==== 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 1S0E . 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) . 54139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 853 66.3 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 . 126 9.8 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 1 3 4 2 2 1 0 1 3 1 0 0 1 0 0 2 0 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 13 7 8 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 . 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 0 142 0, 0.0 2,-0.5 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0 159.8 41.2 6.2 47.1 2 2 A V - 0 0 11 97,-0.1 2,-0.5 37,-0.0 107,-0.0 -0.923 360.0-152.2-110.6 126.7 37.8 5.2 48.3 3 3 A T - 0 0 104 -2,-0.5 2,-0.7 37,-0.0 37,-0.3 -0.859 3.5-157.0-100.6 124.3 37.4 3.4 51.6 4 4 A I - 0 0 13 -2,-0.5 35,-0.2 35,-0.1 34,-0.1 -0.888 18.6-138.3-101.4 114.9 34.3 1.0 51.9 5 5 A N - 0 0 44 33,-2.5 2,-0.3 -2,-0.7 31,-0.0 -0.282 9.9-139.2 -71.4 156.4 33.4 0.5 55.6 6 6 A N + 0 0 128 2,-0.0 2,-0.3 86,-0.0 -1,-0.0 -0.890 33.7 138.8-116.9 148.2 32.4 -2.9 57.0 7 7 A F - 0 0 13 -2,-0.3 2,-0.3 78,-0.1 29,-0.0 -0.962 40.7-120.0-175.2 165.0 29.7 -3.6 59.5 8 8 A N > - 0 0 84 -2,-0.3 3,-2.3 1,-0.1 77,-0.0 -0.901 31.7-115.6-117.2 149.0 26.9 -6.0 60.4 9 9 A Y T 3 S+ 0 0 21 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.831 115.5 52.0 -52.8 -35.8 23.2 -5.0 60.8 10 10 A N T 3 S+ 0 0 115 71,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.436 79.4 122.8 -84.4 1.8 23.3 -5.8 64.5 11 11 A D S < S- 0 0 47 -3,-2.3 3,-0.1 1,-0.1 -4,-0.0 -0.314 73.5 -93.7 -60.8 147.4 26.3 -3.7 65.2 12 12 A P - 0 0 104 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.292 35.6-106.2 -65.8 147.1 25.6 -1.1 67.9 13 13 A I + 0 0 74 1,-0.1 6,-0.2 -3,-0.1 21,-0.0 -0.527 37.3 175.6 -68.6 134.1 24.6 2.4 67.1 14 14 A D - 0 0 81 4,-2.2 5,-0.2 -2,-0.2 -1,-0.1 0.300 43.0-122.3-124.1 6.8 27.5 4.7 67.7 15 15 A N S S+ 0 0 52 3,-1.6 4,-0.2 1,-0.1 -2,-0.1 0.592 99.1 65.7 62.4 12.0 26.0 8.0 66.5 16 16 A N S S- 0 0 75 2,-0.6 -1,-0.1 21,-0.0 3,-0.1 0.602 119.1 -1.4-122.7 -77.0 28.9 8.2 64.0 17 17 A N S S+ 0 0 52 1,-0.3 20,-2.8 19,-0.1 2,-0.4 0.597 136.8 45.0 -96.6 -14.3 29.1 5.6 61.3 18 18 A I E S+A 36 0A 9 18,-0.2 -4,-2.2 -6,-0.1 -3,-1.6 -0.972 82.9 155.2-130.4 113.9 26.0 3.7 62.5 19 19 A I E -A 35 0A 0 16,-2.3 16,-3.0 -2,-0.4 2,-0.7 -0.757 51.4-111.2-134.7 176.8 23.1 6.0 63.4 20 20 A M E -A 34 0A 45 120,-0.4 120,-2.9 14,-0.2 14,-0.2 -0.945 47.5-163.1-111.9 102.1 19.4 6.4 63.7 21 21 A M E -AB 33 139A 0 12,-2.9 12,-2.8 -2,-0.7 118,-0.2 -0.582 23.0-142.0 -92.5 152.5 18.5 8.7 60.8 22 22 A E E - B 0 138A 11 116,-2.8 116,-0.7 -2,-0.2 10,-0.1 -0.896 32.6-135.4-112.0 94.5 15.4 10.8 60.2 23 23 A P > > - 0 0 1 0, 0.0 3,-2.2 0, 0.0 5,-0.5 -0.141 16.0-115.1 -51.2 144.1 15.0 10.5 56.4 24 24 A P G > 5S+ 0 0 12 0, 0.0 3,-1.1 0, 0.0 109,-0.1 0.830 114.2 53.0 -51.0 -40.7 14.2 13.7 54.5 25 25 A F G 3 5S+ 0 0 9 1,-0.2 27,-0.1 2,-0.1 488,-0.1 0.402 88.4 79.7 -81.5 6.0 10.7 12.5 53.4 26 26 A A G X 5S- 0 0 14 -3,-2.2 3,-2.0 25,-0.1 -1,-0.2 0.564 92.9-137.9 -85.3 -8.9 9.7 11.7 57.0 27 27 A R T < 5 - 0 0 111 -3,-1.1 484,-0.2 1,-0.3 -2,-0.1 0.785 60.5 -67.2 57.5 28.7 9.1 15.4 57.5 28 28 A G T 3 S- C 0 42A 2 3,-1.3 3,-2.2 -35,-0.2 -1,-0.3 -0.926 103.3 -56.3-155.8 168.5 31.6 5.6 52.7 40 40 A D T 3 S+ 0 0 88 -2,-0.3 115,-0.1 -37,-0.3 3,-0.1 -0.274 125.3 2.7 -53.1 137.2 31.9 9.3 53.6 41 41 A R T 3 S+ 0 0 7 113,-0.2 115,-2.3 1,-0.1 116,-2.3 0.441 111.7 102.7 64.3 2.0 28.6 11.1 52.7 42 42 A I E < -Cd 39 157A 0 -3,-2.2 -4,-1.5 114,-0.2 -3,-1.3 -0.966 49.5-172.4-122.6 125.9 26.9 7.9 51.6 43 43 A W E -Cd 37 158A 0 114,-3.3 116,-3.2 -2,-0.5 2,-0.5 -0.865 13.3-153.0-118.3 148.5 24.4 5.9 53.7 44 44 A I E -Cd 36 159A 0 -8,-2.5 -8,-2.7 -2,-0.3 116,-0.2 -0.970 6.9-174.7-118.8 128.1 22.7 2.6 53.4 45 45 A I E - d 0 160A 0 114,-2.9 2,-2.5 -2,-0.5 116,-0.6 -0.920 16.3-152.7-122.0 99.5 19.3 2.0 55.1 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.343 60.3 97.9 -72.6 61.5 18.5 -1.7 54.5 47 47 A E S S- 0 0 18 -2,-2.5 114,-2.9 40,-0.1 -2,-0.1 -0.966 82.3 -84.0-145.2 157.3 14.7 -1.3 54.6 48 48 A R - 0 0 25 -2,-0.3 2,-0.7 30,-0.2 115,-0.2 -0.303 41.8-117.2 -63.3 145.2 11.9 -0.9 52.1 49 49 A Y + 0 0 0 113,-1.6 -1,-0.1 112,-0.3 144,-0.0 -0.785 43.8 163.7 -85.3 114.7 11.3 2.5 50.6 50 50 A T > + 0 0 59 -2,-0.7 3,-2.4 113,-0.1 2,-0.3 0.473 23.5 128.2-112.7 -6.6 7.7 3.4 51.8 51 51 A F T 3 S+ 0 0 20 1,-0.3 3,-0.1 466,-0.1 -25,-0.1 -0.348 87.2 1.8 -60.1 116.2 7.6 7.1 51.3 52 52 A G T 3 S+ 0 0 24 -2,-0.3 466,-2.4 1,-0.3 2,-0.4 0.479 109.1 113.2 87.2 3.1 4.5 8.0 49.2 53 53 A Y < - 0 0 29 -3,-2.4 -1,-0.3 464,-0.1 466,-0.1 -0.889 66.2-125.7-113.9 141.4 3.3 4.3 49.0 54 54 A K > - 0 0 90 -2,-0.4 3,-1.1 464,-0.2 4,-0.3 -0.614 25.4-125.5 -79.2 138.3 0.3 2.6 50.4 55 55 A P G > S+ 0 0 106 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.866 109.6 52.8 -51.2 -42.9 1.2 -0.4 52.5 56 56 A E G > S+ 0 0 113 1,-0.3 3,-2.1 2,-0.1 -2,-0.0 0.765 92.0 75.2 -68.2 -23.4 -1.2 -2.7 50.6 57 57 A D G < S+ 0 0 19 -3,-1.1 -1,-0.3 1,-0.3 4,-0.1 0.622 77.3 76.2 -65.8 -8.4 0.5 -1.6 47.3 58 58 A F G < S+ 0 0 17 -3,-1.5 16,-0.4 -4,-0.3 2,-0.3 0.523 85.5 79.0 -78.2 -3.8 3.4 -3.8 48.2 59 59 A N S < S- 0 0 81 -3,-2.1 2,-0.1 15,-0.1 15,-0.1 -0.773 97.4-101.6-101.9 148.7 1.3 -6.8 47.2 60 60 A K + 0 0 87 -2,-0.3 2,-0.2 13,-0.1 4,-0.1 -0.476 56.3 162.6 -66.6 138.0 0.8 -7.7 43.6 61 61 A S - 0 0 44 2,-0.5 -1,-0.0 -2,-0.1 -4,-0.0 -0.652 57.0 -78.1-139.6-164.1 -2.7 -6.5 42.5 62 62 A S S S+ 0 0 108 -2,-0.2 461,-2.1 367,-0.1 462,-0.3 0.293 108.3 73.6 -86.5 8.5 -4.7 -5.7 39.3 63 63 A G E -I 522 0B 5 459,-0.2 -2,-0.5 460,-0.1 2,-0.3 -0.686 63.2-155.8-118.5 173.1 -2.8 -2.5 39.1 64 64 A I E -I 521 0B 0 457,-2.3 457,-2.3 -2,-0.2 3,-0.1 -0.965 15.5-148.4-143.6 157.2 0.7 -1.4 38.1 65 65 A F S S+ 0 0 31 -2,-0.3 2,-0.4 1,-0.3 454,-0.1 0.848 88.1 35.8 -92.8 -43.8 2.9 1.6 38.8 66 66 A N > - 0 0 40 3,-0.1 3,-0.9 1,-0.1 365,-0.3 -0.943 66.1-148.9-116.9 132.7 4.9 1.8 35.5 67 67 A R T 3 S+ 0 0 41 -2,-0.4 192,-0.1 1,-0.2 381,-0.1 0.545 95.1 49.8 -74.3 -8.6 3.3 1.0 32.1 68 68 A D T 3 S+ 0 0 24 380,-0.1 2,-0.4 362,-0.1 -1,-0.2 -0.026 94.5 83.8-122.1 33.1 6.6 -0.2 30.7 69 69 A V S < S- 0 0 28 -3,-0.9 2,-1.5 360,-0.0 362,-0.3 -0.997 71.0-131.6-141.3 139.5 7.9 -2.7 33.2 70 70 A C - 0 0 13 -2,-0.4 2,-0.4 307,-0.3 360,-0.2 -0.747 45.9-148.3 -84.0 93.2 7.3 -6.3 34.1 71 71 A E E -J 429 0C 0 358,-2.2 358,-1.8 -2,-1.5 2,-0.5 -0.537 13.2-157.9 -77.3 123.0 6.8 -5.5 37.8 72 72 A Y E -J 428 0C 14 -2,-0.4 94,-1.8 356,-0.2 2,-0.4 -0.832 9.2-163.0-100.0 132.9 7.8 -8.0 40.5 73 73 A Y B +K 165 0D 3 354,-2.2 92,-0.1 -2,-0.5 -14,-0.1 -0.904 22.0 154.5-116.9 143.2 6.1 -7.8 43.9 74 74 A D > - 0 0 33 90,-0.6 3,-1.4 -2,-0.4 -15,-0.1 -0.552 17.5-172.2-166.4 93.1 7.3 -9.3 47.2 75 75 A P T 3 S+ 0 0 53 0, 0.0 -16,-0.1 0, 0.0 -27,-0.1 0.666 84.7 63.8 -64.0 -15.8 6.2 -7.7 50.5 76 76 A D T > + 0 0 88 2,-0.1 3,-2.0 3,-0.0 4,-0.1 0.578 69.4 118.0 -86.9 -10.2 8.5 -10.0 52.5 77 77 A Y T < S+ 0 0 26 -3,-1.4 -29,-0.2 1,-0.3 -3,-0.1 -0.378 90.3 3.9 -59.3 128.8 11.8 -8.8 51.0 78 78 A L T 3 S+ 0 0 7 1,-0.1 -1,-0.3 -31,-0.1 -30,-0.2 0.705 89.3 132.6 67.7 24.0 13.9 -7.3 53.8 79 79 A N < + 0 0 77 -3,-2.0 2,-0.3 -32,-0.1 -2,-0.1 0.279 60.7 51.9 -90.9 13.4 11.4 -8.3 56.5 80 80 A T S > S- 0 0 59 -4,-0.1 4,-2.2 1,-0.1 5,-0.1 -0.964 84.9-115.0-142.1 159.3 13.9 -9.8 58.9 81 81 A N H > S+ 0 0 85 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.876 116.9 52.1 -62.0 -38.0 17.2 -8.7 60.5 82 82 A D H > S+ 0 0 107 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.875 109.3 49.7 -67.7 -35.0 19.1 -11.4 58.6 83 83 A K H > S+ 0 0 79 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.894 110.3 51.0 -68.9 -37.7 17.6 -10.3 55.3 84 84 A K H X S+ 0 0 24 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.905 109.8 49.7 -65.3 -39.6 18.6 -6.7 56.2 85 85 A N H X S+ 0 0 36 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.849 107.9 53.2 -67.4 -35.1 22.2 -7.8 57.0 86 86 A I H X S+ 0 0 66 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.906 107.4 52.0 -65.7 -39.9 22.4 -9.7 53.7 87 87 A F H X S+ 0 0 1 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.942 110.5 49.5 -59.3 -47.3 21.3 -6.5 51.9 88 88 A L H X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.934 111.9 45.1 -57.4 -52.7 24.1 -4.7 53.7 89 89 A Q H X S+ 0 0 47 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.850 112.7 52.9 -62.5 -34.8 26.8 -7.2 52.9 90 90 A T H X S+ 0 0 2 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.921 108.7 48.9 -68.2 -41.8 25.6 -7.3 49.3 91 91 A M H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.920 110.1 51.9 -62.8 -42.2 25.8 -3.5 49.0 92 92 A I H X S+ 0 0 7 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.924 110.4 48.8 -59.2 -43.8 29.3 -3.5 50.4 93 93 A K H X S+ 0 0 20 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.901 110.6 50.2 -64.0 -41.7 30.3 -6.1 47.8 94 94 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.913 110.3 49.5 -63.8 -42.6 28.8 -4.1 45.0 95 95 A F H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.906 110.3 51.1 -63.9 -39.2 30.6 -0.9 46.1 96 96 A N H X S+ 0 0 37 -4,-2.3 4,-0.6 -5,-0.2 -1,-0.2 0.910 110.0 49.8 -64.4 -38.5 33.9 -2.9 46.3 97 97 A R H >< S+ 0 0 1 -4,-2.2 3,-0.9 1,-0.2 -2,-0.2 0.923 108.9 53.3 -64.9 -40.9 33.2 -4.2 42.7 98 98 A I H >< S+ 0 0 0 -4,-2.6 3,-0.9 1,-0.3 6,-0.3 0.920 111.0 44.0 -60.3 -44.9 32.6 -0.6 41.6 99 99 A K H 3< S+ 0 0 61 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.527 87.7 93.2 -80.4 -1.5 35.9 0.7 43.0 100 100 A S T << S+ 0 0 47 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.607 90.1 45.0 -64.6 -13.5 37.7 -2.3 41.6 101 101 A K S X> S- 0 0 60 -3,-0.9 4,-2.5 -4,-0.2 3,-0.5 -0.983 88.9-120.2-132.0 145.5 38.4 -0.2 38.5 102 102 A P H 3> S+ 0 0 64 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.846 110.9 57.5 -50.9 -39.8 39.6 3.4 38.2 103 103 A L H 3> S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.916 112.9 38.8 -59.8 -45.3 36.5 4.5 36.3 104 104 A G H <> S+ 0 0 0 -3,-0.5 4,-2.2 -6,-0.3 -5,-0.2 0.838 113.2 55.9 -74.2 -33.7 34.2 3.3 39.0 105 105 A E H X S+ 0 0 54 -4,-2.5 4,-2.5 -7,-0.2 -2,-0.2 0.906 109.0 48.5 -64.3 -38.7 36.5 4.5 41.8 106 106 A K H X S+ 0 0 20 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.848 106.4 55.5 -70.3 -33.8 36.4 7.9 40.2 107 107 A L H X S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.951 111.9 44.5 -62.0 -46.6 32.6 7.9 40.0 108 108 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.923 113.0 50.2 -63.2 -44.8 32.5 7.2 43.7 109 109 A E H X S+ 0 0 23 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.903 110.6 49.6 -61.2 -42.4 35.1 9.9 44.4 110 110 A M H X S+ 0 0 6 -4,-2.8 4,-1.2 1,-0.2 -1,-0.2 0.915 113.4 47.2 -62.4 -41.9 33.2 12.4 42.4 111 111 A I H < S+ 0 0 0 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.909 112.5 48.0 -67.1 -43.2 30.0 11.5 44.2 112 112 A I H < S+ 0 0 13 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.895 118.2 41.0 -64.4 -40.2 31.6 11.7 47.7 113 113 A N H < S+ 0 0 29 -4,-2.4 2,-1.7 -5,-0.2 -1,-0.2 0.611 91.3 89.7 -84.8 -12.6 33.2 15.0 47.0 114 114 A G < + 0 0 0 -4,-1.2 -1,-0.2 -5,-0.2 3,-0.1 -0.256 64.2 177.9 -81.3 52.4 30.2 16.5 45.2 115 115 A I - 0 0 5 -2,-1.7 41,-0.1 -3,-0.1 3,-0.1 -0.234 35.4-101.1 -58.0 138.4 28.7 17.9 48.4 116 116 A P - 0 0 8 0, 0.0 71,-0.2 0, 0.0 72,-0.1 -0.283 40.9-102.8 -59.5 144.0 25.5 19.9 48.0 117 117 A Y - 0 0 0 69,-2.3 2,-1.9 121,-0.2 69,-0.1 -0.376 40.7-104.8 -62.2 149.2 25.9 23.7 48.1 118 118 A L S S+ 0 0 2 -3,-0.1 11,-2.4 70,-0.0 2,-0.3 -0.530 91.8 3.4 -81.0 80.1 24.8 25.0 51.5 119 119 A G S S- 0 0 0 -2,-1.9 2,-0.2 9,-0.2 -2,-0.1 -0.896 70.3-123.4 141.4-171.7 21.4 26.5 50.4 120 120 A D > - 0 0 8 -2,-0.3 3,-1.8 66,-0.1 68,-0.0 -0.810 53.4 -55.0-152.6-167.5 19.1 26.8 47.4 121 121 A R T 3 S+ 0 0 121 1,-0.3 4,-0.1 -2,-0.2 59,-0.0 0.752 128.5 56.2 -52.1 -29.1 17.4 29.3 45.2 122 122 A R T 3 S+ 0 0 87 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.665 86.2 98.0 -79.2 -18.1 15.6 30.9 48.2 123 123 A V S < S- 0 0 8 -3,-1.8 6,-0.0 1,-0.1 -4,-0.0 -0.527 83.4-107.8 -77.8 133.8 18.9 31.6 50.1 124 124 A P > - 0 0 59 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.246 26.8-118.7 -56.5 145.8 20.4 35.1 49.9 125 125 A L T 3 S+ 0 0 60 1,-0.3 179,-0.2 -4,-0.1 -2,-0.1 0.806 113.3 58.4 -56.1 -30.1 23.5 35.3 47.8 126 126 A E T 3 S+ 0 0 89 179,-0.2 180,-2.9 180,-0.1 181,-1.7 0.507 102.3 68.1 -79.6 -4.8 25.4 36.5 50.9 127 127 A E E < -l 307 0E 52 -3,-2.1 2,-0.5 178,-0.2 181,-0.2 -0.819 59.8-147.9-126.4 162.0 24.6 33.4 53.0 128 128 A F E -l 308 0E 0 179,-1.7 181,-0.7 -2,-0.3 182,-0.6 -0.970 24.6-168.4-113.6 127.8 25.1 29.6 53.4 129 129 A N + 0 0 38 -11,-2.4 3,-0.1 -2,-0.5 -6,-0.1 -0.942 18.7 173.5-127.5 112.9 22.0 28.0 54.9 130 130 A T + 0 0 2 -2,-0.5 2,-1.6 1,-0.2 6,-0.4 0.580 61.0 92.6 -89.5 -12.0 22.2 24.5 56.2 131 131 A N + 0 0 40 4,-0.1 2,-0.3 -13,-0.1 -1,-0.2 -0.262 63.8 97.8 -82.5 51.5 18.7 24.5 57.6 132 132 A I S >> S- 0 0 4 -2,-1.6 4,-2.1 -3,-0.1 3,-2.1 -0.983 81.1-117.4-135.6 147.1 17.0 23.1 54.6 133 133 A A T 34 S+ 0 0 2 379,-0.5 380,-0.1 377,-0.4 378,-0.1 0.585 110.6 60.1 -60.6 -12.9 15.9 19.4 53.9 134 134 A S T 34 S+ 0 0 2 54,-0.1 55,-2.4 1,-0.1 -1,-0.3 0.459 116.0 31.1 -94.3 -1.6 18.2 19.1 50.9 135 135 A V T <4 S+ 0 0 3 -3,-2.1 20,-0.9 1,-0.3 2,-0.4 0.717 117.0 43.5-118.9 -46.5 21.4 19.8 52.9 136 136 A T E < - E 0 154A 2 -4,-2.1 2,-0.4 -6,-0.4 -1,-0.3 -0.883 52.6-179.3-114.0 136.7 20.9 18.5 56.4 137 137 A V E - E 0 153A 1 16,-2.2 16,-2.0 -2,-0.4 2,-0.2 -0.968 26.7-123.9-127.4 143.3 19.4 15.3 57.7 138 138 A N E -BE 22 152A 1 -116,-0.7 -116,-2.8 -2,-0.4 2,-0.4 -0.589 14.5-159.9 -96.9 154.9 19.1 14.4 61.4 139 139 A K E -BE 21 151A 6 12,-2.6 12,-2.3 -118,-0.2 2,-0.6 -0.977 22.2-126.6-126.7 139.6 20.3 11.6 63.5 140 140 A L E + E 0 150A 20 -120,-2.9 -120,-0.4 -2,-0.4 10,-0.2 -0.788 28.7 172.4 -90.2 121.3 18.8 10.7 66.9 141 141 A I + 0 0 32 8,-2.8 -1,-0.2 -2,-0.6 9,-0.2 0.854 46.8 97.2 -93.9 -43.8 21.4 10.5 69.7 142 142 A S S S- 0 0 9 7,-1.3 4,-0.1 1,-0.1 3,-0.1 0.142 86.7 -84.0 -43.5 161.7 19.2 10.1 72.7 143 143 A N > - 0 0 100 1,-0.2 3,-0.8 2,-0.1 5,-0.2 -0.205 63.4 -70.6 -66.8 160.8 18.5 6.7 74.2 144 144 A P T 3 S+ 0 0 129 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.200 117.3 35.0 -55.8 141.1 15.7 4.5 72.8 145 145 A G T 3 S+ 0 0 88 -3,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.608 107.9 71.4 90.5 14.6 12.1 5.6 73.4 146 146 A E < - 0 0 74 -3,-0.8 3,-0.4 -4,-0.1 -1,-0.1 -0.868 55.3-159.9-165.4 127.3 12.8 9.3 73.2 147 147 A V + 0 0 77 -2,-0.3 -6,-0.1 1,-0.2 3,-0.1 0.056 56.6 125.7 -93.2 24.7 13.6 11.8 70.5 148 148 A E + 0 0 111 -5,-0.2 2,-0.6 1,-0.2 -1,-0.2 0.826 66.0 46.1 -53.4 -39.7 15.0 14.2 73.1 149 149 A R + 0 0 141 -3,-0.4 -8,-2.8 -6,-0.1 -7,-1.3 -0.909 65.6 172.5-119.2 115.9 18.4 14.7 71.5 150 150 A K E -E 140 0A 79 -2,-0.6 2,-0.3 -10,-0.2 357,-0.3 -0.866 8.9-169.6-117.3 150.1 18.9 15.3 67.7 151 151 A K E -E 139 0A 98 -12,-2.3 -12,-2.6 -2,-0.3 2,-0.2 -0.997 17.8-130.0-137.2 140.6 22.1 16.2 65.8 152 152 A G E -EF 138 505A 0 353,-1.2 353,-2.7 -2,-0.3 2,-0.3 -0.620 22.3-177.1 -94.3 151.0 22.4 17.3 62.2 153 153 A I E -EF 137 504A 0 -16,-2.0 -16,-2.2 351,-0.3 2,-0.3 -0.988 26.2-121.8-142.1 151.6 24.7 15.9 59.5 154 154 A F E +E 136 0A 9 349,-2.2 2,-0.3 -2,-0.3 -113,-0.2 -0.698 37.2 179.2 -88.3 145.3 25.5 16.7 55.9 155 155 A A - 0 0 1 -20,-0.9 -113,-0.1 -2,-0.3 3,-0.1 -0.983 29.1-168.4-147.1 156.6 24.9 13.9 53.4 156 156 A N S S+ 0 0 0 -115,-2.3 34,-2.4 1,-0.3 2,-0.3 0.738 75.7 15.2-111.3 -42.8 25.2 13.2 49.7 157 157 A L E -dg 42 190A 0 -116,-2.3 -114,-3.3 32,-0.2 2,-0.5 -0.995 48.9-171.6-144.7 136.3 23.4 9.9 49.2 158 158 A I E -dg 43 191A 0 32,-2.3 34,-1.9 -2,-0.3 2,-0.6 -0.983 14.7-160.9-125.6 116.6 21.0 7.7 51.1 159 159 A I E -dg 44 192A 0 -116,-3.2 -114,-2.9 -2,-0.5 34,-0.2 -0.881 10.9-177.3-104.0 118.7 20.3 4.3 49.5 160 160 A F E -dg 45 193A 0 32,-3.6 34,-2.0 -2,-0.6 -112,-0.2 -0.501 31.8-100.2-101.3 175.4 17.2 2.4 50.6 161 161 A G - 0 0 0 -114,-2.9 -112,-0.3 -116,-0.6 34,-0.2 -0.191 64.2 -59.1 -80.6-174.8 15.9 -1.0 49.7 162 162 A P - 0 0 2 0, 0.0 -113,-1.6 0, 0.0 -1,-0.2 -0.120 41.7-133.6 -69.4 163.1 13.1 -1.3 47.0 163 163 A G - 0 0 2 2,-0.6 -113,-0.1 5,-0.3 5,-0.1 0.030 65.8 -51.0 -89.6-153.9 9.6 0.2 47.0 164 164 A P S S+ 0 0 1 0, 0.0 2,-0.7 0, 0.0 -90,-0.6 0.873 132.4 58.0 -51.2 -43.5 6.6 -2.0 46.0 165 165 A V B > S-K 73 0D 5 1,-0.2 3,-1.4 3,-0.1 -2,-0.6 -0.820 71.8-160.9 -95.6 112.5 8.3 -3.1 42.8 166 166 A L T 3 S+ 0 0 0 -94,-1.8 -1,-0.2 -2,-0.7 32,-0.1 0.886 89.0 47.6 -58.4 -43.5 11.6 -4.8 43.5 167 167 A N T 3 S+ 0 0 27 -95,-0.3 2,-0.9 1,-0.2 -1,-0.3 0.312 87.7 92.8 -85.0 11.0 13.0 -4.4 40.0 168 168 A E < - 0 0 40 -3,-1.4 -5,-0.3 -96,-0.2 -1,-0.2 -0.630 58.4-176.6-105.2 76.0 12.1 -0.7 39.7 169 169 A N + 0 0 34 -2,-0.9 2,-0.3 26,-0.1 25,-0.2 -0.444 7.9 176.1 -69.8 142.2 15.3 1.0 40.9 170 170 A E E -H 193 0A 77 23,-1.7 23,-2.3 -2,-0.1 2,-0.5 -0.997 29.2-142.3-153.3 146.2 15.1 4.8 41.0 171 171 A T E -H 192 0A 14 -2,-0.3 2,-0.4 21,-0.2 21,-0.3 -0.937 26.4-163.8-109.7 130.4 17.1 7.8 42.1 172 172 A I E -H 191 0A 12 19,-3.6 19,-2.8 -2,-0.5 2,-0.3 -0.936 6.9-156.6-122.2 138.3 15.1 10.6 43.7 173 173 A D E -H 190 0A 10 -2,-0.4 2,-0.5 17,-0.2 17,-0.1 -0.719 26.9-104.4-109.1 163.8 15.9 14.3 44.4 174 174 A I - 0 0 5 15,-0.5 7,-0.7 -2,-0.3 2,-0.4 -0.762 28.6-165.1 -94.9 121.7 14.5 16.6 47.0 175 175 A G E -MN 180 514F 1 339,-0.6 339,-2.8 -2,-0.5 2,-0.4 -0.847 5.5-175.9-104.4 139.4 12.0 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 -0.985 72.6 -8.4-136.7 124.1 11.1 22.2 48.3 177 177 A Q T 3 S- 0 0 108 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.907 130.0 -55.0 56.0 44.0 8.5 24.8 47.4 178 178 A N T 3 S+ 0 0 134 1,-0.2 2,-0.3 -3,-0.0 -1,-0.2 0.559 118.8 101.6 69.8 10.7 8.2 23.4 43.9 179 179 A H E < -M 176 0F 74 -3,-1.2 -3,-2.7 5,-0.0 2,-0.6 -0.942 60.5-142.4-128.2 150.0 11.9 23.7 43.1 180 180 A F E > -M 175 0F 53 -2,-0.3 3,-2.0 -5,-0.2 4,-0.2 -0.938 3.9-161.7-117.4 116.0 14.8 21.3 43.0 181 181 A A G > >S+ 0 0 6 -7,-0.7 6,-2.3 -2,-0.6 3,-1.3 0.836 95.5 61.0 -57.8 -35.0 18.2 22.3 44.2 182 182 A S G 3 5S+ 0 0 1 -8,-0.4 60,-2.0 1,-0.3 -1,-0.3 0.515 106.7 46.1 -72.7 -3.3 19.6 19.3 42.3 183 183 A R G < 5S+ 0 0 57 -3,-2.0 -1,-0.3 58,-0.2 61,-0.2 0.302 109.4 54.8-118.5 5.2 18.2 20.8 39.1 184 184 A E T < 5S- 0 0 33 -3,-1.3 -2,-0.2 -4,-0.2 57,-0.1 0.083 118.0 -89.4-129.9 26.9 19.4 24.4 39.6 185 185 A G T 5S+ 0 0 0 55,-1.9 -3,-0.1 -4,-0.1 56,-0.1 0.063 108.4 85.5 94.3 -26.1 23.2 24.2 40.2 186 186 A F S - 0 0 30 -2,-0.4 3,-0.7 1,-0.2 14,-0.1 -0.616 11.3-152.8 -77.3 126.0 19.8 -8.3 21.7 205 205 A V T 3 S+ 0 0 21 -2,-0.4 -1,-0.2 1,-0.2 564,-0.1 0.941 96.9 47.4 -61.5 -50.9 17.7 -8.4 18.5 206 206 A Q T 3 S+ 0 0 58 563,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.546 113.1 62.1 -69.3 -6.6 20.7 -8.4 16.1 207 207 A E S < S- 0 0 52 -3,-0.7 2,-0.3 2,-0.0 -3,-0.0 -0.961 81.4-126.5-126.3 141.3 22.3 -11.1 18.3 208 208 A N - 0 0 54 -2,-0.4 2,-1.9 1,-0.1 -3,-0.1 -0.637 21.2-126.3 -84.8 138.9 21.2 -14.7 19.1 209 209 A K S S- 0 0 11 -2,-0.3 3,-0.5 1,-0.2 -1,-0.1 -0.561 87.9 -46.4 -83.8 75.8 21.0 -15.7 22.8 210 210 A G S S- 0 0 53 -2,-1.9 -1,-0.2 1,-0.2 -2,-0.0 0.503 94.7 -93.7 72.2 3.7 23.3 -18.7 22.4 211 211 A A S S+ 0 0 34 1,-0.1 2,-0.2 2,-0.0 -1,-0.2 0.962 87.5 129.0 53.6 64.5 21.0 -19.3 19.4 212 212 A S > - 0 0 30 -3,-0.5 3,-1.2 3,-0.1 -1,-0.1 -0.725 33.5-179.4-152.3 96.7 18.5 -21.6 21.0 213 213 A I T 3 S+ 0 0 27 1,-0.3 4,-0.1 -2,-0.2 -1,-0.1 0.665 90.5 52.3 -68.5 -18.9 14.7 -21.0 20.6 214 214 A F T 3 S+ 0 0 83 540,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.470 107.4 63.4 -95.9 -3.1 13.9 -24.0 22.7 215 215 A N S < S- 0 0 66 -3,-1.2 2,-0.2 1,-0.1 -3,-0.1 -0.621 105.1 -76.3-111.8 172.5 16.2 -22.9 25.5 216 216 A R - 0 0 97 -2,-0.2 2,-0.3 197,-0.2 198,-0.1 -0.525 54.0-155.7 -70.5 134.2 16.1 -19.8 27.7 217 217 A R + 0 0 64 -2,-0.2 2,-0.1 196,-0.1 -7,-0.1 -0.759 41.0 38.0-113.7 160.6 17.2 -16.7 25.8 218 218 A G S S- 0 0 0 -2,-0.3 195,-2.2 -14,-0.1 196,-0.4 -0.338 72.0 -89.1 99.4 177.4 18.6 -13.4 26.8 219 219 A Y E -QR 202 412H 23 -17,-3.1 -17,-2.4 193,-0.2 2,-0.3 -0.951 26.6-132.1-130.6 148.5 21.1 -12.1 29.4 220 220 A F E -Q 201 0H 0 191,-2.3 -19,-0.2 -2,-0.3 147,-0.2 -0.734 32.4-104.2-100.9 153.4 20.6 -11.0 33.0 221 221 A S - 0 0 8 -21,-2.1 -22,-0.1 -2,-0.3 147,-0.1 -0.369 19.2-119.6 -79.2 153.3 22.1 -7.8 34.4 222 222 A D >> - 0 0 0 145,-0.4 4,-1.7 1,-0.1 3,-1.7 -0.819 21.9-143.8 -89.1 113.7 25.1 -7.3 36.6 223 223 A P H 3> S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.718 97.9 64.0 -52.0 -22.2 23.6 -5.5 39.7 224 224 A A H 3> S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.871 104.6 44.4 -70.8 -36.2 26.8 -3.5 40.0 225 225 A L H <> S+ 0 0 6 -3,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.874 111.2 54.1 -73.8 -36.8 26.2 -1.8 36.6 226 226 A I H X S+ 0 0 20 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.906 111.2 46.5 -61.6 -40.7 22.5 -1.3 37.6 227 227 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.2 -2,-0.2 0.905 110.4 51.5 -68.6 -41.8 23.8 0.5 40.7 228 228 A M H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.848 105.0 57.3 -65.6 -31.0 26.3 2.5 38.7 229 229 A H H X S+ 0 0 22 -4,-2.3 4,-1.3 2,-0.2 3,-0.4 0.953 111.4 42.5 -61.5 -48.2 23.5 3.6 36.4 230 230 A E H X S+ 0 0 14 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.899 109.4 57.9 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