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 USER MOD Single : A 322 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.730 -1.205 1.303 1.00 0.00 N ATOM 108 CA PRO A 314 2.777 -1.606 0.329 1.00 0.00 C ATOM 109 C PRO A 314 3.748 -0.445 0.071 1.00 0.00 C ATOM 110 O PRO A 314 3.703 0.572 0.734 1.00 0.00 O ATOM 111 CB PRO A 314 1.986 -1.949 -0.930 1.00 0.00 C ATOM 112 CG PRO A 314 0.711 -1.176 -0.815 1.00 0.00 C ATOM 113 CD PRO A 314 0.427 -0.996 0.655 1.00 0.00 C ATOM 0 HA PRO A 314 3.390 -2.437 0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.536 -1.670 -1.829 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.793 -3.020 -0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.802 -0.209 -1.310 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.106 -1.708 -1.302 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.033 -0.002 0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.313 -1.714 1.008 1.00 0.00 H new ATOM 121 N ILE A 315 4.626 -0.594 -0.887 1.00 0.00 N ATOM 122 CA ILE A 315 5.608 0.500 -1.190 1.00 0.00 C ATOM 123 C ILE A 315 5.026 1.490 -2.211 1.00 0.00 C ATOM 124 O ILE A 315 5.589 2.541 -2.455 1.00 0.00 O ATOM 125 CB ILE A 315 6.845 -0.205 -1.769 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.215 -1.423 -0.907 1.00 0.00 C ATOM 127 CG2 ILE A 315 8.026 0.769 -1.801 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.416 -0.995 0.550 1.00 0.00 C ATOM 0 H ILE A 315 4.709 -1.424 -1.474 1.00 0.00 H new ATOM 0 HA ILE A 315 5.851 1.077 -0.298 1.00 0.00 H new ATOM 0 HB ILE A 315 6.616 -0.539 -2.781 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.428 -2.174 -0.968 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.126 -1.884 -1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.901 0.266 -2.212 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.774 1.626 -2.425 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.245 1.109 -0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.678 -1.865 1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.219 -0.260 0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.494 -0.555 0.930 1.00 0.00 H new ATOM 140 N TRP A 316 3.905 1.165 -2.801 1.00 0.00 N ATOM 141 CA TRP A 316 3.279 2.084 -3.802 1.00 0.00 C ATOM 142 C TRP A 316 1.994 2.716 -3.239 1.00 0.00 C ATOM 143 O TRP A 316 1.450 3.638 -3.815 1.00 0.00 O ATOM 144 CB TRP A 316 2.970 1.203 -5.023 1.00 0.00 C ATOM 145 CG TRP A 316 1.955 0.160 -4.664 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.242 -1.096 -4.250 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.502 0.266 -4.676 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.057 -1.766 -4.003 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.042 -0.969 -4.253 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.386 1.304 -5.009 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.421 -1.166 -4.164 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.774 1.109 -4.919 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.290 -0.125 -4.498 1.00 0.00 C ATOM 0 H TRP A 316 3.393 0.299 -2.633 1.00 0.00 H new ATOM 0 HA TRP A 316 3.938 2.913 -4.059 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.596 1.819 -5.840 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.884 0.725 -5.377 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.233 -1.508 -4.132 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.002 -2.731 -3.676 1.00 0.00 H new ATOM 0 HE3 TRP A 316 0.002 2.257 -5.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.814 -2.118 -3.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.447 1.914 -5.175 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.358 -0.270 -4.432 1.00 0.00 H new ATOM 164 N ALA A 317 1.512 2.233 -2.117 1.00 0.00 N ATOM 165 CA ALA A 317 0.269 2.810 -1.520 1.00 0.00 C ATOM 166 C ALA A 317 0.544 3.254 -0.078 1.00 0.00 C ATOM 167 O ALA A 317 0.115 2.626 0.874 1.00 0.00 O ATOM 168 CB ALA A 317 -0.757 1.672 -1.556 1.00 0.00 C ATOM 0 H ALA A 317 1.927 1.464 -1.591 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.088 3.687 -2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.700 2.019 -1.133 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.916 1.358 -2.588 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.386 0.829 -0.973 1.00 0.00 H new ATOM 174 N ARG A 318 1.267 4.333 0.088 1.00 0.00 N ATOM 175 CA ARG A 318 1.585 4.828 1.459 1.00 0.00 C ATOM 176 C ARG A 318 1.230 6.313 1.595 1.00 0.00 C ATOM 177 O ARG A 318 1.620 7.115 0.768 1.00 0.00 O ATOM 178 CB ARG A 318 3.096 4.638 1.609 1.00 0.00 C ATOM 179 CG ARG A 318 3.415 3.151 1.754 1.00 0.00 C ATOM 180 CD ARG A 318 4.289 2.927 2.991 1.00 0.00 C ATOM 181 NE ARG A 318 3.406 3.225 4.157 1.00 0.00 N ATOM 182 CZ ARG A 318 3.889 3.182 5.370 1.00 0.00 C ATOM 183 NH1 ARG A 318 4.089 2.027 5.949 1.00 0.00 N ATOM 184 NH2 ARG A 318 4.171 4.293 6.001 1.00 0.00 N ATOM 0 H ARG A 318 1.652 4.894 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 318 1.019 4.293 2.222 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.612 5.048 0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.456 5.184 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 318 2.492 2.578 1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 318 3.930 2.792 0.863 1.00 0.00 H new ATOM 0 HD2 ARG A 318 4.660 1.903 3.030 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.161 3.581 2.980 1.00 0.00 H new ATOM 0 HE ARG A 318 2.425 3.462 4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 318 3.868 1.163 5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 318 4.466 1.990 6.896 1.00 0.00 H new ATOM 0 HH21 ARG A 318 4.014 5.192 5.546 1.00 0.00 H new ATOM 0 HH22 ARG A 318 4.548 4.260 6.948 1.00 0.00 H new ATOM 198 N PRO A 319 0.524 6.637 2.652 1.00 0.00 N ATOM 199 CA PRO A 319 0.146 8.052 2.910 1.00 0.00 C ATOM 200 C PRO A 319 1.384 8.848 3.340 1.00 0.00 C ATOM 201 O PRO A 319 1.578 9.982 2.946 1.00 0.00 O ATOM 202 CB PRO A 319 -0.873 7.953 4.042 1.00 0.00 C ATOM 203 CG PRO A 319 -0.562 6.663 4.733 1.00 0.00 C ATOM 204 CD PRO A 319 0.015 5.735 3.696 1.00 0.00 C ATOM 0 HA PRO A 319 -0.259 8.564 2.037 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.786 8.798 4.726 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.893 7.958 3.657 1.00 0.00 H new ATOM 0 HG2 PRO A 319 0.147 6.822 5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -1.462 6.236 5.175 1.00 0.00 H new ATOM 0 HD2 PRO A 319 0.811 5.117 4.112 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.742 5.057 3.303 1.00 0.00 H new ATOM 212 N ASP A 320 2.227 8.241 4.134 1.00 0.00 N ATOM 213 CA ASP A 320 3.475 8.916 4.600 1.00 0.00 C ATOM 214 C ASP A 320 4.684 8.302 3.876 1.00 0.00 C ATOM 215 O ASP A 320 5.702 8.021 4.482 1.00 0.00 O ATOM 216 CB ASP A 320 3.543 8.641 6.107 1.00 0.00 C ATOM 217 CG ASP A 320 2.336 9.275 6.807 1.00 0.00 C ATOM 218 OD1 ASP A 320 2.390 10.461 7.082 1.00 0.00 O ATOM 219 OD2 ASP A 320 1.379 8.559 7.053 1.00 0.00 O ATOM 0 H ASP A 320 2.101 7.291 4.485 1.00 0.00 H new ATOM 0 HA ASP A 320 3.480 9.986 4.393 1.00 0.00 H new ATOM 0 HB2 ASP A 320 3.557 7.566 6.289 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.467 9.046 6.518 1.00 0.00 H new ATOM 224 N TYR A 321 4.551 8.071 2.584 1.00 0.00 N ATOM 225 CA TYR A 321 5.650 7.453 1.765 1.00 0.00 C ATOM 226 C TYR A 321 7.045 7.821 2.291 1.00 0.00 C ATOM 227 O TYR A 321 7.407 8.981 2.376 1.00 0.00 O ATOM 228 CB TYR A 321 5.446 8.014 0.354 1.00 0.00 C ATOM 229 CG TYR A 321 6.466 7.413 -0.586 1.00 0.00 C ATOM 230 CD1 TYR A 321 6.361 6.070 -0.970 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.519 8.199 -1.071 1.00 0.00 C ATOM 232 CE1 TYR A 321 7.307 5.515 -1.838 1.00 0.00 C ATOM 233 CE2 TYR A 321 8.464 7.643 -1.940 1.00 0.00 C ATOM 234 CZ TYR A 321 8.359 6.301 -2.322 1.00 0.00 C ATOM 235 OH TYR A 321 9.292 5.753 -3.178 1.00 0.00 O ATOM 0 H TYR A 321 3.708 8.290 2.054 1.00 0.00 H new ATOM 0 HA TYR A 321 5.603 6.365 1.801 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.438 7.789 0.005 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.544 9.100 0.366 1.00 0.00 H new ATOM 0 HD1 TYR A 321 5.550 5.463 -0.596 1.00 0.00 H new ATOM 0 HD2 TYR A 321 7.601 9.234 -0.774 1.00 0.00 H new ATOM 0 HE1 TYR A 321 7.226 4.480 -2.135 1.00 0.00 H new ATOM 0 HE2 TYR A 321 9.275 8.250 -2.316 1.00 0.00 H new ATOM 0 HH TYR A 321 9.399 6.334 -3.960 1.00 0.00 H new ATOM 245 N ASN A 322 7.826 6.828 2.636 1.00 0.00 N ATOM 246 CA ASN A 322 9.207 7.087 3.153 1.00 0.00 C ATOM 247 C ASN A 322 10.099 7.621 2.024 1.00 0.00 C ATOM 248 O ASN A 322 9.833 7.378 0.863 1.00 0.00 O ATOM 249 CB ASN A 322 9.724 5.725 3.633 1.00 0.00 C ATOM 250 CG ASN A 322 8.980 5.304 4.904 1.00 0.00 C ATOM 251 OD1 ASN A 322 9.253 5.803 5.977 1.00 0.00 O ATOM 252 ND2 ASN A 322 8.046 4.393 4.829 1.00 0.00 N ATOM 0 H ASN A 322 7.566 5.843 2.582 1.00 0.00 H new ATOM 0 HA ASN A 322 9.211 7.829 3.952 1.00 0.00 H new ATOM 0 HB2 ASN A 322 9.582 4.977 2.853 1.00 0.00 H new ATOM 0 HB3 ASN A 322 10.795 5.781 3.830 1.00 0.00 H new ATOM 0 HD21 ASN A 322 7.548 4.103 5.671 1.00 0.00 H new ATOM 0 HD22 ASN A 322 7.815 3.972 3.929 1.00 0.00 H new ATOM 259 N PRO A 323 11.136 8.331 2.402 1.00 0.00 N ATOM 260 CA PRO A 323 12.076 8.898 1.400 1.00 0.00 C ATOM 261 C PRO A 323 12.918 7.781 0.761 1.00 0.00 C ATOM 262 O PRO A 323 13.670 7.109 1.442 1.00 0.00 O ATOM 263 CB PRO A 323 12.951 9.841 2.224 1.00 0.00 C ATOM 264 CG PRO A 323 12.882 9.311 3.619 1.00 0.00 C ATOM 265 CD PRO A 323 11.530 8.667 3.778 1.00 0.00 C ATOM 0 HA PRO A 323 11.573 9.404 0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 323 13.977 9.851 1.856 1.00 0.00 H new ATOM 0 HB3 PRO A 323 12.584 10.866 2.172 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.677 8.587 3.796 1.00 0.00 H new ATOM 0 HG3 PRO A 323 13.014 10.114 4.344 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.582 7.778 4.407 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.816 9.346 4.244 1.00 0.00 H new ATOM 273 N PRO A 324 12.757 7.617 -0.534 1.00 0.00 N ATOM 274 CA PRO A 324 13.511 6.570 -1.271 1.00 0.00 C ATOM 275 C PRO A 324 14.971 6.994 -1.473 1.00 0.00 C ATOM 276 O PRO A 324 15.433 7.960 -0.894 1.00 0.00 O ATOM 277 CB PRO A 324 12.781 6.478 -2.608 1.00 0.00 C ATOM 278 CG PRO A 324 12.124 7.810 -2.792 1.00 0.00 C ATOM 279 CD PRO A 324 11.868 8.381 -1.421 1.00 0.00 C ATOM 0 HA PRO A 324 13.546 5.618 -0.742 1.00 0.00 H new ATOM 0 HB2 PRO A 324 13.475 6.266 -3.421 1.00 0.00 H new ATOM 0 HB3 PRO A 324 12.045 5.674 -2.600 1.00 0.00 H new ATOM 0 HG2 PRO A 324 12.763 8.476 -3.372 1.00 0.00 H new ATOM 0 HG3 PRO A 324 11.190 7.704 -3.344 1.00 0.00 H new ATOM 0 HD2 PRO A 324 12.093 9.447 -1.386 1.00 0.00 H new ATOM 0 HD3 PRO A 324 10.823 8.266 -1.131 1.00 0.00 H new ATOM 287 N LEU A 325 15.700 6.280 -2.294 1.00 0.00 N ATOM 288 CA LEU A 325 17.130 6.642 -2.541 1.00 0.00 C ATOM 289 C LEU A 325 17.206 7.889 -3.432 1.00 0.00 C ATOM 290 O LEU A 325 16.877 7.841 -4.604 1.00 0.00 O ATOM 291 CB LEU A 325 17.743 5.428 -3.251 1.00 0.00 C ATOM 292 CG LEU A 325 19.153 5.175 -2.710 1.00 0.00 C ATOM 293 CD1 LEU A 325 19.074 4.299 -1.458 1.00 0.00 C ATOM 294 CD2 LEU A 325 19.988 4.461 -3.778 1.00 0.00 C ATOM 0 H LEU A 325 15.367 5.462 -2.804 1.00 0.00 H new ATOM 0 HA LEU A 325 17.662 6.874 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 325 17.119 4.548 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 325 17.781 5.604 -4.326 1.00 0.00 H new ATOM 0 HG LEU A 325 19.619 6.127 -2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 325 20.079 4.120 -1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 325 18.480 4.805 -0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 325 18.607 3.347 -1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 325 20.992 4.280 -3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 325 19.519 3.510 -4.030 1.00 0.00 H new ATOM 0 HD23 LEU A 325 20.047 5.084 -4.670 1.00 0.00 H new