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= -0.0318 USER MOD Single : A 322 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 2.001 -1.856 1.652 1.00 0.00 N ATOM 108 CA PRO A 314 2.774 -1.825 0.383 1.00 0.00 C ATOM 109 C PRO A 314 3.626 -0.553 0.288 1.00 0.00 C ATOM 110 O PRO A 314 3.621 0.281 1.175 1.00 0.00 O ATOM 111 CB PRO A 314 1.695 -1.839 -0.697 1.00 0.00 C ATOM 112 CG PRO A 314 0.477 -1.275 -0.038 1.00 0.00 C ATOM 113 CD PRO A 314 0.569 -1.607 1.429 1.00 0.00 C ATOM 0 HA PRO A 314 3.473 -2.657 0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 314 1.991 -1.239 -1.558 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.514 -2.851 -1.060 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.424 -0.196 -0.186 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.427 -1.701 -0.473 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.206 -0.786 2.047 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.031 -2.482 1.678 1.00 0.00 H new ATOM 121 N ILE A 315 4.354 -0.404 -0.789 1.00 0.00 N ATOM 122 CA ILE A 315 5.215 0.810 -0.963 1.00 0.00 C ATOM 123 C ILE A 315 4.522 1.808 -1.890 1.00 0.00 C ATOM 124 O ILE A 315 4.458 2.992 -1.607 1.00 0.00 O ATOM 125 CB ILE A 315 6.520 0.301 -1.592 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.092 -0.853 -0.756 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.541 1.442 -1.650 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.323 -0.391 0.687 1.00 0.00 C ATOM 0 H ILE A 315 4.391 -1.072 -1.559 1.00 0.00 H new ATOM 0 HA ILE A 315 5.402 1.322 -0.019 1.00 0.00 H new ATOM 0 HB ILE A 315 6.312 -0.056 -2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.404 -1.699 -0.770 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.030 -1.198 -1.191 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.467 1.079 -2.097 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.142 2.257 -2.254 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.742 1.802 -0.641 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.729 -1.216 1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.028 0.440 0.694 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.377 -0.068 1.122 1.00 0.00 H new ATOM 140 N TRP A 316 4.001 1.331 -2.989 1.00 0.00 N ATOM 141 CA TRP A 316 3.294 2.229 -3.956 1.00 0.00 C ATOM 142 C TRP A 316 2.060 2.869 -3.300 1.00 0.00 C ATOM 143 O TRP A 316 1.637 3.944 -3.680 1.00 0.00 O ATOM 144 CB TRP A 316 2.888 1.327 -5.136 1.00 0.00 C ATOM 145 CG TRP A 316 1.898 0.290 -4.690 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.216 -0.927 -4.186 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.442 0.358 -4.702 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.049 -1.606 -3.886 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.072 -0.855 -4.188 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.472 1.348 -5.106 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.444 -1.080 -4.077 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.855 1.125 -4.996 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.339 -0.086 -4.482 1.00 0.00 C ATOM 0 H TRP A 316 4.034 0.349 -3.263 1.00 0.00 H new ATOM 0 HA TRP A 316 3.930 3.052 -4.284 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.455 1.933 -5.932 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.771 0.841 -5.550 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.217 -1.305 -4.042 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.019 -2.546 -3.490 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.109 2.284 -5.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.812 -2.015 -3.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.549 1.891 -5.309 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.403 -0.251 -4.399 1.00 0.00 H new ATOM 164 N ALA A 317 1.491 2.221 -2.313 1.00 0.00 N ATOM 165 CA ALA A 317 0.296 2.791 -1.623 1.00 0.00 C ATOM 166 C ALA A 317 0.676 3.210 -0.197 1.00 0.00 C ATOM 167 O ALA A 317 0.305 2.572 0.772 1.00 0.00 O ATOM 168 CB ALA A 317 -0.732 1.656 -1.603 1.00 0.00 C ATOM 0 H ALA A 317 1.805 1.319 -1.956 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.097 3.676 -2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.642 1.998 -1.110 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.964 1.357 -2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.323 0.804 -1.059 1.00 0.00 H new ATOM 174 N ARG A 318 1.423 4.276 -0.064 1.00 0.00 N ATOM 175 CA ARG A 318 1.838 4.739 1.293 1.00 0.00 C ATOM 176 C ARG A 318 1.529 6.230 1.470 1.00 0.00 C ATOM 177 O ARG A 318 2.024 7.053 0.724 1.00 0.00 O ATOM 178 CB ARG A 318 3.348 4.495 1.349 1.00 0.00 C ATOM 179 CG ARG A 318 3.641 3.310 2.270 1.00 0.00 C ATOM 180 CD ARG A 318 5.118 2.930 2.156 1.00 0.00 C ATOM 181 NE ARG A 318 5.267 1.710 2.998 1.00 0.00 N ATOM 182 CZ ARG A 318 5.956 1.759 4.107 1.00 0.00 C ATOM 183 NH1 ARG A 318 5.395 2.196 5.204 1.00 0.00 N ATOM 184 NH2 ARG A 318 7.204 1.370 4.117 1.00 0.00 N ATOM 0 H ARG A 318 1.764 4.846 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 318 1.307 4.212 2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.732 4.295 0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.858 5.387 1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.399 3.568 3.301 1.00 0.00 H new ATOM 0 HG3 ARG A 318 3.014 2.461 1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.396 2.732 1.121 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.761 3.735 2.510 1.00 0.00 H new ATOM 0 HE ARG A 318 4.830 0.835 2.708 1.00 0.00 H new ATOM 0 HH11 ARG A 318 4.421 2.498 5.193 1.00 0.00 H new ATOM 0 HH12 ARG A 318 5.931 2.235 6.071 1.00 0.00 H new ATOM 0 HH21 ARG A 318 7.639 1.029 3.260 1.00 0.00 H new ATOM 0 HH22 ARG A 318 7.743 1.408 4.982 1.00 0.00 H new ATOM 198 N PRO A 319 0.726 6.532 2.465 1.00 0.00 N ATOM 199 CA PRO A 319 0.362 7.946 2.748 1.00 0.00 C ATOM 200 C PRO A 319 1.566 8.705 3.320 1.00 0.00 C ATOM 201 O PRO A 319 1.777 9.866 3.027 1.00 0.00 O ATOM 202 CB PRO A 319 -0.756 7.829 3.783 1.00 0.00 C ATOM 203 CG PRO A 319 -0.538 6.504 4.440 1.00 0.00 C ATOM 204 CD PRO A 319 0.087 5.602 3.408 1.00 0.00 C ATOM 0 HA PRO A 319 0.054 8.496 1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.709 8.642 4.508 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.737 7.879 3.311 1.00 0.00 H new ATOM 0 HG2 PRO A 319 0.113 6.606 5.309 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -1.481 6.089 4.795 1.00 0.00 H new ATOM 0 HD2 PRO A 319 0.814 4.926 3.857 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.661 4.983 2.913 1.00 0.00 H new ATOM 212 N ASP A 320 2.355 8.047 4.129 1.00 0.00 N ATOM 213 CA ASP A 320 3.557 8.702 4.728 1.00 0.00 C ATOM 214 C ASP A 320 4.836 8.195 4.042 1.00 0.00 C ATOM 215 O ASP A 320 5.832 7.920 4.686 1.00 0.00 O ATOM 216 CB ASP A 320 3.529 8.301 6.207 1.00 0.00 C ATOM 217 CG ASP A 320 4.171 9.404 7.052 1.00 0.00 C ATOM 218 OD1 ASP A 320 3.491 10.377 7.339 1.00 0.00 O ATOM 219 OD2 ASP A 320 5.331 9.258 7.399 1.00 0.00 O ATOM 0 H ASP A 320 2.217 7.074 4.403 1.00 0.00 H new ATOM 0 HA ASP A 320 3.547 9.785 4.604 1.00 0.00 H new ATOM 0 HB2 ASP A 320 2.501 8.134 6.529 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.064 7.362 6.350 1.00 0.00 H new ATOM 224 N TYR A 321 4.811 8.059 2.735 1.00 0.00 N ATOM 225 CA TYR A 321 6.016 7.565 2.002 1.00 0.00 C ATOM 226 C TYR A 321 7.209 8.499 2.247 1.00 0.00 C ATOM 227 O TYR A 321 7.136 9.693 2.022 1.00 0.00 O ATOM 228 CB TYR A 321 5.621 7.569 0.519 1.00 0.00 C ATOM 229 CG TYR A 321 6.804 7.149 -0.324 1.00 0.00 C ATOM 230 CD1 TYR A 321 7.287 5.837 -0.253 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.419 8.075 -1.175 1.00 0.00 C ATOM 232 CE1 TYR A 321 8.384 5.452 -1.031 1.00 0.00 C ATOM 233 CE2 TYR A 321 8.515 7.690 -1.954 1.00 0.00 C ATOM 234 CZ TYR A 321 8.998 6.379 -1.882 1.00 0.00 C ATOM 235 OH TYR A 321 10.080 5.999 -2.648 1.00 0.00 O ATOM 0 H TYR A 321 4.005 8.270 2.146 1.00 0.00 H new ATOM 0 HA TYR A 321 6.318 6.572 2.335 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.785 6.890 0.354 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.287 8.564 0.224 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.813 5.122 0.403 1.00 0.00 H new ATOM 0 HD2 TYR A 321 7.047 9.087 -1.230 1.00 0.00 H new ATOM 0 HE1 TYR A 321 8.757 4.440 -0.975 1.00 0.00 H new ATOM 0 HE2 TYR A 321 8.988 8.405 -2.611 1.00 0.00 H new ATOM 0 HH TYR A 321 9.931 6.265 -3.579 1.00 0.00 H new ATOM 245 N ASN A 322 8.303 7.952 2.709 1.00 0.00 N ATOM 246 CA ASN A 322 9.519 8.784 2.982 1.00 0.00 C ATOM 247 C ASN A 322 10.139 9.282 1.665 1.00 0.00 C ATOM 248 O ASN A 322 9.922 8.695 0.622 1.00 0.00 O ATOM 249 CB ASN A 322 10.489 7.850 3.721 1.00 0.00 C ATOM 250 CG ASN A 322 10.999 6.757 2.770 1.00 0.00 C ATOM 251 OD1 ASN A 322 11.948 6.965 2.042 1.00 0.00 O ATOM 252 ND2 ASN A 322 10.408 5.592 2.750 1.00 0.00 N ATOM 0 H ASN A 322 8.410 6.958 2.911 1.00 0.00 H new ATOM 0 HA ASN A 322 9.283 9.671 3.570 1.00 0.00 H new ATOM 0 HB2 ASN A 322 11.330 8.423 4.113 1.00 0.00 H new ATOM 0 HB3 ASN A 322 9.988 7.395 4.575 1.00 0.00 H new ATOM 0 HD21 ASN A 322 10.744 4.860 2.124 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.610 5.414 3.360 1.00 0.00 H new ATOM 259 N PRO A 323 10.895 10.353 1.762 1.00 0.00 N ATOM 260 CA PRO A 323 11.555 10.931 0.563 1.00 0.00 C ATOM 261 C PRO A 323 12.754 10.065 0.137 1.00 0.00 C ATOM 262 O PRO A 323 13.728 9.963 0.860 1.00 0.00 O ATOM 263 CB PRO A 323 12.017 12.307 1.038 1.00 0.00 C ATOM 264 CG PRO A 323 12.162 12.181 2.522 1.00 0.00 C ATOM 265 CD PRO A 323 11.199 11.116 2.980 1.00 0.00 C ATOM 0 HA PRO A 323 10.898 10.983 -0.305 1.00 0.00 H new ATOM 0 HB2 PRO A 323 12.962 12.588 0.572 1.00 0.00 H new ATOM 0 HB3 PRO A 323 11.292 13.078 0.777 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.185 11.913 2.786 1.00 0.00 H new ATOM 0 HG3 PRO A 323 11.945 13.131 3.011 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.643 10.481 3.747 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.298 11.553 3.411 1.00 0.00 H new ATOM 273 N PRO A 324 12.639 9.464 -1.027 1.00 0.00 N ATOM 274 CA PRO A 324 13.729 8.597 -1.546 1.00 0.00 C ATOM 275 C PRO A 324 14.908 9.438 -2.051 1.00 0.00 C ATOM 276 O PRO A 324 14.892 10.655 -1.991 1.00 0.00 O ATOM 277 CB PRO A 324 13.071 7.845 -2.700 1.00 0.00 C ATOM 278 CG PRO A 324 11.942 8.719 -3.147 1.00 0.00 C ATOM 279 CD PRO A 324 11.502 9.533 -1.956 1.00 0.00 C ATOM 0 HA PRO A 324 14.139 7.935 -0.783 1.00 0.00 H new ATOM 0 HB2 PRO A 324 13.779 7.671 -3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 324 12.709 6.869 -2.378 1.00 0.00 H new ATOM 0 HG2 PRO A 324 12.260 9.371 -3.961 1.00 0.00 H new ATOM 0 HG3 PRO A 324 11.117 8.116 -3.526 1.00 0.00 H new ATOM 0 HD2 PRO A 324 11.281 10.562 -2.238 1.00 0.00 H new ATOM 0 HD3 PRO A 324 10.597 9.124 -1.507 1.00 0.00 H new ATOM 287 N LEU A 325 15.929 8.790 -2.550 1.00 0.00 N ATOM 288 CA LEU A 325 17.118 9.531 -3.067 1.00 0.00 C ATOM 289 C LEU A 325 17.298 9.258 -4.566 1.00 0.00 C ATOM 290 O LEU A 325 17.625 8.156 -4.966 1.00 0.00 O ATOM 291 CB LEU A 325 18.305 8.984 -2.267 1.00 0.00 C ATOM 292 CG LEU A 325 19.494 9.944 -2.382 1.00 0.00 C ATOM 293 CD1 LEU A 325 20.010 10.289 -0.983 1.00 0.00 C ATOM 294 CD2 LEU A 325 20.614 9.277 -3.186 1.00 0.00 C ATOM 0 H LEU A 325 15.990 7.774 -2.622 1.00 0.00 H new ATOM 0 HA LEU A 325 17.018 10.610 -2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 325 18.025 8.861 -1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 325 18.584 7.999 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 325 19.175 10.855 -2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 325 20.856 10.972 -1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 325 19.215 10.764 -0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 325 20.328 9.377 -0.477 1.00 0.00 H new ATOM 0 HD21 LEU A 325 21.460 9.960 -3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 325 20.932 8.365 -2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 325 20.249 9.031 -4.183 1.00 0.00 H new