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 24 GLN : amide:sc= 0.451 K(o=0.5,f=-1.9) USER MOD Set 1.2: A 27 SER OG : rot 148:sc= 0.0452 USER MOD Set 2.1: A 15 CYS SG : rot -165:sc= 0.1 USER MOD Set 2.2: A 18 CYS SG : rot -109:sc= -1.2 USER MOD Set 2.3: A 20 MET CE :methyl 144:sc= -0.47 (180deg=-0.598) USER MOD Set 2.4: A 31 HIS : no HE2:sc= -1.25 K(o=-5.4,f=-4.9) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -2.59 K(o=-5.4,f=-6.2!) USER MOD Single : A 12 THR OG1 : rot -18:sc= 0.339 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0.0331 USER MOD Single : A 23 SER OG : rot -60:sc=0.000958 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.24 K(o=-1.2,f=-4!) USER MOD Single : A 33 ASN : amide:sc= -6.83! C(o=-6.8!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.316 8.452 -9.471 1.00 0.00 N ATOM 128 CA THR A 12 -7.161 7.336 -9.066 1.00 0.00 C ATOM 129 C THR A 12 -6.485 6.001 -9.356 1.00 0.00 C ATOM 130 O THR A 12 -6.383 5.584 -10.510 1.00 0.00 O ATOM 131 CB THR A 12 -8.524 7.375 -9.782 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.349 7.763 -11.149 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.471 8.346 -9.091 1.00 0.00 C ATOM 0 HA THR A 12 -7.320 7.433 -7.992 1.00 0.00 H new ATOM 0 HB THR A 12 -8.959 6.376 -9.741 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.472 8.187 -11.259 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.427 8.357 -9.614 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.626 8.031 -8.059 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.039 9.347 -9.104 1.00 0.00 H new ATOM 141 N TRP A 13 -6.027 5.334 -8.303 1.00 0.00 N ATOM 142 CA TRP A 13 -5.361 4.044 -8.446 1.00 0.00 C ATOM 143 C TRP A 13 -6.212 2.924 -7.858 1.00 0.00 C ATOM 144 O TRP A 13 -5.748 2.156 -7.015 1.00 0.00 O ATOM 145 CB TRP A 13 -3.993 4.075 -7.763 1.00 0.00 C ATOM 146 CG TRP A 13 -3.268 5.375 -7.942 1.00 0.00 C ATOM 147 CD1 TRP A 13 -2.803 6.196 -6.956 1.00 0.00 C ATOM 148 CD2 TRP A 13 -2.929 6.003 -9.183 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.194 7.297 -7.509 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.257 7.201 -8.874 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.125 5.668 -10.526 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -1.784 8.065 -9.858 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.655 6.525 -11.502 1.00 0.00 C ATOM 154 CH2 TRP A 13 -1.990 7.712 -11.164 1.00 0.00 C ATOM 0 H TRP A 13 -6.104 5.665 -7.341 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.224 3.850 -9.510 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.122 3.883 -6.698 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.378 3.267 -8.160 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.899 6.008 -5.897 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.765 8.061 -6.988 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.635 4.755 -10.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.273 8.981 -9.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.802 6.277 -12.543 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.633 8.361 -11.950 1.00 0.00 H new ATOM 165 N LYS A 14 -7.459 2.837 -8.306 1.00 0.00 N ATOM 166 CA LYS A 14 -8.376 1.810 -7.826 1.00 0.00 C ATOM 167 C LYS A 14 -8.153 0.493 -8.563 1.00 0.00 C ATOM 168 O LYS A 14 -7.538 0.464 -9.630 1.00 0.00 O ATOM 169 CB LYS A 14 -9.825 2.267 -8.003 1.00 0.00 C ATOM 170 CG LYS A 14 -10.155 2.710 -9.418 1.00 0.00 C ATOM 171 CD LYS A 14 -11.644 2.611 -9.701 1.00 0.00 C ATOM 172 CE LYS A 14 -11.918 2.429 -11.186 1.00 0.00 C ATOM 173 NZ LYS A 14 -11.752 3.702 -11.941 1.00 0.00 N ATOM 0 H LYS A 14 -7.859 3.466 -9.002 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.179 1.650 -6.766 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.491 1.451 -7.722 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.023 3.091 -7.318 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.824 3.738 -9.565 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.607 2.093 -10.130 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.066 1.773 -9.147 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.144 3.512 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.242 1.676 -11.590 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.932 2.054 -11.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.947 3.536 -12.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.415 4.413 -11.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.777 4.047 -11.830 1.00 0.00 H new ATOM 187 N CYS A 15 -8.657 -0.594 -7.990 1.00 0.00 N ATOM 188 CA CYS A 15 -8.514 -1.914 -8.593 1.00 0.00 C ATOM 189 C CYS A 15 -9.808 -2.340 -9.281 1.00 0.00 C ATOM 190 O CYS A 15 -10.864 -2.410 -8.653 1.00 0.00 O ATOM 191 CB CYS A 15 -8.126 -2.944 -7.530 1.00 0.00 C ATOM 192 SG CYS A 15 -7.172 -4.354 -8.175 1.00 0.00 S ATOM 0 H CYS A 15 -9.169 -0.587 -7.108 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.725 -1.860 -9.343 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.542 -2.448 -6.755 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.032 -3.319 -7.055 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.163 -5.311 -7.295 1.00 0.00 H new ATOM 197 N ARG A 16 -9.716 -2.624 -10.576 1.00 0.00 N ATOM 198 CA ARG A 16 -10.878 -3.043 -11.351 1.00 0.00 C ATOM 199 C ARG A 16 -11.112 -4.544 -11.211 1.00 0.00 C ATOM 200 O ARG A 16 -11.783 -5.156 -12.042 1.00 0.00 O ATOM 201 CB ARG A 16 -10.692 -2.679 -12.825 1.00 0.00 C ATOM 202 CG ARG A 16 -10.669 -1.182 -13.085 1.00 0.00 C ATOM 203 CD ARG A 16 -10.604 -0.876 -14.574 1.00 0.00 C ATOM 204 NE ARG A 16 -11.934 -0.779 -15.171 1.00 0.00 N ATOM 205 CZ ARG A 16 -12.666 0.330 -15.157 1.00 0.00 C ATOM 206 NH1 ARG A 16 -12.200 1.429 -14.580 1.00 0.00 N ATOM 207 NH2 ARG A 16 -13.867 0.340 -15.721 1.00 0.00 N ATOM 0 H ARG A 16 -8.849 -2.572 -11.111 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.751 -2.519 -10.962 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.760 -3.116 -13.183 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.498 -3.128 -13.406 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.560 -0.723 -12.657 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.809 -0.738 -12.583 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.068 0.060 -14.729 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -10.035 -1.656 -15.080 1.00 0.00 H new ATOM 0 HE ARG A 16 -12.322 -1.607 -15.623 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.277 1.425 -14.145 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.764 2.279 -14.571 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -14.229 -0.504 -16.166 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -14.429 1.191 -15.710 1.00 0.00 H new ATOM 221 N GLU A 17 -10.554 -5.130 -10.156 1.00 0.00 N ATOM 222 CA GLU A 17 -10.702 -6.559 -9.910 1.00 0.00 C ATOM 223 C GLU A 17 -11.469 -6.812 -8.615 1.00 0.00 C ATOM 224 O GLU A 17 -12.489 -7.501 -8.609 1.00 0.00 O ATOM 225 CB GLU A 17 -9.329 -7.232 -9.842 1.00 0.00 C ATOM 226 CG GLU A 17 -9.253 -8.357 -8.823 1.00 0.00 C ATOM 227 CD GLU A 17 -10.126 -9.540 -9.194 1.00 0.00 C ATOM 228 OE1 GLU A 17 -9.891 -10.139 -10.264 1.00 0.00 O ATOM 229 OE2 GLU A 17 -11.044 -9.867 -8.413 1.00 0.00 O ATOM 0 H GLU A 17 -9.996 -4.637 -9.459 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.268 -6.987 -10.737 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.078 -7.627 -10.826 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.577 -6.481 -9.599 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.219 -8.688 -8.730 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.556 -7.979 -7.847 1.00 0.00 H new ATOM 236 N CYS A 18 -10.971 -6.249 -7.520 1.00 0.00 N ATOM 237 CA CYS A 18 -11.607 -6.412 -6.218 1.00 0.00 C ATOM 238 C CYS A 18 -12.539 -5.242 -5.917 1.00 0.00 C ATOM 239 O CYS A 18 -13.327 -5.290 -4.973 1.00 0.00 O ATOM 240 CB CYS A 18 -10.547 -6.530 -5.121 1.00 0.00 C ATOM 241 SG CYS A 18 -9.343 -5.163 -5.100 1.00 0.00 S ATOM 0 H CYS A 18 -10.128 -5.675 -7.508 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.199 -7.327 -6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.045 -6.576 -4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.011 -7.470 -5.248 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.188 -5.596 -5.511 1.00 0.00 H new ATOM 246 N ASP A 19 -12.442 -4.193 -6.726 1.00 0.00 N ATOM 247 CA ASP A 19 -13.276 -3.010 -6.548 1.00 0.00 C ATOM 248 C ASP A 19 -12.844 -2.220 -5.317 1.00 0.00 C ATOM 249 O ASP A 19 -13.676 -1.791 -4.519 1.00 0.00 O ATOM 250 CB ASP A 19 -14.747 -3.412 -6.421 1.00 0.00 C ATOM 251 CG ASP A 19 -15.688 -2.318 -6.884 1.00 0.00 C ATOM 252 OD1 ASP A 19 -15.271 -1.141 -6.895 1.00 0.00 O ATOM 253 OD2 ASP A 19 -16.842 -2.639 -7.237 1.00 0.00 O ATOM 0 H ASP A 19 -11.794 -4.138 -7.512 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.155 -2.375 -7.425 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.926 -4.313 -7.007 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.965 -3.659 -5.382 1.00 0.00 H new ATOM 258 N MET A 20 -11.536 -2.032 -5.170 1.00 0.00 N ATOM 259 CA MET A 20 -10.993 -1.293 -4.036 1.00 0.00 C ATOM 260 C MET A 20 -10.200 -0.079 -4.509 1.00 0.00 C ATOM 261 O MET A 20 -9.161 -0.217 -5.156 1.00 0.00 O ATOM 262 CB MET A 20 -10.101 -2.202 -3.189 1.00 0.00 C ATOM 263 CG MET A 20 -10.877 -3.197 -2.341 1.00 0.00 C ATOM 264 SD MET A 20 -10.019 -3.627 -0.815 1.00 0.00 S ATOM 265 CE MET A 20 -8.606 -4.518 -1.460 1.00 0.00 C ATOM 0 H MET A 20 -10.833 -2.381 -5.822 1.00 0.00 H new ATOM 0 HA MET A 20 -11.827 -0.945 -3.427 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.424 -2.748 -3.846 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.483 -1.585 -2.536 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.853 -2.778 -2.098 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.054 -4.103 -2.921 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.731 -4.305 -0.847 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.811 -5.588 -1.441 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.415 -4.204 -2.486 1.00 0.00 H new ATOM 275 N CYS A 21 -10.696 1.109 -4.181 1.00 0.00 N ATOM 276 CA CYS A 21 -10.033 2.348 -4.573 1.00 0.00 C ATOM 277 C CYS A 21 -8.856 2.650 -3.652 1.00 0.00 C ATOM 278 O CYS A 21 -8.941 2.466 -2.438 1.00 0.00 O ATOM 279 CB CYS A 21 -11.026 3.511 -4.550 1.00 0.00 C ATOM 280 SG CYS A 21 -12.683 3.079 -5.130 1.00 0.00 S ATOM 0 H CYS A 21 -11.554 1.241 -3.645 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.654 2.223 -5.587 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.097 3.893 -3.532 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.636 4.320 -5.168 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.450 4.127 -5.071 1.00 0.00 H new ATOM 286 N PHE A 22 -7.757 3.113 -4.238 1.00 0.00 N ATOM 287 CA PHE A 22 -6.560 3.438 -3.470 1.00 0.00 C ATOM 288 C PHE A 22 -6.091 4.859 -3.770 1.00 0.00 C ATOM 289 O PHE A 22 -5.795 5.198 -4.915 1.00 0.00 O ATOM 290 CB PHE A 22 -5.441 2.443 -3.784 1.00 0.00 C ATOM 291 CG PHE A 22 -5.787 1.023 -3.436 1.00 0.00 C ATOM 292 CD1 PHE A 22 -5.601 0.546 -2.149 1.00 0.00 C ATOM 293 CD2 PHE A 22 -6.299 0.166 -4.397 1.00 0.00 C ATOM 294 CE1 PHE A 22 -5.918 -0.760 -1.827 1.00 0.00 C ATOM 295 CE2 PHE A 22 -6.618 -1.141 -4.081 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.428 -1.604 -2.794 1.00 0.00 C ATOM 0 H PHE A 22 -7.670 3.272 -5.242 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.809 3.372 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.202 2.501 -4.846 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.543 2.734 -3.239 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.204 1.202 -1.389 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.451 0.524 -5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.767 -1.120 -0.820 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.015 -1.799 -4.839 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.678 -2.625 -2.544 1.00 0.00 H new ATOM 306 N SER A 23 -6.027 5.686 -2.731 1.00 0.00 N ATOM 307 CA SER A 23 -5.598 7.072 -2.882 1.00 0.00 C ATOM 308 C SER A 23 -4.079 7.183 -2.793 1.00 0.00 C ATOM 309 O SER A 23 -3.548 8.181 -2.306 1.00 0.00 O ATOM 310 CB SER A 23 -6.249 7.949 -1.811 1.00 0.00 C ATOM 311 OG SER A 23 -6.329 9.298 -2.237 1.00 0.00 O ATOM 0 H SER A 23 -6.267 5.420 -1.776 1.00 0.00 H new ATOM 0 HA SER A 23 -5.913 7.419 -3.866 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.248 7.575 -1.588 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.673 7.889 -0.888 1.00 0.00 H new ATOM 0 HG SER A 23 -5.428 9.638 -2.417 1.00 0.00 H new ATOM 317 N GLN A 24 -3.387 6.152 -3.267 1.00 0.00 N ATOM 318 CA GLN A 24 -1.930 6.134 -3.241 1.00 0.00 C ATOM 319 C GLN A 24 -1.379 5.152 -4.269 1.00 0.00 C ATOM 320 O GLN A 24 -1.532 3.939 -4.127 1.00 0.00 O ATOM 321 CB GLN A 24 -1.429 5.763 -1.844 1.00 0.00 C ATOM 322 CG GLN A 24 -1.396 6.936 -0.878 1.00 0.00 C ATOM 323 CD GLN A 24 -0.646 6.618 0.401 1.00 0.00 C ATOM 324 OE1 GLN A 24 -0.903 5.604 1.049 1.00 0.00 O ATOM 325 NE2 GLN A 24 0.289 7.487 0.771 1.00 0.00 N ATOM 0 H GLN A 24 -3.812 5.319 -3.673 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.575 7.133 -3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.069 4.983 -1.433 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.427 5.343 -1.926 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.928 7.791 -1.366 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.417 7.229 -0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.469 8.315 0.203 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.827 7.326 1.623 1.00 0.00 H new ATOM 334 N ALA A 25 -0.738 5.684 -5.304 1.00 0.00 N ATOM 335 CA ALA A 25 -0.162 4.854 -6.355 1.00 0.00 C ATOM 336 C ALA A 25 0.703 3.745 -5.767 1.00 0.00 C ATOM 337 O ALA A 25 0.479 2.563 -6.031 1.00 0.00 O ATOM 338 CB ALA A 25 0.652 5.708 -7.316 1.00 0.00 C ATOM 0 H ALA A 25 -0.604 6.686 -5.437 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.980 4.388 -6.904 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.076 5.075 -8.095 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.007 6.460 -7.770 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.457 6.202 -6.772 1.00 0.00 H new ATOM 344 N SER A 26 1.692 4.132 -4.969 1.00 0.00 N ATOM 345 CA SER A 26 2.595 3.170 -4.347 1.00 0.00 C ATOM 346 C SER A 26 1.812 2.114 -3.573 1.00 0.00 C ATOM 347 O SER A 26 2.117 0.923 -3.644 1.00 0.00 O ATOM 348 CB SER A 26 3.571 3.886 -3.411 1.00 0.00 C ATOM 349 OG SER A 26 4.288 2.958 -2.616 1.00 0.00 O ATOM 0 H SER A 26 1.889 5.106 -4.737 1.00 0.00 H new ATOM 0 HA SER A 26 3.159 2.674 -5.137 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.269 4.484 -3.997 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.024 4.575 -2.767 1.00 0.00 H new ATOM 0 HG SER A 26 4.906 3.440 -2.028 1.00 0.00 H new ATOM 355 N SER A 27 0.802 2.559 -2.833 1.00 0.00 N ATOM 356 CA SER A 27 -0.023 1.653 -2.042 1.00 0.00 C ATOM 357 C SER A 27 -0.632 0.565 -2.921 1.00 0.00 C ATOM 358 O SER A 27 -0.588 -0.619 -2.583 1.00 0.00 O ATOM 359 CB SER A 27 -1.133 2.430 -1.331 1.00 0.00 C ATOM 360 OG SER A 27 -0.630 3.116 -0.197 1.00 0.00 O ATOM 0 H SER A 27 0.535 3.541 -2.764 1.00 0.00 H new ATOM 0 HA SER A 27 0.615 1.179 -1.296 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.582 3.144 -2.022 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.922 1.744 -1.024 1.00 0.00 H new ATOM 0 HG SER A 27 -1.137 3.944 -0.064 1.00 0.00 H new ATOM 366 N LEU A 28 -1.200 0.974 -4.050 1.00 0.00 N ATOM 367 CA LEU A 28 -1.818 0.035 -4.980 1.00 0.00 C ATOM 368 C LEU A 28 -0.784 -0.934 -5.543 1.00 0.00 C ATOM 369 O LEU A 28 -0.995 -2.147 -5.553 1.00 0.00 O ATOM 370 CB LEU A 28 -2.500 0.791 -6.121 1.00 0.00 C ATOM 371 CG LEU A 28 -3.107 -0.071 -7.229 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.416 -0.691 -6.766 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.322 0.755 -8.489 1.00 0.00 C ATOM 0 H LEU A 28 -1.246 1.950 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.567 -0.539 -4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.289 1.412 -5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.771 1.465 -6.571 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.410 -0.876 -7.461 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.833 -1.301 -7.567 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.233 -1.316 -5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.121 0.099 -6.506 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.754 0.126 -9.267 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.000 1.581 -8.272 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.366 1.151 -8.832 1.00 0.00 H new ATOM 385 N ARG A 29 0.336 -0.391 -6.010 1.00 0.00 N ATOM 386 CA ARG A 29 1.404 -1.207 -6.575 1.00 0.00 C ATOM 387 C ARG A 29 1.636 -2.457 -5.731 1.00 0.00 C ATOM 388 O ARG A 29 1.763 -3.562 -6.261 1.00 0.00 O ATOM 389 CB ARG A 29 2.697 -0.397 -6.672 1.00 0.00 C ATOM 390 CG ARG A 29 2.588 0.820 -7.576 1.00 0.00 C ATOM 391 CD ARG A 29 2.727 0.439 -9.042 1.00 0.00 C ATOM 392 NE ARG A 29 3.095 1.583 -9.872 1.00 0.00 N ATOM 393 CZ ARG A 29 3.698 1.472 -11.050 1.00 0.00 C ATOM 394 NH1 ARG A 29 3.998 0.275 -11.535 1.00 0.00 N ATOM 395 NH2 ARG A 29 4.001 2.559 -11.747 1.00 0.00 N ATOM 0 H ARG A 29 0.527 0.611 -6.008 1.00 0.00 H new ATOM 0 HA ARG A 29 1.101 -1.515 -7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.988 -0.072 -5.673 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.493 -1.043 -7.041 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.627 1.309 -7.416 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.361 1.542 -7.312 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.482 -0.341 -9.144 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.786 0.020 -9.399 1.00 0.00 H new ATOM 0 HE ARG A 29 2.877 2.518 -9.528 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.766 -0.564 -11.003 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.461 0.193 -12.440 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.771 3.482 -11.378 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.464 2.472 -12.652 1.00 0.00 H new ATOM 409 N LEU A 30 1.691 -2.276 -4.416 1.00 0.00 N ATOM 410 CA LEU A 30 1.909 -3.388 -3.499 1.00 0.00 C ATOM 411 C LEU A 30 0.665 -4.265 -3.401 1.00 0.00 C ATOM 412 O LEU A 30 0.741 -5.487 -3.538 1.00 0.00 O ATOM 413 CB LEU A 30 2.287 -2.865 -2.112 1.00 0.00 C ATOM 414 CG LEU A 30 3.775 -2.597 -1.878 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.247 -1.431 -2.732 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.043 -2.326 -0.405 1.00 0.00 C ATOM 0 H LEU A 30 1.587 -1.369 -3.961 1.00 0.00 H new ATOM 0 HA LEU A 30 2.728 -3.992 -3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.739 -1.940 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.947 -3.586 -1.369 1.00 0.00 H new ATOM 0 HG LEU A 30 4.336 -3.485 -2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.308 -1.255 -2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.091 -1.665 -3.785 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.681 -0.537 -2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.106 -2.138 -0.257 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.472 -1.454 -0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.743 -3.192 0.185 1.00 0.00 H new ATOM 428 N HIS A 31 -0.481 -3.634 -3.166 1.00 0.00 N ATOM 429 CA HIS A 31 -1.743 -4.357 -3.054 1.00 0.00 C ATOM 430 C HIS A 31 -1.925 -5.318 -4.225 1.00 0.00 C ATOM 431 O HIS A 31 -2.314 -6.471 -4.038 1.00 0.00 O ATOM 432 CB HIS A 31 -2.914 -3.375 -2.998 1.00 0.00 C ATOM 433 CG HIS A 31 -4.187 -3.929 -3.562 1.00 0.00 C ATOM 434 ND1 HIS A 31 -5.039 -4.738 -2.841 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.751 -3.783 -4.783 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.072 -5.069 -3.596 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.922 -4.502 -4.779 1.00 0.00 N ATOM 0 H HIS A 31 -0.562 -2.624 -3.049 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.720 -4.937 -2.131 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.082 -3.082 -1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.646 -2.471 -3.546 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.895 -5.035 -1.876 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.355 -3.208 -5.607 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.898 -5.697 -3.296 1.00 0.00 H new ATOM 445 N GLN A 32 -1.641 -4.835 -5.430 1.00 0.00 N ATOM 446 CA GLN A 32 -1.775 -5.652 -6.630 1.00 0.00 C ATOM 447 C GLN A 32 -1.094 -7.005 -6.447 1.00 0.00 C ATOM 448 O GLN A 32 -1.408 -7.967 -7.146 1.00 0.00 O ATOM 449 CB GLN A 32 -1.177 -4.926 -7.836 1.00 0.00 C ATOM 450 CG GLN A 32 -1.917 -3.651 -8.207 1.00 0.00 C ATOM 451 CD GLN A 32 -1.225 -2.873 -9.309 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.463 -1.943 -9.045 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.486 -3.252 -10.555 1.00 0.00 N ATOM 0 H GLN A 32 -1.317 -3.883 -5.601 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.837 -5.822 -6.807 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.136 -4.683 -7.624 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.179 -5.600 -8.693 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.929 -3.902 -8.525 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.009 -3.019 -7.324 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.124 -4.028 -10.729 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.048 -2.767 -11.338 1.00 0.00 H new ATOM 462 N ASN A 33 -0.161 -7.068 -5.504 1.00 0.00 N ATOM 463 CA ASN A 33 0.566 -8.303 -5.230 1.00 0.00 C ATOM 464 C ASN A 33 -0.388 -9.409 -4.788 1.00 0.00 C ATOM 465 O ASN A 33 0.002 -10.570 -4.671 1.00 0.00 O ATOM 466 CB ASN A 33 1.625 -8.067 -4.152 1.00 0.00 C ATOM 467 CG ASN A 33 1.018 -7.880 -2.775 1.00 0.00 C ATOM 468 OD1 ASN A 33 -0.029 -8.448 -2.464 1.00 0.00 O ATOM 469 ND2 ASN A 33 1.674 -7.079 -1.943 1.00 0.00 N ATOM 0 H ASN A 33 0.110 -6.279 -4.917 1.00 0.00 H new ATOM 0 HA ASN A 33 1.058 -8.618 -6.150 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.313 -8.913 -4.131 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.212 -7.185 -4.410 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.313 -6.914 -1.003 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.539 -6.629 -2.244 1.00 0.00 H new ATOM 476 N VAL A 34 -1.642 -9.039 -4.544 1.00 0.00 N ATOM 477 CA VAL A 34 -2.653 -9.999 -4.116 1.00 0.00 C ATOM 478 C VAL A 34 -3.326 -10.658 -5.315 1.00 0.00 C ATOM 479 O VAL A 34 -3.961 -11.705 -5.185 1.00 0.00 O ATOM 480 CB VAL A 34 -3.729 -9.328 -3.241 1.00 0.00 C ATOM 481 CG1 VAL A 34 -3.090 -8.627 -2.053 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.554 -8.353 -4.067 1.00 0.00 C ATOM 0 H VAL A 34 -1.982 -8.082 -4.635 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.140 -10.759 -3.528 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.397 -10.100 -2.859 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.865 -8.159 -1.447 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.547 -9.355 -1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.398 -7.864 -2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.309 -7.888 -3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.902 -7.583 -4.479 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.043 -8.888 -4.881 1.00 0.00 H new ATOM 492 N HIS A 35 -3.183 -10.038 -6.482 1.00 0.00 N ATOM 493 CA HIS A 35 -3.776 -10.566 -7.705 1.00 0.00 C ATOM 494 C HIS A 35 -2.700 -11.112 -8.640 1.00 0.00 C ATOM 495 O HIS A 35 -2.784 -10.955 -9.858 1.00 0.00 O ATOM 496 CB HIS A 35 -4.582 -9.479 -8.416 1.00 0.00 C ATOM 497 CG HIS A 35 -5.565 -8.783 -7.526 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.683 -9.404 -7.009 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.593 -7.512 -7.060 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.356 -8.545 -6.265 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.716 -7.390 -6.279 1.00 0.00 N ATOM 0 H HIS A 35 -2.662 -9.170 -6.606 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.443 -11.383 -7.432 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.895 -8.742 -8.831 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.116 -9.925 -9.255 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.948 -10.375 -7.175 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.868 -6.738 -7.264 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.274 -8.752 -5.735 1.00 0.00 H new