==== 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 1S0C . 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) . 54072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 858 66.7 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 . 232 18.0 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 . 1 0.1 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 . 120 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 128 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 301 23.4 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 1 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 7 5 3 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 0 138 0, 0.0 2,-0.5 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0 165.9 41.0 6.3 47.1 2 2 A V - 0 0 7 97,-0.1 2,-0.6 37,-0.0 107,-0.0 -0.956 360.0-150.9-117.7 129.8 37.6 5.2 48.4 3 3 A T - 0 0 107 -2,-0.5 2,-0.7 37,-0.0 37,-0.3 -0.867 3.6-156.8-102.4 122.4 37.1 3.3 51.7 4 4 A I - 0 0 12 -2,-0.6 35,-0.2 35,-0.1 34,-0.1 -0.870 20.4-138.1 -97.8 115.0 34.1 1.0 52.0 5 5 A N - 0 0 41 33,-2.3 2,-0.4 -2,-0.7 31,-0.0 -0.255 10.4-137.3 -69.9 159.9 33.3 0.5 55.6 6 6 A N + 0 0 128 2,-0.0 2,-0.3 86,-0.0 -1,-0.0 -0.921 35.2 136.8-119.9 145.6 32.3 -2.9 57.1 7 7 A F - 0 0 13 -2,-0.4 2,-0.3 78,-0.1 29,-0.0 -0.960 40.8-121.6-175.8 162.3 29.6 -3.7 59.6 8 8 A N > - 0 0 84 -2,-0.3 3,-1.7 1,-0.1 77,-0.0 -0.852 32.2-114.8-114.1 154.0 26.8 -6.1 60.4 9 9 A Y T 3 S+ 0 0 22 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.871 115.0 51.9 -55.7 -40.6 23.1 -5.2 60.8 10 10 A N T 3 S+ 0 0 115 71,-0.0 -1,-0.3 -3,-0.0 3,-0.1 0.493 80.2 121.7 -78.2 -2.8 23.1 -6.0 64.5 11 11 A D S < S- 0 0 47 -3,-1.7 3,-0.1 1,-0.1 -4,-0.0 -0.258 73.6 -92.5 -57.7 149.6 26.2 -3.9 65.3 12 12 A P - 0 0 103 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.263 35.5-105.3 -66.4 149.2 25.5 -1.2 68.0 13 13 A I + 0 0 73 1,-0.1 6,-0.2 -3,-0.1 21,-0.0 -0.602 37.7 175.9 -72.6 128.2 24.4 2.3 67.1 14 14 A D - 0 0 83 4,-1.7 5,-0.2 -2,-0.4 -1,-0.1 0.308 42.0-123.0-118.2 7.4 27.4 4.5 67.8 15 15 A N S S+ 0 0 54 3,-1.6 4,-0.2 1,-0.2 -2,-0.1 0.570 98.9 64.7 62.1 11.4 25.9 7.8 66.5 16 16 A N S S+ 0 0 77 2,-0.5 -1,-0.2 3,-0.0 3,-0.1 0.638 119.5 0.3-123.0 -71.4 28.8 8.1 64.1 17 17 A N S S+ 0 0 48 1,-0.3 20,-2.9 19,-0.1 2,-0.4 0.576 136.1 44.3-100.2 -14.1 28.9 5.4 61.4 18 18 A I E S+A 36 0A 9 18,-0.2 -4,-1.7 -6,-0.0 -3,-1.6 -0.970 81.7 153.7-132.8 113.8 25.8 3.6 62.6 19 19 A I E -A 35 0A 0 16,-2.4 16,-2.5 -2,-0.4 2,-0.7 -0.711 51.8-109.4-133.9-179.7 22.9 5.8 63.5 20 20 A M E -A 34 0A 27 120,-0.4 120,-3.0 14,-0.2 2,-0.2 -0.968 48.2-165.1-114.8 104.8 19.1 6.3 63.8 21 21 A M E -AB 33 139A 0 12,-3.0 12,-2.8 -2,-0.7 118,-0.2 -0.632 24.5-140.7 -97.4 153.4 18.3 8.6 61.0 22 22 A E E - B 0 138A 5 116,-2.7 116,-0.6 -2,-0.2 10,-0.1 -0.894 32.9-135.5-110.1 95.7 15.2 10.7 60.2 23 23 A P > - 0 0 2 0, 0.0 3,-2.1 0, 0.0 5,-0.5 -0.166 17.6-113.2 -52.3 145.2 14.8 10.3 56.4 24 24 A P G > S+ 0 0 12 0, 0.0 3,-1.1 0, 0.0 109,-0.1 0.803 114.3 53.9 -49.4 -40.8 14.0 13.5 54.5 25 25 A F G 3 S+ 0 0 9 1,-0.2 27,-0.1 2,-0.1 488,-0.1 0.447 88.6 79.2 -80.7 3.7 10.5 12.4 53.5 26 26 A A G X S- 0 0 14 -3,-2.1 3,-1.9 25,-0.1 -1,-0.2 0.527 92.0-138.9 -85.3 -5.6 9.5 11.7 57.1 27 27 A R T < - 0 0 112 -3,-1.1 484,-0.2 1,-0.3 -2,-0.1 0.791 62.5 -64.4 53.3 29.6 9.0 15.4 57.6 28 28 A G T 3 S+ 0 0 27 -5,-0.5 -1,-0.3 1,-0.2 2,-0.3 0.754 116.7 96.6 68.2 24.3 10.6 15.1 61.0 29 29 A T < + 0 0 95 -3,-1.9 -1,-0.2 2,-0.1 2,-0.0 -0.865 59.2 29.9-136.7 170.6 7.9 12.8 62.4 30 30 A G S S- 0 0 66 -2,-0.3 -4,-0.0 -3,-0.1 -3,-0.0 -0.280 98.7 -21.5 75.9-165.5 7.3 9.1 62.8 31 31 A R - 0 0 134 1,-0.1 2,-0.2 -9,-0.0 -2,-0.1 -0.159 58.6-122.8 -77.5 170.8 10.0 6.5 63.4 32 32 A Y - 0 0 16 -10,-0.1 2,-0.4 108,-0.0 -10,-0.2 -0.649 21.1-127.5-106.1 165.0 13.7 6.7 62.7 33 33 A Y E -A 21 0A 35 -12,-2.8 -12,-3.0 -2,-0.2 2,-0.5 -0.961 17.1-120.2-122.3 131.5 15.7 4.2 60.5 34 34 A K E -A 20 0A 33 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.548 43.7-171.8 -66.3 115.8 18.9 2.4 61.5 35 35 A A E -A 19 0A 0 -16,-2.5 -16,-2.4 -2,-0.5 2,-0.4 -0.901 15.8-151.6-118.3 147.2 21.3 3.7 58.9 36 36 A F E -AC 18 44A 0 8,-2.5 8,-2.8 -2,-0.4 2,-1.1 -0.956 15.8-133.3-120.2 129.2 24.9 2.6 58.0 37 37 A K E + C 0 43A 12 -20,-2.9 6,-0.2 -2,-0.4 -32,-0.2 -0.687 23.4 178.8 -82.8 101.2 27.6 4.8 56.5 38 38 A I E S- 0 0 0 4,-1.1 -33,-2.3 -2,-1.1 2,-0.3 0.765 72.4 -15.6 -74.2 -25.6 29.0 2.7 53.7 39 39 A T E > S- C 0 42A 2 3,-1.3 3,-2.3 -35,-0.2 -1,-0.2 -0.935 103.2 -51.6-164.1 168.0 31.5 5.5 52.8 40 40 A D T 3 S+ 0 0 88 -2,-0.3 115,-0.1 1,-0.3 -2,-0.0 -0.193 125.4 0.0 -49.6 139.8 31.8 9.2 53.5 41 41 A R T 3 S+ 0 0 8 113,-0.2 116,-2.2 1,-0.1 115,-2.2 0.496 112.4 103.7 56.3 7.4 28.5 11.0 52.8 42 42 A I E < -Cd 39 157A 0 -3,-2.3 -3,-1.3 114,-0.2 -4,-1.1 -0.970 48.6-174.1-125.2 125.3 26.8 7.8 51.7 43 43 A W E -Cd 37 158A 0 114,-3.2 116,-3.1 -2,-0.5 2,-0.5 -0.873 13.9-152.9-118.6 149.5 24.3 5.8 53.8 44 44 A I E -Cd 36 159A 0 -8,-2.8 -8,-2.5 -2,-0.3 116,-0.2 -0.974 6.3-172.8-119.3 128.0 22.5 2.5 53.4 45 45 A I E - d 0 160A 0 114,-2.9 2,-2.6 -2,-0.5 116,-0.5 -0.930 15.7-151.5-119.6 102.3 19.1 1.9 55.1 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.310 60.8 97.9 -73.0 60.5 18.3 -1.8 54.6 47 47 A E S S- 0 0 49 -2,-2.6 114,-3.0 114,-0.0 -2,-0.1 -0.955 82.1 -84.0-142.8 160.8 14.5 -1.3 54.7 48 48 A R - 0 0 27 -2,-0.3 2,-0.8 30,-0.2 115,-0.2 -0.296 42.2-117.5 -63.9 148.1 11.7 -1.0 52.2 49 49 A Y + 0 0 0 113,-1.9 -1,-0.1 112,-0.2 144,-0.0 -0.832 43.8 164.0 -88.8 113.0 11.1 2.5 50.7 50 50 A T > + 0 0 61 -2,-0.8 3,-2.4 113,-0.1 2,-0.3 0.516 23.9 127.6-110.1 -8.6 7.6 3.3 51.8 51 51 A F T 3 S+ 0 0 18 1,-0.3 3,-0.1 466,-0.1 -25,-0.1 -0.316 87.5 0.5 -58.8 113.3 7.5 7.1 51.2 52 52 A G T 3 S+ 0 0 23 -2,-0.3 466,-2.6 1,-0.2 2,-0.4 0.463 108.5 111.7 89.6 2.5 4.4 7.9 49.1 53 53 A Y < - 0 0 29 -3,-2.4 -1,-0.2 464,-0.1 466,-0.1 -0.896 66.8-123.3-115.2 140.9 3.2 4.3 48.9 54 54 A K > - 0 0 94 -2,-0.4 3,-1.2 464,-0.3 4,-0.3 -0.553 25.5-125.3 -75.7 140.0 0.1 2.6 50.3 55 55 A P G > S+ 0 0 106 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.872 110.3 52.8 -53.3 -41.8 1.0 -0.5 52.5 56 56 A E G > S+ 0 0 108 1,-0.3 3,-2.0 2,-0.2 -2,-0.0 0.733 92.2 75.3 -68.7 -21.0 -1.3 -2.8 50.5 57 57 A D G < S+ 0 0 17 -3,-1.2 -1,-0.3 1,-0.3 4,-0.1 0.604 78.4 73.8 -68.5 -8.3 0.4 -1.7 47.3 58 58 A F G < S+ 0 0 18 -3,-1.4 2,-0.3 -4,-0.3 16,-0.3 0.561 85.7 81.2 -78.3 -9.3 3.3 -3.9 48.2 59 59 A N S < S- 0 0 82 -3,-2.0 2,-0.1 15,-0.1 15,-0.1 -0.758 98.1-102.5 -96.7 144.6 1.1 -6.8 47.3 60 60 A K + 0 0 88 -2,-0.3 2,-0.2 13,-0.1 -2,-0.1 -0.438 56.2 166.8 -62.4 134.7 0.7 -7.8 43.7 61 61 A S - 0 0 44 2,-0.5 -1,-0.0 -4,-0.1 12,-0.0 -0.655 54.0 -84.3-135.9-166.3 -2.7 -6.5 42.5 62 62 A S S S+ 0 0 108 -2,-0.2 461,-2.0 367,-0.1 462,-0.3 0.294 106.9 72.6 -88.9 10.4 -4.7 -5.9 39.3 63 63 A G E -I 522 0B 6 459,-0.2 -2,-0.5 460,-0.1 2,-0.3 -0.668 65.1-153.8-118.0 174.0 -2.9 -2.6 39.0 64 64 A I E -I 521 0B 0 457,-2.3 457,-2.5 -2,-0.2 3,-0.1 -0.967 16.1-147.4-144.0 157.6 0.6 -1.4 38.1 65 65 A F S S+ 0 0 31 -2,-0.3 2,-0.5 1,-0.3 454,-0.1 0.852 89.4 36.0 -91.7 -43.7 2.8 1.6 38.8 66 66 A N > - 0 0 39 3,-0.2 3,-1.0 1,-0.1 365,-0.3 -0.948 65.7-150.2-118.0 129.0 4.7 1.7 35.5 67 67 A R T 3 S+ 0 0 42 -2,-0.5 381,-0.2 1,-0.2 364,-0.1 0.645 95.3 49.1 -68.5 -16.6 3.2 0.9 32.1 68 68 A D T 3 S+ 0 0 22 380,-0.1 2,-0.4 362,-0.1 -1,-0.2 -0.001 94.7 81.5-116.0 31.8 6.5 -0.3 30.7 69 69 A V S < S- 0 0 32 -3,-1.0 2,-1.5 360,-0.0 362,-0.3 -0.997 71.6-131.8-140.8 134.9 7.8 -2.7 33.3 70 70 A C - 0 0 10 -2,-0.4 2,-0.4 307,-0.4 360,-0.2 -0.722 45.0-148.5 -81.2 93.7 7.1 -6.3 34.1 71 71 A E E -J 429 0C 0 358,-2.1 358,-2.0 -2,-1.5 2,-0.5 -0.542 12.8-156.5 -77.0 123.0 6.7 -5.5 37.8 72 72 A Y E -J 428 0C 19 -2,-0.4 94,-2.1 356,-0.2 2,-0.4 -0.839 9.6-162.4-100.1 129.8 7.7 -8.1 40.5 73 73 A Y B +K 165 0D 2 354,-2.0 92,-0.1 -2,-0.5 -13,-0.1 -0.900 22.2 154.4-113.6 140.5 6.0 -7.8 43.9 74 74 A D > - 0 0 32 90,-0.6 3,-1.2 -2,-0.4 -15,-0.1 -0.611 17.0-172.8-164.8 94.5 7.2 -9.4 47.2 75 75 A P T 3 S+ 0 0 52 0, 0.0 -27,-0.1 0, 0.0 -16,-0.1 0.684 83.4 62.8 -66.1 -19.0 6.2 -7.7 50.5 76 76 A D T > S+ 0 0 90 2,-0.1 3,-2.2 3,-0.0 4,-0.1 0.608 70.2 118.4 -83.9 -12.0 8.4 -10.0 52.6 77 77 A Y T < S+ 0 0 26 -3,-1.2 -29,-0.1 1,-0.3 -3,-0.1 -0.349 90.2 5.5 -56.3 129.7 11.6 -8.9 51.0 78 78 A L T 3 S+ 0 0 8 1,-0.1 -1,-0.3 -31,-0.1 -30,-0.2 0.694 89.9 131.6 67.8 22.6 13.7 -7.4 53.8 79 79 A N < + 0 0 78 -3,-2.2 2,-0.3 -32,-0.1 -2,-0.1 0.361 60.9 53.7 -88.4 7.6 11.2 -8.4 56.5 80 80 A T S > S- 0 0 59 -4,-0.1 4,-2.5 1,-0.1 5,-0.2 -0.963 83.7-117.5-137.8 157.0 13.8 -9.9 58.9 81 81 A N H > S+ 0 0 83 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.918 116.9 52.1 -56.8 -46.3 17.1 -8.8 60.5 82 82 A D H > S+ 0 0 109 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.861 109.3 50.5 -60.3 -35.5 19.0 -11.5 58.7 83 83 A K H > S+ 0 0 79 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.913 109.4 51.1 -67.8 -41.3 17.5 -10.3 55.4 84 84 A K H X S+ 0 0 26 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.909 109.8 50.0 -62.6 -39.9 18.5 -6.8 56.3 85 85 A N H X S+ 0 0 36 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.849 107.5 53.1 -67.8 -34.2 22.1 -8.0 57.0 86 86 A I H X S+ 0 0 64 -4,-1.8 4,-2.1 -5,-0.2 -1,-0.2 0.911 107.0 53.1 -67.1 -39.0 22.3 -9.8 53.7 87 87 A F H X S+ 0 0 1 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.949 110.2 48.6 -57.8 -49.7 21.2 -6.6 51.9 88 88 A L H X S+ 0 0 1 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.918 111.4 46.8 -56.8 -50.8 24.1 -4.7 53.7 89 89 A Q H X S+ 0 0 49 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.861 113.3 51.2 -62.4 -35.0 26.8 -7.2 52.9 90 90 A T H X S+ 0 0 2 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.945 109.6 48.1 -68.6 -46.5 25.5 -7.3 49.3 91 91 A M H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.917 111.0 52.6 -59.0 -42.2 25.7 -3.4 49.0 92 92 A I H X S+ 0 0 8 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.912 110.5 47.8 -59.0 -42.4 29.2 -3.6 50.5 93 93 A K H X S+ 0 0 20 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.883 110.3 51.0 -67.3 -39.5 30.2 -6.1 47.8 94 94 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.899 109.2 51.4 -65.6 -39.8 28.7 -4.1 45.0 95 95 A F H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.907 109.5 50.1 -64.7 -38.7 30.5 -1.0 46.1 96 96 A N H X S+ 0 0 38 -4,-1.9 4,-1.0 2,-0.2 -1,-0.2 0.907 110.4 49.4 -66.2 -39.2 33.8 -2.9 46.2 97 97 A R H >< S+ 0 0 1 -4,-2.2 3,-0.6 1,-0.2 4,-0.2 0.937 110.4 52.9 -62.7 -43.0 33.1 -4.2 42.7 98 98 A I H >< S+ 0 0 0 -4,-2.7 3,-0.8 1,-0.3 7,-0.2 0.907 113.0 41.0 -59.6 -45.2 32.4 -0.6 41.6 99 99 A K H 3< S+ 0 0 58 -4,-2.4 -1,-0.3 1,-0.2 6,-0.2 0.582 88.8 94.1 -82.3 -4.9 35.7 0.7 43.0 100 100 A S T << S+ 0 0 47 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.614 89.8 45.3 -60.5 -12.2 37.6 -2.3 41.7 101 101 A K S X> S- 0 0 62 -3,-0.8 4,-2.6 -4,-0.2 3,-0.6 -0.989 89.3-117.9-134.2 145.7 38.3 -0.2 38.6 102 102 A P H 3> S+ 0 0 76 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.855 111.8 54.1 -44.0 -50.0 39.5 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 0.896 113.4 41.5 -57.1 -44.6 36.4 4.6 36.3 104 104 A G H <> S+ 0 0 0 -3,-0.6 4,-2.3 -6,-0.2 -5,-0.2 0.884 112.9 52.9 -72.3 -39.4 34.1 3.3 39.0 105 105 A E H X S+ 0 0 48 -4,-2.6 4,-2.6 -7,-0.2 -2,-0.2 0.902 109.9 50.3 -62.4 -37.7 36.2 4.5 41.9 106 106 A K H X S+ 0 0 24 -4,-2.7 4,-2.5 -5,-0.3 -1,-0.2 0.840 106.1 54.7 -69.3 -32.8 36.2 7.9 40.2 107 107 A L H X S+ 0 0 0 -4,-1.4 4,-2.1 -5,-0.2 -2,-0.2 0.946 112.3 44.5 -63.9 -45.4 32.4 7.8 39.9 108 108 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.913 112.8 50.7 -63.8 -44.0 32.3 7.2 43.7 109 109 A E H X S+ 0 0 26 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.890 109.7 50.2 -62.4 -40.7 34.9 9.9 44.5 110 110 A M H X S+ 0 0 6 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.939 113.5 47.0 -62.4 -44.4 33.0 12.5 42.4 111 111 A I H < S+ 0 0 0 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.884 112.0 48.6 -64.5 -42.1 29.8 11.5 44.3 112 112 A I H < S+ 0 0 12 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.898 118.5 40.2 -65.5 -40.5 31.4 11.6 47.7 113 113 A N H < S+ 0 0 29 -4,-2.2 2,-1.6 -5,-0.2 -1,-0.2 0.586 91.5 89.0 -85.7 -11.3 33.0 15.0 47.1 114 114 A G < + 0 0 0 -4,-1.3 -1,-0.2 -5,-0.2 3,-0.1 -0.272 64.2 177.1 -83.3 52.3 30.0 16.5 45.2 115 115 A I - 0 0 5 -2,-1.6 41,-0.1 1,-0.1 3,-0.1 -0.233 35.7-100.6 -57.6 140.7 28.5 17.9 48.5 116 116 A P - 0 0 8 0, 0.0 71,-0.2 0, 0.0 -1,-0.1 -0.311 40.7-100.9 -63.1 144.9 25.3 19.9 48.0 117 117 A Y - 0 0 0 69,-2.2 2,-1.9 121,-0.2 69,-0.1 -0.330 41.1-105.7 -60.0 150.3 25.7 23.7 48.2 118 118 A L S S+ 0 0 3 -3,-0.1 11,-2.3 70,-0.0 2,-0.3 -0.545 91.9 4.4 -82.6 77.8 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 -0.857 70.2-124.2 141.2-176.6 21.3 26.4 50.5 120 120 A D > - 0 0 8 -2,-0.3 3,-1.5 66,-0.1 68,-0.0 -0.737 53.3 -55.1-146.4-163.5 18.9 26.7 47.5 121 121 A R T 3 S+ 0 0 125 1,-0.3 4,-0.1 -2,-0.2 59,-0.0 0.761 128.8 55.4 -55.3 -29.5 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 0.721 87.3 97.8 -77.6 -21.2 15.4 30.9 48.4 123 123 A V S < S- 0 0 7 -3,-1.5 6,-0.0 1,-0.1 -4,-0.0 -0.490 83.5-109.3 -74.2 133.7 18.7 31.5 50.2 124 124 A P > - 0 0 60 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.246 26.9-116.3 -58.5 147.3 20.2 35.0 50.0 125 125 A L T 3 S+ 0 0 62 1,-0.3 179,-0.2 -4,-0.1 -2,-0.1 0.821 113.9 55.4 -55.7 -33.1 23.3 35.2 47.9 126 126 A E T 3 S+ 0 0 96 179,-0.2 180,-2.8 180,-0.1 181,-1.7 0.379 102.5 73.7 -84.7 6.6 25.4 36.3 50.9 127 127 A E E < -l 307 0E 54 -3,-2.1 2,-0.5 178,-0.2 181,-0.2 -0.885 58.2-151.6-130.2 157.7 24.4 33.2 53.0 128 128 A F E -l 308 0E 0 179,-2.0 181,-0.7 -2,-0.3 182,-0.7 -0.973 23.1-170.6-113.3 127.0 24.9 29.5 53.6 129 129 A N + 0 0 39 -11,-2.3 3,-0.1 -2,-0.5 -6,-0.1 -0.960 16.5 175.9-127.6 113.6 21.8 28.0 55.1 130 130 A T + 0 0 1 -2,-0.5 2,-1.6 1,-0.2 6,-0.4 0.556 60.6 93.9 -89.6 -10.8 22.1 24.4 56.3 131 131 A N + 0 0 38 4,-0.1 2,-0.3 -13,-0.1 -1,-0.2 -0.282 62.8 97.4 -83.5 53.6 18.6 24.4 57.8 132 132 A I S >> S- 0 0 3 -2,-1.6 4,-2.0 -3,-0.1 3,-2.0 -0.983 81.1-115.5-138.1 148.1 16.8 22.9 54.7 133 133 A A T 34 S+ 0 0 2 379,-0.5 380,-0.1 -2,-0.3 378,-0.1 0.585 111.4 58.2 -58.3 -15.5 15.7 19.3 54.0 134 134 A S T 34 S+ 0 0 1 54,-0.1 55,-2.3 40,-0.1 -1,-0.3 0.460 115.8 32.2 -94.5 -3.1 18.1 19.0 51.0 135 135 A V T <4 S+ 0 0 4 -3,-2.0 20,-0.9 1,-0.3 2,-0.4 0.737 117.8 39.6-116.7 -48.8 21.2 19.8 53.0 136 136 A T E < - E 0 154A 1 -4,-2.0 2,-0.4 -6,-0.4 -1,-0.3 -0.871 53.8-178.4-114.1 140.4 20.8 18.4 56.5 137 137 A V E - E 0 153A 2 16,-2.2 16,-1.7 -2,-0.4 2,-0.2 -0.980 27.2-120.1-131.4 143.5 19.2 15.2 57.7 138 138 A N E -BE 22 152A 2 -116,-0.6 -116,-2.7 -2,-0.4 2,-0.4 -0.596 15.6-161.9 -95.1 150.2 18.9 14.3 61.4 139 139 A K E -BE 21 151A 6 12,-2.8 12,-2.6 -118,-0.2 2,-0.5 -0.927 24.0-125.6-120.1 144.4 20.2 11.4 63.5 140 140 A L E + E 0 150A 7 -120,-3.0 -120,-0.4 -2,-0.4 10,-0.3 -0.826 29.4 172.1 -94.6 125.4 18.7 10.6 66.9 141 141 A I + 0 0 36 8,-2.5 9,-0.2 -2,-0.5 -1,-0.2 0.865 46.2 97.4 -95.9 -48.8 21.3 10.5 69.8 142 142 A S S S- 0 0 9 7,-1.6 4,-0.2 1,-0.1 3,-0.1 0.202 87.6 -76.6 -40.3 158.6 19.0 10.1 72.8 143 143 A N > - 0 0 97 1,-0.1 3,-1.0 2,-0.1 5,-0.2 -0.094 67.1 -72.2 -56.5 156.3 18.2 6.8 74.4 144 144 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.190 117.4 27.9 -54.9 138.6 15.7 4.4 72.8 145 145 A G T 3 S+ 0 0 82 -3,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.578 108.3 81.3 86.6 11.4 12.0 5.3 72.9 146 146 A E < - 0 0 73 -3,-1.0 3,-0.5 -4,-0.2 -1,-0.1 -0.913 54.8-163.3-155.0 123.5 12.7 9.1 73.1 147 147 A V + 0 0 74 -2,-0.3 -6,-0.1 1,-0.2 3,-0.1 0.029 55.3 125.5 -89.8 25.8 13.5 11.7 70.5 148 148 A E S S+ 0 0 107 -5,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.818 70.9 35.2 -55.4 -36.0 14.7 14.0 73.3 149 149 A R + 0 0 137 -3,-0.5 -8,-2.5 -6,-0.1 -7,-1.6 -0.970 66.7 166.2-130.3 126.8 18.1 14.6 71.6 150 150 A K E -E 140 0A 78 -2,-0.4 2,-0.3 -10,-0.3 357,-0.3 -0.958 16.0-155.8-136.2 154.9 19.1 14.8 67.9 151 151 A K E -E 139 0A 105 -12,-2.6 -12,-2.8 -2,-0.3 2,-0.2 -0.956 18.0-124.8-128.8 147.0 22.1 15.9 65.9 152 152 A G E -EF 138 505A 0 353,-1.3 353,-2.1 -2,-0.3 2,-0.3 -0.583 24.9-177.3 -92.7 152.2 22.4 17.2 62.3 153 153 A I E -EF 137 504A 0 -16,-1.7 -16,-2.2 351,-0.2 2,-0.3 -0.997 25.4-125.5-145.7 148.8 24.6 15.8 59.5 154 154 A F E +E 136 0A 10 349,-2.1 2,-0.3 -2,-0.3 -113,-0.2 -0.706 36.2 176.4 -88.4 145.8 25.4 16.6 55.9 155 155 A A - 0 0 1 -20,-0.9 -113,-0.1 -2,-0.3 3,-0.1 -0.979 29.2-165.5-148.4 157.7 24.8 13.8 53.5 156 156 A N S S+ 0 0 0 -115,-2.2 34,-2.5 1,-0.3 2,-0.3 0.718 76.2 17.6-112.6 -38.9 25.0 13.2 49.7 157 157 A L E -dg 42 190A 0 -116,-2.2 -114,-3.2 32,-0.2 2,-0.5 -0.989 49.0-171.8-146.3 134.9 23.2 9.9 49.2 158 158 A I E -dg 43 191A 0 32,-2.4 34,-1.7 -2,-0.3 2,-0.6 -0.977 14.7-161.2-123.7 114.8 20.8 7.6 51.1 159 159 A I E -dg 44 192A 0 -116,-3.1 -114,-2.9 -2,-0.5 34,-0.2 -0.874 11.3-176.4-102.9 118.7 20.1 4.2 49.5 160 160 A F E -dg 45 193A 0 32,-3.5 34,-1.7 -2,-0.6 -112,-0.2 -0.455 31.7 -97.8-100.0 177.1 17.0 2.4 50.7 161 161 A G - 0 0 0 -114,-3.0 -112,-0.2 -116,-0.5 34,-0.2 -0.264 64.6 -61.5 -82.2-178.6 15.7 -1.0 49.8 162 162 A P - 0 0 1 0, 0.0 -113,-1.9 0, 0.0 -1,-0.2 -0.080 42.6-131.0 -66.8 162.7 13.0 -1.3 47.1 163 163 A G - 0 0 1 2,-0.6 -113,-0.1 5,-0.3 5,-0.1 -0.035 63.5 -54.3 -89.5-157.7 9.6 0.1 47.0 164 164 A P S S+ 0 0 2 0, 0.0 2,-0.8 0, 0.0 -90,-0.6 0.873 132.0 59.0 -49.2 -44.4 6.5 -2.0 46.1 165 165 A V B > S-K 73 0D 6 1,-0.2 3,-1.4 3,-0.1 -2,-0.6 -0.801 73.1-161.1 -93.1 110.8 8.1 -3.1 42.8 166 166 A L T 3 S+ 0 0 0 -94,-2.1 -1,-0.2 -2,-0.8 32,-0.1 0.880 87.7 47.0 -59.1 -43.8 11.4 -4.8 43.5 167 167 A N T 3 S+ 0 0 28 -95,-0.4 2,-0.9 1,-0.2 -1,-0.3 0.324 88.4 93.2 -84.0 9.1 12.9 -4.5 40.0 168 168 A E < - 0 0 39 -3,-1.4 -5,-0.3 -96,-0.2 -1,-0.2 -0.632 58.7-175.4-103.1 76.1 12.0 -0.8 39.7 169 169 A N + 0 0 34 -2,-0.9 2,-0.3 26,-0.1 25,-0.2 -0.428 7.7 178.5 -69.7 141.1 15.2 1.0 40.9 170 170 A E E -H 193 0A 75 23,-1.9 23,-2.4 -2,-0.1 2,-0.5 -0.996 29.4-143.8-151.6 144.9 14.9 4.8 41.1 171 171 A T E -H 192 0A 13 -2,-0.3 2,-0.4 21,-0.2 21,-0.3 -0.936 27.1-164.7-107.2 120.6 17.0 7.8 42.1 172 172 A I E -H 191 0A 9 19,-2.6 19,-2.5 -2,-0.5 2,-0.2 -0.868 4.8-154.8-111.9 140.5 14.9 10.5 43.8 173 173 A D - 0 0 12 -2,-0.4 2,-0.6 17,-0.2 17,-0.1 -0.679 25.0-104.4-109.3 165.8 15.7 14.2 44.4 174 174 A I - 0 0 5 15,-0.4 7,-0.6 -2,-0.2 2,-0.4 -0.800 30.8-170.2 -96.4 120.6 14.4 16.6 47.0 175 175 A G E -MN 180 514F 1 -2,-0.6 339,-2.9 339,-0.5 2,-0.4 -0.890 3.3-176.3-108.6 138.5 11.9 19.2 46.0 176 176 A I E > S-M 179 0F 8 3,-2.5 3,-1.4 -2,-0.4 337,-0.1 -0.996 71.9 -4.6-135.8 127.8 10.9 22.0 48.4 177 177 A Q T 3 S- 0 0 107 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.899 131.3 -55.6 56.4 41.7 8.3 24.7 47.6 178 178 A N T 3 S+ 0 0 130 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.524 118.3 102.8 71.6 7.4 7.9 23.2 44.1 179 179 A H E < -M 176 0F 72 -3,-1.4 -3,-2.5 5,-0.0 2,-0.5 -0.865 60.2-141.2-123.7 158.8 11.6 23.6 43.2 180 180 A F E > -M 175 0F 53 -2,-0.3 3,-2.5 -5,-0.2 4,-0.4 -0.917 5.0-165.3-124.6 108.6 14.6 21.3 43.1 181 181 A A G > >S+ 0 0 5 -7,-0.6 6,-2.3 -2,-0.5 3,-1.2 0.842 95.2 60.2 -54.1 -35.9 18.0 22.4 44.3 182 182 A S G 3 5S+ 0 0 0 -8,-0.4 60,-1.7 1,-0.2 -1,-0.3 0.570 107.2 46.0 -71.4 -7.1 19.5 19.4 42.4 183 183 A R G < 5S+ 0 0 60 -3,-2.5 -1,-0.2 58,-0.2 -2,-0.2 0.358 109.1 55.3-113.7 2.2 18.1 20.8 39.2 184 184 A E T < 5S- 0 0 36 -3,-1.2 -2,-0.1 -4,-0.4 57,-0.1 0.044 119.3 -88.2-127.4 29.2 19.2 24.4 39.7 185 185 A G T 5S+ 0 0 0 55,-1.8 -3,-0.1 -3,-0.1 56,-0.1 0.093 109.3 85.0 92.6 -24.0 23.0 24.2 40.3 186 186 A F S - 0 0 38 -2,-0.3 3,-0.5 1,-0.1 5,-0.1 -0.576 9.9-153.8 -78.3 133.0 19.7 -8.2 21.4 205 205 A V T 3 S+ 0 0 19 -2,-0.3 -1,-0.1 1,-0.2 564,-0.1 0.971 97.1 50.2 -66.9 -56.4 17.7 -8.3 18.2 206 206 A Q T 3 S+ 0 0 58 563,-0.1 -1,-0.2 2,-0.0 2,-0.1 0.478 119.7 45.8 -62.4 -1.3 20.6 -8.1 15.8 207 207 A E S < S- 0 0 55 -3,-0.5 2,-0.3 558,-0.0 -4,-0.0 -0.401 81.5-117.5-123.5-160.5 22.1 -11.0 17.9 208 208 A N - 0 0 48 -2,-0.1 2,-2.3 3,-0.0 -3,-0.1 -0.974 19.7-123.3-151.2 133.7 21.0 -14.3 19.4 209 209 A K S > S- 0 0 13 -2,-0.3 3,-0.5 1,-0.3 6,-0.1 -0.464 95.7 -44.9 -76.9 72.9 20.8 -15.6 23.0 210 210 A G T 3 S- 0 0 47 -2,-2.3 -1,-0.3 1,-0.2 3,-0.1 0.542 93.1 -91.3 75.1 9.0 23.2 -18.6 22.4 211 211 A A T 3 S+ 0 0 42 1,-0.1 2,-0.3 2,-0.0 -1,-0.2 0.942 92.6 128.5 50.9 55.4 21.1 -19.1 19.2 212 212 A S X + 0 0 25 -3,-0.5 3,-0.6 1,-0.1 -1,-0.1 -0.768 31.2 175.5-144.3 93.3 18.7 -21.4 21.0 213 213 A I T 3 S+ 0 0 22 -2,-0.3 -1,-0.1 1,-0.2 4,-0.1 0.976 84.9 51.0 -60.0 -59.9 14.9 -20.6 20.7 214 214 A F T 3 S+ 0 0 117 540,-0.2 -1,-0.2 2,-0.1 2,-0.2 0.617 109.6 67.6 -56.3 -12.5 13.7 -23.7 22.5 215 215 A N S < S- 0 0 65 -3,-0.6 2,-0.2 1,-0.1 199,-0.1 -0.479 107.0 -73.6-101.8 175.1 16.1 -22.8 25.3 216 216 A R - 0 0 100 -2,-0.2 2,-0.3 197,-0.2 198,-0.1 -0.491 56.0-159.4 -68.2 136.7 16.1 -19.8 27.7 217 217 A R + 0 0 67 -2,-0.2 2,-0.1 196,-0.1 -7,-0.1 -0.833 38.8 39.8-120.9 160.6 17.1 -16.6 25.8 218 218 A G S S- 0 0 0 -2,-0.3 195,-2.2 -14,-0.1 196,-0.5 -0.354 72.0 -90.7 99.6 177.4 18.5 -13.3 26.8 219 219 A Y E -QR 202 412H 23 -17,-3.1 -17,-2.4 193,-0.2 2,-0.3 -0.961 26.4-132.3-131.6 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