==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CALCIUM-BINDING PROTEIN 21-MAY-04 1VZM . COMPND 2 MOLECULE: OSTEOCALCIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ARGYROSOMUS REGIUS; . AUTHOR C.FRAZAO,D.C.SIMES,R.COELHO,D.ALVES,M.K.WILLIAMSON, . 126 3 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8280.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 88 69.8 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 . 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 . 1 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 57.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.4 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 0 0 0 0 1 1 2 2 1 0 0 0 0 0 0 0 1 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 . 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 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 3 A K 0 0 241 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-176.2 38.2 30.5 11.9 2 4 A E - 0 0 174 1,-0.1 2,-0.2 0, 0.0 0, 0.0 -0.433 360.0-126.8 -69.2 143.1 37.0 30.4 8.4 3 5 A L - 0 0 46 1,-0.1 -1,-0.1 -2,-0.1 2,-0.1 -0.597 16.8-117.4 -89.0 150.7 34.1 28.1 7.5 4 6 A T > - 0 0 78 -2,-0.2 4,-2.8 1,-0.1 5,-0.3 -0.338 34.2-104.9 -74.3 166.7 34.0 25.5 4.8 5 7 A L H > S+ 0 0 161 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.934 123.4 49.5 -57.9 -41.8 31.5 25.9 2.0 6 8 A A H > S+ 0 0 68 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.859 109.7 50.1 -68.5 -37.5 29.4 23.1 3.6 7 9 A Q H > S+ 0 0 51 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.955 111.7 49.0 -61.3 -50.8 29.5 24.6 7.1 8 10 A T H X S+ 0 0 32 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.938 112.1 48.4 -60.1 -44.2 28.4 27.9 5.7 9 11 A X H X S+ 0 0 123 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.897 105.9 57.6 -65.2 -34.7 25.6 26.3 3.8 10 12 A S H X S+ 0 0 58 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.914 109.8 44.8 -64.9 -36.4 24.5 24.3 6.9 11 13 A L H X S+ 0 0 3 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.939 111.3 54.1 -66.1 -43.6 24.0 27.6 8.7 12 14 A R H X S+ 0 0 117 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.877 103.5 55.1 -60.7 -39.0 22.2 29.2 5.7 13 15 A X H X S+ 0 0 109 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.894 109.2 46.9 -63.2 -40.2 19.7 26.4 5.5 14 16 A V H >< S+ 0 0 42 -4,-1.2 3,-1.1 -3,-0.2 4,-0.2 0.939 113.7 47.8 -67.9 -47.1 18.6 26.9 9.1 15 17 A a H >< S+ 0 0 4 -4,-2.4 3,-2.0 1,-0.2 7,-0.7 0.906 100.7 67.1 -63.4 -33.9 18.4 30.6 8.8 16 18 A X H 3< S+ 0 0 151 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.771 100.3 49.2 -61.4 -22.0 16.3 30.3 5.5 17 19 A T T << S+ 0 0 59 -3,-1.1 2,-0.5 -4,-0.6 -1,-0.3 0.387 100.2 71.1-104.5 14.2 13.4 28.8 7.3 18 20 A N <> - 0 0 1 -3,-2.0 4,-2.9 -4,-0.2 5,-0.2 -0.961 69.0-161.4-121.8 99.4 13.4 31.5 10.0 19 21 A M H > S+ 0 0 97 -2,-0.5 4,-2.1 1,-0.2 5,-0.2 0.851 90.3 53.3 -58.7 -30.8 12.2 34.7 8.3 20 22 A A H > S+ 0 0 24 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.922 111.7 42.5 -74.4 -41.4 13.7 36.7 11.1 21 23 A a H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.943 111.1 58.4 -59.0 -46.9 17.1 35.2 10.9 22 24 A D H < S+ 0 0 39 -4,-2.9 4,-0.4 -7,-0.7 -2,-0.2 0.894 108.9 43.1 -49.7 -51.0 16.9 35.4 7.1 23 25 A X H >X S+ 0 0 157 -4,-2.1 3,-1.0 1,-0.2 4,-0.5 0.886 112.9 52.9 -66.5 -37.8 16.3 39.2 7.2 24 26 A M H >X S+ 0 0 69 -4,-1.8 4,-2.3 1,-0.3 3,-0.6 0.850 101.7 59.8 -68.2 -35.2 19.0 39.7 9.8 25 27 A A H 3X S+ 0 0 20 -4,-2.7 4,-0.9 1,-0.2 -1,-0.3 0.619 87.6 77.7 -68.2 -12.8 21.6 37.8 7.7 26 28 A D H <4 S+ 0 0 115 -3,-1.0 -1,-0.2 -4,-0.4 -2,-0.2 0.966 117.9 7.5 -63.6 -47.8 21.2 40.3 4.9 27 29 A A H << S+ 0 0 90 -3,-0.6 -2,-0.2 -4,-0.5 -1,-0.2 0.617 133.0 52.1-106.8 -21.8 23.3 42.9 6.5 28 30 A Q H X S- 0 0 125 -4,-2.3 4,-0.6 -5,-0.2 -3,-0.2 0.525 105.4-123.2 -94.3 -4.7 24.7 41.1 9.6 29 31 A G H X - 0 0 33 -4,-0.9 4,-1.3 -5,-0.3 -1,-0.2 -0.047 30.2 -78.4 81.5 163.0 26.0 38.1 7.6 30 32 A I H > S+ 0 0 15 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.885 122.4 55.7 -72.7 -38.0 25.1 34.5 8.2 31 33 A V H > S+ 0 0 55 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.957 111.9 39.4 -62.7 -48.0 27.3 33.8 11.2 32 34 A A H X S+ 0 0 45 -4,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.816 117.4 51.4 -74.2 -28.4 26.0 36.6 13.5 33 35 A A H X S+ 0 0 0 -4,-1.3 4,-1.5 2,-0.2 5,-0.3 0.967 112.1 46.7 -68.1 -49.4 22.5 36.0 12.3 34 36 A Y H >X S+ 0 0 37 -4,-3.2 4,-3.9 1,-0.2 3,-0.6 0.961 116.1 44.2 -49.6 -59.7 22.8 32.3 13.0 35 37 A Q H 3X S+ 0 0 77 -4,-2.7 4,-2.5 -5,-0.3 -1,-0.2 0.860 106.4 59.6 -64.2 -33.8 24.3 32.9 16.4 36 38 A A H 3< S+ 0 0 69 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.849 121.3 27.2 -59.3 -39.4 21.8 35.6 17.4 37 39 A F H << S+ 0 0 53 -4,-1.5 -2,-0.2 -3,-0.6 -1,-0.2 0.758 138.1 24.5 -90.8 -34.5 18.9 33.1 16.9 38 40 A Y H < S- 0 0 57 -4,-3.9 -3,-0.2 1,-0.3 -2,-0.2 0.476 99.6-118.4-121.4 -0.7 20.7 29.9 17.7 39 41 A G < - 0 0 26 -4,-2.5 -1,-0.3 -5,-0.4 -2,-0.1 -0.254 62.9 -10.6 92.6 177.3 23.8 30.4 19.8 40 42 A P S S- 0 0 114 0, 0.0 -9,-0.0 0, 0.0 -4,-0.0 -0.203 81.0 -99.5 -56.1 137.9 27.5 29.8 19.3 41 43 A I - 0 0 46 1,-0.1 -2,-0.0 -10,-0.1 -10,-0.0 -0.406 34.0-149.2 -57.5 130.5 28.3 27.8 16.2 42 44 A P 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.543 360.0 360.0 -87.3 -11.8 28.9 24.3 17.4 43 45 A F 0 0 122 -36,-0.0 -2,-0.0 0, 0.0 -36,-0.0 -0.272 360.0 360.0-104.2 360.0 31.4 22.9 15.0 44 !* 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 45 4 B E 0 0 200 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -74.9 10.8 22.3 30.7 46 5 B L - 0 0 42 1,-0.1 2,-0.1 4,-0.1 40,-0.0 -0.459 360.0-143.1 -87.8 151.1 7.4 23.1 29.3 47 6 B T > - 0 0 77 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.332 37.5 -96.7 -87.1 174.4 3.9 21.7 30.2 48 7 B L H > S+ 0 0 157 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.941 125.2 47.5 -55.7 -50.0 1.1 21.0 27.8 49 8 B A H > S+ 0 0 65 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.906 112.2 49.1 -62.1 -42.5 -0.6 24.3 28.6 50 9 B Q H > S+ 0 0 54 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.949 112.6 48.3 -62.5 -47.9 2.7 26.3 28.2 51 10 B T H X S+ 0 0 35 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.933 112.9 47.5 -61.6 -45.2 3.4 24.6 24.9 52 11 B X H X S+ 0 0 115 -4,-2.6 4,-2.7 -5,-0.2 -2,-0.2 0.880 106.7 57.9 -66.0 -34.7 -0.1 25.2 23.6 53 12 B S H X S+ 0 0 49 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.905 107.8 47.0 -59.6 -44.2 0.0 28.9 24.7 54 13 B L H X S+ 0 0 3 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.890 111.2 51.4 -64.3 -42.1 3.1 29.4 22.6 55 14 B R H X S+ 0 0 100 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.909 105.9 55.5 -60.3 -43.3 1.5 27.7 19.6 56 15 B X H < S+ 0 0 123 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.889 112.0 42.9 -59.0 -40.7 -1.6 29.8 19.9 57 16 B V H >< S+ 0 0 56 -4,-1.7 3,-1.8 1,-0.2 4,-0.2 0.959 114.6 49.4 -70.1 -46.6 0.5 33.0 19.7 58 17 B b H >< S+ 0 0 1 -4,-2.7 3,-2.2 1,-0.3 7,-0.6 0.885 100.7 64.5 -61.1 -34.9 2.7 31.7 16.8 59 18 B X T 3< S+ 0 0 60 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.697 91.1 65.9 -65.2 -15.6 -0.3 30.6 14.8 60 19 B T T < S+ 0 0 103 -3,-1.8 2,-0.4 -4,-0.4 -1,-0.3 0.549 96.7 63.3 -78.9 -6.3 -1.4 34.2 14.5 61 20 B N S <> S- 0 0 51 -3,-2.2 4,-2.8 -4,-0.2 5,-0.2 -0.985 74.5-148.3-126.0 119.7 1.7 35.0 12.4 62 21 B M H > S+ 0 0 107 -2,-0.4 4,-2.1 1,-0.3 5,-0.1 0.856 98.2 44.7 -61.8 -40.5 2.1 33.2 9.1 63 22 B A H > S+ 0 0 15 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.869 113.8 49.0 -73.9 -34.8 5.9 33.1 9.1 64 23 B b H > S+ 0 0 0 -6,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.919 109.6 54.4 -64.3 -42.9 6.0 32.0 12.8 65 24 B D H X S+ 0 0 6 -4,-2.8 4,-1.3 -7,-0.6 -2,-0.2 0.946 111.5 43.7 -55.9 -47.8 3.4 29.3 11.9 66 25 B X H X S+ 0 0 84 -4,-2.1 4,-1.4 1,-0.2 3,-0.3 0.925 111.9 52.7 -64.9 -44.2 5.6 27.9 9.1 67 26 B M H X S+ 0 0 2 -4,-2.3 4,-3.2 1,-0.2 5,-0.5 0.890 102.0 60.6 -61.4 -36.6 8.8 28.1 11.1 68 27 B A H X S+ 0 0 13 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.879 104.6 48.7 -61.0 -38.7 7.2 26.1 14.0 69 28 B D H < S+ 0 0 98 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.866 117.9 40.7 -67.4 -33.9 6.6 23.2 11.6 70 29 B A H < S+ 0 0 63 -4,-1.4 -2,-0.2 -53,-0.2 -1,-0.2 0.851 136.7 11.1 -81.9 -37.6 10.2 23.3 10.3 71 30 B Q H < S- 0 0 52 -4,-3.2 4,-0.4 -5,-0.2 -3,-0.2 0.485 110.0 -98.6-128.5 -1.9 12.1 24.0 13.6 72 31 B G X - 0 0 33 -4,-2.0 4,-2.1 -5,-0.5 5,-0.2 0.090 37.6 -80.9 95.3 158.0 9.6 23.5 16.4 73 32 B I H > S+ 0 0 13 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.860 122.4 57.4 -66.9 -36.5 7.5 25.9 18.5 74 33 B V H > S+ 0 0 42 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.977 111.7 40.7 -63.0 -50.9 10.2 26.9 20.9 75 34 B A H > S+ 0 0 23 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.931 117.4 49.0 -63.7 -40.5 12.6 28.1 18.2 76 35 B A H X S+ 0 0 0 -4,-2.1 4,-1.9 1,-0.2 5,-0.3 0.942 111.5 47.5 -64.4 -47.6 9.8 29.8 16.3 77 36 B Y H X>S+ 0 0 31 -4,-3.1 4,-3.3 1,-0.2 5,-0.7 0.922 112.1 51.0 -59.1 -45.1 8.3 31.6 19.3 78 37 B Q H X5S+ 0 0 90 -4,-2.3 4,-1.2 -5,-0.3 -1,-0.2 0.885 109.7 50.4 -63.5 -37.8 11.7 32.8 20.3 79 38 B A H <5S+ 0 0 17 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.881 124.7 25.8 -67.6 -37.6 12.5 34.2 16.9 80 39 B F H <5S+ 0 0 52 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.730 135.7 25.1 -99.5 -24.8 9.3 36.1 16.5 81 40 B Y H <5S- 0 0 82 -4,-3.3 -3,-0.2 1,-0.3 -2,-0.1 0.394 99.1-120.9-126.2 -3.9 8.2 36.9 20.1 82 41 B G << - 0 0 24 -4,-1.2 -1,-0.3 -5,-0.7 -2,-0.1 -0.427 64.6 -0.4 95.6-173.9 11.3 36.9 22.2 83 42 B P S S- 0 0 118 0, 0.0 -4,-0.0 0, 0.0 0, 0.0 -0.192 82.9-100.3 -56.2 139.7 12.3 34.8 25.3 84 43 B I - 0 0 30 1,-0.1 2,-0.6 -10,-0.0 -2,-0.0 -0.399 29.5-133.6 -58.7 132.4 9.7 32.2 26.4 85 44 B P 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 -0.020 360.0 360.0 -86.0 36.9 7.8 33.7 29.4 86 45 B F 0 0 139 -2,-0.6 -40,-0.1 -36,-0.0 -2,-0.0 -0.780 360.0 360.0-124.5 360.0 7.9 30.7 31.5 87 !* 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 88 5 C L 0 0 103 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.4 -2.3 19.0 -12.4 89 6 C T > - 0 0 72 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.380 360.0-102.7 -81.9 172.3 1.0 20.3 -13.6 90 7 C L H > S+ 0 0 160 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.906 123.5 48.4 -61.2 -40.9 3.8 21.4 -11.2 91 8 C A H > S+ 0 0 62 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.891 111.5 49.2 -66.3 -43.0 2.9 25.1 -11.8 92 9 C Q H > S+ 0 0 58 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.919 111.1 50.9 -57.8 -45.5 -0.9 24.5 -11.3 93 10 C T H X S+ 0 0 25 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.930 112.6 45.3 -64.6 -46.3 -0.1 22.6 -8.1 94 11 C X H X S+ 0 0 108 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.881 107.2 58.5 -68.6 -34.0 2.1 25.4 -6.8 95 12 C S H X S+ 0 0 50 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.861 106.1 49.8 -60.0 -37.4 -0.5 28.1 -7.8 96 13 C L H X S+ 0 0 4 -4,-1.6 4,-2.9 2,-0.2 -1,-0.2 0.898 108.6 52.4 -68.7 -39.1 -3.0 26.3 -5.6 97 14 C R H X S+ 0 0 100 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.923 106.4 53.9 -58.4 -41.8 -0.5 26.3 -2.7 98 15 C X H < S+ 0 0 124 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.887 112.3 43.8 -63.7 -37.8 0.0 30.0 -3.1 99 16 C V H >< S+ 0 0 58 -4,-1.7 3,-1.8 1,-0.2 -2,-0.2 0.963 113.8 49.9 -67.7 -49.3 -3.7 30.7 -2.8 100 17 C C H >< S+ 0 0 0 -4,-2.9 3,-2.0 1,-0.3 7,-0.5 0.835 100.0 65.2 -58.4 -35.3 -4.2 28.3 0.1 101 18 C X T 3< S+ 0 0 57 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.697 91.5 64.6 -66.2 -17.0 -1.3 29.9 2.0 102 19 C T T < S+ 0 0 107 -3,-1.8 2,-0.5 -4,-0.4 -1,-0.3 0.514 96.3 66.2 -81.5 -0.9 -3.3 33.1 2.3 103 20 C N S <> S- 0 0 46 -3,-2.0 4,-2.9 -4,-0.2 5,-0.2 -0.983 74.0-148.9-125.7 115.5 -5.9 31.3 4.4 104 21 C M H > S+ 0 0 120 -2,-0.5 4,-1.7 1,-0.2 -1,-0.1 0.858 98.2 42.6 -53.1 -46.6 -4.9 30.1 7.8 105 22 C A H > S+ 0 0 41 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.867 115.2 48.9 -73.0 -36.2 -7.2 27.1 7.9 106 23 C C H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.921 108.0 55.1 -62.9 -44.8 -6.5 26.1 4.3 107 24 C D H X S+ 0 0 6 -4,-2.9 4,-1.3 -7,-0.5 -2,-0.2 0.921 111.2 45.1 -55.8 -46.0 -2.8 26.4 4.9 108 25 C X H X S+ 0 0 94 -4,-1.7 4,-1.4 -5,-0.2 3,-0.3 0.933 111.8 51.5 -68.3 -40.6 -3.1 23.9 7.9 109 26 C M H X>S+ 0 0 48 -4,-2.5 4,-3.4 1,-0.2 5,-0.6 0.834 101.6 61.8 -66.2 -33.2 -5.4 21.5 5.9 110 27 C A H X5S+ 0 0 17 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.906 105.6 47.1 -61.2 -38.6 -2.9 21.4 3.0 111 28 C D H <5S+ 0 0 96 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.862 120.2 38.6 -68.8 -32.6 -0.3 19.9 5.4 112 29 C A H <5S+ 0 0 84 -4,-1.4 -2,-0.2 1,-0.1 -1,-0.2 0.911 135.7 13.5 -85.3 -38.5 -2.8 17.4 6.8 113 30 C Q H <5S- 0 0 126 -4,-3.4 4,-0.4 1,-0.2 -3,-0.2 0.446 110.0-102.9-119.0 -5.4 -4.8 16.3 3.7 114 31 C G X< - 0 0 32 -4,-1.5 4,-2.1 -5,-0.6 -1,-0.2 0.049 38.2 -78.0 87.2 158.5 -2.7 17.7 0.8 115 32 C I H > S+ 0 0 21 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.854 122.6 54.7 -68.4 -37.0 -3.2 20.7 -1.4 116 33 C V H > S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.970 113.1 42.8 -63.6 -47.7 -5.9 19.4 -3.7 117 34 C A H > S+ 0 0 30 -4,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.914 115.7 49.6 -63.5 -38.1 -8.2 18.4 -0.8 118 35 C A H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 5,-0.3 0.938 112.4 46.5 -65.4 -48.5 -7.4 21.7 1.0 119 36 C Y H X>S+ 0 0 32 -4,-3.1 4,-3.0 1,-0.2 5,-1.3 0.926 112.4 50.9 -61.7 -45.3 -8.1 23.9 -2.0 120 37 C Q H <5S+ 0 0 100 -4,-2.6 -1,-0.2 -5,-0.3 -2,-0.2 0.872 110.9 50.0 -61.0 -35.7 -11.3 22.0 -2.8 121 38 C A H <5S+ 0 0 64 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.810 124.5 24.9 -71.4 -33.3 -12.5 22.4 0.8 122 39 C F H <5S+ 0 0 78 -4,-1.7 -2,-0.2 -3,-0.3 -3,-0.2 0.684 136.4 21.9-106.0 -24.3 -11.9 26.2 1.0 123 40 C Y T <5S- 0 0 87 -4,-3.0 -3,-0.2 1,-0.3 -2,-0.1 0.597 99.7-118.8-123.0 -23.5 -12.1 27.5 -2.6 124 41 C G < + 0 0 18 -5,-1.3 -1,-0.3 -4,-0.2 -2,-0.2 -0.719 62.1 3.1 118.4-169.6 -14.0 24.9 -4.7 125 42 C P S S- 0 0 118 0, 0.0 -4,-0.0 0, 0.0 0, 0.0 -0.199 86.5 -91.3 -55.0 143.6 -13.4 22.7 -7.7 126 43 C I - 0 0 38 1,-0.1 -10,-0.0 -10,-0.0 -6,-0.0 -0.336 37.4-139.5 -55.5 128.9 -9.8 22.8 -9.0 127 44 C P 0 0 79 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.400 360.0 360.0 -85.6 4.5 -10.0 25.5 -11.7 128 45 C F 0 0 145 -36,-0.0 -2,-0.0 0, 0.0 0, 0.0 -0.764 360.0 360.0-112.4 360.0 -7.8 23.7 -14.3