USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 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 -130:sc= -0.323 USER MOD Set 1.2: A 20 ASN : amide:sc= -0.66! K(o=-0.0049!,f=1.3) USER MOD Set 1.3: A 24 TYR OH : rot 11:sc= 0.978 USER MOD Single : A 19 ASN : amide:sc= -2.39 K(o=-2.4,f=-0.51) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 5.314 -0.118 4.165 1.00 2.48 N ATOM 180 CA PHE A 13 5.349 -1.561 3.977 1.00 2.60 C ATOM 181 C PHE A 13 5.329 -1.901 2.494 1.00 2.06 C ATOM 182 O PHE A 13 5.067 -1.037 1.657 1.00 2.38 O ATOM 183 CB PHE A 13 4.164 -2.221 4.681 1.00 3.45 C ATOM 184 CG PHE A 13 4.509 -3.522 5.347 1.00 4.04 C ATOM 185 CD1 PHE A 13 4.406 -4.719 4.658 1.00 4.44 C ATOM 186 CD2 PHE A 13 4.933 -3.547 6.666 1.00 4.66 C ATOM 187 CE1 PHE A 13 4.723 -5.917 5.270 1.00 5.33 C ATOM 188 CE2 PHE A 13 5.251 -4.742 7.285 1.00 5.49 C ATOM 189 CZ PHE A 13 5.145 -5.928 6.585 1.00 5.79 C ATOM 0 HA PHE A 13 6.272 -1.943 4.414 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.767 -1.534 5.428 1.00 3.45 H new ATOM 0 HB3 PHE A 13 3.370 -2.394 3.954 1.00 3.45 H new ATOM 0 HD1 PHE A 13 4.074 -4.716 3.630 1.00 4.44 H new ATOM 0 HD2 PHE A 13 5.016 -2.622 7.217 1.00 4.66 H new ATOM 0 HE1 PHE A 13 4.641 -6.843 4.721 1.00 5.33 H new ATOM 0 HE2 PHE A 13 5.581 -4.748 8.313 1.00 5.49 H new ATOM 0 HZ PHE A 13 5.392 -6.863 7.066 1.00 5.79 H new ATOM 199 N GLU A 14 5.605 -3.157 2.172 1.00 2.04 N ATOM 200 CA GLU A 14 5.616 -3.601 0.792 1.00 2.10 C ATOM 201 C GLU A 14 5.746 -5.120 0.713 1.00 2.18 C ATOM 202 O GLU A 14 6.837 -5.652 0.500 1.00 2.76 O ATOM 203 CB GLU A 14 6.761 -2.930 0.039 1.00 2.40 C ATOM 204 CG GLU A 14 6.709 -3.156 -1.456 1.00 3.05 C ATOM 205 CD GLU A 14 7.872 -2.518 -2.187 1.00 3.61 C ATOM 206 OE1 GLU A 14 7.809 -1.299 -2.456 1.00 4.14 O ATOM 207 OE2 GLU A 14 8.848 -3.236 -2.492 1.00 3.89 O ATOM 0 H GLU A 14 5.824 -3.885 2.852 1.00 2.04 H new ATOM 0 HA GLU A 14 4.671 -3.317 0.328 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.739 -1.859 0.238 1.00 2.40 H new ATOM 0 HB3 GLU A 14 7.709 -3.306 0.423 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.703 -4.227 -1.657 1.00 3.05 H new ATOM 0 HG3 GLU A 14 5.775 -2.753 -1.847 1.00 3.05 H new ATOM 214 N SER A 15 4.625 -5.810 0.899 1.00 2.07 N ATOM 215 CA SER A 15 4.602 -7.268 0.852 1.00 2.41 C ATOM 216 C SER A 15 4.595 -7.768 -0.592 1.00 1.74 C ATOM 217 O SER A 15 4.799 -6.994 -1.528 1.00 1.50 O ATOM 218 CB SER A 15 3.375 -7.798 1.599 1.00 3.26 C ATOM 219 OG SER A 15 3.285 -7.232 2.893 1.00 3.94 O ATOM 0 H SER A 15 3.718 -5.381 1.084 1.00 2.07 H new ATOM 0 HA SER A 15 5.504 -7.640 1.337 1.00 2.41 H new ATOM 0 HB2 SER A 15 2.472 -7.566 1.033 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.433 -8.884 1.676 1.00 3.26 H new ATOM 0 HG SER A 15 3.155 -7.944 3.553 1.00 3.94 H new ATOM 225 N ILE A 16 4.357 -9.067 -0.763 1.00 1.74 N ATOM 226 CA ILE A 16 4.325 -9.676 -2.088 1.00 1.55 C ATOM 227 C ILE A 16 3.226 -9.053 -2.950 1.00 1.46 C ATOM 228 O ILE A 16 3.308 -9.065 -4.179 1.00 1.88 O ATOM 229 CB ILE A 16 4.104 -11.207 -1.995 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.334 -11.897 -1.393 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.791 -11.794 -3.365 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.479 -11.712 0.102 1.00 2.80 C ATOM 0 H ILE A 16 4.183 -9.718 0.003 1.00 1.74 H new ATOM 0 HA ILE A 16 5.292 -9.488 -2.554 1.00 1.55 H new ATOM 0 HB ILE A 16 3.250 -11.383 -1.340 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.282 -12.963 -1.613 1.00 2.50 H new ATOM 0 HG13 ILE A 16 6.228 -11.513 -1.884 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.640 -12.870 -3.274 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.886 -11.333 -3.760 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.623 -11.600 -4.042 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.373 -12.231 0.448 1.00 2.80 H new ATOM 0 HD12 ILE A 16 5.565 -10.650 0.331 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.604 -12.122 0.606 1.00 2.80 H new ATOM 244 N ALA A 17 2.206 -8.507 -2.292 1.00 1.37 N ATOM 245 CA ALA A 17 1.082 -7.873 -2.980 1.00 1.86 C ATOM 246 C ALA A 17 0.255 -8.891 -3.756 1.00 1.46 C ATOM 247 O ALA A 17 0.703 -10.011 -4.004 1.00 1.81 O ATOM 248 CB ALA A 17 1.572 -6.767 -3.905 1.00 2.89 C ATOM 0 H ALA A 17 2.134 -8.491 -1.275 1.00 1.37 H new ATOM 0 HA ALA A 17 0.438 -7.432 -2.220 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.720 -6.308 -4.407 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.099 -6.012 -3.322 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.248 -7.188 -4.649 1.00 2.89 H new ATOM 254 N ASP A 18 -0.958 -8.486 -4.133 1.00 1.71 N ATOM 255 CA ASP A 18 -1.876 -9.346 -4.883 1.00 1.87 C ATOM 256 C ASP A 18 -2.379 -10.499 -4.023 1.00 1.91 C ATOM 257 O ASP A 18 -3.063 -11.399 -4.512 1.00 2.38 O ATOM 258 CB ASP A 18 -1.206 -9.887 -6.149 1.00 2.38 C ATOM 259 CG ASP A 18 -0.800 -8.784 -7.108 1.00 3.21 C ATOM 260 OD1 ASP A 18 0.236 -8.133 -6.859 1.00 3.80 O ATOM 261 OD2 ASP A 18 -1.518 -8.574 -8.109 1.00 3.72 O ATOM 0 H ASP A 18 -1.331 -7.559 -3.929 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.732 -8.737 -5.174 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -0.325 -10.465 -5.871 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -1.889 -10.570 -6.654 1.00 2.38 H new ATOM 266 N ASN A 19 -2.042 -10.461 -2.739 1.00 1.61 N ATOM 267 CA ASN A 19 -2.461 -11.494 -1.805 1.00 1.80 C ATOM 268 C ASN A 19 -2.186 -11.074 -0.363 1.00 1.58 C ATOM 269 O ASN A 19 -2.307 -11.882 0.560 1.00 1.87 O ATOM 270 CB ASN A 19 -1.736 -12.800 -2.108 1.00 2.11 C ATOM 271 CG ASN A 19 -0.237 -12.700 -1.902 1.00 1.90 C ATOM 272 OD1 ASN A 19 0.264 -12.913 -0.797 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.487 -12.380 -2.966 1.00 2.02 N ATOM 0 H ASN A 19 -1.477 -9.721 -2.322 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.535 -11.640 -1.923 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.134 -13.588 -1.469 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.938 -13.092 -3.139 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.501 -12.302 -2.888 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.030 -12.212 -3.862 1.00 2.02 H new ATOM 280 N ASN A 20 -1.823 -9.809 -0.170 1.00 1.29 N ATOM 281 CA ASN A 20 -1.527 -9.298 1.162 1.00 1.36 C ATOM 282 C ASN A 20 -1.689 -7.783 1.217 1.00 1.25 C ATOM 283 O ASN A 20 -2.134 -7.232 2.220 1.00 1.53 O ATOM 284 CB ASN A 20 -0.106 -9.677 1.565 1.00 1.61 C ATOM 285 CG ASN A 20 0.267 -9.118 2.919 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.296 -9.836 3.919 1.00 2.53 O ATOM 287 ND2 ASN A 20 0.536 -7.821 2.961 1.00 2.02 N ATOM 0 H ASN A 20 -1.727 -9.122 -0.918 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.234 -9.746 1.860 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -0.012 -10.763 1.583 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.594 -9.308 0.815 1.00 1.61 H new ATOM 0 HD21 ASN A 20 0.779 -7.379 3.848 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.500 -7.265 2.107 1.00 2.02 H new ATOM 294 N ASP A 21 -1.307 -7.113 0.138 1.00 1.13 N ATOM 295 CA ASP A 21 -1.417 -5.667 0.058 1.00 1.25 C ATOM 296 C ASP A 21 -2.880 -5.263 0.030 1.00 1.18 C ATOM 297 O ASP A 21 -3.279 -4.282 0.657 1.00 1.35 O ATOM 298 CB ASP A 21 -0.688 -5.149 -1.182 1.00 1.55 C ATOM 299 CG ASP A 21 0.817 -5.304 -1.071 1.00 2.32 C ATOM 300 OD1 ASP A 21 1.269 -6.218 -0.350 1.00 2.65 O ATOM 301 OD2 ASP A 21 1.543 -4.510 -1.704 1.00 2.98 O ATOM 0 H ASP A 21 -0.917 -7.552 -0.696 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.950 -5.223 0.937 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -1.043 -5.687 -2.061 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.933 -4.097 -1.332 1.00 1.55 H new ATOM 306 N ASP A 22 -3.684 -6.036 -0.692 1.00 1.15 N ATOM 307 CA ASP A 22 -5.109 -5.776 -0.779 1.00 1.37 C ATOM 308 C ASP A 22 -5.732 -5.831 0.613 1.00 1.28 C ATOM 309 O ASP A 22 -6.908 -5.516 0.795 1.00 1.60 O ATOM 310 CB ASP A 22 -5.767 -6.807 -1.692 1.00 1.75 C ATOM 311 CG ASP A 22 -5.974 -8.144 -1.005 1.00 2.48 C ATOM 312 OD1 ASP A 22 -5.032 -8.964 -1.004 1.00 2.91 O ATOM 313 OD2 ASP A 22 -7.080 -8.370 -0.468 1.00 3.05 O ATOM 0 H ASP A 22 -3.369 -6.847 -1.224 1.00 1.15 H new ATOM 0 HA ASP A 22 -5.268 -4.782 -1.196 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -6.729 -6.424 -2.032 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.149 -6.950 -2.578 1.00 1.75 H new ATOM 318 N SER A 23 -4.923 -6.235 1.590 1.00 1.06 N ATOM 319 CA SER A 23 -5.371 -6.334 2.969 1.00 1.28 C ATOM 320 C SER A 23 -5.153 -5.018 3.704 1.00 1.19 C ATOM 321 O SER A 23 -6.032 -4.566 4.440 1.00 1.48 O ATOM 322 CB SER A 23 -4.634 -7.461 3.690 1.00 1.69 C ATOM 323 OG SER A 23 -4.852 -8.706 3.050 1.00 1.83 O ATOM 0 H SER A 23 -3.948 -6.500 1.446 1.00 1.06 H new ATOM 0 HA SER A 23 -6.438 -6.556 2.962 1.00 1.28 H new ATOM 0 HB2 SER A 23 -3.566 -7.244 3.715 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.972 -7.517 4.725 1.00 1.69 H new ATOM 0 HG SER A 23 -4.368 -9.410 3.530 1.00 1.83 H new ATOM 329 N TYR A 24 -3.985 -4.395 3.514 1.00 1.12 N ATOM 330 CA TYR A 24 -3.713 -3.129 4.193 1.00 1.37 C ATOM 331 C TYR A 24 -2.868 -2.157 3.363 1.00 1.32 C ATOM 332 O TYR A 24 -2.887 -0.954 3.620 1.00 1.59 O ATOM 333 CB TYR A 24 -3.051 -3.372 5.550 1.00 1.87 C ATOM 334 CG TYR A 24 -1.830 -4.265 5.514 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.589 -3.765 5.137 1.00 2.33 C ATOM 336 CD2 TYR A 24 -1.915 -5.601 5.878 1.00 2.07 C ATOM 337 CE1 TYR A 24 0.532 -4.575 5.121 1.00 2.56 C ATOM 338 CE2 TYR A 24 -0.799 -6.416 5.867 1.00 2.53 C ATOM 339 CZ TYR A 24 0.422 -5.898 5.488 1.00 2.61 C ATOM 340 OH TYR A 24 1.536 -6.706 5.478 1.00 3.15 O ATOM 0 H TYR A 24 -3.234 -4.736 2.914 1.00 1.12 H new ATOM 0 HA TYR A 24 -4.684 -2.654 4.337 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.767 -2.410 5.976 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -3.786 -3.814 6.222 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.499 -2.727 4.852 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -2.869 -6.011 6.175 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.489 -4.172 4.822 1.00 2.56 H new ATOM 0 HE2 TYR A 24 -0.882 -7.454 6.154 1.00 2.53 H new ATOM 0 HH TYR A 24 2.338 -6.156 5.360 1.00 3.15 H new ATOM 350 N PHE A 25 -2.136 -2.659 2.375 1.00 1.15 N ATOM 351 CA PHE A 25 -1.304 -1.789 1.546 1.00 1.31 C ATOM 352 C PHE A 25 -2.060 -1.346 0.300 1.00 1.30 C ATOM 353 O PHE A 25 -2.430 -0.180 0.166 1.00 1.54 O ATOM 354 CB PHE A 25 -0.008 -2.494 1.143 1.00 1.50 C ATOM 355 CG PHE A 25 0.927 -1.613 0.362 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.772 -0.730 1.013 1.00 3.40 C ATOM 357 CD2 PHE A 25 0.959 -1.668 -1.021 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.630 0.084 0.299 1.00 4.43 C ATOM 359 CE2 PHE A 25 1.815 -0.857 -1.742 1.00 4.06 C ATOM 360 CZ PHE A 25 2.653 0.020 -1.080 1.00 4.66 C ATOM 0 H PHE A 25 -2.100 -3.648 2.129 1.00 1.15 H new ATOM 0 HA PHE A 25 -1.053 -0.909 2.138 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.500 -2.847 2.040 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.251 -3.374 0.547 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.760 -0.677 2.092 1.00 3.40 H new ATOM 0 HD2 PHE A 25 0.307 -2.353 -1.543 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.282 0.770 0.819 1.00 4.43 H new ATOM 0 HE2 PHE A 25 1.829 -0.909 -2.821 1.00 4.06 H new ATOM 0 HZ PHE A 25 3.324 0.654 -1.640 1.00 4.66 H new ATOM 370 N GLN A 26 -2.289 -2.288 -0.609 1.00 1.20 N ATOM 371 CA GLN A 26 -3.002 -2.003 -1.845 1.00 1.44 C ATOM 372 C GLN A 26 -4.428 -1.545 -1.556 1.00 1.38 C ATOM 373 O GLN A 26 -4.863 -0.499 -2.037 1.00 1.69 O ATOM 374 CB GLN A 26 -3.017 -3.243 -2.741 1.00 1.78 C ATOM 375 CG GLN A 26 -3.696 -3.018 -4.080 1.00 2.32 C ATOM 376 CD GLN A 26 -3.554 -4.203 -5.015 1.00 2.63 C ATOM 377 OE1 GLN A 26 -2.598 -4.288 -5.786 1.00 2.84 O ATOM 378 NE2 GLN A 26 -4.508 -5.125 -4.954 1.00 3.30 N ATOM 0 H GLN A 26 -1.989 -3.258 -0.511 1.00 1.20 H new ATOM 0 HA GLN A 26 -2.483 -1.196 -2.363 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -1.991 -3.569 -2.914 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.525 -4.053 -2.217 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.754 -2.814 -3.916 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -3.271 -2.133 -4.554 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -5.283 -5.015 -4.300 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.466 -5.943 -5.561 1.00 3.30 H new ATOM 387 N ARG A 27 -5.150 -2.338 -0.766 1.00 1.20 N ATOM 388 CA ARG A 27 -6.529 -2.017 -0.401 1.00 1.45 C ATOM 389 C ARG A 27 -7.409 -1.845 -1.637 1.00 1.35 C ATOM 390 O ARG A 27 -7.861 -0.740 -1.942 1.00 1.64 O ATOM 391 CB ARG A 27 -6.577 -0.748 0.457 1.00 2.15 C ATOM 392 CG ARG A 27 -6.026 -0.935 1.862 1.00 3.08 C ATOM 393 CD ARG A 27 -6.859 -1.926 2.662 1.00 3.84 C ATOM 394 NE ARG A 27 -8.286 -1.621 2.598 1.00 4.47 N ATOM 395 CZ ARG A 27 -9.241 -2.513 2.843 1.00 5.31 C ATOM 396 NH1 ARG A 27 -8.921 -3.758 3.168 1.00 5.62 N ATOM 397 NH2 ARG A 27 -10.518 -2.162 2.765 1.00 6.11 N ATOM 0 H ARG A 27 -4.802 -3.209 -0.366 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.918 -2.854 0.178 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.012 0.039 -0.043 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.610 -0.405 0.524 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -4.996 -1.286 1.806 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -6.008 0.025 2.377 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -6.687 -2.933 2.283 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.533 -1.917 3.702 1.00 3.84 H new ATOM 0 HE ARG A 27 -8.565 -0.671 2.352 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -7.941 -4.033 3.230 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -9.655 -4.441 3.356 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -10.770 -1.205 2.516 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -11.248 -2.849 2.954 1.00 6.11 H new