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= -0.175 X(o=-0.18,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.692 -1.316 1.454 1.00 0.00 N ATOM 108 CA PRO A 314 2.766 -1.549 0.452 1.00 0.00 C ATOM 109 C PRO A 314 3.603 -0.280 0.231 1.00 0.00 C ATOM 110 O PRO A 314 3.447 0.711 0.921 1.00 0.00 O ATOM 111 CB PRO A 314 2.001 -1.929 -0.813 1.00 0.00 C ATOM 112 CG PRO A 314 0.646 -1.321 -0.646 1.00 0.00 C ATOM 113 CD PRO A 314 0.362 -1.270 0.833 1.00 0.00 C ATOM 0 HA PRO A 314 3.475 -2.316 0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.498 -1.546 -1.704 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.936 -3.011 -0.925 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.617 -0.321 -1.078 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.109 -1.914 -1.163 1.00 0.00 H new ATOM 0 HD2 PRO A 314 -0.174 -0.361 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.255 -2.111 1.150 1.00 0.00 H new ATOM 121 N ILE A 315 4.493 -0.311 -0.728 1.00 0.00 N ATOM 122 CA ILE A 315 5.354 0.884 -1.007 1.00 0.00 C ATOM 123 C ILE A 315 4.658 1.813 -2.006 1.00 0.00 C ATOM 124 O ILE A 315 4.729 3.022 -1.896 1.00 0.00 O ATOM 125 CB ILE A 315 6.650 0.323 -1.606 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.239 -0.739 -0.671 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.666 1.453 -1.788 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.363 -2.063 -1.424 1.00 0.00 C ATOM 0 H ILE A 315 4.663 -1.114 -1.333 1.00 0.00 H new ATOM 0 HA ILE A 315 5.547 1.468 -0.107 1.00 0.00 H new ATOM 0 HB ILE A 315 6.427 -0.128 -2.573 1.00 0.00 H new ATOM 0 HG12 ILE A 315 8.217 -0.420 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 315 6.601 -0.864 0.204 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.585 1.051 -2.214 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.255 2.207 -2.459 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.882 1.907 -0.821 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.782 -2.821 -0.761 1.00 0.00 H new ATOM 0 HD12 ILE A 315 6.378 -2.382 -1.763 1.00 0.00 H new ATOM 0 HD13 ILE A 315 8.018 -1.932 -2.285 1.00 0.00 H new ATOM 140 N TRP A 316 3.982 1.249 -2.974 1.00 0.00 N ATOM 141 CA TRP A 316 3.267 2.088 -3.986 1.00 0.00 C ATOM 142 C TRP A 316 2.007 2.724 -3.375 1.00 0.00 C ATOM 143 O TRP A 316 1.507 3.715 -3.872 1.00 0.00 O ATOM 144 CB TRP A 316 2.914 1.133 -5.142 1.00 0.00 C ATOM 145 CG TRP A 316 1.826 0.185 -4.733 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.023 -1.046 -4.205 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.382 0.366 -4.817 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.793 -1.629 -3.956 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.248 -0.797 -4.316 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.432 1.419 -5.272 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.638 -0.912 -4.271 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.831 1.306 -5.227 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.433 0.143 -4.727 1.00 0.00 C ATOM 0 H TRP A 316 3.893 0.242 -3.108 1.00 0.00 H new ATOM 0 HA TRP A 316 3.883 2.917 -4.335 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.594 1.708 -6.011 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.800 0.571 -5.440 1.00 0.00 H new ATOM 0 HD1 TRP A 316 2.984 -1.499 -4.010 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.671 -2.559 -3.556 1.00 0.00 H new ATOM 0 HE3 TRP A 316 0.022 2.320 -5.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -2.097 -1.811 -3.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.447 2.120 -5.580 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.509 0.062 -4.694 1.00 0.00 H new ATOM 164 N ALA A 317 1.499 2.172 -2.298 1.00 0.00 N ATOM 165 CA ALA A 317 0.281 2.760 -1.653 1.00 0.00 C ATOM 166 C ALA A 317 0.580 3.098 -0.187 1.00 0.00 C ATOM 167 O ALA A 317 0.062 2.479 0.726 1.00 0.00 O ATOM 168 CB ALA A 317 -0.789 1.671 -1.754 1.00 0.00 C ATOM 0 H ALA A 317 1.874 1.342 -1.839 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.041 3.684 -2.133 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.714 2.027 -1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.966 1.431 -2.802 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.449 0.778 -1.230 1.00 0.00 H new ATOM 174 N ARG A 318 1.416 4.079 0.043 1.00 0.00 N ATOM 175 CA ARG A 318 1.758 4.468 1.443 1.00 0.00 C ATOM 176 C ARG A 318 1.742 5.996 1.593 1.00 0.00 C ATOM 177 O ARG A 318 2.222 6.703 0.727 1.00 0.00 O ATOM 178 CB ARG A 318 3.172 3.925 1.666 1.00 0.00 C ATOM 179 CG ARG A 318 3.252 3.246 3.034 1.00 0.00 C ATOM 180 CD ARG A 318 4.663 2.682 3.238 1.00 0.00 C ATOM 181 NE ARG A 318 5.180 3.351 4.470 1.00 0.00 N ATOM 182 CZ ARG A 318 6.097 2.770 5.199 1.00 0.00 C ATOM 183 NH1 ARG A 318 5.951 1.522 5.563 1.00 0.00 N ATOM 184 NH2 ARG A 318 7.158 3.441 5.564 1.00 0.00 N ATOM 0 H ARG A 318 1.877 4.628 -0.682 1.00 0.00 H new ATOM 0 HA ARG A 318 1.045 4.072 2.167 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.427 3.214 0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.897 4.737 1.609 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.016 3.961 3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.515 2.446 3.099 1.00 0.00 H new ATOM 0 HD2 ARG A 318 4.640 1.599 3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.299 2.894 2.379 1.00 0.00 H new ATOM 0 HE ARG A 318 4.816 4.264 4.743 1.00 0.00 H new ATOM 0 HH11 ARG A 318 5.121 1.001 5.278 1.00 0.00 H new ATOM 0 HH12 ARG A 318 6.667 1.070 6.132 1.00 0.00 H new ATOM 0 HH21 ARG A 318 7.268 4.414 5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 318 7.875 2.991 6.133 1.00 0.00 H new ATOM 198 N PRO A 319 1.215 6.456 2.703 1.00 0.00 N ATOM 199 CA PRO A 319 1.174 7.918 2.975 1.00 0.00 C ATOM 200 C PRO A 319 2.595 8.437 3.222 1.00 0.00 C ATOM 201 O PRO A 319 2.948 9.531 2.825 1.00 0.00 O ATOM 202 CB PRO A 319 0.308 8.025 4.230 1.00 0.00 C ATOM 203 CG PRO A 319 0.429 6.691 4.895 1.00 0.00 C ATOM 204 CD PRO A 319 0.622 5.677 3.800 1.00 0.00 C ATOM 0 HA PRO A 319 0.774 8.510 2.151 1.00 0.00 H new ATOM 0 HB2 PRO A 319 0.656 8.825 4.883 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -0.729 8.248 3.977 1.00 0.00 H new ATOM 0 HG2 PRO A 319 1.271 6.679 5.587 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -0.465 6.466 5.477 1.00 0.00 H new ATOM 0 HD2 PRO A 319 1.279 4.867 4.116 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.324 5.223 3.503 1.00 0.00 H new ATOM 212 N ASP A 320 3.411 7.635 3.855 1.00 0.00 N ATOM 213 CA ASP A 320 4.827 8.028 4.123 1.00 0.00 C ATOM 214 C ASP A 320 5.757 7.243 3.184 1.00 0.00 C ATOM 215 O ASP A 320 6.776 6.716 3.595 1.00 0.00 O ATOM 216 CB ASP A 320 5.074 7.660 5.591 1.00 0.00 C ATOM 217 CG ASP A 320 4.641 8.822 6.489 1.00 0.00 C ATOM 218 OD1 ASP A 320 3.446 8.977 6.689 1.00 0.00 O ATOM 219 OD2 ASP A 320 5.510 9.538 6.960 1.00 0.00 O ATOM 0 H ASP A 320 3.153 6.711 4.202 1.00 0.00 H new ATOM 0 HA ASP A 320 5.017 9.087 3.949 1.00 0.00 H new ATOM 0 HB2 ASP A 320 4.517 6.759 5.850 1.00 0.00 H new ATOM 0 HB3 ASP A 320 6.130 7.438 5.749 1.00 0.00 H new ATOM 224 N TYR A 321 5.390 7.152 1.924 1.00 0.00 N ATOM 225 CA TYR A 321 6.212 6.400 0.924 1.00 0.00 C ATOM 226 C TYR A 321 7.676 6.870 0.950 1.00 0.00 C ATOM 227 O TYR A 321 7.968 8.036 1.143 1.00 0.00 O ATOM 228 CB TYR A 321 5.554 6.711 -0.429 1.00 0.00 C ATOM 229 CG TYR A 321 6.457 6.301 -1.574 1.00 0.00 C ATOM 230 CD1 TYR A 321 6.954 4.993 -1.652 1.00 0.00 C ATOM 231 CD2 TYR A 321 6.793 7.234 -2.562 1.00 0.00 C ATOM 232 CE1 TYR A 321 7.786 4.624 -2.713 1.00 0.00 C ATOM 233 CE2 TYR A 321 7.624 6.863 -3.624 1.00 0.00 C ATOM 234 CZ TYR A 321 8.121 5.558 -3.699 1.00 0.00 C ATOM 235 OH TYR A 321 8.941 5.191 -4.745 1.00 0.00 O ATOM 0 H TYR A 321 4.543 7.574 1.544 1.00 0.00 H new ATOM 0 HA TYR A 321 6.239 5.330 1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.602 6.185 -0.505 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.336 7.777 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.694 4.270 -0.893 1.00 0.00 H new ATOM 0 HD2 TYR A 321 6.410 8.242 -2.504 1.00 0.00 H new ATOM 0 HE1 TYR A 321 8.171 3.617 -2.772 1.00 0.00 H new ATOM 0 HE2 TYR A 321 7.882 7.584 -4.386 1.00 0.00 H new ATOM 0 HH TYR A 321 8.712 5.716 -5.540 1.00 0.00 H new ATOM 245 N ASN A 322 8.586 5.951 0.757 1.00 0.00 N ATOM 246 CA ASN A 322 10.044 6.296 0.766 1.00 0.00 C ATOM 247 C ASN A 322 10.398 7.162 -0.453 1.00 0.00 C ATOM 248 O ASN A 322 9.663 7.195 -1.421 1.00 0.00 O ATOM 249 CB ASN A 322 10.776 4.949 0.693 1.00 0.00 C ATOM 250 CG ASN A 322 10.345 4.053 1.860 1.00 0.00 C ATOM 251 OD1 ASN A 322 10.794 4.230 2.976 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.486 3.091 1.647 1.00 0.00 N ATOM 0 H ASN A 322 8.382 4.965 0.592 1.00 0.00 H new ATOM 0 HA ASN A 322 10.322 6.866 1.653 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.556 4.457 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.854 5.109 0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 322 9.193 2.489 2.417 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.109 2.942 0.711 1.00 0.00 H new ATOM 259 N PRO A 323 11.521 7.836 -0.367 1.00 0.00 N ATOM 260 CA PRO A 323 11.973 8.707 -1.483 1.00 0.00 C ATOM 261 C PRO A 323 12.441 7.854 -2.673 1.00 0.00 C ATOM 262 O PRO A 323 13.263 6.972 -2.513 1.00 0.00 O ATOM 263 CB PRO A 323 13.134 9.492 -0.878 1.00 0.00 C ATOM 264 CG PRO A 323 13.640 8.637 0.240 1.00 0.00 C ATOM 265 CD PRO A 323 12.466 7.851 0.759 1.00 0.00 C ATOM 0 HA PRO A 323 11.186 9.355 -1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 323 13.913 9.676 -1.617 1.00 0.00 H new ATOM 0 HB3 PRO A 323 12.805 10.465 -0.513 1.00 0.00 H new ATOM 0 HG2 PRO A 323 14.426 7.969 -0.111 1.00 0.00 H new ATOM 0 HG3 PRO A 323 14.072 9.251 1.030 1.00 0.00 H new ATOM 0 HD2 PRO A 323 12.758 6.841 1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 323 12.029 8.321 1.640 1.00 0.00 H new ATOM 273 N PRO A 324 11.891 8.140 -3.832 1.00 0.00 N ATOM 274 CA PRO A 324 12.255 7.382 -5.059 1.00 0.00 C ATOM 275 C PRO A 324 13.661 7.765 -5.547 1.00 0.00 C ATOM 276 O PRO A 324 14.380 8.495 -4.889 1.00 0.00 O ATOM 277 CB PRO A 324 11.194 7.809 -6.071 1.00 0.00 C ATOM 278 CG PRO A 324 10.726 9.150 -5.603 1.00 0.00 C ATOM 279 CD PRO A 324 10.890 9.181 -4.106 1.00 0.00 C ATOM 0 HA PRO A 324 12.280 6.304 -4.898 1.00 0.00 H new ATOM 0 HB2 PRO A 324 11.609 7.866 -7.077 1.00 0.00 H new ATOM 0 HB3 PRO A 324 10.372 7.094 -6.105 1.00 0.00 H new ATOM 0 HG2 PRO A 324 11.307 9.945 -6.070 1.00 0.00 H new ATOM 0 HG3 PRO A 324 9.684 9.312 -5.879 1.00 0.00 H new ATOM 0 HD2 PRO A 324 11.228 10.159 -3.762 1.00 0.00 H new ATOM 0 HD3 PRO A 324 9.949 8.972 -3.598 1.00 0.00 H new ATOM 287 N LEU A 325 14.049 7.267 -6.700 1.00 0.00 N ATOM 288 CA LEU A 325 15.405 7.578 -7.260 1.00 0.00 C ATOM 289 C LEU A 325 16.502 7.165 -6.266 1.00 0.00 C ATOM 290 O LEU A 325 17.213 7.992 -5.725 1.00 0.00 O ATOM 291 CB LEU A 325 15.412 9.095 -7.492 1.00 0.00 C ATOM 292 CG LEU A 325 16.488 9.455 -8.522 1.00 0.00 C ATOM 293 CD1 LEU A 325 15.861 9.523 -9.916 1.00 0.00 C ATOM 294 CD2 LEU A 325 17.096 10.814 -8.170 1.00 0.00 C ATOM 0 H LEU A 325 13.478 6.653 -7.281 1.00 0.00 H new ATOM 0 HA LEU A 325 15.602 7.034 -8.183 1.00 0.00 H new ATOM 0 HB2 LEU A 325 14.434 9.423 -7.844 1.00 0.00 H new ATOM 0 HB3 LEU A 325 15.605 9.615 -6.554 1.00 0.00 H new ATOM 0 HG LEU A 325 17.268 8.693 -8.512 1.00 0.00 H new ATOM 0 HD11 LEU A 325 16.627 9.779 -10.648 1.00 0.00 H new ATOM 0 HD12 LEU A 325 15.428 8.555 -10.168 1.00 0.00 H new ATOM 0 HD13 LEU A 325 15.080 10.284 -9.927 1.00 0.00 H new ATOM 0 HD21 LEU A 325 17.862 11.071 -8.902 1.00 0.00 H new ATOM 0 HD22 LEU A 325 16.316 11.575 -8.179 1.00 0.00 H new ATOM 0 HD23 LEU A 325 17.545 10.766 -7.178 1.00 0.00 H new