==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER MOLYBDENUM COFACTOR BIOSYNTHESIS 26-FEB-03 1H4D . COMPND 2 MOLECULE: MOLYBDOPTERIN-GUANINE DINUCLEOTIDE BIOSYNTHESIS . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.GUSE,C.E.M.STEVENSON,J.KUPER,G.BUCHANAN,G.SCHWARZ, . 188 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9092.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 8.0 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 . 2 1.1 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 . 14 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 16.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 0 1 0 3 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 PARALLEL BRIDGES PER LADDER . 0 1 0 1 1 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 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 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 4 A M 0 0 160 0, 0.0 2,-0.3 0, 0.0 88,-0.0 0.000 360.0 360.0 360.0 -8.1 7.7 -6.7 52.2 2 5 A T - 0 0 62 1,-0.1 88,-0.3 42,-0.0 3,-0.1 -0.807 360.0-123.6-108.7 167.7 10.2 -3.9 52.6 3 6 A T S S+ 0 0 107 -2,-0.3 88,-0.8 1,-0.2 2,-0.4 0.911 87.5 27.7 -81.5 -45.4 9.1 -0.3 52.7 4 7 A I E -a 91 0A 14 86,-0.1 2,-0.5 85,-0.1 42,-0.4 -0.981 66.1-149.4-121.9 129.7 10.9 1.5 49.9 5 8 A T E -a 92 0A 6 86,-2.8 88,-2.5 -2,-0.4 2,-0.3 -0.846 19.7-137.0 -90.3 127.7 12.1 -0.1 46.6 6 9 A G E -ab 93 47A 0 40,-2.8 42,-2.5 -2,-0.5 2,-0.4 -0.604 20.8-166.0 -81.2 147.0 15.2 1.5 45.2 7 10 A V E -ab 94 48A 0 86,-3.0 88,-2.0 -2,-0.3 2,-0.5 -0.958 15.1-153.2-140.1 122.6 15.3 2.1 41.5 8 11 A V E -ab 95 49A 0 40,-2.5 42,-3.2 -2,-0.4 2,-0.9 -0.771 15.7-149.3 -92.3 122.8 18.2 2.9 39.2 9 12 A L E +ab 96 50A 15 86,-2.7 88,-2.1 -2,-0.5 89,-0.2 -0.843 20.3 175.3 -94.2 102.1 16.9 4.8 36.2 10 13 A A - 0 0 18 40,-2.6 13,-0.4 -2,-0.9 42,-0.2 0.309 49.8 -95.8 -95.0 11.3 19.3 3.9 33.3 11 14 A G - 0 0 37 39,-0.2 41,-0.4 40,-0.1 -1,-0.3 -0.009 35.6-100.3 103.7 160.3 17.3 5.8 30.7 12 15 A G + 0 0 41 39,-0.1 40,-0.2 -3,-0.1 4,-0.1 -0.216 61.5 15.9 -96.8-172.1 14.8 5.2 28.1 13 16 A K - 0 0 50 60,-0.2 39,-0.1 1,-0.1 55,-0.1 0.223 51.3-129.0 63.6-149.5 14.3 4.7 24.5 14 17 A A > + 0 0 31 3,-0.1 3,-1.6 39,-0.0 -1,-0.1 0.165 69.6 121.1 140.0 19.4 16.7 3.8 21.9 15 18 A R T 3 S+ 0 0 239 1,-0.2 -2,-0.1 3,-0.0 -3,-0.0 0.477 90.3 69.7 -59.9 -3.7 16.1 6.4 19.3 16 19 A R T > + 0 0 25 -4,-0.1 3,-2.6 2,-0.1 -1,-0.2 0.272 66.8 135.1 -96.9 5.5 19.5 5.8 21.0 17 20 A M T < S+ 0 0 141 -3,-1.6 3,-0.1 1,-0.3 -3,-0.1 -0.399 80.1 20.2 -52.3 131.1 20.3 2.3 19.5 18 21 A G T 3 S+ 0 0 76 1,-0.3 -1,-0.3 -2,-0.0 2,-0.2 0.430 105.1 106.3 83.0 1.8 23.9 2.6 18.5 19 22 A L S < S- 0 0 109 -3,-2.6 -1,-0.3 1,-0.2 -3,-0.1 -0.528 84.5 -66.7-100.6 172.8 24.7 5.6 20.8 20 23 A V - 0 0 90 -2,-0.2 2,-0.8 -3,-0.1 -1,-0.2 -0.311 40.2-138.5 -54.8 142.2 26.8 5.6 24.1 21 24 A D >> - 0 0 22 1,-0.2 3,-1.1 -3,-0.1 4,-0.5 -0.876 19.0-167.0-104.1 101.8 25.1 3.7 26.9 22 25 A K G >4 S+ 0 0 67 -2,-0.8 3,-1.4 1,-0.3 10,-0.3 0.875 80.1 58.5 -66.2 -37.0 25.8 6.1 29.8 23 26 A G G 34 S+ 0 0 1 -13,-0.4 10,-2.6 1,-0.3 11,-0.4 0.776 105.7 52.1 -63.6 -24.3 24.9 3.7 32.6 24 27 A L G <4 S+ 0 0 35 -3,-1.1 -1,-0.3 7,-0.2 -2,-0.2 0.499 79.2 115.0 -93.4 -3.4 27.5 1.2 31.4 25 28 A L << - 0 0 34 -3,-1.4 7,-2.8 -4,-0.5 2,-0.4 -0.421 69.5-121.3 -60.4 139.5 30.4 3.7 31.3 26 29 A E E -G 31 0B 108 5,-0.2 2,-0.5 6,-0.1 -1,-0.1 -0.745 24.8-169.5-101.0 133.7 32.9 2.6 33.9 27 30 A L E > S-G 30 0B 2 3,-2.9 3,-1.9 -2,-0.4 158,-0.0 -0.982 85.1 -16.9-117.9 119.0 34.2 4.7 36.8 28 31 A N T 3 S- 0 0 105 -2,-0.5 -1,-0.2 1,-0.3 160,-0.0 0.884 132.0 -50.1 45.4 47.2 37.1 3.0 38.4 29 32 A G T 3 S+ 0 0 60 1,-0.1 -1,-0.3 -3,-0.1 -3,-0.1 0.318 121.7 99.3 84.3 -6.8 36.3 -0.2 36.7 30 33 A K E < S-G 27 0B 75 -3,-1.9 -3,-2.9 -5,-0.0 -1,-0.1 -0.954 79.6-108.1-120.8 130.1 32.6 -0.3 37.7 31 34 A P E >> -G 26 0B 31 0, 0.0 4,-1.6 0, 0.0 3,-0.6 -0.179 27.9-123.9 -53.6 137.9 29.7 0.8 35.6 32 35 A L H 3> S+ 0 0 0 -7,-2.8 4,-1.9 -10,-0.3 3,-0.2 0.884 111.6 57.5 -47.5 -46.2 28.1 4.1 36.7 33 36 A W H 3> S+ 0 0 4 -10,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.884 105.3 51.5 -63.3 -29.6 24.7 2.4 37.1 34 37 A Q H <> S+ 0 0 25 -3,-0.6 4,-2.9 -11,-0.4 -1,-0.2 0.813 102.8 57.3 -75.2 -29.2 26.3 -0.1 39.5 35 38 A H H X S+ 0 0 31 -4,-1.6 4,-1.9 -3,-0.2 -1,-0.2 0.928 112.1 43.7 -61.7 -42.0 27.8 2.6 41.6 36 39 A V H X S+ 0 0 0 -4,-1.9 4,-2.4 61,-0.3 -2,-0.2 0.935 114.2 49.0 -67.7 -46.6 24.2 4.0 42.0 37 40 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.905 111.1 50.3 -60.1 -40.9 22.8 0.5 42.6 38 41 A D H X S+ 0 0 47 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.904 110.3 50.0 -66.9 -37.2 25.5 -0.3 45.2 39 42 A A H X S+ 0 0 16 -4,-1.9 4,-0.7 -5,-0.2 -1,-0.2 0.873 111.8 48.1 -68.9 -33.9 24.8 3.0 47.1 40 43 A L H >X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 3,-0.9 0.899 107.4 55.6 -71.7 -38.2 21.1 2.3 47.1 41 44 A M H 3< S+ 0 0 72 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.778 97.0 65.0 -67.3 -27.5 21.7 -1.3 48.4 42 45 A T H 3< S+ 0 0 107 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.879 118.7 25.1 -52.5 -36.3 23.6 0.2 51.3 43 46 A Q H << S+ 0 0 40 -3,-0.9 2,-0.3 -4,-0.7 -2,-0.2 0.562 125.2 42.7-109.4 -12.6 20.3 1.7 52.4 44 47 A L < - 0 0 18 -4,-1.7 -1,-0.2 1,-0.1 3,-0.1 -0.998 59.5-146.6-140.3 142.2 17.6 -0.5 51.0 45 48 A S S S+ 0 0 111 -2,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.831 87.7 51.2 -76.1 -30.9 17.2 -4.3 50.7 46 49 A H + 0 0 66 -42,-0.4 -40,-2.8 -6,-0.1 2,-0.4 -0.934 64.9 163.8-121.0 115.2 15.4 -4.4 47.3 47 50 A V E +b 6 0A 7 -2,-0.6 17,-0.5 -42,-0.2 2,-0.3 -0.990 7.7 178.9-134.6 137.6 16.8 -2.5 44.4 48 51 A V E -b 7 0A 0 -42,-2.5 -40,-2.5 -2,-0.4 2,-0.4 -0.798 19.2-131.0-131.4 170.1 16.0 -2.8 40.7 49 52 A V E -bc 8 65A 0 15,-2.5 17,-3.3 -2,-0.3 2,-0.7 -0.990 3.9-146.5-131.2 135.1 17.1 -1.1 37.5 50 53 A N E +bc 9 66A 3 -42,-3.2 -40,-2.6 -2,-0.4 2,-0.3 -0.891 36.4 158.1 -95.3 113.3 15.0 0.3 34.7 51 54 A A - 0 0 1 15,-1.4 -39,-0.1 -2,-0.7 -40,-0.1 -0.996 27.8-177.4-141.1 143.8 17.0 -0.2 31.5 52 55 A N S S+ 0 0 28 -41,-0.4 2,-0.3 -2,-0.3 -40,-0.1 0.268 71.1 47.9-126.3 2.8 15.9 -0.4 27.9 53 56 A R S S+ 0 0 26 -42,-0.1 5,-0.2 1,-0.1 -1,-0.1 -0.973 111.7 13.4-138.6 153.9 19.1 -1.2 26.0 54 57 A H S >> S+ 0 0 84 -2,-0.3 4,-2.1 1,-0.1 3,-1.2 0.847 70.4 168.4 51.8 37.4 21.8 -3.9 26.7 55 58 A Q H 3> + 0 0 47 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.860 69.5 56.9 -52.4 -45.0 19.4 -5.6 29.1 56 59 A E H 3> S+ 0 0 71 2,-0.2 4,-0.6 1,-0.2 -1,-0.3 0.833 107.1 49.0 -53.5 -38.5 21.7 -8.7 29.2 57 60 A I H X4 S+ 0 0 101 -3,-1.2 3,-1.3 2,-0.2 4,-0.4 0.961 112.4 47.1 -69.3 -49.2 24.6 -6.6 30.4 58 61 A Y H >< S+ 0 0 2 -4,-2.1 3,-0.9 1,-0.2 5,-0.4 0.861 109.1 56.4 -56.1 -37.8 22.4 -4.9 33.0 59 62 A Q H >< S+ 0 0 101 -4,-2.8 3,-2.0 -5,-0.2 -1,-0.2 0.680 85.3 84.0 -67.8 -17.3 21.1 -8.4 34.1 60 63 A A T << S+ 0 0 86 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.767 82.5 58.4 -67.0 -20.3 24.7 -9.7 34.8 61 64 A S T < S- 0 0 56 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.1 0.472 114.8-113.5 -88.9 5.6 24.8 -8.3 38.3 62 65 A G S < S+ 0 0 66 -3,-2.0 2,-0.2 1,-0.3 -2,-0.1 0.532 72.4 128.5 85.2 4.5 21.8 -10.2 39.3 63 66 A L - 0 0 32 -5,-0.4 -1,-0.3 1,-0.1 2,-0.2 -0.663 69.8 -94.1 -87.9 153.0 19.3 -7.4 39.9 64 67 A K - 0 0 101 -17,-0.5 -15,-2.5 -2,-0.2 2,-0.5 -0.499 37.3-148.2 -62.7 129.9 15.8 -7.3 38.3 65 68 A V E -c 49 0A 20 -2,-0.2 2,-0.5 -17,-0.2 -15,-0.2 -0.912 10.6-161.4-103.4 125.4 15.9 -5.4 35.0 66 69 A I E -c 50 0A 0 -17,-3.3 -15,-1.4 -2,-0.5 2,-0.3 -0.921 3.1-155.8-113.7 124.6 12.7 -3.6 34.2 67 70 A E - 0 0 88 -2,-0.5 -15,-0.1 -17,-0.2 -55,-0.1 -0.727 25.9 -99.7-100.6 148.8 11.9 -2.4 30.6 68 71 A D - 0 0 31 -2,-0.3 11,-0.1 1,-0.1 -1,-0.1 -0.278 43.6 -98.8 -63.7 149.7 9.5 0.4 29.6 69 72 A S > - 0 0 37 9,-0.3 3,-2.0 1,-0.1 4,-0.2 -0.244 33.5-106.7 -63.3 157.1 6.1 -0.3 28.4 70 73 A L T 3 S+ 0 0 180 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.610 108.4 87.5 -62.0 -15.7 5.3 -0.4 24.7 71 74 A A T 3 S- 0 0 45 1,-0.1 -1,-0.3 7,-0.1 -2,-0.0 0.781 85.0-150.3 -51.4 -30.3 3.5 3.0 25.2 72 75 A D < - 0 0 119 -3,-2.0 -2,-0.1 1,-0.1 -1,-0.1 0.904 20.8-173.6 57.3 47.8 7.0 4.5 24.6 73 76 A Y - 0 0 57 -4,-0.2 2,-0.2 1,-0.1 -60,-0.2 -0.380 23.5-103.3 -72.0 153.6 6.3 7.5 26.8 74 77 A P - 0 0 58 0, 0.0 4,-0.4 0, 0.0 3,-0.3 -0.531 66.0 -7.2 -82.7 142.6 9.0 10.3 26.9 75 78 A G S >> S- 0 0 45 -2,-0.2 3,-1.2 1,-0.2 4,-0.7 -0.008 100.8 -41.5 81.1-177.9 11.5 11.1 29.5 76 79 A P H 3> S+ 0 0 58 0, 0.0 4,-1.8 0, 0.0 3,-0.5 0.771 125.4 66.0 -60.6 -31.6 12.3 10.0 33.0 77 80 A L H 3> S+ 0 0 0 75,-0.4 4,-2.5 -3,-0.3 5,-0.2 0.819 93.9 60.9 -60.5 -32.4 8.7 9.8 34.1 78 81 A A H <> S+ 0 0 2 -3,-1.2 4,-2.3 -4,-0.4 -9,-0.3 0.891 105.9 46.8 -63.3 -39.1 8.1 7.0 31.6 79 82 A G H X S+ 0 0 3 -4,-0.7 4,-2.4 -3,-0.5 -1,-0.2 0.901 110.6 52.0 -67.7 -40.5 10.6 4.8 33.5 80 83 A M H X S+ 0 0 3 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.930 111.9 46.0 -61.7 -47.0 9.2 5.7 36.8 81 84 A L H X S+ 0 0 2 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.917 110.2 53.0 -64.6 -42.6 5.7 4.6 35.7 82 85 A S H X S+ 0 0 2 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.916 110.7 48.4 -60.6 -40.0 7.0 1.4 34.1 83 86 A V H >X S+ 0 0 0 -4,-2.4 3,-1.0 1,-0.2 4,-0.9 0.949 110.1 50.2 -63.4 -46.4 8.6 0.4 37.3 84 87 A M H 3< S+ 0 0 1 -4,-2.4 3,-0.3 1,-0.3 -2,-0.2 0.849 110.1 51.8 -61.2 -30.1 5.5 1.2 39.4 85 88 A Q H 3< S+ 0 0 82 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.724 117.2 38.9 -75.6 -17.5 3.4 -0.9 37.0 86 89 A Q H << S+ 0 0 82 -3,-1.0 2,-0.4 -4,-0.9 -2,-0.2 0.324 111.3 59.8-116.9 2.4 5.9 -3.9 37.3 87 90 A E < - 0 0 21 -4,-0.9 -1,-0.1 -3,-0.3 2,-0.1 -1.000 67.4-145.5-135.5 140.1 6.7 -3.7 41.1 88 91 A A + 0 0 81 -2,-0.4 3,-0.1 -3,-0.1 -83,-0.1 -0.249 51.4 85.7 -88.1 177.0 4.5 -4.0 44.1 89 92 A G S S- 0 0 31 1,-0.1 -86,-0.1 -2,-0.1 -2,-0.1 -0.018 75.4-100.0 102.4 144.2 5.0 -2.1 47.2 90 93 A E S S+ 0 0 133 -88,-0.3 47,-3.2 -87,-0.1 2,-0.3 0.656 91.8 40.2 -88.2 -23.7 4.1 1.3 48.5 91 94 A W E -aD 4 136A 34 -88,-0.8 -86,-2.8 45,-0.2 2,-0.4 -0.974 53.6-169.2-132.1 146.6 7.3 3.5 48.0 92 95 A F E -aD 5 135A 0 43,-2.1 43,-2.9 -2,-0.3 2,-0.6 -0.991 10.7-157.4-130.5 141.3 10.0 3.9 45.5 93 96 A L E -aD 6 134A 0 -88,-2.5 -86,-3.0 -2,-0.4 2,-0.3 -0.961 22.0-164.9-117.0 104.7 13.3 5.8 45.7 94 97 A F E +aD 7 133A 0 39,-2.9 39,-1.1 -2,-0.6 -86,-0.2 -0.677 13.1 172.0 -85.4 149.8 14.4 6.6 42.1 95 98 A C E -a 8 0A 0 -88,-2.0 -86,-2.7 -2,-0.3 37,-0.2 -0.956 31.9-116.2-153.8 134.3 17.9 7.8 41.2 96 99 A P E > -a 9 0A 18 0, 0.0 3,-1.0 0, 0.0 -86,-0.2 -0.328 27.7-115.3 -68.4 161.9 19.4 8.2 37.7 97 100 A C T 3 S+ 0 0 9 -88,-2.1 -61,-0.3 1,-0.2 -62,-0.2 0.470 105.5 65.2 -78.5 -0.8 22.3 6.0 36.7 98 101 A D T 3 S+ 0 0 18 -89,-0.2 80,-2.3 1,-0.1 -1,-0.2 0.150 78.2 79.5-109.5 15.3 24.8 9.0 36.4 99 102 A T X + 0 0 2 -3,-1.0 3,-1.1 78,-0.2 78,-0.2 -0.729 51.3 167.6-124.9 78.0 25.0 10.2 40.1 100 103 A P T 3 + 0 0 9 0, 0.0 -1,-0.1 0, 0.0 -61,-0.1 0.564 65.5 61.1 -76.3 -10.3 27.5 7.7 41.6 101 104 A Y T 3 + 0 0 98 75,-0.4 75,-0.1 73,-0.3 74,-0.1 0.170 66.3 147.7-103.8 18.3 28.2 9.5 44.8 102 105 A I < - 0 0 8 -3,-1.1 73,-0.1 1,-0.1 -7,-0.0 -0.198 49.4-111.4 -56.8 144.7 24.6 9.5 46.3 103 106 A P > - 0 0 10 0, 0.0 3,-1.7 0, 0.0 4,-0.2 -0.392 9.7-117.8 -85.2 159.9 24.8 9.3 50.1 104 107 A P T 3 S+ 0 0 95 0, 0.0 4,-0.2 0, 0.0 3,-0.1 0.520 112.9 56.0 -73.4 -3.1 23.8 6.6 52.5 105 108 A D T 3> S+ 0 0 57 1,-0.1 4,-3.0 2,-0.1 5,-0.4 0.149 74.1 106.8-107.2 19.4 21.2 8.8 54.2 106 109 A L H <> S+ 0 0 0 -3,-1.7 4,-2.1 2,-0.2 5,-0.2 0.940 86.0 36.9 -56.7 -56.5 19.4 9.6 50.9 107 110 A A H > S+ 0 0 7 -4,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.924 118.3 51.6 -64.9 -43.8 16.3 7.4 51.8 108 111 A A H > S+ 0 0 63 -4,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.908 113.2 42.4 -63.9 -42.6 16.4 8.3 55.5 109 112 A R H X S+ 0 0 71 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.910 113.8 51.2 -72.7 -39.9 16.5 12.1 55.0 110 113 A L H < S+ 0 0 0 -4,-2.1 4,-0.5 -5,-0.4 -2,-0.2 0.943 114.0 45.7 -61.4 -42.8 13.9 12.1 52.2 111 114 A N H >< S+ 0 0 80 -4,-2.5 3,-1.1 -5,-0.2 4,-0.4 0.930 111.6 50.9 -64.2 -40.9 11.6 10.0 54.4 112 115 A H H 3< S+ 0 0 142 -4,-2.5 3,-0.4 1,-0.2 -1,-0.2 0.870 116.5 42.4 -65.6 -32.7 12.3 12.3 57.5 113 116 A Q T 3< S+ 0 0 37 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.379 83.5 97.0 -94.3 3.6 11.5 15.3 55.4 114 117 A R X - 0 0 58 -3,-1.1 3,-2.2 -4,-0.5 -1,-0.2 0.872 59.0-170.7 -68.0 -33.4 8.4 14.0 53.5 115 118 A K T 3 S- 0 0 135 -4,-0.4 -3,-0.1 -3,-0.4 -2,-0.1 0.892 72.5 -47.2 44.8 54.2 6.0 15.7 56.1 116 119 A D T 3 S+ 0 0 152 1,-0.2 -1,-0.3 2,-0.0 -2,-0.1 0.311 103.3 133.0 76.3 -7.8 2.9 13.9 54.6 117 120 A A < - 0 0 11 -3,-2.2 -1,-0.2 1,-0.1 46,-0.1 -0.410 58.1-135.3 -73.6 149.5 3.6 14.7 50.9 118 121 A P S S+ 0 0 42 0, 0.0 18,-2.8 0, 0.0 2,-0.3 0.621 88.4 27.0 -80.6 -12.1 3.3 11.8 48.4 119 122 A V E +E 135 0A 0 43,-0.2 45,-1.1 16,-0.2 2,-0.3 -0.992 60.5 173.8-148.7 141.7 6.6 12.8 46.6 120 123 A V E -Ef 134 164A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.3 -0.976 9.7-170.4-140.0 155.6 9.8 14.5 47.6 121 124 A W E -Ef 133 165A 11 43,-1.4 45,-3.0 -2,-0.3 2,-0.3 -0.882 29.1 -86.7-141.6 168.4 13.0 15.0 45.7 122 125 A V E -Ef 129 166A 0 10,-1.7 7,-3.4 7,-0.9 2,-0.4 -0.628 27.2-171.4 -80.8 132.1 16.5 16.2 46.3 123 126 A H E -Ef 128 167A 49 43,-2.6 45,-3.4 -2,-0.3 5,-0.2 -0.987 7.5-162.5-114.3 133.4 17.7 19.9 46.1 124 127 A D - 0 0 44 3,-2.5 49,-0.2 -2,-0.4 4,-0.1 0.376 51.4 -95.6-101.8 8.1 21.5 20.2 46.3 125 128 A G S S+ 0 0 51 2,-0.2 3,-0.1 45,-0.1 44,-0.1 -0.127 122.9 48.1 105.4 -28.9 21.6 24.0 47.2 126 129 A E S S+ 0 0 109 1,-0.3 2,-0.3 43,-0.0 -3,-0.0 0.787 120.1 0.1-106.2 -41.2 22.1 25.0 43.5 127 130 A R - 0 0 108 2,-0.0 -3,-2.5 0, 0.0 -1,-0.3 -0.971 68.7-100.9-150.2 159.3 19.4 23.0 41.7 128 131 A D E - E 0 123A 55 -2,-0.3 -5,-0.3 -5,-0.2 3,-0.1 -0.569 18.4-160.0 -74.2 147.2 16.5 20.5 42.0 129 132 A H E > + E 0 122A 8 -7,-3.4 3,-2.1 -2,-0.2 -7,-0.9 -0.747 17.0 174.3-121.9 76.4 17.2 16.9 41.1 130 133 A P E 3 S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 -7,-0.1 0.596 73.4 60.9 -70.8 -9.1 13.5 15.8 40.5 131 134 A T E 3 S+ 0 0 31 1,-0.1 2,-0.8 -9,-0.1 -122,-0.1 0.404 88.0 74.3 -90.0 -2.6 14.6 12.3 39.3 132 135 A I E < S+ 0 0 0 -3,-2.1 -10,-1.7 -10,-0.2 2,-0.4 -0.887 82.0 145.3-101.5 92.3 16.2 11.6 42.7 133 136 A A E -DE 94 121A 0 -39,-1.1 -39,-2.9 -2,-0.8 2,-0.6 -0.983 55.4-141.5-145.9 137.9 12.8 11.2 44.3 134 137 A L E -DE 93 120A 0 -14,-2.5 -14,-1.7 -2,-0.4 2,-0.4 -0.931 35.6-175.0-101.2 121.3 10.9 9.2 46.9 135 138 A V E -DE 92 119A 2 -43,-2.9 -43,-2.1 -2,-0.6 2,-0.3 -0.955 19.6-135.8-129.9 129.8 7.4 8.5 45.5 136 139 A N E > -D 91 0A 35 -18,-2.8 3,-2.5 -2,-0.4 -45,-0.2 -0.630 29.2-113.0 -81.2 146.9 4.3 6.9 47.0 137 140 A R G > S+ 0 0 59 -47,-3.2 3,-2.0 1,-0.3 -46,-0.1 0.687 110.3 74.3 -38.1 -37.3 2.3 4.3 45.1 138 141 A A G 3 S+ 0 0 64 1,-0.3 4,-0.5 -48,-0.2 -1,-0.3 0.644 83.5 68.4 -62.9 -17.6 -0.6 6.7 44.9 139 142 A I G <> S+ 0 0 9 -3,-2.5 4,-2.7 -21,-0.2 3,-0.4 0.738 78.0 84.8 -69.5 -25.2 1.3 8.7 42.3 140 143 A E H <> S+ 0 0 50 -3,-2.0 4,-2.7 1,-0.2 5,-0.2 0.888 90.6 43.0 -52.4 -53.8 0.9 5.8 39.7 141 144 A P H > S+ 0 0 84 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.849 115.0 50.8 -61.8 -34.1 -2.6 6.8 38.4 142 145 A L H > S+ 0 0 53 -4,-0.5 4,-2.6 -3,-0.4 -2,-0.2 0.914 112.1 47.4 -66.6 -43.9 -1.6 10.5 38.3 143 146 A L H X S+ 0 0 2 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.900 111.6 50.5 -61.4 -41.8 1.6 9.7 36.3 144 147 A L H X S+ 0 0 51 -4,-2.7 4,-2.8 -5,-0.3 -1,-0.2 0.943 112.4 47.1 -65.3 -43.8 -0.3 7.4 33.9 145 148 A E H X S+ 0 0 129 -4,-2.1 4,-1.5 -5,-0.2 -2,-0.2 0.913 112.6 49.7 -64.7 -42.4 -2.9 10.2 33.3 146 149 A Y H <>S+ 0 0 16 -4,-2.6 5,-1.9 2,-0.2 -2,-0.2 0.935 114.5 42.7 -62.7 -48.0 -0.2 12.8 32.8 147 150 A L H ><5S+ 0 0 2 -4,-2.8 3,-2.1 1,-0.2 -2,-0.2 0.917 110.9 55.1 -68.6 -38.0 1.8 10.7 30.3 148 151 A Q H 3<5S+ 0 0 115 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.807 100.9 61.1 -62.3 -26.4 -1.4 9.5 28.5 149 152 A A T 3<5S- 0 0 71 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.483 123.4-108.8 -74.5 -6.2 -2.2 13.3 28.0 150 153 A G T < 5S+ 0 0 63 -3,-2.1 -3,-0.2 1,-0.3 -2,-0.1 0.545 73.0 140.9 90.7 9.6 1.1 13.5 26.1 151 154 A E < + 0 0 74 -5,-1.9 -1,-0.3 1,-0.1 -2,-0.0 -0.389 23.5 169.8 -80.2 160.0 3.0 15.5 28.8 152 155 A R + 0 0 148 -2,-0.1 -75,-0.4 -79,-0.1 2,-0.2 0.444 30.9 124.8-139.3 -18.2 6.7 14.8 29.7 153 156 A R > - 0 0 115 1,-0.1 4,-1.5 -78,-0.1 5,-0.1 -0.390 40.2-162.9 -71.0 123.0 7.9 17.6 32.0 154 157 A V H > S+ 0 0 22 2,-0.2 4,-2.7 -2,-0.2 5,-0.2 0.951 85.2 43.3 -71.6 -57.1 9.3 16.2 35.2 155 158 A M H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.908 113.2 54.3 -55.5 -43.0 9.3 19.2 37.6 156 159 A V H > S+ 0 0 29 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.929 110.7 46.6 -56.4 -42.9 5.8 20.2 36.4 157 160 A F H X S+ 0 0 2 -4,-1.5 4,-2.6 1,-0.2 -2,-0.2 0.936 110.0 51.7 -67.3 -47.2 4.6 16.7 37.3 158 161 A M H <>S+ 0 0 2 -4,-2.7 5,-2.4 1,-0.2 -1,-0.2 0.883 113.1 46.3 -58.4 -38.9 6.3 16.7 40.7 159 162 A R H ><5S+ 0 0 154 -4,-2.3 3,-1.8 3,-0.2 -2,-0.2 0.934 111.2 50.4 -65.5 -50.5 4.6 20.0 41.5 160 163 A L H 3<5S+ 0 0 116 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.835 106.5 58.3 -53.7 -35.4 1.1 18.9 40.2 161 164 A A T 3<5S- 0 0 12 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.539 120.5-108.8 -78.0 -5.1 1.5 15.8 42.4 162 165 A G T < 5 + 0 0 46 -3,-1.8 -43,-0.2 1,-0.2 -3,-0.2 0.706 67.7 148.9 87.3 24.2 1.9 17.9 45.5 163 166 A G < - 0 0 17 -5,-2.4 2,-0.3 -6,-0.2 -43,-0.2 -0.249 29.0-156.5 -86.1 171.3 5.6 17.2 46.1 164 167 A H E -f 120 0A 61 -45,-1.1 -43,-1.4 -2,-0.0 2,-0.2 -0.992 21.7-103.7-144.8 157.6 8.4 19.3 47.6 165 168 A A E -f 121 0A 40 -2,-0.3 2,-0.5 -45,-0.2 -43,-0.2 -0.463 26.0-146.5 -72.3 143.6 12.1 19.7 47.5 166 169 A V E -f 122 0A 3 -45,-3.0 -43,-2.6 -2,-0.2 2,-0.6 -0.958 23.0-119.7-112.3 127.7 14.2 18.4 50.4 167 170 A D E +f 123 0A 87 -2,-0.5 -43,-0.2 -45,-0.2 3,-0.2 -0.522 43.1 158.0 -79.1 112.1 17.4 20.4 51.1 168 171 A F > + 0 0 0 -45,-3.4 3,-2.3 -2,-0.6 6,-0.2 -0.039 32.2 126.2-113.4 25.4 20.6 18.3 50.8 169 172 A S T 3 + 0 0 62 1,-0.3 4,-0.1 -46,-0.2 -1,-0.1 0.782 66.5 62.6 -58.5 -25.0 22.8 21.4 50.3 170 173 A D T 3 S+ 0 0 122 -3,-0.2 2,-1.2 1,-0.1 -1,-0.3 0.448 80.6 87.2 -79.9 3.4 25.1 20.2 53.2 171 174 A H S X S- 0 0 34 -3,-2.3 3,-1.3 -47,-0.1 4,-0.4 -0.767 83.1-140.5-105.1 87.9 26.1 17.1 51.4 172 175 A K T 3 - 0 0 103 -2,-1.2 -2,-0.1 1,-0.3 -3,-0.1 -0.250 69.7 -24.7 -56.0 110.5 29.0 18.5 49.4 173 176 A D T > S+ 0 0 115 -2,-0.2 3,-1.1 -49,-0.2 -1,-0.3 0.572 92.2 127.4 71.2 8.9 29.1 17.0 45.9 174 177 A A T < S+ 0 0 12 -3,-1.3 -73,-0.3 1,-0.2 -1,-0.1 0.721 77.7 47.8 -66.9 -18.0 27.1 13.9 46.7 175 178 A F T 3 S+ 0 0 4 -4,-0.4 -1,-0.2 -7,-0.1 -73,-0.1 0.293 75.7 132.1-112.7 12.5 24.8 14.7 43.8 176 179 A V < - 0 0 59 -3,-1.1 -75,-0.4 -75,-0.1 2,-0.3 -0.317 44.5-148.7 -58.9 142.2 27.3 15.6 41.0 177 180 A N - 0 0 27 -78,-0.2 2,-0.8 -77,-0.1 -78,-0.2 -0.881 14.3-126.7-116.3 153.2 26.3 13.9 37.8 178 181 A V + 0 0 4 -80,-2.3 4,-0.0 -2,-0.3 -146,-0.0 -0.863 29.1 175.4 -90.6 106.8 28.3 12.6 34.9 179 182 A N + 0 0 85 -2,-0.8 -1,-0.2 1,-0.1 -157,-0.1 0.855 63.0 6.0 -79.8 -36.6 26.8 14.2 31.8 180 183 A T S > S- 0 0 61 1,-0.1 4,-2.3 -158,-0.0 3,-0.2 -0.905 75.4-103.4-141.6 164.2 29.2 12.8 29.2 181 184 A P H > S+ 0 0 66 0, 0.0 4,-2.5 0, 0.0 -1,-0.1 0.888 121.3 61.7 -56.0 -38.7 32.2 10.5 28.8 182 185 A E H > S+ 0 0 165 1,-0.2 4,-0.7 2,-0.2 -4,-0.0 0.902 107.2 42.6 -51.7 -46.7 34.3 13.8 28.7 183 186 A E H >> S+ 0 0 77 -3,-0.2 3,-0.9 1,-0.2 4,-0.8 0.890 109.4 57.1 -68.8 -41.9 33.1 14.6 32.3 184 187 A L H >X S+ 0 0 9 -4,-2.3 3,-1.8 1,-0.2 4,-0.6 0.934 97.2 63.1 -54.0 -49.5 33.6 11.0 33.5 185 188 A A H >< S+ 0 0 69 -4,-2.5 3,-0.7 1,-0.3 -1,-0.2 0.808 100.6 54.6 -42.6 -39.0 37.3 11.1 32.4 186 189 A R H << S+ 0 0 135 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.756 102.3 55.1 -67.8 -29.4 37.7 13.9 35.0 187 190 A W H << 0 0 51 -3,-1.8 -1,-0.2 -4,-0.8 -2,-0.2 0.506 360.0 360.0 -85.1 -2.0 36.4 11.9 38.0 188 191 A Q << 0 0 118 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.1 0.903 360.0 360.0 -75.6 360.0 38.8 8.9 37.5