==== 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 METAL BINDING PROTEIN 28-JAN-10 3LLE . COMPND 2 MOLECULE: PROTEIN S100-B; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.H.CHARPENTIER,D.J.WEBER,P.W.WILDER . 180 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9849.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 2.2 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 . 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 . 8 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 50.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+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 1 0 0 0 0 0 0 6 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL 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 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 0 A M 0 0 143 0, 0.0 2,-0.1 0, 0.0 131,-0.1 0.000 360.0 360.0 360.0 167.6 3.6 -11.6 -7.9 2 1 A S > - 0 0 18 129,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.360 360.0-111.5 -81.9 165.1 2.5 -12.1 -11.5 3 2 A E H > S+ 0 0 115 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.897 120.5 52.7 -60.9 -42.0 2.5 -9.3 -14.2 4 3 A L H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.887 108.8 48.6 -58.0 -49.2 -1.3 -9.5 -14.1 5 4 A E H > S+ 0 0 3 126,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.896 110.4 50.0 -60.9 -41.0 -1.5 -9.0 -10.4 6 5 A K H X S+ 0 0 96 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.890 112.7 48.4 -62.9 -43.2 0.9 -6.1 -10.4 7 6 A A H X S+ 0 0 7 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.913 109.9 51.6 -61.7 -43.1 -1.3 -4.5 -13.2 8 7 A V H X S+ 0 0 1 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.952 110.8 47.9 -61.5 -49.8 -4.5 -5.1 -11.2 9 8 A V H X S+ 0 0 66 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.894 110.4 52.2 -58.8 -40.8 -3.0 -3.4 -8.1 10 9 A A H X S+ 0 0 27 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.887 108.8 50.8 -60.6 -40.4 -1.8 -0.5 -10.2 11 10 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.928 112.5 45.9 -64.4 -44.0 -5.4 -0.1 -11.6 12 11 A I H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.923 111.4 53.2 -65.4 -42.0 -6.9 -0.1 -8.1 13 12 A D H X S+ 0 0 70 -4,-2.7 4,-1.6 -5,-0.2 -2,-0.2 0.936 110.9 44.0 -62.1 -50.7 -4.2 2.4 -6.9 14 13 A V H X S+ 0 0 6 -4,-2.5 4,-1.2 2,-0.2 5,-0.2 0.927 110.4 56.8 -64.8 -39.1 -4.9 5.0 -9.7 15 14 A F H >X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.2 3,-0.7 0.935 110.3 44.2 -51.8 -48.1 -8.7 4.6 -9.3 16 15 A H H 3X S+ 0 0 15 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.780 100.8 67.6 -72.0 -25.4 -8.4 5.5 -5.6 17 16 A Q H 3< S+ 0 0 89 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.863 117.7 25.9 -61.8 -29.8 -6.0 8.3 -6.3 18 17 A Y H X< S+ 0 0 9 -4,-1.2 3,-1.3 -3,-0.7 4,-0.4 0.800 120.1 54.5 -97.4 -40.6 -9.0 10.1 -7.9 19 18 A S H 3< S+ 0 0 0 -4,-3.0 8,-0.5 1,-0.3 3,-0.4 0.831 103.8 57.6 -69.3 -30.5 -12.0 8.5 -6.2 20 19 A G T 3< S+ 0 0 32 -4,-1.9 -1,-0.3 1,-0.2 5,-0.1 0.321 84.4 85.4 -77.3 3.3 -10.6 9.4 -2.7 21 20 A R S < S+ 0 0 121 -3,-1.3 2,-0.3 1,-0.2 -1,-0.2 0.951 98.9 5.0 -76.8 -45.3 -10.5 13.2 -3.5 22 21 A E S S- 0 0 76 -4,-0.4 -1,-0.2 -3,-0.4 7,-0.2 -0.955 108.1 -24.5-139.9 160.0 -14.1 14.1 -2.6 23 22 A G S S+ 0 0 43 -2,-0.3 2,-0.3 -3,-0.1 5,-0.0 -0.120 118.2 31.6 45.4-134.1 -17.3 12.7 -1.3 24 23 A D S > S- 0 0 61 1,-0.2 3,-1.1 2,-0.1 -2,-0.3 -0.433 73.7-153.6 -52.1 114.2 -17.7 9.0 -1.6 25 24 A K T 3 S+ 0 0 84 -2,-0.3 -1,-0.2 1,-0.2 -4,-0.1 0.604 89.6 51.7 -74.0 -9.8 -14.1 7.8 -1.4 26 25 A H T 3 S+ 0 0 48 -6,-0.1 45,-0.4 -7,-0.1 2,-0.3 0.295 105.2 59.7-109.9 6.9 -14.8 4.7 -3.4 27 26 A K S < S- 0 0 48 -3,-1.1 2,-0.6 -8,-0.5 43,-0.2 -0.957 75.8-124.0-133.0 156.1 -16.6 6.3 -6.4 28 27 A L B -A 69 0A 0 41,-2.6 41,-2.9 -2,-0.3 2,-0.1 -0.875 22.0-159.1 -97.5 115.5 -15.6 8.9 -9.0 29 28 A K > - 0 0 67 -2,-0.6 4,-2.4 39,-0.2 3,-0.3 -0.382 44.1 -88.1 -76.0 173.6 -17.9 11.9 -9.3 30 29 A K H > S+ 0 0 84 37,-0.3 4,-2.4 1,-0.2 5,-0.2 0.901 127.9 50.9 -55.0 -46.3 -17.8 13.8 -12.5 31 30 A S H > S+ 0 0 47 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.884 113.4 45.0 -56.2 -42.6 -14.9 16.1 -11.4 32 31 A E H > S+ 0 0 0 -3,-0.3 4,-2.9 2,-0.2 -1,-0.2 0.872 113.0 50.7 -70.0 -38.9 -12.8 13.2 -10.3 33 32 A L H X S+ 0 0 2 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.931 110.2 49.6 -66.1 -43.1 -13.6 11.2 -13.5 34 33 A K H X S+ 0 0 82 -4,-2.4 4,-2.9 -5,-0.2 14,-0.3 0.941 113.0 47.9 -59.6 -48.9 -12.7 14.2 -15.8 35 34 A E H X S+ 0 0 67 -4,-1.9 4,-2.1 -5,-0.2 5,-0.3 0.923 111.8 49.4 -58.8 -48.6 -9.4 14.6 -13.8 36 35 A L H X>S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 5,-0.6 0.953 113.7 45.4 -59.0 -47.9 -8.6 10.9 -14.1 37 36 A I H X5S+ 0 0 3 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.943 115.4 46.7 -61.1 -45.6 -9.2 10.8 -17.9 38 37 A N H <5S+ 0 0 38 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.818 123.6 31.8 -68.2 -34.2 -7.3 14.0 -18.6 39 38 A N H <5S+ 0 0 101 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.761 132.8 24.2 -97.4 -25.9 -4.2 13.1 -16.5 40 39 A E H <5S+ 0 0 34 -4,-2.7 56,-0.4 -5,-0.3 53,-0.3 0.544 122.0 44.3-120.3 -16.3 -4.1 9.3 -16.8 41 40 A L >X< + 0 0 2 -4,-1.6 4,-2.3 -5,-0.6 3,-0.9 0.027 66.2 125.8-120.8 32.5 -5.9 8.3 -20.1 42 41 A S T 34 S+ 0 0 68 1,-0.3 5,-0.1 2,-0.2 -1,-0.1 0.688 74.3 52.9 -69.4 -18.4 -4.5 10.8 -22.5 43 42 A H T 34 S+ 0 0 113 -3,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.756 116.6 37.6 -82.3 -28.7 -3.3 8.1 -25.0 44 43 A F T <4 S+ 0 0 47 -3,-0.9 2,-0.3 1,-0.2 -2,-0.2 0.728 122.9 31.3 -92.7 -25.9 -6.7 6.4 -25.2 45 44 A L S < S- 0 0 50 -4,-2.3 -1,-0.2 -8,-0.2 2,-0.1 -0.961 81.6-106.4-135.4 152.0 -9.0 9.4 -25.0 46 45 A E - 0 0 179 -2,-0.3 -3,-0.1 1,-0.1 -5,-0.0 -0.443 53.6 -88.1 -68.7 147.0 -9.0 13.1 -26.1 47 46 A E - 0 0 121 -5,-0.1 2,-0.6 -2,-0.1 -1,-0.1 -0.371 44.4-123.3 -52.3 133.8 -8.6 15.7 -23.4 48 47 A I + 0 0 10 -14,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.750 48.9 150.8 -89.7 120.0 -12.0 16.6 -22.0 49 48 A K + 0 0 166 -2,-0.6 2,-0.4 1,-0.1 -1,-0.2 0.393 52.7 72.9-123.9 -6.1 -12.7 20.3 -22.4 50 49 A E >> - 0 0 106 1,-0.1 4,-1.4 0, 0.0 3,-0.6 -0.958 69.5-140.1-120.6 133.8 -16.5 20.4 -22.7 51 50 A Q H 3> S+ 0 0 109 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.855 103.2 61.0 -53.4 -41.1 -19.1 19.7 -20.0 52 51 A E H 3> S+ 0 0 138 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.895 101.9 51.7 -56.2 -39.3 -21.2 17.8 -22.6 53 52 A V H <> S+ 0 0 69 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.913 110.7 47.5 -64.5 -46.0 -18.4 15.2 -23.1 54 53 A V H X S+ 0 0 3 -4,-1.4 4,-2.6 2,-0.2 5,-0.3 0.909 112.8 50.1 -58.5 -48.2 -18.1 14.6 -19.2 55 54 A D H X S+ 0 0 58 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.948 112.6 46.4 -59.3 -44.7 -21.9 14.3 -18.9 56 55 A K H X S+ 0 0 146 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.906 112.0 49.0 -68.4 -45.0 -22.0 11.7 -21.8 57 56 A V H X S+ 0 0 32 -4,-2.5 4,-2.1 2,-0.2 5,-0.2 0.957 114.9 45.7 -59.3 -47.1 -19.1 9.6 -20.5 58 57 A M H X S+ 0 0 5 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.948 112.4 51.2 -62.0 -42.5 -20.6 9.5 -17.0 59 58 A E H < S+ 0 0 148 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.930 112.2 46.1 -61.2 -42.9 -24.1 8.7 -18.4 60 59 A T H < S+ 0 0 84 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.820 118.3 42.0 -68.9 -36.1 -22.7 5.8 -20.5 61 60 A L H < S+ 0 0 12 -4,-2.1 2,-1.9 -5,-0.2 -1,-0.2 0.761 91.1 89.7 -77.4 -34.1 -20.5 4.3 -17.5 62 61 A D >< + 0 0 21 -4,-2.6 3,-0.9 -5,-0.2 5,-0.2 -0.445 44.7 163.1 -81.3 75.1 -23.1 4.7 -14.8 63 62 A S T 3 S+ 0 0 109 -2,-1.9 -1,-0.2 1,-0.2 6,-0.1 0.685 75.2 48.5 -63.6 -23.8 -25.0 1.4 -14.9 64 63 A D T 3 S- 0 0 91 4,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.579 103.8-128.0 -97.7 -9.1 -26.6 1.7 -11.5 65 64 A G < + 0 0 60 -3,-0.9 -2,-0.1 3,-0.1 -3,-0.1 0.663 69.7 126.0 79.6 17.1 -27.8 5.2 -12.0 66 65 A D S S- 0 0 71 2,-0.3 3,-0.1 1,-0.0 -1,-0.1 0.407 79.3-114.3 -86.4 3.4 -26.3 6.8 -8.8 67 66 A G S S+ 0 0 37 1,-0.2 -37,-0.3 -5,-0.2 2,-0.3 0.489 86.3 87.6 80.6 1.4 -24.5 9.5 -10.8 68 67 A E S S- 0 0 42 -39,-0.1 2,-0.7 -10,-0.1 -2,-0.3 -0.886 76.9-119.0-130.3 163.9 -21.0 8.2 -10.0 69 68 A C B -A 28 0A 0 -41,-2.9 -41,-2.6 -2,-0.3 -7,-0.1 -0.891 30.6-166.7-109.4 111.2 -18.6 5.7 -11.4 70 69 A D > - 0 0 33 -2,-0.7 4,-2.1 -43,-0.2 -43,-0.1 -0.269 40.2 -91.6 -88.0-177.8 -17.8 2.8 -8.9 71 70 A F H > S+ 0 0 13 -45,-0.4 4,-2.3 1,-0.2 5,-0.2 0.922 124.8 51.3 -68.8 -38.6 -14.9 0.4 -9.4 72 71 A Q H > S+ 0 0 121 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.919 112.9 46.8 -58.6 -44.0 -16.9 -2.2 -11.3 73 72 A E H > S+ 0 0 10 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.829 109.2 54.7 -68.0 -33.4 -18.2 0.4 -13.7 74 73 A F H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.880 106.5 51.5 -65.4 -42.6 -14.6 1.8 -14.1 75 74 A M H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.900 110.3 49.1 -60.5 -39.8 -13.4 -1.7 -15.1 76 75 A A H X S+ 0 0 44 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.898 109.9 52.2 -65.5 -35.5 -16.2 -1.8 -17.7 77 76 A F H X S+ 0 0 3 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.942 107.8 51.3 -67.4 -45.7 -15.1 1.7 -18.9 78 77 A V H X S+ 0 0 0 -4,-2.8 4,-0.8 1,-0.2 -1,-0.2 0.898 109.6 49.9 -56.4 -41.7 -11.5 0.5 -19.3 79 78 A A H >< S+ 0 0 7 -4,-1.9 3,-0.7 1,-0.2 -1,-0.2 0.923 110.1 51.9 -65.2 -42.4 -12.7 -2.4 -21.4 80 79 A M H >< S+ 0 0 100 -4,-2.2 3,-1.2 1,-0.2 -2,-0.2 0.920 109.3 46.2 -59.1 -47.8 -14.8 -0.1 -23.6 81 80 A I H 3< S+ 0 0 23 -4,-2.3 -1,-0.2 1,-0.3 3,-0.2 0.584 110.2 55.4 -78.6 -8.0 -12.0 2.4 -24.5 82 81 A T T XX + 0 0 2 -4,-0.8 3,-2.1 -3,-0.7 4,-0.6 0.231 67.7 111.7-104.8 13.4 -9.5 -0.3 -25.3 83 82 A T G X4 S+ 0 0 99 -3,-1.2 3,-1.0 1,-0.3 4,-0.4 0.877 72.1 60.5 -57.0 -37.0 -11.4 -2.2 -27.9 84 83 A A G 34 S+ 0 0 79 1,-0.2 -1,-0.3 -3,-0.2 4,-0.3 0.657 96.7 65.0 -63.0 -14.4 -9.0 -1.1 -30.7 85 84 A C G X4 S+ 0 0 30 -3,-2.1 3,-1.8 1,-0.2 4,-0.3 0.819 80.8 74.9 -77.6 -33.2 -6.1 -2.8 -29.0 86 85 A H G X< S+ 0 0 21 -3,-1.0 3,-1.9 -4,-0.6 4,-0.4 0.820 85.1 61.1 -58.7 -42.6 -7.2 -6.4 -29.1 87 86 A E G > S+ 0 0 133 -4,-0.4 3,-0.6 1,-0.3 -1,-0.3 0.758 98.1 63.1 -55.0 -24.6 -6.4 -7.1 -32.8 88 87 A F G < S+ 0 0 169 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.583 97.6 56.1 -75.7 -9.8 -2.7 -6.2 -32.0 89 88 A F G < 0 0 66 -3,-1.9 -1,-0.2 -4,-0.3 -2,-0.2 0.445 360.0 360.0-105.0 -3.8 -2.4 -9.2 -29.6 90 89 A E < 0 0 132 -3,-0.6 27,-0.0 -4,-0.4 17,-0.0 -0.845 360.0 360.0-101.0 360.0 -3.4 -11.9 -32.0 91 !* 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 92 0 B M 0 0 104 0, 0.0 -51,-0.1 0, 0.0 -52,-0.0 0.000 360.0 360.0 360.0 148.1 2.1 6.3 -21.2 93 1 B S > - 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0 0 60 -2,-0.6 4,-2.3 39,-0.2 3,-0.4 -0.408 42.5 -88.8 -83.0 175.1 -12.8 -21.3 -22.7 121 29 B K H > S+ 0 0 80 37,-0.3 4,-2.4 1,-0.2 5,-0.2 0.866 126.7 51.6 -54.8 -42.2 -12.7 -23.2 -19.3 122 30 B S H > S+ 0 0 55 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.845 113.9 45.8 -67.9 -29.9 -9.3 -24.9 -19.8 123 31 B E H > S+ 0 0 2 -3,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.883 111.9 49.9 -78.7 -39.5 -7.7 -21.4 -20.6 124 32 B L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.883 109.2 53.7 -62.4 -42.7 -9.5 -19.7 -17.6 125 33 B K H X S+ 0 0 57 -4,-2.4 4,-2.6 -5,-0.2 14,-0.3 0.922 110.9 45.2 -55.5 -51.0 -8.2 -22.5 -15.3 126 34 B E H X S+ 0 0 82 -4,-1.5 4,-2.9 2,-0.2 5,-0.4 0.923 112.8 50.6 -61.7 -44.7 -4.6 -21.9 -16.4 127 35 B L H X>S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.5 0.947 113.9 44.8 -61.1 -47.0 -4.9 -18.1 -16.1 128 36 B I H X5S+ 0 0 2 -4,-2.8 4,-1.6 1,-0.2 8,-0.2 0.941 117.9 43.3 -62.9 -45.1 -6.3 -18.3 -12.6 129 37 B N H <5S+ 0 0 28 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.841 124.1 33.7 -71.2 -37.7 -3.8 -20.9 -11.4 130 38 B N H <5S+ 0 0 82 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.797 132.1 24.5 -85.7 -35.2 -0.7 -19.3 -13.0 131 39 B E H <5S+ 0 0 34 -4,-2.8 -126,-0.4 -5,-0.4 -129,-0.3 0.568 120.4 46.3-114.4 -12.9 -1.5 -15.6 -12.8 132 40 B L >X< + 0 0 0 -4,-1.6 4,-2.4 -5,-0.5 3,-1.1 -0.018 65.2 128.6-118.9 32.8 -4.0 -15.1 -9.9 133 41 B S T 34 S+ 0 0 77 1,-0.3 5,-0.1 2,-0.2 -1,-0.1 0.706 74.6 49.9 -68.2 -22.4 -2.3 -17.2 -7.2 134 42 B H T 34 S+ 0 0 130 -3,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.739 117.4 39.7 -81.5 -25.8 -2.3 -14.3 -4.6 135 43 B F T <4 S+ 0 0 54 -3,-1.1 2,-0.3 1,-0.2 -2,-0.2 0.712 120.8 28.4 -95.0 -27.1 -6.0 -13.5 -5.2 136 44 B L S < S- 0 0 53 -4,-2.4 -1,-0.2 -8,-0.2 3,-0.1 -0.993 79.9-101.9-140.5 150.9 -7.5 -17.0 -5.5 137 45 B E - 0 0 181 -2,-0.3 -3,-0.1 1,-0.1 -5,-0.0 -0.305 52.6 -93.8 -63.9 142.4 -7.0 -20.6 -4.4 138 46 B E - 0 0 130 -5,-0.1 2,-0.6 1,-0.1 -1,-0.1 -0.368 38.9-132.8 -55.4 137.0 -5.5 -23.0 -7.0 139 47 B I + 0 0 10 -14,-0.3 -10,-0.1 1,-0.1 -1,-0.1 -0.895 39.9 156.4 -98.4 124.2 -8.2 -24.8 -8.9 140 48 B K + 0 0 150 -2,-0.6 2,-0.4 1,-0.1 -1,-0.1 0.559 53.2 73.3-116.7 -17.1 -7.6 -28.5 -9.2 141 49 B E S >> S- 0 0 126 1,-0.1 4,-1.3 0, 0.0 3,-0.6 -0.844 70.0-138.6-105.7 137.3 -11.2 -29.9 -9.8 142 50 B Q H 3> S+ 0 0 108 -2,-0.4 4,-2.4 1,-0.2 3,-0.2 0.871 103.7 59.3 -53.8 -45.3 -13.3 -29.6 -13.0 143 51 B E H 3> S+ 0 0 142 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.804 103.9 52.4 -56.0 -34.3 -16.5 -28.8 -11.0 144 52 B V H <> S+ 0 0 58 -3,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.871 109.4 47.2 -71.8 -39.1 -14.8 -25.7 -9.5 145 53 B V H X S+ 0 0 0 -4,-1.3 4,-2.7 -3,-0.2 -2,-0.2 0.894 109.4 55.6 -67.1 -42.9 -13.8 -24.3 -12.9 146 54 B D H X S+ 0 0 59 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.909 109.5 45.7 -51.6 -48.5 -17.3 -24.9 -14.2 147 55 B K H X S+ 0 0 129 -4,-1.6 4,-2.7 2,-0.2 -1,-0.2 0.877 110.4 52.5 -68.1 -39.9 -18.8 -22.8 -11.3 148 56 B V H X S+ 0 0 33 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.973 113.7 44.4 -60.2 -47.5 -16.2 -20.0 -11.8 149 57 B M H X S+ 0 0 4 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.926 112.9 51.4 -62.7 -41.2 -17.2 -19.8 -15.5 150 58 B E H < S+ 0 0 140 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.862 109.0 52.0 -63.6 -38.4 -20.9 -20.1 -14.7 151 59 B T H < S+ 0 0 96 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.888 119.1 33.1 -69.1 -33.5 -20.6 -17.2 -12.2 152 60 B L H < S+ 0 0 15 -4,-1.9 2,-1.9 -5,-0.2 -2,-0.2 0.597 88.1 98.5 -97.3 -15.2 -18.9 -14.8 -14.6 153 61 B D >< + 0 0 26 -4,-1.9 3,-0.6 -5,-0.2 5,-0.1 -0.496 44.4 169.5 -82.6 81.5 -20.4 -15.8 -18.0 154 62 B S T 3 S+ 0 0 107 -2,-1.9 -1,-0.2 1,-0.2 6,-0.1 0.734 73.4 45.2 -67.7 -26.9 -23.1 -13.0 -18.1 155 63 B D T 3 S- 0 0 95 4,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.647 105.6-123.2 -96.5 -12.6 -24.1 -13.5 -21.7 156 64 B G S < S+ 0 0 59 -3,-0.6 -2,-0.1 3,-0.2 -3,-0.1 0.564 70.4 125.5 93.5 9.0 -24.4 -17.3 -21.5 157 65 B D S S- 0 0 66 2,-0.3 3,-0.1 1,-0.1 -3,-0.1 0.413 78.2-112.3 -84.1 3.7 -22.0 -18.4 -24.3 158 66 B G S S+ 0 0 37 1,-0.2 -37,-0.3 -5,-0.1 2,-0.3 0.418 86.9 81.9 87.6 -1.1 -19.8 -20.8 -22.2 159 67 B E S S- 0 0 46 -39,-0.1 2,-0.6 -10,-0.1 -2,-0.3 -0.849 77.9-114.2-138.4 162.0 -16.7 -18.5 -22.4 160 68 B C B -B 119 0B 0 -41,-2.3 -41,-2.7 -2,-0.3 2,-0.1 -0.914 29.5-167.8-105.5 109.4 -15.2 -15.5 -20.9 161 69 B D > - 0 0 37 -2,-0.6 4,-2.5 -43,-0.2 5,-0.2 -0.306 41.3 -94.5 -85.7 176.7 -14.8 -12.4 -23.2 162 70 B F H > S+ 0 0 16 -45,-0.4 4,-2.5 1,-0.2 5,-0.2 0.920 125.1 52.4 -63.1 -45.4 -12.7 -9.4 -22.2 163 71 B Q H > S+ 0 0 130 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.922 112.3 46.6 -50.9 -45.4 -15.7 -7.4 -20.8 164 72 B E H > S+ 0 0 11 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.890 110.9 52.4 -69.3 -36.6 -16.5 -10.4 -18.5 165 73 B F H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.902 107.3 51.8 -61.7 -42.6 -12.9 -10.9 -17.5 166 74 B M H X S+ 0 0 1 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.892 110.6 48.3 -64.5 -42.7 -12.7 -7.2 -16.5 167 75 B A H X S+ 0 0 39 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.860 109.8 53.2 -59.8 -40.0 -15.9 -7.7 -14.4 168 76 B F H X S+ 0 0 8 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.931 106.3 52.5 -59.6 -44.4 -14.2 -10.8 -12.9 169 77 B V H X S+ 0 0 0 -4,-2.8 4,-1.0 1,-0.2 -2,-0.2 0.925 110.1 48.8 -59.1 -42.3 -11.1 -8.7 -12.0 170 78 B A H >< S+ 0 0 9 -4,-2.0 3,-0.6 1,-0.2 -1,-0.2 0.933 109.6 51.7 -63.4 -41.2 -13.4 -6.3 -10.2 171 79 B M H >< S+ 0 0 103 -4,-2.5 3,-1.3 1,-0.2 4,-0.2 0.891 109.0 49.2 -62.8 -42.5 -15.2 -9.1 -8.3 172 80 B I H 3< S+ 0 0 22 -4,-2.3 3,-0.3 1,-0.3 -1,-0.2 0.673 109.6 55.1 -77.8 -10.2 -11.8 -10.7 -7.0 173 81 B T T XX S+ 0 0 0 -4,-1.0 3,-1.6 -3,-0.6 4,-0.6 0.339 71.5 107.9 -97.1 4.5 -10.7 -7.2 -5.8 174 82 B T G X4 S+ 0 0 97 -3,-1.3 3,-0.6 1,-0.3 4,-0.4 0.854 78.2 51.8 -55.7 -39.2 -13.7 -6.4 -3.6 175 83 B A G 34 S+ 0 0 80 -3,-0.3 4,-0.4 1,-0.2 -1,-0.3 0.697 99.4 68.0 -74.0 -14.9 -11.7 -6.8 -0.4 176 84 B C G X> S+ 0 0 30 -3,-1.6 3,-1.1 1,-0.2 4,-0.7 0.796 79.4 72.2 -75.6 -33.4 -9.0 -4.5 -1.5 177 85 B H H XX S+ 0 0 27 -4,-0.6 3,-1.1 -3,-0.6 4,-0.9 0.843 89.2 59.9 -62.5 -37.6 -10.7 -1.1 -1.5 178 86 B E H 34 S+ 0 0 150 -4,-0.4 3,-0.5 -3,-0.2 -1,-0.3 0.853 102.9 54.5 -58.3 -30.3 -10.9 -0.6 2.2 179 87 B F H <4 S+ 0 0 182 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.661 106.9 51.4 -76.9 -19.9 -7.1 -0.9 2.4 180 88 B F H << 0 0 69 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.621 360.0 360.0 -85.0 -19.1 -6.7 1.9 -0.1 181 89 B E < 0 0 139 -4,-0.9 -155,-0.0 -3,-0.5 -165,-0.0 -0.430 360.0 360.0 -78.6 360.0 -9.0 4.5 1.6