==== 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 1G9C . 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) . 53469.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 872 67.8 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 . 123 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 131 10.2 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 5 2 2 0 1 1 2 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 . 11 15 6 7 6 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 0 137 0, 0.0 2,-0.4 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0-170.6 40.7 6.5 46.6 2 2 A V - 0 0 8 97,-0.1 2,-0.6 37,-0.0 107,-0.0 -0.858 360.0-151.7-105.9 133.7 37.3 5.3 47.8 3 3 A T - 0 0 97 -2,-0.4 2,-0.6 37,-0.0 37,-0.2 -0.896 2.5-159.7-107.2 120.7 36.7 3.4 51.0 4 4 A I - 0 0 13 -2,-0.6 35,-0.2 35,-0.1 34,-0.1 -0.870 19.9-141.9 -96.7 119.5 33.8 1.0 51.3 5 5 A N - 0 0 45 33,-2.4 2,-0.3 -2,-0.6 31,-0.0 -0.290 7.6-137.8 -77.7 165.5 33.0 0.4 55.0 6 6 A N + 0 0 121 -2,-0.0 2,-0.3 2,-0.0 31,-0.1 -0.926 33.6 136.6-125.5 149.6 31.9 -2.9 56.5 7 7 A F - 0 0 12 -2,-0.3 2,-0.3 78,-0.1 29,-0.0 -0.951 41.9-117.2-177.3 165.2 29.2 -3.7 59.0 8 8 A N > - 0 0 85 -2,-0.3 3,-2.4 1,-0.1 77,-0.0 -0.875 33.2-114.2-115.4 150.4 26.4 -6.1 59.8 9 9 A Y T 3 S+ 0 0 22 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.870 116.8 53.6 -51.7 -38.4 22.8 -5.0 60.1 10 10 A N T 3 S+ 0 0 116 71,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.414 79.1 123.1 -80.8 4.0 22.9 -5.8 63.8 11 11 A D S < S- 0 0 47 -3,-2.4 3,-0.1 1,-0.1 -4,-0.0 -0.308 72.4 -92.3 -62.6 148.8 25.9 -3.7 64.6 12 12 A P - 0 0 106 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.247 36.5-106.4 -64.1 150.0 25.3 -1.0 67.3 13 13 A I + 0 0 70 1,-0.1 6,-0.2 -3,-0.1 21,-0.0 -0.650 36.7 176.0 -76.5 123.2 24.2 2.5 66.5 14 14 A D - 0 0 78 4,-1.5 5,-0.2 -2,-0.5 -1,-0.1 0.337 41.8-124.4-111.2 5.7 27.2 4.8 67.0 15 15 A N S S+ 0 0 52 3,-1.6 4,-0.2 1,-0.1 -2,-0.1 0.674 98.5 64.2 59.9 18.5 25.5 8.0 65.9 16 16 A N S S+ 0 0 72 2,-0.5 3,-0.2 21,-0.0 -1,-0.1 0.550 118.8 1.9-129.5 -71.9 28.4 8.4 63.4 17 17 A N S S+ 0 0 53 1,-0.3 20,-2.7 19,-0.1 2,-0.4 0.514 137.0 42.0-101.8 -10.4 28.6 5.7 60.7 18 18 A I E S+A 36 0A 9 18,-0.2 -3,-1.6 2,-0.0 -4,-1.5 -0.942 82.8 154.9-137.8 112.0 25.5 3.8 61.8 19 19 A I E -A 35 0A 0 16,-2.3 16,-3.0 -2,-0.4 2,-0.8 -0.734 51.9-109.1-133.4 177.5 22.6 6.0 62.8 20 20 A M E -A 34 0A 31 120,-0.4 120,-3.3 14,-0.2 2,-0.3 -0.942 48.2-162.4-110.2 102.3 18.9 6.4 63.1 21 21 A M E -AB 33 139A 0 12,-2.9 12,-2.6 -2,-0.8 118,-0.2 -0.652 21.8-142.9 -93.9 147.3 18.1 8.7 60.2 22 22 A E E - B 0 138A 7 116,-3.2 116,-0.6 -2,-0.3 10,-0.1 -0.896 32.4-134.9-106.5 96.5 15.0 10.7 59.7 23 23 A P > > - 0 0 1 0, 0.0 3,-2.3 0, 0.0 5,-0.5 -0.206 15.4-115.0 -54.4 143.0 14.5 10.5 55.9 24 24 A P G > 5S+ 0 0 11 0, 0.0 3,-1.3 0, 0.0 4,-0.1 0.826 114.5 53.5 -46.7 -45.0 13.7 13.7 54.0 25 25 A F G 3 5S+ 0 0 9 1,-0.3 27,-0.1 2,-0.1 488,-0.1 0.518 88.8 78.2 -76.1 -2.4 10.3 12.5 52.9 26 26 A A G X 5S- 0 0 16 -3,-2.3 3,-1.3 25,-0.1 -1,-0.3 0.587 96.2-136.5 -78.9 -9.0 9.3 11.7 56.5 27 27 A R T < 5 - 0 0 114 -3,-1.3 484,-0.2 1,-0.3 -2,-0.1 0.810 62.3 -62.0 57.5 31.7 8.7 15.5 56.9 28 28 A G T 3 S- C 0 42A 2 3,-1.3 3,-2.2 -35,-0.2 -1,-0.2 -0.939 101.3 -46.9-163.9 173.9 31.2 5.6 52.2 40 40 A D T 3 S- 0 0 88 -2,-0.3 115,-0.1 1,-0.3 -2,-0.0 -0.215 124.8 -1.9 -52.4 137.1 31.4 9.3 52.8 41 41 A R T 3 S+ 0 0 5 113,-0.2 115,-2.4 1,-0.1 116,-2.2 0.553 112.1 104.5 57.2 11.4 28.2 11.1 52.2 42 42 A I E < -Cd 39 157A 0 -3,-2.2 -4,-1.4 114,-0.2 -3,-1.3 -0.967 48.9-170.8-129.5 121.3 26.5 7.9 51.0 43 43 A W E -Cd 37 158A 0 114,-3.4 116,-3.6 -2,-0.5 2,-0.5 -0.850 13.5-154.0-114.0 144.0 24.0 5.9 53.1 44 44 A I E -Cd 36 159A 0 -8,-3.0 -8,-2.2 -2,-0.4 116,-0.2 -0.956 7.8-174.3-113.8 120.3 22.3 2.5 52.8 45 45 A I E - d 0 160A 0 114,-3.3 2,-3.1 -2,-0.5 116,-0.6 -0.879 17.6-149.7-113.8 96.3 19.0 2.0 54.4 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.275 60.7 98.7 -64.7 63.2 18.1 -1.7 54.0 47 47 A E S S- 0 0 47 -2,-3.1 114,-3.6 40,-0.0 -2,-0.1 -0.984 81.0 -84.2-149.3 158.1 14.4 -1.2 53.9 48 48 A R - 0 0 25 -2,-0.3 2,-0.9 30,-0.2 115,-0.2 -0.317 41.9-118.8 -62.9 141.7 11.5 -0.8 51.4 49 49 A Y + 0 0 0 113,-1.5 -1,-0.1 112,-0.3 144,-0.0 -0.776 44.3 163.9 -83.1 108.4 11.0 2.6 50.0 50 50 A T > + 0 0 57 -2,-0.9 3,-2.3 113,-0.1 -1,-0.2 0.546 25.6 125.8-105.6 -10.1 7.5 3.4 51.2 51 51 A F T 3 S+ 0 0 20 1,-0.3 3,-0.1 -3,-0.1 -25,-0.1 -0.283 85.9 1.3 -57.3 120.1 7.4 7.1 50.7 52 52 A G T 3 S+ 0 0 20 1,-0.3 466,-3.4 -2,-0.1 -1,-0.3 0.479 112.2 105.9 83.1 1.8 4.4 8.1 48.6 53 53 A Y < - 0 0 31 -3,-2.3 -1,-0.3 464,-0.2 466,-0.1 -0.722 68.6-118.1-113.3 164.8 3.1 4.6 48.3 54 54 A K > - 0 0 83 -2,-0.2 3,-0.7 1,-0.1 4,-0.4 -0.793 21.6-126.8-100.3 142.0 0.2 2.6 49.8 55 55 A P G > S+ 0 0 107 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.904 112.5 49.1 -51.8 -47.1 0.9 -0.5 52.0 56 56 A E G > S+ 0 0 111 1,-0.3 3,-2.5 2,-0.2 -3,-0.0 0.774 94.4 76.2 -66.4 -24.4 -1.4 -2.7 49.9 57 57 A D G < S+ 0 0 11 -3,-0.7 -1,-0.3 1,-0.3 4,-0.1 0.689 81.0 71.0 -60.0 -16.9 0.3 -1.4 46.8 58 58 A F G < S+ 0 0 19 -3,-1.6 16,-0.5 -4,-0.4 2,-0.3 0.597 87.0 78.2 -75.9 -10.2 3.2 -3.7 47.8 59 59 A N S < S- 0 0 82 -3,-2.5 2,-0.1 15,-0.1 368,-0.0 -0.743 95.9-103.6 -97.3 147.0 1.0 -6.7 46.8 60 60 A K + 0 0 79 -2,-0.3 2,-0.2 13,-0.1 4,-0.1 -0.454 54.6 161.5 -67.2 140.7 0.5 -7.7 43.2 61 61 A S - 0 0 47 2,-0.5 12,-0.0 -2,-0.1 -1,-0.0 -0.783 57.6 -78.6-145.6-171.5 -2.9 -6.5 41.9 62 62 A S S S+ 0 0 108 -2,-0.2 461,-2.1 367,-0.1 462,-0.3 0.297 108.0 75.3 -80.1 11.8 -4.8 -5.8 38.7 63 63 A G E -I 522 0B 6 459,-0.2 -2,-0.5 460,-0.1 2,-0.3 -0.709 62.2-159.2-119.7 171.7 -3.0 -2.5 38.5 64 64 A I E -I 521 0B 0 457,-2.5 457,-2.4 -2,-0.2 3,-0.1 -0.957 18.7-146.8-145.2 161.3 0.5 -1.3 37.7 65 65 A F S S+ 0 0 33 -2,-0.3 2,-0.5 1,-0.3 -1,-0.1 0.818 89.5 37.4 -96.3 -41.2 2.7 1.7 38.3 66 66 A N > - 0 0 37 3,-0.2 3,-1.4 1,-0.1 365,-0.4 -0.956 65.2-150.5-120.4 124.3 4.6 1.8 35.1 67 67 A R T 3 S+ 0 0 42 -2,-0.5 382,-0.1 1,-0.3 192,-0.1 0.583 95.9 50.3 -64.7 -11.6 3.0 1.0 31.7 68 68 A D T 3 S+ 0 0 26 380,-0.1 2,-0.4 362,-0.1 -1,-0.3 0.144 94.4 83.1-116.1 20.5 6.4 -0.2 30.3 69 69 A V S < S- 0 0 29 -3,-1.4 2,-2.0 360,-0.1 362,-0.3 -0.981 70.3-135.4-132.7 134.2 7.5 -2.6 32.9 70 70 A C - 0 0 9 -2,-0.4 360,-0.2 307,-0.3 2,-0.2 -0.655 46.3-150.3 -79.8 87.4 6.8 -6.2 33.6 71 71 A E E -J 429 0C 0 -2,-2.0 358,-2.0 358,-2.0 2,-0.5 -0.400 13.1-156.4 -70.2 134.3 6.5 -5.4 37.3 72 72 A Y E -J 428 0C 16 356,-0.2 94,-2.1 -2,-0.2 95,-0.4 -0.941 8.1-163.3-114.2 128.6 7.3 -7.9 40.0 73 73 A Y + 0 0 3 354,-1.8 92,-0.1 -2,-0.5 -14,-0.1 -0.789 22.3 155.2-110.3 153.9 5.8 -7.7 43.5 74 74 A D > - 0 0 33 -16,-0.5 3,-1.2 90,-0.5 -15,-0.1 -0.443 16.3-171.9-176.0 87.6 6.9 -9.3 46.7 75 75 A P T 3 S+ 0 0 52 0, 0.0 -16,-0.1 0, 0.0 -27,-0.1 0.607 83.6 64.7 -65.5 -11.2 5.9 -7.5 50.0 76 76 A D T > S+ 0 0 91 -18,-0.1 3,-2.1 2,-0.1 4,-0.1 0.697 70.1 117.5 -85.6 -20.7 8.1 -9.9 52.0 77 77 A Y T < S+ 0 0 27 -3,-1.2 -29,-0.2 1,-0.3 -3,-0.1 -0.205 89.3 5.9 -48.4 130.7 11.4 -8.8 50.5 78 78 A L T 3 S+ 0 0 6 1,-0.1 -1,-0.3 -31,-0.1 -30,-0.2 0.731 89.5 132.4 64.7 24.3 13.5 -7.3 53.3 79 79 A N < + 0 0 81 -3,-2.1 2,-0.3 -32,-0.1 -2,-0.1 0.436 61.7 50.0 -88.2 2.5 11.0 -8.3 56.0 80 80 A T S > S- 0 0 58 -4,-0.1 4,-2.1 1,-0.1 3,-0.3 -0.900 85.7-114.8-133.1 164.1 13.6 -9.8 58.4 81 81 A N H > S+ 0 0 81 -2,-0.3 4,-2.5 1,-0.2 -72,-0.2 0.828 116.5 54.7 -67.4 -33.2 16.9 -8.7 59.8 82 82 A D H > S+ 0 0 108 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.775 108.6 49.4 -72.2 -23.8 18.8 -11.4 58.0 83 83 A K H > S+ 0 0 79 -3,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.893 109.7 51.2 -77.6 -40.8 17.3 -10.1 54.7 84 84 A K H X S+ 0 0 23 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.944 111.1 48.3 -59.2 -46.7 18.3 -6.6 55.6 85 85 A N H X S+ 0 0 33 -4,-2.5 4,-3.2 1,-0.2 5,-0.3 0.879 109.0 51.4 -62.6 -40.3 21.9 -7.8 56.3 86 86 A I H X S+ 0 0 61 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.885 110.6 51.1 -64.7 -34.5 22.0 -9.7 53.0 87 87 A F H X S+ 0 0 2 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.971 111.6 47.1 -62.6 -53.4 20.9 -6.5 51.4 88 88 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.913 113.4 46.4 -52.7 -51.5 23.7 -4.6 53.2 89 89 A Q H X S+ 0 0 48 -4,-3.2 4,-1.7 1,-0.2 -1,-0.2 0.852 113.0 50.9 -63.4 -35.0 26.4 -7.1 52.3 90 90 A T H X S+ 0 0 2 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.911 109.3 49.7 -69.5 -41.6 25.2 -7.2 48.7 91 91 A M H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.916 110.1 51.7 -62.4 -41.4 25.3 -3.4 48.4 92 92 A I H X S+ 0 0 7 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.871 110.2 49.4 -62.2 -37.7 28.8 -3.5 49.9 93 93 A K H X S+ 0 0 17 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.881 109.9 50.1 -71.8 -37.2 29.8 -6.0 47.2 94 94 A L H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.916 109.6 51.3 -66.8 -41.8 28.4 -4.0 44.3 95 95 A F H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.904 109.8 49.8 -62.2 -38.5 30.2 -0.9 45.5 96 96 A N H X S+ 0 0 34 -4,-1.7 4,-1.0 2,-0.2 -1,-0.2 0.893 110.7 50.5 -66.2 -37.3 33.4 -2.9 45.6 97 97 A R H >< S+ 0 0 1 -4,-2.1 3,-0.7 2,-0.2 4,-0.3 0.953 109.5 51.2 -62.4 -49.0 32.7 -4.1 42.1 98 98 A I H >< S+ 0 0 0 -4,-3.0 3,-0.9 1,-0.3 6,-0.3 0.898 114.3 41.9 -56.0 -45.3 32.1 -0.5 41.0 99 99 A K H 3< S+ 0 0 54 -4,-2.4 -1,-0.3 1,-0.2 6,-0.2 0.622 88.9 91.9 -81.3 -7.8 35.3 0.8 42.4 100 100 A S T << S+ 0 0 46 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.641 90.6 49.3 -58.8 -13.5 37.2 -2.3 41.2 101 101 A K S <> S- 0 0 57 -3,-0.9 4,-2.4 -4,-0.3 3,-0.5 -0.980 89.1-118.3-132.4 144.7 37.9 -0.2 38.1 102 102 A P H > S+ 0 0 75 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.854 112.1 52.4 -41.0 -50.2 39.2 3.3 37.5 103 103 A L H > S+ 0 0 0 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.908 112.3 42.2 -59.0 -47.8 36.0 4.4 35.8 104 104 A G H > S+ 0 0 0 -3,-0.5 4,-2.3 -6,-0.3 -5,-0.2 0.853 111.5 56.0 -70.4 -34.4 33.6 3.3 38.5 105 105 A E H X S+ 0 0 47 -4,-2.4 4,-2.9 -7,-0.3 -2,-0.2 0.931 107.2 49.4 -62.8 -43.9 35.9 4.6 41.2 106 106 A K H X S+ 0 0 32 -4,-2.3 4,-3.0 -5,-0.2 5,-0.2 0.864 107.3 54.8 -62.8 -36.4 35.8 8.1 39.6 107 107 A L H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.942 111.4 45.7 -61.2 -45.9 32.0 7.9 39.4 108 108 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.932 113.6 48.1 -62.2 -47.1 32.0 7.2 43.2 109 109 A E H X S+ 0 0 26 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.896 110.5 51.2 -61.8 -41.8 34.6 10.0 43.9 110 110 A M H X S+ 0 0 6 -4,-3.0 4,-1.0 1,-0.2 -1,-0.2 0.913 114.2 45.6 -61.4 -41.4 32.6 12.5 41.8 111 111 A I H < S+ 0 0 0 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.881 112.4 49.0 -69.9 -39.6 29.5 11.6 43.7 112 112 A I H < S+ 0 0 13 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.905 119.6 38.3 -66.1 -40.6 31.2 11.7 47.2 113 113 A N H < S+ 0 0 26 -4,-2.5 2,-1.5 -5,-0.2 -1,-0.2 0.538 92.3 88.5 -88.0 -9.1 32.7 15.1 46.5 114 114 A G < + 0 0 0 -4,-1.0 -1,-0.2 -5,-0.2 3,-0.1 -0.318 64.7 175.2 -86.7 54.2 29.7 16.5 44.6 115 115 A I - 0 0 4 -2,-1.5 41,-0.1 1,-0.1 3,-0.1 -0.304 37.3 -98.2 -61.7 140.0 28.2 17.8 47.8 116 116 A P - 0 0 6 0, 0.0 71,-0.2 0, 0.0 -1,-0.1 -0.240 41.6-101.1 -59.8 145.7 25.0 19.9 47.4 117 117 A Y - 0 0 0 69,-2.5 2,-2.1 121,-0.2 69,-0.1 -0.345 41.1-105.7 -60.1 150.5 25.4 23.6 47.6 118 118 A L S S+ 0 0 2 -3,-0.1 11,-2.5 70,-0.0 2,-0.3 -0.454 93.0 5.9 -81.8 71.1 24.4 24.9 51.0 119 119 A G S S- 0 0 0 -2,-2.1 2,-0.2 9,-0.2 -2,-0.1 -0.929 70.2-123.9 149.6-173.6 21.1 26.4 49.9 120 120 A D > - 0 0 8 -2,-0.3 3,-1.7 66,-0.1 9,-0.0 -0.776 53.2 -57.6-148.9-166.1 18.7 26.6 46.9 121 121 A R T 3 S+ 0 0 127 1,-0.3 4,-0.1 -2,-0.2 59,-0.0 0.751 128.4 56.6 -56.0 -26.1 16.9 29.2 44.7 122 122 A R T 3 S+ 0 0 79 2,-0.1 -1,-0.3 3,-0.0 3,-0.0 0.653 86.4 95.5 -81.2 -16.4 15.2 30.7 47.7 123 123 A V S < S- 0 0 7 -3,-1.7 6,-0.0 1,-0.1 -4,-0.0 -0.617 85.8-107.8 -82.0 130.8 18.4 31.5 49.6 124 124 A P > - 0 0 64 0, 0.0 3,-2.9 0, 0.0 -1,-0.1 -0.232 29.7-112.9 -54.4 140.3 19.9 35.0 49.2 125 125 A L T 3 S+ 0 0 58 1,-0.3 179,-0.3 -4,-0.1 -2,-0.1 0.744 116.2 52.4 -48.3 -26.6 23.0 35.2 47.0 126 126 A E T 3 S+ 0 0 96 179,-0.2 180,-2.8 180,-0.1 181,-1.7 0.419 101.2 77.0 -94.5 3.7 25.0 36.1 50.1 127 127 A E E < -k 307 0D 54 -3,-2.9 2,-0.5 178,-0.2 181,-0.2 -0.734 58.1-152.0-117.5 164.5 23.9 33.3 52.4 128 128 A F E -k 308 0D 0 179,-1.1 181,-1.1 -2,-0.3 182,-0.6 -0.998 22.3-173.5-125.1 121.3 24.5 29.6 53.0 129 129 A N + 0 0 36 -11,-2.5 3,-0.1 -2,-0.5 -6,-0.1 -0.956 16.5 173.6-126.2 112.8 21.4 28.1 54.5 130 130 A T + 0 0 1 -2,-0.5 2,-1.6 1,-0.2 6,-0.4 0.512 59.1 95.0 -92.9 -6.2 21.7 24.5 55.6 131 131 A N + 0 0 39 -13,-0.1 2,-0.3 4,-0.1 -1,-0.2 -0.330 63.9 98.6 -84.9 56.4 18.2 24.4 57.1 132 132 A I S >> S- 0 0 5 -2,-1.6 3,-2.1 -3,-0.1 4,-2.0 -0.993 81.9-115.3-141.0 145.2 16.4 23.0 54.1 133 133 A A T 34 S+ 0 0 2 379,-0.5 380,-0.1 377,-0.4 378,-0.1 0.617 110.8 57.9 -54.8 -18.3 15.4 19.4 53.3 134 134 A S T 34 S+ 0 0 2 54,-0.1 55,-2.7 1,-0.1 -1,-0.3 0.489 115.8 31.7 -94.4 -0.8 17.8 19.1 50.3 135 135 A V T <4 S+ 0 0 4 -3,-2.1 20,-0.8 1,-0.3 2,-0.4 0.723 116.5 43.4-117.5 -47.5 20.9 19.8 52.3 136 136 A T E < - E 0 154A 2 -4,-2.0 2,-0.4 -6,-0.4 -1,-0.3 -0.853 54.0-176.2-112.1 142.5 20.5 18.5 55.9 137 137 A V E - E 0 153A 2 16,-2.1 16,-1.5 -2,-0.4 2,-0.2 -0.994 26.1-122.4-133.3 136.4 19.0 15.2 57.1 138 138 A N E -BE 22 152A 1 -116,-0.6 -116,-3.2 -2,-0.4 2,-0.4 -0.532 15.7-161.8 -88.1 149.1 18.6 14.4 60.8 139 139 A K E -BE 21 151A 4 12,-2.7 12,-2.2 -118,-0.2 2,-0.7 -0.974 24.3-125.0-122.6 136.5 19.9 11.6 62.8 140 140 A L E + E 0 150A 8 -120,-3.3 -120,-0.4 -2,-0.4 10,-0.3 -0.763 31.6 172.7 -86.4 114.5 18.3 10.7 66.2 141 141 A I + 0 0 23 8,-1.9 9,-0.2 -2,-0.7 -1,-0.2 0.876 42.9 104.4 -86.4 -45.6 21.1 10.7 68.8 142 142 A S S S- 0 0 10 7,-1.9 4,-0.2 1,-0.0 3,-0.2 0.109 85.1 -84.4 -38.9 147.8 19.0 10.2 71.9 143 143 A N S S- 0 0 105 1,-0.2 3,-0.3 2,-0.1 5,-0.2 0.056 70.8 -59.1 -48.9 165.5 19.0 6.8 73.6 144 144 A P S S+ 0 0 130 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.306 121.7 21.6 -56.1 119.8 16.5 4.1 72.3 145 145 A G S S+ 0 0 74 -3,-0.2 2,-0.1 -2,-0.1 -2,-0.1 0.913 102.5 81.8 89.7 49.8 12.9 5.2 72.5 146 146 A E > - 0 0 75 -3,-0.3 3,-0.6 -4,-0.2 2,-0.1 -0.532 55.2-154.3 176.4 112.2 13.0 9.0 72.6 147 147 A V T 3 + 0 0 85 1,-0.2 3,-0.1 -2,-0.1 -6,-0.1 0.012 63.2 118.8 -80.8 30.2 13.3 11.7 69.9 148 148 A E T 3 S+ 0 0 112 -5,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.928 71.4 38.6 -62.4 -48.7 14.7 14.1 72.5 149 149 A R < + 0 0 141 -3,-0.6 -8,-1.9 -6,-0.1 -7,-1.9 -0.918 65.3 162.9-114.7 126.7 18.1 14.6 70.8 150 150 A K E -E 140 0A 63 -2,-0.5 2,-0.3 -10,-0.3 357,-0.3 -1.000 14.2-164.9-140.9 137.4 18.7 14.9 67.1 151 151 A K E -E 139 0A 88 -12,-2.2 -12,-2.7 -2,-0.4 2,-0.2 -0.886 18.8-124.1-119.3 151.7 21.7 16.2 65.1 152 152 A G E -EF 138 505A 0 353,-1.3 353,-1.8 -2,-0.3 2,-0.3 -0.560 23.8-175.7 -94.6 158.4 21.9 17.2 61.5 153 153 A I E -EF 137 504A 0 -16,-1.5 -16,-2.1 351,-0.2 2,-0.3 -0.976 25.4-120.3-146.1 157.7 24.3 15.9 58.8 154 154 A F E +E 136 0A 7 349,-1.6 2,-0.3 -2,-0.3 -113,-0.2 -0.777 37.8 174.2 -96.2 146.0 25.1 16.7 55.2 155 155 A A - 0 0 1 -20,-0.8 -113,-0.1 -2,-0.3 3,-0.1 -0.984 29.5-164.6-150.8 157.8 24.6 13.8 52.8 156 156 A N S S+ 0 0 0 -115,-2.4 34,-3.2 -2,-0.3 2,-0.4 0.753 77.1 20.0-110.8 -43.4 24.7 13.2 49.0 157 157 A L E -dg 42 190A 0 -116,-2.2 -114,-3.4 32,-0.2 2,-0.5 -0.983 49.7-173.7-139.9 129.0 23.0 9.8 48.5 158 158 A I E -dg 43 191A 0 32,-2.6 34,-1.9 -2,-0.4 2,-0.6 -0.972 17.0-161.2-118.1 114.0 20.6 7.7 50.6 159 159 A I E -dg 44 192A 0 -116,-3.6 -114,-3.3 -2,-0.5 34,-0.2 -0.867 10.2-175.3-101.8 123.4 19.9 4.3 49.0 160 160 A F E -dg 45 193A 0 32,-3.6 34,-1.9 -2,-0.6 -112,-0.2 -0.445 31.4 -98.1-103.4 178.8 16.8 2.4 50.1 161 161 A G - 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0 0 90 -2,-0.4 4,-2.2 1,-0.1 3,-0.3 -0.894 3.0-168.1-125.3 99.3 15.6 -37.2 17.5 750 752 A F H > S+ 0 0 57 -2,-0.5 4,-2.7 1,-0.2 5,-0.3 0.856 87.4 53.2 -54.9 -41.6 13.5 -34.4 18.8 751 753 A N H > S+ 0 0 134 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.886 110.2 47.7 -64.0 -38.1 16.5 -32.3 19.9 752 754 A D H > S+ 0 0 67 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.887 110.9 52.8 -68.8 -38.2 18.0 -32.5 16.4 753 755 A I H X S+ 0 0 10 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.975 112.4 42.7 -58.7 -57.5 14.7 -31.6 14.9 754 756 A N H X S+ 0 0 27 -4,-2.7 4,-3.6 1,-0.2 5,-0.3 0.894 111.5 58.5 -55.9 -40.2 14.3 -28.5 17.0 755 757 A S H X S+ 0 0 63 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.935 108.3 43.0 -55.2 -51.3 18.0 -27.8 16.3 756 758 A K H X S+ 0 0 104 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.846 115.8 50.1 -66.0 -33.9 17.4 -27.7 12.6 757 759 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.975 111.2 46.6 -67.1 -55.1 14.3 -25.7 13.0 758 760 A N H X S+ 0 0 15 -4,-3.6 4,-2.1 1,-0.2 -2,-0.2 0.836 111.8 53.2 -55.7 -35.3 16.0 -23.1 15.3 759 761 A E H X S+ 0 0 92 -4,-2.0 4,-2.4 -5,-0.3 -1,-0.2 0.930 107.4 49.9 -66.8 -45.4 18.9 -23.0 12.8 760 762 A G H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.920 110.4 52.5 -57.9 -42.2 16.5 -22.2 10.0 761 763 A I H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.889 107.8 50.1 -60.2 -43.2 15.0 -19.5 12.2 762 764 A N H X S+ 0 0 14 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.917 109.8 49.3 -64.6 -44.1 18.4 -17.9 12.8 763 765 A Q H X S+ 0 0 69 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.898 113.4 49.0 -61.0 -38.9 19.3 -17.8 9.1 764 766 A A H X S+ 0 0 0 -4,-2.1 4,-3.2 -5,-0.2 -2,-0.2 0.921 108.9 52.2 -65.6 -45.8 15.9 -16.2 8.5 765 767 A I H X S+ 0 0 3 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.887 107.2 51.8 -58.9 -43.4 16.4 -13.7 11.3 766 768 A D H X S+ 0 0 83 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.966 113.1 45.6 -58.5 -51.9 19.8 -12.5 9.9 767 769 A N H X S+ 0 0 32 -4,-1.9 4,-3.0 1,-0.2 -2,-0.2 0.953 113.9 48.5 -53.6 -54.9 18.2 -12.0 6.5 768 770 A I H X S+ 0 0 0 -4,-3.2 4,-3.3 1,-0.2 5,-0.3 0.885 110.6 50.6 -56.0 -42.3 15.2 -10.2 7.9 769 771 A N H X S+ 0 0 7 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.908 112.5 46.6 -64.1 -41.8 17.3 -7.9 10.0 770 772 A N H X S+ 0 0 67 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.934 115.0 47.7 -65.2 -43.7 19.5 -7.0 7.0 771 773 A F H X S+ 0 0 10 -4,-3.0 4,-2.1 -5,-0.2 -2,-0.2 0.957 114.9 44.3 -60.2 -53.2 16.4 -6.5 4.9 772 774 A I H X S+ 0 0 0 -4,-3.3 4,-2.3 1,-0.2 -1,-0.2 0.868 111.2 52.8 -62.6 -38.9 14.6 -4.3 7.6 773 775 A N H X S+ 0 0 21 -4,-2.5 4,-2.5 -5,-0.3 5,-0.3 0.928 108.3 52.2 -63.1 -40.9 17.7 -2.3 8.4 774 776 A G H X S+ 0 0 27 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.922 109.5 49.9 -58.2 -44.2 18.0 -1.6 4.7 775 777 A C H X S+ 0 0 4 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.879 110.1 49.5 -61.2 -42.6 14.4 -0.4 4.7 776 778 A S H X S+ 0 0 0 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.899 114.0 43.9 -66.7 -41.7 14.9 1.9 7.6 777 779 A V H X S+ 0 0 1 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.889 111.7 55.8 -69.6 -37.5 18.0 3.5 6.1 778 780 A S H X>S+ 0 0 22 -4,-2.7 4,-2.5 -5,-0.3 5,-0.5 0.929 107.4 48.5 -58.0 -46.5 16.1 3.7 2.8 779 781 A Y H X5S+ 0 0 11 -4,-2.5 4,-1.5 2,-0.2 5,-0.5 0.861 111.6 50.6 -64.1 -35.2 13.3 5.6 4.4 780 782 A L H X>S+ 0 0 0 -4,-1.6 5,-2.8 3,-0.2 4,-1.1 0.975 116.3 39.5 -64.4 -54.8 15.8 7.9 6.1 781 783 A M H <5S+ 0 0 29 -4,-2.9 -2,-0.2 3,-0.2 -1,-0.2 0.771 130.5 25.2 -68.3 -30.8 17.7 8.7 2.9 782 784 A K H <5S+ 0 0 33 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.750 128.8 35.8-107.4 -30.0 14.7 9.0 0.5 783 785 A K H <> S+ 0 0 6 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.877 104.2 56.1 -56.9 -39.2 15.4 15.2 1.0 787 789 A L H 3> S+ 0 0 81 -3,-0.2 4,-1.0 1,-0.2 -2,-0.2 0.788 111.9 45.1 -64.2 -24.3 12.5 16.9 2.7 788 790 A A H X S+ 0 0 89 -4,-2.4 4,-2.0 1,-0.2 3,-1.0 0.964 112.3 49.8 -55.9 -55.8 18.8 31.0 -1.4 798 800 A T H 3X S+ 0 0 63 -4,-2.3 4,-1.4 1,-0.3 -1,-0.2 0.859 112.3 49.7 -51.4 -38.0 17.3 33.4 1.1 799 801 A L H 3X S+ 0 0 3 -4,-2.3 4,-1.3 -5,-0.2 -1,-0.3 0.758 106.3 56.7 -73.8 -26.1 20.7 33.7 2.7 800 802 A K H XX S+ 0 0 57 -4,-1.7 4,-2.4 -3,-1.0 3,-0.7 0.978 109.2 42.5 -69.2 -56.1 22.4 34.3 -0.6 801 803 A K H 3X S+ 0 0 113 -4,-2.0 4,-2.5 1,-0.3 5,-0.2 0.849 113.6 55.8 -57.9 -34.2 20.3 37.4 -1.5 802 804 A N H 3X S+ 0 0 48 -4,-1.4 4,-1.0 -5,-0.3 -1,-0.3 0.810 111.0 42.9 -69.1 -31.0 20.7 38.5 2.1 803 805 A L H < S+ 0 0 74 -4,-1.7 3,-2.5 1,-0.2 4,-0.2 0.951 103.4 49.9 -74.3 -52.1 26.0 45.8 -1.6 809 811 A E H 3< S+ 0 0 123 -4,-2.5 3,-0.3 1,-0.3 4,-0.2 0.734 115.2 47.3 -59.0 -21.3 25.0 48.2 1.2 810 812 A N T 3X S+ 0 0 3 -4,-0.9 4,-2.9 1,-0.2 5,-0.3 0.077 71.2 122.0-107.0 21.5 28.7 48.1 2.2 811 813 A K T <4 S+ 0 0 130 -3,-2.5 4,-0.5 2,-0.2 7,-0.2 0.837 84.7 39.8 -50.9 -33.6 30.0 48.6 -1.3 812 814 A L T >4 S+ 0 0 136 -3,-0.3 3,-2.2 -4,-0.2 -1,-0.2 0.978 114.2 47.4 -76.8 -70.5 31.7 51.7 0.2 813 815 A Y T 34 S+ 0 0 68 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.1 0.758 111.9 52.9 -42.9 -36.5 32.9 50.5 3.6 814 816 A L T 3< S- 0 0 0 -4,-2.9 -1,-0.3 1,-0.2 2,-0.2 0.761 88.6-171.0 -75.2 -25.6 34.3 47.3 2.1 815 817 A I X - 0 0 123 -3,-2.2 2,-1.3 -4,-0.5 3,-0.8 -0.507 63.7 -1.7 71.7-131.7 36.4 49.2 -0.5 816 818 A G T 3 S+ 0 0 75 -2,-0.2 -1,-0.2 1,-0.2 -4,-0.1 -0.525 127.3 60.4 -93.8 68.7 38.0 47.0 -3.1 817 819 A S T 3>> + 0 0 16 -2,-1.3 4,-2.0 -6,-0.2 5,-0.5 0.317 62.0 101.3-160.2 -20.7 36.8 43.6 -1.9 818 820 A A T <45S+ 0 0 18 -3,-0.8 -2,-0.1 1,-0.3 -7,-0.1 0.603 93.4 47.7 -52.1 -9.1 33.0 43.7 -2.0 819 821 A E T >5S+ 0 0 142 2,-0.1 4,-1.1 3,-0.1 -1,-0.3 0.805 104.4 55.9 -98.9 -43.1 33.5 41.7 -5.2 820 822 A Y H >>5S+ 0 0 136 -3,-0.3 4,-1.3 1,-0.2 3,-0.7 0.948 118.6 34.3 -53.7 -53.1 36.0 39.1 -3.9 821 823 A E H 3X5S+ 0 0 4 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.745 102.2 76.2 -75.9 -23.6 33.6 38.1 -1.2 822 824 A K H 344 S+ 0 0 29 -4,-0.5 3,-1.0 -5,-0.3 -2,-0.2 0.932 112.3 46.9 -83.8 -53.4 30.1 28.6 -0.3 829 831 A L T 3< S+ 0 0 22 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.168 105.0 70.5 -74.9 22.3 26.3 28.5 -0.7 830 832 A K T 34 S+ 0 0 109 -3,-0.3 2,-0.7 1,-0.2 -1,-0.2 0.733 86.4 64.6-105.0 -38.0 27.1 26.4 -3.8 831 833 A T S << S- 0 0 63 -3,-1.0 2,-0.3 -4,-0.5 -1,-0.2 -0.815 76.4-148.0 -95.8 113.8 28.2 23.3 -2.1 832 834 A I - 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