USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 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 Set 1.1: A 15 SER OG : rot 129:sc= 0.762 USER MOD Set 1.2: A 24 TYR OH : rot 150:sc= -0.19 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.572 F(o=-1.9,f=-0.57) USER MOD Single : A 20 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.056) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0526 F(o=-2,f=-0.053) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 4.604 -1.042 1.500 1.00 2.48 N ATOM 180 CA PHE A 13 4.870 -2.139 0.573 1.00 2.60 C ATOM 181 C PHE A 13 6.056 -2.968 1.066 1.00 2.06 C ATOM 182 O PHE A 13 6.149 -3.280 2.254 1.00 2.38 O ATOM 183 CB PHE A 13 5.145 -1.586 -0.830 1.00 3.45 C ATOM 184 CG PHE A 13 4.722 -2.508 -1.941 1.00 4.04 C ATOM 185 CD1 PHE A 13 3.392 -2.865 -2.093 1.00 4.44 C ATOM 186 CD2 PHE A 13 5.653 -3.014 -2.834 1.00 4.66 C ATOM 187 CE1 PHE A 13 2.998 -3.710 -3.114 1.00 5.33 C ATOM 188 CE2 PHE A 13 5.265 -3.859 -3.857 1.00 5.49 C ATOM 189 CZ PHE A 13 3.937 -4.208 -3.996 1.00 5.79 C ATOM 0 HA PHE A 13 3.993 -2.785 0.525 1.00 2.60 H new ATOM 0 HB2 PHE A 13 4.626 -0.634 -0.943 1.00 3.45 H new ATOM 0 HB3 PHE A 13 6.211 -1.381 -0.927 1.00 3.45 H new ATOM 0 HD1 PHE A 13 2.654 -2.479 -1.406 1.00 4.44 H new ATOM 0 HD2 PHE A 13 6.694 -2.745 -2.730 1.00 4.66 H new ATOM 0 HE1 PHE A 13 1.958 -3.980 -3.222 1.00 5.33 H new ATOM 0 HE2 PHE A 13 6.000 -4.246 -4.547 1.00 5.49 H new ATOM 0 HZ PHE A 13 3.632 -4.870 -4.793 1.00 5.79 H new ATOM 199 N GLU A 14 6.955 -3.328 0.150 1.00 2.04 N ATOM 200 CA GLU A 14 8.138 -4.110 0.494 1.00 2.10 C ATOM 201 C GLU A 14 7.750 -5.509 0.969 1.00 2.18 C ATOM 202 O GLU A 14 8.394 -6.078 1.851 1.00 2.76 O ATOM 203 CB GLU A 14 8.949 -3.387 1.575 1.00 2.40 C ATOM 204 CG GLU A 14 10.398 -3.831 1.658 1.00 3.05 C ATOM 205 CD GLU A 14 11.118 -3.243 2.857 1.00 3.61 C ATOM 206 OE1 GLU A 14 11.479 -2.048 2.805 1.00 4.14 O ATOM 207 OE2 GLU A 14 11.324 -3.977 3.846 1.00 3.89 O ATOM 0 H GLU A 14 6.884 -3.088 -0.839 1.00 2.04 H new ATOM 0 HA GLU A 14 8.752 -4.215 -0.401 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.918 -2.315 1.382 1.00 2.40 H new ATOM 0 HB3 GLU A 14 8.473 -3.550 2.542 1.00 2.40 H new ATOM 0 HG2 GLU A 14 10.439 -4.919 1.711 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.918 -3.537 0.746 1.00 3.05 H new ATOM 214 N SER A 15 6.696 -6.064 0.373 1.00 2.07 N ATOM 215 CA SER A 15 6.226 -7.397 0.741 1.00 2.41 C ATOM 216 C SER A 15 5.879 -8.225 -0.496 1.00 1.74 C ATOM 217 O SER A 15 6.089 -7.788 -1.627 1.00 1.50 O ATOM 218 CB SER A 15 5.012 -7.293 1.661 1.00 3.26 C ATOM 219 OG SER A 15 5.322 -6.559 2.832 1.00 3.94 O ATOM 0 H SER A 15 6.154 -5.613 -0.364 1.00 2.07 H new ATOM 0 HA SER A 15 7.034 -7.903 1.270 1.00 2.41 H new ATOM 0 HB2 SER A 15 4.191 -6.810 1.132 1.00 3.26 H new ATOM 0 HB3 SER A 15 4.671 -8.292 1.934 1.00 3.26 H new ATOM 0 HG SER A 15 4.653 -5.855 2.964 1.00 3.94 H new ATOM 225 N ILE A 16 5.348 -9.425 -0.268 1.00 1.74 N ATOM 226 CA ILE A 16 4.973 -10.324 -1.357 1.00 1.55 C ATOM 227 C ILE A 16 3.958 -9.671 -2.292 1.00 1.46 C ATOM 228 O ILE A 16 4.151 -9.646 -3.509 1.00 1.88 O ATOM 229 CB ILE A 16 4.383 -11.645 -0.820 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.375 -12.329 0.127 1.00 2.50 C ATOM 231 CG2 ILE A 16 4.022 -12.571 -1.975 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.770 -13.469 0.917 1.00 2.80 C ATOM 0 H ILE A 16 5.168 -9.798 0.664 1.00 1.74 H new ATOM 0 HA ILE A 16 5.886 -10.540 -1.912 1.00 1.55 H new ATOM 0 HB ILE A 16 3.475 -11.418 -0.261 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.217 -12.707 -0.453 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.772 -11.588 0.821 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.607 -13.499 -1.581 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.284 -12.086 -2.614 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.916 -12.792 -2.557 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.530 -13.906 1.566 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.946 -13.094 1.524 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.398 -14.230 0.231 1.00 2.80 H new ATOM 244 N ALA A 17 2.875 -9.153 -1.716 1.00 1.37 N ATOM 245 CA ALA A 17 1.825 -8.496 -2.492 1.00 1.86 C ATOM 246 C ALA A 17 1.170 -9.464 -3.476 1.00 1.46 C ATOM 247 O ALA A 17 1.517 -10.644 -3.523 1.00 1.81 O ATOM 248 CB ALA A 17 2.385 -7.289 -3.229 1.00 2.89 C ATOM 0 H ALA A 17 2.701 -9.176 -0.711 1.00 1.37 H new ATOM 0 HA ALA A 17 1.058 -8.158 -1.795 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.590 -6.811 -3.802 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.790 -6.579 -2.508 1.00 2.89 H new ATOM 0 HB3 ALA A 17 3.177 -7.611 -3.906 1.00 2.89 H new ATOM 254 N ASP A 18 0.217 -8.950 -4.252 1.00 1.71 N ATOM 255 CA ASP A 18 -0.505 -9.747 -5.243 1.00 1.87 C ATOM 256 C ASP A 18 -1.386 -10.799 -4.573 1.00 1.91 C ATOM 257 O ASP A 18 -1.924 -11.685 -5.238 1.00 2.38 O ATOM 258 CB ASP A 18 0.469 -10.419 -6.219 1.00 2.38 C ATOM 259 CG ASP A 18 1.226 -9.414 -7.063 1.00 3.21 C ATOM 260 OD1 ASP A 18 2.230 -8.860 -6.569 1.00 3.80 O ATOM 261 OD2 ASP A 18 0.817 -9.181 -8.220 1.00 3.72 O ATOM 0 H ASP A 18 -0.076 -7.974 -4.212 1.00 1.71 H new ATOM 0 HA ASP A 18 -1.148 -9.068 -5.803 1.00 1.87 H new ATOM 0 HB2 ASP A 18 1.179 -11.027 -5.658 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -0.083 -11.095 -6.872 1.00 2.38 H new ATOM 266 N ASN A 19 -1.534 -10.688 -3.257 1.00 1.61 N ATOM 267 CA ASN A 19 -2.351 -11.617 -2.494 1.00 1.80 C ATOM 268 C ASN A 19 -2.495 -11.155 -1.047 1.00 1.58 C ATOM 269 O ASN A 19 -3.155 -11.810 -0.240 1.00 1.87 O ATOM 270 CB ASN A 19 -1.737 -13.011 -2.527 1.00 2.11 C ATOM 271 CG ASN A 19 -0.397 -13.076 -1.821 1.00 1.90 C ATOM 272 OD1 ASN A 19 0.679 -12.937 -2.585 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -0.331 -13.259 -0.605 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.095 -9.958 -2.696 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.340 -11.648 -2.951 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.424 -13.717 -2.060 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.613 -13.325 -3.564 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -1.186 -13.360 -0.057 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.578 -13.309 -0.145 1.00 2.02 H new ATOM 280 N ASN A 20 -1.879 -10.022 -0.729 1.00 1.29 N ATOM 281 CA ASN A 20 -1.934 -9.477 0.620 1.00 1.36 C ATOM 282 C ASN A 20 -1.936 -7.954 0.580 1.00 1.25 C ATOM 283 O ASN A 20 -2.504 -7.301 1.454 1.00 1.53 O ATOM 284 CB ASN A 20 -0.748 -9.984 1.446 1.00 1.61 C ATOM 285 CG ASN A 20 -0.832 -9.565 2.900 1.00 1.93 C ATOM 286 OD1 ASN A 20 -1.405 -10.272 3.731 1.00 2.53 O ATOM 287 ND2 ASN A 20 -0.256 -8.412 3.218 1.00 2.02 N ATOM 0 H ASN A 20 -1.336 -9.464 -1.388 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.858 -9.812 1.091 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -0.706 -11.072 1.386 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.179 -9.606 1.015 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.277 -8.080 4.182 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.208 -7.858 2.498 1.00 2.02 H new ATOM 294 N ASP A 21 -1.297 -7.396 -0.444 1.00 1.13 N ATOM 295 CA ASP A 21 -1.230 -5.950 -0.612 1.00 1.25 C ATOM 296 C ASP A 21 -2.629 -5.368 -0.733 1.00 1.18 C ATOM 297 O ASP A 21 -2.902 -4.272 -0.243 1.00 1.35 O ATOM 298 CB ASP A 21 -0.414 -5.590 -1.854 1.00 1.55 C ATOM 299 CG ASP A 21 -1.090 -6.030 -3.138 1.00 2.32 C ATOM 300 OD1 ASP A 21 -1.563 -7.185 -3.194 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.141 -5.223 -4.090 1.00 2.98 O ATOM 0 H ASP A 21 -0.817 -7.926 -1.171 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.741 -5.527 0.266 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.255 -4.512 -1.881 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.569 -6.055 -1.787 1.00 1.55 H new ATOM 306 N ASP A 22 -3.518 -6.110 -1.385 1.00 1.15 N ATOM 307 CA ASP A 22 -4.892 -5.675 -1.562 1.00 1.37 C ATOM 308 C ASP A 22 -5.659 -5.740 -0.243 1.00 1.28 C ATOM 309 O ASP A 22 -6.883 -5.614 -0.221 1.00 1.60 O ATOM 310 CB ASP A 22 -5.572 -6.547 -2.616 1.00 1.75 C ATOM 311 CG ASP A 22 -6.084 -7.856 -2.044 1.00 2.48 C ATOM 312 OD1 ASP A 22 -5.292 -8.818 -1.961 1.00 2.91 O ATOM 313 OD2 ASP A 22 -7.278 -7.919 -1.681 1.00 3.05 O ATOM 0 H ASP A 22 -3.307 -7.018 -1.799 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.891 -4.638 -1.898 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -6.403 -5.997 -3.057 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.866 -6.757 -3.420 1.00 1.75 H new ATOM 318 N SER A 23 -4.928 -5.932 0.854 1.00 1.06 N ATOM 319 CA SER A 23 -5.539 -6.018 2.173 1.00 1.28 C ATOM 320 C SER A 23 -4.956 -4.978 3.129 1.00 1.19 C ATOM 321 O SER A 23 -5.680 -4.419 3.953 1.00 1.48 O ATOM 322 CB SER A 23 -5.349 -7.421 2.751 1.00 1.69 C ATOM 323 OG SER A 23 -5.952 -7.532 4.028 1.00 1.83 O ATOM 0 H SER A 23 -3.913 -6.031 0.852 1.00 1.06 H new ATOM 0 HA SER A 23 -6.604 -5.813 2.061 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.783 -8.158 2.075 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.285 -7.645 2.827 1.00 1.69 H new ATOM 0 HG SER A 23 -5.818 -8.439 4.375 1.00 1.83 H new ATOM 329 N TYR A 24 -3.651 -4.717 3.023 1.00 1.12 N ATOM 330 CA TYR A 24 -3.008 -3.741 3.905 1.00 1.37 C ATOM 331 C TYR A 24 -2.405 -2.575 3.127 1.00 1.32 C ATOM 332 O TYR A 24 -2.309 -1.461 3.646 1.00 1.59 O ATOM 333 CB TYR A 24 -1.930 -4.412 4.766 1.00 1.87 C ATOM 334 CG TYR A 24 -0.593 -4.601 4.083 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.498 -5.355 2.920 1.00 2.33 C ATOM 336 CD2 TYR A 24 0.566 -4.028 4.589 1.00 2.07 C ATOM 337 CE1 TYR A 24 0.713 -5.533 2.283 1.00 2.56 C ATOM 338 CE2 TYR A 24 1.782 -4.204 3.956 1.00 2.53 C ATOM 339 CZ TYR A 24 1.877 -4.941 2.854 1.00 2.61 C ATOM 340 OH TYR A 24 3.059 -5.135 2.175 1.00 3.15 O ATOM 0 H TYR A 24 -3.028 -5.159 2.347 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.785 -3.340 4.555 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.781 -3.815 5.665 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -2.298 -5.386 5.088 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -1.387 -5.809 2.508 1.00 2.33 H new ATOM 0 HD2 TYR A 24 0.517 -3.436 5.491 1.00 2.07 H new ATOM 0 HE1 TYR A 24 0.777 -6.109 1.371 1.00 2.56 H new ATOM 0 HE2 TYR A 24 2.667 -3.736 4.362 1.00 2.53 H new ATOM 0 HH TYR A 24 3.651 -4.368 2.324 1.00 3.15 H new ATOM 350 N PHE A 25 -2.001 -2.827 1.890 1.00 1.15 N ATOM 351 CA PHE A 25 -1.409 -1.783 1.061 1.00 1.31 C ATOM 352 C PHE A 25 -2.488 -0.924 0.429 1.00 1.30 C ATOM 353 O PHE A 25 -2.343 0.293 0.309 1.00 1.54 O ATOM 354 CB PHE A 25 -0.548 -2.392 -0.039 1.00 1.50 C ATOM 355 CG PHE A 25 0.347 -1.390 -0.705 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.288 -0.682 0.025 1.00 3.40 C ATOM 357 CD2 PHE A 25 0.247 -1.162 -2.066 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.114 0.239 -0.594 1.00 4.43 C ATOM 359 CE2 PHE A 25 1.069 -0.245 -2.691 1.00 4.06 C ATOM 360 CZ PHE A 25 2.008 0.474 -1.925 1.00 4.66 C ATOM 0 H PHE A 25 -2.071 -3.739 1.439 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.785 -1.163 1.705 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.061 -3.190 0.384 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -1.195 -2.848 -0.789 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.378 -0.851 1.088 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -0.482 -1.708 -2.646 1.00 3.02 H new ATOM 0 HE1 PHE A 25 2.849 0.775 -0.012 1.00 4.43 H new ATOM 0 HE2 PHE A 25 0.993 -0.081 -3.756 1.00 4.06 H new ATOM 0 HZ PHE A 25 2.642 1.210 -2.397 1.00 4.66 H new ATOM 370 N GLN A 26 -3.572 -1.569 0.022 1.00 1.20 N ATOM 371 CA GLN A 26 -4.676 -0.875 -0.611 1.00 1.44 C ATOM 372 C GLN A 26 -5.851 -0.730 0.350 1.00 1.38 C ATOM 373 O GLN A 26 -6.477 0.329 0.427 1.00 1.69 O ATOM 374 CB GLN A 26 -5.115 -1.628 -1.868 1.00 1.78 C ATOM 375 CG GLN A 26 -4.006 -1.796 -2.895 1.00 2.32 C ATOM 376 CD GLN A 26 -4.472 -2.511 -4.149 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.438 -3.411 -3.997 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -3.966 -2.260 -5.243 1.00 3.30 N flip ATOM 0 H GLN A 26 -3.707 -2.575 0.121 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.339 0.123 -0.890 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.485 -2.612 -1.581 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.948 -1.096 -2.328 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -3.615 -0.815 -3.165 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -3.184 -2.355 -2.448 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -3.226 -1.561 -5.315 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.286 -2.751 -6.078 1.00 3.30 H new ATOM 387 N ARG A 27 -6.141 -1.803 1.080 1.00 1.20 N ATOM 388 CA ARG A 27 -7.239 -1.811 2.042 1.00 1.45 C ATOM 389 C ARG A 27 -8.562 -1.487 1.360 1.00 1.35 C ATOM 390 O ARG A 27 -9.343 -0.666 1.843 1.00 1.64 O ATOM 391 CB ARG A 27 -6.962 -0.817 3.171 1.00 2.15 C ATOM 392 CG ARG A 27 -5.639 -1.057 3.879 1.00 3.08 C ATOM 393 CD ARG A 27 -5.394 -0.027 4.968 1.00 3.84 C ATOM 394 NE ARG A 27 -6.365 -0.136 6.053 1.00 4.47 N ATOM 395 CZ ARG A 27 -6.162 0.344 7.277 1.00 5.31 C ATOM 396 NH1 ARG A 27 -5.026 0.962 7.572 1.00 5.62 N ATOM 397 NH2 ARG A 27 -7.096 0.204 8.208 1.00 6.11 N ATOM 0 H ARG A 27 -5.628 -2.683 1.023 1.00 1.20 H new ATOM 0 HA ARG A 27 -7.314 -2.812 2.467 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.969 0.194 2.764 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.770 -0.873 3.900 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -5.635 -2.056 4.315 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.826 -1.022 3.154 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -4.388 -0.154 5.368 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -5.442 0.973 4.538 1.00 3.84 H new ATOM 0 HE ARG A 27 -7.249 -0.607 5.862 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -4.304 1.071 6.859 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -4.874 1.329 8.512 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -7.970 -0.272 7.986 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -6.940 0.572 9.146 1.00 6.11 H new