==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 22-MAY-09 3HK8 . COMPND 2 MOLECULE: URONATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS C-125; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,T.T.NGUYEN,F.M.RAUSHEL,S.C.ALMO . 818 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35400.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 599 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 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 . 48 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 351 42.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.9 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 4 2 6 3 5 4 0 6 2 2 2 0 0 2 0 0 0 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 4 4 0 4 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 5 A S > 0 0 121 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -12.3 -7.8 -12.4 -2.5 2 6 A R H > + 0 0 82 2,-0.2 4,-2.7 1,-0.2 5,-0.1 0.851 360.0 50.0 -76.2 -33.9 -6.0 -11.1 -5.6 3 7 A E H > S+ 0 0 121 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.821 106.9 53.6 -72.2 -30.4 -2.7 -11.9 -3.9 4 8 A V H > S+ 0 0 86 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.927 113.4 44.1 -66.5 -43.2 -3.9 -15.4 -3.0 5 9 A L H X S+ 0 0 3 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.903 110.3 55.9 -65.3 -42.8 -4.7 -15.7 -6.7 6 10 A A H X S+ 0 0 3 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.891 106.4 49.7 -58.3 -43.1 -1.3 -14.2 -7.7 7 11 A E H X S+ 0 0 95 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.875 113.1 46.2 -66.4 -37.3 0.7 -16.7 -5.6 8 12 A K H X S+ 0 0 55 -4,-1.5 4,-2.6 2,-0.2 -2,-0.2 0.886 113.9 47.7 -72.5 -39.3 -1.2 -19.6 -7.2 9 13 A V H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.950 114.4 46.7 -65.9 -47.4 -0.8 -18.3 -10.7 10 14 A K H X S+ 0 0 72 -4,-2.6 4,-2.8 -5,-0.2 5,-0.2 0.910 113.5 48.6 -60.1 -45.0 2.9 -17.6 -10.3 11 15 A N H X S+ 0 0 84 -4,-2.1 4,-2.4 -5,-0.2 5,-0.2 0.949 113.1 47.4 -60.6 -49.1 3.5 -21.0 -8.7 12 16 A A H X S+ 0 0 7 -4,-2.6 4,-1.3 1,-0.2 -2,-0.2 0.922 114.4 47.0 -58.0 -46.7 1.6 -22.7 -11.5 13 17 A V H < S+ 0 0 0 -4,-2.9 3,-0.3 1,-0.2 -1,-0.2 0.922 114.2 46.2 -62.5 -46.0 3.5 -20.7 -14.2 14 18 A N H < S+ 0 0 91 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.850 116.0 45.1 -67.8 -34.3 6.9 -21.3 -12.6 15 19 A N H < S+ 0 0 117 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.622 86.1 106.5 -85.8 -14.1 6.4 -25.0 -12.0 16 20 A Q S < S- 0 0 36 -4,-1.3 2,-0.2 -3,-0.3 -4,-0.0 -0.522 74.7-125.0 -70.7 119.5 4.9 -25.8 -15.4 17 21 A P - 0 0 54 0, 0.0 2,-0.3 0, 0.0 116,-0.2 -0.458 31.2-132.2 -64.6 133.1 7.5 -27.7 -17.6 18 22 A V E -a 133 0A 0 114,-3.1 116,-1.9 -2,-0.2 117,-1.8 -0.700 15.3-155.9 -96.8 139.2 7.9 -25.7 -20.8 19 23 A T E -a 135 0A 4 381,-2.3 2,-1.1 -2,-0.3 117,-0.2 -0.956 15.8-154.8-106.7 111.1 7.9 -27.0 -24.4 20 24 A D E -a 136 0A 0 115,-3.2 117,-2.3 -2,-0.7 3,-0.1 -0.786 8.6-168.6 -88.1 100.7 9.9 -24.4 -26.4 21 25 A M + 0 0 0 -2,-1.1 2,-0.2 327,-0.4 -1,-0.1 0.391 68.0 33.1 -79.5 6.2 8.5 -24.9 -29.8 22 26 A H S S+ 0 0 2 117,-0.0 329,-2.4 142,-0.0 330,-0.3 -0.734 70.4 133.0-162.2 111.4 11.0 -22.8 -31.8 23 27 A T - 0 0 0 114,-1.5 330,-0.2 328,-0.2 113,-0.0 -0.857 51.9-128.7-144.0 177.1 14.7 -22.4 -31.0 24 28 A H S S+ 0 0 42 328,-3.3 2,-0.2 -2,-0.3 114,-0.1 -0.245 71.1 117.4-123.8 37.0 18.1 -22.5 -32.7 25 29 A L - 0 0 0 112,-0.3 114,-0.5 9,-0.1 2,-0.3 -0.598 50.2-148.1-100.2 165.5 19.6 -25.0 -30.2 26 30 A F - 0 0 17 -2,-0.2 5,-0.1 112,-0.1 -2,-0.1 -0.973 29.6 -89.9-137.4 151.0 20.8 -28.5 -31.0 27 31 A S > - 0 0 0 -2,-0.3 3,-2.6 1,-0.1 4,-0.2 -0.342 45.2-119.6 -54.2 135.4 21.0 -31.8 -29.2 28 32 A P G > S+ 0 0 9 0, 0.0 3,-1.5 0, 0.0 6,-0.2 0.802 111.8 61.8 -51.0 -33.2 24.4 -31.8 -27.4 29 33 A N G 3 S+ 0 0 56 1,-0.3 3,-0.1 127,-0.1 -2,-0.1 0.556 85.1 77.5 -72.8 -7.4 25.5 -34.9 -29.3 30 34 A F G < S- 0 0 22 -3,-2.6 3,-0.3 1,-0.3 2,-0.3 0.598 100.2-132.2 -77.2 -10.5 25.1 -32.9 -32.6 31 35 A G X - 0 0 32 -3,-1.5 3,-1.4 -4,-0.2 -1,-0.3 -0.708 54.5 -9.3 106.7-152.1 28.4 -31.2 -31.8 32 36 A E T 3 S+ 0 0 174 -2,-0.3 -1,-0.2 1,-0.3 -3,-0.0 0.603 108.1 85.1 -67.7 -15.6 29.8 -27.7 -31.7 33 37 A I T 3 S+ 0 0 46 -3,-0.3 2,-1.0 113,-0.1 -1,-0.3 0.793 72.3 87.7 -59.3 -24.1 26.7 -26.3 -33.5 34 38 A L S < S- 0 0 5 -3,-1.4 2,-0.3 -6,-0.2 -9,-0.1 -0.670 75.5-156.6 -77.1 106.6 25.3 -26.2 -29.9 35 39 A L B +c 354 0B 67 -2,-1.0 320,-2.8 318,-0.5 2,-0.3 -0.652 24.0 150.0 -88.1 141.6 26.5 -22.8 -28.7 36 40 A W + 0 0 42 -2,-0.3 4,-0.2 318,-0.2 3,-0.1 -0.982 17.1 63.8-165.6 162.2 26.8 -22.0 -25.0 37 41 A D S >> S- 0 0 39 -2,-0.3 4,-2.3 1,-0.1 3,-0.5 -0.126 84.8 -70.2 101.6 165.6 28.7 -20.1 -22.3 38 42 A I H 3> S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.795 127.7 57.7 -58.9 -32.1 29.0 -16.4 -21.4 39 43 A D H 3> S+ 0 0 27 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.896 110.1 44.6 -67.2 -37.6 31.2 -15.5 -24.4 40 44 A E H <4 S+ 0 0 29 -3,-0.5 -2,-0.2 2,-0.2 4,-0.2 0.910 111.4 53.5 -69.9 -42.8 28.4 -16.8 -26.8 41 45 A L H >< S+ 0 0 3 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.916 111.1 46.2 -56.7 -45.5 25.7 -15.0 -24.8 42 46 A L H 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.761 111.5 50.8 -71.1 -25.9 27.6 -11.7 -25.1 43 47 A T T 3< S+ 0 0 15 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.248 76.3 136.1 -96.8 12.9 28.2 -12.2 -28.8 44 48 A Y X> - 0 0 10 -3,-1.1 3,-1.6 -4,-0.2 4,-1.2 -0.323 68.6-117.6 -53.9 139.1 24.6 -13.0 -29.6 45 49 A H H 3> S+ 0 0 21 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.782 112.4 67.0 -60.3 -23.4 23.8 -11.0 -32.7 46 50 A Y H 3> S+ 0 0 40 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.871 106.4 42.9 -61.6 -34.6 21.2 -8.9 -30.8 47 51 A L H <> S+ 0 0 0 -3,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.736 105.6 61.3 -83.6 -24.3 24.1 -7.4 -28.9 48 52 A V H X S+ 0 0 2 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.952 106.1 47.9 -64.9 -46.2 26.4 -7.0 -31.9 49 53 A A H < S+ 0 0 35 -4,-2.0 4,-0.5 1,-0.2 -2,-0.2 0.913 113.6 48.0 -59.7 -43.0 23.8 -4.6 -33.4 50 54 A E H >< S+ 0 0 54 -4,-1.2 3,-1.1 1,-0.2 4,-0.3 0.897 109.5 50.5 -67.4 -40.9 23.6 -2.7 -30.1 51 55 A V H >X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 3,-1.8 0.867 101.8 63.0 -67.4 -32.8 27.3 -2.4 -29.5 52 56 A M T 3< S+ 0 0 55 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.679 94.2 62.4 -66.1 -14.8 27.8 -1.0 -33.0 53 57 A R T <4 S+ 0 0 212 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.615 119.6 24.1 -82.8 -12.0 25.6 2.0 -32.1 54 58 A W T <4 S+ 0 0 135 -3,-1.8 -2,-0.2 -4,-0.3 -3,-0.1 0.753 100.6 85.8-116.7 -48.8 28.2 2.9 -29.5 55 59 A T < - 0 0 15 -4,-2.8 19,-0.0 1,-0.1 18,-0.0 -0.225 57.8-148.1 -66.0 149.0 31.7 1.6 -30.3 56 60 A D + 0 0 168 2,-0.1 2,-0.3 -3,-0.0 -1,-0.1 0.468 69.2 111.7 -90.6 -5.0 34.3 3.3 -32.5 57 61 A V S S- 0 0 38 1,-0.1 -2,-0.1 2,-0.1 -3,-0.1 -0.548 74.7-119.2 -71.0 129.6 35.5 -0.2 -33.5 58 62 A S > - 0 0 59 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.275 17.0-117.1 -67.8 156.9 34.7 -0.8 -37.2 59 63 A I H > S+ 0 0 15 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.863 116.8 53.4 -63.0 -35.1 32.4 -3.8 -38.0 60 64 A E H > S+ 0 0 126 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.939 108.6 47.9 -64.1 -48.1 35.3 -5.3 -40.0 61 65 A A H > S+ 0 0 41 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.861 109.9 55.2 -60.7 -36.2 37.6 -5.1 -37.0 62 66 A F H >< S+ 0 0 1 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.942 107.0 47.3 -63.4 -48.7 34.9 -6.6 -34.8 63 67 A W H 3< S+ 0 0 121 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.724 109.7 56.5 -66.2 -19.1 34.5 -9.7 -37.0 64 68 A A H 3< S+ 0 0 84 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.719 89.8 92.1 -84.3 -22.2 38.3 -10.0 -37.0 65 69 A M S << S- 0 0 54 -4,-1.1 2,-0.1 -3,-0.8 -3,-0.0 -0.230 86.1-104.9 -67.6 161.6 38.5 -10.1 -33.2 66 70 A S > - 0 0 57 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.389 35.5-104.8 -78.9 166.3 38.5 -13.4 -31.4 67 71 A K H > S+ 0 0 77 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.845 123.4 56.1 -63.2 -30.4 35.2 -14.3 -29.6 68 72 A R H > S+ 0 0 119 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.922 109.6 44.4 -65.6 -43.9 36.9 -13.5 -26.3 69 73 A E H > S+ 0 0 100 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.877 112.1 51.6 -69.2 -39.6 37.8 -10.0 -27.5 70 74 A Q H X S+ 0 0 11 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.946 111.2 48.9 -61.9 -46.0 34.3 -9.4 -29.0 71 75 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.872 111.0 49.4 -60.9 -40.7 32.8 -10.4 -25.7 72 76 A D H X S+ 0 0 55 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.880 111.7 49.5 -66.7 -39.3 35.1 -8.1 -23.7 73 77 A L H X S+ 0 0 24 -4,-2.3 4,-3.1 2,-0.2 5,-0.3 0.948 112.6 46.1 -64.2 -49.0 34.3 -5.2 -26.1 74 78 A I H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.4 0.876 112.3 51.5 -62.5 -37.9 30.5 -5.8 -25.8 75 79 A W H X>S+ 0 0 18 -4,-2.1 4,-1.8 -5,-0.2 5,-1.4 0.936 114.7 42.9 -64.5 -46.2 30.8 -6.1 -22.0 76 80 A E H X>S+ 0 0 80 -4,-2.2 5,-2.9 3,-0.2 4,-0.6 0.949 119.8 41.4 -64.6 -51.4 32.7 -2.8 -21.7 77 81 A E H <5S+ 0 0 13 -4,-3.1 -2,-0.2 3,-0.2 -3,-0.2 0.899 127.6 27.5 -66.0 -44.8 30.5 -0.9 -24.2 78 82 A L H <5S+ 0 0 10 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.680 131.9 28.1 -96.8 -18.3 27.1 -2.1 -23.1 79 83 A F H <5S+ 0 0 9 -4,-1.8 -3,-0.2 -5,-0.4 -2,-0.1 0.755 128.9 29.3-111.9 -33.5 27.5 -3.0 -19.4 80 84 A I T < S- 0 0 37 -3,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.241 83.3-111.6 -66.1 159.2 18.1 -3.1 -22.9 87 91 A E H > S+ 0 0 28 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.894 116.9 47.9 -58.5 -43.3 16.2 -6.3 -23.0 88 92 A A H > S+ 0 0 6 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.901 114.5 45.3 -67.1 -39.9 19.0 -8.3 -24.5 89 93 A C H > S+ 0 0 2 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.901 111.3 52.9 -68.6 -41.4 21.6 -7.0 -22.0 90 94 A R H X S+ 0 0 87 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.902 105.0 58.3 -57.8 -41.8 19.1 -7.5 -19.1 91 95 A G H X S+ 0 0 0 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.872 100.4 54.3 -57.3 -42.0 18.8 -11.1 -20.4 92 96 A V H X S+ 0 0 4 -4,-1.4 4,-2.2 1,-0.2 -1,-0.2 0.936 109.6 47.9 -59.0 -46.0 22.6 -11.8 -20.0 93 97 A L H X S+ 0 0 44 -4,-1.6 4,-2.7 1,-0.2 5,-0.3 0.912 108.6 53.8 -62.2 -42.7 22.4 -10.7 -16.3 94 98 A T H X S+ 0 0 20 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.897 109.0 49.8 -58.9 -40.5 19.3 -12.9 -15.7 95 99 A C H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 6,-0.2 0.921 110.6 49.8 -63.9 -44.8 21.3 -15.9 -17.1 96 100 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.2 1,-0.2 3,-0.5 0.963 113.4 44.3 -58.7 -53.8 24.2 -15.2 -14.9 97 101 A Q H ><5S+ 0 0 132 -4,-2.7 3,-1.5 1,-0.2 -1,-0.2 0.886 110.4 55.5 -59.8 -40.9 22.2 -14.9 -11.7 98 102 A G H 3<5S+ 0 0 29 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.809 105.0 53.1 -63.0 -29.5 20.1 -18.0 -12.6 99 103 A L T <<5S- 0 0 17 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.2 0.485 125.2-103.3 -83.5 -3.5 23.3 -20.0 -12.9 100 104 A G T < 5S+ 0 0 67 -3,-1.5 -3,-0.2 -4,-0.3 -2,-0.1 0.444 80.2 132.6 96.0 0.4 24.4 -18.8 -9.4 101 105 A L < - 0 0 26 -5,-2.2 -1,-0.3 -6,-0.2 -2,-0.1 -0.411 57.9-118.2 -81.1 162.7 26.9 -16.3 -10.7 102 106 A D >> - 0 0 83 1,-0.1 3,-1.6 5,-0.1 4,-0.6 -0.838 21.4-173.4-113.4 101.9 26.9 -12.8 -9.2 103 107 A P T 34 S+ 0 0 36 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.703 81.4 75.9 -60.1 -19.6 26.2 -9.8 -11.6 104 108 A A T 34 S+ 0 0 77 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.837 93.6 49.1 -63.2 -32.3 27.1 -7.5 -8.7 105 109 A T T <4 S- 0 0 79 -3,-1.6 -1,-0.2 2,-0.1 3,-0.1 0.724 89.0-150.4 -80.2 -21.5 30.8 -8.2 -9.1 106 110 A R < + 0 0 153 -4,-0.6 2,-1.3 -3,-0.4 3,-0.1 0.784 40.3 155.3 55.7 26.9 30.8 -7.5 -12.8 107 111 A D > + 0 0 67 -5,-0.5 4,-2.1 1,-0.2 3,-0.3 -0.664 20.1 176.2 -90.7 87.8 33.7 -10.0 -12.9 108 112 A L H > S+ 0 0 9 -2,-1.3 4,-2.1 1,-0.2 -1,-0.2 0.836 79.3 56.4 -59.2 -35.8 33.6 -11.4 -16.4 109 113 A Q H > S+ 0 0 84 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.906 108.0 47.7 -64.6 -40.9 36.8 -13.5 -15.8 110 114 A V H > S+ 0 0 76 -3,-0.3 4,-1.0 1,-0.2 3,-0.4 0.909 109.9 52.2 -66.7 -40.8 35.1 -15.2 -12.8 111 115 A Y H >X S+ 0 0 1 -4,-2.1 4,-0.9 1,-0.2 3,-0.6 0.908 104.8 56.4 -61.7 -41.8 32.0 -15.9 -14.8 112 116 A R H 3X S+ 0 0 18 -4,-2.1 4,-1.8 1,-0.2 3,-0.3 0.816 97.6 63.7 -58.6 -32.6 34.0 -17.5 -17.6 113 117 A E H 3X S+ 0 0 118 -4,-1.1 4,-0.9 -3,-0.4 -1,-0.2 0.895 95.1 59.9 -59.0 -42.1 35.5 -19.9 -15.0 114 118 A Y H << S+ 0 0 52 -4,-1.0 3,-0.3 -3,-0.6 -1,-0.2 0.878 109.7 41.2 -53.5 -44.0 32.1 -21.5 -14.4 115 119 A F H >< S+ 0 0 6 -4,-0.9 3,-1.5 -3,-0.3 -1,-0.2 0.832 103.9 63.9 -77.4 -35.3 31.6 -22.5 -18.0 116 120 A A H 3< S+ 0 0 85 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.702 99.1 56.1 -65.0 -19.4 35.2 -23.8 -18.7 117 121 A K T 3< S+ 0 0 152 -4,-0.9 2,-0.3 -3,-0.3 -1,-0.3 0.252 99.1 71.8 -99.0 14.9 34.8 -26.6 -16.1 118 122 A K S < S- 0 0 41 -3,-1.5 2,-0.2 4,-0.0 3,-0.0 -0.853 72.0-125.9-126.9 162.2 31.7 -28.2 -17.6 119 123 A T > - 0 0 63 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.634 31.3-111.1-100.1 163.4 30.7 -30.3 -20.6 120 124 A S H > S+ 0 0 27 1,-0.2 4,-2.4 -2,-0.2 5,-0.2 0.925 119.4 54.0 -60.1 -43.6 28.0 -29.4 -23.0 121 125 A E H > S+ 0 0 90 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.874 109.9 48.0 -57.6 -39.7 25.9 -32.3 -21.8 122 126 A E H > S+ 0 0 92 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.899 111.1 48.9 -69.0 -42.2 26.2 -31.1 -18.2 123 127 A Q H X S+ 0 0 0 -4,-2.3 4,-3.1 2,-0.2 5,-0.2 0.850 108.3 55.1 -67.2 -33.6 25.3 -27.5 -19.1 124 128 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 5,-0.3 0.928 109.4 46.5 -64.8 -43.6 22.3 -28.8 -21.0 125 129 A D H X S+ 0 0 90 -4,-1.7 4,-1.5 -5,-0.2 -2,-0.2 0.926 115.1 48.1 -62.2 -44.3 21.1 -30.6 -17.9 126 130 A T H X S+ 0 0 40 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.959 114.6 43.1 -60.6 -54.9 21.7 -27.6 -15.8 127 131 A V H X S+ 0 0 0 -4,-3.1 4,-3.4 1,-0.2 5,-0.3 0.915 112.4 50.2 -61.3 -48.4 20.0 -25.1 -18.0 128 132 A L H X>S+ 0 0 10 -4,-2.4 5,-1.9 -5,-0.2 4,-0.6 0.855 113.1 49.0 -61.4 -32.5 16.9 -27.1 -18.9 129 133 A Q H <5S+ 0 0 133 -4,-1.5 3,-0.4 -5,-0.3 -2,-0.2 0.948 114.6 43.8 -69.9 -48.6 16.4 -27.8 -15.1 130 134 A L H <5S+ 0 0 70 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.914 119.9 41.2 -62.0 -44.7 16.8 -24.1 -14.3 131 135 A A H <5S- 0 0 9 -4,-3.4 -1,-0.2 -5,-0.2 -2,-0.2 0.528 104.3-132.0 -81.5 -6.2 14.6 -22.9 -17.1 132 136 A N T <5 + 0 0 44 -4,-0.6 -114,-3.1 -3,-0.4 2,-0.6 0.914 50.1 156.7 53.0 47.1 12.2 -25.7 -16.4 133 137 A V E < +a 18 0A 7 -5,-1.9 -1,-0.2 -116,-0.2 -114,-0.2 -0.921 21.7 177.2-105.5 118.8 12.1 -26.6 -20.1 134 138 A S E + 0 0 41 -116,-1.9 2,-0.4 -2,-0.6 -115,-0.2 0.780 69.0 29.5 -90.8 -31.2 11.1 -30.2 -20.8 135 139 A D E -a 19 0A 36 -117,-1.8 -115,-3.2 -7,-0.1 2,-0.4 -0.995 60.8-166.3-138.0 134.5 11.1 -30.1 -24.6 136 140 A V E -ab 20 161A 0 24,-2.9 26,-3.3 -2,-0.4 2,-0.6 -0.959 11.6-149.6-119.0 132.1 13.1 -28.1 -27.1 137 141 A V E - 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0 0 15 -4,-2.8 19,-0.0 1,-0.1 18,-0.0 -0.209 57.8-148.3 -65.4 148.8 4.7 -31.4 -88.0 466 60 B D + 0 0 166 2,-0.1 2,-0.3 -3,-0.0 -1,-0.1 0.469 69.1 111.6 -90.6 -5.1 3.4 -34.2 -85.8 467 61 B V S S- 0 0 39 1,-0.1 -2,-0.1 2,-0.1 -3,-0.1 -0.549 74.7-119.4 -71.3 129.3 7.1 -34.7 -84.8 468 62 B S > - 0 0 58 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.276 17.0-117.1 -67.5 157.0 7.5 -33.8 -81.1 469 63 B I H > S+ 0 0 14 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.857 116.8 53.5 -63.2 -34.8 10.0 -31.0 -80.3 470 64 B E H > S+ 0 0 125 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.936 108.6 47.9 -64.3 -47.8 12.1 -33.5 -78.3 471 65 B A H > S+ 0 0 41 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.864 109.8 55.3 -60.9 -36.2 12.3 -35.9 -81.3 472 66 B F H >< S+ 0 0 0 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.941 106.9 47.4 -63.3 -48.3 13.2 -32.9 -83.4 473 67 B W H 3< S+ 0 0 115 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.711 109.7 56.4 -66.7 -18.9 16.2 -31.9 -81.2 474 68 B A H 3< S+ 0 0 82 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.720 89.9 92.2 -84.3 -23.1 17.2 -35.6 -81.3 475 69 B M S << S- 0 0 54 -4,-1.1 2,-0.1 -3,-0.8 -3,-0.0 -0.223 86.1-105.1 -66.8 161.7 17.4 -35.8 -85.1 476 70 B S > - 0 0 55 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.395 35.5-104.7 -79.5 166.4 20.7 -35.1 -86.9 477 71 B K H > S+ 0 0 77 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.838 123.4 55.9 -63.2 -29.7 20.9 -31.7 -88.6 478 72 B R H > S+ 0 0 120 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.920 109.6 44.6 -66.5 -43.9 20.5 -33.5 -91.9 479 73 B E H > S+ 0 0 98 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.874 112.0 51.3 -68.6 -39.6 17.2 -35.1 -90.7 480 74 B Q H X S+ 0 0 12 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.944 111.1 49.2 -62.2 -46.2 15.9 -31.8 -89.3 481 75 B A H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.874 110.8 49.5 -60.6 -40.3 16.6 -30.1 -92.6 482 76 B D H X S+ 0 0 55 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.883 111.6 49.6 -66.8 -39.0 14.8 -32.8 -94.5 483 77 B L H X S+ 0 0 24 -4,-2.3 4,-3.1 2,-0.2 5,-0.3 0.952 112.5 45.9 -64.4 -49.6 11.8 -32.6 -92.2 484 78 B I H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.5 0.873 112.4 51.6 -61.7 -37.9 11.6 -28.8 -92.5 485 79 B W H X>S+ 0 0 18 -4,-2.1 4,-1.8 -5,-0.2 5,-1.4 0.937 114.7 42.9 -64.4 -46.2 12.0 -29.0 -96.3 486 80 B E H X>S+ 0 0 82 -4,-2.3 5,-2.9 3,-0.2 4,-0.5 0.946 119.7 41.4 -64.4 -51.3 9.2 -31.5 -96.6 487 81 B E H <5S+ 0 0 12 -4,-3.1 -2,-0.2 3,-0.2 -3,-0.2 0.901 127.6 27.4 -66.2 -45.6 6.8 -29.8 -94.1 488 82 B L H <5S+ 0 0 10 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.688 131.8 28.5 -95.8 -19.3 7.3 -26.2 -95.2 489 83 B F H <5S+ 0 0 9 -4,-1.8 -3,-0.2 -5,-0.5 -2,-0.1 0.767 128.8 29.0-110.4 -34.4 8.3 -26.4 -98.9 490 84 B I T < S- 0 0 37 -3,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.264 83.6-111.2 -67.0 159.3 6.6 -17.2 -95.4 497 91 B E H > S+ 0 0 28 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.888 116.9 48.0 -58.0 -43.0 9.4 -14.6 -95.3 498 92 B A H > S+ 0 0 5 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.891 114.4 45.3 -67.3 -40.6 11.9 -17.0 -93.9 499 93 B C H > S+ 0 0 2 2,-0.2 4,-1.6 1,-0.2 3,-0.2 0.905 111.3 53.0 -68.6 -41.8 11.1 -19.8 -96.4 500 94 B R H X S+ 0 0 88 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.907 105.2 58.0 -57.5 -41.2 11.2 -17.3 -99.2 501 95 B G H X S+ 0 0 0 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.871 100.4 54.3 -58.1 -41.7 14.6 -16.3 -97.9 502 96 B V H X S+ 0 0 4 -4,-1.3 4,-2.2 -3,-0.2 -1,-0.2 0.935 109.6 47.9 -59.2 -46.3 16.0 -19.8 -98.3 503 97 B L H X S+ 0 0 47 -4,-1.6 4,-2.7 1,-0.2 5,-0.3 0.906 108.6 54.0 -61.6 -42.4 14.9 -19.9 -102.0 504 98 B T H X S+ 0 0 20 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.888 108.8 49.9 -59.6 -39.2 16.5 -16.5 -102.6 505 99 B C H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 6,-0.2 0.925 110.5 49.7 -65.0 -45.5 19.8 -17.8 -101.2 506 100 B L H ><>S+ 0 0 0 -4,-2.2 5,-2.3 1,-0.2 3,-0.6 0.960 113.5 44.4 -58.0 -53.9 19.7 -20.9 -103.4 507 101 B Q H ><5S+ 0 0 132 -4,-2.7 3,-1.4 1,-0.2 -1,-0.2 0.880 110.4 55.6 -59.4 -40.7 19.0 -18.9 -106.6 508 102 B G H 3<5S+ 0 0 29 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.807 105.1 52.9 -63.6 -29.4 21.6 -16.3 -105.7 509 103 B L T <<5S- 0 0 15 -4,-1.5 -1,-0.3 -3,-0.6 -2,-0.2 0.489 125.3-103.1 -83.6 -3.7 24.2 -19.0 -105.4 510 104 B G T < 5S+ 0 0 66 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.441 80.3 132.7 96.2 0.1 23.3 -20.2 -108.8 511 105 B L < - 0 0 26 -5,-2.3 -1,-0.3 -6,-0.2 -2,-0.1 -0.407 57.8-118.5 -80.3 162.8 21.3 -23.2 -107.6 512 106 B D >> - 0 0 87 1,-0.1 3,-1.6 5,-0.1 4,-0.6 -0.844 21.2-173.3-113.6 102.4 17.9 -23.9 -109.1 513 107 B P T 34 S+ 0 0 35 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.697 81.4 76.1 -60.4 -19.2 14.8 -23.8 -106.7 514 108 B A T 34 S+ 0 0 80 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.838 93.4 49.0 -63.3 -32.8 12.7 -25.1 -109.6 515 109 B T T <4 S- 0 0 80 -3,-1.6 -1,-0.2 2,-0.1 3,-0.1 0.718 89.0-150.4 -79.7 -21.9 14.1 -28.6 -109.2 516 110 B R < + 0 0 152 -4,-0.6 2,-1.3 -3,-0.4 3,-0.1 0.785 40.4 155.1 55.4 27.3 13.5 -28.8 -105.5 517 111 B D > + 0 0 65 -5,-0.5 4,-2.0 1,-0.2 3,-0.3 -0.669 20.0 176.1 -90.8 87.3 16.5 -31.1 -105.4 518 112 B L H > S+ 0 0 10 -2,-1.3 4,-2.1 1,-0.2 -1,-0.2 0.835 79.2 56.6 -59.0 -35.8 17.8 -30.8 -101.9 519 113 B Q H > S+ 0 0 87 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.899 107.9 47.7 -65.0 -39.5 20.5 -33.4 -102.5 520 114 B V H > S+ 0 0 76 -3,-0.3 4,-1.0 1,-0.2 3,-0.4 0.908 109.8 52.3 -67.9 -40.7 21.8 -31.5 -105.4 521 115 B Y H >X S+ 0 0 2 -4,-2.0 4,-0.9 1,-0.2 3,-0.6 0.905 104.8 56.4 -61.4 -41.4 21.9 -28.2 -103.5 522 116 B R H 3X S+ 0 0 17 -4,-2.1 4,-1.8 1,-0.2 3,-0.3 0.820 97.6 63.6 -59.6 -32.4 23.9 -29.9 -100.7 523 117 B E H 3X S+ 0 0 118 -4,-1.1 4,-0.9 -3,-0.4 -1,-0.2 0.899 95.1 59.9 -59.0 -42.5 26.5 -30.9 -103.2 524 118 B Y H << S+ 0 0 52 -4,-1.0 3,-0.3 -3,-0.6 -1,-0.2 0.877 109.8 41.1 -52.9 -44.4 27.4 -27.3 -103.9 525 119 B F H >< S+ 0 0 5 -4,-0.9 3,-1.5 -3,-0.3 -1,-0.2 0.830 103.8 64.2 -77.0 -35.6 28.3 -26.6 -100.2 526 120 B A H 3< S+ 0 0 89 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.696 99.1 55.9 -64.3 -19.2 30.2 -29.9 -99.5 527 121 B K T 3< S+ 0 0 155 -4,-0.9 2,-0.3 -3,-0.3 -1,-0.3 0.234 99.1 72.0-100.0 15.5 32.9 -29.0 -102.1 528 122 B K S < S- 0 0 40 -3,-1.5 2,-0.2 4,-0.0 3,-0.0 -0.856 71.8-126.2-127.3 162.0 33.9 -25.6 -100.6 529 123 B T > - 0 0 65 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.639 31.4-111.1-100.3 163.5 35.8 -24.2 -97.6 530 124 B S H > S+ 0 0 23 1,-0.2 4,-2.4 -2,-0.2 5,-0.2 0.926 119.4 54.1 -60.3 -43.7 34.3 -21.7 -95.2 531 125 B E H > S+ 0 0 92 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.873 109.9 47.9 -57.5 -39.3 36.8 -19.1 -96.4 532 126 B E H > S+ 0 0 92 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.901 111.0 49.2 -69.3 -42.5 35.7 -19.6 -100.0 533 127 B Q H X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.2 5,-0.2 0.852 108.2 55.2 -66.8 -33.4 32.0 -19.4 -99.1 534 128 B V H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 5,-0.3 0.927 109.3 46.4 -65.0 -43.4 32.6 -16.2 -97.2 535 129 B D H X S+ 0 0 87 -4,-1.7 4,-1.5 -5,-0.2 -2,-0.2 0.925 115.1 48.3 -62.7 -44.0 34.2 -14.7 -100.3 536 130 B T H X S+ 0 0 39 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.958 114.7 42.8 -60.4 -54.9 31.3 -15.9 -102.5 537 131 B V H X S+ 0 0 0 -4,-3.1 4,-3.4 1,-0.2 5,-0.3 0.919 112.5 50.3 -61.4 -49.2 28.5 -14.7 -100.2 538 132 B L H X>S+ 0 0 10 -4,-2.4 5,-2.0 -5,-0.2 4,-0.5 0.850 113.2 48.9 -60.4 -32.5 29.9 -11.3 -99.4 539 133 B Q H <5S+ 0 0 133 -4,-1.5 3,-0.4 -5,-0.3 -2,-0.2 0.943 114.6 43.9 -71.0 -48.0 30.5 -10.7 -103.1 540 134 B L H <5S+ 0 0 69 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.915 119.9 41.2 -62.2 -45.1 27.0 -11.8 -104.0 541 135 B A H <5S- 0 0 10 -4,-3.4 -1,-0.2 -5,-0.2 -2,-0.2 0.527 104.5-132.0 -81.1 -6.1 25.4 -9.8 -101.2 542 136 B N T <5 + 0 0 48 -4,-0.5 -114,-2.8 -3,-0.4 2,-0.6 0.915 50.1 156.8 53.1 47.5 27.7 -6.9 -101.9 543 137 B V E < +k 428 0F 7 -5,-2.0 -1,-0.2 -116,-0.2 -114,-0.2 -0.920 21.8 177.3-106.3 118.8 28.5 -6.7 -98.2 544 138 B S E + 0 0 43 -116,-1.7 2,-0.4 -2,-0.6 -115,-0.2 0.782 69.0 29.3 -90.5 -31.4 31.8 -5.0 -97.4 545 139 B D E -k 429 0F 37 -117,-1.7 -115,-3.0 -7,-0.1 2,-0.4 -0.996 60.8-166.3-137.9 134.4 31.7 -5.0 -93.6 546 140 B V E -kl 430 571F 1 24,-2.9 26,-2.9 -2,-0.4 2,-0.6 -0.963 11.7-149.2-119.2 131.6 30.1 -7.4 -91.1 547 141 B V E - 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