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 -156:sc= 0.303 USER MOD Set 1.2: A 18 CYS SG : rot -90:sc= -0.898 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.22! K(o=-3.8!,f=-5.5) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.0148 K(o=-3.8,f=-5.3) USER MOD Set 1.5: A 35 HIS : no HE2:sc= 0.0333 K(o=-3.8,f=-4.3) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= -0.253 (180deg=-1.52) USER MOD Single : A 20 MET CE :methyl 150:sc= -0.731 (180deg=-4.01!) USER MOD Single : A 21 CYS SG : rot 27:sc= 0.11 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= -0.139 K(o=-0.14,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -7.123 9.205 -7.454 1.00 0.00 N ATOM 128 CA THR A 12 -7.663 7.898 -7.100 1.00 0.00 C ATOM 129 C THR A 12 -7.064 6.801 -7.974 1.00 0.00 C ATOM 130 O THR A 12 -6.773 7.021 -9.149 1.00 0.00 O ATOM 131 CB THR A 12 -9.197 7.868 -7.238 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.671 6.520 -7.144 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.633 8.473 -8.564 1.00 0.00 C ATOM 0 HA THR A 12 -7.396 7.717 -6.059 1.00 0.00 H new ATOM 0 HB THR A 12 -9.624 8.460 -6.429 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.647 6.510 -7.231 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.720 8.441 -8.639 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.296 9.508 -8.620 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.196 7.904 -9.385 1.00 0.00 H new ATOM 141 N TRP A 13 -6.884 5.621 -7.392 1.00 0.00 N ATOM 142 CA TRP A 13 -6.320 4.489 -8.119 1.00 0.00 C ATOM 143 C TRP A 13 -7.113 3.217 -7.845 1.00 0.00 C ATOM 144 O TRP A 13 -6.768 2.436 -6.958 1.00 0.00 O ATOM 145 CB TRP A 13 -4.855 4.285 -7.728 1.00 0.00 C ATOM 146 CG TRP A 13 -4.088 5.568 -7.606 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.472 6.051 -6.488 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.859 6.531 -8.641 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.873 7.256 -6.764 1.00 0.00 N ATOM 150 CE2 TRP A 13 -3.095 7.572 -8.078 1.00 0.00 C ATOM 151 CE3 TRP A 13 -4.223 6.613 -9.987 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.692 8.681 -8.817 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.821 7.715 -10.719 1.00 0.00 C ATOM 154 CH2 TRP A 13 -3.062 8.736 -10.133 1.00 0.00 C ATOM 0 H TRP A 13 -7.120 5.423 -6.420 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.378 4.708 -9.185 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.811 3.752 -6.778 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.373 3.651 -8.472 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.458 5.558 -5.527 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.348 7.823 -6.098 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.808 5.830 -10.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.108 9.470 -8.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.097 7.790 -11.760 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.763 9.583 -10.732 1.00 0.00 H new ATOM 165 N LYS A 14 -8.179 3.013 -8.613 1.00 0.00 N ATOM 166 CA LYS A 14 -9.022 1.834 -8.455 1.00 0.00 C ATOM 167 C LYS A 14 -8.275 0.571 -8.873 1.00 0.00 C ATOM 168 O LYS A 14 -7.359 0.623 -9.694 1.00 0.00 O ATOM 169 CB LYS A 14 -10.301 1.981 -9.283 1.00 0.00 C ATOM 170 CG LYS A 14 -11.201 3.111 -8.815 1.00 0.00 C ATOM 171 CD LYS A 14 -12.059 3.646 -9.950 1.00 0.00 C ATOM 172 CE LYS A 14 -13.171 2.675 -10.313 1.00 0.00 C ATOM 173 NZ LYS A 14 -12.687 1.584 -11.204 1.00 0.00 N ATOM 0 H LYS A 14 -8.479 3.650 -9.351 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.287 1.746 -7.401 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.032 2.150 -10.326 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.858 1.045 -9.246 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.843 2.756 -8.008 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.592 3.917 -8.407 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.491 4.604 -9.661 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.435 3.829 -10.824 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.587 2.243 -9.403 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.978 3.216 -10.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.419 1.361 -11.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.821 1.892 -11.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.483 0.737 -10.636 1.00 0.00 H new ATOM 187 N CYS A 15 -8.673 -0.562 -8.304 1.00 0.00 N ATOM 188 CA CYS A 15 -8.043 -1.838 -8.619 1.00 0.00 C ATOM 189 C CYS A 15 -8.762 -2.531 -9.773 1.00 0.00 C ATOM 190 O CYS A 15 -9.706 -1.986 -10.345 1.00 0.00 O ATOM 191 CB CYS A 15 -8.039 -2.746 -7.387 1.00 0.00 C ATOM 192 SG CYS A 15 -6.631 -3.900 -7.318 1.00 0.00 S ATOM 0 H CYS A 15 -9.429 -0.622 -7.622 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.014 -1.642 -8.922 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.030 -2.125 -6.491 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.966 -3.319 -7.368 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.943 -4.922 -6.578 1.00 0.00 H new ATOM 197 N ARG A 16 -8.309 -3.734 -10.108 1.00 0.00 N ATOM 198 CA ARG A 16 -8.909 -4.501 -11.194 1.00 0.00 C ATOM 199 C ARG A 16 -9.767 -5.638 -10.647 1.00 0.00 C ATOM 200 O ARG A 16 -10.966 -5.705 -10.912 1.00 0.00 O ATOM 201 CB ARG A 16 -7.821 -5.064 -12.110 1.00 0.00 C ATOM 202 CG ARG A 16 -7.314 -4.065 -13.139 1.00 0.00 C ATOM 203 CD ARG A 16 -6.289 -4.695 -14.069 1.00 0.00 C ATOM 204 NE ARG A 16 -5.808 -3.751 -15.073 1.00 0.00 N ATOM 205 CZ ARG A 16 -6.529 -3.359 -16.119 1.00 0.00 C ATOM 206 NH1 ARG A 16 -7.756 -3.829 -16.295 1.00 0.00 N ATOM 207 NH2 ARG A 16 -6.022 -2.496 -16.990 1.00 0.00 N ATOM 0 H ARG A 16 -7.529 -4.199 -9.644 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.548 -3.831 -11.769 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.983 -5.401 -11.500 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.211 -5.940 -12.628 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.152 -3.686 -13.723 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.868 -3.211 -12.629 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.446 -5.062 -13.484 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.732 -5.558 -14.566 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.867 -3.371 -14.966 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.149 -4.493 -15.627 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.307 -3.527 -17.098 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.078 -2.133 -16.857 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.576 -2.196 -17.792 1.00 0.00 H new ATOM 221 N GLU A 17 -9.142 -6.530 -9.885 1.00 0.00 N ATOM 222 CA GLU A 17 -9.849 -7.665 -9.302 1.00 0.00 C ATOM 223 C GLU A 17 -10.926 -7.194 -8.330 1.00 0.00 C ATOM 224 O GLU A 17 -12.121 -7.294 -8.612 1.00 0.00 O ATOM 225 CB GLU A 17 -8.867 -8.592 -8.583 1.00 0.00 C ATOM 226 CG GLU A 17 -7.803 -9.178 -9.497 1.00 0.00 C ATOM 227 CD GLU A 17 -6.695 -8.191 -9.811 1.00 0.00 C ATOM 228 OE1 GLU A 17 -6.482 -7.262 -9.005 1.00 0.00 O ATOM 229 OE2 GLU A 17 -6.041 -8.350 -10.863 1.00 0.00 O ATOM 0 H GLU A 17 -8.149 -6.489 -9.657 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.330 -8.215 -10.111 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.380 -8.039 -7.780 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.423 -9.406 -8.118 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.374 -10.063 -9.028 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.268 -9.504 -10.427 1.00 0.00 H new ATOM 236 N CYS A 18 -10.495 -6.681 -7.182 1.00 0.00 N ATOM 237 CA CYS A 18 -11.421 -6.195 -6.166 1.00 0.00 C ATOM 238 C CYS A 18 -12.015 -4.849 -6.570 1.00 0.00 C ATOM 239 O CYS A 18 -13.107 -4.485 -6.133 1.00 0.00 O ATOM 240 CB CYS A 18 -10.708 -6.066 -4.818 1.00 0.00 C ATOM 241 SG CYS A 18 -9.328 -4.878 -4.817 1.00 0.00 S ATOM 0 H CYS A 18 -9.510 -6.591 -6.932 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.232 -6.917 -6.074 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.434 -5.764 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.330 -7.045 -4.524 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.226 -5.493 -5.129 1.00 0.00 H new ATOM 246 N ASP A 19 -11.290 -4.116 -7.407 1.00 0.00 N ATOM 247 CA ASP A 19 -11.745 -2.811 -7.872 1.00 0.00 C ATOM 248 C ASP A 19 -11.809 -1.815 -6.718 1.00 0.00 C ATOM 249 O ASP A 19 -12.709 -0.977 -6.658 1.00 0.00 O ATOM 250 CB ASP A 19 -13.119 -2.933 -8.534 1.00 0.00 C ATOM 251 CG ASP A 19 -13.377 -1.827 -9.538 1.00 0.00 C ATOM 252 OD1 ASP A 19 -13.014 -2.003 -10.720 1.00 0.00 O ATOM 253 OD2 ASP A 19 -13.942 -0.785 -9.143 1.00 0.00 O ATOM 0 H ASP A 19 -10.384 -4.403 -7.778 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.028 -2.443 -8.606 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.194 -3.899 -9.034 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.892 -2.911 -7.766 1.00 0.00 H new ATOM 258 N MET A 20 -10.849 -1.913 -5.804 1.00 0.00 N ATOM 259 CA MET A 20 -10.797 -1.021 -4.652 1.00 0.00 C ATOM 260 C MET A 20 -10.068 0.274 -5.000 1.00 0.00 C ATOM 261 O MET A 20 -9.125 0.272 -5.792 1.00 0.00 O ATOM 262 CB MET A 20 -10.103 -1.710 -3.477 1.00 0.00 C ATOM 263 CG MET A 20 -10.639 -1.284 -2.119 1.00 0.00 C ATOM 264 SD MET A 20 -9.944 0.283 -1.560 1.00 0.00 S ATOM 265 CE MET A 20 -8.703 -0.290 -0.403 1.00 0.00 C ATOM 0 H MET A 20 -10.097 -2.601 -5.839 1.00 0.00 H new ATOM 0 HA MET A 20 -11.820 -0.776 -4.367 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.216 -2.789 -3.581 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.035 -1.496 -3.520 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.724 -1.198 -2.172 1.00 0.00 H new ATOM 0 HG3 MET A 20 -10.416 -2.059 -1.385 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.875 0.418 -0.377 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.142 -0.371 0.591 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.336 -1.267 -0.718 1.00 0.00 H new ATOM 275 N CYS A 21 -10.511 1.375 -4.404 1.00 0.00 N ATOM 276 CA CYS A 21 -9.901 2.677 -4.652 1.00 0.00 C ATOM 277 C CYS A 21 -8.734 2.920 -3.701 1.00 0.00 C ATOM 278 O CYS A 21 -8.837 2.674 -2.499 1.00 0.00 O ATOM 279 CB CYS A 21 -10.941 3.788 -4.498 1.00 0.00 C ATOM 280 SG CYS A 21 -11.674 3.890 -2.849 1.00 0.00 S ATOM 0 H CYS A 21 -11.290 1.393 -3.746 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.521 2.685 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.474 4.744 -4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.735 3.631 -5.228 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.832 3.432 -1.971 1.00 0.00 H new ATOM 286 N PHE A 22 -7.623 3.404 -4.248 1.00 0.00 N ATOM 287 CA PHE A 22 -6.435 3.678 -3.448 1.00 0.00 C ATOM 288 C PHE A 22 -5.905 5.082 -3.725 1.00 0.00 C ATOM 289 O PHE A 22 -5.557 5.414 -4.859 1.00 0.00 O ATOM 290 CB PHE A 22 -5.347 2.643 -3.742 1.00 0.00 C ATOM 291 CG PHE A 22 -5.752 1.236 -3.409 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.471 0.475 -4.317 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.416 0.674 -2.188 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.845 -0.821 -4.015 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.787 -0.621 -1.880 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.504 -1.369 -2.794 1.00 0.00 C ATOM 0 H PHE A 22 -7.521 3.614 -5.241 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.713 3.614 -2.396 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.082 2.696 -4.798 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.451 2.898 -3.176 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.742 0.900 -5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.858 1.255 -1.469 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.403 -1.404 -4.733 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.517 -1.048 -0.926 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.797 -2.380 -2.554 1.00 0.00 H new ATOM 306 N SER A 23 -5.848 5.903 -2.682 1.00 0.00 N ATOM 307 CA SER A 23 -5.365 7.273 -2.812 1.00 0.00 C ATOM 308 C SER A 23 -3.910 7.295 -3.271 1.00 0.00 C ATOM 309 O SER A 23 -3.504 8.167 -4.038 1.00 0.00 O ATOM 310 CB SER A 23 -5.504 8.014 -1.481 1.00 0.00 C ATOM 311 OG SER A 23 -4.765 9.223 -1.491 1.00 0.00 O ATOM 0 H SER A 23 -6.130 5.644 -1.737 1.00 0.00 H new ATOM 0 HA SER A 23 -5.972 7.776 -3.564 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.555 8.228 -1.289 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.154 7.377 -0.668 1.00 0.00 H new ATOM 0 HG SER A 23 -4.871 9.679 -0.630 1.00 0.00 H new ATOM 317 N GLN A 24 -3.132 6.329 -2.794 1.00 0.00 N ATOM 318 CA GLN A 24 -1.722 6.238 -3.154 1.00 0.00 C ATOM 319 C GLN A 24 -1.512 5.232 -4.281 1.00 0.00 C ATOM 320 O GLN A 24 -1.923 4.077 -4.180 1.00 0.00 O ATOM 321 CB GLN A 24 -0.888 5.838 -1.936 1.00 0.00 C ATOM 322 CG GLN A 24 -0.727 6.953 -0.916 1.00 0.00 C ATOM 323 CD GLN A 24 -0.283 6.444 0.442 1.00 0.00 C ATOM 324 OE1 GLN A 24 -1.101 5.999 1.248 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.017 6.507 0.701 1.00 0.00 N ATOM 0 H GLN A 24 -3.454 5.599 -2.158 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.398 7.219 -3.502 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.354 4.980 -1.453 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.099 5.518 -2.271 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.002 7.675 -1.285 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.674 7.482 -0.809 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.658 6.884 0.003 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.375 6.179 1.598 1.00 0.00 H new ATOM 334 N ALA A 25 -0.869 5.680 -5.355 1.00 0.00 N ATOM 335 CA ALA A 25 -0.603 4.818 -6.500 1.00 0.00 C ATOM 336 C ALA A 25 0.350 3.688 -6.127 1.00 0.00 C ATOM 337 O ALA A 25 0.116 2.528 -6.468 1.00 0.00 O ATOM 338 CB ALA A 25 -0.034 5.633 -7.652 1.00 0.00 C ATOM 0 H ALA A 25 -0.523 6.634 -5.456 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.546 4.372 -6.815 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.160 4.977 -8.501 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.751 6.401 -7.943 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.897 6.106 -7.338 1.00 0.00 H new ATOM 344 N SER A 26 1.425 4.033 -5.426 1.00 0.00 N ATOM 345 CA SER A 26 2.416 3.047 -5.011 1.00 0.00 C ATOM 346 C SER A 26 1.767 1.937 -4.191 1.00 0.00 C ATOM 347 O SER A 26 2.073 0.758 -4.369 1.00 0.00 O ATOM 348 CB SER A 26 3.524 3.718 -4.197 1.00 0.00 C ATOM 349 OG SER A 26 4.525 4.256 -5.043 1.00 0.00 O ATOM 0 H SER A 26 1.632 4.988 -5.133 1.00 0.00 H new ATOM 0 HA SER A 26 2.851 2.605 -5.908 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.098 4.511 -3.582 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.970 2.992 -3.517 1.00 0.00 H new ATOM 0 HG SER A 26 5.220 4.681 -4.498 1.00 0.00 H new ATOM 355 N SER A 27 0.869 2.323 -3.290 1.00 0.00 N ATOM 356 CA SER A 27 0.178 1.362 -2.438 1.00 0.00 C ATOM 357 C SER A 27 -0.572 0.332 -3.278 1.00 0.00 C ATOM 358 O SER A 27 -0.552 -0.863 -2.981 1.00 0.00 O ATOM 359 CB SER A 27 -0.796 2.083 -1.505 1.00 0.00 C ATOM 360 OG SER A 27 -1.334 1.192 -0.543 1.00 0.00 O ATOM 0 H SER A 27 0.603 3.295 -3.131 1.00 0.00 H new ATOM 0 HA SER A 27 0.925 0.842 -1.839 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.283 2.902 -1.000 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.604 2.525 -2.088 1.00 0.00 H new ATOM 0 HG SER A 27 -1.952 1.677 0.042 1.00 0.00 H new ATOM 366 N LEU A 28 -1.233 0.805 -4.329 1.00 0.00 N ATOM 367 CA LEU A 28 -1.991 -0.073 -5.214 1.00 0.00 C ATOM 368 C LEU A 28 -1.072 -1.076 -5.904 1.00 0.00 C ATOM 369 O LEU A 28 -1.387 -2.263 -5.993 1.00 0.00 O ATOM 370 CB LEU A 28 -2.744 0.751 -6.260 1.00 0.00 C ATOM 371 CG LEU A 28 -3.446 -0.044 -7.362 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.790 -0.560 -6.873 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.623 0.813 -8.607 1.00 0.00 C ATOM 0 H LEU A 28 -1.259 1.791 -4.589 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.711 -0.625 -4.609 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.489 1.359 -5.747 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.039 1.438 -6.728 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.823 -0.900 -7.620 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.275 -1.123 -7.670 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.639 -1.209 -6.010 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.421 0.282 -6.587 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.124 0.231 -9.381 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.225 1.688 -8.364 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.646 1.134 -8.970 1.00 0.00 H new ATOM 385 N ARG A 29 0.066 -0.591 -6.389 1.00 0.00 N ATOM 386 CA ARG A 29 1.031 -1.445 -7.071 1.00 0.00 C ATOM 387 C ARG A 29 1.364 -2.671 -6.225 1.00 0.00 C ATOM 388 O ARG A 29 1.375 -3.797 -6.723 1.00 0.00 O ATOM 389 CB ARG A 29 2.309 -0.662 -7.379 1.00 0.00 C ATOM 390 CG ARG A 29 2.273 0.062 -8.715 1.00 0.00 C ATOM 391 CD ARG A 29 3.148 1.305 -8.699 1.00 0.00 C ATOM 392 NE ARG A 29 4.549 0.992 -8.968 1.00 0.00 N ATOM 393 CZ ARG A 29 5.069 0.942 -10.189 1.00 0.00 C ATOM 394 NH1 ARG A 29 4.309 1.184 -11.248 1.00 0.00 N ATOM 395 NH2 ARG A 29 6.353 0.651 -10.353 1.00 0.00 N ATOM 0 H ARG A 29 0.342 0.389 -6.322 1.00 0.00 H new ATOM 0 HA ARG A 29 0.584 -1.781 -8.007 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.479 0.066 -6.586 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.156 -1.348 -7.370 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.609 -0.611 -9.504 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.246 0.342 -8.951 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.785 2.013 -9.444 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.066 1.794 -7.728 1.00 0.00 H new ATOM 0 HE ARG A 29 5.161 0.801 -8.175 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.322 1.409 -11.126 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.712 1.145 -12.184 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.942 0.465 -9.541 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.751 0.613 -11.291 1.00 0.00 H new ATOM 409 N LEU A 30 1.637 -2.444 -4.945 1.00 0.00 N ATOM 410 CA LEU A 30 1.972 -3.529 -4.030 1.00 0.00 C ATOM 411 C LEU A 30 0.722 -4.307 -3.628 1.00 0.00 C ATOM 412 O LEU A 30 0.727 -5.538 -3.599 1.00 0.00 O ATOM 413 CB LEU A 30 2.665 -2.976 -2.783 1.00 0.00 C ATOM 414 CG LEU A 30 4.149 -2.639 -2.935 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.549 -1.544 -1.958 1.00 0.00 C ATOM 416 CD2 LEU A 30 5.002 -3.881 -2.725 1.00 0.00 C ATOM 0 H LEU A 30 1.633 -1.518 -4.517 1.00 0.00 H new ATOM 0 HA LEU A 30 2.652 -4.208 -4.544 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.138 -2.075 -2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.559 -3.704 -1.979 1.00 0.00 H new ATOM 0 HG LEU A 30 4.318 -2.274 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.608 -1.317 -2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.961 -0.648 -2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.365 -1.882 -0.938 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.055 -3.622 -2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.830 -4.276 -1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.733 -4.636 -3.464 1.00 0.00 H new ATOM 428 N HIS A 31 -0.348 -3.580 -3.321 1.00 0.00 N ATOM 429 CA HIS A 31 -1.606 -4.202 -2.923 1.00 0.00 C ATOM 430 C HIS A 31 -2.049 -5.237 -3.953 1.00 0.00 C ATOM 431 O HIS A 31 -2.879 -6.098 -3.662 1.00 0.00 O ATOM 432 CB HIS A 31 -2.692 -3.140 -2.750 1.00 0.00 C ATOM 433 CG HIS A 31 -4.078 -3.658 -2.981 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.797 -4.339 -2.021 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.878 -3.589 -4.070 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.979 -4.668 -2.511 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.054 -4.225 -3.752 1.00 0.00 N ATOM 0 H HIS A 31 -0.369 -2.560 -3.340 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.448 -4.707 -1.970 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.630 -2.729 -1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.500 -2.319 -3.441 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.637 -3.121 -5.013 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.753 -5.208 -1.985 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.855 -4.337 -4.374 1.00 0.00 H new ATOM 445 N GLN A 32 -1.491 -5.145 -5.156 1.00 0.00 N ATOM 446 CA GLN A 32 -1.831 -6.072 -6.228 1.00 0.00 C ATOM 447 C GLN A 32 -1.010 -7.353 -6.121 1.00 0.00 C ATOM 448 O GLN A 32 -0.807 -8.056 -7.110 1.00 0.00 O ATOM 449 CB GLN A 32 -1.600 -5.417 -7.591 1.00 0.00 C ATOM 450 CG GLN A 32 -2.720 -4.479 -8.012 1.00 0.00 C ATOM 451 CD GLN A 32 -2.706 -4.184 -9.499 1.00 0.00 C ATOM 452 OE1 GLN A 32 -1.860 -4.692 -10.236 1.00 0.00 O ATOM 453 NE2 GLN A 32 -3.644 -3.359 -9.948 1.00 0.00 N ATOM 0 H GLN A 32 -0.802 -4.438 -5.412 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.886 -6.329 -6.130 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.663 -4.861 -7.564 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.487 -6.196 -8.345 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.679 -4.921 -7.742 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.633 -3.544 -7.459 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.325 -2.961 -9.301 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.684 -3.123 -10.940 1.00 0.00 H new ATOM 462 N ASN A 33 -0.539 -7.649 -4.914 1.00 0.00 N ATOM 463 CA ASN A 33 0.262 -8.845 -4.678 1.00 0.00 C ATOM 464 C ASN A 33 -0.592 -9.964 -4.090 1.00 0.00 C ATOM 465 O ASN A 33 -0.413 -11.136 -4.421 1.00 0.00 O ATOM 466 CB ASN A 33 1.426 -8.527 -3.737 1.00 0.00 C ATOM 467 CG ASN A 33 2.630 -7.973 -4.473 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.838 -8.262 -5.651 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.430 -7.171 -3.779 1.00 0.00 N ATOM 0 H ASN A 33 -0.698 -7.077 -4.084 1.00 0.00 H new ATOM 0 HA ASN A 33 0.660 -9.181 -5.636 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.098 -7.806 -2.988 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.715 -9.432 -3.203 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.256 -6.767 -4.221 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.218 -6.959 -2.804 1.00 0.00 H new ATOM 476 N VAL A 34 -1.521 -9.594 -3.214 1.00 0.00 N ATOM 477 CA VAL A 34 -2.405 -10.565 -2.581 1.00 0.00 C ATOM 478 C VAL A 34 -3.241 -11.307 -3.618 1.00 0.00 C ATOM 479 O VAL A 34 -3.465 -12.512 -3.504 1.00 0.00 O ATOM 480 CB VAL A 34 -3.346 -9.890 -1.566 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.546 -9.194 -0.475 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.270 -8.907 -2.270 1.00 0.00 C ATOM 0 H VAL A 34 -1.681 -8.628 -2.927 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.768 -11.277 -2.056 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.959 -10.660 -1.098 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.229 -8.723 0.232 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.930 -9.926 0.047 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.906 -8.434 -0.922 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.928 -8.439 -1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.675 -8.140 -2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.869 -9.437 -3.010 1.00 0.00 H new ATOM 492 N HIS A 35 -3.699 -10.578 -4.631 1.00 0.00 N ATOM 493 CA HIS A 35 -4.511 -11.167 -5.690 1.00 0.00 C ATOM 494 C HIS A 35 -3.757 -12.296 -6.387 1.00 0.00 C ATOM 495 O HIS A 35 -4.329 -13.342 -6.693 1.00 0.00 O ATOM 496 CB HIS A 35 -4.910 -10.099 -6.709 1.00 0.00 C ATOM 497 CG HIS A 35 -5.714 -8.981 -6.120 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.827 -9.187 -5.334 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.558 -7.639 -6.206 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.323 -8.020 -4.963 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.571 -7.065 -5.478 1.00 0.00 N ATOM 0 H HIS A 35 -3.522 -9.580 -4.741 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.412 -11.580 -5.237 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.009 -9.687 -7.164 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.485 -10.567 -7.508 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.208 -10.098 -5.079 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.782 -7.117 -6.746 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.195 -7.872 -4.344 1.00 0.00 H new