==== 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 INHIBITOR 27-AUG-08 3EBI . COMPND 2 MOLECULE: M1 FAMILY AMINOPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR S.MCGOWAN,C.J.PORTER,A.M.BUCKLE,J.C.WHISSTOCK . 889 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35748.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 651 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 126 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 7 0.8 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 . 70 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 301 33.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.1 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 0 1 1 2 0 3 2 2 0 1 2 1 1 0 2 1 0 0 0 0 0 0 0 1 0 2 RESIDUES PER ALPHA HELIX . 3 1 1 0 2 0 1 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 . 2 4 1 3 2 2 1 0 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 3 2 0 0 1 0 0 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 1 196 A P 0 0 144 0, 0.0 2,-0.3 0, 0.0 373,-0.0 0.000 360.0 360.0 360.0 88.5 2.2 5.4 33.5 2 197 A K - 0 0 145 372,-0.1 2,-0.6 1,-0.0 371,-0.0 -0.509 360.0-148.4 -75.0 128.3 -0.5 6.1 31.0 3 198 A I - 0 0 72 -2,-0.3 2,-0.5 369,-0.0 371,-0.2 -0.876 11.0-149.8 -95.5 124.8 -1.0 3.7 28.1 4 199 A H E -A 373 0A 68 369,-3.0 369,-1.5 -2,-0.6 2,-0.4 -0.832 9.9-155.2 -98.0 129.0 -2.2 5.3 24.9 5 200 A Y E > -A 372 0A 103 -2,-0.5 3,-1.6 367,-0.2 367,-0.2 -0.882 17.6-141.4-112.7 133.6 -4.4 3.2 22.6 6 201 A R G > S+ 0 0 60 365,-2.5 3,-1.6 -2,-0.4 -1,-0.1 0.891 102.9 57.7 -52.7 -47.0 -4.8 3.6 18.8 7 202 A K G 3 S+ 0 0 126 364,-0.3 -1,-0.3 1,-0.3 365,-0.1 0.592 95.7 67.4 -62.5 -14.6 -8.5 2.8 19.0 8 203 A D G < + 0 0 102 -3,-1.6 -1,-0.3 2,-0.0 -2,-0.2 0.358 66.9 141.4 -91.6 4.6 -9.1 5.6 21.5 9 204 A Y < + 0 0 65 -3,-1.6 -3,-0.0 -4,-0.1 307,-0.0 -0.233 19.7 164.3 -54.6 128.0 -8.4 8.5 19.1 10 205 A K - 0 0 153 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.991 39.6-110.3-141.1 137.3 -10.7 11.5 19.6 11 206 A P - 0 0 54 0, 0.0 2,-0.0 0, 0.0 30,-0.0 -0.309 47.1 -97.2 -61.0 151.2 -10.4 15.0 18.4 12 207 A S - 0 0 19 2,-0.2 31,-0.4 1,-0.1 32,-0.2 -0.327 15.3-130.7 -67.2 150.5 -9.7 17.6 21.1 13 208 A G S S+ 0 0 4 30,-0.2 28,-2.1 29,-0.1 2,-0.3 0.396 91.3 62.1 -77.6 1.2 -12.5 19.7 22.8 14 209 A F E -B 40 0B 9 26,-0.3 2,-0.4 29,-0.1 26,-0.2 -0.861 67.6-149.0-126.5 161.0 -10.3 22.7 22.1 15 210 A I E -B 39 0B 64 24,-2.2 24,-1.9 -2,-0.3 2,-0.6 -0.984 2.5-157.9-125.1 137.1 -8.8 24.5 19.1 16 211 A I E +B 38 0B 2 -2,-0.4 22,-0.2 125,-0.2 3,-0.1 -0.977 19.2 167.7-111.8 114.1 -5.5 26.4 19.1 17 212 A N E + 0 0 63 20,-3.0 126,-2.2 -2,-0.6 2,-0.4 0.833 61.9 22.6 -91.0 -39.7 -5.6 28.9 16.2 18 213 A Q E -Bc 37 143B 35 19,-1.5 19,-2.6 124,-0.2 2,-0.5 -0.992 54.1-162.8-141.6 135.2 -2.5 31.1 17.0 19 214 A V E -Bc 36 144B 0 124,-3.0 126,-2.5 -2,-0.4 2,-0.5 -0.973 7.2-174.9-113.1 125.1 0.7 30.8 18.9 20 215 A T E -Bc 35 145B 42 15,-2.1 15,-2.2 -2,-0.5 2,-0.4 -0.955 14.9-173.7-120.6 109.3 2.6 34.0 19.8 21 216 A L E -Bc 34 146B 0 124,-2.6 126,-2.3 -2,-0.5 2,-0.4 -0.816 21.0-171.2-108.9 141.6 6.0 33.2 21.4 22 217 A N E -Bc 33 147B 35 11,-2.7 11,-2.7 -2,-0.4 2,-0.7 -0.960 11.2-171.8-125.1 110.0 8.6 35.4 23.0 23 218 A I E -Bc 32 148B 1 124,-3.5 126,-3.0 -2,-0.4 2,-0.7 -0.906 1.3-172.0-107.0 110.3 11.8 33.4 23.7 24 219 A N E -Bc 31 149B 19 7,-3.0 7,-2.6 -2,-0.7 2,-0.6 -0.876 8.1-157.1-110.1 103.2 14.3 35.4 25.8 25 220 A I E +B 30 0B 4 124,-2.9 126,-0.4 -2,-0.7 5,-0.2 -0.706 19.1 169.8 -87.1 117.8 17.6 33.7 26.2 26 221 A H - 0 0 78 3,-2.2 123,-0.0 -2,-0.6 -2,-0.0 -0.609 46.4 -93.6-117.9 178.7 19.8 34.7 29.2 27 222 A D S S+ 0 0 143 1,-0.2 77,-0.1 -2,-0.2 3,-0.1 0.910 119.2 16.4 -58.6 -49.4 23.0 33.4 30.9 28 223 A Q S S+ 0 0 178 1,-0.2 2,-0.3 75,-0.0 -1,-0.2 0.429 131.0 16.0-109.9 -2.1 21.4 31.2 33.6 29 224 A E - 0 0 70 73,-0.1 -3,-2.2 75,-0.0 2,-0.5 -0.989 59.3-129.1-164.8 157.7 17.8 30.8 32.2 30 225 A T E -BD 25 101B 1 71,-3.1 71,-2.7 -2,-0.3 2,-0.5 -0.985 20.2-151.2-118.9 128.1 15.4 31.1 29.3 31 226 A I E -BD 24 100B 31 -7,-2.6 -7,-3.0 -2,-0.5 2,-0.6 -0.854 10.9-166.1 -99.2 123.8 12.2 33.0 29.7 32 227 A V E -BD 23 99B 0 67,-2.9 67,-2.3 -2,-0.5 2,-0.4 -0.937 5.5-174.0-118.2 113.4 9.3 31.9 27.5 33 228 A R E +BD 22 98B 101 -11,-2.7 -11,-2.7 -2,-0.6 2,-0.4 -0.877 12.6 179.3-100.9 135.8 6.2 34.1 27.1 34 229 A S E -BD 21 97B 3 63,-2.3 63,-1.9 -2,-0.4 2,-0.5 -0.994 20.1-165.9-143.1 132.1 3.3 32.5 25.1 35 230 A V E -BD 20 96B 50 -15,-2.2 -15,-2.1 -2,-0.4 2,-0.6 -0.983 10.8-162.6-114.0 125.0 -0.2 33.6 24.0 36 231 A L E -BD 19 95B 2 59,-3.7 59,-2.8 -2,-0.5 2,-0.7 -0.938 9.0-151.2-105.4 116.1 -2.5 30.9 22.7 37 232 A D E +BD 18 94B 66 -19,-2.6 -20,-3.0 -2,-0.6 -19,-1.5 -0.804 36.2 176.4 -85.5 114.3 -5.5 32.2 20.7 38 233 A M E -BD 16 93B 1 55,-3.4 55,-1.8 -2,-0.7 2,-0.3 -0.658 24.8-169.0-124.5 167.2 -8.0 29.4 21.4 39 234 A D E -B 15 0B 40 -24,-1.9 -24,-2.2 53,-0.2 2,-0.5 -0.922 32.7-101.5-146.7 171.6 -11.5 28.3 20.8 40 235 A I E -B 14 0B 40 -2,-0.3 -26,-0.3 -26,-0.2 2,-0.1 -0.870 40.7-139.3 -95.8 126.8 -14.0 25.6 22.0 41 236 A S > - 0 0 13 -28,-2.1 3,-1.3 -2,-0.5 -26,-0.1 -0.370 22.9-109.1 -82.2 167.5 -14.3 22.7 19.4 42 237 A K T 3 S+ 0 0 192 1,-0.2 -29,-0.1 -2,-0.1 -1,-0.1 0.682 118.7 61.5 -65.6 -19.1 -17.6 21.0 18.4 43 238 A H T 3 S+ 0 0 88 -31,-0.4 -1,-0.2 -29,-0.0 -30,-0.2 0.505 77.4 122.8 -87.1 -6.2 -16.3 17.9 20.3 44 239 A N < + 0 0 41 -3,-1.3 -4,-0.0 -31,-0.3 -32,-0.0 -0.291 35.2 179.4 -62.3 136.4 -16.2 19.8 23.6 45 240 A V - 0 0 130 -2,-0.0 -1,-0.1 0, 0.0 -3,-0.0 0.025 63.7 -86.1-126.6 23.1 -18.2 18.3 26.5 46 241 A G S S+ 0 0 41 1,-0.2 39,-0.1 -33,-0.1 3,-0.1 0.676 76.7 156.2 83.7 19.6 -17.4 20.9 29.2 47 242 A E - 0 0 65 1,-0.1 -1,-0.2 38,-0.1 -3,-0.0 -0.226 49.5 -85.8 -69.8 161.9 -14.2 19.2 30.3 48 243 A D - 0 0 65 1,-0.1 2,-0.7 36,-0.0 36,-0.2 -0.290 44.0-109.7 -58.0 150.9 -11.2 20.9 32.1 49 244 A L E -I 83 0C 0 34,-2.2 34,-3.1 -3,-0.1 2,-0.5 -0.823 40.7-171.6 -86.9 114.4 -8.6 22.6 29.9 50 245 A V E -I 82 0C 60 -2,-0.7 2,-0.4 32,-0.2 32,-0.2 -0.944 5.7-169.8-115.8 117.2 -5.5 20.4 30.2 51 246 A F E -I 81 0C 0 30,-2.9 30,-2.8 -2,-0.5 2,-0.3 -0.819 24.5-123.8 -97.9 142.5 -2.1 21.5 28.7 52 247 A D E +IJ 80 134C 24 82,-3.0 82,-1.7 -2,-0.4 28,-0.2 -0.656 42.9 158.2 -69.7 137.1 0.9 19.4 28.4 53 248 A G - 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0 0 100 -3,-0.6 -3,-0.2 -4,-0.4 3,-0.2 0.855 32.7-162.4 61.6 38.0 48.2 -13.6 8.5 715 910 A Y > < - 0 0 40 -5,-2.6 3,-2.2 1,-0.2 4,-0.3 -0.181 35.2 -78.0 -50.9 138.4 49.0 -13.5 4.8 716 911 A P T 3 S- 0 0 91 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.163 110.0 -10.0 -47.2 123.9 52.8 -13.4 4.3 717 912 A N T >> S+ 0 0 124 -3,-0.2 3,-1.6 1,-0.1 4,-0.6 0.581 87.1 140.1 62.9 15.1 54.3 -9.9 4.8 718 913 A I H <> + 0 0 1 -3,-2.2 4,-2.0 1,-0.3 3,-0.3 0.731 60.5 70.6 -60.7 -24.9 50.7 -8.3 5.0 719 914 A L H 3> S+ 0 0 33 -4,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.792 91.1 60.9 -61.5 -29.8 51.9 -6.0 7.8 720 915 A N H <> S+ 0 0 102 -3,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.906 107.0 44.0 -60.1 -43.9 54.0 -4.2 5.1 721 916 A E H X S+ 0 0 25 -4,-0.6 4,-2.1 -3,-0.3 -2,-0.2 0.864 111.2 54.1 -67.9 -40.7 50.7 -3.3 3.3 722 917 A I H X S+ 0 0 0 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.933 109.0 48.1 -57.0 -50.2 48.9 -2.4 6.5 723 918 A I H < S+ 0 0 30 -4,-2.3 4,-0.3 1,-0.2 -2,-0.2 0.867 113.4 47.4 -61.6 -39.7 51.7 0.1 7.4 724 919 A E H >< S+ 0 0 117 -4,-1.7 3,-1.0 1,-0.2 -1,-0.2 0.832 108.0 56.4 -69.1 -33.3 51.6 1.6 3.9 725 920 A H H >< S+ 0 0 8 -4,-2.1 3,-1.5 1,-0.2 -2,-0.2 0.791 97.2 63.3 -66.8 -32.1 47.8 1.8 4.1 726 921 A S T 3< S+ 0 0 5 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.655 96.6 59.5 -67.0 -15.8 48.1 3.9 7.3 727 922 A K T < S+ 0 0 123 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.403 80.2 117.7 -94.3 -0.8 49.9 6.6 5.1 728 923 A S < - 0 0 16 -3,-1.5 6,-0.1 2,-0.1 -3,-0.0 -0.353 68.2-133.8 -63.2 143.2 46.8 7.0 2.8 729 924 A P S S+ 0 0 60 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.660 84.1 89.6 -68.6 -19.0 45.1 10.5 2.7 730 925 A Y >> - 0 0 9 1,-0.1 4,-2.2 -444,-0.1 3,-1.1 -0.733 69.1-149.7 -87.7 121.1 41.7 8.7 3.0 731 926 A P H 3> S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.4 0.831 98.6 62.4 -53.3 -37.8 40.3 8.1 6.5 732 927 A S H 3> S+ 0 0 18 -445,-0.4 4,-0.8 1,-0.2 -444,-0.1 0.860 111.2 41.5 -54.8 -35.8 38.5 5.0 5.3 733 928 A N H <> S+ 0 0 0 -3,-1.1 4,-2.1 2,-0.2 -1,-0.2 0.938 117.4 41.9 -77.1 -52.9 42.0 3.6 4.5 734 929 A W H X S+ 0 0 12 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.810 115.7 49.7 -72.0 -26.4 44.0 4.7 7.6 735 930 A L H X S+ 0 0 5 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.839 110.0 52.1 -74.6 -35.0 41.2 3.8 10.0 736 931 A T H X S+ 0 0 27 -4,-0.8 4,-2.8 -5,-0.4 5,-0.3 0.894 104.2 57.5 -60.7 -40.3 41.0 0.4 8.4 737 932 A S H X S+ 0 0 0 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.862 105.8 51.1 -60.7 -35.0 44.8 0.2 8.9 738 933 A L H < S+ 0 0 0 -4,-1.1 4,-0.4 2,-0.2 3,-0.4 0.977 112.1 44.2 -62.5 -57.5 44.2 0.6 12.6 739 934 A S H >< S+ 0 0 40 -4,-2.0 3,-1.3 1,-0.2 37,-0.4 0.899 114.5 48.4 -57.3 -44.1 41.5 -2.1 12.8 740 935 A V H >< S+ 0 0 1 -4,-2.8 3,-1.0 1,-0.3 -1,-0.2 0.751 100.6 65.1 -72.4 -23.3 43.5 -4.7 10.7 741 936 A S G >< S+ 0 0 0 -4,-1.3 3,-2.9 -3,-0.4 6,-0.4 0.584 73.9 95.5 -71.2 -11.6 46.7 -4.1 12.7 742 937 A A G < S+ 0 0 7 -3,-1.3 -1,-0.2 -4,-0.4 36,-0.2 0.771 81.5 55.0 -46.1 -30.2 44.9 -5.6 15.7 743 938 A Y G < S+ 0 0 61 -3,-1.0 -1,-0.3 -4,-0.1 2,-0.3 0.341 105.1 66.0 -89.9 4.4 46.5 -8.9 14.8 744 939 A F S X S- 0 0 32 -3,-2.9 3,-1.5 -25,-0.0 -33,-0.0 -0.864 88.0-113.3-129.9 159.4 50.0 -7.5 14.8 745 940 A D T 3 S+ 0 0 146 -2,-0.3 3,-0.3 1,-0.3 4,-0.2 0.512 109.7 69.8 -68.5 -4.0 52.5 -6.0 17.4 746 941 A K T 3> + 0 0 70 -5,-0.3 4,-1.9 1,-0.2 -1,-0.3 0.310 66.0 104.8 -97.3 8.3 52.1 -2.6 15.7 747 942 A Y H <> S+ 0 0 1 -3,-1.5 4,-1.8 -6,-0.4 -1,-0.2 0.893 81.8 43.3 -56.0 -49.9 48.5 -2.0 16.8 748 943 A F H > S+ 0 0 72 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.779 109.0 59.4 -74.1 -25.5 49.3 0.5 19.5 749 944 A E H > S+ 0 0 107 -4,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.909 112.2 39.7 -59.1 -44.9 51.8 2.3 17.2 750 945 A L H X S+ 0 0 2 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.739 110.0 60.7 -79.2 -25.2 48.8 2.8 14.8 751 946 A Y H X S+ 0 0 6 -4,-1.8 4,-1.7 -5,-0.2 -2,-0.2 0.938 111.1 39.9 -59.3 -50.8 46.5 3.6 17.7 752 947 A D H X S+ 0 0 89 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.911 116.7 50.0 -67.4 -45.3 48.8 6.6 18.6 753 948 A K H X S+ 0 0 78 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.910 115.1 41.7 -58.0 -48.7 49.3 7.6 14.9 754 949 A T H X S+ 0 0 0 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.788 110.8 56.5 -77.2 -29.2 45.6 7.6 14.0 755 950 A Y H X S+ 0 0 70 -4,-1.7 4,-2.4 -5,-0.2 3,-0.5 0.930 106.9 50.1 -60.8 -47.9 44.5 9.2 17.2 756 951 A K H < S+ 0 0 146 -4,-2.0 4,-0.3 1,-0.2 -2,-0.2 0.838 111.5 49.3 -60.0 -33.2 46.9 12.1 16.4 757 952 A L H < S+ 0 0 83 -4,-1.3 -1,-0.2 1,-0.1 -2,-0.2 0.753 120.0 36.9 -72.4 -26.5 45.3 12.3 12.9 758 953 A S H >< S+ 0 0 0 -4,-1.2 3,-1.6 -3,-0.5 7,-0.5 0.695 91.4 86.0 -98.9 -26.2 41.8 12.3 14.4 759 954 A K T 3< S+ 0 0 85 -4,-2.4 -1,-0.1 1,-0.3 -3,-0.1 0.625 84.6 54.8 -63.0 -22.2 41.9 14.4 17.6 760 955 A D T 3 S+ 0 0 109 -4,-0.3 2,-0.4 -3,-0.1 -1,-0.3 0.334 99.4 64.6 -99.2 6.1 41.4 17.9 16.1 761 956 A D S <> S- 0 0 8 -3,-1.6 4,-2.6 1,-0.1 5,-0.2 -0.988 73.1-148.1-129.7 119.9 38.1 17.1 14.3 762 957 A E H > S+ 0 0 36 -2,-0.4 4,-1.4 1,-0.2 -1,-0.1 0.866 97.3 41.6 -53.4 -46.4 35.2 16.2 16.5 763 958 A L H > S+ 0 0 13 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.888 113.3 51.7 -74.7 -41.7 33.5 13.9 14.0 764 959 A L H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.872 107.4 54.8 -60.5 -40.5 36.8 12.2 12.9 765 960 A L H X S+ 0 0 33 -4,-2.6 4,-2.5 -7,-0.5 -1,-0.2 0.900 105.8 51.8 -58.7 -43.8 37.6 11.5 16.5 766 961 A Q H X S+ 0 0 8 -4,-1.4 4,-1.6 1,-0.2 -1,-0.2 0.815 108.6 51.2 -64.3 -32.0 34.3 9.8 17.0 767 962 A E H X S+ 0 0 25 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.860 108.7 51.2 -68.9 -39.6 35.1 7.6 13.9 768 963 A W H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.904 108.3 52.4 -59.6 -45.8 38.5 6.8 15.5 769 964 A L H X S+ 0 0 2 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.883 108.8 49.6 -55.9 -44.6 36.6 5.8 18.7 770 965 A K H X S+ 0 0 77 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.869 110.7 50.5 -60.8 -41.4 34.3 3.5 16.7 771 966 A T H < S+ 0 0 24 -4,-1.8 4,-0.4 2,-0.2 -2,-0.2 0.874 113.5 44.3 -67.6 -42.4 37.3 1.9 15.0 772 967 A V H >< S+ 0 0 0 -4,-2.4 3,-1.5 2,-0.2 -2,-0.2 0.957 113.6 51.6 -62.3 -51.7 39.1 1.3 18.4 773 968 A S H 3< S+ 0 0 0 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.823 113.1 44.2 -56.3 -36.3 35.8 -0.0 19.9 774 969 A R T 3< S+ 0 0 143 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.477 86.0 128.3 -90.3 -2.3 35.3 -2.5 17.0 775 970 A S < - 0 0 0 -3,-1.5 2,-2.4 -4,-0.4 -35,-0.1 -0.278 67.1-124.4 -59.9 131.2 39.0 -3.6 17.1 776 971 A D + 0 0 67 -37,-0.4 2,-0.4 3,-0.0 -1,-0.1 -0.442 57.7 150.1 -78.8 72.4 39.4 -7.4 17.2 777 972 A R > - 0 0 43 -2,-2.4 3,-1.1 1,-0.1 4,-0.1 -0.878 50.5-150.1-113.0 135.4 41.6 -7.2 20.3 778 973 A K T 3 S+ 0 0 174 -2,-0.4 3,-0.3 1,-0.3 -1,-0.1 0.792 107.0 50.0 -68.5 -31.2 42.0 -9.8 23.1 779 974 A D T 3> S+ 0 0 44 1,-0.2 4,-2.2 2,-0.1 -1,-0.3 -0.059 74.0 125.8 -93.8 29.6 42.7 -6.8 25.5 780 975 A I H <> + 0 0 0 -3,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.792 69.1 55.6 -59.7 -31.1 39.6 -4.9 24.2 781 976 A Y H > S+ 0 0 30 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.912 109.0 46.1 -70.0 -41.0 38.3 -4.5 27.8 782 977 A E H > S+ 0 0 119 -3,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.888 112.4 52.9 -64.0 -39.5 41.5 -2.9 28.9 783 978 A I H X S+ 0 0 2 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.896 105.6 52.3 -64.3 -41.5 41.3 -0.7 25.8 784 979 A L H X S+ 0 0 2 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.848 108.6 51.5 -64.4 -33.2 37.8 0.4 26.5 785 980 A K H X S+ 0 0 111 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.891 109.0 50.6 -66.7 -40.0 38.9 1.5 30.0 786 981 A K H X S+ 0 0 67 -4,-1.9 4,-2.3 2,-0.2 5,-0.3 0.906 110.2 50.0 -62.3 -43.9 41.7 3.5 28.3 787 982 A L H X>S+ 0 0 0 -4,-2.5 5,-2.7 2,-0.2 4,-2.0 0.897 111.9 48.3 -58.6 -47.8 39.1 5.1 26.1 788 983 A E H <>S+ 0 0 44 -4,-2.3 5,-2.5 3,-0.2 -2,-0.2 0.938 118.3 38.6 -56.9 -54.0 37.0 6.0 29.1 789 984 A N H <5S+ 0 0 92 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.798 127.5 31.7 -69.6 -33.2 39.9 7.5 31.2 790 985 A E H <5S+ 0 0 101 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.662 134.8 5.5-106.5 -20.1 41.7 9.2 28.3 791 986 A V T <5S+ 0 0 35 -4,-2.0 -3,-0.2 -5,-0.3 -4,-0.1 0.654 124.9 41.3-130.2 -57.7 39.1 10.3 25.8 792 987 A L T > > - 0 0 11 1,-0.1 4,-2.0 -536,-0.1 3,-0.8 -0.669 59.9-145.1 -76.4 118.2 27.4 13.8 23.8 798 993 A P H 3> S+ 0 0 1 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.837 97.9 58.9 -55.3 -36.8 25.4 10.9 22.3 799 994 A N H 3> S+ 0 0 5 -539,-0.3 4,-1.3 1,-0.2 -538,-0.1 0.853 108.9 44.8 -58.6 -40.3 27.9 10.6 19.4 800 995 A D H <> S+ 0 0 32 -3,-0.8 4,-1.7 2,-0.2 -1,-0.2 0.925 115.7 44.9 -68.0 -51.8 30.8 10.0 21.9 801 996 A I H X S+ 0 0 7 -4,-2.0 4,-2.0 1,-0.2 5,-0.3 0.941 115.8 45.9 -59.2 -52.5 28.9 7.5 24.1 802 997 A R H X S+ 0 0 35 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.844 111.9 53.9 -59.9 -36.3 27.5 5.5 21.2 803 998 A A H < S+ 0 0 1 -4,-1.3 -30,-0.2 -5,-0.3 -1,-0.2 0.832 110.4 45.2 -69.2 -37.0 30.9 5.5 19.5 804 999 A V H < S+ 0 0 0 -4,-1.7 4,-0.3 -3,-0.2 -2,-0.2 0.892 127.3 22.7 -73.1 -40.4 32.7 4.1 22.5 805 1000 A Y H X S+ 0 0 16 -4,-2.0 4,-1.0 -5,-0.1 -3,-0.2 0.848 108.6 62.0-104.0 -39.9 30.3 1.3 23.4 806 1001 A L T >< S+ 0 0 34 -4,-1.7 3,-0.6 -5,-0.3 4,-0.3 0.885 101.2 50.3 -65.1 -44.4 28.0 0.2 20.5 807 1002 A P G >4 S+ 0 0 4 0, 0.0 3,-1.8 0, 0.0 4,-0.2 0.897 106.0 59.2 -62.7 -37.6 30.6 -1.2 18.0 808 1003 A F G >4 S+ 0 0 0 -4,-0.3 3,-2.0 1,-0.3 7,-0.3 0.817 93.1 67.0 -52.2 -37.2 32.2 -3.3 20.8 809 1004 A T G << S+ 0 0 17 -4,-1.0 -1,-0.3 -3,-0.6 -3,-0.1 0.596 92.4 60.9 -67.8 -9.9 28.8 -5.0 21.2 810 1005 A N G < S+ 0 0 54 -3,-1.8 2,-1.4 -4,-0.3 -1,-0.3 0.511 72.8 108.9 -91.6 -7.6 29.2 -6.6 17.8 811 1006 A N <>> - 0 0 18 -3,-2.0 4,-2.4 -4,-0.2 5,-0.7 -0.583 57.5-164.5 -68.0 94.3 32.4 -8.4 19.0 812 1007 A L H >5S+ 0 0 15 -2,-1.4 4,-0.8 1,-0.2 -1,-0.2 0.887 80.6 38.0 -52.3 -51.8 30.9 -11.9 19.0 813 1008 A R H 45S+ 0 0 59 2,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.889 126.3 32.5 -65.5 -45.1 33.6 -13.5 21.1 814 1009 A R H >45S+ 0 0 59 2,-0.2 3,-1.6 1,-0.1 8,-0.2 0.890 114.5 50.8 -93.7 -44.1 34.4 -10.7 23.6 815 1010 A F H 3<5S+ 0 0 1 -4,-2.4 7,-0.3 -7,-0.3 8,-0.2 0.925 114.1 49.3 -57.7 -43.1 31.1 -8.8 24.2 816 1011 A H T 3< S+ 0 0 6 -3,-2.3 4,-2.3 -5,-0.1 3,-0.2 0.473 72.5 130.5 84.0 5.0 28.8 -11.7 31.7 821 1016 A K H > + 0 0 91 1,-0.2 4,-1.8 2,-0.2 -5,-0.1 0.774 69.3 52.8 -65.3 -29.3 31.3 -8.8 32.0 822 1017 A G H > S+ 0 0 0 -7,-0.3 4,-2.0 -5,-0.3 -1,-0.2 0.890 110.6 47.9 -67.9 -41.8 30.4 -7.4 28.6 823 1018 A Y H > S+ 0 0 0 -6,-0.3 4,-2.1 -8,-0.2 -2,-0.2 0.869 112.0 49.3 -66.5 -41.9 26.7 -7.4 29.6 824 1019 A K H X S+ 0 0 106 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.872 108.6 54.7 -62.7 -40.8 27.5 -5.7 32.9 825 1020 A L H X S+ 0 0 27 -4,-1.8 4,-1.8 -5,-0.2 -2,-0.2 0.960 112.2 41.4 -57.1 -53.7 29.6 -3.1 31.2 826 1021 A I H X S+ 0 0 2 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.861 112.8 53.9 -66.3 -38.6 26.7 -2.0 28.8 827 1022 A A H X S+ 0 0 4 -4,-2.1 4,-2.9 2,-0.2 -1,-0.2 0.899 107.7 51.4 -62.0 -42.1 24.1 -2.1 31.6 828 1023 A E H X S+ 0 0 103 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.892 112.2 46.4 -57.4 -44.1 26.2 0.2 33.7 829 1024 A V H X S+ 0 0 13 -4,-1.8 4,-2.9 2,-0.2 -2,-0.2 0.917 112.7 50.2 -66.0 -42.6 26.5 2.6 30.7 830 1025 A I H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.934 113.3 45.1 -59.4 -52.1 22.7 2.3 30.1 831 1026 A T H X S+ 0 0 22 -4,-2.9 4,-0.9 2,-0.2 -2,-0.2 0.922 115.3 47.8 -58.9 -46.2 21.8 3.0 33.7 832 1027 A K H >< S+ 0 0 108 -4,-2.4 3,-0.5 -5,-0.2 4,-0.3 0.898 114.7 45.5 -61.4 -44.1 24.4 5.9 33.9 833 1028 A T H >X S+ 0 0 3 -4,-2.9 4,-3.1 1,-0.2 3,-1.9 0.867 102.3 66.7 -67.1 -37.2 23.1 7.5 30.6 834 1029 A D H 3< S+ 0 0 7 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.760 88.5 67.2 -57.8 -29.1 19.4 7.0 31.6 835 1030 A K T << S+ 0 0 104 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.739 122.0 14.2 -63.3 -25.1 19.9 9.6 34.4 836 1031 A F T <4 S+ 0 0 28 -3,-1.9 -2,-0.2 -4,-0.3 -1,-0.2 0.630 137.0 28.2-122.7 -23.7 20.4 12.4 31.8 837 1032 A N X + 0 0 2 -4,-3.1 4,-2.1 1,-0.1 3,-0.2 -0.680 52.7 177.9-147.2 84.5 19.2 11.0 28.4 838 1033 A P H > S+ 0 0 30 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.839 83.6 56.6 -54.0 -39.3 16.4 8.3 28.4 839 1034 A M H > S+ 0 0 29 -731,-0.2 4,-1.5 2,-0.2 5,-0.1 0.925 110.6 41.9 -60.5 -48.9 16.3 8.1 24.6 840 1035 A V H > S+ 0 0 1 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.856 111.0 56.0 -70.2 -37.0 20.0 7.3 24.2 841 1036 A A H < S+ 0 0 0 -4,-2.1 4,-0.5 2,-0.2 -1,-0.2 0.907 107.5 51.0 -56.8 -44.2 19.9 4.9 27.2 842 1037 A T H >< S+ 0 0 12 -4,-2.2 3,-0.7 1,-0.2 -2,-0.2 0.861 109.3 50.2 -57.1 -41.3 17.1 3.1 25.2 843 1038 A Q H >< S+ 0 0 51 -4,-1.5 3,-1.4 1,-0.2 -2,-0.2 0.834 103.6 59.4 -66.4 -34.7 19.4 3.0 22.1 844 1039 A L T 3< S+ 0 0 1 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.616 91.7 70.3 -73.8 -10.5 22.2 1.6 24.2 845 1040 A C T X + 0 0 0 -3,-0.7 3,-1.9 -4,-0.5 4,-0.4 0.483 65.7 105.9 -78.1 -5.9 20.0 -1.4 25.0 846 1041 A E G X S+ 0 0 67 -3,-1.4 3,-1.8 1,-0.3 4,-0.3 0.808 70.6 59.9 -50.0 -41.8 20.2 -2.7 21.4 847 1042 A P G > S+ 0 0 13 0, 0.0 3,-0.7 0, 0.0 -1,-0.3 0.802 99.8 58.4 -55.6 -31.1 22.6 -5.6 22.3 848 1043 A F G X S+ 0 0 0 -3,-1.9 3,-1.9 1,-0.2 4,-0.2 0.580 79.2 90.9 -76.3 -9.2 19.9 -7.1 24.7 849 1044 A K G < S+ 0 0 16 -3,-1.8 3,-0.2 -4,-0.4 -1,-0.2 0.772 90.7 43.3 -59.5 -28.6 17.3 -7.4 21.9 850 1045 A L G X S+ 0 0 20 -3,-0.7 3,-2.3 -4,-0.3 4,-0.4 0.159 78.0 121.5 -99.5 13.8 18.4 -11.0 21.1 851 1046 A W G X S+ 0 0 22 -3,-1.9 3,-0.9 1,-0.3 -1,-0.2 0.813 73.4 48.1 -50.9 -42.7 18.7 -12.1 24.7 852 1047 A N G 3 S+ 0 0 54 -3,-0.2 -1,-0.3 1,-0.2 -208,-0.3 0.371 103.5 63.3 -84.8 4.4 16.2 -15.0 24.5 853 1048 A K G < S+ 0 0 24 -3,-2.3 -208,-2.6 -210,-0.1 -1,-0.2 0.450 89.3 88.1-100.5 -4.7 17.8 -16.4 21.3 854 1049 A L B < S-b 645 0J 1 -3,-0.9 -210,-0.3 -4,-0.4 -208,-0.2 -0.340 91.5 -74.4 -89.2 170.2 21.1 -17.2 23.0 855 1050 A D > - 0 0 22 -210,-2.0 4,-2.4 -211,-0.3 5,-0.2 -0.182 55.7 -95.9 -55.7 158.0 22.3 -20.3 24.9 856 1051 A T H > S+ 0 0 102 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.825 120.6 48.0 -47.2 -50.2 20.9 -20.9 28.4 857 1052 A K H > S+ 0 0 114 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.931 114.8 44.1 -60.6 -49.3 23.8 -19.3 30.4 858 1053 A R H > S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.824 109.7 57.4 -68.8 -34.5 24.0 -16.1 28.3 859 1054 A Q H X S+ 0 0 51 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.897 110.2 44.8 -55.6 -46.3 20.2 -15.8 28.4 860 1055 A E H X S+ 0 0 74 -4,-1.8 4,-2.1 -5,-0.2 -2,-0.2 0.881 112.5 51.0 -68.9 -41.2 20.3 -15.9 32.2 861 1056 A L H X S+ 0 0 29 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.915 113.1 44.6 -62.6 -45.8 23.2 -13.4 32.4 862 1057 A M H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.905 113.2 50.3 -65.2 -44.4 21.5 -10.9 30.1 863 1058 A L H X S+ 0 0 52 -4,-2.0 4,-2.6 1,-0.2 5,-0.2 0.869 107.7 54.8 -61.1 -41.2 18.2 -11.2 31.9 864 1059 A N H X S+ 0 0 86 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.900 109.2 47.1 -56.7 -45.2 19.9 -10.6 35.2 865 1060 A E H X S+ 0 0 23 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.873 113.1 49.1 -66.7 -38.8 21.4 -7.4 33.9 866 1061 A M H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.851 111.8 48.0 -68.4 -39.1 18.0 -6.3 32.5 867 1062 A N H X S+ 0 0 61 -4,-2.6 4,-1.1 2,-0.2 -2,-0.2 0.875 110.8 52.5 -65.5 -39.3 16.3 -7.1 35.9 868 1063 A T H < S+ 0 0 59 -4,-2.2 4,-0.4 -5,-0.2 3,-0.4 0.914 110.6 47.4 -61.7 -43.7 19.0 -5.1 37.7 869 1064 A M H >< S+ 0 0 2 -4,-2.1 3,-1.3 1,-0.2 -2,-0.2 0.890 108.8 54.3 -61.8 -41.9 18.4 -2.1 35.4 870 1065 A L H 3< S+ 0 0 31 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.724 102.0 59.9 -66.1 -22.4 14.6 -2.4 36.0 871 1066 A Q T 3< S+ 0 0 147 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.600 75.3 120.5 -82.2 -13.1 15.2 -2.2 39.7 872 1067 A E X - 0 0 63 -3,-1.3 3,-1.6 -4,-0.4 -3,-0.0 -0.341 63.2-139.1 -58.4 121.8 16.9 1.2 39.5 873 1068 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.811 98.9 42.1 -52.1 -38.0 14.9 3.7 41.7 874 1069 A Q T 3 S+ 0 0 144 2,-0.0 -2,-0.1 0, 0.0 -3,-0.0 0.287 80.2 151.6 -98.6 9.8 15.2 6.6 39.2 875 1070 A I < - 0 0 27 -3,-1.6 -44,-0.0 -6,-0.1 -40,-0.0 -0.038 45.2-118.3 -44.3 133.7 14.6 4.6 35.9 876 1071 A S > - 0 0 17 1,-0.1 4,-2.4 -38,-0.0 5,-0.2 -0.301 16.0-117.9 -67.8 159.2 13.0 6.7 33.1 877 1072 A N H > S+ 0 0 94 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.874 116.1 55.2 -59.4 -41.2 9.6 5.9 31.7 878 1073 A N H > S+ 0 0 26 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.954 112.9 38.7 -56.9 -55.6 11.4 5.3 28.3 879 1074 A L H > S+ 0 0 1 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.889 115.3 52.7 -66.6 -41.7 13.8 2.7 29.7 880 1075 A K H X S+ 0 0 96 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.930 111.8 44.6 -59.9 -51.7 11.3 1.0 32.0 881 1076 A E H X S+ 0 0 18 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.897 114.4 50.4 -57.4 -45.5 8.7 0.5 29.2 882 1077 A Y H X S+ 0 0 19 -4,-1.9 4,-2.2 -5,-0.2 -2,-0.2 0.899 115.1 41.3 -61.5 -45.6 11.4 -0.8 26.8 883 1078 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.848 112.8 53.9 -75.9 -33.6 12.9 -3.3 29.3 884 1079 A L H <>S+ 0 0 61 -4,-2.5 5,-2.9 -5,-0.2 -2,-0.2 0.923 113.4 43.7 -63.0 -44.2 9.5 -4.5 30.5 885 1080 A R H ><5S+ 0 0 58 -4,-2.3 3,-1.3 3,-0.2 -2,-0.2 0.925 114.1 50.3 -63.6 -47.4 8.4 -5.2 26.9 886 1081 A L H 3<5S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.781 113.6 44.3 -63.9 -32.3 11.8 -6.8 26.1 887 1082 A T T 3<5S- 0 0 11 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.164 114.0-114.5-100.1 14.7 11.7 -9.2 29.2 888 1083 A N T < 5 0 0 91 -3,-1.3 -3,-0.2 1,-0.1 -2,-0.1 0.818 360.0 360.0 55.2 41.3 8.1 -10.1 28.7 889 1084 A K < 0 0 117 -5,-2.9 -1,-0.1 -6,-0.2 -5,-0.1 0.084 360.0 360.0-118.1 360.0 6.8 -8.5 31.9