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= -0.248 USER MOD Single : A 322 ASN : amide:sc= -0.0979 X(o=-0.098,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.815 -1.027 1.528 1.00 0.00 N ATOM 108 CA PRO A 314 2.681 -1.417 0.384 1.00 0.00 C ATOM 109 C PRO A 314 3.678 -0.303 0.038 1.00 0.00 C ATOM 110 O PRO A 314 3.630 0.782 0.585 1.00 0.00 O ATOM 111 CB PRO A 314 1.696 -1.644 -0.757 1.00 0.00 C ATOM 112 CG PRO A 314 0.498 -0.826 -0.399 1.00 0.00 C ATOM 113 CD PRO A 314 0.429 -0.785 1.105 1.00 0.00 C ATOM 0 HA PRO A 314 3.288 -2.297 0.598 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.118 -1.330 -1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.440 -2.699 -0.854 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.581 0.180 -0.809 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.408 -1.266 -0.815 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.064 0.178 1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.247 -1.546 1.495 1.00 0.00 H new ATOM 121 N ILE A 315 4.582 -0.577 -0.865 1.00 0.00 N ATOM 122 CA ILE A 315 5.607 0.450 -1.258 1.00 0.00 C ATOM 123 C ILE A 315 5.041 1.460 -2.267 1.00 0.00 C ATOM 124 O ILE A 315 5.623 2.504 -2.501 1.00 0.00 O ATOM 125 CB ILE A 315 6.752 -0.363 -1.884 1.00 0.00 C ATOM 126 CG1 ILE A 315 8.029 0.483 -1.915 1.00 0.00 C ATOM 127 CG2 ILE A 315 6.386 -0.776 -3.315 1.00 0.00 C ATOM 128 CD1 ILE A 315 8.346 0.981 -0.505 1.00 0.00 C ATOM 0 H ILE A 315 4.660 -1.470 -1.352 1.00 0.00 H new ATOM 0 HA ILE A 315 5.933 1.041 -0.402 1.00 0.00 H new ATOM 0 HB ILE A 315 6.917 -1.257 -1.283 1.00 0.00 H new ATOM 0 HG12 ILE A 315 8.860 -0.108 -2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 315 7.901 1.329 -2.591 1.00 0.00 H new ATOM 0 HG21 ILE A 315 7.204 -1.351 -3.748 1.00 0.00 H new ATOM 0 HG22 ILE A 315 5.483 -1.386 -3.298 1.00 0.00 H new ATOM 0 HG23 ILE A 315 6.210 0.115 -3.917 1.00 0.00 H new ATOM 0 HD11 ILE A 315 9.255 1.583 -0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 315 7.518 1.588 -0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 315 8.492 0.128 0.158 1.00 0.00 H new ATOM 140 N TRP A 316 3.924 1.154 -2.861 1.00 0.00 N ATOM 141 CA TRP A 316 3.312 2.081 -3.862 1.00 0.00 C ATOM 142 C TRP A 316 2.037 2.733 -3.303 1.00 0.00 C ATOM 143 O TRP A 316 1.517 3.671 -3.875 1.00 0.00 O ATOM 144 CB TRP A 316 2.988 1.198 -5.078 1.00 0.00 C ATOM 145 CG TRP A 316 2.044 0.108 -4.674 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.412 -1.125 -4.253 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.591 0.140 -4.634 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.273 -1.853 -3.958 1.00 0.00 N ATOM 149 CE2 TRP A 316 0.124 -1.115 -4.179 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.359 1.128 -4.948 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.239 -1.379 -4.038 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.729 0.866 -4.807 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.169 -0.384 -4.353 1.00 0.00 C ATOM 0 H TRP A 316 3.401 0.294 -2.697 1.00 0.00 H new ATOM 0 HA TRP A 316 3.983 2.900 -4.120 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.544 1.802 -5.870 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.905 0.767 -5.481 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.427 -1.482 -4.162 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.280 -2.815 -3.619 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.031 2.095 -5.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.573 -2.345 -3.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.450 1.633 -5.050 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.226 -0.579 -4.246 1.00 0.00 H new ATOM 164 N ALA A 317 1.535 2.248 -2.193 1.00 0.00 N ATOM 165 CA ALA A 317 0.299 2.846 -1.603 1.00 0.00 C ATOM 166 C ALA A 317 0.538 3.197 -0.128 1.00 0.00 C ATOM 167 O ALA A 317 0.052 2.532 0.769 1.00 0.00 O ATOM 168 CB ALA A 317 -0.778 1.766 -1.746 1.00 0.00 C ATOM 0 H ALA A 317 1.928 1.465 -1.671 1.00 0.00 H new ATOM 0 HA ALA A 317 0.004 3.770 -2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.718 2.133 -1.333 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.914 1.525 -2.800 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.470 0.871 -1.206 1.00 0.00 H new ATOM 174 N ARG A 318 1.286 4.242 0.127 1.00 0.00 N ATOM 175 CA ARG A 318 1.564 4.656 1.535 1.00 0.00 C ATOM 176 C ARG A 318 1.199 6.133 1.729 1.00 0.00 C ATOM 177 O ARG A 318 1.084 6.871 0.767 1.00 0.00 O ATOM 178 CB ARG A 318 3.074 4.465 1.710 1.00 0.00 C ATOM 179 CG ARG A 318 3.354 3.159 2.456 1.00 0.00 C ATOM 180 CD ARG A 318 4.842 2.816 2.329 1.00 0.00 C ATOM 181 NE ARG A 318 5.130 1.877 3.452 1.00 0.00 N ATOM 182 CZ ARG A 318 6.201 1.128 3.420 1.00 0.00 C ATOM 183 NH1 ARG A 318 7.387 1.683 3.366 1.00 0.00 N ATOM 184 NH2 ARG A 318 6.085 -0.174 3.437 1.00 0.00 N ATOM 0 H ARG A 318 1.718 4.829 -0.586 1.00 0.00 H new ATOM 0 HA ARG A 318 0.986 4.079 2.257 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.562 4.448 0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.494 5.306 2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.080 3.260 3.506 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.746 2.353 2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.058 2.354 1.366 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.459 3.712 2.398 1.00 0.00 H new ATOM 0 HE ARG A 318 4.491 1.819 4.245 1.00 0.00 H new ATOM 0 HH11 ARG A 318 7.474 2.699 3.349 1.00 0.00 H new ATOM 0 HH12 ARG A 318 8.223 1.099 3.341 1.00 0.00 H new ATOM 0 HH21 ARG A 318 5.160 -0.603 3.475 1.00 0.00 H new ATOM 0 HH22 ARG A 318 6.919 -0.761 3.412 1.00 0.00 H new ATOM 198 N PRO A 319 1.057 6.528 2.972 1.00 0.00 N ATOM 199 CA PRO A 319 0.735 7.946 3.290 1.00 0.00 C ATOM 200 C PRO A 319 1.932 8.832 2.927 1.00 0.00 C ATOM 201 O PRO A 319 1.782 9.927 2.419 1.00 0.00 O ATOM 202 CB PRO A 319 0.482 7.928 4.796 1.00 0.00 C ATOM 203 CG PRO A 319 1.228 6.731 5.293 1.00 0.00 C ATOM 204 CD PRO A 319 1.186 5.712 4.188 1.00 0.00 C ATOM 0 HA PRO A 319 -0.119 8.343 2.740 1.00 0.00 H new ATOM 0 HB2 PRO A 319 0.841 8.842 5.269 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -0.582 7.851 5.018 1.00 0.00 H new ATOM 0 HG2 PRO A 319 2.257 6.991 5.542 1.00 0.00 H new ATOM 0 HG3 PRO A 319 0.770 6.338 6.201 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.090 5.104 4.169 1.00 0.00 H new ATOM 0 HD3 PRO A 319 0.345 5.029 4.304 1.00 0.00 H new ATOM 212 N ASP A 320 3.117 8.335 3.163 1.00 0.00 N ATOM 213 CA ASP A 320 4.356 9.091 2.819 1.00 0.00 C ATOM 214 C ASP A 320 5.041 8.404 1.626 1.00 0.00 C ATOM 215 O ASP A 320 6.247 8.244 1.600 1.00 0.00 O ATOM 216 CB ASP A 320 5.228 9.017 4.078 1.00 0.00 C ATOM 217 CG ASP A 320 6.128 10.252 4.153 1.00 0.00 C ATOM 218 OD1 ASP A 320 5.692 11.247 4.711 1.00 0.00 O ATOM 219 OD2 ASP A 320 7.238 10.184 3.651 1.00 0.00 O ATOM 0 H ASP A 320 3.281 7.422 3.587 1.00 0.00 H new ATOM 0 HA ASP A 320 4.166 10.126 2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 320 4.598 8.959 4.966 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.836 8.112 4.059 1.00 0.00 H new ATOM 224 N TYR A 321 4.259 7.977 0.655 1.00 0.00 N ATOM 225 CA TYR A 321 4.812 7.273 -0.549 1.00 0.00 C ATOM 226 C TYR A 321 6.145 7.885 -0.997 1.00 0.00 C ATOM 227 O TYR A 321 6.228 9.054 -1.326 1.00 0.00 O ATOM 228 CB TYR A 321 3.745 7.455 -1.637 1.00 0.00 C ATOM 229 CG TYR A 321 4.238 6.877 -2.945 1.00 0.00 C ATOM 230 CD1 TYR A 321 4.687 5.552 -3.004 1.00 0.00 C ATOM 231 CD2 TYR A 321 4.246 7.668 -4.100 1.00 0.00 C ATOM 232 CE1 TYR A 321 5.142 5.021 -4.215 1.00 0.00 C ATOM 233 CE2 TYR A 321 4.701 7.136 -5.311 1.00 0.00 C ATOM 234 CZ TYR A 321 5.148 5.811 -5.368 1.00 0.00 C ATOM 235 OH TYR A 321 5.595 5.284 -6.561 1.00 0.00 O ATOM 0 H TYR A 321 3.245 8.090 0.649 1.00 0.00 H new ATOM 0 HA TYR A 321 5.019 6.224 -0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 321 2.820 6.962 -1.337 1.00 0.00 H new ATOM 0 HB3 TYR A 321 3.516 8.514 -1.761 1.00 0.00 H new ATOM 0 HD1 TYR A 321 4.682 4.940 -2.114 1.00 0.00 H new ATOM 0 HD2 TYR A 321 3.900 8.690 -4.056 1.00 0.00 H new ATOM 0 HE1 TYR A 321 5.489 3.999 -4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 321 4.707 7.747 -6.201 1.00 0.00 H new ATOM 0 HH TYR A 321 4.936 5.461 -7.264 1.00 0.00 H new ATOM 245 N ASN A 322 7.185 7.089 -1.007 1.00 0.00 N ATOM 246 CA ASN A 322 8.529 7.596 -1.429 1.00 0.00 C ATOM 247 C ASN A 322 8.502 8.028 -2.905 1.00 0.00 C ATOM 248 O ASN A 322 7.699 7.540 -3.677 1.00 0.00 O ATOM 249 CB ASN A 322 9.492 6.416 -1.225 1.00 0.00 C ATOM 250 CG ASN A 322 9.187 5.301 -2.235 1.00 0.00 C ATOM 251 OD1 ASN A 322 9.653 5.337 -3.356 1.00 0.00 O ATOM 252 ND2 ASN A 322 8.423 4.303 -1.883 1.00 0.00 N ATOM 0 H ASN A 322 7.162 6.105 -0.740 1.00 0.00 H new ATOM 0 HA ASN A 322 8.834 8.469 -0.853 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.522 6.753 -1.344 1.00 0.00 H new ATOM 0 HB3 ASN A 322 9.398 6.032 -0.209 1.00 0.00 H new ATOM 0 HD21 ASN A 322 8.219 3.557 -2.548 1.00 0.00 H new ATOM 0 HD22 ASN A 322 8.030 4.269 -0.943 1.00 0.00 H new ATOM 259 N PRO A 323 9.389 8.936 -3.245 1.00 0.00 N ATOM 260 CA PRO A 323 9.469 9.437 -4.641 1.00 0.00 C ATOM 261 C PRO A 323 10.102 8.377 -5.558 1.00 0.00 C ATOM 262 O PRO A 323 11.255 8.022 -5.386 1.00 0.00 O ATOM 263 CB PRO A 323 10.365 10.668 -4.530 1.00 0.00 C ATOM 264 CG PRO A 323 11.196 10.436 -3.306 1.00 0.00 C ATOM 265 CD PRO A 323 10.386 9.574 -2.373 1.00 0.00 C ATOM 0 HA PRO A 323 8.494 9.664 -5.071 1.00 0.00 H new ATOM 0 HB2 PRO A 323 10.990 10.782 -5.415 1.00 0.00 H new ATOM 0 HB3 PRO A 323 9.774 11.579 -4.438 1.00 0.00 H new ATOM 0 HG2 PRO A 323 12.134 9.946 -3.565 1.00 0.00 H new ATOM 0 HG3 PRO A 323 11.452 11.383 -2.830 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.010 8.833 -1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 323 9.910 10.169 -1.593 1.00 0.00 H new ATOM 273 N PRO A 324 9.322 7.901 -6.504 1.00 0.00 N ATOM 274 CA PRO A 324 9.815 6.869 -7.452 1.00 0.00 C ATOM 275 C PRO A 324 10.751 7.485 -8.502 1.00 0.00 C ATOM 276 O PRO A 324 11.019 8.673 -8.494 1.00 0.00 O ATOM 277 CB PRO A 324 8.542 6.346 -8.109 1.00 0.00 C ATOM 278 CG PRO A 324 7.549 7.457 -7.986 1.00 0.00 C ATOM 279 CD PRO A 324 7.925 8.271 -6.774 1.00 0.00 C ATOM 0 HA PRO A 324 10.393 6.088 -6.958 1.00 0.00 H new ATOM 0 HB2 PRO A 324 8.716 6.088 -9.154 1.00 0.00 H new ATOM 0 HB3 PRO A 324 8.186 5.443 -7.613 1.00 0.00 H new ATOM 0 HG2 PRO A 324 7.556 8.078 -8.882 1.00 0.00 H new ATOM 0 HG3 PRO A 324 6.540 7.059 -7.882 1.00 0.00 H new ATOM 0 HD2 PRO A 324 7.827 9.339 -6.967 1.00 0.00 H new ATOM 0 HD3 PRO A 324 7.282 8.040 -5.925 1.00 0.00 H new ATOM 287 N LEU A 325 11.244 6.677 -9.405 1.00 0.00 N ATOM 288 CA LEU A 325 12.165 7.194 -10.464 1.00 0.00 C ATOM 289 C LEU A 325 11.705 6.718 -11.846 1.00 0.00 C ATOM 290 O LEU A 325 11.276 5.591 -12.010 1.00 0.00 O ATOM 291 CB LEU A 325 13.538 6.607 -10.124 1.00 0.00 C ATOM 292 CG LEU A 325 14.202 7.448 -9.029 1.00 0.00 C ATOM 293 CD1 LEU A 325 14.196 6.672 -7.710 1.00 0.00 C ATOM 294 CD2 LEU A 325 15.646 7.759 -9.429 1.00 0.00 C ATOM 0 H LEU A 325 11.048 5.677 -9.455 1.00 0.00 H new ATOM 0 HA LEU A 325 12.185 8.283 -10.494 1.00 0.00 H new ATOM 0 HB2 LEU A 325 13.430 5.575 -9.789 1.00 0.00 H new ATOM 0 HB3 LEU A 325 14.167 6.589 -11.014 1.00 0.00 H new ATOM 0 HG LEU A 325 13.649 8.379 -8.904 1.00 0.00 H new ATOM 0 HD11 LEU A 325 14.669 7.272 -6.933 1.00 0.00 H new ATOM 0 HD12 LEU A 325 13.168 6.451 -7.423 1.00 0.00 H new ATOM 0 HD13 LEU A 325 14.747 5.740 -7.834 1.00 0.00 H new ATOM 0 HD21 LEU A 325 16.119 8.357 -8.650 1.00 0.00 H new ATOM 0 HD22 LEU A 325 16.197 6.827 -9.555 1.00 0.00 H new ATOM 0 HD23 LEU A 325 15.652 8.314 -10.367 1.00 0.00 H new