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 -159:sc= 0.307 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -1.01 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.85 K(o=-4.9,f=-6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.307 K(o=-4.9,f=-4.3) USER MOD Single : A 12 THR OG1 : rot 38:sc= 0.39 USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= -0.0569 (180deg=-0.346) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 25:sc= 0.121 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= 0.529 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -2.96! K(o=-3!,f=-2) USER MOD Single : A 33 ASN : amide:sc= -4.14! C(o=-4.1!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -7.216 8.941 -8.527 1.00 0.00 N ATOM 128 CA THR A 12 -7.986 7.766 -8.138 1.00 0.00 C ATOM 129 C THR A 12 -7.354 6.490 -8.681 1.00 0.00 C ATOM 130 O THR A 12 -7.368 6.243 -9.887 1.00 0.00 O ATOM 131 CB THR A 12 -9.441 7.858 -8.637 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.460 8.145 -10.040 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.204 8.936 -7.883 1.00 0.00 C ATOM 0 HA THR A 12 -7.985 7.733 -7.048 1.00 0.00 H new ATOM 0 HB THR A 12 -9.926 6.899 -8.456 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.729 7.665 -10.482 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.228 8.983 -8.252 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.212 8.699 -6.819 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.719 9.900 -8.036 1.00 0.00 H new ATOM 141 N TRP A 13 -6.801 5.682 -7.784 1.00 0.00 N ATOM 142 CA TRP A 13 -6.164 4.429 -8.173 1.00 0.00 C ATOM 143 C TRP A 13 -7.008 3.233 -7.745 1.00 0.00 C ATOM 144 O TRP A 13 -6.876 2.737 -6.626 1.00 0.00 O ATOM 145 CB TRP A 13 -4.767 4.330 -7.559 1.00 0.00 C ATOM 146 CG TRP A 13 -3.944 5.568 -7.752 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.415 6.361 -6.775 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.559 6.154 -9.000 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.723 7.405 -7.340 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.796 7.300 -8.704 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.782 5.821 -10.339 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.258 8.113 -9.698 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.247 6.629 -11.324 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.492 7.764 -11.000 1.00 0.00 C ATOM 0 H TRP A 13 -6.781 5.872 -6.782 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.076 4.417 -9.259 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.860 4.127 -6.492 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.243 3.482 -8.000 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.524 6.193 -5.714 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.234 8.139 -6.827 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.362 4.948 -10.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.676 8.989 -9.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.414 6.381 -12.362 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.087 8.375 -11.793 1.00 0.00 H new ATOM 165 N LYS A 14 -7.874 2.773 -8.642 1.00 0.00 N ATOM 166 CA LYS A 14 -8.738 1.634 -8.357 1.00 0.00 C ATOM 167 C LYS A 14 -8.048 0.323 -8.722 1.00 0.00 C ATOM 168 O LYS A 14 -7.077 0.311 -9.479 1.00 0.00 O ATOM 169 CB LYS A 14 -10.054 1.761 -9.127 1.00 0.00 C ATOM 170 CG LYS A 14 -10.851 3.004 -8.769 1.00 0.00 C ATOM 171 CD LYS A 14 -11.663 2.799 -7.502 1.00 0.00 C ATOM 172 CE LYS A 14 -12.911 1.971 -7.767 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.895 2.705 -8.611 1.00 0.00 N ATOM 0 H LYS A 14 -7.996 3.172 -9.573 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.949 1.628 -7.288 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.840 1.772 -10.196 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.665 0.879 -8.933 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.172 3.846 -8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.518 3.260 -9.592 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.048 2.302 -6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.948 3.767 -7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.631 1.041 -8.261 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.376 1.701 -6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.837 2.280 -8.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.927 3.703 -8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.609 2.646 -9.609 1.00 0.00 H new ATOM 187 N CYS A 15 -8.557 -0.778 -8.180 1.00 0.00 N ATOM 188 CA CYS A 15 -7.991 -2.095 -8.449 1.00 0.00 C ATOM 189 C CYS A 15 -8.662 -2.739 -9.659 1.00 0.00 C ATOM 190 O CYS A 15 -9.539 -2.144 -10.284 1.00 0.00 O ATOM 191 CB CYS A 15 -8.145 -2.999 -7.225 1.00 0.00 C ATOM 192 SG CYS A 15 -6.832 -4.250 -7.054 1.00 0.00 S ATOM 0 H CYS A 15 -9.361 -0.785 -7.552 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.931 -1.969 -8.668 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.160 -2.379 -6.329 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.109 -3.505 -7.279 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.251 -5.218 -6.294 1.00 0.00 H new ATOM 197 N ARG A 16 -8.243 -3.958 -9.982 1.00 0.00 N ATOM 198 CA ARG A 16 -8.802 -4.682 -11.116 1.00 0.00 C ATOM 199 C ARG A 16 -9.828 -5.712 -10.652 1.00 0.00 C ATOM 200 O ARG A 16 -10.977 -5.699 -11.094 1.00 0.00 O ATOM 201 CB ARG A 16 -7.689 -5.376 -11.905 1.00 0.00 C ATOM 202 CG ARG A 16 -7.098 -4.515 -13.009 1.00 0.00 C ATOM 203 CD ARG A 16 -5.894 -5.185 -13.653 1.00 0.00 C ATOM 204 NE ARG A 16 -4.677 -4.995 -12.867 1.00 0.00 N ATOM 205 CZ ARG A 16 -3.908 -3.916 -12.952 1.00 0.00 C ATOM 206 NH1 ARG A 16 -4.228 -2.934 -13.783 1.00 0.00 N ATOM 207 NH2 ARG A 16 -2.817 -3.817 -12.204 1.00 0.00 N ATOM 0 H ARG A 16 -7.518 -4.465 -9.474 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.302 -3.961 -11.763 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.895 -5.666 -11.218 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.083 -6.293 -12.343 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.857 -4.322 -13.767 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.803 -3.549 -12.600 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.090 -6.251 -13.766 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.746 -4.780 -14.654 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.403 -5.732 -12.217 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.067 -3.006 -14.359 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.636 -2.106 -13.846 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.568 -4.570 -11.563 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.227 -2.988 -12.270 1.00 0.00 H new ATOM 221 N GLU A 17 -9.405 -6.601 -9.759 1.00 0.00 N ATOM 222 CA GLU A 17 -10.287 -7.637 -9.236 1.00 0.00 C ATOM 223 C GLU A 17 -11.310 -7.045 -8.271 1.00 0.00 C ATOM 224 O GLU A 17 -12.489 -6.913 -8.602 1.00 0.00 O ATOM 225 CB GLU A 17 -9.473 -8.723 -8.530 1.00 0.00 C ATOM 226 CG GLU A 17 -8.447 -9.395 -9.428 1.00 0.00 C ATOM 227 CD GLU A 17 -9.085 -10.174 -10.562 1.00 0.00 C ATOM 228 OE1 GLU A 17 -10.079 -10.886 -10.305 1.00 0.00 O ATOM 229 OE2 GLU A 17 -8.591 -10.073 -11.704 1.00 0.00 O ATOM 0 H GLU A 17 -8.457 -6.624 -9.383 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.820 -8.081 -10.076 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.962 -8.283 -7.674 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.154 -9.480 -8.140 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.781 -8.638 -9.842 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.832 -10.068 -8.831 1.00 0.00 H new ATOM 236 N CYS A 18 -10.851 -6.690 -7.076 1.00 0.00 N ATOM 237 CA CYS A 18 -11.724 -6.113 -6.061 1.00 0.00 C ATOM 238 C CYS A 18 -12.063 -4.663 -6.396 1.00 0.00 C ATOM 239 O CYS A 18 -12.933 -4.058 -5.769 1.00 0.00 O ATOM 240 CB CYS A 18 -11.060 -6.188 -4.685 1.00 0.00 C ATOM 241 SG CYS A 18 -9.434 -5.370 -4.598 1.00 0.00 S ATOM 0 H CYS A 18 -9.878 -6.792 -6.786 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.649 -6.689 -6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.723 -5.734 -3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.943 -7.235 -4.406 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.954 -5.486 -3.396 1.00 0.00 H new ATOM 246 N ASP A 19 -11.371 -4.114 -7.387 1.00 0.00 N ATOM 247 CA ASP A 19 -11.599 -2.736 -7.807 1.00 0.00 C ATOM 248 C ASP A 19 -11.618 -1.797 -6.604 1.00 0.00 C ATOM 249 O ASP A 19 -12.477 -0.922 -6.501 1.00 0.00 O ATOM 250 CB ASP A 19 -12.916 -2.626 -8.576 1.00 0.00 C ATOM 251 CG ASP A 19 -13.948 -3.631 -8.103 1.00 0.00 C ATOM 252 OD1 ASP A 19 -13.847 -4.814 -8.492 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.857 -3.235 -7.344 1.00 0.00 O ATOM 0 H ASP A 19 -10.647 -4.602 -7.915 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.779 -2.442 -8.462 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.316 -1.618 -8.463 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.727 -2.777 -9.639 1.00 0.00 H new ATOM 258 N MET A 20 -10.666 -1.987 -5.697 1.00 0.00 N ATOM 259 CA MET A 20 -10.573 -1.158 -4.501 1.00 0.00 C ATOM 260 C MET A 20 -9.910 0.179 -4.817 1.00 0.00 C ATOM 261 O MET A 20 -8.957 0.242 -5.594 1.00 0.00 O ATOM 262 CB MET A 20 -9.787 -1.885 -3.409 1.00 0.00 C ATOM 263 CG MET A 20 -10.253 -1.553 -2.001 1.00 0.00 C ATOM 264 SD MET A 20 -9.607 0.023 -1.409 1.00 0.00 S ATOM 265 CE MET A 20 -9.041 -0.436 0.227 1.00 0.00 C ATOM 0 H MET A 20 -9.948 -2.708 -5.767 1.00 0.00 H new ATOM 0 HA MET A 20 -11.585 -0.967 -4.143 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.872 -2.960 -3.567 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.731 -1.631 -3.503 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.342 -1.526 -1.980 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.941 -2.347 -1.323 1.00 0.00 H new ATOM 0 HE1 MET A 20 -8.614 0.436 0.722 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.882 -0.809 0.811 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.282 -1.214 0.144 1.00 0.00 H new ATOM 275 N CYS A 21 -10.421 1.245 -4.211 1.00 0.00 N ATOM 276 CA CYS A 21 -9.878 2.582 -4.429 1.00 0.00 C ATOM 277 C CYS A 21 -8.718 2.859 -3.479 1.00 0.00 C ATOM 278 O CYS A 21 -8.786 2.545 -2.290 1.00 0.00 O ATOM 279 CB CYS A 21 -10.971 3.635 -4.240 1.00 0.00 C ATOM 280 SG CYS A 21 -11.645 3.707 -2.564 1.00 0.00 S ATOM 0 H CYS A 21 -11.210 1.210 -3.565 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.506 2.634 -5.452 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.567 4.613 -4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.783 3.430 -4.938 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.762 3.258 -1.722 1.00 0.00 H new ATOM 286 N PHE A 22 -7.652 3.448 -4.011 1.00 0.00 N ATOM 287 CA PHE A 22 -6.474 3.765 -3.211 1.00 0.00 C ATOM 288 C PHE A 22 -6.041 5.212 -3.431 1.00 0.00 C ATOM 289 O PHE A 22 -6.128 5.735 -4.542 1.00 0.00 O ATOM 290 CB PHE A 22 -5.325 2.818 -3.559 1.00 0.00 C ATOM 291 CG PHE A 22 -5.615 1.379 -3.239 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.285 0.575 -4.146 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.219 0.832 -2.029 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.554 -0.749 -3.855 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.484 -0.492 -1.732 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.154 -1.283 -2.646 1.00 0.00 C ATOM 0 H PHE A 22 -7.579 3.716 -4.993 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.734 3.638 -2.160 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.101 2.907 -4.622 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.432 3.129 -3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.601 0.988 -5.093 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.698 1.447 -1.310 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.076 -1.365 -4.572 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.168 -0.908 -0.787 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.364 -2.317 -2.415 1.00 0.00 H new ATOM 306 N SER A 23 -5.574 5.852 -2.364 1.00 0.00 N ATOM 307 CA SER A 23 -5.131 7.239 -2.439 1.00 0.00 C ATOM 308 C SER A 23 -3.701 7.325 -2.964 1.00 0.00 C ATOM 309 O SER A 23 -3.350 8.258 -3.686 1.00 0.00 O ATOM 310 CB SER A 23 -5.222 7.901 -1.062 1.00 0.00 C ATOM 311 OG SER A 23 -4.943 9.288 -1.143 1.00 0.00 O ATOM 0 H SER A 23 -5.493 5.432 -1.438 1.00 0.00 H new ATOM 0 HA SER A 23 -5.786 7.767 -3.132 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.219 7.751 -0.648 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.519 7.425 -0.379 1.00 0.00 H new ATOM 0 HG SER A 23 -5.009 9.688 -0.251 1.00 0.00 H new ATOM 317 N GLN A 24 -2.882 6.346 -2.595 1.00 0.00 N ATOM 318 CA GLN A 24 -1.490 6.311 -3.028 1.00 0.00 C ATOM 319 C GLN A 24 -1.278 5.239 -4.092 1.00 0.00 C ATOM 320 O GLN A 24 -1.651 4.081 -3.904 1.00 0.00 O ATOM 321 CB GLN A 24 -0.569 6.051 -1.835 1.00 0.00 C ATOM 322 CG GLN A 24 -0.693 7.092 -0.733 1.00 0.00 C ATOM 323 CD GLN A 24 0.329 6.897 0.370 1.00 0.00 C ATOM 324 OE1 GLN A 24 1.466 7.358 0.267 1.00 0.00 O ATOM 325 NE2 GLN A 24 -0.072 6.212 1.434 1.00 0.00 N ATOM 0 H GLN A 24 -3.158 5.567 -1.997 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.246 7.281 -3.461 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.793 5.068 -1.421 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.464 6.023 -2.183 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.573 8.087 -1.163 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.695 7.047 -0.307 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.024 5.848 1.477 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.572 6.050 2.208 1.00 0.00 H new ATOM 334 N ALA A 25 -0.676 5.633 -5.210 1.00 0.00 N ATOM 335 CA ALA A 25 -0.413 4.705 -6.303 1.00 0.00 C ATOM 336 C ALA A 25 0.465 3.547 -5.841 1.00 0.00 C ATOM 337 O ALA A 25 0.159 2.383 -6.098 1.00 0.00 O ATOM 338 CB ALA A 25 0.241 5.434 -7.467 1.00 0.00 C ATOM 0 H ALA A 25 -0.362 6.588 -5.382 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.366 4.293 -6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.432 4.729 -8.276 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.423 6.223 -7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.183 5.873 -7.138 1.00 0.00 H new ATOM 344 N SER A 26 1.558 3.874 -5.159 1.00 0.00 N ATOM 345 CA SER A 26 2.483 2.861 -4.665 1.00 0.00 C ATOM 346 C SER A 26 1.738 1.776 -3.893 1.00 0.00 C ATOM 347 O SER A 26 1.986 0.585 -4.079 1.00 0.00 O ATOM 348 CB SER A 26 3.545 3.502 -3.770 1.00 0.00 C ATOM 349 OG SER A 26 4.570 4.100 -4.544 1.00 0.00 O ATOM 0 H SER A 26 1.825 4.833 -4.936 1.00 0.00 H new ATOM 0 HA SER A 26 2.972 2.401 -5.524 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.081 4.254 -3.131 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.975 2.747 -3.112 1.00 0.00 H new ATOM 0 HG SER A 26 5.236 4.504 -3.949 1.00 0.00 H new ATOM 355 N SER A 27 0.824 2.198 -3.025 1.00 0.00 N ATOM 356 CA SER A 27 0.045 1.264 -2.220 1.00 0.00 C ATOM 357 C SER A 27 -0.726 0.293 -3.110 1.00 0.00 C ATOM 358 O SER A 27 -0.814 -0.900 -2.816 1.00 0.00 O ATOM 359 CB SER A 27 -0.926 2.024 -1.315 1.00 0.00 C ATOM 360 OG SER A 27 -1.638 1.137 -0.471 1.00 0.00 O ATOM 0 H SER A 27 0.605 3.181 -2.861 1.00 0.00 H new ATOM 0 HA SER A 27 0.736 0.693 -1.600 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.375 2.744 -0.709 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.628 2.592 -1.926 1.00 0.00 H new ATOM 0 HG SER A 27 -2.251 1.648 0.098 1.00 0.00 H new ATOM 366 N LEU A 28 -1.282 0.812 -4.198 1.00 0.00 N ATOM 367 CA LEU A 28 -2.046 -0.008 -5.132 1.00 0.00 C ATOM 368 C LEU A 28 -1.155 -1.055 -5.792 1.00 0.00 C ATOM 369 O LEU A 28 -1.440 -2.252 -5.736 1.00 0.00 O ATOM 370 CB LEU A 28 -2.695 0.872 -6.201 1.00 0.00 C ATOM 371 CG LEU A 28 -3.496 0.140 -7.279 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.950 -0.007 -6.856 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.398 0.873 -8.608 1.00 0.00 C ATOM 0 H LEU A 28 -1.219 1.797 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.826 -0.523 -4.571 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.356 1.583 -5.705 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.912 1.452 -6.690 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.072 -0.856 -7.405 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.504 -0.530 -7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.003 -0.577 -5.928 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.385 0.980 -6.701 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.974 0.337 -9.362 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.795 1.882 -8.497 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.354 0.926 -8.918 1.00 0.00 H new ATOM 385 N ARG A 29 -0.074 -0.597 -6.415 1.00 0.00 N ATOM 386 CA ARG A 29 0.860 -1.495 -7.085 1.00 0.00 C ATOM 387 C ARG A 29 1.226 -2.670 -6.184 1.00 0.00 C ATOM 388 O ARG A 29 1.280 -3.816 -6.631 1.00 0.00 O ATOM 389 CB ARG A 29 2.125 -0.737 -7.492 1.00 0.00 C ATOM 390 CG ARG A 29 2.013 -0.045 -8.840 1.00 0.00 C ATOM 391 CD ARG A 29 3.371 0.421 -9.342 1.00 0.00 C ATOM 392 NE ARG A 29 3.722 1.741 -8.827 1.00 0.00 N ATOM 393 CZ ARG A 29 4.270 1.943 -7.634 1.00 0.00 C ATOM 394 NH1 ARG A 29 4.528 0.915 -6.837 1.00 0.00 N ATOM 395 NH2 ARG A 29 4.561 3.175 -7.235 1.00 0.00 N ATOM 0 H ARG A 29 0.177 0.390 -6.470 1.00 0.00 H new ATOM 0 HA ARG A 29 0.373 -1.884 -7.980 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.354 0.007 -6.729 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.963 -1.434 -7.519 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.571 -0.728 -9.565 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.342 0.810 -8.757 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.134 -0.299 -9.044 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.365 0.447 -10.432 1.00 0.00 H new ATOM 0 HE ARG A 29 3.536 2.553 -9.416 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.306 -0.033 -7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.949 1.073 -5.921 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.364 3.969 -7.845 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.982 3.328 -6.319 1.00 0.00 H new ATOM 409 N LEU A 30 1.477 -2.378 -4.912 1.00 0.00 N ATOM 410 CA LEU A 30 1.838 -3.410 -3.947 1.00 0.00 C ATOM 411 C LEU A 30 0.615 -4.224 -3.536 1.00 0.00 C ATOM 412 O LEU A 30 0.710 -5.428 -3.295 1.00 0.00 O ATOM 413 CB LEU A 30 2.483 -2.779 -2.712 1.00 0.00 C ATOM 414 CG LEU A 30 2.399 -3.593 -1.420 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.616 -3.333 -0.546 1.00 0.00 C ATOM 416 CD2 LEU A 30 1.118 -3.266 -0.666 1.00 0.00 C ATOM 0 H LEU A 30 1.437 -1.435 -4.525 1.00 0.00 H new ATOM 0 HA LEU A 30 2.555 -4.080 -4.421 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.534 -2.591 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.016 -1.810 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 30 2.383 -4.651 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.539 -3.920 0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.519 -3.618 -1.086 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.663 -2.274 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.075 -3.854 0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.103 -2.205 -0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.257 -3.504 -1.291 1.00 0.00 H new ATOM 428 N HIS A 31 -0.533 -3.559 -3.461 1.00 0.00 N ATOM 429 CA HIS A 31 -1.777 -4.222 -3.083 1.00 0.00 C ATOM 430 C HIS A 31 -2.235 -5.183 -4.175 1.00 0.00 C ATOM 431 O HIS A 31 -3.014 -6.101 -3.920 1.00 0.00 O ATOM 432 CB HIS A 31 -2.868 -3.186 -2.808 1.00 0.00 C ATOM 433 CG HIS A 31 -4.255 -3.743 -2.885 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.920 -4.262 -1.794 1.00 0.00 N ATOM 435 CD2 HIS A 31 -5.106 -3.860 -3.932 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.119 -4.675 -2.167 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.256 -4.442 -3.460 1.00 0.00 N ATOM 0 H HIS A 31 -0.628 -2.562 -3.657 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.593 -4.795 -2.174 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.711 -2.759 -1.817 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.772 -2.371 -3.525 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.915 -3.552 -4.950 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.860 -5.126 -1.524 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.082 -4.659 -4.017 1.00 0.00 H new ATOM 445 N GLN A 32 -1.747 -4.964 -5.392 1.00 0.00 N ATOM 446 CA GLN A 32 -2.108 -5.810 -6.523 1.00 0.00 C ATOM 447 C GLN A 32 -1.234 -7.059 -6.570 1.00 0.00 C ATOM 448 O GLN A 32 -1.067 -7.673 -7.623 1.00 0.00 O ATOM 449 CB GLN A 32 -1.975 -5.031 -7.833 1.00 0.00 C ATOM 450 CG GLN A 32 -2.979 -3.899 -7.972 1.00 0.00 C ATOM 451 CD GLN A 32 -2.844 -3.157 -9.287 1.00 0.00 C ATOM 452 OE1 GLN A 32 -1.746 -2.763 -9.681 1.00 0.00 O ATOM 453 NE2 GLN A 32 -3.963 -2.963 -9.975 1.00 0.00 N ATOM 0 H GLN A 32 -1.101 -4.208 -5.620 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.145 -6.119 -6.396 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.967 -4.622 -7.902 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.098 -5.719 -8.669 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.988 -4.302 -7.888 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.846 -3.198 -7.148 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.852 -3.307 -9.611 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.934 -2.470 -10.868 1.00 0.00 H new ATOM 462 N ASN A 33 -0.678 -7.430 -5.420 1.00 0.00 N ATOM 463 CA ASN A 33 0.180 -8.605 -5.330 1.00 0.00 C ATOM 464 C ASN A 33 -0.373 -9.607 -4.321 1.00 0.00 C ATOM 465 O ASN A 33 0.176 -10.694 -4.144 1.00 0.00 O ATOM 466 CB ASN A 33 1.600 -8.197 -4.935 1.00 0.00 C ATOM 467 CG ASN A 33 1.731 -7.926 -3.448 1.00 0.00 C ATOM 468 OD1 ASN A 33 0.734 -7.847 -2.730 1.00 0.00 O ATOM 469 ND2 ASN A 33 2.965 -7.782 -2.979 1.00 0.00 N ATOM 0 H ASN A 33 -0.807 -6.933 -4.538 1.00 0.00 H new ATOM 0 HA ASN A 33 0.206 -9.081 -6.310 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.295 -8.987 -5.220 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.887 -7.304 -5.491 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.115 -7.598 -1.987 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.762 -7.855 -3.611 1.00 0.00 H new ATOM 476 N VAL A 34 -1.464 -9.231 -3.661 1.00 0.00 N ATOM 477 CA VAL A 34 -2.093 -10.096 -2.670 1.00 0.00 C ATOM 478 C VAL A 34 -3.091 -11.045 -3.323 1.00 0.00 C ATOM 479 O VAL A 34 -3.319 -12.155 -2.839 1.00 0.00 O ATOM 480 CB VAL A 34 -2.817 -9.275 -1.586 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.818 -8.460 -0.778 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.869 -8.374 -2.215 1.00 0.00 C ATOM 0 H VAL A 34 -1.930 -8.334 -3.795 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.295 -10.675 -2.205 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.321 -9.964 -0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.347 -7.886 -0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.106 -9.131 -0.297 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.284 -7.778 -1.440 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.371 -7.801 -1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.390 -7.690 -2.916 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.601 -8.984 -2.745 1.00 0.00 H new ATOM 492 N HIS A 35 -3.685 -10.603 -4.427 1.00 0.00 N ATOM 493 CA HIS A 35 -4.659 -11.414 -5.149 1.00 0.00 C ATOM 494 C HIS A 35 -4.019 -12.697 -5.669 1.00 0.00 C ATOM 495 O HIS A 35 -4.480 -13.799 -5.370 1.00 0.00 O ATOM 496 CB HIS A 35 -5.254 -10.619 -6.312 1.00 0.00 C ATOM 497 CG HIS A 35 -5.983 -9.384 -5.883 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.254 -9.408 -5.347 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.613 -8.082 -5.911 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.634 -8.175 -5.065 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.657 -7.351 -5.398 1.00 0.00 N ATOM 0 H HIS A 35 -3.509 -9.688 -4.841 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.457 -11.682 -4.456 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.454 -10.339 -6.997 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.938 -11.260 -6.867 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.813 -10.247 -5.193 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.672 -7.691 -6.270 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.583 -7.889 -4.635 1.00 0.00 H new