==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-MAR-00 1EPW . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.SWAMINATHAN,S.ESWARAMOORTHY . 1287 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54829.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 845 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 . 111 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 127 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 296 23.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 3 2 0 0 2 2 1 0 0 1 0 1 0 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 13 8 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 . 9 3 0 1 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 0 131 0, 0.0 2,-0.5 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0 160.7 -3.3 -7.5 47.1 2 2 A V - 0 0 11 97,-0.1 2,-0.5 37,-0.0 107,-0.0 -0.897 360.0-151.7-108.5 133.4 0.1 -6.5 48.5 3 3 A T - 0 0 106 -2,-0.5 2,-0.6 37,-0.0 37,-0.3 -0.907 5.2-157.1-105.4 123.3 0.5 -4.6 51.8 4 4 A I - 0 0 15 -2,-0.5 35,-0.2 35,-0.1 34,-0.1 -0.889 17.7-136.9-100.1 121.7 3.4 -2.3 52.2 5 5 A N - 0 0 45 33,-2.8 2,-0.4 -2,-0.6 31,-0.0 -0.382 9.6-139.0 -77.5 155.5 4.3 -1.7 55.8 6 6 A N + 0 0 128 -2,-0.1 2,-0.3 2,-0.0 83,-0.0 -0.913 34.3 141.1-115.6 143.2 5.2 1.7 57.2 7 7 A F - 0 0 12 -2,-0.4 2,-0.3 29,-0.0 29,-0.0 -0.970 40.3-122.4-171.1 160.7 8.0 2.4 59.7 8 8 A N > - 0 0 84 -2,-0.3 3,-2.5 1,-0.1 77,-0.0 -0.870 31.3-116.9-112.3 148.4 10.8 4.9 60.7 9 9 A Y T 3 S+ 0 0 22 -2,-0.3 -1,-0.1 1,-0.3 73,-0.1 0.853 115.2 52.7 -52.1 -37.5 14.4 3.8 61.0 10 10 A N T 3 S+ 0 0 118 71,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.394 79.5 123.5 -82.5 4.7 14.4 4.7 64.7 11 11 A D S < S- 0 0 43 -3,-2.5 2,-0.1 1,-0.1 3,-0.1 -0.310 72.8 -92.6 -62.0 151.3 11.3 2.6 65.5 12 12 A P - 0 0 103 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.367 35.9-107.7 -69.7 144.2 12.0 -0.0 68.2 13 13 A I + 0 0 78 1,-0.1 6,-0.2 -2,-0.1 21,-0.0 -0.488 38.0 173.7 -66.6 133.9 13.1 -3.6 67.5 14 14 A D - 0 0 80 4,-2.2 5,-0.2 -2,-0.2 -1,-0.1 0.298 43.6-121.8-126.7 7.2 10.2 -6.0 68.1 15 15 A N S S+ 0 0 52 3,-1.6 4,-0.2 1,-0.1 -2,-0.1 0.627 98.9 65.7 61.0 15.7 11.7 -9.2 66.8 16 16 A N S S- 0 0 77 2,-0.6 -1,-0.1 21,-0.0 3,-0.1 0.565 119.0 -0.9-125.2 -76.8 8.8 -9.5 64.3 17 17 A N S S+ 0 0 52 1,-0.3 20,-2.7 19,-0.1 2,-0.4 0.605 136.5 44.6 -96.5 -15.1 8.6 -6.8 61.6 18 18 A I E S+A 36 0A 9 18,-0.2 -4,-2.2 -6,-0.1 -3,-1.6 -0.973 81.8 153.1-131.9 115.1 11.7 -4.9 62.8 19 19 A I E -A 35 0A 0 16,-2.0 16,-2.8 -2,-0.4 2,-0.7 -0.757 51.8-110.0-135.8 177.8 14.7 -7.1 63.7 20 20 A M E -A 34 0A 25 120,-0.4 120,-2.9 14,-0.2 2,-0.3 -0.958 47.6-162.3-113.6 104.4 18.4 -7.6 64.0 21 21 A M E -AB 33 139A 0 12,-2.9 12,-2.7 -2,-0.7 118,-0.2 -0.655 22.6-140.8 -96.0 149.7 19.3 -9.9 61.2 22 22 A E E - B 0 138A 10 116,-2.9 116,-0.7 -2,-0.3 10,-0.1 -0.886 33.3-136.5-107.7 94.5 22.3 -12.1 60.6 23 23 A P > - 0 0 2 0, 0.0 3,-2.1 0, 0.0 5,-0.5 -0.166 15.2-114.6 -54.3 144.2 22.9 -11.8 56.8 24 24 A P G > S+ 0 0 14 0, 0.0 3,-0.9 0, 0.0 109,-0.1 0.789 113.5 52.3 -49.8 -39.5 23.7 -14.9 54.7 25 25 A F G 3 S+ 0 0 9 1,-0.2 27,-0.1 2,-0.1 488,-0.1 0.379 90.0 77.8 -85.2 7.8 27.2 -13.7 53.8 26 26 A A G X S- 0 0 16 -3,-2.1 3,-2.0 25,-0.1 -1,-0.2 0.562 91.4-139.7 -88.3 -10.4 28.2 -13.0 57.4 27 27 A R T < - 0 0 116 -3,-0.9 484,-0.2 -4,-0.3 3,-0.1 0.772 61.9 -63.5 56.8 29.6 28.8 -16.7 57.9 28 28 A G T 3 S+ 0 0 18 -5,-0.5 -1,-0.3 1,-0.3 2,-0.2 0.558 118.6 93.3 75.5 6.6 27.2 -16.5 61.4 29 29 A T < + 0 0 97 -3,-2.0 -1,-0.3 2,-0.1 2,-0.0 -0.695 60.7 34.2-123.4 177.0 29.9 -14.1 62.6 30 30 A G S S- 0 0 68 -2,-0.2 2,-0.1 -3,-0.1 -4,-0.0 -0.330 98.3 -29.0 75.8-161.0 30.5 -10.4 62.9 31 31 A R - 0 0 127 1,-0.1 2,-0.2 -2,-0.0 -3,-0.1 -0.396 56.2-119.4 -92.5 168.3 27.7 -8.0 63.7 32 32 A Y - 0 0 12 -10,-0.1 2,-0.4 -2,-0.1 -10,-0.2 -0.553 22.2-130.2 -98.3 166.0 23.9 -8.0 62.9 33 33 A Y E -A 21 0A 36 -12,-2.7 -12,-2.9 -2,-0.2 2,-0.5 -0.959 18.1-117.4-123.1 136.8 22.0 -5.5 60.8 34 34 A K E -A 20 0A 31 -2,-0.4 2,-0.3 -14,-0.2 -14,-0.2 -0.580 43.3-171.9 -70.4 121.0 18.7 -3.7 61.7 35 35 A A E -A 19 0A 0 -16,-2.8 -16,-2.0 -2,-0.5 2,-0.4 -0.897 16.1-151.1-120.9 149.7 16.2 -4.9 59.1 36 36 A F E -AC 18 44A 0 8,-2.4 8,-2.5 -2,-0.3 2,-1.0 -0.972 16.2-133.1-123.7 126.5 12.7 -3.8 58.2 37 37 A K E + C 0 43A 13 -20,-2.7 6,-0.2 -2,-0.4 -32,-0.2 -0.635 24.5 177.7 -78.1 102.8 10.0 -6.1 56.8 38 38 A I E S- 0 0 0 4,-1.2 -33,-2.8 -2,-1.0 2,-0.3 0.856 71.9 -13.4 -75.2 -34.0 8.5 -4.0 53.9 39 39 A T E > S- C 0 42A 2 3,-1.2 3,-2.2 -35,-0.2 -1,-0.2 -0.916 103.4 -54.3-153.4 170.1 6.1 -6.9 52.9 40 40 A D T 3 S+ 0 0 90 -2,-0.3 3,-0.1 1,-0.3 115,-0.1 -0.266 125.3 0.9 -52.4 137.8 5.9 -10.6 53.8 41 41 A R T 3 S+ 0 0 7 113,-0.2 115,-2.2 1,-0.1 116,-2.2 0.464 111.8 103.7 60.5 5.7 9.2 -12.3 53.0 42 42 A I E < -Cd 39 157A 0 -3,-2.2 -4,-1.2 114,-0.2 -3,-1.2 -0.970 48.8-172.7-123.4 129.1 10.9 -9.1 51.9 43 43 A W E -Cd 37 158A 0 114,-2.9 116,-2.9 -2,-0.5 2,-0.5 -0.895 14.0-152.6-121.9 147.9 13.3 -7.1 54.0 44 44 A I E -Cd 36 159A 0 -8,-2.5 -8,-2.4 -2,-0.3 116,-0.2 -0.970 7.1-173.8-118.0 128.6 15.1 -3.8 53.7 45 45 A I E - d 0 160A 0 114,-2.8 2,-2.6 -2,-0.5 116,-0.5 -0.905 15.5-152.3-121.3 98.3 18.5 -3.2 55.3 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 41,-0.1 -0.278 59.9 96.6 -71.4 61.0 19.4 0.5 54.9 47 47 A E S S- 0 0 48 -2,-2.6 114,-2.8 114,-0.1 -2,-0.1 -0.963 82.1 -83.0-143.8 158.4 23.2 0.0 54.9 48 48 A R - 0 0 27 -2,-0.3 2,-0.8 30,-0.2 115,-0.2 -0.254 42.1-117.0 -61.4 148.2 26.0 -0.3 52.4 49 49 A Y + 0 0 0 113,-1.6 -1,-0.1 112,-0.3 144,-0.0 -0.825 43.8 164.3 -88.4 111.9 26.6 -3.8 50.9 50 50 A T > + 0 0 60 -2,-0.8 3,-2.2 113,-0.1 2,-0.2 0.503 24.6 126.9-109.5 -7.0 30.1 -4.6 52.1 51 51 A F T 3 S- 0 0 19 1,-0.3 3,-0.1 466,-0.0 -25,-0.1 -0.329 87.6 -0.5 -60.0 117.0 30.3 -8.3 51.5 52 52 A G T 3 S+ 0 0 24 -2,-0.2 466,-2.5 1,-0.2 2,-0.4 0.501 109.1 112.3 84.0 3.4 33.3 -9.2 49.5 53 53 A Y < - 0 0 30 -3,-2.2 -1,-0.2 464,-0.1 466,-0.1 -0.908 66.8-123.4-115.1 140.9 34.5 -5.6 49.1 54 54 A K > - 0 0 95 -2,-0.4 3,-1.2 464,-0.3 4,-0.3 -0.571 23.4-126.6 -77.4 137.1 37.6 -3.9 50.6 55 55 A P G > S+ 0 0 105 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.881 109.1 52.1 -49.6 -46.4 36.8 -0.8 52.8 56 56 A E G > S+ 0 0 110 1,-0.3 3,-2.0 2,-0.2 -2,-0.0 0.744 93.5 74.2 -65.9 -22.7 39.1 1.5 50.8 57 57 A D G < S+ 0 0 18 -3,-1.2 -1,-0.3 1,-0.3 4,-0.1 0.619 76.9 76.2 -68.5 -8.9 37.4 0.5 47.6 58 58 A F G < S+ 0 0 20 -3,-1.6 2,-0.3 -4,-0.3 16,-0.3 0.536 86.3 80.1 -76.3 -4.6 34.4 2.6 48.5 59 59 A N S < S- 0 0 81 -3,-2.0 2,-0.1 15,-0.1 15,-0.1 -0.802 96.5-104.6-101.8 145.0 36.7 5.5 47.5 60 60 A K + 0 0 93 -2,-0.3 2,-0.2 13,-0.1 4,-0.1 -0.458 54.2 162.2 -66.4 136.0 37.1 6.5 43.8 61 61 A S - 0 0 48 2,-0.5 -1,-0.0 -2,-0.1 -4,-0.0 -0.611 56.9 -78.7-137.4-162.8 40.6 5.3 42.6 62 62 A S S S+ 0 0 106 -2,-0.2 461,-1.9 367,-0.1 462,-0.3 0.261 107.4 76.1 -89.3 10.8 42.5 4.7 39.5 63 63 A G E -I 522 0B 6 459,-0.2 -2,-0.5 460,-0.1 2,-0.3 -0.691 63.2-155.9-117.4 172.5 40.7 1.4 39.2 64 64 A I E -I 521 0B 0 457,-2.4 457,-2.6 -2,-0.2 3,-0.1 -0.971 16.1-150.2-144.1 155.1 37.3 0.2 38.2 65 65 A F S S+ 0 0 33 -2,-0.3 2,-0.5 1,-0.3 454,-0.1 0.850 88.2 37.9 -91.3 -43.7 35.1 -2.8 39.0 66 66 A N > - 0 0 42 3,-0.1 3,-1.1 1,-0.1 365,-0.3 -0.944 66.5-148.9-117.0 127.7 33.1 -2.9 35.7 67 67 A R T 3 S+ 0 0 45 -2,-0.5 381,-0.2 1,-0.2 192,-0.1 0.550 95.8 44.5 -68.1 -9.7 34.6 -2.2 32.3 68 68 A D T 3 S+ 0 0 23 380,-0.1 2,-0.4 362,-0.1 -1,-0.2 0.095 94.0 86.0-125.8 25.7 31.4 -0.8 30.9 69 69 A V S < S- 0 0 34 -3,-1.1 2,-1.6 360,-0.1 362,-0.3 -0.982 71.2-131.1-131.1 137.4 29.9 1.5 33.5 70 70 A C - 0 0 7 -2,-0.4 2,-0.4 307,-0.3 360,-0.2 -0.721 44.7-148.0 -81.8 93.6 30.6 5.1 34.3 71 71 A E E -J 429 0C 0 358,-2.2 358,-2.1 -2,-1.6 2,-0.5 -0.524 14.4-159.4 -76.5 125.2 31.1 4.3 38.0 72 72 A Y E -J 428 0C 20 -2,-0.4 94,-2.0 356,-0.2 95,-0.4 -0.881 8.8-163.3-104.8 129.9 30.1 6.8 40.7 73 73 A Y B +K 165 0D 5 354,-1.8 92,-0.1 -2,-0.5 -13,-0.1 -0.887 22.0 154.4-114.7 142.6 31.7 6.6 44.2 74 74 A D > - 0 0 32 90,-0.6 3,-1.2 -2,-0.4 -15,-0.1 -0.586 17.4-171.7-165.7 94.4 30.6 8.1 47.5 75 75 A P T 3 S+ 0 0 54 0, 0.0 -16,-0.1 0, 0.0 -27,-0.1 0.644 84.2 63.8 -66.9 -13.4 31.6 6.4 50.8 76 76 A D T > + 0 0 91 2,-0.1 3,-2.2 3,-0.0 4,-0.1 0.649 69.7 119.3 -85.7 -15.1 29.4 8.8 52.8 77 77 A Y T < S+ 0 0 24 -3,-1.2 -29,-0.2 1,-0.3 -3,-0.1 -0.291 89.0 4.5 -53.4 126.7 26.1 7.6 51.3 78 78 A L T 3 S+ 0 0 7 -31,-0.1 -1,-0.3 1,-0.1 -30,-0.2 0.671 88.5 133.1 70.2 22.2 24.0 6.2 54.1 79 79 A N < + 0 0 79 -3,-2.2 2,-0.3 -32,-0.1 -2,-0.1 0.316 59.8 54.7 -87.9 10.3 26.4 7.1 56.9 80 80 A T S > S- 0 0 59 -4,-0.1 4,-2.4 1,-0.1 5,-0.1 -0.943 84.0-116.7-137.9 159.9 23.8 8.6 59.2 81 81 A N H > S+ 0 0 85 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.882 117.0 51.7 -61.9 -39.2 20.5 7.5 60.8 82 82 A D H > S+ 0 0 107 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.884 109.2 49.4 -66.5 -38.1 18.6 10.2 58.9 83 83 A K H > S+ 0 0 79 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.923 110.3 51.5 -65.7 -41.9 20.1 9.1 55.6 84 84 A K H X S+ 0 0 26 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.895 109.1 51.0 -61.2 -38.6 19.2 5.5 56.5 85 85 A N H X S+ 0 0 38 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.849 107.6 51.5 -68.0 -35.4 15.6 6.7 57.2 86 86 A I H X S+ 0 0 66 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.870 108.0 53.0 -68.8 -35.9 15.4 8.5 53.8 87 87 A F H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.953 110.4 49.2 -61.4 -47.7 16.5 5.3 52.1 88 88 A L H X S+ 0 0 1 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.915 112.3 44.5 -57.4 -50.6 13.7 3.5 54.0 89 89 A Q H X S+ 0 0 50 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.847 113.1 53.1 -65.7 -33.4 10.9 5.9 53.1 90 90 A T H X S+ 0 0 3 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.904 108.4 48.5 -69.4 -40.1 12.2 6.0 49.5 91 91 A M H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.892 110.4 52.8 -65.3 -38.7 12.0 2.2 49.2 92 92 A I H X S+ 0 0 7 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.928 109.4 48.7 -61.3 -44.0 8.5 2.3 50.6 93 93 A K H X S+ 0 0 19 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.887 110.9 50.3 -64.1 -40.2 7.5 4.9 48.0 94 94 A L H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.868 109.4 50.0 -67.3 -38.4 9.0 2.8 45.2 95 95 A F H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.904 110.4 51.5 -67.4 -36.7 7.2 -0.4 46.3 96 96 A N H < S+ 0 0 37 -4,-2.1 4,-0.4 2,-0.2 -2,-0.2 0.896 110.2 48.3 -64.9 -39.8 4.0 1.6 46.4 97 97 A R H >< S+ 0 0 2 -4,-2.1 3,-1.2 1,-0.2 4,-0.3 0.924 109.3 54.2 -65.1 -42.5 4.6 2.9 42.9 98 98 A I H >< S+ 0 0 0 -4,-2.5 3,-0.9 1,-0.3 6,-0.3 0.924 111.6 42.9 -58.0 -45.7 5.3 -0.7 41.8 99 99 A K T 3< S+ 0 0 58 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.462 87.8 93.7 -82.3 2.2 2.0 -2.0 43.1 100 100 A S T < S+ 0 0 48 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.627 89.9 45.2 -66.9 -14.0 0.1 1.0 41.7 101 101 A K S <> S- 0 0 67 -3,-0.9 4,-2.6 -4,-0.3 3,-0.5 -0.979 89.3-119.0-131.3 146.4 -0.6 -1.1 38.6 102 102 A P H > S+ 0 0 68 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.855 111.3 56.0 -49.0 -44.1 -1.8 -4.7 38.4 103 103 A L H > S+ 0 0 1 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.915 113.4 38.8 -59.2 -45.8 1.3 -5.8 36.5 104 104 A G H > S+ 0 0 0 -3,-0.5 4,-2.2 -6,-0.3 -5,-0.2 0.846 113.6 55.5 -73.6 -34.6 3.7 -4.6 39.2 105 105 A E H X S+ 0 0 54 -4,-2.6 4,-2.4 -7,-0.3 -2,-0.2 0.888 109.5 48.4 -63.7 -37.0 1.4 -5.7 41.9 106 106 A K H X S+ 0 0 18 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.843 105.8 55.7 -72.5 -33.9 1.6 -9.2 40.4 107 107 A L H X S+ 0 0 0 -4,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.942 112.3 44.7 -62.3 -44.1 5.3 -9.2 40.1 108 108 A L H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.919 111.8 51.1 -65.2 -44.6 5.4 -8.5 43.8 109 109 A E H X S+ 0 0 25 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.871 109.8 50.5 -61.2 -38.5 2.8 -11.1 44.6 110 110 A M H X S+ 0 0 9 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.878 112.0 47.9 -66.7 -38.2 4.7 -13.7 42.6 111 111 A I H < S+ 0 0 0 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.914 110.9 50.0 -68.7 -43.3 7.9 -12.9 44.5 112 112 A I H < S+ 0 0 13 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.831 118.8 38.2 -64.0 -35.1 6.2 -13.0 48.0 113 113 A N H < S+ 0 0 30 -4,-1.7 2,-1.9 -5,-0.2 -1,-0.2 0.575 91.3 90.1 -93.5 -13.0 4.7 -16.4 47.3 114 114 A G < + 0 0 0 -4,-1.2 -1,-0.2 -5,-0.1 3,-0.1 -0.256 64.9 177.7 -80.0 52.8 7.6 -17.9 45.4 115 115 A I - 0 0 5 -2,-1.9 41,-0.1 1,-0.1 3,-0.1 -0.259 34.9-101.2 -60.0 139.8 9.1 -19.2 48.6 116 116 A P - 0 0 9 0, 0.0 71,-0.2 0, 0.0 72,-0.1 -0.230 40.5-101.4 -59.4 148.2 12.3 -21.2 48.2 117 117 A Y - 0 0 0 69,-2.0 2,-1.9 121,-0.2 69,-0.1 -0.409 40.4-105.9 -65.7 151.4 12.0 -25.0 48.4 118 118 A L S S+ 0 0 2 -3,-0.1 11,-2.2 70,-0.0 2,-0.3 -0.544 91.9 4.7 -83.4 77.9 13.0 -26.3 51.8 119 119 A G S S- 0 0 0 -2,-1.9 2,-0.2 9,-0.2 -2,-0.1 -0.902 70.5-122.5 143.9-172.3 16.4 -27.8 50.7 120 120 A D > - 0 0 8 -2,-0.3 3,-2.2 66,-0.1 68,-0.0 -0.838 53.1 -56.9-152.4-170.3 18.7 -28.1 47.7 121 121 A R T 3 S+ 0 0 126 1,-0.3 59,-0.0 -2,-0.2 0, 0.0 0.756 128.2 56.3 -49.6 -29.3 20.5 -30.6 45.5 122 122 A R T 3 S+ 0 0 85 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.624 86.2 97.9 -80.1 -14.8 22.2 -32.2 48.5 123 123 A V S < S- 0 0 9 -3,-2.2 -4,-0.0 1,-0.1 6,-0.0 -0.556 82.9-106.5 -81.1 136.6 19.0 -33.0 50.4 124 124 A P > - 0 0 60 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.282 27.6-119.4 -58.4 144.5 17.4 -36.5 50.3 125 125 A L T 3 S+ 0 0 63 1,-0.3 179,-0.2 180,-0.1 -2,-0.1 0.815 113.0 56.4 -55.0 -33.4 14.3 -36.7 48.2 126 126 A E T 3 S+ 0 0 90 179,-0.2 180,-2.9 180,-0.1 181,-1.6 0.444 102.5 73.0 -80.7 0.3 12.3 -37.7 51.3 127 127 A E E < -l 307 0E 54 -3,-2.2 2,-0.5 178,-0.2 181,-0.2 -0.845 59.0-151.6-125.7 158.9 13.3 -34.7 53.3 128 128 A F E -l 308 0E 0 179,-1.6 181,-0.7 -2,-0.3 182,-0.6 -0.984 23.7-169.9-114.9 124.4 12.7 -30.9 53.8 129 129 A N + 0 0 40 -11,-2.2 3,-0.1 -2,-0.5 -6,-0.1 -0.956 17.7 174.3-125.2 113.3 15.9 -29.4 55.3 130 130 A T + 0 0 2 -2,-0.5 2,-1.5 1,-0.2 6,-0.4 0.552 60.2 93.7 -90.5 -9.1 15.6 -25.8 56.5 131 131 A N + 0 0 40 4,-0.1 2,-0.3 -13,-0.1 -1,-0.2 -0.306 63.5 95.2 -85.2 54.6 19.1 -25.7 58.0 132 132 A I S >> S- 0 0 5 -2,-1.5 3,-2.0 -3,-0.1 4,-1.9 -0.984 82.2-113.3-140.8 148.0 20.9 -24.3 55.0 133 133 A A T 34 S+ 0 0 3 379,-0.5 380,-0.1 -2,-0.3 378,-0.1 0.586 111.2 58.7 -56.9 -17.4 21.9 -20.7 54.1 134 134 A S T 34 S+ 0 0 2 54,-0.1 55,-2.5 1,-0.1 -1,-0.3 0.469 115.9 33.3 -92.9 -1.5 19.6 -20.4 51.1 135 135 A V T <4 S+ 0 0 3 -3,-2.0 20,-0.9 1,-0.3 2,-0.4 0.757 115.4 40.1-117.7 -48.9 16.5 -21.1 53.2 136 136 A T E < - E 0 154A 2 -4,-1.9 2,-0.4 -6,-0.4 -1,-0.3 -0.859 53.0-175.1-112.8 142.8 16.8 -19.8 56.8 137 137 A V E - E 0 153A 2 16,-2.3 16,-1.8 -2,-0.4 2,-0.2 -0.990 25.7-123.4-131.7 139.6 18.3 -16.5 58.0 138 138 A N E -BE 22 152A 1 -116,-0.7 -116,-2.9 -2,-0.4 2,-0.4 -0.568 14.9-160.0 -91.8 150.4 18.7 -15.7 61.7 139 139 A K E -BE 21 151A 7 12,-3.0 12,-2.8 -118,-0.2 2,-0.5 -0.972 21.2-127.1-123.5 139.1 17.4 -12.9 63.9 140 140 A L E + E 0 150A 5 -120,-2.9 -120,-0.4 -2,-0.4 10,-0.2 -0.766 27.8 172.8 -89.4 122.5 18.9 -12.0 67.3 141 141 A I + 0 0 35 8,-2.6 9,-0.2 -2,-0.5 -1,-0.2 0.841 48.3 94.7 -94.3 -41.4 16.4 -11.7 70.1 142 142 A S S S- 0 0 10 7,-1.5 4,-0.1 1,-0.1 3,-0.1 0.133 86.8 -80.3 -49.5 164.5 18.7 -11.3 73.1 143 143 A N > - 0 0 100 1,-0.1 3,-0.7 2,-0.1 5,-0.2 -0.146 62.3 -77.8 -63.1 160.2 19.7 -7.9 74.6 144 144 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.259 113.5 38.0 -62.6 149.3 22.5 -5.8 72.9 145 145 A G T 3 S+ 0 0 78 -3,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.610 110.1 65.1 86.6 14.3 26.1 -6.8 73.5 146 146 A E < - 0 0 74 -3,-0.7 3,-0.3 -4,-0.1 -1,-0.1 -0.916 59.3-153.6-168.2 138.6 25.4 -10.5 73.4 147 147 A V + 0 0 72 -2,-0.3 -6,-0.1 1,-0.2 -5,-0.1 0.072 53.7 131.2-100.8 22.7 24.2 -13.2 70.9 148 148 A E S S+ 0 0 107 -5,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.623 70.0 37.6 -51.7 -19.0 22.9 -15.4 73.7 149 149 A R + 0 0 145 -3,-0.3 -8,-2.6 -6,-0.1 -7,-1.5 -0.912 65.7 164.8-144.5 116.9 19.5 -15.9 71.9 150 150 A K E -E 140 0A 77 -2,-0.4 2,-0.3 -10,-0.2 357,-0.2 -0.911 13.3-162.5-128.8 157.4 18.8 -16.3 68.1 151 151 A K E -E 139 0A 98 -12,-2.8 -12,-3.0 -2,-0.3 2,-0.2 -0.991 17.2-125.1-138.0 145.4 15.8 -17.4 66.0 152 152 A G E +EF 138 505A 0 353,-1.1 353,-2.5 -2,-0.3 2,-0.3 -0.570 24.1 180.0 -93.1 152.8 15.4 -18.6 62.4 153 153 A I E -EF 137 504A 0 -16,-1.8 -16,-2.3 351,-0.2 2,-0.3 -0.986 27.7-120.1-144.8 153.6 13.1 -17.2 59.8 154 154 A F E +E 136 0A 9 349,-1.9 2,-0.3 -2,-0.3 -113,-0.2 -0.742 37.0 179.8 -91.2 144.1 12.3 -18.0 56.2 155 155 A A - 0 0 1 -20,-0.9 -113,-0.1 -2,-0.3 3,-0.1 -0.968 28.4-167.5-143.4 158.9 12.9 -15.1 53.7 156 156 A N S S+ 0 0 0 -115,-2.2 34,-2.5 1,-0.3 2,-0.4 0.733 75.6 15.8-112.8 -42.6 12.6 -14.5 50.0 157 157 A L E -dg 42 190A 0 -116,-2.2 -114,-2.9 32,-0.2 2,-0.5 -0.995 48.5-172.3-143.7 137.6 14.4 -11.2 49.4 158 158 A I E -dg 43 191A 0 32,-2.1 34,-2.0 -2,-0.4 2,-0.6 -0.979 14.5-162.5-126.7 114.5 16.9 -8.9 51.3 159 159 A I E -dg 44 192A 0 -116,-2.9 -114,-2.8 -2,-0.5 34,-0.2 -0.887 10.7-176.7-102.8 122.5 17.6 -5.6 49.7 160 160 A F E -dg 45 193A 0 32,-3.6 34,-1.7 -2,-0.6 -112,-0.2 -0.490 31.5 -97.5-104.0 178.0 20.7 -3.7 50.9 161 161 A G - 0 0 0 -114,-2.8 -112,-0.3 -116,-0.5 34,-0.2 -0.271 64.0 -61.0 -83.8-178.9 22.0 -0.3 50.0 162 162 A P - 0 0 1 0, 0.0 -113,-1.6 0, 0.0 -1,-0.2 -0.097 41.5-133.8 -66.5 161.1 24.7 0.0 47.3 163 163 A G - 0 0 0 2,-0.5 -113,-0.1 5,-0.2 5,-0.1 0.034 64.2 -51.6 -88.2-154.0 28.2 -1.4 47.3 164 164 A P S S+ 0 0 2 0, 0.0 2,-0.8 0, 0.0 -90,-0.6 0.870 132.0 55.7 -51.5 -46.1 31.2 0.8 46.3 165 165 A V B > S-K 73 0D 4 1,-0.2 3,-1.5 3,-0.1 -2,-0.5 -0.829 73.7-158.9 -95.2 111.7 29.7 1.9 43.0 166 166 A L T 3 S+ 0 0 0 -94,-2.0 -1,-0.2 -2,-0.8 32,-0.1 0.853 88.0 49.4 -57.2 -40.7 26.3 3.5 43.7 167 167 A N T 3 S+ 0 0 28 -95,-0.4 2,-0.9 1,-0.2 -1,-0.3 0.349 86.9 91.0 -85.7 8.2 24.9 3.1 40.2 168 168 A E < - 0 0 36 -3,-1.5 -5,-0.2 -96,-0.2 -1,-0.2 -0.594 58.8-177.9-104.6 73.5 25.8 -0.6 39.9 169 169 A N + 0 0 32 -2,-0.9 2,-0.3 26,-0.1 25,-0.2 -0.382 7.6 178.5 -66.4 144.5 22.6 -2.3 41.2 170 170 A E E -H 193 0A 76 23,-1.8 23,-2.1 -2,-0.1 2,-0.5 -0.993 28.9-140.6-154.5 145.1 22.8 -6.1 41.3 171 171 A T E -H 192 0A 13 -2,-0.3 2,-0.4 21,-0.2 21,-0.2 -0.916 27.3-163.3-106.3 130.7 20.8 -9.1 42.3 172 172 A I E -H 191 0A 9 19,-3.5 19,-2.6 -2,-0.5 2,-0.3 -0.927 7.2-157.5-121.1 138.0 22.8 -11.9 43.9 173 173 A D - 0 0 12 -2,-0.4 2,-0.6 17,-0.2 17,-0.1 -0.726 25.9-106.6-109.7 163.6 22.0 -15.6 44.6 174 174 A I - 0 0 6 15,-0.5 7,-0.7 -2,-0.3 8,-0.4 -0.785 27.9-166.1 -97.3 121.8 23.4 -17.9 47.2 175 175 A G E -MN 180 514F 1 -2,-0.6 339,-2.6 339,-0.5 2,-0.4 -0.817 5.3-177.0-103.9 143.6 25.9 -20.6 46.2 176 176 A I E > S-M 179 0F 7 3,-2.6 3,-1.1 -2,-0.4 337,-0.1 -0.980 72.3 -4.7-140.7 125.5 26.8 -23.5 48.5 177 177 A Q T 3 S- 0 0 107 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.945 130.5 -55.1 55.1 50.7 29.3 -26.2 47.6 178 178 A N T 3 S+ 0 0 134 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.593 119.0 100.5 62.4 13.7 29.8 -24.8 44.1 179 179 A H E < -M 176 0F 72 -3,-1.1 -3,-2.6 5,-0.0 2,-0.5 -0.934 61.0-141.7-130.8 154.9 26.1 -25.0 43.3 180 180 A F E > -M 175 0F 59 -2,-0.3 3,-2.1 -5,-0.2 4,-0.3 -0.940 3.1-162.7-120.9 114.1 23.1 -22.6 43.2 181 181 A A G > >S+ 0 0 6 -7,-0.7 6,-2.5 -2,-0.5 3,-1.0 0.802 94.6 62.2 -59.4 -30.2 19.7 -23.6 44.4 182 182 A S G 3 5S+ 0 0 1 -8,-0.4 60,-1.9 1,-0.2 -1,-0.3 0.516 106.9 45.1 -75.2 -3.1 18.3 -20.7 42.5 183 183 A R G < 5S+ 0 0 59 -3,-2.1 -1,-0.2 58,-0.2 -2,-0.2 0.321 109.0 55.5-119.1 3.0 19.6 -22.2 39.3 184 184 A E T < 5S- 0 0 36 -3,-1.0 -2,-0.1 -4,-0.3 57,-0.1 0.085 118.2 -89.9-126.9 25.6 18.5 -25.8 39.9 185 185 A G T 5S+ 0 0 0 55,-1.7 -3,-0.1 -4,-0.1 56,-0.1 0.052 107.8 85.7 95.4 -27.1 14.7 -25.5 40.5 186 186 A F S - 0 0 38 -2,-0.4 3,-0.8 1,-0.2 14,-0.1 -0.760 11.5-161.4 -89.9 121.2 18.2 7.1 21.7 205 205 A V T 3 S+ 0 0 20 -2,-0.6 -1,-0.2 1,-0.2 564,-0.1 0.959 92.5 52.2 -61.9 -53.7 20.3 7.1 18.4 206 206 A Q T 3 S+ 0 0 56 563,-0.1 -1,-0.2 2,-0.0 2,-0.1 0.526 120.6 35.3 -62.5 -5.2 17.3 6.6 16.1 207 207 A E S < S- 0 0 55 -3,-0.8 2,-0.3 558,-0.0 -4,-0.0 -0.390 85.2-103.5-127.4-155.7 15.7 9.6 17.9 208 208 A N - 0 0 50 -2,-0.1 2,-1.1 3,-0.0 -3,-0.1 -0.983 14.6-128.6-141.4 151.4 16.6 13.0 19.4 209 209 A K S > S- 0 0 13 -2,-0.3 3,-1.2 1,-0.2 -6,-0.0 -0.682 91.8 -47.7-100.2 78.5 17.0 14.4 23.0 210 210 A G T 3 S- 0 0 47 -2,-1.1 -1,-0.2 1,-0.3 3,-0.1 0.614 91.3 -92.8 67.8 10.7 14.8 17.5 22.7 211 211 A A T 3 S+ 0 0 38 1,-0.2 2,-0.5 2,-0.0 -1,-0.3 0.830 90.0 133.9 52.4 38.9 16.8 18.0 19.5 212 212 A S < + 0 0 27 -3,-1.2 -1,-0.2 4,-0.1 543,-0.1 -0.916 29.8 171.5-126.4 108.3 19.4 20.1 21.3 213 213 A I S S+ 0 0 26 -2,-0.5 -1,-0.1 1,-0.2 4,-0.1 0.623 88.8 50.1 -84.7 -17.1 23.1 19.6 20.7 214 214 A F S S+ 0 0 88 2,-0.1 -1,-0.2 540,-0.1 2,-0.2 0.598 112.0 57.5 -93.8 -14.6 24.0 22.7 22.6 215 215 A N S S- 0 0 66 1,-0.1 2,-0.2 -5,-0.0 199,-0.1 -0.494 108.1 -69.3-105.5 178.1 21.7 21.7 25.5 216 216 A R - 0 0 97 -2,-0.2 2,-0.3 197,-0.2 198,-0.2 -0.505 52.7-154.2 -72.2 133.2 21.8 18.5 27.6 217 217 A R + 0 0 68 -2,-0.2 2,-0.1 196,-0.1 -7,-0.1 -0.708 42.8 37.9-109.0 160.7 20.8 15.3 25.8 218 218 A G S S- 0 0 0 -2,-0.3 195,-2.0 -14,-0.1 196,-0.5 -0.379 70.8 -91.6 100.6 179.4 19.4 12.1 26.9 219 219 A Y E -PQ 202 412G 22 -17,-2.7 -17,-2.4 193,-0.2 2,-0.3 -0.974 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