USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 371 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 LYS NZ :NH3+ 165:sc= 0 (180deg=0) USER MOD Set 1.2: A 46 HIS : no HD1:sc=-0.00352 X(o=-0.0035,f=0.2) USER MOD Single : A 1 ARG N :NH3+ -170:sc= 0 (180deg=-0.102) USER MOD Single : A 2 SER OG : rot 170:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 69:sc= 0.0761 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 73:sc= 0.436 USER MOD Single : A 39 HIS : no HD1:sc= -0.864 K(o=-0.86,f=-2.2!) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 24.778 -11.621 -8.092 1.00 0.00 N ATOM 2 CA ARG A 1 23.568 -12.447 -8.362 1.00 0.00 C ATOM 3 C ARG A 1 22.379 -11.530 -8.635 1.00 0.00 C ATOM 4 O ARG A 1 21.594 -11.773 -9.552 1.00 0.00 O ATOM 5 CB ARG A 1 23.276 -13.332 -7.148 1.00 0.00 C ATOM 6 CG ARG A 1 22.106 -14.265 -7.467 1.00 0.00 C ATOM 7 CD ARG A 1 21.724 -15.068 -6.222 1.00 0.00 C ATOM 8 NE ARG A 1 22.849 -15.895 -5.776 1.00 0.00 N ATOM 9 CZ ARG A 1 23.751 -15.497 -4.866 1.00 0.00 C ATOM 10 NH1 ARG A 1 23.725 -14.301 -4.328 1.00 0.00 N ATOM 11 NH2 ARG A 1 24.697 -16.325 -4.514 1.00 0.00 N ATOM 0 H1 ARG A 1 25.619 -12.233 -8.074 1.00 0.00 H new ATOM 0 H2 ARG A 1 24.885 -10.907 -8.841 1.00 0.00 H new ATOM 0 H3 ARG A 1 24.676 -11.146 -7.173 1.00 0.00 H new ATOM 0 HA ARG A 1 23.741 -13.079 -9.233 1.00 0.00 H new ATOM 0 HB2 ARG A 1 24.160 -13.915 -6.888 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.037 -12.714 -6.283 1.00 0.00 H new ATOM 0 HG2 ARG A 1 21.251 -13.684 -7.812 1.00 0.00 H new ATOM 0 HG3 ARG A 1 22.380 -14.942 -8.277 1.00 0.00 H new ATOM 0 HD2 ARG A 1 21.425 -14.390 -5.423 1.00 0.00 H new ATOM 0 HD3 ARG A 1 20.864 -15.701 -6.441 1.00 0.00 H new ATOM 0 HE ARG A 1 22.952 -16.826 -6.180 1.00 0.00 H new ATOM 0 HH11 ARG A 1 23.001 -13.636 -4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 1 24.429 -14.036 -3.639 1.00 0.00 H new ATOM 0 HH21 ARG A 1 24.741 -17.256 -4.929 1.00 0.00 H new ATOM 0 HH22 ARG A 1 25.392 -16.041 -3.824 1.00 0.00 H new ATOM 25 N SER A 2 22.254 -10.478 -7.834 1.00 0.00 N ATOM 26 CA SER A 2 21.154 -9.530 -7.996 1.00 0.00 C ATOM 27 C SER A 2 21.138 -8.899 -9.392 1.00 0.00 C ATOM 28 O SER A 2 20.079 -8.515 -9.890 1.00 0.00 O ATOM 29 CB SER A 2 21.269 -8.424 -6.946 1.00 0.00 C ATOM 30 OG SER A 2 22.419 -7.636 -7.222 1.00 0.00 O ATOM 0 H SER A 2 22.895 -10.259 -7.071 1.00 0.00 H new ATOM 0 HA SER A 2 20.224 -10.083 -7.867 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.375 -7.801 -6.958 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.342 -8.859 -5.949 1.00 0.00 H new ATOM 0 HG SER A 2 22.411 -6.836 -6.656 1.00 0.00 H new ATOM 36 N LEU A 3 22.307 -8.790 -10.022 1.00 0.00 N ATOM 37 CA LEU A 3 22.406 -8.169 -11.338 1.00 0.00 C ATOM 38 C LEU A 3 21.562 -8.913 -12.370 1.00 0.00 C ATOM 39 O LEU A 3 20.959 -8.297 -13.249 1.00 0.00 O ATOM 40 CB LEU A 3 23.868 -8.151 -11.791 1.00 0.00 C ATOM 41 CG LEU A 3 23.998 -7.353 -13.091 1.00 0.00 C ATOM 42 CD1 LEU A 3 23.791 -5.865 -12.799 1.00 0.00 C ATOM 43 CD2 LEU A 3 25.396 -7.565 -13.678 1.00 0.00 C ATOM 0 H LEU A 3 23.194 -9.123 -9.643 1.00 0.00 H new ATOM 0 HA LEU A 3 22.028 -7.150 -11.259 1.00 0.00 H new ATOM 0 HB2 LEU A 3 24.493 -7.706 -11.016 1.00 0.00 H new ATOM 0 HB3 LEU A 3 24.224 -9.170 -11.942 1.00 0.00 H new ATOM 0 HG LEU A 3 23.246 -7.692 -13.803 1.00 0.00 H new ATOM 0 HD11 LEU A 3 23.883 -5.296 -13.724 1.00 0.00 H new ATOM 0 HD12 LEU A 3 22.798 -5.712 -12.377 1.00 0.00 H new ATOM 0 HD13 LEU A 3 24.544 -5.526 -12.088 1.00 0.00 H new ATOM 0 HD21 LEU A 3 25.492 -6.998 -14.604 1.00 0.00 H new ATOM 0 HD22 LEU A 3 26.146 -7.224 -12.964 1.00 0.00 H new ATOM 0 HD23 LEU A 3 25.547 -8.625 -13.884 1.00 0.00 H new ATOM 55 N LEU A 4 21.522 -10.238 -12.263 1.00 0.00 N ATOM 56 CA LEU A 4 20.807 -11.050 -13.242 1.00 0.00 C ATOM 57 C LEU A 4 19.331 -10.667 -13.297 1.00 0.00 C ATOM 58 O LEU A 4 18.734 -10.614 -14.372 1.00 0.00 O ATOM 59 CB LEU A 4 20.934 -12.533 -12.882 1.00 0.00 C ATOM 60 CG LEU A 4 22.411 -12.934 -12.822 1.00 0.00 C ATOM 61 CD1 LEU A 4 22.523 -14.389 -12.365 1.00 0.00 C ATOM 62 CD2 LEU A 4 23.042 -12.795 -14.210 1.00 0.00 C ATOM 0 H LEU A 4 21.971 -10.768 -11.516 1.00 0.00 H new ATOM 0 HA LEU A 4 21.251 -10.869 -14.221 1.00 0.00 H new ATOM 0 HB2 LEU A 4 20.458 -12.724 -11.920 1.00 0.00 H new ATOM 0 HB3 LEU A 4 20.414 -13.141 -13.622 1.00 0.00 H new ATOM 0 HG LEU A 4 22.931 -12.283 -12.119 1.00 0.00 H new ATOM 0 HD11 LEU A 4 23.573 -14.677 -12.322 1.00 0.00 H new ATOM 0 HD12 LEU A 4 22.076 -14.495 -11.376 1.00 0.00 H new ATOM 0 HD13 LEU A 4 21.999 -15.033 -13.071 1.00 0.00 H new ATOM 0 HD21 LEU A 4 24.093 -13.081 -14.162 1.00 0.00 H new ATOM 0 HD22 LEU A 4 22.521 -13.444 -14.913 1.00 0.00 H new ATOM 0 HD23 LEU A 4 22.963 -11.760 -14.544 1.00 0.00 H new ATOM 74 N GLU A 5 18.748 -10.400 -12.134 1.00 0.00 N ATOM 75 CA GLU A 5 17.337 -10.028 -12.063 1.00 0.00 C ATOM 76 C GLU A 5 17.082 -8.668 -12.711 1.00 0.00 C ATOM 77 O GLU A 5 16.033 -8.451 -13.317 1.00 0.00 O ATOM 78 CB GLU A 5 16.868 -9.999 -10.607 1.00 0.00 C ATOM 79 CG GLU A 5 16.865 -11.422 -10.033 1.00 0.00 C ATOM 80 CD GLU A 5 18.283 -11.912 -9.736 1.00 0.00 C ATOM 81 OE1 GLU A 5 19.176 -11.089 -9.611 1.00 0.00 O ATOM 82 OE2 GLU A 5 18.455 -13.115 -9.637 1.00 0.00 O ATOM 0 H GLU A 5 19.225 -10.433 -11.233 1.00 0.00 H new ATOM 0 HA GLU A 5 16.771 -10.780 -12.613 1.00 0.00 H new ATOM 0 HB2 GLU A 5 17.525 -9.360 -10.017 1.00 0.00 H new ATOM 0 HB3 GLU A 5 15.868 -9.570 -10.546 1.00 0.00 H new ATOM 0 HG2 GLU A 5 16.272 -11.445 -9.118 1.00 0.00 H new ATOM 0 HG3 GLU A 5 16.386 -12.099 -10.740 1.00 0.00 H new ATOM 89 N GLY A 6 18.041 -7.754 -12.583 1.00 0.00 N ATOM 90 CA GLY A 6 17.886 -6.413 -13.145 1.00 0.00 C ATOM 91 C GLY A 6 17.462 -5.370 -12.101 1.00 0.00 C ATOM 92 O GLY A 6 17.550 -4.169 -12.360 1.00 0.00 O ATOM 0 H GLY A 6 18.925 -7.914 -12.100 1.00 0.00 H new ATOM 0 HA2 GLY A 6 18.828 -6.104 -13.598 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.144 -6.443 -13.943 1.00 0.00 H new ATOM 96 N GLU A 7 17.005 -5.814 -10.929 1.00 0.00 N ATOM 97 CA GLU A 7 16.594 -4.890 -9.878 1.00 0.00 C ATOM 98 C GLU A 7 17.713 -4.717 -8.857 1.00 0.00 C ATOM 99 O GLU A 7 18.439 -5.663 -8.551 1.00 0.00 O ATOM 100 CB GLU A 7 15.339 -5.417 -9.180 1.00 0.00 C ATOM 101 CG GLU A 7 14.806 -4.353 -8.211 1.00 0.00 C ATOM 102 CD GLU A 7 13.600 -4.860 -7.411 1.00 0.00 C ATOM 103 OE1 GLU A 7 13.209 -6.007 -7.576 1.00 0.00 O ATOM 104 OE2 GLU A 7 13.078 -4.079 -6.632 1.00 0.00 O ATOM 0 H GLU A 7 16.912 -6.801 -10.687 1.00 0.00 H new ATOM 0 HA GLU A 7 16.376 -3.923 -10.331 1.00 0.00 H new ATOM 0 HB2 GLU A 7 14.577 -5.666 -9.918 1.00 0.00 H new ATOM 0 HB3 GLU A 7 15.570 -6.334 -8.638 1.00 0.00 H new ATOM 0 HG2 GLU A 7 15.599 -4.058 -7.524 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.522 -3.462 -8.771 1.00 0.00 H new ATOM 111 N ILE A 8 17.849 -3.503 -8.332 1.00 0.00 N ATOM 112 CA ILE A 8 18.904 -3.213 -7.371 1.00 0.00 C ATOM 113 C ILE A 8 18.454 -3.660 -5.975 1.00 0.00 C ATOM 114 O ILE A 8 17.282 -3.475 -5.640 1.00 0.00 O ATOM 115 CB ILE A 8 19.204 -1.707 -7.396 1.00 0.00 C ATOM 116 CG1 ILE A 8 20.356 -1.379 -6.443 1.00 0.00 C ATOM 117 CG2 ILE A 8 17.966 -0.905 -6.983 1.00 0.00 C ATOM 118 CD1 ILE A 8 21.685 -1.770 -7.094 1.00 0.00 C ATOM 0 H ILE A 8 17.246 -2.711 -8.555 1.00 0.00 H new ATOM 0 HA ILE A 8 19.814 -3.755 -7.630 1.00 0.00 H new ATOM 0 HB ILE A 8 19.485 -1.435 -8.413 1.00 0.00 H new ATOM 0 HG12 ILE A 8 20.354 -0.315 -6.206 1.00 0.00 H new ATOM 0 HG13 ILE A 8 20.228 -1.915 -5.503 1.00 0.00 H new ATOM 0 HG21 ILE A 8 18.198 0.160 -7.007 1.00 0.00 H new ATOM 0 HG22 ILE A 8 17.150 -1.114 -7.674 1.00 0.00 H new ATOM 0 HG23 ILE A 8 17.668 -1.189 -5.974 1.00 0.00 H new ATOM 0 HD11 ILE A 8 22.505 -1.536 -6.415 1.00 0.00 H new ATOM 0 HD12 ILE A 8 21.685 -2.839 -7.308 1.00 0.00 H new ATOM 0 HD13 ILE A 8 21.813 -1.214 -8.023 1.00 0.00 H new ATOM 130 N PRO A 9 19.315 -4.241 -5.162 1.00 0.00 N ATOM 131 CA PRO A 9 18.917 -4.665 -3.792 1.00 0.00 C ATOM 132 C PRO A 9 19.022 -3.517 -2.794 1.00 0.00 C ATOM 133 O PRO A 9 19.975 -3.439 -2.018 1.00 0.00 O ATOM 134 CB PRO A 9 19.896 -5.790 -3.455 1.00 0.00 C ATOM 135 CG PRO A 9 21.110 -5.552 -4.292 1.00 0.00 C ATOM 136 CD PRO A 9 20.732 -4.572 -5.406 1.00 0.00 C ATOM 0 HA PRO A 9 17.877 -4.987 -3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 9 20.147 -5.783 -2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 9 19.459 -6.764 -3.672 1.00 0.00 H new ATOM 0 HG2 PRO A 9 21.918 -5.145 -3.684 1.00 0.00 H new ATOM 0 HG3 PRO A 9 21.471 -6.489 -4.715 1.00 0.00 H new ATOM 0 HD2 PRO A 9 21.357 -3.679 -5.374 1.00 0.00 H new ATOM 0 HD3 PRO A 9 20.868 -5.022 -6.390 1.00 0.00 H new ATOM 144 N PHE A 10 18.043 -2.619 -2.838 1.00 0.00 N ATOM 145 CA PHE A 10 17.994 -1.506 -1.896 1.00 0.00 C ATOM 146 C PHE A 10 19.274 -0.665 -1.992 1.00 0.00 C ATOM 147 O PHE A 10 20.269 -1.006 -1.351 1.00 0.00 O ATOM 148 CB PHE A 10 17.846 -2.043 -0.470 1.00 0.00 C ATOM 149 CG PHE A 10 16.533 -2.751 -0.233 1.00 0.00 C ATOM 150 CD1 PHE A 10 15.343 -2.016 -0.177 1.00 0.00 C ATOM 151 CD2 PHE A 10 16.506 -4.141 -0.071 1.00 0.00 C ATOM 152 CE1 PHE A 10 14.125 -2.672 0.040 1.00 0.00 C ATOM 153 CE2 PHE A 10 15.287 -4.797 0.147 1.00 0.00 C ATOM 154 CZ PHE A 10 14.097 -4.062 0.202 1.00 0.00 C ATOM 0 H PHE A 10 17.277 -2.639 -3.511 1.00 0.00 H new ATOM 0 HA PHE A 10 17.138 -0.878 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.665 -2.731 -0.261 1.00 0.00 H new ATOM 0 HB3 PHE A 10 17.937 -1.216 0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.364 -0.943 -0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 10 17.424 -4.708 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.207 -2.105 0.082 1.00 0.00 H new ATOM 0 HE2 PHE A 10 15.266 -5.869 0.273 1.00 0.00 H new ATOM 0 HZ PHE A 10 13.157 -4.567 0.369 1.00 0.00 H new ATOM 164 N PRO A 11 19.289 0.411 -2.756 1.00 0.00 N ATOM 165 CA PRO A 11 20.519 1.250 -2.898 1.00 0.00 C ATOM 166 C PRO A 11 21.226 1.565 -1.575 1.00 0.00 C ATOM 167 O PRO A 11 22.455 1.497 -1.530 1.00 0.00 O ATOM 168 CB PRO A 11 20.049 2.527 -3.598 1.00 0.00 C ATOM 169 CG PRO A 11 18.797 2.155 -4.315 1.00 0.00 C ATOM 170 CD PRO A 11 18.188 0.961 -3.576 1.00 0.00 C ATOM 0 HA PRO A 11 21.276 0.708 -3.465 1.00 0.00 H new ATOM 0 HB2 PRO A 11 19.866 3.324 -2.877 1.00 0.00 H new ATOM 0 HB3 PRO A 11 20.804 2.893 -4.293 1.00 0.00 H new ATOM 0 HG2 PRO A 11 18.100 2.993 -4.332 1.00 0.00 H new ATOM 0 HG3 PRO A 11 19.010 1.897 -5.352 1.00 0.00 H new ATOM 0 HD2 PRO A 11 17.349 1.270 -2.953 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.808 0.217 -4.276 1.00 0.00 H new ATOM 178 N PRO A 12 20.526 1.936 -0.518 1.00 0.00 N ATOM 179 CA PRO A 12 21.185 2.201 0.801 1.00 0.00 C ATOM 180 C PRO A 12 22.228 1.144 1.176 1.00 0.00 C ATOM 181 O PRO A 12 23.426 1.420 1.174 1.00 0.00 O ATOM 182 CB PRO A 12 20.025 2.215 1.798 1.00 0.00 C ATOM 183 CG PRO A 12 18.846 2.667 1.010 1.00 0.00 C ATOM 184 CD PRO A 12 19.074 2.206 -0.431 1.00 0.00 C ATOM 0 HA PRO A 12 21.748 3.134 0.783 1.00 0.00 H new ATOM 0 HB2 PRO A 12 19.859 1.226 2.224 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.227 2.891 2.629 1.00 0.00 H new ATOM 0 HG2 PRO A 12 17.926 2.241 1.411 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.742 3.751 1.057 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.492 1.313 -0.657 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.771 2.973 -1.144 1.00 0.00 H new ATOM 192 N THR A 13 21.778 -0.073 1.466 1.00 0.00 N ATOM 193 CA THR A 13 22.692 -1.136 1.891 1.00 0.00 C ATOM 194 C THR A 13 23.774 -1.442 0.848 1.00 0.00 C ATOM 195 O THR A 13 24.815 -2.006 1.180 1.00 0.00 O ATOM 196 CB THR A 13 21.900 -2.413 2.185 1.00 0.00 C ATOM 197 OG1 THR A 13 22.799 -3.446 2.562 1.00 0.00 O ATOM 198 CG2 THR A 13 21.126 -2.838 0.936 1.00 0.00 C ATOM 0 H THR A 13 20.797 -0.349 1.416 1.00 0.00 H new ATOM 0 HA THR A 13 23.195 -0.780 2.790 1.00 0.00 H new ATOM 0 HB THR A 13 21.197 -2.226 2.996 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.295 -4.265 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.563 -3.747 1.148 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.437 -2.044 0.647 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.825 -3.026 0.121 1.00 0.00 H new ATOM 206 N SER A 14 23.569 -1.025 -0.399 1.00 0.00 N ATOM 207 CA SER A 14 24.471 -1.399 -1.483 1.00 0.00 C ATOM 208 C SER A 14 25.727 -0.546 -1.413 1.00 0.00 C ATOM 209 O SER A 14 26.846 -1.053 -1.334 1.00 0.00 O ATOM 210 CB SER A 14 23.783 -1.195 -2.834 1.00 0.00 C ATOM 211 OG SER A 14 24.636 -1.666 -3.869 1.00 0.00 O ATOM 0 H SER A 14 22.790 -0.431 -0.682 1.00 0.00 H new ATOM 0 HA SER A 14 24.738 -2.451 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.834 -1.731 -2.857 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.557 -0.139 -2.985 1.00 0.00 H new ATOM 0 HG SER A 14 24.199 -1.539 -4.737 1.00 0.00 H new ATOM 217 N ILE A 15 25.521 0.764 -1.403 1.00 0.00 N ATOM 218 CA ILE A 15 26.629 1.691 -1.215 1.00 0.00 C ATOM 219 C ILE A 15 27.288 1.459 0.147 1.00 0.00 C ATOM 220 O ILE A 15 28.502 1.604 0.283 1.00 0.00 O ATOM 221 CB ILE A 15 26.146 3.142 -1.356 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.350 4.084 -1.313 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.167 3.506 -0.236 1.00 0.00 C ATOM 224 CD1 ILE A 15 28.164 3.931 -2.599 1.00 0.00 C ATOM 0 H ILE A 15 24.609 1.205 -1.521 1.00 0.00 H new ATOM 0 HA ILE A 15 27.375 1.509 -1.989 1.00 0.00 H new ATOM 0 HB ILE A 15 25.628 3.244 -2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.015 5.115 -1.203 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.972 3.857 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.840 4.539 -0.359 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.302 2.844 -0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.661 3.395 0.729 1.00 0.00 H new ATOM 0 HD11 ILE A 15 29.022 4.602 -2.568 1.00 0.00 H new ATOM 0 HD12 ILE A 15 28.511 2.902 -2.689 1.00 0.00 H new ATOM 0 HD13 ILE A 15 27.539 4.180 -3.457 1.00 0.00 H new ATOM 236 N LEU A 16 26.497 1.058 1.145 1.00 0.00 N ATOM 237 CA LEU A 16 27.060 0.698 2.442 1.00 0.00 C ATOM 238 C LEU A 16 27.990 -0.507 2.304 1.00 0.00 C ATOM 239 O LEU A 16 29.037 -0.569 2.945 1.00 0.00 O ATOM 240 CB LEU A 16 25.940 0.382 3.436 1.00 0.00 C ATOM 241 CG LEU A 16 25.148 1.656 3.740 1.00 0.00 C ATOM 242 CD1 LEU A 16 23.883 1.298 4.522 1.00 0.00 C ATOM 243 CD2 LEU A 16 26.011 2.602 4.578 1.00 0.00 C ATOM 0 H LEU A 16 25.482 0.976 1.080 1.00 0.00 H new ATOM 0 HA LEU A 16 27.636 1.545 2.815 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.278 -0.380 3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.360 -0.025 4.356 1.00 0.00 H new ATOM 0 HG LEU A 16 24.871 2.143 2.805 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.320 2.206 4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.268 0.622 3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.159 0.811 5.457 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.449 3.510 4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.286 2.112 5.512 1.00 0.00 H new ATOM 0 HD23 LEU A 16 26.914 2.858 4.024 1.00 0.00 H new ATOM 255 N LEU A 17 27.624 -1.453 1.443 1.00 0.00 N ATOM 256 CA LEU A 17 28.428 -2.658 1.256 1.00 0.00 C ATOM 257 C LEU A 17 29.807 -2.294 0.717 1.00 0.00 C ATOM 258 O LEU A 17 30.831 -2.767 1.212 1.00 0.00 O ATOM 259 CB LEU A 17 27.724 -3.607 0.282 1.00 0.00 C ATOM 260 CG LEU A 17 28.507 -4.918 0.171 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.380 -5.705 1.477 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.941 -5.752 -0.980 1.00 0.00 C ATOM 0 H LEU A 17 26.783 -1.410 0.868 1.00 0.00 H new ATOM 0 HA LEU A 17 28.546 -3.154 2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.709 -3.808 0.626 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.641 -3.139 -0.699 1.00 0.00 H new ATOM 0 HG LEU A 17 29.557 -4.697 -0.018 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.938 -6.638 1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.781 -5.113 2.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.330 -5.926 1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.497 -6.686 -1.061 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.890 -5.971 -0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.031 -5.194 -1.912 1.00 0.00 H new ATOM 274 N LEU A 18 29.827 -1.426 -0.286 1.00 0.00 N ATOM 275 CA LEU A 18 31.089 -0.966 -0.857 1.00 0.00 C ATOM 276 C LEU A 18 31.923 -0.270 0.212 1.00 0.00 C ATOM 277 O LEU A 18 33.130 -0.490 0.315 1.00 0.00 O ATOM 278 CB LEU A 18 30.831 -0.005 -2.019 1.00 0.00 C ATOM 279 CG LEU A 18 30.446 -0.800 -3.269 1.00 0.00 C ATOM 280 CD1 LEU A 18 28.973 -1.204 -3.190 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.667 0.066 -4.511 1.00 0.00 C ATOM 0 H LEU A 18 28.993 -1.029 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 18 31.636 -1.831 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.033 0.690 -1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.722 0.591 -2.215 1.00 0.00 H new ATOM 0 HG LEU A 18 31.064 -1.695 -3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.703 -1.770 -4.082 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.812 -1.821 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.353 -0.310 -3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.393 -0.499 -5.402 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.049 0.961 -4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.717 0.353 -4.572 1.00 0.00 H new ATOM 293 N LEU A 19 31.267 0.545 1.033 1.00 0.00 N ATOM 294 CA LEU A 19 31.957 1.226 2.123 1.00 0.00 C ATOM 295 C LEU A 19 32.623 0.210 3.048 1.00 0.00 C ATOM 296 O LEU A 19 33.755 0.405 3.490 1.00 0.00 O ATOM 297 CB LEU A 19 30.962 2.075 2.918 1.00 0.00 C ATOM 298 CG LEU A 19 31.706 2.889 3.979 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.531 3.983 3.299 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.694 3.532 4.928 1.00 0.00 C ATOM 0 H LEU A 19 30.270 0.748 0.966 1.00 0.00 H new ATOM 0 HA LEU A 19 32.726 1.872 1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.422 2.743 2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.220 1.433 3.393 1.00 0.00 H new ATOM 0 HG LEU A 19 32.369 2.232 4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.061 4.562 4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.252 3.527 2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.869 4.641 2.736 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.222 4.112 5.685 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.032 4.189 4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.105 2.754 5.413 1.00 0.00 H new ATOM 312 N ALA A 20 31.930 -0.895 3.307 1.00 0.00 N ATOM 313 CA ALA A 20 32.451 -1.913 4.212 1.00 0.00 C ATOM 314 C ALA A 20 33.752 -2.498 3.675 1.00 0.00 C ATOM 315 O ALA A 20 34.730 -2.643 4.409 1.00 0.00 O ATOM 316 CB ALA A 20 31.422 -3.031 4.387 1.00 0.00 C ATOM 0 H ALA A 20 31.016 -1.107 2.908 1.00 0.00 H new ATOM 0 HA ALA A 20 32.649 -1.445 5.176 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.818 -3.788 5.064 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.503 -2.618 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.210 -3.486 3.419 1.00 0.00 H new ATOM 322 N CYS A 21 33.771 -2.803 2.382 1.00 0.00 N ATOM 323 CA CYS A 21 34.949 -3.409 1.772 1.00 0.00 C ATOM 324 C CYS A 21 36.156 -2.488 1.910 1.00 0.00 C ATOM 325 O CYS A 21 37.232 -2.912 2.330 1.00 0.00 O ATOM 326 CB CYS A 21 34.685 -3.687 0.291 1.00 0.00 C ATOM 327 SG CYS A 21 33.361 -4.911 0.133 1.00 0.00 S ATOM 0 H CYS A 21 32.993 -2.643 1.742 1.00 0.00 H new ATOM 0 HA CYS A 21 35.160 -4.347 2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.405 -2.765 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.593 -4.053 -0.189 1.00 0.00 H new ATOM 0 HG CYS A 21 32.234 -4.382 0.507 1.00 0.00 H new ATOM 333 N ILE A 22 35.958 -1.215 1.589 1.00 0.00 N ATOM 334 CA ILE A 22 37.055 -0.254 1.630 1.00 0.00 C ATOM 335 C ILE A 22 37.641 -0.186 3.038 1.00 0.00 C ATOM 336 O ILE A 22 38.858 -0.195 3.218 1.00 0.00 O ATOM 337 CB ILE A 22 36.558 1.130 1.192 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.974 1.036 -0.221 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.719 2.130 1.180 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.313 2.363 -0.593 1.00 0.00 C ATOM 0 H ILE A 22 35.060 -0.827 1.301 1.00 0.00 H new ATOM 0 HA ILE A 22 37.836 -0.579 0.943 1.00 0.00 H new ATOM 0 HB ILE A 22 35.796 1.468 1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.762 0.798 -0.936 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.244 0.228 -0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.353 3.108 0.868 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.145 2.205 2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.485 1.790 0.483 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.898 2.294 -1.599 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.514 2.582 0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.055 3.161 -0.561 1.00 0.00 H new ATOM 352 N PHE A 23 36.767 -0.145 4.037 1.00 0.00 N ATOM 353 CA PHE A 23 37.211 -0.039 5.422 1.00 0.00 C ATOM 354 C PHE A 23 38.096 -1.224 5.795 1.00 0.00 C ATOM 355 O PHE A 23 39.163 -1.057 6.383 1.00 0.00 O ATOM 356 CB PHE A 23 36.002 0.009 6.357 1.00 0.00 C ATOM 357 CG PHE A 23 36.369 0.229 7.805 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.564 1.530 8.288 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.517 -0.865 8.665 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.905 1.734 9.630 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.857 -0.660 10.007 1.00 0.00 C ATOM 362 CZ PHE A 23 37.052 0.639 10.489 1.00 0.00 C ATOM 0 H PHE A 23 35.755 -0.183 3.916 1.00 0.00 H new ATOM 0 HA PHE A 23 37.789 0.879 5.527 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.334 0.808 6.034 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.447 -0.925 6.269 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.451 2.375 7.625 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.369 -1.868 8.293 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.055 2.737 10.003 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.969 -1.505 10.671 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.316 0.797 11.524 1.00 0.00 H new ATOM 372 N LEU A 24 37.658 -2.420 5.422 1.00 0.00 N ATOM 373 CA LEU A 24 38.384 -3.631 5.784 1.00 0.00 C ATOM 374 C LEU A 24 39.807 -3.583 5.240 1.00 0.00 C ATOM 375 O LEU A 24 40.763 -3.903 5.944 1.00 0.00 O ATOM 376 CB LEU A 24 37.656 -4.859 5.230 1.00 0.00 C ATOM 377 CG LEU A 24 38.259 -6.139 5.825 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.199 -7.244 5.851 1.00 0.00 C ATOM 379 CD2 LEU A 24 39.444 -6.601 4.970 1.00 0.00 C ATOM 0 H LEU A 24 36.812 -2.577 4.874 1.00 0.00 H new ATOM 0 HA LEU A 24 38.429 -3.699 6.871 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.594 -4.802 5.470 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.736 -4.880 4.143 1.00 0.00 H new ATOM 0 HG LEU A 24 38.600 -5.932 6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.630 -8.152 6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 24 36.355 -6.924 6.462 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.857 -7.444 4.836 1.00 0.00 H new ATOM 0 HD21 LEU A 24 39.868 -7.510 5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 24 39.103 -6.802 3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 24 40.204 -5.820 4.950 1.00 0.00 H new ATOM 391 N ILE A 25 39.945 -3.149 3.994 1.00 0.00 N ATOM 392 CA ILE A 25 41.260 -3.089 3.362 1.00 0.00 C ATOM 393 C ILE A 25 42.169 -2.113 4.108 1.00 0.00 C ATOM 394 O ILE A 25 43.309 -2.437 4.440 1.00 0.00 O ATOM 395 CB ILE A 25 41.119 -2.669 1.893 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.207 -3.659 1.164 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.490 -2.670 1.209 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.909 -3.143 -0.245 1.00 0.00 C ATOM 0 H ILE A 25 39.173 -2.836 3.405 1.00 0.00 H new ATOM 0 HA ILE A 25 41.712 -4.080 3.403 1.00 0.00 H new ATOM 0 HB ILE A 25 40.693 -1.666 1.855 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.685 -4.637 1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.278 -3.789 1.719 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.377 -2.370 0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.151 -1.969 1.718 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.918 -3.671 1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.260 -3.850 -0.762 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.413 -2.175 -0.180 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.842 -3.036 -0.798 1.00 0.00 H new ATOM 410 N LYS A 26 41.648 -0.926 4.394 1.00 0.00 N ATOM 411 CA LYS A 26 42.456 0.123 5.007 1.00 0.00 C ATOM 412 C LYS A 26 43.020 -0.335 6.350 1.00 0.00 C ATOM 413 O LYS A 26 44.177 -0.063 6.669 1.00 0.00 O ATOM 414 CB LYS A 26 41.603 1.379 5.206 1.00 0.00 C ATOM 415 CG LYS A 26 42.470 2.535 5.715 1.00 0.00 C ATOM 416 CD LYS A 26 43.326 3.084 4.572 1.00 0.00 C ATOM 417 CE LYS A 26 44.118 4.296 5.065 1.00 0.00 C ATOM 418 NZ LYS A 26 44.925 4.854 3.943 1.00 0.00 N ATOM 0 H LYS A 26 40.678 -0.666 4.214 1.00 0.00 H new ATOM 0 HA LYS A 26 43.291 0.347 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.129 1.658 4.265 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.803 1.175 5.918 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.837 3.325 6.120 1.00 0.00 H new ATOM 0 HG3 LYS A 26 43.110 2.191 6.528 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.007 2.313 4.211 1.00 0.00 H new ATOM 0 HD3 LYS A 26 42.692 3.368 3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 26 43.438 5.056 5.450 1.00 0.00 H new ATOM 0 HE3 LYS A 26 44.772 4.006 5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 45.463 5.678 4.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.584 4.129 3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 44.292 5.145 3.171 1.00 0.00 H new ATOM 432 N ILE A 27 42.198 -1.029 7.130 1.00 0.00 N ATOM 433 CA ILE A 27 42.625 -1.480 8.452 1.00 0.00 C ATOM 434 C ILE A 27 43.563 -2.686 8.373 1.00 0.00 C ATOM 435 O ILE A 27 44.436 -2.848 9.225 1.00 0.00 O ATOM 436 CB ILE A 27 41.408 -1.809 9.323 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.610 -2.961 8.707 1.00 0.00 C ATOM 438 CG2 ILE A 27 40.512 -0.573 9.432 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.497 -3.384 9.669 1.00 0.00 C ATOM 0 H ILE A 27 41.245 -1.289 6.876 1.00 0.00 H new ATOM 0 HA ILE A 27 43.182 -0.663 8.909 1.00 0.00 H new ATOM 0 HB ILE A 27 41.752 -2.106 10.314 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.183 -2.652 7.753 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.269 -3.805 8.503 1.00 0.00 H new ATOM 0 HG21 ILE A 27 39.646 -0.805 10.051 1.00 0.00 H new ATOM 0 HG22 ILE A 27 41.073 0.244 9.885 1.00 0.00 H new ATOM 0 HG23 ILE A 27 40.178 -0.277 8.438 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.929 -4.204 9.230 1.00 0.00 H new ATOM 0 HD12 ILE A 27 39.936 -3.710 10.612 1.00 0.00 H new ATOM 0 HD13 ILE A 27 38.833 -2.539 9.851 1.00 0.00 H new ATOM 451 N LEU A 28 43.382 -3.533 7.362 1.00 0.00 N ATOM 452 CA LEU A 28 44.239 -4.702 7.195 1.00 0.00 C ATOM 453 C LEU A 28 45.684 -4.273 6.945 1.00 0.00 C ATOM 454 O LEU A 28 46.618 -4.876 7.474 1.00 0.00 O ATOM 455 CB LEU A 28 43.736 -5.543 6.010 1.00 0.00 C ATOM 456 CG LEU A 28 44.049 -7.040 6.183 1.00 0.00 C ATOM 457 CD1 LEU A 28 45.546 -7.272 6.421 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.250 -7.610 7.358 1.00 0.00 C ATOM 0 H LEU A 28 42.656 -3.433 6.652 1.00 0.00 H new ATOM 0 HA LEU A 28 44.204 -5.297 8.107 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.660 -5.409 5.903 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.195 -5.182 5.090 1.00 0.00 H new ATOM 0 HG LEU A 28 43.764 -7.550 5.263 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.735 -8.339 6.539 1.00 0.00 H new ATOM 0 HD12 LEU A 28 46.112 -6.896 5.569 1.00 0.00 H new ATOM 0 HD13 LEU A 28 45.857 -6.746 7.324 1.00 0.00 H new ATOM 0 HD21 LEU A 28 43.478 -8.670 7.473 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.519 -7.080 8.272 1.00 0.00 H new ATOM 0 HD23 LEU A 28 42.184 -7.487 7.167 1.00 0.00 H new ATOM 470 N ALA A 29 45.861 -3.230 6.141 1.00 0.00 N ATOM 471 CA ALA A 29 47.199 -2.731 5.842 1.00 0.00 C ATOM 472 C ALA A 29 47.926 -2.340 7.125 1.00 0.00 C ATOM 473 O ALA A 29 49.119 -2.607 7.277 1.00 0.00 O ATOM 474 CB ALA A 29 47.107 -1.516 4.915 1.00 0.00 C ATOM 0 H ALA A 29 45.104 -2.718 5.689 1.00 0.00 H new ATOM 0 HA ALA A 29 47.760 -3.524 5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.110 -1.149 4.696 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.615 -1.804 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.531 -0.729 5.402 1.00 0.00 H new ATOM 480 N ALA A 30 47.205 -1.707 8.044 1.00 0.00 N ATOM 481 CA ALA A 30 47.790 -1.324 9.325 1.00 0.00 C ATOM 482 C ALA A 30 48.149 -2.562 10.144 1.00 0.00 C ATOM 483 O ALA A 30 49.203 -2.620 10.779 1.00 0.00 O ATOM 484 CB ALA A 30 46.805 -0.457 10.112 1.00 0.00 C ATOM 0 H ALA A 30 46.225 -1.450 7.929 1.00 0.00 H new ATOM 0 HA ALA A 30 48.699 -0.755 9.131 1.00 0.00 H new ATOM 0 HB1 ALA A 30 47.250 -0.176 11.067 1.00 0.00 H new ATOM 0 HB2 ALA A 30 46.574 0.442 9.540 1.00 0.00 H new ATOM 0 HB3 ALA A 30 45.888 -1.019 10.291 1.00 0.00 H new ATOM 490 N SER A 31 47.277 -3.566 10.107 1.00 0.00 N ATOM 491 CA SER A 31 47.514 -4.796 10.856 1.00 0.00 C ATOM 492 C SER A 31 48.853 -5.419 10.464 1.00 0.00 C ATOM 493 O SER A 31 49.579 -5.929 11.317 1.00 0.00 O ATOM 494 CB SER A 31 46.388 -5.794 10.588 1.00 0.00 C ATOM 495 OG SER A 31 45.141 -5.181 10.884 1.00 0.00 O ATOM 0 H SER A 31 46.409 -3.553 9.572 1.00 0.00 H new ATOM 0 HA SER A 31 47.540 -4.551 11.918 1.00 0.00 H new ATOM 0 HB2 SER A 31 46.411 -6.115 9.547 1.00 0.00 H new ATOM 0 HB3 SER A 31 46.523 -6.686 11.200 1.00 0.00 H new ATOM 0 HG SER A 31 44.925 -4.525 10.188 1.00 0.00 H new ATOM 501 N ALA A 32 49.188 -5.352 9.180 1.00 0.00 N ATOM 502 CA ALA A 32 50.440 -5.925 8.700 1.00 0.00 C ATOM 503 C ALA A 32 51.635 -5.248 9.366 1.00 0.00 C ATOM 504 O ALA A 32 52.552 -5.917 9.839 1.00 0.00 O ATOM 505 CB ALA A 32 50.539 -5.763 7.182 1.00 0.00 C ATOM 0 H ALA A 32 48.616 -4.911 8.459 1.00 0.00 H new ATOM 0 HA ALA A 32 50.452 -6.985 8.955 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.477 -6.193 6.831 1.00 0.00 H new ATOM 0 HB2 ALA A 32 49.703 -6.276 6.706 1.00 0.00 H new ATOM 0 HB3 ALA A 32 50.507 -4.704 6.926 1.00 0.00 H new ATOM 511 N LEU A 33 51.607 -3.921 9.427 1.00 0.00 N ATOM 512 CA LEU A 33 52.724 -3.173 9.997 1.00 0.00 C ATOM 513 C LEU A 33 52.955 -3.567 11.453 1.00 0.00 C ATOM 514 O LEU A 33 54.096 -3.703 11.894 1.00 0.00 O ATOM 515 CB LEU A 33 52.440 -1.670 9.908 1.00 0.00 C ATOM 516 CG LEU A 33 53.669 -0.884 10.369 1.00 0.00 C ATOM 517 CD1 LEU A 33 54.784 -1.022 9.331 1.00 0.00 C ATOM 518 CD2 LEU A 33 53.298 0.593 10.521 1.00 0.00 C ATOM 0 H LEU A 33 50.833 -3.346 9.093 1.00 0.00 H new ATOM 0 HA LEU A 33 53.623 -3.410 9.428 1.00 0.00 H new ATOM 0 HB2 LEU A 33 52.186 -1.398 8.883 1.00 0.00 H new ATOM 0 HB3 LEU A 33 51.580 -1.415 10.528 1.00 0.00 H new ATOM 0 HG LEU A 33 54.013 -1.276 11.326 1.00 0.00 H new ATOM 0 HD11 LEU A 33 55.659 -0.462 9.660 1.00 0.00 H new ATOM 0 HD12 LEU A 33 55.048 -2.074 9.218 1.00 0.00 H new ATOM 0 HD13 LEU A 33 54.441 -0.629 8.374 1.00 0.00 H new ATOM 0 HD21 LEU A 33 54.172 1.156 10.849 1.00 0.00 H new ATOM 0 HD22 LEU A 33 52.955 0.982 9.563 1.00 0.00 H new ATOM 0 HD23 LEU A 33 52.503 0.694 11.259 1.00 0.00 H new ATOM 530 N TRP A 34 51.867 -3.749 12.193 1.00 0.00 N ATOM 531 CA TRP A 34 51.964 -4.116 13.603 1.00 0.00 C ATOM 532 C TRP A 34 52.573 -5.505 13.776 1.00 0.00 C ATOM 533 O TRP A 34 53.443 -5.709 14.623 1.00 0.00 O ATOM 534 CB TRP A 34 50.577 -4.085 14.246 1.00 0.00 C ATOM 535 CG TRP A 34 50.003 -2.708 14.358 1.00 0.00 C ATOM 536 CD1 TRP A 34 48.999 -2.220 13.594 1.00 0.00 C ATOM 537 CD2 TRP A 34 50.380 -1.636 15.272 1.00 0.00 C ATOM 538 NE1 TRP A 34 48.734 -0.920 13.979 1.00 0.00 N ATOM 539 CE2 TRP A 34 49.558 -0.513 15.009 1.00 0.00 C ATOM 540 CE3 TRP A 34 51.342 -1.530 16.290 1.00 0.00 C ATOM 541 CZ2 TRP A 34 49.690 0.675 15.734 1.00 0.00 C ATOM 542 CZ3 TRP A 34 51.477 -0.340 17.019 1.00 0.00 C ATOM 543 CH2 TRP A 34 50.653 0.760 16.744 1.00 0.00 C ATOM 0 H TRP A 34 50.914 -3.650 11.844 1.00 0.00 H new ATOM 0 HA TRP A 34 52.615 -3.392 14.093 1.00 0.00 H new ATOM 0 HB2 TRP A 34 49.899 -4.706 13.660 1.00 0.00 H new ATOM 0 HB3 TRP A 34 50.636 -4.528 15.240 1.00 0.00 H new ATOM 0 HD1 TRP A 34 48.488 -2.759 12.810 1.00 0.00 H new ATOM 0 HE1 TRP A 34 48.017 -0.332 13.554 1.00 0.00 H new ATOM 0 HE3 TRP A 34 51.982 -2.371 16.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 49.054 1.520 15.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 52.221 -0.270 17.798 1.00 0.00 H new ATOM 0 HH2 TRP A 34 50.762 1.672 17.312 1.00 0.00 H new ATOM 554 N ALA A 35 52.113 -6.457 12.971 1.00 0.00 N ATOM 555 CA ALA A 35 52.576 -7.835 13.083 1.00 0.00 C ATOM 556 C ALA A 35 54.073 -7.938 12.810 1.00 0.00 C ATOM 557 O ALA A 35 54.784 -8.689 13.478 1.00 0.00 O ATOM 558 CB ALA A 35 51.816 -8.721 12.094 1.00 0.00 C ATOM 0 H ALA A 35 51.423 -6.300 12.237 1.00 0.00 H new ATOM 0 HA ALA A 35 52.387 -8.172 14.102 1.00 0.00 H new ATOM 0 HB1 ALA A 35 52.167 -9.749 12.183 1.00 0.00 H new ATOM 0 HB2 ALA A 35 50.749 -8.681 12.315 1.00 0.00 H new ATOM 0 HB3 ALA A 35 51.990 -8.365 11.079 1.00 0.00 H new ATOM 564 N ALA A 36 54.547 -7.179 11.829 1.00 0.00 N ATOM 565 CA ALA A 36 55.964 -7.197 11.482 1.00 0.00 C ATOM 566 C ALA A 36 56.820 -6.793 12.678 1.00 0.00 C ATOM 567 O ALA A 36 57.892 -7.355 12.904 1.00 0.00 O ATOM 568 CB ALA A 36 56.229 -6.240 10.318 1.00 0.00 C ATOM 0 H ALA A 36 53.978 -6.549 11.264 1.00 0.00 H new ATOM 0 HA ALA A 36 56.230 -8.212 11.188 1.00 0.00 H new ATOM 0 HB1 ALA A 36 57.289 -6.259 10.065 1.00 0.00 H new ATOM 0 HB2 ALA A 36 55.644 -6.549 9.452 1.00 0.00 H new ATOM 0 HB3 ALA A 36 55.943 -5.228 10.606 1.00 0.00 H new ATOM 574 N ALA A 37 56.343 -5.816 13.444 1.00 0.00 N ATOM 575 CA ALA A 37 57.062 -5.371 14.632 1.00 0.00 C ATOM 576 C ALA A 37 57.135 -6.494 15.663 1.00 0.00 C ATOM 577 O ALA A 37 58.168 -6.697 16.301 1.00 0.00 O ATOM 578 CB ALA A 37 56.357 -4.159 15.244 1.00 0.00 C ATOM 0 H ALA A 37 55.469 -5.321 13.265 1.00 0.00 H new ATOM 0 HA ALA A 37 58.075 -5.093 14.340 1.00 0.00 H new ATOM 0 HB1 ALA A 37 56.900 -3.832 16.131 1.00 0.00 H new ATOM 0 HB2 ALA A 37 56.329 -3.348 14.516 1.00 0.00 H new ATOM 0 HB3 ALA A 37 55.339 -4.432 15.522 1.00 0.00 H new ATOM 584 N TRP A 38 56.031 -7.219 15.822 1.00 0.00 N ATOM 585 CA TRP A 38 55.984 -8.333 16.770 1.00 0.00 C ATOM 586 C TRP A 38 56.243 -9.691 16.105 1.00 0.00 C ATOM 587 O TRP A 38 55.944 -10.730 16.696 1.00 0.00 O ATOM 588 CB TRP A 38 54.618 -8.362 17.456 1.00 0.00 C ATOM 589 CG TRP A 38 54.334 -7.137 18.268 1.00 0.00 C ATOM 590 CD1 TRP A 38 53.474 -6.155 17.915 1.00 0.00 C ATOM 591 CD2 TRP A 38 54.893 -6.750 19.557 1.00 0.00 C ATOM 592 NE1 TRP A 38 53.469 -5.188 18.904 1.00 0.00 N ATOM 593 CE2 TRP A 38 54.327 -5.508 19.937 1.00 0.00 C ATOM 594 CE3 TRP A 38 55.826 -7.345 20.423 1.00 0.00 C ATOM 595 CZ2 TRP A 38 54.675 -4.882 21.137 1.00 0.00 C ATOM 596 CZ3 TRP A 38 56.179 -6.719 21.628 1.00 0.00 C ATOM 597 CH2 TRP A 38 55.605 -5.491 21.984 1.00 0.00 C ATOM 0 H TRP A 38 55.162 -7.059 15.312 1.00 0.00 H new ATOM 0 HA TRP A 38 56.780 -8.169 17.497 1.00 0.00 H new ATOM 0 HB2 TRP A 38 53.842 -8.475 16.699 1.00 0.00 H new ATOM 0 HB3 TRP A 38 54.563 -9.238 18.102 1.00 0.00 H new ATOM 0 HD1 TRP A 38 52.887 -6.130 17.009 1.00 0.00 H new ATOM 0 HE1 TRP A 38 52.901 -4.342 18.874 1.00 0.00 H new ATOM 0 HE3 TRP A 38 56.275 -8.291 20.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 54.229 -3.936 21.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 56.897 -7.186 22.285 1.00 0.00 H new ATOM 0 HH2 TRP A 38 55.881 -5.015 22.913 1.00 0.00 H new ATOM 608 N HIS A 39 56.792 -9.697 14.890 1.00 0.00 N ATOM 609 CA HIS A 39 57.059 -10.947 14.186 1.00 0.00 C ATOM 610 C HIS A 39 58.453 -11.463 14.526 1.00 0.00 C ATOM 611 O HIS A 39 59.420 -10.700 14.551 1.00 0.00 O ATOM 612 CB HIS A 39 56.941 -10.733 12.675 1.00 0.00 C ATOM 613 CG HIS A 39 57.219 -11.971 11.865 1.00 0.00 C ATOM 614 ND1 HIS A 39 58.486 -12.525 11.773 1.00 0.00 N ATOM 615 CD2 HIS A 39 56.404 -12.774 11.104 1.00 0.00 C ATOM 616 CE1 HIS A 39 58.399 -13.610 10.985 1.00 0.00 C ATOM 617 NE2 HIS A 39 57.152 -13.809 10.550 1.00 0.00 N ATOM 0 H HIS A 39 57.058 -8.856 14.378 1.00 0.00 H new ATOM 0 HA HIS A 39 56.324 -11.687 14.503 1.00 0.00 H new ATOM 0 HB2 HIS A 39 55.937 -10.377 12.445 1.00 0.00 H new ATOM 0 HB3 HIS A 39 57.635 -9.948 12.373 1.00 0.00 H new ATOM 0 HD2 HIS A 39 55.344 -12.625 10.958 1.00 0.00 H new ATOM 0 HE1 HIS A 39 59.236 -14.244 10.734 1.00 0.00 H new ATOM 0 HE2 HIS A 39 56.819 -14.558 9.943 1.00 0.00 H new ATOM 625 N GLY A 40 58.549 -12.761 14.790 1.00 0.00 N ATOM 626 CA GLY A 40 59.831 -13.368 15.127 1.00 0.00 C ATOM 627 C GLY A 40 59.746 -14.890 15.084 1.00 0.00 C ATOM 628 O GLY A 40 59.656 -15.488 14.012 1.00 0.00 O ATOM 0 H GLY A 40 57.761 -13.409 14.778 1.00 0.00 H new ATOM 0 HA2 GLY A 40 60.595 -13.023 14.430 1.00 0.00 H new ATOM 0 HA3 GLY A 40 60.139 -13.046 16.122 1.00 0.00 H new ATOM 632 N GLN A 41 59.776 -15.510 16.258 1.00 0.00 N ATOM 633 CA GLN A 41 59.739 -16.965 16.350 1.00 0.00 C ATOM 634 C GLN A 41 58.478 -17.533 15.701 1.00 0.00 C ATOM 635 O GLN A 41 58.517 -18.603 15.093 1.00 0.00 O ATOM 636 CB GLN A 41 59.793 -17.394 17.817 1.00 0.00 C ATOM 637 CG GLN A 41 61.140 -16.986 18.421 1.00 0.00 C ATOM 638 CD GLN A 41 61.185 -17.325 19.910 1.00 0.00 C ATOM 639 OE1 GLN A 41 60.149 -17.541 20.540 1.00 0.00 O ATOM 640 NE2 GLN A 41 62.340 -17.386 20.516 1.00 0.00 N ATOM 0 H GLN A 41 59.826 -15.030 17.157 1.00 0.00 H new ATOM 0 HA GLN A 41 60.605 -17.356 15.816 1.00 0.00 H new ATOM 0 HB2 GLN A 41 58.978 -16.930 18.373 1.00 0.00 H new ATOM 0 HB3 GLN A 41 59.659 -18.473 17.896 1.00 0.00 H new ATOM 0 HG2 GLN A 41 61.949 -17.499 17.901 1.00 0.00 H new ATOM 0 HG3 GLN A 41 61.299 -15.917 18.281 1.00 0.00 H new ATOM 0 HE21 GLN A 41 63.199 -17.207 19.996 1.00 0.00 H new ATOM 0 HE22 GLN A 41 62.383 -17.612 21.510 1.00 0.00 H new ATOM 649 N LYS A 42 57.363 -16.819 15.830 1.00 0.00 N ATOM 650 CA LYS A 42 56.099 -17.295 15.280 1.00 0.00 C ATOM 651 C LYS A 42 56.209 -17.483 13.764 1.00 0.00 C ATOM 652 O LYS A 42 56.985 -16.779 13.117 1.00 0.00 O ATOM 653 CB LYS A 42 54.980 -16.299 15.597 1.00 0.00 C ATOM 654 CG LYS A 42 55.331 -14.926 15.017 1.00 0.00 C ATOM 655 CD LYS A 42 54.362 -13.877 15.566 1.00 0.00 C ATOM 656 CE LYS A 42 52.952 -14.158 15.043 1.00 0.00 C ATOM 657 NZ LYS A 42 52.114 -12.935 15.192 1.00 0.00 N ATOM 0 H LYS A 42 57.309 -15.918 16.305 1.00 0.00 H new ATOM 0 HA LYS A 42 55.865 -18.257 15.737 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.037 -16.651 15.178 1.00 0.00 H new ATOM 0 HB3 LYS A 42 54.841 -16.224 16.676 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.356 -14.661 15.277 1.00 0.00 H new ATOM 0 HG3 LYS A 42 55.275 -14.954 13.929 1.00 0.00 H new ATOM 0 HD2 LYS A 42 54.367 -13.897 16.656 1.00 0.00 H new ATOM 0 HD3 LYS A 42 54.681 -12.879 15.264 1.00 0.00 H new ATOM 0 HE2 LYS A 42 52.994 -14.458 13.996 1.00 0.00 H new ATOM 0 HE3 LYS A 42 52.507 -14.986 15.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 51.252 -13.033 14.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 51.853 -12.813 16.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 52.651 -12.105 14.870 1.00 0.00 H new ATOM 671 N PRO A 43 55.464 -18.399 13.179 1.00 0.00 N ATOM 672 CA PRO A 43 55.535 -18.646 11.712 1.00 0.00 C ATOM 673 C PRO A 43 54.565 -17.767 10.927 1.00 0.00 C ATOM 674 O PRO A 43 53.404 -18.129 10.732 1.00 0.00 O ATOM 675 CB PRO A 43 55.148 -20.119 11.595 1.00 0.00 C ATOM 676 CG PRO A 43 54.194 -20.362 12.718 1.00 0.00 C ATOM 677 CD PRO A 43 54.480 -19.312 13.797 1.00 0.00 C ATOM 0 HA PRO A 43 56.516 -18.413 11.299 1.00 0.00 H new ATOM 0 HB2 PRO A 43 54.684 -20.329 10.631 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.023 -20.764 11.675 1.00 0.00 H new ATOM 0 HG2 PRO A 43 53.164 -20.284 12.370 1.00 0.00 H new ATOM 0 HG3 PRO A 43 54.320 -21.368 13.118 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.572 -18.781 14.084 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.879 -19.772 14.701 1.00 0.00 H new ATOM 685 N GLY A 44 55.045 -16.612 10.478 1.00 0.00 N ATOM 686 CA GLY A 44 54.211 -15.704 9.699 1.00 0.00 C ATOM 687 C GLY A 44 53.344 -14.839 10.608 1.00 0.00 C ATOM 688 O GLY A 44 53.639 -14.676 11.792 1.00 0.00 O ATOM 0 H GLY A 44 55.998 -16.285 10.638 1.00 0.00 H new ATOM 0 HA2 GLY A 44 54.842 -15.067 9.079 1.00 0.00 H new ATOM 0 HA3 GLY A 44 53.576 -16.277 9.024 1.00 0.00 H new ATOM 692 N THR A 45 52.270 -14.290 10.047 1.00 0.00 N ATOM 693 CA THR A 45 51.359 -13.436 10.805 1.00 0.00 C ATOM 694 C THR A 45 49.960 -14.041 10.834 1.00 0.00 C ATOM 695 O THR A 45 49.632 -14.909 10.024 1.00 0.00 O ATOM 696 CB THR A 45 51.296 -12.042 10.174 1.00 0.00 C ATOM 697 OG1 THR A 45 50.753 -12.142 8.864 1.00 0.00 O ATOM 698 CG2 THR A 45 52.699 -11.436 10.103 1.00 0.00 C ATOM 0 H THR A 45 52.009 -14.421 9.070 1.00 0.00 H new ATOM 0 HA THR A 45 51.734 -13.356 11.825 1.00 0.00 H new ATOM 0 HB THR A 45 50.662 -11.399 10.785 1.00 0.00 H new ATOM 0 HG1 THR A 45 50.710 -11.251 8.459 1.00 0.00 H new ATOM 0 HG21 THR A 45 52.645 -10.445 9.653 1.00 0.00 H new ATOM 0 HG22 THR A 45 53.112 -11.356 11.109 1.00 0.00 H new ATOM 0 HG23 THR A 45 53.341 -12.075 9.497 1.00 0.00 H new ATOM 706 N HIS A 46 49.139 -13.577 11.769 1.00 0.00 N ATOM 707 CA HIS A 46 47.777 -14.082 11.897 1.00 0.00 C ATOM 708 C HIS A 46 47.010 -13.893 10.592 1.00 0.00 C ATOM 709 O HIS A 46 46.618 -14.889 10.009 1.00 0.00 O ATOM 710 CB HIS A 46 47.053 -13.349 13.027 1.00 0.00 C ATOM 711 CG HIS A 46 47.679 -13.565 14.378 1.00 0.00 C ATOM 712 ND1 HIS A 46 48.645 -12.713 14.890 1.00 0.00 N ATOM 713 CD2 HIS A 46 47.490 -14.534 15.335 1.00 0.00 C ATOM 714 CE1 HIS A 46 48.997 -13.180 16.102 1.00 0.00 C ATOM 715 NE2 HIS A 46 48.324 -14.287 16.422 1.00 0.00 N ATOM 716 OXT HIS A 46 46.827 -12.753 10.195 1.00 0.00 O ATOM 0 H HIS A 46 49.390 -12.856 12.446 1.00 0.00 H new ATOM 0 HA HIS A 46 47.824 -15.147 12.126 1.00 0.00 H new ATOM 0 HB2 HIS A 46 47.040 -12.281 12.808 1.00 0.00 H new ATOM 0 HB3 HIS A 46 46.015 -13.681 13.059 1.00 0.00 H new ATOM 0 HD2 HIS A 46 46.800 -15.361 15.256 1.00 0.00 H new ATOM 0 HE1 HIS A 46 49.735 -12.715 16.739 1.00 0.00 H new ATOM 0 HE2 HIS A 46 48.404 -14.835 17.279 1.00 0.00 H new TER 724 HIS A 46