USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N GLY A 10 1.798 6.871 0.633 1.00 0.00 N ATOM 134 CA GLY A 10 2.052 5.954 1.780 1.00 0.00 C ATOM 135 C GLY A 10 3.296 5.112 1.493 1.00 0.00 C ATOM 136 O GLY A 10 3.199 4.016 0.975 1.00 0.00 O ATOM 0 HA2 GLY A 10 2.192 6.529 2.695 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.190 5.306 1.939 1.00 0.00 H new ATOM 140 N PRO A 11 4.428 5.656 1.844 1.00 0.00 N ATOM 141 CA PRO A 11 5.715 4.951 1.625 1.00 0.00 C ATOM 142 C PRO A 11 5.866 3.796 2.619 1.00 0.00 C ATOM 143 O PRO A 11 6.198 2.688 2.251 1.00 0.00 O ATOM 144 CB PRO A 11 6.762 6.030 1.882 1.00 0.00 C ATOM 145 CG PRO A 11 6.090 7.017 2.783 1.00 0.00 C ATOM 146 CD PRO A 11 4.616 6.967 2.473 1.00 0.00 C ATOM 0 HA PRO A 11 5.800 4.510 0.632 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.653 5.611 2.350 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.081 6.499 0.951 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.272 6.770 3.829 1.00 0.00 H new ATOM 0 HG3 PRO A 11 6.485 8.020 2.619 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.015 7.066 3.377 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.321 7.776 1.805 1.00 0.00 H new ATOM 154 N SER A 12 5.623 4.049 3.876 1.00 0.00 N ATOM 155 CA SER A 12 5.750 2.967 4.893 1.00 0.00 C ATOM 156 C SER A 12 4.566 2.003 4.787 1.00 0.00 C ATOM 157 O SER A 12 4.730 0.823 4.554 1.00 0.00 O ATOM 158 CB SER A 12 5.738 3.685 6.240 1.00 0.00 C ATOM 159 OG SER A 12 7.044 3.658 6.800 1.00 0.00 O ATOM 0 H SER A 12 5.342 4.958 4.243 1.00 0.00 H new ATOM 0 HA SER A 12 6.655 2.375 4.756 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.406 4.715 6.113 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.031 3.203 6.915 1.00 0.00 H new ATOM 0 HG SER A 12 7.039 4.120 7.664 1.00 0.00 H new ATOM 165 N VAL A 13 3.371 2.501 4.955 1.00 0.00 N ATOM 166 CA VAL A 13 2.175 1.616 4.865 1.00 0.00 C ATOM 167 C VAL A 13 2.254 0.748 3.605 1.00 0.00 C ATOM 168 O VAL A 13 1.744 -0.356 3.568 1.00 0.00 O ATOM 169 CB VAL A 13 0.985 2.572 4.785 1.00 0.00 C ATOM 170 CG1 VAL A 13 -0.317 1.767 4.756 1.00 0.00 C ATOM 171 CG2 VAL A 13 0.988 3.490 6.007 1.00 0.00 C ATOM 0 H VAL A 13 3.171 3.482 5.151 1.00 0.00 H new ATOM 0 HA VAL A 13 2.096 0.936 5.713 1.00 0.00 H new ATOM 0 HB VAL A 13 1.061 3.172 3.878 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.165 2.449 4.699 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.320 1.111 3.886 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.394 1.167 5.663 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.140 4.172 5.951 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.912 2.889 6.913 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.915 4.064 6.029 1.00 0.00 H new ATOM 181 N TRP A 14 2.889 1.235 2.575 1.00 0.00 N ATOM 182 CA TRP A 14 3.000 0.434 1.322 1.00 0.00 C ATOM 183 C TRP A 14 4.003 -0.706 1.512 1.00 0.00 C ATOM 184 O TRP A 14 3.671 -1.865 1.379 1.00 0.00 O ATOM 185 CB TRP A 14 3.500 1.419 0.263 1.00 0.00 C ATOM 186 CG TRP A 14 3.941 0.663 -0.948 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.174 0.735 -1.502 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.179 -0.275 -1.765 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.217 -0.099 -2.605 1.00 0.00 N ATOM 190 CE2 TRP A 14 4.011 -0.743 -2.809 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.860 -0.758 -1.701 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.553 -1.659 -3.755 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.394 -1.681 -2.653 1.00 0.00 C ATOM 194 CH2 TRP A 14 2.239 -2.129 -3.678 1.00 0.00 C ATOM 0 H TRP A 14 3.336 2.152 2.546 1.00 0.00 H new ATOM 0 HA TRP A 14 2.051 -0.021 1.037 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.708 2.120 -0.001 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.327 2.007 0.659 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.990 1.344 -1.142 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.039 -0.224 -3.196 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.201 -0.418 -0.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.209 -2.003 -4.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.380 -2.047 -2.595 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.875 -2.837 -4.408 1.00 0.00 H new ATOM 205 N ALA A 15 5.229 -0.384 1.825 1.00 0.00 N ATOM 206 CA ALA A 15 6.250 -1.452 2.025 1.00 0.00 C ATOM 207 C ALA A 15 5.791 -2.414 3.123 1.00 0.00 C ATOM 208 O ALA A 15 6.301 -3.509 3.257 1.00 0.00 O ATOM 209 CB ALA A 15 7.518 -0.714 2.455 1.00 0.00 C ATOM 0 H ALA A 15 5.567 0.570 1.951 1.00 0.00 H new ATOM 0 HA ALA A 15 6.412 -2.046 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.319 -1.434 2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.815 -0.016 1.673 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.325 -0.165 3.377 1.00 0.00 H new ATOM 215 N TYR A 16 4.830 -2.014 3.910 1.00 0.00 N ATOM 216 CA TYR A 16 4.338 -2.905 4.999 1.00 0.00 C ATOM 217 C TYR A 16 3.328 -3.911 4.440 1.00 0.00 C ATOM 218 O TYR A 16 3.350 -5.079 4.778 1.00 0.00 O ATOM 219 CB TYR A 16 3.664 -1.967 6.001 1.00 0.00 C ATOM 220 CG TYR A 16 3.857 -2.502 7.399 1.00 0.00 C ATOM 221 CD1 TYR A 16 2.991 -3.481 7.900 1.00 0.00 C ATOM 222 CD2 TYR A 16 4.902 -2.017 8.196 1.00 0.00 C ATOM 223 CE1 TYR A 16 3.172 -3.977 9.197 1.00 0.00 C ATOM 224 CE2 TYR A 16 5.082 -2.513 9.491 1.00 0.00 C ATOM 225 CZ TYR A 16 4.217 -3.493 9.992 1.00 0.00 C ATOM 226 OH TYR A 16 4.394 -3.982 11.271 1.00 0.00 O ATOM 0 H TYR A 16 4.364 -1.109 3.846 1.00 0.00 H new ATOM 0 HA TYR A 16 5.141 -3.482 5.458 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.089 -0.966 5.921 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.601 -1.881 5.777 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.184 -3.854 7.287 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.569 -1.260 7.810 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.505 -4.733 9.584 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.889 -2.140 10.105 1.00 0.00 H new ATOM 0 HH TYR A 16 5.165 -3.541 11.686 1.00 0.00 H new ATOM 236 N LEU A 17 2.446 -3.468 3.587 1.00 0.00 N ATOM 237 CA LEU A 17 1.440 -4.401 3.007 1.00 0.00 C ATOM 238 C LEU A 17 2.109 -5.290 1.949 1.00 0.00 C ATOM 239 O LEU A 17 1.642 -6.369 1.644 1.00 0.00 O ATOM 240 CB LEU A 17 0.362 -3.476 2.402 1.00 0.00 C ATOM 241 CG LEU A 17 0.060 -3.854 0.948 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.601 -5.233 0.903 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.886 -2.815 0.339 1.00 0.00 C ATOM 0 H LEU A 17 2.379 -2.502 3.267 1.00 0.00 H new ATOM 0 HA LEU A 17 1.004 -5.083 3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.551 -3.541 2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.700 -2.441 2.449 1.00 0.00 H new ATOM 0 HG LEU A 17 0.989 -3.880 0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.815 -5.500 -0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.071 -5.973 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.531 -5.210 1.471 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.102 -3.082 -0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.815 -2.790 0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.415 -1.832 0.369 1.00 0.00 H new ATOM 255 N VAL A 18 3.200 -4.841 1.398 1.00 0.00 N ATOM 256 CA VAL A 18 3.904 -5.654 0.365 1.00 0.00 C ATOM 257 C VAL A 18 4.732 -6.751 1.039 1.00 0.00 C ATOM 258 O VAL A 18 4.566 -7.924 0.768 1.00 0.00 O ATOM 259 CB VAL A 18 4.811 -4.666 -0.365 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.723 -5.425 -1.331 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.953 -3.673 -1.152 1.00 0.00 C ATOM 0 H VAL A 18 3.637 -3.946 1.617 1.00 0.00 H new ATOM 0 HA VAL A 18 3.213 -6.150 -0.317 1.00 0.00 H new ATOM 0 HB VAL A 18 5.419 -4.128 0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.370 -4.719 -1.851 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.335 -6.134 -0.773 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.115 -5.964 -2.058 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.599 -2.967 -1.674 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.345 -4.213 -1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.303 -3.131 -0.466 1.00 0.00 H new ATOM 271 N ALA A 19 5.621 -6.377 1.919 1.00 0.00 N ATOM 272 CA ALA A 19 6.455 -7.399 2.612 1.00 0.00 C ATOM 273 C ALA A 19 5.559 -8.385 3.365 1.00 0.00 C ATOM 274 O ALA A 19 5.862 -9.557 3.474 1.00 0.00 O ATOM 275 CB ALA A 19 7.325 -6.607 3.591 1.00 0.00 C ATOM 0 H ALA A 19 5.805 -5.410 2.187 1.00 0.00 H new ATOM 0 HA ALA A 19 7.057 -7.983 1.916 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.970 -7.292 4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.939 -5.896 3.039 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.687 -6.068 4.291 1.00 0.00 H new ATOM 281 N LEU A 20 4.455 -7.919 3.882 1.00 0.00 N ATOM 282 CA LEU A 20 3.537 -8.829 4.625 1.00 0.00 C ATOM 283 C LEU A 20 2.904 -9.838 3.663 1.00 0.00 C ATOM 284 O LEU A 20 2.873 -11.024 3.922 1.00 0.00 O ATOM 285 CB LEU A 20 2.469 -7.914 5.223 1.00 0.00 C ATOM 286 CG LEU A 20 2.824 -7.598 6.677 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.710 -6.756 7.302 1.00 0.00 C ATOM 288 CD2 LEU A 20 2.976 -8.904 7.458 1.00 0.00 C ATOM 0 H LEU A 20 4.149 -6.948 3.822 1.00 0.00 H new ATOM 0 HA LEU A 20 4.055 -9.403 5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.400 -6.992 4.646 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.492 -8.396 5.172 1.00 0.00 H new ATOM 0 HG LEU A 20 3.761 -7.043 6.711 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.962 -6.530 8.338 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.601 -5.826 6.744 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.772 -7.311 7.269 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.229 -8.681 8.494 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.038 -9.459 7.425 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.769 -9.504 7.012 1.00 0.00 H new ATOM 300 N VAL A 21 2.398 -9.376 2.551 1.00 0.00 N ATOM 301 CA VAL A 21 1.768 -10.309 1.574 1.00 0.00 C ATOM 302 C VAL A 21 2.814 -11.282 1.023 1.00 0.00 C ATOM 303 O VAL A 21 2.486 -12.302 0.450 1.00 0.00 O ATOM 304 CB VAL A 21 1.232 -9.411 0.460 1.00 0.00 C ATOM 305 CG1 VAL A 21 0.909 -10.260 -0.771 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.040 -8.708 0.941 1.00 0.00 C ATOM 0 H VAL A 21 2.394 -8.393 2.278 1.00 0.00 H new ATOM 0 HA VAL A 21 0.981 -10.912 2.026 1.00 0.00 H new ATOM 0 HB VAL A 21 1.985 -8.667 0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.527 -9.619 -1.565 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.813 -10.762 -1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.156 -11.005 -0.512 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.424 -8.067 0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.792 -9.453 1.201 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.188 -8.102 1.818 1.00 0.00 H new ATOM 316 N GLY A 22 4.071 -10.975 1.195 1.00 0.00 N ATOM 317 CA GLY A 22 5.135 -11.884 0.682 1.00 0.00 C ATOM 318 C GLY A 22 5.195 -13.143 1.548 1.00 0.00 C ATOM 319 O GLY A 22 5.129 -14.251 1.054 1.00 0.00 O ATOM 0 H GLY A 22 4.407 -10.136 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.930 -12.153 -0.354 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.099 -11.375 0.694 1.00 0.00 H new ATOM 323 N ALA A 23 5.319 -12.983 2.837 1.00 0.00 N ATOM 324 CA ALA A 23 5.382 -14.172 3.735 1.00 0.00 C ATOM 325 C ALA A 23 4.009 -14.843 3.821 1.00 0.00 C ATOM 326 O ALA A 23 3.892 -15.995 4.187 1.00 0.00 O ATOM 327 CB ALA A 23 5.797 -13.619 5.098 1.00 0.00 C ATOM 0 H ALA A 23 5.379 -12.080 3.308 1.00 0.00 H new ATOM 0 HA ALA A 23 6.081 -14.926 3.373 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.866 -14.436 5.816 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.767 -13.129 5.012 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.055 -12.897 5.439 1.00 0.00 H new ATOM 333 N ALA A 24 2.968 -14.130 3.485 1.00 0.00 N ATOM 334 CA ALA A 24 1.603 -14.727 3.548 1.00 0.00 C ATOM 335 C ALA A 24 1.315 -15.520 2.270 1.00 0.00 C ATOM 336 O ALA A 24 0.331 -16.225 2.174 1.00 0.00 O ATOM 337 CB ALA A 24 0.654 -13.536 3.666 1.00 0.00 C ATOM 0 H ALA A 24 3.004 -13.161 3.170 1.00 0.00 H new ATOM 0 HA ALA A 24 1.492 -15.419 4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.374 -13.894 3.718 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.888 -12.972 4.569 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.770 -12.891 2.795 1.00 0.00 H new ATOM 343 N ALA A 25 2.169 -15.410 1.291 1.00 0.00 N ATOM 344 CA ALA A 25 1.947 -16.159 0.020 1.00 0.00 C ATOM 345 C ALA A 25 2.445 -17.601 0.164 1.00 0.00 C ATOM 346 O ALA A 25 2.425 -18.372 -0.774 1.00 0.00 O ATOM 347 CB ALA A 25 2.765 -15.410 -1.031 1.00 0.00 C ATOM 0 H ALA A 25 3.011 -14.835 1.315 1.00 0.00 H new ATOM 0 HA ALA A 25 0.892 -16.213 -0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.653 -15.902 -1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.410 -14.382 -1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.816 -15.411 -0.743 1.00 0.00 H new ATOM 353 N VAL A 26 2.891 -17.969 1.335 1.00 0.00 N ATOM 354 CA VAL A 26 3.389 -19.357 1.540 1.00 0.00 C ATOM 355 C VAL A 26 2.326 -20.197 2.253 1.00 0.00 C ATOM 356 O VAL A 26 2.380 -21.412 2.258 1.00 0.00 O ATOM 357 CB VAL A 26 4.634 -19.203 2.416 1.00 0.00 C ATOM 358 CG1 VAL A 26 4.992 -20.552 3.046 1.00 0.00 C ATOM 359 CG2 VAL A 26 5.801 -18.719 1.554 1.00 0.00 C ATOM 0 H VAL A 26 2.931 -17.367 2.158 1.00 0.00 H new ATOM 0 HA VAL A 26 3.613 -19.862 0.601 1.00 0.00 H new ATOM 0 HB VAL A 26 4.435 -18.478 3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.879 -20.439 3.669 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.160 -20.900 3.659 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.192 -21.279 2.259 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.690 -18.608 2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.997 -19.446 0.766 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.549 -17.758 1.106 1.00 0.00 H new ATOM 369 N THR A 27 1.359 -19.559 2.851 1.00 0.00 N ATOM 370 CA THR A 27 0.291 -20.321 3.560 1.00 0.00 C ATOM 371 C THR A 27 -0.864 -20.624 2.603 1.00 0.00 C ATOM 372 O THR A 27 -1.690 -21.478 2.861 1.00 0.00 O ATOM 373 CB THR A 27 -0.173 -19.395 4.687 1.00 0.00 C ATOM 374 OG1 THR A 27 -1.061 -20.102 5.542 1.00 0.00 O ATOM 375 CG2 THR A 27 -0.893 -18.185 4.091 1.00 0.00 C ATOM 0 H THR A 27 1.261 -18.544 2.880 1.00 0.00 H new ATOM 0 HA THR A 27 0.647 -21.278 3.940 1.00 0.00 H new ATOM 0 HB THR A 27 0.691 -19.056 5.259 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.358 -19.511 6.265 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.223 -17.526 4.894 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.212 -17.644 3.434 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.758 -18.521 3.519 1.00 0.00 H new