USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 11 CYS SG : rot 100:sc= 0.29 USER MOD Set 1.2: A 13 MET CE :methyl 146:sc= -0.912 (180deg=-4.57!) USER MOD Set 1.3: A 14 CYS SG : rot -67:sc= -0.129 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.67 K(o=-2.5,f=-0.5) USER MOD Set 1.5: A 34 CYS SG : rot 143:sc= -0.035 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.114 K(o=-0.11,f=-0.76) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 25:sc= -0.582 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.259 3.559 -4.724 1.00 0.00 N ATOM 103 CA ARG A 9 -2.695 4.235 -3.507 1.00 0.00 C ATOM 104 C ARG A 9 -3.735 3.401 -2.764 1.00 0.00 C ATOM 105 O ARG A 9 -4.387 3.884 -1.839 1.00 0.00 O ATOM 106 CB ARG A 9 -3.273 5.610 -3.843 1.00 0.00 C ATOM 107 CG ARG A 9 -3.089 6.636 -2.735 1.00 0.00 C ATOM 108 CD ARG A 9 -1.639 7.081 -2.625 1.00 0.00 C ATOM 109 NE ARG A 9 -1.518 8.394 -1.997 1.00 0.00 N ATOM 110 CZ ARG A 9 -1.770 8.622 -0.713 1.00 0.00 C ATOM 111 NH1 ARG A 9 -2.157 7.628 0.076 1.00 0.00 N ATOM 112 NH2 ARG A 9 -1.635 9.844 -0.215 1.00 0.00 N ATOM 0 HA ARG A 9 -1.827 4.361 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.800 5.981 -4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.337 5.505 -4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.723 7.501 -2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.413 6.210 -1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.077 6.348 -2.045 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.192 7.111 -3.619 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.224 9.180 -2.577 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.261 6.687 -0.303 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.350 7.805 1.062 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.337 10.611 -0.818 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.829 10.017 0.771 1.00 0.00 H new ATOM 126 N SER A 10 -3.885 2.146 -3.177 1.00 0.00 N ATOM 127 CA SER A 10 -4.848 1.247 -2.554 1.00 0.00 C ATOM 128 C SER A 10 -4.402 -0.206 -2.689 1.00 0.00 C ATOM 129 O SER A 10 -3.430 -0.507 -3.383 1.00 0.00 O ATOM 130 CB SER A 10 -6.230 1.429 -3.185 1.00 0.00 C ATOM 131 OG SER A 10 -6.125 1.719 -4.568 1.00 0.00 O ATOM 0 H SER A 10 -3.352 1.730 -3.940 1.00 0.00 H new ATOM 0 HA SER A 10 -4.905 1.494 -1.494 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.820 0.523 -3.044 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.760 2.236 -2.680 1.00 0.00 H new ATOM 0 HG SER A 10 -7.022 1.829 -4.948 1.00 0.00 H new ATOM 137 N CYS A 11 -5.119 -1.103 -2.022 1.00 0.00 N ATOM 138 CA CYS A 11 -4.799 -2.525 -2.065 1.00 0.00 C ATOM 139 C CYS A 11 -5.830 -3.289 -2.890 1.00 0.00 C ATOM 140 O CYS A 11 -6.857 -3.740 -2.383 1.00 0.00 O ATOM 141 CB CYS A 11 -4.735 -3.099 -0.649 1.00 0.00 C ATOM 142 SG CYS A 11 -3.800 -4.656 -0.519 1.00 0.00 S ATOM 0 H CYS A 11 -5.927 -0.870 -1.444 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.824 -2.638 -2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.282 -2.359 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.751 -3.267 -0.290 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.604 -4.408 -0.073 1.00 0.00 H new ATOM 147 N PRO A 12 -5.551 -3.441 -4.193 1.00 0.00 N ATOM 148 CA PRO A 12 -6.441 -4.151 -5.117 1.00 0.00 C ATOM 149 C PRO A 12 -6.475 -5.652 -4.849 1.00 0.00 C ATOM 150 O PRO A 12 -7.273 -6.379 -5.440 1.00 0.00 O ATOM 151 CB PRO A 12 -5.829 -3.866 -6.490 1.00 0.00 C ATOM 152 CG PRO A 12 -4.390 -3.594 -6.215 1.00 0.00 C ATOM 153 CD PRO A 12 -4.345 -2.929 -4.866 1.00 0.00 C ATOM 0 HA PRO A 12 -7.476 -3.821 -5.021 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.950 -4.716 -7.161 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.309 -3.012 -6.968 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.811 -4.518 -6.214 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.961 -2.950 -6.982 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.439 -3.190 -4.320 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.364 -1.843 -4.953 1.00 0.00 H new ATOM 161 N MET A 13 -5.603 -6.109 -3.956 1.00 0.00 N ATOM 162 CA MET A 13 -5.535 -7.524 -3.610 1.00 0.00 C ATOM 163 C MET A 13 -6.707 -7.923 -2.718 1.00 0.00 C ATOM 164 O MET A 13 -7.258 -9.015 -2.852 1.00 0.00 O ATOM 165 CB MET A 13 -4.214 -7.836 -2.905 1.00 0.00 C ATOM 166 CG MET A 13 -3.130 -8.343 -3.844 1.00 0.00 C ATOM 167 SD MET A 13 -2.031 -7.030 -4.410 1.00 0.00 S ATOM 168 CE MET A 13 -1.029 -6.772 -2.948 1.00 0.00 C ATOM 0 H MET A 13 -4.934 -5.520 -3.459 1.00 0.00 H new ATOM 0 HA MET A 13 -5.591 -8.101 -4.533 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.858 -6.936 -2.404 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.392 -8.583 -2.131 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.544 -9.108 -3.336 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.596 -8.819 -4.707 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.015 -6.505 -3.245 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.456 -5.966 -2.352 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.005 -7.687 -2.357 1.00 0.00 H new ATOM 178 N CYS A 14 -7.081 -7.030 -1.808 1.00 0.00 N ATOM 179 CA CYS A 14 -8.186 -7.289 -0.893 1.00 0.00 C ATOM 180 C CYS A 14 -9.258 -6.210 -1.016 1.00 0.00 C ATOM 181 O CYS A 14 -10.241 -6.210 -0.275 1.00 0.00 O ATOM 182 CB CYS A 14 -7.678 -7.355 0.549 1.00 0.00 C ATOM 183 SG CYS A 14 -7.015 -5.779 1.177 1.00 0.00 S ATOM 0 H CYS A 14 -6.635 -6.121 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.628 -8.249 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.494 -7.677 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.900 -8.116 0.614 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.921 -5.483 0.539 1.00 0.00 H new ATOM 188 N GLN A 15 -9.062 -5.292 -1.958 1.00 0.00 N ATOM 189 CA GLN A 15 -10.011 -4.208 -2.177 1.00 0.00 C ATOM 190 C GLN A 15 -10.094 -3.300 -0.954 1.00 0.00 C ATOM 191 O GLN A 15 -11.180 -3.022 -0.447 1.00 0.00 O ATOM 192 CB GLN A 15 -11.395 -4.771 -2.504 1.00 0.00 C ATOM 193 CG GLN A 15 -12.156 -3.956 -3.535 1.00 0.00 C ATOM 194 CD GLN A 15 -12.765 -4.815 -4.626 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.090 -5.982 -4.404 1.00 0.00 O ATOM 196 NE2 GLN A 15 -12.922 -4.242 -5.813 1.00 0.00 N ATOM 0 H GLN A 15 -8.255 -5.278 -2.581 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.658 -3.617 -3.022 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.285 -5.792 -2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -11.983 -4.822 -1.588 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -12.946 -3.394 -3.037 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.482 -3.227 -3.986 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.639 -3.272 -5.953 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -13.326 -4.772 -6.586 1.00 0.00 H new ATOM 205 N LYS A 16 -8.938 -2.843 -0.484 1.00 0.00 N ATOM 206 CA LYS A 16 -8.879 -1.966 0.679 1.00 0.00 C ATOM 207 C LYS A 16 -8.264 -0.618 0.315 1.00 0.00 C ATOM 208 O LYS A 16 -7.305 -0.552 -0.454 1.00 0.00 O ATOM 209 CB LYS A 16 -8.067 -2.623 1.798 1.00 0.00 C ATOM 210 CG LYS A 16 -7.739 -1.682 2.944 1.00 0.00 C ATOM 211 CD LYS A 16 -7.594 -2.433 4.258 1.00 0.00 C ATOM 212 CE LYS A 16 -7.864 -1.528 5.449 1.00 0.00 C ATOM 213 NZ LYS A 16 -7.777 -2.268 6.739 1.00 0.00 N ATOM 0 H LYS A 16 -8.030 -3.066 -0.891 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.898 -1.798 1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.624 -3.476 2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.138 -3.012 1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.814 -1.149 2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.525 -0.932 3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.286 -3.275 4.275 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.588 -2.845 4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.146 -0.708 5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.855 -1.084 5.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.967 -1.616 7.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.479 -3.035 6.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.824 -2.670 6.845 1.00 0.00 H new ATOM 227 N GLU A 17 -8.821 0.452 0.872 1.00 0.00 N ATOM 228 CA GLU A 17 -8.326 1.797 0.605 1.00 0.00 C ATOM 229 C GLU A 17 -7.354 2.245 1.693 1.00 0.00 C ATOM 230 O GLU A 17 -7.619 2.078 2.884 1.00 0.00 O ATOM 231 CB GLU A 17 -9.491 2.784 0.508 1.00 0.00 C ATOM 232 CG GLU A 17 -9.966 3.028 -0.914 1.00 0.00 C ATOM 233 CD GLU A 17 -9.875 4.487 -1.318 1.00 0.00 C ATOM 234 OE1 GLU A 17 -8.810 5.099 -1.096 1.00 0.00 O ATOM 235 OE2 GLU A 17 -10.871 5.015 -1.856 1.00 0.00 O ATOM 0 H GLU A 17 -9.615 0.414 1.511 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.795 1.779 -0.347 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.325 2.408 1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.189 3.734 0.949 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.369 2.427 -1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.998 2.692 -1.011 1.00 0.00 H new ATOM 242 N PHE A 18 -6.229 2.815 1.274 1.00 0.00 N ATOM 243 CA PHE A 18 -5.217 3.286 2.212 1.00 0.00 C ATOM 244 C PHE A 18 -5.536 4.698 2.693 1.00 0.00 C ATOM 245 O PHE A 18 -5.873 5.575 1.898 1.00 0.00 O ATOM 246 CB PHE A 18 -3.833 3.259 1.559 1.00 0.00 C ATOM 247 CG PHE A 18 -3.339 1.872 1.260 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.410 0.875 2.220 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.804 1.565 0.018 1.00 0.00 C ATOM 250 CE1 PHE A 18 -2.954 -0.401 1.947 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.348 0.290 -0.259 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.424 -0.694 0.707 1.00 0.00 C ATOM 0 H PHE A 18 -5.995 2.962 0.292 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.218 2.618 3.073 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.866 3.832 0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.120 3.756 2.216 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.826 1.097 3.192 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.743 2.331 -0.741 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.013 -1.169 2.704 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.933 0.063 -1.230 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.069 -1.691 0.492 1.00 0.00 H new ATOM 262 N ALA A 19 -5.428 4.910 4.001 1.00 0.00 N ATOM 263 CA ALA A 19 -5.705 6.215 4.589 1.00 0.00 C ATOM 264 C ALA A 19 -4.743 7.271 4.056 1.00 0.00 C ATOM 265 O ALA A 19 -3.671 6.963 3.534 1.00 0.00 O ATOM 266 CB ALA A 19 -5.619 6.139 6.106 1.00 0.00 C ATOM 0 H ALA A 19 -5.151 4.195 4.673 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.717 6.506 4.307 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.828 7.120 6.532 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.349 5.420 6.476 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.618 5.822 6.398 1.00 0.00 H new ATOM 272 N PRO A 20 -5.135 8.548 4.186 1.00 0.00 N ATOM 273 CA PRO A 20 -4.321 9.676 3.722 1.00 0.00 C ATOM 274 C PRO A 20 -3.066 9.872 4.565 1.00 0.00 C ATOM 275 O PRO A 20 -2.085 10.457 4.108 1.00 0.00 O ATOM 276 CB PRO A 20 -5.260 10.875 3.873 1.00 0.00 C ATOM 277 CG PRO A 20 -6.219 10.474 4.940 1.00 0.00 C ATOM 278 CD PRO A 20 -6.400 8.989 4.796 1.00 0.00 C ATOM 0 HA PRO A 20 -3.958 9.526 2.705 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.711 11.775 4.152 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.777 11.093 2.938 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.832 10.726 5.927 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.169 10.996 4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.570 8.510 5.760 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.256 8.748 4.165 1.00 0.00 H new ATOM 286 N ARG A 21 -3.105 9.378 5.799 1.00 0.00 N ATOM 287 CA ARG A 21 -1.971 9.499 6.706 1.00 0.00 C ATOM 288 C ARG A 21 -0.901 8.459 6.383 1.00 0.00 C ATOM 289 O ARG A 21 0.281 8.660 6.665 1.00 0.00 O ATOM 290 CB ARG A 21 -2.431 9.339 8.157 1.00 0.00 C ATOM 291 CG ARG A 21 -1.292 9.107 9.135 1.00 0.00 C ATOM 292 CD ARG A 21 -1.679 9.515 10.548 1.00 0.00 C ATOM 293 NE ARG A 21 -1.415 10.929 10.801 1.00 0.00 N ATOM 294 CZ ARG A 21 -0.196 11.434 10.950 1.00 0.00 C ATOM 295 NH1 ARG A 21 0.867 10.645 10.869 1.00 0.00 N ATOM 296 NH2 ARG A 21 -0.036 12.732 11.177 1.00 0.00 N ATOM 0 H ARG A 21 -3.910 8.890 6.193 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.539 10.491 6.576 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.979 10.233 8.456 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.127 8.503 8.218 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.010 8.054 9.124 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.417 9.675 8.818 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.738 9.310 10.708 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.125 8.909 11.265 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.211 11.564 10.867 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.749 9.647 10.692 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.802 11.036 10.984 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.850 13.343 11.237 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.901 13.118 11.291 1.00 0.00 H new ATOM 310 N LEU A 22 -1.325 7.347 5.792 1.00 0.00 N ATOM 311 CA LEU A 22 -0.404 6.275 5.429 1.00 0.00 C ATOM 312 C LEU A 22 0.689 6.787 4.497 1.00 0.00 C ATOM 313 O LEU A 22 0.445 7.647 3.650 1.00 0.00 O ATOM 314 CB LEU A 22 -1.164 5.128 4.763 1.00 0.00 C ATOM 315 CG LEU A 22 -1.922 4.189 5.701 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.663 3.124 4.908 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.966 3.545 6.696 1.00 0.00 C ATOM 0 H LEU A 22 -2.300 7.164 5.554 1.00 0.00 H new ATOM 0 HA LEU A 22 0.067 5.909 6.342 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.875 5.553 4.055 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.454 4.536 4.185 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.655 4.775 6.256 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.196 2.465 5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.375 3.601 4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.949 2.541 4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.522 2.880 7.356 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.211 2.973 6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.480 4.321 7.288 1.00 0.00 H new ATOM 329 N THR A 23 1.894 6.251 4.657 1.00 0.00 N ATOM 330 CA THR A 23 3.026 6.653 3.829 1.00 0.00 C ATOM 331 C THR A 23 3.410 5.548 2.851 1.00 0.00 C ATOM 332 O THR A 23 2.892 4.435 2.925 1.00 0.00 O ATOM 333 CB THR A 23 4.251 7.013 4.688 1.00 0.00 C ATOM 334 OG1 THR A 23 4.417 6.049 5.734 1.00 0.00 O ATOM 335 CG2 THR A 23 4.101 8.402 5.291 1.00 0.00 C ATOM 0 H THR A 23 2.112 5.537 5.352 1.00 0.00 H new ATOM 0 HA THR A 23 2.713 7.536 3.271 1.00 0.00 H new ATOM 0 HB THR A 23 5.131 7.006 4.045 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.001 5.202 5.468 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.979 8.634 5.894 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.005 9.137 4.492 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.211 8.431 5.920 1.00 0.00 H new ATOM 343 N GLN A 24 4.322 5.864 1.937 1.00 0.00 N ATOM 344 CA GLN A 24 4.777 4.897 0.946 1.00 0.00 C ATOM 345 C GLN A 24 5.293 3.630 1.619 1.00 0.00 C ATOM 346 O GLN A 24 5.075 2.520 1.128 1.00 0.00 O ATOM 347 CB GLN A 24 5.873 5.508 0.071 1.00 0.00 C ATOM 348 CG GLN A 24 7.105 5.938 0.852 1.00 0.00 C ATOM 349 CD GLN A 24 8.102 6.695 -0.002 1.00 0.00 C ATOM 350 OE1 GLN A 24 8.078 7.925 -0.061 1.00 0.00 O ATOM 351 NE2 GLN A 24 8.987 5.964 -0.669 1.00 0.00 N ATOM 0 H GLN A 24 4.760 6.782 1.863 1.00 0.00 H new ATOM 0 HA GLN A 24 3.927 4.632 0.317 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.168 4.782 -0.687 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.467 6.372 -0.456 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.799 6.565 1.689 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.589 5.057 1.274 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.971 4.947 -0.591 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.683 6.419 -1.259 1.00 0.00 H new ATOM 360 N LEU A 25 5.980 3.800 2.743 1.00 0.00 N ATOM 361 CA LEU A 25 6.529 2.669 3.483 1.00 0.00 C ATOM 362 C LEU A 25 5.414 1.825 4.093 1.00 0.00 C ATOM 363 O LEU A 25 5.513 0.600 4.154 1.00 0.00 O ATOM 364 CB LEU A 25 7.471 3.163 4.582 1.00 0.00 C ATOM 365 CG LEU A 25 6.803 3.801 5.802 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.527 2.754 6.869 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.672 4.918 6.361 1.00 0.00 C ATOM 0 H LEU A 25 6.170 4.710 3.162 1.00 0.00 H new ATOM 0 HA LEU A 25 7.090 2.047 2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.074 2.321 4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.156 3.890 4.146 1.00 0.00 H new ATOM 0 HG LEU A 25 5.851 4.229 5.488 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.052 3.227 7.729 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.865 1.988 6.465 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.466 2.295 7.180 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.182 5.361 7.228 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.639 4.512 6.658 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.818 5.682 5.597 1.00 0.00 H new ATOM 379 N ASP A 26 4.355 2.490 4.543 1.00 0.00 N ATOM 380 CA ASP A 26 3.220 1.801 5.146 1.00 0.00 C ATOM 381 C ASP A 26 2.485 0.955 4.110 1.00 0.00 C ATOM 382 O ASP A 26 2.143 -0.199 4.366 1.00 0.00 O ATOM 383 CB ASP A 26 2.257 2.811 5.773 1.00 0.00 C ATOM 384 CG ASP A 26 2.765 3.349 7.096 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.878 3.916 7.120 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.049 3.204 8.109 1.00 0.00 O ATOM 0 H ASP A 26 4.259 3.505 4.502 1.00 0.00 H new ATOM 0 HA ASP A 26 3.600 1.141 5.925 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.103 3.640 5.082 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.287 2.338 5.925 1.00 0.00 H new ATOM 391 N VAL A 27 2.245 1.538 2.940 1.00 0.00 N ATOM 392 CA VAL A 27 1.552 0.838 1.865 1.00 0.00 C ATOM 393 C VAL A 27 2.247 -0.475 1.525 1.00 0.00 C ATOM 394 O VAL A 27 1.605 -1.520 1.420 1.00 0.00 O ATOM 395 CB VAL A 27 1.467 1.705 0.595 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.776 0.942 -0.527 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.743 3.010 0.887 1.00 0.00 C ATOM 0 H VAL A 27 2.520 2.493 2.712 1.00 0.00 H new ATOM 0 HA VAL A 27 0.544 0.629 2.222 1.00 0.00 H new ATOM 0 HB VAL A 27 2.480 1.943 0.271 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.725 1.570 -1.416 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.341 0.038 -0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.233 0.671 -0.215 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.693 3.609 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.267 2.795 1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.284 3.562 1.656 1.00 0.00 H new ATOM 407 N ASP A 28 3.564 -0.415 1.356 1.00 0.00 N ATOM 408 CA ASP A 28 4.348 -1.600 1.031 1.00 0.00 C ATOM 409 C ASP A 28 4.216 -2.656 2.124 1.00 0.00 C ATOM 410 O ASP A 28 4.220 -3.855 1.846 1.00 0.00 O ATOM 411 CB ASP A 28 5.818 -1.229 0.837 1.00 0.00 C ATOM 412 CG ASP A 28 6.159 -0.944 -0.612 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.273 -1.911 -1.394 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.312 0.244 -0.964 1.00 0.00 O ATOM 0 H ASP A 28 4.110 0.442 1.439 1.00 0.00 H new ATOM 0 HA ASP A 28 3.962 -2.016 0.101 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.051 -0.352 1.441 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.446 -2.042 1.201 1.00 0.00 H new ATOM 419 N SER A 29 4.102 -2.202 3.367 1.00 0.00 N ATOM 420 CA SER A 29 3.974 -3.107 4.503 1.00 0.00 C ATOM 421 C SER A 29 2.762 -4.018 4.340 1.00 0.00 C ATOM 422 O SER A 29 2.870 -5.241 4.440 1.00 0.00 O ATOM 423 CB SER A 29 3.857 -2.313 5.806 1.00 0.00 C ATOM 424 OG SER A 29 4.398 -3.039 6.896 1.00 0.00 O ATOM 0 H SER A 29 4.096 -1.212 3.614 1.00 0.00 H new ATOM 0 HA SER A 29 4.870 -3.727 4.543 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.379 -1.362 5.704 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.810 -2.083 6.002 1.00 0.00 H new ATOM 0 HG SER A 29 4.313 -2.510 7.716 1.00 0.00 H new ATOM 430 N HIS A 30 1.606 -3.413 4.086 1.00 0.00 N ATOM 431 CA HIS A 30 0.370 -4.168 3.906 1.00 0.00 C ATOM 432 C HIS A 30 0.417 -4.989 2.621 1.00 0.00 C ATOM 433 O HIS A 30 -0.081 -6.115 2.573 1.00 0.00 O ATOM 434 CB HIS A 30 -0.831 -3.223 3.878 1.00 0.00 C ATOM 435 CG HIS A 30 -2.148 -3.930 3.787 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.108 -3.861 4.774 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.662 -4.724 2.819 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.156 -4.582 4.417 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.911 -5.116 3.233 1.00 0.00 N ATOM 0 H HIS A 30 1.499 -2.402 4.000 1.00 0.00 H new ATOM 0 HA HIS A 30 0.265 -4.851 4.749 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.820 -2.608 4.778 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.731 -2.547 3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.179 -4.998 1.893 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.059 -4.713 4.994 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.546 -5.721 2.712 1.00 0.00 H new ATOM 447 N LEU A 31 1.018 -4.419 1.582 1.00 0.00 N ATOM 448 CA LEU A 31 1.129 -5.098 0.296 1.00 0.00 C ATOM 449 C LEU A 31 1.884 -6.415 0.438 1.00 0.00 C ATOM 450 O LEU A 31 1.705 -7.335 -0.359 1.00 0.00 O ATOM 451 CB LEU A 31 1.837 -4.198 -0.718 1.00 0.00 C ATOM 452 CG LEU A 31 1.009 -3.045 -1.286 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.863 -2.165 -2.185 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.197 -3.577 -2.046 1.00 0.00 C ATOM 0 H LEU A 31 1.436 -3.489 1.605 1.00 0.00 H new ATOM 0 HA LEU A 31 0.122 -5.315 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.726 -3.782 -0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.178 -4.817 -1.548 1.00 0.00 H new ATOM 0 HG LEU A 31 0.650 -2.438 -0.455 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.256 -1.350 -2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.693 -1.754 -1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.254 -2.759 -3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.774 -2.742 -2.443 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.140 -4.208 -2.868 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.822 -4.163 -1.372 1.00 0.00 H new ATOM 466 N ALA A 32 2.729 -6.499 1.462 1.00 0.00 N ATOM 467 CA ALA A 32 3.510 -7.704 1.712 1.00 0.00 C ATOM 468 C ALA A 32 2.691 -8.739 2.477 1.00 0.00 C ATOM 469 O ALA A 32 2.655 -9.912 2.107 1.00 0.00 O ATOM 470 CB ALA A 32 4.779 -7.363 2.477 1.00 0.00 C ATOM 0 H ALA A 32 2.889 -5.746 2.131 1.00 0.00 H new ATOM 0 HA ALA A 32 3.785 -8.135 0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.352 -8.273 2.656 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.380 -6.666 1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.517 -6.906 3.431 1.00 0.00 H new ATOM 476 N GLN A 33 2.034 -8.296 3.543 1.00 0.00 N ATOM 477 CA GLN A 33 1.217 -9.185 4.361 1.00 0.00 C ATOM 478 C GLN A 33 -0.015 -9.652 3.593 1.00 0.00 C ATOM 479 O GLN A 33 -0.503 -10.752 3.849 1.00 0.00 O ATOM 480 CB GLN A 33 0.791 -8.479 5.650 1.00 0.00 C ATOM 481 CG GLN A 33 1.959 -8.028 6.511 1.00 0.00 C ATOM 482 CD GLN A 33 1.521 -7.527 7.873 1.00 0.00 C ATOM 483 OE1 GLN A 33 0.887 -8.253 8.640 1.00 0.00 O ATOM 484 NE2 GLN A 33 1.857 -6.280 8.182 1.00 0.00 N ATOM 0 H GLN A 33 2.051 -7.327 3.861 1.00 0.00 H new ATOM 0 HA GLN A 33 1.818 -10.058 4.615 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.182 -7.612 5.395 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.160 -9.152 6.231 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.653 -8.859 6.640 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.502 -7.237 5.994 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.383 -5.714 7.516 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.589 -5.889 9.085 1.00 0.00 H new ATOM 493 N CYS A 34 -0.484 -8.818 2.676 1.00 0.00 N ATOM 494 CA CYS A 34 -1.653 -9.159 1.883 1.00 0.00 C ATOM 495 C CYS A 34 -1.254 -10.244 0.881 1.00 0.00 C ATOM 496 O CYS A 34 -1.956 -11.236 0.678 1.00 0.00 O ATOM 497 CB CYS A 34 -2.243 -7.929 1.188 1.00 0.00 C ATOM 498 SG CYS A 34 -4.049 -8.136 0.978 1.00 0.00 S ATOM 0 H CYS A 34 -0.076 -7.907 2.465 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.440 -9.539 2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.037 -7.035 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.769 -7.788 0.217 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.641 -6.992 1.156 1.00 0.00 H new ATOM 503 N LEU A 35 -0.103 -10.032 0.253 1.00 0.00 N ATOM 504 CA LEU A 35 0.415 -10.975 -0.732 1.00 0.00 C ATOM 505 C LEU A 35 0.679 -12.337 -0.098 1.00 0.00 C ATOM 506 O LEU A 35 0.368 -13.374 -0.679 1.00 0.00 O ATOM 507 CB LEU A 35 1.702 -10.433 -1.358 1.00 0.00 C ATOM 508 CG LEU A 35 1.523 -9.456 -2.521 1.00 0.00 C ATOM 509 CD1 LEU A 35 2.866 -8.884 -2.948 1.00 0.00 C ATOM 510 CD2 LEU A 35 0.835 -10.142 -3.693 1.00 0.00 C ATOM 0 H LEU A 35 0.489 -9.216 0.408 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.338 -11.098 -1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.280 -9.937 -0.579 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.296 -11.277 -1.707 1.00 0.00 H new ATOM 0 HG LEU A 35 0.891 -8.633 -2.186 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.719 -8.191 -3.776 1.00 0.00 H new ATOM 0 HD12 LEU A 35 3.320 -8.356 -2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.523 -9.694 -3.265 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.716 -9.432 -4.511 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.441 -10.984 -4.028 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.145 -10.502 -3.380 1.00 0.00 H new