==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 26-OCT-01 1K95 . COMPND 2 MOLECULE: GRANCALCIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.JIA,N.BORREGAARD,K.LOLLIKE,M CYGLER . 161 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9358.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 111 68.9 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 . 7 4.3 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 . 1 0.6 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 . 4 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 84 52.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 3 1 0 0 0 0 0 0 0 0 0 2 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 1 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 . 1 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 53 A S > 0 0 94 0, 0.0 4,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.7 54.9 3.2 46.4 2 54 A V H > + 0 0 14 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.730 360.0 66.5 -88.3 -26.3 51.9 4.6 44.4 3 55 A Y H > S+ 0 0 102 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.849 101.0 51.4 -62.7 -33.6 54.1 6.5 42.0 4 56 A T H > S+ 0 0 90 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.876 110.5 48.3 -69.5 -38.3 55.2 3.1 40.7 5 57 A Y H X S+ 0 0 85 -4,-0.6 4,-2.7 2,-0.2 5,-0.4 0.889 104.9 58.3 -69.1 -40.5 51.6 2.1 40.3 6 58 A F H X S+ 0 0 11 -4,-2.9 4,-1.4 1,-0.3 -1,-0.2 0.913 108.5 46.4 -54.3 -44.4 50.8 5.3 38.5 7 59 A S H < S+ 0 0 83 -4,-1.5 -1,-0.3 2,-0.2 -2,-0.2 0.767 112.6 53.3 -69.1 -26.1 53.4 4.4 36.0 8 60 A A H < S+ 0 0 67 -4,-1.0 -2,-0.2 -3,-0.2 -1,-0.2 0.985 112.5 38.1 -72.7 -62.2 51.9 0.9 35.9 9 61 A V H < 0 0 16 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.765 360.0 360.0 -60.9 -24.9 48.3 1.7 35.2 10 62 A A < 0 0 59 -4,-1.4 -1,-0.2 -5,-0.4 -2,-0.2 0.972 360.0 360.0 -57.2 360.0 49.6 4.4 32.9 11 ! 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 12 67 A E 0 0 120 0, 0.0 2,-0.3 0, 0.0 43,-0.2 0.000 360.0 360.0 360.0 164.0 49.0 10.3 31.4 13 68 A V B -A 54 0A 0 41,-1.8 41,-2.2 4,-0.0 2,-0.1 -0.957 360.0-143.5-132.8 150.3 45.9 8.5 32.7 14 69 A D > - 0 0 45 -2,-0.3 4,-2.9 39,-0.2 5,-0.3 -0.417 45.6 -83.5-100.2-178.8 42.2 8.8 32.1 15 70 A A H > S+ 0 0 4 37,-0.3 4,-2.4 1,-0.2 5,-0.2 0.902 128.5 50.0 -52.8 -47.0 39.4 8.3 34.7 16 71 A E H > S+ 0 0 92 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.908 115.0 43.5 -59.9 -43.9 39.4 4.5 34.3 17 72 A E H > S+ 0 0 41 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.873 112.2 52.6 -69.7 -38.9 43.1 4.2 34.7 18 73 A L H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.888 107.9 53.4 -64.1 -37.6 43.2 6.7 37.6 19 74 A Q H X S+ 0 0 57 -4,-2.4 4,-2.4 -5,-0.3 5,-0.2 0.957 110.3 44.7 -61.8 -52.0 40.5 4.6 39.3 20 75 A R H X S+ 0 0 131 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.883 113.8 53.1 -60.2 -37.8 42.5 1.4 39.1 21 76 A C H X S+ 0 0 0 -4,-2.3 4,-1.1 2,-0.2 -2,-0.2 0.911 111.7 42.3 -64.1 -46.9 45.6 3.3 40.2 22 77 A L H X>S+ 0 0 0 -4,-2.5 4,-1.2 2,-0.2 5,-0.8 0.868 112.8 52.7 -70.5 -36.8 44.1 4.7 43.4 23 78 A T H <5S+ 0 0 58 -4,-2.4 3,-0.3 1,-0.2 -1,-0.2 0.898 112.4 47.3 -63.7 -37.8 42.3 1.5 44.3 24 79 A Q H <5S+ 0 0 93 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.726 103.0 64.5 -73.9 -24.8 45.7 -0.2 44.0 25 80 A S H <5S- 0 0 24 -4,-1.1 -1,-0.2 -5,-0.1 -2,-0.2 0.836 101.4-128.6 -70.1 -34.3 47.4 2.5 46.0 26 81 A G T ><5 + 0 0 43 -4,-1.2 3,-1.8 -3,-0.3 -3,-0.1 0.474 66.2 133.3 96.8 5.0 45.5 1.7 49.2 27 82 A I T 3 S- 0 0 9 -6,-0.4 3,-2.7 1,-0.3 -1,-0.3 0.405 89.5-165.8 -90.6 6.6 40.8 4.3 50.4 29 84 A G T < - 0 0 48 -3,-1.8 -1,-0.3 1,-0.3 -3,-0.1 -0.225 68.0 -16.9 51.1-123.4 41.8 1.6 53.0 30 85 A T T 3 S+ 0 0 144 2,-0.0 -1,-0.3 -4,-0.0 2,-0.1 0.264 114.6 104.4 -97.2 9.9 38.9 -0.7 53.7 31 86 A Y S < S- 0 0 45 -3,-2.7 -3,-0.1 1,-0.2 3,-0.1 -0.469 88.6 -81.7 -84.4 161.7 36.3 1.8 52.3 32 87 A S - 0 0 90 -2,-0.1 -1,-0.2 1,-0.1 3,-0.1 -0.217 58.1 -93.9 -59.7 155.1 34.8 1.1 48.8 33 88 A P - 0 0 67 0, 0.0 88,-0.1 0, 0.0 -1,-0.1 -0.244 50.4 -86.1 -67.0 161.5 37.0 2.1 45.9 34 89 A F - 0 0 2 -15,-0.2 2,-0.1 1,-0.1 -11,-0.1 -0.384 48.7-114.6 -65.6 148.2 36.5 5.6 44.4 35 90 A S > - 0 0 41 1,-0.1 4,-1.9 -3,-0.1 5,-0.2 -0.418 21.8-112.4 -80.1 162.4 33.8 5.6 41.7 36 91 A L H > S+ 0 0 77 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.907 118.0 53.7 -60.2 -42.1 34.7 6.3 38.1 37 92 A E H > S+ 0 0 128 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.888 106.1 51.6 -61.1 -41.7 32.9 9.7 38.2 38 93 A T H > S+ 0 0 4 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.924 110.8 48.2 -62.9 -41.7 34.8 10.8 41.3 39 94 A C H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.855 107.5 57.2 -67.4 -31.8 38.1 10.0 39.5 40 95 A R H X S+ 0 0 95 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.876 108.5 44.5 -67.4 -36.7 36.8 11.9 36.4 41 96 A I H X S+ 0 0 14 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.801 106.4 60.4 -77.8 -26.5 36.2 15.1 38.4 42 97 A M H X S+ 0 0 0 -4,-1.7 4,-1.0 2,-0.2 -2,-0.2 0.933 109.8 44.2 -60.9 -43.4 39.6 14.7 40.2 43 98 A I H >< S+ 0 0 1 -4,-1.8 3,-0.7 1,-0.2 4,-0.5 0.926 111.4 52.1 -65.9 -45.2 41.0 14.9 36.7 44 99 A A H >< S+ 0 0 15 -4,-2.1 3,-0.8 1,-0.2 -2,-0.2 0.858 102.9 61.4 -60.2 -34.6 38.8 17.8 35.7 45 100 A M H 3< S+ 0 0 16 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.834 117.2 27.6 -61.4 -35.4 40.0 19.7 38.8 46 101 A L T << S+ 0 0 23 -4,-1.0 2,-2.1 -3,-0.7 3,-0.3 0.185 82.9 118.7-113.8 16.3 43.6 19.7 37.7 47 102 A D X + 0 0 27 -3,-0.8 3,-1.0 -4,-0.5 -1,-0.1 -0.364 26.4 152.1 -82.6 61.3 43.2 19.6 33.9 48 103 A R T 3 S+ 0 0 198 -2,-2.1 -1,-0.2 1,-0.3 -4,-0.0 0.819 75.5 45.2 -58.5 -36.0 44.9 23.0 33.4 49 104 A D T 3 S- 0 0 136 -3,-0.3 -1,-0.3 0, 0.0 -2,-0.1 0.511 110.3-128.5 -86.8 -7.4 46.0 21.9 29.9 50 105 A H < + 0 0 150 -3,-1.0 -2,-0.1 3,-0.1 -6,-0.1 0.988 63.9 128.2 58.0 79.3 42.5 20.6 29.1 51 106 A T S S- 0 0 73 2,-0.3 3,-0.1 -7,-0.0 -1,-0.1 0.418 71.7-116.8-137.0 -8.9 43.1 17.0 27.8 52 107 A G S S+ 0 0 19 1,-0.3 -37,-0.3 -9,-0.1 2,-0.3 0.553 88.1 88.0 79.4 5.8 40.8 14.9 29.9 53 108 A K - 0 0 105 -39,-0.1 2,-0.4 -10,-0.1 -1,-0.3 -0.825 70.0-128.9-130.4 169.6 43.8 13.0 31.3 54 109 A M B -A 13 0A 3 -41,-2.2 -41,-1.8 -2,-0.3 2,-0.1 -0.982 14.6-154.6-128.0 133.5 46.2 13.5 34.1 55 110 A G > - 0 0 19 -2,-0.4 4,-2.2 -43,-0.2 5,-0.1 -0.353 36.7 -95.0 -94.3 178.6 50.0 13.5 34.1 56 111 A F H > S+ 0 0 78 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.884 121.7 50.5 -63.0 -42.6 52.5 12.7 36.9 57 112 A N H > S+ 0 0 128 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.900 114.0 45.5 -63.2 -40.0 53.0 16.3 38.1 58 113 A A H > S+ 0 0 25 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.865 110.8 54.6 -69.6 -36.2 49.2 16.8 38.3 59 114 A F H X S+ 0 0 1 -4,-2.2 4,-3.2 1,-0.2 -2,-0.2 0.872 102.9 56.1 -64.9 -38.1 48.9 13.4 40.0 60 115 A K H X S+ 0 0 99 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.915 109.0 46.7 -60.2 -42.7 51.4 14.4 42.7 61 116 A E H X S+ 0 0 78 -4,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.891 113.0 49.5 -66.2 -40.1 49.2 17.4 43.5 62 117 A L H X S+ 0 0 0 -4,-2.1 4,-3.2 2,-0.2 -2,-0.2 0.925 109.1 52.1 -63.1 -46.4 46.1 15.2 43.6 63 118 A W H X S+ 0 0 41 -4,-3.2 4,-2.2 1,-0.2 5,-0.2 0.905 109.9 48.9 -57.2 -44.1 47.8 12.7 45.8 64 119 A A H X S+ 0 0 62 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.881 113.4 47.2 -63.7 -40.1 48.8 15.5 48.3 65 120 A A H X S+ 0 0 9 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.928 110.1 52.2 -67.5 -46.6 45.2 16.8 48.2 66 121 A L H X S+ 0 0 4 -4,-3.2 4,-2.5 1,-0.2 -2,-0.2 0.916 111.0 46.6 -57.4 -46.1 43.7 13.3 48.7 67 122 A N H X S+ 0 0 55 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.870 111.8 52.1 -66.0 -34.3 45.8 12.6 51.8 68 123 A A H X S+ 0 0 51 -4,-1.6 4,-1.4 -5,-0.2 -2,-0.2 0.930 113.1 43.5 -66.1 -44.5 45.0 16.0 53.2 69 124 A W H X S+ 0 0 21 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.848 110.8 55.8 -69.6 -33.3 41.3 15.4 52.8 70 125 A K H X S+ 0 0 41 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.890 104.5 53.1 -65.9 -37.8 41.6 11.9 54.1 71 126 A E H X S+ 0 0 110 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.885 109.4 48.8 -63.1 -39.4 43.2 13.2 57.3 72 127 A N H X S+ 0 0 35 -4,-1.4 4,-2.2 2,-0.2 5,-0.2 0.917 110.0 52.2 -65.0 -43.5 40.3 15.6 57.7 73 128 A F H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.928 110.4 47.4 -57.9 -48.4 37.9 12.7 57.2 74 129 A M H < S+ 0 0 84 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.856 110.0 53.7 -64.1 -34.1 39.6 10.6 59.9 75 130 A T H < S+ 0 0 94 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.905 118.8 33.1 -67.1 -41.7 39.6 13.5 62.3 76 131 A V H < S+ 0 0 8 -4,-2.2 2,-0.5 -5,-0.1 -2,-0.2 0.679 98.0 98.1 -89.4 -18.5 35.8 14.1 62.0 77 132 A D >< - 0 0 12 -4,-2.3 3,-0.9 -5,-0.2 2,-0.4 -0.597 68.1-139.3 -78.8 119.4 34.9 10.4 61.5 78 133 A Q G > S- 0 0 108 -2,-0.5 3,-1.6 1,-0.2 5,-0.1 -0.607 83.7 -7.4 -79.4 130.2 33.6 8.6 64.6 79 134 A D G 3 S- 0 0 161 -2,-0.4 -1,-0.2 1,-0.3 -5,-0.0 0.631 112.0 -89.1 61.2 13.5 34.9 5.0 65.0 80 135 A G G < S+ 0 0 38 -3,-0.9 -1,-0.3 -6,-0.2 -2,-0.1 0.717 71.6 172.6 58.9 24.4 36.3 5.4 61.5 81 136 A S < - 0 0 43 -3,-1.6 -1,-0.1 2,-0.1 -50,-0.1 -0.043 48.1-105.0 -57.6 167.0 33.1 4.1 59.9 82 137 A G S S+ 0 0 30 -52,-0.1 38,-1.4 37,-0.1 2,-0.3 0.604 100.0 46.2 -72.2 -9.3 32.8 4.3 56.1 83 138 A T E -B 119 0B 21 36,-0.2 2,-0.3 -5,-0.1 36,-0.2 -0.902 61.4-156.5-134.0 161.4 30.5 7.3 56.4 84 139 A V E -B 118 0B 0 34,-1.6 34,-3.1 -2,-0.3 2,-0.2 -0.828 20.0-134.7-125.5 164.0 30.1 10.6 58.1 85 140 A E > - 0 0 39 -2,-0.3 4,-2.3 32,-0.2 5,-0.2 -0.524 38.9 -77.5-112.9-174.2 26.9 12.6 58.8 86 141 A H H > S+ 0 0 48 30,-0.5 4,-2.3 1,-0.2 5,-0.2 0.869 125.6 50.0 -50.6 -48.5 25.9 16.2 58.4 87 142 A H H > S+ 0 0 147 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.931 113.1 45.9 -59.2 -48.4 27.6 17.5 61.5 88 143 A E H > S+ 0 0 17 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.859 111.9 51.2 -65.4 -36.6 30.9 15.9 60.7 89 144 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.898 109.0 50.2 -69.6 -38.6 30.9 17.0 57.1 90 145 A R H X S+ 0 0 73 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.905 110.7 51.7 -63.9 -38.2 30.2 20.6 58.0 91 146 A Q H X S+ 0 0 95 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.935 110.5 47.4 -61.7 -46.8 33.1 20.3 60.5 92 147 A A H X S+ 0 0 0 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.884 108.7 53.8 -63.2 -40.0 35.4 19.0 57.7 93 148 A I H <>S+ 0 0 2 -4,-2.5 5,-1.5 1,-0.2 3,-0.3 0.905 109.5 49.5 -62.8 -37.6 34.4 21.7 55.3 94 149 A G H ><5S+ 0 0 27 -4,-2.0 3,-1.6 1,-0.2 -1,-0.2 0.873 105.8 56.3 -67.9 -35.7 35.3 24.2 58.0 95 150 A L H 3<5S+ 0 0 92 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.786 99.6 60.8 -67.0 -25.2 38.7 22.5 58.5 96 151 A M T 3<5S- 0 0 43 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.459 124.3-102.4 -80.4 -1.3 39.4 23.0 54.8 97 152 A G T < 5S+ 0 0 53 -3,-1.6 2,-0.2 1,-0.3 -3,-0.2 0.382 76.4 137.2 98.1 -5.4 39.2 26.8 55.3 98 153 A Y < - 0 0 42 -5,-1.5 2,-0.4 1,-0.1 -1,-0.3 -0.536 35.9-164.8 -77.1 142.9 35.7 27.3 53.8 99 154 A R + 0 0 197 -2,-0.2 2,-0.2 0, 0.0 -1,-0.1 -0.747 25.9 164.9-128.1 80.8 33.4 29.7 55.7 100 155 A L - 0 0 61 -2,-0.4 -6,-0.0 1,-0.1 -2,-0.0 -0.594 38.0-100.4 -99.9 159.9 29.9 29.0 54.3 101 156 A S > - 0 0 58 -2,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.303 34.2-109.1 -74.2 159.2 26.4 29.9 55.5 102 157 A P H > S+ 0 0 99 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.901 118.9 50.1 -55.7 -42.3 24.2 27.4 57.3 103 158 A Q H > S+ 0 0 155 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.888 111.1 47.4 -66.1 -39.6 21.9 27.1 54.3 104 159 A T H > S+ 0 0 63 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.915 111.2 50.8 -69.0 -41.4 24.7 26.5 51.8 105 160 A L H X S+ 0 0 26 -4,-2.5 4,-3.0 1,-0.2 5,-0.2 0.908 110.0 51.3 -61.8 -40.2 26.3 23.8 54.1 106 161 A T H X S+ 0 0 39 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.914 109.1 50.1 -62.0 -44.3 22.9 22.1 54.4 107 162 A T H X S+ 0 0 89 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.917 113.9 45.9 -59.9 -44.5 22.5 22.1 50.6 108 163 A I H X S+ 0 0 24 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.955 112.2 48.0 -64.7 -52.4 26.0 20.6 50.2 109 164 A V H < S+ 0 0 0 -4,-3.0 4,-0.3 1,-0.2 3,-0.2 0.886 113.1 50.1 -58.5 -37.9 25.6 17.9 52.8 110 165 A K H >< S+ 0 0 126 -4,-2.3 3,-1.1 -5,-0.2 -1,-0.2 0.891 104.1 58.1 -67.5 -39.6 22.2 16.9 51.4 111 166 A R H 3< S+ 0 0 168 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.815 113.9 37.6 -59.9 -33.2 23.6 16.6 47.9 112 167 A Y T 3< S+ 0 0 27 -4,-1.4 7,-0.4 -3,-0.2 2,-0.3 0.294 95.8 108.1-103.3 7.8 26.2 14.0 48.9 113 168 A S < - 0 0 27 -3,-1.1 2,-0.5 -4,-0.3 5,-0.2 -0.652 45.7-168.2 -92.0 144.0 24.1 12.2 51.4 114 169 A K B > S-C 117 0C 111 3,-3.0 3,-1.4 -2,-0.3 -3,-0.0 -0.965 86.2 -17.0-129.6 107.4 22.6 8.7 50.9 115 170 A N T 3 S- 0 0 173 -2,-0.5 3,-0.1 1,-0.3 -1,-0.1 0.853 130.8 -53.6 62.7 34.1 20.1 7.9 53.6 116 171 A G T 3 S+ 0 0 36 1,-0.2 -30,-0.5 -6,-0.1 2,-0.3 0.442 120.4 100.3 82.9 -0.3 21.6 10.8 55.6 117 172 A R B < -C 114 0C 75 -3,-1.4 -3,-3.0 -32,-0.1 2,-0.6 -0.878 62.3-139.9-120.2 152.6 25.2 9.5 55.5 118 173 A I E -B 84 0B 0 -34,-3.1 -34,-1.6 -2,-0.3 -5,-0.1 -0.927 18.7-143.9-115.2 110.7 28.1 10.5 53.3 119 174 A F E > -B 83 0B 92 -2,-0.6 4,-2.7 -7,-0.4 3,-0.2 -0.282 27.9-108.4 -68.1 154.1 30.4 7.7 52.0 120 175 A F H > S+ 0 0 5 -38,-1.4 4,-2.2 1,-0.2 5,-0.2 0.873 119.9 54.0 -50.7 -41.0 34.1 8.3 51.7 121 176 A D H > S+ 0 0 25 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.931 112.0 42.6 -61.4 -46.0 33.8 8.4 47.9 122 177 A D H > S+ 0 0 27 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.851 109.7 58.7 -69.3 -33.6 31.2 11.1 48.0 123 178 A Y H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.934 109.5 43.6 -59.5 -47.7 33.1 13.0 50.6 124 179 A V H X S+ 0 0 2 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.890 110.5 54.8 -66.3 -39.1 36.1 13.2 48.3 125 180 A A H X S+ 0 0 7 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.896 108.9 50.0 -60.6 -38.2 33.9 14.1 45.3 126 181 A C H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.929 110.7 48.0 -65.5 -46.9 32.5 17.0 47.5 127 182 A C H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.907 112.4 50.4 -60.6 -42.4 36.0 18.2 48.4 128 183 A V H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.932 112.4 45.3 -61.5 -48.4 37.1 18.0 44.7 129 184 A K H X S+ 0 0 72 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.884 110.4 53.7 -66.2 -39.4 34.1 20.0 43.5 130 185 A L H X S+ 0 0 25 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.932 114.5 42.1 -59.8 -46.0 34.4 22.6 46.2 131 186 A R H X S+ 0 0 64 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.931 115.8 48.2 -67.1 -46.0 38.0 23.2 45.3 132 187 A A H X S+ 0 0 5 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.914 114.5 45.0 -61.0 -45.9 37.4 23.1 41.5 133 188 A L H X S+ 0 0 62 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.863 112.9 51.0 -68.0 -36.1 34.4 25.5 41.7 134 189 A T H X S+ 0 0 36 -4,-1.9 4,-2.7 -5,-0.3 -2,-0.2 0.894 106.3 55.9 -68.0 -38.9 36.3 27.9 44.0 135 190 A D H X S+ 0 0 46 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.914 109.6 45.8 -58.8 -43.9 39.3 27.9 41.6 136 191 A F H >X S+ 0 0 21 -4,-1.7 3,-0.8 1,-0.2 4,-0.6 0.936 111.6 51.6 -65.0 -45.4 37.0 29.0 38.8 137 192 A F H >X S+ 0 0 69 -4,-2.2 4,-1.8 1,-0.3 3,-1.4 0.900 105.5 55.6 -58.1 -43.6 35.4 31.7 40.9 138 193 A R H 3< S+ 0 0 139 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.762 99.2 62.0 -62.3 -24.8 38.8 33.1 42.0 139 194 A K H << S+ 0 0 127 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.716 114.4 33.4 -74.2 -19.4 39.6 33.5 38.3 140 195 A R H << S+ 0 0 73 -3,-1.4 2,-2.1 -4,-0.6 9,-0.5 0.590 95.3 85.7-108.9 -17.6 36.7 36.0 37.9 141 196 A D >< + 0 0 7 -4,-1.8 3,-1.8 1,-0.2 7,-0.1 -0.557 59.5 175.5 -83.5 72.4 36.8 37.6 41.4 142 197 A H T 3 S+ 0 0 149 -2,-2.1 -1,-0.2 1,-0.3 6,-0.1 0.755 75.8 41.6 -54.6 -31.1 39.4 40.0 40.2 143 198 A L T 3 S- 0 0 126 4,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.431 104.0-129.4 -96.7 0.6 39.5 42.1 43.4 144 199 A Q < + 0 0 118 -3,-1.8 -2,-0.1 3,-0.2 4,-0.1 0.923 66.7 133.7 48.8 51.0 39.4 38.9 45.5 145 200 A Q S S- 0 0 128 2,-0.4 -1,-0.1 0, 0.0 3,-0.1 0.324 80.9 -96.8-109.4 3.1 36.5 40.4 47.5 146 201 A G S S+ 0 0 62 1,-0.3 2,-0.3 -5,-0.1 -8,-0.0 0.655 96.5 83.6 90.9 14.6 34.2 37.4 47.5 147 202 A S - 0 0 61 -10,-0.1 -2,-0.4 2,-0.0 2,-0.3 -0.986 50.1-179.1-146.2 152.7 32.0 38.4 44.6 148 203 A A - 0 0 33 -2,-0.3 2,-0.4 -7,-0.1 -7,-0.2 -0.977 22.3-135.6-158.6 141.4 32.3 38.0 40.8 149 204 A N - 0 0 133 -9,-0.5 2,-0.4 -2,-0.3 -2,-0.0 -0.789 25.4-166.9 -95.7 139.0 30.5 38.9 37.6 150 205 A F - 0 0 48 -2,-0.4 2,-0.4 4,-0.0 -2,-0.0 -0.985 19.9-134.7-129.1 139.9 30.3 36.2 35.0 151 206 A I >> - 0 0 121 -2,-0.4 4,-2.6 1,-0.1 3,-0.5 -0.764 35.1-115.7 -87.4 137.2 29.2 36.3 31.3 152 207 A Y H 3> S+ 0 0 174 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.838 111.3 49.6 -41.1 -53.8 26.9 33.4 30.6 153 208 A D H 3> S+ 0 0 124 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.907 114.8 44.4 -56.8 -44.9 29.1 31.5 28.1 154 209 A D H <> S+ 0 0 29 -3,-0.5 4,-2.6 2,-0.2 5,-0.2 0.887 109.4 57.5 -65.7 -41.7 32.1 31.7 30.5 155 210 A F H X S+ 0 0 89 -4,-2.6 4,-2.0 1,-0.2 5,-0.3 0.940 110.2 44.0 -54.8 -49.7 30.0 30.7 33.4 156 211 A L H X S+ 0 0 61 -4,-2.5 4,-3.1 -5,-0.2 5,-0.4 0.902 110.7 54.1 -65.2 -41.2 28.9 27.5 31.6 157 212 A Q H X S+ 0 0 133 -4,-2.1 4,-1.3 -5,-0.2 -2,-0.2 0.951 112.6 43.3 -58.3 -48.8 32.4 26.7 30.4 158 213 A G H < S+ 0 0 12 -4,-2.6 4,-0.2 1,-0.2 -1,-0.2 0.863 121.9 37.5 -65.3 -39.5 33.9 26.9 33.9 159 214 A T H >< S+ 0 0 39 -4,-2.0 3,-0.8 -5,-0.2 -2,-0.2 0.825 114.2 52.7 -83.9 -34.3 31.1 25.0 35.7 160 215 A M H 3< S+ 0 0 147 -4,-3.1 -2,-0.2 -5,-0.3 -3,-0.2 0.778 99.2 67.2 -72.1 -24.2 30.4 22.4 33.0 161 216 A A T 3< 0 0 63 -4,-1.3 -1,-0.2 -5,-0.4 -2,-0.2 0.716 360.0 360.0 -67.8 -20.5 34.1 21.5 32.9 162 217 A I < 0 0 49 -3,-0.8 -118,-0.2 -4,-0.2 -2,-0.2 0.964 360.0 360.0 -89.3 360.0 33.9 20.0 36.4