USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 18 CYS SG : rot -142:sc= 0.692 USER MOD Set 1.2: A 28 CYS SG : rot -179:sc= 0.998 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0.0141 K(o=0.014,f=-2.2!) USER MOD Single : A 7 SER OG : rot 99:sc= 0.304 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 15 SER OG : rot -140:sc= -1.03 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.227 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -103:sc= -0.134 (180deg=-1.38!) USER MOD Single : A 32 GLN : amide:sc=-0.00764 X(o=-0.0076,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.896 10.719 0.630 1.00 0.00 N ATOM 2 CA ALA A 1 -5.716 9.855 0.360 1.00 0.00 C ATOM 3 C ALA A 1 -4.619 10.087 1.393 1.00 0.00 C ATOM 4 O ALA A 1 -4.195 11.220 1.620 1.00 0.00 O ATOM 5 CB ALA A 1 -5.182 10.114 -1.041 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.628 10.541 -0.087 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.276 10.502 1.573 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.610 11.718 0.593 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.035 8.815 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.318 9.475 -1.225 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.959 9.894 -1.773 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.885 11.159 -1.130 1.00 0.00 H new ATOM 11 N ILE A 2 -4.162 9.005 2.016 1.00 0.00 N ATOM 12 CA ILE A 2 -3.112 9.088 3.025 1.00 0.00 C ATOM 13 C ILE A 2 -1.853 8.360 2.567 1.00 0.00 C ATOM 14 O ILE A 2 -1.925 7.247 2.044 1.00 0.00 O ATOM 15 CB ILE A 2 -3.569 8.498 4.376 1.00 0.00 C ATOM 16 CG1 ILE A 2 -4.787 7.591 4.186 1.00 0.00 C ATOM 17 CG2 ILE A 2 -3.883 9.614 5.363 1.00 0.00 C ATOM 18 CD1 ILE A 2 -4.763 6.357 5.062 1.00 0.00 C ATOM 0 H ILE A 2 -4.503 8.060 1.840 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.892 10.147 3.160 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.756 7.896 4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.691 8.161 4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.842 7.284 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.204 9.182 6.311 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.991 10.219 5.524 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.679 10.241 4.962 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.656 5.761 4.875 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.877 5.765 4.833 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.739 6.655 6.110 1.00 0.00 H new ATOM 30 N GLN A 3 -0.703 8.994 2.767 1.00 0.00 N ATOM 31 CA GLN A 3 0.573 8.406 2.373 1.00 0.00 C ATOM 32 C GLN A 3 1.147 7.546 3.496 1.00 0.00 C ATOM 33 O GLN A 3 1.561 8.061 4.535 1.00 0.00 O ATOM 34 CB GLN A 3 1.573 9.502 1.996 1.00 0.00 C ATOM 35 CG GLN A 3 0.950 10.656 1.225 1.00 0.00 C ATOM 36 CD GLN A 3 0.945 11.949 2.017 1.00 0.00 C ATOM 37 OE1 GLN A 3 0.272 12.061 3.041 1.00 0.00 O ATOM 38 NE2 GLN A 3 1.699 12.936 1.544 1.00 0.00 N ATOM 0 H GLN A 3 -0.628 9.915 3.199 1.00 0.00 H new ATOM 0 HA GLN A 3 0.396 7.771 1.505 1.00 0.00 H new ATOM 0 HB2 GLN A 3 2.034 9.890 2.904 1.00 0.00 H new ATOM 0 HB3 GLN A 3 2.371 9.064 1.396 1.00 0.00 H new ATOM 0 HG2 GLN A 3 1.499 10.806 0.295 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -0.073 10.396 0.953 1.00 0.00 H new ATOM 0 HE21 GLN A 3 2.241 12.800 0.691 1.00 0.00 H new ATOM 0 HE22 GLN A 3 1.735 13.830 2.034 1.00 0.00 H new ATOM 47 N CYS A 4 1.172 6.235 3.277 1.00 0.00 N ATOM 48 CA CYS A 4 1.698 5.302 4.268 1.00 0.00 C ATOM 49 C CYS A 4 3.181 5.567 4.527 1.00 0.00 C ATOM 50 O CYS A 4 3.907 5.993 3.629 1.00 0.00 O ATOM 51 CB CYS A 4 1.499 3.859 3.798 1.00 0.00 C ATOM 52 SG CYS A 4 2.543 3.387 2.382 1.00 0.00 S ATOM 0 H CYS A 4 0.834 5.794 2.421 1.00 0.00 H new ATOM 0 HA CYS A 4 1.151 5.450 5.199 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.707 3.186 4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.453 3.717 3.527 1.00 0.00 H new ATOM 57 N PRO A 5 3.653 5.319 5.765 1.00 0.00 N ATOM 58 CA PRO A 5 5.057 5.535 6.135 1.00 0.00 C ATOM 59 C PRO A 5 6.022 4.853 5.171 1.00 0.00 C ATOM 60 O PRO A 5 5.698 3.821 4.583 1.00 0.00 O ATOM 61 CB PRO A 5 5.160 4.912 7.527 1.00 0.00 C ATOM 62 CG PRO A 5 3.777 4.973 8.075 1.00 0.00 C ATOM 63 CD PRO A 5 2.856 4.810 6.898 1.00 0.00 C ATOM 0 HA PRO A 5 5.327 6.591 6.107 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.520 3.884 7.475 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.859 5.463 8.156 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.614 4.185 8.810 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.599 5.922 8.581 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.571 3.768 6.752 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.934 5.377 7.028 1.00 0.00 H new ATOM 71 N ASP A 6 7.207 5.438 5.015 1.00 0.00 N ATOM 72 CA ASP A 6 8.224 4.894 4.120 1.00 0.00 C ATOM 73 C ASP A 6 7.695 4.799 2.692 1.00 0.00 C ATOM 74 O ASP A 6 6.694 5.430 2.350 1.00 0.00 O ATOM 75 CB ASP A 6 8.682 3.515 4.606 1.00 0.00 C ATOM 76 CG ASP A 6 9.206 3.549 6.029 1.00 0.00 C ATOM 77 OD1 ASP A 6 10.211 4.248 6.275 1.00 0.00 O ATOM 78 OD2 ASP A 6 8.610 2.876 6.896 1.00 0.00 O ATOM 0 H ASP A 6 7.487 6.291 5.499 1.00 0.00 H new ATOM 0 HA ASP A 6 9.078 5.571 4.126 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.848 2.816 4.545 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.462 3.140 3.943 1.00 0.00 H new ATOM 83 N SER A 7 8.375 4.009 1.861 1.00 0.00 N ATOM 84 CA SER A 7 7.978 3.828 0.467 1.00 0.00 C ATOM 85 C SER A 7 8.060 5.145 -0.302 1.00 0.00 C ATOM 86 O SER A 7 8.153 6.220 0.292 1.00 0.00 O ATOM 87 CB SER A 7 6.560 3.256 0.384 1.00 0.00 C ATOM 88 OG SER A 7 5.963 3.539 -0.870 1.00 0.00 O ATOM 0 H SER A 7 9.206 3.483 2.132 1.00 0.00 H new ATOM 0 HA SER A 7 8.671 3.121 0.010 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.591 2.178 0.539 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.949 3.676 1.183 1.00 0.00 H new ATOM 0 HG SER A 7 6.035 2.753 -1.451 1.00 0.00 H new ATOM 94 N GLN A 8 8.032 5.055 -1.628 1.00 0.00 N ATOM 95 CA GLN A 8 8.107 6.238 -2.477 1.00 0.00 C ATOM 96 C GLN A 8 6.813 6.433 -3.263 1.00 0.00 C ATOM 97 O GLN A 8 6.820 6.993 -4.359 1.00 0.00 O ATOM 98 CB GLN A 8 9.291 6.130 -3.440 1.00 0.00 C ATOM 99 CG GLN A 8 9.599 4.705 -3.874 1.00 0.00 C ATOM 100 CD GLN A 8 10.746 4.631 -4.864 1.00 0.00 C ATOM 101 OE1 GLN A 8 11.478 5.602 -5.058 1.00 0.00 O ATOM 102 NE2 GLN A 8 10.908 3.474 -5.496 1.00 0.00 N ATOM 0 H GLN A 8 7.958 4.175 -2.138 1.00 0.00 H new ATOM 0 HA GLN A 8 8.251 7.104 -1.831 1.00 0.00 H new ATOM 0 HB2 GLN A 8 9.085 6.733 -4.324 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.175 6.554 -2.964 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.843 4.107 -2.996 1.00 0.00 H new ATOM 0 HG3 GLN A 8 8.708 4.265 -4.322 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.278 2.695 -5.304 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.663 3.364 -6.173 1.00 0.00 H new ATOM 111 N PHE A 9 5.704 5.967 -2.695 1.00 0.00 N ATOM 112 CA PHE A 9 4.404 6.094 -3.344 1.00 0.00 C ATOM 113 C PHE A 9 3.271 5.871 -2.347 1.00 0.00 C ATOM 114 O PHE A 9 3.504 5.484 -1.202 1.00 0.00 O ATOM 115 CB PHE A 9 4.286 5.100 -4.504 1.00 0.00 C ATOM 116 CG PHE A 9 4.274 3.659 -4.074 1.00 0.00 C ATOM 117 CD1 PHE A 9 5.460 2.958 -3.918 1.00 0.00 C ATOM 118 CD2 PHE A 9 3.076 3.006 -3.829 1.00 0.00 C ATOM 119 CE1 PHE A 9 5.451 1.633 -3.525 1.00 0.00 C ATOM 120 CE2 PHE A 9 3.061 1.681 -3.436 1.00 0.00 C ATOM 121 CZ PHE A 9 4.250 0.993 -3.284 1.00 0.00 C ATOM 0 H PHE A 9 5.680 5.499 -1.789 1.00 0.00 H new ATOM 0 HA PHE A 9 4.322 7.108 -3.736 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.372 5.311 -5.058 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.118 5.257 -5.190 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.401 3.453 -4.106 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.144 3.539 -3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.382 1.098 -3.406 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.121 1.184 -3.248 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.241 -0.043 -2.978 1.00 0.00 H new ATOM 131 N GLU A 10 2.042 6.116 -2.795 1.00 0.00 N ATOM 132 CA GLU A 10 0.868 5.940 -1.948 1.00 0.00 C ATOM 133 C GLU A 10 -0.186 5.099 -2.659 1.00 0.00 C ATOM 134 O GLU A 10 -0.019 4.731 -3.822 1.00 0.00 O ATOM 135 CB GLU A 10 0.279 7.298 -1.561 1.00 0.00 C ATOM 136 CG GLU A 10 -0.119 8.154 -2.753 1.00 0.00 C ATOM 137 CD GLU A 10 -1.026 9.307 -2.365 1.00 0.00 C ATOM 138 OE1 GLU A 10 -1.029 9.687 -1.176 1.00 0.00 O ATOM 139 OE2 GLU A 10 -1.732 9.829 -3.252 1.00 0.00 O ATOM 0 H GLU A 10 1.835 6.437 -3.741 1.00 0.00 H new ATOM 0 HA GLU A 10 1.178 5.419 -1.042 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.596 7.138 -0.931 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.008 7.843 -0.961 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.779 8.547 -3.230 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.625 7.531 -3.491 1.00 0.00 H new ATOM 146 N CYS A 11 -1.271 4.797 -1.953 1.00 0.00 N ATOM 147 CA CYS A 11 -2.350 3.998 -2.519 1.00 0.00 C ATOM 148 C CYS A 11 -3.644 4.807 -2.607 1.00 0.00 C ATOM 149 O CYS A 11 -4.492 4.735 -1.717 1.00 0.00 O ATOM 150 CB CYS A 11 -2.575 2.740 -1.678 1.00 0.00 C ATOM 151 SG CYS A 11 -1.094 1.695 -1.492 1.00 0.00 S ATOM 0 H CYS A 11 -1.425 5.093 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.060 3.705 -3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.925 3.035 -0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.369 2.148 -2.134 1.00 0.00 H new ATOM 156 N PRO A 12 -3.811 5.592 -3.686 1.00 0.00 N ATOM 157 CA PRO A 12 -5.000 6.416 -3.890 1.00 0.00 C ATOM 158 C PRO A 12 -6.132 5.645 -4.564 1.00 0.00 C ATOM 159 O PRO A 12 -6.294 5.701 -5.784 1.00 0.00 O ATOM 160 CB PRO A 12 -4.480 7.516 -4.810 1.00 0.00 C ATOM 161 CG PRO A 12 -3.442 6.843 -5.645 1.00 0.00 C ATOM 162 CD PRO A 12 -2.849 5.743 -4.796 1.00 0.00 C ATOM 0 HA PRO A 12 -5.427 6.776 -2.954 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.279 7.929 -5.426 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.057 8.343 -4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.882 6.435 -6.555 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.673 7.552 -5.953 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.742 4.817 -5.360 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.857 6.011 -4.431 1.00 0.00 H new ATOM 170 N ASP A 13 -6.914 4.928 -3.763 1.00 0.00 N ATOM 171 CA ASP A 13 -8.031 4.146 -4.282 1.00 0.00 C ATOM 172 C ASP A 13 -8.886 3.593 -3.146 1.00 0.00 C ATOM 173 O ASP A 13 -9.884 4.200 -2.756 1.00 0.00 O ATOM 174 CB ASP A 13 -7.518 3.001 -5.157 1.00 0.00 C ATOM 175 CG ASP A 13 -8.542 2.548 -6.182 1.00 0.00 C ATOM 176 OD1 ASP A 13 -9.690 3.037 -6.132 1.00 0.00 O ATOM 177 OD2 ASP A 13 -8.194 1.705 -7.035 1.00 0.00 O ATOM 0 H ASP A 13 -6.795 4.872 -2.752 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.651 4.806 -4.888 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.611 3.319 -5.671 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.246 2.157 -4.523 1.00 0.00 H new ATOM 182 N PHE A 14 -8.489 2.438 -2.619 1.00 0.00 N ATOM 183 CA PHE A 14 -9.218 1.802 -1.527 1.00 0.00 C ATOM 184 C PHE A 14 -8.387 0.687 -0.898 1.00 0.00 C ATOM 185 O PHE A 14 -8.866 -0.045 -0.032 1.00 0.00 O ATOM 186 CB PHE A 14 -10.555 1.248 -2.033 1.00 0.00 C ATOM 187 CG PHE A 14 -10.437 -0.068 -2.751 1.00 0.00 C ATOM 188 CD1 PHE A 14 -9.768 -0.156 -3.961 1.00 0.00 C ATOM 189 CD2 PHE A 14 -10.997 -1.216 -2.214 1.00 0.00 C ATOM 190 CE1 PHE A 14 -9.657 -1.366 -4.622 1.00 0.00 C ATOM 191 CE2 PHE A 14 -10.890 -2.428 -2.869 1.00 0.00 C ATOM 192 CZ PHE A 14 -10.219 -2.503 -4.074 1.00 0.00 C ATOM 0 H PHE A 14 -7.666 1.923 -2.931 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.415 2.554 -0.763 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.232 1.129 -1.187 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.009 1.977 -2.704 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.328 0.731 -4.393 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.523 -1.163 -1.272 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.132 -1.422 -5.564 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -11.330 -3.316 -2.439 1.00 0.00 H new ATOM 0 HZ PHE A 14 -10.134 -3.449 -4.587 1.00 0.00 H new ATOM 202 N SER A 15 -7.139 0.563 -1.343 1.00 0.00 N ATOM 203 CA SER A 15 -6.240 -0.464 -0.826 1.00 0.00 C ATOM 204 C SER A 15 -5.264 0.125 0.187 1.00 0.00 C ATOM 205 O SER A 15 -5.060 1.338 0.238 1.00 0.00 O ATOM 206 CB SER A 15 -5.466 -1.120 -1.971 1.00 0.00 C ATOM 207 OG SER A 15 -4.597 -0.193 -2.597 1.00 0.00 O ATOM 0 H SER A 15 -6.728 1.161 -2.060 1.00 0.00 H new ATOM 0 HA SER A 15 -6.846 -1.219 -0.325 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.889 -1.962 -1.589 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.166 -1.520 -2.705 1.00 0.00 H new ATOM 0 HG SER A 15 -4.611 -0.334 -3.567 1.00 0.00 H new ATOM 213 N THR A 16 -4.664 -0.746 0.993 1.00 0.00 N ATOM 214 CA THR A 16 -3.708 -0.318 2.007 1.00 0.00 C ATOM 215 C THR A 16 -2.275 -0.635 1.587 1.00 0.00 C ATOM 216 O THR A 16 -2.045 -1.334 0.598 1.00 0.00 O ATOM 217 CB THR A 16 -3.996 -0.990 3.364 1.00 0.00 C ATOM 218 OG1 THR A 16 -3.140 -0.444 4.374 1.00 0.00 O ATOM 219 CG2 THR A 16 -3.791 -2.496 3.280 1.00 0.00 C ATOM 0 H THR A 16 -4.824 -1.753 0.963 1.00 0.00 H new ATOM 0 HA THR A 16 -3.819 0.761 2.111 1.00 0.00 H new ATOM 0 HB THR A 16 -5.036 -0.795 3.625 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.331 -0.875 5.233 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.001 -2.946 4.250 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.466 -2.914 2.533 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.760 -2.708 2.997 1.00 0.00 H new ATOM 227 N CYS A 17 -1.315 -0.115 2.348 1.00 0.00 N ATOM 228 CA CYS A 17 0.098 -0.338 2.063 1.00 0.00 C ATOM 229 C CYS A 17 0.574 -1.652 2.670 1.00 0.00 C ATOM 230 O CYS A 17 0.540 -1.835 3.887 1.00 0.00 O ATOM 231 CB CYS A 17 0.936 0.822 2.606 1.00 0.00 C ATOM 232 SG CYS A 17 1.396 2.063 1.354 1.00 0.00 S ATOM 0 H CYS A 17 -1.492 0.465 3.168 1.00 0.00 H new ATOM 0 HA CYS A 17 0.222 -0.393 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.379 1.315 3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.845 0.420 3.054 1.00 0.00 H new ATOM 237 N CYS A 18 1.018 -2.567 1.813 1.00 0.00 N ATOM 238 CA CYS A 18 1.502 -3.867 2.261 1.00 0.00 C ATOM 239 C CYS A 18 2.906 -4.141 1.726 1.00 0.00 C ATOM 240 O CYS A 18 3.288 -3.634 0.669 1.00 0.00 O ATOM 241 CB CYS A 18 0.540 -4.972 1.812 1.00 0.00 C ATOM 242 SG CYS A 18 1.174 -6.012 0.474 1.00 0.00 S ATOM 0 H CYS A 18 1.052 -2.431 0.803 1.00 0.00 H new ATOM 0 HA CYS A 18 1.548 -3.857 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.306 -5.604 2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.395 -4.514 1.489 1.00 0.00 H new ATOM 0 HG CYS A 18 0.205 -6.311 -0.340 1.00 0.00 H new ATOM 248 N VAL A 19 3.669 -4.945 2.462 1.00 0.00 N ATOM 249 CA VAL A 19 5.029 -5.287 2.062 1.00 0.00 C ATOM 250 C VAL A 19 5.111 -6.735 1.590 1.00 0.00 C ATOM 251 O VAL A 19 5.097 -7.664 2.398 1.00 0.00 O ATOM 252 CB VAL A 19 6.032 -5.077 3.214 1.00 0.00 C ATOM 253 CG1 VAL A 19 7.412 -4.749 2.667 1.00 0.00 C ATOM 254 CG2 VAL A 19 5.552 -3.981 4.154 1.00 0.00 C ATOM 0 H VAL A 19 3.368 -5.371 3.338 1.00 0.00 H new ATOM 0 HA VAL A 19 5.292 -4.620 1.241 1.00 0.00 H new ATOM 0 HB VAL A 19 6.100 -6.005 3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.106 -4.604 3.495 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.760 -5.571 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.360 -3.837 2.073 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.275 -3.850 4.959 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.450 -3.047 3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.586 -4.260 4.575 1.00 0.00 H new ATOM 264 N MET A 20 5.194 -6.919 0.276 1.00 0.00 N ATOM 265 CA MET A 20 5.274 -8.254 -0.309 1.00 0.00 C ATOM 266 C MET A 20 6.524 -8.988 0.165 1.00 0.00 C ATOM 267 O MET A 20 7.434 -8.385 0.735 1.00 0.00 O ATOM 268 CB MET A 20 5.268 -8.165 -1.835 1.00 0.00 C ATOM 269 CG MET A 20 3.933 -7.728 -2.414 1.00 0.00 C ATOM 270 SD MET A 20 3.650 -8.374 -4.074 1.00 0.00 S ATOM 271 CE MET A 20 4.717 -7.307 -5.038 1.00 0.00 C ATOM 0 H MET A 20 5.208 -6.160 -0.405 1.00 0.00 H new ATOM 0 HA MET A 20 4.401 -8.818 0.020 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.039 -7.463 -2.153 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.533 -9.138 -2.248 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.130 -8.062 -1.757 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.892 -6.639 -2.440 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.652 -7.582 -6.091 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.403 -6.271 -4.914 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.746 -7.418 -4.697 1.00 0.00 H new ATOM 281 N VAL A 21 6.559 -10.296 -0.073 1.00 0.00 N ATOM 282 CA VAL A 21 7.692 -11.121 0.329 1.00 0.00 C ATOM 283 C VAL A 21 8.892 -10.899 -0.587 1.00 0.00 C ATOM 284 O VAL A 21 10.031 -11.175 -0.211 1.00 0.00 O ATOM 285 CB VAL A 21 7.328 -12.619 0.323 1.00 0.00 C ATOM 286 CG1 VAL A 21 8.363 -13.426 1.091 1.00 0.00 C ATOM 287 CG2 VAL A 21 5.938 -12.832 0.904 1.00 0.00 C ATOM 0 H VAL A 21 5.813 -10.808 -0.544 1.00 0.00 H new ATOM 0 HA VAL A 21 7.953 -10.821 1.344 1.00 0.00 H new ATOM 0 HB VAL A 21 7.324 -12.968 -0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.087 -14.480 1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.341 -13.299 0.627 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.404 -13.078 2.123 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.698 -13.895 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.913 -12.466 1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.207 -12.288 0.306 1.00 0.00 H new ATOM 297 N ASP A 22 8.627 -10.398 -1.792 1.00 0.00 N ATOM 298 CA ASP A 22 9.685 -10.137 -2.762 1.00 0.00 C ATOM 299 C ASP A 22 10.758 -9.228 -2.171 1.00 0.00 C ATOM 300 O ASP A 22 11.936 -9.584 -2.136 1.00 0.00 O ATOM 301 CB ASP A 22 9.101 -9.503 -4.026 1.00 0.00 C ATOM 302 CG ASP A 22 8.314 -10.496 -4.860 1.00 0.00 C ATOM 303 OD1 ASP A 22 7.320 -11.049 -4.345 1.00 0.00 O ATOM 304 OD2 ASP A 22 8.694 -10.720 -6.028 1.00 0.00 O ATOM 0 H ASP A 22 7.689 -10.165 -2.118 1.00 0.00 H new ATOM 0 HA ASP A 22 10.147 -11.090 -3.021 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.452 -8.673 -3.746 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.909 -9.087 -4.628 1.00 0.00 H new ATOM 309 N GLY A 23 10.343 -8.053 -1.704 1.00 0.00 N ATOM 310 CA GLY A 23 11.281 -7.113 -1.118 1.00 0.00 C ATOM 311 C GLY A 23 10.984 -5.677 -1.502 1.00 0.00 C ATOM 312 O GLY A 23 11.890 -4.848 -1.583 1.00 0.00 O ATOM 0 H GLY A 23 9.374 -7.736 -1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.254 -7.208 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.292 -7.368 -1.436 1.00 0.00 H new ATOM 316 N SER A 24 9.709 -5.383 -1.740 1.00 0.00 N ATOM 317 CA SER A 24 9.293 -4.038 -2.118 1.00 0.00 C ATOM 318 C SER A 24 7.893 -3.734 -1.594 1.00 0.00 C ATOM 319 O SER A 24 7.200 -4.621 -1.096 1.00 0.00 O ATOM 320 CB SER A 24 9.329 -3.877 -3.639 1.00 0.00 C ATOM 321 OG SER A 24 9.224 -5.134 -4.287 1.00 0.00 O ATOM 0 H SER A 24 8.947 -6.058 -1.678 1.00 0.00 H new ATOM 0 HA SER A 24 9.990 -3.330 -1.670 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.512 -3.230 -3.959 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.257 -3.388 -3.934 1.00 0.00 H new ATOM 0 HG SER A 24 9.248 -5.004 -5.258 1.00 0.00 H new ATOM 327 N TRP A 25 7.486 -2.474 -1.709 1.00 0.00 N ATOM 328 CA TRP A 25 6.169 -2.049 -1.246 1.00 0.00 C ATOM 329 C TRP A 25 5.126 -2.204 -2.347 1.00 0.00 C ATOM 330 O TRP A 25 5.436 -2.077 -3.532 1.00 0.00 O ATOM 331 CB TRP A 25 6.217 -0.595 -0.778 1.00 0.00 C ATOM 332 CG TRP A 25 6.858 -0.424 0.564 1.00 0.00 C ATOM 333 CD1 TRP A 25 8.194 -0.360 0.833 1.00 0.00 C ATOM 334 CD2 TRP A 25 6.186 -0.297 1.822 1.00 0.00 C ATOM 335 NE1 TRP A 25 8.396 -0.202 2.182 1.00 0.00 N ATOM 336 CE2 TRP A 25 7.178 -0.161 2.812 1.00 0.00 C ATOM 337 CE3 TRP A 25 4.843 -0.286 2.208 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.867 -0.014 4.161 1.00 0.00 C ATOM 339 CZ3 TRP A 25 4.536 -0.141 3.547 1.00 0.00 C ATOM 340 CH2 TRP A 25 5.545 -0.006 4.510 1.00 0.00 C ATOM 0 H TRP A 25 8.049 -1.729 -2.119 1.00 0.00 H new ATOM 0 HA TRP A 25 5.884 -2.686 -0.409 1.00 0.00 H new ATOM 0 HB2 TRP A 25 6.764 -0.003 -1.512 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.202 -0.199 -0.741 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.978 -0.424 0.093 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.304 -0.127 2.641 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.059 -0.389 1.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.642 0.090 4.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.501 -0.132 3.857 1.00 0.00 H new ATOM 0 HH2 TRP A 25 5.273 0.107 5.549 1.00 0.00 H new ATOM 351 N GLY A 26 3.889 -2.477 -1.947 1.00 0.00 N ATOM 352 CA GLY A 26 2.816 -2.643 -2.909 1.00 0.00 C ATOM 353 C GLY A 26 1.450 -2.361 -2.312 1.00 0.00 C ATOM 354 O GLY A 26 1.235 -2.565 -1.117 1.00 0.00 O ATOM 0 H GLY A 26 3.610 -2.586 -0.972 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.984 -1.976 -3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.836 -3.661 -3.298 1.00 0.00 H new ATOM 358 N CYS A 27 0.526 -1.894 -3.145 1.00 0.00 N ATOM 359 CA CYS A 27 -0.826 -1.586 -2.692 1.00 0.00 C ATOM 360 C CYS A 27 -1.703 -2.833 -2.724 1.00 0.00 C ATOM 361 O CYS A 27 -2.014 -3.358 -3.794 1.00 0.00 O ATOM 362 CB CYS A 27 -1.445 -0.492 -3.565 1.00 0.00 C ATOM 363 SG CYS A 27 -0.649 1.138 -3.393 1.00 0.00 S ATOM 0 H CYS A 27 0.688 -1.721 -4.137 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.766 -1.228 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.392 -0.802 -4.609 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.501 -0.397 -3.314 1.00 0.00 H new ATOM 368 N CYS A 28 -2.095 -3.304 -1.545 1.00 0.00 N ATOM 369 CA CYS A 28 -2.935 -4.493 -1.438 1.00 0.00 C ATOM 370 C CYS A 28 -4.240 -4.173 -0.710 1.00 0.00 C ATOM 371 O CYS A 28 -4.236 -3.467 0.298 1.00 0.00 O ATOM 372 CB CYS A 28 -2.185 -5.606 -0.703 1.00 0.00 C ATOM 373 SG CYS A 28 -1.386 -6.804 -1.796 1.00 0.00 S ATOM 0 H CYS A 28 -1.845 -2.882 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.176 -4.831 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.429 -5.156 -0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.884 -6.133 -0.053 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.794 -7.715 -1.082 1.00 0.00 H new ATOM 379 N PRO A 29 -5.377 -4.688 -1.215 1.00 0.00 N ATOM 380 CA PRO A 29 -6.692 -4.448 -0.607 1.00 0.00 C ATOM 381 C PRO A 29 -6.720 -4.794 0.878 1.00 0.00 C ATOM 382 O PRO A 29 -5.969 -5.653 1.341 1.00 0.00 O ATOM 383 CB PRO A 29 -7.622 -5.379 -1.386 1.00 0.00 C ATOM 384 CG PRO A 29 -6.950 -5.578 -2.699 1.00 0.00 C ATOM 385 CD PRO A 29 -5.473 -5.539 -2.417 1.00 0.00 C ATOM 0 HA PRO A 29 -6.975 -3.397 -0.660 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.760 -6.326 -0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.610 -4.937 -1.511 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.237 -6.530 -3.144 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.233 -4.797 -3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.072 -6.536 -2.236 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.915 -5.118 -3.253 1.00 0.00 H new ATOM 393 N MET A 30 -7.596 -4.120 1.617 1.00 0.00 N ATOM 394 CA MET A 30 -7.732 -4.354 3.050 1.00 0.00 C ATOM 395 C MET A 30 -9.148 -4.821 3.389 1.00 0.00 C ATOM 396 O MET A 30 -10.109 -4.068 3.230 1.00 0.00 O ATOM 397 CB MET A 30 -7.402 -3.080 3.831 1.00 0.00 C ATOM 398 CG MET A 30 -7.804 -1.802 3.111 1.00 0.00 C ATOM 399 SD MET A 30 -8.040 -0.414 4.238 1.00 0.00 S ATOM 400 CE MET A 30 -7.251 0.908 3.322 1.00 0.00 C ATOM 0 H MET A 30 -8.223 -3.406 1.246 1.00 0.00 H new ATOM 0 HA MET A 30 -7.029 -5.137 3.335 1.00 0.00 H new ATOM 0 HB2 MET A 30 -7.905 -3.116 4.797 1.00 0.00 H new ATOM 0 HB3 MET A 30 -6.331 -3.053 4.030 1.00 0.00 H new ATOM 0 HG2 MET A 30 -7.037 -1.545 2.380 1.00 0.00 H new ATOM 0 HG3 MET A 30 -8.727 -1.976 2.557 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.270 1.112 3.750 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.137 0.611 2.279 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.865 1.807 3.378 1.00 0.00 H new ATOM 410 N PRO A 31 -9.297 -6.076 3.858 1.00 0.00 N ATOM 411 CA PRO A 31 -10.606 -6.637 4.213 1.00 0.00 C ATOM 412 C PRO A 31 -11.395 -5.726 5.148 1.00 0.00 C ATOM 413 O PRO A 31 -11.061 -5.588 6.325 1.00 0.00 O ATOM 414 CB PRO A 31 -10.250 -7.947 4.917 1.00 0.00 C ATOM 415 CG PRO A 31 -8.932 -8.335 4.345 1.00 0.00 C ATOM 416 CD PRO A 31 -8.205 -7.047 4.074 1.00 0.00 C ATOM 0 HA PRO A 31 -11.244 -6.766 3.339 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -10.189 -7.813 5.997 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -11.003 -8.713 4.733 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.373 -8.960 5.041 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.058 -8.912 3.429 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.571 -6.759 4.913 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.559 -7.126 3.199 1.00 0.00 H new ATOM 424 N GLN A 32 -12.444 -5.106 4.614 1.00 0.00 N ATOM 425 CA GLN A 32 -13.284 -4.205 5.396 1.00 0.00 C ATOM 426 C GLN A 32 -14.408 -4.971 6.087 1.00 0.00 C ATOM 427 O GLN A 32 -14.715 -4.644 7.253 1.00 0.00 O ATOM 428 CB GLN A 32 -13.870 -3.114 4.498 1.00 0.00 C ATOM 429 CG GLN A 32 -14.604 -2.024 5.262 1.00 0.00 C ATOM 430 CD GLN A 32 -13.833 -0.719 5.302 1.00 0.00 C ATOM 431 OE1 GLN A 32 -12.610 -0.712 5.439 1.00 0.00 O ATOM 432 NE2 GLN A 32 -14.548 0.394 5.183 1.00 0.00 N ATOM 0 H GLN A 32 -12.732 -5.212 3.641 1.00 0.00 H new ATOM 0 HA GLN A 32 -12.662 -3.741 6.162 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -13.065 -2.661 3.919 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -14.556 -3.572 3.786 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -15.576 -1.853 4.800 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -14.791 -2.363 6.281 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -15.560 0.340 5.071 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -14.085 1.302 5.203 1.00 0.00 H new TER 441 GLN A 32