==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-JUL-09 3ICC . COMPND 2 MOLECULE: PUTATIVE 3-OXOACYL-(ACYL CARRIER PROTEIN) REDUCTA . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS STR. 'AMES ANCESTOR . AUTHOR J.HOU,M.CHRUSZCZ,H.ZHENG,M.CYMBOROWSKI,H.-B.LUO,T.SKARINA,S. . 510 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22009.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 399 78.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 76 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 27 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 192 37.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.2 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 0 1 0 0 0 2 2 2 5 1 0 0 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 2 4 4 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 . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 -2 A A 0 0 148 0, 0.0 2,-0.3 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 129.8 16.1 27.2 24.3 2 -1 A N + 0 0 51 1,-0.1 3,-0.0 27,-0.1 256,-0.0 -0.566 360.0 165.0 -72.2 133.3 18.1 28.5 27.3 3 0 A S > + 0 0 73 -2,-0.3 3,-1.6 3,-0.1 -1,-0.1 -0.137 33.0 129.4-132.9 30.1 21.4 26.6 28.0 4 1 A X T 3 S+ 0 0 59 1,-0.3 27,-0.2 28,-0.0 26,-0.1 0.798 77.4 37.9 -58.1 -33.7 22.8 29.4 30.3 5 2 A L T > S+ 0 0 0 25,-2.8 3,-2.6 22,-0.2 -1,-0.3 0.142 78.9 150.3-110.7 19.2 23.6 26.9 33.1 6 3 A K T < S+ 0 0 159 -3,-1.6 26,-0.2 24,-0.4 3,-0.1 -0.255 74.7 15.6 -53.0 134.5 24.8 23.9 31.1 7 4 A G T 3 S+ 0 0 70 24,-0.6 -1,-0.3 1,-0.3 2,-0.1 0.233 101.7 126.0 84.2 -11.8 27.4 22.0 33.1 8 5 A K < - 0 0 63 -3,-2.6 25,-3.1 84,-0.0 2,-0.5 -0.433 48.6-149.2 -82.9 150.3 26.3 23.7 36.3 9 6 A V E -a 33 0A 9 23,-0.2 84,-2.5 -2,-0.1 85,-1.8 -0.985 17.2-173.4-122.3 129.4 25.2 22.1 39.6 10 7 A A E -ab 34 94A 0 23,-3.1 25,-3.2 -2,-0.5 2,-0.5 -0.925 17.7-157.0-126.0 143.5 22.8 23.7 41.9 11 8 A L E -ab 35 95A 0 83,-2.4 85,-2.9 -2,-0.4 2,-0.5 -0.981 11.4-172.3-113.7 125.5 21.4 23.0 45.4 12 9 A V E > -ab 36 96A 0 23,-2.6 25,-2.4 -2,-0.5 3,-0.5 -0.978 14.8-145.4-116.0 119.0 18.0 24.5 46.2 13 10 A T T 3 S+ 0 0 1 83,-2.4 85,-0.2 -2,-0.5 25,-0.1 -0.560 76.9 10.4 -84.2 150.2 16.8 24.2 49.9 14 11 A G T 3 S+ 0 0 23 -2,-0.2 3,-0.5 84,-0.2 6,-0.4 0.870 79.1 149.2 49.5 51.7 13.1 23.7 50.8 15 12 A A < + 0 0 0 22,-2.4 23,-0.2 -3,-0.5 -1,-0.1 0.142 28.8 106.4-106.3 18.4 12.1 23.1 47.2 16 13 A S S S- 0 0 9 21,-0.3 2,-0.2 32,-0.0 -1,-0.2 0.796 95.3 -14.8 -56.4 -36.7 9.1 20.8 47.7 17 14 A R S >> S+ 0 0 110 -3,-0.5 4,-1.5 31,-0.0 3,-0.6 -0.863 106.2 27.8-155.2-178.8 6.7 23.6 46.8 18 15 A G H 3> S- 0 0 15 -2,-0.2 4,-1.8 1,-0.2 5,-0.1 -0.089 117.2 -10.7 59.0-139.5 6.3 27.3 46.3 19 16 A I H 3> S+ 0 0 28 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.909 134.7 55.5 -65.1 -43.3 9.2 29.5 45.4 20 17 A G H <> S+ 0 0 0 -3,-0.6 4,-2.5 -6,-0.4 -5,-0.2 0.894 107.7 48.7 -57.7 -44.4 11.8 26.8 45.9 21 18 A R H X S+ 0 0 59 -4,-1.5 4,-2.5 -7,-0.3 -1,-0.2 0.891 111.5 50.0 -62.3 -39.0 10.1 24.4 43.5 22 19 A A H X S+ 0 0 6 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.893 110.4 49.4 -68.3 -39.6 9.8 27.2 40.9 23 20 A I H X S+ 0 0 1 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.907 110.6 51.4 -63.2 -48.2 13.5 28.1 41.2 24 21 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.934 111.2 47.1 -54.9 -46.6 14.4 24.4 40.8 25 22 A K H X S+ 0 0 81 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.913 114.8 46.5 -60.8 -43.7 12.3 24.0 37.7 26 23 A R H X S+ 0 0 35 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.913 111.6 49.4 -67.7 -47.8 13.8 27.2 36.1 27 24 A L H <>S+ 0 0 1 -4,-2.9 5,-2.0 1,-0.2 3,-0.2 0.908 113.2 47.8 -58.1 -43.5 17.4 26.3 36.9 28 25 A A H ><5S+ 0 0 6 -4,-2.3 3,-1.3 -5,-0.2 30,-0.2 0.848 107.1 56.6 -63.4 -37.5 16.9 22.8 35.4 29 26 A N H 3<5S+ 0 0 105 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.833 104.3 54.3 -61.4 -31.5 15.3 24.3 32.3 30 27 A D T 3<5S- 0 0 3 -4,-1.5 -25,-2.8 -3,-0.2 -24,-0.4 0.404 131.3 -92.1 -88.2 2.9 18.4 26.4 31.9 31 28 A G T < 5S+ 0 0 38 -3,-1.3 -24,-0.6 1,-0.3 -3,-0.2 0.273 78.7 137.3 110.3 -5.7 20.6 23.3 31.9 32 29 A A < - 0 0 1 -5,-2.0 2,-0.6 -26,-0.2 26,-0.6 -0.367 56.6-123.4 -73.0 142.7 21.7 22.9 35.6 33 30 A L E -ac 9 58A 29 -25,-3.1 -23,-3.1 -28,-0.2 2,-0.6 -0.787 39.3-151.7 -74.7 123.5 21.7 19.6 37.5 34 31 A V E -ac 10 59A 0 24,-2.1 26,-2.1 -2,-0.6 2,-0.7 -0.878 19.1-157.9-115.8 116.7 19.4 20.4 40.4 35 32 A A E -ac 11 60A 0 -25,-3.2 -23,-2.6 -2,-0.6 2,-0.8 -0.809 17.2-156.1 -81.3 116.1 19.5 18.9 43.9 36 33 A I E -ac 12 61A 0 24,-3.4 26,-2.0 -2,-0.7 2,-0.2 -0.833 9.6-159.6 -99.8 100.4 16.0 19.5 45.3 37 34 A H E - c 0 62A 3 -25,-2.4 -22,-2.4 -2,-0.8 2,-0.3 -0.592 9.6-174.7 -83.7 146.4 16.1 19.5 49.1 38 35 A Y E - c 0 63A 21 24,-2.0 26,-2.4 -2,-0.2 4,-0.1 -0.985 21.4-149.0-140.4 152.6 13.0 18.8 51.2 39 36 A G S S- 0 0 41 -2,-0.3 28,-0.1 24,-0.2 3,-0.1 0.668 80.7 -0.8 -97.2 -22.6 12.5 18.9 55.0 40 37 A N S S+ 0 0 137 1,-0.3 2,-0.4 25,-0.1 -2,-0.1 0.395 116.5 22.6-131.4 -90.0 9.8 16.3 55.6 41 38 A R - 0 0 182 1,-0.1 4,-0.4 22,-0.0 3,-0.4 -0.752 56.0-146.8-100.4 140.3 8.1 14.1 53.1 42 39 A K S > S+ 0 0 97 -2,-0.4 4,-2.9 1,-0.2 5,-0.2 0.556 74.8 90.6 -76.2 -13.4 9.6 13.3 49.7 43 40 A E H > S+ 0 0 118 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.870 88.1 45.8 -66.4 -43.4 6.5 13.1 47.6 44 41 A E H > S+ 0 0 78 -3,-0.4 4,-2.0 2,-0.2 -1,-0.3 0.902 116.1 47.2 -55.5 -47.8 6.3 16.7 46.5 45 42 A A H > S+ 0 0 0 -4,-0.4 4,-2.7 1,-0.2 -2,-0.2 0.928 110.4 51.7 -65.4 -43.7 10.0 16.8 45.7 46 43 A E H X S+ 0 0 92 -4,-2.9 4,-2.5 2,-0.2 -1,-0.2 0.883 108.6 52.1 -62.1 -35.3 9.9 13.5 43.8 47 44 A E H X S+ 0 0 91 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.918 108.7 49.6 -69.1 -40.8 7.0 14.9 41.7 48 45 A T H X S+ 0 0 1 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.927 109.7 52.7 -57.3 -47.4 9.0 18.0 40.8 49 46 A V H X S+ 0 0 16 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.946 109.2 48.6 -53.4 -49.1 11.8 15.7 39.9 50 47 A Y H X S+ 0 0 151 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.924 111.8 49.7 -58.0 -43.5 9.5 13.8 37.5 51 48 A E H X S+ 0 0 60 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.925 111.4 47.8 -64.2 -44.0 8.2 17.0 36.0 52 49 A I H <>S+ 0 0 8 -4,-2.8 5,-2.7 1,-0.2 3,-0.3 0.936 113.2 48.4 -60.1 -48.3 11.8 18.4 35.4 53 50 A Q H ><5S+ 0 0 104 -4,-2.7 3,-1.8 -5,-0.2 -2,-0.2 0.893 106.3 56.4 -62.5 -38.4 12.8 15.1 33.8 54 51 A S H 3<5S+ 0 0 73 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.853 106.2 52.4 -62.9 -31.0 9.7 15.0 31.6 55 52 A N T 3<5S- 0 0 138 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.345 129.2 -97.2 -86.7 9.8 10.8 18.4 30.2 56 53 A G T < 5S+ 0 0 70 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.476 83.7 124.3 95.1 4.6 14.3 17.1 29.4 57 54 A G < - 0 0 17 -5,-2.7 2,-0.4 -6,-0.2 -1,-0.3 -0.317 56.1-120.4 -97.9 175.6 16.1 18.3 32.6 58 55 A S E +c 33 0A 69 -26,-0.6 -24,-2.1 -30,-0.2 2,-0.3 -0.972 43.2 135.8-120.7 129.1 18.2 16.7 35.3 59 56 A A E -c 34 0A 3 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.982 23.4-170.1-162.4 162.5 17.4 16.7 39.0 60 57 A F E -c 35 0A 6 -26,-2.1 -24,-3.4 -2,-0.3 2,-0.3 -0.955 22.8-119.3-152.5 163.7 17.2 14.5 42.2 61 58 A S E -c 36 0A 27 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.786 18.7-172.0-112.3 151.5 15.8 15.0 45.7 62 59 A I E -c 37 0A 8 -26,-2.0 -24,-2.0 -2,-0.3 2,-0.4 -0.981 14.4-144.1-141.4 132.4 17.5 14.9 49.1 63 60 A G E +c 38 0A 29 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.768 29.6 150.5-101.7 136.4 15.8 14.9 52.5 64 61 A A - 0 0 9 -26,-2.4 2,-0.8 -2,-0.4 7,-0.1 -0.850 41.1-129.5-161.9 134.3 17.1 16.7 55.6 65 62 A N > - 0 0 93 -2,-0.3 3,-0.8 1,-0.1 6,-0.4 -0.750 19.7-169.2 -87.6 110.4 15.4 18.3 58.6 66 63 A L T 3 + 0 0 14 -2,-0.8 59,-0.1 1,-0.2 -1,-0.1 0.194 63.3 98.1 -89.6 17.9 16.9 21.8 58.9 67 64 A E T 3 S+ 0 0 76 -28,-0.1 2,-0.3 1,-0.0 -1,-0.2 0.601 94.6 31.4 -76.0 -12.0 15.5 22.6 62.3 68 65 A S S X> S- 0 0 50 -3,-0.8 3,-1.0 53,-0.1 4,-0.8 -0.972 85.3-115.2-137.4 160.0 18.9 21.6 63.7 69 66 A L H 3> S+ 0 0 55 -2,-0.3 4,-2.2 1,-0.3 5,-0.1 0.704 111.5 71.4 -66.5 -19.4 22.5 21.7 62.5 70 67 A H H 3> S+ 0 0 132 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.905 95.8 53.8 -61.4 -36.2 22.5 17.9 62.5 71 68 A G H <> S+ 0 0 7 -3,-1.0 4,-2.4 -6,-0.4 -1,-0.2 0.819 104.2 53.2 -62.6 -37.0 20.2 18.2 59.4 72 69 A V H X S+ 0 0 4 -4,-0.8 4,-2.2 2,-0.2 -1,-0.2 0.933 110.0 49.1 -62.4 -46.5 22.8 20.5 57.8 73 70 A E H X S+ 0 0 126 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.933 112.4 47.2 -57.3 -48.5 25.3 17.7 58.4 74 71 A A H X S+ 0 0 46 -4,-2.7 4,-2.3 2,-0.2 5,-0.3 0.889 107.7 57.5 -63.8 -38.1 23.0 15.1 56.9 75 72 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.961 111.1 41.5 -55.3 -52.0 22.3 17.4 53.9 76 73 A Y H X S+ 0 0 4 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.803 110.3 56.0 -71.0 -31.6 25.9 17.5 52.9 77 74 A S H X S+ 0 0 69 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.943 114.2 41.0 -61.4 -48.0 26.6 13.9 53.6 78 75 A S H X S+ 0 0 45 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.889 115.1 51.4 -63.3 -43.6 23.8 12.9 51.2 79 76 A L H X S+ 0 0 1 -4,-2.5 4,-3.1 -5,-0.3 5,-0.3 0.928 108.6 51.3 -66.1 -42.3 24.8 15.6 48.7 80 77 A D H X S+ 0 0 36 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.896 112.5 46.1 -58.4 -46.5 28.4 14.5 48.6 81 78 A N H X S+ 0 0 116 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.939 116.1 44.7 -60.3 -50.1 27.4 10.9 47.9 82 79 A E H X S+ 0 0 66 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.925 116.2 44.9 -61.8 -49.4 24.9 11.9 45.2 83 80 A L H X>S+ 0 0 0 -4,-3.1 4,-2.9 1,-0.2 6,-0.9 0.900 108.8 55.6 -67.8 -41.9 27.2 14.3 43.5 84 81 A Q H X5S+ 0 0 100 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.2 0.925 115.1 39.3 -56.7 -45.7 30.3 12.1 43.6 85 82 A N H <5S+ 0 0 146 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.879 121.8 42.6 -70.3 -39.3 28.4 9.3 41.8 86 83 A R H <5S+ 0 0 119 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.772 135.4 11.0 -77.0 -28.7 26.5 11.6 39.4 87 84 A T H <5S- 0 0 60 -4,-2.9 -3,-0.2 2,-0.3 -2,-0.2 0.440 94.5-112.8-134.3 -8.1 29.3 14.0 38.5 88 85 A G S <> - 0 0 79 -2,-0.2 3,-1.4 52,-0.2 4,-0.6 -0.424 43.3-100.4 -68.0 160.7 3.2 40.4 67.2 107 104 A I G >4 S+ 0 0 125 49,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.901 125.3 54.1 -48.7 -45.7 6.0 41.1 69.7 108 105 A E G 34 S+ 0 0 151 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.694 111.4 46.2 -68.1 -16.3 3.5 40.7 72.6 109 106 A E G <4 S+ 0 0 117 -3,-1.4 2,-0.6 2,-0.1 -1,-0.3 0.436 86.4 110.5 -99.4 -3.0 2.5 37.3 71.3 110 107 A T << - 0 0 36 -3,-1.5 2,-0.1 -4,-0.6 -5,-0.1 -0.658 51.6-160.4 -87.8 116.4 6.0 36.0 70.6 111 108 A T > - 0 0 80 -2,-0.6 4,-2.4 1,-0.1 5,-0.2 -0.445 31.3-109.5 -87.1 166.9 7.1 33.1 73.0 112 109 A E H > S+ 0 0 151 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.945 120.4 49.1 -59.7 -48.6 10.7 32.1 73.6 113 110 A Q H > S+ 0 0 159 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.902 110.6 50.9 -58.2 -42.5 10.2 28.8 71.7 114 111 A F H > S+ 0 0 49 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.935 113.4 44.9 -60.1 -45.2 8.6 30.7 68.7 115 112 A F H X S+ 0 0 80 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.934 113.0 49.1 -66.1 -49.2 11.5 33.1 68.6 116 113 A D H X S+ 0 0 77 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.878 111.2 50.8 -60.4 -40.9 14.2 30.5 68.9 117 114 A R H X S+ 0 0 110 -4,-2.4 4,-2.4 -5,-0.2 5,-0.3 0.920 108.0 51.9 -64.0 -45.0 12.6 28.3 66.2 118 115 A X H X S+ 0 0 2 -4,-2.2 4,-2.6 1,-0.2 5,-0.4 0.927 113.1 45.1 -54.6 -48.3 12.4 31.3 63.8 119 116 A V H X>S+ 0 0 50 -4,-2.3 5,-3.1 1,-0.2 4,-2.2 0.937 112.1 51.8 -61.3 -48.2 16.1 32.0 64.3 120 117 A S H <>S+ 0 0 34 -4,-2.4 5,-1.6 1,-0.2 -2,-0.2 0.893 120.3 32.6 -57.1 -43.4 17.2 28.3 64.0 121 118 A V H <5S+ 0 0 10 -4,-2.4 -1,-0.2 3,-0.2 -2,-0.2 0.882 127.6 34.1 -82.7 -41.7 15.4 27.8 60.7 122 119 A N H <5S+ 0 0 1 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.2 0.710 133.6 12.0 -93.4 -26.8 15.6 31.2 59.0 123 120 A A T X5S+ 0 0 18 -4,-2.2 4,-1.6 -5,-0.4 -3,-0.2 0.690 125.3 46.9-119.5 -48.2 19.1 32.6 60.1 124 121 A K H > S+ 0 0 9 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.888 111.6 54.3 -59.0 -36.0 21.4 29.3 56.0 127 124 A F H X S+ 0 0 100 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.940 113.9 38.4 -61.2 -48.6 24.4 30.5 57.8 128 125 A F H X S+ 0 0 56 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.817 111.3 59.6 -77.9 -26.1 25.8 27.0 58.5 129 126 A I H X S+ 0 0 1 -4,-2.9 4,-1.6 -5,-0.3 -1,-0.2 0.949 110.0 43.3 -61.6 -42.5 24.6 25.8 55.1 130 127 A I H X S+ 0 0 4 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.932 110.5 56.1 -67.7 -47.1 26.9 28.4 53.5 131 128 A Q H < S+ 0 0 90 -4,-2.3 3,-0.4 1,-0.2 4,-0.4 0.918 112.7 40.9 -47.8 -50.5 29.7 27.6 55.9 132 129 A Q H < S+ 0 0 76 -4,-2.6 3,-0.5 1,-0.2 4,-0.3 0.783 111.0 59.5 -73.6 -24.9 29.6 24.0 54.9 133 130 A A H >X S+ 0 0 0 -4,-1.6 4,-2.2 -5,-0.2 3,-2.1 0.803 85.9 77.5 -69.0 -30.0 29.2 25.0 51.2 134 131 A L T 3< S+ 0 0 42 -4,-1.6 -1,-0.2 -3,-0.4 -2,-0.1 0.829 92.3 49.7 -60.5 -33.3 32.4 27.0 51.0 135 132 A S T 34 S+ 0 0 78 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.1 0.660 118.5 41.7 -75.6 -11.8 34.7 23.9 50.7 136 133 A R T <4 S+ 0 0 32 -3,-2.1 -44,-1.9 -4,-0.3 -2,-0.2 0.679 90.0 98.5-108.4 -25.5 32.5 22.6 47.9 137 134 A L E < -d 92 0A 1 -4,-2.2 -44,-0.2 -46,-0.2 3,-0.1 -0.462 68.5-132.9 -67.2 133.2 31.7 25.7 45.9 138 135 A R E > - 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0 0 0 -5,-2.1 2,-0.3 -44,-0.2 -1,-0.3 -0.752 38.8-150.1 -90.1 128.4 6.5 49.1 32.2 441 182 B T E -m 398 0D 0 -44,-1.9 -42,-2.1 -2,-0.4 2,-0.4 -0.721 7.1-162.3 -95.8 153.6 9.4 48.6 34.5 442 183 B V E +m 399 0D 0 -2,-0.3 58,-3.0 -44,-0.2 59,-0.3 -0.968 22.0 154.2-138.7 114.3 11.9 51.4 35.4 443 184 B N E -m 400 0D 0 -44,-2.3 -42,-2.4 -2,-0.4 2,-0.4 -0.903 28.6-137.3-136.7 165.2 15.3 50.6 36.9 444 185 B A E -mn 401 502D 0 57,-2.8 59,-2.8 -2,-0.3 2,-0.5 -0.947 5.3-147.1-127.5 147.4 18.8 52.0 37.1 445 186 B I E -mn 402 503D 0 -44,-2.2 -42,-3.3 -2,-0.4 59,-0.2 -0.959 10.3-159.2-108.5 129.5 22.2 50.5 36.8 446 187 B L E - n 0 504D 10 57,-2.9 59,-2.3 -2,-0.5 -42,-0.2 -0.837 15.2-163.1-110.6 92.3 24.9 52.0 39.0 447 188 B P E - n 0 505D 9 0, 0.0 -42,-2.7 0, 0.0 -41,-0.3 -0.394 7.8-149.1 -74.0 153.7 28.3 51.2 37.5 448 189 B G - 0 0 21 57,-1.2 2,-0.2 1,-0.3 59,-0.1 -0.030 63.5 -32.0 -86.4-151.5 31.5 51.4 39.4 449 190 B F - 0 0 38 19,-0.2 29,-1.7 57,-0.2 2,-0.4 -0.470 68.1-177.1 -65.7 132.4 34.7 52.2 37.5 450 191 B V B -p 478 0F 4 -2,-0.2 2,-0.8 27,-0.2 5,-0.2 -0.998 35.9-107.9-135.8 129.2 34.6 50.8 34.0 451 192 B K S S+ 0 0 105 27,-2.2 29,-0.4 -2,-0.4 2,-0.2 -0.444 72.0 118.6 -62.9 100.3 37.4 51.0 31.4 452 193 B T S > S- 0 0 24 -2,-0.8 3,-0.8 27,-0.1 4,-0.1 -0.870 77.3 -94.9-149.3 180.0 36.0 53.5 28.9 453 194 B D T 3 S+ 0 0 125 -2,-0.2 4,-0.3 1,-0.2 -2,-0.1 0.446 111.1 77.3 -98.3 8.0 37.1 56.9 27.7 454 195 B X T 3 S+ 0 0 110 1,-0.1 -1,-0.2 2,-0.1 4,-0.1 0.752 118.1 21.3 -66.8 -27.4 35.0 58.9 30.1 455 196 B N S <> S+ 0 0 14 -3,-0.8 4,-2.8 -5,-0.2 -2,-0.2 0.190 89.4 112.3-127.3 16.8 37.8 57.9 32.5 456 197 B A H > S+ 0 0 47 1,-0.2 4,-0.5 2,-0.2 -3,-0.1 0.881 89.2 37.3 -55.6 -43.4 40.8 57.0 30.2 457 198 B E H > S+ 0 0 80 -4,-0.3 4,-0.5 2,-0.2 3,-0.3 0.876 115.2 53.5 -80.3 -38.6 42.8 60.0 31.4 458 199 B L H >4 S+ 0 0 62 1,-0.2 3,-0.9 2,-0.2 6,-0.2 0.922 113.0 44.2 -60.4 -45.0 41.7 59.8 35.1 459 200 B L H 3< S+ 0 0 21 -4,-2.8 6,-0.2 1,-0.2 -1,-0.2 0.628 92.6 81.9 -76.7 -13.9 42.7 56.1 35.2 460 201 B S H 3< S+ 0 0 95 -4,-0.5 -1,-0.2 -3,-0.3 -2,-0.2 0.760 74.5 86.0 -62.3 -23.9 46.1 56.8 33.4 461 202 B D S S+ 0 0 98 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.769 98.1 55.0 -58.8 -30.2 48.6 54.7 38.6 463 204 B X H > S+ 0 0 120 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.922 109.5 46.6 -61.2 -49.4 47.4 55.9 42.1 464 205 B X H > S+ 0 0 53 -3,-0.5 4,-2.3 -6,-0.2 -1,-0.2 0.842 111.9 52.0 -63.4 -38.1 43.9 56.4 40.7 465 206 B K H X S+ 0 0 117 -4,-2.1 4,-3.2 -6,-0.2 5,-0.2 0.957 107.2 50.8 -61.6 -53.4 44.0 53.0 39.1 466 207 B Q H X S+ 0 0 117 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.916 113.2 46.2 -53.8 -49.4 45.1 51.2 42.2 467 208 B Y H X S+ 0 0 87 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.929 114.3 48.5 -55.3 -47.4 42.2 52.9 44.1 468 209 B A H < S+ 0 0 3 -4,-2.3 4,-0.3 1,-0.2 -2,-0.2 0.850 116.7 42.7 -64.8 -37.4 39.8 52.1 41.3 469 210 B T H >< S+ 0 0 25 -4,-3.2 3,-1.1 1,-0.1 7,-0.4 0.946 114.1 46.7 -72.7 -50.9 40.9 48.4 41.1 470 211 B T H 3< S+ 0 0 76 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.1 0.631 95.7 71.6 -76.6 -16.9 41.2 47.5 44.8 471 212 B I T 3< S+ 0 0 27 -4,-1.4 39,-2.1 -5,-0.2 40,-0.3 0.735 83.4 87.2 -69.4 -23.7 37.8 49.0 45.9 472 213 B S S X S- 0 0 8 -3,-1.1 3,-1.7 -4,-0.3 37,-0.2 -0.573 83.6-131.0 -73.0 139.1 36.0 46.1 44.1 473 214 B A T 3 S+ 0 0 18 34,-1.7 -290,-0.2 35,-0.5 35,-0.2 0.746 111.9 51.9 -58.0 -22.3 35.5 42.9 46.0 474 215 B F T 3 S- 0 0 35 33,-0.9 -1,-0.3 2,-0.2 3,-0.1 0.404 106.6-127.7 -96.9 1.5 36.9 41.2 42.9 475 216 B N S < S+ 0 0 107 -3,-1.7 2,-0.3 32,-0.2 -5,-0.2 0.832 73.0 96.9 53.4 40.6 40.1 43.3 42.7 476 217 B R S S- 0 0 82 -7,-0.4 -2,-0.2 31,-0.2 -1,-0.2 -0.987 77.3-101.4-144.3 159.6 39.7 44.3 39.1 477 218 B L - 0 0 24 -2,-0.3 -27,-0.2 1,-0.1 2,-0.1 -0.449 45.9-106.6 -67.6 151.2 38.3 47.2 37.0 478 219 B G B -p 450 0F 1 -29,-1.7 -27,-2.2 -2,-0.1 2,-0.3 -0.428 30.3-143.6 -73.4 154.6 34.8 46.7 35.5 479 220 B E >> - 0 0 61 -29,-0.2 3,-1.0 -2,-0.1 4,-0.9 -0.863 25.1-111.6-117.1 155.4 34.4 46.1 31.8 480 221 B V H >> S+ 0 0 25 -29,-0.4 4,-2.4 -2,-0.3 3,-0.6 0.865 117.0 61.2 -54.7 -35.5 31.7 47.3 29.5 481 222 B E H 3> S+ 0 0 101 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.830 95.6 61.3 -61.3 -33.1 30.4 43.7 29.1 482 223 B D H <> S+ 0 0 4 -3,-1.0 4,-1.0 2,-0.2 -241,-0.3 0.878 109.8 40.7 -60.5 -37.6 29.7 43.6 32.9 483 224 B I H < S+ 0 0 17 -4,-0.9 3,-1.1 -3,-0.4 6,-0.5 0.938 112.7 48.3 -65.1 -49.8 18.4 40.9 32.1 490 231 B L H 3< S+ 0 0 2 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.849 111.6 51.7 -62.2 -32.2 16.6 44.2 32.9 491 232 B A H 3< S+ 0 0 5 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.621 100.6 86.1 -73.1 -15.9 15.6 44.5 29.2 492 233 B S S X< S- 0 0 5 -3,-1.1 3,-1.4 -4,-0.5 -231,-0.1 -0.414 88.5-114.8 -92.2 161.9 14.2 41.0 29.2 493 234 B P G > S+ 0 0 52 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.836 109.1 73.8 -61.4 -28.8 10.7 39.5 30.1 494 235 B D G 3 S+ 0 0 26 1,-0.3 3,-0.3 2,-0.1 -261,-0.1 0.665 90.7 57.4 -52.0 -25.9 12.5 37.6 32.9 495 236 B S G X + 0 0 0 -3,-1.4 3,-2.1 -6,-0.5 -1,-0.3 0.173 66.6 121.2 -97.4 19.7 12.8 40.9 34.9 496 237 B R T < S+ 0 0 72 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.711 74.4 49.2 -58.2 -23.6 9.1 41.7 35.0 497 238 B W T 3 S+ 0 0 2 -3,-0.3 -246,-2.1 -271,-0.3 2,-0.6 0.307 93.8 85.1-102.3 6.0 8.8 41.7 38.8 498 239 B V < + 0 0 1 -3,-2.1 2,-0.3 -249,-0.2 -249,-0.1 -0.952 55.0 143.5-109.3 111.7 11.9 44.0 39.3 499 240 B T + 0 0 0 -2,-0.6 -247,-0.2 -251,-0.2 -56,-0.2 -0.990 52.9 24.3-144.7 154.6 11.0 47.7 39.1 500 241 B G S S+ 0 0 5 -58,-3.0 2,-0.3 -2,-0.3 -57,-0.2 0.607 87.0 139.7 74.7 16.2 12.1 50.9 40.8 501 242 B Q - 0 0 34 -59,-0.3 -57,-2.8 -73,-0.1 2,-0.7 -0.646 51.9-146.0-105.7 149.1 15.4 49.4 41.8 502 243 B L E -n 444 0D 73 -2,-0.3 2,-0.6 -59,-0.2 -57,-0.2 -0.939 25.6-160.7-111.6 100.6 19.0 50.8 41.8 503 244 B I E -n 445 0D 12 -59,-2.8 -57,-2.9 -2,-0.7 2,-0.4 -0.791 10.2-137.9 -94.9 117.7 21.1 47.9 40.9 504 245 B D E +n 446 0D 3 -2,-0.6 -261,-0.2 -59,-0.2 3,-0.1 -0.608 24.2 175.1 -74.7 126.8 24.8 48.1 41.8 505 246 B V E +n 447 0D 0 -59,-2.3 -57,-1.2 -2,-0.4 -263,-0.2 -0.586 44.7 111.5-129.4 66.9 27.0 46.8 39.0 506 247 B S S S- 0 0 1 -265,-0.4 -57,-0.2 -59,-0.3 -264,-0.1 0.187 91.3-105.2-120.8 7.0 30.3 47.8 40.6 507 248 B G S S- 0 0 0 -266,-2.2 -34,-1.7 1,-0.2 -33,-0.9 0.943 81.6 -54.4 62.5 44.5 31.8 44.3 41.4 508 249 B G S > S- 0 0 2 -267,-0.5 3,-0.8 -265,-0.3 -35,-0.5 0.918 82.8-174.5 53.1 49.3 31.0 44.9 45.1 509 250 B S T 3 - 0 0 4 1,-0.2 -37,-0.3 -37,-0.2 -1,-0.2 -0.618 65.0 -5.8 -74.9 132.2 32.9 48.2 45.2 510 251 B C T 3 0 0 55 -39,-2.1 -1,-0.2 -2,-0.3 -38,-0.1 0.852 360.0 360.0 54.3 46.5 33.1 49.6 48.8 511 252 B L < 0 0 48 -3,-0.8 -1,-0.1 -40,-0.3 -267,-0.1 -0.302 360.0 360.0 -64.7 360.0 30.8 47.1 50.5