==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CALCIUM-BINDING PROTEIN 11-OCT-95 1LIN . COMPND 2 MOLECULE: CALMODULIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR M.VANDONSELAAR,R.A.HICKIE,J.W.QUAIL,L.T.J.DELBAERE . 146 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9158.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 101 69.2 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 . 6 4.1 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 . 10 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 46.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.1 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 0 0 0 0 1 1 2 3 0 0 1 0 0 0 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 . 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 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 Q 0 0 221 0, 0.0 2,-0.1 0, 0.0 70,-0.0 0.000 360.0 360.0 360.0 167.9 21.8 12.6 -0.5 2 4 A L - 0 0 64 1,-0.1 2,-0.1 4,-0.1 69,-0.0 -0.288 360.0-148.8 -54.2 116.7 18.3 13.1 0.8 3 5 A T > - 0 0 64 -2,-0.1 4,-1.7 1,-0.1 -1,-0.1 -0.484 22.6-117.2 -84.6 165.7 16.4 9.8 0.6 4 6 A E H > S+ 0 0 171 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.882 116.7 57.7 -70.1 -32.6 12.7 9.6 -0.0 5 7 A E H > S+ 0 0 124 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.925 105.8 49.6 -61.6 -43.7 12.3 8.0 3.4 6 8 A Q H > S+ 0 0 66 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.882 106.8 56.3 -63.9 -37.5 13.9 11.0 5.0 7 9 A I H X S+ 0 0 61 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.939 109.7 43.6 -60.9 -49.4 11.6 13.4 3.1 8 10 A A H X S+ 0 0 67 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.877 114.1 52.0 -63.9 -37.7 8.5 11.7 4.4 9 11 A E H X S+ 0 0 86 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.931 109.6 48.7 -63.8 -43.3 10.0 11.6 7.9 10 12 A F H X S+ 0 0 29 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.774 107.6 54.8 -68.0 -26.8 10.8 15.3 7.7 11 13 A K H X S+ 0 0 109 -4,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.839 108.3 50.0 -72.9 -33.9 7.2 16.0 6.6 12 14 A E H X S+ 0 0 91 -4,-1.6 4,-0.6 2,-0.2 -2,-0.2 0.935 111.4 47.4 -66.3 -48.4 6.1 14.2 9.7 13 15 A A H >X S+ 0 0 30 -4,-2.3 3,-2.0 1,-0.2 4,-0.7 0.934 106.8 58.8 -58.4 -44.6 8.4 16.3 11.9 14 16 A F H >X S+ 0 0 5 -4,-2.5 4,-2.5 1,-0.3 3,-1.5 0.903 100.1 56.7 -53.3 -42.4 7.2 19.4 10.1 15 17 A S H 3< S+ 0 0 52 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.680 94.3 66.6 -66.7 -16.2 3.6 18.6 11.2 16 18 A L H << S+ 0 0 28 -3,-2.0 -1,-0.3 -4,-0.6 -2,-0.2 0.771 112.5 33.5 -73.7 -24.3 4.7 18.6 14.9 17 19 A F H << S+ 0 0 51 -3,-1.5 2,-2.5 -4,-0.7 9,-0.2 0.815 106.4 69.4 -93.1 -43.2 5.4 22.3 14.5 18 20 A D >< + 0 0 13 -4,-2.5 3,-1.5 1,-0.2 5,-0.2 -0.437 64.0 168.6 -78.0 71.5 2.7 23.2 12.1 19 21 A K T 3 S+ 0 0 97 -2,-2.5 -1,-0.2 1,-0.3 6,-0.1 0.879 71.4 44.7 -52.5 -51.0 -0.1 22.6 14.7 20 22 A D T 3 S- 0 0 105 -3,-0.2 -1,-0.3 4,-0.2 -2,-0.1 0.437 105.1-125.9 -76.5 -1.9 -3.0 24.2 12.7 21 23 A G < + 0 0 55 -3,-1.5 -2,-0.1 -6,-0.1 4,-0.1 0.698 67.2 134.8 65.3 23.4 -2.0 22.5 9.5 22 24 A D S S- 0 0 90 2,-0.3 -1,-0.1 1,-0.1 3,-0.1 0.435 77.6-108.6 -83.3 3.3 -1.9 25.6 7.5 23 25 A G S S+ 0 0 33 1,-0.2 40,-0.6 -5,-0.2 2,-0.3 0.463 90.1 84.4 86.9 1.0 1.5 24.6 5.9 24 26 A T E -A 62 0A 30 38,-0.2 2,-0.5 39,-0.1 -2,-0.3 -0.958 67.6-137.1-135.4 152.1 3.6 27.1 7.8 25 27 A I E -A 61 0A 7 36,-2.1 36,-1.9 -2,-0.3 2,-0.2 -0.952 26.6-166.0-107.8 124.4 5.3 27.3 11.2 26 28 A T > - 0 0 25 -2,-0.5 4,-2.4 -9,-0.2 5,-0.2 -0.541 38.4-100.2-102.9 173.5 4.8 30.6 12.9 27 29 A T H > S+ 0 0 40 1,-0.2 4,-2.8 32,-0.2 5,-0.1 0.873 124.1 57.0 -58.7 -35.2 6.7 32.1 15.9 28 30 A K H > S+ 0 0 152 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.926 108.8 44.1 -62.3 -48.1 3.6 31.1 18.0 29 31 A E H > S+ 0 0 13 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.894 113.6 50.1 -64.5 -41.3 3.9 27.5 16.9 30 32 A L H X S+ 0 0 19 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.915 110.4 52.6 -63.4 -40.5 7.6 27.4 17.5 31 33 A G H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.923 108.6 47.6 -62.3 -46.2 7.0 29.0 20.9 32 34 A T H X S+ 0 0 61 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.869 112.3 49.5 -66.9 -33.0 4.5 26.3 22.0 33 35 A V H X S+ 0 0 5 -4,-1.9 4,-1.1 2,-0.2 -2,-0.2 0.927 112.0 49.1 -70.7 -42.1 6.7 23.4 20.9 34 36 A M H <>S+ 0 0 40 -4,-2.5 5,-2.6 1,-0.2 3,-0.4 0.899 109.8 50.9 -63.7 -39.8 9.7 24.9 22.7 35 37 A R H ><5S+ 0 0 125 -4,-2.4 3,-1.9 1,-0.2 -1,-0.2 0.871 104.3 57.9 -65.7 -33.1 7.7 25.4 25.8 36 38 A S H 3<5S+ 0 0 26 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.791 104.4 53.3 -67.1 -22.6 6.5 21.7 25.6 37 39 A L T 3<5S- 0 0 54 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.199 125.6-104.2 -94.9 15.1 10.2 20.8 25.7 38 40 A G T < 5S+ 0 0 66 -3,-1.9 -3,-0.2 1,-0.3 2,-0.2 0.575 82.4 127.7 75.1 8.3 10.7 22.9 28.9 39 41 A Q < - 0 0 73 -5,-2.6 -1,-0.3 -6,-0.2 -2,-0.1 -0.607 45.6-155.7 -93.1 159.5 12.4 25.7 27.0 40 42 A N + 0 0 135 -2,-0.2 2,-0.1 -3,-0.1 -9,-0.1 -0.615 14.9 179.0-140.8 79.5 11.3 29.3 27.4 41 43 A P - 0 0 10 0, 0.0 2,-0.2 0, 0.0 -6,-0.0 -0.426 25.0-125.2 -79.4 153.7 12.1 31.7 24.5 42 44 A T > - 0 0 68 -2,-0.1 4,-2.4 1,-0.1 3,-0.3 -0.570 34.0-101.3 -89.6 164.6 11.1 35.3 24.3 43 45 A E H > S+ 0 0 134 1,-0.2 4,-1.4 -2,-0.2 -1,-0.1 0.846 124.8 53.0 -54.9 -28.7 9.1 36.6 21.4 44 46 A A H > S+ 0 0 39 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.888 106.6 47.4 -75.1 -43.9 12.5 38.0 20.1 45 47 A E H > S+ 0 0 93 -3,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.872 109.8 56.0 -65.4 -37.0 14.5 34.8 20.3 46 48 A L H X S+ 0 0 14 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.896 106.0 51.6 -61.3 -39.2 11.6 33.1 18.5 47 49 A Q H X S+ 0 0 92 -4,-1.4 4,-2.4 -5,-0.3 -1,-0.2 0.894 108.0 50.5 -66.2 -38.7 11.9 35.7 15.7 48 50 A D H X S+ 0 0 103 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.896 109.0 51.5 -65.6 -42.7 15.6 35.1 15.3 49 51 A M H X S+ 0 0 62 -4,-2.1 4,-0.8 2,-0.2 3,-0.2 0.913 113.1 44.9 -60.3 -44.1 15.2 31.3 15.0 50 52 A I H >X S+ 0 0 5 -4,-1.9 4,-2.0 1,-0.2 3,-0.7 0.906 112.5 52.4 -66.0 -43.3 12.5 31.7 12.3 51 53 A N H 3< S+ 0 0 94 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.702 102.1 58.3 -67.8 -22.9 14.6 34.3 10.5 52 54 A E H 3< S+ 0 0 162 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.779 119.9 30.4 -74.2 -28.1 17.7 32.1 10.4 53 55 A V H << S+ 0 0 36 -4,-0.8 2,-1.1 -3,-0.7 -2,-0.2 0.560 93.7 103.9-103.2 -18.5 15.5 29.5 8.5 54 56 A D < + 0 0 14 -4,-2.0 3,-0.4 1,-0.2 7,-0.1 -0.583 43.8 176.4 -75.0 101.7 13.1 31.9 6.7 55 57 A A S S+ 0 0 87 -2,-1.1 -1,-0.2 1,-0.2 6,-0.1 0.928 76.6 38.5 -72.2 -52.7 14.4 31.9 3.1 56 58 A D S S- 0 0 102 4,-0.2 -1,-0.2 1,-0.0 -2,-0.1 0.200 105.3-124.6 -85.9 13.8 11.9 34.1 1.3 57 59 A G + 0 0 55 -3,-0.4 -2,-0.1 1,-0.1 -3,-0.1 0.630 68.8 133.3 53.7 25.6 11.7 36.4 4.3 58 60 A N S S- 0 0 86 2,-0.3 -1,-0.1 1,-0.1 3,-0.1 0.362 76.1-111.2 -86.9 9.5 7.9 36.2 4.7 59 61 A G S S+ 0 0 34 1,-0.2 2,-0.3 -9,-0.1 -32,-0.2 0.224 88.9 78.1 86.1 -17.3 8.2 35.6 8.5 60 62 A T S S- 0 0 29 -34,-0.1 2,-0.5 -9,-0.1 -2,-0.3 -0.794 75.6-120.2-122.2 165.2 7.0 32.0 8.5 61 63 A I E -A 25 0A 6 -36,-1.9 -36,-2.1 -2,-0.3 2,-0.2 -0.935 25.1-168.5-110.0 119.3 8.6 28.6 7.6 62 64 A D E > -A 24 0A 44 -2,-0.5 4,-1.9 -38,-0.2 3,-0.2 -0.535 42.4 -91.8 -94.8 173.1 7.0 26.5 4.8 63 65 A F H > S+ 0 0 40 -40,-0.6 4,-3.3 1,-0.2 5,-0.2 0.883 123.2 53.8 -55.4 -45.7 8.0 22.9 4.2 64 66 A P H > S+ 0 0 81 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.921 110.3 48.1 -55.9 -43.6 10.7 23.6 1.6 65 67 A E H > S+ 0 0 12 -3,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.880 114.9 45.4 -62.9 -39.2 12.5 25.9 4.0 66 68 A F H X S+ 0 0 11 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.919 112.8 50.6 -69.5 -43.5 12.2 23.3 6.8 67 69 A L H X S+ 0 0 34 -4,-3.3 4,-3.0 2,-0.2 -2,-0.2 0.928 109.5 51.4 -59.2 -46.8 13.4 20.5 4.5 68 70 A T H X S+ 0 0 66 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.959 112.7 45.0 -55.8 -53.1 16.4 22.7 3.4 69 71 A M H < S+ 0 0 81 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.923 117.2 45.0 -56.2 -49.4 17.3 23.3 7.0 70 72 A M H < S+ 0 0 67 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.808 107.3 59.3 -64.3 -34.5 16.8 19.6 7.9 71 73 A A H < S+ 0 0 54 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.895 92.8 82.5 -63.5 -42.5 18.7 18.4 4.8 72 74 A R < - 0 0 199 -4,-1.8 2,-0.3 -5,-0.2 0, 0.0 -0.177 65.0-154.9 -66.3 154.9 21.9 20.2 5.8 73 75 A K - 0 0 82 71,-0.0 2,-0.3 72,-0.0 71,-0.1 -0.904 10.7-173.9-132.7 160.8 24.5 18.8 8.3 74 76 A M - 0 0 77 -2,-0.3 2,-0.1 4,-0.1 0, 0.0 -0.919 28.3 -97.7-145.8 166.4 27.2 20.0 10.7 75 77 A K > - 0 0 74 -2,-0.3 3,-1.5 1,-0.1 70,-0.1 -0.246 39.0-102.4 -81.6 174.2 30.0 18.6 12.9 76 78 A D T 3 S+ 0 0 46 1,-0.3 7,-0.1 68,-0.1 -1,-0.1 0.581 116.1 76.5 -73.2 -11.2 29.9 18.0 16.7 77 79 A T T 3 S+ 0 0 78 1,-0.1 2,-1.8 2,-0.1 3,-0.3 0.707 71.0 98.0 -69.4 -19.1 31.9 21.2 17.0 78 80 A D S < S- 0 0 44 -3,-1.5 5,-0.2 1,-0.2 -1,-0.1 -0.530 115.3 -50.3 -74.9 83.3 28.5 22.9 16.4 79 81 A S >> - 0 0 46 -2,-1.8 4,-1.3 1,-0.1 3,-0.6 0.961 54.7-167.6 46.1 82.8 27.5 23.6 19.9 80 82 A E H 3> S+ 0 0 100 -3,-0.3 4,-2.4 1,-0.2 5,-0.1 0.825 88.3 66.5 -61.3 -27.6 28.0 20.4 21.8 81 83 A E H 3> S+ 0 0 81 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.859 94.9 52.5 -64.4 -37.8 26.0 22.3 24.5 82 84 A E H <> S+ 0 0 127 -3,-0.6 4,-2.2 2,-0.2 -1,-0.2 0.934 111.8 47.2 -63.2 -43.3 22.8 22.4 22.4 83 85 A I H X S+ 0 0 17 -4,-1.3 4,-2.7 2,-0.2 -2,-0.2 0.882 110.6 52.8 -62.0 -42.0 23.1 18.6 21.9 84 86 A R H X S+ 0 0 73 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.931 110.7 46.6 -59.7 -46.9 23.7 18.2 25.6 85 87 A E H X S+ 0 0 81 -4,-2.5 4,-0.9 2,-0.2 -2,-0.2 0.839 111.1 51.3 -66.1 -38.5 20.6 20.2 26.5 86 88 A A H >X S+ 0 0 28 -4,-2.2 3,-1.0 2,-0.2 4,-1.0 0.934 107.4 53.7 -64.9 -42.8 18.5 18.3 24.0 87 89 A F H >X S+ 0 0 1 -4,-2.7 4,-2.7 1,-0.3 3,-1.3 0.940 104.3 56.9 -56.1 -46.1 19.7 15.0 25.5 88 90 A R H 3< S+ 0 0 124 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.770 97.5 60.4 -58.6 -28.0 18.6 16.3 28.9 89 91 A V H << S+ 0 0 33 -3,-1.0 -1,-0.3 -4,-0.9 3,-0.2 0.822 114.1 36.7 -71.3 -27.6 15.0 16.9 27.7 90 92 A F H << S+ 0 0 38 -3,-1.3 2,-3.1 -4,-1.0 3,-0.2 0.914 106.9 65.5 -85.3 -49.9 14.7 13.2 26.9 91 93 A D >< + 0 0 11 -4,-2.7 3,-1.9 1,-0.2 -1,-0.2 -0.302 63.4 164.7 -75.1 68.4 16.7 11.8 29.8 92 94 A K T 3 S+ 0 0 117 -2,-3.1 -1,-0.2 1,-0.3 6,-0.1 0.806 71.1 48.9 -57.1 -36.3 14.2 13.0 32.4 93 95 A D T 3 S- 0 0 105 -3,-0.2 -1,-0.3 4,-0.2 -2,-0.1 0.451 103.0-130.6 -85.6 1.5 15.6 10.9 35.3 94 96 A G < + 0 0 59 -3,-1.9 -2,-0.1 -6,-0.2 -3,-0.1 0.590 66.3 130.2 62.2 19.2 19.2 12.0 34.6 95 97 A N S S- 0 0 83 2,-0.3 -1,-0.1 1,-0.1 3,-0.1 0.596 80.4-105.8 -81.8 -7.9 20.7 8.5 34.6 96 98 A G S S+ 0 0 26 1,-0.2 40,-0.7 -5,-0.1 2,-0.4 0.417 90.4 92.2 100.9 1.1 22.5 8.9 31.3 97 99 A Y E -B 135 0B 84 38,-0.2 2,-0.6 39,-0.1 -2,-0.3 -0.993 64.5-141.9-134.3 134.8 20.2 6.8 29.3 98 100 A I E -B 134 0B 7 36,-2.5 36,-1.8 -2,-0.4 2,-0.2 -0.840 28.1-161.5 -92.3 118.8 17.1 7.6 27.2 99 101 A S > - 0 0 30 -2,-0.6 4,-2.6 -9,-0.2 5,-0.2 -0.503 33.3-108.3 -95.4 168.9 14.6 4.7 27.7 100 102 A A H > S+ 0 0 31 32,-0.3 4,-2.9 1,-0.2 5,-0.2 0.897 123.6 54.1 -62.3 -38.3 11.6 3.9 25.5 101 103 A A H > S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.921 109.1 47.0 -60.7 -46.5 9.5 5.2 28.3 102 104 A E H > S+ 0 0 10 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.913 112.4 49.8 -62.8 -41.9 11.4 8.5 28.3 103 105 A L H X S+ 0 0 13 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.940 111.2 49.9 -63.3 -44.3 11.1 8.8 24.5 104 106 A R H X S+ 0 0 69 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.908 107.9 52.4 -62.0 -42.9 7.4 8.1 24.6 105 107 A H H X S+ 0 0 99 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.896 110.5 47.9 -58.5 -44.6 6.8 10.8 27.3 106 108 A V H X S+ 0 0 5 -4,-1.8 4,-0.9 2,-0.2 -1,-0.2 0.926 112.1 49.0 -63.3 -46.1 8.6 13.5 25.2 107 109 A M H ><>S+ 0 0 22 -4,-2.2 5,-2.8 1,-0.2 3,-0.5 0.904 110.5 50.6 -61.0 -44.6 6.7 12.6 22.1 108 110 A T H ><5S+ 0 0 86 -4,-2.5 3,-1.5 1,-0.3 -1,-0.2 0.882 107.5 52.1 -61.5 -42.2 3.3 12.6 23.8 109 111 A N H 3<5S+ 0 0 99 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.704 108.8 53.6 -66.8 -19.8 4.0 16.0 25.3 110 112 A L T <<5S- 0 0 17 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.431 123.8-109.1 -89.8 -6.7 4.8 17.1 21.7 111 113 A G T < 5S+ 0 0 61 -3,-1.5 2,-0.5 1,-0.3 -3,-0.2 0.706 76.5 132.1 86.1 18.7 1.4 15.7 20.6 112 114 A E < - 0 0 38 -5,-2.8 2,-0.9 -6,-0.1 -1,-0.3 -0.928 46.4-149.6-106.8 122.5 2.8 12.7 18.8 113 115 A K - 0 0 92 -2,-0.5 2,-0.3 -3,-0.1 -9,-0.0 -0.813 21.1-179.6 -96.9 100.6 1.0 9.4 19.6 114 116 A L - 0 0 14 -2,-0.9 2,-0.1 -10,-0.2 -6,-0.0 -0.716 17.5-143.0 -98.7 149.5 3.4 6.5 19.2 115 117 A T > - 0 0 57 -2,-0.3 4,-1.6 1,-0.1 5,-0.1 -0.320 39.0 -94.5 -94.5-174.8 2.6 2.9 19.8 116 118 A D H > S+ 0 0 106 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.905 124.2 57.2 -70.8 -36.2 5.0 0.5 21.3 117 119 A E H > S+ 0 0 155 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.880 108.0 46.3 -60.1 -42.7 6.3 -0.6 17.9 118 120 A E H > S+ 0 0 87 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.883 110.9 50.4 -70.1 -40.5 7.2 2.9 16.9 119 121 A V H X S+ 0 0 2 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.939 111.5 48.2 -64.0 -46.2 9.0 3.9 20.1 120 122 A D H X S+ 0 0 70 -4,-2.2 4,-3.4 1,-0.2 -1,-0.2 0.864 110.6 52.2 -62.4 -38.0 11.1 0.7 20.0 121 123 A E H X S+ 0 0 73 -4,-1.6 4,-2.4 -5,-0.2 -1,-0.2 0.877 108.8 48.9 -64.4 -42.0 12.0 1.3 16.3 122 124 A M H X S+ 0 0 85 -4,-2.0 4,-0.8 2,-0.2 -2,-0.2 0.905 116.5 44.3 -63.9 -40.4 13.1 4.9 17.0 123 125 A I H >X S+ 0 0 11 -4,-2.3 4,-2.3 1,-0.2 3,-0.9 0.930 110.8 53.7 -67.6 -48.4 15.2 3.5 19.9 124 126 A R H 3< S+ 0 0 146 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.882 106.9 52.1 -55.7 -42.2 16.5 0.6 17.8 125 127 A E H 3< S+ 0 0 121 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.727 116.1 38.6 -69.5 -24.0 17.7 2.9 15.1 126 128 A A H << S+ 0 0 16 -3,-0.9 2,-0.3 -4,-0.8 -1,-0.2 0.663 94.1 99.8 -95.8 -23.9 19.7 5.2 17.5 127 129 A D < + 0 0 30 -4,-2.3 7,-0.1 1,-0.2 -4,-0.0 -0.506 41.3 170.3 -68.8 122.1 20.9 2.3 19.6 128 130 A I S S+ 0 0 104 -2,-0.3 -1,-0.2 5,-0.2 6,-0.1 0.865 74.9 41.5 -99.1 -53.7 24.5 1.3 18.8 129 131 A D S S- 0 0 98 4,-0.2 -2,-0.1 1,-0.1 5,-0.1 0.612 104.6-122.1 -74.1 -8.6 25.7 -1.1 21.5 130 132 A G S S+ 0 0 57 3,-0.2 -1,-0.1 -6,-0.1 4,-0.1 0.570 71.4 129.3 82.2 11.0 22.3 -2.9 21.5 131 133 A D S S- 0 0 75 2,-0.3 3,-0.1 1,-0.1 -1,-0.1 0.543 79.2-112.5 -77.7 -2.0 21.4 -2.4 25.2 132 134 A G S S+ 0 0 40 1,-0.3 2,-0.3 -9,-0.1 -32,-0.3 0.556 89.0 84.7 84.2 7.8 17.9 -1.1 24.2 133 135 A Q S S- 0 0 60 -34,-0.1 2,-0.6 -10,-0.1 -1,-0.3 -0.889 75.5-121.6-134.7 165.5 18.6 2.4 25.4 134 136 A V E -B 98 0B 7 -36,-1.8 -36,-2.5 -2,-0.3 2,-0.1 -0.941 26.5-165.6-113.4 115.7 20.3 5.5 23.9 135 137 A N E > -B 97 0B 15 -2,-0.6 4,-2.4 -38,-0.2 -38,-0.2 -0.396 39.8 -92.7 -90.1 178.6 23.2 6.9 25.8 136 138 A Y H > S+ 0 0 39 -40,-0.7 4,-2.7 1,-0.2 5,-0.1 0.887 124.5 51.5 -59.7 -41.3 24.8 10.3 25.2 137 139 A E H > S+ 0 0 113 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.910 112.3 46.5 -64.2 -40.1 27.4 9.1 22.8 138 140 A E H > S+ 0 0 7 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.871 111.8 52.7 -68.4 -34.8 24.7 7.3 20.7 139 141 A F H X S+ 0 0 4 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.939 106.4 52.1 -66.1 -45.7 22.6 10.4 20.9 140 142 A V H X S+ 0 0 26 -4,-2.7 4,-3.1 1,-0.2 3,-0.4 0.966 109.7 49.2 -55.4 -52.9 25.4 12.7 19.6 141 143 A Q H <>S+ 0 0 86 -4,-2.0 5,-1.2 1,-0.3 -1,-0.2 0.832 106.7 54.9 -58.1 -36.8 26.0 10.4 16.6 142 144 A M H ><5S+ 0 0 103 -4,-1.7 3,-0.7 1,-0.2 -1,-0.3 0.932 115.7 41.4 -60.3 -42.6 22.3 10.4 15.7 143 145 A M H 3<5S+ 0 0 89 -4,-2.0 -2,-0.2 -3,-0.4 -1,-0.2 0.893 111.1 52.1 -73.0 -45.2 22.5 14.2 15.7 144 146 A T T 3<5S- 0 0 21 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.160 106.5-121.0 -83.2 22.1 25.7 14.7 14.0 145 147 A A T < 5 0 0 72 -3,-0.7 -3,-0.2 1,-0.2 -4,-0.1 0.680 360.0 360.0 48.6 22.1 24.7 12.5 11.1 146 148 A K < 0 0 205 -5,-1.2 -1,-0.2 -6,-0.2 -5,-0.1 0.096 360.0 360.0-160.0 360.0 27.7 10.3 11.9