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 -92:sc= -1.05 USER MOD Single : A 322 ASN : amide:sc= -0.0601 X(o=-0.06,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.538 -0.932 1.331 1.00 0.00 N ATOM 108 CA PRO A 314 2.717 -1.371 0.538 1.00 0.00 C ATOM 109 C PRO A 314 3.562 -0.163 0.114 1.00 0.00 C ATOM 110 O PRO A 314 3.315 0.953 0.524 1.00 0.00 O ATOM 111 CB PRO A 314 2.100 -2.058 -0.676 1.00 0.00 C ATOM 112 CG PRO A 314 0.739 -1.456 -0.818 1.00 0.00 C ATOM 113 CD PRO A 314 0.294 -1.016 0.555 1.00 0.00 C ATOM 0 HA PRO A 314 3.386 -2.026 1.096 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.700 -1.890 -1.570 1.00 0.00 H new ATOM 0 HB3 PRO A 314 2.040 -3.137 -0.530 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.764 -0.609 -1.503 1.00 0.00 H new ATOM 0 HG3 PRO A 314 0.040 -2.182 -1.234 1.00 0.00 H new ATOM 0 HD2 PRO A 314 -0.217 -0.054 0.518 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.402 -1.730 0.995 1.00 0.00 H new ATOM 121 N ILE A 315 4.560 -0.382 -0.702 1.00 0.00 N ATOM 122 CA ILE A 315 5.431 0.753 -1.150 1.00 0.00 C ATOM 123 C ILE A 315 4.639 1.718 -2.038 1.00 0.00 C ATOM 124 O ILE A 315 4.576 2.905 -1.778 1.00 0.00 O ATOM 125 CB ILE A 315 6.581 0.113 -1.946 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.262 -0.986 -1.114 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.616 1.186 -2.303 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.587 -0.461 0.288 1.00 0.00 C ATOM 0 H ILE A 315 4.812 -1.296 -1.079 1.00 0.00 H new ATOM 0 HA ILE A 315 5.803 1.329 -0.303 1.00 0.00 H new ATOM 0 HB ILE A 315 6.173 -0.329 -2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.609 -1.856 -1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.176 -1.314 -1.609 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.431 0.732 -2.867 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.144 1.960 -2.907 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.011 1.629 -1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 315 8.069 -1.248 0.868 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.258 0.395 0.210 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.666 -0.156 0.785 1.00 0.00 H new ATOM 140 N TRP A 316 4.044 1.213 -3.085 1.00 0.00 N ATOM 141 CA TRP A 316 3.256 2.089 -4.015 1.00 0.00 C ATOM 142 C TRP A 316 2.044 2.718 -3.308 1.00 0.00 C ATOM 143 O TRP A 316 1.587 3.778 -3.686 1.00 0.00 O ATOM 144 CB TRP A 316 2.816 1.174 -5.172 1.00 0.00 C ATOM 145 CG TRP A 316 1.846 0.135 -4.690 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.185 -1.090 -4.221 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.392 0.206 -4.635 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.030 -1.771 -3.879 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.101 -1.014 -4.114 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.540 1.203 -4.980 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.467 -1.237 -3.942 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.915 0.982 -4.808 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.378 -0.235 -4.290 1.00 0.00 C ATOM 0 H TRP A 316 4.067 0.226 -3.342 1.00 0.00 H new ATOM 0 HA TRP A 316 3.854 2.927 -4.372 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.355 1.771 -5.959 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.688 0.689 -5.610 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.191 -1.472 -4.129 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.016 -2.718 -3.499 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.194 2.145 -5.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.819 -2.177 -3.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.621 1.754 -5.076 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.438 -0.399 -4.160 1.00 0.00 H new ATOM 164 N ALA A 317 1.527 2.080 -2.288 1.00 0.00 N ATOM 165 CA ALA A 317 0.351 2.652 -1.559 1.00 0.00 C ATOM 166 C ALA A 317 0.741 2.990 -0.112 1.00 0.00 C ATOM 167 O ALA A 317 0.422 2.270 0.818 1.00 0.00 O ATOM 168 CB ALA A 317 -0.721 1.560 -1.603 1.00 0.00 C ATOM 0 H ALA A 317 1.867 1.188 -1.928 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.007 3.577 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.616 1.908 -1.087 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.966 1.332 -2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.345 0.662 -1.113 1.00 0.00 H new ATOM 174 N ARG A 318 1.432 4.087 0.080 1.00 0.00 N ATOM 175 CA ARG A 318 1.850 4.490 1.456 1.00 0.00 C ATOM 176 C ARG A 318 1.406 5.933 1.739 1.00 0.00 C ATOM 177 O ARG A 318 1.139 6.689 0.823 1.00 0.00 O ATOM 178 CB ARG A 318 3.376 4.385 1.451 1.00 0.00 C ATOM 179 CG ARG A 318 3.824 3.277 2.409 1.00 0.00 C ATOM 180 CD ARG A 318 5.192 2.746 1.970 1.00 0.00 C ATOM 181 NE ARG A 318 5.324 1.418 2.632 1.00 0.00 N ATOM 182 CZ ARG A 318 6.057 1.294 3.705 1.00 0.00 C ATOM 183 NH1 ARG A 318 7.357 1.197 3.602 1.00 0.00 N ATOM 184 NH2 ARG A 318 5.487 1.268 4.883 1.00 0.00 N ATOM 0 H ARG A 318 1.725 4.723 -0.662 1.00 0.00 H new ATOM 0 HA ARG A 318 1.403 3.863 2.228 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.732 4.172 0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.816 5.336 1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.881 3.663 3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 318 3.093 2.469 2.415 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.249 2.653 0.885 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.993 3.420 2.275 1.00 0.00 H new ATOM 0 HE ARG A 318 4.842 0.606 2.247 1.00 0.00 H new ATOM 0 HH11 ARG A 318 7.799 1.218 2.683 1.00 0.00 H new ATOM 0 HH12 ARG A 318 7.929 1.100 4.441 1.00 0.00 H new ATOM 0 HH21 ARG A 318 4.473 1.345 4.961 1.00 0.00 H new ATOM 0 HH22 ARG A 318 6.057 1.171 5.723 1.00 0.00 H new ATOM 198 N PRO A 319 1.335 6.263 3.006 1.00 0.00 N ATOM 199 CA PRO A 319 0.913 7.626 3.418 1.00 0.00 C ATOM 200 C PRO A 319 2.009 8.671 3.145 1.00 0.00 C ATOM 201 O PRO A 319 1.848 9.538 2.307 1.00 0.00 O ATOM 202 CB PRO A 319 0.637 7.477 4.914 1.00 0.00 C ATOM 203 CG PRO A 319 1.457 6.304 5.354 1.00 0.00 C ATOM 204 CD PRO A 319 1.636 5.405 4.160 1.00 0.00 C ATOM 0 HA PRO A 319 0.046 7.983 2.862 1.00 0.00 H new ATOM 0 HB2 PRO A 319 0.918 8.379 5.457 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -0.423 7.309 5.103 1.00 0.00 H new ATOM 0 HG2 PRO A 319 2.424 6.633 5.735 1.00 0.00 H new ATOM 0 HG3 PRO A 319 0.960 5.771 6.164 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.651 5.011 4.108 1.00 0.00 H new ATOM 0 HD3 PRO A 319 0.964 4.548 4.204 1.00 0.00 H new ATOM 212 N ASP A 320 3.112 8.607 3.850 1.00 0.00 N ATOM 213 CA ASP A 320 4.205 9.611 3.639 1.00 0.00 C ATOM 214 C ASP A 320 5.556 8.918 3.391 1.00 0.00 C ATOM 215 O ASP A 320 6.586 9.363 3.865 1.00 0.00 O ATOM 216 CB ASP A 320 4.241 10.427 4.936 1.00 0.00 C ATOM 217 CG ASP A 320 4.114 11.915 4.608 1.00 0.00 C ATOM 218 OD1 ASP A 320 5.115 12.509 4.240 1.00 0.00 O ATOM 219 OD2 ASP A 320 3.018 12.437 4.729 1.00 0.00 O ATOM 0 H ASP A 320 3.304 7.903 4.563 1.00 0.00 H new ATOM 0 HA ASP A 320 4.022 10.234 2.764 1.00 0.00 H new ATOM 0 HB2 ASP A 320 3.429 10.119 5.594 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.173 10.240 5.470 1.00 0.00 H new ATOM 224 N TYR A 321 5.564 7.837 2.650 1.00 0.00 N ATOM 225 CA TYR A 321 6.849 7.127 2.375 1.00 0.00 C ATOM 226 C TYR A 321 7.638 7.848 1.271 1.00 0.00 C ATOM 227 O TYR A 321 7.205 8.855 0.740 1.00 0.00 O ATOM 228 CB TYR A 321 6.447 5.697 1.962 1.00 0.00 C ATOM 229 CG TYR A 321 6.325 5.565 0.455 1.00 0.00 C ATOM 230 CD1 TYR A 321 5.272 6.189 -0.229 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.263 4.803 -0.254 1.00 0.00 C ATOM 232 CE1 TYR A 321 5.161 6.050 -1.618 1.00 0.00 C ATOM 233 CE2 TYR A 321 7.151 4.666 -1.641 1.00 0.00 C ATOM 234 CZ TYR A 321 6.100 5.289 -2.323 1.00 0.00 C ATOM 235 OH TYR A 321 5.987 5.150 -3.690 1.00 0.00 O ATOM 0 H TYR A 321 4.737 7.417 2.225 1.00 0.00 H new ATOM 0 HA TYR A 321 7.507 7.109 3.244 1.00 0.00 H new ATOM 0 HB2 TYR A 321 7.189 4.989 2.331 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.497 5.436 2.429 1.00 0.00 H new ATOM 0 HD1 TYR A 321 4.547 6.776 0.315 1.00 0.00 H new ATOM 0 HD2 TYR A 321 8.074 4.321 0.272 1.00 0.00 H new ATOM 0 HE1 TYR A 321 4.350 6.530 -2.145 1.00 0.00 H new ATOM 0 HE2 TYR A 321 7.876 4.079 -2.186 1.00 0.00 H new ATOM 0 HH TYR A 321 5.467 4.345 -3.895 1.00 0.00 H new ATOM 245 N ASN A 322 8.799 7.340 0.940 1.00 0.00 N ATOM 246 CA ASN A 322 9.649 7.977 -0.121 1.00 0.00 C ATOM 247 C ASN A 322 8.848 8.172 -1.419 1.00 0.00 C ATOM 248 O ASN A 322 7.786 7.602 -1.580 1.00 0.00 O ATOM 249 CB ASN A 322 10.807 6.995 -0.346 1.00 0.00 C ATOM 250 CG ASN A 322 11.674 6.918 0.916 1.00 0.00 C ATOM 251 OD1 ASN A 322 12.424 7.827 1.210 1.00 0.00 O ATOM 252 ND2 ASN A 322 11.599 5.864 1.682 1.00 0.00 N ATOM 0 H ASN A 322 9.201 6.503 1.362 1.00 0.00 H new ATOM 0 HA ASN A 322 10.000 8.965 0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.416 6.007 -0.591 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.411 7.318 -1.194 1.00 0.00 H new ATOM 0 HD21 ASN A 322 12.169 5.805 2.525 1.00 0.00 H new ATOM 0 HD22 ASN A 322 10.970 5.099 1.437 1.00 0.00 H new ATOM 259 N PRO A 323 9.380 8.975 -2.310 1.00 0.00 N ATOM 260 CA PRO A 323 8.691 9.239 -3.601 1.00 0.00 C ATOM 261 C PRO A 323 8.669 7.972 -4.468 1.00 0.00 C ATOM 262 O PRO A 323 9.643 7.246 -4.524 1.00 0.00 O ATOM 263 CB PRO A 323 9.539 10.337 -4.242 1.00 0.00 C ATOM 264 CG PRO A 323 10.888 10.189 -3.618 1.00 0.00 C ATOM 265 CD PRO A 323 10.656 9.700 -2.214 1.00 0.00 C ATOM 0 HA PRO A 323 7.649 9.534 -3.481 1.00 0.00 H new ATOM 0 HB2 PRO A 323 9.588 10.218 -5.324 1.00 0.00 H new ATOM 0 HB3 PRO A 323 9.120 11.324 -4.049 1.00 0.00 H new ATOM 0 HG2 PRO A 323 11.500 9.483 -4.179 1.00 0.00 H new ATOM 0 HG3 PRO A 323 11.421 11.140 -3.615 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.463 9.049 -1.877 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.596 10.526 -1.506 1.00 0.00 H new ATOM 273 N PRO A 324 7.549 7.746 -5.117 1.00 0.00 N ATOM 274 CA PRO A 324 7.402 6.549 -5.987 1.00 0.00 C ATOM 275 C PRO A 324 8.277 6.670 -7.234 1.00 0.00 C ATOM 276 O PRO A 324 8.753 7.738 -7.575 1.00 0.00 O ATOM 277 CB PRO A 324 5.923 6.547 -6.355 1.00 0.00 C ATOM 278 CG PRO A 324 5.488 7.969 -6.207 1.00 0.00 C ATOM 279 CD PRO A 324 6.330 8.566 -5.109 1.00 0.00 C ATOM 0 HA PRO A 324 7.714 5.628 -5.494 1.00 0.00 H new ATOM 0 HB2 PRO A 324 5.770 6.191 -7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 324 5.353 5.889 -5.698 1.00 0.00 H new ATOM 0 HG2 PRO A 324 5.625 8.515 -7.140 1.00 0.00 H new ATOM 0 HG3 PRO A 324 4.429 8.026 -5.957 1.00 0.00 H new ATOM 0 HD2 PRO A 324 6.553 9.616 -5.301 1.00 0.00 H new ATOM 0 HD3 PRO A 324 5.823 8.519 -4.145 1.00 0.00 H new ATOM 287 N LEU A 325 8.491 5.568 -7.911 1.00 0.00 N ATOM 288 CA LEU A 325 9.343 5.573 -9.147 1.00 0.00 C ATOM 289 C LEU A 325 10.712 6.217 -8.861 1.00 0.00 C ATOM 290 O LEU A 325 11.317 6.819 -9.729 1.00 0.00 O ATOM 291 CB LEU A 325 8.556 6.397 -10.174 1.00 0.00 C ATOM 292 CG LEU A 325 8.670 5.743 -11.554 1.00 0.00 C ATOM 293 CD1 LEU A 325 7.289 5.262 -12.008 1.00 0.00 C ATOM 294 CD2 LEU A 325 9.208 6.764 -12.560 1.00 0.00 C ATOM 0 H LEU A 325 8.109 4.656 -7.660 1.00 0.00 H new ATOM 0 HA LEU A 325 9.546 4.564 -9.507 1.00 0.00 H new ATOM 0 HB2 LEU A 325 7.509 6.463 -9.877 1.00 0.00 H new ATOM 0 HB3 LEU A 325 8.942 7.416 -10.210 1.00 0.00 H new ATOM 0 HG LEU A 325 9.351 4.894 -11.497 1.00 0.00 H new ATOM 0 HD11 LEU A 325 7.371 4.797 -12.990 1.00 0.00 H new ATOM 0 HD12 LEU A 325 6.904 4.535 -11.293 1.00 0.00 H new ATOM 0 HD13 LEU A 325 6.608 6.111 -12.064 1.00 0.00 H new ATOM 0 HD21 LEU A 325 9.289 6.299 -13.542 1.00 0.00 H new ATOM 0 HD22 LEU A 325 8.527 7.613 -12.616 1.00 0.00 H new ATOM 0 HD23 LEU A 325 10.191 7.108 -12.239 1.00 0.00 H new