USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 184 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 15 CYS SG : rot -172:sc= 0.0227 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= -0.46 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -0.815 F(o=-3!,f=-2.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.19 K(o=-2.4,f=-3) USER MOD Single : A 12 THR OG1 : rot -17:sc= 0.384 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -110:sc=-0.00649 (180deg=-0.334) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc=-0.00138 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 33 ASN : amide:sc= 0.428 X(o=0.43,f=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.940 8.624 -9.139 1.00 0.00 N ATOM 128 CA THR A 12 -7.692 7.439 -8.747 1.00 0.00 C ATOM 129 C THR A 12 -6.909 6.166 -9.047 1.00 0.00 C ATOM 130 O THR A 12 -6.728 5.796 -10.207 1.00 0.00 O ATOM 131 CB THR A 12 -9.052 7.374 -9.469 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.913 7.834 -10.818 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.090 8.216 -8.744 1.00 0.00 C ATOM 0 HA THR A 12 -7.861 7.513 -7.673 1.00 0.00 H new ATOM 0 HB THR A 12 -9.388 6.337 -9.473 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.075 8.334 -10.908 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.042 8.155 -9.272 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.215 7.844 -7.727 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.759 9.254 -8.712 1.00 0.00 H new ATOM 141 N TRP A 13 -6.447 5.500 -7.995 1.00 0.00 N ATOM 142 CA TRP A 13 -5.683 4.267 -8.146 1.00 0.00 C ATOM 143 C TRP A 13 -6.420 3.090 -7.518 1.00 0.00 C ATOM 144 O TRP A 13 -6.110 2.675 -6.401 1.00 0.00 O ATOM 145 CB TRP A 13 -4.300 4.418 -7.510 1.00 0.00 C ATOM 146 CG TRP A 13 -3.653 5.738 -7.803 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.298 6.696 -6.896 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.285 6.245 -9.090 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.732 7.768 -7.542 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.712 7.516 -8.888 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.382 5.749 -10.392 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.240 8.295 -9.942 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.914 6.523 -11.437 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.348 7.784 -11.207 1.00 0.00 C ATOM 0 H TRP A 13 -6.588 5.793 -7.028 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.565 4.070 -9.212 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.389 4.297 -6.430 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.654 3.617 -7.868 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.441 6.621 -5.828 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.383 8.614 -7.092 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.815 4.778 -10.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.804 9.268 -9.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.986 6.150 -12.448 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.990 8.364 -12.045 1.00 0.00 H new ATOM 165 N LYS A 14 -7.397 2.554 -8.242 1.00 0.00 N ATOM 166 CA LYS A 14 -8.177 1.422 -7.756 1.00 0.00 C ATOM 167 C LYS A 14 -7.843 0.155 -8.537 1.00 0.00 C ATOM 168 O LYS A 14 -7.302 0.219 -9.641 1.00 0.00 O ATOM 169 CB LYS A 14 -9.674 1.723 -7.867 1.00 0.00 C ATOM 170 CG LYS A 14 -10.205 1.645 -9.288 1.00 0.00 C ATOM 171 CD LYS A 14 -10.037 2.966 -10.019 1.00 0.00 C ATOM 172 CE LYS A 14 -10.988 3.074 -11.202 1.00 0.00 C ATOM 173 NZ LYS A 14 -10.937 4.421 -11.834 1.00 0.00 N ATOM 0 H LYS A 14 -7.667 2.886 -9.168 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.922 1.260 -6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.225 1.020 -7.243 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.866 2.720 -7.470 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.681 0.859 -9.831 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.260 1.370 -9.269 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.218 3.790 -9.329 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.009 3.062 -10.368 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.734 2.316 -11.943 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.005 2.867 -10.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.599 4.454 -12.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.204 5.143 -11.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.972 4.609 -12.174 1.00 0.00 H new ATOM 187 N CYS A 15 -8.169 -0.995 -7.957 1.00 0.00 N ATOM 188 CA CYS A 15 -7.905 -2.277 -8.599 1.00 0.00 C ATOM 189 C CYS A 15 -8.920 -2.551 -9.705 1.00 0.00 C ATOM 190 O CYS A 15 -9.913 -1.837 -9.841 1.00 0.00 O ATOM 191 CB CYS A 15 -7.944 -3.406 -7.566 1.00 0.00 C ATOM 192 SG CYS A 15 -7.088 -4.925 -8.093 1.00 0.00 S ATOM 0 H CYS A 15 -8.617 -1.065 -7.043 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.911 -2.234 -9.044 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.494 -3.051 -6.639 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.984 -3.646 -7.345 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.308 -5.870 -7.227 1.00 0.00 H new ATOM 197 N ARG A 16 -8.661 -3.590 -10.493 1.00 0.00 N ATOM 198 CA ARG A 16 -9.551 -3.958 -11.588 1.00 0.00 C ATOM 199 C ARG A 16 -10.227 -5.297 -11.313 1.00 0.00 C ATOM 200 O ARG A 16 -10.721 -5.954 -12.229 1.00 0.00 O ATOM 201 CB ARG A 16 -8.773 -4.028 -12.904 1.00 0.00 C ATOM 202 CG ARG A 16 -7.894 -5.262 -13.026 1.00 0.00 C ATOM 203 CD ARG A 16 -6.486 -4.996 -12.516 1.00 0.00 C ATOM 204 NE ARG A 16 -5.576 -6.097 -12.820 1.00 0.00 N ATOM 205 CZ ARG A 16 -4.259 -5.957 -12.918 1.00 0.00 C ATOM 206 NH1 ARG A 16 -3.700 -4.768 -12.737 1.00 0.00 N ATOM 207 NH2 ARG A 16 -3.497 -7.007 -13.198 1.00 0.00 N ATOM 0 H ARG A 16 -7.843 -4.191 -10.394 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.322 -3.192 -11.669 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.478 -4.011 -13.735 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.150 -3.138 -12.996 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.337 -6.083 -12.462 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.851 -5.578 -14.068 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.106 -4.078 -12.964 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.515 -4.837 -11.438 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.974 -7.025 -12.965 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.282 -3.958 -12.522 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.688 -4.663 -12.813 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.923 -7.923 -13.338 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.486 -6.898 -13.273 1.00 0.00 H new ATOM 221 N GLU A 17 -10.245 -5.695 -10.044 1.00 0.00 N ATOM 222 CA GLU A 17 -10.860 -6.957 -9.649 1.00 0.00 C ATOM 223 C GLU A 17 -11.731 -6.773 -8.410 1.00 0.00 C ATOM 224 O GLU A 17 -12.932 -7.047 -8.435 1.00 0.00 O ATOM 225 CB GLU A 17 -9.784 -8.011 -9.378 1.00 0.00 C ATOM 226 CG GLU A 17 -9.255 -8.678 -10.637 1.00 0.00 C ATOM 227 CD GLU A 17 -10.109 -9.850 -11.080 1.00 0.00 C ATOM 228 OE1 GLU A 17 -11.351 -9.727 -11.041 1.00 0.00 O ATOM 229 OE2 GLU A 17 -9.535 -10.889 -11.466 1.00 0.00 O ATOM 0 H GLU A 17 -9.841 -5.162 -9.273 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.492 -7.296 -10.469 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.954 -7.543 -8.849 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.194 -8.775 -8.717 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.208 -7.943 -11.441 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.236 -9.022 -10.460 1.00 0.00 H new ATOM 236 N CYS A 18 -11.118 -6.309 -7.327 1.00 0.00 N ATOM 237 CA CYS A 18 -11.835 -6.089 -6.076 1.00 0.00 C ATOM 238 C CYS A 18 -12.497 -4.714 -6.064 1.00 0.00 C ATOM 239 O CYS A 18 -13.371 -4.442 -5.241 1.00 0.00 O ATOM 240 CB CYS A 18 -10.881 -6.218 -4.887 1.00 0.00 C ATOM 241 SG CYS A 18 -9.388 -5.182 -5.015 1.00 0.00 S ATOM 0 H CYS A 18 -10.125 -6.078 -7.290 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.612 -6.849 -5.993 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.416 -5.954 -3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.579 -7.261 -4.789 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.753 -5.194 -3.881 1.00 0.00 H new ATOM 246 N ASP A 19 -12.074 -3.851 -6.982 1.00 0.00 N ATOM 247 CA ASP A 19 -12.626 -2.505 -7.078 1.00 0.00 C ATOM 248 C ASP A 19 -12.313 -1.698 -5.822 1.00 0.00 C ATOM 249 O ASP A 19 -13.186 -1.032 -5.266 1.00 0.00 O ATOM 250 CB ASP A 19 -14.139 -2.565 -7.296 1.00 0.00 C ATOM 251 CG ASP A 19 -14.766 -1.188 -7.387 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.353 -0.405 -8.267 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.670 -0.893 -6.577 1.00 0.00 O ATOM 0 H ASP A 19 -11.351 -4.060 -7.670 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.163 -2.010 -7.931 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.350 -3.118 -8.211 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.600 -3.117 -6.477 1.00 0.00 H new ATOM 258 N MET A 20 -11.061 -1.764 -5.379 1.00 0.00 N ATOM 259 CA MET A 20 -10.633 -1.040 -4.188 1.00 0.00 C ATOM 260 C MET A 20 -9.766 0.158 -4.563 1.00 0.00 C ATOM 261 O MET A 20 -8.633 -0.003 -5.018 1.00 0.00 O ATOM 262 CB MET A 20 -9.862 -1.969 -3.249 1.00 0.00 C ATOM 263 CG MET A 20 -10.758 -2.810 -2.355 1.00 0.00 C ATOM 264 SD MET A 20 -9.835 -4.018 -1.386 1.00 0.00 S ATOM 265 CE MET A 20 -8.937 -2.943 -0.270 1.00 0.00 C ATOM 0 H MET A 20 -10.326 -2.311 -5.827 1.00 0.00 H new ATOM 0 HA MET A 20 -11.523 -0.676 -3.675 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.231 -2.631 -3.843 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.198 -1.371 -2.625 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.310 -2.155 -1.681 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.494 -3.329 -2.969 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.878 -2.956 -0.526 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.319 -1.926 -0.359 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.067 -3.292 0.755 1.00 0.00 H new ATOM 275 N CYS A 21 -10.304 1.356 -4.369 1.00 0.00 N ATOM 276 CA CYS A 21 -9.579 2.581 -4.689 1.00 0.00 C ATOM 277 C CYS A 21 -8.478 2.843 -3.666 1.00 0.00 C ATOM 278 O CYS A 21 -8.639 2.561 -2.479 1.00 0.00 O ATOM 279 CB CYS A 21 -10.540 3.770 -4.737 1.00 0.00 C ATOM 280 SG CYS A 21 -9.840 5.255 -5.494 1.00 0.00 S ATOM 0 H CYS A 21 -11.240 1.506 -3.992 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.118 2.456 -5.669 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.433 3.480 -5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.858 4.008 -3.722 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.729 6.204 -5.490 1.00 0.00 H new ATOM 286 N PHE A 22 -7.358 3.383 -4.136 1.00 0.00 N ATOM 287 CA PHE A 22 -6.229 3.681 -3.263 1.00 0.00 C ATOM 288 C PHE A 22 -5.713 5.097 -3.504 1.00 0.00 C ATOM 289 O PHE A 22 -5.001 5.353 -4.474 1.00 0.00 O ATOM 290 CB PHE A 22 -5.102 2.671 -3.490 1.00 0.00 C ATOM 291 CG PHE A 22 -5.462 1.270 -3.085 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.159 0.442 -3.949 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.103 0.781 -1.839 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.492 -0.848 -3.580 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.433 -0.508 -1.464 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.129 -1.323 -2.335 1.00 0.00 C ATOM 0 H PHE A 22 -7.208 3.623 -5.116 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.571 3.609 -2.231 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.827 2.676 -4.545 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.222 2.988 -2.930 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.446 0.809 -4.923 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.559 1.414 -1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.035 -1.483 -4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.147 -0.877 -0.490 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.389 -2.330 -2.043 1.00 0.00 H new ATOM 306 N SER A 23 -6.080 6.013 -2.613 1.00 0.00 N ATOM 307 CA SER A 23 -5.660 7.404 -2.730 1.00 0.00 C ATOM 308 C SER A 23 -4.258 7.500 -3.324 1.00 0.00 C ATOM 309 O SER A 23 -3.983 8.364 -4.156 1.00 0.00 O ATOM 310 CB SER A 23 -5.694 8.086 -1.361 1.00 0.00 C ATOM 311 OG SER A 23 -5.834 9.490 -1.494 1.00 0.00 O ATOM 0 H SER A 23 -6.667 5.816 -1.802 1.00 0.00 H new ATOM 0 HA SER A 23 -6.355 7.912 -3.399 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.522 7.689 -0.774 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.778 7.859 -0.815 1.00 0.00 H new ATOM 0 HG SER A 23 -5.855 9.902 -0.605 1.00 0.00 H new ATOM 317 N GLN A 24 -3.376 6.605 -2.889 1.00 0.00 N ATOM 318 CA GLN A 24 -2.001 6.589 -3.376 1.00 0.00 C ATOM 319 C GLN A 24 -1.776 5.420 -4.329 1.00 0.00 C ATOM 320 O GLN A 24 -2.196 4.295 -4.058 1.00 0.00 O ATOM 321 CB GLN A 24 -1.023 6.503 -2.204 1.00 0.00 C ATOM 322 CG GLN A 24 -1.180 7.630 -1.196 1.00 0.00 C ATOM 323 CD GLN A 24 0.066 7.842 -0.359 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.099 7.498 0.823 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.099 8.412 -0.968 1.00 0.00 N ATOM 0 H GLN A 24 -3.589 5.882 -2.201 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.823 7.517 -3.919 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.162 5.549 -1.695 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.004 6.512 -2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.420 8.553 -1.723 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.021 7.410 -0.539 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.028 8.681 -1.949 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.964 8.581 -0.455 1.00 0.00 H new ATOM 334 N ALA A 25 -1.110 5.693 -5.447 1.00 0.00 N ATOM 335 CA ALA A 25 -0.827 4.664 -6.439 1.00 0.00 C ATOM 336 C ALA A 25 0.119 3.607 -5.879 1.00 0.00 C ATOM 337 O ALA A 25 -0.122 2.408 -6.020 1.00 0.00 O ATOM 338 CB ALA A 25 -0.239 5.289 -7.695 1.00 0.00 C ATOM 0 H ALA A 25 -0.757 6.619 -5.688 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.766 4.174 -6.696 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.033 4.509 -8.427 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.950 6.001 -8.114 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.687 5.806 -7.445 1.00 0.00 H new ATOM 344 N SER A 26 1.195 4.060 -5.244 1.00 0.00 N ATOM 345 CA SER A 26 2.180 3.152 -4.667 1.00 0.00 C ATOM 346 C SER A 26 1.500 2.073 -3.831 1.00 0.00 C ATOM 347 O SER A 26 1.792 0.885 -3.974 1.00 0.00 O ATOM 348 CB SER A 26 3.176 3.929 -3.804 1.00 0.00 C ATOM 349 OG SER A 26 3.748 5.005 -4.529 1.00 0.00 O ATOM 0 H SER A 26 1.407 5.049 -5.116 1.00 0.00 H new ATOM 0 HA SER A 26 2.716 2.670 -5.484 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.672 4.312 -2.916 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.964 3.259 -3.459 1.00 0.00 H new ATOM 0 HG SER A 26 4.380 5.487 -3.955 1.00 0.00 H new ATOM 355 N SER A 27 0.591 2.494 -2.958 1.00 0.00 N ATOM 356 CA SER A 27 -0.129 1.565 -2.095 1.00 0.00 C ATOM 357 C SER A 27 -0.794 0.465 -2.917 1.00 0.00 C ATOM 358 O SER A 27 -0.754 -0.711 -2.551 1.00 0.00 O ATOM 359 CB SER A 27 -1.182 2.311 -1.273 1.00 0.00 C ATOM 360 OG SER A 27 -0.593 3.351 -0.513 1.00 0.00 O ATOM 0 H SER A 27 0.335 3.473 -2.829 1.00 0.00 H new ATOM 0 HA SER A 27 0.590 1.104 -1.418 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.939 2.726 -1.938 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.690 1.613 -0.608 1.00 0.00 H new ATOM 0 HG SER A 27 -1.287 3.813 0.002 1.00 0.00 H new ATOM 366 N LEU A 28 -1.406 0.855 -4.030 1.00 0.00 N ATOM 367 CA LEU A 28 -2.081 -0.097 -4.905 1.00 0.00 C ATOM 368 C LEU A 28 -1.081 -1.064 -5.531 1.00 0.00 C ATOM 369 O LEU A 28 -1.323 -2.270 -5.591 1.00 0.00 O ATOM 370 CB LEU A 28 -2.847 0.644 -6.003 1.00 0.00 C ATOM 371 CG LEU A 28 -3.522 -0.232 -7.059 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.717 -0.960 -6.464 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.947 0.607 -8.255 1.00 0.00 C ATOM 0 H LEU A 28 -1.449 1.823 -4.348 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.785 -0.671 -4.303 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.610 1.263 -5.531 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.156 1.319 -6.508 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.803 -0.976 -7.400 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.185 -1.578 -7.230 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.385 -1.592 -5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.439 -0.232 -6.094 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.426 -0.033 -8.997 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.650 1.374 -7.930 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.071 1.081 -8.697 1.00 0.00 H new ATOM 385 N ARG A 29 0.043 -0.528 -5.995 1.00 0.00 N ATOM 386 CA ARG A 29 1.080 -1.344 -6.615 1.00 0.00 C ATOM 387 C ARG A 29 1.406 -2.558 -5.751 1.00 0.00 C ATOM 388 O ARG A 29 1.490 -3.682 -6.247 1.00 0.00 O ATOM 389 CB ARG A 29 2.344 -0.513 -6.844 1.00 0.00 C ATOM 390 CG ARG A 29 2.321 0.288 -8.136 1.00 0.00 C ATOM 391 CD ARG A 29 3.680 0.900 -8.436 1.00 0.00 C ATOM 392 NE ARG A 29 3.627 1.822 -9.568 1.00 0.00 N ATOM 393 CZ ARG A 29 4.510 2.795 -9.764 1.00 0.00 C ATOM 394 NH1 ARG A 29 5.507 2.973 -8.909 1.00 0.00 N ATOM 395 NH2 ARG A 29 4.395 3.593 -10.818 1.00 0.00 N ATOM 0 H ARG A 29 0.259 0.468 -5.953 1.00 0.00 H new ATOM 0 HA ARG A 29 0.705 -1.694 -7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.476 0.170 -6.005 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.208 -1.177 -6.853 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.022 -0.359 -8.961 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.573 1.078 -8.063 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.042 1.429 -7.554 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.396 0.106 -8.648 1.00 0.00 H new ATOM 0 HE ARG A 29 2.871 1.713 -10.244 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.598 2.362 -8.097 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.183 3.721 -9.063 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.629 3.459 -11.478 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.073 4.340 -10.968 1.00 0.00 H new ATOM 409 N LEU A 30 1.589 -2.324 -4.456 1.00 0.00 N ATOM 410 CA LEU A 30 1.907 -3.398 -3.521 1.00 0.00 C ATOM 411 C LEU A 30 0.726 -4.351 -3.366 1.00 0.00 C ATOM 412 O LEU A 30 0.903 -5.568 -3.293 1.00 0.00 O ATOM 413 CB LEU A 30 2.292 -2.818 -2.159 1.00 0.00 C ATOM 414 CG LEU A 30 3.746 -2.372 -2.007 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.858 -1.262 -0.973 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.629 -3.551 -1.624 1.00 0.00 C ATOM 0 H LEU A 30 1.523 -1.400 -4.029 1.00 0.00 H new ATOM 0 HA LEU A 30 2.752 -3.958 -3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.647 -1.963 -1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.080 -3.566 -1.395 1.00 0.00 H new ATOM 0 HG LEU A 30 4.089 -1.984 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.900 -0.957 -0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.258 -0.409 -1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.497 -1.624 -0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.661 -3.214 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.287 -3.969 -0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.573 -4.315 -2.400 1.00 0.00 H new ATOM 428 N HIS A 31 -0.478 -3.791 -3.318 1.00 0.00 N ATOM 429 CA HIS A 31 -1.689 -4.591 -3.174 1.00 0.00 C ATOM 430 C HIS A 31 -1.858 -5.537 -4.359 1.00 0.00 C ATOM 431 O HIS A 31 -2.329 -6.663 -4.203 1.00 0.00 O ATOM 432 CB HIS A 31 -2.914 -3.684 -3.051 1.00 0.00 C ATOM 433 CG HIS A 31 -4.179 -4.317 -3.542 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.745 -4.326 -4.772 1.00 0.00 N flip ATOM 435 CD2 HIS A 31 -5.021 -5.046 -2.729 1.00 0.00 C flip ATOM 436 CE1 HIS A 31 -5.907 -5.053 -4.680 1.00 0.00 C flip ATOM 437 NE2 HIS A 31 -6.050 -5.477 -3.437 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.641 -2.786 -3.377 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.596 -5.187 -2.266 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.042 -3.399 -2.007 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.735 -2.767 -3.612 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.864 -5.235 -1.677 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.592 -5.246 -5.492 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.823 -6.041 -3.084 1.00 0.00 H new ATOM 445 N GLN A 32 -1.472 -5.071 -5.542 1.00 0.00 N ATOM 446 CA GLN A 32 -1.584 -5.876 -6.753 1.00 0.00 C ATOM 447 C GLN A 32 -0.960 -7.253 -6.551 1.00 0.00 C ATOM 448 O GLN A 32 -1.230 -8.184 -7.307 1.00 0.00 O ATOM 449 CB GLN A 32 -0.909 -5.165 -7.927 1.00 0.00 C ATOM 450 CG GLN A 32 -1.700 -3.979 -8.457 1.00 0.00 C ATOM 451 CD GLN A 32 -1.120 -3.417 -9.739 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.024 -3.793 -10.156 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.853 -2.509 -10.373 1.00 0.00 N ATOM 0 H GLN A 32 -1.079 -4.141 -5.688 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.643 -6.006 -6.976 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.078 -4.823 -7.615 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.757 -5.880 -8.735 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.731 -4.284 -8.633 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.724 -3.196 -7.700 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.756 -2.226 -9.992 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.513 -2.095 -11.241 1.00 0.00 H new ATOM 462 N ASN A 33 -0.123 -7.373 -5.525 1.00 0.00 N ATOM 463 CA ASN A 33 0.540 -8.637 -5.224 1.00 0.00 C ATOM 464 C ASN A 33 -0.358 -9.534 -4.377 1.00 0.00 C ATOM 465 O ASN A 33 0.124 -10.390 -3.635 1.00 0.00 O ATOM 466 CB ASN A 33 1.860 -8.382 -4.494 1.00 0.00 C ATOM 467 CG ASN A 33 2.886 -7.698 -5.376 1.00 0.00 C ATOM 468 OD1 ASN A 33 3.655 -8.355 -6.079 1.00 0.00 O ATOM 469 ND2 ASN A 33 2.903 -6.370 -5.344 1.00 0.00 N ATOM 0 H ASN A 33 0.112 -6.611 -4.889 1.00 0.00 H new ATOM 0 HA ASN A 33 0.746 -9.145 -6.166 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.672 -7.766 -3.615 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.264 -9.330 -4.139 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.571 -5.855 -5.917 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.248 -5.866 -4.747 1.00 0.00 H new ATOM 476 N VAL A 34 -1.666 -9.332 -4.494 1.00 0.00 N ATOM 477 CA VAL A 34 -2.632 -10.124 -3.742 1.00 0.00 C ATOM 478 C VAL A 34 -3.388 -11.083 -4.655 1.00 0.00 C ATOM 479 O VAL A 34 -3.693 -12.212 -4.270 1.00 0.00 O ATOM 480 CB VAL A 34 -3.645 -9.224 -3.009 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.936 -8.328 -2.005 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.441 -8.396 -4.007 1.00 0.00 C ATOM 0 H VAL A 34 -2.081 -8.627 -5.102 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.067 -10.697 -3.007 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.341 -9.860 -2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.668 -7.700 -1.497 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.416 -8.944 -1.272 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.215 -7.697 -2.526 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.152 -7.766 -3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.761 -7.768 -4.583 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.981 -9.060 -4.682 1.00 0.00 H new ATOM 492 N HIS A 35 -3.686 -10.626 -5.867 1.00 0.00 N ATOM 493 CA HIS A 35 -4.405 -11.444 -6.836 1.00 0.00 C ATOM 494 C HIS A 35 -3.435 -12.267 -7.679 1.00 0.00 C ATOM 495 O HIS A 35 -3.696 -12.546 -8.849 1.00 0.00 O ATOM 496 CB HIS A 35 -5.264 -10.561 -7.743 1.00 0.00 C ATOM 497 CG HIS A 35 -6.134 -9.600 -6.993 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.243 -9.992 -6.274 1.00 0.00 N ATOM 499 CD2 HIS A 35 -6.050 -8.256 -6.851 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.806 -8.930 -5.725 1.00 0.00 C ATOM 501 NE2 HIS A 35 -7.101 -7.864 -6.059 1.00 0.00 N ATOM 0 H HIS A 35 -3.441 -9.694 -6.201 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.053 -12.128 -6.287 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.613 -10.001 -8.414 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.892 -11.197 -8.366 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.577 -10.951 -6.180 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.297 -7.612 -7.281 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.692 -8.933 -5.108 1.00 0.00 H new