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= -0.0433 USER MOD Single : A 322 ASN : amide:sc= -0.0308 X(o=-0.031,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 2.022 -1.999 1.574 1.00 0.00 N ATOM 108 CA PRO A 314 2.844 -1.961 0.333 1.00 0.00 C ATOM 109 C PRO A 314 3.683 -0.677 0.271 1.00 0.00 C ATOM 110 O PRO A 314 3.695 0.113 1.193 1.00 0.00 O ATOM 111 CB PRO A 314 1.807 -1.990 -0.786 1.00 0.00 C ATOM 112 CG PRO A 314 0.560 -1.443 -0.172 1.00 0.00 C ATOM 113 CD PRO A 314 0.592 -1.812 1.287 1.00 0.00 C ATOM 0 HA PRO A 314 3.556 -2.784 0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.126 -1.386 -1.636 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.653 -3.004 -1.155 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.511 -0.361 -0.296 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.323 -1.859 -0.656 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.160 -1.027 1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 314 0.023 -2.721 1.482 1.00 0.00 H new ATOM 121 N ILE A 315 4.386 -0.472 -0.814 1.00 0.00 N ATOM 122 CA ILE A 315 5.233 0.756 -0.949 1.00 0.00 C ATOM 123 C ILE A 315 4.542 1.779 -1.855 1.00 0.00 C ATOM 124 O ILE A 315 4.523 2.963 -1.572 1.00 0.00 O ATOM 125 CB ILE A 315 6.550 0.277 -1.579 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.096 -0.931 -0.801 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.580 1.411 -1.545 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.221 -0.585 0.687 1.00 0.00 C ATOM 0 H ILE A 315 4.411 -1.103 -1.615 1.00 0.00 H new ATOM 0 HA ILE A 315 5.401 1.244 0.011 1.00 0.00 H new ATOM 0 HB ILE A 315 6.363 -0.016 -2.612 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.433 -1.786 -0.929 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.069 -1.220 -1.198 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.513 1.069 -1.992 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.200 2.265 -2.107 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.760 1.708 -0.512 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.609 -1.447 1.230 1.00 0.00 H new ATOM 0 HD12 ILE A 315 7.903 0.257 0.809 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.241 -0.318 1.082 1.00 0.00 H new ATOM 140 N TRP A 316 3.978 1.322 -2.944 1.00 0.00 N ATOM 141 CA TRP A 316 3.278 2.249 -3.890 1.00 0.00 C ATOM 142 C TRP A 316 2.063 2.905 -3.215 1.00 0.00 C ATOM 143 O TRP A 316 1.700 4.021 -3.532 1.00 0.00 O ATOM 144 CB TRP A 316 2.849 1.379 -5.085 1.00 0.00 C ATOM 145 CG TRP A 316 1.861 0.333 -4.655 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.181 -0.898 -4.187 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.405 0.403 -4.654 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.016 -1.583 -3.895 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.106 -0.823 -4.167 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.513 1.404 -5.024 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.477 -1.049 -4.050 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.894 1.179 -4.907 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.375 -0.045 -4.422 1.00 0.00 C ATOM 0 H TRP A 316 3.971 0.341 -3.222 1.00 0.00 H new ATOM 0 HA TRP A 316 3.927 3.065 -4.207 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.407 2.007 -5.858 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.724 0.900 -5.525 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.183 -1.281 -4.062 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.988 -2.533 -3.524 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.153 2.350 -5.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.842 -1.993 -3.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.590 1.954 -5.192 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.439 -0.212 -4.336 1.00 0.00 H new ATOM 164 N ALA A 317 1.444 2.227 -2.280 1.00 0.00 N ATOM 165 CA ALA A 317 0.264 2.816 -1.577 1.00 0.00 C ATOM 166 C ALA A 317 0.682 3.284 -0.178 1.00 0.00 C ATOM 167 O ALA A 317 0.372 2.657 0.819 1.00 0.00 O ATOM 168 CB ALA A 317 -0.763 1.682 -1.494 1.00 0.00 C ATOM 0 H ALA A 317 1.706 1.290 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.146 3.683 -2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.660 2.040 -0.988 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.021 1.351 -2.500 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.340 0.848 -0.935 1.00 0.00 H new ATOM 174 N ARG A 318 1.393 4.382 -0.098 1.00 0.00 N ATOM 175 CA ARG A 318 1.845 4.896 1.227 1.00 0.00 C ATOM 176 C ARG A 318 1.442 6.368 1.395 1.00 0.00 C ATOM 177 O ARG A 318 1.708 7.181 0.528 1.00 0.00 O ATOM 178 CB ARG A 318 3.373 4.760 1.202 1.00 0.00 C ATOM 179 CG ARG A 318 3.865 4.161 2.524 1.00 0.00 C ATOM 180 CD ARG A 318 3.920 2.635 2.403 1.00 0.00 C ATOM 181 NE ARG A 318 5.238 2.240 2.982 1.00 0.00 N ATOM 182 CZ ARG A 318 5.287 1.590 4.114 1.00 0.00 C ATOM 183 NH1 ARG A 318 5.164 0.288 4.125 1.00 0.00 N ATOM 184 NH2 ARG A 318 5.457 2.245 5.231 1.00 0.00 N ATOM 0 H ARG A 318 1.680 4.945 -0.899 1.00 0.00 H new ATOM 0 HA ARG A 318 1.396 4.348 2.056 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.677 4.125 0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.831 5.736 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 318 4.852 4.553 2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 318 3.198 4.448 3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 318 3.097 2.168 2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 318 3.837 2.320 1.363 1.00 0.00 H new ATOM 0 HE ARG A 318 6.101 2.478 2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 318 5.030 -0.219 3.250 1.00 0.00 H new ATOM 0 HH12 ARG A 318 5.202 -0.220 5.008 1.00 0.00 H new ATOM 0 HH21 ARG A 318 5.551 3.261 5.217 1.00 0.00 H new ATOM 0 HH22 ARG A 318 5.496 1.741 6.117 1.00 0.00 H new ATOM 198 N PRO A 319 0.831 6.670 2.518 1.00 0.00 N ATOM 199 CA PRO A 319 0.411 8.068 2.805 1.00 0.00 C ATOM 200 C PRO A 319 1.647 8.946 3.024 1.00 0.00 C ATOM 201 O PRO A 319 1.708 10.076 2.578 1.00 0.00 O ATOM 202 CB PRO A 319 -0.422 7.938 4.080 1.00 0.00 C ATOM 203 CG PRO A 319 0.063 6.681 4.728 1.00 0.00 C ATOM 204 CD PRO A 319 0.481 5.756 3.615 1.00 0.00 C ATOM 0 HA PRO A 319 -0.151 8.534 1.996 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.282 8.799 4.733 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.486 7.880 3.853 1.00 0.00 H new ATOM 0 HG2 PRO A 319 0.900 6.887 5.395 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -0.723 6.229 5.333 1.00 0.00 H new ATOM 0 HD2 PRO A 319 1.329 5.136 3.906 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.326 5.080 3.331 1.00 0.00 H new ATOM 212 N ASP A 320 2.638 8.413 3.689 1.00 0.00 N ATOM 213 CA ASP A 320 3.897 9.175 3.930 1.00 0.00 C ATOM 214 C ASP A 320 5.029 8.552 3.098 1.00 0.00 C ATOM 215 O ASP A 320 6.146 8.414 3.560 1.00 0.00 O ATOM 216 CB ASP A 320 4.174 9.027 5.430 1.00 0.00 C ATOM 217 CG ASP A 320 4.790 10.321 5.965 1.00 0.00 C ATOM 218 OD1 ASP A 320 6.002 10.448 5.902 1.00 0.00 O ATOM 219 OD2 ASP A 320 4.040 11.164 6.430 1.00 0.00 O ATOM 0 H ASP A 320 2.628 7.471 4.080 1.00 0.00 H new ATOM 0 HA ASP A 320 3.821 10.224 3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 320 3.248 8.805 5.961 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.850 8.190 5.605 1.00 0.00 H new ATOM 224 N TYR A 321 4.724 8.162 1.875 1.00 0.00 N ATOM 225 CA TYR A 321 5.743 7.524 0.978 1.00 0.00 C ATOM 226 C TYR A 321 7.117 8.184 1.136 1.00 0.00 C ATOM 227 O TYR A 321 7.287 9.365 0.897 1.00 0.00 O ATOM 228 CB TYR A 321 5.202 7.730 -0.442 1.00 0.00 C ATOM 229 CG TYR A 321 6.149 7.109 -1.444 1.00 0.00 C ATOM 230 CD1 TYR A 321 6.245 5.717 -1.549 1.00 0.00 C ATOM 231 CD2 TYR A 321 6.931 7.930 -2.267 1.00 0.00 C ATOM 232 CE1 TYR A 321 7.125 5.145 -2.475 1.00 0.00 C ATOM 233 CE2 TYR A 321 7.809 7.357 -3.194 1.00 0.00 C ATOM 234 CZ TYR A 321 7.906 5.965 -3.297 1.00 0.00 C ATOM 235 OH TYR A 321 8.772 5.400 -4.210 1.00 0.00 O ATOM 0 H TYR A 321 3.798 8.262 1.459 1.00 0.00 H new ATOM 0 HA TYR A 321 5.887 6.470 1.217 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.214 7.279 -0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.087 8.794 -0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 321 5.640 5.084 -0.916 1.00 0.00 H new ATOM 0 HD2 TYR A 321 6.856 9.004 -2.186 1.00 0.00 H new ATOM 0 HE1 TYR A 321 7.201 4.071 -2.555 1.00 0.00 H new ATOM 0 HE2 TYR A 321 8.411 7.989 -3.830 1.00 0.00 H new ATOM 0 HH TYR A 321 8.631 5.807 -5.090 1.00 0.00 H new ATOM 245 N ASN A 322 8.093 7.413 1.538 1.00 0.00 N ATOM 246 CA ASN A 322 9.471 7.961 1.723 1.00 0.00 C ATOM 247 C ASN A 322 10.120 8.232 0.359 1.00 0.00 C ATOM 248 O ASN A 322 9.722 7.657 -0.637 1.00 0.00 O ATOM 249 CB ASN A 322 10.243 6.868 2.473 1.00 0.00 C ATOM 250 CG ASN A 322 9.527 6.531 3.786 1.00 0.00 C ATOM 251 OD1 ASN A 322 9.266 7.402 4.591 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.196 5.293 4.038 1.00 0.00 N ATOM 0 H ASN A 322 7.995 6.420 1.748 1.00 0.00 H new ATOM 0 HA ASN A 322 9.467 8.904 2.270 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.322 5.975 1.852 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.259 7.204 2.679 1.00 0.00 H new ATOM 0 HD21 ASN A 322 8.719 5.060 4.909 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.414 4.559 3.364 1.00 0.00 H new ATOM 259 N PRO A 323 11.106 9.099 0.361 1.00 0.00 N ATOM 260 CA PRO A 323 11.818 9.445 -0.896 1.00 0.00 C ATOM 261 C PRO A 323 12.678 8.261 -1.366 1.00 0.00 C ATOM 262 O PRO A 323 13.582 7.840 -0.668 1.00 0.00 O ATOM 263 CB PRO A 323 12.688 10.636 -0.498 1.00 0.00 C ATOM 264 CG PRO A 323 12.880 10.497 0.977 1.00 0.00 C ATOM 265 CD PRO A 323 11.645 9.828 1.517 1.00 0.00 C ATOM 0 HA PRO A 323 11.147 9.676 -1.723 1.00 0.00 H new ATOM 0 HB2 PRO A 323 13.643 10.621 -1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 323 12.203 11.580 -0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.768 9.904 1.197 1.00 0.00 H new ATOM 0 HG3 PRO A 323 13.025 11.472 1.441 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.883 9.154 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.930 10.557 1.899 1.00 0.00 H new ATOM 273 N PRO A 324 12.360 7.757 -2.537 1.00 0.00 N ATOM 274 CA PRO A 324 13.112 6.605 -3.103 1.00 0.00 C ATOM 275 C PRO A 324 14.495 7.045 -3.604 1.00 0.00 C ATOM 276 O PRO A 324 14.905 8.176 -3.418 1.00 0.00 O ATOM 277 CB PRO A 324 12.237 6.140 -4.263 1.00 0.00 C ATOM 278 CG PRO A 324 11.439 7.340 -4.661 1.00 0.00 C ATOM 279 CD PRO A 324 11.284 8.202 -3.435 1.00 0.00 C ATOM 0 HA PRO A 324 13.297 5.820 -2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 324 12.844 5.778 -5.093 1.00 0.00 H new ATOM 0 HB3 PRO A 324 11.588 5.318 -3.961 1.00 0.00 H new ATOM 0 HG2 PRO A 324 11.943 7.890 -5.456 1.00 0.00 H new ATOM 0 HG3 PRO A 324 10.464 7.042 -5.047 1.00 0.00 H new ATOM 0 HD2 PRO A 324 11.381 9.260 -3.678 1.00 0.00 H new ATOM 0 HD3 PRO A 324 10.304 8.069 -2.977 1.00 0.00 H new ATOM 287 N LEU A 325 15.210 6.152 -4.243 1.00 0.00 N ATOM 288 CA LEU A 325 16.566 6.502 -4.764 1.00 0.00 C ATOM 289 C LEU A 325 16.654 6.187 -6.263 1.00 0.00 C ATOM 290 O LEU A 325 16.859 5.053 -6.657 1.00 0.00 O ATOM 291 CB LEU A 325 17.539 5.627 -3.962 1.00 0.00 C ATOM 292 CG LEU A 325 18.744 6.461 -3.504 1.00 0.00 C ATOM 293 CD1 LEU A 325 19.431 7.092 -4.720 1.00 0.00 C ATOM 294 CD2 LEU A 325 18.276 7.565 -2.551 1.00 0.00 C ATOM 0 H LEU A 325 14.912 5.194 -4.426 1.00 0.00 H new ATOM 0 HA LEU A 325 16.793 7.562 -4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 325 17.030 5.203 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 325 17.877 4.791 -4.574 1.00 0.00 H new ATOM 0 HG LEU A 325 19.451 5.812 -2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 325 20.285 7.683 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 325 19.772 6.306 -5.394 1.00 0.00 H new ATOM 0 HD13 LEU A 325 18.725 7.737 -5.243 1.00 0.00 H new ATOM 0 HD21 LEU A 325 19.134 8.155 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 325 17.564 8.211 -3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 325 17.797 7.116 -1.681 1.00 0.00 H new