==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 13-JUN-06 2IVG . COMPND 2 MOLECULE: CYANATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.GUILLOTON,M.A.WALSH,A.JOACHIMIAK,P.M.ANDERSON . 1560 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49387.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1076 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 190 12.2 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 . 10 0.6 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 . 112 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 100 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 575 36.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 44 2.8 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 10 5 3 12 0 5 5 0 0 0 0 0 9 1 0 0 0 0 0 10 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 5 0 0 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 5 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 1 A M 0 0 82 0, 0.0 1281,-0.1 0, 0.0 1282,-0.1 0.000 360.0 360.0 360.0 136.3 -20.0 13.7 -30.9 2 2 A I - 0 0 53 1525,-0.2 2,-0.3 1524,-0.1 75,-0.1 -0.278 360.0-162.3 -63.7 142.8 -17.9 11.3 -28.9 3 3 A Q - 0 0 14 73,-0.3 75,-2.9 1281,-0.1 2,-0.3 -0.982 4.9-164.9-129.6 143.4 -18.4 11.5 -25.1 4 4 A S B -a 78 0A 4 -2,-0.3 2,-0.2 73,-0.3 1275,-0.1 -0.943 12.1-133.6-135.9 151.5 -16.1 10.1 -22.4 5 5 A Q - 0 0 4 73,-2.9 3,-0.1 -2,-0.3 1267,-0.0 -0.638 11.0-174.3 -97.9 155.0 -16.2 9.3 -18.7 6 6 A I S S+ 0 0 18 -2,-0.2 2,-0.5 1,-0.2 -1,-0.1 0.461 73.8 57.3-121.9 -9.1 -13.6 10.1 -16.0 7 7 A N >> - 0 0 44 1,-0.1 3,-1.3 1261,-0.0 4,-0.5 -0.969 66.4-153.6-129.9 114.4 -14.9 8.3 -12.9 8 8 A R H 3> S+ 0 0 29 -2,-0.5 4,-2.4 1,-0.2 5,-0.2 0.737 84.4 76.7 -59.0 -24.3 -15.5 4.5 -13.2 9 9 A N H 3> S+ 0 0 80 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.823 85.2 60.2 -63.8 -28.9 -18.2 4.5 -10.6 10 10 A I H <> S+ 0 0 53 -3,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.965 114.6 35.3 -63.0 -51.3 -20.9 5.9 -12.9 11 11 A R H X S+ 0 0 4 -4,-0.5 4,-2.3 2,-0.2 -2,-0.2 0.801 115.8 54.9 -70.8 -32.2 -20.6 3.0 -15.3 12 12 A L H X S+ 0 0 31 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.910 108.3 49.6 -70.6 -35.4 -19.9 0.4 -12.6 13 13 A D H X S+ 0 0 101 -4,-2.7 4,-1.8 -5,-0.2 -2,-0.2 0.933 110.8 50.0 -63.2 -44.2 -23.2 1.5 -10.8 14 14 A L H X S+ 0 0 12 -4,-1.8 4,-2.9 -5,-0.2 -2,-0.2 0.900 105.8 57.5 -57.9 -44.1 -25.0 1.1 -14.2 15 15 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.908 105.3 49.8 -53.1 -44.6 -23.4 -2.3 -14.5 16 16 A D H X S+ 0 0 15 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.907 111.3 48.6 -64.0 -41.3 -25.0 -3.4 -11.2 17 17 A A H X S+ 0 0 55 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.909 111.0 51.0 -63.0 -44.8 -28.4 -2.2 -12.3 18 18 A I H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.909 109.3 51.2 -57.7 -46.1 -28.0 -4.0 -15.6 19 19 A L H X S+ 0 0 1 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.873 108.1 51.3 -63.2 -35.4 -27.1 -7.2 -13.8 20 20 A L H X S+ 0 0 49 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.949 113.7 44.6 -65.0 -47.8 -30.2 -6.9 -11.6 21 21 A S H X S+ 0 0 15 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.909 111.8 52.5 -59.9 -44.7 -32.5 -6.5 -14.6 22 22 A K H <>S+ 0 0 1 -4,-2.7 5,-2.4 2,-0.2 4,-0.3 0.877 111.8 46.5 -55.4 -45.9 -30.7 -9.3 -16.5 23 23 A A H ><5S+ 0 0 5 -4,-2.0 3,-1.0 3,-0.2 -2,-0.2 0.919 110.4 52.2 -66.5 -44.8 -31.3 -11.6 -13.5 24 24 A K H 3<5S+ 0 0 110 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.880 115.6 41.6 -59.1 -37.5 -34.9 -10.5 -13.2 25 25 A K T 3<5S- 0 0 76 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.433 107.6-129.7 -87.1 -3.6 -35.5 -11.3 -16.9 26 26 A D T < 5 + 0 0 89 -3,-1.0 -3,-0.2 -4,-0.3 2,-0.2 0.859 51.1 160.3 52.4 46.9 -33.4 -14.5 -16.6 27 27 A L < - 0 0 32 -5,-2.4 2,-0.3 -6,-0.1 -1,-0.2 -0.543 33.5-136.3 -96.1 158.3 -31.3 -13.5 -19.7 28 28 A S > - 0 0 13 -2,-0.2 4,-2.0 1,-0.1 5,-0.1 -0.737 21.9-121.3-106.6 157.4 -27.9 -14.7 -20.8 29 29 A F H > S+ 0 0 3 -2,-0.3 4,-2.1 2,-0.2 5,-0.2 0.841 115.3 58.5 -60.7 -36.1 -25.0 -12.6 -22.1 30 30 A A H > S+ 0 0 44 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.933 108.2 44.8 -58.4 -48.9 -25.1 -14.6 -25.3 31 31 A E H 4 S+ 0 0 103 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.874 111.3 52.7 -64.1 -43.7 -28.8 -13.6 -25.9 32 32 A I H < S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.895 111.2 45.9 -61.7 -37.6 -28.1 -9.9 -25.0 33 33 A A H >< S+ 0 0 7 -4,-2.1 3,-2.2 -5,-0.1 5,-0.5 0.781 88.2 106.3 -80.2 -25.0 -25.3 -9.7 -27.6 34 34 A D T 3< S+ 0 0 124 -4,-1.4 5,-0.0 1,-0.3 -3,-0.0 -0.289 84.9 21.0 -57.5 127.3 -27.3 -11.5 -30.3 35 35 A G T 3 S+ 0 0 62 3,-0.1 -1,-0.3 -2,-0.1 -2,-0.1 0.275 100.1 91.4 96.9 -13.7 -28.4 -9.0 -32.9 36 36 A T S < S- 0 0 24 -3,-2.2 -2,-0.1 2,-0.2 21,-0.1 0.662 87.8-131.2 -81.6 -20.7 -25.8 -6.3 -32.1 37 37 A G S S+ 0 0 80 -4,-0.4 2,-0.3 1,-0.3 -3,-0.1 0.411 73.4 112.5 76.4 -1.2 -23.2 -7.7 -34.6 38 38 A L S S- 0 0 30 -5,-0.5 -1,-0.3 1,-0.1 -2,-0.2 -0.809 76.4 -97.6-108.8 145.9 -20.7 -7.5 -31.8 39 39 A A > - 0 0 32 -2,-0.3 4,-2.7 1,-0.1 5,-0.3 -0.169 30.3-117.2 -61.3 147.3 -18.9 -10.4 -30.1 40 40 A E H > S+ 0 0 42 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.910 115.9 52.5 -52.4 -41.0 -20.3 -11.7 -26.8 41 41 A A H > S+ 0 0 5 87,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.885 111.5 46.5 -65.8 -35.2 -17.0 -10.7 -25.0 42 42 A F H > S+ 0 0 6 -3,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.947 115.1 43.7 -72.5 -48.0 -17.2 -7.2 -26.4 43 43 A V H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.922 114.1 51.7 -64.2 -43.3 -20.9 -6.5 -25.5 44 44 A T H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.951 108.4 51.4 -58.7 -48.4 -20.5 -8.1 -22.1 45 45 A A H <>S+ 0 0 0 -4,-2.0 5,-3.3 -5,-0.2 6,-0.5 0.904 109.2 51.5 -54.0 -43.3 -17.5 -5.8 -21.4 46 46 A A H ><5S+ 0 0 0 -4,-2.1 3,-2.0 4,-0.3 -2,-0.2 0.952 108.3 49.2 -59.7 -49.5 -19.5 -2.8 -22.4 47 47 A L H 3<5S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.893 110.8 53.0 -54.6 -40.2 -22.4 -3.8 -20.1 48 48 A L T 3<5S- 0 0 0 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.278 125.3-103.2 -85.4 15.6 -19.7 -4.2 -17.3 49 49 A G T < 5S+ 0 0 2 -3,-2.0 -3,-0.2 2,-0.2 -2,-0.1 0.612 95.2 104.0 81.9 14.0 -18.3 -0.7 -18.0 50 50 A Q S - 0 0 73 0, 0.0 4,-2.8 0, 0.0 5,-0.2 -0.291 39.0 -98.6 -63.6 159.9 -22.4 2.1 -30.7 55 55 A A H > S+ 0 0 33 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.871 121.3 47.4 -51.5 -51.0 -25.8 3.9 -30.6 56 56 A D H > S+ 0 0 121 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.901 114.9 47.2 -63.5 -36.3 -27.8 1.1 -32.4 57 57 A A H > S+ 0 0 6 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.909 110.7 52.4 -69.6 -43.3 -26.3 -1.6 -30.1 58 58 A A H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.905 111.1 47.0 -55.9 -46.1 -27.0 0.6 -27.0 59 59 A R H X S+ 0 0 125 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.908 111.7 51.6 -64.0 -39.6 -30.6 1.0 -28.0 60 60 A L H X S+ 0 0 65 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.952 115.3 38.7 -64.3 -51.3 -31.0 -2.8 -28.7 61 61 A V H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.874 113.1 59.8 -68.2 -33.1 -29.6 -4.0 -25.3 62 62 A G H X>S+ 0 0 1 -4,-2.0 5,-3.0 -5,-0.3 4,-0.6 0.912 107.4 44.3 -58.0 -45.3 -31.4 -1.1 -23.7 63 63 A A H ><5S+ 0 0 67 -4,-2.1 3,-0.9 3,-0.2 -2,-0.2 0.921 111.7 53.4 -67.5 -44.6 -34.7 -2.4 -24.9 64 64 A K H 3<5S+ 0 0 65 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.825 119.5 34.0 -59.4 -33.2 -33.9 -5.9 -23.9 65 65 A L H 3<5S- 0 0 1 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.351 108.2-119.2-107.8 5.5 -33.0 -4.8 -20.4 66 66 A D T <<5 + 0 0 119 -3,-0.9 -3,-0.2 -4,-0.6 2,-0.2 0.899 49.8 174.2 56.2 47.0 -35.6 -2.0 -20.1 67 67 A L < - 0 0 26 -5,-3.0 -1,-0.2 -6,-0.1 -2,-0.0 -0.555 28.9-118.6 -84.8 154.0 -33.0 0.6 -19.5 68 68 A D > - 0 0 99 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.222 33.3 -98.2 -82.6 172.4 -33.9 4.3 -19.3 69 69 A E H > S+ 0 0 139 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.887 121.8 52.9 -64.4 -39.4 -32.6 6.9 -21.8 70 70 A D H > S+ 0 0 62 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.886 110.6 49.7 -62.9 -38.6 -29.8 8.2 -19.6 71 71 A S H > S+ 0 0 21 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.908 109.1 50.5 -67.0 -43.2 -28.6 4.6 -19.2 72 72 A I H X S+ 0 0 11 -4,-2.1 4,-0.6 2,-0.2 -2,-0.2 0.907 113.1 47.2 -60.4 -40.3 -28.7 4.0 -22.9 73 73 A L H >< S+ 0 0 40 -4,-2.5 3,-1.0 1,-0.2 4,-0.4 0.909 108.0 55.3 -66.7 -39.8 -26.6 7.2 -23.4 74 74 A L H >< S+ 0 0 20 -4,-2.5 3,-1.6 1,-0.3 -2,-0.2 0.885 100.4 59.9 -61.9 -38.0 -24.1 6.2 -20.7 75 75 A L H 3< S+ 0 0 0 -4,-2.0 -22,-2.6 1,-0.3 -1,-0.3 0.740 101.7 55.5 -60.8 -22.5 -23.5 2.9 -22.5 76 76 A Q T << S+ 0 0 57 -3,-1.0 -73,-0.3 -4,-0.6 -1,-0.3 0.574 87.0 101.2 -87.3 -9.7 -22.3 4.9 -25.5 77 77 A M S < S- 0 0 1 -3,-1.6 -73,-0.3 -4,-0.4 -24,-0.1 -0.476 84.8-109.3 -75.9 146.5 -19.7 6.9 -23.5 78 78 A I B -a 4 0A 9 -75,-2.9 -73,-2.9 -2,-0.1 -1,-0.1 -0.647 49.5-128.0 -72.0 120.9 -16.0 5.9 -23.7 79 79 A P - 0 0 1 0, 0.0 2,-1.0 0, 0.0 -71,-0.1 -0.253 9.0-118.8 -77.9 161.0 -15.5 4.4 -20.3 80 80 A L - 0 0 18 -31,-0.1 -74,-0.1 -73,-0.1 -69,-0.1 -0.898 52.5-144.2 -84.5 94.6 -12.9 5.1 -17.5 81 81 A R + 0 0 3 -2,-1.0 1265,-0.1 -31,-0.1 493,-0.1 -0.347 53.4 105.2 -74.0 154.5 -11.7 1.5 -17.8 82 82 A G - 0 0 0 491,-0.4 492,-0.2 492,-0.1 491,-0.1 0.206 30.8-175.8 136.2 97.2 -10.5 -0.7 -14.9 83 83 A C + 0 0 12 490,-2.7 2,-0.5 489,-0.1 491,-0.1 0.546 55.7 97.2 -88.5 -13.8 -12.7 -3.5 -13.5 84 84 A I > - 0 0 4 1,-0.2 3,-0.5 489,-0.1 489,-0.0 -0.694 66.9-144.6 -86.0 128.6 -10.5 -4.6 -10.6 85 85 A D T 3 S+ 0 0 113 -2,-0.5 -1,-0.2 1,-0.2 2,-0.0 0.941 87.2 2.0 -58.5 -52.7 -11.6 -3.1 -7.3 86 86 A D T 3 S- 0 0 46 2,-0.3 2,-2.7 0, 0.0 -1,-0.2 -0.461 106.4 -87.3-144.2 66.2 -8.2 -2.7 -5.7 87 87 A R S < S+ 0 0 47 -3,-0.5 -3,-0.1 -2,-0.0 -2,-0.1 -0.197 114.1 56.5 70.8 -50.7 -5.4 -3.9 -8.0 88 88 A I S S- 0 0 19 -2,-2.7 -2,-0.3 471,-0.0 7,-0.1 -0.977 90.4-120.8-114.2 124.7 -5.4 -7.6 -7.1 89 89 A P - 0 0 9 0, 0.0 -5,-0.1 0, 0.0 150,-0.1 -0.330 15.4-163.6 -63.3 144.1 -8.8 -9.5 -7.5 90 90 A T + 0 0 33 148,-0.2 150,-0.1 149,-0.1 797,-0.0 0.690 65.5 95.0 -88.9 -30.6 -10.3 -11.0 -4.4 91 91 A D S > S- 0 0 1 1,-0.1 4,-3.3 148,-0.1 5,-0.2 -0.466 74.2-138.7 -67.6 128.4 -12.7 -13.3 -6.4 92 92 A P H > S+ 0 0 0 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.876 101.5 52.6 -56.2 -40.6 -11.2 -16.7 -7.1 93 93 A T H > S+ 0 0 0 1,-0.2 4,-0.5 2,-0.2 499,-0.3 0.935 117.0 37.1 -62.7 -47.0 -12.5 -16.8 -10.7 94 94 A M H >> S+ 0 0 11 1,-0.2 4,-1.2 2,-0.1 3,-1.0 0.880 111.5 62.7 -69.5 -37.7 -10.8 -13.5 -11.5 95 95 A Y H 3X S+ 0 0 2 -4,-3.3 4,-2.9 1,-0.2 5,-0.2 0.854 91.1 64.6 -57.4 -40.3 -7.8 -14.3 -9.3 96 96 A R H 3X S+ 0 0 5 -4,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.844 101.4 51.2 -53.4 -37.2 -6.7 -17.4 -11.4 97 97 A F H S+ 0 0 2 -5,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.834 114.7 54.0 -68.9 -31.4 8.2 -13.2 -17.2 107 107 A T H > S+ 0 0 1 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.926 107.5 50.5 -66.5 -40.7 7.8 -16.2 -19.6 108 108 A L H X S+ 0 0 5 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.923 111.5 48.8 -63.8 -41.3 5.3 -14.2 -21.7 109 109 A K H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.963 113.6 46.0 -58.5 -56.0 7.8 -11.3 -21.8 110 110 A A H X S+ 0 0 1 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.890 116.4 43.8 -53.9 -46.8 10.7 -13.6 -22.8 111 111 A L H X S+ 0 0 3 -4,-2.7 4,-3.0 2,-0.2 5,-0.3 0.849 110.8 54.5 -74.4 -33.9 8.7 -15.4 -25.5 112 112 A V H X>S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.3 5,-1.6 0.957 111.8 45.5 -61.1 -47.4 7.2 -12.3 -26.9 113 113 A H H <5S+ 0 0 1 -4,-2.6 -2,-0.2 3,-0.2 -1,-0.2 0.921 116.8 44.4 -61.4 -43.7 10.7 -10.8 -27.3 114 114 A E H <5S+ 0 0 34 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.910 122.2 36.7 -66.7 -42.8 12.0 -14.0 -28.9 115 115 A K H <5S+ 0 0 59 -4,-3.0 -2,-0.2 2,-0.1 -3,-0.2 0.826 139.2 8.2 -83.5 -30.5 9.0 -14.6 -31.2 116 116 A F T <5S- 0 0 22 -4,-2.9 2,-0.3 -5,-0.3 -3,-0.2 0.762 100.8-118.2-118.3 -50.4 8.2 -11.0 -32.1 117 117 A G < - 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0 0 70 0, 0.0 4,-2.8 0, 0.0 5,-0.2 -0.358 40.0-100.5 -63.6 158.0 -30.0 -22.9 -5.2 212 55 B A H > S+ 0 0 32 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.857 121.9 49.1 -53.2 -43.8 -33.4 -21.4 -5.8 213 56 B D H > S+ 0 0 121 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.932 113.3 46.8 -65.8 -45.1 -35.2 -23.7 -3.3 214 57 B A H > S+ 0 0 6 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.913 111.9 51.6 -57.9 -47.2 -32.6 -23.0 -0.6 215 58 B A H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.866 111.4 47.1 -59.2 -41.2 -32.9 -19.2 -1.3 216 59 B R H X S+ 0 0 125 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.937 112.6 50.3 -65.8 -45.4 -36.7 -19.4 -1.0 217 60 B L H X S+ 0 0 65 -4,-2.7 4,-1.9 2,-0.2 3,-0.2 0.967 117.1 37.7 -57.0 -59.2 -36.4 -21.4 2.3 218 61 B V H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.859 114.1 59.0 -64.2 -31.9 -33.9 -19.0 4.0 219 62 B G H <>S+ 0 0 1 -4,-1.8 5,-2.8 -5,-0.3 4,-0.4 0.894 105.8 47.1 -64.2 -44.2 -35.7 -16.0 2.4 220 63 B A H ><5S+ 0 0 79 -4,-2.3 3,-1.1 -3,-0.2 -1,-0.2 0.926 110.4 53.3 -55.4 -49.9 -39.0 -17.0 4.1 221 64 B K H 3<5S+ 0 0 63 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.827 117.4 36.8 -60.7 -34.2 -37.3 -17.5 7.4 222 65 B L T 3<5S- 0 0 1 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.340 108.0-119.7-101.5 3.3 -35.7 -14.0 7.3 223 66 B D T < 5 + 0 0 130 -3,-1.1 2,-0.2 -4,-0.4 -3,-0.2 0.894 50.5 173.4 57.8 41.9 -38.7 -12.2 5.7 224 67 B L < - 0 0 22 -5,-2.8 -1,-0.2 -6,-0.1 -2,-0.0 -0.592 29.6-118.9 -82.3 143.8 -36.6 -11.2 2.6 225 68 B D > - 0 0 99 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.080 34.4 -97.4 -70.3 175.8 -38.1 -9.4 -0.5 226 69 B E H > S+ 0 0 137 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.880 121.8 54.2 -70.6 -36.4 -38.0 -11.0 -3.9 227 70 B D H > S+ 0 0 59 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.903 109.6 49.9 -64.4 -38.4 -34.9 -9.1 -5.2 228 71 B S H > S+ 0 0 20 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.914 109.2 50.5 -67.1 -42.9 -33.0 -10.3 -2.1 229 72 B I H < S+ 0 0 12 -4,-2.1 4,-0.5 1,-0.2 -1,-0.2 0.911 113.7 45.6 -61.5 -40.3 -34.0 -13.9 -2.7 230 73 B L H >X S+ 0 0 39 -4,-2.3 3,-1.4 1,-0.2 4,-0.5 0.912 108.7 56.0 -68.5 -40.4 -32.9 -13.6 -6.3 231 74 B L H >< S+ 0 0 23 -4,-2.8 3,-1.3 1,-0.3 -2,-0.2 0.871 100.4 60.2 -59.5 -36.4 -29.6 -11.9 -5.2 232 75 B L T 3< S+ 0 0 0 -4,-2.1 -22,-2.5 1,-0.3 -1,-0.3 0.702 101.9 53.8 -62.9 -21.3 -28.9 -14.9 -3.0 233 76 B Q T <4 S+ 0 0 58 -3,-1.4 -73,-0.3 -4,-0.5 -1,-0.3 0.559 87.5 102.3 -90.6 -11.8 -28.9 -17.1 -6.1 234 77 B M S << S- 0 0 2 -3,-1.3 -73,-0.3 -4,-0.5 -24,-0.1 -0.456 83.9-109.4 -70.1 144.7 -26.4 -15.0 -8.0 235 78 B I B -e 161 0C 10 -75,-2.9 -73,-3.0 -2,-0.1 -1,-0.1 -0.640 48.4-128.3 -72.5 122.1 -22.8 -16.2 -8.2 236 79 B P - 0 0 0 0, 0.0 2,-1.0 0, 0.0 -71,-0.1 -0.269 9.2-120.7 -77.9 159.0 -20.9 -13.8 -6.0 237 80 B L - 0 0 19 -73,-0.1 -74,-0.1 -31,-0.1 -69,-0.1 -0.882 51.6-143.7 -85.1 98.7 -17.9 -11.6 -6.4 238 81 B R + 0 0 4 -2,-1.0 -148,-0.2 -31,-0.1 650,-0.1 -0.295 53.6 105.7 -77.7 157.3 -16.2 -13.3 -3.6 239 82 B G - 0 0 0 648,-0.4 649,-0.2 649,-0.1 648,-0.1 0.218 30.6-175.2 132.8 94.5 -13.8 -11.7 -1.0 240 83 B C + 0 0 12 647,-2.7 2,-0.4 646,-0.2 647,-0.1 0.591 56.7 96.5 -87.0 -16.4 -15.0 -11.1 2.6 241 84 B I > - 0 0 5 1,-0.1 3,-0.5 646,-0.1 646,-0.0 -0.659 67.8-143.8 -85.9 128.2 -12.0 -9.3 3.9 242 85 B D T 3 S+ 0 0 104 -2,-0.4 -1,-0.1 1,-0.2 2,-0.1 0.936 87.6 1.5 -57.0 -52.2 -12.4 -5.5 3.8 243 86 B D T 3 S- 0 0 45 2,-0.3 2,-2.9 0, 0.0 -1,-0.2 -0.536 106.9 -86.6-146.8 66.9 -8.7 -4.6 3.0 244 87 B R S < S+ 0 0 41 -3,-0.5 -3,-0.1 -2,-0.1 -2,-0.1 -0.203 113.0 57.9 66.7 -49.3 -6.6 -7.6 2.6 245 88 B I S S- 0 0 20 -2,-2.9 -2,-0.3 628,-0.0 7,-0.1 -0.962 89.0-120.4-115.2 124.3 -5.6 -8.1 6.2 246 89 B P - 0 0 9 0, 0.0 -5,-0.1 0, 0.0 464,-0.0 -0.359 17.2-166.2 -62.9 141.5 -8.4 -8.6 8.8 247 90 B T + 0 0 30 462,-0.1 464,-0.1 463,-0.1 797,-0.0 0.723 64.1 94.6 -88.8 -31.5 -8.7 -6.1 11.6 248 91 B D S > S- 0 0 0 1,-0.1 4,-3.4 462,-0.1 5,-0.2 -0.475 74.4-138.2 -68.3 128.4 -11.1 -8.3 13.7 249 92 B P H > S+ 0 0 2 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.882 102.3 53.2 -55.1 -42.1 -9.3 -10.4 16.3 250 93 B T H > S+ 0 0 0 1,-0.2 4,-0.5 2,-0.2 656,-0.3 0.946 117.6 36.3 -60.6 -50.5 -11.5 -13.5 15.6 251 94 B M H >> S+ 0 0 13 1,-0.2 4,-1.2 2,-0.2 3,-1.0 0.889 111.6 62.7 -64.9 -41.6 -10.7 -13.3 11.8 252 95 B Y H 3X S+ 0 0 3 -4,-3.4 4,-3.0 1,-0.3 -2,-0.2 0.820 91.6 64.6 -57.3 -37.8 -7.1 -12.2 12.4 253 96 B R H 3X S+ 0 0 4 -4,-1.9 4,-2.1 1,-0.2 -1,-0.3 0.865 100.8 51.2 -56.0 -38.4 -6.1 -15.4 14.2 254 97 B F H S+ 0 0 2 -5,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.821 114.0 54.3 -71.3 -30.6 5.6 -22.0 4.4 264 107 B T H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.913 107.6 50.2 -65.5 -43.8 5.2 -25.2 6.5 265 108 B L H X S+ 0 0 3 -4,-3.0 4,-2.5 2,-0.2 5,-0.2 0.923 112.1 48.5 -58.9 -42.3 1.9 -25.9 4.8 266 109 B K H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.3 -2,-0.2 0.970 113.8 45.5 -61.6 -53.6 3.7 -25.4 1.4 267 110 B A H X S+ 0 0 1 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.876 116.4 44.3 -55.8 -47.5 6.6 -27.6 2.4 268 111 B L H X S+ 0 0 3 -4,-2.9 4,-2.8 2,-0.2 5,-0.3 0.852 110.7 54.5 -74.6 -35.1 4.4 -30.4 3.8 269 112 B V H X>S+ 0 0 0 -4,-2.5 4,-2.8 -5,-0.3 5,-1.5 0.955 111.5 45.3 -55.1 -50.0 2.0 -30.3 0.9 270 113 B H H <5S+ 0 0 1 -4,-2.4 -2,-0.2 3,-0.2 -1,-0.2 0.908 116.1 46.6 -63.4 -40.2 4.8 -30.7 -1.6 271 114 B E H <5S+ 0 0 33 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.933 121.3 35.4 -67.6 -43.7 6.3 -33.6 0.5 272 115 B K H <5S+ 0 0 60 -4,-2.8 -2,-0.2 2,-0.1 -3,-0.2 0.830 139.0 10.4 -81.1 -34.9 3.1 -35.5 1.0 273 116 B F T <5S- 0 0 22 -4,-2.8 2,-0.3 -5,-0.3 -3,-0.2 0.783 99.9-117.4-113.3 -52.6 1.4 -34.8 -2.3 274 117 B G < - 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0 0 59 0, 0.0 4,-2.6 0, 0.0 3,-0.3 -0.393 39.4-101.3 -60.8 153.3 12.6 -33.0 -13.8 526 55 D A H > S+ 0 0 29 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.844 120.4 50.4 -51.3 -44.5 16.2 -34.2 -13.3 527 56 D D H > S+ 0 0 126 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.914 113.4 45.4 -65.9 -42.8 16.9 -35.2 -16.9 528 57 D A H > S+ 0 0 6 -3,-0.3 4,-2.9 1,-0.2 5,-0.3 0.907 112.4 53.1 -60.8 -42.9 15.6 -31.8 -18.3 529 58 D A H X S+ 0 0 0 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.857 110.2 46.3 -59.9 -41.6 17.6 -30.0 -15.6 530 59 D R H X S+ 0 0 122 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.935 113.1 51.0 -69.7 -42.2 20.8 -31.8 -16.5 531 60 D L H X S+ 0 0 67 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.922 115.2 38.6 -60.1 -55.8 20.2 -31.1 -20.2 532 61 D V H X S+ 0 0 0 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.880 113.7 60.0 -62.2 -35.4 19.6 -27.4 -19.9 533 62 D G H <>S+ 0 0 1 -4,-2.0 5,-2.9 -5,-0.3 4,-0.4 0.880 106.3 46.0 -58.0 -39.7 22.4 -27.3 -17.3 534 63 D A H ><5S+ 0 0 78 -4,-2.1 3,-1.0 3,-0.2 -1,-0.2 0.925 110.3 53.0 -70.3 -45.8 24.8 -28.6 -19.9 535 64 D K H 3<5S+ 0 0 66 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.797 118.7 36.2 -59.8 -32.1 23.6 -26.2 -22.5 536 65 D L T 3<5S- 0 0 1 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.311 107.9-118.8-106.0 4.8 24.2 -23.2 -20.1 537 66 D D T < 5 + 0 0 127 -3,-1.0 2,-0.3 -4,-0.4 -3,-0.2 0.915 49.4 176.9 59.1 45.4 27.3 -24.5 -18.3 538 67 D L < - 0 0 26 -5,-2.9 -1,-0.2 -6,-0.1 -2,-0.0 -0.601 27.6-121.5 -84.6 143.3 25.6 -24.5 -15.0 539 68 D D > - 0 0 99 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.112 33.2-101.1 -70.1 173.0 27.3 -25.7 -11.8 540 69 D E H > S+ 0 0 141 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.820 121.2 57.1 -76.6 -28.4 25.8 -28.6 -9.8 541 70 D D H > S+ 0 0 69 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.910 109.7 48.4 -63.3 -38.2 24.2 -26.4 -7.1 542 71 D S H > S+ 0 0 18 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.894 109.2 50.5 -67.7 -45.9 22.3 -24.6 -10.0 543 72 D I H X S+ 0 0 11 -4,-2.0 4,-0.5 1,-0.2 -1,-0.2 0.874 113.1 47.7 -62.5 -37.9 21.2 -27.9 -11.6 544 73 D L H >X S+ 0 0 40 -4,-2.0 3,-1.0 1,-0.2 4,-0.5 0.892 108.9 54.5 -63.9 -43.5 19.8 -29.1 -8.2 545 74 D L H >< S+ 0 0 24 -4,-2.1 3,-1.4 1,-0.2 -2,-0.2 0.893 100.8 58.6 -60.4 -40.6 18.1 -25.7 -7.7 546 75 D L H 3< S+ 0 0 0 -4,-2.1 -22,-2.8 1,-0.3 -1,-0.2 0.710 103.6 54.2 -62.9 -20.8 16.2 -26.0 -11.0 547 76 D Q H << S+ 0 0 65 -3,-1.0 -73,-0.3 -4,-0.5 -1,-0.3 0.579 88.6 100.1 -87.5 -12.6 14.7 -29.3 -9.7 548 77 D M S << S- 0 0 2 -3,-1.4 -73,-0.2 -4,-0.5 -24,-0.2 -0.473 84.5-109.1 -76.7 145.0 13.3 -27.7 -6.5 549 78 D I B -m 475 0G 4 -75,-3.0 -73,-3.0 -2,-0.1 -1,-0.1 -0.643 47.2-128.1 -72.2 123.7 9.7 -26.7 -6.3 550 79 D P - 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0 0 31 274,-1.8 4,-2.5 -2,-0.3 5,-0.2 -0.225 31.1-119.5 -58.5 146.1 -15.8 -0.6 33.7 668 40 E E H > S+ 0 0 39 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.877 114.3 54.1 -54.3 -44.2 -15.8 2.8 31.9 669 41 E A H > S+ 0 0 10 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.899 110.7 46.2 -59.5 -42.2 -13.1 1.6 29.4 670 42 E F H > S+ 0 0 3 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.926 114.6 45.1 -67.5 -46.8 -15.3 -1.5 28.5 671 43 E V H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.892 113.5 51.3 -65.6 -38.8 -18.6 0.5 28.1 672 44 E T H X S+ 0 0 0 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.963 108.0 51.5 -62.2 -53.1 -16.8 3.2 26.1 673 45 E A H <>S+ 0 0 0 -4,-2.3 5,-3.3 1,-0.2 6,-0.5 0.870 109.1 52.6 -47.2 -44.2 -15.3 0.6 23.8 674 46 E A H ><5S+ 0 0 0 -4,-1.8 3,-1.9 4,-0.3 5,-0.2 0.931 107.8 48.6 -60.0 -49.1 -18.8 -0.8 23.3 675 47 E L H 3<5S+ 0 0 1 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.864 110.4 53.9 -58.6 -36.2 -20.3 2.6 22.3 676 48 E L T 3<5S- 0 0 0 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.307 124.2-103.1 -87.5 8.5 -17.5 3.0 19.9 677 49 E G T < 5S+ 0 0 2 -3,-1.9 -3,-0.2 2,-0.2 -2,-0.1 0.600 95.1 103.7 91.1 12.7 -18.1 -0.3 18.2 678 50 E Q S - 0 0 60 0, 0.0 4,-2.4 0, 0.0 3,-0.2 -0.334 40.5 -99.8 -59.1 158.5 -25.1 -7.4 27.7 683 55 E A H > S+ 0 0 34 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.852 120.6 50.3 -56.1 -43.1 -28.8 -6.7 27.1 684 56 E D H > S+ 0 0 124 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 113.4 45.1 -63.6 -46.1 -29.4 -4.8 30.5 685 57 E A H > S+ 0 0 7 -3,-0.2 4,-2.8 2,-0.2 5,-0.3 0.898 110.6 55.5 -63.4 -39.9 -26.5 -2.5 29.9 686 58 E A H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.905 110.7 44.2 -59.0 -44.6 -27.6 -1.9 26.3 687 59 E R H X S+ 0 0 121 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.933 112.7 52.6 -66.8 -42.7 -31.0 -0.8 27.5 688 60 E L H X S+ 0 0 67 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.936 115.3 38.7 -58.8 -51.4 -29.5 1.4 30.3 689 61 E V H X S+ 0 0 0 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.894 113.2 58.2 -66.6 -36.8 -27.2 3.3 28.0 690 62 E G H <>S+ 0 0 1 -4,-1.9 5,-2.7 -5,-0.3 4,-0.4 0.869 106.9 47.8 -60.3 -39.9 -29.9 3.4 25.3 691 63 E A H ><5S+ 0 0 71 -4,-2.2 3,-0.7 3,-0.2 -1,-0.2 0.895 110.2 51.8 -64.8 -45.3 -32.2 5.1 27.6 692 64 E K H 3<5S+ 0 0 64 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.830 119.9 35.1 -62.2 -30.9 -29.5 7.7 28.7 693 65 E L T 3<5S- 0 0 1 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.317 107.6-119.0-109.5 6.5 -28.8 8.5 25.0 694 66 E D T < 5 + 0 0 119 -3,-0.7 2,-0.2 -4,-0.4 -3,-0.2 0.906 49.9 173.6 53.4 48.6 -32.4 8.2 23.6 695 67 E L < - 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