==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-DEC-10 3Q44 . COMPND 2 MOLECULE: M1 FAMILY AMINOPEPTIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM FCB1/COLUMBIA; . AUTHOR S.MCGOWAN,D.C.GREENBAUM . 889 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34716.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 645 72.6 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 . 125 14.1 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 . 62 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 302 34.0 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 4 0 0 2 1 0 3 2 3 0 1 2 1 0 2 1 1 0 0 0 0 0 0 0 0 2 1 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 4 0 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 0 142 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 145.2 1.9 4.9 33.1 2 197 A K - 0 0 151 372,-0.1 2,-0.6 1,-0.0 371,-0.0 -0.480 360.0-149.0 -73.9 129.6 -0.9 5.6 30.6 3 198 A I - 0 0 74 -2,-0.3 2,-0.5 369,-0.0 371,-0.2 -0.885 11.9-155.7 -95.1 122.9 -1.6 3.2 27.8 4 199 A H E -A 373 0A 69 369,-2.9 369,-1.8 -2,-0.6 2,-0.4 -0.848 6.7-153.1-100.4 130.8 -2.9 4.9 24.7 5 200 A Y E > -A 372 0A 108 -2,-0.5 3,-1.8 367,-0.2 367,-0.3 -0.883 16.5-136.3-110.0 137.5 -5.0 2.9 22.3 6 201 A R G > S+ 0 0 51 365,-2.6 3,-1.4 -2,-0.4 -1,-0.1 0.873 104.1 56.6 -52.6 -41.9 -5.3 3.5 18.6 7 202 A K G 3 S+ 0 0 108 364,-0.4 -1,-0.3 1,-0.3 365,-0.1 0.632 95.1 69.1 -69.4 -11.9 -9.1 2.9 18.5 8 203 A D G < + 0 0 108 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.287 65.3 137.9 -93.5 9.5 -9.6 5.7 21.2 9 204 A Y < + 0 0 67 -3,-1.4 307,-0.0 -4,-0.1 -3,-0.0 -0.331 22.3 163.9 -56.9 128.0 -8.6 8.6 18.9 10 205 A K - 0 0 60 -2,-0.1 -2,-0.0 0, 0.0 33,-0.0 -0.975 39.5-107.5-144.5 136.6 -11.0 11.5 19.5 11 206 A P - 0 0 54 0, 0.0 2,-0.0 0, 0.0 129,-0.0 -0.246 44.5 -99.2 -56.7 150.2 -10.6 15.1 18.4 12 207 A S - 0 0 17 2,-0.2 31,-0.4 1,-0.1 32,-0.2 -0.318 17.4-126.9 -67.4 151.0 -9.9 17.7 21.2 13 208 A G S S+ 0 0 5 30,-0.2 28,-1.9 29,-0.1 2,-0.3 0.328 91.5 65.4 -75.1 6.5 -12.6 19.8 22.7 14 209 A F E -B 40 0B 12 26,-0.3 2,-0.4 29,-0.1 26,-0.2 -0.891 65.7-150.6-128.6 156.9 -10.4 22.8 21.9 15 210 A I E -B 39 0B 58 24,-2.4 24,-2.5 -2,-0.3 2,-0.6 -0.984 3.4-159.1-122.7 138.8 -8.9 24.6 19.0 16 211 A I E +B 38 0B 2 -2,-0.4 22,-0.2 125,-0.3 3,-0.1 -0.983 18.5 169.4-110.9 111.4 -5.6 26.5 19.0 17 212 A N E + 0 0 58 20,-2.8 126,-2.1 -2,-0.6 2,-0.4 0.786 61.7 19.4 -93.1 -33.9 -5.7 28.9 16.1 18 213 A Q E -Bc 37 143B 34 19,-1.4 19,-2.9 124,-0.2 2,-0.4 -0.994 55.1-162.7-145.6 136.4 -2.7 31.1 16.7 19 214 A V E -Bc 36 144B 0 124,-3.1 126,-2.8 -2,-0.4 2,-0.5 -0.972 7.0-173.8-115.0 129.1 0.4 30.8 18.7 20 215 A T E -Bc 35 145B 42 15,-2.2 15,-2.2 -2,-0.4 2,-0.4 -0.969 15.2-173.5-125.1 108.2 2.4 34.0 19.5 21 216 A L E -Bc 34 146B 0 124,-2.7 126,-2.9 -2,-0.5 2,-0.5 -0.840 21.1-169.2-106.8 144.1 5.7 33.2 21.2 22 217 A N E -Bc 33 147B 58 11,-3.1 11,-2.8 -2,-0.4 2,-0.6 -0.975 10.6-171.5-127.1 117.6 8.4 35.3 22.7 23 218 A I E -Bc 32 148B 0 124,-3.3 126,-2.8 -2,-0.5 2,-0.7 -0.938 1.2-173.2-112.8 108.3 11.5 33.4 23.5 24 219 A N E -Bc 31 149B 37 7,-3.1 7,-3.2 -2,-0.6 2,-0.5 -0.898 9.7-157.0-110.9 104.6 14.0 35.4 25.5 25 220 A I E +B 30 0B 2 124,-2.8 126,-0.3 -2,-0.7 5,-0.2 -0.717 17.4 173.8 -88.8 123.1 17.2 33.6 26.0 26 221 A H - 0 0 77 3,-2.4 3,-0.0 -2,-0.5 123,-0.0 -0.712 44.5 -97.7-119.5 177.5 19.4 34.6 28.9 27 222 A D S S+ 0 0 92 -2,-0.2 77,-0.1 1,-0.2 3,-0.1 0.915 120.2 19.8 -58.1 -48.5 22.6 33.3 30.5 28 223 A Q S S+ 0 0 176 1,-0.2 2,-0.3 75,-0.0 -1,-0.2 0.434 132.3 9.9-106.3 0.2 21.0 31.3 33.3 29 224 A E - 0 0 70 73,-0.1 -3,-2.4 75,-0.0 2,-0.5 -0.979 59.3-127.9-172.6 155.6 17.4 30.8 31.9 30 225 A T E -BD 25 101B 1 71,-3.1 71,-2.4 -2,-0.3 2,-0.6 -0.983 21.0-148.5-117.0 129.4 15.2 31.2 29.0 31 226 A I E -BD 24 100B 30 -7,-3.2 -7,-3.1 -2,-0.5 2,-0.6 -0.881 12.0-166.6-100.2 124.8 11.9 33.1 29.4 32 227 A V E -BD 23 99B 0 67,-2.6 67,-2.5 -2,-0.6 2,-0.5 -0.941 4.5-173.2-117.9 109.5 9.0 31.9 27.2 33 228 A R E -BD 22 98B 33 -11,-2.8 -11,-3.1 -2,-0.6 2,-0.4 -0.892 11.4-177.0 -97.0 131.9 5.9 34.0 26.8 34 229 A S E -BD 21 97B 2 63,-2.7 63,-2.2 -2,-0.5 2,-0.5 -0.995 17.8-169.7-137.2 130.9 3.1 32.5 24.9 35 230 A V E -BD 20 96B 58 -15,-2.2 -15,-2.2 -2,-0.4 2,-0.6 -0.983 11.5-164.3-118.8 120.6 -0.3 33.7 23.8 36 231 A L E -BD 19 95B 1 59,-3.9 59,-2.8 -2,-0.5 2,-0.8 -0.935 11.1-150.7-105.4 121.7 -2.6 31.1 22.4 37 232 A D E +BD 18 94B 66 -19,-2.9 -20,-2.8 -2,-0.6 -19,-1.4 -0.839 36.7 176.5 -90.7 113.6 -5.7 32.3 20.5 38 233 A M E -BD 16 93B 2 55,-3.3 55,-2.0 -2,-0.8 2,-0.3 -0.673 22.6-168.3-123.1 170.1 -8.1 29.5 21.2 39 234 A D E -B 15 0B 33 -24,-2.5 -24,-2.4 53,-0.2 2,-0.5 -0.898 31.2-103.3-149.0 171.7 -11.6 28.3 20.7 40 235 A I E -B 14 0B 35 -2,-0.3 -26,-0.3 -26,-0.2 2,-0.1 -0.876 39.9-143.0-100.2 129.9 -14.1 25.7 21.8 41 236 A S > - 0 0 16 -28,-1.9 3,-1.8 -2,-0.5 -26,-0.1 -0.466 27.0-102.5 -92.0 170.2 -14.5 22.9 19.2 42 237 A K T 3 S+ 0 0 194 1,-0.3 -29,-0.1 -2,-0.1 -1,-0.1 0.595 121.0 59.3 -64.6 -10.2 -17.7 21.0 18.2 43 238 A H T 3 S+ 0 0 90 -31,-0.4 -1,-0.3 -29,-0.0 -30,-0.2 0.484 77.7 121.1 -96.7 -5.6 -16.5 18.1 20.4 44 239 A N < - 0 0 41 -3,-1.8 -4,-0.0 -31,-0.2 -32,-0.0 -0.347 36.6-179.1 -62.9 135.0 -16.3 20.1 23.6 45 240 A V - 0 0 130 -2,-0.1 -1,-0.1 0, 0.0 -3,-0.0 -0.067 64.8 -87.9-122.2 31.1 -18.4 18.9 26.5 46 241 A G S S+ 0 0 46 1,-0.1 3,-0.1 -33,-0.1 39,-0.1 0.794 77.2 161.8 66.4 29.8 -17.4 21.6 28.9 47 242 A E - 0 0 63 1,-0.2 -1,-0.1 38,-0.1 41,-0.1 -0.181 48.0 -79.7 -69.2 166.8 -14.4 19.7 30.1 48 243 A D - 0 0 68 1,-0.1 2,-0.7 36,-0.1 36,-0.2 -0.404 45.1-114.3 -57.4 142.6 -11.4 21.1 32.0 49 244 A L E -I 83 0C 0 34,-2.2 34,-3.4 -3,-0.1 2,-0.5 -0.806 41.5-174.7 -79.7 113.2 -8.8 22.9 29.8 50 245 A V E -I 82 0C 57 -2,-0.7 2,-0.4 32,-0.2 32,-0.2 -0.952 6.3-171.9-118.6 118.5 -5.7 20.7 30.1 51 246 A F E -I 81 0C 0 30,-2.7 30,-3.0 -2,-0.5 2,-0.3 -0.846 25.4-121.3-104.4 145.3 -2.4 21.6 28.5 52 247 A D E +IJ 80 134C 23 82,-3.3 82,-2.0 -2,-0.4 28,-0.2 -0.622 42.1 158.8 -74.7 144.7 0.7 19.5 28.3 53 248 A G - 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0 0 102 -3,-1.1 -3,-0.2 -4,-0.4 3,-0.1 0.955 34.2-163.4 55.2 49.0 48.3 -13.2 8.6 715 910 A Y > < - 0 0 37 -5,-2.4 3,-2.4 1,-0.2 4,-0.3 -0.413 36.9 -76.0 -59.2 141.0 48.9 -13.2 4.9 716 911 A P T 3 S- 0 0 93 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.152 109.3 -12.5 -52.8 124.6 52.6 -13.0 4.2 717 912 A N T >> S+ 0 0 123 -3,-0.1 3,-1.6 1,-0.1 4,-0.7 0.564 85.2 142.0 65.6 15.1 54.0 -9.5 4.7 718 913 A I H <> + 0 0 1 -3,-2.4 4,-2.5 1,-0.3 3,-0.5 0.779 60.2 72.5 -58.6 -24.8 50.5 -8.0 4.9 719 914 A L H 3> S+ 0 0 34 -4,-0.3 4,-3.1 1,-0.3 5,-0.3 0.872 90.3 58.7 -57.9 -35.8 51.8 -5.6 7.6 720 915 A N H <> S+ 0 0 102 -3,-1.6 4,-2.1 1,-0.2 -1,-0.3 0.924 109.1 44.0 -57.1 -42.1 53.8 -3.8 4.9 721 916 A E H X S+ 0 0 22 -4,-0.7 4,-2.7 -3,-0.5 -2,-0.2 0.906 112.1 53.0 -71.0 -36.4 50.5 -3.1 3.1 722 917 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.944 110.1 46.6 -62.7 -51.7 48.8 -2.2 6.4 723 918 A I H < S+ 0 0 29 -4,-3.1 4,-0.5 2,-0.2 -1,-0.2 0.874 112.9 49.4 -58.2 -44.8 51.5 0.4 7.2 724 919 A E H >< S+ 0 0 116 -4,-2.1 3,-1.6 -5,-0.3 -1,-0.2 0.926 108.1 54.5 -61.1 -41.2 51.4 1.9 3.7 725 920 A H H >< S+ 0 0 10 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.856 96.9 65.5 -59.4 -36.2 47.6 2.1 4.0 726 921 A S T 3< S+ 0 0 3 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.733 97.4 57.7 -57.9 -18.5 47.9 4.1 7.2 727 922 A K T < S+ 0 0 121 -3,-1.6 -1,-0.3 -4,-0.5 -2,-0.2 0.407 79.3 119.4 -96.6 0.2 49.5 6.8 5.1 728 923 A S < - 0 0 17 -3,-2.0 6,-0.1 -4,-0.2 -3,-0.0 -0.342 67.5-132.9 -66.1 144.9 46.5 7.2 2.7 729 924 A P S S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.710 84.8 89.7 -65.2 -24.5 44.8 10.7 2.6 730 925 A Y >> - 0 0 8 1,-0.2 4,-2.2 -49,-0.1 3,-0.8 -0.684 69.4-149.7 -84.9 121.5 41.4 8.9 2.9 731 926 A P H 3> S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.4 0.840 98.3 63.4 -55.8 -36.5 40.1 8.4 6.5 732 927 A S H 3> S+ 0 0 15 -445,-0.4 4,-1.2 1,-0.2 -444,-0.1 0.920 110.4 40.2 -53.0 -42.9 38.3 5.3 5.3 733 928 A N H <> S+ 0 0 0 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.945 117.0 44.7 -69.6 -51.0 41.7 3.8 4.5 734 929 A W H X S+ 0 0 11 -4,-2.2 4,-1.5 1,-0.3 -2,-0.2 0.852 114.7 47.8 -74.7 -28.7 43.7 5.0 7.5 735 930 A L H X S+ 0 0 4 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.3 0.837 110.6 53.1 -71.0 -35.9 41.1 4.1 10.0 736 931 A T H X S+ 0 0 21 -4,-1.2 4,-2.8 -5,-0.4 5,-0.3 0.896 102.8 58.2 -58.6 -39.8 40.9 0.7 8.3 737 932 A S H X S+ 0 0 0 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.916 106.5 50.1 -59.8 -38.4 44.7 0.5 8.8 738 933 A L H < S+ 0 0 0 -4,-1.5 4,-0.5 2,-0.2 3,-0.4 0.962 112.0 44.8 -58.2 -58.6 44.0 0.9 12.5 739 934 A S H >< S+ 0 0 25 -4,-2.1 3,-1.5 1,-0.2 37,-0.4 0.923 115.3 46.2 -58.7 -44.6 41.3 -1.8 12.7 740 935 A V H >< S+ 0 0 1 -4,-2.8 3,-1.1 1,-0.3 -1,-0.2 0.755 102.0 66.1 -74.1 -21.1 43.3 -4.4 10.6 741 936 A S G >< S+ 0 0 0 -4,-1.4 3,-2.4 -3,-0.4 6,-0.6 0.583 74.7 90.2 -72.6 -10.3 46.5 -3.7 12.6 742 937 A A G < S+ 0 0 9 -3,-1.5 -1,-0.2 -4,-0.5 36,-0.2 0.807 82.0 59.3 -50.1 -31.8 44.7 -5.2 15.7 743 938 A Y G < S+ 0 0 61 -3,-1.1 -1,-0.3 -4,-0.2 2,-0.3 0.319 105.9 58.3 -83.2 10.2 46.2 -8.5 14.5 744 939 A F S X S- 0 0 33 -3,-2.4 3,-1.4 -25,-0.0 -33,-0.0 -0.873 89.4-108.9-136.6 167.2 49.8 -7.2 14.7 745 940 A D T 3 S+ 0 0 146 -2,-0.3 3,-0.4 1,-0.3 4,-0.3 0.613 110.2 71.7 -70.0 -11.8 52.3 -5.7 17.2 746 941 A K T 3> + 0 0 67 1,-0.2 4,-2.5 -5,-0.2 3,-0.3 0.489 65.7 103.2 -83.0 -3.1 51.8 -2.4 15.4 747 942 A Y H <> S+ 0 0 1 -3,-1.4 4,-2.7 -6,-0.6 -1,-0.2 0.896 81.6 43.6 -48.4 -53.4 48.3 -1.8 16.7 748 943 A F H > S+ 0 0 78 -3,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.865 110.9 55.4 -69.9 -28.7 49.2 0.8 19.4 749 944 A E H > S+ 0 0 109 -4,-0.3 4,-2.4 -3,-0.3 -1,-0.2 0.951 113.4 42.4 -65.8 -42.2 51.6 2.7 17.1 750 945 A L H X S+ 0 0 1 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.872 108.9 59.0 -71.9 -30.9 48.7 3.0 14.6 751 946 A Y H X S+ 0 0 5 -4,-2.7 4,-2.1 -5,-0.3 -2,-0.2 0.935 111.8 41.5 -59.0 -49.6 46.3 3.9 17.5 752 947 A D H X S+ 0 0 73 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.919 114.8 50.0 -64.6 -43.8 48.5 6.8 18.3 753 948 A K H X S+ 0 0 77 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.952 115.9 41.9 -61.5 -47.2 49.0 7.9 14.7 754 949 A T H X S+ 0 0 0 -4,-3.1 4,-1.3 2,-0.2 -1,-0.2 0.823 110.7 56.5 -74.2 -28.1 45.4 7.8 13.9 755 950 A Y H >X S+ 0 0 68 -4,-2.1 4,-2.3 -5,-0.3 3,-0.6 0.949 107.5 49.7 -62.1 -48.2 44.3 9.4 17.2 756 951 A K H 3< S+ 0 0 138 -4,-2.2 4,-0.3 1,-0.3 -2,-0.2 0.875 111.1 48.8 -59.1 -37.2 46.6 12.3 16.3 757 952 A L H 3< S+ 0 0 85 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.732 120.8 36.9 -70.3 -25.2 45.0 12.5 12.8 758 953 A S H X< S+ 0 0 0 -4,-1.3 3,-1.6 -3,-0.6 7,-0.5 0.674 91.1 86.6 -97.2 -26.0 41.5 12.5 14.3 759 954 A K T 3< S+ 0 0 81 -4,-2.3 -3,-0.1 1,-0.3 -1,-0.1 0.633 85.9 52.0 -68.3 -19.2 41.7 14.5 17.5 760 955 A D T 3 S+ 0 0 105 -4,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.257 98.0 68.2-105.0 12.2 41.0 18.0 16.1 761 956 A D S <> S- 0 0 9 -3,-1.6 4,-2.8 1,-0.1 5,-0.2 -0.976 73.6-148.7-128.2 117.1 37.9 17.2 14.2 762 957 A E H > S+ 0 0 34 -2,-0.5 4,-1.3 1,-0.2 -1,-0.1 0.851 97.0 41.0 -54.2 -42.6 35.0 16.4 16.5 763 958 A L H > S+ 0 0 12 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.879 113.5 51.3 -77.2 -39.0 33.3 14.0 14.0 764 959 A L H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.893 107.4 54.9 -63.3 -40.0 36.5 12.4 12.8 765 960 A L H X S+ 0 0 31 -4,-2.8 4,-2.8 -7,-0.5 -1,-0.2 0.920 106.2 52.2 -56.7 -42.1 37.4 11.7 16.5 766 961 A Q H X S+ 0 0 4 -4,-1.3 4,-2.4 -5,-0.2 -2,-0.2 0.911 108.8 49.9 -62.2 -40.2 34.0 10.0 16.9 767 962 A E H X S+ 0 0 18 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.855 110.2 50.5 -65.7 -36.3 34.8 7.8 13.8 768 963 A W H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.912 107.9 52.8 -63.4 -45.9 38.2 7.0 15.4 769 964 A L H X S+ 0 0 2 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.945 109.1 50.1 -58.9 -42.4 36.4 6.1 18.7 770 965 A K H X S+ 0 0 55 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.866 109.0 51.8 -60.0 -40.6 34.2 3.7 16.7 771 966 A T H < S+ 0 0 3 -4,-1.6 4,-0.5 2,-0.2 -2,-0.2 0.915 112.1 45.2 -64.3 -43.1 37.3 2.1 15.0 772 967 A V H >< S+ 0 0 0 -4,-2.7 3,-1.4 1,-0.2 -2,-0.2 0.946 113.0 51.3 -63.1 -46.9 38.9 1.5 18.4 773 968 A S H 3< S+ 0 0 0 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.852 113.3 44.3 -59.6 -37.2 35.6 0.1 19.8 774 969 A R T 3< S+ 0 0 121 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.461 86.8 126.2 -85.3 -8.5 35.1 -2.3 16.9 775 970 A S < - 0 0 0 -3,-1.4 2,-2.3 -4,-0.5 -35,-0.1 -0.308 67.7-124.6 -62.2 136.4 38.8 -3.4 16.9 776 971 A D + 0 0 67 -37,-0.4 2,-0.4 -2,-0.1 -1,-0.1 -0.469 56.4 150.8 -85.2 75.3 39.4 -7.1 17.2 777 972 A R > - 0 0 41 -2,-2.3 3,-1.2 1,-0.1 4,-0.1 -0.895 50.5-148.7-112.0 131.3 41.6 -6.9 20.2 778 973 A K T 3 S+ 0 0 82 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.821 108.0 49.6 -61.7 -32.4 42.0 -9.5 23.0 779 974 A D T 3> S+ 0 0 42 1,-0.2 4,-2.3 2,-0.1 -1,-0.3 -0.037 73.6 127.4 -96.6 31.9 42.6 -6.6 25.4 780 975 A I H <> + 0 0 0 -3,-1.2 4,-2.4 1,-0.2 5,-0.2 0.869 69.8 55.1 -57.0 -35.8 39.4 -4.7 24.1 781 976 A Y H > S+ 0 0 28 -3,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.913 109.6 46.4 -67.3 -37.5 38.1 -4.3 27.7 782 977 A E H > S+ 0 0 115 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.895 111.0 53.5 -69.1 -36.2 41.4 -2.6 28.7 783 978 A I H X S+ 0 0 2 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.896 106.9 50.9 -64.3 -40.8 41.2 -0.4 25.6 784 979 A L H X S+ 0 0 2 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.874 107.9 53.3 -62.7 -36.7 37.6 0.7 26.4 785 980 A K H X S+ 0 0 55 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.922 109.2 48.6 -65.7 -42.2 38.8 1.7 29.9 786 981 A K H X S+ 0 0 62 -4,-2.0 4,-2.6 2,-0.2 5,-0.4 0.906 111.5 49.9 -62.1 -43.8 41.6 3.8 28.2 787 982 A L H X>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 4,-2.3 0.932 111.6 49.7 -59.4 -43.4 39.0 5.4 25.9 788 983 A E H <>S+ 0 0 52 -4,-2.7 5,-2.0 3,-0.2 -2,-0.2 0.909 117.5 38.7 -61.4 -44.4 36.9 6.1 29.0 789 984 A N H <5S+ 0 0 106 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.856 128.4 28.6 -76.9 -36.6 39.7 7.7 31.0 790 985 A E H <5S+ 0 0 107 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.756 133.4 11.0-101.6 -32.1 41.5 9.6 28.2 791 986 A V T <5S+ 0 0 32 -4,-2.3 -3,-0.2 -5,-0.4 -4,-0.1 0.767 125.2 36.6-117.6 -58.5 39.0 10.5 25.5 792 987 A L T > > - 0 0 11 1,-0.2 4,-2.1 -536,-0.1 3,-0.8 -0.629 58.0-147.6 -75.0 120.5 27.4 14.0 23.8 798 993 A P H 3> S+ 0 0 1 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.860 97.1 59.1 -61.4 -32.6 25.3 11.0 22.5 799 994 A N H 3> S+ 0 0 5 -539,-0.3 4,-1.4 2,-0.2 5,-0.1 0.865 107.5 46.0 -57.5 -39.1 27.7 10.8 19.5 800 995 A D H <> S+ 0 0 34 -3,-0.8 4,-1.9 2,-0.2 5,-0.2 0.945 115.3 45.7 -69.5 -49.8 30.6 10.2 21.9 801 996 A I H X S+ 0 0 7 -4,-2.1 4,-1.9 1,-0.2 5,-0.3 0.954 114.8 46.7 -57.8 -50.7 28.8 7.6 24.0 802 997 A R H X S+ 0 0 35 -4,-2.9 4,-1.6 1,-0.2 -1,-0.2 0.853 111.2 53.8 -61.3 -34.7 27.4 5.7 21.1 803 998 A A H < S+ 0 0 0 -4,-1.4 -30,-0.2 -5,-0.3 -1,-0.2 0.876 110.4 45.4 -69.4 -37.8 30.8 5.7 19.3 804 999 A V H < S+ 0 0 0 -4,-1.9 4,-0.3 -3,-0.2 -1,-0.2 0.865 127.0 22.9 -73.6 -36.4 32.7 4.2 22.3 805 1000 A Y H X S+ 0 0 13 -4,-1.9 4,-1.4 -5,-0.2 -3,-0.2 0.851 106.8 62.4-108.0 -39.0 30.2 1.5 23.1 806 1001 A L H X S+ 0 0 44 -4,-1.6 4,-0.6 -5,-0.3 3,-0.4 0.896 102.1 50.6 -63.6 -44.5 28.0 0.4 20.3 807 1002 A P H >4 S+ 0 0 19 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 0.934 108.5 55.2 -58.7 -39.4 30.6 -1.0 17.9 808 1003 A F H >4 S+ 0 0 0 -4,-0.3 3,-2.4 1,-0.3 7,-0.3 0.833 95.9 65.6 -58.2 -35.5 32.1 -3.0 20.7 809 1004 A T H 3< S+ 0 0 10 -4,-1.4 -1,-0.3 -3,-0.4 -3,-0.1 0.702 95.0 60.1 -64.5 -15.4 28.7 -4.6 21.3 810 1005 A N T << S+ 0 0 82 -3,-1.9 2,-1.1 -4,-0.6 -1,-0.3 0.391 73.1 111.7 -88.7 4.8 29.0 -6.2 17.9 811 1006 A N <>> - 0 0 18 -3,-2.4 4,-2.5 1,-0.2 5,-0.8 -0.697 55.6-163.1 -83.4 104.4 32.1 -8.0 18.9 812 1007 A L H >5S+ 0 0 15 -2,-1.1 4,-0.7 1,-0.2 -1,-0.2 0.908 81.3 38.0 -62.2 -48.5 30.8 -11.5 18.9 813 1008 A R H 45S+ 0 0 63 1,-0.1 -1,-0.2 2,-0.1 -165,-0.1 0.873 126.7 31.7 -67.5 -41.1 33.5 -13.2 21.0 814 1009 A R H >45S+ 0 0 65 2,-0.2 3,-1.6 -6,-0.1 8,-0.2 0.851 114.1 50.9 -96.2 -41.0 34.2 -10.5 23.5 815 1010 A F H 3<5S+ 0 0 0 -4,-2.5 7,-0.3 -7,-0.3 8,-0.3 0.919 115.6 47.8 -61.8 -37.1 30.9 -8.6 24.1 816 1011 A H T 3< S+ 0 0 5 -3,-2.5 4,-2.3 -5,-0.1 5,-0.1 0.502 71.5 131.6 84.0 3.8 28.9 -11.5 31.5 821 1016 A K H > S+ 0 0 84 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.809 70.2 53.3 -62.0 -30.9 31.3 -8.6 31.9 822 1017 A G H > S+ 0 0 0 -5,-0.3 4,-2.3 -7,-0.3 -1,-0.2 0.916 110.4 45.9 -66.5 -44.8 30.3 -7.2 28.5 823 1018 A Y H > S+ 0 0 0 -8,-0.3 4,-2.4 -6,-0.3 -2,-0.2 0.877 113.7 51.2 -65.4 -36.8 26.6 -7.2 29.5 824 1019 A K H X S+ 0 0 104 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.921 108.7 49.8 -64.8 -46.1 27.6 -5.7 32.8 825 1020 A L H X S+ 0 0 22 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.908 113.2 45.4 -63.2 -45.7 29.7 -2.9 31.2 826 1021 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.911 110.4 53.4 -70.1 -38.0 26.8 -1.9 28.8 827 1022 A A H X S+ 0 0 4 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.900 107.8 52.5 -60.8 -37.9 24.2 -2.0 31.5 828 1023 A E H X S+ 0 0 105 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.927 110.6 47.0 -62.2 -42.3 26.4 0.4 33.6 829 1024 A V H X S+ 0 0 10 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.873 112.0 50.1 -66.2 -39.6 26.6 2.8 30.6 830 1025 A I H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.956 112.0 47.6 -64.4 -48.5 22.8 2.6 30.1 831 1026 A T H X S+ 0 0 34 -4,-2.7 4,-0.7 -5,-0.2 -2,-0.2 0.900 114.3 46.7 -59.5 -41.4 22.1 3.3 33.7 832 1027 A K H >< S+ 0 0 102 -4,-2.3 3,-0.7 1,-0.2 4,-0.3 0.913 114.7 46.7 -65.6 -45.7 24.6 6.3 33.7 833 1028 A T H >X S+ 0 0 2 -4,-2.8 4,-2.8 1,-0.2 3,-1.9 0.877 101.8 65.4 -64.3 -37.8 23.2 7.7 30.5 834 1029 A D H 3< S+ 0 0 12 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.744 87.3 71.3 -59.8 -26.5 19.6 7.3 31.7 835 1030 A K T << S+ 0 0 129 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.767 121.6 9.8 -59.4 -29.6 20.3 9.9 34.5 836 1031 A F T <4 S+ 0 0 31 -3,-1.9 -2,-0.2 -4,-0.3 -1,-0.2 0.590 137.0 32.4-128.3 -18.2 20.4 12.6 31.8 837 1032 A N X + 0 0 0 -4,-2.8 4,-2.6 1,-0.1 5,-0.2 -0.655 51.3 175.4-145.9 85.4 19.2 11.2 28.5 838 1033 A P H > S+ 0 0 34 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.821 83.4 58.0 -57.2 -36.6 16.5 8.4 28.7 839 1034 A M H > S+ 0 0 61 2,-0.2 4,-1.9 -731,-0.2 5,-0.1 0.936 111.6 38.7 -61.0 -48.6 16.3 8.4 24.9 840 1035 A V H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.889 111.9 58.2 -74.3 -33.3 19.9 7.6 24.3 841 1036 A A H X S+ 0 0 0 -4,-2.6 4,-0.6 -8,-0.2 -1,-0.2 0.930 107.7 48.1 -58.3 -38.2 20.0 5.3 27.3 842 1037 A T H >< S+ 0 0 2 -4,-2.1 3,-1.0 1,-0.2 -2,-0.2 0.901 107.4 54.4 -70.9 -38.3 17.2 3.3 25.6 843 1038 A Q H >< S+ 0 0 59 -4,-1.9 3,-1.5 1,-0.2 -1,-0.2 0.864 102.1 59.9 -55.1 -37.1 19.2 3.3 22.2 844 1039 A L H 3< S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.661 89.2 72.4 -73.3 -17.8 22.1 1.8 24.2 845 1040 A C T X< + 0 0 0 -3,-1.0 3,-2.1 -4,-0.6 4,-0.4 0.494 66.2 107.7 -64.5 -9.7 19.8 -1.2 25.1 846 1041 A E G X + 0 0 40 -3,-1.5 3,-2.2 1,-0.3 4,-0.3 0.825 69.5 56.5 -46.4 -43.1 20.1 -2.4 21.5 847 1042 A P G > S+ 0 0 13 0, 0.0 3,-0.7 0, 0.0 -1,-0.3 0.744 100.2 60.9 -64.4 -22.8 22.4 -5.5 22.2 848 1043 A F G X S+ 0 0 0 -3,-2.1 3,-1.9 1,-0.2 4,-0.2 0.557 78.7 90.2 -76.5 -7.7 19.9 -6.8 24.7 849 1044 A K G < S+ 0 0 23 -3,-2.2 3,-0.3 -4,-0.4 -1,-0.2 0.782 91.2 42.5 -61.6 -29.2 17.2 -7.1 22.0 850 1045 A L G X S+ 0 0 17 -3,-0.7 3,-2.6 -4,-0.3 4,-0.4 0.182 77.4 121.2 -97.5 16.9 18.2 -10.6 21.1 851 1046 A W G X S+ 0 0 21 -3,-1.9 3,-1.1 1,-0.3 -1,-0.2 0.835 73.9 50.1 -57.4 -36.3 18.7 -11.8 24.8 852 1047 A N G 3 S+ 0 0 52 -3,-0.3 -1,-0.3 1,-0.2 -208,-0.3 0.445 102.1 65.1 -84.4 -0.5 16.1 -14.6 24.5 853 1048 A K G < S+ 0 0 26 -3,-2.6 -208,-2.6 -210,-0.1 -1,-0.2 0.494 88.5 85.2 -92.9 -8.2 17.7 -15.9 21.4 854 1049 A L B < S-b 645 0J 1 -3,-1.1 -210,-0.3 -4,-0.4 -208,-0.2 -0.310 93.1 -70.9 -92.6 174.1 21.0 -16.9 22.9 855 1050 A D > - 0 0 20 -210,-2.0 4,-2.6 -211,-0.3 5,-0.2 -0.184 56.6-103.0 -58.2 157.6 22.2 -20.0 24.8 856 1051 A T H > S+ 0 0 100 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.848 118.2 55.1 -63.7 -34.3 20.7 -20.4 28.2 857 1052 A K H > S+ 0 0 91 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.954 113.3 40.9 -61.3 -49.2 23.7 -19.2 30.1 858 1053 A R H > S+ 0 0 2 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.859 110.7 58.3 -67.9 -34.7 23.9 -15.9 28.2 859 1054 A Q H X S+ 0 0 42 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.951 109.8 45.3 -56.0 -48.3 20.1 -15.5 28.3 860 1055 A E H X S+ 0 0 109 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.926 112.3 50.2 -61.8 -46.2 20.4 -15.6 32.1 861 1056 A L H X S+ 0 0 24 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.893 114.4 43.8 -59.1 -47.1 23.4 -13.2 32.2 862 1057 A M H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.913 113.0 51.5 -64.1 -45.5 21.6 -10.6 30.0 863 1058 A L H X S+ 0 0 48 -4,-2.7 4,-2.7 -5,-0.3 -2,-0.2 0.890 107.1 54.8 -60.0 -39.6 18.4 -11.1 31.9 864 1059 A N H X S+ 0 0 83 -4,-2.7 4,-2.4 -5,-0.2 -1,-0.2 0.935 109.7 46.1 -59.5 -41.4 20.2 -10.5 35.2 865 1060 A E H X S+ 0 0 38 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.891 111.7 51.6 -70.4 -37.6 21.6 -7.2 33.9 866 1061 A M H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.912 111.1 47.3 -65.0 -41.3 18.2 -6.1 32.6 867 1062 A N H X S+ 0 0 70 -4,-2.7 4,-1.4 2,-0.2 -2,-0.2 0.889 109.5 54.0 -66.1 -38.5 16.6 -6.8 35.9 868 1063 A T H < S+ 0 0 79 -4,-2.4 3,-0.5 1,-0.2 4,-0.2 0.945 111.2 45.9 -56.7 -49.2 19.5 -4.9 37.7 869 1064 A M H >< S+ 0 0 1 -4,-2.6 3,-1.6 1,-0.2 -2,-0.2 0.897 110.0 54.2 -58.7 -39.7 18.7 -1.9 35.5 870 1065 A L H 3< S+ 0 0 32 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.772 103.3 57.1 -68.7 -24.7 14.9 -2.3 36.1 871 1066 A Q T 3< S+ 0 0 99 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.410 75.4 120.0 -86.0 -2.9 15.5 -2.2 39.8 872 1067 A E X - 0 0 77 -3,-1.6 3,-1.9 -4,-0.2 -3,-0.0 -0.522 60.9-144.7 -68.4 122.2 17.3 1.2 39.6 873 1068 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.841 97.4 48.3 -60.1 -31.8 15.2 3.5 41.8 874 1069 A Q T 3 S+ 0 0 163 -3,-0.0 -2,-0.1 2,-0.0 -3,-0.0 0.201 80.6 142.7 -93.8 15.7 15.9 6.5 39.5 875 1070 A I < - 0 0 28 -3,-1.9 2,-0.0 -6,-0.1 -44,-0.0 -0.200 50.8-115.4 -59.6 142.8 15.1 4.7 36.2 876 1071 A S > - 0 0 18 1,-0.1 4,-2.7 -38,-0.0 5,-0.2 -0.328 16.4-118.1 -77.3 159.4 13.3 6.8 33.6 877 1072 A N H > S+ 0 0 138 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.889 116.7 52.7 -58.9 -38.4 9.8 6.0 32.3 878 1073 A N H > S+ 0 0 29 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.949 113.3 40.2 -67.4 -46.1 11.3 5.5 28.9 879 1074 A L H > S+ 0 0 1 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.921 115.2 51.5 -70.7 -46.6 13.9 3.0 30.0 880 1075 A K H X S+ 0 0 56 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.941 111.4 47.1 -53.0 -50.9 11.6 1.1 32.5 881 1076 A E H X S+ 0 0 24 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.885 113.0 50.0 -59.4 -43.1 8.9 0.7 29.9 882 1077 A Y H X S+ 0 0 17 -4,-1.8 4,-2.8 -5,-0.3 -1,-0.2 0.952 113.7 43.1 -63.5 -48.5 11.4 -0.5 27.3 883 1078 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.837 111.4 55.4 -72.4 -30.9 13.0 -3.1 29.6 884 1079 A L H <>S+ 0 0 74 -4,-2.5 5,-2.3 -5,-0.3 -1,-0.2 0.918 112.8 42.5 -63.6 -42.9 9.6 -4.3 30.9 885 1080 A R H ><5S+ 0 0 51 -4,-2.1 3,-1.2 -5,-0.2 -2,-0.2 0.935 115.3 50.2 -68.3 -42.7 8.5 -5.0 27.4 886 1081 A L H 3<5S+ 0 0 0 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.849 111.8 46.1 -66.7 -34.9 11.8 -6.5 26.4 887 1082 A T T 3<5S- 0 0 15 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.348 108.5-122.2 -93.3 9.0 12.0 -8.9 29.4 888 1083 A N T < 5 0 0 113 -3,-1.2 -3,-0.2 1,-0.2 -2,-0.1 0.857 360.0 360.0 59.0 39.1 8.4 -10.0 28.9 889 1084 A K < 0 0 102 -5,-2.3 -1,-0.2 -6,-0.2 -2,-0.0 -0.555 360.0 360.0 -78.5 360.0 7.5 -8.9 32.5