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 -171:sc= -0.862 USER MOD Set 1.2: A 18 CYS SG : rot 140:sc= 1.1 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.41 X(o=-3.4,f=-3.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.204 K(o=-3.4,f=-4.8) USER MOD Single : A 12 THR OG1 : rot -27:sc= 0.302 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.667 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.4 K(o=-1.4,f=-7.3!) 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= -0.539 X(o=-0.54,f=-0.27) USER MOD Single : A 33 ASN : amide:sc= -0.195 K(o=-0.19,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.892 8.875 -8.499 1.00 0.00 N ATOM 128 CA THR A 12 -7.728 7.692 -8.338 1.00 0.00 C ATOM 129 C THR A 12 -6.995 6.434 -8.787 1.00 0.00 C ATOM 130 O THR A 12 -6.634 6.299 -9.956 1.00 0.00 O ATOM 131 CB THR A 12 -9.041 7.820 -9.134 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.774 8.353 -10.436 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.031 8.717 -8.406 1.00 0.00 C ATOM 0 HA THR A 12 -7.961 7.612 -7.276 1.00 0.00 H new ATOM 0 HB THR A 12 -9.479 6.827 -9.231 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.966 8.907 -10.403 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.950 8.792 -8.987 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.255 8.293 -7.427 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.599 9.710 -8.281 1.00 0.00 H new ATOM 141 N TRP A 13 -6.778 5.516 -7.852 1.00 0.00 N ATOM 142 CA TRP A 13 -6.087 4.267 -8.153 1.00 0.00 C ATOM 143 C TRP A 13 -6.932 3.065 -7.745 1.00 0.00 C ATOM 144 O TRP A 13 -6.763 2.516 -6.656 1.00 0.00 O ATOM 145 CB TRP A 13 -4.736 4.223 -7.438 1.00 0.00 C ATOM 146 CG TRP A 13 -3.993 5.524 -7.490 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.611 6.292 -6.427 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.546 6.209 -8.664 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.953 7.413 -6.871 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.899 7.386 -8.239 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.627 5.942 -10.034 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.339 8.292 -9.135 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.071 6.843 -10.922 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.433 8.006 -10.470 1.00 0.00 C ATOM 0 H TRP A 13 -7.070 5.613 -6.880 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.922 4.222 -9.230 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.893 3.944 -6.396 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.121 3.443 -7.887 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.799 6.053 -5.391 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.567 8.147 -6.277 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.115 5.048 -10.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.848 9.189 -8.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.129 6.648 -11.983 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.007 8.690 -11.189 1.00 0.00 H new ATOM 165 N LYS A 14 -7.843 2.662 -8.624 1.00 0.00 N ATOM 166 CA LYS A 14 -8.714 1.524 -8.356 1.00 0.00 C ATOM 167 C LYS A 14 -8.058 0.220 -8.800 1.00 0.00 C ATOM 168 O LYS A 14 -7.132 0.224 -9.612 1.00 0.00 O ATOM 169 CB LYS A 14 -10.055 1.702 -9.071 1.00 0.00 C ATOM 170 CG LYS A 14 -10.771 2.992 -8.709 1.00 0.00 C ATOM 171 CD LYS A 14 -12.133 3.080 -9.376 1.00 0.00 C ATOM 172 CE LYS A 14 -12.009 3.411 -10.855 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.328 3.363 -11.546 1.00 0.00 N ATOM 0 H LYS A 14 -7.997 3.107 -9.529 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.886 1.476 -7.281 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.889 1.678 -10.148 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.701 0.858 -8.830 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.890 3.052 -7.627 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.162 3.844 -9.010 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.659 2.133 -9.257 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.733 3.843 -8.880 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.575 4.404 -10.970 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.325 2.707 -11.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.201 3.594 -12.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.731 2.408 -11.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.973 4.053 -11.111 1.00 0.00 H new ATOM 187 N CYS A 15 -8.545 -0.894 -8.265 1.00 0.00 N ATOM 188 CA CYS A 15 -8.008 -2.206 -8.607 1.00 0.00 C ATOM 189 C CYS A 15 -8.941 -2.944 -9.562 1.00 0.00 C ATOM 190 O CYS A 15 -10.134 -3.087 -9.293 1.00 0.00 O ATOM 191 CB CYS A 15 -7.793 -3.038 -7.341 1.00 0.00 C ATOM 192 SG CYS A 15 -6.923 -4.613 -7.625 1.00 0.00 S ATOM 0 H CYS A 15 -9.311 -0.915 -7.592 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.049 -2.060 -9.105 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.226 -2.446 -6.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.762 -3.247 -6.888 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.955 -5.328 -6.540 1.00 0.00 H new ATOM 197 N ARG A 16 -8.389 -3.411 -10.677 1.00 0.00 N ATOM 198 CA ARG A 16 -9.172 -4.134 -11.672 1.00 0.00 C ATOM 199 C ARG A 16 -9.285 -5.611 -11.307 1.00 0.00 C ATOM 200 O ARG A 16 -9.355 -6.472 -12.183 1.00 0.00 O ATOM 201 CB ARG A 16 -8.538 -3.986 -13.056 1.00 0.00 C ATOM 202 CG ARG A 16 -9.520 -4.181 -14.200 1.00 0.00 C ATOM 203 CD ARG A 16 -10.232 -2.883 -14.550 1.00 0.00 C ATOM 204 NE ARG A 16 -11.390 -3.109 -15.410 1.00 0.00 N ATOM 205 CZ ARG A 16 -12.281 -2.169 -15.705 1.00 0.00 C ATOM 206 NH1 ARG A 16 -12.146 -0.945 -15.212 1.00 0.00 N ATOM 207 NH2 ARG A 16 -13.309 -2.451 -16.496 1.00 0.00 N ATOM 0 H ARG A 16 -7.403 -3.302 -10.914 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.174 -3.705 -11.691 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.091 -2.995 -13.137 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.729 -4.710 -13.155 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.990 -4.554 -15.076 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.255 -4.938 -13.925 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.552 -2.387 -13.634 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.535 -2.211 -15.050 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.522 -4.040 -15.806 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.357 -0.724 -14.605 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.831 -0.225 -15.440 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -13.416 -3.391 -16.878 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.992 -1.728 -16.722 1.00 0.00 H new ATOM 221 N GLU A 17 -9.300 -5.895 -10.009 1.00 0.00 N ATOM 222 CA GLU A 17 -9.403 -7.269 -9.529 1.00 0.00 C ATOM 223 C GLU A 17 -10.461 -7.386 -8.436 1.00 0.00 C ATOM 224 O GLU A 17 -11.247 -8.334 -8.415 1.00 0.00 O ATOM 225 CB GLU A 17 -8.050 -7.749 -8.998 1.00 0.00 C ATOM 226 CG GLU A 17 -6.972 -7.830 -10.065 1.00 0.00 C ATOM 227 CD GLU A 17 -7.096 -9.071 -10.928 1.00 0.00 C ATOM 228 OE1 GLU A 17 -7.798 -9.010 -11.958 1.00 0.00 O ATOM 229 OE2 GLU A 17 -6.489 -10.103 -10.572 1.00 0.00 O ATOM 0 H GLU A 17 -9.242 -5.193 -9.271 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.701 -7.899 -10.367 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.719 -7.074 -8.209 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.175 -8.732 -8.544 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.026 -6.945 -10.699 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.992 -7.821 -9.587 1.00 0.00 H new ATOM 236 N CYS A 18 -10.475 -6.415 -7.528 1.00 0.00 N ATOM 237 CA CYS A 18 -11.435 -6.408 -6.431 1.00 0.00 C ATOM 238 C CYS A 18 -12.216 -5.098 -6.400 1.00 0.00 C ATOM 239 O CYS A 18 -13.208 -4.971 -5.682 1.00 0.00 O ATOM 240 CB CYS A 18 -10.717 -6.618 -5.096 1.00 0.00 C ATOM 241 SG CYS A 18 -9.373 -5.429 -4.780 1.00 0.00 S ATOM 0 H CYS A 18 -9.832 -5.623 -7.531 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.138 -7.226 -6.591 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.446 -6.549 -4.289 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.308 -7.628 -5.071 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.393 -5.073 -3.530 1.00 0.00 H new ATOM 246 N ASP A 19 -11.762 -4.126 -7.184 1.00 0.00 N ATOM 247 CA ASP A 19 -12.418 -2.825 -7.248 1.00 0.00 C ATOM 248 C ASP A 19 -12.183 -2.034 -5.965 1.00 0.00 C ATOM 249 O ASP A 19 -13.129 -1.583 -5.320 1.00 0.00 O ATOM 250 CB ASP A 19 -13.919 -2.999 -7.487 1.00 0.00 C ATOM 251 CG ASP A 19 -14.590 -1.708 -7.913 1.00 0.00 C ATOM 252 OD1 ASP A 19 -13.879 -0.799 -8.389 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.827 -1.607 -7.769 1.00 0.00 O ATOM 0 H ASP A 19 -10.942 -4.215 -7.784 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.987 -2.268 -8.080 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.076 -3.757 -8.254 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.389 -3.366 -6.575 1.00 0.00 H new ATOM 258 N MET A 20 -10.915 -1.870 -5.601 1.00 0.00 N ATOM 259 CA MET A 20 -10.555 -1.133 -4.395 1.00 0.00 C ATOM 260 C MET A 20 -9.843 0.169 -4.746 1.00 0.00 C ATOM 261 O MET A 20 -8.836 0.165 -5.456 1.00 0.00 O ATOM 262 CB MET A 20 -9.663 -1.990 -3.495 1.00 0.00 C ATOM 263 CG MET A 20 -10.441 -2.916 -2.574 1.00 0.00 C ATOM 264 SD MET A 20 -9.366 -3.957 -1.568 1.00 0.00 S ATOM 265 CE MET A 20 -8.883 -2.805 -0.284 1.00 0.00 C ATOM 0 H MET A 20 -10.120 -2.237 -6.124 1.00 0.00 H new ATOM 0 HA MET A 20 -11.473 -0.891 -3.859 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.997 -2.586 -4.119 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.034 -1.336 -2.892 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.079 -2.321 -1.921 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.098 -3.548 -3.171 1.00 0.00 H new ATOM 0 HE1 MET A 20 -8.214 -3.303 0.419 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.370 -1.954 -0.733 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.770 -2.456 0.244 1.00 0.00 H new ATOM 275 N CYS A 21 -10.370 1.281 -4.246 1.00 0.00 N ATOM 276 CA CYS A 21 -9.784 2.590 -4.508 1.00 0.00 C ATOM 277 C CYS A 21 -8.636 2.875 -3.546 1.00 0.00 C ATOM 278 O CYS A 21 -8.691 2.510 -2.371 1.00 0.00 O ATOM 279 CB CYS A 21 -10.849 3.682 -4.387 1.00 0.00 C ATOM 280 SG CYS A 21 -12.341 3.369 -5.360 1.00 0.00 S ATOM 0 H CYS A 21 -11.202 1.302 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.390 2.587 -5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.128 3.788 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.417 4.632 -4.700 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.182 4.346 -5.191 1.00 0.00 H new ATOM 286 N PHE A 22 -7.595 3.527 -4.052 1.00 0.00 N ATOM 287 CA PHE A 22 -6.431 3.858 -3.238 1.00 0.00 C ATOM 288 C PHE A 22 -5.987 5.297 -3.483 1.00 0.00 C ATOM 289 O PHE A 22 -5.907 5.747 -4.626 1.00 0.00 O ATOM 290 CB PHE A 22 -5.279 2.899 -3.543 1.00 0.00 C ATOM 291 CG PHE A 22 -5.579 1.470 -3.188 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.275 0.656 -4.066 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.164 0.942 -1.976 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.552 -0.659 -3.743 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.438 -0.372 -1.647 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.134 -1.173 -2.531 1.00 0.00 C ATOM 0 H PHE A 22 -7.533 3.837 -5.022 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.712 3.756 -2.190 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.038 2.959 -4.604 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.393 3.223 -2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.605 1.053 -5.014 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.620 1.564 -1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.094 -1.284 -4.437 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.108 -0.772 -0.700 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.351 -2.200 -2.275 1.00 0.00 H new ATOM 306 N SER A 23 -5.701 6.015 -2.401 1.00 0.00 N ATOM 307 CA SER A 23 -5.270 7.404 -2.497 1.00 0.00 C ATOM 308 C SER A 23 -3.850 7.496 -3.047 1.00 0.00 C ATOM 309 O SER A 23 -3.530 8.398 -3.821 1.00 0.00 O ATOM 310 CB SER A 23 -5.342 8.079 -1.126 1.00 0.00 C ATOM 311 OG SER A 23 -6.659 8.035 -0.604 1.00 0.00 O ATOM 0 H SER A 23 -5.760 5.657 -1.448 1.00 0.00 H new ATOM 0 HA SER A 23 -5.941 7.919 -3.184 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.658 7.584 -0.437 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.015 9.115 -1.210 1.00 0.00 H new ATOM 0 HG SER A 23 -6.678 8.471 0.273 1.00 0.00 H new ATOM 317 N GLN A 24 -3.003 6.555 -2.641 1.00 0.00 N ATOM 318 CA GLN A 24 -1.617 6.530 -3.092 1.00 0.00 C ATOM 319 C GLN A 24 -1.430 5.518 -4.218 1.00 0.00 C ATOM 320 O GLN A 24 -2.121 4.502 -4.274 1.00 0.00 O ATOM 321 CB GLN A 24 -0.685 6.191 -1.927 1.00 0.00 C ATOM 322 CG GLN A 24 -0.249 7.407 -1.125 1.00 0.00 C ATOM 323 CD GLN A 24 -1.285 7.836 -0.106 1.00 0.00 C ATOM 324 OE1 GLN A 24 -2.420 7.359 -0.118 1.00 0.00 O ATOM 325 NE2 GLN A 24 -0.900 8.742 0.785 1.00 0.00 N ATOM 0 H GLN A 24 -3.252 5.801 -2.001 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.367 7.521 -3.472 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.188 5.489 -1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.199 5.685 -2.315 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.687 7.183 -0.614 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.050 8.235 -1.806 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.051 9.111 0.759 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.555 9.069 1.496 1.00 0.00 H new ATOM 334 N ALA A 25 -0.491 5.805 -5.114 1.00 0.00 N ATOM 335 CA ALA A 25 -0.212 4.920 -6.238 1.00 0.00 C ATOM 336 C ALA A 25 0.597 3.706 -5.793 1.00 0.00 C ATOM 337 O ALA A 25 0.210 2.564 -6.044 1.00 0.00 O ATOM 338 CB ALA A 25 0.526 5.675 -7.334 1.00 0.00 C ATOM 0 H ALA A 25 0.089 6.643 -5.083 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.164 4.565 -6.634 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.728 5.002 -8.167 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.088 6.506 -7.680 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.468 6.058 -6.941 1.00 0.00 H new ATOM 344 N SER A 26 1.722 3.960 -5.132 1.00 0.00 N ATOM 345 CA SER A 26 2.588 2.887 -4.656 1.00 0.00 C ATOM 346 C SER A 26 1.791 1.860 -3.857 1.00 0.00 C ATOM 347 O SER A 26 1.947 0.654 -4.046 1.00 0.00 O ATOM 348 CB SER A 26 3.715 3.458 -3.794 1.00 0.00 C ATOM 349 OG SER A 26 4.417 4.479 -4.482 1.00 0.00 O ATOM 0 H SER A 26 2.055 4.899 -4.914 1.00 0.00 H new ATOM 0 HA SER A 26 3.021 2.390 -5.524 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.302 3.857 -2.868 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.405 2.661 -3.518 1.00 0.00 H new ATOM 0 HG SER A 26 5.131 4.828 -3.909 1.00 0.00 H new ATOM 355 N SER A 27 0.937 2.349 -2.964 1.00 0.00 N ATOM 356 CA SER A 27 0.117 1.474 -2.132 1.00 0.00 C ATOM 357 C SER A 27 -0.681 0.499 -2.992 1.00 0.00 C ATOM 358 O SER A 27 -0.790 -0.685 -2.669 1.00 0.00 O ATOM 359 CB SER A 27 -0.832 2.303 -1.265 1.00 0.00 C ATOM 360 OG SER A 27 -0.116 3.222 -0.459 1.00 0.00 O ATOM 0 H SER A 27 0.794 3.345 -2.797 1.00 0.00 H new ATOM 0 HA SER A 27 0.781 0.901 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.533 2.843 -1.902 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.422 1.641 -0.631 1.00 0.00 H new ATOM 0 HG SER A 27 -0.746 3.741 0.084 1.00 0.00 H new ATOM 366 N LEU A 28 -1.237 1.004 -4.087 1.00 0.00 N ATOM 367 CA LEU A 28 -2.026 0.178 -4.995 1.00 0.00 C ATOM 368 C LEU A 28 -1.148 -0.855 -5.694 1.00 0.00 C ATOM 369 O LEU A 28 -1.399 -2.057 -5.608 1.00 0.00 O ATOM 370 CB LEU A 28 -2.727 1.055 -6.034 1.00 0.00 C ATOM 371 CG LEU A 28 -3.328 0.322 -7.234 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.762 -0.091 -6.944 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.264 1.196 -8.479 1.00 0.00 C ATOM 0 H LEU A 28 -1.156 1.981 -4.368 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.777 -0.349 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.523 1.609 -5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.011 1.789 -6.403 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.742 -0.579 -7.416 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.173 -0.611 -7.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.782 -0.754 -6.079 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.361 0.796 -6.735 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.696 0.659 -9.323 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.825 2.115 -8.308 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.225 1.441 -8.698 1.00 0.00 H new ATOM 385 N ARG A 29 -0.116 -0.378 -6.383 1.00 0.00 N ATOM 386 CA ARG A 29 0.800 -1.261 -7.095 1.00 0.00 C ATOM 387 C ARG A 29 1.106 -2.507 -6.270 1.00 0.00 C ATOM 388 O ARG A 29 0.993 -3.632 -6.760 1.00 0.00 O ATOM 389 CB ARG A 29 2.099 -0.523 -7.426 1.00 0.00 C ATOM 390 CG ARG A 29 2.071 0.187 -8.770 1.00 0.00 C ATOM 391 CD ARG A 29 3.456 0.252 -9.394 1.00 0.00 C ATOM 392 NE ARG A 29 3.730 -0.906 -10.241 1.00 0.00 N ATOM 393 CZ ARG A 29 3.175 -1.092 -11.434 1.00 0.00 C ATOM 394 NH1 ARG A 29 2.321 -0.200 -11.917 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.474 -2.171 -12.145 1.00 0.00 N ATOM 0 H ARG A 29 0.106 0.614 -6.463 1.00 0.00 H new ATOM 0 HA ARG A 29 0.319 -1.570 -8.023 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.301 0.208 -6.643 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.924 -1.236 -7.418 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.391 -0.334 -9.444 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.681 1.197 -8.641 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.544 1.163 -9.986 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.206 0.310 -8.606 1.00 0.00 H new ATOM 0 HE ARG A 29 4.383 -1.610 -9.898 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.089 0.631 -11.373 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.896 -0.345 -12.833 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.131 -2.859 -11.776 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.047 -2.313 -13.061 1.00 0.00 H new ATOM 409 N LEU A 30 1.494 -2.300 -5.017 1.00 0.00 N ATOM 410 CA LEU A 30 1.818 -3.406 -4.123 1.00 0.00 C ATOM 411 C LEU A 30 0.562 -4.184 -3.742 1.00 0.00 C ATOM 412 O LEU A 30 0.567 -5.415 -3.709 1.00 0.00 O ATOM 413 CB LEU A 30 2.510 -2.885 -2.863 1.00 0.00 C ATOM 414 CG LEU A 30 4.016 -2.646 -2.975 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.747 -3.956 -3.224 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.317 -1.646 -4.081 1.00 0.00 C ATOM 0 H LEU A 30 1.592 -1.376 -4.597 1.00 0.00 H new ATOM 0 HA LEU A 30 2.495 -4.079 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.034 -1.948 -2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.334 -3.596 -2.056 1.00 0.00 H new ATOM 0 HG LEU A 30 4.370 -2.230 -2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.818 -3.766 -3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.558 -4.641 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.390 -4.401 -4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.394 -1.488 -4.146 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.949 -2.033 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.824 -0.699 -3.859 1.00 0.00 H new ATOM 428 N HIS A 31 -0.514 -3.457 -3.458 1.00 0.00 N ATOM 429 CA HIS A 31 -1.779 -4.079 -3.082 1.00 0.00 C ATOM 430 C HIS A 31 -2.195 -5.127 -4.109 1.00 0.00 C ATOM 431 O HIS A 31 -2.979 -6.027 -3.808 1.00 0.00 O ATOM 432 CB HIS A 31 -2.872 -3.018 -2.947 1.00 0.00 C ATOM 433 CG HIS A 31 -4.251 -3.543 -3.208 1.00 0.00 C ATOM 434 ND1 HIS A 31 -5.002 -4.193 -2.252 1.00 0.00 N ATOM 435 CD2 HIS A 31 -5.014 -3.508 -4.325 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.167 -4.537 -2.771 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.200 -4.133 -4.028 1.00 0.00 N ATOM 0 H HIS A 31 -0.535 -2.437 -3.481 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.642 -4.573 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.836 -2.597 -1.942 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.664 -2.204 -3.641 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.741 -3.070 -5.274 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.958 -5.060 -2.255 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.979 -4.264 -4.673 1.00 0.00 H new ATOM 445 N GLN A 32 -1.666 -5.004 -5.322 1.00 0.00 N ATOM 446 CA GLN A 32 -1.984 -5.941 -6.393 1.00 0.00 C ATOM 447 C GLN A 32 -1.094 -7.177 -6.317 1.00 0.00 C ATOM 448 O GLN A 32 -0.837 -7.832 -7.326 1.00 0.00 O ATOM 449 CB GLN A 32 -1.822 -5.265 -7.756 1.00 0.00 C ATOM 450 CG GLN A 32 -2.928 -4.273 -8.078 1.00 0.00 C ATOM 451 CD GLN A 32 -2.818 -3.712 -9.482 1.00 0.00 C ATOM 452 OE1 GLN A 32 -2.595 -4.450 -10.442 1.00 0.00 O ATOM 453 NE2 GLN A 32 -2.974 -2.400 -9.610 1.00 0.00 N ATOM 0 H GLN A 32 -1.015 -4.265 -5.588 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.021 -6.254 -6.271 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.862 -4.749 -7.784 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.795 -6.031 -8.531 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.895 -4.762 -7.961 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.896 -3.454 -7.360 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.157 -1.826 -8.787 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.910 -1.966 -10.531 1.00 0.00 H new ATOM 462 N ASN A 33 -0.627 -7.491 -5.113 1.00 0.00 N ATOM 463 CA ASN A 33 0.235 -8.649 -4.905 1.00 0.00 C ATOM 464 C ASN A 33 -0.573 -9.848 -4.419 1.00 0.00 C ATOM 465 O ASN A 33 -0.269 -10.993 -4.754 1.00 0.00 O ATOM 466 CB ASN A 33 1.335 -8.317 -3.895 1.00 0.00 C ATOM 467 CG ASN A 33 2.578 -7.757 -4.557 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.834 -8.007 -5.735 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.359 -6.994 -3.801 1.00 0.00 N ATOM 0 H ASN A 33 -0.831 -6.960 -4.266 1.00 0.00 H new ATOM 0 HA ASN A 33 0.694 -8.906 -5.860 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.955 -7.595 -3.172 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.597 -9.217 -3.339 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.209 -6.589 -4.192 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.108 -6.813 -2.829 1.00 0.00 H new ATOM 476 N VAL A 34 -1.606 -9.577 -3.626 1.00 0.00 N ATOM 477 CA VAL A 34 -2.459 -10.633 -3.095 1.00 0.00 C ATOM 478 C VAL A 34 -3.185 -11.369 -4.215 1.00 0.00 C ATOM 479 O VAL A 34 -3.359 -12.587 -4.161 1.00 0.00 O ATOM 480 CB VAL A 34 -3.499 -10.070 -2.107 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.809 -9.390 -0.935 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.439 -9.106 -2.816 1.00 0.00 C ATOM 0 H VAL A 34 -1.872 -8.635 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.808 -11.331 -2.568 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.091 -10.898 -1.718 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.559 -8.999 -0.248 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.181 -10.112 -0.413 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.191 -8.571 -1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.167 -8.718 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.865 -8.280 -3.235 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.960 -9.629 -3.618 1.00 0.00 H new ATOM 492 N HIS A 35 -3.606 -10.623 -5.231 1.00 0.00 N ATOM 493 CA HIS A 35 -4.313 -11.205 -6.367 1.00 0.00 C ATOM 494 C HIS A 35 -3.358 -12.007 -7.247 1.00 0.00 C ATOM 495 O HIS A 35 -3.513 -13.218 -7.405 1.00 0.00 O ATOM 496 CB HIS A 35 -4.987 -10.109 -7.192 1.00 0.00 C ATOM 497 CG HIS A 35 -5.697 -9.085 -6.361 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.750 -9.392 -5.526 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.498 -7.751 -6.238 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.170 -8.292 -4.927 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.426 -7.282 -5.341 1.00 0.00 N ATOM 0 H HIS A 35 -3.470 -9.614 -5.291 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.077 -11.879 -5.981 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.234 -9.611 -7.803 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.701 -10.568 -7.876 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.144 -10.323 -5.392 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.749 -7.165 -6.750 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.983 -8.229 -4.219 1.00 0.00 H new