==== 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 3CHC . COMPND 2 MOLECULE: CHITINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS; . AUTHOR O.A.ANDERSEN,D.M.F.VAN AALTEN . 791 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29456.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 557 70.4 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 . 53 6.7 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 . 59 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 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 4 2 1 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 1 5 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 . 1 0 0 0 2 0 0 1 1 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 0.000 360.0 360.0 360.0 126.7 76.5 53.9 17.2 2 40 A S B -A 374 0A 69 372,-2.3 372,-2.7 2,-0.0 2,-0.1 -0.963 360.0-101.5-169.7 153.5 77.2 57.5 18.5 3 41 A S + 0 0 111 -2,-0.3 2,-0.3 370,-0.2 372,-0.0 -0.341 56.5 117.2 -76.8 160.4 78.0 61.0 17.4 4 42 A G - 0 0 31 248,-0.1 368,-0.2 369,-0.1 369,-0.1 -0.965 62.4 -34.8 166.8-169.5 81.6 62.4 17.6 5 43 A Y B -b 372 0B 41 366,-2.1 368,-3.0 -2,-0.3 2,-0.3 -0.358 49.7-137.4 -75.3 153.5 84.4 63.7 15.4 6 44 A R E -c 342 0C 23 335,-1.7 337,-2.3 366,-0.2 2,-0.5 -0.821 5.6-156.8-108.1 151.2 85.1 62.3 11.9 7 45 A S E +c 343 0C 1 -2,-0.3 25,-3.3 335,-0.2 26,-2.2 -0.925 25.2 179.1-131.5 103.2 88.7 61.6 10.7 8 46 A V E +cd 344 33C 0 335,-2.6 337,-1.9 -2,-0.5 2,-0.4 -0.869 10.3 178.0-115.2 135.7 88.6 61.7 6.9 9 47 A V E -cd 345 34C 0 24,-2.1 26,-2.8 -2,-0.4 2,-0.4 -0.998 25.0-130.3-140.5 144.1 91.3 61.2 4.3 10 48 A Y E - d 0 35C 0 335,-2.2 338,-2.9 -2,-0.4 2,-0.5 -0.769 16.8-165.2 -88.5 131.5 91.4 61.2 0.6 11 49 A F E - d 0 36C 0 24,-2.5 26,-2.6 -2,-0.4 2,-0.5 -0.987 13.3-149.9-113.1 119.2 93.3 58.2 -1.0 12 50 A V E > - d 0 37C 1 -2,-0.5 3,-2.5 24,-0.2 4,-0.2 -0.782 11.5-137.2 -94.4 132.3 94.1 58.9 -4.7 13 51 A N G > S+ 0 0 6 24,-3.1 3,-0.8 -2,-0.5 25,-0.1 0.742 102.4 60.7 -64.2 -19.2 94.2 55.9 -6.9 14 52 A W G > S+ 0 0 75 23,-0.3 3,-1.5 1,-0.2 5,-0.4 0.477 80.1 89.0 -82.5 1.4 97.3 57.2 -8.7 15 53 A A G < S+ 0 0 0 -3,-2.5 6,-3.0 1,-0.3 -1,-0.2 0.707 74.0 70.0 -68.9 -18.5 99.2 57.1 -5.4 16 54 A I G < S+ 0 0 9 -3,-0.8 -1,-0.3 -4,-0.2 -2,-0.1 0.627 97.3 55.7 -74.1 -11.3 100.1 53.5 -6.1 17 55 A Y S X S- 0 0 97 -3,-1.5 3,-1.6 3,-0.1 -2,-0.1 0.707 124.4 -5.9 -88.3-109.0 102.5 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 0.869 134.8 54.7 -56.2 -40.3 105.3 57.2 -8.3 19 57 A R T 3 S- 0 0 43 -5,-0.4 -1,-0.3 2,-0.1 -3,-0.1 0.635 94.8-146.7 -69.8 -15.7 104.2 57.8 -4.7 20 58 A N < + 0 0 125 -3,-1.6 2,-0.5 1,-0.2 -4,-0.2 0.868 47.5 143.5 51.1 44.2 104.4 54.1 -4.0 21 59 A H - 0 0 16 -6,-3.0 -1,-0.2 -7,-0.1 -2,-0.1 -0.967 25.9-178.7-121.3 126.4 101.5 54.4 -1.6 22 60 A N > - 0 0 18 -2,-0.5 3,-2.7 -3,-0.1 4,-0.4 -0.793 43.0-101.6-123.2 163.4 98.8 51.7 -1.3 23 61 A P G > S+ 0 0 0 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.858 117.5 66.6 -52.5 -35.6 95.7 51.2 0.8 24 62 A Q G 3 S+ 0 0 78 1,-0.3 4,-0.1 3,-0.1 -3,-0.0 0.692 94.1 61.0 -59.6 -17.9 97.5 48.8 3.1 25 63 A D G < S+ 0 0 93 -3,-2.7 -1,-0.3 2,-0.1 -4,-0.0 0.580 78.3 114.9 -83.5 -12.6 99.6 51.9 4.2 26 64 A L S < S- 0 0 10 -3,-2.3 2,-2.2 -4,-0.4 3,-0.2 -0.333 74.5-125.4 -63.3 140.2 96.5 53.8 5.5 27 65 A P > + 0 0 31 0, 0.0 3,-2.2 0, 0.0 4,-0.2 -0.428 42.7 170.6 -81.3 65.5 96.3 54.5 9.3 28 66 A V G > + 0 0 15 -2,-2.2 3,-1.1 1,-0.3 -2,-0.0 0.734 66.4 60.0 -57.1 -26.7 93.0 52.8 9.5 29 67 A E G 3 S+ 0 0 106 1,-0.2 -1,-0.3 -3,-0.2 -3,-0.0 0.736 108.2 47.7 -75.5 -14.1 92.7 52.7 13.3 30 68 A R G < S+ 0 0 89 -3,-2.2 2,-0.3 338,-0.0 -1,-0.2 0.236 104.1 75.3-105.7 11.8 92.9 56.5 13.3 31 69 A L < - 0 0 0 -3,-1.1 -23,-0.2 -4,-0.2 3,-0.1 -0.911 46.1-174.0-124.9 153.2 90.3 57.1 10.5 32 70 A T S S+ 0 0 0 -25,-3.3 59,-2.8 -2,-0.3 2,-0.4 0.627 81.3 26.7-110.3 -26.9 86.5 57.0 10.3 33 71 A H E -de 8 91C 0 -26,-2.2 -24,-2.1 57,-0.2 2,-0.4 -0.995 54.1-167.1-144.0 135.9 86.3 57.6 6.5 34 72 A V E -de 9 92C 0 57,-2.4 59,-2.7 -2,-0.4 2,-0.6 -0.980 15.0-154.9-115.4 127.8 88.5 57.0 3.4 35 73 A L E -de 10 93C 0 -26,-2.8 -24,-2.5 -2,-0.4 2,-0.7 -0.923 11.0-146.0-106.5 114.4 87.4 58.9 0.2 36 74 A Y E -de 11 94C 2 57,-3.2 59,-2.9 -2,-0.6 2,-0.3 -0.720 30.0-115.2 -86.9 113.3 88.7 57.0 -2.9 37 75 A A E +de 12 95C 0 -26,-2.6 -24,-3.1 -2,-0.7 -23,-0.3 -0.822 60.0 0.1-109.3 144.1 89.5 59.5 -5.6 38 76 A F E + 0 0 9 57,-0.6 13,-0.5 -2,-0.3 2,-0.2 0.593 38.4 169.4-132.8 147.6 88.4 60.1 -8.3 39 77 A A E -Fe 50 96C 0 56,-2.3 58,-2.5 -3,-0.2 11,-0.2 -0.650 33.5-137.4 -91.6 157.0 85.6 58.6 -10.5 40 78 A N E -F 49 0C 16 9,-3.0 9,-2.5 -2,-0.2 2,-0.4 -0.561 6.3-134.2-108.4 177.1 84.7 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 -1.000 14.3-126.8-136.3 131.0 81.3 61.5 -15.2 42 80 A R > - 0 0 122 5,-2.7 4,-3.0 -2,-0.4 3,-0.3 -0.686 19.8-149.7 -76.5 120.0 80.2 61.3 -18.9 43 81 A P T 4 S+ 0 0 37 0, 0.0 -1,-0.2 0, 0.0 71,-0.0 0.803 91.6 47.8 -62.8 -27.9 78.9 64.8 -19.7 44 82 A E T 4 S+ 0 0 171 1,-0.1 70,-0.0 3,-0.1 -2,-0.0 0.796 127.8 21.2 -84.6 -27.3 76.3 63.6 -22.2 45 83 A T T 4 S- 0 0 63 -3,-0.3 72,-0.2 2,-0.1 -1,-0.1 0.589 92.1-124.5-115.8 -16.7 74.9 60.8 -20.2 46 84 A G < + 0 0 0 -4,-3.0 2,-0.2 1,-0.3 75,-0.1 0.478 53.9 159.2 81.8 1.5 75.6 61.5 -16.6 47 85 A E - 0 0 80 -5,-0.3 -5,-2.7 -6,-0.1 2,-0.4 -0.405 32.5-146.6 -64.8 128.2 77.3 58.1 -16.3 48 86 A V E +F 41 0C 2 69,-0.4 2,-0.3 70,-0.3 -7,-0.2 -0.788 28.2 171.2 -92.5 132.1 79.8 57.8 -13.3 49 87 A Y E -F 40 0C 48 -9,-2.5 -9,-3.0 -2,-0.4 2,-0.2 -0.993 36.0-104.4-147.7 154.8 82.7 55.6 -14.1 50 88 A M E -F 39 0C 42 -2,-0.3 3,-0.2 -11,-0.2 -11,-0.1 -0.517 24.6-152.6 -77.3 143.2 86.1 54.5 -12.7 51 89 A T S S+ 0 0 49 -13,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.560 77.1 34.2 -96.5 -12.0 89.2 56.0 -14.4 52 90 A D > - 0 0 38 1,-0.1 4,-2.9 2,-0.0 5,-0.2 -0.732 56.1-176.5-147.8 89.1 92.0 53.4 -14.0 53 91 A S H >>S+ 0 0 63 -2,-0.3 4,-2.9 1,-0.2 5,-1.5 0.853 83.9 55.8 -60.3 -35.0 91.0 49.8 -14.0 54 92 A W H >>S+ 0 0 109 3,-0.2 5,-2.7 1,-0.2 4,-1.0 0.984 114.8 37.6 -61.1 -54.5 94.5 48.5 -13.3 55 93 A A H 45S+ 0 0 0 3,-0.2 21,-2.8 1,-0.2 22,-0.2 0.908 122.6 45.0 -62.0 -42.4 94.8 50.5 -10.1 56 94 A D H <5S- 0 0 2 -4,-2.9 21,-2.3 19,-0.2 22,-0.4 0.938 137.3 -9.3 -71.5 -45.6 91.2 50.0 -9.1 57 95 A I H <5S+ 0 0 41 -4,-2.9 17,-2.3 -5,-0.2 18,-0.2 0.530 123.3 55.8-136.3 -5.6 90.7 46.3 -9.7 58 96 A E T << + 0 0 85 -5,-1.5 -4,-0.2 -4,-1.0 -3,-0.2 0.760 68.5 107.0-104.8 -26.8 93.5 44.5 -11.6 59 97 A K < - 0 0 34 -5,-2.7 16,-2.6 -6,-0.3 2,-0.6 -0.275 59.7-143.8 -58.5 132.5 96.7 45.1 -9.7 60 98 A H - 0 0 45 14,-0.2 -1,-0.1 4,-0.0 3,-0.1 -0.870 18.7-176.9-102.4 120.7 97.8 42.0 -7.9 61 99 A Y > - 0 0 17 -2,-0.6 3,-1.8 1,-0.2 2,-0.1 -0.477 50.6 -65.7 -98.2 176.6 99.4 42.4 -4.5 62 100 A P T 3 S+ 0 0 129 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.424 128.3 36.7 -64.2 142.3 100.7 39.5 -2.5 63 101 A G T 3 S+ 0 0 63 1,-0.3 2,-0.7 -3,-0.1 -3,-0.0 0.355 89.7 117.0 95.7 -5.6 97.8 37.2 -1.5 64 102 A D < - 0 0 11 -3,-1.8 -1,-0.3 331,-0.1 2,-0.1 -0.876 61.9-137.1-100.3 114.1 96.1 37.9 -4.8 65 103 A S - 0 0 34 -2,-0.7 -4,-0.0 1,-0.1 330,-0.0 -0.372 16.3-164.3 -71.4 143.6 95.8 34.7 -6.9 66 104 A W S S+ 0 0 212 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.592 91.8 46.2 -96.4 -16.8 96.5 34.6 -10.6 67 105 A S S S+ 0 0 102 2,-0.1 -1,-0.1 0, 0.0 2,-0.1 0.493 76.7 117.9-106.6 -5.3 94.7 31.3 -11.0 68 106 A D - 0 0 78 1,-0.1 4,-0.2 4,-0.0 2,-0.1 -0.378 58.5-134.6 -62.8 138.8 91.4 31.7 -9.1 69 107 A T + 0 0 132 2,-0.1 2,-0.1 -2,-0.1 -1,-0.1 -0.444 59.5 58.2 -91.0 171.3 88.4 31.3 -11.3 70 108 A G S S- 0 0 51 -2,-0.1 2,-1.0 317,-0.1 316,-0.1 -0.427 99.2 -57.2 102.4 175.9 85.4 33.6 -11.3 71 109 A N S S+ 0 0 73 314,-0.2 316,-1.7 -2,-0.1 317,-0.4 -0.838 71.3 178.4 -98.0 94.5 84.9 37.3 -11.8 72 110 A N - 0 0 26 -2,-1.0 2,-0.4 314,-0.2 -2,-0.1 -0.782 26.1-141.8-110.4 148.5 87.2 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 30.8 152.6-104.8 133.9 88.2 42.2 -8.0 74 112 A Y > + 0 0 19 -17,-2.3 4,-2.2 -2,-0.4 3,-0.3 -0.082 34.1 80.6-125.9-129.8 91.8 42.9 -6.9 75 113 A G H > S- 0 0 0 -16,-2.6 4,-1.3 -18,-0.2 -19,-0.2 -0.051 111.0 -35.8 55.8-160.3 93.6 46.3 -7.1 76 114 A C H > S+ 0 0 0 -21,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.812 135.0 65.3 -64.7 -32.0 93.0 49.0 -4.5 77 115 A I H > S+ 0 0 2 -21,-2.3 4,-2.1 -3,-0.3 -1,-0.2 0.925 101.1 47.1 -60.1 -48.0 89.3 48.0 -4.2 78 116 A K H X S+ 0 0 2 -4,-2.2 4,-2.2 -22,-0.4 -1,-0.2 0.914 112.6 50.6 -60.1 -42.4 90.1 44.5 -2.8 79 117 A Q H X S+ 0 0 18 -4,-1.3 4,-1.8 1,-0.2 -2,-0.2 0.887 109.4 50.5 -63.8 -38.2 92.6 46.1 -0.3 80 118 A L H X S+ 0 0 5 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.904 109.0 51.3 -66.7 -40.0 90.1 48.7 0.9 81 119 A Y H X S+ 0 0 2 -4,-2.1 4,-0.9 1,-0.2 3,-0.3 0.931 108.6 52.1 -62.8 -43.7 87.4 46.0 1.5 82 120 A L H >X S+ 0 0 54 -4,-2.2 4,-0.9 1,-0.2 3,-0.8 0.895 106.4 53.5 -59.8 -37.2 89.9 44.0 3.5 83 121 A L H 3X S+ 0 0 21 -4,-1.8 4,-1.9 1,-0.3 3,-0.2 0.828 99.3 63.5 -66.3 -30.5 90.6 47.1 5.7 84 122 A K H 3< S+ 0 0 1 -4,-1.6 -1,-0.3 -3,-0.3 6,-0.2 0.785 102.1 50.1 -64.3 -26.1 86.9 47.4 6.3 85 123 A K H << S+ 0 0 14 -4,-0.9 3,-0.3 -3,-0.8 -1,-0.2 0.753 108.1 53.6 -81.1 -24.0 87.1 44.1 8.1 86 124 A Q H < S+ 0 0 118 -4,-0.9 2,-0.4 1,-0.3 -2,-0.2 0.841 123.2 24.6 -77.8 -33.2 90.1 45.3 10.2 87 125 A N >< - 0 0 21 -4,-1.9 3,-2.2 3,-0.1 -1,-0.3 -0.886 65.1-168.4-133.9 101.3 88.2 48.4 11.4 88 126 A R T 3 S+ 0 0 61 -2,-0.4 289,-2.8 -3,-0.3 -1,-0.1 0.646 89.9 60.2 -64.7 -14.3 84.4 48.0 11.4 89 127 A N T 3 S+ 0 0 15 287,-0.2 2,-0.7 -58,-0.1 -1,-0.3 0.372 82.7 101.6 -92.2 3.4 84.2 51.8 12.0 90 128 A L < - 0 0 0 -3,-2.2 2,-0.4 -6,-0.2 -57,-0.2 -0.818 54.2-168.0 -93.2 115.5 86.0 52.6 8.8 91 129 A K E -e 33 0C 5 -59,-2.8 -57,-2.4 -2,-0.7 2,-0.5 -0.822 6.3-154.9-101.3 141.2 83.7 53.7 5.9 92 130 A V E -e 34 0C 2 -2,-0.4 40,-3.0 -59,-0.2 41,-0.6 -0.973 13.8-173.2-120.1 118.9 85.1 53.8 2.3 93 131 A L E -eg 35 133C 0 -59,-2.7 -57,-3.2 -2,-0.5 2,-0.5 -0.785 25.4-122.7-110.8 153.1 83.4 56.2 -0.1 94 132 A L E -eg 36 134C 0 39,-2.0 41,-2.9 -2,-0.3 2,-0.6 -0.838 25.7-146.0 -92.7 126.4 83.9 56.7 -3.8 95 133 A S E -eg 37 135C 0 -59,-2.9 -56,-2.3 -2,-0.5 -57,-0.6 -0.854 12.4-160.6 -98.5 124.4 84.7 60.3 -4.5 96 134 A I E +eg 39 136C 0 39,-3.4 41,-3.3 -2,-0.6 2,-0.5 -0.895 55.4 8.6-107.3 126.7 83.4 61.6 -7.8 97 135 A G E + g 0 137C 1 -58,-2.5 4,-0.5 -2,-0.5 41,-0.2 -0.931 55.5 177.0 118.0-125.6 84.8 64.6 -9.5 98 136 A G > - 0 0 0 39,-2.8 4,-1.5 -2,-0.5 41,-0.4 -0.229 59.3 -62.9 95.9 170.5 87.9 66.5 -8.5 99 137 A W T 4 S+ 0 0 51 1,-0.2 -1,-0.2 2,-0.2 40,-0.0 0.868 132.0 48.9 -62.4 -37.4 89.5 69.5 -10.3 100 138 A T T 4 S+ 0 0 95 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.917 118.8 35.6 -70.0 -43.0 90.2 67.7 -13.6 101 139 A Y T >4 S+ 0 0 59 -4,-0.5 3,-2.1 1,-0.2 4,-0.3 0.572 89.6 96.1 -89.1 -9.0 86.9 66.0 -14.1 102 140 A S G >X + 0 0 5 -4,-1.5 3,-1.7 1,-0.3 4,-0.6 0.741 67.6 72.0 -57.4 -26.6 84.7 68.8 -12.7 103 141 A P G 34 S+ 0 0 96 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 0.776 92.8 62.6 -60.8 -18.8 83.9 70.4 -16.1 104 142 A N G <> S+ 0 0 37 -3,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.663 86.4 72.7 -78.6 -15.0 81.7 67.3 -16.7 105 143 A F H <> S+ 0 0 1 -3,-1.7 4,-3.1 -4,-0.3 5,-0.2 0.939 88.1 56.5 -67.0 -50.3 79.3 68.0 -13.8 106 144 A A H X S+ 0 0 22 -4,-0.6 4,-0.7 1,-0.2 -1,-0.2 0.916 114.0 38.0 -52.3 -51.4 77.3 70.9 -15.2 107 145 A P H >4 S+ 0 0 49 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.941 116.4 52.4 -69.5 -40.1 76.2 69.2 -18.4 108 146 A A H >< S+ 0 0 2 -4,-1.7 3,-0.7 1,-0.2 -2,-0.2 0.915 115.3 41.0 -57.8 -44.6 75.7 65.8 -16.7 109 147 A A H 3< S+ 0 0 1 -4,-3.1 -1,-0.2 1,-0.2 -3,-0.1 0.527 92.0 89.4 -82.2 -6.2 73.5 67.3 -14.0 110 148 A S T << S+ 0 0 63 -3,-0.9 2,-0.3 -4,-0.7 -1,-0.2 0.647 87.3 47.7 -68.1 -17.6 71.6 69.6 -16.4 111 149 A T S <> S- 0 0 71 -3,-0.7 4,-2.8 -4,-0.4 5,-0.2 -0.932 77.7-126.0-128.5 154.1 68.9 67.1 -17.2 112 150 A D H > S+ 0 0 72 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.881 113.7 50.3 -58.6 -43.3 66.6 64.8 -15.2 113 151 A A H > S+ 0 0 70 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.891 111.8 49.0 -64.7 -39.4 67.8 61.7 -17.2 114 152 A G H > S+ 0 0 4 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.918 112.4 46.9 -65.1 -45.6 71.4 62.7 -16.6 115 153 A R H X S+ 0 0 27 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.897 114.3 48.5 -65.2 -39.1 70.9 63.2 -12.9 116 154 A K H X S+ 0 0 104 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.875 112.3 47.0 -69.9 -35.6 69.1 59.9 -12.7 117 155 A N H X S+ 0 0 50 -4,-2.1 4,-2.6 2,-0.2 -69,-0.4 0.825 108.1 57.1 -74.2 -32.0 71.7 58.0 -14.7 118 156 A F H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -70,-0.3 0.962 111.5 43.0 -59.2 -51.4 74.5 59.5 -12.5 119 157 A A H X S+ 0 0 2 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.916 115.0 49.1 -61.3 -45.6 72.7 58.1 -9.4 120 158 A K H X S+ 0 0 160 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.933 115.1 42.1 -62.2 -48.4 72.1 54.7 -11.0 121 159 A T H X S+ 0 0 25 -4,-2.6 4,-1.9 2,-0.2 -1,-0.2 0.878 114.2 51.6 -69.8 -36.3 75.6 54.2 -12.3 122 160 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.910 110.5 49.0 -66.6 -40.3 77.3 55.5 -9.1 123 161 A V H X S+ 0 0 9 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.833 106.5 55.8 -69.6 -29.7 75.1 53.1 -7.0 124 162 A K H X S+ 0 0 93 -4,-1.6 4,-1.8 2,-0.2 5,-0.2 0.913 107.2 50.0 -66.5 -41.4 76.0 50.2 -9.3 125 163 A L H X S+ 0 0 27 -4,-1.9 4,-3.2 1,-0.2 5,-0.3 0.955 111.8 49.7 -60.2 -45.7 79.8 51.0 -8.6 126 164 A L H X>S+ 0 0 0 -4,-2.1 4,-1.2 1,-0.2 5,-1.1 0.920 110.6 48.3 -58.4 -43.5 78.9 51.0 -4.9 127 165 A Q H <5S+ 0 0 41 -4,-2.5 -1,-0.2 1,-0.2 256,-0.2 0.798 120.0 38.0 -70.7 -27.3 77.1 47.7 -5.0 128 166 A D H <5S+ 0 0 6 -4,-1.8 258,-0.3 -3,-0.2 -2,-0.2 0.864 120.7 40.8 -87.8 -44.0 79.9 46.0 -6.9 129 167 A L H <5S- 0 0 8 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.449 106.5-113.3 -89.8 -3.9 83.0 47.5 -5.3 130 168 A G T <5 + 0 0 3 -4,-1.2 -38,-0.2 -5,-0.3 2,-0.2 0.850 53.7 162.8 79.6 35.1 81.9 47.5 -1.6 131 169 A F < - 0 0 2 -5,-1.1 -38,-0.2 -6,-0.2 -1,-0.2 -0.520 38.2-147.4 -87.0 160.1 81.6 51.3 -0.8 132 170 A D S S- 0 0 3 -40,-3.0 43,-2.6 1,-0.2 2,-0.3 0.347 73.9 -37.4-101.4 -1.1 79.8 52.8 2.2 133 171 A G E -gh 93 175C 0 -41,-0.6 -39,-2.0 41,-0.3 2,-0.3 -0.988 62.9 -86.9 168.2-168.6 78.8 55.9 0.3 134 172 A L E -gh 94 176C 0 41,-2.3 43,-2.1 -2,-0.3 2,-0.4 -0.974 18.5-158.7-136.2 144.8 79.7 58.6 -2.3 135 173 A D E -gh 95 177C 0 -41,-2.9 -39,-3.4 -2,-0.3 2,-0.6 -0.980 12.4-151.5-122.1 132.7 81.5 61.9 -2.0 136 174 A I E -gh 96 178C 0 41,-2.2 43,-1.9 -2,-0.4 2,-0.6 -0.938 9.9-173.2-111.6 123.5 80.9 64.5 -4.8 137 175 A D E +g 97 0C 0 -41,-3.3 -39,-2.8 -2,-0.6 2,-0.7 -0.744 12.1 171.0-118.4 81.5 83.7 66.9 -5.5 138 176 A W - 0 0 8 -2,-0.6 2,-0.6 41,-0.4 -39,-0.1 -0.835 25.0-145.1 -98.4 110.1 82.3 69.5 -7.9 139 177 A E S S- 0 0 24 -2,-0.7 -37,-0.1 -41,-0.4 -34,-0.0 -0.840 71.8 -16.5-116.1 94.5 84.8 72.4 -8.4 140 178 A Y - 0 0 70 -2,-0.6 -1,-0.3 1,-0.1 2,-0.0 0.657 44.3-145.9-148.5 157.6 82.7 74.4 -8.7 141 179 A P - 0 0 6 0, 0.0 48,-0.1 0, 0.0 49,-0.1 -0.390 28.9-166.3 -57.4 129.3 79.0 75.3 -9.4 142 180 A E + 0 0 144 1,-0.1 2,-0.3 47,-0.1 3,-0.0 0.563 56.1 9.6-100.6 -8.1 79.3 78.6 -11.4 143 181 A N S > S- 0 0 72 1,-0.1 4,-2.6 46,-0.0 5,-0.2 -0.959 84.6 -84.9-158.7 174.8 75.7 79.9 -11.4 144 182 A D H > S+ 0 0 98 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.855 121.1 54.8 -57.9 -39.2 72.2 79.5 -9.9 145 183 A Q H > S+ 0 0 116 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.948 111.5 44.6 -61.0 -47.8 71.2 76.9 -12.5 146 184 A Q H > S+ 0 0 22 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.923 111.1 53.4 -62.4 -42.9 74.1 74.7 -11.6 147 185 A A H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 44,-0.2 0.931 112.5 45.8 -58.9 -41.3 73.5 75.3 -7.9 148 186 A N H X S+ 0 0 58 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.918 112.3 49.6 -65.0 -45.9 70.0 74.1 -8.4 149 187 A D H X S+ 0 0 9 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.848 106.1 57.8 -62.2 -35.3 71.0 71.2 -10.5 150 188 A F H X S+ 0 0 7 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.944 107.3 47.3 -63.2 -44.4 73.5 70.2 -7.8 151 189 A V H X S+ 0 0 5 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.928 112.1 49.5 -61.7 -42.6 70.7 70.0 -5.3 152 190 A L H X S+ 0 0 64 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.877 110.4 51.7 -64.0 -35.8 68.6 67.9 -7.7 153 191 A L H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.940 108.1 50.9 -65.0 -48.1 71.5 65.6 -8.3 154 192 A L H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.906 108.7 52.1 -57.4 -41.5 72.1 65.0 -4.6 155 193 A K H X S+ 0 0 84 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.921 108.8 49.9 -62.2 -43.9 68.4 64.2 -4.1 156 194 A E H X S+ 0 0 48 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.909 113.7 45.4 -60.5 -43.6 68.6 61.6 -6.9 157 195 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.948 111.9 51.1 -65.5 -47.1 71.7 60.0 -5.4 158 196 A R H X S+ 0 0 20 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.922 112.3 48.1 -54.4 -45.5 70.2 60.0 -1.9 159 197 A T H X S+ 0 0 87 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.916 112.0 47.6 -63.1 -44.0 67.1 58.3 -3.2 160 198 A A H X S+ 0 0 22 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.891 110.6 52.0 -67.2 -38.4 69.0 55.7 -5.2 161 199 A L H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.922 111.4 47.8 -62.9 -42.4 71.2 54.9 -2.2 162 200 A D H X S+ 0 0 73 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.898 112.4 48.4 -65.3 -39.9 68.1 54.4 -0.0 163 201 A S H X S+ 0 0 81 -4,-2.3 4,-2.0 2,-0.2 5,-0.2 0.925 111.7 48.7 -65.4 -46.9 66.4 52.2 -2.6 164 202 A Y H X S+ 0 0 14 -4,-2.7 4,-3.2 1,-0.2 5,-0.2 0.929 113.5 49.1 -59.4 -42.8 69.5 50.0 -3.0 165 203 A S H X S+ 0 0 3 -4,-2.3 4,-2.2 -5,-0.2 6,-2.1 0.900 106.6 52.8 -66.7 -40.3 69.8 49.8 0.7 166 204 A A H < S+ 0 0 79 -4,-2.4 4,-0.2 4,-0.2 -1,-0.2 0.918 119.6 37.8 -62.3 -35.4 66.2 48.8 1.4 167 205 A A H < S+ 0 0 73 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.864 135.2 13.6 -83.0 -38.3 66.6 46.0 -1.2 168 206 A N H < S+ 0 0 48 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.315 124.9 43.3-126.9 10.9 70.2 44.8 -0.5 169 207 A A S >< S- 0 0 15 -4,-2.2 3,-2.2 -5,-0.2 -3,-0.1 0.167 98.2-110.5-142.9 21.4 71.5 46.1 2.8 170 208 A G T 3 S- 0 0 83 1,-0.3 -4,-0.2 -4,-0.2 -5,-0.1 0.803 82.5 -52.9 53.6 29.9 68.7 45.8 5.3 171 209 A G T 3 S+ 0 0 50 -6,-2.1 -1,-0.3 1,-0.2 -5,-0.2 0.524 83.2 171.8 86.8 2.4 68.3 49.5 5.4 172 210 A Q < - 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0 0 2 -289,-3.1 2,-0.5 -293,-0.2 -286,-0.1 -0.150 26.5 -99.7 -76.9-178.0 85.2 14.3 20.2 774 416 B E + 0 0 23 -248,-0.1 -1,-0.1 1,-0.1 -294,-0.0 -0.926 37.5 169.7-109.0 128.0 88.0 16.6 19.0 775 417 B L + 0 0 38 -2,-0.5 2,-0.6 -294,-0.0 13,-0.2 0.570 55.2 86.4-110.1 -15.9 87.5 20.4 19.0 776 418 B D + 0 0 86 -211,-0.1 10,-0.1 11,-0.1 11,-0.1 -0.798 39.3 166.4 -96.6 122.3 91.1 21.6 18.4 777 419 B Y > + 0 0 0 -2,-0.6 3,-1.5 9,-0.3 11,-0.1 -0.722 7.6 174.9-131.4 75.6 92.3 21.8 14.8 778 420 B P T 3 S+ 0 0 48 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.642 76.6 42.0 -58.3 -25.7 95.6 23.8 15.1 779 421 B V T 3 S+ 0 0 59 -256,-0.2 2,-0.2 -215,-0.1 -256,-0.1 0.114 79.1 134.4-113.2 22.0 96.7 23.6 11.5 780 422 B S < - 0 0 3 -3,-1.5 -256,-0.2 1,-0.1 6,-0.1 -0.487 56.3-138.5 -68.2 139.4 93.4 24.1 9.8 781 423 B Q S S+ 0 0 82 -2,-0.2 2,-0.7 4,-0.0 -314,-0.3 0.646 83.8 89.0 -72.8 -13.4 93.6 26.6 6.9 782 424 B Y > - 0 0 27 -258,-0.3 4,-2.9 1,-0.2 5,-0.3 -0.780 66.1-157.3 -93.5 117.8 90.3 28.1 8.1 783 425 B D H > S+ 0 0 37 -316,-2.4 4,-1.8 -2,-0.7 6,-0.2 0.893 89.5 51.1 -57.4 -47.7 90.7 30.8 10.7 784 426 B N H 4>S+ 0 0 15 -317,-0.4 5,-3.2 1,-0.2 6,-0.3 0.918 116.7 39.0 -61.2 -42.4 87.3 30.5 12.2 785 427 B L H >45S+ 0 0 0 3,-0.2 3,-2.4 1,-0.2 -8,-0.3 0.912 111.8 56.2 -74.2 -41.9 87.5 26.8 12.8 786 428 B R H 3<5S+ 0 0 76 -4,-2.9 -9,-0.3 1,-0.3 -1,-0.2 0.869 109.6 49.9 -56.6 -33.8 91.2 26.8 13.8 787 429 B N T 3<5S- 0 0 98 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.199 127.5 -98.1 -91.4 14.8 90.1 29.2 16.5 788 430 B G T < 5 - 0 0 15 -3,-2.4 -3,-0.2 -13,-0.2 -2,-0.1 0.646 57.5 -83.0 83.4 13.4 87.2 27.2 17.8 789 431 B M < 0 0 5 -5,-3.2 -1,-0.2 -6,-0.2 -4,-0.1 0.957 360.0 360.0 54.5 63.3 84.4 28.9 15.9 790 432 B Q 0 0 187 -6,-0.3 -1,-0.1 -3,-0.1 -3,-0.1 -0.343 360.0 360.0 -77.1 360.0 83.7 31.8 18.2 791 !* 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 0.0 792 439 A X 0 0 127 0, 0.0 -584,-0.0 0, 0.0 -694,-0.0 0.000 360.0 360.0 360.0 360.0 94.5 71.6 -8.3 793 !* 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 0.0 794 440 B X 0 0 125 0, 0.0 -190,-0.0 0, 0.0 -298,-0.0 0.000 360.0 360.0 360.0 360.0 71.7 3.5 -4.8