==== 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 1G9A . 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) . 54204.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 848 65.9 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 . 233 18.1 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 . 117 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 9.4 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 . 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 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 . 13 14 7 6 7 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 0 141 0, 0.0 2,-0.5 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0 157.1 -3.1 -7.6 47.3 2 2 A V - 0 0 11 97,-0.1 2,-0.5 37,-0.0 107,-0.0 -0.920 360.0-154.0-109.3 126.6 0.4 -6.5 48.3 3 3 A T - 0 0 104 -2,-0.5 2,-0.6 37,-0.0 37,-0.3 -0.866 1.5-156.3-102.3 124.0 0.9 -4.6 51.6 4 4 A I - 0 0 11 -2,-0.5 35,-0.2 35,-0.1 34,-0.1 -0.880 20.6-136.2 -98.4 116.7 3.9 -2.3 51.9 5 5 A N - 0 0 44 33,-2.8 2,-0.3 -2,-0.6 31,-0.0 -0.307 11.7-138.6 -71.7 157.8 4.8 -1.8 55.5 6 6 A N + 0 0 128 2,-0.0 2,-0.3 -2,-0.0 -1,-0.0 -0.905 34.5 137.5-117.8 146.2 5.8 1.6 56.9 7 7 A F - 0 0 13 -2,-0.3 2,-0.3 78,-0.1 85,-0.1 -0.960 41.0-120.1-176.7 162.4 8.5 2.4 59.4 8 8 A N > - 0 0 84 -2,-0.3 3,-1.9 1,-0.1 77,-0.0 -0.835 32.0-115.7-112.7 153.2 11.3 4.8 60.3 9 9 A Y T 3 S+ 0 0 19 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.858 114.5 52.2 -56.6 -37.5 15.0 3.8 60.7 10 10 A N T 3 S+ 0 0 114 71,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.341 79.9 124.3 -83.8 7.9 15.0 4.6 64.4 11 11 A D S < S- 0 0 48 -3,-1.9 3,-0.1 1,-0.1 2,-0.0 -0.370 72.0 -92.7 -66.3 149.0 11.9 2.5 65.2 12 12 A P - 0 0 104 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.293 36.2-107.7 -64.6 143.8 12.6 -0.1 67.9 13 13 A I + 0 0 73 1,-0.1 6,-0.2 -3,-0.1 21,-0.0 -0.521 37.9 174.7 -68.7 134.9 13.6 -3.6 67.1 14 14 A D - 0 0 76 4,-2.2 5,-0.2 -2,-0.2 -1,-0.1 0.374 42.9-122.7-123.5 0.1 10.6 -5.9 67.7 15 15 A N S S+ 0 0 53 3,-1.9 4,-0.2 1,-0.1 -2,-0.1 0.554 98.7 68.0 67.7 8.9 12.1 -9.2 66.4 16 16 A N S S- 0 0 78 2,-0.5 3,-0.1 3,-0.0 -1,-0.1 0.655 118.9 -3.2-117.9 -77.1 9.1 -9.4 64.0 17 17 A N S S+ 0 0 51 1,-0.2 20,-2.9 19,-0.1 2,-0.5 0.605 136.5 46.3 -97.7 -14.8 9.1 -6.8 61.3 18 18 A I E S+A 36 0A 10 18,-0.2 -4,-2.2 -6,-0.1 -3,-1.9 -0.971 80.8 153.4-129.4 113.7 12.2 -4.9 62.5 19 19 A I E -A 35 0A 0 16,-2.3 16,-2.6 -2,-0.5 2,-0.6 -0.704 51.4-109.9-132.4-179.3 15.1 -7.2 63.4 20 20 A M E -A 34 0A 22 120,-0.3 120,-3.0 14,-0.2 14,-0.2 -0.964 47.2-162.4-116.1 104.1 18.8 -7.6 63.7 21 21 A M E -AB 33 139A 0 12,-2.8 12,-2.6 -2,-0.6 118,-0.2 -0.574 22.2-141.8 -94.0 155.4 19.7 -10.0 60.8 22 22 A E E - B 0 138A 7 116,-2.5 116,-0.7 10,-0.2 10,-0.1 -0.896 33.3-133.8-115.3 93.9 22.8 -12.1 60.2 23 23 A P > - 0 0 1 0, 0.0 3,-2.2 0, 0.0 5,-0.5 -0.110 14.8-115.4 -51.0 143.3 23.3 -11.8 56.4 24 24 A P G > S+ 0 0 12 0, 0.0 3,-1.0 0, 0.0 109,-0.1 0.816 115.0 50.3 -48.6 -42.6 24.0 -15.0 54.4 25 25 A F G 3 S+ 0 0 9 1,-0.2 27,-0.1 2,-0.1 488,-0.1 0.481 89.8 80.7 -81.2 -0.3 27.6 -13.9 53.4 26 26 A A G X S- 0 0 15 -3,-2.2 3,-1.5 25,-0.1 -1,-0.2 0.680 91.7-139.9 -76.4 -16.9 28.5 -13.0 57.0 27 27 A R T < - 0 0 114 -3,-1.0 484,-0.2 -4,-0.4 3,-0.1 0.821 59.8 -63.5 62.2 34.0 29.1 -16.8 57.6 28 28 A G T 3 S+ 0 0 17 -5,-0.5 -1,-0.3 1,-0.3 2,-0.2 0.498 121.0 90.4 71.6 1.4 27.5 -16.8 61.0 29 29 A T < + 0 0 93 -3,-1.5 -1,-0.3 2,-0.1 0, 0.0 -0.591 60.7 37.8-119.4-178.2 30.2 -14.4 62.2 30 30 A G S S- 0 0 63 -2,-0.2 2,-0.1 -3,-0.1 -4,-0.0 -0.149 95.8 -36.0 70.4-170.1 30.7 -10.6 62.5 31 31 A R - 0 0 127 1,-0.1 2,-0.2 -9,-0.0 -2,-0.1 -0.312 55.8-114.9 -87.1 168.5 27.9 -8.2 63.4 32 32 A Y - 0 0 10 -10,-0.1 2,-0.4 -2,-0.1 -10,-0.2 -0.548 22.9-131.5 -96.4 164.2 24.2 -8.1 62.6 33 33 A Y E -A 21 0A 35 -12,-2.6 -12,-2.8 -2,-0.2 2,-0.4 -0.960 21.0-114.3-121.6 136.1 22.4 -5.5 60.4 34 34 A K E -A 20 0A 32 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.543 44.4-172.2 -68.0 120.4 19.2 -3.7 61.3 35 35 A A E -A 19 0A 0 -16,-2.6 -16,-2.3 -2,-0.4 2,-0.4 -0.921 15.4-154.2-121.9 146.0 16.7 -5.0 58.8 36 36 A F E -AC 18 44A 0 8,-2.4 8,-2.7 -2,-0.4 2,-1.0 -0.968 18.2-131.1-122.3 127.5 13.1 -4.0 58.0 37 37 A K E + C 0 43A 13 -20,-2.9 6,-0.2 -2,-0.4 -32,-0.2 -0.631 24.7 178.8 -77.4 102.3 10.4 -6.2 56.4 38 38 A I E S- 0 0 0 4,-1.4 -33,-2.8 -2,-1.0 2,-0.3 0.826 72.7 -14.3 -73.8 -30.7 9.0 -4.0 53.6 39 39 A T E > S- C 0 42A 2 3,-1.3 3,-2.5 -35,-0.2 -1,-0.2 -0.936 103.1 -53.6-158.6 167.7 6.6 -6.8 52.6 40 40 A D T 3 S+ 0 0 88 -37,-0.3 115,-0.1 -2,-0.3 3,-0.0 -0.229 125.4 0.6 -50.7 136.6 6.3 -10.6 53.4 41 41 A R T 3 S+ 0 0 7 113,-0.2 116,-2.1 1,-0.1 115,-1.9 0.535 111.9 105.5 59.2 9.8 9.5 -12.4 52.7 42 42 A I E < -Cd 39 157A 0 -3,-2.5 -4,-1.4 114,-0.2 -3,-1.3 -0.963 49.0-170.4-127.3 122.9 11.2 -9.1 51.5 43 43 A W E -Cd 37 158A 0 114,-3.2 116,-3.4 -2,-0.5 2,-0.5 -0.869 12.6-155.8-115.2 142.6 13.8 -7.3 53.6 44 44 A I E -Cd 36 159A 1 -8,-2.7 -8,-2.4 -2,-0.4 116,-0.2 -0.953 7.7-176.1-113.8 126.0 15.5 -3.9 53.3 45 45 A I E - d 0 160A 0 114,-3.1 2,-2.4 -2,-0.5 116,-0.6 -0.922 16.3-152.6-120.4 100.8 18.9 -3.3 55.0 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.348 58.9 98.3 -74.9 64.6 19.8 0.4 54.5 47 47 A E S S- 0 0 51 -2,-2.4 114,-2.9 114,-0.1 -2,-0.1 -0.967 82.3 -82.6-145.5 157.5 23.6 -0.1 54.6 48 48 A R - 0 0 28 -2,-0.3 2,-0.7 30,-0.2 115,-0.2 -0.303 43.4-117.5 -61.9 143.9 26.4 -0.4 52.0 49 49 A Y + 0 0 0 113,-1.9 -1,-0.1 112,-0.2 144,-0.0 -0.784 44.0 164.1 -84.2 114.7 26.9 -3.8 50.6 50 50 A T > + 0 0 57 -2,-0.7 3,-2.3 113,-0.1 2,-0.2 0.496 23.1 127.9-113.0 -7.1 30.4 -4.8 51.7 51 51 A F T 3 S+ 0 0 19 1,-0.3 3,-0.1 466,-0.1 -25,-0.1 -0.324 87.3 0.9 -59.4 117.3 30.5 -8.5 51.1 52 52 A G T 3 S+ 0 0 24 1,-0.2 466,-2.7 -2,-0.2 2,-0.4 0.442 109.7 110.5 86.5 0.2 33.6 -9.4 49.1 53 53 A Y < - 0 0 28 -3,-2.3 -1,-0.2 464,-0.2 466,-0.1 -0.870 67.2-123.4-113.3 144.9 34.8 -5.8 48.8 54 54 A K > - 0 0 93 -2,-0.4 3,-1.5 464,-0.3 4,-0.3 -0.630 24.0-126.3 -81.3 137.0 37.8 -4.1 50.3 55 55 A P G > S+ 0 0 105 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.832 109.9 53.0 -50.5 -39.7 37.0 -1.0 52.4 56 56 A E G > S+ 0 0 107 1,-0.3 3,-1.8 2,-0.1 -2,-0.0 0.719 92.7 73.9 -72.7 -19.5 39.4 1.3 50.5 57 57 A D G < S+ 0 0 14 -3,-1.5 -1,-0.3 1,-0.3 4,-0.1 0.599 78.4 75.6 -70.3 -7.4 37.7 0.2 47.2 58 58 A F G < S+ 0 0 17 -3,-1.3 16,-0.4 -4,-0.3 2,-0.3 0.536 85.7 79.2 -78.9 -5.9 34.7 2.4 48.2 59 59 A N S < S- 0 0 81 -3,-1.8 2,-0.1 15,-0.1 15,-0.0 -0.788 98.3-100.4-101.5 146.8 36.9 5.3 47.2 60 60 A K + 0 0 82 -2,-0.3 2,-0.2 13,-0.1 -2,-0.1 -0.444 56.1 166.1 -63.6 132.9 37.4 6.3 43.6 61 61 A S - 0 0 42 2,-0.5 -1,-0.1 -2,-0.1 12,-0.0 -0.609 54.7 -83.8-133.9-165.5 40.8 5.0 42.4 62 62 A S S S+ 0 0 109 -2,-0.2 461,-2.0 367,-0.1 462,-0.3 0.306 107.4 72.5 -87.7 7.5 42.8 4.4 39.3 63 63 A G E -I 522 0B 5 459,-0.2 -2,-0.5 460,-0.1 2,-0.3 -0.649 64.6-154.7-116.5 175.1 40.9 1.1 38.9 64 64 A I E -I 521 0B 0 457,-2.0 457,-2.0 -2,-0.2 3,-0.1 -0.987 16.4-147.3-147.5 153.9 37.4 -0.0 38.0 65 65 A F S S+ 0 0 32 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.900 89.0 36.0 -87.6 -48.0 35.2 -3.0 38.7 66 66 A N > - 0 0 41 3,-0.1 3,-1.0 1,-0.1 365,-0.3 -0.921 64.7-151.4-113.3 130.1 33.3 -3.1 35.4 67 67 A R T 3 S+ 0 0 42 -2,-0.5 381,-0.2 1,-0.2 192,-0.1 0.587 94.6 52.0 -72.1 -10.4 34.8 -2.3 32.1 68 68 A D T 3 S+ 0 0 29 380,-0.1 2,-0.3 362,-0.1 -1,-0.2 -0.021 95.7 76.4-118.7 32.5 31.5 -1.2 30.6 69 69 A V S < S- 0 0 33 -3,-1.0 2,-1.4 360,-0.1 362,-0.4 -0.997 72.8-129.2-143.7 144.1 30.3 1.3 33.2 70 70 A C - 0 0 6 307,-0.4 2,-0.4 -2,-0.3 360,-0.2 -0.791 45.1-148.5 -89.7 92.5 31.0 4.9 34.1 71 71 A E E -J 429 0C 0 358,-1.9 358,-2.0 -2,-1.4 2,-0.5 -0.506 11.2-156.1 -74.6 123.7 31.4 4.0 37.8 72 72 A Y E -J 428 0C 18 -2,-0.4 94,-2.1 356,-0.2 95,-0.4 -0.855 9.1-161.6-100.9 130.0 30.5 6.6 40.4 73 73 A Y B +K 165 0D 2 354,-2.2 92,-0.1 -2,-0.5 -14,-0.1 -0.856 22.3 155.5-111.7 146.5 32.1 6.4 43.9 74 74 A D > - 0 0 31 90,-0.5 3,-1.6 -16,-0.4 -15,-0.1 -0.476 16.5-173.3-169.8 86.1 30.9 8.0 47.1 75 75 A P T 3 S+ 0 0 54 0, 0.0 -27,-0.1 0, 0.0 -16,-0.1 0.666 84.8 63.3 -60.5 -15.9 32.0 6.3 50.4 76 76 A D T > S+ 0 0 90 2,-0.1 3,-2.2 3,-0.0 4,-0.2 0.687 70.3 116.9 -84.5 -18.2 29.7 8.7 52.4 77 77 A Y T < S+ 0 0 24 -3,-1.6 -29,-0.2 1,-0.3 -3,-0.1 -0.284 91.1 4.1 -52.8 127.7 26.5 7.5 50.8 78 78 A L T 3 S+ 0 0 8 -31,-0.1 -1,-0.3 1,-0.1 -30,-0.2 0.693 89.6 131.6 68.3 23.6 24.4 6.0 53.7 79 79 A N < + 0 0 79 -3,-2.2 2,-0.3 -32,-0.1 -2,-0.1 0.449 60.4 54.9 -87.5 1.3 26.9 7.0 56.5 80 80 A T S > S- 0 0 59 -4,-0.2 4,-1.8 1,-0.1 5,-0.1 -0.892 84.0-118.2-129.1 161.5 24.3 8.6 58.8 81 81 A N H > S+ 0 0 83 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.882 116.4 53.0 -64.7 -37.9 21.1 7.4 60.4 82 82 A D H > S+ 0 0 106 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.869 107.8 51.1 -65.8 -35.8 19.1 10.1 58.6 83 83 A K H > S+ 0 0 79 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.885 109.4 52.0 -67.2 -36.5 20.6 9.0 55.3 84 84 A K H X S+ 0 0 26 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.952 108.9 48.8 -64.2 -47.8 19.5 5.4 56.2 85 85 A N H X S+ 0 0 35 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.893 108.6 53.6 -58.7 -41.6 16.0 6.5 56.9 86 86 A I H X S+ 0 0 67 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.880 107.6 52.0 -61.4 -36.3 15.8 8.4 53.6 87 87 A F H X S+ 0 0 2 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.956 111.0 47.9 -63.5 -48.5 16.9 5.2 51.9 88 88 A L H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.936 112.4 46.2 -57.7 -53.2 14.0 3.3 53.7 89 89 A Q H X S+ 0 0 47 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.845 112.8 52.4 -60.5 -34.3 11.3 5.9 52.9 90 90 A T H X S+ 0 0 2 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.926 109.3 47.5 -69.4 -43.2 12.6 6.0 49.3 91 91 A M H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.918 110.0 54.3 -62.4 -41.7 12.4 2.2 48.9 92 92 A I H X S+ 0 0 8 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.896 109.9 47.7 -57.2 -40.6 8.9 2.3 50.5 93 93 A K H X S+ 0 0 19 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.887 110.6 49.8 -70.1 -40.4 7.9 4.8 47.8 94 94 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.898 110.3 51.1 -65.5 -39.8 9.4 2.7 44.9 95 95 A F H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.900 109.7 50.1 -65.1 -37.9 7.6 -0.4 46.1 96 96 A N H X S+ 0 0 34 -4,-1.9 4,-0.5 -5,-0.2 -2,-0.2 0.909 110.8 49.5 -66.3 -38.6 4.3 1.6 46.2 97 97 A R H >< S+ 0 0 1 -4,-2.2 3,-1.0 1,-0.2 4,-0.3 0.917 108.4 54.2 -63.7 -42.7 4.9 2.8 42.7 98 98 A I H >< S+ 0 0 0 -4,-2.6 3,-0.9 1,-0.3 6,-0.3 0.931 111.6 43.2 -58.2 -46.3 5.7 -0.7 41.6 99 99 A K H 3< S+ 0 0 57 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.500 88.2 92.3 -81.1 0.8 2.4 -2.0 42.9 100 100 A S T << S+ 0 0 50 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.2 0.680 89.2 47.6 -66.8 -16.3 0.4 1.0 41.5 101 101 A K S X> S- 0 0 60 -3,-0.9 4,-2.4 -4,-0.3 3,-0.5 -0.965 89.4-119.6-126.6 144.1 -0.2 -1.1 38.4 102 102 A P H 3> S+ 0 0 74 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.873 111.0 56.7 -45.1 -47.6 -1.5 -4.7 38.1 103 103 A L H 3> S+ 0 0 1 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.909 111.9 39.8 -54.9 -48.4 1.6 -5.8 36.2 104 104 A G H <> S+ 0 0 0 -3,-0.5 4,-2.4 -6,-0.3 -5,-0.2 0.863 112.6 55.3 -71.8 -35.7 4.0 -4.6 39.0 105 105 A E H X S+ 0 0 52 -4,-2.4 4,-2.6 -7,-0.3 -1,-0.2 0.894 108.7 49.9 -63.3 -37.1 1.8 -5.8 41.8 106 106 A K H X S+ 0 0 23 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.807 106.4 54.2 -71.5 -30.2 1.8 -9.2 40.1 107 107 A L H X S+ 0 0 0 -4,-1.3 4,-1.8 2,-0.2 -2,-0.2 0.936 112.1 45.6 -66.7 -45.1 5.6 -9.2 39.9 108 108 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.935 112.6 49.9 -62.7 -47.0 5.8 -8.5 43.6 109 109 A E H X S+ 0 0 28 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.905 109.6 51.0 -59.6 -42.5 3.2 -11.2 44.4 110 110 A M H X S+ 0 0 6 -4,-2.4 4,-0.9 1,-0.2 -1,-0.2 0.878 112.9 47.4 -61.9 -37.0 5.0 -13.8 42.3 111 111 A I H < S+ 0 0 0 -4,-1.8 -2,-0.2 2,-0.2 3,-0.2 0.914 111.9 48.1 -70.7 -44.2 8.2 -12.9 44.2 112 112 A I H < S+ 0 0 12 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.887 118.2 40.5 -62.5 -42.2 6.6 -13.0 47.7 113 113 A N H < S+ 0 0 29 -4,-2.4 2,-1.4 -5,-0.2 -1,-0.2 0.561 92.2 89.2 -85.0 -10.8 4.9 -16.4 47.0 114 114 A G < + 0 0 0 -4,-0.9 -1,-0.2 -3,-0.2 3,-0.1 -0.253 63.9 176.1 -83.0 50.3 8.0 -17.8 45.2 115 115 A I - 0 0 4 -2,-1.4 41,-0.1 -3,-0.1 3,-0.1 -0.231 36.0-101.0 -57.7 139.4 9.5 -19.2 48.4 116 116 A P - 0 0 7 0, 0.0 71,-0.2 0, 0.0 72,-0.1 -0.266 40.7-100.5 -60.6 146.5 12.7 -21.2 48.0 117 117 A Y - 0 0 0 69,-2.2 2,-2.0 121,-0.2 69,-0.1 -0.392 40.0-107.2 -63.8 147.9 12.4 -25.0 48.1 118 118 A L S S+ 0 0 1 -3,-0.1 11,-2.1 70,-0.0 2,-0.2 -0.549 92.2 6.5 -80.7 79.7 13.4 -26.4 51.5 119 119 A G S S- 0 0 0 -2,-2.0 2,-0.2 9,-0.2 -2,-0.1 -0.792 70.0-128.8 138.2 178.1 16.7 -27.9 50.4 120 120 A D > - 0 0 8 -2,-0.2 3,-0.9 66,-0.1 -2,-0.0 -0.649 53.1 -54.0-142.9-159.0 19.0 -28.1 47.4 121 121 A R T 3 S+ 0 0 120 1,-0.2 4,-0.1 -2,-0.2 59,-0.0 0.802 128.5 55.3 -58.9 -32.6 20.9 -30.6 45.2 122 122 A R T 3 S+ 0 0 83 2,-0.1 -1,-0.2 0, 0.0 -3,-0.0 0.763 87.7 96.3 -73.4 -25.5 22.7 -32.2 48.2 123 123 A V S < S- 0 0 9 -3,-0.9 6,-0.0 1,-0.1 -4,-0.0 -0.420 84.1-107.6 -71.7 137.2 19.4 -32.9 50.1 124 124 A P > - 0 0 62 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.285 28.3-115.9 -60.6 147.2 17.9 -36.4 49.8 125 125 A L T 3 S+ 0 0 61 1,-0.3 179,-0.2 -4,-0.1 -2,-0.1 0.811 112.0 56.1 -55.5 -32.4 14.7 -36.7 47.7 126 126 A E T 3 S+ 0 0 98 179,-0.2 180,-3.3 180,-0.1 181,-1.7 0.431 102.7 65.9 -84.1 2.4 12.6 -37.7 50.7 127 127 A E E < -l 307 0E 51 -3,-1.9 2,-0.4 178,-0.2 181,-0.2 -0.812 61.7-142.3-128.3 167.0 13.5 -34.7 52.9 128 128 A F E -l 308 0E 0 179,-1.6 181,-0.6 -2,-0.3 182,-0.6 -0.969 21.3-168.3-117.0 131.9 13.2 -31.0 53.4 129 129 A N + 0 0 37 -11,-2.1 3,-0.1 -2,-0.4 -6,-0.1 -0.910 15.8 173.2-129.3 105.0 16.3 -29.4 54.9 130 130 A T + 0 0 2 -2,-0.5 2,-1.7 1,-0.2 6,-0.3 0.587 60.8 92.4 -83.6 -11.3 15.9 -25.8 56.1 131 131 A N + 0 0 37 4,-0.1 2,-0.3 -13,-0.1 -1,-0.2 -0.327 63.4 98.2 -84.3 57.6 19.3 -25.8 57.6 132 132 A I S >> S- 0 0 5 -2,-1.7 4,-2.2 -3,-0.1 3,-2.1 -0.990 81.2-116.2-140.8 145.4 21.2 -24.4 54.6 133 133 A A T 34 S+ 0 0 3 379,-0.5 378,-0.1 377,-0.4 380,-0.1 0.587 111.1 59.1 -57.3 -15.1 22.2 -20.8 53.9 134 134 A S T 34 S+ 0 0 2 54,-0.1 55,-2.7 1,-0.1 -1,-0.3 0.481 117.1 29.5 -94.0 -3.0 20.0 -20.5 50.8 135 135 A V T <4 S+ 0 0 3 -3,-2.1 20,-0.7 1,-0.3 2,-0.4 0.692 117.3 45.7-120.6 -41.2 16.8 -21.2 52.8 136 136 A T E < - E 0 154A 2 -4,-2.2 2,-0.3 -6,-0.3 -1,-0.3 -0.907 54.2-178.7-116.7 136.9 17.2 -20.0 56.4 137 137 A V E - E 0 153A 2 16,-2.1 16,-1.8 -2,-0.4 2,-0.3 -0.977 24.5-122.5-129.9 143.9 18.7 -16.7 57.7 138 138 A N E -BE 22 152A 2 -116,-0.7 -116,-2.5 -2,-0.3 2,-0.4 -0.625 15.0-163.1 -97.1 148.8 19.1 -15.7 61.3 139 139 A K E -BE 21 151A 6 12,-2.3 12,-1.7 -2,-0.3 2,-0.7 -0.963 24.3-124.9-122.9 139.4 17.9 -12.9 63.5 140 140 A L E + E 0 150A 6 -120,-3.0 -120,-0.3 -2,-0.4 10,-0.2 -0.758 31.6 170.2 -87.2 117.5 19.4 -12.0 66.9 141 141 A I + 0 0 34 8,-2.6 -1,-0.2 -2,-0.7 9,-0.2 0.904 45.7 95.7 -89.3 -52.3 16.7 -11.9 69.6 142 142 A S S S- 0 0 6 7,-1.2 4,-0.2 1,-0.1 3,-0.1 0.153 89.8 -79.9 -40.2 153.0 18.8 -11.6 72.7 143 143 A N - 0 0 106 1,-0.2 5,-0.2 2,-0.1 6,-0.2 -0.054 67.1 -71.7 -52.6 157.4 19.4 -8.2 74.3 144 144 A P S S+ 0 0 121 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.287 116.4 38.3 -57.6 132.4 22.2 -6.0 72.7 145 145 A G S S+ 0 0 69 -3,-0.1 2,-0.2 1,-0.1 -2,-0.1 0.862 104.2 65.5 94.1 44.6 25.7 -7.2 73.3 146 146 A E - 0 0 73 -4,-0.2 3,-0.5 -3,-0.1 -1,-0.1 -0.555 57.7-151.5 167.8 124.1 25.4 -11.0 73.1 147 147 A V + 0 0 78 1,-0.2 -6,-0.1 -2,-0.2 3,-0.1 0.123 61.8 125.2 -89.4 20.1 24.5 -13.5 70.3 148 148 A E + 0 0 109 -5,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.791 68.8 42.5 -50.2 -35.7 23.1 -15.7 73.1 149 149 A R + 0 0 141 -3,-0.5 -8,-2.6 -6,-0.2 -7,-1.2 -0.936 66.5 170.0-127.3 117.6 19.7 -16.0 71.4 150 150 A K E -E 140 0A 70 -2,-0.5 2,-0.3 -10,-0.2 357,-0.2 -0.778 11.3-166.6-116.6 161.1 19.1 -16.5 67.7 151 151 A K E -E 139 0A 100 -12,-1.7 -12,-2.3 -2,-0.3 355,-0.2 -0.972 17.7-131.3-148.7 130.4 15.9 -17.4 65.7 152 152 A G E -EF 138 505A 0 353,-1.2 353,-2.1 -2,-0.3 2,-0.3 -0.448 21.6-175.3 -83.8 156.3 15.7 -18.5 62.1 153 153 A I E -EF 137 504A 0 -16,-1.8 -16,-2.1 351,-0.3 2,-0.3 -0.993 25.0-123.0-147.8 145.1 13.4 -17.1 59.4 154 154 A F E +E 136 0A 10 349,-2.2 2,-0.3 -2,-0.3 -113,-0.2 -0.643 37.2 178.7 -84.4 147.5 12.6 -18.0 55.8 155 155 A A - 0 0 1 -20,-0.7 -113,-0.1 -2,-0.3 3,-0.1 -0.989 30.1-167.3-149.3 155.2 13.2 -15.2 53.4 156 156 A N S S+ 0 0 0 -115,-1.9 34,-2.6 1,-0.3 2,-0.3 0.752 76.2 16.1-109.7 -40.9 12.9 -14.6 49.6 157 157 A L E -dg 42 190A 0 -116,-2.1 -114,-3.2 32,-0.2 2,-0.5 -0.996 49.0-171.6-144.2 139.1 14.8 -11.3 49.1 158 158 A I E -dg 43 191A 0 32,-2.3 34,-2.1 -2,-0.3 2,-0.6 -0.977 13.9-161.4-129.1 116.9 17.2 -9.0 51.0 159 159 A I E -dg 44 192A 0 -116,-3.4 -114,-3.1 -2,-0.5 34,-0.2 -0.881 9.9-176.1-104.9 121.0 18.0 -5.6 49.5 160 160 A F E -dg 45 193A 0 32,-3.5 34,-2.1 -2,-0.6 -112,-0.2 -0.507 32.4 -99.6-102.1 174.2 21.1 -3.8 50.6 161 161 A G - 0 0 0 -114,-2.9 -112,-0.2 -116,-0.6 34,-0.2 -0.176 65.6 -59.8 -78.1-173.7 22.3 -0.3 49.7 162 162 A P - 0 0 2 0, 0.0 -113,-1.9 0, 0.0 -1,-0.2 -0.122 42.9-133.4 -71.0 164.1 25.0 -0.1 47.0 163 163 A G - 0 0 1 2,-0.5 -113,-0.1 5,-0.3 5,-0.1 -0.055 64.0 -51.4 -92.2-157.1 28.5 -1.5 47.0 164 164 A P S S+ 0 0 0 0, 0.0 2,-0.8 0, 0.0 -90,-0.5 0.859 131.7 57.1 -48.3 -44.1 31.6 0.5 46.0 165 165 A V B > S-K 73 0D 5 1,-0.2 3,-1.6 3,-0.1 -2,-0.5 -0.817 72.6-160.0 -96.6 111.7 30.0 1.6 42.7 166 166 A L T 3 S+ 0 0 0 -94,-2.1 -1,-0.2 -2,-0.8 32,-0.1 0.879 87.8 48.3 -56.9 -42.7 26.7 3.4 43.4 167 167 A N T 3 S+ 0 0 26 -95,-0.4 2,-0.8 1,-0.2 -1,-0.3 0.264 87.7 91.3 -86.2 13.4 25.2 3.0 39.9 168 168 A E < - 0 0 38 -3,-1.6 -5,-0.3 -96,-0.2 -1,-0.2 -0.650 58.4-175.5-109.3 77.2 26.0 -0.7 39.6 169 169 A N + 0 0 32 -2,-0.8 2,-0.3 26,-0.1 25,-0.2 -0.402 9.2 178.9 -68.0 143.8 22.8 -2.4 40.9 170 170 A E E -H 193 0A 77 23,-1.8 23,-2.2 -2,-0.1 2,-0.5 -0.992 29.1-143.0-153.8 143.1 23.1 -6.2 41.0 171 171 A T E -H 192 0A 13 -2,-0.3 2,-0.4 21,-0.2 21,-0.3 -0.913 27.1-163.7-104.7 129.9 21.0 -9.2 42.1 172 172 A I E -H 191 0A 8 19,-3.5 19,-2.5 -2,-0.5 2,-0.2 -0.944 5.9-156.1-120.3 138.6 23.1 -11.9 43.7 173 173 A D - 0 0 12 -2,-0.4 2,-0.6 17,-0.2 17,-0.1 -0.692 24.9-106.9-108.8 163.9 22.3 -15.6 44.3 174 174 A I - 0 0 5 15,-0.5 7,-0.6 -2,-0.2 8,-0.4 -0.804 28.7-166.4 -97.5 119.1 23.8 -18.0 46.9 175 175 A G E -MN 180 514F 1 -2,-0.6 339,-2.6 339,-0.5 2,-0.4 -0.820 4.0-174.1-103.2 142.6 26.2 -20.7 45.9 176 176 A I E > S-M 179 0F 6 3,-3.0 3,-1.3 -2,-0.4 337,-0.1 -0.991 72.3 -4.9-138.2 126.4 27.1 -23.6 48.1 177 177 A Q T 3 S- 0 0 110 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.916 131.4 -55.3 55.7 45.3 29.7 -26.2 47.3 178 178 A N T 3 S+ 0 0 133 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.553 119.7 103.5 67.6 10.4 30.1 -24.7 43.8 179 179 A H E < -M 176 0F 74 -3,-1.3 -3,-3.0 5,-0.0 2,-0.5 -0.900 59.9-143.3-126.1 154.4 26.4 -25.0 43.1 180 180 A F E > -M 175 0F 55 -2,-0.3 3,-2.1 -5,-0.2 -5,-0.2 -0.940 4.5-163.8-121.9 112.9 23.4 -22.7 42.9 181 181 A A G > >S+ 0 0 5 -7,-0.6 6,-2.2 -2,-0.5 3,-1.6 0.826 94.6 62.2 -57.8 -34.3 20.0 -23.8 44.1 182 182 A S G 3 5S+ 0 0 2 -8,-0.4 60,-1.8 1,-0.3 -1,-0.3 0.501 105.2 48.2 -72.8 -1.0 18.5 -20.8 42.2 183 183 A R G < 5S+ 0 0 58 -3,-2.1 -1,-0.3 58,-0.2 61,-0.2 0.248 108.7 53.9-118.4 8.2 19.9 -22.3 39.0 184 184 A E T < 5S- 0 0 33 -3,-1.6 -2,-0.1 -4,-0.1 57,-0.1 0.085 118.5 -89.9-133.7 26.5 18.6 -25.8 39.6 185 185 A G T 5S+ 0 0 0 55,-2.0 -3,-0.1 -3,-0.1 56,-0.1 0.084 108.4 87.4 92.0 -25.5 14.9 -25.4 40.2 186 186 A F S - 0 0 36 -2,-0.3 3,-0.5 1,-0.1 5,-0.1 -0.613 13.7-154.9 -80.1 132.7 18.3 7.0 21.5 205 205 A V T 3 S+ 0 0 21 -2,-0.3 -1,-0.1 1,-0.2 564,-0.1 0.967 96.5 47.0 -68.0 -55.4 20.4 6.7 18.3 206 206 A Q T 3 S+ 0 0 58 563,-0.1 -1,-0.2 2,-0.0 2,-0.1 0.373 118.5 53.4 -69.2 5.5 17.5 6.8 15.8 207 207 A E S < S- 0 0 50 -3,-0.5 2,-0.3 558,-0.0 -4,-0.0 -0.433 80.0-118.2-123.6-163.3 16.1 9.7 17.8 208 208 A N - 0 0 44 -2,-0.1 2,-1.5 3,-0.0 3,-0.5 -0.957 25.3-119.8-148.0 125.0 17.2 13.2 19.1 209 209 A K S > S- 0 0 9 -2,-0.3 3,-0.9 1,-0.3 -6,-0.0 -0.485 91.2 -39.6 -69.2 90.8 17.3 14.3 22.8 210 210 A G T 3 S- 0 0 38 -2,-1.5 -1,-0.3 1,-0.2 3,-0.1 0.765 100.1 -79.5 60.0 27.4 14.8 17.2 22.7 211 211 A A T 3 S+ 0 0 59 -3,-0.5 2,-0.3 1,-0.1 -1,-0.2 0.912 105.2 116.1 46.6 50.8 16.2 18.2 19.3 212 212 A S < + 0 0 22 -3,-0.9 -1,-0.1 1,-0.1 -3,-0.1 -0.904 33.3 165.8-154.3 120.3 19.2 19.8 21.1 213 213 A I S S+ 0 0 23 -2,-0.3 4,-0.1 541,-0.2 -1,-0.1 0.534 86.0 56.8-105.9 -16.2 22.9 19.0 20.9 214 214 A F S S+ 0 0 82 2,-0.1 2,-0.1 540,-0.1 3,-0.1 0.687 107.9 54.2 -88.0 -21.5 24.0 22.3 22.5 215 215 A N S S- 0 0 67 1,-0.2 199,-0.1 -5,-0.0 2,-0.1 -0.416 112.5 -65.3-100.7 180.0 21.8 21.6 25.6 216 216 A R - 0 0 101 197,-0.2 2,-0.3 -2,-0.1 -1,-0.2 -0.421 61.0-165.8 -66.2 142.0 21.9 18.6 27.9 217 217 A R + 0 0 66 196,-0.2 2,-0.1 -4,-0.1 -7,-0.1 -0.885 36.6 45.8-132.2 164.1 20.7 15.5 26.0 218 218 A G S S- 0 0 0 -2,-0.3 195,-2.3 -14,-0.1 196,-0.4 -0.277 74.6 -92.9 94.6 173.0 19.6 11.9 26.7 219 219 A Y E -QR 202 412H 25 -17,-3.2 -17,-2.2 193,-0.2 2,-0.3 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109.9 42.1 -64.8 -43.3 14.6 -4.9 36.4 230 230 A E H X S+ 0 0 15 -4,-1.5 4,-2.3 1,-0.2 -2,-0.2 0.856 109.2 59.2 -71.5 -33.8 16.5 -6.4 39.4 231 231 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.775 100.1 57.3 -65.6 -24.9 13.3 -7.8 40.8 232 232 A I H X S+ 0 0 0 -4,-1.2 4,-2.3 -3,-0.3 -1,-0.2 0.886 105.6 49.1 -72.0 -37.9 13.0 -9.8 37.6 233 233 A H H X S+ 0 0 21 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.931 111.3 50.8 -63.5 -43.6 16.4 -11.4 38.2 234 234 A V H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.945 107.3 53.2 -56.1 -51.9 15.1 -12.1 41.7 235 235 A L H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.910 110.4 46.7 -49.8 -50.7 12.0 -13.7 40.3 236 236 A H H <>S+ 0 0 0 -4,-2.3 5,-2.4 1,-0.2 6,-0.6 0.888 113.2 50.0 -60.7 -42.2 14.1 -16.0 38.1 237 237 A G H ><5S+ 0 0 0 -4,-2.4 3,-1.0 1,-0.2 -49,-0.4 0.893 108.5 51.8 -64.3 -40.6 16.3 -16.9 41.0 238 238 A L H 3<5S+ 0 0 0 -4,-3.0 -1,-0.2 1,-0.3 -121,-0.2 0.823 110.6 47.7 -66.4 -32.7 13.4 -17.7 43.3 239 239 A Y T 3<5S- 0 0 6 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 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