USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 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 -130:sc= -1.1 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -1.42 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.945 K(o=-7.6,f=-8.6) USER MOD Set 1.4: A 32 GLN : amide:sc= -2.79 K(o=-7.6,f=-8.9) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.38 X(o=-7.6,f=-7.9) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc=-0.00149 (180deg=-0.493) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 18:sc= 0.267 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 USER MOD Single : A 33 ASN : amide:sc= -2.37! X(o=-2.4!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.456 8.918 -7.765 1.00 0.00 N ATOM 128 CA THR A 12 -7.129 7.696 -7.345 1.00 0.00 C ATOM 129 C THR A 12 -6.537 6.476 -8.041 1.00 0.00 C ATOM 130 O THR A 12 -6.103 6.555 -9.190 1.00 0.00 O ATOM 131 CB THR A 12 -8.640 7.757 -7.637 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.234 6.474 -7.416 1.00 0.00 O ATOM 133 CG2 THR A 12 -8.896 8.200 -9.069 1.00 0.00 C ATOM 0 HA THR A 12 -6.978 7.606 -6.269 1.00 0.00 H new ATOM 0 HB THR A 12 -9.089 8.485 -6.962 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.195 6.522 -7.602 1.00 0.00 H new ATOM 0 HG21 THR A 12 -9.970 8.236 -9.252 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.468 9.190 -9.226 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.434 7.492 -9.757 1.00 0.00 H new ATOM 141 N TRP A 13 -6.524 5.348 -7.339 1.00 0.00 N ATOM 142 CA TRP A 13 -5.986 4.110 -7.891 1.00 0.00 C ATOM 143 C TRP A 13 -6.926 2.941 -7.623 1.00 0.00 C ATOM 144 O TRP A 13 -7.001 2.435 -6.503 1.00 0.00 O ATOM 145 CB TRP A 13 -4.607 3.819 -7.296 1.00 0.00 C ATOM 146 CG TRP A 13 -3.703 5.014 -7.278 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.118 5.583 -6.183 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.284 5.788 -8.407 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.359 6.664 -6.564 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.444 6.810 -7.923 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.534 5.716 -9.780 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -1.856 7.752 -8.764 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.950 6.651 -10.613 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.119 7.657 -10.104 1.00 0.00 C ATOM 0 H TRP A 13 -6.880 5.265 -6.387 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.890 4.234 -8.970 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.729 3.450 -6.278 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.133 3.022 -7.869 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.235 5.235 -5.167 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.820 7.261 -5.936 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.172 4.943 -10.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.216 8.529 -8.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.138 6.605 -11.676 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.677 8.372 -10.782 1.00 0.00 H new ATOM 165 N LYS A 14 -7.643 2.514 -8.658 1.00 0.00 N ATOM 166 CA LYS A 14 -8.578 1.402 -8.535 1.00 0.00 C ATOM 167 C LYS A 14 -7.862 0.067 -8.709 1.00 0.00 C ATOM 168 O LYS A 14 -6.708 0.021 -9.135 1.00 0.00 O ATOM 169 CB LYS A 14 -9.696 1.533 -9.572 1.00 0.00 C ATOM 170 CG LYS A 14 -10.415 2.870 -9.527 1.00 0.00 C ATOM 171 CD LYS A 14 -11.335 2.968 -8.322 1.00 0.00 C ATOM 172 CE LYS A 14 -12.533 3.860 -8.607 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.675 3.564 -7.697 1.00 0.00 N ATOM 0 H LYS A 14 -7.594 2.922 -9.592 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.012 1.433 -7.536 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.275 1.390 -10.567 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.421 0.735 -9.415 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.683 3.677 -9.494 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.995 3.003 -10.440 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.680 1.972 -8.044 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.780 3.363 -7.471 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.242 4.905 -8.497 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.849 3.725 -9.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.558 3.910 -8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.742 2.537 -7.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.523 4.038 -6.784 1.00 0.00 H new ATOM 187 N CYS A 15 -8.554 -1.018 -8.378 1.00 0.00 N ATOM 188 CA CYS A 15 -7.985 -2.355 -8.498 1.00 0.00 C ATOM 189 C CYS A 15 -8.647 -3.127 -9.636 1.00 0.00 C ATOM 190 O CYS A 15 -9.622 -2.666 -10.228 1.00 0.00 O ATOM 191 CB CYS A 15 -8.148 -3.121 -7.184 1.00 0.00 C ATOM 192 SG CYS A 15 -6.928 -4.453 -6.945 1.00 0.00 S ATOM 0 H CYS A 15 -9.510 -0.997 -8.024 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.923 -2.253 -8.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.071 -2.419 -6.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.150 -3.549 -7.147 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.543 -5.550 -6.616 1.00 0.00 H new ATOM 197 N ARG A 16 -8.109 -4.305 -9.935 1.00 0.00 N ATOM 198 CA ARG A 16 -8.646 -5.141 -11.002 1.00 0.00 C ATOM 199 C ARG A 16 -9.390 -6.344 -10.428 1.00 0.00 C ATOM 200 O ARG A 16 -10.314 -6.867 -11.048 1.00 0.00 O ATOM 201 CB ARG A 16 -7.521 -5.616 -11.923 1.00 0.00 C ATOM 202 CG ARG A 16 -6.843 -4.490 -12.687 1.00 0.00 C ATOM 203 CD ARG A 16 -7.760 -3.909 -13.751 1.00 0.00 C ATOM 204 NE ARG A 16 -7.614 -4.593 -15.033 1.00 0.00 N ATOM 205 CZ ARG A 16 -8.566 -4.629 -15.959 1.00 0.00 C ATOM 206 NH1 ARG A 16 -9.725 -4.022 -15.747 1.00 0.00 N ATOM 207 NH2 ARG A 16 -8.358 -5.273 -17.101 1.00 0.00 N ATOM 0 H ARG A 16 -7.302 -4.702 -9.454 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.350 -4.541 -11.579 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.774 -6.142 -11.329 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.925 -6.335 -12.635 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.546 -3.704 -11.992 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.932 -4.863 -13.154 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.795 -3.982 -13.417 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.541 -2.849 -13.879 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.733 -5.069 -15.228 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.888 -3.525 -14.871 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.454 -4.051 -16.460 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.467 -5.741 -17.268 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.089 -5.300 -17.812 1.00 0.00 H new ATOM 221 N GLU A 17 -8.978 -6.776 -9.240 1.00 0.00 N ATOM 222 CA GLU A 17 -9.605 -7.917 -8.584 1.00 0.00 C ATOM 223 C GLU A 17 -10.752 -7.465 -7.685 1.00 0.00 C ATOM 224 O GLU A 17 -11.919 -7.754 -7.956 1.00 0.00 O ATOM 225 CB GLU A 17 -8.572 -8.691 -7.761 1.00 0.00 C ATOM 226 CG GLU A 17 -7.471 -9.317 -8.600 1.00 0.00 C ATOM 227 CD GLU A 17 -7.867 -10.667 -9.168 1.00 0.00 C ATOM 228 OE1 GLU A 17 -8.983 -10.776 -9.716 1.00 0.00 O ATOM 229 OE2 GLU A 17 -7.059 -11.613 -9.064 1.00 0.00 O ATOM 0 H GLU A 17 -8.214 -6.353 -8.713 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.008 -8.572 -9.357 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.123 -8.017 -7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.080 -9.475 -7.200 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.215 -8.644 -9.418 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.575 -9.432 -7.990 1.00 0.00 H new ATOM 236 N CYS A 18 -10.413 -6.756 -6.614 1.00 0.00 N ATOM 237 CA CYS A 18 -11.413 -6.265 -5.674 1.00 0.00 C ATOM 238 C CYS A 18 -11.967 -4.916 -6.124 1.00 0.00 C ATOM 239 O CYS A 18 -12.873 -4.365 -5.498 1.00 0.00 O ATOM 240 CB CYS A 18 -10.809 -6.138 -4.274 1.00 0.00 C ATOM 241 SG CYS A 18 -9.509 -4.869 -4.137 1.00 0.00 S ATOM 0 H CYS A 18 -9.453 -6.508 -6.375 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.232 -6.984 -5.646 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.605 -5.905 -3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.393 -7.102 -3.981 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.765 -4.894 -5.203 1.00 0.00 H new ATOM 246 N ASP A 19 -11.416 -4.390 -7.213 1.00 0.00 N ATOM 247 CA ASP A 19 -11.855 -3.107 -7.748 1.00 0.00 C ATOM 248 C ASP A 19 -11.888 -2.044 -6.654 1.00 0.00 C ATOM 249 O ASP A 19 -12.764 -1.180 -6.642 1.00 0.00 O ATOM 250 CB ASP A 19 -13.238 -3.243 -8.386 1.00 0.00 C ATOM 251 CG ASP A 19 -14.337 -3.415 -7.356 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.826 -2.392 -6.834 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.708 -4.573 -7.071 1.00 0.00 O ATOM 0 H ASP A 19 -10.665 -4.833 -7.742 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.141 -2.796 -8.510 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.445 -2.359 -8.989 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.241 -4.098 -9.062 1.00 0.00 H new ATOM 258 N MET A 20 -10.929 -2.117 -5.737 1.00 0.00 N ATOM 259 CA MET A 20 -10.849 -1.160 -4.639 1.00 0.00 C ATOM 260 C MET A 20 -10.111 0.103 -5.071 1.00 0.00 C ATOM 261 O MET A 20 -9.147 0.039 -5.836 1.00 0.00 O ATOM 262 CB MET A 20 -10.144 -1.790 -3.436 1.00 0.00 C ATOM 263 CG MET A 20 -9.773 -0.788 -2.356 1.00 0.00 C ATOM 264 SD MET A 20 -11.140 -0.437 -1.234 1.00 0.00 S ATOM 265 CE MET A 20 -10.817 -1.619 0.073 1.00 0.00 C ATOM 0 H MET A 20 -10.197 -2.828 -5.732 1.00 0.00 H new ATOM 0 HA MET A 20 -11.865 -0.886 -4.354 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.791 -2.554 -3.005 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.240 -2.294 -3.778 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.928 -1.172 -1.784 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.445 0.140 -2.824 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.580 -1.525 0.845 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.838 -2.629 -0.337 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.836 -1.423 0.506 1.00 0.00 H new ATOM 275 N CYS A 21 -10.568 1.248 -4.578 1.00 0.00 N ATOM 276 CA CYS A 21 -9.951 2.526 -4.914 1.00 0.00 C ATOM 277 C CYS A 21 -8.976 2.962 -3.825 1.00 0.00 C ATOM 278 O CYS A 21 -9.239 2.789 -2.635 1.00 0.00 O ATOM 279 CB CYS A 21 -11.025 3.597 -5.113 1.00 0.00 C ATOM 280 SG CYS A 21 -11.834 4.124 -3.585 1.00 0.00 S ATOM 0 H CYS A 21 -11.364 1.318 -3.944 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.396 2.401 -5.844 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.572 4.466 -5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.781 3.215 -5.799 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.109 3.770 -2.566 1.00 0.00 H new ATOM 286 N PHE A 22 -7.848 3.528 -4.241 1.00 0.00 N ATOM 287 CA PHE A 22 -6.831 3.987 -3.302 1.00 0.00 C ATOM 288 C PHE A 22 -6.385 5.408 -3.634 1.00 0.00 C ATOM 289 O PHE A 22 -6.779 5.971 -4.656 1.00 0.00 O ATOM 290 CB PHE A 22 -5.626 3.045 -3.322 1.00 0.00 C ATOM 291 CG PHE A 22 -5.955 1.642 -2.897 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.392 0.708 -3.823 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.828 1.257 -1.572 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.695 -0.584 -3.436 1.00 0.00 C ATOM 295 CE2 PHE A 22 -6.129 -0.033 -1.179 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.564 -0.954 -2.112 1.00 0.00 C ATOM 0 H PHE A 22 -7.615 3.680 -5.222 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.268 3.986 -2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.209 3.023 -4.329 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.853 3.443 -2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.497 0.993 -4.859 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.490 1.973 -0.838 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.034 -1.303 -4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.024 -0.321 -0.143 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.801 -1.962 -1.806 1.00 0.00 H new ATOM 306 N SER A 23 -5.562 5.982 -2.763 1.00 0.00 N ATOM 307 CA SER A 23 -5.065 7.339 -2.961 1.00 0.00 C ATOM 308 C SER A 23 -3.602 7.325 -3.393 1.00 0.00 C ATOM 309 O SER A 23 -3.202 8.068 -4.289 1.00 0.00 O ATOM 310 CB SER A 23 -5.221 8.154 -1.675 1.00 0.00 C ATOM 311 OG SER A 23 -4.531 7.544 -0.598 1.00 0.00 O ATOM 0 H SER A 23 -5.225 5.529 -1.913 1.00 0.00 H new ATOM 0 HA SER A 23 -5.654 7.803 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.839 9.163 -1.831 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.278 8.249 -1.427 1.00 0.00 H new ATOM 0 HG SER A 23 -4.645 8.085 0.211 1.00 0.00 H new ATOM 317 N GLN A 24 -2.810 6.473 -2.750 1.00 0.00 N ATOM 318 CA GLN A 24 -1.391 6.362 -3.067 1.00 0.00 C ATOM 319 C GLN A 24 -1.149 5.271 -4.104 1.00 0.00 C ATOM 320 O GLN A 24 -1.655 4.156 -3.976 1.00 0.00 O ATOM 321 CB GLN A 24 -0.586 6.066 -1.801 1.00 0.00 C ATOM 322 CG GLN A 24 -0.296 7.301 -0.961 1.00 0.00 C ATOM 323 CD GLN A 24 0.469 6.978 0.307 1.00 0.00 C ATOM 324 OE1 GLN A 24 1.700 7.002 0.325 1.00 0.00 O ATOM 325 NE2 GLN A 24 -0.257 6.673 1.376 1.00 0.00 N ATOM 0 H GLN A 24 -3.127 5.850 -2.007 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.062 7.314 -3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.132 5.344 -1.194 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.358 5.598 -2.082 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.277 8.013 -1.555 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.236 7.787 -0.700 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.275 6.665 1.316 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.203 6.446 2.257 1.00 0.00 H new ATOM 334 N ALA A 25 -0.373 5.600 -5.132 1.00 0.00 N ATOM 335 CA ALA A 25 -0.063 4.647 -6.190 1.00 0.00 C ATOM 336 C ALA A 25 0.750 3.474 -5.653 1.00 0.00 C ATOM 337 O ALA A 25 0.436 2.314 -5.919 1.00 0.00 O ATOM 338 CB ALA A 25 0.687 5.338 -7.319 1.00 0.00 C ATOM 0 H ALA A 25 0.052 6.519 -5.254 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.003 4.255 -6.578 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.912 4.614 -8.103 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.070 6.137 -7.730 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.617 5.758 -6.935 1.00 0.00 H new ATOM 344 N SER A 26 1.797 3.784 -4.894 1.00 0.00 N ATOM 345 CA SER A 26 2.658 2.756 -4.323 1.00 0.00 C ATOM 346 C SER A 26 1.839 1.735 -3.538 1.00 0.00 C ATOM 347 O SER A 26 2.250 0.586 -3.375 1.00 0.00 O ATOM 348 CB SER A 26 3.711 3.390 -3.412 1.00 0.00 C ATOM 349 OG SER A 26 3.141 3.793 -2.178 1.00 0.00 O ATOM 0 H SER A 26 2.069 4.739 -4.661 1.00 0.00 H new ATOM 0 HA SER A 26 3.159 2.241 -5.143 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.515 2.677 -3.229 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.156 4.252 -3.910 1.00 0.00 H new ATOM 0 HG SER A 26 3.834 4.194 -1.613 1.00 0.00 H new ATOM 355 N SER A 27 0.677 2.164 -3.056 1.00 0.00 N ATOM 356 CA SER A 27 -0.200 1.290 -2.285 1.00 0.00 C ATOM 357 C SER A 27 -0.989 0.364 -3.205 1.00 0.00 C ATOM 358 O SER A 27 -1.067 -0.843 -2.972 1.00 0.00 O ATOM 359 CB SER A 27 -1.161 2.121 -1.432 1.00 0.00 C ATOM 360 OG SER A 27 -1.914 1.294 -0.561 1.00 0.00 O ATOM 0 H SER A 27 0.321 3.111 -3.186 1.00 0.00 H new ATOM 0 HA SER A 27 0.421 0.679 -1.630 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.598 2.850 -0.850 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.835 2.682 -2.079 1.00 0.00 H new ATOM 0 HG SER A 27 -2.519 1.848 -0.026 1.00 0.00 H new ATOM 366 N LEU A 28 -1.574 0.938 -4.251 1.00 0.00 N ATOM 367 CA LEU A 28 -2.358 0.165 -5.208 1.00 0.00 C ATOM 368 C LEU A 28 -1.463 -0.765 -6.020 1.00 0.00 C ATOM 369 O LEU A 28 -1.722 -1.965 -6.115 1.00 0.00 O ATOM 370 CB LEU A 28 -3.123 1.102 -6.145 1.00 0.00 C ATOM 371 CG LEU A 28 -3.975 0.427 -7.220 1.00 0.00 C ATOM 372 CD1 LEU A 28 -3.101 -0.059 -8.366 1.00 0.00 C ATOM 373 CD2 LEU A 28 -4.768 -0.728 -6.625 1.00 0.00 C ATOM 0 H LEU A 28 -1.520 1.935 -4.458 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.071 -0.443 -4.650 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.772 1.737 -5.541 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.404 1.757 -6.637 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.679 1.161 -7.612 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.724 -0.537 -9.122 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.578 0.788 -8.810 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.373 -0.777 -7.989 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.369 -1.197 -7.405 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.081 -1.463 -6.205 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.423 -0.353 -5.839 1.00 0.00 H new ATOM 385 N ARG A 29 -0.408 -0.204 -6.603 1.00 0.00 N ATOM 386 CA ARG A 29 0.526 -0.983 -7.406 1.00 0.00 C ATOM 387 C ARG A 29 0.936 -2.260 -6.678 1.00 0.00 C ATOM 388 O ARG A 29 0.861 -3.356 -7.234 1.00 0.00 O ATOM 389 CB ARG A 29 1.766 -0.151 -7.736 1.00 0.00 C ATOM 390 CG ARG A 29 1.589 0.753 -8.944 1.00 0.00 C ATOM 391 CD ARG A 29 2.885 1.465 -9.302 1.00 0.00 C ATOM 392 NE ARG A 29 2.766 2.229 -10.541 1.00 0.00 N ATOM 393 CZ ARG A 29 2.940 1.702 -11.748 1.00 0.00 C ATOM 394 NH1 ARG A 29 3.239 0.417 -11.878 1.00 0.00 N ATOM 395 NH2 ARG A 29 2.815 2.462 -12.829 1.00 0.00 N ATOM 0 H ARG A 29 -0.179 0.788 -6.534 1.00 0.00 H new ATOM 0 HA ARG A 29 0.025 -1.259 -8.334 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.024 0.460 -6.871 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.606 -0.822 -7.915 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.250 0.162 -9.795 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.813 1.490 -8.738 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.167 2.134 -8.489 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.685 0.732 -9.404 1.00 0.00 H new ATOM 0 HE ARG A 29 2.537 3.221 -10.476 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.336 -0.170 -11.050 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.372 0.016 -12.806 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.585 3.451 -12.733 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.949 2.057 -13.755 1.00 0.00 H new ATOM 409 N LEU A 30 1.369 -2.110 -5.431 1.00 0.00 N ATOM 410 CA LEU A 30 1.791 -3.251 -4.626 1.00 0.00 C ATOM 411 C LEU A 30 0.587 -4.051 -4.140 1.00 0.00 C ATOM 412 O LEU A 30 0.595 -5.282 -4.165 1.00 0.00 O ATOM 413 CB LEU A 30 2.619 -2.777 -3.430 1.00 0.00 C ATOM 414 CG LEU A 30 2.874 -3.816 -2.336 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.764 -4.933 -2.858 1.00 0.00 C ATOM 416 CD2 LEU A 30 3.499 -3.160 -1.114 1.00 0.00 C ATOM 0 H LEU A 30 1.437 -1.210 -4.956 1.00 0.00 H new ATOM 0 HA LEU A 30 2.405 -3.899 -5.252 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.582 -2.422 -3.798 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.115 -1.922 -2.980 1.00 0.00 H new ATOM 0 HG LEU A 30 1.918 -4.249 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.934 -5.662 -2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.278 -5.421 -3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.719 -4.517 -3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.674 -3.913 -0.346 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.447 -2.700 -1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.825 -2.396 -0.726 1.00 0.00 H new ATOM 428 N HIS A 31 -0.449 -3.343 -3.700 1.00 0.00 N ATOM 429 CA HIS A 31 -1.663 -3.987 -3.211 1.00 0.00 C ATOM 430 C HIS A 31 -2.180 -5.008 -4.220 1.00 0.00 C ATOM 431 O HIS A 31 -2.986 -5.874 -3.881 1.00 0.00 O ATOM 432 CB HIS A 31 -2.742 -2.941 -2.929 1.00 0.00 C ATOM 433 CG HIS A 31 -4.133 -3.494 -2.953 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.810 -3.879 -1.815 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.976 -3.725 -3.986 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.009 -4.324 -2.147 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.135 -4.241 -3.460 1.00 0.00 N ATOM 0 H HIS A 31 -0.472 -2.324 -3.672 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.421 -4.508 -2.285 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.555 -2.492 -1.953 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.664 -2.143 -3.667 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.775 -3.538 -5.031 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.758 -4.693 -1.462 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.959 -4.515 -3.995 1.00 0.00 H new ATOM 445 N GLN A 32 -1.710 -4.900 -5.458 1.00 0.00 N ATOM 446 CA GLN A 32 -2.127 -5.814 -6.516 1.00 0.00 C ATOM 447 C GLN A 32 -1.323 -7.109 -6.463 1.00 0.00 C ATOM 448 O GLN A 32 -1.279 -7.862 -7.435 1.00 0.00 O ATOM 449 CB GLN A 32 -1.962 -5.152 -7.885 1.00 0.00 C ATOM 450 CG GLN A 32 -2.875 -3.955 -8.096 1.00 0.00 C ATOM 451 CD GLN A 32 -4.220 -4.342 -8.680 1.00 0.00 C ATOM 452 OE1 GLN A 32 -4.639 -5.497 -8.590 1.00 0.00 O ATOM 453 NE2 GLN A 32 -4.904 -3.377 -9.282 1.00 0.00 N ATOM 0 H GLN A 32 -1.041 -4.189 -5.754 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.179 -6.054 -6.362 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.926 -4.834 -8.003 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.159 -5.890 -8.662 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.029 -3.448 -7.143 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.386 -3.243 -8.761 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.518 -2.434 -9.333 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.815 -3.578 -9.693 1.00 0.00 H new ATOM 462 N ASN A 33 -0.689 -7.361 -5.323 1.00 0.00 N ATOM 463 CA ASN A 33 0.114 -8.565 -5.144 1.00 0.00 C ATOM 464 C ASN A 33 -0.471 -9.451 -4.049 1.00 0.00 C ATOM 465 O ASN A 33 0.171 -10.397 -3.592 1.00 0.00 O ATOM 466 CB ASN A 33 1.557 -8.194 -4.799 1.00 0.00 C ATOM 467 CG ASN A 33 2.202 -7.328 -5.864 1.00 0.00 C ATOM 468 OD1 ASN A 33 1.692 -7.211 -6.978 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.331 -6.715 -5.525 1.00 0.00 N ATOM 0 H ASN A 33 -0.716 -6.747 -4.509 1.00 0.00 H new ATOM 0 HA ASN A 33 0.103 -9.121 -6.081 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.575 -7.666 -3.845 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.143 -9.104 -4.671 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.810 -6.119 -6.200 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.718 -6.840 -4.590 1.00 0.00 H new ATOM 476 N VAL A 34 -1.695 -9.140 -3.633 1.00 0.00 N ATOM 477 CA VAL A 34 -2.367 -9.908 -2.593 1.00 0.00 C ATOM 478 C VAL A 34 -3.363 -10.894 -3.195 1.00 0.00 C ATOM 479 O VAL A 34 -3.648 -11.940 -2.611 1.00 0.00 O ATOM 480 CB VAL A 34 -3.107 -8.988 -1.604 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.135 -8.022 -0.944 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.223 -8.233 -2.312 1.00 0.00 C ATOM 0 H VAL A 34 -2.241 -8.361 -4.001 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.594 -10.458 -2.057 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.554 -9.606 -0.825 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.676 -7.380 -0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.375 -8.584 -0.402 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.657 -7.408 -1.708 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.735 -7.588 -1.598 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.801 -7.625 -3.112 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.933 -8.944 -2.733 1.00 0.00 H new ATOM 492 N HIS A 35 -3.889 -10.553 -4.367 1.00 0.00 N ATOM 493 CA HIS A 35 -4.853 -11.409 -5.050 1.00 0.00 C ATOM 494 C HIS A 35 -4.142 -12.491 -5.857 1.00 0.00 C ATOM 495 O HIS A 35 -4.704 -13.044 -6.803 1.00 0.00 O ATOM 496 CB HIS A 35 -5.746 -10.575 -5.969 1.00 0.00 C ATOM 497 CG HIS A 35 -6.272 -9.330 -5.324 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.140 -9.346 -4.253 1.00 0.00 N ATOM 499 CD2 HIS A 35 -6.046 -8.025 -5.604 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.427 -8.105 -3.903 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.775 -7.284 -4.707 1.00 0.00 N ATOM 0 H HIS A 35 -3.664 -9.691 -4.863 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.473 -11.892 -4.294 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.181 -10.302 -6.861 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.586 -11.186 -6.299 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.504 -10.185 -3.801 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.411 -7.639 -6.387 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.083 -7.811 -3.097 1.00 0.00 H new