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 180:sc= 0 USER MOD Single : A 322 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.933 -2.093 1.340 1.00 0.00 N ATOM 108 CA PRO A 314 2.901 -2.069 0.215 1.00 0.00 C ATOM 109 C PRO A 314 3.701 -0.758 0.200 1.00 0.00 C ATOM 110 O PRO A 314 3.626 0.043 1.116 1.00 0.00 O ATOM 111 CB PRO A 314 2.015 -2.173 -1.020 1.00 0.00 C ATOM 112 CG PRO A 314 0.682 -1.634 -0.604 1.00 0.00 C ATOM 113 CD PRO A 314 0.567 -1.789 0.894 1.00 0.00 C ATOM 0 HA PRO A 314 3.641 -2.867 0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.429 -1.599 -1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.932 -3.206 -1.358 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.589 -0.586 -0.888 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.121 -2.173 -1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.191 -0.878 1.359 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.124 -2.590 1.158 1.00 0.00 H new ATOM 121 N ILE A 315 4.464 -0.538 -0.842 1.00 0.00 N ATOM 122 CA ILE A 315 5.275 0.716 -0.939 1.00 0.00 C ATOM 123 C ILE A 315 4.536 1.752 -1.789 1.00 0.00 C ATOM 124 O ILE A 315 4.463 2.915 -1.442 1.00 0.00 O ATOM 125 CB ILE A 315 6.594 0.313 -1.622 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.135 -0.994 -1.020 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.629 1.425 -1.430 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.323 -0.839 0.491 1.00 0.00 C ATOM 0 H ILE A 315 4.561 -1.175 -1.633 1.00 0.00 H new ATOM 0 HA ILE A 315 5.451 1.159 0.041 1.00 0.00 H new ATOM 0 HB ILE A 315 6.405 0.160 -2.685 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.444 -1.812 -1.226 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.085 -1.253 -1.488 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.563 1.140 -1.914 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.258 2.348 -1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.804 1.579 -0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.707 -1.770 0.907 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.031 -0.034 0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.365 -0.602 0.954 1.00 0.00 H new ATOM 140 N TRP A 316 3.992 1.328 -2.902 1.00 0.00 N ATOM 141 CA TRP A 316 3.250 2.269 -3.806 1.00 0.00 C ATOM 142 C TRP A 316 2.029 2.877 -3.101 1.00 0.00 C ATOM 143 O TRP A 316 1.607 3.971 -3.422 1.00 0.00 O ATOM 144 CB TRP A 316 2.820 1.427 -5.024 1.00 0.00 C ATOM 145 CG TRP A 316 1.871 0.338 -4.610 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.235 -0.919 -4.263 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.417 0.385 -4.504 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.099 -1.644 -3.946 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.045 -0.885 -4.079 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.536 1.394 -4.729 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.403 -1.142 -3.886 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.903 1.139 -4.537 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.337 -0.127 -4.116 1.00 0.00 C ATOM 0 H TRP A 316 4.029 0.362 -3.229 1.00 0.00 H new ATOM 0 HA TRP A 316 3.878 3.110 -4.100 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.344 2.068 -5.766 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.699 0.989 -5.498 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.247 -1.295 -4.238 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.107 -2.620 -3.650 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.214 2.373 -5.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.731 -2.119 -3.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.625 1.922 -4.714 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.390 -0.317 -3.970 1.00 0.00 H new ATOM 164 N ALA A 317 1.464 2.184 -2.144 1.00 0.00 N ATOM 165 CA ALA A 317 0.277 2.733 -1.420 1.00 0.00 C ATOM 166 C ALA A 317 0.718 3.324 -0.076 1.00 0.00 C ATOM 167 O ALA A 317 0.487 2.751 0.973 1.00 0.00 O ATOM 168 CB ALA A 317 -0.657 1.537 -1.212 1.00 0.00 C ATOM 0 H ALA A 317 1.773 1.263 -1.833 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.217 3.532 -1.973 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.554 1.863 -0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.936 1.121 -2.180 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.147 0.775 -0.623 1.00 0.00 H new ATOM 174 N ARG A 318 1.357 4.467 -0.105 1.00 0.00 N ATOM 175 CA ARG A 318 1.824 5.108 1.160 1.00 0.00 C ATOM 176 C ARG A 318 1.379 6.576 1.211 1.00 0.00 C ATOM 177 O ARG A 318 1.075 7.164 0.191 1.00 0.00 O ATOM 178 CB ARG A 318 3.352 5.023 1.104 1.00 0.00 C ATOM 179 CG ARG A 318 3.805 3.586 1.384 1.00 0.00 C ATOM 180 CD ARG A 318 3.590 3.252 2.863 1.00 0.00 C ATOM 181 NE ARG A 318 4.584 4.084 3.606 1.00 0.00 N ATOM 182 CZ ARG A 318 4.815 3.849 4.868 1.00 0.00 C ATOM 183 NH1 ARG A 318 5.707 2.957 5.209 1.00 0.00 N ATOM 184 NH2 ARG A 318 4.156 4.506 5.787 1.00 0.00 N ATOM 0 H ARG A 318 1.576 4.985 -0.956 1.00 0.00 H new ATOM 0 HA ARG A 318 1.414 4.618 2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.707 5.341 0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.790 5.701 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.244 2.890 0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 318 4.857 3.470 1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 318 2.572 3.485 3.174 1.00 0.00 H new ATOM 0 HD3 ARG A 318 3.746 2.190 3.053 1.00 0.00 H new ATOM 0 HE ARG A 318 5.081 4.835 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 318 6.220 2.447 4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 318 5.891 2.770 6.195 1.00 0.00 H new ATOM 0 HH21 ARG A 318 3.461 5.202 5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 318 4.337 4.322 6.774 1.00 0.00 H new ATOM 198 N PRO A 319 1.376 7.124 2.403 1.00 0.00 N ATOM 199 CA PRO A 319 0.986 8.549 2.588 1.00 0.00 C ATOM 200 C PRO A 319 2.065 9.473 2.007 1.00 0.00 C ATOM 201 O PRO A 319 1.769 10.451 1.348 1.00 0.00 O ATOM 202 CB PRO A 319 0.884 8.698 4.105 1.00 0.00 C ATOM 203 CG PRO A 319 1.767 7.625 4.656 1.00 0.00 C ATOM 204 CD PRO A 319 1.727 6.483 3.676 1.00 0.00 C ATOM 0 HA PRO A 319 0.058 8.815 2.082 1.00 0.00 H new ATOM 0 HB2 PRO A 319 1.213 9.686 4.428 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -0.144 8.577 4.446 1.00 0.00 H new ATOM 0 HG2 PRO A 319 2.786 7.990 4.783 1.00 0.00 H new ATOM 0 HG3 PRO A 319 1.419 7.304 5.638 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.689 5.974 3.615 1.00 0.00 H new ATOM 0 HD3 PRO A 319 0.988 5.735 3.964 1.00 0.00 H new ATOM 212 N ASP A 320 3.311 9.153 2.241 1.00 0.00 N ATOM 213 CA ASP A 320 4.431 9.984 1.702 1.00 0.00 C ATOM 214 C ASP A 320 5.253 9.151 0.709 1.00 0.00 C ATOM 215 O ASP A 320 6.469 9.209 0.690 1.00 0.00 O ATOM 216 CB ASP A 320 5.269 10.367 2.928 1.00 0.00 C ATOM 217 CG ASP A 320 5.293 11.890 3.077 1.00 0.00 C ATOM 218 OD1 ASP A 320 6.086 12.520 2.397 1.00 0.00 O ATOM 219 OD2 ASP A 320 4.517 12.400 3.869 1.00 0.00 O ATOM 0 H ASP A 320 3.604 8.343 2.788 1.00 0.00 H new ATOM 0 HA ASP A 320 4.084 10.868 1.168 1.00 0.00 H new ATOM 0 HB2 ASP A 320 4.850 9.910 3.825 1.00 0.00 H new ATOM 0 HB3 ASP A 320 6.285 9.986 2.821 1.00 0.00 H new ATOM 224 N TYR A 321 4.583 8.362 -0.105 1.00 0.00 N ATOM 225 CA TYR A 321 5.283 7.492 -1.102 1.00 0.00 C ATOM 226 C TYR A 321 6.424 8.241 -1.803 1.00 0.00 C ATOM 227 O TYR A 321 6.244 9.319 -2.338 1.00 0.00 O ATOM 228 CB TYR A 321 4.202 7.096 -2.113 1.00 0.00 C ATOM 229 CG TYR A 321 4.790 6.178 -3.164 1.00 0.00 C ATOM 230 CD1 TYR A 321 5.664 5.147 -2.791 1.00 0.00 C ATOM 231 CD2 TYR A 321 4.459 6.358 -4.512 1.00 0.00 C ATOM 232 CE1 TYR A 321 6.204 4.301 -3.764 1.00 0.00 C ATOM 233 CE2 TYR A 321 5.000 5.511 -5.484 1.00 0.00 C ATOM 234 CZ TYR A 321 5.872 4.483 -5.110 1.00 0.00 C ATOM 235 OH TYR A 321 6.403 3.645 -6.070 1.00 0.00 O ATOM 0 H TYR A 321 3.566 8.286 -0.118 1.00 0.00 H new ATOM 0 HA TYR A 321 5.741 6.627 -0.621 1.00 0.00 H new ATOM 0 HB2 TYR A 321 3.379 6.597 -1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 321 3.790 7.988 -2.586 1.00 0.00 H new ATOM 0 HD1 TYR A 321 5.920 5.006 -1.751 1.00 0.00 H new ATOM 0 HD2 TYR A 321 3.786 7.151 -4.801 1.00 0.00 H new ATOM 0 HE1 TYR A 321 6.877 3.507 -3.476 1.00 0.00 H new ATOM 0 HE2 TYR A 321 4.745 5.650 -6.524 1.00 0.00 H new ATOM 0 HH TYR A 321 6.070 3.907 -6.954 1.00 0.00 H new ATOM 245 N ASN A 322 7.593 7.658 -1.798 1.00 0.00 N ATOM 246 CA ASN A 322 8.770 8.301 -2.458 1.00 0.00 C ATOM 247 C ASN A 322 8.592 8.297 -3.985 1.00 0.00 C ATOM 248 O ASN A 322 7.828 7.511 -4.515 1.00 0.00 O ATOM 249 CB ASN A 322 9.981 7.446 -2.046 1.00 0.00 C ATOM 250 CG ASN A 322 9.896 6.057 -2.698 1.00 0.00 C ATOM 251 OD1 ASN A 322 10.287 5.885 -3.835 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.404 5.053 -2.022 1.00 0.00 N ATOM 0 H ASN A 322 7.786 6.756 -1.362 1.00 0.00 H new ATOM 0 HA ASN A 322 8.892 9.342 -2.159 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.904 7.941 -2.347 1.00 0.00 H new ATOM 0 HB3 ASN A 322 10.012 7.345 -0.961 1.00 0.00 H new ATOM 0 HD21 ASN A 322 9.349 4.128 -2.449 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.075 5.194 -1.067 1.00 0.00 H new ATOM 259 N PRO A 323 9.306 9.180 -4.644 1.00 0.00 N ATOM 260 CA PRO A 323 9.224 9.276 -6.125 1.00 0.00 C ATOM 261 C PRO A 323 9.941 8.085 -6.783 1.00 0.00 C ATOM 262 O PRO A 323 11.144 7.943 -6.656 1.00 0.00 O ATOM 263 CB PRO A 323 9.942 10.587 -6.438 1.00 0.00 C ATOM 264 CG PRO A 323 10.872 10.806 -5.287 1.00 0.00 C ATOM 265 CD PRO A 323 10.243 10.162 -4.079 1.00 0.00 C ATOM 0 HA PRO A 323 8.201 9.256 -6.500 1.00 0.00 H new ATOM 0 HB2 PRO A 323 10.488 10.523 -7.379 1.00 0.00 H new ATOM 0 HB3 PRO A 323 9.235 11.410 -6.536 1.00 0.00 H new ATOM 0 HG2 PRO A 323 11.849 10.368 -5.492 1.00 0.00 H new ATOM 0 HG3 PRO A 323 11.030 11.871 -5.117 1.00 0.00 H new ATOM 0 HD2 PRO A 323 10.991 9.682 -3.448 1.00 0.00 H new ATOM 0 HD3 PRO A 323 9.727 10.895 -3.460 1.00 0.00 H new ATOM 273 N PRO A 324 9.173 7.263 -7.465 1.00 0.00 N ATOM 274 CA PRO A 324 9.744 6.072 -8.147 1.00 0.00 C ATOM 275 C PRO A 324 10.499 6.481 -9.421 1.00 0.00 C ATOM 276 O PRO A 324 10.756 7.648 -9.654 1.00 0.00 O ATOM 277 CB PRO A 324 8.516 5.232 -8.489 1.00 0.00 C ATOM 278 CG PRO A 324 7.380 6.204 -8.561 1.00 0.00 C ATOM 279 CD PRO A 324 7.720 7.364 -7.661 1.00 0.00 C ATOM 0 HA PRO A 324 10.466 5.536 -7.531 1.00 0.00 H new ATOM 0 HB2 PRO A 324 8.648 4.710 -9.437 1.00 0.00 H new ATOM 0 HB3 PRO A 324 8.336 4.472 -7.729 1.00 0.00 H new ATOM 0 HG2 PRO A 324 7.231 6.544 -9.586 1.00 0.00 H new ATOM 0 HG3 PRO A 324 6.450 5.732 -8.243 1.00 0.00 H new ATOM 0 HD2 PRO A 324 7.446 8.315 -8.118 1.00 0.00 H new ATOM 0 HD3 PRO A 324 7.186 7.301 -6.713 1.00 0.00 H new ATOM 287 N LEU A 325 10.854 5.525 -10.246 1.00 0.00 N ATOM 288 CA LEU A 325 11.592 5.845 -11.511 1.00 0.00 C ATOM 289 C LEU A 325 10.738 6.743 -12.415 1.00 0.00 C ATOM 290 O LEU A 325 9.568 6.485 -12.634 1.00 0.00 O ATOM 291 CB LEU A 325 11.844 4.493 -12.189 1.00 0.00 C ATOM 292 CG LEU A 325 13.095 3.839 -11.592 1.00 0.00 C ATOM 293 CD1 LEU A 325 12.686 2.650 -10.721 1.00 0.00 C ATOM 294 CD2 LEU A 325 14.004 3.350 -12.724 1.00 0.00 C ATOM 0 H LEU A 325 10.664 4.534 -10.098 1.00 0.00 H new ATOM 0 HA LEU A 325 12.521 6.380 -11.314 1.00 0.00 H new ATOM 0 HB2 LEU A 325 10.981 3.841 -12.053 1.00 0.00 H new ATOM 0 HB3 LEU A 325 11.972 4.632 -13.262 1.00 0.00 H new ATOM 0 HG LEU A 325 13.629 4.569 -10.983 1.00 0.00 H new ATOM 0 HD11 LEU A 325 13.577 2.186 -10.297 1.00 0.00 H new ATOM 0 HD12 LEU A 325 12.038 2.995 -9.915 1.00 0.00 H new ATOM 0 HD13 LEU A 325 12.151 1.920 -11.329 1.00 0.00 H new ATOM 0 HD21 LEU A 325 14.894 2.885 -12.301 1.00 0.00 H new ATOM 0 HD22 LEU A 325 13.468 2.621 -13.332 1.00 0.00 H new ATOM 0 HD23 LEU A 325 14.298 4.196 -13.346 1.00 0.00 H new