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= -0.443 X(o=-0.44,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 2.074 -1.957 1.661 1.00 0.00 N ATOM 108 CA PRO A 314 2.766 -1.889 0.349 1.00 0.00 C ATOM 109 C PRO A 314 3.691 -0.666 0.276 1.00 0.00 C ATOM 110 O PRO A 314 3.800 0.103 1.213 1.00 0.00 O ATOM 111 CB PRO A 314 1.625 -1.757 -0.653 1.00 0.00 C ATOM 112 CG PRO A 314 0.489 -1.153 0.113 1.00 0.00 C ATOM 113 CD PRO A 314 0.681 -1.496 1.570 1.00 0.00 C ATOM 0 HA PRO A 314 3.400 -2.756 0.164 1.00 0.00 H new ATOM 0 HB2 PRO A 314 1.912 -1.125 -1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.349 -2.728 -1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.467 -0.072 -0.025 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.464 -1.540 -0.248 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.508 -0.629 2.208 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.015 -2.271 1.890 1.00 0.00 H new ATOM 121 N ILE A 315 4.349 -0.486 -0.841 1.00 0.00 N ATOM 122 CA ILE A 315 5.267 0.686 -1.001 1.00 0.00 C ATOM 123 C ILE A 315 4.583 1.771 -1.835 1.00 0.00 C ATOM 124 O ILE A 315 4.589 2.934 -1.478 1.00 0.00 O ATOM 125 CB ILE A 315 6.504 0.145 -1.731 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.088 -1.041 -0.958 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.564 1.247 -1.839 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.044 -2.289 -1.838 1.00 0.00 C ATOM 0 H ILE A 315 4.291 -1.101 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 315 5.533 1.133 -0.043 1.00 0.00 H new ATOM 0 HB ILE A 315 6.211 -0.181 -2.729 1.00 0.00 H new ATOM 0 HG12 ILE A 315 8.115 -0.827 -0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 315 6.521 -1.208 -0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.441 0.859 -2.358 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.156 2.091 -2.396 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.850 1.576 -0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.459 -3.135 -1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 315 6.011 -2.505 -2.111 1.00 0.00 H new ATOM 0 HD13 ILE A 315 7.630 -2.118 -2.741 1.00 0.00 H new ATOM 140 N TRP A 316 4.001 1.391 -2.943 1.00 0.00 N ATOM 141 CA TRP A 316 3.310 2.387 -3.825 1.00 0.00 C ATOM 142 C TRP A 316 2.082 2.983 -3.124 1.00 0.00 C ATOM 143 O TRP A 316 1.750 4.136 -3.325 1.00 0.00 O ATOM 144 CB TRP A 316 2.909 1.616 -5.096 1.00 0.00 C ATOM 145 CG TRP A 316 1.852 0.592 -4.794 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.092 -0.702 -4.472 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.402 0.750 -4.791 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.883 -1.345 -4.270 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.187 -0.492 -4.455 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.452 1.840 -5.044 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.572 -0.647 -4.372 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.845 1.687 -4.962 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.404 0.445 -4.627 1.00 0.00 C ATOM 0 H TRP A 316 3.973 0.428 -3.279 1.00 0.00 H new ATOM 0 HA TRP A 316 3.960 3.229 -4.063 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.540 2.314 -5.848 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.785 1.125 -5.520 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.068 -1.157 -4.387 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.793 -2.329 -4.016 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.033 2.801 -5.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.997 -1.605 -4.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.490 2.531 -5.158 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.477 0.333 -4.566 1.00 0.00 H new ATOM 164 N ALA A 317 1.415 2.215 -2.302 1.00 0.00 N ATOM 165 CA ALA A 317 0.215 2.747 -1.587 1.00 0.00 C ATOM 166 C ALA A 317 0.619 3.216 -0.185 1.00 0.00 C ATOM 167 O ALA A 317 0.272 2.613 0.814 1.00 0.00 O ATOM 168 CB ALA A 317 -0.765 1.572 -1.518 1.00 0.00 C ATOM 0 H ALA A 317 1.648 1.244 -2.095 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.232 3.603 -2.092 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.674 1.886 -1.005 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.013 1.245 -2.528 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.307 0.747 -0.972 1.00 0.00 H new ATOM 174 N ARG A 318 1.355 4.296 -0.112 1.00 0.00 N ATOM 175 CA ARG A 318 1.799 4.831 1.208 1.00 0.00 C ATOM 176 C ARG A 318 1.573 6.349 1.263 1.00 0.00 C ATOM 177 O ARG A 318 1.289 6.966 0.254 1.00 0.00 O ATOM 178 CB ARG A 318 3.296 4.518 1.268 1.00 0.00 C ATOM 179 CG ARG A 318 3.570 3.481 2.361 1.00 0.00 C ATOM 180 CD ARG A 318 4.878 2.743 2.052 1.00 0.00 C ATOM 181 NE ARG A 318 5.947 3.787 2.097 1.00 0.00 N ATOM 182 CZ ARG A 318 7.182 3.468 1.811 1.00 0.00 C ATOM 183 NH1 ARG A 318 7.604 3.535 0.575 1.00 0.00 N ATOM 184 NH2 ARG A 318 7.993 3.079 2.761 1.00 0.00 N ATOM 0 H ARG A 318 1.670 4.834 -0.919 1.00 0.00 H new ATOM 0 HA ARG A 318 1.250 4.393 2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.636 4.141 0.304 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.859 5.429 1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.637 3.971 3.332 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.745 2.771 2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.067 1.957 2.783 1.00 0.00 H new ATOM 0 HD3 ARG A 318 4.837 2.265 1.073 1.00 0.00 H new ATOM 0 HE ARG A 318 5.713 4.747 2.351 1.00 0.00 H new ATOM 0 HH11 ARG A 318 6.970 3.836 -0.165 1.00 0.00 H new ATOM 0 HH12 ARG A 318 8.567 3.286 0.351 1.00 0.00 H new ATOM 0 HH21 ARG A 318 7.662 3.025 3.724 1.00 0.00 H new ATOM 0 HH22 ARG A 318 8.957 2.830 2.539 1.00 0.00 H new ATOM 198 N PRO A 319 1.740 6.906 2.437 1.00 0.00 N ATOM 199 CA PRO A 319 1.590 8.372 2.609 1.00 0.00 C ATOM 200 C PRO A 319 2.799 9.099 2.003 1.00 0.00 C ATOM 201 O PRO A 319 2.674 10.165 1.432 1.00 0.00 O ATOM 202 CB PRO A 319 1.546 8.554 4.124 1.00 0.00 C ATOM 203 CG PRO A 319 2.261 7.364 4.680 1.00 0.00 C ATOM 204 CD PRO A 319 2.076 6.235 3.701 1.00 0.00 C ATOM 0 HA PRO A 319 0.708 8.778 2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 319 2.033 9.482 4.424 1.00 0.00 H new ATOM 0 HB3 PRO A 319 0.519 8.601 4.486 1.00 0.00 H new ATOM 0 HG2 PRO A 319 3.320 7.582 4.820 1.00 0.00 H new ATOM 0 HG3 PRO A 319 1.859 7.096 5.657 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.983 5.637 3.606 1.00 0.00 H new ATOM 0 HD3 PRO A 319 1.281 5.560 4.017 1.00 0.00 H new ATOM 212 N ASP A 320 3.965 8.517 2.126 1.00 0.00 N ATOM 213 CA ASP A 320 5.201 9.147 1.565 1.00 0.00 C ATOM 214 C ASP A 320 5.864 8.203 0.548 1.00 0.00 C ATOM 215 O ASP A 320 7.075 8.069 0.516 1.00 0.00 O ATOM 216 CB ASP A 320 6.115 9.370 2.775 1.00 0.00 C ATOM 217 CG ASP A 320 5.560 10.507 3.639 1.00 0.00 C ATOM 218 OD1 ASP A 320 5.896 11.649 3.370 1.00 0.00 O ATOM 219 OD2 ASP A 320 4.808 10.216 4.556 1.00 0.00 O ATOM 0 H ASP A 320 4.116 7.624 2.595 1.00 0.00 H new ATOM 0 HA ASP A 320 4.990 10.078 1.039 1.00 0.00 H new ATOM 0 HB2 ASP A 320 6.186 8.455 3.363 1.00 0.00 H new ATOM 0 HB3 ASP A 320 7.124 9.613 2.441 1.00 0.00 H new ATOM 224 N TYR A 321 5.077 7.542 -0.275 1.00 0.00 N ATOM 225 CA TYR A 321 5.643 6.597 -1.293 1.00 0.00 C ATOM 226 C TYR A 321 6.820 7.246 -2.039 1.00 0.00 C ATOM 227 O TYR A 321 6.729 8.363 -2.512 1.00 0.00 O ATOM 228 CB TYR A 321 4.477 6.305 -2.250 1.00 0.00 C ATOM 229 CG TYR A 321 4.977 5.644 -3.520 1.00 0.00 C ATOM 230 CD1 TYR A 321 5.873 4.568 -3.455 1.00 0.00 C ATOM 231 CD2 TYR A 321 4.535 6.108 -4.764 1.00 0.00 C ATOM 232 CE1 TYR A 321 6.323 3.960 -4.632 1.00 0.00 C ATOM 233 CE2 TYR A 321 4.985 5.499 -5.941 1.00 0.00 C ATOM 234 CZ TYR A 321 5.880 4.426 -5.875 1.00 0.00 C ATOM 235 OH TYR A 321 6.322 3.824 -7.034 1.00 0.00 O ATOM 0 H TYR A 321 4.060 7.619 -0.283 1.00 0.00 H new ATOM 0 HA TYR A 321 6.034 5.686 -0.839 1.00 0.00 H new ATOM 0 HB2 TYR A 321 3.751 5.657 -1.759 1.00 0.00 H new ATOM 0 HB3 TYR A 321 3.961 7.233 -2.496 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.216 4.208 -2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 321 3.845 6.938 -4.816 1.00 0.00 H new ATOM 0 HE1 TYR A 321 7.013 3.130 -4.581 1.00 0.00 H new ATOM 0 HE2 TYR A 321 4.641 5.857 -6.900 1.00 0.00 H new ATOM 0 HH TYR A 321 5.630 3.896 -7.724 1.00 0.00 H new ATOM 245 N ASN A 322 7.923 6.545 -2.133 1.00 0.00 N ATOM 246 CA ASN A 322 9.124 7.103 -2.836 1.00 0.00 C ATOM 247 C ASN A 322 8.777 7.489 -4.286 1.00 0.00 C ATOM 248 O ASN A 322 7.961 6.847 -4.919 1.00 0.00 O ATOM 249 CB ASN A 322 10.179 5.982 -2.794 1.00 0.00 C ATOM 250 CG ASN A 322 9.881 4.915 -3.857 1.00 0.00 C ATOM 251 OD1 ASN A 322 10.218 5.083 -5.013 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.267 3.812 -3.515 1.00 0.00 N ATOM 0 H ASN A 322 8.045 5.607 -1.752 1.00 0.00 H new ATOM 0 HA ASN A 322 9.489 8.013 -2.359 1.00 0.00 H new ATOM 0 HB2 ASN A 322 11.170 6.403 -2.962 1.00 0.00 H new ATOM 0 HB3 ASN A 322 10.191 5.524 -1.805 1.00 0.00 H new ATOM 0 HD21 ASN A 322 9.073 3.098 -4.217 1.00 0.00 H new ATOM 0 HD22 ASN A 322 8.982 3.666 -2.546 1.00 0.00 H new ATOM 259 N PRO A 323 9.410 8.539 -4.761 1.00 0.00 N ATOM 260 CA PRO A 323 9.162 9.020 -6.146 1.00 0.00 C ATOM 261 C PRO A 323 9.840 8.093 -7.171 1.00 0.00 C ATOM 262 O PRO A 323 11.054 8.018 -7.226 1.00 0.00 O ATOM 263 CB PRO A 323 9.799 10.407 -6.161 1.00 0.00 C ATOM 264 CG PRO A 323 10.845 10.372 -5.092 1.00 0.00 C ATOM 265 CD PRO A 323 10.401 9.367 -4.060 1.00 0.00 C ATOM 0 HA PRO A 323 8.105 9.038 -6.410 1.00 0.00 H new ATOM 0 HB2 PRO A 323 10.238 10.628 -7.134 1.00 0.00 H new ATOM 0 HB3 PRO A 323 9.059 11.182 -5.962 1.00 0.00 H new ATOM 0 HG2 PRO A 323 11.812 10.091 -5.510 1.00 0.00 H new ATOM 0 HG3 PRO A 323 10.966 11.357 -4.641 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.238 8.768 -3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 323 9.965 9.857 -3.189 1.00 0.00 H new ATOM 273 N PRO A 324 9.028 7.416 -7.954 1.00 0.00 N ATOM 274 CA PRO A 324 9.561 6.490 -8.984 1.00 0.00 C ATOM 275 C PRO A 324 10.079 7.264 -10.207 1.00 0.00 C ATOM 276 O PRO A 324 10.175 8.478 -10.192 1.00 0.00 O ATOM 277 CB PRO A 324 8.353 5.636 -9.358 1.00 0.00 C ATOM 278 CG PRO A 324 7.156 6.473 -9.030 1.00 0.00 C ATOM 279 CD PRO A 324 7.558 7.447 -7.950 1.00 0.00 C ATOM 0 HA PRO A 324 10.405 5.901 -8.625 1.00 0.00 H new ATOM 0 HB2 PRO A 324 8.370 5.373 -10.416 1.00 0.00 H new ATOM 0 HB3 PRO A 324 8.344 4.701 -8.797 1.00 0.00 H new ATOM 0 HG2 PRO A 324 6.808 7.006 -9.915 1.00 0.00 H new ATOM 0 HG3 PRO A 324 6.332 5.845 -8.691 1.00 0.00 H new ATOM 0 HD2 PRO A 324 7.182 8.448 -8.159 1.00 0.00 H new ATOM 0 HD3 PRO A 324 7.158 7.152 -6.980 1.00 0.00 H new ATOM 287 N LEU A 325 10.408 6.564 -11.263 1.00 0.00 N ATOM 288 CA LEU A 325 10.918 7.245 -12.496 1.00 0.00 C ATOM 289 C LEU A 325 9.746 7.762 -13.343 1.00 0.00 C ATOM 290 O LEU A 325 8.597 7.666 -12.951 1.00 0.00 O ATOM 291 CB LEU A 325 11.696 6.166 -13.259 1.00 0.00 C ATOM 292 CG LEU A 325 13.201 6.393 -13.082 1.00 0.00 C ATOM 293 CD1 LEU A 325 13.953 5.101 -13.401 1.00 0.00 C ATOM 294 CD2 LEU A 325 13.667 7.500 -14.032 1.00 0.00 C ATOM 0 H LEU A 325 10.346 5.548 -11.326 1.00 0.00 H new ATOM 0 HA LEU A 325 11.543 8.106 -12.259 1.00 0.00 H new ATOM 0 HB2 LEU A 325 11.422 5.177 -12.891 1.00 0.00 H new ATOM 0 HB3 LEU A 325 11.436 6.196 -14.317 1.00 0.00 H new ATOM 0 HG LEU A 325 13.404 6.688 -12.052 1.00 0.00 H new ATOM 0 HD11 LEU A 325 15.024 5.263 -13.275 1.00 0.00 H new ATOM 0 HD12 LEU A 325 13.623 4.312 -12.725 1.00 0.00 H new ATOM 0 HD13 LEU A 325 13.749 4.806 -14.430 1.00 0.00 H new ATOM 0 HD21 LEU A 325 14.738 7.661 -13.906 1.00 0.00 H new ATOM 0 HD22 LEU A 325 13.463 7.206 -15.062 1.00 0.00 H new ATOM 0 HD23 LEU A 325 13.132 8.422 -13.806 1.00 0.00 H new