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= -0.0268 X(o=-0.027,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.720 -1.190 1.295 1.00 0.00 N ATOM 108 CA PRO A 314 2.784 -1.599 0.339 1.00 0.00 C ATOM 109 C PRO A 314 3.748 -0.435 0.078 1.00 0.00 C ATOM 110 O PRO A 314 3.690 0.585 0.734 1.00 0.00 O ATOM 111 CB PRO A 314 2.011 -1.966 -0.923 1.00 0.00 C ATOM 112 CG PRO A 314 0.729 -1.198 -0.838 1.00 0.00 C ATOM 113 CD PRO A 314 0.431 -0.975 0.624 1.00 0.00 C ATOM 0 HA PRO A 314 3.399 -2.420 0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.571 -1.699 -1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.824 -3.039 -0.972 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.817 -0.246 -1.361 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.081 -1.750 -1.315 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.052 0.031 0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.327 -1.670 0.986 1.00 0.00 H new ATOM 121 N ILE A 315 4.635 -0.577 -0.875 1.00 0.00 N ATOM 122 CA ILE A 315 5.601 0.534 -1.170 1.00 0.00 C ATOM 123 C ILE A 315 5.028 1.489 -2.229 1.00 0.00 C ATOM 124 O ILE A 315 5.609 2.518 -2.525 1.00 0.00 O ATOM 125 CB ILE A 315 6.880 -0.141 -1.688 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.213 -1.381 -0.840 1.00 0.00 C ATOM 127 CG2 ILE A 315 8.044 0.851 -1.606 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.371 -0.985 0.631 1.00 0.00 C ATOM 0 H ILE A 315 4.735 -1.407 -1.460 1.00 0.00 H new ATOM 0 HA ILE A 315 5.798 1.132 -0.280 1.00 0.00 H new ATOM 0 HB ILE A 315 6.722 -0.450 -2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.422 -2.124 -0.942 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.132 -1.842 -1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.954 0.376 -1.973 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.820 1.726 -2.217 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.188 1.159 -0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.607 -1.870 1.223 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.178 -0.258 0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.441 -0.545 0.991 1.00 0.00 H new ATOM 140 N TRP A 316 3.891 1.163 -2.787 1.00 0.00 N ATOM 141 CA TRP A 316 3.270 2.054 -3.815 1.00 0.00 C ATOM 142 C TRP A 316 1.987 2.700 -3.264 1.00 0.00 C ATOM 143 O TRP A 316 1.443 3.611 -3.859 1.00 0.00 O ATOM 144 CB TRP A 316 2.961 1.143 -5.014 1.00 0.00 C ATOM 145 CG TRP A 316 1.949 0.107 -4.631 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.238 -1.145 -4.206 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.496 0.215 -4.630 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.055 -1.810 -3.942 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.047 -1.015 -4.190 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.393 1.251 -4.967 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.425 -1.209 -4.084 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.780 1.059 -4.862 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.294 -0.168 -4.423 1.00 0.00 C ATOM 0 H TRP A 316 3.364 0.316 -2.575 1.00 0.00 H new ATOM 0 HA TRP A 316 3.931 2.873 -4.098 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.585 1.739 -5.845 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.875 0.659 -5.357 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.230 -1.557 -4.092 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.002 -2.771 -3.605 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.007 2.200 -5.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.817 -2.156 -3.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.454 1.862 -5.121 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.362 -0.310 -4.346 1.00 0.00 H new ATOM 164 N ALA A 317 1.506 2.244 -2.130 1.00 0.00 N ATOM 165 CA ALA A 317 0.269 2.836 -1.540 1.00 0.00 C ATOM 166 C ALA A 317 0.536 3.259 -0.089 1.00 0.00 C ATOM 167 O ALA A 317 0.072 2.638 0.850 1.00 0.00 O ATOM 168 CB ALA A 317 -0.780 1.718 -1.603 1.00 0.00 C ATOM 0 H ALA A 317 1.921 1.485 -1.589 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.065 3.726 -2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.721 2.078 -1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.933 1.421 -2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.432 0.860 -1.027 1.00 0.00 H new ATOM 174 N ARG A 318 1.287 4.318 0.097 1.00 0.00 N ATOM 175 CA ARG A 318 1.594 4.797 1.478 1.00 0.00 C ATOM 176 C ARG A 318 1.242 6.282 1.613 1.00 0.00 C ATOM 177 O ARG A 318 1.552 7.071 0.738 1.00 0.00 O ATOM 178 CB ARG A 318 3.105 4.606 1.651 1.00 0.00 C ATOM 179 CG ARG A 318 3.437 3.115 1.727 1.00 0.00 C ATOM 180 CD ARG A 318 3.165 2.593 3.143 1.00 0.00 C ATOM 181 NE ARG A 318 4.511 2.397 3.755 1.00 0.00 N ATOM 182 CZ ARG A 318 4.865 1.218 4.191 1.00 0.00 C ATOM 183 NH1 ARG A 318 5.389 0.349 3.368 1.00 0.00 N ATOM 184 NH2 ARG A 318 4.688 0.907 5.448 1.00 0.00 N ATOM 0 H ARG A 318 1.701 4.872 -0.653 1.00 0.00 H new ATOM 0 HA ARG A 318 1.022 4.253 2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.636 5.063 0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.442 5.109 2.557 1.00 0.00 H new ATOM 0 HG2 ARG A 318 2.837 2.562 1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 318 4.482 2.952 1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 318 2.572 3.304 3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 318 2.605 1.658 3.117 1.00 0.00 H new ATOM 0 HE ARG A 318 5.155 3.184 3.833 1.00 0.00 H new ATOM 0 HH11 ARG A 318 5.521 0.592 2.386 1.00 0.00 H new ATOM 0 HH12 ARG A 318 5.666 -0.572 3.707 1.00 0.00 H new ATOM 0 HH21 ARG A 318 4.274 1.585 6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 318 4.964 -0.014 5.789 1.00 0.00 H new ATOM 198 N PRO A 319 0.624 6.622 2.718 1.00 0.00 N ATOM 199 CA PRO A 319 0.250 8.037 2.978 1.00 0.00 C ATOM 200 C PRO A 319 1.508 8.873 3.252 1.00 0.00 C ATOM 201 O PRO A 319 1.616 10.009 2.831 1.00 0.00 O ATOM 202 CB PRO A 319 -0.638 7.953 4.217 1.00 0.00 C ATOM 203 CG PRO A 319 -0.229 6.685 4.897 1.00 0.00 C ATOM 204 CD PRO A 319 0.217 5.736 3.818 1.00 0.00 C ATOM 0 HA PRO A 319 -0.255 8.514 2.138 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.492 8.815 4.867 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.694 7.934 3.946 1.00 0.00 H new ATOM 0 HG2 PRO A 319 0.578 6.870 5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -1.061 6.264 5.462 1.00 0.00 H new ATOM 0 HD2 PRO A 319 1.043 5.109 4.153 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.589 5.067 3.516 1.00 0.00 H new ATOM 212 N ASP A 320 2.458 8.301 3.943 1.00 0.00 N ATOM 213 CA ASP A 320 3.729 9.025 4.252 1.00 0.00 C ATOM 214 C ASP A 320 4.899 8.358 3.512 1.00 0.00 C ATOM 215 O ASP A 320 5.979 8.201 4.054 1.00 0.00 O ATOM 216 CB ASP A 320 3.902 8.897 5.771 1.00 0.00 C ATOM 217 CG ASP A 320 2.847 9.746 6.485 1.00 0.00 C ATOM 218 OD1 ASP A 320 3.102 10.920 6.696 1.00 0.00 O ATOM 219 OD2 ASP A 320 1.802 9.206 6.811 1.00 0.00 O ATOM 0 H ASP A 320 2.408 7.351 4.312 1.00 0.00 H new ATOM 0 HA ASP A 320 3.704 10.068 3.938 1.00 0.00 H new ATOM 0 HB2 ASP A 320 3.806 7.853 6.071 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.901 9.222 6.061 1.00 0.00 H new ATOM 224 N TYR A 321 4.680 7.954 2.279 1.00 0.00 N ATOM 225 CA TYR A 321 5.756 7.280 1.483 1.00 0.00 C ATOM 226 C TYR A 321 7.080 8.049 1.587 1.00 0.00 C ATOM 227 O TYR A 321 7.148 9.237 1.329 1.00 0.00 O ATOM 228 CB TYR A 321 5.244 7.277 0.038 1.00 0.00 C ATOM 229 CG TYR A 321 6.261 6.614 -0.866 1.00 0.00 C ATOM 230 CD1 TYR A 321 6.746 5.336 -0.559 1.00 0.00 C ATOM 231 CD2 TYR A 321 6.717 7.278 -2.012 1.00 0.00 C ATOM 232 CE1 TYR A 321 7.687 4.726 -1.396 1.00 0.00 C ATOM 233 CE2 TYR A 321 7.657 6.666 -2.848 1.00 0.00 C ATOM 234 CZ TYR A 321 8.142 5.390 -2.540 1.00 0.00 C ATOM 235 OH TYR A 321 9.069 4.786 -3.366 1.00 0.00 O ATOM 0 H TYR A 321 3.793 8.065 1.788 1.00 0.00 H new ATOM 0 HA TYR A 321 5.957 6.273 1.848 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.293 6.747 -0.019 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.060 8.299 -0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.394 4.822 0.323 1.00 0.00 H new ATOM 0 HD2 TYR A 321 6.343 8.263 -2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 321 8.062 3.742 -1.158 1.00 0.00 H new ATOM 0 HE2 TYR A 321 8.008 7.178 -3.731 1.00 0.00 H new ATOM 0 HH TYR A 321 8.936 5.094 -4.287 1.00 0.00 H new ATOM 245 N ASN A 322 8.127 7.366 1.966 1.00 0.00 N ATOM 246 CA ASN A 322 9.461 8.027 2.098 1.00 0.00 C ATOM 247 C ASN A 322 10.065 8.276 0.711 1.00 0.00 C ATOM 248 O ASN A 322 9.704 7.615 -0.245 1.00 0.00 O ATOM 249 CB ASN A 322 10.329 7.036 2.886 1.00 0.00 C ATOM 250 CG ASN A 322 9.650 6.688 4.215 1.00 0.00 C ATOM 251 OD1 ASN A 322 9.584 7.507 5.109 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.137 5.498 4.384 1.00 0.00 N ATOM 0 H ASN A 322 8.117 6.371 2.192 1.00 0.00 H new ATOM 0 HA ASN A 322 9.391 8.993 2.599 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.485 6.130 2.300 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.312 7.469 3.072 1.00 0.00 H new ATOM 0 HD21 ASN A 322 8.682 5.259 5.265 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.191 4.808 3.635 1.00 0.00 H new ATOM 259 N PRO A 323 10.970 9.225 0.645 1.00 0.00 N ATOM 260 CA PRO A 323 11.631 9.557 -0.643 1.00 0.00 C ATOM 261 C PRO A 323 12.603 8.436 -1.046 1.00 0.00 C ATOM 262 O PRO A 323 13.571 8.183 -0.353 1.00 0.00 O ATOM 263 CB PRO A 323 12.380 10.853 -0.337 1.00 0.00 C ATOM 264 CG PRO A 323 12.605 10.829 1.141 1.00 0.00 C ATOM 265 CD PRO A 323 11.458 10.066 1.747 1.00 0.00 C ATOM 0 HA PRO A 323 10.933 9.665 -1.473 1.00 0.00 H new ATOM 0 HB2 PRO A 323 13.324 10.901 -0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 323 11.797 11.725 -0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.555 10.351 1.379 1.00 0.00 H new ATOM 0 HG3 PRO A 323 12.649 11.842 1.541 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.783 9.464 2.595 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.680 10.737 2.112 1.00 0.00 H new ATOM 273 N PRO A 324 12.306 7.794 -2.154 1.00 0.00 N ATOM 274 CA PRO A 324 13.166 6.686 -2.646 1.00 0.00 C ATOM 275 C PRO A 324 14.484 7.224 -3.218 1.00 0.00 C ATOM 276 O PRO A 324 14.734 8.416 -3.222 1.00 0.00 O ATOM 277 CB PRO A 324 12.324 6.038 -3.743 1.00 0.00 C ATOM 278 CG PRO A 324 11.397 7.113 -4.209 1.00 0.00 C ATOM 279 CD PRO A 324 11.158 8.034 -3.041 1.00 0.00 C ATOM 0 HA PRO A 324 13.447 5.989 -1.857 1.00 0.00 H new ATOM 0 HB2 PRO A 324 12.950 5.677 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 324 11.772 5.180 -3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 324 11.831 7.659 -5.047 1.00 0.00 H new ATOM 0 HG3 PRO A 324 10.458 6.685 -4.560 1.00 0.00 H new ATOM 0 HD2 PRO A 324 11.110 9.076 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 324 10.215 7.809 -2.542 1.00 0.00 H new ATOM 287 N LEU A 325 15.324 6.346 -3.705 1.00 0.00 N ATOM 288 CA LEU A 325 16.632 6.787 -4.284 1.00 0.00 C ATOM 289 C LEU A 325 17.035 5.875 -5.451 1.00 0.00 C ATOM 290 O LEU A 325 16.336 4.940 -5.791 1.00 0.00 O ATOM 291 CB LEU A 325 17.638 6.666 -3.134 1.00 0.00 C ATOM 292 CG LEU A 325 18.026 8.063 -2.639 1.00 0.00 C ATOM 293 CD1 LEU A 325 18.574 7.968 -1.213 1.00 0.00 C ATOM 294 CD2 LEU A 325 19.103 8.651 -3.557 1.00 0.00 C ATOM 0 H LEU A 325 15.161 5.339 -3.727 1.00 0.00 H new ATOM 0 HA LEU A 325 16.585 7.802 -4.679 1.00 0.00 H new ATOM 0 HB2 LEU A 325 17.204 6.088 -2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 325 18.525 6.129 -3.469 1.00 0.00 H new ATOM 0 HG LEU A 325 17.146 8.706 -2.649 1.00 0.00 H new ATOM 0 HD11 LEU A 325 18.850 8.962 -0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 325 17.810 7.550 -0.557 1.00 0.00 H new ATOM 0 HD13 LEU A 325 19.453 7.323 -1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 325 19.379 9.645 -3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 325 19.981 8.006 -3.547 1.00 0.00 H new ATOM 0 HD23 LEU A 325 18.716 8.721 -4.574 1.00 0.00 H new