==== 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 3HK5 . 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 . 820 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35201.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 599 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 8.0 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 . 50 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 348 42.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 27 3.3 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 4 4 4 0 7 1 2 2 0 0 2 0 0 0 0 0 0 1 1 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 0 107 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 171.5 -8.4 -12.1 -3.0 2 6 A R H > + 0 0 81 1,-0.2 4,-3.0 2,-0.2 5,-0.1 0.859 360.0 53.7 -71.7 -35.9 -6.0 -11.0 -5.8 3 7 A E H > S+ 0 0 117 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.823 107.2 50.5 -70.4 -29.4 -2.9 -11.8 -3.8 4 8 A V H > S+ 0 0 75 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.919 114.8 44.6 -70.6 -43.0 -4.0 -15.4 -3.1 5 9 A L H X S+ 0 0 7 -4,-1.6 4,-2.7 1,-0.2 5,-0.2 0.920 109.0 57.8 -64.0 -44.9 -4.7 -15.8 -6.8 6 10 A A H X S+ 0 0 2 -4,-3.0 4,-3.0 1,-0.2 5,-0.2 0.902 106.2 48.2 -52.9 -47.9 -1.4 -14.2 -7.7 7 11 A E H X S+ 0 0 98 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.881 112.2 48.6 -63.3 -39.7 0.6 -16.7 -5.7 8 12 A K H X S+ 0 0 68 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.897 114.2 46.1 -67.4 -41.1 -1.3 -19.7 -7.3 9 13 A V H X S+ 0 0 0 -4,-2.7 4,-3.0 2,-0.2 5,-0.2 0.950 114.4 46.9 -66.8 -48.5 -0.8 -18.3 -10.8 10 14 A K H X S+ 0 0 70 -4,-3.0 4,-2.7 -5,-0.2 5,-0.2 0.905 114.1 48.6 -60.2 -42.2 2.8 -17.5 -10.3 11 15 A N H X S+ 0 0 79 -4,-2.4 4,-2.4 -5,-0.2 5,-0.2 0.948 113.1 46.6 -62.8 -49.1 3.4 -20.9 -8.7 12 16 A A H X S+ 0 0 8 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.922 114.8 47.4 -59.4 -45.9 1.6 -22.7 -11.6 13 17 A V H < S+ 0 0 0 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.928 114.0 46.0 -62.7 -46.1 3.5 -20.7 -14.2 14 18 A N H < S+ 0 0 91 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.861 116.8 44.1 -67.5 -35.0 6.9 -21.2 -12.6 15 19 A N H < S+ 0 0 115 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.682 85.8 106.5 -84.4 -19.0 6.4 -25.0 -12.1 16 20 A Q S < S- 0 0 35 -4,-1.6 2,-0.2 -5,-0.2 -4,-0.0 -0.463 75.0-126.0 -65.4 118.1 4.8 -25.7 -15.5 17 21 A P - 0 0 54 0, 0.0 2,-0.3 0, 0.0 116,-0.2 -0.463 30.5-130.9 -65.2 134.4 7.5 -27.6 -17.6 18 22 A V E -a 133 0A 0 114,-3.0 117,-1.8 113,-0.2 116,-1.8 -0.695 15.9-156.4 -97.7 139.4 7.9 -25.7 -20.9 19 23 A T E -a 135 0A 4 381,-2.1 2,-1.1 -2,-0.3 117,-0.2 -0.960 16.8-153.7-107.1 110.6 7.9 -27.0 -24.4 20 24 A D E -a 136 0A 0 115,-3.2 117,-2.5 -2,-0.7 3,-0.1 -0.767 8.8-167.8 -86.3 98.9 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 0.400 68.8 32.2 -77.3 6.0 8.4 -24.9 -29.9 22 26 A H S S+ 0 0 2 117,-0.0 329,-2.3 142,-0.0 330,-0.3 -0.726 70.9 133.6-163.0 111.4 11.0 -22.8 -31.8 23 27 A T - 0 0 0 114,-1.5 330,-0.2 328,-0.2 329,-0.0 -0.867 51.6-128.4-143.9 176.1 14.7 -22.4 -31.0 24 28 A H S S+ 0 0 40 328,-3.4 2,-0.2 -2,-0.3 114,-0.1 -0.283 71.1 117.3-123.0 39.4 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 -0.645 50.0-148.3-102.9 164.6 19.5 -25.0 -30.2 26 30 A F - 0 0 19 -2,-0.2 5,-0.1 112,-0.1 -2,-0.1 -0.981 28.5 -91.2-137.9 148.7 20.8 -28.5 -31.0 27 31 A S > - 0 0 0 -2,-0.3 3,-2.3 1,-0.1 4,-0.2 -0.290 44.4-118.6 -52.5 138.2 21.0 -31.8 -29.2 28 32 A P G > S+ 0 0 10 0, 0.0 3,-2.0 0, 0.0 6,-0.2 0.858 112.3 60.2 -48.8 -45.0 24.4 -31.9 -27.4 29 33 A N G 3 S+ 0 0 61 1,-0.3 3,-0.1 127,-0.1 -2,-0.1 0.575 86.7 78.3 -63.7 -10.0 25.5 -35.0 -29.4 30 34 A F G < S- 0 0 20 -3,-2.3 3,-0.3 1,-0.3 -1,-0.3 0.614 99.8-131.5 -75.4 -12.1 25.1 -32.9 -32.6 31 35 A G X - 0 0 27 -3,-2.0 3,-1.4 -4,-0.2 -1,-0.3 -0.689 52.9 -13.4 106.8-155.1 28.4 -31.2 -31.8 32 36 A E T 3 S+ 0 0 159 -2,-0.3 -1,-0.2 1,-0.3 -3,-0.0 0.588 108.6 85.0 -69.2 -13.1 29.7 -27.6 -31.7 33 37 A I T 3 S+ 0 0 48 -3,-0.3 2,-1.0 113,-0.1 -1,-0.3 0.839 72.7 88.5 -59.4 -26.7 26.7 -26.2 -33.5 34 38 A L S < S- 0 0 4 -3,-1.4 2,-0.3 -6,-0.2 -9,-0.1 -0.608 76.0-156.5 -72.7 105.9 25.2 -26.2 -30.0 35 39 A L B +c 354 0B 68 -2,-1.0 320,-2.8 318,-0.5 2,-0.3 -0.655 26.4 147.4 -89.0 141.3 26.4 -22.8 -28.7 36 40 A W + 0 0 31 -2,-0.3 2,-0.2 318,-0.2 3,-0.1 -0.943 17.9 92.0-165.5 153.4 26.7 -22.0 -25.0 37 41 A D S > S- 0 0 45 -2,-0.3 4,-2.3 2,-0.1 319,-0.1 -0.441 76.1 -97.5 133.1 156.4 29.0 -19.9 -22.8 38 42 A I H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.779 127.7 57.4 -72.4 -26.1 28.9 -16.3 -21.4 39 43 A D H > S+ 0 0 24 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.908 108.4 44.5 -68.4 -40.6 31.1 -15.5 -24.4 40 44 A E H 4 S+ 0 0 29 2,-0.2 4,-0.2 1,-0.2 -2,-0.2 0.899 111.4 54.1 -68.5 -41.4 28.4 -16.9 -26.7 41 45 A L H >< S+ 0 0 3 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.902 111.2 45.2 -59.0 -42.4 25.7 -15.1 -24.8 42 46 A L H 3< S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.759 111.5 51.4 -75.4 -24.6 27.5 -11.8 -25.2 43 47 A T T 3< S+ 0 0 14 -4,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.278 75.9 135.3 -96.4 11.5 28.2 -12.2 -28.9 44 48 A Y X> - 0 0 10 -3,-0.9 3,-1.5 -4,-0.2 4,-1.3 -0.329 69.1-117.9 -52.9 138.4 24.5 -13.0 -29.6 45 49 A H H 3> S+ 0 0 21 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.780 111.7 67.7 -59.9 -24.4 23.8 -11.0 -32.7 46 50 A Y H 3> S+ 0 0 40 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.883 106.3 42.0 -60.1 -36.7 21.2 -8.9 -30.9 47 51 A L H <> S+ 0 0 1 -3,-1.5 4,-2.9 2,-0.2 -1,-0.2 0.745 106.7 61.6 -82.1 -24.8 24.1 -7.4 -28.8 48 52 A V H X S+ 0 0 2 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.957 106.4 46.3 -64.0 -47.1 26.3 -7.1 -31.9 49 53 A A H < S+ 0 0 36 -4,-2.2 4,-0.5 1,-0.2 -2,-0.2 0.925 114.5 49.1 -59.4 -43.9 23.8 -4.7 -33.4 50 54 A E H >< S+ 0 0 55 -4,-1.3 3,-1.1 -5,-0.2 4,-0.3 0.899 109.2 49.6 -65.5 -40.9 23.5 -2.9 -30.1 51 55 A V H >X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 3,-1.9 0.864 101.3 64.3 -69.0 -31.9 27.2 -2.5 -29.6 52 56 A M T 3< S+ 0 0 56 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.682 93.9 62.0 -65.6 -14.0 27.7 -1.1 -33.1 53 57 A R T <4 S+ 0 0 210 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.644 119.3 24.8 -82.9 -13.3 25.6 1.9 -32.1 54 58 A W T <4 S+ 0 0 136 -3,-1.9 -2,-0.2 -4,-0.3 -3,-0.1 0.784 100.4 83.6-115.0 -49.0 28.2 2.8 -29.5 55 59 A T < - 0 0 14 -4,-2.6 19,-0.0 1,-0.1 18,-0.0 -0.229 58.5-146.4 -67.5 150.6 31.7 1.5 -30.2 56 60 A D + 0 0 169 2,-0.1 2,-0.3 -3,-0.0 -1,-0.1 0.471 68.8 112.1 -91.7 -3.6 34.2 3.2 -32.5 57 61 A V S S- 0 0 39 1,-0.1 -2,-0.1 2,-0.1 -3,-0.1 -0.553 74.6-118.2 -71.7 129.2 35.5 -0.2 -33.6 58 62 A S > - 0 0 56 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.223 17.9-117.1 -64.5 157.9 34.6 -0.9 -37.2 59 63 A I H > S+ 0 0 15 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.876 117.2 53.9 -65.1 -35.0 32.4 -3.8 -38.0 60 64 A E H > S+ 0 0 126 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.948 108.1 47.9 -62.0 -50.0 35.3 -5.4 -40.0 61 65 A A H > S+ 0 0 39 1,-0.2 4,-0.9 2,-0.2 3,-0.4 0.900 110.2 54.4 -57.6 -41.2 37.6 -5.1 -37.0 62 66 A F H >< S+ 0 0 1 -4,-2.2 3,-0.9 1,-0.2 -1,-0.2 0.921 107.7 47.5 -60.0 -46.6 34.9 -6.6 -34.8 63 67 A W H 3< S+ 0 0 120 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.710 109.6 56.4 -69.1 -17.8 34.5 -9.7 -37.1 64 68 A A H 3< S+ 0 0 84 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.633 90.5 93.1 -87.0 -15.6 38.3 -10.0 -37.0 65 69 A M S << S- 0 0 54 -3,-0.9 2,-0.1 -4,-0.9 -3,-0.0 -0.308 85.0-105.1 -73.9 162.1 38.4 -10.2 -33.2 66 70 A S > - 0 0 52 1,-0.1 4,-2.6 -2,-0.0 5,-0.2 -0.396 35.0-106.3 -78.6 165.0 38.4 -13.5 -31.3 67 71 A K H > S+ 0 0 78 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.839 123.3 55.6 -63.5 -29.5 35.1 -14.4 -29.6 68 72 A R H > S+ 0 0 119 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.918 110.1 44.3 -66.8 -43.4 36.8 -13.6 -26.3 69 73 A E H > S+ 0 0 103 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.881 111.6 52.4 -70.0 -38.8 37.7 -10.1 -27.5 70 74 A Q H X S+ 0 0 11 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.945 111.2 48.2 -61.5 -45.4 34.2 -9.5 -29.0 71 75 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.881 110.8 50.5 -61.9 -41.0 32.7 -10.5 -25.7 72 76 A D H X S+ 0 0 55 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.903 111.4 48.7 -64.3 -42.5 35.1 -8.2 -23.8 73 77 A L H X S+ 0 0 25 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.941 112.7 46.8 -62.5 -48.8 34.2 -5.3 -26.1 74 78 A I H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.4 0.871 112.2 50.6 -62.8 -37.7 30.4 -5.8 -25.8 75 79 A W H X>S+ 0 0 21 -4,-2.2 4,-1.9 -5,-0.2 5,-1.4 0.948 115.0 43.1 -65.4 -47.1 30.7 -6.2 -22.0 76 80 A E H X>S+ 0 0 80 -4,-2.4 5,-2.9 3,-0.2 4,-0.5 0.947 120.2 40.9 -63.4 -50.4 32.7 -2.9 -21.7 77 81 A E H <5S+ 0 0 11 -4,-3.1 -2,-0.2 3,-0.2 -3,-0.2 0.901 127.9 27.4 -67.4 -44.8 30.5 -0.9 -24.2 78 82 A L H <5S+ 0 0 11 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.647 132.5 28.0 -97.0 -16.1 27.1 -2.1 -23.2 79 83 A F H <5S+ 0 0 9 -4,-1.9 -3,-0.2 -5,-0.4 -2,-0.1 0.726 129.1 29.5-114.2 -33.7 27.4 -3.0 -19.5 80 84 A I T < S- 0 0 37 -3,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.188 84.4-110.2 -63.0 159.5 18.1 -3.1 -23.0 87 91 A E H > S+ 0 0 28 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.898 117.3 48.0 -58.2 -44.4 16.1 -6.3 -23.0 88 92 A A H > S+ 0 0 5 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.898 114.1 45.8 -66.2 -40.2 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 0.899 111.3 52.6 -68.4 -39.9 21.5 -7.0 -22.0 90 94 A R H X S+ 0 0 85 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.902 105.0 58.3 -59.8 -40.2 19.1 -7.6 -19.2 91 95 A G H X S+ 0 0 0 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.886 100.7 54.2 -57.9 -42.8 18.8 -11.1 -20.5 92 96 A V H X S+ 0 0 4 -4,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.951 109.5 47.6 -57.9 -49.4 22.5 -11.8 -20.1 93 97 A L H X S+ 0 0 44 -4,-1.6 4,-2.6 1,-0.2 5,-0.3 0.905 109.0 54.1 -59.3 -41.9 22.4 -10.7 -16.4 94 98 A T H X S+ 0 0 19 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.906 108.3 50.1 -59.7 -41.6 19.3 -12.9 -15.8 95 99 A C H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 6,-0.2 0.908 110.5 50.1 -62.9 -43.5 21.2 -15.9 -17.2 96 100 A L H ><>S+ 0 0 0 -4,-2.1 5,-2.1 2,-0.2 3,-0.6 0.979 113.1 44.3 -58.8 -58.0 24.2 -15.2 -14.9 97 101 A Q H ><5S+ 0 0 131 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.888 111.0 55.2 -54.3 -43.3 22.2 -14.9 -11.8 98 102 A G H 3<5S+ 0 0 29 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.847 105.2 52.9 -60.6 -34.0 20.1 -18.0 -12.7 99 103 A L T <<5S- 0 0 16 -4,-1.7 -1,-0.3 -3,-0.6 -2,-0.2 0.508 125.3-103.6 -79.4 -4.7 23.3 -20.0 -13.0 100 104 A G T < 5S+ 0 0 65 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.403 80.0 132.3 97.8 -2.8 24.4 -18.9 -9.5 101 105 A L < - 0 0 24 -5,-2.1 -1,-0.3 -6,-0.2 3,-0.1 -0.366 58.3-117.9 -78.1 162.7 26.9 -16.3 -10.7 102 106 A D >> - 0 0 85 1,-0.1 3,-1.7 5,-0.1 4,-0.6 -0.829 20.9-172.6-114.1 101.1 26.9 -12.8 -9.2 103 107 A P T 34 S+ 0 0 34 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.696 82.0 75.8 -57.8 -19.9 26.2 -9.9 -11.6 104 108 A A T 34 S+ 0 0 77 1,-0.2 -2,-0.0 2,-0.1 -3,-0.0 0.857 93.6 48.8 -63.0 -35.0 27.1 -7.6 -8.7 105 109 A T T <4 S- 0 0 80 -3,-1.7 -1,-0.2 2,-0.1 3,-0.1 0.709 88.8-151.3 -78.3 -20.2 30.8 -8.3 -9.1 106 110 A R < + 0 0 155 -4,-0.6 2,-1.2 -3,-0.5 3,-0.1 0.787 40.5 154.2 53.1 27.3 30.7 -7.6 -12.8 107 111 A D > + 0 0 65 -5,-0.5 4,-2.1 1,-0.2 3,-0.2 -0.691 21.1 176.5 -92.1 90.4 33.6 -10.0 -12.9 108 112 A L H > S+ 0 0 9 -2,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.835 79.1 57.2 -61.2 -35.1 33.5 -11.5 -16.4 109 113 A Q H > S+ 0 0 88 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.902 107.9 47.1 -64.5 -40.6 36.7 -13.6 -15.8 110 114 A V H > S+ 0 0 77 -3,-0.2 4,-1.0 1,-0.2 3,-0.3 0.910 110.3 52.9 -66.9 -40.8 35.1 -15.3 -12.8 111 115 A Y H >X S+ 0 0 1 -4,-2.1 4,-0.9 1,-0.2 3,-0.6 0.912 104.8 55.3 -60.8 -42.9 32.0 -16.0 -14.8 112 116 A R H 3X S+ 0 0 15 -4,-2.3 4,-1.9 1,-0.2 3,-0.5 0.844 97.4 64.5 -58.3 -35.7 34.0 -17.6 -17.6 113 117 A E H 3X S+ 0 0 119 -4,-1.3 4,-0.8 -3,-0.3 -1,-0.2 0.900 95.7 59.0 -55.1 -42.3 35.5 -20.0 -15.0 114 118 A Y H << S+ 0 0 55 -4,-1.0 3,-0.4 -3,-0.6 -1,-0.2 0.874 110.2 40.8 -54.9 -43.1 32.0 -21.5 -14.4 115 119 A F H >< S+ 0 0 2 -4,-0.9 3,-1.5 -3,-0.5 -1,-0.2 0.833 103.6 64.5 -78.2 -34.8 31.6 -22.5 -18.1 116 120 A A H 3< S+ 0 0 88 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.644 99.6 54.6 -66.8 -14.3 35.1 -23.8 -18.9 117 121 A K T 3< S+ 0 0 152 -4,-0.8 2,-0.3 -3,-0.4 -1,-0.3 0.286 98.6 74.1-104.1 12.3 34.8 -26.7 -16.4 118 122 A K S < S- 0 0 40 -3,-1.5 2,-0.2 4,-0.0 3,-0.0 -0.786 70.7-126.7-121.3 164.9 31.6 -28.2 -17.7 119 123 A T > - 0 0 64 -2,-0.3 4,-2.7 1,-0.1 5,-0.3 -0.661 30.2-108.5-105.1 164.4 30.6 -30.3 -20.7 120 124 A S H > S+ 0 0 20 1,-0.2 4,-2.6 -2,-0.2 5,-0.2 0.949 121.0 50.8 -53.5 -53.3 27.8 -29.6 -23.2 121 125 A E H > S+ 0 0 94 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.876 111.7 48.3 -53.4 -42.3 25.7 -32.5 -21.8 122 126 A E H > S+ 0 0 92 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.920 111.7 47.3 -67.5 -45.7 26.2 -31.1 -18.2 123 127 A Q H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 5,-0.2 0.849 110.3 54.3 -65.9 -33.2 25.3 -27.5 -19.1 124 128 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.3 5,-0.3 0.945 109.4 47.1 -65.2 -46.9 22.2 -28.8 -21.0 125 129 A D H X S+ 0 0 89 -4,-2.1 4,-1.5 -5,-0.2 -2,-0.2 0.937 115.1 48.0 -57.8 -45.5 21.0 -30.7 -17.9 126 130 A T H X S+ 0 0 39 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.949 114.4 43.3 -60.3 -53.7 21.7 -27.6 -15.8 127 131 A V H X S+ 0 0 0 -4,-3.1 4,-3.6 1,-0.2 5,-0.3 0.914 112.5 49.6 -62.8 -47.4 19.9 -25.1 -18.1 128 132 A L H X>S+ 0 0 10 -4,-2.5 5,-1.8 -5,-0.2 4,-0.7 0.839 113.0 50.0 -62.9 -30.6 16.8 -27.1 -18.9 129 133 A Q H <5S+ 0 0 137 -4,-1.5 3,-0.4 -5,-0.3 -2,-0.2 0.955 114.9 42.7 -69.9 -49.4 16.5 -27.8 -15.1 130 134 A L H <5S+ 0 0 69 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.915 120.0 41.6 -61.9 -45.4 16.8 -24.1 -14.3 131 135 A A H <5S- 0 0 8 -4,-3.6 -1,-0.2 -5,-0.2 -2,-0.2 0.580 103.6-133.3 -79.7 -8.1 14.6 -22.9 -17.2 132 136 A N T <5 + 0 0 47 -4,-0.7 -114,-3.0 -3,-0.4 2,-0.6 0.923 49.0 158.0 54.0 46.8 12.2 -25.8 -16.4 133 137 A V E < +a 18 0A 6 -5,-1.8 -1,-0.2 -116,-0.2 -114,-0.2 -0.917 22.8 179.4-105.1 117.7 12.1 -26.6 -20.1 134 138 A S E + 0 0 42 -116,-1.8 2,-0.4 -2,-0.6 -115,-0.2 0.823 69.5 27.6 -85.5 -35.2 11.0 -30.2 -20.8 135 139 A D E -a 19 0A 35 -117,-1.8 -115,-3.2 -7,-0.1 2,-0.4 -0.993 60.7-163.9-136.5 136.7 11.1 -30.1 -24.6 136 140 A V E -ab 20 161A 0 24,-3.0 26,-3.3 -2,-0.4 2,-0.6 -0.963 11.3-149.8-118.9 128.8 13.1 -28.1 -27.1 137 141 A V E - 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0 0 9 -3,-0.9 3,-1.5 -4,-0.3 4,-1.3 -0.322 69.0-118.3 -52.9 137.8 17.4 -21.6 -88.7 456 49 B H H 3> S+ 0 0 21 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.788 111.7 67.9 -59.3 -24.7 15.3 -21.2 -85.5 457 50 B Y H 3> S+ 0 0 38 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.891 106.2 41.7 -59.6 -37.2 12.8 -19.1 -87.4 458 51 B L H <> S+ 0 0 0 -3,-1.5 4,-2.9 2,-0.2 -1,-0.2 0.750 106.7 61.8 -82.0 -24.3 11.9 -22.2 -89.4 459 52 B V H X S+ 0 0 2 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.959 106.3 46.3 -64.1 -47.8 12.0 -24.4 -86.4 460 53 B A H < S+ 0 0 36 -4,-2.2 4,-0.4 1,-0.2 -2,-0.2 0.921 114.4 49.3 -58.8 -43.9 9.1 -22.4 -84.8 461 54 B E H >< S+ 0 0 56 -4,-1.3 3,-1.1 -5,-0.2 4,-0.3 0.898 109.3 49.4 -65.5 -41.2 7.3 -22.5 -88.2 462 55 B V H >X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 3,-1.8 0.856 101.3 64.3 -69.1 -31.7 7.6 -26.3 -88.7 463 56 B M T 3< S+ 0 0 56 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.667 94.0 62.0 -66.2 -12.7 6.4 -26.9 -85.2 464 57 B R T <4 S+ 0 0 212 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.637 119.4 24.6 -84.2 -13.0 3.0 -25.4 -86.2 465 58 B W T <4 S+ 0 0 135 -3,-1.8 -2,-0.2 -4,-0.3 -3,-0.1 0.785 100.6 84.2-115.0 -49.5 2.6 -28.2 -88.8 466 59 B T < - 0 0 15 -4,-2.7 19,-0.0 1,-0.1 18,-0.0 -0.205 58.3-147.0 -66.4 150.2 4.6 -31.3 -88.0 467 60 B D + 0 0 163 2,-0.1 2,-0.3 -3,-0.0 -1,-0.1 0.457 68.7 111.9 -92.3 -2.9 3.4 -34.2 -85.7 468 61 B V S S- 0 0 38 1,-0.1 -2,-0.1 2,-0.1 -3,-0.1 -0.566 74.7-118.3 -73.0 129.1 7.0 -34.8 -84.7 469 62 B S > - 0 0 58 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.220 18.0-117.0 -64.3 158.0 7.4 -33.8 -81.0 470 63 B I H > S+ 0 0 15 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.874 117.2 53.9 -65.1 -34.9 9.9 -31.0 -80.2 471 64 B E H > S+ 0 0 123 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.945 108.1 48.1 -62.3 -49.5 12.0 -33.6 -78.3 472 65 B A H > S+ 0 0 40 1,-0.2 4,-0.9 2,-0.2 3,-0.4 0.903 110.0 54.5 -57.7 -41.2 12.2 -35.9 -81.3 473 66 B F H >< S+ 0 0 1 -4,-2.2 3,-0.9 1,-0.3 -1,-0.2 0.918 107.6 47.4 -59.9 -46.5 13.1 -32.9 -83.4 474 67 B W H 3< S+ 0 0 119 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.706 109.6 56.3 -69.5 -17.6 16.1 -32.0 -81.2 475 68 B A H 3< S+ 0 0 84 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.636 90.6 92.8 -87.0 -16.3 17.1 -35.7 -81.2 476 69 B M S << S- 0 0 53 -3,-0.9 2,-0.1 -4,-0.9 -3,-0.0 -0.300 85.2-105.1 -73.4 162.4 17.3 -35.8 -85.0 477 70 B S > - 0 0 53 1,-0.1 4,-2.5 -2,-0.0 5,-0.2 -0.407 35.0-106.2 -79.6 165.0 20.5 -35.1 -86.9 478 71 B K H > S+ 0 0 78 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.833 123.4 55.3 -63.5 -29.0 20.9 -31.7 -88.6 479 72 B R H > S+ 0 0 121 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.917 110.2 44.6 -67.7 -43.1 20.4 -33.5 -91.9 480 73 B E H > S+ 0 0 101 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.880 111.6 52.1 -69.6 -38.6 17.1 -35.1 -90.7 481 74 B Q H X S+ 0 0 12 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.941 111.1 48.4 -61.9 -45.7 15.9 -31.8 -89.2 482 75 B A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.888 110.6 50.8 -61.8 -41.1 16.5 -30.1 -92.5 483 76 B D H X S+ 0 0 55 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.905 111.2 48.7 -63.7 -42.3 14.7 -32.8 -94.4 484 77 B L H X S+ 0 0 26 -4,-2.4 4,-3.2 1,-0.2 5,-0.3 0.948 112.6 46.9 -62.7 -49.7 11.7 -32.5 -92.1 485 78 B I H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.4 0.866 112.3 50.6 -61.8 -37.0 11.5 -28.8 -92.5 486 79 B W H X>S+ 0 0 20 -4,-2.2 4,-1.9 -5,-0.2 5,-1.5 0.946 115.1 43.2 -66.4 -46.8 11.9 -28.9 -96.2 487 80 B E H <>S+ 0 0 83 -4,-2.4 5,-2.9 3,-0.2 4,-0.5 0.944 120.2 40.8 -63.3 -50.0 9.1 -31.5 -96.5 488 81 B E H <5S+ 0 0 13 -4,-3.2 -2,-0.2 3,-0.2 -3,-0.2 0.896 127.9 27.1 -68.2 -43.9 6.8 -29.8 -94.0 489 82 B L H <5S+ 0 0 10 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.649 132.4 28.5 -97.9 -16.9 7.3 -26.1 -95.1 490 83 B F T <5S+ 0 0 9 -4,-1.9 -3,-0.2 -5,-0.4 -2,-0.1 0.745 129.0 29.3-112.7 -34.8 8.2 -26.3 -98.7 491 84 B I T S- 0 0 38 -3,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.201 84.6-109.9 -63.2 160.5 6.5 -17.1 -95.3 498 91 B E H > S+ 0 0 23 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.893 117.3 48.5 -58.7 -43.7 9.3 -14.6 -95.2 499 92 B A H > S+ 0 0 6 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.892 114.0 45.4 -66.3 -40.2 11.8 -17.0 -93.7 500 93 B C H > S+ 0 0 2 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.899 111.3 53.0 -69.4 -39.6 11.0 -19.8 -96.3 501 94 B R H X S+ 0 0 85 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.904 105.1 57.8 -59.7 -40.1 11.1 -17.3 -99.1 502 95 B G H X S+ 0 0 0 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.882 100.7 54.4 -58.5 -42.1 14.5 -16.3 -97.8 503 96 B V H X S+ 0 0 4 -4,-1.4 4,-2.1 1,-0.2 -1,-0.2 0.948 109.4 47.7 -58.4 -48.7 15.9 -19.8 -98.2 504 97 B L H X S+ 0 0 46 -4,-1.6 4,-2.5 1,-0.2 5,-0.3 0.899 108.8 54.3 -60.1 -41.0 14.8 -19.9 -101.8 505 98 B T H X S+ 0 0 19 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.896 108.1 50.1 -60.9 -39.6 16.4 -16.5 -102.5 506 99 B C H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 6,-0.2 0.908 110.4 50.1 -64.6 -43.1 19.7 -17.8 -101.1 507 100 B L H ><>S+ 0 0 0 -4,-2.1 5,-2.1 2,-0.2 3,-0.6 0.979 113.1 44.3 -59.2 -57.8 19.6 -20.9 -103.3 508 101 B Q H ><5S+ 0 0 129 -4,-2.5 3,-1.6 1,-0.3 -1,-0.2 0.886 111.1 55.3 -54.6 -43.0 18.9 -18.9 -106.5 509 102 B G H 3<5S+ 0 0 30 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.841 105.1 52.8 -61.1 -33.3 21.5 -16.3 -105.6 510 103 B L T <<5S- 0 0 15 -4,-1.7 -1,-0.3 -3,-0.6 -2,-0.2 0.503 125.4-103.5 -80.2 -4.1 24.1 -19.1 -105.2 511 104 B G T < 5S+ 0 0 64 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.397 80.1 132.3 97.6 -3.4 23.2 -20.3 -108.7 512 105 B L < - 0 0 27 -5,-2.1 -1,-0.3 -6,-0.2 3,-0.1 -0.357 58.3-117.9 -77.3 163.3 21.2 -23.3 -107.5 513 106 B D >> - 0 0 85 1,-0.1 3,-1.7 5,-0.1 4,-0.6 -0.834 20.8-172.4-114.7 101.3 17.8 -23.9 -109.0 514 107 B P T 34 S+ 0 0 34 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.693 82.0 76.0 -57.7 -20.1 14.7 -23.8 -106.7 515 108 B A T 34 S+ 0 0 77 1,-0.2 -2,-0.0 2,-0.1 -3,-0.0 0.854 93.5 48.8 -62.8 -34.9 12.7 -25.1 -109.6 516 109 B T T <4 S- 0 0 81 -3,-1.7 -1,-0.2 2,-0.1 3,-0.1 0.704 88.7-151.2 -78.5 -20.5 14.0 -28.6 -109.1 517 110 B R < + 0 0 154 -4,-0.6 2,-1.2 -3,-0.5 3,-0.1 0.786 40.7 154.1 53.2 27.2 13.4 -28.7 -105.4 518 111 B D > + 0 0 61 -5,-0.5 4,-2.0 1,-0.2 3,-0.2 -0.694 20.9 176.3 -91.8 89.9 16.3 -31.1 -105.3 519 112 B L H > S+ 0 0 9 -2,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.836 79.0 57.2 -61.1 -35.0 17.8 -30.7 -101.8 520 113 B Q H > S+ 0 0 87 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.898 107.8 47.1 -64.7 -39.9 20.3 -33.4 -102.4 521 114 B V H > S+ 0 0 75 -3,-0.2 4,-1.1 1,-0.2 3,-0.2 0.908 110.3 52.9 -67.6 -40.8 21.7 -31.6 -105.4 522 115 B Y H >X S+ 0 0 2 -4,-2.0 4,-0.9 1,-0.2 3,-0.6 0.912 105.0 55.4 -60.6 -42.7 21.8 -28.3 -103.4 523 116 B R H 3X S+ 0 0 18 -4,-2.3 4,-1.9 1,-0.2 3,-0.4 0.843 97.4 64.4 -59.0 -35.3 23.8 -30.0 -100.6 524 117 B E H 3X S+ 0 0 122 -4,-1.3 4,-0.7 -3,-0.2 -1,-0.2 0.899 95.8 58.9 -55.4 -42.6 26.4 -31.0 -103.2 525 118 B Y H << S+ 0 0 52 -4,-1.1 3,-0.4 -3,-0.6 -1,-0.2 0.872 110.3 40.8 -54.1 -43.6 27.2 -27.4 -103.8 526 119 B F H >< S+ 0 0 2 -4,-0.9 3,-1.5 -3,-0.4 -1,-0.2 0.828 103.4 65.0 -77.9 -35.5 28.2 -26.7 -100.1 527 120 B A H 3< S+ 0 0 89 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.631 99.7 54.2 -66.0 -13.7 30.1 -29.9 -99.3 528 121 B K T 3< S+ 0 0 156 -4,-0.7 2,-0.3 -3,-0.4 -1,-0.3 0.267 98.5 74.5-105.6 12.8 32.9 -29.1 -101.8 529 122 B K S < S- 0 0 40 -3,-1.5 2,-0.2 4,-0.0 3,-0.0 -0.786 70.3-127.1-121.5 165.1 33.8 -25.6 -100.5 530 123 B T > - 0 0 64 -2,-0.3 4,-2.7 1,-0.1 5,-0.3 -0.668 30.3-108.5-105.7 164.5 35.6 -24.2 -97.5 531 124 B S H > S+ 0 0 19 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.950 121.0 50.8 -54.4 -52.7 34.4 -21.6 -95.0 532 125 B E H > S+ 0 0 95 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.874 111.7 48.2 -53.7 -41.9 36.8 -19.0 -96.4 533 126 B E H > S+ 0 0 90 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.925 111.6 47.3 -67.4 -46.4 35.6 -19.7 -99.9 534 127 B Q H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 5,-0.2 0.849 110.3 54.4 -65.3 -32.9 31.9 -19.5 -99.1 535 128 B V H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.3 5,-0.3 0.950 109.2 46.9 -65.1 -47.4 32.5 -16.3 -97.2 536 129 B D H X S+ 0 0 88 -4,-2.1 4,-1.4 -5,-0.2 -2,-0.2 0.930 115.2 48.3 -57.9 -45.3 34.2 -14.8 -100.3 537 130 B T H X S+ 0 0 38 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.949 114.4 43.1 -60.0 -53.6 31.3 -16.0 -102.4 538 131 B V H X S+ 0 0 0 -4,-3.1 4,-3.6 1,-0.2 5,-0.3 0.918 112.5 49.8 -63.3 -47.7 28.5 -14.8 -100.1 539 132 B L H X>S+ 0 0 10 -4,-2.6 5,-1.9 -5,-0.2 4,-0.6 0.834 113.0 49.7 -62.5 -30.3 29.9 -11.3 -99.3 540 133 B Q H <5S+ 0 0 134 -4,-1.4 3,-0.3 -5,-0.3 -2,-0.2 0.953 114.8 43.0 -71.0 -49.5 30.4 -10.8 -103.1 541 134 B L H <5S+ 0 0 68 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.917 119.9 41.4 -61.5 -45.8 26.9 -11.9 -103.9 542 135 B A H <5S- 0 0 10 -4,-3.6 -1,-0.2 -5,-0.2 -2,-0.2 0.578 103.6-133.2 -79.3 -8.4 25.3 -9.9 -101.0 543 136 B N T <5 + 0 0 49 -4,-0.6 -114,-2.9 -3,-0.3 2,-0.6 0.929 49.0 158.1 54.6 47.2 27.7 -7.0 -101.8 544 137 B V E < +k 429 0F 6 -5,-1.9 -1,-0.2 -116,-0.2 -114,-0.2 -0.917 22.9 179.5-105.6 117.4 28.5 -6.7 -98.1 545 138 B S E + 0 0 44 -116,-1.6 2,-0.4 -2,-0.6 -115,-0.2 0.822 69.5 27.6 -85.1 -35.2 31.8 -5.0 -97.4 546 139 B D E -k 430 0F 37 -117,-1.7 -115,-3.0 -7,-0.1 2,-0.5 -0.994 60.6-163.9-136.3 136.7 31.7 -5.1 -93.6 547 140 B V E -kl 431 572F 0 24,-3.1 26,-3.1 -2,-0.4 2,-0.6 -0.968 11.3-149.7-119.2 128.2 30.0 -7.5 -91.1 548 141 B V E - 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