==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 23-DEC-10 3Q4G . COMPND 2 MOLECULE: NH(3)-DEPENDENT NAD(+) SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR S.M.ANDERSON,Z.WAWRZAK,O.ONOPRIYENKO,S.N.PETERSON,W.F.ANDERS . 523 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23095.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 370 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 6.5 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 . 20 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 247 47.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 3.4 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 2 0 0 2 3 3 0 2 0 0 1 0 1 2 2 0 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 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 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 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 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 S 0 0 109 0, 0.0 4,-0.3 0, 0.0 248,-0.1 0.000 360.0 360.0 360.0-168.9 23.0 19.6 68.0 2 -1 A N > + 0 0 127 2,-0.1 4,-0.9 3,-0.1 5,-0.0 0.663 360.0 45.2-108.1 -31.8 24.5 21.2 71.1 3 0 A A H > S+ 0 0 67 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.717 110.0 58.9 -78.5 -24.2 28.1 20.4 70.4 4 1 A X H > S+ 0 0 61 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.911 103.3 49.9 -68.1 -44.7 27.4 21.6 66.9 5 2 A E H > S+ 0 0 36 -4,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.852 110.6 51.8 -59.0 -36.2 26.4 25.0 68.2 6 3 A H H X S+ 0 0 97 -4,-0.9 4,-2.2 2,-0.2 -2,-0.2 0.895 107.7 50.6 -69.4 -41.6 29.7 24.9 70.2 7 4 A K H X S+ 0 0 114 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.944 113.7 45.6 -58.7 -49.5 31.7 24.1 67.0 8 5 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.944 111.4 51.2 -58.7 -51.1 30.0 27.0 65.2 9 6 A R H X>S+ 0 0 52 -4,-2.6 4,-0.7 1,-0.2 5,-0.6 0.879 111.0 48.8 -58.2 -41.0 30.5 29.5 68.1 10 7 A E H ><5S+ 0 0 111 -4,-2.2 3,-0.7 1,-0.2 -1,-0.2 0.918 110.3 51.0 -62.7 -45.2 34.2 28.6 68.3 11 8 A E H 3<5S+ 0 0 63 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.859 107.4 52.8 -62.7 -36.8 34.7 29.0 64.6 12 9 A X H 3<5S- 0 0 1 -4,-2.3 -1,-0.3 -5,-0.1 183,-0.2 0.624 96.3-151.0 -77.1 -14.3 33.0 32.5 64.7 13 10 A R T <<5 + 0 0 119 -4,-0.7 2,-0.1 -3,-0.7 -3,-0.1 0.530 33.5 158.2 66.7 8.7 35.4 33.4 67.5 14 11 A V < - 0 0 13 -5,-0.6 -1,-0.2 221,-0.1 182,-0.1 -0.437 33.3-138.0 -72.5 139.2 33.2 35.9 69.2 15 12 A L - 0 0 73 180,-0.5 182,-0.2 -2,-0.1 3,-0.1 -0.662 17.2-124.5 -90.8 151.0 33.9 36.7 72.9 16 13 A P S S+ 0 0 82 0, 0.0 2,-0.3 0, 0.0 220,-0.1 0.724 98.7 7.4 -64.3 -19.5 31.1 37.1 75.5 17 14 A S S S- 0 0 92 2,-0.0 2,-0.3 219,-0.0 183,-0.0 -0.978 73.5-149.3-159.1 147.7 32.5 40.5 76.2 18 15 A I - 0 0 21 -2,-0.3 3,-0.1 -3,-0.1 -4,-0.0 -0.916 19.5-136.5-123.3 151.0 35.2 42.8 74.7 19 16 A D > - 0 0 88 -2,-0.3 4,-2.3 1,-0.1 3,-0.4 -0.924 27.6-159.0 -92.9 105.6 37.7 45.4 75.8 20 17 A P H > S+ 0 0 19 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.834 86.1 53.2 -62.5 -36.6 37.0 47.8 72.9 21 18 A Q H > S+ 0 0 106 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.885 112.2 47.3 -64.8 -36.3 40.3 49.8 73.2 22 19 A F H > S+ 0 0 95 -3,-0.4 4,-3.1 2,-0.2 5,-0.3 0.909 109.8 51.0 -69.5 -44.7 42.2 46.5 73.0 23 20 A E H X S+ 0 0 2 -4,-2.3 4,-1.9 2,-0.2 5,-0.3 0.912 110.0 51.5 -60.7 -41.8 40.2 45.2 70.0 24 21 A I H X S+ 0 0 20 -4,-2.3 4,-2.5 -5,-0.2 5,-0.3 0.952 113.6 44.3 -57.2 -51.1 41.0 48.5 68.3 25 22 A E H X S+ 0 0 135 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.942 114.4 46.8 -59.6 -52.0 44.7 48.1 69.0 26 23 A R H X S+ 0 0 77 -4,-3.1 4,-1.2 1,-0.2 -1,-0.2 0.806 116.8 44.9 -64.4 -29.5 45.0 44.4 68.1 27 24 A R H X S+ 0 0 1 -4,-1.9 4,-2.1 -5,-0.3 -1,-0.2 0.846 111.9 49.7 -86.6 -36.2 43.0 44.9 64.8 28 25 A V H X S+ 0 0 3 -4,-2.5 4,-2.7 -5,-0.3 -2,-0.2 0.904 111.6 52.1 -60.0 -42.0 44.9 48.0 63.8 29 26 A A H X S+ 0 0 45 -4,-2.5 4,-2.3 -5,-0.3 -2,-0.2 0.865 106.7 52.7 -63.6 -38.0 48.0 46.0 64.5 30 27 A F H X S+ 0 0 6 -4,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.931 109.8 48.1 -61.1 -47.5 46.7 43.2 62.3 31 28 A I H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.947 112.4 48.7 -58.2 -50.6 46.2 45.7 59.4 32 29 A K H X S+ 0 0 42 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.886 110.8 50.8 -57.1 -42.3 49.6 47.1 59.9 33 30 A R H X S+ 0 0 97 -4,-2.3 4,-3.2 1,-0.2 -1,-0.2 0.893 107.7 51.8 -66.3 -39.5 51.3 43.7 59.9 34 31 A K H X S+ 0 0 49 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.847 112.0 47.6 -66.7 -34.1 49.5 42.6 56.7 35 32 A L H X>S+ 0 0 0 -4,-1.8 5,-1.9 2,-0.2 4,-0.9 0.954 113.9 46.4 -67.1 -53.2 50.7 45.7 55.0 36 33 A T H ><5S+ 0 0 71 -4,-2.6 3,-1.0 1,-0.2 -2,-0.2 0.938 112.8 49.5 -52.5 -53.6 54.3 45.3 56.3 37 34 A E H 3<5S+ 0 0 109 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.856 115.4 43.1 -59.0 -37.6 54.3 41.6 55.3 38 35 A A H 3<5S- 0 0 45 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.564 105.7-131.5 -83.5 -9.3 53.1 42.3 51.8 39 36 A R T <<5 + 0 0 212 -3,-1.0 2,-0.2 -4,-0.9 -3,-0.2 0.841 60.4 139.1 57.6 34.0 55.5 45.3 51.6 40 37 A Y < - 0 0 103 -5,-1.9 -1,-0.2 -6,-0.2 124,-0.2 -0.646 43.7-162.0-100.3 165.9 52.6 47.4 50.3 41 38 A K + 0 0 55 122,-1.0 36,-2.3 121,-0.3 2,-0.4 0.421 63.3 75.9-125.1 -6.6 51.9 51.0 51.4 42 39 A S E -ab 77 164A 4 121,-0.9 123,-2.3 34,-0.2 2,-0.4 -0.875 52.2-164.0-120.9 144.3 48.2 51.5 50.4 43 40 A L E -ab 78 165A 0 34,-2.1 36,-3.5 -2,-0.4 2,-0.4 -0.956 9.1-163.9-121.3 143.7 44.9 50.4 51.8 44 41 A V E +ab 79 166A 0 121,-2.7 123,-2.8 -2,-0.4 2,-0.3 -0.989 14.8 160.5-131.8 137.2 41.6 50.4 49.8 45 42 A L E -a 80 0A 3 34,-1.6 36,-2.8 -2,-0.4 2,-0.5 -0.971 37.7-120.5-155.6 137.1 38.1 50.2 51.1 46 43 A G E -a 81 0A 14 121,-0.3 2,-0.7 -2,-0.3 36,-0.2 -0.689 26.5-152.6 -78.3 124.1 34.6 51.1 49.9 47 44 A I + 0 0 3 34,-1.8 36,-0.3 -2,-0.5 51,-0.1 -0.886 25.8 163.4-103.2 111.6 32.9 53.6 52.2 48 45 A S - 0 0 74 -2,-0.7 46,-0.2 2,-0.2 -1,-0.1 0.630 58.9-106.2-101.5 -18.8 29.1 53.3 52.1 49 46 A G S S+ 0 0 0 1,-0.4 2,-0.1 45,-0.2 168,-0.1 0.320 79.4 130.6 101.7 -5.5 28.2 55.1 55.3 50 47 A G S > S- 0 0 20 1,-0.1 4,-2.2 4,-0.0 -1,-0.4 -0.425 71.5-112.7 -77.1 158.5 27.4 51.9 57.0 51 48 A V H > S+ 0 0 22 166,-0.3 4,-2.4 1,-0.2 5,-0.2 0.808 111.7 57.7 -65.2 -31.9 28.9 51.2 60.5 52 49 A D H > S+ 0 0 25 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.932 113.4 36.0 -64.4 -49.8 31.0 48.3 59.3 53 50 A S H > S+ 0 0 4 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.803 115.2 57.5 -78.3 -28.3 33.0 50.3 56.7 54 51 A T H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.938 114.3 38.7 -59.2 -47.2 32.9 53.3 58.9 55 52 A T H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.960 120.6 42.8 -70.0 -54.2 34.6 51.3 61.6 56 53 A C H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -3,-0.2 0.901 114.0 53.7 -59.5 -42.9 37.0 49.3 59.4 57 54 A G H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.917 108.8 47.8 -57.9 -46.4 37.7 52.5 57.4 58 55 A R H X S+ 0 0 25 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.899 110.2 52.0 -63.5 -40.8 38.7 54.4 60.6 59 56 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.887 107.7 53.7 -60.4 -39.3 40.9 51.5 61.7 60 57 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.932 107.9 49.3 -59.6 -47.2 42.5 51.6 58.2 61 58 A Q H X S+ 0 0 8 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.880 110.2 50.0 -61.3 -40.1 43.3 55.3 58.7 62 59 A L H X S+ 0 0 32 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.882 107.8 56.4 -64.6 -38.1 44.8 54.7 62.1 63 60 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.915 111.5 39.6 -59.1 -48.5 47.0 51.9 60.6 64 61 A V H X S+ 0 0 0 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.913 113.3 54.3 -73.4 -41.3 48.6 54.1 58.0 65 62 A E H X S+ 0 0 88 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.904 112.0 45.9 -55.6 -42.7 49.0 57.2 60.3 66 63 A E H X S+ 0 0 83 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.906 112.8 48.9 -69.0 -42.9 50.9 55.0 62.8 67 64 A L H X S+ 0 0 2 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.917 110.3 51.6 -61.9 -44.5 53.0 53.4 60.1 68 65 A N H <>S+ 0 0 30 -4,-3.1 5,-2.5 1,-0.2 -1,-0.2 0.880 113.8 45.5 -58.5 -38.4 53.9 56.8 58.7 69 66 A Q H ><5S+ 0 0 144 -4,-1.7 3,-0.9 -5,-0.2 -2,-0.2 0.932 114.0 46.3 -70.8 -48.3 54.9 57.9 62.2 70 67 A Q H 3<5S+ 0 0 122 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.900 120.8 38.0 -62.5 -43.1 56.9 54.8 63.1 71 68 A H T 3<5S- 0 0 83 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.276 105.8-124.4 -93.8 10.2 58.8 54.8 59.8 72 69 A N T < 5S+ 0 0 144 -3,-0.9 2,-0.2 1,-0.2 -3,-0.2 0.924 71.1 118.1 44.7 55.9 59.1 58.6 59.5 73 70 A T < - 0 0 39 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.1 -0.808 63.6-148.8-138.9 176.6 57.5 58.5 56.1 74 71 A T S S+ 0 0 131 -2,-0.2 -6,-0.1 -3,-0.1 -5,-0.1 0.128 75.4 98.9-131.5 11.7 54.4 59.8 54.2 75 72 A E + 0 0 119 -7,-0.1 -34,-0.1 2,-0.0 -7,-0.0 0.878 58.7 87.7 -71.1 -41.7 54.2 56.8 51.9 76 73 A Y + 0 0 14 -12,-0.2 2,-0.3 -34,-0.1 -34,-0.2 -0.316 58.6 168.1 -63.5 143.0 51.5 54.9 53.7 77 74 A Q E -a 42 0A 33 -36,-2.3 -34,-2.1 2,-0.0 2,-0.5 -0.988 33.2-141.9-161.4 143.2 48.0 55.9 52.7 78 75 A F E -a 43 0A 0 -2,-0.3 27,-2.4 -36,-0.2 2,-0.7 -0.952 16.2-158.0-112.3 122.4 44.4 54.8 52.9 79 76 A I E -ac 44 105A 0 -36,-3.5 -34,-1.6 -2,-0.5 2,-0.4 -0.883 6.7-159.7-101.6 113.0 42.2 55.3 49.9 80 77 A A E -ac 45 106A 0 25,-2.9 27,-2.1 -2,-0.7 2,-0.5 -0.757 9.1-158.3 -91.5 134.0 38.6 55.5 50.7 81 78 A V E -ac 46 107A 0 -36,-2.8 -34,-1.8 -2,-0.4 2,-0.2 -0.929 11.5-154.2-120.2 116.0 36.3 54.8 47.8 82 79 A R E - c 0 108A 43 25,-2.6 27,-2.5 -2,-0.5 -34,-0.1 -0.633 12.3-170.7 -71.8 140.0 32.7 55.8 47.4 83 80 A L + 0 0 14 -36,-0.3 27,-0.1 -2,-0.2 2,-0.1 -0.437 10.7 172.5-137.2 65.5 30.9 53.4 45.0 84 81 A P - 0 0 17 0, 0.0 27,-1.8 0, 0.0 2,-0.9 -0.366 33.9-130.6 -67.9 147.7 27.5 54.7 44.2 85 82 A Y S S- 0 0 32 25,-0.2 2,-0.3 26,-0.2 25,-0.1 -0.874 75.6 -52.1 -99.2 103.8 25.4 52.9 41.6 86 83 A G S S- 0 0 8 -2,-0.9 2,-0.8 2,-0.1 25,-0.1 -0.514 127.2 -7.7 63.6-128.7 24.4 55.9 39.5 87 84 A E S S+ 0 0 185 -2,-0.3 2,-0.4 -3,-0.1 -1,-0.1 -0.905 88.0 178.3 -99.3 113.4 23.0 58.4 41.9 88 85 A Q - 0 0 74 -2,-0.8 3,-0.1 1,-0.0 -2,-0.1 -0.950 18.6-130.3-126.1 141.9 22.8 56.6 45.1 89 86 A K S S+ 0 0 141 -2,-0.4 -1,-0.0 1,-0.2 0, 0.0 -0.103 80.4 69.1 -81.6 177.2 21.6 57.7 48.6 90 87 A D > + 0 0 58 -41,-0.0 4,-2.4 3,-0.0 -1,-0.2 0.538 69.3 130.9 84.1 11.1 23.0 57.5 52.1 91 88 A E H > + 0 0 53 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.878 65.7 51.3 -63.8 -40.2 25.4 59.9 50.4 92 89 A D H > S+ 0 0 112 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.904 113.4 47.1 -59.6 -43.0 25.0 62.4 53.3 93 90 A E H > S+ 0 0 43 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.834 111.4 50.3 -65.7 -38.3 25.9 59.4 55.5 94 91 A A H X S+ 0 0 3 -4,-2.4 4,-2.0 -46,-0.2 -2,-0.2 0.881 111.7 47.3 -66.7 -41.2 28.8 58.4 53.3 95 92 A Q H X S+ 0 0 81 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.883 110.1 53.6 -65.0 -39.9 30.1 61.9 53.4 96 93 A L H X S+ 0 0 44 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.861 108.1 50.5 -62.3 -38.3 29.6 61.9 57.2 97 94 A A H X S+ 0 0 0 -4,-1.7 4,-3.4 2,-0.2 5,-0.2 0.917 109.8 49.8 -66.4 -44.6 31.7 58.7 57.4 98 95 A L H X S+ 0 0 12 -4,-2.0 4,-3.0 1,-0.2 -2,-0.2 0.888 107.5 53.7 -61.6 -41.4 34.5 60.3 55.3 99 96 A S H < S+ 0 0 77 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.855 116.1 39.7 -65.3 -33.5 34.6 63.4 57.4 100 97 A F H < S+ 0 0 16 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.903 117.0 47.6 -79.0 -45.4 35.0 61.2 60.5 101 98 A I H < S- 0 0 0 -4,-3.4 -2,-0.2 -5,-0.1 -3,-0.2 0.889 85.9-161.8 -60.5 -39.6 37.4 58.6 58.9 102 99 A R < - 0 0 133 -4,-3.0 -3,-0.1 -5,-0.2 -4,-0.1 0.957 16.8-158.2 50.3 59.5 39.5 61.5 57.5 103 100 A P - 0 0 24 0, 0.0 -24,-0.1 0, 0.0 3,-0.1 -0.229 26.5-117.6 -65.6 153.0 41.1 59.1 54.9 104 101 A T S S- 0 0 54 -26,-0.3 2,-0.3 1,-0.2 -25,-0.2 0.943 99.3 -0.3 -52.1 -49.6 44.5 60.0 53.3 105 102 A H E -c 79 0A 63 -27,-2.4 -25,-2.9 2,-0.0 2,-0.3 -0.948 66.0-165.5-137.2 157.9 42.6 60.1 50.0 106 103 A S E +c 80 0A 51 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.953 9.0 176.0-147.4 130.1 39.1 59.5 48.8 107 104 A V E -c 81 0A 6 -27,-2.1 -25,-2.6 -2,-0.3 2,-0.4 -0.820 22.8-132.1-124.3 166.0 37.7 59.0 45.3 108 105 A S E -c 82 0A 56 -2,-0.3 2,-0.5 -27,-0.2 -25,-0.2 -0.986 18.2-175.2-123.6 127.1 34.3 58.3 43.9 109 106 A V - 0 0 1 -27,-2.5 2,-0.6 -2,-0.4 281,-0.1 -0.929 14.6-150.0-126.9 107.0 33.7 55.5 41.4 110 107 A N - 0 0 49 -2,-0.5 3,-0.4 1,-0.1 4,-0.3 -0.660 7.5-168.2 -80.2 118.7 30.2 55.1 39.9 111 108 A I > + 0 0 0 -27,-1.8 4,-3.0 -2,-0.6 5,-0.2 0.428 60.1 99.3 -87.1 -0.6 29.6 51.5 39.0 112 109 A K H > S+ 0 0 87 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5,-0.2 -0.757 24.5-112.3-112.3 162.8 17.0 39.5 65.0 228 237 A Y H > S+ 0 0 64 -2,-0.3 4,-2.5 1,-0.2 -30,-0.2 0.871 117.7 54.8 -57.3 -39.5 20.4 41.1 65.4 229 238 A E H > S+ 0 0 111 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.879 108.5 48.1 -64.8 -38.6 20.2 40.7 69.1 230 239 A Q H > S+ 0 0 55 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.910 112.5 47.5 -68.3 -43.6 19.5 37.0 68.9 231 240 A I H X S+ 0 0 5 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.914 113.5 49.3 -62.4 -43.6 22.3 36.4 66.4 232 241 A D H X S+ 0 0 4 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.884 110.5 48.9 -64.5 -42.8 24.7 38.4 68.7 233 242 A D H X>S+ 0 0 41 -4,-2.2 5,-2.3 2,-0.2 4,-1.3 0.915 109.6 51.9 -64.6 -44.3 23.7 36.6 71.9 234 243 A F H <5S+ 0 0 1 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.911 109.9 49.7 -58.1 -43.5 24.1 33.2 70.2 235 244 A L H <5S+ 0 0 0 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.812 111.8 48.7 -64.5 -31.7 27.6 34.2 69.1 236 245 A E H <5S- 0 0 19 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.665 117.9-112.1 -81.6 -18.0 28.5 35.4 72.6 237 246 A G T <5 + 0 0 43 -4,-1.3 -3,-0.2 -3,-0.4 2,-0.1 0.504 69.2 143.3 94.8 6.8 27.2 32.2 74.2 238 247 A K < - 0 0 90 -5,-2.3 -1,-0.3 -6,-0.2 -2,-0.1 -0.452 60.7 -81.5 -78.1 155.4 24.3 33.8 75.9 239 248 A A + 0 0 99 -2,-0.1 -1,-0.1 -3,-0.1 -5,-0.1 -0.282 51.1 172.6 -64.4 133.8 21.0 32.0 76.1 240 249 A V - 0 0 29 -7,-0.1 5,-0.1 -3,-0.1 -10,-0.0 -0.986 41.6 -87.7-136.8 149.0 18.6 32.0 73.1 241 250 A P > - 0 0 71 0, 0.0 4,-2.3 0, 0.0 3,-0.4 -0.177 39.1-114.7 -53.7 146.8 15.4 30.1 72.5 242 251 A A H > S+ 0 0 72 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.858 116.8 58.5 -50.3 -41.9 15.8 26.6 71.0 243 252 A E H > S+ 0 0 128 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.942 109.3 43.5 -52.9 -50.9 14.0 27.8 67.9 244 253 A V H > S+ 0 0 9 -3,-0.4 4,-2.2 1,-0.2 -2,-0.2 0.901 113.4 52.4 -62.2 -43.0 16.6 30.5 67.4 245 254 A S H X S+ 0 0 9 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.912 113.4 40.8 -62.6 -46.8 19.5 28.2 68.2 246 255 A Q H X S+ 0 0 136 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.864 111.8 58.3 -71.8 -34.7 18.5 25.5 65.7 247 256 A R H X S+ 0 0 104 -4,-2.1 4,-1.8 -5,-0.3 -2,-0.2 0.909 107.3 46.5 -58.2 -45.8 17.6 28.1 63.1 248 257 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.858 108.6 55.0 -67.8 -36.7 21.1 29.6 63.2 249 258 A V H X S+ 0 0 13 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.876 109.6 48.4 -63.0 -36.7 22.7 26.1 63.0 250 259 A A H X S+ 0 0 60 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.876 110.5 49.5 -70.9 -39.5 20.7 25.5 59.8 251 260 A I H X S+ 0 0 44 -4,-1.8 4,-0.9 2,-0.2 -2,-0.2 0.850 108.9 53.9 -68.5 -35.0 21.6 28.9 58.2 252 261 A Y H >< S+ 0 0 2 -4,-2.2 3,-0.7 2,-0.2 -2,-0.2 0.952 112.1 43.7 -62.9 -48.0 25.2 28.2 59.0 253 262 A H H >< S+ 0 0 90 -4,-1.9 3,-1.2 1,-0.2 4,-0.3 0.887 110.3 55.2 -64.9 -38.1 25.0 24.8 57.2 254 263 A A H 3< S+ 0 0 71 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.690 113.3 43.4 -69.1 -16.7 23.1 26.3 54.3 255 264 A T T XX S+ 0 0 15 -4,-0.9 4,-1.3 -3,-0.7 3,-1.2 0.234 76.7 107.3-114.0 11.9 25.8 28.9 53.8 256 265 A Q H <> S+ 0 0 26 -3,-1.2 4,-3.1 1,-0.2 -1,-0.1 0.810 72.2 66.6 -59.1 -29.9 28.9 26.7 54.1 257 266 A H H 34 S+ 0 0 100 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.824 106.0 41.6 -62.2 -31.3 29.5 27.0 50.4 258 267 A K H <4 S+ 0 0 56 -3,-1.2 -1,-0.2 1,-0.1 -2,-0.2 0.802 121.1 42.1 -78.9 -33.2 30.3 30.7 50.9 259 268 A R H < S+ 0 0 35 -4,-1.3 -2,-0.2 -7,-0.2 -3,-0.2 0.888 102.7 67.8 -88.2 -43.8 32.3 30.2 54.0 260 269 A Q S < S- 0 0 109 -4,-3.1 0, 0.0 1,-0.1 0, 0.0 -0.262 94.2 -87.9 -75.5 162.9 34.4 27.1 53.3 261 270 A P - 0 0 92 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.224 64.0 -69.5 -62.9 162.7 37.2 27.0 50.7 262 271 A I - 0 0 61 1,-0.1 194,-0.1 194,-0.1 193,-0.1 -0.369 62.9-110.2 -55.9 123.3 36.5 26.1 47.1 263 272 A P + 0 0 20 0, 0.0 194,-2.4 0, 0.0 2,-0.3 -0.263 40.7 175.4 -62.2 138.8 35.5 22.4 47.0 264 273 A T > - 0 0 17 192,-0.2 3,-1.3 -3,-0.1 197,-0.1 -0.789 50.0 -93.6-130.8 175.6 37.8 19.8 45.4 265 274 A I T 3 S+ 0 0 27 192,-0.4 196,-0.0 195,-0.3 194,-0.0 0.599 122.3 61.6 -68.8 -7.8 37.6 16.0 45.1 266 275 A Y T 3 0 0 47 194,-0.1 -1,-0.2 0, 0.0 195,-0.0 0.572 360.0 360.0 -95.8 -10.8 39.8 15.9 48.3 267 276 A D < 0 0 151 -3,-1.3 0, 0.0 0, 0.0 0, 0.0 -0.325 360.0 360.0 -75.4 360.0 37.3 17.6 50.6 268 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 269 -2 B S 0 0 155 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 30.7 64.8 17.0 49.5 270 -1 B N > - 0 0 97 1,-0.1 4,-1.1 3,-0.0 5,-0.1 -0.156 360.0-135.0 -53.5 143.8 63.6 20.1 51.4 271 0 B A H > S+ 0 0 75 2,-0.2 4,-1.9 1,-0.2 -1,-0.1 0.729 104.0 61.6 -72.7 -22.4 60.7 19.5 53.8 272 1 B X H > S+ 0 0 35 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.944 104.0 45.8 -68.4 -47.3 59.1 22.7 52.4 273 2 B E H > S+ 0 0 28 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.814 110.9 55.2 -66.0 -28.7 58.9 21.4 48.9 274 3 B H H X S+ 0 0 100 -4,-1.1 4,-1.9 2,-0.2 -1,-0.2 0.899 107.4 49.2 -68.0 -41.1 57.5 18.1 50.3 275 4 B K H X S+ 0 0 120 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.927 111.1 50.3 -60.1 -46.6 54.8 20.1 52.1 276 5 B I H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.909 109.1 50.4 -61.6 -43.8 54.0 21.9 48.8 277 6 B R H X>S+ 0 0 52 -4,-2.3 4,-1.0 1,-0.2 5,-0.5 0.883 110.5 50.3 -61.5 -39.4 53.7 18.6 46.8 278 7 B E H <5S+ 0 0 113 -4,-1.9 3,-0.4 1,-0.2 -1,-0.2 0.901 110.5 48.8 -66.0 -42.2 51.4 17.1 49.4 279 8 B E H <5S+ 0 0 70 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.825 108.3 53.7 -69.3 -30.9 49.1 20.2 49.4 280 9 B X H <5S- 0 0 1 -4,-1.8 -1,-0.2 -5,-0.2 181,-0.2 0.670 94.9-148.7 -79.6 -18.3 48.9 20.2 45.6 281 10 B R T <5 + 0 0 113 -4,-1.0 2,-0.2 -3,-0.4 -3,-0.1 0.501 36.8 155.9 71.4 5.7 47.8 16.5 45.6 282 11 B V < - 0 0 14 -5,-0.5 -1,-0.2 180,-0.1 180,-0.1 -0.460 33.2-142.2 -71.3 133.1 49.5 15.6 42.3 283 12 B L - 0 0 77 178,-0.4 180,-0.2 -2,-0.2 3,-0.1 -0.577 19.9-121.2 -88.5 155.9 50.4 12.0 41.7 284 13 B P S S+ 0 0 81 0, 0.0 2,-0.3 0, 0.0 212,-0.1 0.724 98.9 4.8 -68.2 -18.6 53.6 10.9 40.0 285 14 B S S S- 0 0 93 2,-0.0 2,-0.3 181,-0.0 181,-0.0 -0.970 75.0-146.6-161.4 149.0 51.3 9.1 37.5 286 15 B I - 0 0 23 -2,-0.3 3,-0.1 -3,-0.1 -4,-0.0 -0.862 21.9-134.4-123.9 156.8 47.5 8.8 36.8 287 16 B D > - 0 0 97 -2,-0.3 4,-2.5 1,-0.1 3,-0.3 -0.914 30.7-163.4 -98.1 97.9 44.9 6.4 35.6 288 17 B P H > S+ 0 0 28 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.803 83.8 51.5 -61.3 -36.1 43.1 9.0 33.4 289 18 B Q H > S+ 0 0 87 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.900 112.0 48.5 -67.5 -40.7 39.9 7.1 32.9 290 19 B F H > S+ 0 0 93 -3,-0.3 4,-2.6 2,-0.2 5,-0.3 0.919 110.6 51.1 -59.7 -46.8 39.7 6.7 36.7 291 20 B E H X S+ 0 0 3 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.893 109.9 50.1 -59.2 -41.1 40.4 10.4 37.1 292 21 B I H X S+ 0 0 5 -4,-2.3 4,-2.0 -5,-0.2 5,-0.2 0.945 112.4 47.4 -61.0 -47.5 37.6 11.2 34.6 293 22 B E H X S+ 0 0 115 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.901 114.9 42.3 -65.7 -43.8 35.1 9.0 36.5 294 23 B R H X S+ 0 0 76 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.799 114.8 51.4 -76.4 -24.9 35.8 10.3 40.0 295 24 B R H X S+ 0 0 0 -4,-1.7 4,-1.8 -5,-0.3 -2,-0.2 0.828 112.1 46.0 -81.0 -29.4 35.9 13.9 38.9 296 25 B V H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.886 111.3 52.9 -71.8 -41.3 32.6 13.6 37.1 297 26 B A H X S+ 0 0 50 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.882 108.1 52.3 -59.4 -39.3 31.2 11.8 40.1 298 27 B F H X S+ 0 0 3 -4,-1.6 4,-2.3 2,-0.2 5,-0.2 0.943 108.5 48.6 -60.6 -51.9 32.4 14.8 42.2 299 28 B I H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.904 111.5 50.7 -55.1 -44.9 30.6 17.3 39.9 300 29 B K H X S+ 0 0 35 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.900 110.3 48.5 -63.7 -42.0 27.4 15.3 40.1 301 30 B R H X S+ 0 0 100 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.893 110.8 50.3 -65.4 -41.6 27.4 15.1 43.9 302 31 B K H X S+ 0 0 54 -4,-2.3 4,-0.9 2,-0.2 -1,-0.2 0.899 113.8 45.5 -63.4 -40.8 28.1 18.8 44.3 303 32 B L H X>S+ 0 0 0 -4,-2.1 5,-2.0 -5,-0.2 4,-0.7 0.910 115.1 48.1 -67.9 -43.4 25.2 19.6 42.0 304 33 B T H ><5S+ 0 0 61 -4,-2.5 3,-1.2 1,-0.2 -2,-0.2 0.941 110.8 47.9 -63.2 -51.4 22.9 17.1 43.7 305 34 B E H 3<5S+ 0 0 128 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.698 111.8 52.2 -68.2 -16.7 23.6 18.2 47.2 306 35 B A H 3<5S- 0 0 39 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.612 107.5-130.7 -89.7 -14.6 23.1 21.8 46.1 307 36 B R T <<5 + 0 0 209 -3,-1.2 2,-0.3 -4,-0.7 -3,-0.2 0.825 61.4 133.9 66.7 33.0 19.7 20.8 44.6 308 37 B Y < - 0 0 104 -5,-2.0 -1,-0.3 -6,-0.1 122,-0.2 -0.712 47.0-160.5-105.8 163.8 20.6 22.6 41.3 309 38 B K + 0 0 67 120,-1.0 36,-2.7 -2,-0.3 2,-0.4 0.425 67.4 76.7-118.0 -7.3 20.1 21.3 37.8 310 39 B S E -ef 345 430C 2 119,-1.2 121,-2.0 34,-0.2 2,-0.4 -0.852 52.3-165.6-115.6 143.5 22.5 23.6 36.0 311 40 B L E -ef 346 431C 0 34,-1.8 36,-3.0 -2,-0.4 2,-0.4 -0.961 12.6-160.4-117.4 143.3 26.3 23.9 35.6 312 41 B V E +ef 347 432C 0 119,-2.6 121,-2.8 -2,-0.4 2,-0.3 -0.985 16.7 161.0-128.0 132.7 27.9 27.0 34.2 313 42 B L E -e 348 0C 4 34,-1.7 36,-2.7 -2,-0.4 2,-0.3 -0.947 36.1-125.2-152.4 129.8 31.4 27.4 32.7 314 43 B G E -e 349 0C 15 -2,-0.3 2,-0.6 119,-0.3 36,-0.2 -0.564 26.0-148.3 -68.4 130.5 33.1 30.0 30.5 315 44 B I + 0 0 4 34,-3.3 36,-0.4 -2,-0.3 51,-0.1 -0.915 26.2 166.4-109.4 112.1 34.5 28.3 27.4 316 45 B S - 0 0 83 -2,-0.6 46,-0.3 2,-0.2 42,-0.2 0.599 57.1-107.0 -99.5 -16.3 37.7 29.9 26.1 317 46 B G S S+ 0 0 1 1,-0.4 2,-0.1 45,-0.2 -2,-0.1 0.302 80.0 130.4 97.8 -6.7 39.0 27.3 23.7 318 47 B G S > S- 0 0 25 1,-0.1 4,-2.2 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108.2 51.2 -62.3 -40.0 30.5 18.8 33.1 329 58 B Q H X S+ 0 0 8 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.865 109.3 50.7 -67.7 -36.7 28.6 17.6 30.0 330 59 B L H X S+ 0 0 31 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.844 107.1 56.4 -65.7 -34.8 29.1 14.0 31.0 331 60 B A H X S+ 0 0 0 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.961 109.6 41.7 -64.1 -52.1 27.9 14.8 34.5 332 61 B V H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 -1,-0.2 0.845 112.8 54.5 -68.9 -32.5 24.5 16.2 33.5 333 62 B E H X S+ 0 0 85 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.899 110.7 46.3 -64.3 -40.6 24.0 13.4 30.8 334 63 B E H X S+ 0 0 88 -4,-2.0 4,-3.1 2,-0.2 -2,-0.2 0.884 113.3 49.8 -68.5 -37.3 24.5 10.8 33.5 335 64 B L H X S+ 0 0 1 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.902 108.9 51.2 -67.4 -43.0 22.2 12.6 35.9 336 65 B N H <>S+ 0 0 30 -4,-2.7 5,-2.7 2,-0.2 -1,-0.2 0.876 116.3 42.4 -60.0 -37.6 19.5 12.9 33.3 337 66 B Q H ><5S+ 0 0 155 -4,-1.6 3,-1.2 3,-0.2 -2,-0.2 0.928 113.9 50.3 -74.8 -46.8 19.8 9.2 32.6 338 67 B Q H 3<5S+ 0 0 118 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.894 120.8 34.9 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55.2 31.5 49.0 514 263 B A H 3< S+ 0 0 69 -4,-2.4 3,-0.3 1,-0.2 -1,-0.2 0.697 111.0 46.7 -71.1 -19.8 54.5 34.7 47.1 515 264 B T T XX S+ 0 0 13 -4,-1.2 4,-1.4 -3,-0.6 3,-1.1 0.215 75.4 108.6-108.4 14.9 51.1 33.6 46.1 516 265 B Q H <> S+ 0 0 29 -3,-1.1 4,-3.0 1,-0.3 -1,-0.2 0.812 73.5 62.7 -58.8 -31.0 49.9 32.2 49.5 517 266 B H H 34 S+ 0 0 93 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.806 105.7 45.1 -66.5 -29.6 47.5 35.2 49.7 518 267 B K H <4 S+ 0 0 56 -3,-1.1 -1,-0.2 1,-0.1 -2,-0.2 0.825 120.3 39.3 -77.2 -34.6 45.7 34.0 46.6 519 268 B R H < S+ 0 0 34 -4,-1.4 -2,-0.2 2,-0.1 -3,-0.2 0.812 104.2 70.5 -92.1 -35.1 45.5 30.3 47.7 520 269 B Q S < S- 0 0 106 -4,-3.0 0, 0.0 -5,-0.2 0, 0.0 -0.393 93.5 -88.0 -83.0 160.3 44.9 30.6 51.5 521 270 B P - 0 0 97 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.202 63.8 -70.9 -60.5 159.7 41.6 31.7 53.1 522 271 B I - 0 0 54 1,-0.1 -332,-0.1 -332,-0.1 -333,-0.1 -0.322 62.6-109.5 -54.1 126.6 41.0 35.4 53.7 523 272 B P + 0 0 17 0, 0.0 -332,-2.5 0, 0.0 2,-0.3 -0.281 40.3 177.0 -62.5 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