==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-JUN-06 2IUZ . COMPND 2 MOLECULE: CHITINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS; . AUTHOR A.W.SCHUTTELKOPF,O.A.ANDERSEN,F.V.RAO,M.ALLWOOD,C.M.LLOYD, . 789 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29510.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 562 71.2 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 . 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 7.5 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 . 193 24.5 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 3 2 2 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 0 126 0, 0.0 2,-0.3 0, 0.0 374,-0.2 0.000 360.0 360.0 360.0 -53.4 75.9 53.8 17.2 2 40 A S B -A 374 0A 67 372,-1.9 372,-2.8 370,-0.0 2,-0.1 -0.996 360.0-109.3-158.7 154.1 76.9 57.3 18.5 3 41 A S + 0 0 110 -2,-0.3 2,-0.3 370,-0.2 372,-0.0 -0.317 54.5 111.2 -77.9 166.0 77.8 60.9 17.4 4 42 A G - 0 0 31 248,-0.1 368,-0.3 369,-0.1 369,-0.1 -0.959 64.1 -29.4 157.1-169.6 81.3 62.3 17.5 5 43 A Y B -b 372 0B 39 366,-2.1 368,-3.3 -2,-0.3 2,-0.3 -0.360 48.7-139.4 -76.5 152.1 84.1 63.5 15.2 6 44 A R E -c 342 0C 21 335,-1.8 337,-2.3 366,-0.2 2,-0.5 -0.812 4.7-155.6-105.1 153.2 84.7 62.1 11.7 7 45 A S E -c 343 0C 1 -2,-0.3 25,-3.2 335,-0.2 26,-2.3 -0.943 24.3-178.8-132.3 105.9 88.3 61.5 10.5 8 46 A V E +cd 344 33C 0 335,-2.9 337,-1.8 -2,-0.5 2,-0.4 -0.881 9.3 176.1-116.5 133.9 88.2 61.6 6.7 9 47 A V E -cd 345 34C 0 24,-2.3 26,-2.9 -2,-0.4 2,-0.4 -0.994 26.8-127.1-141.8 146.5 90.9 61.1 4.1 10 48 A Y E - d 0 35C 1 335,-2.2 338,-3.2 -2,-0.4 2,-0.5 -0.736 16.5-167.3 -86.3 131.7 91.2 60.9 0.4 11 49 A F E - d 0 36C 0 24,-2.7 26,-2.4 -2,-0.4 2,-0.5 -0.996 15.7-153.5-114.2 118.3 92.9 57.9 -1.0 12 50 A V E > - d 0 37C 0 -2,-0.5 3,-2.9 24,-0.2 4,-0.3 -0.835 14.2-136.1-100.7 129.6 93.6 58.7 -4.7 13 51 A N G > S+ 0 0 6 24,-3.2 3,-0.8 -2,-0.5 25,-0.1 0.713 102.4 60.3 -60.1 -19.6 93.9 55.8 -7.1 14 52 A W G > S+ 0 0 85 23,-0.2 3,-1.4 1,-0.2 5,-0.5 0.466 81.6 87.9 -83.5 0.4 97.0 57.1 -8.9 15 53 A A G < S+ 0 0 0 -3,-2.9 6,-3.1 1,-0.3 -1,-0.2 0.714 74.0 69.7 -69.1 -20.0 98.8 57.0 -5.5 16 54 A I G < S+ 0 0 9 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.1 0.613 98.0 54.8 -74.2 -9.3 99.8 53.4 -6.2 17 55 A Y S X S- 0 0 97 -3,-1.4 3,-1.8 4,-0.1 -2,-0.1 0.669 124.7 -5.3 -90.3-109.1 102.1 54.6 -9.0 18 56 A G T 3 S+ 0 0 52 1,-0.3 -3,-0.1 -4,-0.3 -2,-0.1 0.859 135.1 53.9 -55.0 -41.4 104.9 57.1 -8.4 19 57 A R T 3 S- 0 0 47 -5,-0.5 -1,-0.3 2,-0.1 -3,-0.1 0.617 95.1-146.9 -70.2 -12.3 103.8 57.8 -4.8 20 58 A N < + 0 0 122 -3,-1.8 2,-0.5 1,-0.2 -4,-0.2 0.845 47.4 144.4 48.0 41.7 104.0 54.0 -4.2 21 59 A H - 0 0 16 -6,-3.1 -1,-0.2 -7,-0.1 -2,-0.1 -0.952 25.2-179.6-116.5 125.8 101.1 54.3 -1.7 22 60 A N > - 0 0 18 -2,-0.5 3,-2.5 -3,-0.1 4,-0.3 -0.784 43.2-101.2-122.4 164.4 98.5 51.6 -1.4 23 61 A P G > S+ 0 0 0 0, 0.0 3,-2.8 0, 0.0 -1,-0.1 0.866 117.3 66.8 -51.7 -39.9 95.3 51.1 0.6 24 62 A Q G 3 S+ 0 0 78 1,-0.3 4,-0.1 3,-0.1 -3,-0.0 0.665 94.5 60.3 -54.8 -19.5 97.2 48.8 3.0 25 63 A D G < S+ 0 0 92 -3,-2.5 -1,-0.3 2,-0.1 -4,-0.0 0.530 79.1 113.8 -86.4 -7.8 99.2 51.9 4.1 26 64 A L S < S- 0 0 10 -3,-2.8 2,-2.0 -4,-0.3 3,-0.2 -0.358 75.8-124.5 -66.6 143.5 96.1 53.7 5.3 27 65 A P > + 0 0 25 0, 0.0 3,-2.5 0, 0.0 4,-0.2 -0.416 42.0 171.4 -84.1 65.7 95.9 54.4 9.0 28 66 A V G > + 0 0 17 -2,-2.0 3,-1.1 1,-0.3 -2,-0.0 0.742 68.0 59.9 -51.7 -29.8 92.5 52.6 9.3 29 67 A E G 3 S+ 0 0 104 1,-0.2 -1,-0.3 -3,-0.2 -3,-0.0 0.773 107.9 47.2 -73.1 -16.9 92.3 52.7 13.0 30 68 A R G < S+ 0 0 91 -3,-2.5 2,-0.3 338,-0.0 -1,-0.2 0.205 103.6 74.4-106.9 15.4 92.5 56.5 13.0 31 69 A L < - 0 0 0 -3,-1.1 -23,-0.2 -4,-0.2 3,-0.1 -0.915 45.9-173.3-128.3 152.8 89.9 57.1 10.3 32 70 A T S S+ 0 0 0 -25,-3.2 59,-3.1 -2,-0.3 2,-0.4 0.624 81.3 28.8-110.4 -27.3 86.1 56.9 10.1 33 71 A H E -de 8 91C 0 -26,-2.3 -24,-2.3 57,-0.2 2,-0.5 -0.993 54.7-165.5-142.0 133.5 86.0 57.6 6.3 34 72 A V E -de 9 92C 0 57,-2.6 59,-2.9 -2,-0.4 2,-0.7 -0.961 14.1-153.0-112.1 130.9 88.1 57.0 3.2 35 73 A L E -de 10 93C 0 -26,-2.9 -24,-2.7 -2,-0.5 2,-0.9 -0.921 11.5-149.9-104.0 111.3 87.1 58.9 0.0 36 74 A Y E -de 11 94C 1 57,-3.1 59,-3.0 -2,-0.7 2,-0.3 -0.749 29.3-118.1 -87.4 109.2 88.3 56.8 -3.0 37 75 A A E +de 12 95C 0 -26,-2.4 -24,-3.2 -2,-0.9 -23,-0.2 -0.807 58.8 4.0-105.8 143.0 89.1 59.3 -5.8 38 76 A F E + 0 0 17 57,-0.6 13,-0.6 -2,-0.3 2,-0.3 0.604 36.5 165.5-136.5 147.8 88.0 59.7 -8.5 39 77 A A E -Fe 50 96C 0 56,-2.2 58,-2.3 -3,-0.2 11,-0.2 -0.701 36.1-138.9 -93.4 155.5 85.2 58.2 -10.6 40 78 A N E -F 49 0C 16 9,-2.9 9,-2.5 -2,-0.3 2,-0.4 -0.576 6.8-130.0-108.9 176.1 84.4 60.4 -13.7 41 79 A V E -F 48 0C 1 7,-0.2 7,-0.2 60,-0.2 6,-0.1 -0.995 12.7-126.9-134.5 133.3 81.1 61.3 -15.3 42 80 A R > - 0 0 103 5,-3.0 4,-3.3 -2,-0.4 3,-0.5 -0.692 19.3-152.9 -78.4 113.4 79.9 61.1 -18.9 43 81 A P T 4 S+ 0 0 39 0, 0.0 -1,-0.2 0, 0.0 71,-0.1 0.778 91.5 46.3 -59.5 -27.5 78.6 64.7 -19.7 44 82 A E T 4 S+ 0 0 170 1,-0.1 70,-0.1 3,-0.1 -2,-0.0 0.743 128.2 21.2 -89.9 -21.7 76.2 63.5 -22.3 45 83 A T T 4 S- 0 0 64 -3,-0.5 72,-0.2 2,-0.1 3,-0.1 0.555 91.6-124.3-120.6 -15.9 74.7 60.6 -20.4 46 84 A G < + 0 0 0 -4,-3.3 75,-0.1 1,-0.3 2,-0.0 0.395 55.3 156.3 83.8 -5.3 75.3 61.3 -16.7 47 85 A E - 0 0 68 -5,-0.2 -5,-3.0 -6,-0.1 2,-0.4 -0.318 33.8-147.0 -59.8 133.3 77.0 57.9 -16.4 48 86 A V E +F 41 0C 3 69,-0.4 2,-0.3 70,-0.3 -7,-0.2 -0.840 26.1 174.0-100.1 132.9 79.5 57.6 -13.5 49 87 A Y E -F 40 0C 53 -9,-2.5 -9,-2.9 -2,-0.4 2,-0.1 -0.991 35.1-103.9-145.5 154.4 82.4 55.3 -14.1 50 88 A M E -F 39 0C 40 -2,-0.3 3,-0.2 -11,-0.2 -11,-0.2 -0.473 26.8-150.9 -72.6 147.3 85.8 54.2 -12.7 51 89 A T S S+ 0 0 43 -13,-0.6 2,-0.1 1,-0.2 -1,-0.1 0.385 76.8 32.6-106.6 3.5 88.8 55.7 -14.2 52 90 A D > - 0 0 38 1,-0.1 4,-3.4 2,-0.0 5,-0.3 -0.589 56.0-175.7-160.0 86.5 91.7 53.2 -13.9 53 91 A S H >>S+ 0 0 63 1,-0.2 4,-2.6 2,-0.2 5,-1.7 0.860 85.1 55.1 -58.1 -35.5 90.7 49.6 -14.1 54 92 A W H >>S+ 0 0 111 3,-0.2 5,-3.2 1,-0.2 4,-1.0 0.985 116.9 35.4 -62.6 -53.1 94.2 48.3 -13.4 55 93 A A H 45S+ 0 0 0 3,-0.2 21,-2.8 1,-0.2 22,-0.2 0.923 122.9 45.5 -63.8 -46.9 94.5 50.3 -10.2 56 94 A D H <5S- 0 0 1 -4,-3.4 21,-2.5 19,-0.2 22,-0.4 0.947 137.7 -9.4 -65.3 -52.1 90.8 49.9 -9.2 57 95 A I H <5S+ 0 0 39 -4,-2.6 17,-2.3 -5,-0.3 18,-0.2 0.520 124.0 55.2-132.0 -3.0 90.3 46.2 -9.8 58 96 A E T << + 0 0 88 -5,-1.7 -4,-0.2 -4,-1.0 -3,-0.2 0.778 68.1 106.6-105.5 -29.7 93.1 44.5 -11.6 59 97 A K < - 0 0 31 -5,-3.2 16,-2.8 -6,-0.3 2,-0.6 -0.250 60.8-141.6 -55.2 133.9 96.4 45.0 -9.7 60 98 A H - 0 0 45 14,-0.2 -1,-0.1 4,-0.1 3,-0.1 -0.883 20.0-177.0-102.3 123.3 97.4 41.9 -7.9 61 99 A Y > - 0 0 17 -2,-0.6 3,-2.1 1,-0.2 14,-0.0 -0.541 50.8 -64.2-102.5 175.0 99.0 42.3 -4.5 62 100 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.373 128.5 35.5 -61.9 138.1 100.3 39.4 -2.4 63 101 A G T 3 S+ 0 0 67 1,-0.3 2,-0.7 -3,-0.1 -3,-0.0 0.274 88.6 120.2 100.6 -11.3 97.4 37.1 -1.6 64 102 A D < - 0 0 10 -3,-2.1 -1,-0.3 2,-0.0 2,-0.1 -0.802 60.4-135.6 -93.0 116.6 95.7 37.8 -4.9 65 103 A S - 0 0 31 -2,-0.7 -4,-0.0 1,-0.1 -1,-0.0 -0.389 15.6-164.7 -71.2 143.4 95.3 34.6 -6.9 66 104 A W S S+ 0 0 211 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.670 92.6 43.0 -96.1 -22.9 96.1 34.5 -10.6 67 105 A S S S+ 0 0 101 2,-0.1 2,-0.1 0, 0.0 -1,-0.1 0.390 77.3 128.3-104.5 0.3 94.3 31.2 -11.1 68 106 A D - 0 0 94 1,-0.1 4,-0.2 4,-0.0 2,-0.1 -0.380 55.3-134.3 -60.0 127.1 91.1 31.9 -9.1 69 107 A T + 0 0 129 -2,-0.1 2,-0.1 2,-0.1 -1,-0.1 -0.404 61.6 49.9 -81.2 161.9 88.1 31.1 -11.3 70 108 A G S S- 0 0 52 -2,-0.1 2,-1.0 317,-0.1 316,-0.1 -0.467 101.3 -53.9 106.3 178.0 85.1 33.5 -11.4 71 109 A N S S+ 0 0 72 314,-0.2 316,-1.6 -2,-0.1 317,-0.4 -0.811 70.9 178.7 -98.6 90.8 84.6 37.2 -11.9 72 110 A N - 0 0 25 -2,-1.0 2,-0.4 314,-0.2 -2,-0.1 -0.762 25.0-143.1-107.6 145.2 86.9 38.6 -9.2 73 111 A V + 0 0 0 -2,-0.3 -15,-0.1 1,-0.1 2,-0.1 -0.826 31.0 151.4-102.3 136.2 87.9 42.0 -8.1 74 112 A Y > + 0 0 17 -17,-2.3 4,-2.2 -2,-0.4 3,-0.3 -0.132 32.7 79.2-129.8-130.1 91.4 42.9 -7.0 75 113 A G H > S- 0 0 0 -16,-2.8 4,-1.3 -18,-0.2 -19,-0.2 -0.063 111.7 -33.3 53.7-156.5 93.3 46.1 -7.2 76 114 A C H > S+ 0 0 0 -21,-2.8 4,-2.7 1,-0.2 5,-0.2 0.855 134.6 65.2 -64.2 -36.2 92.6 48.8 -4.6 77 115 A I H > S+ 0 0 3 -21,-2.5 4,-2.3 -3,-0.3 -1,-0.2 0.928 101.7 46.5 -55.7 -49.4 89.0 47.9 -4.3 78 116 A K H X S+ 0 0 8 -4,-2.2 4,-2.5 -22,-0.4 -1,-0.2 0.927 112.9 50.7 -59.5 -43.6 89.7 44.5 -2.8 79 117 A Q H X S+ 0 0 19 -4,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.896 109.6 49.9 -62.7 -39.4 92.2 45.9 -0.4 80 118 A L H X S+ 0 0 4 -4,-2.7 4,-1.7 2,-0.2 -1,-0.2 0.901 109.2 52.0 -65.7 -39.9 89.7 48.6 0.8 81 119 A Y H X S+ 0 0 3 -4,-2.3 4,-0.9 -5,-0.2 3,-0.4 0.947 108.5 51.3 -61.7 -44.3 87.1 45.9 1.3 82 120 A L H >X S+ 0 0 38 -4,-2.5 4,-0.9 1,-0.3 3,-0.6 0.876 106.8 53.8 -61.2 -35.6 89.5 43.9 3.4 83 121 A L H 3X S+ 0 0 21 -4,-1.8 4,-2.0 1,-0.2 3,-0.3 0.832 99.3 63.1 -66.9 -30.5 90.3 47.0 5.5 84 122 A K H 3< S+ 0 0 1 -4,-1.7 6,-0.3 -3,-0.4 -1,-0.2 0.814 102.0 51.1 -64.6 -26.7 86.5 47.4 6.1 85 123 A K H << S+ 0 0 13 -4,-0.9 3,-0.3 -3,-0.6 -1,-0.2 0.776 107.7 52.3 -79.8 -24.3 86.7 44.0 7.9 86 124 A Q H < S+ 0 0 119 -4,-0.9 2,-0.4 -3,-0.3 -2,-0.2 0.836 123.1 27.1 -78.9 -32.9 89.6 45.2 10.1 87 125 A N >< - 0 0 22 -4,-2.0 3,-2.2 3,-0.1 -1,-0.3 -0.884 64.8-170.1-133.0 101.1 87.8 48.3 11.2 88 126 A R T 3 S+ 0 0 59 -2,-0.4 289,-2.7 -3,-0.3 -1,-0.1 0.598 89.9 60.1 -65.1 -12.4 84.0 48.0 11.2 89 127 A N T 3 S+ 0 0 14 287,-0.2 2,-0.7 -58,-0.1 -1,-0.3 0.424 81.7 101.2 -94.8 0.6 83.8 51.7 11.8 90 128 A L < - 0 0 0 -3,-2.2 2,-0.4 -6,-0.3 -57,-0.2 -0.761 54.4-167.3 -89.2 112.7 85.7 52.5 8.6 91 129 A K E -e 33 0C 4 -59,-3.1 -57,-2.6 -2,-0.7 2,-0.5 -0.811 5.6-155.7 -99.3 141.2 83.4 53.6 5.7 92 130 A V E -e 34 0C 2 -2,-0.4 40,-3.4 -59,-0.2 41,-0.6 -0.975 12.1-169.8-119.1 118.9 84.7 53.8 2.2 93 131 A L E -eg 35 133C 0 -59,-2.9 -57,-3.1 -2,-0.5 2,-0.6 -0.797 24.9-122.2-107.5 148.4 83.0 56.1 -0.2 94 132 A L E -eg 36 134C 0 39,-2.2 41,-3.0 -2,-0.3 2,-0.5 -0.797 28.7-145.8 -86.6 127.0 83.4 56.4 -3.9 95 133 A S E -eg 37 135C 0 -59,-3.0 -56,-2.2 -2,-0.6 -57,-0.6 -0.861 13.7-163.2 -99.7 126.4 84.4 60.0 -4.7 96 134 A I E +eg 39 136C 0 39,-3.3 41,-3.3 -2,-0.5 2,-0.5 -0.922 53.1 7.7-113.7 127.1 83.1 61.4 -8.0 97 135 A G E > + g 0 137C 0 -58,-2.3 4,-0.5 -2,-0.5 41,-0.2 -0.936 57.1 170.6 116.5-128.1 84.5 64.4 -9.6 98 136 A G H > - 0 0 1 39,-2.7 4,-2.0 -2,-0.5 41,-0.4 -0.276 61.1 -55.8 96.3 173.5 87.6 66.4 -8.6 99 137 A W H 4 S+ 0 0 145 1,-0.2 -1,-0.2 2,-0.2 40,-0.0 0.881 134.4 45.3 -57.4 -42.0 89.4 69.2 -10.4 100 138 A T H 4 S+ 0 0 119 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.912 120.9 35.2 -71.8 -41.2 90.0 67.2 -13.6 101 139 A Y H >< S+ 0 0 56 -4,-0.5 3,-2.2 1,-0.2 4,-0.2 0.590 88.0 94.9 -92.1 -10.8 86.5 65.8 -14.0 102 140 A S G >X + 0 0 6 -4,-2.0 3,-1.8 1,-0.3 4,-0.6 0.739 69.8 72.9 -54.8 -26.3 84.4 68.6 -12.7 103 141 A P G 34 S+ 0 0 94 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.765 91.6 61.7 -62.6 -17.0 83.7 70.1 -16.1 104 142 A N G <> S+ 0 0 38 -3,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.613 86.6 74.4 -82.5 -10.5 81.5 67.1 -16.8 105 143 A F H <> S+ 0 0 1 -3,-1.8 4,-3.3 -4,-0.2 5,-0.3 0.952 86.4 56.7 -67.7 -53.8 79.0 67.9 -14.0 106 144 A A H X S+ 0 0 21 -4,-0.6 4,-0.8 1,-0.2 -1,-0.2 0.916 115.6 36.5 -47.6 -54.1 77.0 70.8 -15.4 107 145 A P H >4 S+ 0 0 47 0, 0.0 3,-0.9 0, 0.0 4,-0.5 0.942 116.7 53.0 -68.1 -42.6 76.0 68.9 -18.6 108 146 A A H >< S+ 0 0 3 -4,-1.6 3,-0.6 1,-0.2 -2,-0.2 0.915 116.1 39.2 -57.5 -43.3 75.5 65.6 -16.8 109 147 A A H 3< S+ 0 0 1 -4,-3.3 -1,-0.2 1,-0.2 -3,-0.1 0.501 92.4 90.2 -86.5 -3.9 73.2 67.1 -14.2 110 148 A S T << S+ 0 0 63 -3,-0.9 2,-0.3 -4,-0.8 -1,-0.2 0.711 86.4 48.8 -65.8 -24.0 71.4 69.4 -16.6 111 149 A T S <> S- 0 0 73 -3,-0.6 4,-2.6 -4,-0.5 5,-0.2 -0.876 78.0-125.6-122.8 156.6 68.7 66.9 -17.4 112 150 A D H > S+ 0 0 75 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.892 113.0 50.5 -60.1 -43.9 66.4 64.6 -15.5 113 151 A A H > S+ 0 0 72 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.889 111.1 49.6 -61.8 -42.1 67.6 61.5 -17.4 114 152 A G H > S+ 0 0 4 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.931 111.1 47.4 -63.5 -48.7 71.2 62.4 -16.8 115 153 A R H X S+ 0 0 25 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.936 114.0 48.8 -60.0 -45.0 70.7 62.9 -13.1 116 154 A K H X S+ 0 0 108 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.877 112.7 46.2 -63.5 -38.3 68.8 59.7 -12.9 117 155 A N H X S+ 0 0 51 -4,-2.3 4,-2.9 2,-0.2 -69,-0.4 0.852 109.0 56.8 -72.5 -33.4 71.5 57.7 -14.8 118 156 A F H X S+ 0 0 2 -4,-2.6 4,-2.9 2,-0.2 -70,-0.3 0.985 112.1 42.1 -56.4 -57.5 74.2 59.3 -12.7 119 157 A A H X S+ 0 0 2 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.902 115.6 49.3 -56.0 -48.4 72.5 58.0 -9.6 120 158 A K H X S+ 0 0 158 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.917 115.2 41.7 -61.6 -46.1 71.7 54.6 -11.1 121 159 A T H X S+ 0 0 25 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.900 114.0 52.5 -71.9 -37.8 75.3 54.0 -12.4 122 160 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 -5,-0.3 -2,-0.2 0.939 110.5 47.4 -62.8 -45.3 76.9 55.3 -9.2 123 161 A V H X S+ 0 0 8 -4,-2.5 4,-2.7 -5,-0.3 -1,-0.2 0.843 107.1 58.2 -66.3 -28.9 74.8 53.0 -7.0 124 162 A K H X S+ 0 0 88 -4,-1.4 4,-1.7 -5,-0.2 -1,-0.2 0.925 106.5 47.8 -65.9 -40.0 75.7 50.1 -9.4 125 163 A L H X S+ 0 0 28 -4,-2.0 4,-3.4 1,-0.2 5,-0.3 0.946 111.8 51.5 -62.7 -44.4 79.4 50.8 -8.7 126 164 A L H X>S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 5,-1.1 0.920 109.9 48.2 -56.8 -45.8 78.6 50.9 -4.9 127 165 A Q H <5S+ 0 0 41 -4,-2.7 -1,-0.2 1,-0.2 256,-0.2 0.798 120.4 37.0 -69.4 -28.1 76.7 47.5 -5.1 128 166 A D H <5S+ 0 0 5 -4,-1.7 258,-0.3 -5,-0.2 -2,-0.2 0.885 120.8 41.7 -89.3 -42.6 79.5 45.8 -7.0 129 167 A L H <5S- 0 0 8 -4,-3.4 -3,-0.2 -5,-0.2 -2,-0.2 0.533 106.2-113.8 -86.2 -9.0 82.6 47.4 -5.4 130 168 A G T <5 + 0 0 3 -4,-1.5 -38,-0.2 -5,-0.3 -3,-0.2 0.823 53.8 162.3 83.1 34.2 81.6 47.4 -1.7 131 169 A F < - 0 0 3 -5,-1.1 -38,-0.2 -6,-0.2 -1,-0.2 -0.491 38.8-146.3 -86.7 159.9 81.3 51.1 -1.0 132 170 A D S S- 0 0 3 -40,-3.4 43,-2.4 1,-0.2 2,-0.3 0.358 73.3 -38.2-100.2 0.2 79.5 52.6 2.0 133 171 A G E -gh 93 175C 0 -41,-0.6 -39,-2.2 41,-0.3 2,-0.4 -0.983 63.7 -83.6 164.8-172.0 78.4 55.7 0.1 134 172 A L E -gh 94 176C 0 41,-2.6 43,-2.1 -2,-0.3 2,-0.5 -0.982 19.6-161.0-133.7 139.0 79.2 58.4 -2.4 135 173 A D E -gh 95 177C 0 -41,-3.0 -39,-3.3 -2,-0.4 2,-0.6 -0.972 12.1-154.0-119.4 128.0 81.0 61.6 -2.2 136 174 A I E -gh 96 178C 0 41,-2.4 43,-1.5 -2,-0.5 2,-0.7 -0.922 8.6-172.5-110.2 122.8 80.5 64.2 -5.0 137 175 A D E +g 97 0C 2 -41,-3.3 -39,-2.7 -2,-0.6 2,-0.8 -0.828 11.5 169.5-117.1 88.5 83.2 66.7 -5.7 138 176 A W - 0 0 9 -2,-0.7 2,-0.7 41,-0.4 -39,-0.1 -0.886 24.5-148.1-105.3 105.8 82.0 69.3 -8.1 139 177 A E S S- 0 0 26 -2,-0.8 -37,-0.1 -41,-0.4 3,-0.1 -0.852 72.1 -11.4-112.5 94.9 84.4 72.2 -8.4 140 178 A Y - 0 0 84 -2,-0.7 -1,-0.3 1,-0.1 -34,-0.1 0.640 43.1-149.3-153.2 158.4 82.3 74.1 -8.9 141 179 A P - 0 0 6 0, 0.0 48,-0.1 0, 0.0 49,-0.1 -0.429 28.8-163.6 -59.4 133.8 78.7 75.0 -9.7 142 180 A E + 0 0 148 1,-0.1 2,-0.3 47,-0.1 3,-0.0 0.572 58.6 9.0 -98.6 -12.9 79.0 78.3 -11.7 143 181 A N S > S- 0 0 72 1,-0.1 4,-2.8 46,-0.0 3,-0.2 -0.955 84.8 -84.5-157.4 175.2 75.5 79.6 -11.6 144 182 A D H > S+ 0 0 96 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.859 121.5 54.8 -55.1 -40.4 72.0 79.3 -10.1 145 183 A Q H > S+ 0 0 115 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.924 111.8 43.3 -60.9 -46.2 70.9 76.7 -12.7 146 184 A Q H > S+ 0 0 19 2,-0.2 4,-3.1 -3,-0.2 -2,-0.2 0.923 111.9 54.2 -65.7 -43.1 73.9 74.4 -11.9 147 185 A A H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 44,-0.2 0.926 111.7 46.1 -57.3 -42.8 73.3 75.0 -8.1 148 186 A N H X S+ 0 0 55 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.912 112.2 49.1 -65.4 -45.1 69.7 73.9 -8.6 149 187 A D H X S+ 0 0 10 -4,-2.6 4,-3.1 2,-0.2 -2,-0.2 0.868 105.5 58.7 -62.9 -35.8 70.7 70.9 -10.7 150 188 A F H X S+ 0 0 4 -4,-3.1 4,-2.8 1,-0.2 -1,-0.2 0.957 108.2 46.0 -59.4 -46.5 73.3 69.9 -8.1 151 189 A V H X S+ 0 0 16 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.921 112.3 50.1 -60.0 -44.5 70.5 69.7 -5.5 152 190 A L H X S+ 0 0 73 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.895 111.1 50.4 -62.5 -38.4 68.3 67.8 -8.0 153 191 A L H X S+ 0 0 0 -4,-3.1 4,-2.7 2,-0.2 -2,-0.2 0.950 108.2 51.1 -62.3 -51.8 71.3 65.4 -8.5 154 192 A L H X S+ 0 0 0 -4,-2.8 4,-3.3 1,-0.2 5,-0.2 0.900 109.6 51.2 -54.3 -42.3 71.9 64.8 -4.8 155 193 A K H X S+ 0 0 105 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.925 109.0 50.5 -62.6 -43.4 68.2 64.0 -4.3 156 194 A E H X S+ 0 0 43 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.911 113.6 45.3 -62.2 -41.0 68.3 61.5 -7.1 157 195 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.952 110.8 52.3 -68.9 -45.9 71.4 59.9 -5.6 158 196 A R H X S+ 0 0 20 -4,-3.3 4,-2.2 1,-0.2 -2,-0.2 0.912 111.2 49.0 -54.8 -43.4 70.0 59.8 -2.1 159 197 A T H X S+ 0 0 61 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.914 110.5 48.9 -64.8 -41.8 66.8 58.1 -3.4 160 198 A A H X S+ 0 0 23 -4,-2.0 4,-3.0 1,-0.2 5,-0.2 0.918 110.5 51.1 -66.7 -39.6 68.8 55.5 -5.4 161 199 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.940 111.1 48.4 -61.0 -46.2 70.9 54.7 -2.3 162 200 A D H X S+ 0 0 77 -4,-2.2 4,-2.8 -5,-0.2 -2,-0.2 0.913 112.8 47.6 -61.9 -41.9 67.8 54.3 -0.2 163 201 A S H X S+ 0 0 73 -4,-2.4 4,-1.8 2,-0.2 5,-0.2 0.937 112.6 48.3 -63.8 -49.4 66.1 52.0 -2.7 164 202 A Y H X S+ 0 0 15 -4,-3.0 4,-3.3 1,-0.2 5,-0.4 0.936 114.3 47.7 -57.1 -45.1 69.2 49.9 -3.2 165 203 A S H X S+ 0 0 2 -4,-2.8 4,-2.7 -5,-0.2 6,-1.8 0.922 107.2 54.0 -63.9 -44.6 69.5 49.6 0.6 166 204 A A H < S+ 0 0 77 -4,-2.8 -1,-0.2 4,-0.2 -2,-0.2 0.862 119.9 35.8 -57.8 -33.2 65.9 48.7 1.2 167 205 A A H < S+ 0 0 74 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.824 137.3 12.3 -91.1 -33.0 66.3 45.9 -1.3 168 206 A N H < S+ 0 0 49 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.458 126.0 45.2-127.4 -0.2 69.9 44.7 -0.7 169 207 A A S >< S- 0 0 15 -4,-2.7 3,-2.8 -5,-0.4 -3,-0.2 0.112 98.1-115.4-130.8 20.8 71.2 46.2 2.6 170 208 A G T 3 S- 0 0 80 -5,-0.3 -4,-0.2 1,-0.3 -5,-0.1 0.833 81.2 -50.1 49.4 36.7 68.3 45.7 5.0 171 209 A G T 3 S+ 0 0 52 -6,-1.8 -1,-0.3 1,-0.2 -5,-0.2 0.502 86.1 169.6 83.7 1.0 67.9 49.5 5.2 172 210 A Q < - 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0 0 3 -289,-3.3 2,-0.5 -293,-0.2 -286,-0.1 -0.190 26.1 -98.7 -79.2-177.7 84.8 14.3 20.1 774 416 B E + 0 0 24 1,-0.1 -1,-0.1 -248,-0.1 -294,-0.0 -0.914 38.6 169.2-105.9 125.9 87.6 16.6 18.9 775 417 B L + 0 0 35 -2,-0.5 2,-0.5 -294,-0.0 -1,-0.1 0.606 54.3 85.4-109.6 -15.1 87.0 20.3 18.9 776 418 B D + 0 0 87 -211,-0.1 10,-0.1 11,-0.1 11,-0.1 -0.766 39.2 165.7 -95.1 127.1 90.6 21.6 18.3 777 419 B Y > + 0 0 0 -2,-0.5 3,-1.5 9,-0.4 11,-0.1 -0.657 5.5 170.8-137.3 74.5 91.9 21.8 14.7 778 420 B P T 3 S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.703 76.4 47.9 -59.9 -27.9 95.1 24.0 15.1 779 421 B V T 3 S+ 0 0 57 -256,-0.1 2,-0.3 -215,-0.1 -256,-0.1 0.084 80.4 131.9-103.6 23.4 96.4 23.5 11.5 780 422 B S < - 0 0 3 -3,-1.5 -256,-0.2 1,-0.1 6,-0.1 -0.576 56.7-141.8 -75.4 135.1 93.0 24.2 9.8 781 423 B Q S S+ 0 0 87 -2,-0.3 2,-0.7 4,-0.0 -314,-0.3 0.647 82.6 87.2 -70.6 -14.0 93.3 26.6 6.9 782 424 B Y > - 0 0 27 -258,-0.3 4,-2.8 1,-0.2 -314,-0.2 -0.798 66.3-157.5 -94.8 119.1 90.0 28.1 8.1 783 425 B D H > S+ 0 0 37 -316,-2.2 4,-2.0 -2,-0.7 6,-0.2 0.887 90.4 51.3 -59.0 -45.9 90.3 30.8 10.7 784 426 B N H 4>S+ 0 0 14 -317,-0.5 5,-3.1 1,-0.2 6,-0.3 0.921 115.9 40.1 -62.5 -40.9 86.9 30.5 12.1 785 427 B L H >45S+ 0 0 0 3,-0.2 3,-2.0 1,-0.2 -8,-0.3 0.886 112.4 55.4 -74.5 -38.3 87.1 26.8 12.6 786 428 B R H 3<5S+ 0 0 80 -4,-2.8 -9,-0.4 1,-0.3 -1,-0.2 0.881 107.9 51.1 -60.9 -36.1 90.7 26.9 13.9 787 429 B N T 3<5S- 0 0 94 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.271 127.0-100.7 -84.4 9.4 89.6 29.3 16.5 788 430 B G T < 5 - 0 0 13 -3,-2.0 -3,-0.2 1,-0.1 -2,-0.1 0.707 59.2 -79.1 81.4 18.6 86.7 27.1 17.6 789 431 B M < 0 0 4 -5,-3.1 -1,-0.1 -6,-0.2 -4,-0.1 0.967 360.0 360.0 53.1 72.2 83.9 28.8 15.8 790 432 B Q 0 0 178 -6,-0.3 -1,-0.1 0, 0.0 -2,-0.1 -0.414 360.0 360.0 -81.3 360.0 83.2 31.8 18.0