==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 24-AUG-11 3TJP . COMPND 2 MOLECULE: PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CA . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.S.KNAPP,R.A.ELLING,E.ORNELAS . 840 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36273.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 574 68.3 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 . 113 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 52 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 297 35.4 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 3 2 3 1 4 1 1 3 2 0 3 1 1 2 1 0 1 0 0 0 0 2 0 0 0 0 0 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 . 3 5 3 3 3 2 2 1 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 1 1 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 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 1 144 A S >> 0 0 130 0, 0.0 4,-1.6 0, 0.0 3,-0.6 0.000 360.0 360.0 360.0 129.8 29.4 -28.8 0.4 2 145 A E H 3> + 0 0 99 1,-0.3 4,-1.1 2,-0.2 3,-0.3 0.900 360.0 39.1 -52.3 -48.4 27.1 -26.6 -1.8 3 146 A E H 3> S+ 0 0 64 1,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.647 109.3 63.7 -79.0 -15.6 24.9 -25.6 1.1 4 147 A S H <> S+ 0 0 44 -3,-0.6 4,-1.3 2,-0.2 -1,-0.2 0.804 102.0 48.3 -78.6 -30.4 27.9 -25.3 3.5 5 148 A Q H X S+ 0 0 64 -4,-1.6 4,-3.1 -3,-0.3 5,-0.2 0.863 108.2 53.0 -77.2 -38.4 29.5 -22.5 1.5 6 149 A A H X S+ 0 0 64 -4,-1.1 4,-1.2 2,-0.2 -1,-0.2 0.821 109.2 51.7 -64.3 -30.9 26.2 -20.5 1.3 7 150 A F H X S+ 0 0 19 -4,-0.9 4,-1.6 2,-0.2 -1,-0.2 0.866 111.4 46.0 -71.3 -38.6 26.1 -20.9 5.1 8 151 A Q H X S+ 0 0 23 -4,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.887 110.2 53.3 -68.7 -40.8 29.7 -19.6 5.3 9 152 A R H X S+ 0 0 59 -4,-3.1 4,-1.3 1,-0.2 -2,-0.2 0.812 106.8 54.1 -63.2 -30.2 28.8 -16.8 2.9 10 153 A Q H X S+ 0 0 78 -4,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.897 106.7 50.4 -68.9 -41.7 25.9 -16.0 5.3 11 154 A L H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 5,-0.2 0.880 105.5 58.0 -61.6 -39.1 28.4 -15.7 8.2 12 155 A T H X>S+ 0 0 35 -4,-2.0 4,-2.7 1,-0.2 5,-0.6 0.883 106.1 47.1 -61.0 -41.2 30.6 -13.4 6.2 13 156 A A H <5S+ 0 0 71 -4,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.820 114.6 47.2 -71.8 -31.9 27.8 -10.8 5.7 14 157 A L H <5S+ 0 0 4 -4,-1.5 -2,-0.2 1,-0.1 -1,-0.2 0.882 116.9 43.4 -73.1 -40.3 26.9 -11.0 9.4 15 158 A I H <5S- 0 0 1 -4,-2.8 -2,-0.2 2,-0.2 -3,-0.2 0.891 97.6-136.3 -73.1 -42.5 30.5 -10.6 10.5 16 159 A G T <5S+ 0 0 53 -4,-2.7 2,-0.3 1,-0.3 -3,-0.2 0.486 78.1 69.0 93.6 6.1 31.5 -7.9 8.0 17 160 A Y S - 0 0 54 -2,-0.3 3,-1.1 1,-0.1 -9,-0.1 -0.837 21.0-177.2-101.2 109.8 35.8 -12.9 5.4 19 162 A V T 3 S+ 0 0 15 -2,-0.7 -1,-0.1 1,-0.3 15,-0.1 0.590 81.1 68.5 -80.2 -10.8 37.5 -15.3 7.7 20 163 A T T 3 S+ 0 0 67 -12,-0.1 2,-0.7 2,-0.0 -1,-0.3 0.403 77.0 103.7 -85.9 2.4 38.1 -17.7 4.8 21 164 A D < + 0 0 63 -3,-1.1 3,-0.3 1,-0.1 -3,-0.0 -0.779 40.2 172.6 -93.0 112.2 40.6 -15.1 3.4 22 165 A V > + 0 0 101 -2,-0.7 3,-1.4 1,-0.2 -1,-0.1 0.346 52.3 101.5 -96.8 3.7 44.2 -16.2 3.9 23 166 A S T 3 S+ 0 0 78 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.786 82.2 47.6 -60.4 -29.9 45.7 -13.4 1.8 24 167 A N T 3 S+ 0 0 8 -3,-0.3 264,-0.4 2,-0.0 2,-0.4 0.393 95.6 92.1 -95.5 3.0 46.7 -11.3 4.8 25 168 A V < - 0 0 45 -3,-1.4 262,-0.1 1,-0.1 3,-0.0 -0.806 49.0-168.1-108.4 139.9 48.4 -14.0 6.9 26 169 A H S S+ 0 0 61 -2,-0.4 2,-0.3 240,-0.0 -1,-0.1 0.348 83.3 17.0 -96.0 2.7 52.0 -15.2 7.1 27 170 A D S S- 0 0 34 -5,-0.1 3,-0.3 0, 0.0 4,-0.2 -0.926 82.2-100.7-158.3-176.8 50.9 -18.3 9.1 28 171 A D S > S+ 0 0 59 -2,-0.3 4,-3.2 1,-0.2 5,-0.3 0.351 76.8 115.5 -95.5 4.7 47.9 -20.5 10.0 29 172 A E H > S+ 0 0 5 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.839 78.8 46.6 -46.8 -47.1 47.3 -19.1 13.5 30 173 A L H > S+ 0 0 22 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.939 115.2 45.3 -61.7 -49.5 43.9 -17.7 12.6 31 174 A E H > S+ 0 0 52 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.895 110.0 55.3 -60.8 -41.8 42.8 -20.9 10.9 32 175 A F H X S+ 0 0 81 -4,-3.2 4,-1.6 1,-0.2 -1,-0.2 0.836 110.0 48.0 -59.1 -32.9 44.2 -22.9 13.8 33 176 A T H X S+ 0 0 2 -4,-1.5 4,-2.5 -5,-0.3 -2,-0.2 0.878 103.1 59.0 -77.0 -41.0 42.0 -20.8 16.1 34 177 A R H < S+ 0 0 42 -4,-2.3 4,-0.2 1,-0.2 -2,-0.2 0.895 115.3 37.9 -53.1 -41.8 38.8 -21.2 14.0 35 178 A R H >X S+ 0 0 166 -4,-1.8 3,-1.0 1,-0.2 4,-0.6 0.825 111.4 59.4 -78.7 -34.1 39.2 -25.0 14.5 36 179 A G H >< S+ 0 0 17 -4,-1.6 3,-0.6 1,-0.3 -2,-0.2 0.846 103.3 52.2 -62.3 -34.5 40.4 -24.6 18.1 37 180 A L T 3X S+ 0 0 1 -4,-2.5 4,-1.4 1,-0.2 -1,-0.3 0.567 88.5 83.5 -80.2 -9.2 37.2 -22.8 19.1 38 181 A V H <> S+ 0 0 28 -3,-1.0 4,-2.1 -5,-0.2 -1,-0.2 0.903 91.5 47.5 -59.0 -43.2 35.1 -25.7 17.6 39 182 A T H S+ 0 0 8 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.735 114.6 51.8 -64.5 -20.1 34.6 -25.0 23.4 41 184 A R H >X S+ 0 0 7 -4,-1.4 4,-2.5 2,-0.2 3,-1.1 0.975 109.8 43.0 -75.5 -63.7 31.6 -24.1 21.2 42 185 A M H 3X S+ 0 0 83 -4,-2.1 4,-1.2 1,-0.3 -3,-0.1 0.743 111.7 60.0 -54.8 -23.9 30.0 -27.5 20.7 43 186 A A H 3X S+ 0 0 51 -4,-1.7 4,-0.9 -5,-0.2 -1,-0.3 0.868 108.6 40.7 -72.9 -38.3 30.6 -28.0 24.4 44 187 A E H - 0 0 84 1,-0.1 4,-2.6 403,-0.1 5,-0.2 -0.654 19.8-141.5 -75.0 122.9 19.3 -26.0 28.8 50 193 A P H > S+ 0 0 74 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.855 95.9 47.4 -54.9 -45.2 17.1 -25.5 25.7 51 194 A K H > S+ 0 0 41 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.957 115.8 41.9 -65.3 -53.3 14.1 -24.1 27.6 52 195 A L H > S+ 0 0 75 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.862 115.5 51.8 -63.8 -36.4 16.0 -21.6 29.7 53 196 A Y H < S+ 0 0 6 -4,-2.6 401,-0.3 2,-0.2 -1,-0.2 0.878 107.5 52.5 -66.3 -39.1 18.2 -20.6 26.8 54 197 A A H < S+ 0 0 7 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.881 118.0 36.2 -64.2 -39.4 15.1 -20.0 24.6 55 198 A M H < S- 0 0 11 -4,-1.8 68,-0.5 -5,-0.1 -1,-0.2 0.480 92.0-152.6 -95.5 -4.3 13.5 -17.7 27.1 56 199 A H < - 0 0 39 -4,-1.0 67,-0.2 -5,-0.2 -3,-0.2 0.809 14.0-149.4 34.5 59.6 16.8 -16.1 28.2 57 200 A P - 0 0 24 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.321 1.6-144.1 -57.9 134.5 15.7 -15.2 31.8 58 201 A W + 0 0 59 65,-0.3 76,-1.1 397,-0.0 77,-0.4 -0.897 35.7 153.2-106.3 109.5 17.4 -12.1 33.1 59 202 A V B -A 133 0A 36 -2,-0.7 360,-0.4 74,-0.2 2,-0.3 -0.880 30.2-146.8-136.8 163.9 18.1 -12.4 36.8 60 203 A T - 0 0 0 72,-2.6 357,-0.0 -2,-0.3 -2,-0.0 -0.980 13.1-158.9-133.8 144.5 20.4 -11.2 39.6 61 204 A S + 0 0 82 -2,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.424 60.1 120.6 -95.7 -2.0 21.8 -12.7 42.8 62 205 A K S S- 0 0 40 1,-0.1 2,-0.1 70,-0.1 -2,-0.1 -0.291 73.8 -99.6 -64.7 146.0 22.5 -9.3 44.2 63 206 A P - 0 0 101 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.420 44.6 -97.5 -67.5 138.8 20.8 -8.2 47.5 64 207 A L - 0 0 38 -2,-0.1 5,-0.1 1,-0.1 68,-0.0 -0.335 49.5 -97.8 -58.4 131.2 17.8 -6.0 47.1 65 208 A P > - 0 0 4 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 -0.161 25.4-128.6 -51.5 142.8 18.7 -2.3 47.6 66 209 A E T 4 S+ 0 0 105 554,-0.3 4,-0.5 1,-0.2 -2,-0.1 0.770 107.5 51.0 -68.9 -28.0 18.0 -1.0 51.2 67 210 A Y T 4 S+ 0 0 90 1,-0.2 4,-0.4 2,-0.1 3,-0.2 0.843 111.0 48.2 -76.4 -34.2 16.0 2.0 49.9 68 211 A L T >> S+ 0 0 15 1,-0.2 3,-1.3 2,-0.2 4,-0.7 0.826 98.7 64.6 -79.2 -34.0 13.8 -0.2 47.7 69 212 A W H >X S+ 0 0 114 -4,-1.8 3,-0.7 1,-0.3 4,-0.7 0.796 95.5 62.3 -59.3 -27.3 12.9 -2.8 50.2 70 213 A K H >4 S+ 0 0 73 -4,-0.5 3,-0.6 1,-0.2 -1,-0.3 0.816 95.3 59.9 -65.7 -30.5 11.2 0.0 52.1 71 214 A K H <4 S+ 0 0 129 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.738 90.9 71.1 -66.9 -23.3 8.9 0.3 49.0 72 215 A I H XX + 0 0 21 -3,-0.7 3,-1.3 -4,-0.7 4,-0.8 0.868 69.5 155.7 -64.0 -37.5 7.9 -3.3 49.7 73 216 A A T << + 0 0 82 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.1 -0.255 67.9 28.2 56.1-113.1 5.9 -2.2 52.8 74 217 A N T 34 S- 0 0 123 -3,-0.2 -1,-0.3 -2,-0.2 3,-0.1 0.491 108.9-114.3 -60.8 -4.2 3.2 -4.8 53.5 75 218 A N T <4 S+ 0 0 77 -3,-1.3 2,-0.3 1,-0.3 -2,-0.2 0.776 82.3 116.8 69.0 27.7 5.5 -7.4 51.8 76 219 A C < - 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0 0 56 -3,-1.4 3,-1.2 -4,-0.2 4,-0.3 -0.923 61.7-169.5-114.1 108.6 48.0 -11.0 49.1 351 586 A P G > S+ 0 0 30 0, 0.0 3,-2.2 0, 0.0 -1,-0.2 0.899 88.3 61.0 -59.3 -42.4 45.8 -11.1 46.0 352 587 A K G 3 S+ 0 0 55 1,-0.3 4,-0.2 2,-0.1 -2,-0.0 0.669 101.0 57.1 -60.1 -16.9 45.8 -7.4 45.6 353 588 A A G <> S+ 0 0 0 -3,-1.2 4,-2.3 -6,-0.3 3,-0.4 0.532 80.1 92.2 -91.8 -8.5 49.6 -7.6 45.2 354 589 A Y H <> S+ 0 0 3 -3,-2.2 4,-2.5 -4,-0.3 5,-0.3 0.917 80.8 52.8 -55.1 -53.1 49.5 -10.0 42.3 355 590 A P H 4 S+ 0 0 6 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.855 115.6 42.6 -53.4 -37.0 49.6 -7.4 39.4 356 591 A K H 4 S+ 0 0 13 -3,-0.4 4,-0.4 -4,-0.2 3,-0.3 0.839 111.7 54.0 -78.5 -35.2 52.7 -5.9 41.0 357 592 A L H >< S+ 0 0 0 -4,-2.3 3,-1.4 1,-0.2 4,-0.2 0.938 109.5 46.1 -63.7 -49.2 54.4 -9.2 41.8 358 593 A F T 3< S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.563 107.5 59.1 -75.0 -8.4 54.2 -10.5 38.3 359 594 A S T 3 S+ 0 0 39 -5,-0.3 -1,-0.3 -4,-0.3 -2,-0.2 0.522 99.6 59.0 -89.0 -10.5 55.4 -7.1 37.1 360 595 A S S < S+ 0 0 9 -3,-1.4 2,-0.3 -4,-0.4 -2,-0.2 0.414 85.7 106.1 -93.9 -2.3 58.5 -7.8 39.2 361 596 A V S S- 0 0 11 -4,-0.2 2,-0.8 -3,-0.2 3,-0.0 -0.583 70.2-135.1 -80.4 138.4 59.2 -11.0 37.3 362 597 A K > - 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0 0 92 1,-0.1 -1,-0.1 -2,-0.1 -2,-0.1 -0.400 52.4 -95.7 -62.7 133.6 36.6 -13.2 47.0 387 622 A L - 0 0 52 -2,-0.1 2,-0.5 25,-0.1 -1,-0.1 -0.271 40.7-171.3 -56.7 125.5 36.4 -12.2 43.3 388 623 A D > - 0 0 84 1,-0.2 4,-2.9 -3,-0.1 5,-0.1 -0.959 8.2-167.4-120.9 112.1 37.7 -8.7 42.7 389 624 A V H > S+ 0 0 15 -2,-0.5 4,-3.8 2,-0.2 5,-0.4 0.951 88.2 51.6 -64.1 -52.9 37.0 -7.5 39.1 390 625 A G H > S+ 0 0 1 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.828 115.8 44.4 -53.2 -34.5 39.3 -4.5 39.2 391 626 A L H > S+ 0 0 13 2,-0.2 4,-0.8 1,-0.1 -1,-0.2 0.904 114.7 48.1 -75.4 -44.5 42.1 -6.8 40.4 392 627 A T H >< S+ 0 0 1 -4,-2.9 3,-1.0 1,-0.2 4,-0.4 0.932 112.5 47.5 -61.2 -48.4 41.2 -9.5 37.9 393 628 A M H >< S+ 0 0 1 -4,-3.8 3,-1.2 1,-0.3 4,-0.4 0.784 100.0 69.0 -65.6 -27.5 41.1 -7.1 34.9 394 629 A Q H >< S+ 0 0 14 -4,-0.8 3,-0.7 -5,-0.4 -1,-0.3 0.842 99.9 48.9 -58.8 -34.0 44.4 -5.6 36.1 395 630 A L T << S+ 0 0 0 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.568 104.7 60.5 -83.3 -10.2 46.0 -8.9 35.0 396 631 A L T < S+ 0 0 0 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.439 87.6 96.5 -96.0 -1.2 44.3 -8.8 31.7 397 632 A D S X S- 0 0 12 -3,-0.7 3,-1.5 -4,-0.4 -3,-0.0 -0.016 96.9 -79.4 -82.6-170.9 45.8 -5.5 30.5 398 633 A C T 3 S+ 0 0 8 1,-0.3 -1,-0.1 37,-0.0 -3,-0.1 0.561 116.1 76.3 -68.4 -9.2 48.8 -4.8 28.3 399 634 A N T 3 S+ 0 0 75 -5,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.633 90.1 58.4 -79.6 -13.4 51.3 -5.4 31.1 400 635 A F < + 0 0 10 -3,-1.5 -1,-0.2 1,-0.1 -203,-0.1 -0.928 43.2 163.3-127.8 111.7 51.0 -9.1 31.1 401 636 A S + 0 0 14 -2,-0.5 2,-0.4 34,-0.1 -1,-0.1 0.549 49.0 108.8 -94.6 -10.3 51.8 -11.3 28.0 402 637 A D > - 0 0 6 1,-0.2 4,-2.2 2,-0.0 5,-0.2 -0.557 58.6-153.4 -76.4 122.6 52.1 -14.6 30.0 403 638 A E H > S+ 0 0 55 -2,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.855 93.2 52.0 -65.2 -37.4 49.1 -16.8 29.3 404 639 A N H > S+ 0 0 82 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.900 110.0 48.9 -66.8 -41.2 49.3 -18.7 32.6 405 640 A V H > S+ 0 0 0 1,-0.2 4,-0.7 2,-0.2 3,-0.3 0.929 114.5 45.3 -61.1 -46.4 49.3 -15.4 34.5 406 641 A R H X S+ 0 0 3 -4,-2.2 4,-1.9 1,-0.2 3,-0.5 0.809 104.9 64.5 -67.2 -30.3 46.3 -14.1 32.5 407 642 A A H X S+ 0 0 38 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.878 94.6 56.9 -62.9 -39.8 44.6 -17.5 32.9 408 643 A I H X S+ 0 0 23 -4,-1.3 4,-1.4 -3,-0.3 -1,-0.2 0.802 106.6 52.2 -64.0 -27.4 44.2 -17.1 36.7 409 644 A A H X S+ 0 0 0 -4,-0.7 4,-1.8 -3,-0.5 3,-0.4 0.946 107.4 49.4 -69.8 -50.5 42.3 -13.9 36.0 410 645 A V H X S+ 0 0 7 -4,-1.9 4,-0.7 1,-0.2 -2,-0.2 0.811 105.6 61.9 -57.1 -30.1 40.0 -15.6 33.6 411 646 A Q H >< S+ 0 0 73 -4,-1.9 3,-1.0 1,-0.2 4,-0.2 0.941 103.4 46.5 -60.2 -49.3 39.5 -18.2 36.3 412 647 A K H >< S+ 0 0 17 -4,-1.4 3,-1.5 -3,-0.4 -2,-0.2 0.869 105.5 60.5 -62.6 -37.3 38.1 -15.6 38.7 413 648 A L H >< S+ 0 0 0 -4,-1.8 3,-1.8 1,-0.3 -1,-0.3 0.703 84.3 81.0 -64.6 -20.0 35.8 -14.3 36.0 414 649 A E T << S+ 0 0 81 -3,-1.0 3,-0.4 -4,-0.7 -1,-0.3 0.737 91.1 51.1 -58.5 -24.0 34.1 -17.7 35.8 415 650 A S T < S+ 0 0 80 -3,-1.5 -1,-0.3 -4,-0.2 -2,-0.2 0.372 78.6 95.6 -97.6 2.8 32.0 -16.9 38.8 416 651 A L <> - 0 0 6 -3,-1.8 4,-0.7 1,-0.2 5,-0.2 0.666 69.3-164.2 -65.0 -17.9 30.6 -13.5 37.7 417 652 A E H > - 0 0 66 -3,-0.4 4,-0.6 -4,-0.2 -1,-0.2 -0.209 40.8 -47.8 51.4-147.5 27.4 -15.1 36.4 418 653 A D H > S+ 0 0 38 2,-0.2 4,-1.6 1,-0.1 -1,-0.2 0.909 126.4 44.7 -87.7 -45.9 25.2 -13.1 34.0 419 654 A D H > S+ 0 0 1 -360,-0.4 4,-1.1 1,-0.2 -1,-0.1 0.755 115.0 49.7 -79.2 -23.3 24.4 -9.6 35.2 420 655 A D H X S+ 0 0 41 -4,-0.7 4,-1.9 2,-0.2 -1,-0.2 0.822 106.4 55.7 -79.8 -34.9 28.0 -8.8 36.1 421 656 A V H X S+ 0 0 0 -4,-0.6 4,-1.5 -5,-0.2 -2,-0.2 0.902 105.9 52.0 -62.7 -41.5 29.3 -10.1 32.8 422 657 A L H X S+ 0 0 25 -4,-1.6 4,-0.5 2,-0.2 -1,-0.2 0.906 107.2 53.3 -60.2 -43.6 27.0 -7.7 31.0 423 658 A H H < S+ 0 0 33 -4,-1.1 4,-0.2 1,-0.2 -1,-0.2 0.908 123.8 26.4 -56.7 -46.6 28.4 -4.8 33.1 424 659 A Y H X S+ 0 0 22 -4,-1.9 4,-2.4 1,-0.1 5,-0.2 0.428 92.8 103.3 -98.7 -0.6 32.0 -5.6 32.2 425 660 A L H X S+ 0 0 1 -4,-1.5 4,-2.5 1,-0.2 5,-0.2 0.885 80.0 50.1 -50.7 -49.4 31.3 -7.3 28.8 426 661 A L H X S+ 0 0 5 -4,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.953 112.9 43.7 -57.0 -56.6 32.5 -4.3 26.7 427 662 A Q H > S+ 0 0 2 -4,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.860 113.4 53.8 -58.4 -37.4 35.8 -3.7 28.5 428 663 A L H < S+ 0 0 1 -4,-2.4 4,-0.5 2,-0.2 -1,-0.2 0.895 106.2 51.2 -65.4 -41.7 36.4 -7.5 28.4 429 664 A V H >< S+ 0 0 0 -4,-2.5 3,-1.1 1,-0.2 4,-0.3 0.906 111.7 48.0 -60.1 -41.9 35.8 -7.6 24.7 430 665 A Q H >< S+ 0 0 9 -4,-2.1 3,-1.8 1,-0.2 4,-0.3 0.830 100.0 67.5 -65.7 -32.4 38.4 -4.8 24.3 431 666 A A G >< S+ 0 0 0 -4,-1.8 3,-1.2 1,-0.3 4,-0.4 0.643 82.1 76.7 -65.0 -14.5 40.7 -6.7 26.6 432 667 A V G X S+ 0 0 0 -3,-1.1 3,-1.2 -4,-0.5 -1,-0.3 0.791 81.7 67.6 -65.9 -27.1 41.1 -9.3 23.9 433 668 A K G < S+ 0 0 3 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.726 94.0 58.3 -64.8 -22.2 43.4 -6.9 22.1 434 669 A F G < S+ 0 0 10 -3,-1.2 -1,-0.3 -4,-0.3 -2,-0.2 0.639 81.8 106.8 -82.8 -15.8 45.9 -7.4 24.9 435 670 A E < - 0 0 8 -3,-1.2 -34,-0.1 -4,-0.4 5,-0.0 -0.480 64.0-148.3 -68.7 129.3 46.1 -11.1 24.2 436 671 A P S S+ 0 0 14 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.833 81.3 44.4 -64.8 -35.8 49.3 -12.3 22.5 437 672 A Y S S- 0 0 5 2,-0.1 -2,-0.0 1,-0.1 -181,-0.0 -0.841 79.9-126.3-116.6 151.3 47.6 -15.1 20.7 438 673 A H S S+ 0 0 13 -2,-0.3 2,-0.5 5,-0.0 -1,-0.1 0.943 102.0 56.4 -57.4 -52.6 44.3 -15.3 18.8 439 674 A D S S+ 0 0 29 -410,-0.1 2,-0.3 4,-0.1 -2,-0.1 -0.726 78.3 152.0 -81.7 128.3 43.1 -18.3 20.8 440 675 A S > - 0 0 4 -2,-0.5 4,-2.7 1,-0.1 5,-0.2 -0.982 58.8-108.0-154.6 160.6 43.1 -17.4 24.5 441 676 A A H > S+ 0 0 44 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.911 119.9 50.6 -57.3 -44.8 41.4 -18.2 27.8 442 677 A L H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.927 110.5 48.7 -60.0 -47.2 39.7 -14.8 27.8 443 678 A A H > S+ 0 0 2 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.936 111.9 48.4 -58.7 -48.7 38.4 -15.4 24.2 444 679 A R H X S+ 0 0 80 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.825 109.6 54.4 -61.9 -32.4 37.1 -18.8 25.1 445 680 A F H X S+ 0 0 1 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.923 109.2 46.3 -66.9 -45.0 35.4 -17.3 28.2 446 681 A L H X S+ 0 0 4 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.897 111.8 52.7 -63.2 -40.9 33.6 -14.7 26.1 447 682 A L H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.944 110.9 45.7 -59.3 -51.3 32.5 -17.4 23.6 448 683 A K H X S+ 0 0 60 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.939 112.7 48.8 -58.8 -51.3 31.1 -19.7 26.3 449 684 A R H X S+ 0 0 4 -4,-2.2 4,-1.2 1,-0.2 8,-0.3 0.801 110.7 52.2 -63.0 -30.2 29.2 -17.0 28.1 450 685 A G H < S+ 0 0 0 -4,-1.7 7,-0.5 -5,-0.2 -1,-0.2 0.872 111.2 45.9 -72.7 -37.7 27.7 -15.7 24.9 451 686 A L H < S+ 0 0 0 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.754 110.9 54.2 -75.6 -25.6 26.5 -19.1 23.9 452 687 A R H < S+ 0 0 98 -4,-1.8 2,-0.4 1,-0.2 -1,-0.2 0.815 116.0 33.9 -78.6 -31.6 25.0 -19.8 27.3 453 688 A N X - 0 0 9 -4,-1.2 4,-2.2 -5,-0.2 -1,-0.2 -0.988 63.0-150.3-133.1 133.5 22.9 -16.6 27.4 454 689 A K H > S+ 0 0 28 -2,-0.4 4,-2.3 -401,-0.3 5,-0.1 0.823 99.1 51.2 -70.9 -32.9 21.1 -14.7 24.6 455 690 A R H > S+ 0 0 37 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.923 114.4 42.8 -70.9 -43.9 21.4 -11.3 26.2 456 691 A I H > S+ 0 0 1 -7,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.886 116.5 50.0 -65.4 -38.9 25.2 -11.7 26.7 457 692 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 -7,-0.5 -2,-0.2 0.863 106.4 55.2 -67.5 -38.2 25.4 -13.2 23.2 458 693 A H H X S+ 0 0 2 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.929 113.3 39.8 -60.9 -47.8 23.5 -10.4 21.6 459 694 A F H X S+ 0 0 25 -4,-1.7 4,-2.4 2,-0.2 5,-0.2 0.816 110.5 59.4 -74.4 -31.4 25.8 -7.7 23.0 460 695 A L H X S+ 0 0 1 -4,-1.9 4,-2.1 -5,-0.2 5,-0.2 0.935 104.0 53.3 -56.7 -47.3 28.8 -9.8 22.3 461 696 A F H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.931 112.8 40.9 -52.4 -53.5 27.8 -9.8 18.6 462 697 A W H X S+ 0 0 2 -4,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.830 112.2 54.1 -71.8 -33.7 27.6 -6.1 18.3 463 698 A F H X S+ 0 0 14 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.871 113.0 45.1 -66.6 -35.9 30.7 -5.3 20.4 464 699 A L H X S+ 0 0 1 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.917 111.5 50.7 -73.2 -45.0 32.6 -7.6 18.1 465 700 A R H X S+ 0 0 38 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.843 104.6 60.5 -60.6 -34.2 31.1 -6.2 14.9 466 701 A S H X S+ 0 0 2 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.943 111.5 37.5 -57.6 -49.1 32.0 -2.7 16.1 467 702 A E H X S+ 0 0 2 -4,-1.2 4,-1.8 1,-0.2 -2,-0.2 0.871 112.9 57.4 -71.9 -38.9 35.7 -3.6 16.2 468 703 A I H < S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.855 109.8 46.4 -59.9 -36.1 35.6 -5.7 13.1 469 704 A A H < S+ 0 0 55 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.950 124.4 24.8 -74.2 -52.4 34.2 -2.8 11.0 470 705 A Q H < S+ 0 0 31 -4,-1.6 2,-0.6 -5,-0.2 -2,-0.2 0.453 110.2 75.0 -98.0 -1.7 36.5 0.1 12.0 471 706 A S X + 0 0 5 -4,-1.8 4,-0.8 -5,-0.2 -1,-0.1 -0.927 42.0 175.2-119.8 112.5 39.6 -1.7 13.1 472 707 A R T 4 S+ 0 0 137 -2,-0.6 4,-0.3 2,-0.2 -1,-0.1 0.657 82.3 62.0 -82.8 -17.0 42.0 -3.3 10.6 473 708 A H T 4 S+ 0 0 31 1,-0.1 4,-0.2 2,-0.1 3,-0.2 0.970 120.6 15.9 -70.7 -56.8 44.4 -4.2 13.4 474 709 A Y T > S+ 0 0 4 -7,-0.2 4,-2.5 1,-0.2 5,-0.3 0.394 95.9 100.7-100.8 1.8 42.1 -6.6 15.4 475 710 A Q H X S+ 0 0 22 -4,-0.8 4,-2.9 1,-0.2 5,-0.2 0.864 81.7 52.9 -58.2 -39.5 39.4 -7.3 12.8 476 711 A Q H > S+ 0 0 7 -4,-0.3 4,-1.9 -3,-0.2 -1,-0.2 0.939 112.1 43.3 -62.7 -49.7 40.8 -10.7 11.9 477 712 A R H > S+ 0 0 8 -4,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.926 117.7 45.7 -61.5 -47.0 41.0 -12.0 15.4 478 713 A F H X S+ 0 0 0 -4,-2.5 4,-3.4 2,-0.2 5,-0.2 0.904 108.9 55.2 -65.2 -42.2 37.6 -10.7 16.3 479 714 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 -5,-0.3 -1,-0.2 0.901 107.7 51.0 -56.3 -42.0 36.0 -12.0 13.1 480 715 A V H X S+ 0 0 4 -4,-1.9 4,-1.5 -5,-0.2 -1,-0.2 0.898 112.7 45.6 -61.5 -41.8 37.3 -15.4 14.1 481 716 A I H X S+ 0 0 4 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.925 114.2 47.5 -68.8 -45.8 35.8 -15.1 17.5 482 717 A L H X S+ 0 0 0 -4,-3.4 4,-3.1 1,-0.2 5,-0.2 0.928 109.3 53.1 -61.2 -47.2 32.4 -13.8 16.2 483 718 A E H X S+ 0 0 4 -4,-2.8 4,-0.9 -5,-0.2 -1,-0.2 0.869 107.1 54.3 -56.5 -37.5 32.2 -16.6 13.5 484 719 A A H >X S+ 0 0 1 -4,-1.5 3,-0.7 -5,-0.2 4,-0.6 0.949 111.6 43.6 -59.9 -49.7 32.8 -19.1 16.4 485 720 A Y H >X S+ 0 0 0 -4,-2.0 3,-1.8 1,-0.2 4,-1.3 0.924 106.6 59.8 -61.8 -47.1 29.8 -17.6 18.3 486 721 A L H 3< S+ 0 0 0 -4,-3.1 -1,-0.2 1,-0.3 4,-0.2 0.719 101.2 56.9 -57.6 -22.7 27.5 -17.3 15.2 487 722 A R H << S+ 0 0 54 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.718 114.1 36.8 -81.1 -22.1 27.8 -21.1 14.7 488 723 A G H << S+ 0 0 0 -3,-1.8 -2,-0.2 -4,-0.6 -1,-0.2 0.526 94.1 82.8-106.1 -7.8 26.5 -21.9 18.2 489 724 A C S < S- 0 0 0 -4,-1.3 4,-0.4 1,-0.2 -1,-0.1 0.611 94.4-117.3 -79.2 -12.0 23.9 -19.2 18.8 490 725 A G > - 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