==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL TRANSPORT 08-JUN-00 1F4Q . COMPND 2 MOLECULE: GRANCALCIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.JIA,Q.HAN,N.BORREGAARD,K.LOLLIKE,M.CYGLER . 326 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15512.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 242 74.2 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 . 22 6.7 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 10 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 53.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 0 4 6 0 0 0 0 0 0 0 0 1 3 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 . 4 0 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 99 0, 0.0 4,-1.4 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 45.7 27.2 15.0 15.0 2 54 A V H > + 0 0 39 1,-0.2 4,-2.3 2,-0.2 3,-0.2 0.904 360.0 54.2 -59.2 -44.5 25.0 12.1 13.9 3 55 A Y H > S+ 0 0 136 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.876 102.0 59.5 -59.0 -37.7 23.9 11.3 17.5 4 56 A T H > S+ 0 0 81 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.927 108.4 43.0 -56.7 -48.4 22.9 15.0 18.0 5 57 A Y H X S+ 0 0 76 -4,-1.4 4,-0.6 2,-0.2 -1,-0.2 0.919 117.3 48.0 -64.5 -43.8 20.3 14.7 15.2 6 58 A F H >X S+ 0 0 4 -4,-2.3 3,-1.7 1,-0.2 4,-1.7 0.974 112.5 45.3 -61.9 -57.6 19.2 11.3 16.4 7 59 A S H 3< S+ 0 0 51 -4,-3.5 -1,-0.2 1,-0.3 -2,-0.2 0.722 101.0 70.9 -61.7 -21.1 18.8 12.2 20.1 8 60 A A H 3< S+ 0 0 73 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.759 116.6 19.8 -67.6 -24.2 17.0 15.4 19.1 9 61 A V H << S+ 0 0 8 -3,-1.7 -2,-0.2 -4,-0.6 -1,-0.2 0.498 93.6 120.7-122.0 -10.3 13.9 13.4 18.0 10 62 A A < - 0 0 25 -4,-1.7 6,-0.2 -5,-0.1 48,-0.1 -0.160 61.7-116.2 -56.1 151.8 14.3 10.1 19.7 11 63 A G > - 0 0 25 4,-3.8 3,-2.3 1,-0.1 -1,-0.1 -0.124 37.1 -84.1 -81.1-177.6 11.5 9.0 22.0 12 64 A Q T 3 S+ 0 0 203 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.746 130.4 58.5 -58.7 -24.4 11.6 8.4 25.7 13 65 A D T 3 S- 0 0 71 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.370 119.5-110.5 -87.5 2.9 12.8 4.9 24.9 14 66 A G S < S+ 0 0 39 -3,-2.3 45,-0.5 1,-0.3 2,-0.3 0.669 85.2 105.5 76.5 16.2 15.8 6.2 23.0 15 67 A E - 0 0 40 43,-0.1 -4,-3.8 -6,-0.1 2,-0.4 -0.833 62.6-130.4-125.9 164.4 14.5 5.1 19.7 16 68 A V B -A 57 0A 0 41,-2.1 41,-1.9 -2,-0.3 2,-0.1 -0.907 10.4-150.7-116.3 142.9 12.8 6.7 16.7 17 69 A D > - 0 0 36 -2,-0.4 4,-2.3 39,-0.2 5,-0.2 -0.389 47.1 -84.4 -94.8-177.7 9.7 5.7 14.9 18 70 A A H > S+ 0 0 11 37,-0.4 4,-2.4 1,-0.2 5,-0.1 0.891 128.9 49.2 -59.0 -41.9 9.3 6.4 11.2 19 71 A E H > S+ 0 0 66 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.888 113.2 47.2 -65.7 -38.8 8.1 10.0 11.6 20 72 A E H > S+ 0 0 32 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.869 110.9 52.3 -69.8 -35.9 10.9 10.8 14.0 21 73 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.913 107.5 52.5 -65.3 -41.9 13.4 9.2 11.6 22 74 A Q H X S+ 0 0 63 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.940 113.0 44.1 -58.4 -46.6 12.0 11.3 8.8 23 75 A R H X S+ 0 0 107 -4,-2.0 4,-3.1 2,-0.2 5,-0.2 0.929 112.5 52.5 -64.1 -45.9 12.6 14.5 10.9 24 76 A C H X S+ 0 0 0 -4,-2.9 4,-1.6 1,-0.2 -2,-0.2 0.931 111.7 44.5 -55.6 -51.9 16.0 13.3 12.0 25 77 A L H X>S+ 0 0 0 -4,-2.8 5,-0.8 2,-0.2 4,-0.7 0.885 114.6 49.7 -63.5 -38.9 17.3 12.7 8.4 26 78 A T H ><5S+ 0 0 65 -4,-2.1 3,-1.2 -5,-0.3 -2,-0.2 0.954 112.3 46.4 -65.0 -48.7 15.8 16.0 7.2 27 79 A Q H 3<5S+ 0 0 103 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.760 105.6 62.7 -64.3 -25.6 17.3 18.0 10.0 28 80 A S H 3<5S- 0 0 16 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.710 101.5-133.8 -73.5 -21.1 20.7 16.2 9.4 29 81 A G T X<5 + 0 0 39 -3,-1.2 3,-1.6 -4,-0.7 -3,-0.1 0.495 65.0 132.8 80.9 2.4 20.9 17.6 5.9 30 82 A I T 3 S+ 0 0 8 -6,-0.6 3,-1.1 1,-0.2 -1,-0.3 0.772 82.2 177.0 -75.3 -27.5 19.2 15.1 1.8 32 84 A G T < - 0 0 54 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 -0.363 67.7 -20.5 61.8-130.5 20.9 18.3 0.7 33 85 A T T 3 S+ 0 0 149 -2,-0.1 -1,-0.3 2,-0.1 -2,-0.1 0.771 117.0 97.9 -81.8 -28.2 19.1 19.9 -2.2 34 86 A Y S < S- 0 0 55 -3,-1.1 49,-0.1 1,-0.1 -3,-0.0 -0.027 92.9 -81.6 -55.0 162.9 17.3 16.7 -3.2 35 87 A S - 0 0 74 47,-0.2 86,-0.1 1,-0.1 -1,-0.1 -0.511 55.5-100.3 -72.8 137.7 13.7 16.2 -2.0 36 88 A P - 0 0 65 0, 0.0 85,-0.1 0, 0.0 -1,-0.1 -0.003 45.5 -87.0 -52.3 155.5 13.4 14.9 1.6 37 89 A F - 0 0 4 -15,-0.2 2,-0.1 1,-0.1 -11,-0.1 -0.408 45.7-122.6 -67.3 143.9 12.8 11.2 2.4 38 90 A S > - 0 0 39 -3,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.371 21.4-109.4 -82.4 166.0 9.1 10.3 2.4 39 91 A L H > S+ 0 0 34 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.900 120.1 54.1 -61.8 -40.5 7.4 8.6 5.4 40 92 A E H > S+ 0 0 19 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.931 106.1 51.1 -60.2 -47.1 7.1 5.4 3.4 41 93 A T H > S+ 0 0 2 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.917 110.5 49.3 -57.7 -43.2 10.9 5.4 2.7 42 94 A C H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.865 107.8 55.0 -65.0 -33.9 11.6 5.9 6.4 43 95 A R H X S+ 0 0 15 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.892 108.2 47.9 -65.8 -38.7 9.2 3.0 7.3 44 96 A I H X S+ 0 0 3 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.875 107.8 56.8 -69.0 -36.7 11.1 0.7 5.0 45 97 A M H X S+ 0 0 0 -4,-2.1 4,-1.1 -5,-0.2 -2,-0.2 0.925 109.3 45.4 -59.5 -44.0 14.4 1.9 6.6 46 98 A I H >X S+ 0 0 8 -4,-2.0 4,-0.8 1,-0.2 3,-0.7 0.944 111.9 51.3 -64.6 -46.7 13.0 0.8 10.0 47 99 A A H >< S+ 0 0 20 -4,-2.3 3,-0.8 1,-0.2 -2,-0.2 0.882 103.4 59.6 -57.4 -40.8 11.8 -2.5 8.6 48 100 A M H 3< S+ 0 0 18 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.843 119.6 27.1 -57.1 -36.5 15.2 -3.3 7.1 49 101 A L H << S+ 0 0 23 -4,-1.1 2,-2.0 -3,-0.7 -1,-0.2 0.267 86.1 118.8-111.3 9.3 16.9 -3.1 10.5 50 102 A D X< + 0 0 28 -3,-0.8 3,-0.7 -4,-0.8 7,-0.1 -0.481 25.1 153.9 -79.0 73.8 13.9 -4.1 12.7 51 103 A R T 3 S+ 0 0 214 -2,-2.0 -1,-0.2 1,-0.2 -4,-0.0 0.792 74.7 44.1 -74.2 -28.2 15.4 -7.2 14.2 52 104 A D T 3 S- 0 0 102 -3,-0.2 -1,-0.2 4,-0.2 -2,-0.1 0.266 110.3-122.6 -99.4 11.7 13.4 -7.1 17.4 53 105 A H < + 0 0 122 -3,-0.7 -2,-0.1 -6,-0.1 223,-0.1 0.935 69.4 124.6 48.8 70.3 10.2 -6.3 15.5 54 106 A T S S- 0 0 40 2,-0.3 3,-0.1 -8,-0.1 -1,-0.1 0.481 73.8-117.8-130.6 -10.4 9.0 -3.0 17.1 55 107 A G S S+ 0 0 15 1,-0.3 -37,-0.4 -9,-0.1 2,-0.3 0.687 86.7 97.7 76.0 15.3 8.6 -0.5 14.2 56 108 A K - 0 0 84 -39,-0.1 2,-0.4 -10,-0.1 -1,-0.3 -0.879 61.8-143.9-132.4 164.7 11.3 1.5 15.9 57 109 A M B -A 16 0A 5 -41,-1.9 -41,-2.1 -2,-0.3 2,-0.1 -0.995 6.4-148.9-137.0 131.9 15.1 1.9 15.6 58 110 A G > - 0 0 20 -2,-0.4 4,-2.1 -43,-0.2 -43,-0.1 -0.378 37.5 -97.3 -88.4 173.7 17.8 2.5 18.2 59 111 A F H > S+ 0 0 51 -45,-0.5 4,-2.7 1,-0.2 5,-0.2 0.855 119.0 56.7 -62.6 -38.9 21.0 4.5 17.6 60 112 A N H > S+ 0 0 115 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.936 111.8 43.6 -59.7 -43.9 23.3 1.5 16.8 61 113 A A H > S+ 0 0 22 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.906 111.8 55.2 -65.5 -40.1 21.0 0.4 14.0 62 114 A F H X S+ 0 0 0 -4,-2.1 4,-3.4 1,-0.2 -2,-0.2 0.879 102.1 56.8 -60.5 -37.8 20.8 4.1 13.0 63 115 A K H X S+ 0 0 99 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.914 108.3 47.1 -60.5 -41.3 24.6 4.2 12.7 64 116 A E H X S+ 0 0 117 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.921 113.8 48.4 -64.4 -43.7 24.5 1.3 10.2 65 117 A L H X S+ 0 0 0 -4,-2.3 4,-3.4 1,-0.2 5,-0.2 0.938 107.6 54.4 -60.5 -49.7 21.7 3.1 8.3 66 118 A W H X S+ 0 0 50 -4,-3.4 4,-2.4 1,-0.2 -1,-0.2 0.881 109.0 49.2 -53.2 -41.9 23.5 6.4 8.2 67 119 A A H X S+ 0 0 62 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.926 113.4 45.5 -64.9 -46.4 26.5 4.7 6.7 68 120 A A H X S+ 0 0 15 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.927 112.0 52.0 -62.9 -46.8 24.4 2.9 4.0 69 121 A L H X S+ 0 0 2 -4,-3.4 4,-2.6 1,-0.2 5,-0.2 0.935 108.5 50.5 -55.6 -49.1 22.5 6.1 3.2 70 122 A N H X S+ 0 0 51 -4,-2.4 4,-1.7 -5,-0.2 -1,-0.2 0.868 111.8 49.0 -58.6 -36.1 25.7 8.1 2.8 71 123 A A H X S+ 0 0 38 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.906 112.4 45.2 -71.3 -43.7 27.0 5.4 0.4 72 124 A W H X S+ 0 0 24 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.867 111.4 55.1 -67.4 -34.9 23.8 5.2 -1.7 73 125 A K H X S+ 0 0 38 -4,-2.6 4,-3.0 -5,-0.3 -1,-0.2 0.906 106.0 51.1 -63.1 -42.3 23.7 9.0 -1.8 74 126 A E H X S+ 0 0 120 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.909 109.9 49.9 -61.9 -43.8 27.3 9.1 -3.2 75 127 A N H >X S+ 0 0 65 -4,-1.9 4,-1.4 2,-0.2 3,-0.7 0.973 111.5 48.6 -59.5 -51.2 26.3 6.6 -5.9 76 128 A F H >< S+ 0 0 2 -4,-2.8 3,-0.5 1,-0.3 -2,-0.2 0.920 115.8 43.6 -53.6 -47.1 23.3 8.8 -6.7 77 129 A M H 3< S+ 0 0 104 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.682 125.9 33.5 -73.2 -18.4 25.5 11.9 -6.8 78 130 A T H << S+ 0 0 116 -4,-1.8 -2,-0.2 -3,-0.7 -1,-0.2 0.251 112.0 59.0-122.1 12.1 28.2 10.1 -8.8 79 131 A V << 0 0 27 -4,-1.4 -3,-0.1 -3,-0.5 -2,-0.1 0.115 360.0 360.0-123.6 17.5 26.2 7.7 -10.9 80 132 A D 0 0 116 -5,-0.2 4,-0.1 -4,-0.2 -4,-0.0 -0.868 360.0 360.0 -97.2 360.0 24.2 10.5 -12.7 81 ! 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 82 137 A G 0 0 69 0, 0.0 38,-0.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 98.5 16.8 16.0 -9.1 83 138 A T E -B 119 0B 23 36,-0.2 2,-0.2 37,-0.1 36,-0.2 -0.834 360.0-134.5-146.5-178.3 16.7 12.6 -10.8 84 139 A V E -B 118 0B 3 34,-1.0 34,-1.6 -2,-0.3 2,-0.2 -0.684 34.6-100.2-129.2-178.5 18.5 9.9 -12.8 85 140 A E E > -B 117 0B 120 -2,-0.2 4,-1.7 32,-0.2 5,-0.2 -0.516 30.0-100.9-106.8 175.7 17.2 7.9 -15.9 86 141 A H H > S+ 0 0 72 30,-0.6 4,-1.7 1,-0.2 5,-0.2 0.881 120.6 52.4 -60.1 -41.4 15.9 4.4 -16.5 87 142 A H H > S+ 0 0 132 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.850 109.8 48.8 -64.6 -36.0 19.2 3.1 -17.8 88 143 A E H > S+ 0 0 29 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.813 106.6 53.7 -76.6 -32.1 21.1 4.4 -14.7 89 144 A L H X S+ 0 0 3 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.943 109.2 48.9 -67.3 -46.7 18.7 2.9 -12.1 90 145 A R H X S+ 0 0 85 -4,-1.7 4,-2.3 1,-0.2 5,-0.2 0.935 110.8 53.2 -54.3 -47.4 19.0 -0.6 -13.6 91 146 A Q H X S+ 0 0 88 -4,-1.5 4,-2.7 1,-0.2 -2,-0.2 0.944 107.6 48.7 -52.6 -55.7 22.8 -0.0 -13.6 92 147 A A H X S+ 0 0 4 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.864 109.2 53.8 -55.1 -40.4 22.8 0.9 -9.8 93 148 A I H <>S+ 0 0 0 -4,-2.3 5,-1.5 2,-0.2 3,-0.3 0.934 111.2 44.5 -62.0 -46.9 20.7 -2.2 -9.0 94 149 A G H ><5S+ 0 0 40 -4,-2.3 3,-2.1 1,-0.2 -2,-0.2 0.926 109.1 56.4 -63.4 -45.0 23.1 -4.5 -10.8 95 150 A L H 3<5S+ 0 0 128 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.791 96.5 65.1 -57.3 -30.3 26.1 -2.9 -9.2 96 151 A M T 3<5S- 0 0 53 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.334 128.3 -97.3 -76.9 9.7 24.7 -3.6 -5.8 97 152 A G T < 5S+ 0 0 67 -3,-2.1 2,-0.6 1,-0.3 -3,-0.2 0.427 80.7 138.1 92.0 -0.8 25.1 -7.2 -6.6 98 153 A Y < - 0 0 37 -5,-1.5 2,-0.9 1,-0.1 -1,-0.3 -0.698 34.0-167.7 -84.7 120.9 21.6 -8.0 -7.7 99 154 A R + 0 0 219 -2,-0.6 2,-0.2 -3,-0.1 220,-0.1 -0.806 26.5 161.7-107.5 88.4 21.4 -10.2 -10.8 100 155 A L - 0 0 16 -2,-0.9 -6,-0.0 1,-0.1 218,-0.0 -0.664 40.6 -96.2-108.3 163.4 17.8 -9.9 -11.9 101 156 A S > - 0 0 25 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.285 35.9-109.5 -73.0 160.7 16.0 -10.6 -15.1 102 157 A P H > S+ 0 0 85 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.896 120.3 49.9 -56.9 -42.1 15.2 -7.8 -17.7 103 158 A Q H > S+ 0 0 112 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.899 109.6 50.3 -64.4 -42.5 11.5 -8.0 -16.9 104 159 A T H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.893 110.8 49.0 -64.2 -40.6 12.2 -7.7 -13.1 105 160 A L H X S+ 0 0 12 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.878 112.2 49.1 -66.4 -37.3 14.4 -4.7 -13.6 106 161 A T H X S+ 0 0 43 -4,-1.9 4,-2.9 -5,-0.2 -2,-0.2 0.901 108.7 52.5 -67.6 -43.0 11.8 -3.0 -15.8 107 162 A T H X S+ 0 0 23 -4,-2.5 4,-1.0 2,-0.2 -2,-0.2 0.882 111.2 47.7 -60.8 -39.9 9.1 -3.7 -13.3 108 163 A I H >X S+ 0 0 1 -4,-1.9 4,-1.0 2,-0.2 3,-0.6 0.947 114.1 46.1 -66.7 -47.5 11.2 -2.0 -10.5 109 164 A V H 3X S+ 0 0 3 -4,-2.3 4,-2.4 1,-0.2 3,-0.3 0.864 109.3 55.6 -63.0 -38.0 12.0 1.0 -12.7 110 165 A K H 3< S+ 0 0 86 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.720 99.8 60.2 -69.0 -22.3 8.3 1.3 -13.8 111 166 A R H << S+ 0 0 22 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.871 120.0 24.5 -73.2 -36.0 7.1 1.6 -10.2 112 167 A Y H < S+ 0 0 4 -4,-1.0 7,-0.3 -3,-0.3 -2,-0.2 0.683 93.7 114.9-101.1 -24.1 9.1 4.7 -9.5 113 168 A S < + 0 0 26 -4,-2.4 2,-0.4 -5,-0.2 5,-0.2 -0.203 36.2 178.7 -55.0 133.3 9.6 6.2 -12.9 114 169 A K B > S-C 117 0B 32 3,-2.1 3,-2.0 67,-0.1 -1,-0.0 -0.944 76.5 -17.4-140.2 114.2 8.0 9.6 -13.6 115 170 A N T 3 S- 0 0 126 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.876 128.3 -57.9 56.2 36.1 8.5 11.2 -17.0 116 171 A G T 3 S+ 0 0 30 1,-0.2 -30,-0.6 -31,-0.1 2,-0.3 0.563 117.1 110.9 72.8 10.0 11.4 8.8 -17.3 117 172 A R E < -BC 85 114B 139 -3,-2.0 -3,-2.1 -32,-0.2 2,-0.5 -0.813 55.8-146.0-119.1 158.8 13.1 10.0 -14.2 118 173 A I E -B 84 0B 0 -34,-1.6 -34,-1.0 -2,-0.3 -5,-0.1 -0.977 18.5-140.6-124.5 118.7 13.8 8.7 -10.7 119 174 A F E > -B 83 0B 92 -2,-0.5 4,-2.4 -7,-0.3 3,-0.2 -0.372 25.1-110.8 -75.9 155.9 13.9 11.0 -7.6 120 175 A F H > S+ 0 0 3 -38,-0.9 4,-2.3 1,-0.2 5,-0.2 0.879 117.6 53.9 -51.4 -46.3 16.4 10.7 -4.8 121 176 A D H > S+ 0 0 18 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.921 112.7 44.2 -57.2 -44.7 13.8 9.5 -2.3 122 177 A D H > S+ 0 0 12 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.838 108.5 56.4 -70.4 -34.2 12.7 6.7 -4.7 123 178 A Y H X S+ 0 0 2 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.949 113.2 42.0 -61.5 -47.9 16.3 5.7 -5.6 124 179 A V H X S+ 0 0 1 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.889 110.3 55.5 -66.8 -42.1 16.9 5.1 -1.9 125 180 A A H X S+ 0 0 4 -4,-2.2 4,-3.2 -5,-0.2 5,-0.3 0.934 108.5 50.7 -55.6 -44.7 13.6 3.5 -1.2 126 181 A C H X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.918 110.5 48.0 -58.8 -46.2 14.5 1.0 -4.0 127 182 A C H X S+ 0 0 2 -4,-1.9 4,-1.6 1,-0.2 -2,-0.2 0.914 116.1 43.5 -61.7 -45.4 17.9 0.4 -2.4 128 183 A V H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.904 115.6 46.7 -67.8 -44.0 16.4 -0.2 1.1 129 184 A K H X S+ 0 0 2 -4,-3.2 4,-2.8 -5,-0.2 5,-0.3 0.873 109.6 54.0 -68.1 -37.9 13.5 -2.3 -0.1 130 185 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 -5,-0.3 -1,-0.2 0.920 113.7 43.5 -61.1 -44.0 15.7 -4.5 -2.3 131 186 A R H X S+ 0 0 75 -4,-1.6 4,-2.3 -5,-0.2 -2,-0.2 0.917 114.4 48.4 -69.2 -45.2 17.9 -5.2 0.7 132 187 A A H X S+ 0 0 5 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.956 114.3 45.7 -61.0 -51.1 15.0 -5.8 3.2 133 188 A L H X S+ 0 0 2 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.893 113.1 49.4 -60.6 -41.7 13.2 -8.1 0.8 134 189 A T H X S+ 0 0 26 -4,-1.9 4,-3.3 -5,-0.3 -1,-0.2 0.914 110.5 50.2 -66.0 -41.1 16.3 -10.1 -0.1 135 190 A D H X S+ 0 0 55 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.946 112.4 48.0 -59.2 -48.8 17.3 -10.5 3.6 136 191 A F H X S+ 0 0 18 -4,-2.4 4,-0.5 -5,-0.2 -2,-0.2 0.911 115.6 44.4 -57.4 -46.0 13.7 -11.8 4.4 137 192 A F H >X S+ 0 0 5 -4,-2.5 3,-1.7 1,-0.2 4,-1.0 0.932 107.5 57.5 -66.4 -47.7 13.8 -14.2 1.4 138 193 A K H >< S+ 0 0 130 -4,-3.3 3,-0.6 1,-0.3 -1,-0.2 0.845 99.5 61.0 -52.6 -36.9 17.3 -15.4 2.1 139 194 A K H 3< S+ 0 0 129 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.723 106.4 44.5 -65.7 -23.5 16.2 -16.5 5.6 140 195 A R H << S+ 0 0 64 -3,-1.7 2,-1.6 -4,-0.5 9,-0.6 0.568 93.1 85.3 -95.3 -12.3 13.6 -18.9 4.2 141 196 A D X< + 0 0 24 -4,-1.0 3,-0.8 -3,-0.6 -1,-0.2 -0.585 51.5 161.0 -89.8 74.3 16.0 -20.3 1.6 142 197 A H T 3 S+ 0 0 160 -2,-1.6 -1,-0.2 1,-0.2 6,-0.1 0.866 73.8 45.7 -64.6 -39.8 17.6 -22.9 3.9 143 198 A L T 3 S- 0 0 131 -3,-0.2 -1,-0.2 4,-0.2 -2,-0.1 0.478 106.1-128.8 -82.6 -1.7 19.1 -25.1 1.1 144 199 A Q < + 0 0 167 -3,-0.8 -2,-0.1 -6,-0.2 4,-0.1 0.932 62.3 141.5 53.4 49.8 20.3 -21.9 -0.6 145 200 A Q S S- 0 0 138 2,-0.5 3,-0.1 0, 0.0 -1,-0.1 0.437 75.1-108.1 -97.9 -2.9 18.7 -23.0 -3.9 146 201 A G S S+ 0 0 31 1,-0.4 172,-2.8 -5,-0.1 2,-0.3 0.668 95.2 95.0 81.7 15.3 17.5 -19.5 -4.8 147 202 A S E -D 317 0C 28 170,-0.2 -2,-0.5 171,-0.1 -1,-0.4 -0.947 55.1-167.9-134.8 154.0 14.0 -20.7 -4.0 148 203 A A E -D 316 0C 4 168,-2.3 168,-3.2 -2,-0.3 2,-0.2 -0.975 16.8-135.2-153.7 136.6 12.0 -20.4 -0.8 149 204 A D E -D 315 0C 110 -9,-0.6 2,-0.4 -2,-0.3 166,-0.2 -0.606 22.2-171.0 -84.4 145.8 8.8 -21.7 0.8 150 205 A F E -D 314 0C 2 164,-2.3 164,-1.9 -2,-0.2 2,-0.4 -0.998 19.4-142.7-139.3 132.7 6.4 -19.3 2.6 151 206 A I E >> -D 313 0C 120 -2,-0.4 4,-2.3 162,-0.2 3,-0.9 -0.809 37.5-112.6 -88.8 137.5 3.4 -20.2 4.7 152 207 A Y H 3> S+ 0 0 47 160,-3.1 4,-2.7 -2,-0.4 5,-0.2 0.842 113.5 48.3 -37.4 -57.2 0.8 -17.5 3.9 153 208 A D H 3> S+ 0 0 39 159,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.873 113.3 47.6 -58.3 -38.3 0.8 -15.8 7.3 154 209 A D H <> S+ 0 0 41 -3,-0.9 4,-2.1 2,-0.2 -1,-0.2 0.896 111.4 51.6 -68.8 -39.7 4.6 -15.6 7.4 155 210 A F H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.936 112.0 46.1 -61.0 -48.8 4.7 -14.2 3.9 156 211 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 -5,-0.2 5,-0.3 0.889 109.4 54.4 -63.3 -41.9 2.2 -11.5 4.8 157 212 A Q H X S+ 0 0 44 -4,-2.2 4,-1.3 -5,-0.2 -1,-0.2 0.934 113.9 40.9 -59.5 -46.2 3.9 -10.6 8.0 158 213 A G H X S+ 0 0 9 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.929 118.7 44.0 -68.7 -46.3 7.3 -10.0 6.3 159 214 A T H < S+ 0 0 4 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.752 113.2 50.5 -73.0 -24.8 5.9 -8.2 3.2 160 215 A M H < S+ 0 0 0 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.795 110.8 50.9 -80.8 -28.2 3.5 -6.0 5.1 161 216 A A H < 0 0 24 -4,-1.3 -114,-0.2 -5,-0.3 -2,-0.2 0.927 360.0 360.0 -72.1 -44.9 6.3 -4.9 7.5 162 217 A I < 0 0 12 -4,-2.0 -2,-0.2 -5,-0.1 -3,-0.2 0.891 360.0 360.0 -75.4 360.0 8.7 -4.0 4.7 163 !* 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 0.0 164 53 B S > 0 0 105 0, 0.0 4,-1.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 34.5 -18.5 12.1 -12.6 165 54 B V H > + 0 0 39 1,-0.2 4,-1.9 2,-0.2 3,-0.2 0.932 360.0 51.9 -55.3 -48.4 -15.8 9.4 -12.1 166 55 B Y H > S+ 0 0 138 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.809 101.6 60.4 -60.9 -33.2 -14.7 9.7 -15.7 167 56 B T H > S+ 0 0 87 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.942 107.9 43.6 -61.6 -47.8 -14.3 13.5 -15.5 168 57 B Y H X S+ 0 0 81 -4,-1.4 4,-0.6 -3,-0.2 -2,-0.2 0.915 117.2 47.4 -63.9 -42.1 -11.7 13.3 -12.8 169 58 B F H >X S+ 0 0 4 -4,-1.9 4,-2.0 1,-0.2 3,-1.4 0.958 112.7 46.2 -63.8 -54.1 -9.9 10.5 -14.5 170 59 B S H 3< S+ 0 0 55 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.765 102.1 67.5 -62.7 -25.6 -9.8 12.0 -18.0 171 60 B A H 3< S+ 0 0 70 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.751 117.5 22.2 -67.0 -23.1 -8.7 15.4 -16.5 172 61 B V H << S+ 0 0 18 -3,-1.4 -2,-0.2 -4,-0.6 -1,-0.2 0.575 93.1 116.5-119.5 -15.7 -5.3 13.8 -15.5 173 62 B A < - 0 0 25 -4,-2.0 6,-0.2 -5,-0.1 48,-0.1 -0.137 63.6-117.9 -55.3 151.3 -4.9 10.8 -17.8 174 63 B G > - 0 0 25 4,-3.2 3,-2.0 1,-0.1 -1,-0.1 -0.155 38.1 -87.0 -81.0-177.4 -2.0 10.8 -20.2 175 64 B Q T 3 S+ 0 0 195 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.665 128.3 63.8 -67.3 -14.7 -2.3 10.6 -24.0 176 65 B D T 3 S- 0 0 75 2,-0.2 -1,-0.3 45,-0.0 3,-0.1 0.423 118.2-114.1 -85.9 1.7 -2.4 6.8 -23.8 177 66 B G S < S+ 0 0 38 -3,-2.0 45,-0.4 1,-0.3 2,-0.3 0.684 82.2 105.0 75.1 18.6 -5.6 7.3 -21.8 178 67 B E - 0 0 53 43,-0.1 -4,-3.2 -6,-0.1 2,-0.4 -0.839 62.5-130.6-127.4 165.2 -4.1 5.9 -18.6 179 68 B V B -E 220 0D 0 41,-2.2 41,-1.7 -2,-0.3 2,-0.1 -0.925 10.6-151.7-117.5 140.3 -2.9 7.3 -15.3 180 69 B D > - 0 0 20 -2,-0.4 4,-2.5 39,-0.2 5,-0.2 -0.390 48.1 -84.2 -92.7-178.2 0.5 6.6 -13.6 181 70 B A H > S+ 0 0 6 37,-0.4 4,-2.5 1,-0.2 5,-0.2 0.886 129.7 51.0 -57.7 -42.4 0.7 6.8 -9.8 182 71 B E H > S+ 0 0 32 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.914 113.2 45.1 -62.3 -43.6 1.2 10.5 -9.7 183 72 B E H > S+ 0 0 32 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.871 110.9 53.8 -69.6 -34.5 -1.8 11.1 -12.0 184 73 B L H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.924 107.8 51.1 -64.3 -42.6 -3.9 8.7 -10.0 185 74 B Q H X S+ 0 0 54 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.929 111.7 47.2 -59.1 -44.6 -3.0 10.6 -6.8 186 75 B R H X S+ 0 0 134 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.933 112.8 49.4 -63.0 -45.4 -4.1 13.8 -8.5 187 76 B C H X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.939 113.2 44.9 -59.5 -50.6 -7.3 12.3 -9.8 188 77 B L H X>S+ 0 0 0 -4,-3.0 5,-0.9 2,-0.2 4,-0.8 0.899 113.9 50.0 -63.2 -40.7 -8.3 10.8 -6.4 189 78 B T H ><5S+ 0 0 65 -4,-2.4 3,-1.1 -5,-0.3 -2,-0.2 0.952 110.7 48.4 -63.6 -48.6 -7.4 14.1 -4.6 190 79 B Q H 3<5S+ 0 0 101 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.839 105.9 59.0 -61.8 -31.0 -9.5 16.2 -7.0 191 80 B S H 3<5S- 0 0 20 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.742 97.0-143.2 -70.0 -21.8 -12.4 13.8 -6.6 192 81 B G T X<5 + 0 0 39 -3,-1.1 3,-2.4 -4,-0.8 -3,-0.1 0.671 47.7 148.7 67.7 18.3 -12.4 14.5 -2.9 193 82 B I T 3 < + 0 0 19 -5,-0.9 3,-0.1 1,-0.3 -4,-0.1 0.779 61.7 66.7 -55.7 -29.1 -13.4 10.9 -2.2 194 83 B N T > S- 0 0 16 -6,-0.3 3,-2.5 1,-0.2 -1,-0.3 0.618 83.5-172.7 -69.0 -11.0 -11.5 10.9 1.1 195 84 B G T < - 0 0 45 -3,-2.4 -1,-0.2 1,-0.3 -2,-0.0 -0.326 67.9 -10.2 57.5-120.9 -14.1 13.4 2.4 196 85 B T T 3 S+ 0 0 137 -2,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.540 120.4 92.5 -87.3 -7.0 -13.0 14.7 5.8 197 86 B Y S < S- 0 0 25 -3,-2.5 52,-0.1 1,-0.2 -3,-0.1 -0.205 92.0 -68.6 -80.6 174.8 -10.2 12.1 6.1 198 87 B S - 0 0 35 50,-0.4 -1,-0.2 1,-0.1 2,-0.1 -0.198 53.2-112.4 -61.1 153.0 -6.6 12.5 5.1 199 88 B P - 0 0 77 0, 0.0 88,-0.2 0, 0.0 2,-0.2 -0.351 43.1 -89.3 -78.8 170.3 -5.8 12.7 1.3 200 89 B F - 0 0 6 -15,-0.2 2,-0.2 -2,-0.1 -11,-0.1 -0.528 34.9-133.0 -85.9 151.4 -3.9 9.8 -0.3 201 90 B S > - 0 0 37 -2,-0.2 4,-2.0 86,-0.1 5,-0.2 -0.578 24.1-111.3 -97.2 163.2 -0.1 9.6 -0.5 202 91 B L H > S+ 0 0 44 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.892 117.8 54.9 -60.8 -40.7 1.9 8.7 -3.6 203 92 B E H > S+ 0 0 23 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.947 106.2 51.2 -58.8 -48.2 3.0 5.3 -2.1 204 93 B T H > 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