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= -0.0013 X(o=-0.0013,f=0) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.955 -1.452 1.635 1.00 0.00 N ATOM 108 CA PRO A 314 2.771 -1.625 0.405 1.00 0.00 C ATOM 109 C PRO A 314 3.727 -0.443 0.197 1.00 0.00 C ATOM 110 O PRO A 314 3.738 0.510 0.956 1.00 0.00 O ATOM 111 CB PRO A 314 1.734 -1.685 -0.711 1.00 0.00 C ATOM 112 CG PRO A 314 0.538 -0.962 -0.179 1.00 0.00 C ATOM 113 CD PRO A 314 0.561 -1.096 1.323 1.00 0.00 C ATOM 0 HA PRO A 314 3.405 -2.511 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.107 -1.213 -1.620 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.489 -2.716 -0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.563 0.088 -0.471 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.380 -1.385 -0.588 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.270 -0.165 1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.132 -1.865 1.664 1.00 0.00 H new ATOM 121 N ILE A 315 4.527 -0.506 -0.836 1.00 0.00 N ATOM 122 CA ILE A 315 5.496 0.602 -1.120 1.00 0.00 C ATOM 123 C ILE A 315 4.962 1.516 -2.234 1.00 0.00 C ATOM 124 O ILE A 315 5.543 2.542 -2.536 1.00 0.00 O ATOM 125 CB ILE A 315 6.800 -0.079 -1.568 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.042 -1.369 -0.763 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.975 0.878 -1.349 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.166 -1.042 0.729 1.00 0.00 C ATOM 0 H ILE A 315 4.553 -1.280 -1.500 1.00 0.00 H new ATOM 0 HA ILE A 315 5.651 1.227 -0.240 1.00 0.00 H new ATOM 0 HB ILE A 315 6.715 -0.333 -2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.220 -2.067 -0.923 1.00 0.00 H new ATOM 0 HG13 ILE A 315 7.950 -1.860 -1.112 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.900 0.397 -1.666 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.819 1.785 -1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.043 1.134 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.337 -1.961 1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.003 -0.361 0.884 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.246 -0.571 1.076 1.00 0.00 H new ATOM 140 N TRP A 316 3.857 1.155 -2.839 1.00 0.00 N ATOM 141 CA TRP A 316 3.275 2.002 -3.927 1.00 0.00 C ATOM 142 C TRP A 316 2.023 2.745 -3.422 1.00 0.00 C ATOM 143 O TRP A 316 1.544 3.666 -4.055 1.00 0.00 O ATOM 144 CB TRP A 316 2.922 1.023 -5.060 1.00 0.00 C ATOM 145 CG TRP A 316 1.825 0.101 -4.623 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.009 -1.123 -4.074 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.386 0.310 -4.688 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.772 -1.674 -3.793 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.260 -0.830 -4.155 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.413 1.370 -5.152 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.651 -0.915 -4.085 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.813 1.289 -5.083 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.429 0.148 -4.551 1.00 0.00 C ATOM 0 H TRP A 316 3.331 0.307 -2.626 1.00 0.00 H new ATOM 0 HA TRP A 316 3.971 2.769 -4.266 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.610 1.577 -5.945 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.803 0.445 -5.339 1.00 0.00 H new ATOM 0 HD1 TRP A 316 2.964 -1.592 -3.887 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.638 -2.592 -3.370 1.00 0.00 H new ATOM 0 HE3 TRP A 316 0.053 2.253 -5.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -2.123 -1.795 -3.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.418 2.109 -5.441 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.506 0.090 -4.501 1.00 0.00 H new ATOM 164 N ALA A 317 1.502 2.355 -2.280 1.00 0.00 N ATOM 165 CA ALA A 317 0.292 3.032 -1.718 1.00 0.00 C ATOM 166 C ALA A 317 0.522 3.333 -0.231 1.00 0.00 C ATOM 167 O ALA A 317 0.006 2.653 0.640 1.00 0.00 O ATOM 168 CB ALA A 317 -0.848 2.024 -1.896 1.00 0.00 C ATOM 0 H ALA A 317 1.868 1.591 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 317 0.070 3.978 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.773 2.449 -1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.971 1.797 -2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.612 1.108 -1.354 1.00 0.00 H new ATOM 174 N ARG A 318 1.308 4.338 0.069 1.00 0.00 N ATOM 175 CA ARG A 318 1.590 4.670 1.501 1.00 0.00 C ATOM 176 C ARG A 318 1.294 6.151 1.802 1.00 0.00 C ATOM 177 O ARG A 318 1.893 7.036 1.218 1.00 0.00 O ATOM 178 CB ARG A 318 3.083 4.356 1.699 1.00 0.00 C ATOM 179 CG ARG A 318 3.944 5.205 0.752 1.00 0.00 C ATOM 180 CD ARG A 318 4.641 4.303 -0.268 1.00 0.00 C ATOM 181 NE ARG A 318 5.491 5.222 -1.082 1.00 0.00 N ATOM 182 CZ ARG A 318 4.975 5.873 -2.095 1.00 0.00 C ATOM 183 NH1 ARG A 318 4.639 5.228 -3.182 1.00 0.00 N ATOM 184 NH2 ARG A 318 4.800 7.167 -2.019 1.00 0.00 N ATOM 0 H ARG A 318 1.766 4.942 -0.614 1.00 0.00 H new ATOM 0 HA ARG A 318 0.958 4.096 2.179 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.368 4.553 2.733 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.265 3.297 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.321 5.937 0.238 1.00 0.00 H new ATOM 0 HG3 ARG A 318 4.686 5.763 1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.245 3.542 0.226 1.00 0.00 H new ATOM 0 HD3 ARG A 318 3.916 3.780 -0.892 1.00 0.00 H new ATOM 0 HE ARG A 318 6.476 5.343 -0.849 1.00 0.00 H new ATOM 0 HH11 ARG A 318 4.779 4.219 -3.240 1.00 0.00 H new ATOM 0 HH12 ARG A 318 4.237 5.734 -3.971 1.00 0.00 H new ATOM 0 HH21 ARG A 318 5.065 7.669 -1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 318 4.398 7.674 -2.807 1.00 0.00 H new ATOM 198 N PRO A 319 0.385 6.373 2.723 1.00 0.00 N ATOM 199 CA PRO A 319 0.029 7.761 3.122 1.00 0.00 C ATOM 200 C PRO A 319 1.109 8.344 4.044 1.00 0.00 C ATOM 201 O PRO A 319 1.484 9.495 3.929 1.00 0.00 O ATOM 202 CB PRO A 319 -1.292 7.590 3.869 1.00 0.00 C ATOM 203 CG PRO A 319 -1.282 6.181 4.377 1.00 0.00 C ATOM 204 CD PRO A 319 -0.393 5.371 3.465 1.00 0.00 C ATOM 0 HA PRO A 319 -0.051 8.445 2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -1.375 8.303 4.689 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -2.142 7.764 3.209 1.00 0.00 H new ATOM 0 HG2 PRO A 319 -0.912 6.146 5.402 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -2.292 5.772 4.389 1.00 0.00 H new ATOM 0 HD2 PRO A 319 0.257 4.705 4.033 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.980 4.746 2.792 1.00 0.00 H new ATOM 212 N ASP A 320 1.608 7.545 4.952 1.00 0.00 N ATOM 213 CA ASP A 320 2.669 8.013 5.897 1.00 0.00 C ATOM 214 C ASP A 320 4.023 7.405 5.498 1.00 0.00 C ATOM 215 O ASP A 320 4.758 6.910 6.330 1.00 0.00 O ATOM 216 CB ASP A 320 2.224 7.509 7.275 1.00 0.00 C ATOM 217 CG ASP A 320 0.953 8.246 7.708 1.00 0.00 C ATOM 218 OD1 ASP A 320 1.077 9.297 8.315 1.00 0.00 O ATOM 219 OD2 ASP A 320 -0.125 7.747 7.424 1.00 0.00 O ATOM 0 H ASP A 320 1.322 6.575 5.081 1.00 0.00 H new ATOM 0 HA ASP A 320 2.793 9.096 5.889 1.00 0.00 H new ATOM 0 HB2 ASP A 320 2.039 6.435 7.238 1.00 0.00 H new ATOM 0 HB3 ASP A 320 3.017 7.671 8.006 1.00 0.00 H new ATOM 224 N TYR A 321 4.330 7.427 4.216 1.00 0.00 N ATOM 225 CA TYR A 321 5.615 6.847 3.691 1.00 0.00 C ATOM 226 C TYR A 321 6.763 6.960 4.703 1.00 0.00 C ATOM 227 O TYR A 321 7.060 8.025 5.215 1.00 0.00 O ATOM 228 CB TYR A 321 5.932 7.671 2.438 1.00 0.00 C ATOM 229 CG TYR A 321 7.190 7.144 1.778 1.00 0.00 C ATOM 230 CD1 TYR A 321 7.351 5.769 1.566 1.00 0.00 C ATOM 231 CD2 TYR A 321 8.193 8.035 1.374 1.00 0.00 C ATOM 232 CE1 TYR A 321 8.511 5.285 0.953 1.00 0.00 C ATOM 233 CE2 TYR A 321 9.353 7.550 0.760 1.00 0.00 C ATOM 234 CZ TYR A 321 9.511 6.175 0.550 1.00 0.00 C ATOM 235 OH TYR A 321 10.654 5.698 -0.057 1.00 0.00 O ATOM 0 H TYR A 321 3.730 7.832 3.497 1.00 0.00 H new ATOM 0 HA TYR A 321 5.507 5.782 3.487 1.00 0.00 H new ATOM 0 HB2 TYR A 321 5.097 7.622 1.739 1.00 0.00 H new ATOM 0 HB3 TYR A 321 6.063 8.720 2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.578 5.081 1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 321 8.071 9.096 1.536 1.00 0.00 H new ATOM 0 HE1 TYR A 321 8.634 4.224 0.791 1.00 0.00 H new ATOM 0 HE2 TYR A 321 10.126 8.236 0.448 1.00 0.00 H new ATOM 0 HH TYR A 321 11.246 6.448 -0.275 1.00 0.00 H new ATOM 245 N ASN A 322 7.412 5.859 4.977 1.00 0.00 N ATOM 246 CA ASN A 322 8.556 5.864 5.942 1.00 0.00 C ATOM 247 C ASN A 322 9.756 6.598 5.326 1.00 0.00 C ATOM 248 O ASN A 322 9.809 6.793 4.126 1.00 0.00 O ATOM 249 CB ASN A 322 8.899 4.385 6.175 1.00 0.00 C ATOM 250 CG ASN A 322 7.684 3.650 6.751 1.00 0.00 C ATOM 251 OD1 ASN A 322 7.363 3.802 7.913 1.00 0.00 O ATOM 252 ND2 ASN A 322 6.992 2.851 5.983 1.00 0.00 N ATOM 0 H ASN A 322 7.198 4.948 4.571 1.00 0.00 H new ATOM 0 HA ASN A 322 8.306 6.372 6.873 1.00 0.00 H new ATOM 0 HB2 ASN A 322 9.204 3.922 5.237 1.00 0.00 H new ATOM 0 HB3 ASN A 322 9.743 4.302 6.860 1.00 0.00 H new ATOM 0 HD21 ASN A 322 6.183 2.356 6.359 1.00 0.00 H new ATOM 0 HD22 ASN A 322 7.260 2.722 5.007 1.00 0.00 H new ATOM 259 N PRO A 323 10.686 6.979 6.171 1.00 0.00 N ATOM 260 CA PRO A 323 11.899 7.694 5.693 1.00 0.00 C ATOM 261 C PRO A 323 12.807 6.734 4.906 1.00 0.00 C ATOM 262 O PRO A 323 13.155 5.674 5.393 1.00 0.00 O ATOM 263 CB PRO A 323 12.571 8.160 6.983 1.00 0.00 C ATOM 264 CG PRO A 323 12.088 7.213 8.033 1.00 0.00 C ATOM 265 CD PRO A 323 10.703 6.782 7.627 1.00 0.00 C ATOM 0 HA PRO A 323 11.677 8.520 5.017 1.00 0.00 H new ATOM 0 HB2 PRO A 323 13.657 8.132 6.895 1.00 0.00 H new ATOM 0 HB3 PRO A 323 12.297 9.188 7.222 1.00 0.00 H new ATOM 0 HG2 PRO A 323 12.753 6.353 8.113 1.00 0.00 H new ATOM 0 HG3 PRO A 323 12.072 7.695 9.010 1.00 0.00 H new ATOM 0 HD2 PRO A 323 10.514 5.742 7.892 1.00 0.00 H new ATOM 0 HD3 PRO A 323 9.937 7.381 8.120 1.00 0.00 H new ATOM 273 N PRO A 324 13.151 7.137 3.703 1.00 0.00 N ATOM 274 CA PRO A 324 14.022 6.298 2.834 1.00 0.00 C ATOM 275 C PRO A 324 15.470 6.287 3.351 1.00 0.00 C ATOM 276 O PRO A 324 15.756 6.748 4.441 1.00 0.00 O ATOM 277 CB PRO A 324 13.930 6.982 1.471 1.00 0.00 C ATOM 278 CG PRO A 324 13.572 8.402 1.771 1.00 0.00 C ATOM 279 CD PRO A 324 12.768 8.394 3.044 1.00 0.00 C ATOM 0 HA PRO A 324 13.713 5.253 2.805 1.00 0.00 H new ATOM 0 HB2 PRO A 324 14.876 6.919 0.934 1.00 0.00 H new ATOM 0 HB3 PRO A 324 13.175 6.509 0.843 1.00 0.00 H new ATOM 0 HG2 PRO A 324 14.469 9.010 1.886 1.00 0.00 H new ATOM 0 HG3 PRO A 324 12.996 8.835 0.954 1.00 0.00 H new ATOM 0 HD2 PRO A 324 13.000 9.258 3.667 1.00 0.00 H new ATOM 0 HD3 PRO A 324 11.698 8.427 2.840 1.00 0.00 H new ATOM 287 N LEU A 325 16.382 5.761 2.573 1.00 0.00 N ATOM 288 CA LEU A 325 17.812 5.713 3.008 1.00 0.00 C ATOM 289 C LEU A 325 18.570 6.940 2.485 1.00 0.00 C ATOM 290 O LEU A 325 18.016 7.764 1.780 1.00 0.00 O ATOM 291 CB LEU A 325 18.377 4.427 2.394 1.00 0.00 C ATOM 292 CG LEU A 325 17.815 3.210 3.137 1.00 0.00 C ATOM 293 CD1 LEU A 325 16.578 2.684 2.405 1.00 0.00 C ATOM 294 CD2 LEU A 325 18.879 2.110 3.192 1.00 0.00 C ATOM 0 H LEU A 325 16.198 5.362 1.653 1.00 0.00 H new ATOM 0 HA LEU A 325 17.910 5.720 4.094 1.00 0.00 H new ATOM 0 HB2 LEU A 325 18.116 4.372 1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 325 19.465 4.431 2.454 1.00 0.00 H new ATOM 0 HG LEU A 325 17.538 3.503 4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 325 16.181 1.819 2.936 1.00 0.00 H new ATOM 0 HD12 LEU A 325 15.819 3.465 2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 325 16.852 2.393 1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 325 18.480 1.244 3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 325 19.156 1.821 2.178 1.00 0.00 H new ATOM 0 HD23 LEU A 325 19.759 2.481 3.717 1.00 0.00 H new