==== 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 3CHD . 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) . 29200.0 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 . 60 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 87 11.0 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 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 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 0 134 0, 0.0 2,-0.3 0, 0.0 374,-0.2 0.000 360.0 360.0 360.0 102.7 76.6 53.8 17.3 2 40 A S B -A 374 0A 70 372,-1.7 372,-3.0 370,-0.1 2,-0.0 -0.993 360.0-104.0-157.4 156.3 77.3 57.4 18.6 3 41 A S + 0 0 112 -2,-0.3 2,-0.3 370,-0.2 371,-0.0 -0.288 56.9 112.8 -76.6 168.3 78.1 60.9 17.4 4 42 A G - 0 0 30 248,-0.1 368,-0.2 369,-0.1 369,-0.2 -0.946 64.7 -29.2 155.6-169.2 81.5 62.5 17.6 5 43 A Y B -b 372 0B 39 366,-2.0 368,-3.0 -2,-0.3 2,-0.3 -0.342 50.0-138.3 -75.7 152.5 84.3 63.7 15.3 6 44 A R E -c 342 0C 23 335,-1.9 337,-2.3 366,-0.2 2,-0.5 -0.813 4.7-155.5-106.3 152.8 85.0 62.3 11.9 7 45 A S E +c 343 0C 1 -2,-0.3 25,-3.2 335,-0.2 26,-2.1 -0.936 25.3 179.6-132.6 103.9 88.6 61.6 10.6 8 46 A V E +cd 344 33C 0 335,-2.8 337,-1.7 -2,-0.5 2,-0.4 -0.846 10.7 175.7-115.2 138.1 88.5 61.7 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 25.6-130.2-145.2 143.7 91.2 61.3 4.2 10 48 A Y E - d 0 35C 0 335,-2.0 338,-2.8 -2,-0.4 2,-0.5 -0.765 16.0-164.6 -89.9 131.5 91.3 61.2 0.5 11 49 A F E - d 0 36C 0 24,-2.6 26,-2.8 -2,-0.4 2,-0.5 -0.983 12.9-150.8-111.8 118.5 93.2 58.2 -1.1 12 50 A V E > - d 0 37C 0 -2,-0.5 3,-2.1 24,-0.2 4,-0.2 -0.782 11.7-137.2 -93.1 134.4 93.9 59.0 -4.8 13 51 A N G > S+ 0 0 7 24,-3.0 3,-0.8 -2,-0.5 25,-0.1 0.711 101.7 62.4 -68.5 -15.1 94.1 55.9 -6.9 14 52 A W G > S+ 0 0 76 23,-0.3 3,-1.4 1,-0.2 5,-0.4 0.477 80.5 88.6 -83.4 0.9 97.2 57.2 -8.9 15 53 A A G < S+ 0 0 0 -3,-2.1 6,-2.9 1,-0.3 -1,-0.2 0.711 73.2 70.1 -68.3 -20.9 99.1 57.2 -5.5 16 54 A I G < S+ 0 0 9 -3,-0.8 -1,-0.3 4,-0.2 -2,-0.1 0.603 97.4 55.8 -72.9 -9.7 100.0 53.6 -6.2 17 55 A Y S X S- 0 0 96 -3,-1.4 3,-1.7 4,-0.1 -2,-0.1 0.681 123.7 -5.4 -89.8-110.8 102.4 54.7 -9.0 18 56 A G T 3 S+ 0 0 54 1,-0.3 -3,-0.1 -4,-0.3 -2,-0.1 0.865 135.4 53.4 -52.9 -41.8 105.2 57.2 -8.4 19 57 A R T 3 S- 0 0 46 -5,-0.4 -1,-0.3 2,-0.1 -3,-0.1 0.625 95.3-147.3 -69.3 -15.0 104.1 57.9 -4.8 20 58 A N < + 0 0 120 -3,-1.7 2,-0.5 1,-0.2 -4,-0.2 0.869 46.3 145.1 48.7 44.4 104.3 54.1 -4.2 21 59 A H - 0 0 18 -6,-2.9 -1,-0.2 -7,-0.1 -2,-0.1 -0.960 25.0-178.3-119.4 125.3 101.4 54.4 -1.7 22 60 A N > - 0 0 17 -2,-0.5 3,-2.6 -3,-0.1 4,-0.4 -0.785 42.7-102.5-121.1 163.2 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 0.860 117.0 67.0 -52.2 -36.8 95.6 51.2 0.7 24 62 A Q G 3 S+ 0 0 79 1,-0.3 4,-0.1 3,-0.1 -3,-0.0 0.682 94.8 60.2 -58.7 -18.0 97.5 48.9 3.1 25 63 A D G < S+ 0 0 95 -3,-2.6 -1,-0.3 2,-0.1 -4,-0.0 0.589 78.4 113.4 -84.1 -14.0 99.5 52.0 4.2 26 64 A L S < S- 0 0 9 -3,-2.3 2,-2.1 -4,-0.4 3,-0.2 -0.315 75.8-124.0 -61.2 141.4 96.4 53.9 5.4 27 65 A P > + 0 0 30 0, 0.0 3,-2.1 0, 0.0 4,-0.1 -0.474 42.7 171.6 -83.9 68.7 96.3 54.5 9.2 28 66 A V G > + 0 0 16 -2,-2.1 3,-1.0 1,-0.3 -2,-0.0 0.726 67.0 60.1 -57.6 -26.2 92.9 52.8 9.4 29 67 A E G 3 S+ 0 0 106 1,-0.2 -1,-0.3 -3,-0.2 -3,-0.0 0.750 108.0 47.4 -75.4 -15.7 92.6 52.7 13.2 30 68 A R G < S+ 0 0 89 -3,-2.1 2,-0.3 338,-0.0 -1,-0.2 0.219 104.1 75.7-105.9 15.1 92.8 56.5 13.2 31 69 A L < - 0 0 0 -3,-1.0 -23,-0.2 -4,-0.1 3,-0.1 -0.914 46.2-173.6-126.8 152.2 90.3 57.1 10.5 32 70 A T S S+ 0 0 0 -25,-3.2 59,-2.7 -2,-0.3 2,-0.3 0.608 81.0 26.5-111.0 -24.7 86.5 57.0 10.2 33 71 A H E -de 8 91C 0 -26,-2.1 -24,-2.0 57,-0.2 2,-0.5 -0.989 54.2-166.8-145.6 133.5 86.3 57.6 6.4 34 72 A V E -de 9 92C 0 57,-2.6 59,-2.9 -2,-0.3 2,-0.7 -0.975 14.8-154.9-114.9 127.4 88.5 57.0 3.3 35 73 A L E -de 10 93C 0 -26,-2.8 -24,-2.6 -2,-0.5 2,-0.7 -0.919 10.3-146.2-106.2 114.2 87.3 58.8 0.2 36 74 A Y E -de 11 94C 2 57,-3.3 59,-3.1 -2,-0.7 2,-0.3 -0.703 29.9-116.7 -84.1 111.9 88.6 57.0 -2.9 37 75 A A E +de 12 95C 0 -26,-2.8 -24,-3.0 -2,-0.7 -23,-0.3 -0.830 60.1 2.2-107.4 142.0 89.4 59.5 -5.7 38 76 A F E + 0 0 9 57,-0.6 13,-0.5 -2,-0.3 2,-0.3 0.579 37.2 169.3-135.8 145.1 88.3 60.0 -8.4 39 77 A A E -Fe 50 96C 0 56,-2.2 58,-2.6 -3,-0.2 11,-0.2 -0.661 34.9-136.6 -90.0 153.7 85.5 58.5 -10.6 40 78 A N E -F 49 0C 16 9,-3.0 9,-2.3 -2,-0.3 2,-0.4 -0.511 7.5-132.3-103.9 176.7 84.7 60.6 -13.7 41 79 A V E -F 48 0C 0 7,-0.2 7,-0.2 60,-0.2 6,-0.1 -0.999 12.6-128.2-135.8 130.2 81.3 61.6 -15.3 42 80 A R > - 0 0 115 5,-2.8 4,-3.0 -2,-0.4 5,-0.2 -0.671 18.6-151.9 -75.2 116.7 80.1 61.4 -18.9 43 81 A P T 4 S+ 0 0 39 0, 0.0 -1,-0.2 0, 0.0 71,-0.0 0.787 91.4 48.1 -63.6 -24.0 78.8 64.9 -19.7 44 82 A E T 4 S+ 0 0 170 1,-0.1 70,-0.1 3,-0.1 -2,-0.0 0.823 127.6 20.2 -86.3 -29.7 76.3 63.6 -22.2 45 83 A T T 4 S- 0 0 66 -3,-0.2 72,-0.2 2,-0.1 3,-0.1 0.588 92.0-122.4-114.9 -16.5 74.8 60.8 -20.2 46 84 A G < + 0 0 0 -4,-3.0 2,-0.1 1,-0.3 75,-0.1 0.467 55.1 159.4 84.6 -0.8 75.5 61.5 -16.6 47 85 A E - 0 0 77 -5,-0.2 -5,-2.8 -6,-0.1 2,-0.5 -0.376 32.4-147.6 -63.3 128.0 77.2 58.1 -16.3 48 86 A V E +F 41 0C 3 69,-0.4 2,-0.3 70,-0.3 -7,-0.2 -0.817 28.4 171.7 -93.5 128.4 79.7 57.8 -13.4 49 87 A Y E -F 40 0C 48 -9,-2.3 -9,-3.0 -2,-0.5 2,-0.3 -0.991 36.0-106.8-144.6 155.0 82.6 55.6 -14.1 50 88 A M E -F 39 0C 40 -2,-0.3 3,-0.2 -11,-0.2 -11,-0.1 -0.559 23.8-156.4 -78.7 139.2 86.0 54.4 -12.8 51 89 A T S S+ 0 0 48 -13,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.641 76.4 37.9 -94.1 -18.3 89.0 55.9 -14.6 52 90 A D > + 0 0 39 1,-0.1 4,-2.9 2,-0.1 5,-0.2 -0.764 56.0 179.2-138.5 90.0 91.9 53.4 -14.0 53 91 A S H >>S+ 0 0 62 -2,-0.3 4,-2.6 1,-0.2 5,-1.5 0.840 82.8 55.9 -63.3 -32.3 90.8 49.8 -14.1 54 92 A W H >>S+ 0 0 112 3,-0.2 5,-2.7 1,-0.2 4,-0.9 0.981 114.8 38.0 -63.7 -51.1 94.4 48.5 -13.4 55 93 A A H 45S+ 0 0 0 3,-0.2 21,-2.7 1,-0.2 -2,-0.2 0.902 122.4 44.8 -64.5 -41.3 94.7 50.5 -10.2 56 94 A D H <5S- 0 0 2 -4,-2.9 21,-2.3 19,-0.2 22,-0.4 0.930 137.0 -8.7 -70.9 -48.0 91.1 50.0 -9.2 57 95 A I H <5S+ 0 0 40 -4,-2.6 17,-2.2 -5,-0.2 18,-0.2 0.511 123.4 56.7-134.8 -4.6 90.5 46.3 -9.8 58 96 A E T << + 0 0 86 -5,-1.5 -4,-0.2 -4,-0.9 -3,-0.2 0.780 67.8 105.9-105.0 -29.3 93.4 44.6 -11.6 59 97 A K < - 0 0 33 -5,-2.7 16,-2.7 -6,-0.3 2,-0.7 -0.294 59.5-144.7 -57.3 131.5 96.6 45.1 -9.7 60 98 A H - 0 0 42 14,-0.2 -1,-0.1 4,-0.1 3,-0.1 -0.881 15.2-168.9-100.5 116.5 97.7 42.0 -8.0 61 99 A Y > - 0 0 16 -2,-0.7 3,-2.0 1,-0.2 2,-0.2 -0.445 48.4 -72.3 -90.3 173.8 99.3 42.6 -4.6 62 100 A P T 3 S+ 0 0 131 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.506 128.3 41.2 -67.5 138.0 101.1 39.7 -2.9 63 101 A G T 3 S+ 0 0 66 1,-0.3 2,-0.6 -2,-0.2 -3,-0.0 0.311 88.1 116.9 107.5 -8.0 98.2 37.5 -1.7 64 102 A D < - 0 0 12 -3,-2.0 -1,-0.3 331,-0.1 2,-0.1 -0.856 62.9-129.9-100.4 122.5 96.2 37.9 -4.9 65 103 A S - 0 0 30 -2,-0.6 -4,-0.0 1,-0.1 330,-0.0 -0.408 15.9-166.6 -71.6 139.0 95.6 34.8 -6.9 66 104 A W S S+ 0 0 215 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.627 90.1 42.7 -94.1 -19.2 96.4 34.7 -10.6 67 105 A S S S+ 0 0 103 2,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.486 75.3 122.6-109.6 -4.2 94.5 31.4 -11.1 68 106 A D - 0 0 76 1,-0.1 4,-0.2 3,-0.0 2,-0.1 -0.298 59.6-126.5 -57.9 141.6 91.3 31.6 -9.0 69 107 A T + 0 0 133 2,-0.1 2,-0.2 318,-0.0 -1,-0.1 -0.481 64.3 52.7 -87.1 164.2 88.2 31.1 -11.2 70 108 A G S S- 0 0 53 -2,-0.1 2,-1.0 317,-0.1 316,-0.1 -0.465 98.8 -56.4 107.3 175.3 85.3 33.6 -11.3 71 109 A N S S+ 0 0 72 314,-0.2 316,-1.7 -2,-0.2 317,-0.4 -0.837 70.5 179.9 -97.7 92.1 84.9 37.3 -11.9 72 110 A N - 0 0 28 -2,-1.0 2,-0.4 314,-0.2 -2,-0.1 -0.758 25.2-142.2-107.3 146.3 87.2 38.6 -9.2 73 111 A V + 0 0 0 -2,-0.3 -15,-0.1 1,-0.1 2,-0.1 -0.850 31.0 152.0-102.3 133.6 88.1 42.1 -8.0 74 112 A Y > + 0 0 19 -17,-2.2 4,-2.2 -2,-0.4 3,-0.3 -0.072 33.7 79.2-125.8-128.5 91.7 42.9 -6.9 75 113 A G H > S- 0 0 0 -16,-2.7 4,-1.3 -18,-0.2 -19,-0.2 -0.018 111.1 -34.9 53.1-158.8 93.5 46.3 -7.2 76 114 A C H > S+ 0 0 0 -21,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.846 134.8 65.3 -63.5 -35.6 92.9 49.0 -4.6 77 115 A I H > S+ 0 0 1 -21,-2.3 4,-2.1 -3,-0.3 -1,-0.2 0.910 101.3 47.0 -57.0 -47.2 89.2 48.0 -4.2 78 116 A K H X S+ 0 0 3 -4,-2.2 4,-2.4 -22,-0.4 -1,-0.2 0.923 113.1 49.8 -62.1 -42.4 90.0 44.5 -2.8 79 117 A Q H X S+ 0 0 20 -4,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.886 109.1 51.3 -64.5 -37.5 92.5 46.0 -0.3 80 118 A L H X S+ 0 0 4 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.909 109.4 50.5 -66.5 -39.5 90.0 48.7 0.8 81 119 A Y H X S+ 0 0 2 -4,-2.1 4,-0.8 1,-0.2 3,-0.5 0.925 108.3 52.3 -63.7 -44.7 87.4 46.0 1.5 82 120 A L H >X S+ 0 0 51 -4,-2.4 4,-0.9 1,-0.2 3,-0.9 0.890 106.8 53.4 -59.6 -37.5 89.8 44.0 3.5 83 121 A L H 3X S+ 0 0 21 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.808 98.9 63.6 -66.0 -29.2 90.6 47.1 5.6 84 122 A K H 3< S+ 0 0 1 -4,-1.4 -1,-0.2 -3,-0.5 6,-0.2 0.784 102.0 50.9 -66.9 -23.5 86.8 47.4 6.3 85 123 A K H << S+ 0 0 13 -3,-0.9 3,-0.3 -4,-0.8 -1,-0.2 0.759 107.4 53.5 -81.9 -24.4 87.1 44.1 8.1 86 124 A Q H < S+ 0 0 117 -4,-0.9 2,-0.4 1,-0.3 -2,-0.2 0.816 123.1 25.2 -77.9 -33.1 90.0 45.3 10.2 87 125 A N >< - 0 0 21 -4,-1.7 3,-2.4 3,-0.1 -1,-0.3 -0.864 65.0-168.9-136.1 99.9 88.1 48.4 11.4 88 126 A R T 3 S+ 0 0 60 -2,-0.4 289,-2.7 -3,-0.3 -1,-0.1 0.627 90.0 60.2 -64.1 -13.1 84.4 48.0 11.4 89 127 A N T 3 S+ 0 0 14 287,-0.2 2,-0.7 -58,-0.1 -1,-0.3 0.394 82.4 101.3 -94.1 2.7 84.1 51.8 12.0 90 128 A L < - 0 0 0 -3,-2.4 2,-0.4 -6,-0.2 -57,-0.2 -0.790 54.5-167.0 -91.2 114.9 86.0 52.6 8.7 91 129 A K E -e 33 0C 5 -59,-2.7 -57,-2.6 -2,-0.7 2,-0.5 -0.808 6.1-154.2-100.8 142.1 83.7 53.7 5.9 92 130 A V E -e 34 0C 2 -2,-0.4 40,-3.3 -59,-0.2 41,-0.7 -0.969 13.7-172.0-118.3 118.7 85.0 53.8 2.3 93 131 A L E -eg 35 133C 0 -59,-2.9 -57,-3.3 -2,-0.5 2,-0.5 -0.807 24.8-124.4-110.6 151.3 83.3 56.2 -0.1 94 132 A L E -eg 36 134C 0 39,-1.9 41,-3.0 -2,-0.3 2,-0.6 -0.835 26.1-146.2 -89.5 125.8 83.8 56.7 -3.8 95 133 A S E -eg 37 135C 0 -59,-3.1 -56,-2.2 -2,-0.5 -57,-0.6 -0.872 12.4-159.7 -98.9 124.7 84.6 60.3 -4.5 96 134 A I E +eg 39 136C 0 39,-3.4 41,-3.2 -2,-0.6 2,-0.5 -0.888 55.3 7.7-106.9 127.0 83.2 61.5 -7.9 97 135 A G E + g 0 137C 1 -58,-2.6 4,-0.5 -2,-0.5 41,-0.2 -0.932 55.5 179.2 117.1-123.9 84.7 64.6 -9.6 98 136 A G > - 0 0 0 39,-2.8 4,-1.6 -2,-0.5 41,-0.4 -0.167 58.4 -65.2 94.3 166.2 87.8 66.5 -8.6 99 137 A W T 4 S+ 0 0 52 1,-0.2 -1,-0.2 2,-0.2 40,-0.0 0.844 131.9 50.0 -60.2 -36.6 89.2 69.5 -10.4 100 138 A T T 4 S+ 0 0 98 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.925 118.4 35.9 -70.5 -41.8 90.1 67.7 -13.6 101 139 A Y T >4 S+ 0 0 58 -4,-0.5 3,-2.0 1,-0.2 4,-0.2 0.573 89.9 95.4 -88.9 -9.3 86.7 66.0 -14.1 102 140 A S G >X + 0 0 5 -4,-1.6 3,-1.7 1,-0.3 4,-0.6 0.711 66.8 73.4 -57.6 -25.2 84.5 68.8 -12.8 103 141 A P G 34 S+ 0 0 92 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.780 92.6 61.6 -61.7 -17.6 83.8 70.4 -16.2 104 142 A N G <> S+ 0 0 37 -3,-2.0 4,-1.7 1,-0.2 -2,-0.2 0.654 87.3 72.6 -80.6 -14.4 81.6 67.3 -16.8 105 143 A F H <> S+ 0 0 0 -3,-1.7 4,-3.0 -4,-0.2 5,-0.3 0.951 88.3 56.7 -66.6 -52.6 79.2 68.0 -13.9 106 144 A A H X S+ 0 0 22 -4,-0.6 4,-0.7 1,-0.2 -1,-0.2 0.923 115.3 36.6 -47.7 -55.0 77.2 71.0 -15.3 107 145 A P H >4 S+ 0 0 52 0, 0.0 3,-1.0 0, 0.0 4,-0.4 0.944 116.4 52.5 -67.3 -44.5 76.1 69.1 -18.4 108 146 A A H >< S+ 0 0 3 -4,-1.7 3,-0.6 1,-0.2 -2,-0.2 0.901 115.7 40.7 -55.6 -44.0 75.6 65.8 -16.7 109 147 A A H 3< S+ 0 0 2 -4,-3.0 -1,-0.2 1,-0.2 -3,-0.1 0.529 92.3 88.5 -84.4 -4.8 73.4 67.3 -14.0 110 148 A S T << S+ 0 0 63 -3,-1.0 2,-0.3 -4,-0.7 -1,-0.2 0.636 87.4 48.7 -70.8 -15.7 71.4 69.6 -16.4 111 149 A T S <> S- 0 0 72 -3,-0.6 4,-2.8 -4,-0.4 5,-0.2 -0.921 78.7-124.4-127.5 155.6 68.7 67.1 -17.2 112 150 A D H > S+ 0 0 74 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.888 113.4 48.8 -59.8 -44.3 66.5 64.7 -15.3 113 151 A A H > S+ 0 0 71 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.883 112.4 50.2 -64.3 -38.6 67.7 61.6 -17.2 114 152 A G H > S+ 0 0 5 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.930 111.5 46.2 -64.2 -48.4 71.3 62.7 -16.7 115 153 A R H X S+ 0 0 27 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.903 115.3 48.7 -62.0 -39.9 70.8 63.2 -12.9 116 154 A K H X S+ 0 0 102 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.860 111.6 46.8 -69.7 -36.2 69.0 59.9 -12.8 117 155 A N H X S+ 0 0 52 -4,-2.2 4,-2.8 2,-0.2 -69,-0.4 0.849 108.8 56.9 -74.2 -32.9 71.6 57.9 -14.7 118 156 A F H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 -70,-0.3 0.975 111.2 43.7 -56.8 -54.7 74.4 59.5 -12.5 119 157 A A H X S+ 0 0 2 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.904 115.4 47.7 -57.5 -48.2 72.6 58.1 -9.4 120 158 A K H X S+ 0 0 156 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.894 115.2 43.0 -64.4 -42.7 72.0 54.7 -11.0 121 159 A T H X S+ 0 0 25 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.862 113.6 51.7 -75.3 -32.7 75.5 54.2 -12.3 122 160 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.3 -2,-0.2 0.899 110.7 48.6 -68.7 -38.7 77.2 55.5 -9.1 123 161 A V H X S+ 0 0 8 -4,-2.1 4,-2.5 -5,-0.3 -1,-0.2 0.827 106.4 56.7 -70.8 -28.9 75.1 53.1 -7.0 124 162 A K H X S+ 0 0 93 -4,-1.4 4,-1.8 2,-0.2 5,-0.2 0.936 106.9 49.2 -66.8 -41.6 76.0 50.2 -9.3 125 163 A L H X S+ 0 0 29 -4,-1.8 4,-3.2 1,-0.2 5,-0.2 0.947 111.3 51.0 -60.3 -44.5 79.7 50.9 -8.6 126 164 A L H X>S+ 0 0 0 -4,-2.1 4,-1.2 1,-0.2 5,-1.1 0.911 110.1 48.2 -58.5 -41.8 78.8 51.0 -4.9 127 165 A Q H <5S+ 0 0 39 -4,-2.5 -1,-0.2 1,-0.2 256,-0.2 0.795 119.7 38.1 -73.8 -25.0 77.0 47.6 -5.0 128 166 A D H <5S+ 0 0 5 -4,-1.8 258,-0.3 -3,-0.2 -2,-0.2 0.871 121.0 40.6 -89.0 -42.3 79.8 46.0 -6.9 129 167 A L H <5S- 0 0 9 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.429 106.4-114.1 -91.6 -2.4 82.9 47.5 -5.3 130 168 A G T <5 + 0 0 2 -4,-1.2 -38,-0.2 -5,-0.2 -3,-0.2 0.869 52.9 164.4 75.9 38.8 81.8 47.5 -1.7 131 169 A F < - 0 0 2 -5,-1.1 -38,-0.2 -6,-0.2 -1,-0.2 -0.496 38.1-146.7 -88.0 160.5 81.5 51.2 -0.9 132 170 A D S S- 0 0 3 -40,-3.3 43,-2.5 1,-0.2 2,-0.3 0.389 73.5 -40.5-100.7 -2.6 79.7 52.8 2.1 133 171 A G E -gh 93 175C 0 -41,-0.7 -39,-1.9 41,-0.3 2,-0.4 -0.987 63.2 -85.3 166.7-168.7 78.7 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 -0.981 18.1-156.4-136.0 144.1 79.6 58.5 -2.3 135 173 A D E -gh 95 177C 0 -41,-3.0 -39,-3.4 -2,-0.4 2,-0.6 -0.969 12.6-150.9-118.5 131.9 81.4 61.9 -2.1 136 174 A I E -gh 96 178C 0 41,-2.2 43,-2.0 -2,-0.4 2,-0.6 -0.914 11.3-175.3-110.0 122.6 80.7 64.5 -4.8 137 175 A D E +g 97 0C 0 -41,-3.2 -39,-2.8 -2,-0.6 2,-0.7 -0.723 10.9 169.9-119.1 80.4 83.5 66.9 -5.5 138 176 A W - 0 0 8 -2,-0.6 2,-0.6 41,-0.3 -39,-0.1 -0.838 26.5-143.4 -98.1 112.3 82.2 69.4 -8.0 139 177 A E S S- 0 0 26 -2,-0.7 -37,-0.1 -41,-0.4 -34,-0.0 -0.828 72.9 -16.9-116.2 92.1 84.7 72.3 -8.5 140 178 A Y - 0 0 70 -2,-0.6 -1,-0.3 1,-0.1 40,-0.0 0.649 44.8-144.2-149.3 157.7 82.6 74.4 -8.8 141 179 A P - 0 0 6 0, 0.0 48,-0.1 0, 0.0 49,-0.1 -0.349 28.9-166.3 -55.3 131.8 78.9 75.2 -9.4 142 180 A E + 0 0 147 1,-0.1 2,-0.3 47,-0.1 3,-0.0 0.586 56.1 9.1-100.6 -12.5 79.1 78.5 -11.4 143 181 A N S > S- 0 0 71 1,-0.1 4,-2.7 46,-0.0 5,-0.2 -0.951 83.6 -86.2-157.0 175.8 75.6 79.8 -11.4 144 182 A D H > S+ 0 0 103 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.864 121.4 55.2 -59.2 -38.3 72.1 79.5 -9.9 145 183 A Q H > S+ 0 0 117 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.939 111.9 43.8 -62.0 -44.8 71.0 76.9 -12.5 146 184 A Q H > S+ 0 0 20 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.917 111.2 53.2 -66.4 -41.2 74.0 74.7 -11.6 147 185 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 44,-0.2 0.909 112.5 47.7 -61.0 -35.7 73.5 75.2 -7.9 148 186 A N H X S+ 0 0 62 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.926 111.0 47.7 -68.4 -46.5 69.9 74.1 -8.5 149 187 A D H X S+ 0 0 9 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.881 106.9 59.1 -62.0 -37.8 70.9 71.1 -10.6 150 188 A F H X S+ 0 0 7 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.938 106.7 46.8 -59.2 -46.0 73.4 70.1 -7.9 151 189 A V H X S+ 0 0 7 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.927 112.9 49.3 -61.7 -41.0 70.6 69.9 -5.3 152 190 A L H X S+ 0 0 56 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.885 110.4 51.3 -65.8 -36.5 68.5 67.9 -7.7 153 191 A L H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.943 108.2 51.7 -63.5 -47.6 71.5 65.6 -8.4 154 192 A L H X S+ 0 0 0 -4,-2.7 4,-3.2 1,-0.2 5,-0.2 0.908 109.0 50.1 -57.0 -43.8 72.0 65.0 -4.6 155 193 A K H X S+ 0 0 87 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.912 109.7 51.5 -61.7 -42.6 68.3 64.1 -4.1 156 194 A E H X S+ 0 0 48 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.915 113.8 43.4 -61.5 -43.2 68.5 61.6 -7.0 157 195 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.934 112.6 52.5 -69.2 -43.4 71.6 60.0 -5.4 158 196 A R H X S+ 0 0 20 -4,-3.2 4,-2.1 -5,-0.2 -2,-0.2 0.936 111.6 47.5 -56.7 -45.7 70.1 60.0 -1.9 159 197 A T H X S+ 0 0 82 -4,-2.7 4,-2.3 -5,-0.2 -1,-0.2 0.923 111.5 48.7 -63.0 -44.6 67.0 58.3 -3.3 160 198 A A H X S+ 0 0 23 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.914 110.7 51.2 -65.0 -40.2 69.0 55.6 -5.2 161 199 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.927 111.7 47.6 -61.5 -43.9 71.2 54.8 -2.2 162 200 A D H X S+ 0 0 76 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.890 112.8 48.1 -65.0 -38.6 68.1 54.4 -0.0 163 201 A S H X S+ 0 0 81 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.916 111.8 49.3 -69.0 -41.3 66.3 52.2 -2.6 164 202 A Y H X S+ 0 0 14 -4,-2.7 4,-3.1 -5,-0.2 5,-0.2 0.923 113.0 48.9 -63.5 -40.3 69.4 50.0 -3.0 165 203 A S H X S+ 0 0 2 -4,-2.4 4,-2.6 -5,-0.2 6,-1.7 0.914 106.1 53.7 -67.6 -42.3 69.7 49.7 0.7 166 204 A A H < S+ 0 0 80 -4,-2.3 4,-0.2 4,-0.2 -1,-0.2 0.913 118.9 38.6 -59.6 -36.4 66.1 48.8 1.3 167 205 A A H < S+ 0 0 73 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.870 135.5 12.1 -82.1 -38.8 66.6 46.0 -1.2 168 206 A N H < S+ 0 0 47 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.326 125.2 44.6-127.6 10.8 70.1 44.7 -0.5 169 207 A A S >< S- 0 0 14 -4,-2.6 3,-2.5 -5,-0.2 -3,-0.1 0.145 97.1-112.2-142.0 25.0 71.4 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 0.782 82.8 -52.0 49.9 30.2 68.6 45.8 5.3 171 209 A G T 3 S+ 0 0 52 -6,-1.7 -1,-0.3 1,-0.2 -5,-0.2 0.524 83.6 171.9 87.9 2.5 68.2 49.5 5.4 172 210 A Q < - 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0 0 2 -289,-3.4 2,-0.5 -293,-0.2 -286,-0.1 -0.189 26.6-100.1 -78.2-180.0 85.1 14.3 20.2 774 416 B E + 0 0 22 1,-0.1 -1,-0.1 -248,-0.1 -294,-0.0 -0.909 37.3 170.3-104.9 128.1 87.9 16.6 19.0 775 417 B L + 0 0 40 -2,-0.5 2,-0.6 1,-0.1 13,-0.2 0.575 55.3 86.2-110.3 -15.5 87.4 20.4 19.0 776 418 B D + 0 0 88 -211,-0.1 10,-0.1 11,-0.1 11,-0.1 -0.787 39.0 165.8 -99.1 119.5 91.0 21.5 18.4 777 419 B Y > + 0 0 0 -2,-0.6 3,-1.3 8,-0.3 11,-0.1 -0.750 7.8 173.7-129.6 77.8 92.2 21.7 14.8 778 420 B P T 3 S+ 0 0 48 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.655 76.2 43.9 -60.2 -28.0 95.5 23.8 15.1 779 421 B V T 3 S+ 0 0 60 -256,-0.2 2,-0.3 -215,-0.1 -256,-0.1 0.049 79.7 135.9-110.8 27.2 96.7 23.5 11.5 780 422 B S < - 0 0 2 -3,-1.3 -256,-0.2 1,-0.1 6,-0.1 -0.556 54.8-141.0 -73.5 134.7 93.3 24.2 9.9 781 423 B Q S S+ 0 0 84 -2,-0.3 2,-0.7 4,-0.0 -314,-0.3 0.622 83.1 88.0 -70.0 -11.9 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 -0.810 66.2-157.6 -96.5 117.1 90.3 28.1 8.1 783 425 B D H > S+ 0 0 41 -316,-2.3 4,-1.6 -2,-0.7 6,-0.2 0.895 90.1 51.4 -57.5 -47.6 90.7 30.9 10.7 784 426 B N H 4>S+ 0 0 15 -317,-0.5 5,-3.2 1,-0.2 6,-0.3 0.916 116.7 38.9 -60.9 -39.6 87.2 30.6 12.2 785 427 B L H >45S+ 0 0 1 3,-0.2 3,-2.4 1,-0.2 -8,-0.3 0.911 111.6 56.1 -77.1 -42.3 87.4 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 0.837 109.2 50.5 -56.6 -32.2 91.1 26.8 13.9 787 429 B N T 3<5S- 0 0 100 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.193 127.3 -99.6 -94.1 16.8 90.0 29.3 16.5 788 430 B G T < 5 - 0 0 14 -3,-2.4 -3,-0.2 1,-0.2 -2,-0.1 0.678 57.6 -81.4 79.7 17.5 87.1 27.1 17.7 789 431 B M < 0 0 4 -5,-3.2 -1,-0.2 -6,-0.2 -4,-0.1 0.959 360.0 360.0 53.6 67.5 84.3 28.9 15.9 790 432 B Q 0 0 185 -6,-0.3 -1,-0.1 -3,-0.1 -3,-0.1 -0.437 360.0 360.0 -80.2 360.0 83.5 31.8 18.1 791 !* 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 0.0 792 800 A X 0 0 114 0, 0.0 -584,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 94.4 70.9 -8.4 793 !* 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 0.0 794 900 B X 0 0 126 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 71.1 4.1 -4.9