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 1.749 7.138 0.440 1.00 0.00 N ATOM 134 CA GLY A 10 2.295 6.448 1.644 1.00 0.00 C ATOM 135 C GLY A 10 3.352 5.428 1.219 1.00 0.00 C ATOM 136 O GLY A 10 3.028 4.349 0.764 1.00 0.00 O ATOM 0 HA2 GLY A 10 2.733 7.177 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.491 5.949 2.185 1.00 0.00 H new ATOM 140 N PRO A 11 4.590 5.811 1.380 1.00 0.00 N ATOM 141 CA PRO A 11 5.717 4.923 1.007 1.00 0.00 C ATOM 142 C PRO A 11 5.895 3.817 2.052 1.00 0.00 C ATOM 143 O PRO A 11 5.936 2.647 1.727 1.00 0.00 O ATOM 144 CB PRO A 11 6.921 5.858 0.998 1.00 0.00 C ATOM 145 CG PRO A 11 6.554 6.980 1.921 1.00 0.00 C ATOM 146 CD PRO A 11 5.050 7.095 1.919 1.00 0.00 C ATOM 0 HA PRO A 11 5.567 4.419 0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.820 5.345 1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.126 6.226 -0.007 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.922 6.784 2.928 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.010 7.913 1.591 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.663 7.267 2.923 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.715 7.929 1.302 1.00 0.00 H new ATOM 154 N SER A 12 6.003 4.178 3.300 1.00 0.00 N ATOM 155 CA SER A 12 6.183 3.147 4.361 1.00 0.00 C ATOM 156 C SER A 12 4.971 2.209 4.403 1.00 0.00 C ATOM 157 O SER A 12 5.099 1.010 4.249 1.00 0.00 O ATOM 158 CB SER A 12 6.295 3.936 5.665 1.00 0.00 C ATOM 159 OG SER A 12 7.646 4.330 5.860 1.00 0.00 O ATOM 0 H SER A 12 5.974 5.142 3.632 1.00 0.00 H new ATOM 0 HA SER A 12 7.059 2.523 4.185 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.650 4.814 5.629 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.957 3.326 6.503 1.00 0.00 H new ATOM 0 HG SER A 12 7.721 4.838 6.695 1.00 0.00 H new ATOM 165 N VAL A 13 3.800 2.743 4.611 1.00 0.00 N ATOM 166 CA VAL A 13 2.586 1.879 4.663 1.00 0.00 C ATOM 167 C VAL A 13 2.585 0.891 3.493 1.00 0.00 C ATOM 168 O VAL A 13 2.132 -0.230 3.615 1.00 0.00 O ATOM 169 CB VAL A 13 1.406 2.844 4.551 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.103 2.049 4.450 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.362 3.737 5.792 1.00 0.00 C ATOM 0 H VAL A 13 3.630 3.740 4.747 1.00 0.00 H new ATOM 0 HA VAL A 13 2.542 1.286 5.577 1.00 0.00 H new ATOM 0 HB VAL A 13 1.524 3.461 3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.738 2.738 4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.134 1.410 3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.017 1.432 5.340 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.521 4.426 5.715 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.243 3.118 6.681 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.290 4.304 5.866 1.00 0.00 H new ATOM 181 N TRP A 14 3.089 1.296 2.361 1.00 0.00 N ATOM 182 CA TRP A 14 3.114 0.380 1.184 1.00 0.00 C ATOM 183 C TRP A 14 4.096 -0.771 1.429 1.00 0.00 C ATOM 184 O TRP A 14 3.730 -1.929 1.399 1.00 0.00 O ATOM 185 CB TRP A 14 3.583 1.252 0.017 1.00 0.00 C ATOM 186 CG TRP A 14 4.035 0.385 -1.115 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.259 0.435 -1.691 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.296 -0.659 -1.813 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.317 -0.511 -2.699 1.00 0.00 N ATOM 190 CE2 TRP A 14 4.132 -1.210 -2.813 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.995 -1.175 -1.678 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.692 -2.238 -3.649 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.549 -2.209 -2.517 1.00 0.00 C ATOM 194 CH2 TRP A 14 2.396 -2.739 -3.501 1.00 0.00 C ATOM 0 H TRP A 14 3.485 2.222 2.199 1.00 0.00 H new ATOM 0 HA TRP A 14 2.142 -0.072 0.989 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.772 1.902 -0.312 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.399 1.899 0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.059 1.104 -1.410 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.135 -0.672 -3.286 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.334 -0.773 -0.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.349 -2.643 -4.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.548 -2.598 -2.404 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.047 -3.534 -4.144 1.00 0.00 H new ATOM 205 N ALA A 15 5.341 -0.460 1.671 1.00 0.00 N ATOM 206 CA ALA A 15 6.345 -1.536 1.914 1.00 0.00 C ATOM 207 C ALA A 15 5.891 -2.439 3.065 1.00 0.00 C ATOM 208 O ALA A 15 6.298 -3.580 3.169 1.00 0.00 O ATOM 209 CB ALA A 15 7.631 -0.798 2.286 1.00 0.00 C ATOM 0 H ALA A 15 5.706 0.492 1.711 1.00 0.00 H new ATOM 0 HA ALA A 15 6.479 -2.179 1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.422 -1.522 2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.929 -0.148 1.463 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.460 -0.197 3.179 1.00 0.00 H new ATOM 215 N TYR A 16 5.052 -1.938 3.930 1.00 0.00 N ATOM 216 CA TYR A 16 4.574 -2.770 5.072 1.00 0.00 C ATOM 217 C TYR A 16 3.488 -3.743 4.603 1.00 0.00 C ATOM 218 O TYR A 16 3.464 -4.895 4.987 1.00 0.00 O ATOM 219 CB TYR A 16 4.000 -1.771 6.077 1.00 0.00 C ATOM 220 CG TYR A 16 4.373 -2.189 7.479 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.722 -2.308 7.840 1.00 0.00 C ATOM 222 CD2 TYR A 16 3.371 -2.456 8.421 1.00 0.00 C ATOM 223 CE1 TYR A 16 6.067 -2.694 9.141 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.718 -2.843 9.721 1.00 0.00 C ATOM 225 CZ TYR A 16 5.066 -2.961 10.082 1.00 0.00 C ATOM 226 OH TYR A 16 5.406 -3.341 11.363 1.00 0.00 O ATOM 0 H TYR A 16 4.677 -0.990 3.896 1.00 0.00 H new ATOM 0 HA TYR A 16 5.373 -3.372 5.505 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.384 -0.772 5.871 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.916 -1.723 5.978 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.495 -2.102 7.115 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.331 -2.363 8.144 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.107 -2.786 9.419 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.945 -3.051 10.446 1.00 0.00 H new ATOM 0 HH TYR A 16 4.591 -3.486 11.888 1.00 0.00 H new ATOM 236 N LEU A 17 2.591 -3.288 3.770 1.00 0.00 N ATOM 237 CA LEU A 17 1.510 -4.185 3.275 1.00 0.00 C ATOM 238 C LEU A 17 2.101 -5.226 2.315 1.00 0.00 C ATOM 239 O LEU A 17 1.570 -6.306 2.148 1.00 0.00 O ATOM 240 CB LEU A 17 0.510 -3.240 2.580 1.00 0.00 C ATOM 241 CG LEU A 17 0.210 -3.702 1.149 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.548 -5.031 1.190 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.646 -2.650 0.442 1.00 0.00 C ATOM 0 H LEU A 17 2.561 -2.334 3.411 1.00 0.00 H new ATOM 0 HA LEU A 17 1.020 -4.755 4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.416 -3.201 3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.915 -2.228 2.560 1.00 0.00 H new ATOM 0 HG LEU A 17 1.146 -3.834 0.607 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.761 -5.360 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.061 -5.782 1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.484 -4.899 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.859 -2.978 -0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.582 -2.518 0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.107 -1.703 0.412 1.00 0.00 H new ATOM 255 N VAL A 18 3.197 -4.907 1.686 1.00 0.00 N ATOM 256 CA VAL A 18 3.824 -5.875 0.742 1.00 0.00 C ATOM 257 C VAL A 18 4.696 -6.869 1.511 1.00 0.00 C ATOM 258 O VAL A 18 4.760 -8.037 1.185 1.00 0.00 O ATOM 259 CB VAL A 18 4.679 -5.023 -0.195 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.209 -5.894 -1.336 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.828 -3.889 -0.775 1.00 0.00 C ATOM 0 H VAL A 18 3.687 -4.018 1.784 1.00 0.00 H new ATOM 0 HA VAL A 18 3.083 -6.458 0.195 1.00 0.00 H new ATOM 0 HB VAL A 18 5.516 -4.602 0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.819 -5.286 -2.004 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.815 -6.702 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.371 -6.315 -1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.438 -3.281 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.990 -4.310 -1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.449 -3.267 0.036 1.00 0.00 H new ATOM 271 N ALA A 19 5.366 -6.414 2.535 1.00 0.00 N ATOM 272 CA ALA A 19 6.231 -7.335 3.327 1.00 0.00 C ATOM 273 C ALA A 19 5.363 -8.266 4.178 1.00 0.00 C ATOM 274 O ALA A 19 5.786 -9.332 4.577 1.00 0.00 O ATOM 275 CB ALA A 19 7.073 -6.420 4.220 1.00 0.00 C ATOM 0 H ALA A 19 5.352 -5.446 2.857 1.00 0.00 H new ATOM 0 HA ALA A 19 6.853 -7.968 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.738 -7.025 4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.665 -5.749 3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.416 -5.834 4.863 1.00 0.00 H new ATOM 281 N LEU A 20 4.152 -7.868 4.457 1.00 0.00 N ATOM 282 CA LEU A 20 3.254 -8.729 5.280 1.00 0.00 C ATOM 283 C LEU A 20 2.489 -9.707 4.384 1.00 0.00 C ATOM 284 O LEU A 20 2.504 -10.902 4.598 1.00 0.00 O ATOM 285 CB LEU A 20 2.288 -7.757 5.960 1.00 0.00 C ATOM 286 CG LEU A 20 2.854 -7.337 7.316 1.00 0.00 C ATOM 287 CD1 LEU A 20 2.265 -5.985 7.719 1.00 0.00 C ATOM 288 CD2 LEU A 20 2.488 -8.385 8.369 1.00 0.00 C ATOM 0 H LEU A 20 3.745 -6.984 4.151 1.00 0.00 H new ATOM 0 HA LEU A 20 3.807 -9.329 6.003 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.135 -6.880 5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.314 -8.228 6.091 1.00 0.00 H new ATOM 0 HG LEU A 20 3.939 -7.255 7.246 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.669 -5.686 8.686 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.525 -5.237 6.970 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.180 -6.067 7.788 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.892 -8.085 9.336 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.403 -8.468 8.438 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.908 -9.350 8.084 1.00 0.00 H new ATOM 300 N VAL A 21 1.818 -9.205 3.381 1.00 0.00 N ATOM 301 CA VAL A 21 1.049 -10.105 2.474 1.00 0.00 C ATOM 302 C VAL A 21 1.993 -11.081 1.766 1.00 0.00 C ATOM 303 O VAL A 21 1.573 -12.085 1.227 1.00 0.00 O ATOM 304 CB VAL A 21 0.388 -9.173 1.460 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.223 -10.001 0.327 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.715 -8.370 2.153 1.00 0.00 C ATOM 0 H VAL A 21 1.770 -8.212 3.151 1.00 0.00 H new ATOM 0 HA VAL A 21 0.319 -10.707 3.015 1.00 0.00 H new ATOM 0 HB VAL A 21 1.135 -8.492 1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.695 -9.336 -0.396 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.560 -10.577 -0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.970 -10.681 0.736 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.188 -7.704 1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.461 -9.053 2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.283 -7.781 2.962 1.00 0.00 H new ATOM 316 N GLY A 22 3.268 -10.796 1.766 1.00 0.00 N ATOM 317 CA GLY A 22 4.234 -11.709 1.092 1.00 0.00 C ATOM 318 C GLY A 22 4.415 -12.974 1.934 1.00 0.00 C ATOM 319 O GLY A 22 4.682 -14.041 1.419 1.00 0.00 O ATOM 0 H GLY A 22 3.681 -9.972 2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.871 -11.970 0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.193 -11.207 0.960 1.00 0.00 H new ATOM 323 N ALA A 23 4.271 -12.863 3.227 1.00 0.00 N ATOM 324 CA ALA A 23 4.436 -14.060 4.103 1.00 0.00 C ATOM 325 C ALA A 23 3.281 -15.041 3.883 1.00 0.00 C ATOM 326 O ALA A 23 3.382 -16.212 4.192 1.00 0.00 O ATOM 327 CB ALA A 23 4.411 -13.513 5.530 1.00 0.00 C ATOM 0 H ALA A 23 4.046 -11.996 3.715 1.00 0.00 H new ATOM 0 HA ALA A 23 5.357 -14.603 3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.527 -14.335 6.237 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.227 -12.803 5.662 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.461 -13.011 5.711 1.00 0.00 H new ATOM 333 N ALA A 24 2.184 -14.572 3.353 1.00 0.00 N ATOM 334 CA ALA A 24 1.024 -15.479 3.116 1.00 0.00 C ATOM 335 C ALA A 24 1.152 -16.153 1.748 1.00 0.00 C ATOM 336 O ALA A 24 0.520 -17.154 1.477 1.00 0.00 O ATOM 337 CB ALA A 24 -0.203 -14.570 3.155 1.00 0.00 C ATOM 0 H ALA A 24 2.041 -13.601 3.074 1.00 0.00 H new ATOM 0 HA ALA A 24 0.963 -16.276 3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.101 -15.164 2.988 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.265 -14.084 4.129 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.119 -13.812 2.376 1.00 0.00 H new ATOM 343 N ALA A 25 1.969 -15.614 0.884 1.00 0.00 N ATOM 344 CA ALA A 25 2.138 -16.225 -0.464 1.00 0.00 C ATOM 345 C ALA A 25 2.994 -17.491 -0.367 1.00 0.00 C ATOM 346 O ALA A 25 3.246 -18.158 -1.350 1.00 0.00 O ATOM 347 CB ALA A 25 2.847 -15.159 -1.297 1.00 0.00 C ATOM 0 H ALA A 25 2.526 -14.777 1.054 1.00 0.00 H new ATOM 0 HA ALA A 25 1.186 -16.519 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.008 -15.535 -2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.232 -14.260 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.808 -14.920 -0.841 1.00 0.00 H new ATOM 353 N VAL A 26 3.446 -17.823 0.812 1.00 0.00 N ATOM 354 CA VAL A 26 4.287 -19.044 0.970 1.00 0.00 C ATOM 355 C VAL A 26 3.475 -20.163 1.630 1.00 0.00 C ATOM 356 O VAL A 26 3.891 -21.304 1.670 1.00 0.00 O ATOM 357 CB VAL A 26 5.441 -18.613 1.875 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.368 -19.805 2.122 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.227 -17.489 1.197 1.00 0.00 C ATOM 0 H VAL A 26 3.270 -17.302 1.671 1.00 0.00 H new ATOM 0 HA VAL A 26 4.641 -19.430 0.014 1.00 0.00 H new ATOM 0 HB VAL A 26 5.044 -18.258 2.826 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.191 -19.498 2.767 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.809 -20.607 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.765 -20.160 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.050 -17.181 1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.624 -17.845 0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.567 -16.640 1.020 1.00 0.00 H new ATOM 369 N THR A 27 2.322 -19.843 2.149 1.00 0.00 N ATOM 370 CA THR A 27 1.485 -20.888 2.807 1.00 0.00 C ATOM 371 C THR A 27 0.365 -21.341 1.868 1.00 0.00 C ATOM 372 O THR A 27 -0.115 -22.454 1.949 1.00 0.00 O ATOM 373 CB THR A 27 0.905 -20.203 4.045 1.00 0.00 C ATOM 374 OG1 THR A 27 0.139 -21.142 4.787 1.00 0.00 O ATOM 375 CG2 THR A 27 0.010 -19.040 3.614 1.00 0.00 C ATOM 0 H THR A 27 1.923 -18.904 2.147 1.00 0.00 H new ATOM 0 HA THR A 27 2.060 -21.778 3.063 1.00 0.00 H new ATOM 0 HB THR A 27 1.717 -19.823 4.665 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.233 -20.706 5.582 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.403 -18.552 4.497 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.598 -18.321 3.044 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.803 -19.417 2.994 1.00 0.00 H new