==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-MAR-08 3CHE . COMPND 2 MOLECULE: CHITINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS; . AUTHOR O.A.ANDERSEN,D.M.F.VAN AALTEN . 795 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29641.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 555 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 94 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 1 0.1 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 . 59 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 87 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 190 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.3 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 3 5 2 0 1 1 2 0 2 0 2 0 0 0 2 0 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 6 6 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 PARALLEL BRIDGES PER LADDER . 4 2 4 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 2 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 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 39 A A 0 0 131 0, 0.0 2,-0.3 0, 0.0 374,-0.2 0.000 360.0 360.0 360.0 108.7 76.7 54.1 17.3 2 40 A S B -A 374 0A 68 372,-1.9 372,-3.0 370,-0.1 0, 0.0 -0.981 360.0 -99.6-163.5 154.0 77.4 57.6 18.6 3 41 A S + 0 0 112 -2,-0.3 2,-0.3 370,-0.2 371,-0.0 -0.173 56.8 111.1 -72.5 169.1 78.3 61.1 17.5 4 42 A G - 0 0 32 248,-0.1 368,-0.2 369,-0.1 369,-0.1 -0.953 64.5 -29.4 154.5-168.4 81.8 62.7 17.6 5 43 A Y B -b 372 0B 42 366,-2.0 368,-3.0 -2,-0.3 2,-0.3 -0.371 49.2-137.7 -77.3 153.3 84.5 63.9 15.4 6 44 A R E -c 342 0C 21 335,-1.9 337,-2.3 366,-0.2 2,-0.5 -0.823 5.1-156.7-107.1 151.9 85.3 62.4 11.9 7 45 A S E +c 343 0C 2 -2,-0.3 25,-3.2 335,-0.2 26,-2.1 -0.936 25.6 179.0-131.5 102.6 88.9 61.8 10.7 8 46 A V E +cd 344 33C 0 335,-2.7 337,-1.6 -2,-0.5 2,-0.4 -0.841 10.9 178.8-114.2 139.7 88.7 61.8 6.9 9 47 A V E -cd 345 34C 0 24,-2.0 26,-2.9 -2,-0.3 2,-0.5 -0.999 24.3-131.6-144.4 141.5 91.4 61.3 4.3 10 48 A Y E - d 0 35C 0 335,-2.1 338,-2.9 -2,-0.4 2,-0.6 -0.777 16.1-164.1 -87.5 131.4 91.5 61.3 0.5 11 49 A F E - d 0 36C 0 24,-2.8 26,-2.7 -2,-0.5 2,-0.5 -0.979 12.1-151.2-112.2 118.2 93.4 58.4 -1.0 12 50 A V E > - d 0 37C 0 -2,-0.6 3,-2.1 24,-0.2 4,-0.2 -0.787 11.4-137.3 -93.1 132.5 94.2 59.2 -4.7 13 51 A N G > S+ 0 0 8 24,-3.1 3,-0.9 -2,-0.5 25,-0.1 0.727 100.2 62.2 -67.4 -15.9 94.4 56.1 -6.8 14 52 A W G > S+ 0 0 96 23,-0.3 3,-1.4 1,-0.2 5,-0.4 0.440 79.8 89.4 -83.3 2.4 97.5 57.3 -8.8 15 53 A A G < S+ 0 0 0 -3,-2.1 6,-3.0 1,-0.3 -1,-0.2 0.728 72.8 70.6 -69.4 -19.8 99.4 57.3 -5.4 16 54 A I G < S+ 0 0 9 -3,-0.9 -1,-0.3 4,-0.2 -2,-0.1 0.591 97.3 55.2 -73.0 -8.6 100.3 53.6 -6.1 17 55 A Y S X S- 0 0 97 -3,-1.4 3,-1.9 4,-0.1 -2,-0.1 0.661 123.9 -4.8 -91.0-110.2 102.7 54.7 -8.9 18 56 A G T 3 S+ 0 0 54 1,-0.3 -3,-0.1 -4,-0.3 -2,-0.1 0.866 135.0 53.5 -52.6 -43.2 105.5 57.3 -8.3 19 57 A R T 3 S- 0 0 41 -5,-0.4 -1,-0.3 2,-0.1 -3,-0.1 0.607 95.6-146.6 -68.1 -13.6 104.4 58.0 -4.7 20 58 A N < + 0 0 123 -3,-1.9 2,-0.5 1,-0.2 -4,-0.2 0.852 47.2 145.5 47.4 43.3 104.6 54.2 -4.1 21 59 A H - 0 0 18 -6,-3.0 -1,-0.2 -7,-0.1 -2,-0.1 -0.953 24.7-179.0-117.5 124.6 101.7 54.6 -1.6 22 60 A N > - 0 0 15 -2,-0.5 3,-2.7 -3,-0.1 4,-0.4 -0.780 42.6-102.1-122.1 163.3 99.0 51.9 -1.2 23 61 A P G > S+ 0 0 0 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 0.853 117.3 65.2 -51.3 -37.9 95.8 51.3 0.8 24 62 A Q G 3 S+ 0 0 79 1,-0.3 4,-0.1 3,-0.1 -3,-0.0 0.684 95.2 61.0 -58.9 -19.0 97.7 49.0 3.2 25 63 A D G < S+ 0 0 93 -3,-2.7 -1,-0.3 2,-0.1 -4,-0.0 0.593 79.1 112.9 -83.6 -11.6 99.8 52.1 4.2 26 64 A L S < S- 0 0 9 -3,-2.2 2,-2.1 -4,-0.4 3,-0.2 -0.330 76.1-124.3 -63.8 141.0 96.7 54.0 5.4 27 65 A P > + 0 0 31 0, 0.0 3,-2.4 0, 0.0 4,-0.2 -0.429 43.0 170.1 -83.3 66.9 96.5 54.7 9.3 28 66 A V G > + 0 0 16 -2,-2.1 3,-1.0 1,-0.3 -2,-0.0 0.710 66.7 60.5 -57.6 -25.1 93.1 53.0 9.5 29 67 A E G 3 S+ 0 0 104 1,-0.2 -1,-0.3 -3,-0.2 -3,-0.0 0.716 108.2 46.6 -77.2 -12.0 92.9 52.8 13.2 30 68 A R G < S+ 0 0 89 -3,-2.4 2,-0.3 338,-0.0 -1,-0.2 0.233 104.3 77.5-108.3 12.7 93.1 56.7 13.2 31 69 A L < - 0 0 0 -3,-1.0 -23,-0.2 -4,-0.2 3,-0.1 -0.893 45.9-174.9-124.3 152.5 90.5 57.2 10.5 32 70 A T S S+ 0 0 0 -25,-3.2 59,-2.8 1,-0.3 2,-0.3 0.598 81.0 26.1-111.9 -26.4 86.7 57.1 10.2 33 71 A H E -de 8 91C 0 -26,-2.1 -24,-2.0 57,-0.2 2,-0.5 -0.990 54.7-166.8-144.4 135.1 86.5 57.7 6.5 34 72 A V E -de 9 92C 0 57,-2.6 59,-2.9 -2,-0.3 2,-0.6 -0.974 14.4-155.3-115.3 129.6 88.7 57.1 3.4 35 73 A L E -de 10 93C 0 -26,-2.9 -24,-2.8 -2,-0.5 2,-0.7 -0.936 10.0-146.8-108.5 115.1 87.6 58.9 0.2 36 74 A Y E -de 11 94C 1 57,-3.1 59,-3.0 -2,-0.6 2,-0.3 -0.736 30.1-115.7 -87.5 114.9 88.9 57.1 -2.9 37 75 A A E +de 12 95C 0 -26,-2.7 -24,-3.1 -2,-0.7 -23,-0.3 -0.851 59.3 0.6-112.5 141.2 89.6 59.6 -5.7 38 76 A F E + 0 0 17 57,-0.6 13,-0.5 -2,-0.3 58,-0.2 0.564 36.6 169.6-137.3 144.3 88.5 60.1 -8.4 39 77 A A E - e 0 96C 0 56,-2.3 58,-2.4 -3,-0.3 11,-0.2 -0.617 34.9-136.8 -86.5 154.8 85.8 58.6 -10.6 40 78 A N E -K 49 0D 16 9,-3.1 9,-2.6 -2,-0.2 2,-0.4 -0.549 7.8-132.7-106.1 176.6 85.0 60.8 -13.7 41 79 A V E -K 48 0D 1 7,-0.2 7,-0.2 60,-0.2 6,-0.1 -0.998 13.7-125.7-135.5 133.5 81.6 61.7 -15.2 42 80 A R > - 0 0 115 5,-2.7 4,-3.3 -2,-0.4 3,-0.3 -0.695 18.7-151.5 -78.6 114.7 80.4 61.6 -18.9 43 81 A P T 4 S+ 0 0 40 0, 0.0 -1,-0.2 0, 0.0 71,-0.0 0.810 92.5 46.8 -58.3 -28.7 79.2 65.1 -19.7 44 82 A E T 4 S+ 0 0 165 1,-0.1 70,-0.1 3,-0.1 -2,-0.0 0.817 128.0 20.3 -85.7 -29.1 76.7 63.8 -22.2 45 83 A T T 4 S- 0 0 67 -3,-0.3 72,-0.2 2,-0.1 3,-0.1 0.588 91.4-124.0-114.6 -16.5 75.1 61.0 -20.3 46 84 A G < + 0 0 0 -4,-3.3 2,-0.2 1,-0.3 75,-0.1 0.512 54.7 158.2 82.8 2.3 75.9 61.7 -16.6 47 85 A E - 0 0 77 -5,-0.3 -5,-2.7 -6,-0.1 2,-0.4 -0.423 33.4-146.0 -65.6 130.8 77.5 58.3 -16.4 48 86 A V E +K 41 0D 3 69,-0.4 2,-0.3 70,-0.3 -7,-0.2 -0.824 29.0 170.8 -96.0 132.4 80.0 58.0 -13.4 49 87 A Y E -K 40 0D 45 -9,-2.6 -9,-3.1 -2,-0.4 2,-0.3 -0.990 36.5-110.3-148.2 156.6 82.9 55.8 -14.1 50 88 A M - 0 0 41 -2,-0.3 3,-0.2 -11,-0.2 -11,-0.1 -0.625 22.8-161.3 -83.1 140.9 86.4 54.6 -12.9 51 89 A T S S+ 0 0 55 -13,-0.5 2,-0.5 -2,-0.3 -1,-0.1 0.691 74.9 44.5 -98.5 -22.7 89.4 55.8 -14.9 52 90 A D > + 0 0 37 1,-0.1 4,-2.8 2,-0.1 -1,-0.2 -0.791 56.0 175.7-127.8 89.4 92.3 53.5 -14.0 53 91 A S H >>S+ 0 0 60 -2,-0.5 4,-2.9 2,-0.2 5,-1.4 0.837 80.5 56.6 -64.1 -33.2 91.1 49.9 -14.0 54 92 A W H >>S+ 0 0 110 3,-0.2 5,-2.8 1,-0.2 4,-1.1 0.981 114.5 38.2 -62.5 -51.4 94.7 48.6 -13.3 55 93 A A H 45S+ 0 0 0 3,-0.2 21,-2.5 1,-0.2 22,-0.2 0.910 122.4 44.8 -63.7 -43.8 95.0 50.6 -10.2 56 94 A D H <5S- 0 0 2 -4,-2.8 21,-2.2 19,-0.2 22,-0.4 0.944 137.2 -9.6 -68.5 -49.4 91.3 50.1 -9.2 57 95 A I H <5S+ 0 0 41 -4,-2.9 17,-2.2 18,-0.2 18,-0.2 0.493 122.9 56.7-135.2 -1.7 90.8 46.4 -9.7 58 96 A E T << + 0 0 88 -5,-1.4 -4,-0.2 -4,-1.1 -3,-0.2 0.776 68.0 107.1-106.7 -28.6 93.7 44.6 -11.6 59 97 A K < - 0 0 31 -5,-2.8 16,-2.6 -6,-0.3 2,-0.7 -0.243 59.4-143.8 -55.5 131.9 96.9 45.2 -9.6 60 98 A H - 0 0 43 14,-0.2 -1,-0.1 4,-0.0 3,-0.1 -0.870 16.0-171.3-102.3 117.4 98.0 42.1 -7.9 61 99 A Y > - 0 0 17 -2,-0.7 3,-1.8 1,-0.2 2,-0.1 -0.462 49.7 -71.9 -91.9 173.0 99.6 42.6 -4.5 62 100 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.485 128.0 41.0 -65.2 139.7 101.2 39.7 -2.7 63 101 A G T 3 S+ 0 0 65 1,-0.3 2,-0.6 -2,-0.1 -3,-0.0 0.373 87.7 116.8 103.3 -4.6 98.3 37.5 -1.6 64 102 A D < - 0 0 12 -3,-1.8 -1,-0.3 331,-0.1 2,-0.1 -0.886 62.2-132.8-103.8 118.7 96.4 37.9 -4.8 65 103 A S - 0 0 34 -2,-0.6 3,-0.1 1,-0.1 -4,-0.0 -0.395 12.9-163.1 -71.0 140.9 95.9 34.8 -6.9 66 104 A W S S+ 0 0 212 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.0 0.583 91.1 41.3 -94.2 -16.2 96.6 34.8 -10.6 67 105 A S S S+ 0 0 101 2,-0.1 2,-0.2 0, 0.0 -1,-0.1 0.215 73.9 129.2-121.2 17.6 94.6 31.6 -11.1 68 106 A D - 0 0 72 -3,-0.1 4,-0.2 1,-0.1 2,-0.1 -0.533 58.0-124.4 -71.2 137.0 91.4 31.9 -9.0 69 107 A T + 0 0 133 -2,-0.2 2,-0.2 2,-0.1 -1,-0.1 -0.431 66.9 46.4 -80.3 159.0 88.4 31.1 -11.1 70 108 A G S S- 0 0 52 -2,-0.1 2,-1.0 317,-0.1 316,-0.1 -0.479 100.0 -53.8 108.8 177.2 85.6 33.6 -11.3 71 109 A N S S+ 0 0 74 314,-0.2 316,-2.0 -2,-0.2 317,-0.3 -0.845 70.5 177.6 -99.5 94.0 85.1 37.4 -11.8 72 110 A N - 0 0 26 -2,-1.0 2,-0.4 314,-0.2 -2,-0.1 -0.765 26.2-140.8-109.8 149.3 87.4 38.7 -9.1 73 111 A V + 0 0 0 -2,-0.3 -15,-0.1 1,-0.1 2,-0.1 -0.858 30.3 153.1-106.1 133.7 88.4 42.2 -7.9 74 112 A Y > + 0 0 19 -17,-2.2 4,-2.2 -2,-0.4 3,-0.2 -0.057 34.7 79.3-123.9-128.4 92.0 43.0 -6.9 75 113 A G H > S- 0 0 0 -16,-2.6 4,-1.2 -18,-0.2 -19,-0.2 -0.039 110.8 -36.2 54.9-158.1 93.8 46.4 -7.1 76 114 A C H > S+ 0 0 0 -21,-2.5 4,-2.5 1,-0.2 5,-0.2 0.839 134.3 66.1 -66.7 -34.5 93.1 49.1 -4.5 77 115 A I H > S+ 0 0 2 -21,-2.2 4,-2.0 -3,-0.2 -1,-0.2 0.924 101.4 46.1 -56.6 -48.5 89.5 48.1 -4.2 78 116 A K H X S+ 0 0 2 -4,-2.2 4,-2.4 -22,-0.4 -1,-0.2 0.909 112.9 50.5 -61.8 -41.6 90.2 44.7 -2.7 79 117 A Q H X S+ 0 0 20 -4,-1.2 4,-1.8 1,-0.2 -1,-0.2 0.887 109.2 50.9 -65.3 -37.3 92.7 46.1 -0.2 80 118 A L H X S+ 0 0 4 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.901 109.2 50.8 -67.2 -38.8 90.3 48.8 0.9 81 119 A Y H X S+ 0 0 2 -4,-2.0 4,-0.9 1,-0.2 3,-0.4 0.936 108.7 51.9 -64.4 -43.7 87.6 46.1 1.5 82 120 A L H >X S+ 0 0 54 -4,-2.4 4,-0.9 1,-0.2 3,-0.8 0.886 106.8 53.3 -60.4 -37.2 90.0 44.1 3.6 83 121 A L H 3X S+ 0 0 21 -4,-1.8 4,-1.8 1,-0.2 3,-0.3 0.830 99.9 62.8 -66.2 -29.7 90.8 47.2 5.7 84 122 A K H 3< S+ 0 0 1 -4,-1.5 -1,-0.2 -3,-0.4 6,-0.2 0.792 102.4 50.8 -67.0 -23.7 87.0 47.6 6.3 85 123 A K H << S+ 0 0 13 -4,-0.9 3,-0.3 -3,-0.8 -1,-0.2 0.763 107.2 53.6 -81.5 -25.0 87.3 44.2 8.1 86 124 A Q H < S+ 0 0 121 -4,-0.9 2,-0.4 1,-0.3 -2,-0.2 0.830 122.6 25.5 -77.5 -32.7 90.2 45.4 10.2 87 125 A N >< - 0 0 22 -4,-1.8 3,-2.1 3,-0.1 -1,-0.3 -0.890 64.7-168.1-133.7 102.0 88.3 48.5 11.4 88 126 A R T 3 S+ 0 0 61 -2,-0.4 289,-2.8 1,-0.3 -1,-0.1 0.640 90.1 60.0 -65.9 -12.1 84.5 48.2 11.4 89 127 A N T 3 S+ 0 0 14 287,-0.2 2,-0.7 -58,-0.1 -1,-0.3 0.410 82.3 99.8 -95.1 2.8 84.3 51.9 12.0 90 128 A L < - 0 0 0 -3,-2.1 2,-0.4 -6,-0.2 -57,-0.2 -0.796 55.6-166.4 -91.2 115.7 86.2 52.7 8.8 91 129 A K E -e 33 0C 4 -59,-2.8 -57,-2.6 -2,-0.7 2,-0.6 -0.830 6.4-153.1-102.3 140.0 83.9 53.8 5.9 92 130 A V E -e 34 0C 2 -2,-0.4 40,-3.2 -59,-0.2 41,-0.7 -0.959 14.9-172.5-115.5 118.7 85.2 53.9 2.3 93 131 A L E -ef 35 133C 0 -59,-2.9 -57,-3.1 -2,-0.6 2,-0.6 -0.786 24.8-123.6-108.7 152.7 83.5 56.3 -0.0 94 132 A L E -ef 36 134C 0 39,-2.1 41,-3.0 -2,-0.3 2,-0.5 -0.842 25.5-147.5 -92.8 125.2 84.0 56.8 -3.8 95 133 A S E -ef 37 135C 0 -59,-3.0 -56,-2.3 -2,-0.6 -57,-0.6 -0.857 12.0-161.1 -96.9 128.9 84.9 60.4 -4.5 96 134 A I E +ef 39 136C 0 39,-3.2 41,-3.1 -2,-0.5 2,-0.5 -0.926 55.3 8.5-113.0 125.4 83.5 61.7 -7.8 97 135 A G E + f 0 137C 1 -58,-2.4 4,-0.5 -2,-0.5 41,-0.2 -0.938 57.0 179.5 117.7-122.4 85.0 64.7 -9.5 98 136 A G > - 0 0 0 39,-2.8 4,-1.5 -2,-0.5 41,-0.4 -0.168 57.0 -65.6 94.4 163.4 88.1 66.6 -8.4 99 137 A W T 4 S+ 0 0 70 1,-0.2 3,-0.3 2,-0.2 -1,-0.2 0.913 131.7 48.7 -54.2 -48.7 89.6 69.6 -10.1 100 138 A T T 4 S+ 0 0 113 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.892 118.1 37.8 -63.1 -41.8 90.5 67.9 -13.4 101 139 A Y T >4 S+ 0 0 59 -4,-0.5 3,-2.0 1,-0.2 -1,-0.2 0.577 88.3 96.7 -88.1 -9.4 87.2 66.2 -14.0 102 140 A S G >X + 0 0 5 -4,-1.5 3,-1.7 -3,-0.3 4,-0.6 0.700 65.1 74.7 -56.8 -22.0 84.9 69.0 -12.8 103 141 A P G 34 S+ 0 0 97 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.795 92.0 61.4 -62.7 -18.8 84.2 70.5 -16.2 104 142 A N G <> S+ 0 0 35 -3,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.624 86.6 73.8 -80.6 -12.0 82.0 67.5 -16.7 105 143 A F H <> S+ 0 0 0 -3,-1.7 4,-3.2 -4,-0.2 5,-0.3 0.958 87.8 55.3 -67.9 -53.7 79.6 68.3 -13.9 106 144 A A H X S+ 0 0 22 -4,-0.6 4,-0.8 1,-0.2 -1,-0.1 0.922 114.9 38.2 -48.7 -55.1 77.5 71.2 -15.3 107 145 A P H >4 S+ 0 0 48 0, 0.0 3,-1.0 0, 0.0 4,-0.4 0.952 116.8 51.2 -65.0 -45.8 76.4 69.4 -18.5 108 146 A A H >< S+ 0 0 3 -4,-1.6 3,-0.7 1,-0.3 -2,-0.2 0.901 115.6 41.9 -54.8 -44.9 75.9 66.0 -16.8 109 147 A A H 3< S+ 0 0 1 -4,-3.2 -1,-0.3 1,-0.2 -3,-0.1 0.546 92.4 87.9 -81.4 -7.3 73.8 67.5 -14.0 110 148 A S T << S+ 0 0 62 -3,-1.0 2,-0.3 -4,-0.8 -1,-0.2 0.658 87.0 50.5 -68.5 -18.3 71.8 69.8 -16.4 111 149 A T S <> S- 0 0 71 -3,-0.7 4,-3.0 -4,-0.4 5,-0.2 -0.901 76.8-126.2-126.2 156.3 69.2 67.2 -17.3 112 150 A D H > S+ 0 0 76 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.920 113.8 46.7 -58.1 -49.0 66.8 64.9 -15.4 113 151 A A H > S+ 0 0 69 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.881 113.4 50.1 -62.5 -41.1 68.0 61.8 -17.3 114 152 A G H > S+ 0 0 5 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.929 112.1 46.3 -63.1 -48.3 71.7 62.8 -16.7 115 153 A R H X S+ 0 0 29 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.905 115.8 47.4 -61.0 -41.3 71.2 63.4 -13.0 116 154 A K H X S+ 0 0 101 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.855 111.5 48.3 -69.6 -36.2 69.3 60.1 -12.8 117 155 A N H X S+ 0 0 51 -4,-2.3 4,-2.5 2,-0.2 -69,-0.4 0.831 108.6 56.4 -72.5 -32.0 71.9 58.1 -14.8 118 156 A F H X S+ 0 0 1 -4,-2.1 4,-2.4 2,-0.2 5,-0.3 0.969 110.8 43.4 -60.3 -53.0 74.6 59.7 -12.5 119 157 A A H X S+ 0 0 2 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.911 115.2 49.3 -59.9 -45.7 72.9 58.3 -9.4 120 158 A K H X S+ 0 0 155 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.906 114.4 42.1 -63.7 -44.8 72.3 54.9 -11.0 121 159 A T H X S+ 0 0 26 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.872 114.4 51.6 -73.1 -35.8 75.8 54.3 -12.3 122 160 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 -5,-0.3 -2,-0.2 0.914 110.4 48.9 -66.7 -40.3 77.5 55.6 -9.1 123 161 A V H X S+ 0 0 8 -4,-2.2 4,-2.4 -5,-0.3 -1,-0.2 0.855 106.7 56.1 -69.9 -28.4 75.4 53.3 -7.0 124 162 A K H X S+ 0 0 93 -4,-1.4 4,-1.6 2,-0.2 5,-0.2 0.904 106.8 50.1 -67.4 -39.9 76.2 50.4 -9.3 125 163 A L H X S+ 0 0 28 -4,-1.9 4,-3.1 1,-0.2 3,-0.4 0.961 110.6 51.1 -61.8 -45.2 79.9 51.1 -8.6 126 164 A L H X>S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 5,-1.2 0.924 110.0 48.2 -56.8 -44.0 79.1 51.2 -4.9 127 165 A Q H <5S+ 0 0 39 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.775 119.5 38.4 -70.9 -25.6 77.3 47.8 -5.0 128 166 A D H <5S+ 0 0 5 -4,-1.6 258,-0.3 -3,-0.4 -2,-0.2 0.853 121.2 40.1 -89.5 -41.3 80.1 46.1 -6.9 129 167 A L H <5S- 0 0 8 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.443 107.1-113.4 -93.7 -2.5 83.2 47.6 -5.3 130 168 A G T <5 + 0 0 3 -4,-1.3 -38,-0.2 -5,-0.3 2,-0.2 0.864 52.6 164.0 77.7 39.3 82.0 47.7 -1.7 131 169 A F < - 0 0 2 -5,-1.2 -38,-0.2 -6,-0.2 -1,-0.2 -0.520 37.8-147.4 -89.6 160.6 81.7 51.4 -0.8 132 170 A D S S- 0 0 2 -40,-3.2 43,-2.5 1,-0.2 2,-0.3 0.372 74.1 -38.2-101.6 -2.5 79.9 52.9 2.2 133 171 A G E -fg 93 175C 0 -41,-0.7 -39,-2.1 41,-0.3 2,-0.4 -0.990 62.7 -86.8 167.5-169.4 78.9 56.0 0.3 134 172 A L E -fg 94 176C 0 41,-2.4 43,-2.2 -2,-0.3 2,-0.4 -0.982 18.3-156.7-137.1 143.4 79.8 58.7 -2.2 135 173 A D E -fg 95 177C 0 -41,-3.0 -39,-3.2 -2,-0.4 2,-0.6 -0.968 11.4-151.5-118.7 133.2 81.6 62.0 -2.1 136 174 A I E -fg 96 178C 0 41,-2.2 43,-1.9 -2,-0.4 2,-0.6 -0.933 11.1-175.6-110.3 121.0 80.9 64.7 -4.8 137 175 A D E +f 97 0C 0 -41,-3.1 -39,-2.8 -2,-0.6 2,-0.7 -0.737 11.1 170.1-118.2 81.3 83.8 67.0 -5.4 138 176 A W - 0 0 8 -2,-0.6 2,-0.6 41,-0.4 -39,-0.1 -0.836 26.1-143.4 -99.2 111.8 82.5 69.6 -7.9 139 177 A E S S- 0 0 11 -2,-0.7 -37,-0.1 -41,-0.4 -34,-0.0 -0.821 72.2 -17.4-116.6 93.9 85.0 72.5 -8.4 140 178 A Y - 0 0 38 -2,-0.6 -1,-0.3 1,-0.1 40,-0.0 0.634 45.7-144.9-147.8 155.9 82.9 74.6 -8.7 141 179 A P - 0 0 4 0, 0.0 48,-0.1 0, 0.0 49,-0.1 -0.352 28.1-165.0 -56.1 132.3 79.2 75.4 -9.4 142 180 A E + 0 0 142 1,-0.1 2,-0.3 47,-0.1 3,-0.0 0.616 55.8 7.9 -99.8 -15.5 79.4 78.7 -11.4 143 181 A N S > S- 0 0 70 1,-0.1 4,-2.6 46,-0.0 5,-0.2 -0.942 83.8 -85.1-155.6 177.1 75.9 80.1 -11.3 144 182 A D H > S+ 0 0 98 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.876 121.7 55.9 -57.9 -40.1 72.5 79.7 -9.9 145 183 A Q H > S+ 0 0 120 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.934 111.4 43.6 -58.9 -47.0 71.4 77.1 -12.5 146 184 A Q H > S+ 0 0 21 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.901 111.0 54.8 -66.3 -38.7 74.4 74.9 -11.6 147 185 A A H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 44,-0.2 0.928 111.5 45.7 -61.2 -41.6 73.7 75.4 -7.9 148 186 A N H X S+ 0 0 56 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.916 112.0 49.6 -65.6 -45.2 70.2 74.2 -8.5 149 187 A D H X S+ 0 0 9 -4,-2.5 4,-3.0 2,-0.2 -2,-0.2 0.882 106.0 58.0 -61.3 -38.0 71.2 71.3 -10.6 150 188 A F H X S+ 0 0 7 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.948 108.0 46.4 -59.0 -46.6 73.7 70.3 -7.9 151 189 A V H X S+ 0 0 5 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.928 112.6 49.5 -60.5 -43.8 70.9 70.1 -5.4 152 190 A L H X S+ 0 0 65 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.899 110.3 51.7 -63.2 -38.6 68.8 68.1 -7.8 153 191 A L H X S+ 0 0 2 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.935 107.7 51.8 -62.2 -46.0 71.7 65.8 -8.4 154 192 A L H X S+ 0 0 0 -4,-2.7 4,-3.3 1,-0.2 5,-0.2 0.912 108.6 50.5 -59.8 -41.8 72.2 65.2 -4.7 155 193 A K H X S+ 0 0 89 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.924 109.1 51.7 -61.6 -45.4 68.5 64.2 -4.2 156 194 A E H X S+ 0 0 49 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.910 114.2 43.2 -57.3 -45.3 68.8 61.8 -7.0 157 195 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.947 112.5 51.8 -68.2 -46.4 71.9 60.2 -5.5 158 196 A R H X S+ 0 0 19 -4,-3.3 4,-2.1 1,-0.2 -2,-0.2 0.922 112.2 48.1 -55.1 -43.5 70.4 60.2 -2.0 159 197 A T H X S+ 0 0 76 -4,-2.8 4,-2.2 -5,-0.2 -1,-0.2 0.910 111.7 47.7 -65.1 -44.1 67.3 58.5 -3.3 160 198 A A H X S+ 0 0 24 -4,-2.2 4,-2.7 1,-0.2 5,-0.3 0.902 110.6 52.0 -67.1 -38.7 69.2 55.8 -5.3 161 199 A L H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.934 111.4 47.7 -62.7 -41.5 71.4 55.0 -2.3 162 200 A D H X S+ 0 0 75 -4,-2.1 4,-2.2 -5,-0.3 -2,-0.2 0.884 112.5 48.4 -66.6 -37.7 68.3 54.6 -0.1 163 201 A S H X S+ 0 0 74 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.923 111.2 49.3 -67.4 -45.3 66.6 52.4 -2.6 164 202 A Y H X S+ 0 0 14 -4,-2.7 4,-3.3 1,-0.2 5,-0.3 0.933 113.3 48.6 -60.3 -41.8 69.7 50.2 -3.1 165 203 A S H X S+ 0 0 2 -4,-2.4 4,-2.5 -5,-0.3 6,-2.0 0.906 106.7 53.9 -66.9 -40.0 70.0 49.9 0.7 166 204 A A H < S+ 0 0 77 -4,-2.2 4,-0.3 4,-0.2 -1,-0.2 0.929 118.8 37.3 -60.8 -39.2 66.3 49.0 1.2 167 205 A A H < S+ 0 0 75 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.876 136.0 12.9 -80.8 -38.2 66.8 46.2 -1.3 168 206 A N H < S+ 0 0 46 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.400 124.5 44.8-125.6 6.3 70.3 44.9 -0.6 169 207 A A S >< S- 0 0 14 -4,-2.5 3,-2.3 -5,-0.3 -3,-0.2 0.166 97.1-112.6-136.7 23.9 71.6 46.3 2.7 170 208 A G T 3 S- 0 0 82 1,-0.3 -4,-0.2 -5,-0.3 -5,-0.1 0.805 82.6 -51.6 51.7 31.0 68.7 45.9 5.2 171 209 A G T 3 S+ 0 0 52 -6,-2.0 -1,-0.3 1,-0.2 -5,-0.2 0.518 83.9 171.1 87.6 0.8 68.4 49.7 5.4 172 210 A Q < - 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0 0 2 -289,-3.3 2,-0.5 -293,-0.2 -286,-0.1 -0.171 27.6 -99.7 -77.6-177.1 85.3 14.4 20.2 774 416 B E + 0 0 24 -248,-0.1 -1,-0.1 1,-0.1 -294,-0.0 -0.930 36.9 171.4-109.1 128.2 88.1 16.7 19.1 775 417 B L + 0 0 39 -2,-0.5 2,-0.6 1,-0.1 13,-0.1 0.544 55.6 86.8-109.6 -12.3 87.6 20.4 19.0 776 418 B D + 0 0 85 -211,-0.1 10,-0.1 11,-0.1 11,-0.1 -0.818 37.7 164.4-100.3 120.9 91.2 21.6 18.4 777 419 B Y > + 0 0 0 -2,-0.6 3,-1.6 8,-0.3 11,-0.1 -0.722 8.4 175.2-130.7 75.2 92.5 21.8 14.8 778 420 B P T 3 S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.710 76.9 43.1 -57.0 -28.7 95.6 23.9 15.3 779 421 B V T 3 S+ 0 0 61 -256,-0.1 2,-0.3 -215,-0.1 -256,-0.1 0.081 78.8 134.8-109.7 25.7 96.8 23.7 11.6 780 422 B S < - 0 0 2 -3,-1.6 -256,-0.2 1,-0.1 6,-0.1 -0.563 56.0-138.8 -72.1 136.1 93.5 24.2 9.9 781 423 B Q S S+ 0 0 83 -2,-0.3 2,-0.6 4,-0.0 -314,-0.3 0.661 83.2 89.1 -68.4 -16.3 93.7 26.7 7.1 782 424 B Y > - 0 0 27 -258,-0.3 4,-2.8 1,-0.2 5,-0.2 -0.769 65.9-157.1 -91.7 120.5 90.4 28.2 8.2 783 425 B D H > S+ 0 0 40 -316,-2.4 4,-1.7 -2,-0.6 6,-0.2 0.886 90.0 51.3 -59.8 -46.3 90.8 30.9 10.8 784 426 B N H 4>S+ 0 0 16 -317,-0.4 5,-3.1 1,-0.2 6,-0.3 0.918 116.9 38.9 -63.5 -39.0 87.3 30.7 12.3 785 427 B L H >45S+ 0 0 0 3,-0.2 3,-2.4 1,-0.2 -8,-0.3 0.900 111.1 56.7 -77.5 -40.3 87.6 26.9 12.9 786 428 B R H 3<5S+ 0 0 75 -4,-2.8 -9,-0.3 1,-0.3 -1,-0.2 0.862 109.5 50.1 -57.2 -33.5 91.3 26.9 14.0 787 429 B N T 3<5S- 0 0 100 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.214 127.3 -99.3 -91.1 13.4 90.1 29.4 16.6 788 430 B G T < 5 - 0 0 14 -3,-2.4 -3,-0.2 1,-0.2 -2,-0.1 0.657 57.4 -82.4 82.8 13.6 87.2 27.2 17.8 789 431 B M < 0 0 4 -5,-3.1 -1,-0.2 -6,-0.2 -4,-0.1 0.949 360.0 360.0 56.0 61.7 84.4 28.9 16.0 790 432 B Q 0 0 187 -6,-0.3 -1,-0.1 -3,-0.1 -3,-0.1 -0.367 360.0 360.0 -74.2 360.0 83.7 31.9 18.3 791 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 792 440 C X 0 0 35 0, 0.0 -584,-0.0 0, 0.0 -692,-0.0 0.000 360.0 360.0 360.0 130.9 94.7 73.1 -8.9 793 441 C X 0 0 58 -582,-0.1 -582,-0.0 -581,-0.1 0, 0.0 -0.692 360.0 360.0-126.8 51.8 94.4 75.3 -10.6 794 442 C D 0 0 177 0, 0.0 -694,-0.0 0, 0.0 0, 0.0 0.557 360.0 360.0 -94.1 360.0 95.9 74.5 -14.0 795 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 796 440 D X 0 0 38 0, 0.0 -192,-0.0 0, 0.0 -300,-0.0 0.000 360.0 360.0 360.0 114.5 71.8 2.6 -5.7 797 441 D X 0 0 58 -189,-0.1 0, 0.0 -188,-0.0 0, 0.0 -0.733 360.0 360.0-129.1 50.3 71.9 1.1 -8.0 798 442 D D 0 0 167 0, 0.0 -302,-0.0 0, 0.0 0, 0.0 0.060 360.0 360.0 -99.9 360.0 71.7 3.2 -11.2