==== 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 TRANSFERASE 09-NOV-09 2WXG . COMPND 2 MOLECULE: PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CA . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR A.BERNDT,S.MILLER,O.WILLIAMS,D.D.LEE,B.T.HOUSEMAN,J.I.PACOLD . 835 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38341.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 592 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 118 14.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 49 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 304 36.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 2 3 3 1 3 2 3 4 0 1 1 0 1 1 1 1 0 1 1 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 0 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 0 PARALLEL BRIDGES PER LADDER . 4 7 3 2 2 3 1 1 1 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 1 1 1 1 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 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 1 109 A V > 0 0 143 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -39.8 7.4 7.6 -6.2 2 110 A K H > + 0 0 93 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.892 360.0 49.7 -60.0 -42.3 11.1 7.5 -7.0 3 111 A K H > S+ 0 0 170 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.887 110.5 50.6 -59.1 -44.7 11.7 5.4 -3.9 4 112 A L H > S+ 0 0 88 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.951 111.2 46.6 -61.2 -50.0 8.9 3.0 -5.0 5 113 A I H X S+ 0 0 29 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.864 110.2 55.8 -60.1 -36.6 10.3 2.6 -8.5 6 114 A N H X S+ 0 0 39 -4,-2.1 4,-2.2 -5,-0.2 11,-0.3 0.929 108.0 47.1 -64.2 -41.4 13.7 2.1 -7.0 7 115 A S H X S+ 0 0 66 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.886 112.5 49.4 -69.4 -37.1 12.4 -0.8 -4.8 8 116 A Q H X S+ 0 0 21 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.897 109.0 50.9 -73.7 -32.4 10.6 -2.4 -7.8 9 117 A I H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 6,-0.3 0.958 110.3 52.2 -60.6 -48.0 13.7 -2.2 -10.1 10 118 A S H X>S+ 0 0 26 -4,-2.2 5,-0.8 1,-0.2 4,-0.8 0.895 113.9 42.1 -53.1 -46.3 15.7 -3.9 -7.2 11 119 A L H <5S+ 0 0 122 -4,-2.1 3,-0.3 2,-0.2 -1,-0.2 0.922 115.2 50.0 -69.1 -43.2 13.1 -6.7 -7.0 12 120 A L H <5S+ 0 0 11 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.934 115.1 40.8 -62.1 -47.5 12.7 -7.1 -10.8 13 121 A I H <5S- 0 0 0 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.583 107.0-121.3 -83.4 -11.1 16.4 -7.3 -11.6 14 122 A G T <5S+ 0 0 47 -4,-0.8 2,-0.3 -3,-0.3 -3,-0.2 0.612 82.2 90.3 81.3 14.2 17.3 -9.5 -8.7 15 123 A K S - 0 0 16 -2,-0.3 3,-1.6 1,-0.1 4,-0.5 -0.508 17.7-139.8 -67.7 127.9 19.4 -4.2 -4.7 17 125 A L T >> S+ 0 0 10 -11,-0.3 4,-1.4 1,-0.3 3,-0.9 0.756 100.7 69.4 -60.0 -26.0 20.3 -0.8 -6.3 18 126 A H H 3> S+ 0 0 118 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.755 89.3 65.5 -61.2 -27.2 22.0 0.2 -3.0 19 127 A E H <> S+ 0 0 82 -3,-1.6 4,-0.6 2,-0.2 -1,-0.3 0.812 97.8 51.6 -66.3 -33.0 24.6 -2.4 -4.0 20 128 A F H X4 S+ 0 0 0 -3,-0.9 3,-1.0 -4,-0.5 5,-0.4 0.936 110.3 49.3 -63.8 -48.5 25.6 -0.2 -7.0 21 129 A D H >< S+ 0 0 85 -4,-1.4 3,-2.0 1,-0.2 -2,-0.2 0.891 103.3 61.6 -53.0 -42.8 26.0 2.8 -4.6 22 130 A S H 3< S+ 0 0 85 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.691 90.8 66.6 -66.0 -20.7 28.2 0.8 -2.2 23 131 A L T << S- 0 0 87 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.680 84.6-155.5 -69.7 -20.3 30.9 0.1 -4.8 24 132 A R < + 0 0 203 -3,-2.0 -2,-0.1 -4,-0.3 -3,-0.1 0.875 36.5 158.4 38.4 49.8 31.7 3.9 -4.8 25 133 A D > - 0 0 36 -5,-0.4 4,-2.9 1,-0.1 3,-0.3 -0.893 42.1-153.0-109.5 116.1 33.0 3.2 -8.3 26 134 A P H > S+ 0 0 77 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.847 97.3 53.7 -54.6 -38.4 33.2 6.2 -10.7 27 135 A E H > S+ 0 0 22 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.914 112.4 43.3 -64.3 -43.5 32.8 3.9 -13.8 28 136 A V H > S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.936 114.9 50.9 -62.6 -48.2 29.6 2.4 -12.4 29 137 A N H X S+ 0 0 64 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.872 112.4 45.8 -57.6 -44.0 28.4 5.9 -11.3 30 138 A D H X S+ 0 0 66 -4,-2.9 4,-2.1 -5,-0.2 5,-0.3 0.883 111.6 52.0 -68.4 -41.0 29.1 7.4 -14.8 31 139 A F H X S+ 0 0 5 -4,-2.2 4,-2.8 -5,-0.2 5,-0.4 0.952 110.4 49.8 -56.5 -49.0 27.4 4.4 -16.5 32 140 A R H X S+ 0 0 40 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.907 114.6 40.1 -62.4 -46.4 24.3 4.9 -14.4 33 141 A T H X S+ 0 0 95 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.905 118.7 46.7 -72.2 -39.1 23.7 8.6 -14.9 34 142 A K H X S+ 0 0 88 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.977 116.2 42.9 -66.5 -54.8 24.6 8.6 -18.6 35 143 A M H X S+ 0 0 2 -4,-2.8 4,-2.5 -5,-0.3 5,-0.2 0.840 110.9 57.2 -63.9 -30.6 22.5 5.6 -19.5 36 144 A R H X S+ 0 0 74 -4,-1.8 4,-2.6 -5,-0.4 -1,-0.2 0.935 109.4 45.3 -61.5 -45.5 19.7 6.9 -17.3 37 145 A Q H X S+ 0 0 120 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.948 112.8 50.6 -59.0 -53.6 19.7 10.1 -19.3 38 146 A F H X S+ 0 0 58 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.918 114.7 43.6 -49.2 -50.4 19.8 8.2 -22.6 39 147 A C H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.855 110.5 53.3 -71.9 -38.5 16.9 6.0 -21.6 40 148 A E H X S+ 0 0 75 -4,-2.6 4,-1.9 -5,-0.2 -1,-0.2 0.844 107.5 52.8 -64.2 -33.8 14.8 8.8 -20.2 41 149 A E H X S+ 0 0 115 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.866 107.3 52.6 -66.9 -36.6 15.2 10.6 -23.6 42 150 A A H X S+ 0 0 25 -4,-1.6 4,-2.1 -5,-0.2 -2,-0.2 0.928 108.0 51.1 -61.9 -44.8 14.0 7.5 -25.4 43 151 A A H X S+ 0 0 5 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.898 107.3 52.4 -59.4 -43.0 10.9 7.4 -23.1 44 152 A A H X S+ 0 0 63 -4,-1.9 4,-0.8 1,-0.2 -1,-0.2 0.921 109.9 49.1 -62.6 -45.1 10.0 11.1 -23.8 45 153 A H H >< S+ 0 0 123 -4,-1.9 3,-0.8 1,-0.2 4,-0.3 0.915 110.3 52.4 -51.9 -47.7 10.2 10.4 -27.6 46 154 A R H >< S+ 0 0 5 -4,-2.1 3,-1.4 1,-0.2 -2,-0.2 0.866 101.0 59.4 -62.7 -36.6 7.9 7.3 -27.2 47 155 A Q H 3< S+ 0 0 33 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.712 107.5 45.6 -73.9 -18.6 5.2 9.1 -25.3 48 156 A Q T << S+ 0 0 153 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.321 83.5 132.6-102.7 6.6 4.6 11.5 -28.1 49 157 A L < - 0 0 20 -3,-1.4 -3,-0.1 -4,-0.3 117,-0.0 -0.184 65.5-105.5 -51.4 142.5 4.6 8.9 -30.9 50 158 A G > - 0 0 34 1,-0.1 4,-2.3 4,-0.0 5,-0.2 -0.305 38.9-102.9 -59.5 159.7 1.8 9.0 -33.4 51 159 A W H > S+ 0 0 50 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.873 122.8 47.0 -62.2 -37.4 -0.8 6.3 -32.9 52 160 A V H > S+ 0 0 59 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.889 112.2 51.3 -68.1 -38.0 0.4 4.1 -35.8 53 161 A E H > S+ 0 0 99 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.861 105.9 55.7 -64.9 -37.1 4.0 4.6 -34.6 54 162 A W H X S+ 0 0 0 -4,-2.3 4,-3.1 2,-0.2 5,-0.3 0.884 106.4 50.6 -59.0 -42.5 2.9 3.5 -31.1 55 163 A L H X S+ 0 0 0 -4,-1.6 4,-3.1 1,-0.2 -2,-0.2 0.921 108.1 52.1 -62.2 -44.2 1.6 0.3 -32.6 56 164 A Q H < S+ 0 0 102 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.828 114.6 45.0 -59.9 -34.4 4.9 -0.2 -34.4 57 165 A Y H < S+ 0 0 7 -4,-1.8 407,-2.3 2,-0.1 408,-0.4 0.956 126.4 25.6 -71.2 -53.4 6.6 0.2 -30.9 58 166 A S H < S+ 0 0 4 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.818 135.2 27.3 -90.0 -30.4 4.3 -1.9 -28.8 59 167 A F S < S- 0 0 7 -4,-3.1 70,-0.3 -5,-0.3 -1,-0.2 -0.544 78.3-167.5-130.1 62.4 2.9 -4.4 -31.3 60 168 A P - 0 0 27 0, 0.0 69,-0.2 0, 0.0 -4,-0.1 -0.223 36.1 -91.8 -58.6 146.6 5.5 -4.8 -34.1 61 169 A L - 0 0 30 1,-0.1 2,-0.8 67,-0.1 69,-0.1 -0.201 26.3-144.3 -60.3 142.4 4.2 -6.6 -37.1 62 170 A Q + 0 0 37 67,-0.4 78,-2.9 -3,-0.1 79,-0.4 -0.857 31.9 176.7-107.7 95.6 4.6 -10.4 -37.4 63 171 A L B -A 139 0A 39 -2,-0.8 76,-0.2 76,-0.3 75,-0.1 -0.684 35.2-103.1-100.2 153.3 5.1 -10.9 -41.2 64 172 A E 0 0 63 74,-3.3 -1,-0.1 -2,-0.3 76,-0.0 -0.432 360.0 360.0 -67.3 145.1 5.9 -14.1 -43.1 65 173 A P 0 0 74 0, 0.0 -1,-0.1 0, 0.0 558,-0.0 -0.214 360.0 360.0 -56.8 360.0 9.6 -14.4 -44.1 66 ! 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 67 187 A N 0 0 165 0, 0.0 2,-0.3 0, 0.0 21,-0.0 0.000 360.0 360.0 360.0 -74.3 -6.2 -14.8 -55.6 68 188 A R - 0 0 128 1,-0.0 21,-2.2 2,-0.0 22,-0.3 -0.858 360.0-108.8-119.6 147.0 -7.7 -17.0 -52.9 69 189 A A E -B 88 0B 54 -2,-0.3 2,-0.3 19,-0.2 19,-0.2 -0.407 36.3-179.4 -68.0 140.4 -11.0 -17.0 -50.9 70 190 A L E -B 87 0B 9 17,-2.4 17,-3.8 -2,-0.1 2,-0.4 -0.925 17.7-153.2-147.6 120.7 -10.7 -16.1 -47.2 71 191 A L E -B 86 0B 89 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.741 20.5-178.9 -87.1 139.2 -13.4 -15.9 -44.5 72 192 A V E -B 85 0B 0 13,-2.2 13,-3.0 -2,-0.4 2,-0.4 -0.995 21.1-142.8-140.6 133.8 -12.7 -13.6 -41.6 73 193 A N E -Bc 84 153B 10 79,-3.1 81,-2.8 -2,-0.3 2,-0.4 -0.832 25.2-178.5 -94.2 131.9 -14.7 -12.8 -38.5 74 194 A V E +Bc 83 154B 0 9,-2.6 9,-2.7 -2,-0.4 2,-0.3 -0.998 8.2 169.8-137.1 131.9 -14.5 -9.1 -37.4 75 195 A K E -Bc 82 155B 34 79,-2.0 81,-3.3 -2,-0.4 2,-0.4 -0.804 33.3-108.8-127.5 171.1 -16.1 -7.3 -34.5 76 196 A F E > - c 0 156B 26 5,-0.7 3,-1.3 -2,-0.3 81,-0.2 -0.840 37.4-103.0-104.3 145.5 -15.6 -3.9 -32.9 77 197 A E T 3 S+ 0 0 101 79,-2.0 2,-0.5 -2,-0.4 80,-0.1 0.754 112.9 39.4 -30.1 -61.5 -13.9 -3.3 -29.6 78 198 A G T 3 S+ 0 0 83 2,-0.0 2,-0.3 -3,-0.0 -1,-0.3 -0.145 106.1 72.5 -96.0 43.6 -16.9 -2.7 -27.3 79 199 A S < - 0 0 41 -3,-1.3 -3,-0.0 -2,-0.5 -4,-0.0 -1.000 59.7-147.7-155.1 149.8 -19.4 -5.3 -28.7 80 200 A E S S+ 0 0 176 -2,-0.3 2,-0.1 -5,-0.1 -1,-0.1 0.695 75.0 102.6 -86.2 -23.0 -20.3 -9.0 -28.9 81 201 A E + 0 0 136 -5,-0.1 -5,-0.7 -6,-0.0 2,-0.3 -0.405 52.6 176.9 -64.6 131.9 -21.8 -8.5 -32.4 82 202 A S E -B 75 0B 53 -7,-0.2 2,-0.4 -2,-0.1 -7,-0.2 -0.893 21.7-140.9-136.1 164.9 -19.5 -9.7 -35.1 83 203 A F E -B 74 0B 36 -9,-2.7 -9,-2.6 -2,-0.3 2,-0.6 -0.995 7.5-145.4-132.3 131.9 -19.5 -10.1 -38.9 84 204 A T E -B 73 0B 86 -2,-0.4 2,-0.4 -11,-0.2 -11,-0.2 -0.873 25.5-171.8 -97.2 124.1 -18.1 -12.9 -41.1 85 205 A F E -B 72 0B 18 -13,-3.0 -13,-2.2 -2,-0.6 2,-0.7 -0.895 24.5-137.0-117.5 140.7 -16.7 -11.6 -44.4 86 206 A Q E +B 71 0B 151 -2,-0.4 -15,-0.2 -15,-0.2 2,-0.2 -0.888 42.7 155.0 -93.1 114.7 -15.4 -13.3 -47.5 87 207 A V E -B 70 0B 11 -17,-3.8 -17,-2.4 -2,-0.7 2,-0.4 -0.583 40.6 -98.6-120.6-172.5 -12.3 -11.4 -48.6 88 208 A S E > -B 69 0B 17 -19,-0.2 3,-1.6 -2,-0.2 48,-0.3 -0.904 18.4-126.9-112.2 147.4 -9.2 -12.4 -50.5 89 209 A T T 3 S+ 0 0 8 -21,-2.2 48,-2.2 -2,-0.4 49,-0.2 0.696 115.1 55.1 -57.1 -19.6 -5.8 -13.4 -49.3 90 210 A K T 3 S+ 0 0 131 -22,-0.3 -1,-0.3 46,-0.2 48,-0.0 0.623 85.8 105.6 -91.0 -12.7 -4.5 -10.7 -51.6 91 211 A D < - 0 0 50 -3,-1.6 45,-3.1 44,-0.1 46,-0.2 -0.280 69.5-126.2 -64.0 151.1 -6.7 -8.0 -50.0 92 212 A M >> - 0 0 76 43,-0.3 4,-1.4 44,-0.1 3,-0.7 -0.586 24.5-105.0 -97.9 161.6 -5.0 -5.5 -47.6 93 213 A P H 3> S+ 0 0 2 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.845 118.6 60.0 -55.4 -36.9 -6.1 -4.7 -44.0 94 214 A L H 3> S+ 0 0 80 38,-0.3 4,-2.5 1,-0.2 5,-0.1 0.883 102.7 50.7 -57.4 -43.7 -7.6 -1.4 -45.1 95 215 A A H <> S+ 0 0 44 -3,-0.7 4,-1.9 2,-0.2 -1,-0.2 0.882 111.4 48.5 -63.0 -39.9 -10.1 -3.1 -47.5 96 216 A L H X S+ 0 0 0 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.909 111.2 49.5 -65.9 -44.6 -11.2 -5.5 -44.8 97 217 A M H X S+ 0 0 7 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.866 107.2 56.3 -65.6 -36.8 -11.7 -2.6 -42.3 98 218 A A H X S+ 0 0 24 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.925 107.5 48.2 -56.6 -47.2 -13.7 -0.8 -45.0 99 219 A C H X S+ 0 0 25 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.872 110.9 51.9 -59.0 -42.2 -16.1 -3.8 -45.3 100 220 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.889 110.4 47.1 -62.1 -42.4 -16.4 -3.9 -41.5 101 221 A L H X S+ 0 0 6 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.765 110.9 51.6 -74.8 -27.4 -17.3 -0.2 -41.3 102 222 A R H X S+ 0 0 150 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.908 112.2 46.1 -73.0 -44.8 -19.9 -0.5 -44.1 103 223 A K H X S+ 0 0 107 -4,-2.2 4,-2.9 2,-0.2 5,-0.4 0.942 111.3 52.4 -59.2 -48.1 -21.6 -3.4 -42.4 104 224 A K H X S+ 0 0 44 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.871 109.2 51.2 -54.5 -41.6 -21.4 -1.5 -39.1 105 225 A A H <>S+ 0 0 11 -4,-1.5 5,-0.6 2,-0.2 -1,-0.2 0.863 114.3 42.1 -64.3 -39.6 -23.1 1.4 -40.8 106 226 A T H <5S+ 0 0 80 -4,-1.8 3,-0.2 3,-0.2 -2,-0.2 0.973 120.2 40.3 -74.0 -54.6 -25.9 -0.7 -42.3 107 227 A V H <5S+ 0 0 83 -4,-2.9 2,-0.7 1,-0.3 -2,-0.2 0.897 126.0 38.7 -58.1 -46.2 -26.6 -2.9 -39.2 108 228 A F T <5S- 0 0 129 -4,-2.3 -1,-0.3 -5,-0.4 0, 0.0 -0.901 120.3 -99.3-109.7 98.0 -26.2 0.2 -36.9 109 229 A R T 5 - 0 0 214 -2,-0.7 -3,-0.2 -3,-0.2 -2,-0.1 0.261 51.3-103.7 -36.9 132.1 -27.9 2.9 -39.0 110 230 A Q < + 0 0 132 -5,-0.6 -1,-0.1 1,-0.1 -5,-0.1 -0.315 65.8 124.8 -83.6 128.9 -25.3 4.9 -40.9 111 231 A P 0 0 105 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162.9 51.3 -17.6 -44.5 348 525 A E H 3> S+ 0 0 128 1,-0.3 4,-1.7 2,-0.2 -1,-0.1 0.838 121.8 50.7 -56.9 -41.5 53.6 -14.8 -43.4 349 526 A H H 3> S+ 0 0 127 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.872 107.4 54.6 -64.3 -36.4 54.5 -13.6 -46.9 350 527 A E H <> S+ 0 0 40 -3,-0.6 4,-2.1 1,-0.2 -1,-0.2 0.883 105.0 54.7 -63.4 -38.4 50.8 -13.5 -47.8 351 528 A K H X S+ 0 0 69 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.922 104.8 53.2 -57.9 -47.7 50.2 -11.2 -44.8 352 529 A D H X S+ 0 0 109 -4,-1.7 4,-2.9 1,-0.2 -1,-0.2 0.845 107.8 51.0 -57.3 -39.8 52.9 -8.8 -46.0 353 530 A L H X S+ 0 0 29 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.941 110.8 47.5 -65.7 -48.3 51.2 -8.5 -49.4 354 531 A V H < S+ 0 0 1 -4,-2.1 7,-0.2 2,-0.2 -2,-0.2 0.926 115.9 45.3 -56.5 -47.8 47.8 -7.7 -47.8 355 532 A W H >< S+ 0 0 46 -4,-2.7 3,-1.7 1,-0.2 -2,-0.2 0.947 112.5 49.5 -64.6 -49.4 49.3 -5.2 -45.5 356 533 A K H 3< S+ 0 0 156 -4,-2.9 3,-0.4 1,-0.3 -1,-0.2 0.875 115.8 46.3 -52.3 -38.2 51.4 -3.6 -48.3 357 534 A M T >X S+ 0 0 36 -4,-2.3 4,-1.7 1,-0.2 3,-0.7 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2,-0.1 4,-0.1 0.564 88.7 69.1 -77.6 -6.5 34.5 -6.6 -47.4 368 545 A A G <> + 0 0 11 -3,-2.4 4,-1.9 -7,-0.3 3,-0.5 0.256 62.7 115.8 -95.1 11.4 38.0 -8.0 -46.7 369 546 A L H <> S+ 0 0 0 -3,-1.1 4,-3.1 1,-0.2 5,-0.2 0.848 71.4 56.2 -39.5 -49.7 38.4 -5.6 -43.7 370 547 A A H > S+ 0 0 7 -3,-0.4 4,-2.4 1,-0.2 -1,-0.2 0.928 105.9 50.1 -56.2 -46.3 38.6 -8.4 -41.2 371 548 A R H > S+ 0 0 55 -3,-0.5 4,-0.6 2,-0.2 -1,-0.2 0.901 112.4 47.3 -60.1 -44.1 41.4 -10.1 -43.1 372 549 A L H >X S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.2 4,-1.2 0.942 110.8 52.0 -61.4 -49.3 43.4 -6.8 -43.1 373 550 A L H 3< S+ 0 0 1 -4,-3.1 3,-0.4 1,-0.3 -2,-0.2 0.864 106.1 54.4 -54.8 -40.0 42.6 -6.3 -39.4 374 551 A L H 3< S+ 0 0 76 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.618 110.3 47.7 -71.7 -14.3 44.0 -9.8 -38.7 375 552 A V H << S+ 0 0 16 -3,-1.5 -1,-0.2 -4,-0.6 -2,-0.2 0.564 86.4 103.3-100.7 -12.7 47.3 -8.9 -40.4 376 553 A T S < S- 0 0 8 -4,-1.2 2,-1.2 -3,-0.4 8,-0.1 -0.492 78.8-120.3 -73.2 142.4 47.9 -5.5 -38.8 377 554 A K > - 0 0 125 1,-0.2 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4,-2.0 2,-0.2 -2,-0.2 0.936 111.7 49.6 -72.7 -46.4 45.1 0.9 -39.9 388 565 A L H X S+ 0 0 1 -4,-3.4 4,-2.6 1,-0.2 -2,-0.2 0.892 105.0 58.9 -60.1 -40.2 42.8 3.3 -38.0 389 566 A Y H < S+ 0 0 135 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.916 111.1 40.9 -54.6 -47.5 43.3 6.0 -40.7 390 567 A L H >< S+ 0 0 2 -4,-1.2 3,-0.6 1,-0.2 -1,-0.2 0.819 112.5 56.8 -67.8 -33.4 41.9 3.6 -43.3 391 568 A L H >< S+ 0 0 7 -4,-2.0 3,-1.3 1,-0.2 -2,-0.2 0.865 98.5 59.7 -68.1 -36.7 39.2 2.4 -40.9 392 569 A C T 3< S+ 0 0 67 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.679 113.5 38.0 -65.6 -17.6 37.9 6.0 -40.4 393 570 A S T < S+ 0 0 70 -3,-0.6 -1,-0.3 -4,-0.4 -2,-0.2 0.284 88.5 127.7-110.4 9.1 37.1 6.2 -44.1 394 571 A W < - 0 0 8 -3,-1.3 3,-0.1 -4,-0.1 -3,-0.1 -0.399 63.1-115.2 -75.1 135.5 36.0 2.6 -44.6 395 572 A P - 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.405 41.3 -90.7 -66.4 150.9 32.6 2.2 -46.3 396 573 A E - 0 0 112 1,-0.1 23,-0.1 25,-0.1 22,-0.0 -0.280 46.9-138.7 -56.9 143.0 29.9 0.6 -44.2 397 574 A L - 0 0 6 1,-0.1 -1,-0.1 -3,-0.1 -30,-0.0 -0.622 22.4 -87.9-103.1 162.9 29.8 -3.2 -44.6 398 575 A P > - 0 0 52 0, 0.0 4,-2.1 0, 0.0 3,-0.4 -0.339 42.5-105.1 -66.3 159.0 26.9 -5.6 -44.9 399 576 A V H > S+ 0 0 19 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.890 120.8 56.2 -47.3 -50.5 25.2 -7.1 -41.7 400 577 A L H > S+ 0 0 66 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.904 108.9 45.7 -50.8 -49.7 27.0 -10.4 -42.3 401 578 A S H > S+ 0 0 16 -3,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.877 110.8 53.2 -63.5 -40.7 30.4 -8.8 -42.3 402 579 A A H < S+ 0 0 0 -4,-2.1 4,-0.4 1,-0.2 -1,-0.2 0.861 102.4 58.9 -63.5 -36.4 29.6 -6.7 -39.2 403 580 A L H >< S+ 0 0 0 -4,-2.4 3,-0.9 1,-0.2 -1,-0.2 0.880 104.6 50.2 -60.3 -39.6 28.6 -9.8 -37.3 404 581 A E H >< S+ 0 0 67 -4,-1.3 3,-2.0 1,-0.2 -1,-0.2 0.898 103.3 61.2 -61.5 -41.7 32.1 -11.3 -37.8 405 582 A L T 3< S+ 0 0 3 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.524 92.2 66.2 -69.3 -5.9 33.6 -8.0 -36.6 406 583 A L T < S+ 0 0 18 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.561 76.8 113.8 -89.0 -10.9 32.0 -8.5 -33.2 407 584 A D S X S- 0 0 29 -3,-2.0 3,-2.4 -4,-0.2 392,-0.1 -0.223 84.9-111.9 -57.4 149.9 34.1 -11.5 -32.5 408 585 A F T 3 S+ 0 0 11 1,-0.3 -202,-0.2 -203,-0.1 -1,-0.1 0.724 113.1 78.4 -57.6 -20.7 36.7 -11.3 -29.6 409 586 A S T 3 S+ 0 0 37 1,-0.2 -1,-0.3 -204,-0.2 -202,-0.1 0.627 91.6 54.7 -58.5 -15.7 39.3 -11.5 -32.4 410 587 A F < + 0 0 18 -3,-2.4 -1,-0.2 1,-0.1 -205,-0.1 -0.624 65.1 153.2-123.7 73.5 38.5 -7.8 -33.1 411 588 A P + 0 0 29 0, 0.0 35,-0.1 0, 0.0 -1,-0.1 0.611 31.0 113.5 -80.3 -17.3 39.0 -6.1 -29.7 412 589 A D > - 0 0 4 1,-0.1 4,-2.6 -208,-0.1 5,-0.1 -0.295 65.7-135.1 -63.3 142.6 39.9 -2.6 -30.8 413 590 A C H > S+ 0 0 48 1,-0.2 4,-2.5 2,-0.2 -1,-0.1 0.825 103.2 52.4 -70.8 -32.2 37.3 0.0 -29.8 414 591 A Y H > S+ 0 0 66 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.878 111.6 47.6 -68.3 -38.4 37.2 1.8 -33.1 415 592 A V H > S+ 0 0 2 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.942 111.1 51.4 -64.4 -46.6 36.7 -1.5 -34.8 416 593 A G H X S+ 0 0 25 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.920 112.2 46.8 -54.9 -44.6 33.9 -2.3 -32.3 417 594 A S H 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A T > - 0 0 74 1,-0.1 4,-2.9 -2,-0.1 5,-0.2 -0.369 24.0-109.7 -68.0 160.2 15.8 -4.7 -39.3 428 605 A D H > S+ 0 0 61 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.915 121.4 54.5 -61.8 -37.4 14.0 -5.4 -36.0 429 606 A D H > S+ 0 0 95 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.913 111.1 43.4 -61.9 -45.3 13.3 -8.9 -37.3 430 607 A E H > S+ 0 0 64 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.910 113.2 52.5 -63.9 -45.1 17.0 -9.6 -37.9 431 608 A L H X S+ 0 0 0 -4,-2.9 4,-1.0 1,-0.2 -2,-0.2 0.939 109.4 49.2 -57.6 -46.7 18.0 -8.0 -34.6 432 609 A F H >< S+ 0 0 49 -4,-3.1 3,-0.7 1,-0.2 4,-0.4 0.925 108.8 53.1 -57.4 -43.7 15.5 -10.3 -32.9 433 610 A Q H 3< S+ 0 0 23 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.867 120.6 32.8 -59.6 -35.1 17.0 -13.3 -34.8 434 611 A Y H 3X S+ 0 0 18 -4,-2.2 4,-2.2 1,-0.2 3,-0.3 0.351 87.0 103.6-105.3 4.6 20.6 -12.3 -33.5 435 612 A L H S+ 0 0 4 -4,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.920 111.0 42.2 -50.5 -48.5 20.9 -13.9 -28.2 437 614 A Q H > S+ 0 0 3 -3,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.884 111.0 54.3 -69.9 -40.3 24.4 -13.6 -29.7 438 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0.917 106.7 51.9 -59.8 -43.2 15.0 -33.9 -53.1 778 959 A Y H X S+ 0 0 22 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.936 109.9 49.0 -57.0 -45.7 13.6 -31.9 -50.1 779 960 A C H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.940 112.9 47.3 -59.7 -47.8 16.7 -32.9 -48.0 780 961 A E H X S+ 0 0 24 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.920 112.4 48.7 -59.6 -47.7 19.0 -31.9 -50.8 781 962 A R H X S+ 0 0 108 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.916 113.6 47.3 -55.4 -47.8 17.3 -28.5 -51.4 782 963 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 -5,-0.2 -2,-0.2 0.928 113.4 48.0 -62.1 -47.5 17.3 -27.7 -47.6 783 964 A Y H X S+ 0 0 0 -4,-2.8 4,-2.3 -5,-0.2 -2,-0.2 0.920 110.9 50.5 -60.4 -44.4 20.9 -28.6 -47.3 784 965 A T H X S+ 0 0 14 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.876 109.2 51.9 -67.9 -34.1 22.0 -26.6 -50.3 785 966 A I H X S+ 0 0 0 -4,-2.2 4,-0.7 -5,-0.2 3,-0.3 0.948 109.1 48.8 -63.6 -48.3 20.1 -23.5 -49.0 786 967 A L H >< S+ 0 0 0 -4,-2.2 3,-1.4 1,-0.2 7,-0.2 0.914 106.3 58.0 -58.9 -40.8 21.8 -23.7 -45.6 787 968 A R H >< S+ 0 0 25 -4,-2.3 3,-1.9 1,-0.3 4,-0.3 0.884 99.7 57.8 -54.9 -40.7 25.3 -24.0 -47.3 788 969 A R H 3< S+ 0 0 142 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.701 113.0 39.8 -66.6 -20.5 24.7 -20.7 -49.1 789 970 A H T XX S+ 0 0 53 -3,-1.4 4,-1.6 -4,-0.7 3,-0.8 -0.027 80.5 124.3-109.6 25.0 24.3 -19.0 -45.7 790 971 A G H <> + 0 0 1 -3,-1.9 4,-2.4 1,-0.3 5,-0.1 0.888 68.9 55.1 -57.1 -41.6 27.1 -21.1 -44.2 791 972 A L H 3> S+ 0 0 83 -4,-0.3 4,-2.8 1,-0.2 -1,-0.3 0.826 101.1 58.1 -63.7 -33.8 28.9 -18.0 -43.1 792 973 A L H <> S+ 0 0 13 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.947 109.5 44.5 -61.9 -46.7 26.0 -16.6 -41.2 793 974 A F H X S+ 0 0 0 -4,-1.6 4,-2.8 -7,-0.2 5,-0.2 0.926 113.6 51.1 -62.2 -43.1 25.9 -19.8 -39.0 794 975 A L H X S+ 0 0 22 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.928 112.1 45.9 -59.2 -48.2 29.7 -19.7 -38.6 795 976 A H H X S+ 0 0 22 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.885 114.4 47.8 -61.2 -42.5 29.7 -16.1 -37.4 796 977 A L H X S+ 0 0 0 -4,-2.3 4,-1.7 -5,-0.2 -2,-0.2 0.914 112.7 47.5 -69.1 -42.6 26.7 -16.6 -35.0 797 978 A F H X S+ 0 0 0 -4,-2.8 4,-0.7 2,-0.2 -2,-0.2 0.875 109.4 55.3 -65.0 -36.1 28.2 -19.8 -33.5 798 979 A A H >< S+ 0 0 18 -4,-2.4 3,-1.0 -5,-0.2 4,-0.3 0.920 108.8 47.0 -60.2 -45.3 31.6 -17.9 -33.1 799 980 A L H >< S+ 0 0 1 -4,-2.1 3,-1.8 1,-0.2 -1,-0.2 0.873 104.3 63.4 -62.3 -33.7 29.8 -15.1 -31.2 800 981 A M H >< S+ 0 0 3 -4,-1.7 3,-2.1 1,-0.3 5,-0.4 0.657 79.2 81.3 -69.5 -17.3 28.1 -17.8 -29.1 801 982 A R G X< S+ 0 0 87 -3,-1.0 3,-1.4 -4,-0.7 -1,-0.3 0.798 79.5 71.6 -54.6 -27.6 31.5 -19.0 -27.8 802 983 A A G < S+ 0 0 13 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.711 84.5 67.6 -58.3 -23.3 31.0 -16.1 -25.4 803 984 A A G < S- 0 0 7 -3,-2.1 -1,-0.2 -4,-0.1 -2,-0.2 0.712 98.4-134.3 -74.2 -19.9 28.3 -18.0 -23.5 804 985 A G < + 0 0 50 -3,-1.4 5,-0.1 -4,-0.3 -3,-0.1 0.804 38.4 169.2 66.4 33.2 30.7 -20.7 -22.2 805 986 A L > - 0 0 2 3,-0.4 3,-1.8 -5,-0.4 -1,-0.2 -0.594 39.2-131.2 -67.2 133.1 28.5 -23.7 -23.1 806 987 A P T 3 S+ 0 0 108 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.781 107.3 51.4 -64.9 -20.6 30.7 -26.7 -22.6 807 988 A E T 3 S+ 0 0 23 1,-0.2 2,-0.2 2,-0.1 -66,-0.2 0.420 112.2 48.3 -93.1 1.5 29.7 -28.1 -26.0 808 989 A L S < S+ 0 0 0 -3,-1.8 -3,-0.4 -8,-0.1 -4,-0.3 -0.638 77.5 114.0-136.7 79.7 30.6 -24.8 -27.7 809 990 A S + 0 0 66 -3,-0.3 2,-0.3 -2,-0.2 -2,-0.1 0.576 68.9 11.0-122.7 -23.6 34.1 -24.0 -26.2 810 991 A C S > S- 0 0 47 -3,-0.1 4,-1.0 1,-0.0 3,-0.5 -0.863 83.7 -77.8-157.2 178.8 36.7 -24.0 -29.0 811 992 A S H > S+ 0 0 78 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.773 117.8 63.7 -65.9 -32.3 37.6 -24.2 -32.6 812 993 A K H > S+ 0 0 163 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.918 101.1 53.2 -58.0 -42.6 37.0 -27.9 -32.9 813 994 A D H > S+ 0 0 4 -3,-0.5 4,-0.6 1,-0.2 -1,-0.2 0.880 112.6 43.0 -59.1 -40.5 33.3 -27.2 -32.1 814 995 A I H X S+ 0 0 16 -4,-1.0 4,-1.3 1,-0.2 3,-0.3 0.741 105.4 63.5 -78.3 -25.4 33.0 -24.7 -34.9 815 996 A Q H X S+ 0 0 77 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.800 92.6 66.3 -64.0 -31.2 35.0 -27.0 -37.3 816 997 A Y H X S+ 0 0 17 -4,-1.3 4,-2.5 1,-0.2 -1,-0.2 0.899 102.6 44.7 -57.6 -42.5 32.1 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40.8-107.9 -74.1 159.5 32.1 -26.6 -54.5 827 1008 A E H > S+ 0 0 73 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.906 123.1 49.4 -57.7 -41.1 28.3 -26.9 -54.4 828 1009 A E H > S+ 0 0 138 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.943 113.1 46.2 -62.7 -46.3 28.5 -29.9 -56.7 829 1010 A E H > S+ 0 0 108 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.911 110.7 52.9 -62.0 -44.8 31.2 -31.5 -54.5 830 1011 A A H X S+ 0 0 0 -4,-3.3 4,-2.9 1,-0.2 -1,-0.2 0.914 110.0 48.6 -58.3 -42.3 29.2 -30.8 -51.3 831 1012 A L H X S+ 0 0 15 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.851 108.1 52.8 -69.2 -36.1 26.1 -32.5 -52.8 832 1013 A K H X S+ 0 0 141 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.956 113.7 44.9 -60.4 -46.8 28.0 -35.6 -53.9 833 1014 A H H X S+ 0 0 60 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.898 111.5 51.1 -64.4 -45.1 29.3 -35.8 -50.3 834 1015 A F H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.895 110.1 51.9 -58.8 -39.8 25.9 -35.2 -48.8 835 1016 A R H X S+ 0 0 90 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.874 105.4 53.8 -64.7 -38.5 24.5 -37.9 -51.1 836 1017 A V H X S+ 0 0 60 -4,-2.0 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846 1027 A W 0 0 254 -2,-0.2 -1,-0.3 0, 0.0 -2,-0.1 0.218 360.0 360.0 27.1 360.0 17.1 -51.6 -40.8