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 -61:sc= -0.0865 USER MOD Single : A 322 ASN : amide:sc= -0.258 X(o=-0.26,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.729 -1.379 1.307 1.00 0.00 N ATOM 108 CA PRO A 314 2.767 -1.664 0.286 1.00 0.00 C ATOM 109 C PRO A 314 3.635 -0.422 0.051 1.00 0.00 C ATOM 110 O PRO A 314 3.432 0.607 0.660 1.00 0.00 O ATOM 111 CB PRO A 314 1.963 -2.018 -0.960 1.00 0.00 C ATOM 112 CG PRO A 314 0.639 -1.353 -0.769 1.00 0.00 C ATOM 113 CD PRO A 314 0.386 -1.290 0.717 1.00 0.00 C ATOM 0 HA PRO A 314 3.451 -2.461 0.578 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.457 -1.660 -1.863 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.851 -3.097 -1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.644 -0.353 -1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.150 -1.913 -1.271 1.00 0.00 H new ATOM 0 HD2 PRO A 314 -0.114 -0.363 0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.252 -2.109 1.049 1.00 0.00 H new ATOM 121 N ILE A 315 4.601 -0.517 -0.822 1.00 0.00 N ATOM 122 CA ILE A 315 5.494 0.659 -1.092 1.00 0.00 C ATOM 123 C ILE A 315 4.811 1.655 -2.034 1.00 0.00 C ATOM 124 O ILE A 315 5.058 2.846 -1.974 1.00 0.00 O ATOM 125 CB ILE A 315 6.754 0.075 -1.750 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.296 -1.091 -0.908 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.828 1.162 -1.860 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.577 -0.618 0.521 1.00 0.00 C ATOM 0 H ILE A 315 4.815 -1.355 -1.362 1.00 0.00 H new ATOM 0 HA ILE A 315 5.728 1.203 -0.177 1.00 0.00 H new ATOM 0 HB ILE A 315 6.497 -0.289 -2.745 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.574 -1.907 -0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.209 -1.481 -1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.721 0.746 -2.327 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.452 1.985 -2.467 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.077 1.529 -0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.961 -1.450 1.111 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.316 0.183 0.500 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.655 -0.250 0.970 1.00 0.00 H new ATOM 140 N TRP A 316 3.965 1.174 -2.904 1.00 0.00 N ATOM 141 CA TRP A 316 3.263 2.080 -3.869 1.00 0.00 C ATOM 142 C TRP A 316 1.992 2.690 -3.249 1.00 0.00 C ATOM 143 O TRP A 316 1.428 3.625 -3.786 1.00 0.00 O ATOM 144 CB TRP A 316 2.914 1.195 -5.077 1.00 0.00 C ATOM 145 CG TRP A 316 1.928 0.138 -4.677 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.249 -1.110 -4.260 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.474 0.217 -4.650 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.083 -1.799 -3.978 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.037 -1.025 -4.203 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.443 1.236 -4.966 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.409 -1.246 -4.075 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.823 1.016 -4.838 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.305 -0.222 -4.393 1.00 0.00 C ATOM 0 H TRP A 316 3.726 0.186 -2.991 1.00 0.00 H new ATOM 0 HA TRP A 316 3.892 2.925 -4.150 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.498 1.807 -5.877 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.818 0.729 -5.469 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.250 -1.503 -4.164 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.055 -2.762 -3.644 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.082 2.194 -5.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.776 -2.202 -3.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.518 1.806 -5.084 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.368 -0.385 -4.296 1.00 0.00 H new ATOM 164 N ALA A 317 1.540 2.177 -2.130 1.00 0.00 N ATOM 165 CA ALA A 317 0.312 2.739 -1.486 1.00 0.00 C ATOM 166 C ALA A 317 0.635 3.210 -0.063 1.00 0.00 C ATOM 167 O ALA A 317 0.268 2.579 0.911 1.00 0.00 O ATOM 168 CB ALA A 317 -0.691 1.583 -1.461 1.00 0.00 C ATOM 0 H ALA A 317 1.968 1.394 -1.636 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.082 3.601 -2.024 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.621 1.918 -1.001 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.889 1.251 -2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.278 0.756 -0.884 1.00 0.00 H new ATOM 174 N ARG A 318 1.328 4.314 0.061 1.00 0.00 N ATOM 175 CA ARG A 318 1.688 4.835 1.413 1.00 0.00 C ATOM 176 C ARG A 318 1.338 6.323 1.534 1.00 0.00 C ATOM 177 O ARG A 318 1.087 6.984 0.542 1.00 0.00 O ATOM 178 CB ARG A 318 3.200 4.644 1.517 1.00 0.00 C ATOM 179 CG ARG A 318 3.520 3.161 1.697 1.00 0.00 C ATOM 180 CD ARG A 318 4.637 3.001 2.728 1.00 0.00 C ATOM 181 NE ARG A 318 4.919 1.538 2.765 1.00 0.00 N ATOM 182 CZ ARG A 318 5.207 0.957 3.897 1.00 0.00 C ATOM 183 NH1 ARG A 318 4.258 0.711 4.764 1.00 0.00 N ATOM 184 NH2 ARG A 318 6.442 0.625 4.164 1.00 0.00 N ATOM 0 H ARG A 318 1.661 4.879 -0.720 1.00 0.00 H new ATOM 0 HA ARG A 318 1.145 4.317 2.204 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.687 5.025 0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.591 5.215 2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 318 2.630 2.623 2.023 1.00 0.00 H new ATOM 0 HG3 ARG A 318 3.824 2.726 0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.523 3.567 2.441 1.00 0.00 H new ATOM 0 HD3 ARG A 318 4.327 3.368 3.706 1.00 0.00 H new ATOM 0 HE ARG A 318 4.887 0.991 1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 318 3.295 0.973 4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 318 4.481 0.257 5.650 1.00 0.00 H new ATOM 0 HH21 ARG A 318 7.180 0.820 3.488 1.00 0.00 H new ATOM 0 HH22 ARG A 318 6.668 0.171 5.049 1.00 0.00 H new ATOM 198 N PRO A 319 1.355 6.803 2.754 1.00 0.00 N ATOM 199 CA PRO A 319 1.062 8.238 3.022 1.00 0.00 C ATOM 200 C PRO A 319 2.269 9.102 2.587 1.00 0.00 C ATOM 201 O PRO A 319 2.896 8.823 1.581 1.00 0.00 O ATOM 202 CB PRO A 319 0.839 8.268 4.538 1.00 0.00 C ATOM 203 CG PRO A 319 1.600 7.096 5.072 1.00 0.00 C ATOM 204 CD PRO A 319 1.639 6.056 3.988 1.00 0.00 C ATOM 0 HA PRO A 319 0.205 8.635 2.478 1.00 0.00 H new ATOM 0 HB2 PRO A 319 1.200 9.201 4.970 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -0.221 8.193 4.781 1.00 0.00 H new ATOM 0 HG2 PRO A 319 2.610 7.391 5.357 1.00 0.00 H new ATOM 0 HG3 PRO A 319 1.119 6.701 5.966 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.612 5.567 3.941 1.00 0.00 H new ATOM 0 HD3 PRO A 319 0.898 5.275 4.159 1.00 0.00 H new ATOM 212 N ASP A 320 2.610 10.139 3.324 1.00 0.00 N ATOM 213 CA ASP A 320 3.779 11.000 2.937 1.00 0.00 C ATOM 214 C ASP A 320 5.117 10.315 3.286 1.00 0.00 C ATOM 215 O ASP A 320 6.032 10.943 3.790 1.00 0.00 O ATOM 216 CB ASP A 320 3.607 12.294 3.744 1.00 0.00 C ATOM 217 CG ASP A 320 2.557 13.185 3.073 1.00 0.00 C ATOM 218 OD1 ASP A 320 2.918 13.907 2.158 1.00 0.00 O ATOM 219 OD2 ASP A 320 1.412 13.132 3.487 1.00 0.00 O ATOM 0 H ASP A 320 2.129 10.425 4.176 1.00 0.00 H new ATOM 0 HA ASP A 320 3.803 11.185 1.863 1.00 0.00 H new ATOM 0 HB2 ASP A 320 3.301 12.060 4.764 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.558 12.822 3.809 1.00 0.00 H new ATOM 224 N TYR A 321 5.240 9.035 3.017 1.00 0.00 N ATOM 225 CA TYR A 321 6.509 8.305 3.322 1.00 0.00 C ATOM 226 C TYR A 321 7.561 8.584 2.232 1.00 0.00 C ATOM 227 O TYR A 321 7.352 9.403 1.356 1.00 0.00 O ATOM 228 CB TYR A 321 6.107 6.813 3.381 1.00 0.00 C ATOM 229 CG TYR A 321 6.446 6.101 2.086 1.00 0.00 C ATOM 230 CD1 TYR A 321 5.730 6.385 0.915 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.481 5.157 2.060 1.00 0.00 C ATOM 232 CE1 TYR A 321 6.050 5.725 -0.278 1.00 0.00 C ATOM 233 CE2 TYR A 321 7.800 4.499 0.869 1.00 0.00 C ATOM 234 CZ TYR A 321 7.087 4.783 -0.300 1.00 0.00 C ATOM 235 OH TYR A 321 7.407 4.133 -1.475 1.00 0.00 O ATOM 0 H TYR A 321 4.508 8.463 2.596 1.00 0.00 H new ATOM 0 HA TYR A 321 6.966 8.622 4.259 1.00 0.00 H new ATOM 0 HB2 TYR A 321 6.621 6.328 4.211 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.038 6.729 3.576 1.00 0.00 H new ATOM 0 HD1 TYR A 321 4.932 7.112 0.933 1.00 0.00 H new ATOM 0 HD2 TYR A 321 8.033 4.937 2.962 1.00 0.00 H new ATOM 0 HE1 TYR A 321 5.498 5.942 -1.180 1.00 0.00 H new ATOM 0 HE2 TYR A 321 8.597 3.771 0.851 1.00 0.00 H new ATOM 0 HH TYR A 321 6.635 3.614 -1.782 1.00 0.00 H new ATOM 245 N ASN A 322 8.691 7.917 2.302 1.00 0.00 N ATOM 246 CA ASN A 322 9.788 8.123 1.290 1.00 0.00 C ATOM 247 C ASN A 322 9.228 8.168 -0.146 1.00 0.00 C ATOM 248 O ASN A 322 8.163 7.650 -0.412 1.00 0.00 O ATOM 249 CB ASN A 322 10.713 6.907 1.438 1.00 0.00 C ATOM 250 CG ASN A 322 11.223 6.801 2.878 1.00 0.00 C ATOM 251 OD1 ASN A 322 11.814 7.726 3.398 1.00 0.00 O ATOM 252 ND2 ASN A 322 11.019 5.698 3.549 1.00 0.00 N ATOM 0 H ASN A 322 8.905 7.230 3.025 1.00 0.00 H new ATOM 0 HA ASN A 322 10.302 9.069 1.462 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.176 5.998 1.167 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.555 6.996 0.752 1.00 0.00 H new ATOM 0 HD21 ASN A 322 11.356 5.615 4.508 1.00 0.00 H new ATOM 0 HD22 ASN A 322 10.523 4.920 3.113 1.00 0.00 H new ATOM 259 N PRO A 323 9.978 8.785 -1.029 1.00 0.00 N ATOM 260 CA PRO A 323 9.552 8.897 -2.450 1.00 0.00 C ATOM 261 C PRO A 323 9.558 7.518 -3.132 1.00 0.00 C ATOM 262 O PRO A 323 10.599 6.898 -3.267 1.00 0.00 O ATOM 263 CB PRO A 323 10.596 9.829 -3.063 1.00 0.00 C ATOM 264 CG PRO A 323 11.797 9.690 -2.185 1.00 0.00 C ATOM 265 CD PRO A 323 11.282 9.424 -0.797 1.00 0.00 C ATOM 0 HA PRO A 323 8.536 9.274 -2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 323 10.823 9.546 -4.091 1.00 0.00 H new ATOM 0 HB3 PRO A 323 10.241 10.859 -3.087 1.00 0.00 H new ATOM 0 HG2 PRO A 323 12.434 8.874 -2.525 1.00 0.00 H new ATOM 0 HG3 PRO A 323 12.401 10.597 -2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.954 8.773 -0.238 1.00 0.00 H new ATOM 0 HD3 PRO A 323 11.181 10.345 -0.223 1.00 0.00 H new ATOM 273 N PRO A 324 8.385 7.079 -3.535 1.00 0.00 N ATOM 274 CA PRO A 324 8.248 5.756 -4.201 1.00 0.00 C ATOM 275 C PRO A 324 8.826 5.790 -5.620 1.00 0.00 C ATOM 276 O PRO A 324 9.279 6.815 -6.092 1.00 0.00 O ATOM 277 CB PRO A 324 6.739 5.524 -4.239 1.00 0.00 C ATOM 278 CG PRO A 324 6.136 6.891 -4.183 1.00 0.00 C ATOM 279 CD PRO A 324 7.090 7.764 -3.409 1.00 0.00 C ATOM 0 HA PRO A 324 8.787 4.966 -3.678 1.00 0.00 H new ATOM 0 HB2 PRO A 324 6.443 4.999 -5.147 1.00 0.00 H new ATOM 0 HB3 PRO A 324 6.412 4.914 -3.397 1.00 0.00 H new ATOM 0 HG2 PRO A 324 5.981 7.285 -5.187 1.00 0.00 H new ATOM 0 HG3 PRO A 324 5.160 6.862 -3.698 1.00 0.00 H new ATOM 0 HD2 PRO A 324 7.131 8.773 -3.820 1.00 0.00 H new ATOM 0 HD3 PRO A 324 6.788 7.857 -2.366 1.00 0.00 H new ATOM 287 N LEU A 325 8.804 4.665 -6.298 1.00 0.00 N ATOM 288 CA LEU A 325 9.343 4.587 -7.700 1.00 0.00 C ATOM 289 C LEU A 325 10.785 5.118 -7.774 1.00 0.00 C ATOM 290 O LEU A 325 11.211 5.616 -8.799 1.00 0.00 O ATOM 291 CB LEU A 325 8.402 5.463 -8.545 1.00 0.00 C ATOM 292 CG LEU A 325 7.289 4.608 -9.165 1.00 0.00 C ATOM 293 CD1 LEU A 325 7.900 3.487 -10.012 1.00 0.00 C ATOM 294 CD2 LEU A 325 6.428 3.999 -8.054 1.00 0.00 C ATOM 0 H LEU A 325 8.432 3.787 -5.937 1.00 0.00 H new ATOM 0 HA LEU A 325 9.378 3.558 -8.057 1.00 0.00 H new ATOM 0 HB2 LEU A 325 7.965 6.244 -7.923 1.00 0.00 H new ATOM 0 HB3 LEU A 325 8.968 5.961 -9.332 1.00 0.00 H new ATOM 0 HG LEU A 325 6.669 5.239 -9.801 1.00 0.00 H new ATOM 0 HD11 LEU A 325 7.103 2.885 -10.448 1.00 0.00 H new ATOM 0 HD12 LEU A 325 8.504 3.921 -10.808 1.00 0.00 H new ATOM 0 HD13 LEU A 325 8.528 2.856 -9.383 1.00 0.00 H new ATOM 0 HD21 LEU A 325 5.638 3.392 -8.497 1.00 0.00 H new ATOM 0 HD22 LEU A 325 7.050 3.374 -7.413 1.00 0.00 H new ATOM 0 HD23 LEU A 325 5.982 4.797 -7.460 1.00 0.00 H new