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 -65:sc= 0.33 USER MOD Single : A 322 ASN : amide:sc= -0.0243 X(o=-0.024,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.945 -2.279 1.184 1.00 0.00 N ATOM 108 CA PRO A 314 2.964 -2.192 0.101 1.00 0.00 C ATOM 109 C PRO A 314 3.695 -0.842 0.136 1.00 0.00 C ATOM 110 O PRO A 314 3.524 -0.053 1.047 1.00 0.00 O ATOM 111 CB PRO A 314 2.142 -2.338 -1.177 1.00 0.00 C ATOM 112 CG PRO A 314 0.763 -1.895 -0.807 1.00 0.00 C ATOM 113 CD PRO A 314 0.575 -2.209 0.655 1.00 0.00 C ATOM 0 HA PRO A 314 3.743 -2.949 0.192 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.551 -1.725 -1.980 1.00 0.00 H new ATOM 0 HB3 PRO A 314 2.143 -3.369 -1.531 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.639 -0.828 -0.991 1.00 0.00 H new ATOM 0 HG3 PRO A 314 0.017 -2.412 -1.411 1.00 0.00 H new ATOM 0 HD2 PRO A 314 -0.008 -1.437 1.157 1.00 0.00 H new ATOM 0 HD3 PRO A 314 0.044 -3.151 0.796 1.00 0.00 H new ATOM 121 N ILE A 315 4.516 -0.580 -0.852 1.00 0.00 N ATOM 122 CA ILE A 315 5.270 0.715 -0.883 1.00 0.00 C ATOM 123 C ILE A 315 4.512 1.751 -1.715 1.00 0.00 C ATOM 124 O ILE A 315 4.412 2.903 -1.340 1.00 0.00 O ATOM 125 CB ILE A 315 6.624 0.400 -1.538 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.246 -0.848 -0.898 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.573 1.587 -1.348 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.488 -1.903 -1.979 1.00 0.00 C ATOM 0 H ILE A 315 4.697 -1.205 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 315 5.394 1.128 0.118 1.00 0.00 H new ATOM 0 HB ILE A 315 6.466 0.217 -2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 315 8.185 -0.590 -0.409 1.00 0.00 H new ATOM 0 HG13 ILE A 315 6.584 -1.245 -0.128 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.533 1.363 -1.813 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.143 2.474 -1.813 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.719 1.769 -0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.930 -2.791 -1.528 1.00 0.00 H new ATOM 0 HD12 ILE A 315 6.540 -2.167 -2.448 1.00 0.00 H new ATOM 0 HD13 ILE A 315 8.166 -1.503 -2.732 1.00 0.00 H new ATOM 140 N TRP A 316 3.988 1.345 -2.844 1.00 0.00 N ATOM 141 CA TRP A 316 3.239 2.297 -3.727 1.00 0.00 C ATOM 142 C TRP A 316 1.996 2.862 -3.025 1.00 0.00 C ATOM 143 O TRP A 316 1.504 3.914 -3.386 1.00 0.00 O ATOM 144 CB TRP A 316 2.843 1.484 -4.974 1.00 0.00 C ATOM 145 CG TRP A 316 1.839 0.426 -4.619 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.131 -0.873 -4.378 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.393 0.555 -4.471 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.959 -1.548 -4.087 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.139 -0.712 -4.132 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.499 1.635 -4.595 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.505 -0.900 -3.923 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.875 1.450 -4.385 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.377 0.185 -4.050 1.00 0.00 C ATOM 0 H TRP A 316 4.046 0.389 -3.196 1.00 0.00 H new ATOM 0 HA TRP A 316 3.854 3.159 -3.984 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.426 2.149 -5.731 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.729 1.021 -5.409 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.118 -1.311 -4.408 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.912 -2.543 -3.866 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.123 2.614 -4.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.886 -1.877 -3.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.550 2.287 -4.482 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.436 0.049 -3.890 1.00 0.00 H new ATOM 164 N ALA A 317 1.482 2.180 -2.031 1.00 0.00 N ATOM 165 CA ALA A 317 0.273 2.700 -1.323 1.00 0.00 C ATOM 166 C ALA A 317 0.677 3.385 -0.010 1.00 0.00 C ATOM 167 O ALA A 317 0.393 2.903 1.070 1.00 0.00 O ATOM 168 CB ALA A 317 -0.589 1.464 -1.053 1.00 0.00 C ATOM 0 H ALA A 317 1.844 1.293 -1.682 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.263 3.446 -1.910 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.500 1.762 -0.533 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.850 0.989 -1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.032 0.760 -0.434 1.00 0.00 H new ATOM 174 N ARG A 318 1.331 4.519 -0.102 1.00 0.00 N ATOM 175 CA ARG A 318 1.746 5.257 1.128 1.00 0.00 C ATOM 176 C ARG A 318 1.465 6.758 0.965 1.00 0.00 C ATOM 177 O ARG A 318 1.164 7.216 -0.123 1.00 0.00 O ATOM 178 CB ARG A 318 3.246 4.998 1.272 1.00 0.00 C ATOM 179 CG ARG A 318 3.509 4.181 2.539 1.00 0.00 C ATOM 180 CD ARG A 318 3.924 2.758 2.154 1.00 0.00 C ATOM 181 NE ARG A 318 5.365 2.865 1.787 1.00 0.00 N ATOM 182 CZ ARG A 318 6.285 2.733 2.706 1.00 0.00 C ATOM 183 NH1 ARG A 318 6.609 1.542 3.141 1.00 0.00 N ATOM 184 NH2 ARG A 318 6.874 3.791 3.194 1.00 0.00 N ATOM 0 H ARG A 318 1.595 4.965 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 318 1.197 4.926 2.010 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.618 4.462 0.399 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.785 5.944 1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 318 4.293 4.652 3.132 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.613 4.154 3.160 1.00 0.00 H new ATOM 0 HD2 ARG A 318 3.778 2.066 2.983 1.00 0.00 H new ATOM 0 HD3 ARG A 318 3.330 2.385 1.319 1.00 0.00 H new ATOM 0 HE ARG A 318 5.633 3.041 0.819 1.00 0.00 H new ATOM 0 HH11 ARG A 318 6.144 0.717 2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 318 7.327 1.439 3.858 1.00 0.00 H new ATOM 0 HH21 ARG A 318 6.616 4.719 2.858 1.00 0.00 H new ATOM 0 HH22 ARG A 318 7.592 3.690 3.911 1.00 0.00 H new ATOM 198 N PRO A 319 1.573 7.477 2.056 1.00 0.00 N ATOM 199 CA PRO A 319 1.327 8.942 2.035 1.00 0.00 C ATOM 200 C PRO A 319 2.494 9.706 1.384 1.00 0.00 C ATOM 201 O PRO A 319 2.319 10.370 0.380 1.00 0.00 O ATOM 202 CB PRO A 319 1.184 9.300 3.513 1.00 0.00 C ATOM 203 CG PRO A 319 1.929 8.235 4.256 1.00 0.00 C ATOM 204 CD PRO A 319 1.925 6.996 3.400 1.00 0.00 C ATOM 0 HA PRO A 319 0.451 9.212 1.445 1.00 0.00 H new ATOM 0 HB2 PRO A 319 1.599 10.286 3.720 1.00 0.00 H new ATOM 0 HB3 PRO A 319 0.136 9.326 3.811 1.00 0.00 H new ATOM 0 HG2 PRO A 319 2.950 8.555 4.462 1.00 0.00 H new ATOM 0 HG3 PRO A 319 1.457 8.037 5.218 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.900 6.508 3.404 1.00 0.00 H new ATOM 0 HD3 PRO A 319 1.201 6.266 3.762 1.00 0.00 H new ATOM 212 N ASP A 320 3.673 9.629 1.949 1.00 0.00 N ATOM 213 CA ASP A 320 4.841 10.367 1.368 1.00 0.00 C ATOM 214 C ASP A 320 6.032 9.423 1.127 1.00 0.00 C ATOM 215 O ASP A 320 7.174 9.782 1.351 1.00 0.00 O ATOM 216 CB ASP A 320 5.193 11.428 2.419 1.00 0.00 C ATOM 217 CG ASP A 320 5.174 12.814 1.774 1.00 0.00 C ATOM 218 OD1 ASP A 320 6.164 13.171 1.155 1.00 0.00 O ATOM 219 OD2 ASP A 320 4.172 13.495 1.908 1.00 0.00 O ATOM 0 H ASP A 320 3.879 9.087 2.788 1.00 0.00 H new ATOM 0 HA ASP A 320 4.604 10.806 0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 320 4.480 11.389 3.243 1.00 0.00 H new ATOM 0 HB3 ASP A 320 6.178 11.225 2.840 1.00 0.00 H new ATOM 224 N TYR A 321 5.772 8.221 0.674 1.00 0.00 N ATOM 225 CA TYR A 321 6.882 7.250 0.418 1.00 0.00 C ATOM 226 C TYR A 321 7.696 7.656 -0.825 1.00 0.00 C ATOM 227 O TYR A 321 7.361 8.596 -1.522 1.00 0.00 O ATOM 228 CB TYR A 321 6.201 5.881 0.230 1.00 0.00 C ATOM 229 CG TYR A 321 5.490 5.797 -1.107 1.00 0.00 C ATOM 230 CD1 TYR A 321 4.227 6.383 -1.280 1.00 0.00 C ATOM 231 CD2 TYR A 321 6.090 5.116 -2.169 1.00 0.00 C ATOM 232 CE1 TYR A 321 3.574 6.291 -2.513 1.00 0.00 C ATOM 233 CE2 TYR A 321 5.436 5.023 -3.402 1.00 0.00 C ATOM 234 CZ TYR A 321 4.178 5.610 -3.575 1.00 0.00 C ATOM 235 OH TYR A 321 3.534 5.514 -4.791 1.00 0.00 O ATOM 0 H TYR A 321 4.837 7.869 0.470 1.00 0.00 H new ATOM 0 HA TYR A 321 7.595 7.224 1.242 1.00 0.00 H new ATOM 0 HB2 TYR A 321 6.947 5.089 0.298 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.486 5.715 1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 321 3.758 6.906 -0.459 1.00 0.00 H new ATOM 0 HD2 TYR A 321 7.060 4.661 -2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 321 2.603 6.746 -2.645 1.00 0.00 H new ATOM 0 HE2 TYR A 321 5.903 4.497 -4.222 1.00 0.00 H new ATOM 0 HH TYR A 321 2.717 4.983 -4.687 1.00 0.00 H new ATOM 245 N ASN A 322 8.776 6.958 -1.084 1.00 0.00 N ATOM 246 CA ASN A 322 9.646 7.295 -2.262 1.00 0.00 C ATOM 247 C ASN A 322 8.877 7.147 -3.587 1.00 0.00 C ATOM 248 O ASN A 322 8.005 6.313 -3.705 1.00 0.00 O ATOM 249 CB ASN A 322 10.828 6.309 -2.189 1.00 0.00 C ATOM 250 CG ASN A 322 10.500 5.011 -2.941 1.00 0.00 C ATOM 251 OD1 ASN A 322 10.781 4.892 -4.116 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.918 4.026 -2.311 1.00 0.00 N ATOM 0 H ASN A 322 9.096 6.165 -0.529 1.00 0.00 H new ATOM 0 HA ASN A 322 9.982 8.331 -2.230 1.00 0.00 H new ATOM 0 HB2 ASN A 322 11.718 6.769 -2.618 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.056 6.084 -1.147 1.00 0.00 H new ATOM 0 HD21 ASN A 322 9.701 3.161 -2.806 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.680 4.122 -1.324 1.00 0.00 H new ATOM 259 N PRO A 323 9.235 7.969 -4.548 1.00 0.00 N ATOM 260 CA PRO A 323 8.570 7.929 -5.878 1.00 0.00 C ATOM 261 C PRO A 323 8.964 6.651 -6.639 1.00 0.00 C ATOM 262 O PRO A 323 10.118 6.465 -6.980 1.00 0.00 O ATOM 263 CB PRO A 323 9.101 9.176 -6.583 1.00 0.00 C ATOM 264 CG PRO A 323 10.406 9.470 -5.915 1.00 0.00 C ATOM 265 CD PRO A 323 10.282 8.999 -4.489 1.00 0.00 C ATOM 0 HA PRO A 323 7.482 7.916 -5.814 1.00 0.00 H new ATOM 0 HB2 PRO A 323 9.235 9.000 -7.650 1.00 0.00 H new ATOM 0 HB3 PRO A 323 8.409 10.012 -6.482 1.00 0.00 H new ATOM 0 HG2 PRO A 323 11.224 8.957 -6.422 1.00 0.00 H new ATOM 0 HG3 PRO A 323 10.627 10.537 -5.952 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.223 8.592 -4.119 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.003 9.814 -3.821 1.00 0.00 H new ATOM 273 N PRO A 324 7.985 5.807 -6.877 1.00 0.00 N ATOM 274 CA PRO A 324 8.234 4.534 -7.600 1.00 0.00 C ATOM 275 C PRO A 324 8.382 4.781 -9.108 1.00 0.00 C ATOM 276 O PRO A 324 8.439 5.911 -9.559 1.00 0.00 O ATOM 277 CB PRO A 324 6.987 3.705 -7.306 1.00 0.00 C ATOM 278 CG PRO A 324 5.909 4.700 -7.009 1.00 0.00 C ATOM 279 CD PRO A 324 6.572 5.955 -6.499 1.00 0.00 C ATOM 0 HA PRO A 324 9.155 4.042 -7.286 1.00 0.00 H new ATOM 0 HB2 PRO A 324 6.721 3.080 -8.158 1.00 0.00 H new ATOM 0 HB3 PRO A 324 7.150 3.037 -6.460 1.00 0.00 H new ATOM 0 HG2 PRO A 324 5.327 4.912 -7.906 1.00 0.00 H new ATOM 0 HG3 PRO A 324 5.217 4.304 -6.266 1.00 0.00 H new ATOM 0 HD2 PRO A 324 6.133 6.846 -6.948 1.00 0.00 H new ATOM 0 HD3 PRO A 324 6.458 6.053 -5.419 1.00 0.00 H new ATOM 287 N LEU A 325 8.439 3.723 -9.885 1.00 0.00 N ATOM 288 CA LEU A 325 8.581 3.861 -11.371 1.00 0.00 C ATOM 289 C LEU A 325 9.810 4.716 -11.720 1.00 0.00 C ATOM 290 O LEU A 325 9.716 5.700 -12.431 1.00 0.00 O ATOM 291 CB LEU A 325 7.285 4.537 -11.843 1.00 0.00 C ATOM 292 CG LEU A 325 6.781 3.856 -13.119 1.00 0.00 C ATOM 293 CD1 LEU A 325 5.386 4.382 -13.461 1.00 0.00 C ATOM 294 CD2 LEU A 325 7.735 4.161 -14.278 1.00 0.00 C ATOM 0 H LEU A 325 8.393 2.761 -9.549 1.00 0.00 H new ATOM 0 HA LEU A 325 8.729 2.897 -11.858 1.00 0.00 H new ATOM 0 HB2 LEU A 325 6.526 4.475 -11.063 1.00 0.00 H new ATOM 0 HB3 LEU A 325 7.464 5.596 -12.031 1.00 0.00 H new ATOM 0 HG LEU A 325 6.738 2.779 -12.959 1.00 0.00 H new ATOM 0 HD11 LEU A 325 5.027 3.898 -14.369 1.00 0.00 H new ATOM 0 HD12 LEU A 325 4.704 4.164 -12.639 1.00 0.00 H new ATOM 0 HD13 LEU A 325 5.432 5.460 -13.619 1.00 0.00 H new ATOM 0 HD21 LEU A 325 7.374 3.675 -15.184 1.00 0.00 H new ATOM 0 HD22 LEU A 325 7.781 5.238 -14.438 1.00 0.00 H new ATOM 0 HD23 LEU A 325 8.730 3.787 -14.038 1.00 0.00 H new