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 165:sc= 0 USER MOD Single : A 322 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.639 -1.300 1.368 1.00 0.00 N ATOM 108 CA PRO A 314 2.775 -1.581 0.451 1.00 0.00 C ATOM 109 C PRO A 314 3.600 -0.313 0.192 1.00 0.00 C ATOM 110 O PRO A 314 3.401 0.709 0.819 1.00 0.00 O ATOM 111 CB PRO A 314 2.095 -2.060 -0.828 1.00 0.00 C ATOM 112 CG PRO A 314 0.724 -1.462 -0.791 1.00 0.00 C ATOM 113 CD PRO A 314 0.353 -1.277 0.658 1.00 0.00 C ATOM 0 HA PRO A 314 3.475 -2.311 0.857 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.643 -1.733 -1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 314 2.049 -3.148 -0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.707 -0.507 -1.317 1.00 0.00 H new ATOM 0 HG3 PRO A 314 0.007 -2.114 -1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 314 -0.172 -0.335 0.817 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.307 -2.072 1.004 1.00 0.00 H new ATOM 121 N ILE A 315 4.526 -0.377 -0.730 1.00 0.00 N ATOM 122 CA ILE A 315 5.372 0.822 -1.034 1.00 0.00 C ATOM 123 C ILE A 315 4.605 1.796 -1.933 1.00 0.00 C ATOM 124 O ILE A 315 4.552 2.983 -1.672 1.00 0.00 O ATOM 125 CB ILE A 315 6.620 0.294 -1.767 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.177 -0.955 -1.063 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.697 1.382 -1.782 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.407 -0.665 0.422 1.00 0.00 C ATOM 0 H ILE A 315 4.735 -1.206 -1.287 1.00 0.00 H new ATOM 0 HA ILE A 315 5.642 1.358 -0.124 1.00 0.00 H new ATOM 0 HB ILE A 315 6.338 0.028 -2.786 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.481 -1.786 -1.175 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.113 -1.258 -1.531 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.581 1.011 -2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.317 2.263 -2.298 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.961 1.647 -0.758 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.801 -1.556 0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.121 0.152 0.527 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.463 -0.384 0.888 1.00 0.00 H new ATOM 140 N TRP A 316 4.019 1.296 -2.992 1.00 0.00 N ATOM 141 CA TRP A 316 3.255 2.183 -3.927 1.00 0.00 C ATOM 142 C TRP A 316 2.025 2.793 -3.237 1.00 0.00 C ATOM 143 O TRP A 316 1.614 3.892 -3.557 1.00 0.00 O ATOM 144 CB TRP A 316 2.848 1.290 -5.115 1.00 0.00 C ATOM 145 CG TRP A 316 1.848 0.254 -4.693 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.153 -0.980 -4.227 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.393 0.339 -4.704 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.977 -1.654 -3.948 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.134 -0.884 -4.224 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.513 1.350 -5.077 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.509 -1.096 -4.119 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.897 1.138 -4.972 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.395 -0.082 -4.495 1.00 0.00 C ATOM 0 H TRP A 316 4.036 0.310 -3.251 1.00 0.00 H new ATOM 0 HA TRP A 316 3.860 3.028 -4.257 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.426 1.906 -5.909 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.731 0.801 -5.526 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.150 -1.374 -4.095 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.936 -2.605 -3.582 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.141 2.294 -5.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.887 -2.038 -3.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.583 1.921 -5.261 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.461 -0.239 -4.418 1.00 0.00 H new ATOM 164 N ALA A 317 1.449 2.103 -2.285 1.00 0.00 N ATOM 165 CA ALA A 317 0.259 2.661 -1.570 1.00 0.00 C ATOM 166 C ALA A 317 0.660 3.058 -0.145 1.00 0.00 C ATOM 167 O ALA A 317 0.288 2.420 0.824 1.00 0.00 O ATOM 168 CB ALA A 317 -0.774 1.530 -1.558 1.00 0.00 C ATOM 0 H ALA A 317 1.750 1.180 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.142 3.553 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.677 1.867 -1.048 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.019 1.250 -2.583 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.362 0.667 -1.035 1.00 0.00 H new ATOM 174 N ARG A 318 1.428 4.111 -0.015 1.00 0.00 N ATOM 175 CA ARG A 318 1.870 4.559 1.339 1.00 0.00 C ATOM 176 C ARG A 318 1.617 6.062 1.520 1.00 0.00 C ATOM 177 O ARG A 318 2.100 6.865 0.743 1.00 0.00 O ATOM 178 CB ARG A 318 3.370 4.257 1.382 1.00 0.00 C ATOM 179 CG ARG A 318 3.824 4.115 2.837 1.00 0.00 C ATOM 180 CD ARG A 318 3.506 2.702 3.337 1.00 0.00 C ATOM 181 NE ARG A 318 4.735 2.255 4.053 1.00 0.00 N ATOM 182 CZ ARG A 318 5.708 1.683 3.396 1.00 0.00 C ATOM 183 NH1 ARG A 318 5.702 0.388 3.215 1.00 0.00 N ATOM 184 NH2 ARG A 318 6.681 2.412 2.915 1.00 0.00 N ATOM 0 H ARG A 318 1.768 4.680 -0.790 1.00 0.00 H new ATOM 0 HA ARG A 318 1.326 4.054 2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.582 3.340 0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.926 5.057 0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 318 4.894 4.308 2.915 1.00 0.00 H new ATOM 0 HG3 ARG A 318 3.321 4.854 3.460 1.00 0.00 H new ATOM 0 HD2 ARG A 318 2.642 2.705 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 318 3.269 2.035 2.508 1.00 0.00 H new ATOM 0 HE ARG A 318 4.816 2.396 5.060 1.00 0.00 H new ATOM 0 HH11 ARG A 318 4.937 -0.175 3.587 1.00 0.00 H new ATOM 0 HH12 ARG A 318 6.462 -0.059 2.702 1.00 0.00 H new ATOM 0 HH21 ARG A 318 6.678 3.423 3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 318 7.443 1.970 2.401 1.00 0.00 H new ATOM 198 N PRO A 319 0.875 6.393 2.551 1.00 0.00 N ATOM 199 CA PRO A 319 0.572 7.817 2.846 1.00 0.00 C ATOM 200 C PRO A 319 1.787 8.511 3.480 1.00 0.00 C ATOM 201 O PRO A 319 2.079 9.656 3.192 1.00 0.00 O ATOM 202 CB PRO A 319 -0.586 7.738 3.837 1.00 0.00 C ATOM 203 CG PRO A 319 -0.457 6.398 4.493 1.00 0.00 C ATOM 204 CD PRO A 319 0.253 5.485 3.524 1.00 0.00 C ATOM 0 HA PRO A 319 0.328 8.394 1.954 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.530 8.542 4.571 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.545 7.836 3.329 1.00 0.00 H new ATOM 0 HG2 PRO A 319 0.104 6.479 5.424 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -1.439 5.999 4.746 1.00 0.00 H new ATOM 0 HD2 PRO A 319 1.000 4.873 4.030 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.444 4.801 3.040 1.00 0.00 H new ATOM 212 N ASP A 320 2.489 7.819 4.339 1.00 0.00 N ATOM 213 CA ASP A 320 3.688 8.417 5.009 1.00 0.00 C ATOM 214 C ASP A 320 4.978 7.795 4.451 1.00 0.00 C ATOM 215 O ASP A 320 5.896 7.485 5.189 1.00 0.00 O ATOM 216 CB ASP A 320 3.522 8.079 6.497 1.00 0.00 C ATOM 217 CG ASP A 320 2.271 8.769 7.051 1.00 0.00 C ATOM 218 OD1 ASP A 320 2.385 9.908 7.472 1.00 0.00 O ATOM 219 OD2 ASP A 320 1.222 8.145 7.045 1.00 0.00 O ATOM 0 H ASP A 320 2.283 6.857 4.609 1.00 0.00 H new ATOM 0 HA ASP A 320 3.761 9.492 4.842 1.00 0.00 H new ATOM 0 HB2 ASP A 320 3.441 7.000 6.627 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.402 8.402 7.053 1.00 0.00 H new ATOM 224 N TYR A 321 5.049 7.602 3.153 1.00 0.00 N ATOM 225 CA TYR A 321 6.274 6.994 2.543 1.00 0.00 C ATOM 226 C TYR A 321 7.528 7.786 2.941 1.00 0.00 C ATOM 227 O TYR A 321 7.609 8.985 2.749 1.00 0.00 O ATOM 228 CB TYR A 321 6.048 7.063 1.029 1.00 0.00 C ATOM 229 CG TYR A 321 7.252 6.496 0.312 1.00 0.00 C ATOM 230 CD1 TYR A 321 7.551 5.132 0.415 1.00 0.00 C ATOM 231 CD2 TYR A 321 8.072 7.336 -0.452 1.00 0.00 C ATOM 232 CE1 TYR A 321 8.667 4.608 -0.244 1.00 0.00 C ATOM 233 CE2 TYR A 321 9.189 6.811 -1.111 1.00 0.00 C ATOM 234 CZ TYR A 321 9.486 5.448 -1.008 1.00 0.00 C ATOM 235 OH TYR A 321 10.588 4.931 -1.657 1.00 0.00 O ATOM 0 H TYR A 321 4.310 7.840 2.491 1.00 0.00 H new ATOM 0 HA TYR A 321 6.432 5.971 2.883 1.00 0.00 H new ATOM 0 HB2 TYR A 321 5.153 6.502 0.758 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.882 8.096 0.722 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.919 4.484 1.004 1.00 0.00 H new ATOM 0 HD2 TYR A 321 7.842 8.388 -0.532 1.00 0.00 H new ATOM 0 HE1 TYR A 321 8.897 3.556 -0.164 1.00 0.00 H new ATOM 0 HE2 TYR A 321 9.822 7.458 -1.699 1.00 0.00 H new ATOM 0 HH TYR A 321 10.908 5.575 -2.323 1.00 0.00 H new ATOM 245 N ASN A 322 8.500 7.111 3.497 1.00 0.00 N ATOM 246 CA ASN A 322 9.762 7.795 3.920 1.00 0.00 C ATOM 247 C ASN A 322 10.533 8.315 2.694 1.00 0.00 C ATOM 248 O ASN A 322 10.354 7.818 1.598 1.00 0.00 O ATOM 249 CB ASN A 322 10.576 6.721 4.659 1.00 0.00 C ATOM 250 CG ASN A 322 11.082 5.665 3.667 1.00 0.00 C ATOM 251 OD1 ASN A 322 12.121 5.836 3.061 1.00 0.00 O ATOM 252 ND2 ASN A 322 10.392 4.572 3.477 1.00 0.00 N ATOM 0 H ASN A 322 8.475 6.108 3.678 1.00 0.00 H new ATOM 0 HA ASN A 322 9.564 8.660 4.553 1.00 0.00 H new ATOM 0 HB2 ASN A 322 11.420 7.182 5.172 1.00 0.00 H new ATOM 0 HB3 ASN A 322 9.959 6.247 5.422 1.00 0.00 H new ATOM 0 HD21 ASN A 322 10.726 3.865 2.822 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.519 4.425 3.984 1.00 0.00 H new ATOM 259 N PRO A 323 11.372 9.298 2.924 1.00 0.00 N ATOM 260 CA PRO A 323 12.180 9.884 1.823 1.00 0.00 C ATOM 261 C PRO A 323 13.298 8.914 1.405 1.00 0.00 C ATOM 262 O PRO A 323 14.168 8.601 2.197 1.00 0.00 O ATOM 263 CB PRO A 323 12.758 11.155 2.439 1.00 0.00 C ATOM 264 CG PRO A 323 12.775 10.899 3.913 1.00 0.00 C ATOM 265 CD PRO A 323 11.641 9.952 4.212 1.00 0.00 C ATOM 0 HA PRO A 323 11.600 10.082 0.922 1.00 0.00 H new ATOM 0 HB2 PRO A 323 13.761 11.355 2.062 1.00 0.00 H new ATOM 0 HB3 PRO A 323 12.147 12.024 2.197 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.728 10.467 4.218 1.00 0.00 H new ATOM 0 HG3 PRO A 323 12.655 11.830 4.467 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.918 9.227 4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.764 10.484 4.580 1.00 0.00 H new ATOM 273 N PRO A 324 13.236 8.468 0.169 1.00 0.00 N ATOM 274 CA PRO A 324 14.258 7.522 -0.352 1.00 0.00 C ATOM 275 C PRO A 324 15.579 8.247 -0.650 1.00 0.00 C ATOM 276 O PRO A 324 15.758 9.402 -0.308 1.00 0.00 O ATOM 277 CB PRO A 324 13.628 6.989 -1.638 1.00 0.00 C ATOM 278 CG PRO A 324 12.664 8.047 -2.075 1.00 0.00 C ATOM 279 CD PRO A 324 12.221 8.794 -0.843 1.00 0.00 C ATOM 0 HA PRO A 324 14.507 6.734 0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 324 14.385 6.808 -2.401 1.00 0.00 H new ATOM 0 HB3 PRO A 324 13.119 6.041 -1.463 1.00 0.00 H new ATOM 0 HG2 PRO A 324 13.136 8.726 -2.786 1.00 0.00 H new ATOM 0 HG3 PRO A 324 11.808 7.600 -2.581 1.00 0.00 H new ATOM 0 HD2 PRO A 324 12.173 9.868 -1.025 1.00 0.00 H new ATOM 0 HD3 PRO A 324 11.227 8.480 -0.524 1.00 0.00 H new ATOM 287 N LEU A 325 16.503 7.571 -1.289 1.00 0.00 N ATOM 288 CA LEU A 325 17.819 8.207 -1.616 1.00 0.00 C ATOM 289 C LEU A 325 17.691 9.116 -2.847 1.00 0.00 C ATOM 290 O LEU A 325 16.683 9.115 -3.530 1.00 0.00 O ATOM 291 CB LEU A 325 18.768 7.041 -1.912 1.00 0.00 C ATOM 292 CG LEU A 325 19.222 6.396 -0.598 1.00 0.00 C ATOM 293 CD1 LEU A 325 19.767 4.995 -0.878 1.00 0.00 C ATOM 294 CD2 LEU A 325 20.322 7.250 0.039 1.00 0.00 C ATOM 0 H LEU A 325 16.403 6.604 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 325 18.180 8.832 -0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 325 18.267 6.302 -2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 325 19.633 7.397 -2.471 1.00 0.00 H new ATOM 0 HG LEU A 325 18.373 6.328 0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 325 20.090 4.537 0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 325 18.986 4.384 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 325 20.615 5.064 -1.560 1.00 0.00 H new ATOM 0 HD21 LEU A 325 20.644 6.790 0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 325 21.170 7.319 -0.643 1.00 0.00 H new ATOM 0 HD23 LEU A 325 19.936 8.249 0.240 1.00 0.00 H new