==== 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 24-JUN-05 2A3B . COMPND 2 MOLECULE: CHITINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS; . AUTHOR F.V.RAO,O.A.ANDERSEN,K.A.VORA,J.A.DEMARTINO,D.M.F.VAN AALTEN . 788 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29863.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 552 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 94 11.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 6.9 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 56 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 190 24.1 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 0 6 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 . 0 0 0 0 2 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 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 0 132 0, 0.0 2,-0.3 0, 0.0 374,-0.2 0.000 360.0 360.0 360.0 -46.4 76.3 54.1 17.5 2 40 A S B -A 374 0A 64 372,-1.7 372,-3.2 370,-0.1 2,-0.0 -1.000 360.0-117.1-150.8 148.7 77.5 57.5 18.6 3 41 A S + 0 0 110 -2,-0.3 2,-0.3 370,-0.2 372,-0.0 -0.294 52.0 116.2 -76.2 165.4 78.2 61.1 17.3 4 42 A G - 0 0 30 248,-0.1 368,-0.2 369,-0.1 369,-0.1 -0.969 61.4 -31.7 162.0-170.5 81.7 62.6 17.4 5 43 A Y B -b 372 0B 39 366,-2.0 368,-2.8 -2,-0.3 2,-0.3 -0.382 50.1-137.1 -75.0 151.3 84.5 63.9 15.2 6 44 A R E -c 342 0C 21 335,-2.0 337,-2.3 366,-0.2 2,-0.5 -0.786 5.5-156.5-104.8 151.8 85.2 62.5 11.8 7 45 A S E +c 343 0C 1 -2,-0.3 25,-3.3 335,-0.2 26,-2.2 -0.934 24.6 179.7-131.6 104.0 88.8 61.8 10.5 8 46 A V E +cd 344 33C 0 335,-2.8 337,-1.9 -2,-0.5 2,-0.4 -0.874 9.1 177.0-114.4 135.6 88.7 61.9 6.7 9 47 A V E -cd 345 34C 0 24,-2.1 26,-2.8 -2,-0.4 2,-0.4 -0.997 26.0-127.9-142.0 145.0 91.4 61.4 4.2 10 48 A Y E - d 0 35C 2 335,-2.3 338,-3.1 -2,-0.4 2,-0.5 -0.730 16.4-167.1 -86.0 132.8 91.7 61.3 0.4 11 49 A F E - d 0 36C 0 24,-2.7 26,-2.5 -2,-0.4 2,-0.5 -0.993 15.1-152.7-116.2 117.5 93.4 58.2 -1.1 12 50 A V E > - d 0 37C 0 -2,-0.5 3,-2.4 24,-0.2 4,-0.2 -0.798 13.5-135.8 -95.9 132.4 94.1 59.0 -4.7 13 51 A N G > S+ 0 0 6 24,-3.4 3,-0.8 -2,-0.5 25,-0.1 0.724 102.6 60.9 -63.8 -16.9 94.3 56.1 -7.1 14 52 A W G > S+ 0 0 87 23,-0.3 3,-1.5 1,-0.2 5,-0.5 0.503 80.3 88.6 -84.0 0.0 97.4 57.4 -8.8 15 53 A A G < S+ 0 0 0 -3,-2.4 6,-2.7 1,-0.3 -1,-0.2 0.722 73.9 69.8 -67.5 -19.9 99.3 57.3 -5.5 16 54 A I G < S+ 0 0 9 -3,-0.8 -1,-0.3 -4,-0.2 -2,-0.1 0.617 97.2 55.3 -73.7 -10.8 100.3 53.7 -6.3 17 55 A Y S X S- 0 0 96 -3,-1.5 3,-1.6 3,-0.1 -2,-0.1 0.713 124.0 -4.8 -88.6-109.4 102.6 54.8 -9.1 18 56 A G T 3 S+ 0 0 54 1,-0.3 -3,-0.1 -4,-0.3 -2,-0.1 0.873 135.0 53.7 -54.6 -41.7 105.4 57.4 -8.5 19 57 A R T 3 S- 0 0 45 -5,-0.5 -1,-0.3 2,-0.1 -3,-0.1 0.632 94.8-146.5 -69.8 -14.1 104.4 58.0 -4.9 20 58 A N < + 0 0 123 -3,-1.6 2,-0.4 1,-0.2 -4,-0.2 0.855 47.4 143.5 49.6 45.1 104.5 54.2 -4.2 21 59 A H - 0 0 17 -6,-2.7 -1,-0.2 -7,-0.1 -2,-0.1 -0.961 25.3-179.8-121.7 126.9 101.6 54.5 -1.8 22 60 A N > - 0 0 17 -2,-0.4 3,-2.3 -3,-0.1 4,-0.3 -0.790 43.7 -99.9-124.0 165.7 98.9 51.8 -1.4 23 61 A P G > S+ 0 0 0 0, 0.0 3,-2.5 0, 0.0 -1,-0.0 0.855 117.3 67.2 -55.3 -34.7 95.8 51.3 0.7 24 62 A Q G 3 S+ 0 0 79 1,-0.3 4,-0.1 3,-0.1 -3,-0.0 0.717 94.4 60.8 -57.9 -20.7 97.7 49.0 3.0 25 63 A D G < S+ 0 0 93 -3,-2.3 -1,-0.3 2,-0.1 -4,-0.0 0.566 78.4 114.2 -82.6 -12.2 99.7 52.1 4.1 26 64 A L S < S- 0 0 10 -3,-2.5 2,-2.0 -4,-0.3 3,-0.2 -0.331 74.9-124.7 -62.7 142.2 96.6 54.0 5.3 27 65 A P > + 0 0 27 0, 0.0 3,-2.4 0, 0.0 4,-0.2 -0.444 42.6 170.8 -83.8 65.1 96.4 54.7 9.1 28 66 A V G > + 0 0 17 -2,-2.0 3,-1.1 1,-0.3 -2,-0.0 0.739 67.0 60.5 -54.0 -29.3 93.1 52.9 9.3 29 67 A E G 3 S+ 0 0 110 1,-0.2 -1,-0.3 -3,-0.2 -3,-0.0 0.716 108.3 46.3 -74.1 -12.8 92.9 52.9 13.1 30 68 A R G < S+ 0 0 88 -3,-2.4 2,-0.3 338,-0.0 -1,-0.2 0.204 103.8 76.9-110.5 14.4 93.0 56.7 13.1 31 69 A L < - 0 0 0 -3,-1.1 -23,-0.2 -4,-0.2 3,-0.1 -0.903 45.3-174.8-125.1 152.4 90.4 57.3 10.3 32 70 A T S S+ 0 0 0 -25,-3.3 59,-2.9 -2,-0.3 2,-0.3 0.620 80.5 26.3-110.8 -27.7 86.7 57.2 10.1 33 71 A H E -de 8 91C 0 -26,-2.2 -24,-2.1 57,-0.2 2,-0.4 -0.996 55.4-164.0-142.9 136.4 86.4 57.8 6.3 34 72 A V E -de 9 92C 0 57,-2.5 59,-2.9 -2,-0.3 2,-0.7 -0.953 13.5-152.6-113.7 132.8 88.6 57.2 3.2 35 73 A L E -de 10 93C 0 -26,-2.8 -24,-2.7 -2,-0.4 2,-0.8 -0.941 11.5-150.2-107.4 110.9 87.6 59.1 0.0 36 74 A Y E -de 11 94C 1 57,-3.0 59,-2.9 -2,-0.7 2,-0.3 -0.745 29.2-117.0 -86.2 110.6 88.8 57.1 -3.0 37 75 A A E +de 12 95C 0 -26,-2.5 -24,-3.4 -2,-0.8 -23,-0.3 -0.823 59.1 3.5-109.3 140.6 89.6 59.5 -5.8 38 76 A F E + 0 0 19 57,-0.6 13,-0.6 -2,-0.3 2,-0.3 0.601 36.3 164.9-138.3 148.6 88.4 59.9 -8.5 39 77 A A E -Fe 50 96C 0 56,-2.3 58,-2.5 -3,-0.2 11,-0.2 -0.675 35.8-138.7 -93.8 155.9 85.6 58.5 -10.7 40 78 A N E -F 49 0C 16 9,-3.0 9,-2.4 -2,-0.3 2,-0.4 -0.576 5.8-131.4-109.7 176.3 84.8 60.6 -13.7 41 79 A V E -F 48 0C 2 7,-0.2 7,-0.2 60,-0.2 6,-0.1 -0.998 12.6-128.5-134.4 133.8 81.4 61.6 -15.3 42 80 A R > - 0 0 101 5,-2.8 4,-3.3 -2,-0.4 3,-0.3 -0.719 17.6-152.7 -80.2 115.4 80.2 61.5 -18.9 43 81 A P T 4 S+ 0 0 37 0, 0.0 -1,-0.2 0, 0.0 71,-0.1 0.782 91.4 49.0 -60.7 -27.9 78.9 65.0 -19.7 44 82 A E T 4 S+ 0 0 170 1,-0.1 70,-0.1 3,-0.1 -2,-0.0 0.802 128.6 18.0 -84.2 -28.7 76.5 63.7 -22.3 45 83 A T T 4 S- 0 0 65 -3,-0.3 72,-0.2 2,-0.1 3,-0.1 0.589 92.0-123.2-117.9 -16.6 74.9 60.9 -20.3 46 84 A G < + 0 0 0 -4,-3.3 2,-0.1 1,-0.3 75,-0.1 0.497 54.4 159.3 82.6 4.0 75.7 61.6 -16.7 47 85 A E - 0 0 69 -5,-0.3 -5,-2.8 -6,-0.1 2,-0.5 -0.407 32.1-147.3 -66.6 131.8 77.4 58.2 -16.4 48 86 A V E +F 41 0C 3 69,-0.4 2,-0.3 70,-0.2 -7,-0.2 -0.844 27.2 171.8 -97.4 132.4 79.8 57.9 -13.5 49 87 A Y E -F 40 0C 53 -9,-2.4 -9,-3.0 -2,-0.5 2,-0.2 -0.993 35.9-105.2-146.6 154.1 82.7 55.6 -14.2 50 88 A M E -F 39 0C 40 -2,-0.3 3,-0.2 -11,-0.2 -11,-0.2 -0.480 25.9-152.8 -74.7 145.7 86.1 54.5 -12.7 51 89 A T S S+ 0 0 46 -13,-0.6 2,-0.2 1,-0.2 -1,-0.1 0.487 75.6 35.9-103.8 -5.1 89.1 55.9 -14.4 52 90 A D > - 0 0 37 1,-0.1 4,-3.2 2,-0.0 5,-0.2 -0.676 55.8-176.7-150.6 88.1 92.0 53.5 -14.0 53 91 A S H >>S+ 0 0 62 1,-0.2 4,-2.7 -2,-0.2 5,-1.4 0.856 84.3 54.6 -57.6 -37.3 91.1 49.8 -14.1 54 92 A W H >>S+ 0 0 109 3,-0.2 5,-2.9 2,-0.2 4,-1.0 0.972 116.0 36.5 -62.4 -51.5 94.6 48.6 -13.4 55 93 A A H 45S+ 0 0 0 3,-0.2 21,-2.9 1,-0.2 22,-0.2 0.918 122.7 45.5 -66.2 -43.1 94.9 50.6 -10.2 56 94 A D H <5S- 0 0 1 -4,-3.2 21,-2.4 19,-0.2 22,-0.3 0.945 137.2 -9.0 -68.6 -49.2 91.3 50.1 -9.2 57 95 A I H <5S+ 0 0 41 -4,-2.7 17,-2.2 -5,-0.2 18,-0.2 0.489 123.7 55.2-133.5 -2.5 90.7 46.4 -9.8 58 96 A E T << + 0 0 86 -5,-1.4 -4,-0.2 -4,-1.0 -3,-0.2 0.775 67.6 106.4-107.4 -31.0 93.6 44.7 -11.6 59 97 A K < - 0 0 32 -5,-2.9 16,-2.7 -6,-0.3 2,-0.6 -0.246 61.2-141.1 -55.0 133.5 96.8 45.2 -9.8 60 98 A H - 0 0 45 14,-0.2 -1,-0.1 4,-0.0 3,-0.1 -0.871 18.5-171.9-102.3 121.4 97.9 42.1 -8.0 61 99 A Y > - 0 0 16 -2,-0.6 3,-2.4 1,-0.1 14,-0.0 -0.588 49.7 -66.0 -99.2 169.7 99.4 42.6 -4.5 62 100 A P T 3 S+ 0 0 133 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.339 129.2 33.8 -56.7 127.3 101.0 39.8 -2.6 63 101 A G T 3 S+ 0 0 74 1,-0.3 2,-0.6 -3,-0.1 -3,-0.0 0.300 86.6 119.9 108.7 -9.5 98.2 37.4 -1.8 64 102 A D < - 0 0 11 -3,-2.4 -1,-0.3 1,-0.0 2,-0.1 -0.817 61.7-130.2 -94.1 120.8 96.2 38.0 -5.0 65 103 A S - 0 0 37 -2,-0.6 -4,-0.0 1,-0.1 -1,-0.0 -0.350 15.5-164.1 -68.9 145.0 95.7 34.8 -7.0 66 104 A W S S+ 0 0 213 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.642 91.1 39.6 -99.3 -21.1 96.5 34.7 -10.7 67 105 A S S S+ 0 0 104 2,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.439 78.3 127.3-109.5 -1.6 94.7 31.5 -11.4 68 106 A D - 0 0 96 1,-0.1 4,-0.2 3,-0.0 2,-0.1 -0.319 56.1-132.1 -56.2 133.9 91.6 31.9 -9.2 69 107 A T + 0 0 131 2,-0.1 2,-0.2 0, 0.0 -1,-0.1 -0.493 62.2 53.0 -87.7 163.9 88.5 31.3 -11.4 70 108 A G S S- 0 0 51 -2,-0.1 2,-1.0 317,-0.1 316,-0.1 -0.474 100.3 -56.4 105.9 177.4 85.5 33.7 -11.3 71 109 A N + 0 0 74 314,-0.2 316,-1.7 -2,-0.2 317,-0.4 -0.825 69.9 179.7 -98.7 92.3 85.1 37.4 -11.8 72 110 A N - 0 0 25 -2,-1.0 2,-0.4 314,-0.2 -2,-0.1 -0.763 24.9-142.6-108.0 144.6 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 -0.842 31.4 152.1-101.3 133.8 88.3 42.3 -8.0 74 112 A Y > + 0 0 19 -17,-2.2 4,-2.1 -2,-0.4 3,-0.3 -0.112 33.3 78.9-126.8-131.0 91.9 43.0 -7.0 75 113 A G H > S- 0 0 0 -16,-2.7 4,-1.3 -18,-0.2 -19,-0.2 -0.051 111.5 -33.8 55.0-157.9 93.8 46.4 -7.2 76 114 A C H > S+ 0 0 0 -21,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.843 135.1 64.6 -63.2 -34.8 93.1 49.1 -4.6 77 115 A I H > S+ 0 0 2 -21,-2.4 4,-2.1 -3,-0.3 -1,-0.2 0.910 101.0 47.4 -58.1 -47.9 89.5 48.1 -4.2 78 116 A K H X S+ 0 0 25 -4,-2.1 4,-2.3 -22,-0.3 -1,-0.2 0.923 112.5 51.1 -60.3 -43.8 90.2 44.6 -2.8 79 117 A Q H X S+ 0 0 19 -4,-1.3 4,-1.8 1,-0.2 -2,-0.2 0.886 108.8 50.4 -61.9 -40.1 92.7 46.2 -0.4 80 118 A L H X S+ 0 0 5 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.907 108.9 51.8 -65.3 -40.2 90.2 48.8 0.8 81 119 A Y H X S+ 0 0 3 -4,-2.1 4,-0.8 1,-0.2 3,-0.3 0.932 108.8 51.3 -61.9 -43.2 87.5 46.1 1.4 82 120 A L H >X S+ 0 0 54 -4,-2.3 4,-0.8 1,-0.2 3,-0.7 0.881 107.3 53.0 -62.9 -34.6 90.0 44.1 3.5 83 121 A L H 3X S+ 0 0 21 -4,-1.8 4,-2.0 1,-0.2 3,-0.4 0.822 99.5 63.2 -67.5 -30.9 90.8 47.2 5.6 84 122 A K H 3< S+ 0 0 1 -4,-1.7 -1,-0.2 -3,-0.3 6,-0.2 0.775 102.2 50.6 -65.5 -23.6 87.0 47.6 6.2 85 123 A K H << S+ 0 0 13 -4,-0.8 3,-0.3 -3,-0.7 -1,-0.2 0.731 107.9 53.1 -83.1 -22.6 87.2 44.2 8.1 86 124 A Q H < S+ 0 0 121 -4,-0.8 2,-0.4 -3,-0.4 -2,-0.2 0.835 123.3 25.5 -78.7 -35.4 90.2 45.5 10.1 87 125 A N >< - 0 0 20 -4,-2.0 3,-2.1 3,-0.1 -1,-0.3 -0.893 65.1-169.4-132.2 101.1 88.3 48.6 11.3 88 126 A R T 3 S+ 0 0 62 -2,-0.4 289,-2.7 1,-0.3 -1,-0.1 0.629 89.8 60.2 -65.0 -12.5 84.6 48.3 11.3 89 127 A N T 3 S+ 0 0 13 287,-0.2 2,-0.7 -58,-0.1 -1,-0.3 0.370 82.2 102.1 -95.0 4.9 84.4 52.0 11.9 90 128 A L < - 0 0 0 -3,-2.1 2,-0.4 -6,-0.2 -57,-0.2 -0.801 54.0-167.9 -92.2 115.0 86.2 52.7 8.6 91 129 A K E -e 33 0C 5 -59,-2.9 -57,-2.5 -2,-0.7 2,-0.5 -0.836 6.0-155.3-102.0 139.9 83.9 53.9 5.8 92 130 A V E -e 34 0C 2 -2,-0.4 40,-3.2 -59,-0.2 41,-0.7 -0.970 12.3-171.1-117.5 119.1 85.2 54.0 2.2 93 131 A L E -eg 35 133C 0 -59,-2.9 -57,-3.0 -2,-0.5 2,-0.6 -0.804 24.9-123.3-108.9 147.8 83.4 56.4 -0.2 94 132 A L E -eg 36 134C 0 39,-2.1 41,-2.9 -2,-0.3 2,-0.6 -0.813 26.6-144.3 -87.9 125.9 83.9 56.7 -3.9 95 133 A S E -eg 37 135C 0 -59,-2.9 -56,-2.3 -2,-0.6 -57,-0.6 -0.846 14.4-161.5 -95.8 122.5 84.8 60.4 -4.7 96 134 A I E +eg 39 136C 0 39,-3.4 41,-3.2 -2,-0.6 2,-0.5 -0.890 55.4 4.4-108.1 127.0 83.4 61.6 -8.0 97 135 A G E + g 0 137C 1 -58,-2.5 4,-0.4 -2,-0.5 41,-0.2 -0.908 61.2 175.5 112.3-125.9 84.7 64.6 -9.7 98 136 A G > - 0 0 1 39,-2.6 4,-1.7 -2,-0.5 41,-0.4 -0.281 57.2 -55.6 99.6 171.9 87.8 66.5 -8.6 99 137 A W T 4 S+ 0 0 179 1,-0.2 3,-0.2 2,-0.2 -1,-0.2 0.909 133.6 42.9 -55.3 -49.4 89.7 69.4 -10.1 100 138 A T T 4 S+ 0 0 118 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.883 120.1 39.0 -66.9 -41.3 90.3 67.8 -13.5 101 139 A Y T >4 S+ 0 0 58 -4,-0.4 3,-2.2 1,-0.2 4,-0.2 0.577 86.0 97.6 -90.1 -7.1 86.9 66.2 -14.1 102 140 A S G >X + 0 0 4 -4,-1.7 3,-1.8 1,-0.3 4,-0.5 0.735 67.3 72.0 -55.5 -28.5 84.7 69.0 -12.8 103 141 A P G 34 S+ 0 0 96 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.720 91.3 63.8 -61.6 -15.0 84.0 70.5 -16.2 104 142 A N G <> S+ 0 0 38 -3,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.668 85.9 73.6 -82.7 -12.9 81.8 67.4 -16.8 105 143 A F H <> S+ 0 0 1 -3,-1.8 4,-3.0 -4,-0.2 5,-0.2 0.935 86.7 56.7 -66.5 -50.4 79.3 68.2 -14.0 106 144 A A H X S+ 0 0 24 -4,-0.5 4,-0.6 1,-0.2 -1,-0.2 0.922 114.8 37.1 -51.0 -54.5 77.3 71.1 -15.5 107 145 A P H >4 S+ 0 0 48 0, 0.0 3,-1.0 0, 0.0 4,-0.4 0.937 116.6 52.8 -67.5 -41.8 76.2 69.3 -18.6 108 146 A A H >< S+ 0 0 3 -4,-1.7 3,-0.6 1,-0.3 -2,-0.2 0.908 115.5 39.9 -58.2 -43.1 75.8 65.9 -16.8 109 147 A A H 3< S+ 0 0 1 -4,-3.0 -1,-0.3 1,-0.2 -3,-0.1 0.448 92.1 90.8 -86.5 -0.6 73.5 67.4 -14.2 110 148 A S T << S+ 0 0 63 -3,-1.0 2,-0.3 -4,-0.6 -1,-0.2 0.670 86.1 47.8 -70.8 -18.7 71.6 69.7 -16.6 111 149 A T S <> S- 0 0 70 -3,-0.6 4,-2.6 -4,-0.4 5,-0.2 -0.914 77.8-125.6-127.3 154.8 68.9 67.2 -17.4 112 150 A D H > S+ 0 0 73 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.898 113.9 51.3 -59.2 -42.2 66.6 64.9 -15.4 113 151 A A H > S+ 0 0 72 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.905 110.9 48.2 -62.1 -44.1 67.9 61.9 -17.4 114 152 A G H > S+ 0 0 4 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.911 111.9 48.7 -63.5 -44.3 71.5 62.7 -16.8 115 153 A R H X S+ 0 0 27 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.911 113.1 47.8 -64.5 -41.3 71.0 63.2 -13.0 116 154 A K H X S+ 0 0 105 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.864 112.4 48.3 -68.0 -35.4 69.1 59.9 -12.8 117 155 A N H X S+ 0 0 51 -4,-2.1 4,-2.9 2,-0.2 -69,-0.4 0.867 107.9 55.7 -72.2 -35.6 71.8 58.0 -14.8 118 156 A F H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.966 111.9 43.8 -56.6 -52.8 74.5 59.6 -12.6 119 157 A A H X S+ 0 0 2 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.911 115.2 47.6 -60.7 -45.6 72.8 58.2 -9.5 120 158 A K H X S+ 0 0 161 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.908 115.6 43.2 -64.9 -44.4 72.1 54.8 -11.1 121 159 A T H X S+ 0 0 26 -4,-2.9 4,-1.7 2,-0.2 -2,-0.2 0.878 114.2 50.6 -71.0 -37.7 75.6 54.3 -12.4 122 160 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.3 -2,-0.2 0.910 110.9 48.8 -66.8 -41.5 77.3 55.5 -9.2 123 161 A V H X S+ 0 0 8 -4,-2.3 4,-2.6 -5,-0.3 -1,-0.2 0.834 106.7 57.0 -68.0 -28.5 75.2 53.2 -7.0 124 162 A K H X S+ 0 0 93 -4,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.911 106.2 49.7 -66.5 -40.9 76.1 50.3 -9.4 125 163 A L H X S+ 0 0 27 -4,-1.7 4,-3.1 1,-0.2 5,-0.3 0.942 111.4 50.5 -61.4 -45.4 79.8 51.1 -8.6 126 164 A L H X>S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 5,-1.0 0.932 109.7 48.5 -58.0 -46.6 78.9 51.1 -4.9 127 165 A Q H <5S+ 0 0 39 -4,-2.6 -1,-0.2 1,-0.2 256,-0.2 0.781 120.0 38.3 -68.9 -24.0 77.1 47.8 -5.0 128 166 A D H <5S+ 0 0 6 -4,-1.5 258,-0.3 -3,-0.2 -2,-0.2 0.869 120.8 39.2 -90.5 -44.3 79.9 46.1 -6.9 129 167 A L H <5S- 0 0 7 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.519 107.0-112.2 -88.8 -9.6 83.1 47.6 -5.4 130 168 A G T <5 + 0 0 3 -4,-1.5 -38,-0.2 -5,-0.3 2,-0.2 0.852 53.5 163.1 84.6 36.5 82.0 47.7 -1.7 131 169 A F < - 0 0 4 -5,-1.0 -38,-0.2 -6,-0.2 -1,-0.2 -0.491 38.0-146.7 -87.8 158.8 81.7 51.4 -0.9 132 170 A D S S- 0 0 2 -40,-3.2 43,-2.3 1,-0.2 2,-0.3 0.400 74.5 -36.4 -98.5 -2.3 79.9 52.9 2.1 133 171 A G E -gh 93 175C 0 -41,-0.7 -39,-2.1 41,-0.3 2,-0.4 -0.985 63.4 -86.4 168.5-172.2 78.8 55.9 0.2 134 172 A L E -gh 94 176C 0 41,-2.3 43,-2.1 -2,-0.3 2,-0.4 -0.974 19.3-159.6-132.5 141.6 79.6 58.6 -2.4 135 173 A D E -gh 95 177C 0 -41,-2.9 -39,-3.4 -2,-0.4 2,-0.6 -0.982 12.6-153.2-121.1 127.8 81.4 61.9 -2.2 136 174 A I E -gh 96 178C 0 41,-2.6 43,-1.2 -2,-0.4 2,-0.7 -0.921 9.1-172.2-110.4 122.2 80.8 64.5 -4.9 137 175 A D E +g 97 0C 2 -41,-3.2 -39,-2.6 -2,-0.6 2,-0.7 -0.832 11.3 168.6-116.3 91.1 83.5 67.0 -5.7 138 176 A W - 0 0 9 -2,-0.7 2,-0.6 41,-0.4 -39,-0.1 -0.908 25.1-147.5-107.9 108.8 82.3 69.6 -8.1 139 177 A E S S- 0 0 26 -2,-0.7 -37,-0.1 -41,-0.4 -34,-0.0 -0.851 73.0 -12.7-113.0 93.3 84.7 72.6 -8.4 140 178 A Y - 0 0 55 -2,-0.6 -1,-0.3 1,-0.1 6,-0.0 0.661 43.2-147.9-153.8 158.7 82.5 74.5 -8.9 141 179 A P - 0 0 7 0, 0.0 48,-0.1 0, 0.0 49,-0.1 -0.397 29.5-163.9 -58.6 131.5 78.9 75.4 -9.7 142 180 A E + 0 0 150 1,-0.1 2,-0.3 47,-0.1 3,-0.0 0.587 58.3 9.6 -97.9 -12.6 79.3 78.6 -11.7 143 181 A N S > S- 0 0 72 1,-0.1 4,-2.5 46,-0.0 5,-0.2 -0.943 85.4 -84.7-155.7 176.7 75.7 80.0 -11.6 144 182 A D H > S+ 0 0 95 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.873 121.8 54.4 -57.9 -41.2 72.2 79.6 -10.1 145 183 A Q H > S+ 0 0 115 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.928 111.4 45.1 -59.9 -45.5 71.1 77.0 -12.6 146 184 A Q H > S+ 0 0 21 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.897 111.4 52.8 -65.7 -38.8 74.1 74.8 -11.8 147 185 A A H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 44,-0.3 0.920 111.7 47.3 -62.9 -40.3 73.6 75.4 -8.1 148 186 A N H X S+ 0 0 54 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.924 111.7 49.0 -64.9 -45.9 70.0 74.2 -8.6 149 187 A D H X S+ 0 0 8 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.850 105.6 58.6 -63.5 -34.0 71.0 71.2 -10.6 150 188 A F H X S+ 0 0 5 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.946 107.3 47.1 -61.8 -44.7 73.6 70.2 -8.0 151 189 A V H X S+ 0 0 18 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.934 112.4 49.4 -61.8 -43.3 70.8 70.0 -5.5 152 190 A L H X S+ 0 0 73 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.876 110.6 51.0 -63.2 -37.5 68.6 68.0 -7.8 153 191 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.941 108.6 50.9 -64.7 -46.8 71.6 65.7 -8.5 154 192 A L H X S+ 0 0 0 -4,-2.6 4,-3.2 1,-0.2 -2,-0.2 0.903 109.3 51.0 -58.2 -41.5 72.2 65.1 -4.8 155 193 A K H X S+ 0 0 110 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.926 109.2 50.7 -62.9 -43.2 68.5 64.3 -4.2 156 194 A E H X S+ 0 0 43 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.910 113.5 45.1 -61.2 -43.3 68.6 61.8 -7.0 157 195 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.939 111.3 52.4 -66.1 -47.0 71.8 60.1 -5.5 158 196 A R H X S+ 0 0 21 -4,-3.2 4,-2.1 1,-0.2 -2,-0.2 0.919 111.7 47.6 -54.8 -44.6 70.3 60.2 -2.0 159 197 A T H X S+ 0 0 62 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.907 111.4 48.9 -64.7 -41.9 67.2 58.4 -3.3 160 198 A A H X S+ 0 0 23 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.892 110.1 51.9 -67.5 -38.3 69.1 55.8 -5.3 161 199 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.930 110.8 48.1 -63.4 -43.6 71.3 55.0 -2.3 162 200 A D H X S+ 0 0 75 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.914 112.0 48.8 -64.8 -40.5 68.2 54.5 -0.1 163 201 A S H X S+ 0 0 75 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.923 111.2 49.1 -64.1 -45.4 66.5 52.3 -2.6 164 202 A Y H X S+ 0 0 15 -4,-2.5 4,-3.1 1,-0.2 5,-0.3 0.924 113.6 48.5 -59.2 -43.5 69.6 50.1 -3.1 165 203 A S H X S+ 0 0 3 -4,-2.3 4,-2.6 -5,-0.2 6,-1.9 0.915 106.9 53.0 -65.0 -44.1 69.9 49.8 0.7 166 204 A A H < S+ 0 0 79 -4,-2.6 -1,-0.2 4,-0.2 4,-0.2 0.894 119.7 37.9 -58.8 -35.3 66.3 48.9 1.3 167 205 A A H < S+ 0 0 73 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.841 136.1 11.5 -85.2 -36.0 66.7 46.1 -1.2 168 206 A N H < S+ 0 0 49 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.345 125.0 45.3-130.0 7.2 70.3 44.9 -0.5 169 207 A A S >< S- 0 0 16 -4,-2.6 3,-2.2 -5,-0.3 -3,-0.2 0.167 98.6-111.6-138.1 20.5 71.6 46.3 2.7 170 208 A G T 3 S- 0 0 81 -5,-0.3 -4,-0.2 1,-0.3 -5,-0.1 0.809 81.3 -52.9 53.8 31.8 68.8 45.9 5.2 171 209 A G T 3 S+ 0 0 50 -6,-1.9 -1,-0.3 1,-0.2 -5,-0.2 0.523 84.8 170.6 84.3 2.7 68.4 49.7 5.4 172 210 A Q < - 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0 0 3 -289,-2.9 2,-0.5 -293,-0.2 -286,-0.1 -0.167 25.2 -99.2 -80.1-177.9 85.3 14.4 20.1 773 416 B E + 0 0 24 1,-0.1 -1,-0.1 -248,-0.1 -294,-0.0 -0.915 38.4 167.8-107.3 128.2 88.1 16.6 18.9 774 417 B L + 0 0 37 -2,-0.5 2,-0.6 1,-0.0 13,-0.2 0.609 54.7 85.9-110.5 -18.7 87.6 20.4 18.9 775 418 B D + 0 0 89 -211,-0.1 10,-0.1 11,-0.1 11,-0.1 -0.753 38.6 163.6 -93.6 123.0 91.2 21.6 18.4 776 419 B Y > + 0 0 0 -2,-0.6 3,-1.3 9,-0.3 11,-0.1 -0.696 5.9 171.2-134.4 76.5 92.4 21.9 14.8 777 420 B P T 3 S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.628 75.9 47.4 -64.2 -20.2 95.6 24.1 15.1 778 421 B V T 3 S+ 0 0 57 -256,-0.2 2,-0.2 -215,-0.1 -256,-0.1 0.178 79.1 132.1-108.7 17.2 96.8 23.6 11.5 779 422 B S < - 0 0 2 -3,-1.3 -256,-0.2 1,-0.2 6,-0.1 -0.496 57.5-140.0 -69.4 134.3 93.5 24.3 9.8 780 423 B Q S S+ 0 0 85 -2,-0.2 2,-0.7 4,-0.0 -314,-0.3 0.664 83.3 88.2 -68.2 -15.3 93.8 26.7 7.0 781 424 B Y > - 0 0 27 -258,-0.3 4,-2.8 1,-0.2 5,-0.2 -0.775 66.4-157.2 -93.0 117.8 90.5 28.2 8.1 782 425 B D H > S+ 0 0 42 -316,-2.3 4,-1.8 -2,-0.7 6,-0.2 0.895 90.2 50.7 -56.4 -47.6 90.9 31.0 10.7 783 426 B N H 4>S+ 0 0 13 -317,-0.5 5,-2.9 1,-0.2 6,-0.4 0.918 116.5 39.2 -61.9 -43.1 87.4 30.6 12.2 784 427 B L H >45S+ 0 0 0 3,-0.2 3,-2.2 1,-0.2 -8,-0.3 0.899 112.2 56.4 -73.7 -40.5 87.6 26.9 12.7 785 428 B R H 3<5S+ 0 0 73 -4,-2.8 -9,-0.3 1,-0.3 -1,-0.2 0.861 108.1 51.1 -58.5 -32.9 91.2 26.9 13.8 786 429 B N T 3<5S- 0 0 97 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.192 127.2 -98.2 -90.3 15.0 90.1 29.4 16.5 787 430 B G T < 5 - 0 0 16 -3,-2.2 -3,-0.2 -13,-0.2 -2,-0.1 0.674 59.5 -80.8 80.6 17.4 87.2 27.2 17.8 788 431 B M < 0 0 5 -5,-2.9 -1,-0.1 -6,-0.2 -4,-0.1 0.967 360.0 360.0 51.8 67.5 84.4 28.9 15.9 789 432 B Q 0 0 185 -6,-0.4 -1,-0.1 -3,-0.1 -2,-0.1 -0.366 360.0 360.0 -78.1 360.0 83.8 31.9 18.2