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 150:sc= 0 USER MOD Single : A 322 ASN : amide:sc= -0.0531 X(o=-0.053,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.699 -0.888 1.435 1.00 0.00 N ATOM 108 CA PRO A 314 2.742 -1.361 0.488 1.00 0.00 C ATOM 109 C PRO A 314 3.714 -0.227 0.140 1.00 0.00 C ATOM 110 O PRO A 314 3.664 0.845 0.713 1.00 0.00 O ATOM 111 CB PRO A 314 1.944 -1.794 -0.739 1.00 0.00 C ATOM 112 CG PRO A 314 0.673 -1.009 -0.676 1.00 0.00 C ATOM 113 CD PRO A 314 0.395 -0.721 0.776 1.00 0.00 C ATOM 0 HA PRO A 314 3.355 -2.164 0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.491 -1.585 -1.658 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.746 -2.866 -0.722 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.766 -0.081 -1.241 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.148 -1.571 -1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.006 0.288 0.914 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.347 -1.408 1.183 1.00 0.00 H new ATOM 121 N ILE A 315 4.597 -0.455 -0.801 1.00 0.00 N ATOM 122 CA ILE A 315 5.579 0.611 -1.193 1.00 0.00 C ATOM 123 C ILE A 315 5.003 1.495 -2.310 1.00 0.00 C ATOM 124 O ILE A 315 5.563 2.521 -2.646 1.00 0.00 O ATOM 125 CB ILE A 315 6.831 -0.129 -1.690 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.160 -1.310 -0.762 1.00 0.00 C ATOM 127 CG2 ILE A 315 8.018 0.841 -1.713 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.361 -0.813 0.673 1.00 0.00 C ATOM 0 H ILE A 315 4.682 -1.331 -1.316 1.00 0.00 H new ATOM 0 HA ILE A 315 5.807 1.267 -0.353 1.00 0.00 H new ATOM 0 HB ILE A 315 6.640 -0.510 -2.693 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.353 -2.042 -0.792 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.061 -1.815 -1.109 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.908 0.319 -2.065 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.796 1.672 -2.383 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.195 1.223 -0.708 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.593 -1.658 1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.184 -0.099 0.699 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.449 -0.328 1.021 1.00 0.00 H new ATOM 140 N TRP A 316 3.889 1.110 -2.877 1.00 0.00 N ATOM 141 CA TRP A 316 3.265 1.927 -3.965 1.00 0.00 C ATOM 142 C TRP A 316 1.991 2.627 -3.453 1.00 0.00 C ATOM 143 O TRP A 316 1.424 3.463 -4.128 1.00 0.00 O ATOM 144 CB TRP A 316 2.938 0.927 -5.085 1.00 0.00 C ATOM 145 CG TRP A 316 1.901 -0.047 -4.619 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.158 -1.272 -4.102 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.454 0.106 -4.615 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.956 -1.878 -3.779 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.122 -1.068 -4.077 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.405 1.142 -5.021 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.504 -1.208 -3.946 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.794 1.004 -4.892 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.343 -0.167 -4.355 1.00 0.00 C ATOM 0 H TRP A 316 3.381 0.260 -2.633 1.00 0.00 H new ATOM 0 HA TRP A 316 3.928 2.718 -4.317 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.578 1.460 -5.965 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.841 0.394 -5.382 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.138 -1.704 -3.965 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.876 -2.809 -3.371 1.00 0.00 H new ATOM 0 HE3 TRP A 316 0.008 2.050 -5.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.922 -2.113 -3.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.445 1.806 -5.209 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.414 -0.266 -4.257 1.00 0.00 H new ATOM 164 N ALA A 317 1.549 2.296 -2.261 1.00 0.00 N ATOM 165 CA ALA A 317 0.324 2.939 -1.691 1.00 0.00 C ATOM 166 C ALA A 317 0.529 3.190 -0.189 1.00 0.00 C ATOM 167 O ALA A 317 -0.010 2.488 0.649 1.00 0.00 O ATOM 168 CB ALA A 317 -0.805 1.930 -1.924 1.00 0.00 C ATOM 0 H ALA A 317 1.989 1.603 -1.656 1.00 0.00 H new ATOM 0 HA ALA A 317 0.100 3.901 -2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.739 2.332 -1.531 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.911 1.743 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.569 0.996 -1.414 1.00 0.00 H new ATOM 174 N ARG A 318 1.311 4.182 0.159 1.00 0.00 N ATOM 175 CA ARG A 318 1.559 4.469 1.605 1.00 0.00 C ATOM 176 C ARG A 318 1.347 5.961 1.914 1.00 0.00 C ATOM 177 O ARG A 318 1.854 6.819 1.214 1.00 0.00 O ATOM 178 CB ARG A 318 3.017 4.052 1.865 1.00 0.00 C ATOM 179 CG ARG A 318 3.974 4.826 0.945 1.00 0.00 C ATOM 180 CD ARG A 318 4.428 3.925 -0.210 1.00 0.00 C ATOM 181 NE ARG A 318 3.983 4.622 -1.454 1.00 0.00 N ATOM 182 CZ ARG A 318 4.465 5.797 -1.761 1.00 0.00 C ATOM 183 NH1 ARG A 318 5.663 5.897 -2.277 1.00 0.00 N ATOM 184 NH2 ARG A 318 3.745 6.871 -1.560 1.00 0.00 N ATOM 0 H ARG A 318 1.787 4.804 -0.494 1.00 0.00 H new ATOM 0 HA ARG A 318 0.867 3.924 2.247 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.274 4.240 2.907 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.130 2.981 1.697 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.477 5.713 0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 318 4.839 5.170 1.512 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.509 3.789 -0.201 1.00 0.00 H new ATOM 0 HD3 ARG A 318 3.982 2.933 -0.134 1.00 0.00 H new ATOM 0 HE ARG A 318 3.299 4.178 -2.067 1.00 0.00 H new ATOM 0 HH11 ARG A 318 6.220 5.058 -2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 318 6.040 6.814 -2.517 1.00 0.00 H new ATOM 0 HH21 ARG A 318 2.808 6.790 -1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 318 4.120 7.789 -1.799 1.00 0.00 H new ATOM 198 N PRO A 319 0.607 6.219 2.964 1.00 0.00 N ATOM 199 CA PRO A 319 0.335 7.619 3.382 1.00 0.00 C ATOM 200 C PRO A 319 1.564 8.217 4.083 1.00 0.00 C ATOM 201 O PRO A 319 1.867 9.387 3.938 1.00 0.00 O ATOM 202 CB PRO A 319 -0.832 7.483 4.354 1.00 0.00 C ATOM 203 CG PRO A 319 -0.742 6.087 4.889 1.00 0.00 C ATOM 204 CD PRO A 319 -0.047 5.244 3.849 1.00 0.00 C ATOM 0 HA PRO A 319 0.111 8.280 2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.762 8.217 5.157 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.784 7.650 3.851 1.00 0.00 H new ATOM 0 HG2 PRO A 319 -0.188 6.072 5.827 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -1.736 5.693 5.100 1.00 0.00 H new ATOM 0 HD2 PRO A 319 0.680 4.571 4.304 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.757 4.624 3.301 1.00 0.00 H new ATOM 212 N ASP A 320 2.263 7.415 4.841 1.00 0.00 N ATOM 213 CA ASP A 320 3.477 7.901 5.569 1.00 0.00 C ATOM 214 C ASP A 320 4.755 7.513 4.803 1.00 0.00 C ATOM 215 O ASP A 320 5.749 7.130 5.393 1.00 0.00 O ATOM 216 CB ASP A 320 3.420 7.207 6.941 1.00 0.00 C ATOM 217 CG ASP A 320 3.595 5.688 6.783 1.00 0.00 C ATOM 218 OD1 ASP A 320 2.706 5.059 6.232 1.00 0.00 O ATOM 219 OD2 ASP A 320 4.612 5.180 7.223 1.00 0.00 O ATOM 0 H ASP A 320 2.043 6.430 4.990 1.00 0.00 H new ATOM 0 HA ASP A 320 3.496 8.986 5.666 1.00 0.00 H new ATOM 0 HB2 ASP A 320 4.202 7.604 7.589 1.00 0.00 H new ATOM 0 HB3 ASP A 320 2.467 7.421 7.424 1.00 0.00 H new ATOM 224 N TYR A 321 4.730 7.607 3.492 1.00 0.00 N ATOM 225 CA TYR A 321 5.929 7.244 2.672 1.00 0.00 C ATOM 226 C TYR A 321 7.199 7.904 3.228 1.00 0.00 C ATOM 227 O TYR A 321 7.273 9.110 3.375 1.00 0.00 O ATOM 228 CB TYR A 321 5.622 7.767 1.262 1.00 0.00 C ATOM 229 CG TYR A 321 6.820 7.557 0.360 1.00 0.00 C ATOM 230 CD1 TYR A 321 7.457 6.310 0.311 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.293 8.615 -0.426 1.00 0.00 C ATOM 232 CE1 TYR A 321 8.565 6.122 -0.524 1.00 0.00 C ATOM 233 CE2 TYR A 321 8.402 8.426 -1.260 1.00 0.00 C ATOM 234 CZ TYR A 321 9.037 7.181 -1.309 1.00 0.00 C ATOM 235 OH TYR A 321 10.129 6.996 -2.131 1.00 0.00 O ATOM 0 H TYR A 321 3.923 7.922 2.953 1.00 0.00 H new ATOM 0 HA TYR A 321 6.113 6.170 2.681 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.754 7.249 0.854 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.370 8.827 1.305 1.00 0.00 H new ATOM 0 HD1 TYR A 321 7.093 5.494 0.917 1.00 0.00 H new ATOM 0 HD2 TYR A 321 6.803 9.577 -0.389 1.00 0.00 H new ATOM 0 HE1 TYR A 321 9.055 5.161 -0.563 1.00 0.00 H new ATOM 0 HE2 TYR A 321 8.767 9.242 -1.866 1.00 0.00 H new ATOM 0 HH TYR A 321 10.053 7.582 -2.913 1.00 0.00 H new ATOM 245 N ASN A 322 8.194 7.109 3.528 1.00 0.00 N ATOM 246 CA ASN A 322 9.475 7.661 4.071 1.00 0.00 C ATOM 247 C ASN A 322 10.136 8.579 3.032 1.00 0.00 C ATOM 248 O ASN A 322 9.999 8.359 1.842 1.00 0.00 O ATOM 249 CB ASN A 322 10.364 6.442 4.342 1.00 0.00 C ATOM 250 CG ASN A 322 9.708 5.541 5.393 1.00 0.00 C ATOM 251 OD1 ASN A 322 9.699 5.863 6.564 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.155 4.416 5.022 1.00 0.00 N ATOM 0 H ASN A 322 8.175 6.095 3.420 1.00 0.00 H new ATOM 0 HA ASN A 322 9.314 8.253 4.972 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.522 5.884 3.419 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.345 6.766 4.690 1.00 0.00 H new ATOM 0 HD21 ASN A 322 8.717 3.810 5.716 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.162 4.144 4.039 1.00 0.00 H new ATOM 259 N PRO A 323 10.833 9.580 3.516 1.00 0.00 N ATOM 260 CA PRO A 323 11.520 10.538 2.611 1.00 0.00 C ATOM 261 C PRO A 323 12.736 9.871 1.944 1.00 0.00 C ATOM 262 O PRO A 323 13.682 9.501 2.614 1.00 0.00 O ATOM 263 CB PRO A 323 11.953 11.665 3.545 1.00 0.00 C ATOM 264 CG PRO A 323 12.049 11.034 4.897 1.00 0.00 C ATOM 265 CD PRO A 323 11.047 9.911 4.932 1.00 0.00 C ATOM 0 HA PRO A 323 10.887 10.890 1.796 1.00 0.00 H new ATOM 0 HB2 PRO A 323 12.910 12.086 3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 323 11.230 12.480 3.541 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.056 10.658 5.076 1.00 0.00 H new ATOM 0 HG3 PRO A 323 11.838 11.764 5.679 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.427 9.055 5.489 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.119 10.219 5.414 1.00 0.00 H new ATOM 273 N PRO A 324 12.664 9.734 0.638 1.00 0.00 N ATOM 274 CA PRO A 324 13.771 9.102 -0.125 1.00 0.00 C ATOM 275 C PRO A 324 14.968 10.055 -0.241 1.00 0.00 C ATOM 276 O PRO A 324 14.990 11.110 0.362 1.00 0.00 O ATOM 277 CB PRO A 324 13.157 8.838 -1.498 1.00 0.00 C ATOM 278 CG PRO A 324 12.048 9.833 -1.630 1.00 0.00 C ATOM 279 CD PRO A 324 11.559 10.148 -0.239 1.00 0.00 C ATOM 0 HA PRO A 324 14.151 8.198 0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 324 13.895 8.964 -2.290 1.00 0.00 H new ATOM 0 HB3 PRO A 324 12.781 7.817 -1.572 1.00 0.00 H new ATOM 0 HG2 PRO A 324 12.400 10.737 -2.127 1.00 0.00 H new ATOM 0 HG3 PRO A 324 11.240 9.429 -2.239 1.00 0.00 H new ATOM 0 HD2 PRO A 324 11.338 11.209 -0.126 1.00 0.00 H new ATOM 0 HD3 PRO A 324 10.643 9.605 -0.007 1.00 0.00 H new ATOM 287 N LEU A 325 15.960 9.680 -1.016 1.00 0.00 N ATOM 288 CA LEU A 325 17.175 10.544 -1.194 1.00 0.00 C ATOM 289 C LEU A 325 17.850 10.807 0.162 1.00 0.00 C ATOM 290 O LEU A 325 17.665 11.847 0.764 1.00 0.00 O ATOM 291 CB LEU A 325 16.661 11.850 -1.815 1.00 0.00 C ATOM 292 CG LEU A 325 17.804 12.555 -2.553 1.00 0.00 C ATOM 293 CD1 LEU A 325 17.863 12.061 -4.001 1.00 0.00 C ATOM 294 CD2 LEU A 325 17.562 14.066 -2.542 1.00 0.00 C ATOM 0 H LEU A 325 15.981 8.804 -1.538 1.00 0.00 H new ATOM 0 HA LEU A 325 17.924 10.069 -1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 325 15.845 11.639 -2.506 1.00 0.00 H new ATOM 0 HB3 LEU A 325 16.261 12.501 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 325 18.748 12.332 -2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 325 18.677 12.564 -4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 325 18.035 10.985 -4.012 1.00 0.00 H new ATOM 0 HD13 LEU A 325 16.919 12.282 -4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 325 18.375 14.568 -3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 325 16.618 14.287 -3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 325 17.521 14.420 -1.512 1.00 0.00 H new