==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-OCT-04 1W9P . COMPND 2 MOLECULE: CHITINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS; . AUTHOR F.V.RAO,D.R.HOUSTON,R.G.BOOT,J.M.F.G.AERTS,M.HODKINSON, . 789 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29797.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 561 71.1 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 6.8 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 . 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 . 60 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 24.2 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 4 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 0 127 0, 0.0 2,-0.3 0, 0.0 374,-0.2 0.000 360.0 360.0 360.0 -38.1 76.5 54.1 17.6 2 40 A S B -A 374 0A 64 372,-2.0 372,-2.6 2,-0.0 2,-0.1 -0.991 360.0-108.6-164.9 154.9 77.5 57.7 18.5 3 41 A S + 0 0 113 -2,-0.3 2,-0.3 370,-0.2 372,-0.0 -0.363 54.2 114.7 -79.0 161.8 78.3 61.2 17.3 4 42 A G - 0 0 30 248,-0.1 368,-0.2 369,-0.1 369,-0.1 -0.976 61.1 -33.2 164.1-170.9 81.8 62.6 17.4 5 43 A Y B -b 372 0B 41 366,-1.9 368,-3.1 -2,-0.3 2,-0.3 -0.380 49.2-138.5 -75.5 153.5 84.6 63.9 15.3 6 44 A R E -c 342 0C 22 335,-1.7 337,-2.4 366,-0.2 2,-0.5 -0.820 4.8-156.3-110.1 150.3 85.4 62.5 11.8 7 45 A S E +c 343 0C 2 -2,-0.3 25,-3.1 335,-0.2 26,-2.2 -0.946 25.5 179.2-129.6 105.0 89.0 61.8 10.6 8 46 A V E +cd 344 33C 0 335,-2.9 337,-1.7 -2,-0.5 2,-0.4 -0.879 10.1 177.3-116.9 137.9 88.8 61.9 6.8 9 47 A V E -cd 345 34C 0 24,-2.0 26,-2.8 -2,-0.4 2,-0.4 -0.999 25.4-129.6-142.4 145.0 91.5 61.5 4.2 10 48 A Y E - d 0 35C 0 335,-2.1 338,-3.0 -2,-0.4 2,-0.6 -0.776 16.5-165.1 -89.1 131.7 91.7 61.4 0.4 11 49 A F E - d 0 36C 0 24,-2.7 26,-2.6 -2,-0.4 2,-0.4 -0.987 12.8-151.5-114.1 118.0 93.5 58.4 -1.1 12 50 A V E > - d 0 37C 0 -2,-0.6 3,-2.2 24,-0.2 4,-0.2 -0.784 12.0-137.2 -93.3 131.7 94.3 59.2 -4.8 13 51 A N G > S+ 0 0 8 24,-3.1 3,-0.8 -2,-0.4 25,-0.1 0.719 101.8 62.0 -65.3 -15.7 94.4 56.1 -7.0 14 52 A W G > S+ 0 0 68 23,-0.3 3,-1.7 1,-0.2 5,-0.4 0.513 79.2 88.9 -84.3 -1.0 97.5 57.4 -8.8 15 53 A A G < S+ 0 0 0 -3,-2.2 6,-2.7 1,-0.3 -1,-0.2 0.735 73.9 69.9 -65.8 -20.0 99.4 57.3 -5.5 16 54 A I G < S+ 0 0 10 -3,-0.8 -1,-0.3 4,-0.2 -2,-0.1 0.606 97.0 56.3 -73.6 -10.4 100.4 53.7 -6.2 17 55 A Y S X S- 0 0 99 -3,-1.7 3,-1.7 4,-0.1 -2,-0.1 0.685 124.3 -6.0 -89.0-110.6 102.7 54.9 -9.0 18 56 A G T 3 S+ 0 0 53 1,-0.3 -3,-0.1 -4,-0.2 -2,-0.1 0.866 134.7 54.4 -54.3 -41.4 105.5 57.4 -8.4 19 57 A R T 3 S- 0 0 43 -5,-0.4 -1,-0.3 2,-0.1 -3,-0.1 0.639 94.8-146.2 -69.0 -14.4 104.4 58.1 -4.8 20 58 A N < + 0 0 123 -3,-1.7 2,-0.5 1,-0.2 -4,-0.2 0.871 47.7 143.7 49.2 45.5 104.6 54.3 -4.1 21 59 A H - 0 0 18 -6,-2.7 -1,-0.2 -7,-0.1 -2,-0.1 -0.967 25.3-179.6-121.5 126.1 101.7 54.6 -1.7 22 60 A N > - 0 0 16 -2,-0.5 3,-2.4 -3,-0.1 4,-0.4 -0.786 44.1-100.3-123.1 164.3 99.1 51.9 -1.4 23 61 A P G > S+ 0 0 0 0, 0.0 3,-2.2 0, 0.0 -1,-0.0 0.847 117.9 66.7 -51.7 -36.0 95.9 51.3 0.7 24 62 A Q G 3 S+ 0 0 80 1,-0.3 4,-0.1 3,-0.1 -3,-0.0 0.706 94.7 60.2 -58.3 -20.5 97.8 49.1 3.1 25 63 A D G < S+ 0 0 94 -3,-2.4 -1,-0.3 2,-0.1 -4,-0.0 0.593 78.5 114.8 -83.5 -12.5 99.8 52.2 4.1 26 64 A L S < S- 0 0 10 -3,-2.2 2,-2.2 -4,-0.4 3,-0.2 -0.310 74.6-124.8 -63.2 140.2 96.7 54.0 5.3 27 65 A P > + 0 0 27 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.429 44.0 168.8 -82.0 65.5 96.6 54.8 9.1 28 66 A V G > + 0 0 16 -2,-2.2 3,-1.1 1,-0.3 -2,-0.0 0.730 65.8 60.8 -56.6 -27.8 93.2 53.0 9.3 29 67 A E G 3 S+ 0 0 109 1,-0.2 -1,-0.3 -3,-0.2 -3,-0.0 0.728 108.6 46.5 -74.3 -13.8 93.0 52.9 13.1 30 68 A R G < S+ 0 0 87 -3,-2.2 2,-0.3 338,-0.0 -1,-0.2 0.179 104.0 76.7-109.7 16.4 93.2 56.7 13.1 31 69 A L < - 0 0 0 -3,-1.1 -23,-0.2 1,-0.1 3,-0.1 -0.912 45.4-174.2-127.4 153.7 90.6 57.3 10.4 32 70 A T S S+ 0 0 0 -25,-3.1 59,-2.7 -2,-0.3 2,-0.3 0.593 81.0 27.0-111.8 -25.8 86.8 57.2 10.1 33 71 A H E -de 8 91C 0 -26,-2.2 -24,-2.0 57,-0.2 2,-0.5 -0.994 54.0-167.0-145.5 136.1 86.6 57.8 6.3 34 72 A V E -de 9 92C 0 57,-2.4 59,-3.0 -2,-0.3 2,-0.6 -0.977 14.7-154.2-117.5 129.2 88.8 57.3 3.3 35 73 A L E -de 10 93C 0 -26,-2.8 -24,-2.7 -2,-0.5 2,-0.7 -0.939 11.0-147.0-107.2 114.5 87.7 59.1 0.1 36 74 A Y E -de 11 94C 1 57,-3.3 59,-3.0 -2,-0.6 2,-0.3 -0.729 29.7-116.3 -87.2 112.0 88.9 57.1 -3.0 37 75 A A E +de 12 95C 0 -26,-2.6 -24,-3.1 -2,-0.7 -23,-0.3 -0.816 59.4 1.8-108.6 141.9 89.7 59.6 -5.8 38 76 A F E + 0 0 7 57,-0.6 13,-0.5 -2,-0.3 2,-0.3 0.591 36.7 168.4-137.7 145.7 88.6 60.1 -8.5 39 77 A A E -Fe 50 96C 0 56,-2.3 58,-2.5 -3,-0.2 11,-0.2 -0.663 34.3-137.9 -90.1 154.6 85.8 58.7 -10.7 40 78 A N E -F 49 0C 14 9,-2.9 9,-2.2 -2,-0.3 2,-0.4 -0.524 7.0-133.7-105.7 177.5 85.0 60.7 -13.8 41 79 A V E -F 48 0C 1 7,-0.2 7,-0.2 60,-0.2 6,-0.1 -1.000 13.2-127.0-136.8 134.0 81.6 61.6 -15.3 42 80 A R > - 0 0 96 5,-2.7 4,-2.9 -2,-0.4 3,-0.3 -0.707 18.7-150.2 -80.6 119.0 80.5 61.5 -18.9 43 81 A P T 4 S+ 0 0 39 0, 0.0 -1,-0.2 0, 0.0 71,-0.0 0.843 91.5 47.0 -59.2 -35.4 79.1 65.0 -19.8 44 82 A E T 4 S+ 0 0 173 1,-0.1 70,-0.1 3,-0.1 -2,-0.0 0.782 128.7 19.6 -80.7 -25.9 76.6 63.7 -22.4 45 83 A T T 4 S- 0 0 66 -3,-0.3 72,-0.2 2,-0.1 -1,-0.1 0.598 92.2-123.9-118.4 -18.4 75.1 60.9 -20.4 46 84 A G < + 0 0 0 -4,-2.9 2,-0.2 1,-0.3 75,-0.1 0.476 52.9 159.4 85.1 1.4 75.9 61.5 -16.7 47 85 A E - 0 0 70 -5,-0.2 -5,-2.7 -6,-0.1 2,-0.5 -0.395 32.4-147.2 -63.1 127.7 77.6 58.1 -16.4 48 86 A V E +F 41 0C 3 69,-0.4 2,-0.3 70,-0.2 -7,-0.2 -0.825 29.4 169.4 -93.8 131.8 80.0 58.0 -13.5 49 87 A Y E -F 40 0C 54 -9,-2.2 -9,-2.9 -2,-0.5 2,-0.3 -0.982 37.2-107.0-146.4 157.2 83.0 55.7 -14.2 50 88 A M E -F 39 0C 40 -2,-0.3 3,-0.2 -11,-0.2 -11,-0.1 -0.637 23.5-157.9 -83.4 140.9 86.4 54.6 -12.9 51 89 A T S S+ 0 0 53 -13,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.623 76.3 42.1 -96.8 -15.5 89.4 55.9 -14.9 52 90 A D > + 0 0 37 1,-0.1 4,-2.8 2,-0.1 5,-0.2 -0.761 56.3 178.4-135.8 86.0 92.3 53.5 -14.1 53 91 A S H >>S+ 0 0 61 -2,-0.3 4,-2.7 1,-0.2 5,-1.5 0.842 81.7 56.7 -60.5 -32.2 91.2 49.9 -14.1 54 92 A W H >>S+ 0 0 110 3,-0.2 5,-2.8 1,-0.2 4,-0.8 0.975 113.5 38.6 -64.0 -51.0 94.7 48.7 -13.4 55 93 A A H 45S+ 0 0 0 3,-0.2 21,-2.8 1,-0.2 22,-0.2 0.911 123.0 43.4 -64.3 -42.6 95.0 50.7 -10.2 56 94 A D H <5S- 0 0 2 -4,-2.8 21,-2.3 19,-0.2 22,-0.4 0.951 137.2 -7.5 -71.4 -49.7 91.4 50.1 -9.2 57 95 A I H <5S+ 0 0 41 -4,-2.7 17,-2.4 -5,-0.2 18,-0.2 0.525 123.5 54.9-131.4 -3.8 90.8 46.4 -9.8 58 96 A E T << + 0 0 84 -5,-1.5 -4,-0.2 -4,-0.8 -3,-0.2 0.782 67.6 107.3-105.4 -31.9 93.7 44.7 -11.7 59 97 A K < - 0 0 33 -5,-2.8 16,-2.8 -6,-0.2 2,-0.7 -0.238 59.6-142.9 -53.6 131.6 97.0 45.3 -9.8 60 98 A H - 0 0 45 14,-0.2 -1,-0.1 4,-0.0 3,-0.1 -0.878 15.4-168.9-102.4 116.1 98.1 42.1 -8.0 61 99 A Y > - 0 0 16 -2,-0.7 3,-2.4 1,-0.1 14,-0.0 -0.568 48.4 -75.8 -92.0 163.0 99.7 42.6 -4.6 62 100 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.394 127.9 41.9 -58.9 136.2 101.4 39.7 -3.0 63 101 A G T 3 S+ 0 0 76 1,-0.3 2,-0.6 -3,-0.1 -3,-0.0 0.251 87.9 113.9 108.4 -11.6 98.5 37.5 -1.8 64 102 A D < - 0 0 11 -3,-2.4 -1,-0.3 2,-0.0 2,-0.1 -0.853 64.6-131.8 -98.1 120.3 96.5 38.0 -5.0 65 103 A S - 0 0 30 -2,-0.6 -4,-0.1 1,-0.1 -1,-0.0 -0.376 15.8-165.0 -72.0 144.1 96.1 34.9 -7.0 66 104 A W S S+ 0 0 210 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.591 90.8 43.4 -98.2 -17.0 96.7 34.8 -10.8 67 105 A S S S+ 0 0 100 2,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.622 76.2 118.2-105.8 -16.8 94.9 31.5 -11.2 68 106 A D - 0 0 106 1,-0.1 4,-0.2 0, 0.0 2,-0.1 -0.280 60.5-131.6 -54.4 132.7 91.7 31.7 -9.2 69 107 A T + 0 0 134 2,-0.1 2,-0.2 0, 0.0 -1,-0.1 -0.339 60.0 56.3 -83.8 168.3 88.7 31.4 -11.4 70 108 A G S S- 0 0 53 -2,-0.1 2,-1.0 2,-0.1 316,-0.1 -0.451 98.9 -53.9 105.0 179.1 85.7 33.7 -11.5 71 109 A N S S+ 0 0 73 314,-0.2 316,-1.9 -2,-0.2 317,-0.4 -0.817 71.3 177.3 -98.7 93.1 85.2 37.4 -11.9 72 110 A N - 0 0 30 -2,-1.0 2,-0.4 314,-0.2 -2,-0.1 -0.770 26.0-142.6-108.9 146.1 87.5 38.8 -9.2 73 111 A V + 0 0 0 -2,-0.3 -15,-0.1 1,-0.1 2,-0.1 -0.867 30.3 153.2-104.5 134.1 88.5 42.3 -8.1 74 112 A Y > + 0 0 18 -17,-2.4 4,-2.0 -2,-0.4 3,-0.3 -0.062 33.9 78.7-125.0-131.2 92.1 43.0 -7.0 75 113 A G H > S- 0 0 0 -16,-2.8 4,-1.4 -18,-0.2 -19,-0.2 -0.036 110.8 -34.0 55.4-158.1 93.9 46.4 -7.2 76 114 A C H > S+ 0 0 0 -21,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.838 134.9 64.4 -65.6 -32.2 93.3 49.1 -4.6 77 115 A I H > S+ 0 0 2 -21,-2.3 4,-2.3 -3,-0.3 -1,-0.2 0.917 101.1 47.3 -59.7 -47.4 89.6 48.1 -4.2 78 116 A K H X S+ 0 0 18 -4,-2.0 4,-2.3 -22,-0.4 -1,-0.2 0.923 113.0 50.3 -60.9 -44.2 90.4 44.6 -2.8 79 117 A Q H X S+ 0 0 20 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.885 109.3 50.6 -62.2 -38.9 92.8 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 0.916 109.1 51.5 -65.8 -40.8 90.4 48.8 0.8 81 119 A Y H X S+ 0 0 2 -4,-2.3 4,-1.0 1,-0.2 3,-0.3 0.938 108.5 51.7 -61.5 -44.8 87.7 46.1 1.4 82 120 A L H >X S+ 0 0 36 -4,-2.3 4,-1.0 1,-0.2 3,-0.7 0.883 106.9 53.3 -59.7 -37.8 90.2 44.1 3.5 83 121 A L H 3X S+ 0 0 22 -4,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.840 100.3 62.0 -65.8 -32.3 90.9 47.2 5.6 84 122 A K H 3< S+ 0 0 1 -4,-1.7 6,-0.3 -3,-0.3 -1,-0.2 0.807 102.3 51.1 -63.6 -27.6 87.2 47.6 6.2 85 123 A K H << S+ 0 0 12 -4,-1.0 3,-0.3 -3,-0.7 -1,-0.2 0.793 107.8 53.2 -77.1 -28.1 87.3 44.2 7.9 86 124 A Q H < S+ 0 0 122 -4,-1.0 2,-0.4 1,-0.3 -2,-0.2 0.834 122.5 25.9 -74.3 -35.1 90.2 45.4 10.1 87 125 A N >< - 0 0 23 -4,-1.9 3,-2.2 3,-0.1 -1,-0.3 -0.886 65.8-168.0-133.0 101.3 88.5 48.5 11.3 88 126 A R T 3 S+ 0 0 62 -2,-0.4 289,-2.9 -3,-0.3 -1,-0.1 0.611 88.8 60.3 -64.7 -11.6 84.7 48.3 11.3 89 127 A N T 3 S+ 0 0 14 287,-0.2 2,-0.7 -58,-0.1 -1,-0.3 0.335 82.0 101.4 -96.8 6.6 84.5 52.0 11.9 90 128 A L < - 0 0 0 -3,-2.2 2,-0.4 -6,-0.3 -57,-0.2 -0.835 54.5-167.5 -95.3 114.4 86.3 52.8 8.7 91 129 A K E -e 33 0C 6 -59,-2.7 -57,-2.4 -2,-0.7 2,-0.5 -0.815 6.1-155.0 -99.9 140.5 84.0 53.9 5.8 92 130 A V E -e 34 0C 2 -2,-0.4 40,-3.4 -59,-0.2 41,-0.6 -0.972 13.4-171.9-118.2 119.7 85.4 54.0 2.3 93 131 A L E -eg 35 133C 0 -59,-3.0 -57,-3.3 -2,-0.5 2,-0.5 -0.815 24.8-123.4-111.2 149.7 83.6 56.4 -0.1 94 132 A L E -eg 36 134C 0 39,-2.0 41,-2.9 -2,-0.3 2,-0.5 -0.819 26.4-146.1 -88.7 125.8 84.1 56.8 -3.9 95 133 A S E -eg 37 135C 0 -59,-3.0 -56,-2.3 -2,-0.5 -57,-0.6 -0.848 12.0-160.1 -98.1 126.5 85.0 60.4 -4.6 96 134 A I E +eg 39 136C 0 39,-3.4 41,-3.3 -2,-0.5 2,-0.5 -0.908 55.7 7.4-108.0 126.8 83.6 61.7 -7.9 97 135 A G E + g 0 137C 1 -58,-2.5 4,-0.5 -2,-0.5 41,-0.2 -0.925 56.3 179.3 117.5-124.6 85.0 64.7 -9.6 98 136 A G > - 0 0 0 39,-2.6 4,-1.6 -2,-0.5 41,-0.3 -0.183 58.1 -64.0 95.7 166.0 88.1 66.6 -8.6 99 137 A W T 4 S+ 0 0 137 1,-0.2 -1,-0.2 2,-0.2 3,-0.1 0.879 132.2 48.2 -56.6 -43.4 89.7 69.6 -10.3 100 138 A T T 4 S+ 0 0 82 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.897 118.7 36.7 -67.1 -42.0 90.5 67.8 -13.6 101 139 A Y T >4 S+ 0 0 57 -4,-0.5 3,-2.1 1,-0.2 4,-0.3 0.577 89.3 96.1 -88.5 -9.9 87.1 66.1 -14.1 102 140 A S G >X + 0 0 5 -4,-1.6 3,-1.6 1,-0.3 4,-0.6 0.716 66.9 72.8 -56.1 -26.4 84.9 68.9 -12.8 103 141 A P G 34 S+ 0 0 95 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 0.743 92.0 61.9 -62.5 -16.0 84.2 70.5 -16.2 104 142 A N G <> S+ 0 0 37 -3,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.671 86.6 73.7 -82.3 -15.7 82.0 67.4 -16.8 105 143 A F H <> S+ 0 0 1 -3,-1.6 4,-2.9 -4,-0.3 5,-0.2 0.927 88.2 56.1 -63.7 -50.3 79.5 68.1 -13.9 106 144 A A H X S+ 0 0 23 -4,-0.6 4,-0.8 1,-0.2 -1,-0.2 0.933 114.4 37.7 -52.0 -55.4 77.6 71.1 -15.4 107 145 A P H >4 S+ 0 0 46 0, 0.0 3,-0.8 0, 0.0 4,-0.3 0.934 116.6 52.5 -65.5 -41.2 76.5 69.2 -18.6 108 146 A A H >< S+ 0 0 2 -4,-1.8 3,-0.6 1,-0.2 -2,-0.2 0.907 114.8 40.7 -59.1 -43.1 75.9 65.9 -16.8 109 147 A A H 3< S+ 0 0 1 -4,-2.9 -1,-0.2 1,-0.2 -3,-0.1 0.497 92.5 89.0 -84.8 -4.4 73.7 67.4 -14.1 110 148 A S T << S+ 0 0 63 -3,-0.8 2,-0.3 -4,-0.8 -1,-0.2 0.638 86.7 48.7 -69.8 -17.5 71.8 69.7 -16.5 111 149 A T S <> S- 0 0 71 -3,-0.6 4,-2.5 -4,-0.3 5,-0.2 -0.928 78.1-125.2-127.9 153.8 69.1 67.2 -17.4 112 150 A D H > S+ 0 0 75 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.909 113.9 49.3 -57.2 -45.4 66.8 64.9 -15.5 113 151 A A H > S+ 0 0 70 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.907 110.9 49.9 -62.5 -43.5 68.1 61.8 -17.4 114 152 A G H > S+ 0 0 5 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.907 111.9 47.7 -62.3 -42.8 71.7 62.8 -16.8 115 153 A R H X S+ 0 0 27 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.913 113.4 47.7 -65.8 -42.2 71.2 63.2 -13.1 116 154 A K H X S+ 0 0 101 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.866 112.8 48.0 -67.6 -34.7 69.3 59.9 -12.8 117 155 A N H X S+ 0 0 51 -4,-2.3 4,-2.8 2,-0.2 -69,-0.4 0.834 108.1 56.0 -74.3 -31.6 72.0 58.1 -14.8 118 156 A F H X S+ 0 0 1 -4,-2.0 4,-2.2 -5,-0.2 -70,-0.2 0.958 112.0 43.0 -61.5 -50.7 74.7 59.7 -12.6 119 157 A A H X S+ 0 0 2 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.921 115.6 48.8 -61.3 -46.0 73.0 58.2 -9.5 120 158 A K H X S+ 0 0 159 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.922 114.7 42.7 -61.8 -47.5 72.3 54.9 -11.1 121 159 A T H X S+ 0 0 25 -4,-2.8 4,-1.7 2,-0.2 -1,-0.2 0.856 114.1 51.3 -70.8 -34.7 75.8 54.3 -12.4 122 160 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.910 110.0 49.2 -68.3 -42.1 77.5 55.6 -9.2 123 161 A V H X S+ 0 0 10 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.844 106.5 56.9 -67.0 -29.8 75.4 53.2 -7.1 124 162 A K H X S+ 0 0 93 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.926 107.3 48.5 -65.6 -41.7 76.3 50.4 -9.4 125 163 A L H X S+ 0 0 28 -4,-1.7 4,-3.1 1,-0.2 5,-0.2 0.931 111.7 50.7 -62.4 -43.4 80.0 51.1 -8.7 126 164 A L H X>S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 5,-1.2 0.922 110.2 48.0 -60.0 -44.9 79.2 51.2 -5.0 127 165 A Q H <5S+ 0 0 38 -4,-2.6 256,-0.2 1,-0.2 -1,-0.2 0.771 119.7 38.9 -70.0 -25.0 77.4 47.8 -5.0 128 166 A D H <5S+ 0 0 6 -4,-1.6 258,-0.3 256,-0.2 -2,-0.2 0.870 120.6 40.4 -89.3 -42.9 80.2 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 0.464 107.0-112.3 -90.9 -3.6 83.3 47.7 -5.3 130 168 A G T <5 + 0 0 3 -4,-1.3 -38,-0.2 -5,-0.2 2,-0.2 0.856 53.3 164.2 79.9 36.7 82.2 47.7 -1.7 131 169 A F < - 0 0 2 -5,-1.2 -38,-0.2 -6,-0.2 -1,-0.2 -0.532 37.4-148.4 -88.5 155.9 81.9 51.4 -0.9 132 170 A D S S- 0 0 3 -40,-3.4 43,-2.5 1,-0.2 2,-0.3 0.391 73.5 -39.2 -98.6 -0.9 80.1 52.9 2.1 133 171 A G E -gh 93 175C 0 -41,-0.6 -39,-2.0 41,-0.3 2,-0.4 -0.987 63.7 -83.4 166.6-169.8 79.0 56.0 0.2 134 172 A L E -gh 94 176C 0 41,-2.6 43,-2.3 -2,-0.3 2,-0.4 -0.981 18.7-158.5-134.6 141.0 79.8 58.7 -2.3 135 173 A D E -gh 95 177C 0 -41,-2.9 -39,-3.4 -2,-0.4 2,-0.6 -0.970 12.2-152.9-117.3 129.5 81.7 62.0 -2.2 136 174 A I E -gh 96 178C 0 41,-2.5 43,-1.9 -2,-0.4 2,-0.7 -0.926 9.8-173.7-108.1 121.0 81.0 64.6 -4.9 137 175 A D E +g 97 0C 2 -41,-3.3 -39,-2.6 -2,-0.6 2,-0.7 -0.801 11.4 169.5-116.4 87.4 83.9 67.0 -5.6 138 176 A W - 0 0 9 -2,-0.7 2,-0.6 41,-0.4 -39,-0.1 -0.880 24.4-148.0-105.0 108.7 82.6 69.6 -8.0 139 177 A E S S- 0 0 49 -2,-0.7 -37,-0.1 -41,-0.3 3,-0.0 -0.840 72.5 -13.4-115.6 92.2 85.0 72.5 -8.4 140 178 A Y - 0 0 82 -2,-0.6 -1,-0.3 1,-0.1 6,-0.0 0.653 43.8-147.7-152.7 157.6 82.9 74.5 -8.9 141 179 A P - 0 0 6 0, 0.0 48,-0.1 0, 0.0 49,-0.1 -0.395 29.4-164.3 -57.4 131.6 79.3 75.3 -9.7 142 180 A E + 0 0 149 1,-0.1 2,-0.3 47,-0.1 48,-0.0 0.651 57.5 8.7 -97.5 -17.7 79.6 78.6 -11.7 143 181 A N S > S- 0 0 73 1,-0.0 4,-2.2 46,-0.0 5,-0.2 -0.914 84.7 -85.4-152.0 178.4 76.1 80.0 -11.6 144 182 A D H > S+ 0 0 109 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.832 121.3 55.5 -61.7 -35.3 72.6 79.6 -10.1 145 183 A Q H > S+ 0 0 114 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.920 110.4 45.9 -64.6 -42.5 71.5 77.0 -12.7 146 184 A Q H > S+ 0 0 19 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.895 111.7 51.7 -66.6 -38.3 74.4 74.8 -11.8 147 185 A A H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 44,-0.2 0.928 112.0 47.4 -63.4 -42.9 73.8 75.3 -8.1 148 186 A N H X S+ 0 0 59 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.933 112.5 48.2 -62.3 -46.9 70.2 74.3 -8.7 149 187 A D H X S+ 0 0 7 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.842 106.0 58.8 -64.0 -32.2 71.2 71.3 -10.7 150 188 A F H X S+ 0 0 5 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.920 105.8 48.5 -63.9 -43.3 73.7 70.3 -8.0 151 189 A V H X S+ 0 0 19 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.934 112.4 48.4 -61.7 -45.1 70.9 70.1 -5.5 152 190 A L H X S+ 0 0 57 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.864 110.6 52.0 -64.1 -35.2 68.8 68.0 -7.8 153 191 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.945 109.5 48.7 -65.5 -48.0 71.8 65.7 -8.5 154 192 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.909 110.1 51.7 -59.1 -42.1 72.4 65.2 -4.8 155 193 A K H X S+ 0 0 103 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.926 109.3 50.4 -61.0 -43.3 68.7 64.4 -4.3 156 194 A E H X S+ 0 0 38 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.890 113.2 45.4 -62.6 -39.5 68.9 61.8 -7.1 157 195 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.933 111.1 52.2 -70.4 -44.5 72.0 60.2 -5.5 158 196 A R H X S+ 0 0 21 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.930 111.2 48.8 -55.8 -45.6 70.5 60.2 -2.0 159 197 A T H X S+ 0 0 70 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.918 111.5 47.5 -62.1 -44.9 67.4 58.5 -3.4 160 198 A A H X S+ 0 0 22 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.892 110.9 51.7 -66.0 -39.4 69.3 55.8 -5.3 161 199 A L H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.918 111.1 48.3 -62.7 -42.6 71.5 55.0 -2.3 162 200 A D H X S+ 0 0 77 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.904 112.4 48.2 -64.6 -40.8 68.4 54.6 -0.1 163 201 A S H X S+ 0 0 79 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.914 110.9 50.4 -66.3 -43.1 66.7 52.3 -2.7 164 202 A Y H X S+ 0 0 12 -4,-2.7 4,-2.9 1,-0.2 5,-0.3 0.933 113.5 46.6 -59.8 -44.7 69.8 50.2 -3.1 165 203 A S H X S+ 0 0 3 -4,-2.2 4,-2.6 2,-0.2 6,-1.9 0.883 107.5 54.8 -65.3 -41.7 70.1 49.8 0.7 166 204 A A H < S+ 0 0 79 -4,-2.4 -1,-0.2 4,-0.2 -2,-0.2 0.851 119.1 36.2 -61.5 -32.8 66.4 49.0 1.2 167 205 A A H < S+ 0 0 72 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.812 136.5 13.6 -90.4 -34.2 66.9 46.2 -1.3 168 206 A N H < S+ 0 0 49 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.403 125.6 42.7-127.8 3.6 70.4 44.9 -0.6 169 207 A A S >< S- 0 0 16 -4,-2.6 3,-2.2 -5,-0.3 -3,-0.2 0.166 97.1-111.3-138.3 21.8 71.7 46.3 2.7 170 208 A G T 3 S- 0 0 82 -5,-0.3 -4,-0.2 1,-0.3 -5,-0.1 0.798 82.2 -53.1 53.9 29.6 68.8 46.1 5.2 171 209 A G T 3 S+ 0 0 51 -6,-1.9 -1,-0.3 1,-0.2 -5,-0.2 0.530 84.2 171.1 85.9 3.2 68.6 49.9 5.3 172 210 A Q < - 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0 0 3 -289,-2.9 2,-0.5 -293,-0.2 -286,-0.1 -0.152 26.0-101.1 -78.8-177.2 85.1 14.4 20.2 774 416 B E + 0 0 30 1,-0.1 -1,-0.1 -248,-0.1 -294,-0.0 -0.932 35.8 171.4-111.2 131.5 87.9 16.7 19.1 775 417 B L + 0 0 37 -2,-0.5 2,-0.6 1,-0.1 13,-0.2 0.577 55.3 86.7-111.1 -15.6 87.4 20.5 19.0 776 418 B D + 0 0 86 11,-0.1 10,-0.1 -211,-0.1 11,-0.1 -0.789 38.2 165.9 -97.4 117.5 91.0 21.7 18.4 777 419 B Y > + 0 0 0 -2,-0.6 3,-1.7 8,-0.3 11,-0.1 -0.708 6.8 174.0-126.6 76.3 92.3 21.9 14.8 778 420 B P T 3 S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.594 77.8 44.3 -58.5 -20.6 95.5 24.0 15.3 779 421 B V T 3 S+ 0 0 55 -256,-0.2 2,-0.2 -215,-0.1 -256,-0.1 0.135 79.0 134.1-115.2 20.7 96.6 23.7 11.7 780 422 B S < - 0 0 2 -3,-1.7 -256,-0.2 1,-0.1 6,-0.1 -0.514 55.3-140.6 -69.6 136.1 93.2 24.3 10.0 781 423 B Q S S+ 0 0 85 -2,-0.2 2,-0.7 4,-0.0 -314,-0.3 0.647 83.7 87.4 -71.2 -14.5 93.5 26.8 7.1 782 424 B Y > - 0 0 28 -258,-0.3 4,-2.9 1,-0.2 5,-0.2 -0.788 66.3-158.5 -93.0 115.5 90.2 28.3 8.2 783 425 B D H > S+ 0 0 35 -316,-2.3 4,-1.7 -2,-0.7 6,-0.2 0.891 89.9 52.2 -57.7 -44.6 90.7 30.9 10.8 784 426 B N H 4>S+ 0 0 13 -317,-0.6 5,-2.8 2,-0.2 6,-0.3 0.911 115.9 39.3 -63.2 -40.4 87.2 30.7 12.2 785 427 B L H >45S+ 0 0 1 3,-0.2 3,-2.2 1,-0.2 -8,-0.3 0.924 112.3 55.9 -74.4 -43.7 87.3 26.9 12.8 786 428 B R H 3<5S+ 0 0 78 -4,-2.9 -9,-0.2 1,-0.3 -1,-0.2 0.822 107.1 52.8 -56.6 -30.7 90.9 27.0 14.0 787 429 B N T 3<5S- 0 0 104 -4,-1.7 -1,-0.3 -5,-0.2 3,-0.2 0.132 127.2 -96.9 -93.7 20.3 89.8 29.5 16.6 788 430 B G T < 5 - 0 0 16 -3,-2.2 -3,-0.2 -13,-0.2 -2,-0.1 0.640 60.5 -82.6 78.1 13.2 87.0 27.3 17.9 789 431 B M < 0 0 6 -5,-2.8 -1,-0.2 -6,-0.2 -4,-0.1 0.962 360.0 360.0 54.9 62.8 84.3 29.0 15.9 790 432 B Q 0 0 184 -6,-0.3 -1,-0.1 -3,-0.2 -3,-0.1 -0.340 360.0 360.0 -72.7 360.0 83.6 32.0 18.2