USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 182 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 Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00868 USER MOD Single : A 21 HIS : no HD1:sc= -0.278 X(o=-0.28,f=0.058) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.412 3.026 -0.656 1.00 0.00 N ATOM 115 CA LEU A 7 -12.974 3.347 -0.936 1.00 0.00 C ATOM 116 C LEU A 7 -12.041 2.340 -0.232 1.00 0.00 C ATOM 117 O LEU A 7 -10.856 2.326 -0.497 1.00 0.00 O ATOM 118 CB LEU A 7 -12.747 4.768 -0.396 1.00 0.00 C ATOM 119 CG LEU A 7 -12.200 5.670 -1.508 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.311 5.986 -2.514 1.00 0.00 C ATOM 121 CD2 LEU A 7 -11.688 6.979 -0.898 1.00 0.00 C ATOM 0 HA LEU A 7 -12.753 3.285 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.683 5.175 -0.014 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.047 4.741 0.439 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.385 5.155 -2.017 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.917 6.627 -3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.680 5.058 -2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.128 6.497 -2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.299 7.621 -1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.506 7.487 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.894 6.761 -0.183 1.00 0.00 H new ATOM 133 N ILE A 8 -12.560 1.500 0.648 1.00 0.00 N ATOM 134 CA ILE A 8 -11.707 0.487 1.364 1.00 0.00 C ATOM 135 C ILE A 8 -11.037 -0.425 0.329 1.00 0.00 C ATOM 136 O ILE A 8 -9.830 -0.584 0.328 1.00 0.00 O ATOM 137 CB ILE A 8 -12.668 -0.323 2.252 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.374 0.595 3.262 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.907 -1.420 3.008 1.00 0.00 C ATOM 140 CD1 ILE A 8 -12.370 1.184 4.263 1.00 0.00 C ATOM 0 H ILE A 8 -13.548 1.476 0.901 1.00 0.00 H new ATOM 0 HA ILE A 8 -10.923 0.953 1.960 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.414 -0.784 1.605 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.882 1.402 2.733 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.140 0.033 3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.603 -1.982 3.631 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.434 -2.093 2.293 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.143 -0.965 3.638 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.895 1.830 4.967 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -11.882 0.375 4.807 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -11.620 1.765 3.727 1.00 0.00 H new ATOM 152 N TRP A 9 -11.824 -1.012 -0.549 1.00 0.00 N ATOM 153 CA TRP A 9 -11.262 -1.915 -1.611 1.00 0.00 C ATOM 154 C TRP A 9 -10.228 -1.145 -2.447 1.00 0.00 C ATOM 155 O TRP A 9 -9.162 -1.654 -2.746 1.00 0.00 O ATOM 156 CB TRP A 9 -12.450 -2.335 -2.487 1.00 0.00 C ATOM 157 CG TRP A 9 -13.332 -3.289 -1.742 1.00 0.00 C ATOM 158 CD1 TRP A 9 -14.622 -3.053 -1.406 1.00 0.00 C ATOM 159 CD2 TRP A 9 -13.016 -4.621 -1.237 1.00 0.00 C ATOM 160 NE1 TRP A 9 -15.118 -4.153 -0.730 1.00 0.00 N ATOM 161 CE2 TRP A 9 -14.166 -5.145 -0.600 1.00 0.00 C ATOM 162 CE3 TRP A 9 -11.857 -5.415 -1.270 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -14.164 -6.414 -0.015 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -11.850 -6.689 -0.684 1.00 0.00 C ATOM 165 CH2 TRP A 9 -13.001 -7.188 -0.058 1.00 0.00 C ATOM 0 H TRP A 9 -12.838 -0.903 -0.575 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.763 -2.784 -1.182 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.022 -1.455 -2.783 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.088 -2.803 -3.403 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -15.174 -2.152 -1.630 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -16.070 -4.223 -0.371 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.965 -5.041 -1.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.053 -6.793 0.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -10.953 -7.289 -0.715 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -12.989 -8.170 0.391 1.00 0.00 H new ATOM 176 N TRP A 10 -10.542 0.083 -2.805 1.00 0.00 N ATOM 177 CA TRP A 10 -9.595 0.924 -3.607 1.00 0.00 C ATOM 178 C TRP A 10 -8.324 1.166 -2.780 1.00 0.00 C ATOM 179 O TRP A 10 -7.221 1.066 -3.287 1.00 0.00 O ATOM 180 CB TRP A 10 -10.343 2.238 -3.868 1.00 0.00 C ATOM 181 CG TRP A 10 -9.730 2.967 -5.023 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.207 2.955 -6.288 1.00 0.00 C ATOM 183 CD2 TRP A 10 -8.544 3.816 -5.042 1.00 0.00 C ATOM 184 NE1 TRP A 10 -9.392 3.741 -7.083 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.353 4.294 -6.361 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.627 4.214 -4.055 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.290 5.138 -6.686 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -6.556 5.061 -4.378 1.00 0.00 C ATOM 189 CH2 TRP A 10 -6.388 5.522 -5.689 1.00 0.00 C ATOM 0 H TRP A 10 -11.423 0.540 -2.572 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.293 0.455 -4.543 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.393 2.031 -4.076 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.312 2.865 -2.977 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.082 2.419 -6.624 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.540 3.893 -8.081 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.747 3.865 -3.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.165 5.491 -7.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.857 5.359 -3.611 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.562 6.174 -5.930 1.00 0.00 H new ATOM 200 N LEU A 11 -8.482 1.477 -1.508 1.00 0.00 N ATOM 201 CA LEU A 11 -7.303 1.721 -0.618 1.00 0.00 C ATOM 202 C LEU A 11 -6.468 0.441 -0.508 1.00 0.00 C ATOM 203 O LEU A 11 -5.258 0.500 -0.565 1.00 0.00 O ATOM 204 CB LEU A 11 -7.871 2.119 0.753 1.00 0.00 C ATOM 205 CG LEU A 11 -7.839 3.643 0.907 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.724 4.063 2.083 1.00 0.00 C ATOM 207 CD2 LEU A 11 -6.401 4.105 1.170 1.00 0.00 C ATOM 0 H LEU A 11 -9.388 1.572 -1.049 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.654 2.504 -1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.894 1.756 0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.289 1.652 1.547 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.209 4.101 -0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.698 5.148 2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.749 3.741 1.900 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.356 3.600 2.999 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.381 5.189 1.279 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.031 3.642 2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.766 3.813 0.333 1.00 0.00 H new ATOM 219 N GLN A 12 -7.101 -0.707 -0.364 1.00 0.00 N ATOM 220 CA GLN A 12 -6.344 -2.002 -0.263 1.00 0.00 C ATOM 221 C GLN A 12 -5.456 -2.175 -1.508 1.00 0.00 C ATOM 222 O GLN A 12 -4.306 -2.562 -1.410 1.00 0.00 O ATOM 223 CB GLN A 12 -7.414 -3.099 -0.196 1.00 0.00 C ATOM 224 CG GLN A 12 -6.897 -4.293 0.615 1.00 0.00 C ATOM 225 CD GLN A 12 -7.975 -4.747 1.606 1.00 0.00 C ATOM 226 OE1 GLN A 12 -7.808 -4.608 2.801 1.00 0.00 O ATOM 227 NE2 GLN A 12 -9.080 -5.286 1.164 1.00 0.00 N ATOM 0 H GLN A 12 -8.115 -0.801 -0.312 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.691 -2.037 0.609 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.321 -2.705 0.261 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.679 -3.421 -1.203 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.634 -5.113 -0.053 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.989 -4.016 1.151 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.224 -5.404 0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.799 -5.588 1.822 1.00 0.00 H new ATOM 236 N TYR A 13 -5.996 -1.873 -2.671 1.00 0.00 N ATOM 237 CA TYR A 13 -5.219 -1.988 -3.947 1.00 0.00 C ATOM 238 C TYR A 13 -3.957 -1.114 -3.861 1.00 0.00 C ATOM 239 O TYR A 13 -2.879 -1.527 -4.246 1.00 0.00 O ATOM 240 CB TYR A 13 -6.159 -1.470 -5.045 1.00 0.00 C ATOM 241 CG TYR A 13 -6.564 -2.607 -5.953 1.00 0.00 C ATOM 242 CD1 TYR A 13 -7.698 -3.372 -5.652 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.807 -2.899 -7.094 1.00 0.00 C ATOM 244 CE1 TYR A 13 -8.074 -4.426 -6.492 1.00 0.00 C ATOM 245 CE2 TYR A 13 -6.183 -3.953 -7.933 1.00 0.00 C ATOM 246 CZ TYR A 13 -7.317 -4.716 -7.632 1.00 0.00 C ATOM 247 OH TYR A 13 -7.688 -5.755 -8.461 1.00 0.00 O ATOM 0 H TYR A 13 -6.956 -1.548 -2.788 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.897 -3.010 -4.147 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.044 -1.019 -4.596 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.663 -0.691 -5.623 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.282 -3.148 -4.772 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.932 -2.310 -7.326 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.949 -5.016 -6.260 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.598 -4.178 -8.813 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.056 -5.820 -9.207 1.00 0.00 H new ATOM 257 N PHE A 14 -4.097 0.086 -3.347 1.00 0.00 N ATOM 258 CA PHE A 14 -2.923 1.006 -3.215 1.00 0.00 C ATOM 259 C PHE A 14 -2.057 0.604 -2.010 1.00 0.00 C ATOM 260 O PHE A 14 -0.855 0.781 -2.039 1.00 0.00 O ATOM 261 CB PHE A 14 -3.516 2.411 -3.046 1.00 0.00 C ATOM 262 CG PHE A 14 -3.502 3.117 -4.383 1.00 0.00 C ATOM 263 CD1 PHE A 14 -4.257 2.614 -5.453 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.730 4.271 -4.555 1.00 0.00 C ATOM 265 CE1 PHE A 14 -4.238 3.268 -6.690 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.711 4.924 -5.793 1.00 0.00 C ATOM 267 CZ PHE A 14 -3.465 4.422 -6.860 1.00 0.00 C ATOM 0 H PHE A 14 -4.981 0.469 -3.011 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.268 0.963 -4.085 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.535 2.346 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.939 2.978 -2.315 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.853 1.723 -5.322 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.148 4.658 -3.732 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.820 2.882 -7.514 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.115 5.815 -5.925 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.450 4.926 -7.815 1.00 0.00 H new ATOM 277 N ILE A 15 -2.652 0.062 -0.964 1.00 0.00 N ATOM 278 CA ILE A 15 -1.862 -0.363 0.241 1.00 0.00 C ATOM 279 C ILE A 15 -0.828 -1.423 -0.172 1.00 0.00 C ATOM 280 O ILE A 15 0.282 -1.413 0.325 1.00 0.00 O ATOM 281 CB ILE A 15 -2.878 -0.929 1.251 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.607 0.229 1.945 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.163 -1.772 2.316 1.00 0.00 C ATOM 284 CD1 ILE A 15 -4.901 -0.278 2.590 1.00 0.00 C ATOM 0 H ILE A 15 -3.656 -0.104 -0.896 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.312 0.467 0.686 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.590 -1.556 0.714 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.962 0.673 2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.834 1.012 1.222 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.895 -2.164 3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.642 -2.600 1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.443 -1.151 2.848 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.412 0.551 3.080 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.549 -0.701 1.822 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.664 -1.045 3.327 1.00 0.00 H new ATOM 296 N THR A 16 -1.177 -2.320 -1.074 1.00 0.00 N ATOM 297 CA THR A 16 -0.205 -3.373 -1.526 1.00 0.00 C ATOM 298 C THR A 16 1.066 -2.688 -2.054 1.00 0.00 C ATOM 299 O THR A 16 2.172 -3.114 -1.773 1.00 0.00 O ATOM 300 CB THR A 16 -0.898 -4.152 -2.653 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.202 -4.547 -2.244 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.076 -5.395 -2.999 1.00 0.00 C ATOM 0 H THR A 16 -2.095 -2.366 -1.516 1.00 0.00 H new ATOM 0 HA THR A 16 0.079 -4.042 -0.713 1.00 0.00 H new ATOM 0 HB THR A 16 -0.977 -3.509 -3.530 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.637 -5.042 -2.970 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.570 -5.947 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.919 -5.094 -3.326 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.009 -6.032 -2.118 1.00 0.00 H new ATOM 310 N ARG A 17 0.903 -1.622 -2.806 1.00 0.00 N ATOM 311 CA ARG A 17 2.083 -0.881 -3.349 1.00 0.00 C ATOM 312 C ARG A 17 2.670 -0.005 -2.233 1.00 0.00 C ATOM 313 O ARG A 17 3.874 0.087 -2.084 1.00 0.00 O ATOM 314 CB ARG A 17 1.548 -0.018 -4.501 1.00 0.00 C ATOM 315 CG ARG A 17 1.930 -0.648 -5.845 1.00 0.00 C ATOM 316 CD ARG A 17 2.546 0.420 -6.755 1.00 0.00 C ATOM 317 NE ARG A 17 3.318 -0.333 -7.788 1.00 0.00 N ATOM 318 CZ ARG A 17 4.605 -0.522 -7.642 1.00 0.00 C ATOM 319 NH1 ARG A 17 5.425 0.496 -7.700 1.00 0.00 N ATOM 320 NH2 ARG A 17 5.067 -1.732 -7.444 1.00 0.00 N ATOM 0 H ARG A 17 -0.003 -1.234 -3.067 1.00 0.00 H new ATOM 0 HA ARG A 17 2.871 -1.546 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.464 0.072 -4.427 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.957 0.990 -4.432 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.639 -1.461 -5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.049 -1.081 -6.319 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.774 1.037 -7.215 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.195 1.090 -6.191 1.00 0.00 H new ATOM 0 HE ARG A 17 2.841 -0.701 -8.611 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.061 1.436 -7.859 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.428 0.350 -7.586 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.424 -2.523 -7.404 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.069 -1.883 -7.330 1.00 0.00 H new ATOM 334 N ALA A 18 1.817 0.630 -1.452 1.00 0.00 N ATOM 335 CA ALA A 18 2.284 1.507 -0.328 1.00 0.00 C ATOM 336 C ALA A 18 3.173 0.719 0.645 1.00 0.00 C ATOM 337 O ALA A 18 4.170 1.237 1.114 1.00 0.00 O ATOM 338 CB ALA A 18 1.012 1.992 0.374 1.00 0.00 C ATOM 0 H ALA A 18 0.803 0.574 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 18 2.884 2.340 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.281 2.640 1.208 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.396 2.548 -0.333 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.452 1.134 0.747 1.00 0.00 H new ATOM 344 N GLU A 19 2.832 -0.520 0.944 1.00 0.00 N ATOM 345 CA GLU A 19 3.674 -1.336 1.883 1.00 0.00 C ATOM 346 C GLU A 19 5.098 -1.455 1.320 1.00 0.00 C ATOM 347 O GLU A 19 6.068 -1.311 2.044 1.00 0.00 O ATOM 348 CB GLU A 19 3.004 -2.713 1.975 1.00 0.00 C ATOM 349 CG GLU A 19 3.044 -3.217 3.425 1.00 0.00 C ATOM 350 CD GLU A 19 1.621 -3.511 3.918 1.00 0.00 C ATOM 351 OE1 GLU A 19 0.955 -4.334 3.308 1.00 0.00 O ATOM 352 OE2 GLU A 19 1.220 -2.909 4.900 1.00 0.00 O ATOM 0 H GLU A 19 2.009 -0.998 0.578 1.00 0.00 H new ATOM 0 HA GLU A 19 3.748 -0.879 2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.972 -2.649 1.631 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.514 -3.420 1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.653 -4.119 3.489 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.513 -2.470 4.066 1.00 0.00 H new ATOM 359 N ALA A 20 5.223 -1.701 0.030 1.00 0.00 N ATOM 360 CA ALA A 20 6.578 -1.814 -0.601 1.00 0.00 C ATOM 361 C ALA A 20 7.300 -0.462 -0.501 1.00 0.00 C ATOM 362 O ALA A 20 8.499 -0.413 -0.300 1.00 0.00 O ATOM 363 CB ALA A 20 6.334 -2.191 -2.066 1.00 0.00 C ATOM 0 H ALA A 20 4.440 -1.828 -0.611 1.00 0.00 H new ATOM 0 HA ALA A 20 7.201 -2.560 -0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.290 -2.288 -2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.798 -3.139 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.740 -1.414 -2.548 1.00 0.00 H new ATOM 369 N HIS A 21 6.575 0.630 -0.625 1.00 0.00 N ATOM 370 CA HIS A 21 7.210 1.984 -0.521 1.00 0.00 C ATOM 371 C HIS A 21 7.716 2.199 0.914 1.00 0.00 C ATOM 372 O HIS A 21 8.741 2.820 1.125 1.00 0.00 O ATOM 373 CB HIS A 21 6.112 2.992 -0.878 1.00 0.00 C ATOM 374 CG HIS A 21 6.094 3.199 -2.368 1.00 0.00 C ATOM 375 ND1 HIS A 21 6.630 4.328 -2.963 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.611 2.428 -3.397 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.461 4.207 -4.292 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.844 3.067 -4.612 1.00 0.00 N ATOM 0 H HIS A 21 5.569 0.639 -0.794 1.00 0.00 H new ATOM 0 HA HIS A 21 8.065 2.095 -1.187 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.143 2.627 -0.538 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.292 3.939 -0.370 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.124 1.471 -3.281 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.785 4.943 -5.013 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.597 2.736 -5.545 1.00 0.00 H new ATOM 386 N LEU A 22 7.005 1.674 1.893 1.00 0.00 N ATOM 387 CA LEU A 22 7.430 1.819 3.322 1.00 0.00 C ATOM 388 C LEU A 22 8.761 1.082 3.545 1.00 0.00 C ATOM 389 O LEU A 22 9.584 1.516 4.331 1.00 0.00 O ATOM 390 CB LEU A 22 6.310 1.182 4.155 1.00 0.00 C ATOM 391 CG LEU A 22 6.311 1.780 5.567 1.00 0.00 C ATOM 392 CD1 LEU A 22 5.181 2.805 5.691 1.00 0.00 C ATOM 393 CD2 LEU A 22 6.096 0.666 6.596 1.00 0.00 C ATOM 0 H LEU A 22 6.142 1.148 1.757 1.00 0.00 H new ATOM 0 HA LEU A 22 7.586 2.861 3.602 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.346 1.355 3.677 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.451 0.102 4.207 1.00 0.00 H new ATOM 0 HG LEU A 22 7.269 2.268 5.750 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.183 3.229 6.695 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.330 3.601 4.961 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.225 2.316 5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.097 1.092 7.599 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.139 0.178 6.410 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.899 -0.067 6.512 1.00 0.00 H new ATOM 405 N GLN A 23 8.982 -0.018 2.852 1.00 0.00 N ATOM 406 CA GLN A 23 10.263 -0.781 3.008 1.00 0.00 C ATOM 407 C GLN A 23 11.330 -0.158 2.092 1.00 0.00 C ATOM 408 O GLN A 23 11.843 -0.799 1.190 1.00 0.00 O ATOM 409 CB GLN A 23 9.933 -2.225 2.597 1.00 0.00 C ATOM 410 CG GLN A 23 10.931 -3.188 3.248 1.00 0.00 C ATOM 411 CD GLN A 23 11.143 -4.411 2.348 1.00 0.00 C ATOM 412 OE1 GLN A 23 11.696 -4.298 1.272 1.00 0.00 O ATOM 413 NE2 GLN A 23 10.723 -5.585 2.741 1.00 0.00 N ATOM 0 H GLN A 23 8.325 -0.419 2.183 1.00 0.00 H new ATOM 0 HA GLN A 23 10.657 -0.754 4.024 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.917 -2.477 2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.973 -2.323 1.512 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.881 -2.681 3.416 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.561 -3.504 4.223 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.258 -5.685 3.644 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.860 -6.401 2.145 1.00 0.00 H new ATOM 422 N VAL A 24 11.649 1.100 2.328 1.00 0.00 N ATOM 423 CA VAL A 24 12.667 1.838 1.507 1.00 0.00 C ATOM 424 C VAL A 24 12.360 1.666 0.007 1.00 0.00 C ATOM 425 O VAL A 24 13.257 1.451 -0.786 1.00 0.00 O ATOM 426 CB VAL A 24 14.042 1.247 1.888 1.00 0.00 C ATOM 427 CG1 VAL A 24 15.162 2.122 1.313 1.00 0.00 C ATOM 428 CG2 VAL A 24 14.199 1.200 3.415 1.00 0.00 C ATOM 0 H VAL A 24 11.234 1.657 3.075 1.00 0.00 H new ATOM 0 HA VAL A 24 12.653 2.910 1.703 1.00 0.00 H new ATOM 0 HB VAL A 24 14.105 0.238 1.481 1.00 0.00 H new ATOM 0 HG11 VAL A 24 16.129 1.700 1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 24 15.074 2.158 0.227 1.00 0.00 H new ATOM 0 HG13 VAL A 24 15.080 3.131 1.717 1.00 0.00 H new ATOM 0 HG21 VAL A 24 15.173 0.781 3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 24 14.122 2.209 3.820 1.00 0.00 H new ATOM 0 HG23 VAL A 24 13.414 0.576 3.842 1.00 0.00 H new ATOM 438 N TRP A 25 11.089 1.766 -0.366 1.00 0.00 N ATOM 439 CA TRP A 25 10.639 1.618 -1.800 1.00 0.00 C ATOM 440 C TRP A 25 11.526 0.619 -2.564 1.00 0.00 C ATOM 441 O TRP A 25 12.173 0.960 -3.540 1.00 0.00 O ATOM 442 CB TRP A 25 10.650 3.025 -2.452 1.00 0.00 C ATOM 443 CG TRP A 25 11.695 3.931 -1.860 1.00 0.00 C ATOM 444 CD1 TRP A 25 11.495 4.762 -0.809 1.00 0.00 C ATOM 445 CD2 TRP A 25 13.085 4.109 -2.262 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.673 5.433 -0.538 1.00 0.00 N ATOM 447 CE2 TRP A 25 13.681 5.067 -1.407 1.00 0.00 C ATOM 448 CE3 TRP A 25 13.878 3.541 -3.273 1.00 0.00 C ATOM 449 CZ2 TRP A 25 15.018 5.445 -1.552 1.00 0.00 C ATOM 450 CZ3 TRP A 25 15.220 3.918 -3.422 1.00 0.00 C ATOM 451 CH2 TRP A 25 15.790 4.867 -2.564 1.00 0.00 C ATOM 0 H TRP A 25 10.327 1.949 0.287 1.00 0.00 H new ATOM 0 HA TRP A 25 9.629 1.210 -1.837 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.827 2.923 -3.523 1.00 0.00 H new ATOM 0 HB3 TRP A 25 9.668 3.483 -2.334 1.00 0.00 H new ATOM 0 HD1 TRP A 25 10.566 4.881 -0.270 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.784 6.115 0.212 1.00 0.00 H new ATOM 0 HE3 TRP A 25 13.450 2.808 -3.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 15.452 6.178 -0.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 15.818 3.474 -4.204 1.00 0.00 H new ATOM 0 HH2 TRP A 25 16.825 5.152 -2.684 1.00 0.00 H new ATOM 462 N ILE A 26 11.564 -0.612 -2.104 1.00 0.00 N ATOM 463 CA ILE A 26 12.411 -1.652 -2.770 1.00 0.00 C ATOM 464 C ILE A 26 11.994 -1.859 -4.242 1.00 0.00 C ATOM 465 O ILE A 26 10.841 -2.132 -4.528 1.00 0.00 O ATOM 466 CB ILE A 26 12.257 -2.928 -1.916 1.00 0.00 C ATOM 467 CG1 ILE A 26 13.297 -3.967 -2.358 1.00 0.00 C ATOM 468 CG2 ILE A 26 10.852 -3.529 -2.047 1.00 0.00 C ATOM 469 CD1 ILE A 26 14.662 -3.633 -1.749 1.00 0.00 C ATOM 0 H ILE A 26 11.041 -0.940 -1.292 1.00 0.00 H new ATOM 0 HA ILE A 26 13.458 -1.354 -2.820 1.00 0.00 H new ATOM 0 HB ILE A 26 12.413 -2.656 -0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.984 -4.963 -2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 26 13.369 -3.982 -3.446 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.781 -4.426 -1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.112 -2.801 -1.714 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.663 -3.788 -3.089 1.00 0.00 H new ATOM 0 HD11 ILE A 26 15.394 -4.375 -2.068 1.00 0.00 H new ATOM 0 HD12 ILE A 26 14.978 -2.645 -2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.587 -3.641 -0.662 1.00 0.00 H new