USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 321 TYR OH : rot 130:sc= -0.281 USER MOD Single : A 322 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.704 -1.411 1.277 1.00 0.00 N ATOM 108 CA PRO A 314 2.758 -1.664 0.260 1.00 0.00 C ATOM 109 C PRO A 314 3.612 -0.413 0.012 1.00 0.00 C ATOM 110 O PRO A 314 3.375 0.642 0.570 1.00 0.00 O ATOM 111 CB PRO A 314 1.972 -2.046 -0.989 1.00 0.00 C ATOM 112 CG PRO A 314 0.627 -1.420 -0.812 1.00 0.00 C ATOM 113 CD PRO A 314 0.368 -1.321 0.670 1.00 0.00 C ATOM 0 HA PRO A 314 3.461 -2.437 0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.462 -1.678 -1.890 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.893 -3.129 -1.089 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.599 -0.433 -1.273 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.143 -2.020 -1.297 1.00 0.00 H new ATOM 0 HD2 PRO A 314 -0.123 -0.382 0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.281 -2.126 1.015 1.00 0.00 H new ATOM 121 N ILE A 315 4.613 -0.540 -0.820 1.00 0.00 N ATOM 122 CA ILE A 315 5.522 0.615 -1.122 1.00 0.00 C ATOM 123 C ILE A 315 4.834 1.640 -2.040 1.00 0.00 C ATOM 124 O ILE A 315 5.094 2.828 -1.967 1.00 0.00 O ATOM 125 CB ILE A 315 6.740 -0.035 -1.811 1.00 0.00 C ATOM 126 CG1 ILE A 315 8.027 0.696 -1.414 1.00 0.00 C ATOM 127 CG2 ILE A 315 6.590 -0.004 -3.337 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.900 2.196 -1.695 1.00 0.00 C ATOM 0 H ILE A 315 4.845 -1.404 -1.311 1.00 0.00 H new ATOM 0 HA ILE A 315 5.802 1.172 -0.228 1.00 0.00 H new ATOM 0 HB ILE A 315 6.794 -1.073 -1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 315 8.232 0.534 -0.356 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.871 0.286 -1.969 1.00 0.00 H new ATOM 0 HG21 ILE A 315 7.462 -0.468 -3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 315 5.693 -0.551 -3.626 1.00 0.00 H new ATOM 0 HG23 ILE A 315 6.509 1.030 -3.674 1.00 0.00 H new ATOM 0 HD11 ILE A 315 8.823 2.700 -1.407 1.00 0.00 H new ATOM 0 HD12 ILE A 315 7.717 2.353 -2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 315 7.069 2.605 -1.120 1.00 0.00 H new ATOM 140 N TRP A 316 3.970 1.183 -2.901 1.00 0.00 N ATOM 141 CA TRP A 316 3.268 2.115 -3.840 1.00 0.00 C ATOM 142 C TRP A 316 1.975 2.673 -3.221 1.00 0.00 C ATOM 143 O TRP A 316 1.357 3.563 -3.775 1.00 0.00 O ATOM 144 CB TRP A 316 2.965 1.283 -5.099 1.00 0.00 C ATOM 145 CG TRP A 316 2.140 0.084 -4.740 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.633 -1.151 -4.490 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.697 -0.010 -4.586 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.581 -1.998 -4.189 1.00 0.00 N ATOM 149 CE2 TRP A 316 0.366 -1.340 -4.237 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.347 0.923 -4.715 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -0.956 -1.730 -4.021 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.678 0.534 -4.498 1.00 0.00 C ATOM 153 CH2 TRP A 316 -1.981 -0.788 -4.152 1.00 0.00 C ATOM 0 H TRP A 316 3.715 0.200 -2.999 1.00 0.00 H new ATOM 0 HA TRP A 316 3.885 2.984 -4.069 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.434 1.894 -5.829 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.897 0.966 -5.567 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.676 -1.430 -4.520 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.689 -2.986 -3.960 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.123 1.945 -4.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.186 -2.751 -3.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.473 1.259 -4.599 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.007 -1.081 -3.986 1.00 0.00 H new ATOM 164 N ALA A 317 1.568 2.176 -2.079 1.00 0.00 N ATOM 165 CA ALA A 317 0.325 2.700 -1.435 1.00 0.00 C ATOM 166 C ALA A 317 0.649 3.214 -0.025 1.00 0.00 C ATOM 167 O ALA A 317 0.283 2.612 0.967 1.00 0.00 O ATOM 168 CB ALA A 317 -0.635 1.509 -1.379 1.00 0.00 C ATOM 0 H ALA A 317 2.042 1.432 -1.566 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.111 3.534 -1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.572 1.819 -0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.830 1.151 -2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.187 0.708 -0.790 1.00 0.00 H new ATOM 174 N ARG A 318 1.335 4.325 0.064 1.00 0.00 N ATOM 175 CA ARG A 318 1.693 4.894 1.399 1.00 0.00 C ATOM 176 C ARG A 318 1.272 6.368 1.474 1.00 0.00 C ATOM 177 O ARG A 318 0.900 6.955 0.474 1.00 0.00 O ATOM 178 CB ARG A 318 3.218 4.774 1.480 1.00 0.00 C ATOM 179 CG ARG A 318 3.598 3.428 2.100 1.00 0.00 C ATOM 180 CD ARG A 318 4.992 3.017 1.615 1.00 0.00 C ATOM 181 NE ARG A 318 5.846 3.007 2.838 1.00 0.00 N ATOM 182 CZ ARG A 318 5.805 1.990 3.660 1.00 0.00 C ATOM 183 NH1 ARG A 318 6.062 0.785 3.223 1.00 0.00 N ATOM 184 NH2 ARG A 318 5.510 2.182 4.921 1.00 0.00 N ATOM 0 H ARG A 318 1.665 4.866 -0.736 1.00 0.00 H new ATOM 0 HA ARG A 318 1.195 4.375 2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.653 4.862 0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.625 5.589 2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.586 3.500 3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.867 2.669 1.823 1.00 0.00 H new ATOM 0 HD2 ARG A 318 4.970 2.035 1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.374 3.719 0.874 1.00 0.00 H new ATOM 0 HE ARG A 318 6.463 3.795 3.034 1.00 0.00 H new ATOM 0 HH11 ARG A 318 6.295 0.637 2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 318 6.030 -0.008 3.864 1.00 0.00 H new ATOM 0 HH21 ARG A 318 5.313 3.123 5.261 1.00 0.00 H new ATOM 0 HH22 ARG A 318 5.478 1.390 5.563 1.00 0.00 H new ATOM 198 N PRO A 319 1.365 6.930 2.658 1.00 0.00 N ATOM 199 CA PRO A 319 1.009 8.362 2.854 1.00 0.00 C ATOM 200 C PRO A 319 2.017 9.254 2.122 1.00 0.00 C ATOM 201 O PRO A 319 1.663 10.256 1.530 1.00 0.00 O ATOM 202 CB PRO A 319 1.090 8.548 4.369 1.00 0.00 C ATOM 203 CG PRO A 319 2.018 7.473 4.834 1.00 0.00 C ATOM 204 CD PRO A 319 1.807 6.303 3.912 1.00 0.00 C ATOM 0 HA PRO A 319 0.028 8.628 2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 319 1.469 9.537 4.627 1.00 0.00 H new ATOM 0 HB3 PRO A 319 0.108 8.452 4.833 1.00 0.00 H new ATOM 0 HG2 PRO A 319 3.053 7.812 4.801 1.00 0.00 H new ATOM 0 HG3 PRO A 319 1.806 7.197 5.867 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.724 5.731 3.773 1.00 0.00 H new ATOM 0 HD3 PRO A 319 1.058 5.614 4.302 1.00 0.00 H new ATOM 212 N ASP A 320 3.268 8.872 2.143 1.00 0.00 N ATOM 213 CA ASP A 320 4.321 9.658 1.437 1.00 0.00 C ATOM 214 C ASP A 320 4.728 8.925 0.148 1.00 0.00 C ATOM 215 O ASP A 320 5.890 8.884 -0.213 1.00 0.00 O ATOM 216 CB ASP A 320 5.493 9.727 2.422 1.00 0.00 C ATOM 217 CG ASP A 320 6.197 11.079 2.285 1.00 0.00 C ATOM 218 OD1 ASP A 320 7.102 11.174 1.473 1.00 0.00 O ATOM 219 OD2 ASP A 320 5.817 11.996 2.995 1.00 0.00 O ATOM 0 H ASP A 320 3.607 8.040 2.625 1.00 0.00 H new ATOM 0 HA ASP A 320 3.985 10.654 1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 320 5.133 9.595 3.442 1.00 0.00 H new ATOM 0 HB3 ASP A 320 6.196 8.918 2.225 1.00 0.00 H new ATOM 224 N TYR A 321 3.767 8.332 -0.532 1.00 0.00 N ATOM 225 CA TYR A 321 4.055 7.578 -1.795 1.00 0.00 C ATOM 226 C TYR A 321 5.040 8.345 -2.687 1.00 0.00 C ATOM 227 O TYR A 321 4.824 9.494 -3.029 1.00 0.00 O ATOM 228 CB TYR A 321 2.691 7.438 -2.485 1.00 0.00 C ATOM 229 CG TYR A 321 2.864 6.872 -3.878 1.00 0.00 C ATOM 230 CD1 TYR A 321 3.586 5.687 -4.074 1.00 0.00 C ATOM 231 CD2 TYR A 321 2.298 7.535 -4.974 1.00 0.00 C ATOM 232 CE1 TYR A 321 3.741 5.169 -5.365 1.00 0.00 C ATOM 233 CE2 TYR A 321 2.453 7.017 -6.264 1.00 0.00 C ATOM 234 CZ TYR A 321 3.175 5.833 -6.459 1.00 0.00 C ATOM 235 OH TYR A 321 3.327 5.321 -7.731 1.00 0.00 O ATOM 0 H TYR A 321 2.784 8.341 -0.259 1.00 0.00 H new ATOM 0 HA TYR A 321 4.520 6.612 -1.596 1.00 0.00 H new ATOM 0 HB2 TYR A 321 2.044 6.786 -1.898 1.00 0.00 H new ATOM 0 HB3 TYR A 321 2.201 8.410 -2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 321 4.022 5.174 -3.230 1.00 0.00 H new ATOM 0 HD2 TYR A 321 1.741 8.448 -4.823 1.00 0.00 H new ATOM 0 HE1 TYR A 321 4.298 4.256 -5.517 1.00 0.00 H new ATOM 0 HE2 TYR A 321 2.016 7.529 -7.109 1.00 0.00 H new ATOM 0 HH TYR A 321 2.453 5.276 -8.172 1.00 0.00 H new ATOM 245 N ASN A 322 6.117 7.703 -3.061 1.00 0.00 N ATOM 246 CA ASN A 322 7.140 8.363 -3.936 1.00 0.00 C ATOM 247 C ASN A 322 6.545 8.656 -5.323 1.00 0.00 C ATOM 248 O ASN A 322 5.489 8.154 -5.661 1.00 0.00 O ATOM 249 CB ASN A 322 8.286 7.349 -4.044 1.00 0.00 C ATOM 250 CG ASN A 322 9.020 7.252 -2.703 1.00 0.00 C ATOM 251 OD1 ASN A 322 9.790 8.125 -2.353 1.00 0.00 O ATOM 252 ND2 ASN A 322 8.816 6.218 -1.930 1.00 0.00 N ATOM 0 H ASN A 322 6.336 6.742 -2.797 1.00 0.00 H new ATOM 0 HA ASN A 322 7.477 9.316 -3.529 1.00 0.00 H new ATOM 0 HB2 ASN A 322 7.894 6.372 -4.326 1.00 0.00 H new ATOM 0 HB3 ASN A 322 8.980 7.653 -4.828 1.00 0.00 H new ATOM 0 HD21 ASN A 322 9.302 6.146 -1.036 1.00 0.00 H new ATOM 0 HD22 ASN A 322 8.171 5.484 -2.220 1.00 0.00 H new ATOM 259 N PRO A 323 7.244 9.464 -6.087 1.00 0.00 N ATOM 260 CA PRO A 323 6.770 9.826 -7.451 1.00 0.00 C ATOM 261 C PRO A 323 6.841 8.612 -8.394 1.00 0.00 C ATOM 262 O PRO A 323 7.844 7.923 -8.440 1.00 0.00 O ATOM 263 CB PRO A 323 7.738 10.925 -7.887 1.00 0.00 C ATOM 264 CG PRO A 323 8.973 10.691 -7.080 1.00 0.00 C ATOM 265 CD PRO A 323 8.525 10.110 -5.765 1.00 0.00 C ATOM 0 HA PRO A 323 5.730 10.152 -7.470 1.00 0.00 H new ATOM 0 HB2 PRO A 323 7.947 10.867 -8.955 1.00 0.00 H new ATOM 0 HB3 PRO A 323 7.323 11.915 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 323 9.649 10.008 -7.595 1.00 0.00 H new ATOM 0 HG3 PRO A 323 9.518 11.623 -6.926 1.00 0.00 H new ATOM 0 HD2 PRO A 323 9.248 9.393 -5.377 1.00 0.00 H new ATOM 0 HD3 PRO A 323 8.404 10.883 -5.006 1.00 0.00 H new ATOM 273 N PRO A 324 5.764 8.388 -9.113 1.00 0.00 N ATOM 274 CA PRO A 324 5.697 7.242 -10.060 1.00 0.00 C ATOM 275 C PRO A 324 6.565 7.501 -11.304 1.00 0.00 C ATOM 276 O PRO A 324 7.354 8.427 -11.339 1.00 0.00 O ATOM 277 CB PRO A 324 4.217 7.171 -10.431 1.00 0.00 C ATOM 278 CG PRO A 324 3.690 8.552 -10.205 1.00 0.00 C ATOM 279 CD PRO A 324 4.518 9.169 -9.108 1.00 0.00 C ATOM 0 HA PRO A 324 6.071 6.314 -9.628 1.00 0.00 H new ATOM 0 HB2 PRO A 324 4.085 6.864 -11.469 1.00 0.00 H new ATOM 0 HB3 PRO A 324 3.691 6.443 -9.814 1.00 0.00 H new ATOM 0 HG2 PRO A 324 3.758 9.144 -11.118 1.00 0.00 H new ATOM 0 HG3 PRO A 324 2.638 8.521 -9.922 1.00 0.00 H new ATOM 0 HD2 PRO A 324 4.709 10.225 -9.299 1.00 0.00 H new ATOM 0 HD3 PRO A 324 4.013 9.106 -8.144 1.00 0.00 H new ATOM 287 N LEU A 325 6.417 6.676 -12.318 1.00 0.00 N ATOM 288 CA LEU A 325 7.221 6.839 -13.576 1.00 0.00 C ATOM 289 C LEU A 325 8.724 6.822 -13.260 1.00 0.00 C ATOM 290 O LEU A 325 9.377 7.848 -13.227 1.00 0.00 O ATOM 291 CB LEU A 325 6.800 8.194 -14.166 1.00 0.00 C ATOM 292 CG LEU A 325 5.429 8.060 -14.838 1.00 0.00 C ATOM 293 CD1 LEU A 325 4.347 8.620 -13.912 1.00 0.00 C ATOM 294 CD2 LEU A 325 5.428 8.843 -16.153 1.00 0.00 C ATOM 0 H LEU A 325 5.767 5.890 -12.327 1.00 0.00 H new ATOM 0 HA LEU A 325 7.040 6.026 -14.279 1.00 0.00 H new ATOM 0 HB2 LEU A 325 6.758 8.947 -13.379 1.00 0.00 H new ATOM 0 HB3 LEU A 325 7.540 8.532 -14.891 1.00 0.00 H new ATOM 0 HG LEU A 325 5.225 7.008 -15.039 1.00 0.00 H new ATOM 0 HD11 LEU A 325 3.373 8.524 -14.391 1.00 0.00 H new ATOM 0 HD12 LEU A 325 4.347 8.064 -12.975 1.00 0.00 H new ATOM 0 HD13 LEU A 325 4.550 9.672 -13.710 1.00 0.00 H new ATOM 0 HD21 LEU A 325 4.453 8.748 -16.632 1.00 0.00 H new ATOM 0 HD22 LEU A 325 5.632 9.894 -15.951 1.00 0.00 H new ATOM 0 HD23 LEU A 325 6.197 8.445 -16.814 1.00 0.00 H new