==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-JUL-05 2A97 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE F; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR R.AGARWAL,T.BINZ,S.SWAMINATHAN . 784 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33262.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 524 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 . 61 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.8 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 0 0 3 1 0 0 5 1 0 0 0 2 0 2 0 0 0 1 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 2 2 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 . 8 7 5 4 2 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 ANTIPARALLEL BRIDGES PER LADDER . 6 2 0 0 0 0 2 0 0 0 0 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 2 A P 0 0 106 0, 0.0 104,-0.1 0, 0.0 97,-0.0 0.000 360.0 360.0 360.0-116.5 85.9 29.4 11.5 2 3 A V - 0 0 5 102,-0.2 2,-0.5 1,-0.1 106,-0.1 -0.325 360.0-131.2 -63.9 150.9 88.6 26.7 11.9 3 4 A A - 0 0 66 0, 0.0 2,-0.6 0, 0.0 37,-0.3 -0.921 10.4-148.7-110.6 131.9 87.2 23.2 11.9 4 5 A I - 0 0 26 -2,-0.5 35,-0.2 35,-0.1 34,-0.1 -0.882 17.7-139.6-101.8 124.1 88.2 20.6 14.5 5 6 A N - 0 0 52 33,-2.3 2,-0.4 -2,-0.6 31,-0.0 -0.269 7.2-133.6 -77.9 165.3 88.2 17.0 13.4 6 7 A S + 0 0 34 -2,-0.0 2,-0.3 2,-0.0 764,-0.1 -0.953 30.8 163.9-120.6 140.4 87.0 14.0 15.3 7 8 A F - 0 0 7 -2,-0.4 2,-0.4 762,-0.2 762,-0.1 -0.972 32.6-140.5-150.7 165.3 88.9 10.7 15.7 8 9 A N > - 0 0 6 -2,-0.3 3,-1.8 760,-0.1 762,-0.1 -0.931 34.5-120.3-121.0 146.5 89.2 7.5 17.6 9 10 A Y T 3 S+ 0 0 23 -2,-0.4 -1,-0.1 1,-0.3 72,-0.0 0.847 114.2 56.7 -58.0 -30.5 92.8 6.3 18.3 10 11 A N T 3 S+ 0 0 98 70,-0.0 -1,-0.3 2,-0.0 70,-0.0 0.527 75.5 120.4 -79.4 -7.4 91.9 3.2 16.3 11 12 A D S < S- 0 0 4 -3,-1.8 3,-0.1 1,-0.1 758,-0.0 -0.383 70.7-109.2 -60.8 133.8 91.0 5.0 13.1 12 13 A P - 0 0 67 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.241 35.5 -91.2 -64.2 148.5 93.2 3.8 10.2 13 14 A V - 0 0 15 1,-0.1 6,-0.2 2,-0.1 23,-0.1 -0.405 41.8-175.7 -58.1 132.0 95.9 6.1 8.7 14 15 A N - 0 0 71 4,-1.2 -1,-0.1 -3,-0.1 5,-0.1 0.273 39.1-119.5-118.0 8.8 94.1 7.8 5.8 15 16 A D S S+ 0 0 66 3,-1.3 4,-0.1 124,-0.2 -2,-0.1 0.673 100.9 61.8 61.8 17.9 97.1 9.7 4.4 16 17 A D S S- 0 0 104 2,-0.5 -1,-0.1 21,-0.0 3,-0.1 0.534 119.6 -0.4-132.9 -69.8 95.2 12.9 5.1 17 18 A T S S+ 0 0 21 1,-0.2 20,-2.9 19,-0.0 2,-0.4 0.388 129.2 52.4-109.7 -0.3 94.3 13.8 8.7 18 19 A I E +A 36 0A 4 18,-0.2 -3,-1.3 25,-0.0 -4,-1.2 -0.982 69.9 153.4-137.8 124.9 95.9 10.7 10.2 19 20 A L E -A 35 0A 2 16,-2.3 16,-3.6 -2,-0.4 2,-0.5 -0.893 49.1-100.4-144.0 171.1 99.4 9.6 9.5 20 21 A Y E +AB 34 139A 84 119,-1.2 119,-1.4 -2,-0.3 2,-0.3 -0.852 52.1 177.8 -92.7 129.2 102.4 7.7 10.8 21 22 A M E -AB 33 138A 2 12,-3.1 12,-2.8 -2,-0.5 2,-0.3 -0.983 26.0-129.5-139.1 149.5 104.8 10.4 12.2 22 23 A Q - 0 0 8 115,-2.1 115,-0.2 -2,-0.3 10,-0.2 -0.683 29.3-112.5 -95.4 150.4 108.2 10.5 13.9 23 24 A I > - 0 0 1 8,-0.4 3,-2.2 -2,-0.3 8,-0.1 -0.695 42.3-105.6 -82.6 126.7 108.8 12.5 17.1 24 25 A P T 3 S+ 0 0 4 0, 0.0 -1,-0.1 0, 0.0 112,-0.1 -0.153 106.0 19.5 -51.5 148.4 111.2 15.4 16.5 25 26 A Y T 3 S+ 0 0 45 1,-0.1 3,-0.2 26,-0.1 27,-0.1 0.180 116.8 75.0 73.8 -16.2 114.7 14.9 17.7 26 27 A E X > + 0 0 32 -3,-2.2 3,-1.2 1,-0.1 5,-0.5 0.124 55.9 113.0-110.8 21.1 113.9 11.2 17.8 27 28 A E G > 5 + 0 0 31 1,-0.2 3,-2.3 2,-0.2 -1,-0.1 0.847 65.9 66.4 -60.3 -38.5 114.1 10.5 14.0 28 29 A K G 3 5S+ 0 0 180 1,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.663 87.8 68.8 -60.8 -17.1 117.2 8.3 14.2 29 30 A S G < 5S- 0 0 66 -3,-1.2 -1,-0.3 2,-0.1 -2,-0.2 0.634 96.2-139.9 -76.5 -12.4 115.2 5.7 16.1 30 31 A K T < 5 + 0 0 158 -3,-2.3 2,-0.4 1,-0.2 -2,-0.1 0.651 54.1 143.7 61.7 14.4 113.2 5.0 12.9 31 32 A K < - 0 0 115 -5,-0.5 -8,-0.4 -8,-0.1 2,-0.3 -0.706 31.8-166.0 -90.3 134.3 110.1 4.8 15.2 32 33 A Y - 0 0 47 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.852 2.9-164.7-118.1 155.2 106.8 6.1 13.9 33 34 A Y E -A 21 0A 25 -12,-2.8 -12,-3.1 -2,-0.3 2,-0.4 -0.960 34.0 -94.4-137.7 154.5 103.6 6.9 15.8 34 35 A K E -A 20 0A 35 -2,-0.3 2,-0.4 -14,-0.2 -14,-0.2 -0.554 44.9-167.0 -71.1 124.0 100.0 7.5 14.8 35 36 A A E -A 19 0A 0 -16,-3.6 -16,-2.3 -2,-0.4 2,-0.4 -0.941 5.3-155.6-116.6 139.1 99.5 11.3 14.5 36 37 A F E -AC 18 44A 0 8,-2.7 8,-2.6 -2,-0.4 2,-1.0 -0.923 15.5-132.4-116.4 137.1 96.1 13.1 14.2 37 38 A E E - C 0 43A 29 -20,-2.9 -32,-0.3 -2,-0.4 6,-0.3 -0.769 19.6-175.1 -91.8 104.8 95.4 16.5 12.7 38 39 A I E S- 0 0 0 4,-1.3 -33,-2.3 -2,-1.0 2,-0.3 0.896 73.8 -22.0 -61.8 -44.8 93.3 18.3 15.2 39 40 A M E > S- C 0 42A 0 3,-1.3 3,-2.4 -35,-0.2 -1,-0.3 -0.917 105.4 -47.3-157.5 166.8 92.9 21.3 12.8 40 41 A R T 3 S+ 0 0 88 -37,-0.3 3,-0.1 -2,-0.3 110,-0.1 -0.175 126.2 0.3 -52.9 128.3 95.0 22.5 9.9 41 42 A N T 3 S+ 0 0 34 108,-0.1 111,-2.2 1,-0.1 110,-2.1 0.516 111.0 101.7 71.0 10.0 98.7 22.6 10.7 42 43 A V E < +Cd 39 152A 0 -3,-2.4 -4,-1.3 109,-0.2 -3,-1.3 -0.966 48.8 175.2-125.8 113.7 98.1 21.3 14.3 43 44 A W E -Cd 37 153A 5 109,-2.4 111,-3.0 -2,-0.5 2,-0.4 -0.828 15.5-152.8-118.8 157.1 98.8 17.7 14.9 44 45 A I E -Cd 36 154A 0 -8,-2.6 -8,-2.7 -2,-0.3 111,-0.2 -0.984 6.9-165.8-131.3 139.5 98.8 15.5 18.0 45 46 A I E - d 0 155A 0 109,-2.8 2,-2.7 -2,-0.4 111,-0.7 -0.956 19.8-145.2-121.9 105.3 100.7 12.3 18.9 46 47 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 41,-0.1 -0.327 62.4 106.9 -71.5 62.8 99.0 10.7 21.9 47 48 A E E S- 0 0 29 -2,-2.7 109,-2.7 -14,-0.0 -2,-0.1 -0.907 80.8 -85.7-134.7 161.1 102.3 9.4 23.4 48 49 A R E - d 0 156A 16 29,-0.4 2,-1.2 -2,-0.3 110,-0.2 -0.420 48.8-109.7 -66.2 141.2 104.4 10.5 26.4 49 50 A N + 0 0 19 108,-1.8 -1,-0.1 107,-0.8 106,-0.0 -0.633 45.7 169.4 -78.1 100.7 106.8 13.3 25.5 50 51 A T > + 0 0 41 -2,-1.2 3,-1.6 108,-0.1 -1,-0.2 0.318 22.5 138.7 -94.9 6.4 110.2 11.4 25.6 51 52 A I T 3 S+ 0 0 41 1,-0.3 3,-0.1 -3,-0.0 -26,-0.1 -0.325 79.5 0.6 -57.6 126.2 112.3 14.2 24.0 52 53 A G T 3 S+ 0 0 82 1,-0.2 2,-0.3 -2,-0.1 -1,-0.3 0.795 113.0 110.4 66.0 32.2 115.6 14.6 25.7 53 54 A T < - 0 0 44 -3,-1.6 -1,-0.2 106,-0.0 -3,-0.1 -0.849 56.3-144.6-133.6 168.9 114.9 11.7 28.2 54 55 A N > - 0 0 76 -2,-0.3 3,-2.5 -3,-0.1 4,-0.5 -0.933 42.7-101.1-128.1 149.8 115.9 8.2 29.1 55 56 A P G > S+ 0 0 117 0, 0.0 3,-1.3 0, 0.0 4,-0.3 0.787 119.6 62.0 -39.5 -38.8 113.4 5.6 30.5 56 57 A S G > S+ 0 0 73 1,-0.3 3,-1.7 2,-0.2 -3,-0.0 0.776 87.2 70.7 -64.2 -28.6 114.6 6.2 34.0 57 58 A D G < S+ 0 0 66 -3,-2.5 -1,-0.3 1,-0.3 -4,-0.0 0.759 91.7 61.4 -61.2 -22.0 113.5 9.9 34.0 58 59 A F G < S+ 0 0 13 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.643 86.9 86.3 -80.4 -14.3 109.9 8.7 34.1 59 60 A D S < S- 0 0 77 -3,-1.7 14,-0.1 -4,-0.3 0, 0.0 -0.616 97.2 -94.0 -84.0 146.1 110.4 7.0 37.4 60 61 A P - 0 0 60 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.369 43.6-113.4 -62.9 132.6 109.8 9.2 40.5 61 62 A P > - 0 0 51 0, 0.0 3,-1.1 0, 0.0 5,-0.2 -0.275 20.9-120.1 -63.9 153.3 113.1 10.7 41.8 62 63 A A T 3 S+ 0 0 112 1,-0.2 4,-0.1 3,-0.1 0, 0.0 0.816 109.2 51.6 -65.2 -35.3 114.3 9.5 45.3 63 64 A S T 3 S+ 0 0 126 2,-0.1 2,-0.4 0, 0.0 -1,-0.2 0.279 96.6 90.0 -87.7 12.0 114.2 12.9 47.0 64 65 A L S < S- 0 0 40 -3,-1.1 2,-1.4 4,-0.0 7,-0.0 -0.894 72.1-138.7-115.0 139.0 110.6 13.6 45.9 65 66 A K > - 0 0 168 -2,-0.4 3,-1.6 6,-0.0 4,-0.3 -0.707 43.6-123.8 -91.4 82.8 107.4 12.8 47.6 66 67 A N T 3 S+ 0 0 66 -2,-1.4 5,-0.2 1,-0.3 7,-0.0 0.163 89.7 20.4 -31.1 131.6 105.6 11.7 44.5 67 68 A G T 3 S+ 0 0 37 3,-2.0 -1,-0.3 1,-0.0 4,-0.2 0.429 109.4 83.5 85.3 -1.4 102.4 13.5 43.8 68 69 A S S < S- 0 0 54 -3,-1.6 285,-0.2 2,-0.6 -2,-0.1 0.867 109.7 -0.1 -94.2 -79.8 103.3 16.5 46.0 69 70 A S S S- 0 0 91 -4,-0.3 2,-0.3 1,-0.2 -3,-0.1 0.788 143.0 -4.1 -81.4 -31.3 105.5 19.0 44.2 70 71 A A S S- 0 0 9 -5,-0.2 -3,-2.0 92,-0.0 -2,-0.6 -0.914 71.7-128.5-151.8 170.1 105.5 16.9 40.9 71 72 A Y - 0 0 47 -2,-0.3 90,-2.7 -5,-0.2 2,-0.4 -0.974 15.9-171.0-139.0 126.1 104.1 13.6 39.9 72 73 A Y B +H 160 0B 50 -2,-0.4 88,-0.1 88,-0.2 -13,-0.1 -0.935 16.1 155.8-118.0 134.8 105.8 10.6 38.1 73 74 A D > - 0 0 45 86,-0.5 3,-1.7 -2,-0.4 -14,-0.1 -0.680 20.8-166.6-156.5 92.6 104.2 7.5 36.7 74 75 A P T 3 S+ 0 0 48 0, 0.0 -15,-0.1 0, 0.0 -16,-0.1 0.633 88.5 60.5 -58.0 -12.6 106.0 5.7 33.9 75 76 A N T > S+ 0 0 112 -17,-0.1 3,-0.9 3,-0.0 4,-0.2 0.676 75.5 114.2 -89.7 -19.5 102.9 3.7 33.1 76 77 A Y T < S+ 0 0 23 -3,-1.7 -28,-0.1 1,-0.2 -3,-0.1 -0.268 84.5 5.9 -57.5 132.4 100.6 6.7 32.2 77 78 A L T 3 S+ 0 0 1 -30,-0.1 -29,-0.4 1,-0.1 -1,-0.2 0.868 90.9 117.8 64.7 41.1 99.5 6.8 28.6 78 79 A T < + 0 0 78 -3,-0.9 2,-0.3 -31,-0.1 -2,-0.1 0.590 57.4 71.6-111.0 -13.2 100.9 3.4 27.5 79 80 A T S > S- 0 0 68 -4,-0.2 4,-2.3 1,-0.1 3,-0.2 -0.727 82.6-121.5-104.6 153.2 97.7 1.6 26.5 80 81 A D H > S+ 0 0 93 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.873 113.8 56.3 -56.6 -40.5 95.5 2.2 23.5 81 82 A A H > S+ 0 0 70 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.905 109.2 45.9 -60.0 -42.0 92.5 2.9 25.8 82 83 A E H > S+ 0 0 62 -3,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.902 112.9 50.0 -67.3 -42.0 94.5 5.7 27.6 83 84 A K H X S+ 0 0 22 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.876 108.7 52.3 -64.7 -39.6 95.7 7.1 24.3 84 85 A D H X S+ 0 0 4 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.936 112.3 45.3 -62.9 -45.9 92.1 7.2 22.9 85 86 A R H X S+ 0 0 70 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.902 114.0 49.1 -64.9 -39.9 90.9 9.1 25.9 86 87 A Y H X S+ 0 0 8 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.927 111.5 49.5 -64.4 -45.3 93.8 11.5 25.8 87 88 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.936 114.8 44.2 -57.6 -49.0 93.3 12.1 22.1 88 89 A K H X S+ 0 0 13 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.794 110.6 54.7 -69.8 -28.5 89.6 12.8 22.6 89 90 A T H X S+ 0 0 11 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.950 109.2 46.9 -69.6 -46.8 90.1 14.9 25.7 90 91 A T H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.922 112.4 50.9 -59.7 -44.5 92.5 17.2 23.8 91 92 A I H X S+ 0 0 9 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.906 108.6 51.5 -60.1 -41.9 90.0 17.4 20.9 92 93 A K H X S+ 0 0 7 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.894 109.3 50.8 -63.4 -37.9 87.2 18.3 23.3 93 94 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.855 109.2 49.5 -69.7 -33.6 89.4 21.1 24.8 94 95 A F H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.867 110.1 52.4 -70.8 -34.6 90.1 22.5 21.3 95 96 A K H < S+ 0 0 56 -4,-2.2 4,-0.4 2,-0.2 -2,-0.2 0.925 108.9 49.6 -64.5 -42.8 86.4 22.4 20.6 96 97 A R H >< S+ 0 0 3 -4,-2.4 3,-1.4 1,-0.2 4,-0.2 0.935 111.5 48.0 -60.8 -47.7 85.8 24.3 23.9 97 98 A I H >< S+ 0 0 3 -4,-2.4 3,-1.0 1,-0.3 -1,-0.2 0.894 112.7 49.9 -59.2 -38.3 88.4 26.9 22.8 98 99 A N T 3< S+ 0 0 24 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.467 94.3 76.1 -79.5 -1.8 86.7 27.0 19.4 99 100 A S T < S+ 0 0 51 -3,-1.4 -1,-0.2 -4,-0.4 -2,-0.2 0.507 91.4 57.4 -88.2 -4.6 83.3 27.5 20.9 100 101 A N S <> S- 0 0 34 -3,-1.0 4,-2.8 -4,-0.2 3,-0.4 -0.985 82.5-127.4-129.4 137.5 83.9 31.2 21.8 101 102 A P H > S+ 0 0 87 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.849 110.1 54.9 -48.8 -42.9 84.8 34.0 19.4 102 103 A A H > S+ 0 0 16 1,-0.2 4,-1.2 2,-0.2 233,-0.1 0.938 114.4 41.2 -58.8 -44.8 87.8 35.1 21.5 103 104 A G H > S+ 0 0 0 -3,-0.4 4,-2.2 1,-0.2 5,-0.2 0.859 108.6 59.9 -71.3 -36.4 89.1 31.5 21.3 104 105 A K H X S+ 0 0 41 -4,-2.8 4,-2.2 1,-0.2 -102,-0.2 0.925 103.4 51.7 -57.7 -45.3 88.2 31.1 17.6 105 106 A V H X S+ 0 0 65 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.893 108.6 51.9 -58.9 -41.3 90.5 34.0 16.7 106 107 A L H X S+ 0 0 0 -4,-1.2 4,-2.4 1,-0.2 -1,-0.2 0.930 110.4 46.3 -61.6 -48.1 93.4 32.4 18.6 107 108 A L H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.862 111.6 52.2 -65.0 -35.6 93.1 29.1 16.9 108 109 A Q H X S+ 0 0 64 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.948 109.2 50.2 -64.6 -46.5 92.8 30.7 13.5 109 110 A E H X S+ 0 0 38 -4,-2.4 4,-0.5 1,-0.2 -2,-0.2 0.923 111.9 47.3 -56.5 -46.2 95.9 32.7 14.2 110 111 A I H >< S+ 0 0 0 -4,-2.4 3,-1.2 1,-0.2 -1,-0.2 0.918 108.8 55.6 -62.1 -41.9 97.8 29.5 15.2 111 112 A S H 3< S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.871 114.5 39.0 -58.2 -38.9 96.5 27.8 12.1 112 113 A Y H 3< S+ 0 0 103 -4,-2.1 2,-1.4 -5,-0.1 -1,-0.3 0.360 88.1 101.9 -95.0 5.4 97.9 30.5 9.9 113 114 A A << + 0 0 0 -3,-1.2 -1,-0.1 -4,-0.5 -4,-0.0 -0.601 52.8 178.2 -93.1 78.4 101.2 31.0 11.8 114 115 A K - 0 0 37 -2,-1.4 37,-0.1 1,-0.1 3,-0.1 -0.647 29.7-119.1 -86.1 129.2 103.7 29.1 9.6 115 116 A P - 0 0 5 0, 0.0 72,-0.2 0, 0.0 73,-0.1 -0.284 40.3 -96.6 -60.5 149.6 107.4 29.0 10.5 116 117 A Y - 0 0 0 70,-3.2 2,-2.1 110,-0.2 70,-0.0 -0.389 37.1-112.1 -64.2 147.3 109.6 30.5 7.8 117 118 A L S S+ 0 0 2 -3,-0.1 11,-2.7 178,-0.1 2,-0.3 -0.443 92.0 9.8 -83.7 67.4 111.1 27.8 5.5 118 119 A G - 0 0 1 -2,-2.1 2,-0.3 9,-0.2 -2,-0.1 -0.863 64.6-149.3 149.8 178.3 114.6 28.2 6.8 119 120 A N > - 0 0 1 -2,-0.3 3,-1.7 4,-0.0 69,-0.0 -0.872 53.1 -65.0-160.5-173.2 116.6 30.0 9.5 120 121 A D T 3 S+ 0 0 69 1,-0.3 4,-0.1 -2,-0.3 0, 0.0 0.681 129.6 55.5 -63.5 -13.3 120.1 31.4 9.8 121 122 A H T 3 S+ 0 0 109 2,-0.1 -1,-0.3 3,-0.0 58,-0.0 0.100 97.4 73.4-106.7 23.5 121.6 28.0 9.4 122 123 A T S < S- 0 0 13 -3,-1.7 -4,-0.0 4,-0.1 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53.2 -71.2-178.1 156.0 112.6 25.4 -3.3 287 308 A P > - 0 0 38 0, 0.0 3,-2.3 0, 0.0 5,-0.1 -0.216 56.3-103.1 -56.2 150.5 111.7 21.7 -3.5 288 309 A P T 3 S+ 0 0 126 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.797 118.5 55.4 -45.3 -39.7 109.3 20.9 -6.4 289 310 A E T 3 S+ 0 0 144 1,-0.1 2,-0.7 2,-0.1 0, 0.0 0.552 94.1 77.1 -76.3 -6.3 106.2 20.6 -4.1 290 311 A Y S < S- 0 0 21 -3,-2.3 2,-0.4 -163,-0.1 -1,-0.1 -0.849 77.6-142.2-109.8 100.8 106.6 24.1 -2.6 291 312 A D > - 0 0 83 -2,-0.7 4,-2.3 1,-0.2 5,-0.2 -0.427 8.1-150.5 -62.1 116.6 105.5 26.8 -5.0 292 313 A I H > S+ 0 0 44 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.914 93.6 45.5 -55.1 -51.1 108.0 29.6 -4.5 293 314 A N H > S+ 0 0 111 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.898 110.5 54.5 -61.8 -42.1 105.6 32.5 -5.4 294 315 A E H > S+ 0 0 113 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.914 113.8 41.1 -59.5 -43.9 102.9 31.0 -3.2 295 316 A Y H X S+ 0 0 32 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.857 110.8 55.4 -75.4 -33.3 105.1 30.9 -0.2 296 317 A K H X S+ 0 0 27 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.948 109.3 49.5 -61.9 -43.5 106.7 34.3 -0.8 297 318 A D H X S+ 0 0 95 -4,-2.6 4,-1.7 2,-0.2 -1,-0.2 0.885 111.4 49.9 -60.4 -39.0 103.2 35.7 -0.9 298 319 A Y H X S+ 0 0 38 -4,-1.5 4,-2.8 1,-0.2 -2,-0.2 0.960 113.0 43.2 -65.7 -51.6 102.4 33.9 2.4 299 320 A F H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.778 107.4 62.0 -66.8 -23.8 105.5 35.1 4.2 300 321 A Q H <>S+ 0 0 47 -4,-2.0 5,-2.9 -5,-0.3 -1,-0.2 0.939 110.7 40.3 -63.7 -45.1 104.9 38.6 2.8 301 322 A W H ><5S+ 0 0 122 -4,-1.7 3,-1.4 3,-0.2 -2,-0.2 0.920 111.8 56.2 -68.0 -46.5 101.6 38.5 4.7 302 323 A K H 3<5S+ 0 0 1 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.934 115.6 35.3 -53.4 -51.5 103.0 36.9 7.8 303 324 A Y T 3<5S- 0 0 0 -4,-2.2 -1,-0.3 -5,-0.1 13,-0.2 0.200 110.6-115.3 -92.0 17.5 105.7 39.5 8.4 304 325 A G T < 5 + 0 0 4 -3,-1.4 12,-2.1 1,-0.2 16,-0.4 0.923 57.3 164.6 50.8 55.3 103.7 42.5 7.2 305 326 A L E < -O 315 0H 1 -5,-2.9 2,-0.3 10,-0.2 10,-0.2 -0.722 35.3-137.1-106.2 153.3 105.9 43.2 4.2 306 327 A D E -O 314 0H 55 8,-3.3 8,-2.0 -2,-0.3 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4,-3.0 -2,-0.3 3,-0.2 -0.846 5.2-150.9 -94.8 110.3 105.7 48.1 6.3 317 338 A E H > S+ 0 0 134 -2,-0.8 4,-3.1 1,-0.2 5,-0.2 0.852 95.2 52.1 -47.3 -45.5 105.6 49.8 9.7 318 339 A N H > S+ 0 0 116 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.944 112.8 44.6 -58.8 -48.8 101.8 50.0 9.7 319 340 A K H > S+ 0 0 87 -3,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.929 113.7 51.7 -59.7 -47.8 101.5 46.3 8.9 320 341 A F H X S+ 0 0 0 -4,-3.0 4,-3.0 -16,-0.4 5,-0.2 0.938 107.1 51.0 -55.8 -53.0 104.2 45.5 11.5 321 342 A N H X S+ 0 0 48 -4,-3.1 4,-2.1 1,-0.2 -1,-0.2 0.879 108.8 53.0 -54.7 -38.9 102.5 47.5 14.3 322 343 A E H X S+ 0 0 116 -4,-1.8 4,-1.9 -5,-0.2 -1,-0.2 0.905 111.3 45.8 -63.5 -41.3 99.2 45.6 13.6 323 344 A I H X S+ 0 0 13 -4,-2.0 4,-2.4 -3,-0.2 -2,-0.2 0.934 109.4 54.2 -66.1 -48.0 101.0 42.3 13.9 324 345 A Y H X S+ 0 0 37 -4,-3.0 4,-1.2 1,-0.2 -1,-0.2 0.883 109.6 49.8 -53.5 -41.4 102.8 43.4 17.1 325 346 A K H < S+ 0 0 140 -4,-2.1 4,-0.3 -5,-0.2 3,-0.3 0.924 109.3 48.9 -66.9 -44.4 99.4 44.2 18.6 326 347 A K H >< S+ 0 0 42 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1,-0.2 -1,-0.2 2,-0.1 -3,-0.0 0.749 132.7 21.8 -79.2 -23.8 77.1 15.4 16.5 764 390 B E T >4 S- 0 0 49 1,-0.2 3,-1.5 2,-0.0 -2,-0.2 0.545 80.0-160.6-121.1 -8.3 78.1 11.8 15.7 765 391 B G B 3< S-F 761 0R 0 -4,-2.6 -4,-1.6 1,-0.3 -1,-0.2 -0.425 75.4 -20.4 62.0-134.8 76.4 9.7 18.3 766 392 B F T 3 S+ 0 0 2 -6,-0.2 2,-1.6 1,-0.2 -1,-0.3 0.732 125.9 81.5 -76.5 -24.2 78.2 6.3 18.4 767 393 B N < + 0 0 6 -3,-1.5 5,-0.2 -6,-0.1 -1,-0.2 -0.379 63.5 169.4 -86.3 62.2 79.7 6.7 15.0 768 394 B I > - 0 0 7 -2,-1.6 3,-2.4 -9,-0.2 4,-0.1 -0.469 55.5 -36.2 -73.9 137.5 82.7 9.0 15.9 769 395 B G G > S- 0 0 16 1,-0.3 3,-1.6 -2,-0.2 4,-0.2 -0.192 135.1 -0.3 51.9-129.5 85.4 9.6 13.3 770 396 B N G > S+ 0 0 46 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.602 116.0 84.7 -67.7 -10.8 86.0 6.6 11.1 771 397 B L G < >S+ 0 0 14 -3,-2.4 6,-2.1 1,-0.3 5,-0.6 0.643 75.1 74.6 -65.7 -12.1 83.4 4.6 13.1 772 398 B A G X 5S+ 0 0 39 -3,-1.6 3,-2.7 -5,-0.2 -1,-0.3 0.859 70.2 98.0 -68.8 -35.6 80.9 6.2 10.7 773 399 B V G X 5S- 0 0 75 -3,-1.3 3,-1.5 1,-0.3 4,-0.1 -0.370 111.5 -10.9 -57.5 120.4 82.0 3.9 7.8 774 400 B N G 3 5S- 0 0 140 1,-0.3 -1,-0.3 -2,-0.2 -2,-0.1 0.682 114.1 -85.1 60.6 17.9 79.4 1.1 7.8 775 401 B N G X>5S+ 0 0 34 -3,-2.7 3,-1.9 1,-0.1 4,-0.6 0.867 74.7 162.0 52.1 40.0 78.1 2.5 11.1 776 402 B R G X4< + 0 0 61 -3,-1.5 3,-1.1 -5,-0.6 -4,-0.2 0.807 64.6 72.6 -58.9 -29.2 80.8 0.4 12.9 777 403 B G G 34 S+ 0 0 0 -6,-2.1 -1,-0.3 1,-0.3 -5,-0.1 0.791 101.9 42.7 -56.8 -27.5 80.2 2.7 15.9 778 404 B Q G <4 S+ 0 0 0 -3,-1.9 -175,-1.2 -7,-0.3 2,-0.4 0.574 87.0 110.2 -95.1 -10.2 76.9 0.9 16.3 779 405 B S B << -C 602 0O 0 -3,-1.1 -177,-0.2 -4,-0.6 7,-0.2 -0.522 59.0-152.2 -69.9 123.3 78.3 -2.6 15.7 780 406 B I S S+ 0 0 11 -179,-1.9 7,-0.2 -2,-0.4 -1,-0.2 0.850 94.3 40.0 -65.0 -36.3 78.2 -4.6 19.0 781 407 B K S S+ 0 0 150 -180,-0.5 -1,-0.2 5,-0.1 2,-0.2 0.864 116.0 52.9 -80.7 -40.5 81.1 -6.9 18.0 782 408 B L S S+ 0 0 78 1,-0.2 4,-0.2 -6,-0.1 0, 0.0 -0.527 105.1 39.2 -86.0 164.0 83.2 -4.2 16.3 783 409 B N S > S- 0 0 16 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