==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-FEB-01 1I1E . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.ESWARAMOORTHY,D.KUMARAN,S.SWAMINATHAN . 1287 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54305.0 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 . 27 2.1 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 . 6 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 . 0 0.0 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 . 122 9.5 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 . 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 0 2 5 3 1 1 0 2 2 1 0 0 1 0 0 2 0 0 1 0 0 1 0 0 0 0 3 RESIDUES PER ALPHA HELIX . 2 0 3 1 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 . 12 13 7 8 6 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 . 8 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 0 136 0, 0.0 2,-0.4 0, 0.0 98,-0.0 0.000 360.0 360.0 360.0 178.5 41.4 6.5 47.1 2 2 A V - 0 0 7 97,-0.1 2,-0.6 37,-0.0 107,-0.0 -0.863 360.0-153.8-105.9 137.5 38.0 5.3 48.3 3 3 A T - 0 0 98 -2,-0.4 2,-0.5 37,-0.0 37,-0.3 -0.935 2.6-156.3-112.8 118.5 37.5 3.4 51.5 4 4 A I - 0 0 13 -2,-0.6 35,-0.2 35,-0.1 34,-0.1 -0.798 20.5-137.4 -91.0 129.1 34.5 1.1 51.9 5 5 A N - 0 0 46 33,-3.1 2,-0.4 -2,-0.5 33,-0.0 -0.301 10.3-137.8 -83.1 171.5 33.5 0.6 55.5 6 6 A N + 0 0 122 31,-0.1 2,-0.3 -2,-0.1 31,-0.1 -0.994 34.0 131.2-134.7 138.9 32.5 -2.7 57.2 7 7 A F - 0 0 12 -2,-0.4 2,-0.4 78,-0.1 3,-0.0 -0.975 42.4-117.4-171.1 168.5 29.9 -3.6 59.7 8 8 A N > - 0 0 84 -2,-0.3 3,-2.7 1,-0.1 77,-0.0 -0.914 33.1-114.3-118.4 147.1 27.1 -6.0 60.5 9 9 A Y T 3 S+ 0 0 23 -2,-0.4 -1,-0.1 1,-0.3 73,-0.1 0.875 115.6 54.6 -46.3 -46.1 23.4 -4.9 60.8 10 10 A N T 3 S+ 0 0 115 71,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.462 80.2 123.6 -71.9 -0.5 23.5 -5.8 64.5 11 11 A D S < S- 0 0 45 -3,-2.7 2,-0.0 1,-0.1 -4,-0.0 -0.229 70.8 -95.4 -60.0 150.2 26.4 -3.6 65.3 12 12 A P - 0 0 104 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.328 34.7-107.8 -68.8 150.3 25.9 -0.9 68.0 13 13 A I + 0 0 72 1,-0.1 6,-0.2 -3,-0.1 21,-0.0 -0.623 36.2 174.0 -76.5 130.5 24.9 2.7 67.2 14 14 A D - 0 0 78 4,-1.6 5,-0.2 -2,-0.3 -1,-0.1 0.256 43.0-124.7-120.5 7.7 27.9 5.0 67.8 15 15 A N S S+ 0 0 52 3,-1.5 4,-0.2 1,-0.2 -2,-0.1 0.581 98.6 69.3 58.4 10.8 26.2 8.2 66.4 16 16 A N S S- 0 0 76 2,-0.5 -1,-0.2 3,-0.0 3,-0.1 0.708 118.2 -2.0-118.1 -65.3 29.2 8.5 64.1 17 17 A N S S+ 0 0 54 1,-0.3 20,-2.5 19,-0.1 2,-0.4 0.476 136.1 44.6-109.1 -7.9 29.3 5.8 61.4 18 18 A I E S+A 36 0A 8 18,-0.2 -4,-1.6 2,-0.0 -3,-1.5 -0.960 82.7 157.9-137.4 113.9 26.2 3.9 62.5 19 19 A I E -A 35 0A 0 16,-2.5 16,-2.9 -2,-0.4 2,-0.8 -0.767 51.8-110.8-135.6 176.9 23.3 6.1 63.3 20 20 A M E -A 34 0A 43 120,-0.3 120,-3.3 -2,-0.2 14,-0.2 -0.910 48.8-167.3-110.4 96.0 19.5 6.7 63.8 21 21 A M E -AB 33 139A 0 12,-2.4 12,-2.2 -2,-0.8 118,-0.2 -0.443 22.4-140.8 -85.9 159.4 18.9 8.9 60.8 22 22 A E E - B 0 138A 7 116,-2.0 116,-0.7 10,-0.2 10,-0.1 -0.923 30.0-132.9-121.8 96.8 15.7 10.9 60.1 23 23 A P > - 0 0 1 0, 0.0 3,-2.2 0, 0.0 5,-0.4 -0.164 16.4-115.9 -51.9 141.9 15.1 10.7 56.3 24 24 A P G > S+ 0 0 10 0, 0.0 3,-1.3 0, 0.0 4,-0.1 0.844 114.5 52.1 -48.0 -44.1 14.4 13.9 54.5 25 25 A F G 3 S+ 0 0 9 1,-0.3 27,-0.1 2,-0.1 488,-0.1 0.543 90.0 78.4 -76.2 -4.4 10.9 12.8 53.5 26 26 A A G X S- 0 0 14 -3,-2.2 3,-1.6 25,-0.1 -1,-0.3 0.683 90.7-143.1 -74.8 -18.1 10.0 12.0 57.1 27 27 A R T < - 0 0 118 -3,-1.3 484,-0.1 -4,-0.4 -2,-0.1 0.897 61.6 -61.1 55.4 44.7 9.5 15.7 57.7 28 28 A G T 3 S+ 0 0 24 -5,-0.4 -1,-0.3 1,-0.2 2,-0.2 0.585 119.6 93.7 62.2 10.1 10.9 15.5 61.2 29 29 A T < + 0 0 97 -3,-1.6 -1,-0.2 2,-0.1 0, 0.0 -0.674 57.8 38.2-123.2 180.0 8.2 13.1 62.3 30 30 A G S S- 0 0 57 -2,-0.2 -4,-0.0 -3,-0.1 0, 0.0 0.144 94.8 -40.0 66.2 171.1 7.8 9.3 62.6 31 31 A R - 0 0 137 1,-0.1 2,-0.2 -9,-0.0 -2,-0.1 0.069 59.4-112.2 -61.9 174.7 10.5 6.8 63.6 32 32 A Y - 0 0 21 -10,-0.1 2,-0.4 108,-0.0 -10,-0.2 -0.637 20.7-128.1-107.1 165.2 14.1 6.8 62.7 33 33 A Y E -A 21 0A 17 -12,-2.2 -12,-2.4 -2,-0.2 2,-0.5 -0.960 19.1-120.8-120.3 130.9 16.1 4.4 60.5 34 34 A K E -A 20 0A 34 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.548 42.6-171.8 -66.6 119.5 19.3 2.6 61.5 35 35 A A E -A 19 0A 0 -16,-2.9 -16,-2.5 -2,-0.5 2,-0.4 -0.944 15.7-150.0-122.5 142.7 21.7 3.8 58.8 36 36 A F E -AC 18 44A 0 8,-2.4 8,-2.8 -2,-0.4 2,-1.3 -0.922 15.9-133.1-114.6 130.5 25.3 2.8 58.0 37 37 A K E + C 0 43A 9 -20,-2.5 6,-0.2 -2,-0.4 -32,-0.1 -0.636 23.9 179.3 -80.6 92.4 28.0 5.0 56.5 38 38 A I E S- 0 0 0 -2,-1.3 -33,-3.1 4,-0.7 2,-0.3 0.833 72.6 -15.2 -65.8 -30.4 29.3 2.8 53.7 39 39 A T E > S- C 0 42A 2 3,-1.4 3,-2.3 -35,-0.2 -1,-0.2 -0.940 102.9 -51.7-159.1 170.0 31.8 5.6 52.8 40 40 A D T 3 S+ 0 0 89 -2,-0.3 115,-0.1 -37,-0.3 -2,-0.0 -0.171 124.7 0.4 -49.8 140.9 32.1 9.3 53.5 41 41 A R T 3 S+ 0 0 5 113,-0.2 116,-2.4 1,-0.1 115,-2.4 0.515 113.1 103.9 56.0 6.4 28.9 11.2 52.8 42 42 A I E < -Cd 39 157A 0 -3,-2.3 -3,-1.4 114,-0.2 -4,-0.7 -0.973 48.5-174.0-125.3 126.5 27.2 8.0 51.7 43 43 A W E -Cd 37 158A 0 114,-3.3 116,-3.1 -2,-0.5 2,-0.5 -0.878 13.9-151.2-118.8 148.3 24.7 6.1 53.8 44 44 A I E -Cd 36 159A 0 -8,-2.8 -8,-2.4 -2,-0.3 116,-0.2 -0.964 5.8-171.1-118.1 123.2 22.9 2.8 53.4 45 45 A I - 0 0 0 114,-3.0 2,-2.8 -2,-0.5 116,-0.5 -0.876 14.0-153.6-114.9 97.6 19.4 2.2 55.0 46 46 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 114,-0.1 -0.295 59.6 96.0 -67.2 59.4 18.7 -1.5 54.6 47 47 A E S S- 0 0 19 -2,-2.8 114,-3.2 40,-0.1 -2,-0.1 -0.969 82.9 -81.8-147.0 160.9 14.9 -1.1 54.6 48 48 A R - 0 0 26 -2,-0.3 2,-0.7 30,-0.3 115,-0.2 -0.318 42.7-119.6 -64.1 143.3 12.0 -0.8 52.2 49 49 A Y + 0 0 1 113,-1.3 -1,-0.1 112,-0.2 144,-0.0 -0.796 43.3 162.9 -85.4 114.7 11.4 2.6 50.7 50 50 A T > + 0 0 55 -2,-0.7 3,-2.6 113,-0.1 2,-0.5 0.499 24.1 127.6-113.0 -7.6 7.9 3.5 51.8 51 51 A F T 3 S+ 0 0 21 1,-0.3 3,-0.1 466,-0.1 -25,-0.1 -0.351 87.4 3.9 -58.6 108.0 7.9 7.3 51.3 52 52 A G T 3 S+ 0 0 23 -2,-0.5 466,-2.2 1,-0.3 2,-0.3 0.429 110.6 108.8 96.9 1.7 4.8 8.0 49.2 53 53 A Y < - 0 0 34 -3,-2.6 -1,-0.3 464,-0.1 466,-0.1 -0.821 65.5-126.3-115.3 153.4 3.5 4.5 49.1 54 54 A K >> - 0 0 95 -2,-0.3 3,-1.7 464,-0.1 4,-0.5 -0.782 26.5-121.8 -94.4 136.0 0.6 2.7 50.7 55 55 A P G >4 S+ 0 0 108 0, 0.0 3,-1.1 0, 0.0 4,-0.2 0.819 114.0 53.0 -44.3 -39.0 1.3 -0.4 52.8 56 56 A E G >4 S+ 0 0 118 1,-0.2 3,-2.7 2,-0.2 -3,-0.0 0.824 91.0 75.1 -70.7 -28.1 -1.0 -2.4 50.5 57 57 A D G <4 S+ 0 0 11 -3,-1.7 -1,-0.2 1,-0.3 4,-0.1 0.728 82.6 70.8 -55.3 -20.8 0.8 -1.2 47.4 58 58 A F G << S+ 0 0 17 -3,-1.1 16,-0.4 -4,-0.5 -1,-0.3 0.691 87.4 77.4 -71.4 -16.7 3.6 -3.6 48.4 59 59 A N S < S- 0 0 86 -3,-2.7 2,-0.3 -4,-0.2 15,-0.1 -0.610 96.9-101.4 -90.5 154.8 1.4 -6.6 47.5 60 60 A K + 0 0 97 -2,-0.2 2,-0.2 366,-0.1 -2,-0.1 -0.612 54.3 164.5 -75.4 129.9 0.8 -7.6 43.9 61 61 A S - 0 0 48 -2,-0.3 -1,-0.0 2,-0.3 -4,-0.0 -0.595 56.1 -83.0-130.5-167.6 -2.6 -6.3 42.7 62 62 A S S S+ 0 0 107 -2,-0.2 461,-1.9 367,-0.1 462,-0.3 0.054 106.1 78.0 -90.5 26.2 -4.4 -5.7 39.4 63 63 A G E -I 522 0B 7 459,-0.2 -2,-0.3 460,-0.1 2,-0.3 -0.646 61.6-157.8-123.5-179.0 -2.6 -2.4 39.2 64 64 A I E -I 521 0B 0 457,-1.6 457,-2.3 -2,-0.2 3,-0.1 -0.975 16.8-149.1-157.2 154.3 0.9 -1.2 38.2 65 65 A F S S+ 0 0 34 -2,-0.3 2,-0.5 1,-0.3 454,-0.1 0.812 88.3 39.2 -95.4 -39.3 3.0 1.9 38.9 66 66 A N > - 0 0 39 3,-0.2 3,-1.1 1,-0.1 365,-0.3 -0.956 66.8-148.4-119.5 128.1 5.0 2.0 35.6 67 67 A R T 3 S+ 0 0 42 -2,-0.5 192,-0.1 1,-0.2 364,-0.1 0.499 95.3 47.6 -69.6 -3.8 3.5 1.2 32.2 68 68 A D T 3 S+ 0 0 25 380,-0.1 2,-0.4 362,-0.1 -1,-0.2 0.087 92.5 81.4-128.1 27.6 6.8 -0.2 30.9 69 69 A V S < S- 0 0 32 -3,-1.1 2,-1.6 360,-0.1 362,-0.2 -0.997 70.9-131.5-137.9 132.5 8.1 -2.6 33.5 70 70 A C - 0 0 10 307,-0.4 2,-0.3 -2,-0.4 360,-0.2 -0.695 46.4-146.1 -78.6 93.7 7.3 -6.2 34.2 71 71 A E E -J 429 0C 0 358,-2.1 358,-1.3 -2,-1.6 2,-0.4 -0.489 13.4-153.7 -76.6 128.7 6.9 -5.4 37.9 72 72 A Y E -J 428 0C 21 -2,-0.3 94,-1.8 356,-0.2 2,-0.4 -0.823 10.6-164.3-102.5 135.1 7.9 -7.9 40.7 73 73 A Y + 0 0 1 354,-1.7 92,-0.1 -2,-0.4 -14,-0.1 -0.926 24.3 148.0-121.2 143.8 6.3 -7.8 44.1 74 74 A D > - 0 0 32 90,-0.5 3,-1.3 -16,-0.4 -15,-0.1 -0.520 21.0-168.3-173.3 94.8 7.3 -9.3 47.4 75 75 A P T 3 S+ 0 0 53 0, 0.0 -16,-0.1 0, 0.0 -27,-0.1 0.482 84.1 67.8 -68.1 -4.0 6.5 -7.5 50.6 76 76 A D T > + 0 0 86 2,-0.0 3,-1.4 3,-0.0 4,-0.1 0.601 66.4 118.0 -92.1 -15.3 8.7 -9.8 52.6 77 77 A Y T < S+ 0 0 21 -3,-1.3 -29,-0.2 1,-0.3 -3,-0.1 -0.324 89.1 5.9 -54.2 130.2 12.0 -8.6 51.1 78 78 A L T 3 S+ 0 0 9 1,-0.1 -30,-0.3 -31,-0.1 -1,-0.3 0.838 87.7 132.4 63.0 38.7 14.1 -7.2 54.0 79 79 A N < + 0 0 84 -3,-1.4 2,-0.3 -32,-0.1 -2,-0.1 0.292 60.9 51.2-103.6 12.6 11.7 -8.2 56.8 80 80 A T S > S- 0 0 57 -4,-0.1 4,-2.4 1,-0.1 3,-0.3 -0.978 85.0-115.1-143.0 154.3 14.3 -9.7 59.1 81 81 A N H > S+ 0 0 80 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.886 117.8 53.3 -55.2 -42.1 17.6 -8.5 60.6 82 82 A D H > S+ 0 0 109 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.867 108.0 50.0 -63.5 -35.3 19.4 -11.3 58.7 83 83 A K H > S+ 0 0 79 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.911 111.6 49.8 -68.4 -39.7 17.8 -10.1 55.4 84 84 A K H X S+ 0 0 26 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.941 109.6 49.4 -63.1 -48.7 18.9 -6.6 56.2 85 85 A N H X S+ 0 0 34 -4,-3.0 4,-3.3 1,-0.2 5,-0.3 0.888 109.2 52.9 -58.7 -39.4 22.5 -7.6 57.0 86 86 A I H X S+ 0 0 65 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.910 108.0 51.5 -62.4 -39.9 22.6 -9.6 53.7 87 87 A F H X S+ 0 0 2 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.959 112.5 47.0 -59.1 -50.0 21.4 -6.3 52.0 88 88 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.941 111.9 47.3 -56.3 -54.5 24.3 -4.5 53.8 89 89 A Q H X S+ 0 0 45 -4,-3.3 4,-1.7 1,-0.2 -1,-0.2 0.798 113.2 51.3 -60.5 -29.1 27.0 -7.1 53.0 90 90 A T H X S+ 0 0 2 -4,-1.9 4,-2.8 -5,-0.3 -2,-0.2 0.943 107.7 49.9 -74.1 -48.3 25.8 -7.1 49.4 91 91 A M H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.913 111.1 51.6 -54.5 -42.8 25.9 -3.3 49.0 92 92 A I H X S+ 0 0 8 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.911 109.5 49.1 -61.5 -42.9 29.5 -3.5 50.4 93 93 A K H X S+ 0 0 20 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.919 112.4 48.6 -64.6 -40.7 30.4 -6.1 47.9 94 94 A L H X S+ 0 0 1 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.935 109.7 50.1 -64.6 -47.7 29.0 -4.0 45.0 95 95 A F H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.921 111.3 50.6 -58.0 -40.6 30.7 -0.8 46.1 96 96 A N H X S+ 0 0 42 -4,-2.2 4,-1.0 1,-0.2 -1,-0.2 0.909 109.4 50.2 -63.4 -40.1 34.0 -2.8 46.3 97 97 A R H < S+ 0 0 3 -4,-2.2 3,-0.4 1,-0.2 -1,-0.2 0.903 109.3 53.0 -63.3 -39.0 33.3 -4.1 42.8 98 98 A I H >< S+ 0 0 0 -4,-2.7 3,-0.9 1,-0.2 6,-0.3 0.925 111.5 43.2 -62.3 -46.6 32.7 -0.5 41.6 99 99 A K H 3< S+ 0 0 55 -4,-2.4 6,-0.3 5,-0.2 -1,-0.2 0.610 87.5 92.9 -78.0 -8.1 36.0 0.8 43.0 100 100 A S T 3< S+ 0 0 51 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.1 0.574 90.3 48.1 -60.6 -8.3 37.9 -2.2 41.7 101 101 A K S X> S- 0 0 71 -3,-0.9 4,-2.5 -4,-0.1 3,-0.7 -0.991 88.5-119.9-136.1 145.1 38.5 -0.1 38.6 102 102 A P H 3> S+ 0 0 72 0, 0.0 4,-3.3 0, 0.0 5,-0.3 0.905 112.8 54.6 -43.3 -56.8 39.8 3.5 38.1 103 103 A L H 3> S+ 0 0 1 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.858 112.9 43.3 -49.6 -41.8 36.6 4.5 36.3 104 104 A G H <> S+ 0 0 0 -3,-0.7 4,-2.4 -6,-0.3 -5,-0.2 0.890 111.7 51.9 -74.2 -40.7 34.5 3.3 39.2 105 105 A E H X S+ 0 0 51 -4,-2.5 4,-3.1 -7,-0.3 -2,-0.2 0.944 111.1 49.6 -60.1 -46.0 36.7 4.7 41.9 106 106 A K H X S+ 0 0 19 -4,-3.3 4,-2.7 2,-0.2 5,-0.2 0.878 107.4 52.6 -61.7 -40.7 36.6 8.1 40.2 107 107 A L H X S+ 0 0 0 -4,-1.6 4,-2.0 -5,-0.3 -1,-0.2 0.949 114.3 44.3 -59.6 -45.7 32.8 8.0 39.8 108 108 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.909 112.8 50.5 -64.3 -43.9 32.6 7.3 43.6 109 109 A E H X S+ 0 0 29 -4,-3.1 4,-2.2 2,-0.2 -1,-0.2 0.873 109.5 51.0 -62.8 -38.1 35.3 10.0 44.4 110 110 A M H X S+ 0 0 5 -4,-2.7 4,-1.1 -5,-0.2 -1,-0.2 0.920 113.2 46.6 -64.3 -43.1 33.4 12.6 42.4 111 111 A I H < S+ 0 0 0 -4,-2.0 -2,-0.2 -5,-0.2 3,-0.2 0.907 112.1 48.1 -66.2 -45.0 30.2 11.7 44.2 112 112 A I H < S+ 0 0 14 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.917 118.6 40.9 -62.3 -43.9 31.8 11.8 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379,-0.5 378,-0.1 377,-0.3 -2,-0.1 0.499 112.1 59.0 -62.0 -3.9 16.1 19.6 53.8 134 134 A S T 34 S+ 0 0 1 54,-0.1 55,-2.1 40,-0.0 -1,-0.3 0.432 115.3 30.5-104.7 -0.5 18.5 19.3 50.9 135 135 A V T <4 S+ 0 0 4 -3,-2.1 20,-0.7 1,-0.3 2,-0.4 0.674 116.7 44.8-122.0 -40.9 21.7 20.0 52.9 136 136 A T E < - E 0 154A 1 -4,-2.1 2,-0.3 -6,-0.3 -1,-0.3 -0.881 52.1-179.2-117.3 144.1 21.2 18.7 56.4 137 137 A V E - E 0 153A 1 16,-2.3 16,-2.7 -2,-0.4 2,-0.2 -0.962 25.6-123.7-132.8 147.8 19.7 15.5 57.7 138 138 A N E -BE 22 152A 2 -116,-0.7 -116,-2.0 -2,-0.3 2,-0.4 -0.595 13.6-160.1 -98.6 159.4 19.3 14.6 61.4 139 139 A K E -BE 21 151A 6 12,-2.0 12,-2.2 -118,-0.2 2,-0.7 -0.999 26.2-121.0-133.8 132.7 20.5 11.7 63.6 140 140 A L E + E 0 150A 18 -120,-3.3 -120,-0.3 -2,-0.4 10,-0.2 -0.657 31.5 175.3 -77.6 111.9 19.0 10.8 66.9 141 141 A I + 0 0 23 8,-1.7 9,-0.2 -2,-0.7 -1,-0.2 0.841 51.2 87.7 -85.4 -36.9 21.8 11.0 69.5 142 142 A S S S- 0 0 10 7,-1.7 3,-0.1 1,-0.1 4,-0.1 -0.014 89.2 -86.3 -59.5 167.0 19.7 10.3 72.6 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6.4-158.9-113.9 141.1 15.4 10.6 43.8 173 173 A D - 0 0 15 -2,-0.4 2,-0.5 17,-0.2 17,-0.1 -0.706 26.8-102.2-111.9 165.2 16.2 14.3 44.4 174 174 A I - 0 0 6 15,-0.4 7,-0.7 -2,-0.2 2,-0.4 -0.776 29.1-165.4 -96.0 123.6 14.7 16.8 47.0 175 175 A G E -LM 180 514E 2 339,-0.6 339,-3.2 -2,-0.5 2,-0.4 -0.868 6.6-179.0-107.4 138.0 12.2 19.4 46.0 176 176 A I E > S-L 179 0E 6 3,-2.8 3,-1.2 -2,-0.4 337,-0.1 -0.975 72.0 -8.7-138.5 121.3 11.3 22.3 48.2 177 177 A Q T 3 S- 0 0 110 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.947 129.2 -54.6 56.2 50.8 8.7 24.9 47.3 178 178 A N T 3 S+ 0 0 136 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.474 119.6 103.0 66.3 3.6 8.3 23.5 43.8 179 179 A H E < -L 176 0E 70 -3,-1.2 -3,-2.8 5,-0.0 2,-0.5 -0.864 59.3-145.1-121.0 154.5 12.0 23.8 43.1 180 180 A F E > -L 175 0E 54 -2,-0.3 3,-1.8 -5,-0.2 -5,-0.2 -0.950 4.7-163.9-121.0 116.1 15.0 21.4 43.0 181 181 A A G > >S+ 0 0 7 -7,-0.7 6,-2.7 -2,-0.5 3,-1.2 0.798 93.6 63.7 -63.9 -28.7 18.4 22.5 44.1 182 182 A S G 3 5S+ 0 0 1 -8,-0.4 60,-1.6 1,-0.2 -1,-0.3 0.416 106.1 46.0 -76.3 4.4 19.9 19.4 42.3 183 183 A R G < 5S+ 0 0 50 -3,-1.8 -1,-0.2 58,-0.2 61,-0.2 0.280 108.0 55.5-125.9 6.5 18.6 21.0 39.1 184 184 A E T < 5S- 0 0 34 -3,-1.2 57,-0.1 -4,-0.2 -2,-0.1 -0.062 119.4 -85.9-134.0 37.2 19.8 24.5 39.6 185 185 A G T 5S+ 0 0 0 55,-2.1 -3,-0.1 -3,-0.1 56,-0.1 0.073 110.4 85.8 87.0 -24.4 23.5 24.3 40.2 186 186 A F S - 0 0 33 3,-0.1 3,-0.7 -3,-0.1 -1,-0.1 -0.618 51.8-160.0-176.6 114.2 18.4 -21.4 20.5 213 213 A I T 3 S+ 0 0 19 1,-0.2 4,-0.1 -2,-0.2 -1,-0.1 0.647 93.3 62.0 -69.3 -19.0 14.7 -20.6 20.9 214 214 A F T 3 S+ 0 0 72 540,-0.1 -1,-0.2 2,-0.1 2,-0.2 0.743 99.5 59.5 -81.5 -23.5 14.0 -23.8 22.9 215 215 A N S < S- 0 0 65 -3,-0.7 199,-0.1 1,-0.2 -3,-0.1 -0.477 108.6 -73.4 -97.2 170.5 16.4 -22.9 25.8 216 216 A R - 0 0 99 197,-0.2 2,-0.4 -2,-0.2 -1,-0.2 -0.382 56.9-151.1 -61.9 144.1 16.1 -19.8 28.0 217 217 A R + 0 0 59 196,-0.1 2,-0.2 -4,-0.1 -7,-0.1 -0.932 41.8 34.5-126.3 148.3 17.1 -16.7 26.0 218 218 A G S S- 0 0 0 -2,-0.4 195,-2.2 -9,-0.2 196,-0.4 -0.593 72.0 -84.6 112.2-176.2 18.7 -13.4 27.0 219 219 A Y E -PQ 202 412G 11 -17,-2.6 -17,-2.3 193,-0.2 2,-0.3 -0.976 27.1-134.0-134.6 146.2 21.2 -12.1 29.5 220 220 A F E -P 201 0G 0 191,-2.3 -19,-0.2 -2,-0.3 2,-0.2 -0.747 31.8-106.2-100.7 151.0 20.8 -10.9 33.1 221 221 A S - 0 0 7 -21,-2.1 -22,-0.1 -2,-0.3 147,-0.1 -0.442 17.8-119.3 -81.5 148.4 22.3 -7.7 34.4 222 222 A D >> - 0 0 1 145,-0.4 3,-2.2 1,-0.2 4,-1.6 -0.745 22.8-144.0 -81.8 110.7 25.3 -7.2 36.6 223 223 A P H 3> S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.747 97.9 66.0 -47.9 -27.2 23.8 -5.4 39.7 224 224 A A H 3> S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.856 103.1 44.7 -65.1 -36.3 27.0 -3.4 39.9 225 225 A L H <> S+ 0 0 3 -3,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.882 110.1 54.3 -75.1 -38.2 26.2 -1.7 36.6 226 226 A I H X S+ 0 0 21 -4,-1.6 4,-1.3 1,-0.2 -2,-0.2 0.879 111.6 46.6 -61.6 -36.0 22.6 -1.2 37.6 227 227 A L H X S+ 0 0 0 -4,-2.0 4,-2.8 -5,-0.2 -2,-0.2 0.892 109.9 51.3 -72.3 -42.3 24.0 0.6 40.7 228 228 A M H X S+ 0 0 1 -4,-2.0 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57.7-170.9-138.4 103.2 25.7 27.2 61.7 312 312 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.633 89.3 65.6 -62.3 -14.3 28.2 29.5 63.4 313 313 A N T 3 S+ 0 0 138 2,-0.1 -3,-0.0 -3,-0.1 2,-0.0 0.743 71.8 109.4 -81.7 -26.9 30.7 26.6 63.1 314 314 A I < - 0 0 21 -3,-1.4 2,-1.0 -6,-0.2 -6,-0.1 -0.300 67.7-135.6 -55.8 127.9 30.9 26.6 59.4 315 315 A N > - 0 0 81 1,-0.2 4,-1.7 -8,-0.1 5,-0.3 -0.781 11.7-156.3 -89.0 103.0 34.3 27.8 58.2 316 316 A I H > S+ 0 0 35 -2,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.848 89.0 48.4 -46.8 -46.6 33.6 30.1 55.3 317 317 A N H > S+ 0 0 106 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.965 105.7 55.5 -63.1 -53.9 37.0 29.7 53.7 318 318 A I H > S+ 0 0 46 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.872 112.7 43.1 -47.1 -45.9 37.1 25.9 53.8 319 319 A Y H X S+ 0 0 7 -4,-1.7 4,-3.2 2,-0.2 5,-0.4 0.925 108.7 57.1 -69.4 -43.3 33.8 25.6 51.9 320 320 A K H X S+ 0 0 41 -4,-2.0 4,-1.5 -5,-0.3 -1,-0.2 0.854 110.5 46.5 -55.2 -33.8 34.7 28.4 49.4 321 321 A N H X S+ 0 0 63 -4,-2.2 4,-1.6 2,-0.2 -1,-0.3 0.862 112.2 50.5 -75.8 -35.9 37.8 26.3 48.6 322 322 A K H X S+ 0 0 0 -4,-1.7 4,-2.2 -5,-0.3 -2,-0.2 0.928 114.2 41.9 -68.1 -46.5 35.7 23.1 48.3 323 323 A F H X S+ 0 0 0 -4,-3.2 4,-2.7 2,-0.2 6,-0.2 0.873 109.6 59.6 -68.5 -36.0 33.1 24.5 46.0 324 324 A K H <>S+ 0 0 50 -4,-1.5 5,-3.0 -5,-0.4 -1,-0.2 0.910 114.6 36.4 -58.3 -40.7 35.8 26.3 44.0 325 325 A D H <5S+ 0 0 25 -4,-1.6 3,-0.3 3,-0.2 -1,-0.2 0.788 112.7 58.5 -82.7 -29.2 37.3 22.9 43.3 326 326 A K H <5S+ 0 0 6 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.962 116.9 33.4 -62.0 -52.5 34.0 21.1 43.0 327 327 A Y T <5S- 0 0 1 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.331 108.7-122.2 -86.2 5.6 32.8 23.3 40.1 328 328 A K T 5 + 0 0 42 -3,-0.3 12,-0.5 -5,-0.2 2,-0.2 0.957 49.8 171.9 51.5 51.9 36.3 23.8 38.7 329 329 A F < - 0 0 6 -5,-3.0 2,-0.5 -6,-0.2 10,-0.2 -0.661 32.8-119.8 -90.7 151.6 36.1 27.5 39.1 330 330 A V B -U 338 0K 43 8,-2.9 8,-2.6 -2,-0.2 2,-0.1 -0.814 24.9-160.7 -95.6 128.0 39.2 29.7 38.5 331 331 A E - 0 0 86 -2,-0.5 2,-0.3 6,-0.2 6,-0.2 -0.322 9.7-147.6 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