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 180:sc= 0 USER MOD Single : A 322 ASN : amide:sc= -0.0254 X(o=-0.025,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.991 -1.700 1.517 1.00 0.00 N ATOM 108 CA PRO A 314 2.820 -1.820 0.289 1.00 0.00 C ATOM 109 C PRO A 314 3.770 -0.622 0.149 1.00 0.00 C ATOM 110 O PRO A 314 3.787 0.272 0.976 1.00 0.00 O ATOM 111 CB PRO A 314 1.794 -1.831 -0.839 1.00 0.00 C ATOM 112 CG PRO A 314 0.595 -1.132 -0.280 1.00 0.00 C ATOM 113 CD PRO A 314 0.589 -1.387 1.204 1.00 0.00 C ATOM 0 HA PRO A 314 3.455 -2.706 0.294 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.174 -1.318 -1.723 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.551 -2.850 -1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.640 -0.063 -0.487 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.319 -1.507 -0.740 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.242 -0.515 1.757 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.072 -2.214 1.464 1.00 0.00 H new ATOM 121 N ILE A 315 4.558 -0.605 -0.894 1.00 0.00 N ATOM 122 CA ILE A 315 5.515 0.531 -1.101 1.00 0.00 C ATOM 123 C ILE A 315 4.974 1.513 -2.154 1.00 0.00 C ATOM 124 O ILE A 315 5.563 2.546 -2.404 1.00 0.00 O ATOM 125 CB ILE A 315 6.826 -0.106 -1.590 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.090 -1.433 -0.857 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.989 0.856 -1.330 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.191 -1.191 0.653 1.00 0.00 C ATOM 0 H ILE A 315 4.583 -1.327 -1.614 1.00 0.00 H new ATOM 0 HA ILE A 315 5.661 1.098 -0.182 1.00 0.00 H new ATOM 0 HB ILE A 315 6.739 -0.306 -2.658 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.287 -2.139 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.013 -1.882 -1.223 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.919 0.405 -1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.816 1.789 -1.867 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.061 1.060 -0.262 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.378 -2.137 1.161 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.010 -0.501 0.857 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.257 -0.762 1.016 1.00 0.00 H new ATOM 140 N TRP A 316 3.862 1.197 -2.767 1.00 0.00 N ATOM 141 CA TRP A 316 3.281 2.108 -3.803 1.00 0.00 C ATOM 142 C TRP A 316 2.013 2.800 -3.274 1.00 0.00 C ATOM 143 O TRP A 316 1.532 3.751 -3.862 1.00 0.00 O ATOM 144 CB TRP A 316 2.955 1.203 -5.001 1.00 0.00 C ATOM 145 CG TRP A 316 1.884 0.221 -4.632 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.104 -1.030 -4.167 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.439 0.390 -4.686 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.885 -1.637 -3.926 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.172 -0.802 -4.234 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.393 1.454 -5.081 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.560 -0.935 -4.173 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.789 1.323 -5.022 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.371 0.132 -4.570 1.00 0.00 C ATOM 0 H TRP A 316 3.329 0.345 -2.595 1.00 0.00 H new ATOM 0 HA TRP A 316 3.972 2.905 -4.076 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.627 1.809 -5.845 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.852 0.672 -5.319 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.073 -1.481 -4.010 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.779 -2.585 -3.565 1.00 0.00 H new ATOM 0 HE3 TRP A 316 0.045 2.377 -5.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -2.004 -1.855 -3.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.419 2.146 -5.327 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.446 0.038 -4.528 1.00 0.00 H new ATOM 164 N ALA A 317 1.472 2.335 -2.173 1.00 0.00 N ATOM 165 CA ALA A 317 0.242 2.969 -1.610 1.00 0.00 C ATOM 166 C ALA A 317 0.491 3.397 -0.156 1.00 0.00 C ATOM 167 O ALA A 317 -0.010 2.797 0.777 1.00 0.00 O ATOM 168 CB ALA A 317 -0.836 1.883 -1.686 1.00 0.00 C ATOM 0 H ALA A 317 1.831 1.543 -1.641 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.054 3.865 -2.155 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.774 2.273 -1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.978 1.583 -2.724 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.524 1.019 -1.098 1.00 0.00 H new ATOM 174 N ARG A 318 1.269 4.434 0.035 1.00 0.00 N ATOM 175 CA ARG A 318 1.563 4.916 1.418 1.00 0.00 C ATOM 176 C ARG A 318 1.278 6.422 1.523 1.00 0.00 C ATOM 177 O ARG A 318 1.887 7.212 0.827 1.00 0.00 O ATOM 178 CB ARG A 318 3.058 4.635 1.622 1.00 0.00 C ATOM 179 CG ARG A 318 3.286 4.021 3.008 1.00 0.00 C ATOM 180 CD ARG A 318 4.572 3.186 2.991 1.00 0.00 C ATOM 181 NE ARG A 318 5.039 3.166 4.408 1.00 0.00 N ATOM 182 CZ ARG A 318 5.152 2.030 5.044 1.00 0.00 C ATOM 183 NH1 ARG A 318 6.252 1.328 4.938 1.00 0.00 N ATOM 184 NH2 ARG A 318 4.165 1.596 5.783 1.00 0.00 N ATOM 0 H ARG A 318 1.714 4.969 -0.711 1.00 0.00 H new ATOM 0 HA ARG A 318 0.948 4.423 2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.419 3.956 0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.628 5.559 1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.360 4.808 3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.437 3.396 3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 318 4.383 2.177 2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.321 3.629 2.335 1.00 0.00 H new ATOM 0 HE ARG A 318 5.270 4.040 4.881 1.00 0.00 H new ATOM 0 HH11 ARG A 318 7.020 1.668 4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 318 6.341 0.441 5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 318 3.308 2.144 5.863 1.00 0.00 H new ATOM 0 HH22 ARG A 318 4.252 0.710 6.280 1.00 0.00 H new ATOM 198 N PRO A 319 0.364 6.774 2.401 1.00 0.00 N ATOM 199 CA PRO A 319 0.010 8.208 2.601 1.00 0.00 C ATOM 200 C PRO A 319 1.157 8.945 3.301 1.00 0.00 C ATOM 201 O PRO A 319 1.493 10.062 2.956 1.00 0.00 O ATOM 202 CB PRO A 319 -1.235 8.151 3.485 1.00 0.00 C ATOM 203 CG PRO A 319 -1.145 6.839 4.197 1.00 0.00 C ATOM 204 CD PRO A 319 -0.417 5.890 3.279 1.00 0.00 C ATOM 0 HA PRO A 319 -0.167 8.744 1.669 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -1.257 8.982 4.190 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -2.145 8.215 2.889 1.00 0.00 H new ATOM 0 HG2 PRO A 319 -0.611 6.948 5.141 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -2.139 6.460 4.435 1.00 0.00 H new ATOM 0 HD2 PRO A 319 0.227 5.211 3.837 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -1.112 5.274 2.709 1.00 0.00 H new ATOM 212 N ASP A 320 1.764 8.312 4.270 1.00 0.00 N ATOM 213 CA ASP A 320 2.906 8.941 5.001 1.00 0.00 C ATOM 214 C ASP A 320 4.226 8.325 4.512 1.00 0.00 C ATOM 215 O ASP A 320 5.100 8.002 5.296 1.00 0.00 O ATOM 216 CB ASP A 320 2.661 8.620 6.480 1.00 0.00 C ATOM 217 CG ASP A 320 1.417 9.366 6.972 1.00 0.00 C ATOM 218 OD1 ASP A 320 1.559 10.503 7.395 1.00 0.00 O ATOM 219 OD2 ASP A 320 0.344 8.788 6.919 1.00 0.00 O ATOM 0 H ASP A 320 1.515 7.376 4.590 1.00 0.00 H new ATOM 0 HA ASP A 320 2.974 10.016 4.837 1.00 0.00 H new ATOM 0 HB2 ASP A 320 2.528 7.546 6.612 1.00 0.00 H new ATOM 0 HB3 ASP A 320 3.528 8.909 7.073 1.00 0.00 H new ATOM 224 N TYR A 321 4.354 8.140 3.215 1.00 0.00 N ATOM 225 CA TYR A 321 5.591 7.529 2.627 1.00 0.00 C ATOM 226 C TYR A 321 6.861 8.067 3.301 1.00 0.00 C ATOM 227 O TYR A 321 7.042 9.262 3.458 1.00 0.00 O ATOM 228 CB TYR A 321 5.557 7.925 1.147 1.00 0.00 C ATOM 229 CG TYR A 321 6.765 7.357 0.436 1.00 0.00 C ATOM 230 CD1 TYR A 321 6.945 5.970 0.357 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.703 8.218 -0.142 1.00 0.00 C ATOM 232 CE1 TYR A 321 8.063 5.448 -0.301 1.00 0.00 C ATOM 233 CE2 TYR A 321 8.822 7.696 -0.800 1.00 0.00 C ATOM 234 CZ TYR A 321 9.002 6.311 -0.880 1.00 0.00 C ATOM 235 OH TYR A 321 10.104 5.795 -1.531 1.00 0.00 O ATOM 0 H TYR A 321 3.641 8.391 2.530 1.00 0.00 H new ATOM 0 HA TYR A 321 5.612 6.449 2.770 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.643 7.554 0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.545 9.011 1.052 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.221 5.305 0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 321 7.564 9.287 -0.080 1.00 0.00 H new ATOM 0 HE1 TYR A 321 8.202 4.379 -0.363 1.00 0.00 H new ATOM 0 HE2 TYR A 321 9.546 8.362 -1.246 1.00 0.00 H new ATOM 0 HH TYR A 321 10.654 6.529 -1.876 1.00 0.00 H new ATOM 245 N ASN A 322 7.735 7.179 3.696 1.00 0.00 N ATOM 246 CA ASN A 322 9.007 7.603 4.362 1.00 0.00 C ATOM 247 C ASN A 322 9.928 8.297 3.351 1.00 0.00 C ATOM 248 O ASN A 322 9.826 8.060 2.162 1.00 0.00 O ATOM 249 CB ASN A 322 9.657 6.306 4.863 1.00 0.00 C ATOM 250 CG ASN A 322 8.721 5.596 5.846 1.00 0.00 C ATOM 251 OD1 ASN A 322 8.554 6.033 6.967 1.00 0.00 O ATOM 252 ND2 ASN A 322 8.101 4.509 5.471 1.00 0.00 N ATOM 0 H ASN A 322 7.624 6.171 3.586 1.00 0.00 H new ATOM 0 HA ASN A 322 8.825 8.308 5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 322 9.877 5.651 4.020 1.00 0.00 H new ATOM 0 HB3 ASN A 322 10.606 6.530 5.349 1.00 0.00 H new ATOM 0 HD21 ASN A 322 7.477 4.028 6.119 1.00 0.00 H new ATOM 0 HD22 ASN A 322 8.240 4.141 4.530 1.00 0.00 H new ATOM 259 N PRO A 323 10.805 9.132 3.858 1.00 0.00 N ATOM 260 CA PRO A 323 11.758 9.862 2.980 1.00 0.00 C ATOM 261 C PRO A 323 12.824 8.899 2.433 1.00 0.00 C ATOM 262 O PRO A 323 13.606 8.352 3.189 1.00 0.00 O ATOM 263 CB PRO A 323 12.380 10.899 3.914 1.00 0.00 C ATOM 264 CG PRO A 323 12.235 10.321 5.286 1.00 0.00 C ATOM 265 CD PRO A 323 10.992 9.471 5.275 1.00 0.00 C ATOM 0 HA PRO A 323 11.284 10.314 2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 323 13.427 11.074 3.668 1.00 0.00 H new ATOM 0 HB3 PRO A 323 11.869 11.859 3.834 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.109 9.724 5.547 1.00 0.00 H new ATOM 0 HG3 PRO A 323 12.155 11.112 6.032 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.115 8.577 5.886 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.134 10.014 5.672 1.00 0.00 H new ATOM 273 N PRO A 324 12.815 8.718 1.130 1.00 0.00 N ATOM 274 CA PRO A 324 13.794 7.807 0.481 1.00 0.00 C ATOM 275 C PRO A 324 15.191 8.444 0.443 1.00 0.00 C ATOM 276 O PRO A 324 15.424 9.491 1.020 1.00 0.00 O ATOM 277 CB PRO A 324 13.239 7.630 -0.930 1.00 0.00 C ATOM 278 CG PRO A 324 12.411 8.850 -1.182 1.00 0.00 C ATOM 279 CD PRO A 324 11.906 9.334 0.153 1.00 0.00 C ATOM 0 HA PRO A 324 13.911 6.862 1.012 1.00 0.00 H new ATOM 0 HB2 PRO A 324 14.043 7.542 -1.661 1.00 0.00 H new ATOM 0 HB3 PRO A 324 12.638 6.724 -1.006 1.00 0.00 H new ATOM 0 HG2 PRO A 324 13.004 9.623 -1.671 1.00 0.00 H new ATOM 0 HG3 PRO A 324 11.579 8.619 -1.847 1.00 0.00 H new ATOM 0 HD2 PRO A 324 11.931 10.422 0.217 1.00 0.00 H new ATOM 0 HD3 PRO A 324 10.874 9.028 0.322 1.00 0.00 H new ATOM 287 N LEU A 325 16.121 7.814 -0.234 1.00 0.00 N ATOM 288 CA LEU A 325 17.507 8.371 -0.316 1.00 0.00 C ATOM 289 C LEU A 325 18.218 7.857 -1.577 1.00 0.00 C ATOM 290 O LEU A 325 17.675 7.062 -2.322 1.00 0.00 O ATOM 291 CB LEU A 325 18.215 7.863 0.945 1.00 0.00 C ATOM 292 CG LEU A 325 19.126 8.962 1.502 1.00 0.00 C ATOM 293 CD1 LEU A 325 18.622 9.396 2.880 1.00 0.00 C ATOM 294 CD2 LEU A 325 20.554 8.425 1.628 1.00 0.00 C ATOM 0 H LEU A 325 15.979 6.936 -0.734 1.00 0.00 H new ATOM 0 HA LEU A 325 17.509 9.459 -0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 325 17.479 7.572 1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 325 18.801 6.974 0.712 1.00 0.00 H new ATOM 0 HG LEU A 325 19.116 9.817 0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 325 19.271 10.178 3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 325 17.605 9.779 2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 325 18.630 8.541 3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 325 21.203 9.206 2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 325 20.563 7.569 2.303 1.00 0.00 H new ATOM 0 HD23 LEU A 325 20.915 8.117 0.647 1.00 0.00 H new