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 -163:sc= 0.515 USER MOD Set 1.2: A 18 CYS SG : rot -96:sc= -1.43 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.851 X(o=-1.3,f=-1.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= 0.502 K(o=-1.3,f=-2.9) USER MOD Single : A 12 THR OG1 : rot -25:sc= 0.377 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 163:sc= -0.547 (180deg=-1.53) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.309 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0968 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 32 GLN : amide:sc= -0.89 X(o=-0.89,f=-1.4) USER MOD Single : A 33 ASN : amide:sc= -3.73! C(o=-3.7!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.861 9.045 -8.766 1.00 0.00 N ATOM 128 CA THR A 12 -7.593 7.854 -8.354 1.00 0.00 C ATOM 129 C THR A 12 -6.866 6.585 -8.783 1.00 0.00 C ATOM 130 O THR A 12 -6.639 6.360 -9.972 1.00 0.00 O ATOM 131 CB THR A 12 -9.017 7.839 -8.942 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.998 8.333 -10.286 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.959 8.686 -8.099 1.00 0.00 C ATOM 0 HA THR A 12 -7.656 7.883 -7.266 1.00 0.00 H new ATOM 0 HB THR A 12 -9.377 6.810 -8.939 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.228 8.928 -10.405 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.958 8.660 -8.533 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.994 8.290 -7.084 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.600 9.715 -8.075 1.00 0.00 H new ATOM 141 N TRP A 13 -6.502 5.759 -7.809 1.00 0.00 N ATOM 142 CA TRP A 13 -5.800 4.512 -8.087 1.00 0.00 C ATOM 143 C TRP A 13 -6.525 3.327 -7.457 1.00 0.00 C ATOM 144 O TRP A 13 -6.312 3.006 -6.287 1.00 0.00 O ATOM 145 CB TRP A 13 -4.364 4.583 -7.565 1.00 0.00 C ATOM 146 CG TRP A 13 -3.727 5.925 -7.762 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.297 6.779 -6.787 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.449 6.567 -9.011 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.769 7.914 -7.355 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.850 7.807 -8.718 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.647 6.213 -10.349 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.449 8.694 -9.715 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.248 7.094 -11.336 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.654 8.322 -11.016 1.00 0.00 C ATOM 0 H TRP A 13 -6.681 5.930 -6.820 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.779 4.369 -9.167 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.358 4.338 -6.503 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.764 3.826 -8.070 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.362 6.590 -5.726 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.380 8.707 -6.844 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.103 5.269 -10.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.993 9.642 -9.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.397 6.831 -12.373 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.352 8.988 -11.811 1.00 0.00 H new ATOM 165 N LYS A 14 -7.382 2.680 -8.239 1.00 0.00 N ATOM 166 CA LYS A 14 -8.138 1.529 -7.758 1.00 0.00 C ATOM 167 C LYS A 14 -7.719 0.259 -8.492 1.00 0.00 C ATOM 168 O LYS A 14 -7.090 0.318 -9.548 1.00 0.00 O ATOM 169 CB LYS A 14 -9.638 1.766 -7.942 1.00 0.00 C ATOM 170 CG LYS A 14 -10.072 1.823 -9.396 1.00 0.00 C ATOM 171 CD LYS A 14 -10.108 3.252 -9.912 1.00 0.00 C ATOM 172 CE LYS A 14 -10.634 3.317 -11.337 1.00 0.00 C ATOM 173 NZ LYS A 14 -10.240 4.582 -12.017 1.00 0.00 N ATOM 0 H LYS A 14 -7.571 2.933 -9.209 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.924 1.402 -6.697 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.187 0.970 -7.439 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.912 2.701 -7.453 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.387 1.233 -10.004 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.059 1.373 -9.500 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.739 3.859 -9.262 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.106 3.679 -9.873 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.254 2.467 -11.903 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.721 3.233 -11.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.618 4.588 -12.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.624 5.393 -11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.203 4.650 -12.050 1.00 0.00 H new ATOM 187 N CYS A 15 -8.074 -0.890 -7.926 1.00 0.00 N ATOM 188 CA CYS A 15 -7.737 -2.175 -8.526 1.00 0.00 C ATOM 189 C CYS A 15 -8.748 -2.554 -9.604 1.00 0.00 C ATOM 190 O CYS A 15 -9.679 -1.801 -9.888 1.00 0.00 O ATOM 191 CB CYS A 15 -7.686 -3.265 -7.453 1.00 0.00 C ATOM 192 SG CYS A 15 -6.514 -4.611 -7.815 1.00 0.00 S ATOM 0 H CYS A 15 -8.595 -0.957 -7.052 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.755 -2.085 -8.990 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.416 -2.809 -6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.683 -3.689 -7.333 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.788 -5.638 -7.067 1.00 0.00 H new ATOM 197 N ARG A 16 -8.557 -3.726 -10.201 1.00 0.00 N ATOM 198 CA ARG A 16 -9.451 -4.205 -11.248 1.00 0.00 C ATOM 199 C ARG A 16 -10.410 -5.260 -10.704 1.00 0.00 C ATOM 200 O ARG A 16 -11.626 -5.136 -10.842 1.00 0.00 O ATOM 201 CB ARG A 16 -8.644 -4.784 -12.411 1.00 0.00 C ATOM 202 CG ARG A 16 -9.505 -5.385 -13.510 1.00 0.00 C ATOM 203 CD ARG A 16 -8.658 -6.078 -14.566 1.00 0.00 C ATOM 204 NE ARG A 16 -9.477 -6.754 -15.568 1.00 0.00 N ATOM 205 CZ ARG A 16 -9.010 -7.684 -16.394 1.00 0.00 C ATOM 206 NH1 ARG A 16 -7.736 -8.047 -16.336 1.00 0.00 N ATOM 207 NH2 ARG A 16 -9.818 -8.254 -17.279 1.00 0.00 N ATOM 0 H ARG A 16 -7.791 -4.361 -9.977 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.036 -3.358 -11.607 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.022 -3.997 -12.838 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.970 -5.551 -12.029 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.204 -6.100 -13.076 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.100 -4.601 -13.977 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.018 -5.344 -15.056 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.001 -6.803 -14.085 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.462 -6.498 -15.638 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.112 -7.612 -15.656 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.380 -8.761 -16.971 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.799 -7.978 -17.326 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.458 -8.968 -17.913 1.00 0.00 H new ATOM 221 N GLU A 17 -9.852 -6.297 -10.088 1.00 0.00 N ATOM 222 CA GLU A 17 -10.658 -7.375 -9.525 1.00 0.00 C ATOM 223 C GLU A 17 -11.531 -6.861 -8.383 1.00 0.00 C ATOM 224 O GLU A 17 -12.751 -6.763 -8.516 1.00 0.00 O ATOM 225 CB GLU A 17 -9.758 -8.507 -9.024 1.00 0.00 C ATOM 226 CG GLU A 17 -9.101 -9.301 -10.141 1.00 0.00 C ATOM 227 CD GLU A 17 -10.062 -10.259 -10.818 1.00 0.00 C ATOM 228 OE1 GLU A 17 -11.285 -10.015 -10.757 1.00 0.00 O ATOM 229 OE2 GLU A 17 -9.590 -11.252 -11.410 1.00 0.00 O ATOM 0 H GLU A 17 -8.846 -6.414 -9.966 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.307 -7.759 -10.312 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.983 -8.087 -8.383 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.349 -9.184 -8.407 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.698 -8.612 -10.883 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.259 -9.862 -9.736 1.00 0.00 H new ATOM 236 N CYS A 18 -10.897 -6.536 -7.262 1.00 0.00 N ATOM 237 CA CYS A 18 -11.614 -6.034 -6.096 1.00 0.00 C ATOM 238 C CYS A 18 -12.190 -4.647 -6.367 1.00 0.00 C ATOM 239 O CYS A 18 -13.033 -4.155 -5.616 1.00 0.00 O ATOM 240 CB CYS A 18 -10.684 -5.983 -4.882 1.00 0.00 C ATOM 241 SG CYS A 18 -9.186 -4.977 -5.134 1.00 0.00 S ATOM 0 H CYS A 18 -9.888 -6.611 -7.136 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.438 -6.716 -5.886 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.237 -5.585 -4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.387 -6.999 -4.622 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.201 -5.747 -5.490 1.00 0.00 H new ATOM 246 N ASP A 19 -11.729 -4.021 -7.445 1.00 0.00 N ATOM 247 CA ASP A 19 -12.198 -2.692 -7.816 1.00 0.00 C ATOM 248 C ASP A 19 -12.102 -1.731 -6.635 1.00 0.00 C ATOM 249 O ASP A 19 -12.833 -0.744 -6.564 1.00 0.00 O ATOM 250 CB ASP A 19 -13.641 -2.759 -8.319 1.00 0.00 C ATOM 251 CG ASP A 19 -14.642 -2.899 -7.188 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.965 -1.874 -6.553 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.101 -4.033 -6.939 1.00 0.00 O ATOM 0 H ASP A 19 -11.031 -4.413 -8.077 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.559 -2.319 -8.617 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.866 -1.858 -8.890 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.746 -3.603 -9.000 1.00 0.00 H new ATOM 258 N MET A 20 -11.197 -2.029 -5.709 1.00 0.00 N ATOM 259 CA MET A 20 -11.005 -1.192 -4.530 1.00 0.00 C ATOM 260 C MET A 20 -10.128 0.012 -4.856 1.00 0.00 C ATOM 261 O MET A 20 -9.098 -0.119 -5.518 1.00 0.00 O ATOM 262 CB MET A 20 -10.376 -2.005 -3.398 1.00 0.00 C ATOM 263 CG MET A 20 -10.814 -1.558 -2.012 1.00 0.00 C ATOM 264 SD MET A 20 -9.747 -0.276 -1.327 1.00 0.00 S ATOM 265 CE MET A 20 -8.607 -1.264 -0.363 1.00 0.00 C ATOM 0 H MET A 20 -10.585 -2.844 -5.752 1.00 0.00 H new ATOM 0 HA MET A 20 -11.982 -0.831 -4.208 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.633 -3.056 -3.530 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.291 -1.931 -3.468 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.837 -1.186 -2.061 1.00 0.00 H new ATOM 0 HG3 MET A 20 -10.819 -2.418 -1.342 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.722 -0.672 -0.127 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.090 -1.579 0.562 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.313 -2.143 -0.936 1.00 0.00 H new ATOM 275 N CYS A 21 -10.543 1.184 -4.387 1.00 0.00 N ATOM 276 CA CYS A 21 -9.794 2.413 -4.630 1.00 0.00 C ATOM 277 C CYS A 21 -8.713 2.608 -3.573 1.00 0.00 C ATOM 278 O CYS A 21 -8.879 2.214 -2.418 1.00 0.00 O ATOM 279 CB CYS A 21 -10.738 3.616 -4.640 1.00 0.00 C ATOM 280 SG CYS A 21 -9.899 5.214 -4.534 1.00 0.00 S ATOM 0 H CYS A 21 -11.393 1.309 -3.837 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.313 2.330 -5.605 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.333 3.590 -5.553 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.432 3.526 -3.805 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.781 6.169 -4.552 1.00 0.00 H new ATOM 286 N PHE A 22 -7.603 3.219 -3.975 1.00 0.00 N ATOM 287 CA PHE A 22 -6.492 3.464 -3.063 1.00 0.00 C ATOM 288 C PHE A 22 -6.028 4.916 -3.149 1.00 0.00 C ATOM 289 O PHE A 22 -5.692 5.408 -4.226 1.00 0.00 O ATOM 290 CB PHE A 22 -5.327 2.525 -3.380 1.00 0.00 C ATOM 291 CG PHE A 22 -5.643 1.076 -3.144 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.355 0.347 -4.083 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.230 0.443 -1.982 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.647 -0.987 -3.869 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.519 -0.890 -1.763 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.230 -1.606 -2.707 1.00 0.00 C ATOM 0 H PHE A 22 -7.449 3.553 -4.926 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.839 3.271 -2.048 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.035 2.660 -4.422 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.469 2.805 -2.770 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.686 0.827 -4.992 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.676 0.998 -1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.201 -1.545 -4.610 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.189 -1.372 -0.855 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.459 -2.648 -2.536 1.00 0.00 H new ATOM 306 N SER A 23 -6.014 5.595 -2.007 1.00 0.00 N ATOM 307 CA SER A 23 -5.596 6.991 -1.952 1.00 0.00 C ATOM 308 C SER A 23 -4.223 7.172 -2.592 1.00 0.00 C ATOM 309 O SER A 23 -3.990 8.134 -3.324 1.00 0.00 O ATOM 310 CB SER A 23 -5.565 7.480 -0.503 1.00 0.00 C ATOM 311 OG SER A 23 -4.455 6.939 0.193 1.00 0.00 O ATOM 0 H SER A 23 -6.287 5.201 -1.107 1.00 0.00 H new ATOM 0 HA SER A 23 -6.320 7.584 -2.512 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.515 8.569 -0.484 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.489 7.195 0.001 1.00 0.00 H new ATOM 0 HG SER A 23 -4.456 7.268 1.116 1.00 0.00 H new ATOM 317 N GLN A 24 -3.318 6.240 -2.311 1.00 0.00 N ATOM 318 CA GLN A 24 -1.968 6.297 -2.858 1.00 0.00 C ATOM 319 C GLN A 24 -1.844 5.414 -4.095 1.00 0.00 C ATOM 320 O GLN A 24 -2.538 4.405 -4.222 1.00 0.00 O ATOM 321 CB GLN A 24 -0.949 5.863 -1.803 1.00 0.00 C ATOM 322 CG GLN A 24 -0.742 6.887 -0.699 1.00 0.00 C ATOM 323 CD GLN A 24 0.323 6.466 0.295 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.015 6.011 1.397 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.585 6.617 -0.090 1.00 0.00 N ATOM 0 H GLN A 24 -3.495 5.437 -1.708 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.764 7.328 -3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.277 4.923 -1.359 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.006 5.669 -2.291 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.462 7.842 -1.143 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.684 7.044 -0.173 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.795 6.998 -1.013 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.345 6.352 0.537 1.00 0.00 H new ATOM 334 N ALA A 25 -0.957 5.802 -5.006 1.00 0.00 N ATOM 335 CA ALA A 25 -0.742 5.044 -6.233 1.00 0.00 C ATOM 336 C ALA A 25 0.199 3.868 -5.994 1.00 0.00 C ATOM 337 O ALA A 25 -0.081 2.744 -6.410 1.00 0.00 O ATOM 338 CB ALA A 25 -0.190 5.951 -7.323 1.00 0.00 C ATOM 0 H ALA A 25 -0.376 6.636 -4.918 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.703 4.646 -6.558 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.034 5.372 -8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.899 6.755 -7.521 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.759 6.376 -6.996 1.00 0.00 H new ATOM 344 N SER A 26 1.314 4.135 -5.322 1.00 0.00 N ATOM 345 CA SER A 26 2.298 3.099 -5.032 1.00 0.00 C ATOM 346 C SER A 26 1.663 1.947 -4.258 1.00 0.00 C ATOM 347 O SER A 26 1.871 0.778 -4.582 1.00 0.00 O ATOM 348 CB SER A 26 3.464 3.683 -4.233 1.00 0.00 C ATOM 349 OG SER A 26 4.613 2.859 -4.331 1.00 0.00 O ATOM 0 H SER A 26 1.559 5.060 -4.968 1.00 0.00 H new ATOM 0 HA SER A 26 2.673 2.714 -5.980 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.697 4.682 -4.601 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.176 3.788 -3.187 1.00 0.00 H new ATOM 0 HG SER A 26 5.345 3.255 -3.813 1.00 0.00 H new ATOM 355 N SER A 27 0.887 2.288 -3.234 1.00 0.00 N ATOM 356 CA SER A 27 0.223 1.284 -2.411 1.00 0.00 C ATOM 357 C SER A 27 -0.618 0.345 -3.271 1.00 0.00 C ATOM 358 O SER A 27 -0.706 -0.853 -3.000 1.00 0.00 O ATOM 359 CB SER A 27 -0.660 1.958 -1.360 1.00 0.00 C ATOM 360 OG SER A 27 -1.089 1.028 -0.381 1.00 0.00 O ATOM 0 H SER A 27 0.703 3.252 -2.955 1.00 0.00 H new ATOM 0 HA SER A 27 0.992 0.697 -1.908 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.108 2.766 -0.881 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.527 2.408 -1.844 1.00 0.00 H new ATOM 0 HG SER A 27 -1.651 1.484 0.280 1.00 0.00 H new ATOM 366 N LEU A 28 -1.234 0.898 -4.310 1.00 0.00 N ATOM 367 CA LEU A 28 -2.068 0.112 -5.212 1.00 0.00 C ATOM 368 C LEU A 28 -1.237 -0.931 -5.953 1.00 0.00 C ATOM 369 O LEU A 28 -1.626 -2.095 -6.048 1.00 0.00 O ATOM 370 CB LEU A 28 -2.771 1.027 -6.216 1.00 0.00 C ATOM 371 CG LEU A 28 -3.432 0.333 -7.408 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.760 -0.284 -6.998 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.629 1.315 -8.554 1.00 0.00 C ATOM 0 H LEU A 28 -1.172 1.888 -4.549 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.818 -0.406 -4.614 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.533 1.598 -5.685 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.043 1.743 -6.596 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.774 -0.466 -7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.215 -0.773 -7.859 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.592 -1.018 -6.210 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.426 0.497 -6.630 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.100 0.804 -9.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.266 2.136 -8.224 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.662 1.709 -8.866 1.00 0.00 H new ATOM 385 N ARG A 29 -0.091 -0.506 -6.473 1.00 0.00 N ATOM 386 CA ARG A 29 0.796 -1.404 -7.203 1.00 0.00 C ATOM 387 C ARG A 29 1.173 -2.610 -6.349 1.00 0.00 C ATOM 388 O ARG A 29 1.055 -3.756 -6.786 1.00 0.00 O ATOM 389 CB ARG A 29 2.060 -0.661 -7.642 1.00 0.00 C ATOM 390 CG ARG A 29 1.868 0.180 -8.893 1.00 0.00 C ATOM 391 CD ARG A 29 3.155 0.283 -9.697 1.00 0.00 C ATOM 392 NE ARG A 29 3.083 1.329 -10.714 1.00 0.00 N ATOM 393 CZ ARG A 29 3.288 2.617 -10.460 1.00 0.00 C ATOM 394 NH1 ARG A 29 3.576 3.015 -9.229 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.204 3.509 -11.439 1.00 0.00 N ATOM 0 H ARG A 29 0.245 0.454 -6.403 1.00 0.00 H new ATOM 0 HA ARG A 29 0.265 -1.759 -8.087 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.393 -0.016 -6.829 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.854 -1.386 -7.820 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.085 -0.259 -9.512 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.531 1.178 -8.614 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.987 0.489 -9.024 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.361 -0.674 -10.176 1.00 0.00 H new ATOM 0 HE ARG A 29 2.863 1.056 -11.672 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.641 2.332 -8.474 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.733 4.004 -9.036 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.982 3.206 -12.387 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.361 4.498 -11.243 1.00 0.00 H new ATOM 409 N LEU A 30 1.627 -2.346 -5.129 1.00 0.00 N ATOM 410 CA LEU A 30 2.022 -3.410 -4.212 1.00 0.00 C ATOM 411 C LEU A 30 0.827 -4.282 -3.843 1.00 0.00 C ATOM 412 O LEU A 30 0.887 -5.509 -3.938 1.00 0.00 O ATOM 413 CB LEU A 30 2.644 -2.815 -2.947 1.00 0.00 C ATOM 414 CG LEU A 30 2.783 -3.765 -1.757 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.911 -4.757 -1.994 1.00 0.00 C ATOM 416 CD2 LEU A 30 3.019 -2.982 -0.474 1.00 0.00 C ATOM 0 H LEU A 30 1.731 -1.404 -4.751 1.00 0.00 H new ATOM 0 HA LEU A 30 2.762 -4.033 -4.715 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.633 -2.432 -3.198 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.041 -1.962 -2.637 1.00 0.00 H new ATOM 0 HG LEU A 30 1.853 -4.323 -1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.995 -5.425 -1.136 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.700 -5.341 -2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.849 -4.217 -2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.115 -3.674 0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.934 -2.397 -0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.177 -2.313 -0.296 1.00 0.00 H new ATOM 428 N HIS A 31 -0.260 -3.642 -3.424 1.00 0.00 N ATOM 429 CA HIS A 31 -1.471 -4.359 -3.043 1.00 0.00 C ATOM 430 C HIS A 31 -1.774 -5.479 -4.034 1.00 0.00 C ATOM 431 O HIS A 31 -1.990 -6.625 -3.643 1.00 0.00 O ATOM 432 CB HIS A 31 -2.656 -3.397 -2.965 1.00 0.00 C ATOM 433 CG HIS A 31 -3.971 -4.038 -3.285 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.767 -4.639 -2.332 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.630 -4.169 -4.460 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.857 -5.114 -2.908 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.799 -4.841 -4.199 1.00 0.00 N ATOM 0 H HIS A 31 -0.327 -2.628 -3.340 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.307 -4.802 -2.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.703 -2.972 -1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.487 -2.570 -3.654 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.548 -4.706 -1.338 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.298 -3.812 -5.424 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.659 -5.637 -2.408 1.00 0.00 H new ATOM 445 N GLN A 32 -1.788 -5.137 -5.319 1.00 0.00 N ATOM 446 CA GLN A 32 -2.066 -6.113 -6.365 1.00 0.00 C ATOM 447 C GLN A 32 -1.505 -7.483 -5.995 1.00 0.00 C ATOM 448 O GLN A 32 -2.108 -8.512 -6.294 1.00 0.00 O ATOM 449 CB GLN A 32 -1.472 -5.649 -7.696 1.00 0.00 C ATOM 450 CG GLN A 32 -2.126 -4.392 -8.249 1.00 0.00 C ATOM 451 CD GLN A 32 -1.229 -3.644 -9.215 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.195 -4.156 -9.643 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.622 -2.425 -9.564 1.00 0.00 N ATOM 0 H GLN A 32 -1.610 -4.192 -5.660 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.148 -6.199 -6.468 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.406 -5.466 -7.564 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.570 -6.451 -8.427 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.053 -4.662 -8.755 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.394 -3.733 -7.423 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.487 -2.040 -9.185 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.059 -1.874 -10.212 1.00 0.00 H new ATOM 462 N ASN A 33 -0.347 -7.486 -5.344 1.00 0.00 N ATOM 463 CA ASN A 33 0.296 -8.729 -4.934 1.00 0.00 C ATOM 464 C ASN A 33 -0.718 -9.688 -4.317 1.00 0.00 C ATOM 465 O ASN A 33 -0.812 -10.849 -4.715 1.00 0.00 O ATOM 466 CB ASN A 33 1.417 -8.442 -3.933 1.00 0.00 C ATOM 467 CG ASN A 33 2.708 -8.028 -4.613 1.00 0.00 C ATOM 468 OD1 ASN A 33 3.006 -8.469 -5.723 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.480 -7.176 -3.949 1.00 0.00 N ATOM 0 H ASN A 33 0.166 -6.642 -5.089 1.00 0.00 H new ATOM 0 HA ASN A 33 0.721 -9.198 -5.821 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.099 -7.653 -3.252 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.597 -9.331 -3.328 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.360 -6.861 -4.357 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.193 -6.836 -3.031 1.00 0.00 H new ATOM 476 N VAL A 34 -1.475 -9.194 -3.342 1.00 0.00 N ATOM 477 CA VAL A 34 -2.483 -10.006 -2.671 1.00 0.00 C ATOM 478 C VAL A 34 -3.187 -10.933 -3.656 1.00 0.00 C ATOM 479 O VAL A 34 -3.498 -12.079 -3.332 1.00 0.00 O ATOM 480 CB VAL A 34 -3.535 -9.127 -1.969 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.885 -8.276 -0.889 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.261 -8.254 -2.982 1.00 0.00 C ATOM 0 H VAL A 34 -1.409 -8.236 -2.999 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.962 -10.604 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.268 -9.778 -1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.644 -7.662 -0.404 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.415 -8.924 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.130 -7.632 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.001 -7.639 -2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.542 -7.610 -3.488 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.761 -8.887 -3.715 1.00 0.00 H new ATOM 492 N HIS A 35 -3.434 -10.429 -4.861 1.00 0.00 N ATOM 493 CA HIS A 35 -4.101 -11.213 -5.895 1.00 0.00 C ATOM 494 C HIS A 35 -3.144 -12.233 -6.505 1.00 0.00 C ATOM 495 O HIS A 35 -3.449 -13.424 -6.567 1.00 0.00 O ATOM 496 CB HIS A 35 -4.648 -10.294 -6.988 1.00 0.00 C ATOM 497 CG HIS A 35 -5.676 -9.323 -6.494 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.751 -9.695 -5.716 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.787 -7.985 -6.671 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.480 -8.630 -5.437 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.916 -7.579 -6.004 1.00 0.00 N ATOM 0 H HIS A 35 -3.183 -9.482 -5.145 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.930 -11.749 -5.432 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.821 -9.740 -7.433 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.086 -10.904 -7.778 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.952 -10.645 -5.404 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.113 -7.355 -7.232 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.384 -8.620 -4.846 1.00 0.00 H new