5 0.589 136.7 43.8-101.7 -14.9 28.9 5.3 61.3 18 18 A I E S+A 36 0A 9 18,-0.2 -4,-2.0 -6,-0.1 -3,-1.8 -0.971 82.1 154.0-131.9 114.4 25.8 3.5 62.5 19 19 A I E -A 35 0A 0 16,-2.3 16,-2.1 -2,-0.5 2,-0.6 -0.651 51.3-108.6-131.8-176.4 23.0 5.8 63.4 20 20 A M E -A 34 0A 22 120,-0.3 120,-3.1 14,-0.2 2,-0.2 -0.961 47.8-163.7-119.1 102.9 19.2 6.2 63.8 21 21 A M E -AB 33 139A 0 12,-2.8 12,-2.8 -2,-0.6 118,-0.2 -0.622 23.1-142.6 -96.2 152.2 18.3 8.5 60.9 22 22 A E E - B 0 138A 10 116,-2.7 116,-0.7 -2,-0.2 10,-0.1 -0.898 32.1-134.6-112.0 95.6 15.3 10.6 60.3 23 23 A P > > - 0 0 1 0, 0.0 3,-2.1 0, 0.0 5,-0.6 -0.127 15.5-116.3 -51.5 144.6 14.7 10.4 56.5 24 24 A P G > 5S+ 0 0 11 0, 0.0 3,-1.2 0, 0.0 109,-0.1 0.851 114.7 52.4 -51.5 -42.0 13.9 13.6 54.5 25 25 A F G 3 5S+ 0 0 9 1,-0.2 27,-0.1 2,-0.1 488,-0.1 0.460 89.4 79.0 -79.2 2.1 10.5 12.4 53.5 26 26 A A G X 5S- 0 0 13 -3,-2.1 3,-1.9 25,-0.1 -1,-0.2 0.569 92.6-139.5 -82.7 -8.4 9.6 11.6 57.1 27 27 A R T < 5 - 0 0 111 -3,-1.2 484,-0.2 1,-0.3 -2,-0.1 0.795 62.4 -64.6 54.6 29.5 8.9 15.3 57.6 28 28 A G T 3 S- C 0 42A 2 3,-1.4 3,-2.2 -35,-0.2 -1,-0.2 -0.930 102.3 -54.8-157.1 170.3 31.4 5.5 52.7 40 40 A D T 3 S+ 0 0 88 -37,-0.3 115,-0.1 -2,-0.3 3,-0.1 -0.291 125.6 1.0 -53.6 136.6 31.8 9.2 53.5 41 41 A R T 3 S+ 0 0 6 113,-0.2 116,-2.2 1,-0.1 115,-2.1 0.467 112.5 104.1 61.9 3.2 28.5 11.0 52.7 42 42 A I E < -Cd 39 157A 0 -3,-2.2 -3,-1.4 114,-0.2 -4,-1.2 -0.960 48.6-174.3-122.8 124.1 26.8 7.7 51.6 43 43 A W E -Cd 37 158A 0 114,-3.0 116,-3.3 -2,-0.5 2,-0.5 -0.898 13.5-153.3-117.7 144.1 24.3 5.8 53.7 44 44 A I E -Cd 36 159A 0 -8,-2.8 -8,-2.6 -2,-0.4 116,-0.2 -0.946 6.3-172.6-114.4 129.9 22.6 2.5 53.4 45 45 A I E - d 0 160A 0 114,-3.0 2,-2.6 -2,-0.5 116,-0.5 -0.917 16.3-150.2-121.7 100.9 19.2 1.9 55.0 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.337 60.5 96.6 -71.9 65.4 18.3 -1.8 54.6 47 47 A E S S- 0 0 49 -2,-2.6 114,-3.0 40,-0.0 -2,-0.1 -0.980 81.8 -83.5-149.0 158.9 14.5 -1.4 54.5 48 48 A R - 0 0 28 -2,-0.3 2,-0.7 30,-0.2 115,-0.2 -0.307 44.0-117.1 -62.8 146.0 11.7 -1.1 52.0 49 49 A Y + 0 0 0 113,-1.7 -1,-0.1 112,-0.2 144,-0.0 -0.795 43.4 164.3 -85.7 117.5 11.1 2.4 50.6 50 50 A T > + 0 0 59 -2,-0.7 3,-2.3 113,-0.1 2,-0.4 0.496 24.5 126.2-115.1 -6.2 7.6 3.4 51.7 51 51 A F T 3 S+ 0 0 18 1,-0.3 3,-0.1 466,-0.1 -25,-0.1 -0.382 88.6 2.7 -62.6 112.2 7.5 7.1 51.2 52 52 A G T 3 S+ 0 0 21 -2,-0.4 466,-2.5 1,-0.3 2,-0.4 0.413 109.1 111.0 93.9 -0.1 4.5 7.9 49.0 53 53 A Y < - 0 0 30 -3,-2.3 -1,-0.3 464,-0.1 466,-0.1 -0.855 65.6-125.4-113.5 145.2 3.2 4.3 48.8 54 54 A K > - 0 0 93 -2,-0.4 3,-1.4 464,-0.2 4,-0.4 -0.636 24.3-124.9 -83.0 139.4 0.2 2.6 50.3 55 55 A P G > S+ 0 0 105 0, 0.0 3,-1.6 0, 0.0 4,-0.1 0.880 110.5 52.2 -49.5 -47.3 0.9 -0.5 52.5 56 56 A E G > S+ 0 0 109 1,-0.3 3,-1.6 2,-0.2 -2,-0.0 0.700 94.0 74.6 -67.0 -17.4 -1.4 -2.7 50.5 57 57 A D G < S+ 0 0 15 -3,-1.4 -1,-0.3 1,-0.3 4,-0.1 0.661 78.1 73.4 -71.8 -12.3 0.4 -1.6 47.3 58 58 A F G < S+ 0 0 19 -3,-1.6 16,-0.4 -4,-0.4 2,-0.3 0.613 87.4 79.1 -74.2 -10.2 3.3 -3.8 48.2 59 59 A N S < S- 0 0 82 -3,-1.6 2,-0.1 -4,-0.1 368,-0.0 -0.761 98.0-102.2 -97.0 145.9 1.1 -6.8 47.2 60 60 A K + 0 0 91 -2,-0.3 2,-0.2 13,-0.1 4,-0.1 -0.445 55.0 165.0 -64.9 133.2 0.6 -7.7 43.6 61 61 A S - 0 0 44 2,-0.5 -1,-0.0 -2,-0.1 -4,-0.0 -0.619 56.0 -80.5-134.3-165.9 -2.8 -6.5 42.5 62 62 A S S S+ 0 0 104 -2,-0.2 461,-1.9 367,-0.1 462,-0.3 0.277 107.5 76.4 -85.9 11.3 -4.8 -5.8 39.3 63 63 A G E -I 522 0B 6 459,-0.2 -2,-0.5 460,-0.1 2,-0.3 -0.676 62.7-156.2-117.7 173.0 -2.9 -2.6 39.0 64 64 A I E -I 521 0B 0 457,-2.1 457,-2.3 -2,-0.2 3,-0.1 -0.972 15.1-149.1-144.1 154.7 0.6 -1.5 38.0 65 65 A F S S+ 0 0 33 -2,-0.3 2,-0.4 1,-0.3 454,-0.1 0.849 88.1 36.8 -92.3 -41.7 2.7 1.6 38.8 66 66 A N > - 0 0 38 3,-0.2 3,-1.0 1,-0.1 365,-0.3 -0.955 65.7-150.4-118.4 130.3 4.7 1.8 35.5 67 67 A R T 3 S+ 0 0 44 -2,-0.4 382,-0.1 1,-0.2 381,-0.1 0.576 94.5 49.8 -71.5 -12.8 3.2 0.9 32.1 68 68 A D T 3 S+ 0 0 26 380,-0.1 2,-0.4 362,-0.1 -1,-0.2 0.028 95.9 81.0-117.6 29.5 6.5 -0.3 30.6 69 69 A V S < S- 0 0 30 -3,-1.0 2,-1.5 360,-0.1 362,-0.3 -0.996 71.7-132.1-140.2 136.5 7.7 -2.7 33.2 70 70 A C - 0 0 10 307,-0.4 2,-0.4 -2,-0.4 360,-0.2 -0.727 44.8-147.4 -83.0 94.6 7.0 -6.3 34.1 71 71 A E E -J 429 0C 0 358,-2.2 358,-2.0 -2,-1.5 2,-0.5 -0.533 12.9-156.9 -77.4 121.7 6.6 -5.5 37.8 72 72 A Y E -J 428 0C 17 -2,-0.4 94,-2.1 356,-0.2 95,-0.3 -0.816 8.8-163.8 -98.9 130.8 7.6 -8.0 40.4 73 73 A Y B +K 165 0D 2 354,-2.0 92,-0.1 -2,-0.5 -14,-0.1 -0.864 21.4 155.5-112.9 146.4 6.0 -7.8 43.9 74 74 A D > - 0 0 34 90,-0.6 3,-1.8 -16,-0.4 -15,-0.1 -0.430 15.7-173.9-171.0 83.6 7.2 -9.4 47.1 75 75 A P T 3 S+ 0 0 52 0, 0.0 -16,-0.1 0, 0.0 -27,-0.1 0.626 83.4 64.3 -59.1 -15.0 6.1 -7.8 50.4 76 76 A D T > S+ 0 0 90 2,-0.1 3,-2.1 3,-0.0 4,-0.1 0.642 70.4 116.3 -86.1 -15.5 8.3 -10.2 52.4 77 77 A Y T < S+ 0 0 22 -3,-1.8 -29,-0.2 1,-0.3 -3,-0.1 -0.308 90.0 5.6 -55.6 132.1 11.6 -9.0 50.9 78 78 A L T 3 S+ 0 0 6 1,-0.1 -1,-0.3 -31,-0.1 -30,-0.2 0.698 89.7 131.6 65.4 23.4 13.7 -7.5 53.8 79 79 A N < + 0 0 79 -3,-2.1 2,-0.3 -32,-0.1 -2,-0.1 0.405 61.0 51.7 -88.5 4.9 11.2 -8.5 56.5 80 80 A T S > S- 0 0 58 -4,-0.1 4,-2.2 1,-0.1 5,-0.1 -0.940 85.0-116.5-135.2 158.6 13.7 -10.0 58.9 81 81 A N H > S+ 0 0 83 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.888 117.1 54.0 -61.2 -38.6 17.0 -8.9 60.4 82 82 A D H > S+ 0 0 107 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.860 107.8 50.1 -64.3 -35.3 18.9 -11.6 58.6 83 83 A K H > S+ 0 0 76 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.913 110.0 51.3 -68.0 -40.1 17.4 -10.4 55.3 84 84 A K H X S+ 0 0 25 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.896 109.2 50.2 -62.6 -40.4 18.5 -6.9 56.2 85 85 A N H X S+ 0 0 40 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.854 107.5 53.3 -67.4 -35.1 22.0 -8.0 56.9 86 86 A I H X S+ 0 0 64 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.909 107.7 52.0 -65.8 -39.8 22.2 -9.9 53.6 87 87 A F H X S+ 0 0 1 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.954 110.4 49.0 -59.4 -49.9 21.2 -6.6 51.9 88 88 A L H X S+ 0 0 1 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.934 112.0 45.9 -56.2 -52.5 24.0 -4.8 53.7 89 89 A Q H X S+ 0 0 47 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.847 112.7 52.5 -61.9 -33.3 26.7 -7.3 52.8 90 90 A T H X S+ 0 0 2 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.926 108.8 48.4 -69.9 -42.2 25.5 -7.3 49.2 91 91 A M H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.2 0.934 110.6 52.3 -62.0 -43.6 25.7 -3.5 48.9 92 92 A I H X S+ 0 0 8 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.935 110.5 48.1 -56.2 -46.5 29.2 -3.6 50.4 93 93 A K H X S+ 0 0 19 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.895 110.8 50.6 -63.6 -40.2 30.2 -6.2 47.8 94 94 A L H X S+ 0 0 1 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.912 109.0 51.0 -64.9 -41.6 28.7 -4.1 45.0 95 95 A F H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.904 109.6 51.3 -63.4 -36.4 30.5 -1.0 46.1 96 96 A N H X S+ 0 0 35 -4,-2.1 4,-0.8 -5,-0.2 -1,-0.2 0.904 109.4 49.8 -65.7 -38.7 33.7 -3.0 46.1 97 97 A R H >< S+ 0 0 1 -4,-2.1 3,-0.7 2,-0.2 4,-0.2 0.925 109.8 52.6 -63.0 -44.2 33.0 -4.2 42.6 98 98 A I H >< S+ 0 0 0 -4,-2.6 3,-1.0 1,-0.3 6,-0.3 0.937 112.6 41.9 -57.6 -50.8 32.4 -0.7 41.5 99 99 A K H 3< S+ 0 0 60 -4,-2.4 -1,-0.3 5,-0.2 6,-0.2 0.563 88.7 93.3 -77.4 -3.8 35.7 0.7 42.9 100 100 A S T << S+ 0 0 48 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.663 90.3 45.5 -61.8 -15.1 37.5 -2.4 41.6 101 101 A K S <> S- 0 0 62 -3,-1.0 4,-2.5 -4,-0.2 3,-0.5 -0.973 89.1-118.1-130.5 147.6 38.2 -0.3 38.5 102 102 A P H > S+ 0 0 76 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.868 111.9 55.9 -45.8 -49.8 39.4 3.3 38.0 103 103 A L H > S+ 0 0 1 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.914 112.9 40.7 -53.8 -48.0 36.3 4.4 36.2 104 104 A G H > S+ 0 0 0 -3,-0.5 4,-2.4 -6,-0.3 -5,-0.2 0.880 112.3 53.3 -70.8 -40.8 34.1 3.3 39.0 105 105 A E H X S+ 0 0 50 -4,-2.5 4,-2.7 -7,-0.3 -2,-0.2 0.908 110.1 50.0 -62.0 -38.1 36.3 4.5 41.9 106 106 A K H X S+ 0 0 25 -4,-2.7 4,-2.4 -5,-0.2 -1,-0.2 0.848 107.3 53.5 -68.4 -33.5 36.2 7.9 40.2 107 107 A L H X S+ 0 0 0 -4,-1.4 4,-1.8 -5,-0.2 -1,-0.2 0.939 112.5 45.1 -65.0 -44.2 32.4 7.9 39.9 108 108 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.915 112.0 51.5 -64.3 -43.8 32.3 7.2 43.6 109 109 A E H X S+ 0 0 28 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.885 109.4 49.9 -61.5 -40.5 34.9 9.8 44.4 110 110 A M H X S+ 0 0 7 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.869 113.0 48.0 -65.3 -37.0 33.0 12.4 42.4 111 111 A I H < S+ 0 0 0 -4,-1.8 3,-0.4 2,-0.2 -2,-0.2 0.922 112.4 46.9 -70.4 -44.5 29.8 11.5 44.3 112 112 A I H < S+ 0 0 13 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.912 119.3 41.2 -62.8 -41.3 31.4 11.6 47.7 113 113 A N H < S+ 0 0 25 -4,-2.3 2,-1.3 -5,-0.2 -1,-0.2 0.532 91.2 88.0 -85.8 -7.9 33.0 15.0 47.0 114 114 A G < + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.4 3,-0.1 -0.310 64.5 177.9 -87.9 54.3 30.0 16.5 45.2 115 115 A I - 0 0 5 -2,-1.3 41,-0.1 1,-0.1 3,-0.1 -0.243 35.3-100.8 -59.0 140.3 28.5 17.8 48.4 116 116 A P - 0 0 8 0, 0.0 71,-0.2 0, 0.0 -1,-0.1 -0.308 41.3-100.4 -61.9 144.3 25.3 19.8 48.0 117 117 A Y - 0 0 0 69,-2.4 2,-1.9 121,-0.2 69,-0.1 -0.331 40.2-107.1 -60.9 148.1 25.6 23.6 48.1 118 118 A L S S+ 0 0 2 -3,-0.1 11,-2.0 70,-0.0 2,-0.3 -0.566 91.8 6.1 -82.1 80.8 24.6 24.9 51.6 119 119 A G S S- 0 0 0 -2,-1.9 2,-0.2 9,-0.2 -2,-0.1 -0.850 70.3-127.0 140.2-176.4 21.3 26.4 50.5 120 120 A D > - 0 0 7 -2,-0.3 3,-1.8 66,-0.1 68,-0.0 -0.760 51.4 -56.9-149.2-164.1 19.0 26.7 47.5 121 121 A R T 3 S+ 0 0 123 1,-0.3 4,-0.1 -2,-0.2 59,-0.0 0.780 126.5 58.3 -57.4 -30.5 17.1 29.3 45.4 122 122 A R T 3 S+ 0 0 84 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.542 87.9 99.9 -77.8 -6.3 15.3 30.8 48.4 123 123 A V S < S- 0 0 10 -3,-1.8 6,-0.0 1,-0.1 -4,-0.0 -0.634 82.4-107.9 -89.0 135.4 18.6 31.6 50.1 124 124 A P > - 0 0 61 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.247 30.0-119.1 -55.4 145.2 20.1 35.1 50.1 125 125 A L T 3 S+ 0 0 63 1,-0.3 179,-0.2 180,-0.1 -2,-0.1 0.777 111.1 55.2 -57.9 -28.8 23.2 35.3 47.9 126 126 A E T 3 S+ 0 0 96 179,-0.2 180,-3.1 180,-0.1 181,-1.7 0.382 102.2 70.2 -89.0 5.6 25.3 36.3 50.8 127 127 A E E < -l 307 0E 51 -3,-1.8 2,-0.4 178,-0.2 181,-0.2 -0.882 60.4-146.8-129.8 158.4 24.4 33.3 53.0 128 128 A F E -l 308 0E 0 179,-2.1 181,-0.7 -2,-0.3 182,-0.6 -0.911 21.9-169.6-109.5 139.3 24.9 29.6 53.5 129 129 A N + 0 0 36 -11,-2.0 3,-0.1 -2,-0.4 -6,-0.1 -0.939 16.9 175.7-137.1 112.9 21.8 28.0 55.1 130 130 A T + 0 0 2 -2,-0.4 2,-1.8 1,-0.2 6,-0.3 0.565 60.5 95.0 -90.7 -10.3 22.1 24.4 56.2 131 131 A N + 0 0 40 4,-0.1 2,-0.3 -13,-0.1 -1,-0.2 -0.313 62.1 99.3 -81.8 55.9 18.6 24.3 57.7 132 132 A I S >> S- 0 0 5 -2,-1.8 3,-2.4 -3,-0.1 4,-2.0 -0.998 80.4-116.1-141.0 143.3 16.8 22.9 54.7 133 133 A A T 34 S+ 0 0 1 379,-0.5 380,-0.1 377,-0.5 378,-0.1 0.598 111.3 57.6 -52.2 -17.5 15.7 19.3 54.0 134 134 A S T 34 S+ 0 0 2 54,-0.1 55,-2.4 1,-0.1 -1,-0.3 0.407 116.4 31.5 -96.0 2.9 18.0 18.9 51.0 135 135 A V T <4 S+ 0 0 3 -3,-2.4 20,-0.7 1,-0.3 2,-0.4 0.675 116.7 42.7-124.6 -41.0 21.2 19.7 52.9 136 136 A T E < - E 0 154A 1 -4,-2.0 2,-0.3 -6,-0.3 -1,-0.3 -0.914 54.2-178.0-119.0 140.1 20.8 18.4 56.5 137 137 A V E - E 0 153A 2 16,-2.2 16,-1.9 -2,-0.4 2,-0.2 -0.981 25.3-121.3-131.5 144.1 19.3 15.2 57.8 138 138 A N E -BE 22 152A 1 -116,-0.7 -116,-2.7 -2,-0.3 2,-0.4 -0.564 15.6-162.3 -94.9 152.9 18.9 14.3 61.5 139 139 A K E -BE 21 151A 5 12,-2.5 12,-2.5 -118,-0.2 2,-0.6 -0.980 23.7-123.7-127.6 140.0 20.1 11.4 63.6 140 140 A L E + E 0 150A 5 -120,-3.1 -120,-0.3 -2,-0.4 10,-0.3 -0.752 31.4 169.2 -87.7 119.9 18.7 10.4 67.0 141 141 A I + 0 0 33 8,-2.1 9,-0.2 -2,-0.6 -1,-0.2 0.819 48.3 95.7 -94.7 -41.1 21.4 10.4 69.7 142 142 A S S S- 0 0 10 7,-1.8 3,-0.1 1,-0.1 5,-0.0 0.212 88.2 -79.7 -44.6 168.8 19.1 10.1 72.7 143 143 A N > - 0 0 103 1,-0.1 3,-1.1 2,-0.1 2,-0.4 -0.277 61.8 -79.4 -70.7 159.2 18.3 6.8 74.4 144 144 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.469 115.3 47.0 -64.6 119.1 15.6 4.5 72.8 145 145 A G T 3 S+ 0 0 69 -2,-0.4 2,-0.3 1,-0.1 -2,-0.1 0.373 105.2 47.1 131.5 -2.5 12.2 5.8 73.8 146 146 A E X - 0 0 78 -3,-1.1 3,-0.5 3,-0.1 -1,-0.1 -0.912 60.8-139.9-168.0 139.2 12.4 9.5 73.1 147 147 A V T 3 + 0 0 70 -2,-0.3 -6,-0.1 1,-0.2 -5,-0.1 0.176 64.0 128.5 -84.1 17.4 13.5 12.0 70.4 148 148 A E T 3 + 0 0 111 -5,-0.2 2,-0.5 1,-0.1 -1,-0.2 0.822 69.5 37.9 -41.8 -43.8 14.8 14.1 73.2 149 149 A R < + 0 0 141 -3,-0.5 -8,-2.1 -6,-0.2 -7,-1.8 -0.950 66.6 160.2-124.5 126.7 18.2 14.4 71.5 150 150 A K E -E 140 0A 74 -2,-0.5 2,-0.3 -10,-0.3 -10,-0.2 -0.930 18.0-157.4-136.3 159.8 19.1 14.7 67.9 151 151 A K E -E 139 0A 101 -12,-2.5 -12,-2.5 -2,-0.3 2,-0.2 -0.987 18.2-126.7-136.5 144.3 22.1 15.8 65.8 152 152 A G E -EF 138 505A 0 353,-1.4 353,-2.5 -2,-0.3 2,-0.3 -0.609 24.5-176.3 -93.7 153.0 22.3 17.1 62.2 153 153 A I E -EF 137 504A 0 -16,-1.9 -16,-2.2 351,-0.3 2,-0.3 -0.994 25.1-123.8-144.7 150.8 24.6 15.7 59.5 154 154 A F E +E 136 0A 8 349,-2.0 2,-0.3 -2,-0.3 -113,-0.2 -0.664 36.8 176.1 -88.0 149.7 25.4 16.6 55.9 155 155 A A - 0 0 1 -20,-0.7 -113,-0.1 -2,-0.3 3,-0.1 -0.986 30.0-164.2-153.6 154.7 24.9 13.7 53.5 156 156 A N S S+ 0 0 0 -115,-2.1 34,-2.5 -2,-0.3 2,-0.4 0.756 76.4 16.4-108.1 -40.7 25.1 13.2 49.7 157 157 A L E -dg 42 190A 0 -116,-2.2 -114,-3.0 32,-0.2 2,-0.5 -0.991 49.0-169.6-145.3 135.7 23.2 9.9 49.2 158 158 A I E -dg 43 191A 0 32,-2.5 34,-1.8 -2,-0.4 2,-0.6 -0.969 14.8-160.0-123.4 114.4 20.8 7.6 51.1 159 159 A I E -dg 44 192A 0 -116,-3.3 -114,-3.0 -2,-0.5 34,-0.2 -0.851 12.1-177.6-100.7 116.6 20.2 4.2 49.5 160 160 A F E -dg 45 193A 0 32,-3.6 34,-1.8 -2,-0.6 -112,-0.2 -0.455 31.4-100.2 -99.4 175.8 17.0 2.4 50.6 161 161 A G - 0 0 0 -114,-3.0 -112,-0.2 -116,-0.5 34,-0.2 -0.202 64.0 -58.4 -81.2-175.1 15.7 -1.1 49.7 162 162 A P - 0 0 2 0, 0.0 -113,-1.7 0, 0.0 -1,-0.2 -0.144 42.2-132.9 -70.2 160.4 13.0 -1.4 47.0 163 163 A G - 0 0 1 2,-0.6 -113,-0.1 5,-0.3 5,-0.1 0.052 64.8 -53.4 -85.8-154.9 9.5 0.1 47.0 164 164 A P S S+ 0 0 2 0, 0.0 2,-0.7 0, 0.0 -90,-0.6 0.864 132.4 57.8 -53.6 -40.0 6.5 -2.0 46.0 165 165 A V B > S-K 73 0D 3 1,-0.2 3,-1.2 3,-0.1 -2,-0.6 -0.845 72.2-160.7 -98.2 115.4 8.1 -3.2 42.8 166 166 A L T 3 S+ 0 0 0 -94,-2.1 -1,-0.2 -2,-0.7 29,-0.1 0.879 88.3 48.6 -62.2 -42.6 11.5 -4.9 43.5 167 167 A N T 3 S+ 0 0 25 -95,-0.3 2,-0.9 1,-0.2 -1,-0.2 0.296 88.0 93.4 -83.4 10.5 12.9 -4.5 39.9 168 168 A E < - 0 0 38 -3,-1.2 -5,-0.3 -96,-0.2 -1,-0.2 -0.648 57.9-176.2-105.6 77.4 12.0 -0.8 39.7 169 169 A N + 0 0 35 -2,-0.9 2,-0.3 26,-0.1 25,-0.2 -0.468 9.0 176.2 -71.2 140.3 15.2 1.0 40.9 170 170 A E E -H 193 0A 75 23,-1.8 23,-2.3 -2,-0.1 2,-0.5 -0.998 29.6-143.2-151.7 146.6 14.9 4.7 41.1 171 171 A T E -H 192 0A 12 -2,-0.3 2,-0.4 21,-0.2 21,-0.3 -0.941 25.7-163.8-109.0 128.2 16.9 7.8 42.1 172 172 A I E -H 191 0A 8 19,-2.9 19,-2.5 -2,-0.5 2,-0.2 -0.926 4.7-156.6-118.6 139.0 14.8 10.5 43.8 173 173 A D - 0 0 15 -2,-0.4 2,-0.6 17,-0.2 17,-0.1 -0.690 25.4-104.4-110.0 165.4 15.7 14.2 44.4 174 174 A I - 0 0 5 15,-0.5 7,-0.7 -2,-0.2 8,-0.4 -0.792 29.9-169.5 -98.4 122.7 14.3 16.6 47.0 175 175 A G E -MN 180 514F 1 -2,-0.6 339,-2.7 339,-0.5 2,-0.4 -0.842 2.9-175.2-107.5 144.9 11.9 19.3 46.0 176 176 A I E > S-M 179 0F 6 3,-2.7 3,-1.2 -2,-0.4 337,-0.1 -0.976 72.6 -6.4-142.0 123.8 10.8 22.1 48.3 177 177 A Q T 3 S- 0 0 106 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.947 131.4 -53.8 54.9 49.8 8.2 24.7 47.4 178 178 A N T 3 S+ 0 0 131 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.538 118.7 102.5 65.3 10.1 7.9 23.3 43.9 179 179 A H E < -M 176 0F 74 -3,-1.2 -3,-2.7 5,-0.0 2,-0.5 -0.906 59.0-143.0-127.0 155.7 11.6 23.6 43.2 180 180 A F E > -M 175 0F 52 -2,-0.3 3,-1.8 -5,-0.2 4,-0.3 -0.953 5.3-162.3-122.1 117.0 14.6 21.3 43.1 181 181 A A G > >S+ 0 0 5 -7,-0.7 6,-1.9 -2,-0.5 3,-1.6 0.868 95.5 61.0 -59.0 -38.3 18.1 22.2 44.2 182 182 A S G 3 5S+ 0 0 0 -8,-0.4 60,-2.0 1,-0.3 -1,-0.3 0.536 106.2 47.8 -68.5 -4.9 19.5 19.3 42.3 183 183 A R G < 5S+ 0 0 61 -3,-1.8 -1,-0.3 58,-0.2 -2,-0.2 0.343 108.2 54.1-115.0 3.1 18.1 20.9 39.1 184 184 A E T < 5S- 0 0 32 -3,-1.6 -2,-0.1 -4,-0.3 57,-0.1 0.087 118.4 -88.8-128.6 26.9 19.4 24.4 39.7 185 185 A G T 5S+ 0 0 0 55,-1.8 -3,-0.1 -4,-0.1 56,-0.1 0.100 108.6 86.2 93.2 -23.9 23.1 24.1 40.3 186 186 A F S S- 0 0 9 1,-0.3 3,-0.6 -2,-0.2 6,-0.1 -0.427 90.5 -49.4 -70.5 77.9 20.7 -15.6 22.8 210 210 A G T 3 S- 0 0 44 -2,-2.2 -1,-0.3 1,-0.2 5,-0.0 0.730 92.2 -84.6 63.3 23.2 23.1 -18.5 22.4 211 211 A A T 3 S+ 0 0 47 1,-0.1 -1,-0.2 2,-0.0 2,-0.2 0.924 98.5 122.4 44.5 58.8 21.2 -19.5 19.3 212 212 A S < + 0 0 21 -3,-0.6 -1,-0.1 1,-0.1 543,-0.1 -0.681 27.9 166.3-153.7 93.0 18.6 -21.4 21.2 213 213 A I S S+ 0 0 26 -2,-0.2 4,-0.1 1,-0.2 -1,-0.1 0.827 88.2 50.3 -74.4 -35.6 14.9 -20.6 20.9 214 214 A F S S+ 0 0 79 540,-0.1 -1,-0.2 2,-0.1 2,-0.1 0.795 110.9 62.3 -72.4 -27.6 13.8 -23.8 22.6 215 215 A N S S- 0 0 63 1,-0.2 2,-0.2 -6,-0.1 199,-0.1 -0.284 111.0 -74.1 -87.5 176.7 16.4 -23.0 25.4 216 216 A R - 0 0 102 197,-0.2 2,-0.3 198,-0.1 198,-0.2 -0.510 56.7-159.3 -72.2 141.7 16.2 -20.0 27.7 217 217 A R + 0 0 67 -2,-0.2 2,-0.1 196,-0.1 -7,-0.1 -0.881 39.0 40.5-126.7 159.2 17.2 -16.8 25.8 218 218 A G S S- 0 0 0 -2,-0.3 195,-2.3 -14,-0.1 196,-0.5 -0.385 72.4 -91.7 100.7 177.5 18.4 -13.3 26.8 219 219 A Y E -QR 202 412H 23 -17,-3.4 -17,-2.5 193,-0.2 2,-0.3 -0.959 25.4-132.3-131.9 149.4 20.9 -12.1 29.3 220 220 A F E -Q 201 0H 0 191,-2.1 -19,-0.2 -2,-0.3 147,-0.2 -0.728 32.1-104.3-101.3 153.5 20.4 -11.0 32.9 221 221 A S - 0 0 9 -21,-2.2 -22,-0.1 -2,-0.3 147,-0.1 -0.329 20.1-119.1 -77.2 156.1 21.9 -7.8 34.3 222 222 A D >> - 0 0 0 145,-0.3 3,-1.7 1,-0.1 4,-1.7 -0.850 21.6-143.3 -92.1 115.8 24.9 -7.3 36.5 223 223 A P H 3> S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.728 98.4 63.6 -53.5 -23.5 23.5 -5.6 39.6 224 224 A A H 3> S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.838 105.4 44.9 -70.1 -32.5 26.8 -3.6 39.9 225 225 A L H <> S+ 0 0 4 -3,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.853 110.3 53.9 -77.8 -35.5 26.0 -1.9 36.6 226 226 A I H X S+ 0 0 18 -4,-1.7 4,-1.8 1,-0.2 -2,-0.2 0.935 111.2 47.6 -62.1 -43.1 22.3 -1.4 37.6 227 227 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.896 109.4 51.6 -64.2 -42.3 23.7 0.4 40.7 228 228 A M H X S+ 0 0 1 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.817 104.4 58.2 -67.2 -28.5 26.1 2.5 38.7 229 229 A H H X S+ 0 0 32 -4,-1.9 4,-1.2 1,-0.2 3,-0.3 0.955 110.7 42.5 -63.3 -49.0 23.3 3.6 36.4 230 230 A E H X S+ 0 0 16 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.860 109.9 57.9 -64.6 -36.2 21.5 5.0 39.4 231 231 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.813 100.6 57.0 -64.9 -30.2 24.7 6.4 40.8 232 232 A I H X S+ 0 0 0 -4,-1.6 4,-2.3 -3,-0.3 -1,-0.2 0.896 106.9 48.6 -66.9 -38.0 25.1 8.4 37.6 233 233 A H H X S+ 0 0 20 -4,-1.2 4,-2.1 2,-0.2 -2,-0.2 0.877 111.0 50.9 -66.0 -38.0 21.6 9.9 38.3 234 234 A V H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.944 108.1 52.7 -62.7 -48.3 22.9 10.7 41.8 235 235 A L H X S+ 0 0 0 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.925 109.3 48.1 -52.0 -51.7 26.0 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0 0 8 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.956 118.4 31.3 -54.9 -54.3 33.4 21.0 43.0 327 327 A Y T <5S- 0 0 3 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.443 106.6-125.4 -86.5 0.9 32.3 23.3 40.2 328 328 A K T 5 + 0 0 48 -4,-0.4 12,-0.4 -3,-0.4 -3,-0.2 0.846 48.7 166.2 57.8 36.7 35.9 23.8 38.8 329 329 A F < - 0 0 10 -5,-1.8 2,-0.3 -6,-0.3 10,-0.2 -0.342 31.3-126.1 -73.9 162.9 35.7 27.6 39.1 330 330 A V E -V 338 0L 52 8,-2.5 8,-1.9 -2,-0.0 2,-0.4 -0.807 17.5-149.7-110.7 157.8 39.0 29.5 38.8 331 331 A E E -V 337 0L 83 -2,-0.3 6,-0.2 6,-0.2 8,-0.0 -0.987 5.3-140.6-134.2 127.9 40.3 32.0 41.3 332 332 A D > - 0 0 61 4,-2.0 3,-0.9 -2,-0.4 6,-0.0 -0.155 42.8 -89.3 -74.9 176.3 42.5 35.1 40.7 333 333 A S T 3 S+ 0 0 134 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.603 127.8 52.6 -62.8 -11.1 45.3 36.2 43.1 334 334 A E T 3 S- 0 0 171 2,-0.1 -1,-0.2 0, 0.0 -3,-0.0 0.706 120.7-102.1 -96.1 -26.8 42.7 38.2 45.0 335 335 A G < + 0 0 23 -3,-0.9 2,-0.5 1,-0.3 -2,-0.1 0.502 69.7 147.0 114.2 10.6 40.2 35.5 45.6 336 336 A K - 0 0 112 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