USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 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 65:sc= -4.18! USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= -0.534 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.842 K(o=-5.9,f=-6.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.33 K(o=-5.9,f=-6.9) USER MOD Single : A 12 THR OG1 : rot -28:sc= 0.414 USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0286) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 26:sc= 0.0508 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0689 USER MOD Single : A 24 GLN : amide:sc= -1.13 K(o=-1.1,f=-5.5!) 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 32 GLN : amide:sc= -3.13 X(o=-3.1,f=-3.4!) USER MOD Single : A 33 ASN : amide:sc= -2.7! C(o=-2.7!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.763 9.054 -9.056 1.00 0.00 N ATOM 128 CA THR A 12 -7.540 7.927 -8.556 1.00 0.00 C ATOM 129 C THR A 12 -6.917 6.601 -8.975 1.00 0.00 C ATOM 130 O THR A 12 -6.807 6.305 -10.165 1.00 0.00 O ATOM 131 CB THR A 12 -8.995 7.980 -9.059 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.031 8.479 -10.401 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.847 8.864 -8.161 1.00 0.00 C ATOM 0 HA THR A 12 -7.537 7.999 -7.468 1.00 0.00 H new ATOM 0 HB THR A 12 -9.401 6.969 -9.036 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.267 9.075 -10.549 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.870 8.886 -8.537 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.841 8.465 -7.147 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.441 9.876 -8.155 1.00 0.00 H new ATOM 141 N TRP A 13 -6.512 5.806 -7.992 1.00 0.00 N ATOM 142 CA TRP A 13 -5.900 4.509 -8.260 1.00 0.00 C ATOM 143 C TRP A 13 -6.733 3.380 -7.664 1.00 0.00 C ATOM 144 O TRP A 13 -6.640 3.090 -6.471 1.00 0.00 O ATOM 145 CB TRP A 13 -4.479 4.465 -7.693 1.00 0.00 C ATOM 146 CG TRP A 13 -3.721 5.743 -7.891 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.255 6.579 -6.917 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.344 6.331 -9.141 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.611 7.651 -7.486 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.651 7.522 -8.849 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.522 5.966 -10.478 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.138 8.348 -9.846 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.014 6.788 -11.466 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.328 7.967 -11.146 1.00 0.00 C ATOM 0 H TRP A 13 -6.596 6.036 -7.002 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.857 4.372 -9.341 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.527 4.241 -6.627 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.932 3.649 -8.166 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.375 6.421 -5.855 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.174 8.419 -6.976 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.047 5.058 -10.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.609 9.257 -9.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.148 6.517 -12.503 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.942 8.587 -11.941 1.00 0.00 H new ATOM 165 N LYS A 14 -7.546 2.745 -8.501 1.00 0.00 N ATOM 166 CA LYS A 14 -8.396 1.646 -8.057 1.00 0.00 C ATOM 167 C LYS A 14 -8.033 0.353 -8.779 1.00 0.00 C ATOM 168 O LYS A 14 -7.400 0.376 -9.836 1.00 0.00 O ATOM 169 CB LYS A 14 -9.869 1.983 -8.300 1.00 0.00 C ATOM 170 CG LYS A 14 -10.119 2.711 -9.609 1.00 0.00 C ATOM 171 CD LYS A 14 -11.534 3.258 -9.682 1.00 0.00 C ATOM 172 CE LYS A 14 -12.565 2.140 -9.673 1.00 0.00 C ATOM 173 NZ LYS A 14 -12.574 1.384 -10.956 1.00 0.00 N ATOM 0 H LYS A 14 -7.634 2.972 -9.491 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.234 1.503 -6.989 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.450 1.061 -8.290 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.233 2.598 -7.477 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.406 3.529 -9.713 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.948 2.031 -10.443 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.711 3.925 -8.838 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.649 3.853 -10.588 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.353 1.457 -8.850 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.554 2.560 -9.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.356 0.699 -10.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.700 2.046 -11.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.672 0.879 -11.068 1.00 0.00 H new ATOM 187 N CYS A 15 -8.439 -0.774 -8.204 1.00 0.00 N ATOM 188 CA CYS A 15 -8.158 -2.078 -8.793 1.00 0.00 C ATOM 189 C CYS A 15 -9.351 -2.578 -9.603 1.00 0.00 C ATOM 190 O CYS A 15 -10.488 -2.552 -9.132 1.00 0.00 O ATOM 191 CB CYS A 15 -7.809 -3.090 -7.700 1.00 0.00 C ATOM 192 SG CYS A 15 -7.479 -4.771 -8.321 1.00 0.00 S ATOM 0 H CYS A 15 -8.964 -0.811 -7.330 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.306 -1.970 -9.464 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.932 -2.736 -7.158 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.630 -3.133 -6.984 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.412 -4.758 -9.063 1.00 0.00 H new ATOM 197 N ARG A 16 -9.082 -3.032 -10.823 1.00 0.00 N ATOM 198 CA ARG A 16 -10.133 -3.536 -11.699 1.00 0.00 C ATOM 199 C ARG A 16 -10.321 -5.039 -11.512 1.00 0.00 C ATOM 200 O ARG A 16 -10.655 -5.754 -12.456 1.00 0.00 O ATOM 201 CB ARG A 16 -9.798 -3.231 -13.160 1.00 0.00 C ATOM 202 CG ARG A 16 -9.632 -1.748 -13.450 1.00 0.00 C ATOM 203 CD ARG A 16 -10.977 -1.059 -13.620 1.00 0.00 C ATOM 204 NE ARG A 16 -10.869 0.163 -14.412 1.00 0.00 N ATOM 205 CZ ARG A 16 -10.723 0.173 -15.732 1.00 0.00 C ATOM 206 NH1 ARG A 16 -10.667 -0.969 -16.405 1.00 0.00 N ATOM 207 NH2 ARG A 16 -10.633 1.326 -16.382 1.00 0.00 N ATOM 0 H ARG A 16 -8.146 -3.061 -11.227 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.064 -3.035 -11.435 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.878 -3.750 -13.429 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.588 -3.631 -13.796 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.081 -1.277 -12.636 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.038 -1.617 -14.355 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.676 -1.743 -14.102 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.389 -0.820 -12.639 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.908 1.058 -13.925 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.736 -1.857 -15.909 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.555 -0.959 -17.419 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.676 2.206 -15.868 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.521 1.333 -17.396 1.00 0.00 H new ATOM 221 N GLU A 17 -10.104 -5.510 -10.288 1.00 0.00 N ATOM 222 CA GLU A 17 -10.249 -6.927 -9.979 1.00 0.00 C ATOM 223 C GLU A 17 -11.098 -7.127 -8.727 1.00 0.00 C ATOM 224 O GLU A 17 -12.121 -7.813 -8.759 1.00 0.00 O ATOM 225 CB GLU A 17 -8.875 -7.573 -9.785 1.00 0.00 C ATOM 226 CG GLU A 17 -7.950 -7.404 -10.978 1.00 0.00 C ATOM 227 CD GLU A 17 -7.167 -6.106 -10.930 1.00 0.00 C ATOM 228 OE1 GLU A 17 -7.706 -5.073 -11.380 1.00 0.00 O ATOM 229 OE2 GLU A 17 -6.017 -6.123 -10.445 1.00 0.00 O ATOM 0 H GLU A 17 -9.827 -4.931 -9.495 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.752 -7.406 -10.819 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.401 -7.141 -8.904 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.008 -8.637 -9.586 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.254 -8.242 -11.015 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.537 -7.436 -11.896 1.00 0.00 H new ATOM 236 N CYS A 18 -10.668 -6.524 -7.624 1.00 0.00 N ATOM 237 CA CYS A 18 -11.386 -6.635 -6.361 1.00 0.00 C ATOM 238 C CYS A 18 -12.337 -5.457 -6.170 1.00 0.00 C ATOM 239 O CYS A 18 -13.205 -5.481 -5.298 1.00 0.00 O ATOM 240 CB CYS A 18 -10.400 -6.703 -5.193 1.00 0.00 C ATOM 241 SG CYS A 18 -9.366 -5.215 -5.006 1.00 0.00 S ATOM 0 H CYS A 18 -9.824 -5.953 -7.580 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.973 -7.553 -6.386 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.957 -6.864 -4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.751 -7.568 -5.329 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.634 -5.059 -6.069 1.00 0.00 H new ATOM 246 N ASP A 19 -12.165 -4.427 -6.991 1.00 0.00 N ATOM 247 CA ASP A 19 -13.008 -3.239 -6.915 1.00 0.00 C ATOM 248 C ASP A 19 -12.642 -2.391 -5.701 1.00 0.00 C ATOM 249 O ASP A 19 -13.497 -2.069 -4.876 1.00 0.00 O ATOM 250 CB ASP A 19 -14.483 -3.638 -6.848 1.00 0.00 C ATOM 251 CG ASP A 19 -14.780 -4.892 -7.645 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.462 -4.918 -8.853 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.331 -5.849 -7.062 1.00 0.00 O ATOM 0 H ASP A 19 -11.449 -4.390 -7.717 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.841 -2.646 -7.814 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.767 -3.797 -5.808 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -15.096 -2.818 -7.224 1.00 0.00 H new ATOM 258 N MET A 20 -11.367 -2.032 -5.599 1.00 0.00 N ATOM 259 CA MET A 20 -10.888 -1.221 -4.485 1.00 0.00 C ATOM 260 C MET A 20 -10.312 0.101 -4.984 1.00 0.00 C ATOM 261 O MET A 20 -9.941 0.225 -6.151 1.00 0.00 O ATOM 262 CB MET A 20 -9.828 -1.984 -3.689 1.00 0.00 C ATOM 263 CG MET A 20 -10.405 -2.833 -2.567 1.00 0.00 C ATOM 264 SD MET A 20 -10.869 -1.856 -1.125 1.00 0.00 S ATOM 265 CE MET A 20 -9.628 -2.384 0.055 1.00 0.00 C ATOM 0 H MET A 20 -10.647 -2.289 -6.274 1.00 0.00 H new ATOM 0 HA MET A 20 -11.735 -1.006 -3.834 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.268 -2.626 -4.368 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.119 -1.271 -3.267 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.280 -3.368 -2.935 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.673 -3.584 -2.272 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.782 -1.866 1.002 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.710 -3.459 0.212 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.636 -2.148 -0.330 1.00 0.00 H new ATOM 275 N CYS A 21 -10.241 1.083 -4.093 1.00 0.00 N ATOM 276 CA CYS A 21 -9.712 2.396 -4.444 1.00 0.00 C ATOM 277 C CYS A 21 -8.683 2.859 -3.417 1.00 0.00 C ATOM 278 O CYS A 21 -8.875 2.693 -2.212 1.00 0.00 O ATOM 279 CB CYS A 21 -10.846 3.417 -4.543 1.00 0.00 C ATOM 280 SG CYS A 21 -11.794 3.619 -3.017 1.00 0.00 S ATOM 0 H CYS A 21 -10.543 0.995 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.221 2.315 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.427 4.382 -4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.524 3.115 -5.342 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.047 3.312 -1.998 1.00 0.00 H new ATOM 286 N PHE A 22 -7.590 3.439 -3.902 1.00 0.00 N ATOM 287 CA PHE A 22 -6.529 3.924 -3.027 1.00 0.00 C ATOM 288 C PHE A 22 -6.160 5.365 -3.366 1.00 0.00 C ATOM 289 O PHE A 22 -6.358 5.819 -4.493 1.00 0.00 O ATOM 290 CB PHE A 22 -5.294 3.029 -3.143 1.00 0.00 C ATOM 291 CG PHE A 22 -5.589 1.571 -2.931 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.083 0.793 -3.965 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.371 0.979 -1.697 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.355 -0.548 -3.774 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.640 -0.362 -1.500 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.134 -1.127 -2.539 1.00 0.00 C ATOM 0 H PHE A 22 -7.416 3.585 -4.896 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.896 3.893 -2.001 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.850 3.162 -4.129 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.551 3.351 -2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.258 1.240 -4.932 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.987 1.572 -0.880 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.740 -1.143 -4.589 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.464 -0.812 -0.534 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.347 -2.175 -2.386 1.00 0.00 H new ATOM 306 N SER A 23 -5.624 6.080 -2.382 1.00 0.00 N ATOM 307 CA SER A 23 -5.231 7.471 -2.574 1.00 0.00 C ATOM 308 C SER A 23 -3.883 7.562 -3.281 1.00 0.00 C ATOM 309 O SER A 23 -3.713 8.344 -4.216 1.00 0.00 O ATOM 310 CB SER A 23 -5.164 8.195 -1.227 1.00 0.00 C ATOM 311 OG SER A 23 -4.172 7.624 -0.391 1.00 0.00 O ATOM 0 H SER A 23 -5.452 5.719 -1.444 1.00 0.00 H new ATOM 0 HA SER A 23 -5.983 7.952 -3.200 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.945 9.251 -1.388 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.134 8.143 -0.733 1.00 0.00 H new ATOM 0 HG SER A 23 -4.147 8.105 0.463 1.00 0.00 H new ATOM 317 N GLN A 24 -2.928 6.757 -2.827 1.00 0.00 N ATOM 318 CA GLN A 24 -1.594 6.747 -3.415 1.00 0.00 C ATOM 319 C GLN A 24 -1.396 5.517 -4.295 1.00 0.00 C ATOM 320 O GLN A 24 -1.833 4.419 -3.951 1.00 0.00 O ATOM 321 CB GLN A 24 -0.529 6.780 -2.317 1.00 0.00 C ATOM 322 CG GLN A 24 -0.484 8.093 -1.552 1.00 0.00 C ATOM 323 CD GLN A 24 -0.609 9.301 -2.459 1.00 0.00 C ATOM 324 OE1 GLN A 24 -1.691 9.604 -2.965 1.00 0.00 O ATOM 325 NE2 GLN A 24 0.499 10.001 -2.670 1.00 0.00 N ATOM 0 H GLN A 24 -3.053 6.103 -2.054 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.492 7.636 -4.037 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.717 5.967 -1.616 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.448 6.596 -2.764 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.290 8.109 -0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.453 8.155 -0.998 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.374 9.715 -2.231 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.475 10.825 -3.271 1.00 0.00 H new ATOM 334 N ALA A 25 -0.735 5.709 -5.432 1.00 0.00 N ATOM 335 CA ALA A 25 -0.478 4.614 -6.360 1.00 0.00 C ATOM 336 C ALA A 25 0.471 3.589 -5.750 1.00 0.00 C ATOM 337 O ALA A 25 0.231 2.384 -5.827 1.00 0.00 O ATOM 338 CB ALA A 25 0.090 5.152 -7.665 1.00 0.00 C ATOM 0 H ALA A 25 -0.368 6.612 -5.733 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.425 4.115 -6.567 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.277 4.324 -8.349 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.624 5.841 -8.116 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.024 5.677 -7.466 1.00 0.00 H new ATOM 344 N SER A 26 1.550 4.074 -5.144 1.00 0.00 N ATOM 345 CA SER A 26 2.538 3.198 -4.525 1.00 0.00 C ATOM 346 C SER A 26 1.858 2.104 -3.708 1.00 0.00 C ATOM 347 O SER A 26 2.213 0.930 -3.806 1.00 0.00 O ATOM 348 CB SER A 26 3.479 4.008 -3.631 1.00 0.00 C ATOM 349 OG SER A 26 4.458 4.684 -4.400 1.00 0.00 O ATOM 0 H SER A 26 1.762 5.069 -5.068 1.00 0.00 H new ATOM 0 HA SER A 26 3.118 2.727 -5.319 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.903 4.731 -3.053 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.967 3.345 -2.917 1.00 0.00 H new ATOM 0 HG SER A 26 5.045 5.195 -3.805 1.00 0.00 H new ATOM 355 N SER A 27 0.878 2.499 -2.902 1.00 0.00 N ATOM 356 CA SER A 27 0.149 1.554 -2.064 1.00 0.00 C ATOM 357 C SER A 27 -0.546 0.496 -2.916 1.00 0.00 C ATOM 358 O SER A 27 -0.547 -0.688 -2.578 1.00 0.00 O ATOM 359 CB SER A 27 -0.880 2.289 -1.204 1.00 0.00 C ATOM 360 OG SER A 27 -0.262 2.915 -0.092 1.00 0.00 O ATOM 0 H SER A 27 0.570 3.467 -2.811 1.00 0.00 H new ATOM 0 HA SER A 27 0.867 1.057 -1.412 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.394 3.037 -1.807 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.636 1.586 -0.855 1.00 0.00 H new ATOM 0 HG SER A 27 -0.941 3.379 0.441 1.00 0.00 H new ATOM 366 N LEU A 28 -1.137 0.933 -4.023 1.00 0.00 N ATOM 367 CA LEU A 28 -1.836 0.025 -4.926 1.00 0.00 C ATOM 368 C LEU A 28 -0.877 -1.006 -5.512 1.00 0.00 C ATOM 369 O LEU A 28 -1.074 -2.211 -5.355 1.00 0.00 O ATOM 370 CB LEU A 28 -2.508 0.812 -6.052 1.00 0.00 C ATOM 371 CG LEU A 28 -3.714 0.142 -6.713 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.591 1.177 -7.399 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.257 -0.916 -7.706 1.00 0.00 C ATOM 0 H LEU A 28 -1.146 1.910 -4.317 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.599 -0.501 -4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.826 1.776 -5.655 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.763 1.014 -6.822 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.304 -0.346 -5.938 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.444 0.681 -7.863 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.947 1.898 -6.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.012 1.695 -8.163 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.128 -1.383 -8.167 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.644 -0.450 -8.477 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.672 -1.674 -7.186 1.00 0.00 H new ATOM 385 N ARG A 29 0.161 -0.524 -6.187 1.00 0.00 N ATOM 386 CA ARG A 29 1.151 -1.404 -6.796 1.00 0.00 C ATOM 387 C ARG A 29 1.412 -2.622 -5.915 1.00 0.00 C ATOM 388 O ARG A 29 1.389 -3.760 -6.387 1.00 0.00 O ATOM 389 CB ARG A 29 2.459 -0.646 -7.036 1.00 0.00 C ATOM 390 CG ARG A 29 2.518 0.053 -8.385 1.00 0.00 C ATOM 391 CD ARG A 29 3.945 0.137 -8.906 1.00 0.00 C ATOM 392 NE ARG A 29 4.311 -1.038 -9.691 1.00 0.00 N ATOM 393 CZ ARG A 29 5.566 -1.426 -9.892 1.00 0.00 C ATOM 394 NH1 ARG A 29 6.569 -0.735 -9.367 1.00 0.00 N ATOM 395 NH2 ARG A 29 5.819 -2.507 -10.618 1.00 0.00 N ATOM 0 H ARG A 29 0.338 0.471 -6.326 1.00 0.00 H new ATOM 0 HA ARG A 29 0.756 -1.747 -7.752 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.591 0.094 -6.247 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.293 -1.344 -6.961 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.898 -0.485 -9.102 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.103 1.057 -8.295 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.055 1.031 -9.519 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.632 0.240 -8.066 1.00 0.00 H new ATOM 0 HE ARG A 29 3.563 -1.591 -10.108 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.378 0.096 -8.808 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.531 -1.035 -9.523 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.050 -3.041 -11.023 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.783 -2.804 -10.772 1.00 0.00 H new ATOM 409 N LEU A 30 1.659 -2.376 -4.633 1.00 0.00 N ATOM 410 CA LEU A 30 1.924 -3.453 -3.685 1.00 0.00 C ATOM 411 C LEU A 30 0.701 -4.351 -3.524 1.00 0.00 C ATOM 412 O LEU A 30 0.818 -5.576 -3.488 1.00 0.00 O ATOM 413 CB LEU A 30 2.328 -2.875 -2.327 1.00 0.00 C ATOM 414 CG LEU A 30 3.449 -1.835 -2.347 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.288 -0.855 -1.195 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.809 -2.515 -2.286 1.00 0.00 C ATOM 0 H LEU A 30 1.681 -1.441 -4.226 1.00 0.00 H new ATOM 0 HA LEU A 30 2.744 -4.055 -4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.448 -2.422 -1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.634 -3.698 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 30 3.386 -1.278 -3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.094 -0.122 -1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.330 -0.344 -1.284 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.324 -1.396 -0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.595 -1.759 -2.301 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.884 -3.098 -1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.924 -3.176 -3.145 1.00 0.00 H new ATOM 428 N HIS A 31 -0.472 -3.733 -3.431 1.00 0.00 N ATOM 429 CA HIS A 31 -1.718 -4.476 -3.278 1.00 0.00 C ATOM 430 C HIS A 31 -1.868 -5.518 -4.382 1.00 0.00 C ATOM 431 O HIS A 31 -2.213 -6.669 -4.119 1.00 0.00 O ATOM 432 CB HIS A 31 -2.912 -3.522 -3.295 1.00 0.00 C ATOM 433 CG HIS A 31 -4.170 -4.145 -3.815 1.00 0.00 C ATOM 434 ND1 HIS A 31 -5.016 -4.900 -3.031 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.725 -4.121 -5.050 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.036 -5.315 -3.761 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.884 -4.855 -4.990 1.00 0.00 N ATOM 0 H HIS A 31 -0.586 -2.720 -3.459 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.689 -4.991 -2.318 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.089 -3.157 -2.283 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.665 -2.655 -3.908 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.330 -3.618 -5.920 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.855 -5.927 -3.412 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.523 -5.018 -5.768 1.00 0.00 H new ATOM 445 N GLN A 32 -1.608 -5.104 -5.618 1.00 0.00 N ATOM 446 CA GLN A 32 -1.716 -6.002 -6.762 1.00 0.00 C ATOM 447 C GLN A 32 -1.174 -7.386 -6.422 1.00 0.00 C ATOM 448 O GLN A 32 -1.587 -8.386 -7.007 1.00 0.00 O ATOM 449 CB GLN A 32 -0.962 -5.426 -7.962 1.00 0.00 C ATOM 450 CG GLN A 32 -1.543 -4.119 -8.476 1.00 0.00 C ATOM 451 CD GLN A 32 -0.517 -3.270 -9.202 1.00 0.00 C ATOM 452 OE1 GLN A 32 0.632 -3.678 -9.376 1.00 0.00 O ATOM 453 NE2 GLN A 32 -0.928 -2.082 -9.630 1.00 0.00 N ATOM 0 H GLN A 32 -1.321 -4.154 -5.853 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.771 -6.099 -7.017 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.080 -5.266 -7.683 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.967 -6.158 -8.769 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.373 -4.334 -9.149 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.951 -3.553 -7.639 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.889 -1.785 -9.464 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.282 -1.467 -10.125 1.00 0.00 H new ATOM 462 N ASN A 33 -0.245 -7.435 -5.472 1.00 0.00 N ATOM 463 CA ASN A 33 0.354 -8.697 -5.054 1.00 0.00 C ATOM 464 C ASN A 33 -0.715 -9.680 -4.587 1.00 0.00 C ATOM 465 O ASN A 33 -0.704 -10.851 -4.964 1.00 0.00 O ATOM 466 CB ASN A 33 1.367 -8.457 -3.933 1.00 0.00 C ATOM 467 CG ASN A 33 2.447 -7.470 -4.330 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.345 -6.802 -5.360 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.489 -7.372 -3.513 1.00 0.00 N ATOM 0 H ASN A 33 0.109 -6.616 -4.978 1.00 0.00 H new ATOM 0 HA ASN A 33 0.867 -9.129 -5.913 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.846 -8.086 -3.050 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.829 -9.405 -3.656 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.247 -6.724 -3.728 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.532 -7.945 -2.670 1.00 0.00 H new ATOM 476 N VAL A 34 -1.639 -9.193 -3.765 1.00 0.00 N ATOM 477 CA VAL A 34 -2.717 -10.027 -3.247 1.00 0.00 C ATOM 478 C VAL A 34 -3.434 -10.762 -4.375 1.00 0.00 C ATOM 479 O VAL A 34 -4.111 -11.764 -4.146 1.00 0.00 O ATOM 480 CB VAL A 34 -3.744 -9.193 -2.459 1.00 0.00 C ATOM 481 CG1 VAL A 34 -3.117 -8.633 -1.191 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.300 -8.074 -3.328 1.00 0.00 C ATOM 0 H VAL A 34 -1.663 -8.225 -3.443 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.259 -10.754 -2.576 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.570 -9.843 -2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.858 -8.047 -0.647 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.772 -9.454 -0.563 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.272 -7.997 -1.453 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.024 -7.494 -2.756 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.486 -7.423 -3.648 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.788 -8.502 -4.204 1.00 0.00 H new ATOM 492 N HIS A 35 -3.280 -10.256 -5.595 1.00 0.00 N ATOM 493 CA HIS A 35 -3.911 -10.864 -6.760 1.00 0.00 C ATOM 494 C HIS A 35 -2.932 -11.775 -7.495 1.00 0.00 C ATOM 495 O HIS A 35 -3.258 -12.914 -7.828 1.00 0.00 O ATOM 496 CB HIS A 35 -4.431 -9.783 -7.708 1.00 0.00 C ATOM 497 CG HIS A 35 -5.652 -9.078 -7.202 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.901 -9.662 -7.176 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.810 -7.832 -6.698 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.775 -8.804 -6.680 1.00 0.00 C ATOM 501 NE2 HIS A 35 -7.138 -7.686 -6.382 1.00 0.00 N ATOM 0 H HIS A 35 -2.724 -9.427 -5.802 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.751 -11.467 -6.414 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.642 -9.050 -7.877 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.657 -10.236 -8.673 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.036 -7.091 -6.568 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.831 -8.986 -6.542 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.564 -6.850 -5.982 1.00 0.00 H new