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 -120:sc= -1.07 USER MOD Single : A 322 ASN : amide:sc= -0.186 K(o=-0.19,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.681 -1.039 1.290 1.00 0.00 N ATOM 108 CA PRO A 314 2.767 -1.495 0.382 1.00 0.00 C ATOM 109 C PRO A 314 3.737 -0.348 0.061 1.00 0.00 C ATOM 110 O PRO A 314 3.665 0.722 0.637 1.00 0.00 O ATOM 111 CB PRO A 314 2.022 -1.942 -0.871 1.00 0.00 C ATOM 112 CG PRO A 314 0.735 -1.179 -0.859 1.00 0.00 C ATOM 113 CD PRO A 314 0.407 -0.867 0.578 1.00 0.00 C ATOM 0 HA PRO A 314 3.378 -2.285 0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.599 -1.725 -1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.842 -3.017 -0.859 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.828 -0.261 -1.439 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.062 -1.765 -1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.025 0.148 0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.359 -1.539 0.966 1.00 0.00 H new ATOM 121 N ILE A 315 4.646 -0.569 -0.857 1.00 0.00 N ATOM 122 CA ILE A 315 5.632 0.501 -1.225 1.00 0.00 C ATOM 123 C ILE A 315 5.034 1.466 -2.261 1.00 0.00 C ATOM 124 O ILE A 315 5.595 2.510 -2.540 1.00 0.00 O ATOM 125 CB ILE A 315 6.845 -0.233 -1.824 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.211 -1.461 -0.971 1.00 0.00 C ATOM 127 CG2 ILE A 315 8.044 0.718 -1.879 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.450 -1.044 0.483 1.00 0.00 C ATOM 0 H ILE A 315 4.750 -1.445 -1.369 1.00 0.00 H new ATOM 0 HA ILE A 315 5.906 1.098 -0.355 1.00 0.00 H new ATOM 0 HB ILE A 315 6.587 -0.566 -2.829 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.409 -2.198 -1.018 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.106 -1.938 -1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.902 0.197 -2.303 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.798 1.578 -2.501 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.287 1.056 -0.872 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.708 -1.922 1.076 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.268 -0.324 0.525 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.545 -0.589 0.884 1.00 0.00 H new ATOM 140 N TRP A 316 3.907 1.128 -2.831 1.00 0.00 N ATOM 141 CA TRP A 316 3.275 2.026 -3.847 1.00 0.00 C ATOM 142 C TRP A 316 1.994 2.673 -3.291 1.00 0.00 C ATOM 143 O TRP A 316 1.428 3.559 -3.901 1.00 0.00 O ATOM 144 CB TRP A 316 2.957 1.119 -5.047 1.00 0.00 C ATOM 145 CG TRP A 316 1.915 0.111 -4.668 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.170 -1.140 -4.220 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.466 0.251 -4.694 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.967 -1.775 -3.965 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.112 -0.959 -4.243 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.395 1.300 -5.060 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.495 -1.122 -4.158 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.787 1.140 -4.977 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.335 -0.067 -4.527 1.00 0.00 C ATOM 0 H TRP A 316 3.395 0.267 -2.637 1.00 0.00 H new ATOM 0 HA TRP A 316 3.934 2.849 -4.125 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.604 1.721 -5.884 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.862 0.611 -5.379 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.151 -1.572 -4.084 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.887 -2.730 -3.614 1.00 0.00 H new ATOM 0 HE3 TRP A 316 0.017 2.236 -5.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.913 -2.055 -3.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.439 1.953 -5.262 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.407 -0.183 -4.465 1.00 0.00 H new ATOM 164 N ALA A 317 1.534 2.241 -2.139 1.00 0.00 N ATOM 165 CA ALA A 317 0.294 2.836 -1.554 1.00 0.00 C ATOM 166 C ALA A 317 0.533 3.228 -0.089 1.00 0.00 C ATOM 167 O ALA A 317 0.039 2.593 0.824 1.00 0.00 O ATOM 168 CB ALA A 317 -0.765 1.735 -1.663 1.00 0.00 C ATOM 0 H ALA A 317 1.965 1.503 -1.582 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.016 3.744 -2.072 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.708 2.096 -1.253 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.904 1.466 -2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.438 0.859 -1.104 1.00 0.00 H new ATOM 174 N ARG A 318 1.283 4.278 0.140 1.00 0.00 N ATOM 175 CA ARG A 318 1.551 4.726 1.538 1.00 0.00 C ATOM 176 C ARG A 318 1.232 6.222 1.685 1.00 0.00 C ATOM 177 O ARG A 318 1.115 6.929 0.701 1.00 0.00 O ATOM 178 CB ARG A 318 3.038 4.452 1.774 1.00 0.00 C ATOM 179 CG ARG A 318 3.188 3.154 2.570 1.00 0.00 C ATOM 180 CD ARG A 318 4.668 2.890 2.861 1.00 0.00 C ATOM 181 NE ARG A 318 4.821 3.124 4.326 1.00 0.00 N ATOM 182 CZ ARG A 318 5.128 2.130 5.118 1.00 0.00 C ATOM 183 NH1 ARG A 318 6.381 1.811 5.309 1.00 0.00 N ATOM 184 NH2 ARG A 318 4.181 1.457 5.717 1.00 0.00 N ATOM 0 H ARG A 318 1.722 4.845 -0.586 1.00 0.00 H new ATOM 0 HA ARG A 318 0.932 4.202 2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.561 4.371 0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.491 5.281 2.318 1.00 0.00 H new ATOM 0 HG2 ARG A 318 2.631 3.224 3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.765 2.321 2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 318 4.947 1.871 2.593 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.309 3.558 2.286 1.00 0.00 H new ATOM 0 HE ARG A 318 4.686 4.059 4.710 1.00 0.00 H new ATOM 0 HH11 ARG A 318 7.118 2.337 4.840 1.00 0.00 H new ATOM 0 HH12 ARG A 318 6.621 1.036 5.927 1.00 0.00 H new ATOM 0 HH21 ARG A 318 3.204 1.707 5.566 1.00 0.00 H new ATOM 0 HH22 ARG A 318 4.419 0.681 6.335 1.00 0.00 H new ATOM 198 N PRO A 319 1.089 6.649 2.917 1.00 0.00 N ATOM 199 CA PRO A 319 0.764 8.071 3.202 1.00 0.00 C ATOM 200 C PRO A 319 1.956 9.004 2.924 1.00 0.00 C ATOM 201 O PRO A 319 1.963 9.728 1.947 1.00 0.00 O ATOM 202 CB PRO A 319 0.388 8.060 4.685 1.00 0.00 C ATOM 203 CG PRO A 319 1.077 6.860 5.256 1.00 0.00 C ATOM 204 CD PRO A 319 1.215 5.854 4.146 1.00 0.00 C ATOM 0 HA PRO A 319 -0.034 8.453 2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 319 0.714 8.974 5.181 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -0.692 7.994 4.817 1.00 0.00 H new ATOM 0 HG2 PRO A 319 2.055 7.131 5.653 1.00 0.00 H new ATOM 0 HG3 PRO A 319 0.502 6.444 6.083 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.176 5.341 4.191 1.00 0.00 H new ATOM 0 HD3 PRO A 319 0.442 5.088 4.205 1.00 0.00 H new ATOM 212 N ASP A 320 2.949 9.006 3.776 1.00 0.00 N ATOM 213 CA ASP A 320 4.125 9.910 3.566 1.00 0.00 C ATOM 214 C ASP A 320 5.442 9.116 3.539 1.00 0.00 C ATOM 215 O ASP A 320 6.448 9.550 4.071 1.00 0.00 O ATOM 216 CB ASP A 320 4.095 10.871 4.761 1.00 0.00 C ATOM 217 CG ASP A 320 4.015 12.314 4.256 1.00 0.00 C ATOM 218 OD1 ASP A 320 5.047 12.849 3.887 1.00 0.00 O ATOM 219 OD2 ASP A 320 2.922 12.858 4.247 1.00 0.00 O ATOM 0 H ASP A 320 2.998 8.421 4.610 1.00 0.00 H new ATOM 0 HA ASP A 320 4.070 10.432 2.611 1.00 0.00 H new ATOM 0 HB2 ASP A 320 3.238 10.650 5.398 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.988 10.737 5.371 1.00 0.00 H new ATOM 224 N TYR A 321 5.449 7.962 2.916 1.00 0.00 N ATOM 225 CA TYR A 321 6.706 7.153 2.853 1.00 0.00 C ATOM 226 C TYR A 321 7.707 7.795 1.877 1.00 0.00 C ATOM 227 O TYR A 321 7.414 8.785 1.231 1.00 0.00 O ATOM 228 CB TYR A 321 6.270 5.751 2.385 1.00 0.00 C ATOM 229 CG TYR A 321 6.189 5.674 0.872 1.00 0.00 C ATOM 230 CD1 TYR A 321 5.189 6.370 0.179 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.114 4.895 0.163 1.00 0.00 C ATOM 232 CE1 TYR A 321 5.115 6.287 -1.215 1.00 0.00 C ATOM 233 CE2 TYR A 321 7.039 4.813 -1.232 1.00 0.00 C ATOM 234 CZ TYR A 321 6.039 5.510 -1.920 1.00 0.00 C ATOM 235 OH TYR A 321 5.963 5.429 -3.295 1.00 0.00 O ATOM 0 H TYR A 321 4.642 7.547 2.450 1.00 0.00 H new ATOM 0 HA TYR A 321 7.214 7.101 3.816 1.00 0.00 H new ATOM 0 HB2 TYR A 321 6.977 5.007 2.752 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.299 5.507 2.816 1.00 0.00 H new ATOM 0 HD1 TYR A 321 4.475 6.971 0.722 1.00 0.00 H new ATOM 0 HD2 TYR A 321 7.886 4.357 0.694 1.00 0.00 H new ATOM 0 HE1 TYR A 321 4.344 6.824 -1.747 1.00 0.00 H new ATOM 0 HE2 TYR A 321 7.752 4.212 -1.777 1.00 0.00 H new ATOM 0 HH TYR A 321 5.822 4.496 -3.560 1.00 0.00 H new ATOM 245 N ASN A 322 8.889 7.237 1.785 1.00 0.00 N ATOM 246 CA ASN A 322 9.935 7.800 0.865 1.00 0.00 C ATOM 247 C ASN A 322 9.411 7.888 -0.581 1.00 0.00 C ATOM 248 O ASN A 322 8.397 7.303 -0.909 1.00 0.00 O ATOM 249 CB ASN A 322 11.118 6.821 0.953 1.00 0.00 C ATOM 250 CG ASN A 322 10.700 5.436 0.440 1.00 0.00 C ATOM 251 OD1 ASN A 322 10.602 5.221 -0.750 1.00 0.00 O ATOM 252 ND2 ASN A 322 10.451 4.482 1.295 1.00 0.00 N ATOM 0 H ASN A 322 9.179 6.411 2.309 1.00 0.00 H new ATOM 0 HA ASN A 322 10.219 8.813 1.151 1.00 0.00 H new ATOM 0 HB2 ASN A 322 11.955 7.197 0.365 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.461 6.746 1.985 1.00 0.00 H new ATOM 0 HD21 ASN A 322 10.175 3.558 0.962 1.00 0.00 H new ATOM 0 HD22 ASN A 322 10.533 4.660 2.296 1.00 0.00 H new ATOM 259 N PRO A 323 10.124 8.621 -1.403 1.00 0.00 N ATOM 260 CA PRO A 323 9.718 8.782 -2.824 1.00 0.00 C ATOM 261 C PRO A 323 9.939 7.474 -3.603 1.00 0.00 C ATOM 262 O PRO A 323 10.956 6.823 -3.443 1.00 0.00 O ATOM 263 CB PRO A 323 10.636 9.891 -3.336 1.00 0.00 C ATOM 264 CG PRO A 323 11.832 9.847 -2.441 1.00 0.00 C ATOM 265 CD PRO A 323 11.357 9.361 -1.097 1.00 0.00 C ATOM 0 HA PRO A 323 8.662 9.024 -2.943 1.00 0.00 H new ATOM 0 HB2 PRO A 323 10.915 9.723 -4.376 1.00 0.00 H new ATOM 0 HB3 PRO A 323 10.144 10.863 -3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 323 12.593 9.179 -2.846 1.00 0.00 H new ATOM 0 HG3 PRO A 323 12.287 10.834 -2.356 1.00 0.00 H new ATOM 0 HD2 PRO A 323 12.099 8.721 -0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 323 11.166 10.191 -0.417 1.00 0.00 H new ATOM 273 N PRO A 324 8.970 7.131 -4.424 1.00 0.00 N ATOM 274 CA PRO A 324 9.058 5.887 -5.237 1.00 0.00 C ATOM 275 C PRO A 324 10.077 6.043 -6.376 1.00 0.00 C ATOM 276 O PRO A 324 10.825 7.000 -6.424 1.00 0.00 O ATOM 277 CB PRO A 324 7.644 5.724 -5.792 1.00 0.00 C ATOM 278 CG PRO A 324 7.064 7.101 -5.794 1.00 0.00 C ATOM 279 CD PRO A 324 7.716 7.859 -4.668 1.00 0.00 C ATOM 0 HA PRO A 324 9.391 5.026 -4.658 1.00 0.00 H new ATOM 0 HB2 PRO A 324 7.661 5.302 -6.797 1.00 0.00 H new ATOM 0 HB3 PRO A 324 7.053 5.049 -5.173 1.00 0.00 H new ATOM 0 HG2 PRO A 324 7.248 7.595 -6.748 1.00 0.00 H new ATOM 0 HG3 PRO A 324 5.983 7.064 -5.658 1.00 0.00 H new ATOM 0 HD2 PRO A 324 7.905 8.897 -4.943 1.00 0.00 H new ATOM 0 HD3 PRO A 324 7.085 7.874 -3.780 1.00 0.00 H new ATOM 287 N LEU A 325 10.102 5.097 -7.290 1.00 0.00 N ATOM 288 CA LEU A 325 11.064 5.157 -8.441 1.00 0.00 C ATOM 289 C LEU A 325 12.513 5.203 -7.930 1.00 0.00 C ATOM 290 O LEU A 325 13.125 6.254 -7.855 1.00 0.00 O ATOM 291 CB LEU A 325 10.707 6.436 -9.210 1.00 0.00 C ATOM 292 CG LEU A 325 11.000 6.239 -10.702 1.00 0.00 C ATOM 293 CD1 LEU A 325 10.057 7.117 -11.527 1.00 0.00 C ATOM 294 CD2 LEU A 325 12.450 6.634 -10.996 1.00 0.00 C ATOM 0 H LEU A 325 9.492 4.280 -7.287 1.00 0.00 H new ATOM 0 HA LEU A 325 10.990 4.277 -9.080 1.00 0.00 H new ATOM 0 HB2 LEU A 325 9.654 6.678 -9.065 1.00 0.00 H new ATOM 0 HB3 LEU A 325 11.283 7.277 -8.824 1.00 0.00 H new ATOM 0 HG LEU A 325 10.848 5.192 -10.966 1.00 0.00 H new ATOM 0 HD11 LEU A 325 10.265 6.977 -12.588 1.00 0.00 H new ATOM 0 HD12 LEU A 325 9.024 6.837 -11.320 1.00 0.00 H new ATOM 0 HD13 LEU A 325 10.209 8.163 -11.262 1.00 0.00 H new ATOM 0 HD21 LEU A 325 12.657 6.494 -12.057 1.00 0.00 H new ATOM 0 HD22 LEU A 325 12.603 7.680 -10.732 1.00 0.00 H new ATOM 0 HD23 LEU A 325 13.123 6.010 -10.409 1.00 0.00 H new