USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0071 X(o=-0.0071,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot -1:sc= 0.71 USER MOD Single : A 23 GLN : amide:sc= -0.0305 X(o=-0.031,f=-0.058) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 6.281 0.154 0.413 1.00 0.00 N ATOM 182 CA TRP A 11 5.546 -0.751 -0.523 1.00 0.00 C ATOM 183 C TRP A 11 4.504 -1.583 0.225 1.00 0.00 C ATOM 184 O TRP A 11 3.364 -1.621 -0.189 1.00 0.00 O ATOM 185 CB TRP A 11 6.568 -1.708 -1.148 1.00 0.00 C ATOM 186 CG TRP A 11 6.429 -1.774 -2.637 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.474 -1.996 -3.459 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.254 -1.637 -3.496 1.00 0.00 C ATOM 189 NE1 TRP A 11 7.030 -2.000 -4.767 1.00 0.00 N ATOM 190 CE2 TRP A 11 5.669 -1.783 -4.843 1.00 0.00 C ATOM 191 CE3 TRP A 11 3.890 -1.401 -3.251 1.00 0.00 C ATOM 192 CZ2 TRP A 11 4.758 -1.698 -5.901 1.00 0.00 C ATOM 193 CZ3 TRP A 11 2.975 -1.315 -4.307 1.00 0.00 C ATOM 194 CH2 TRP A 11 3.406 -1.462 -5.630 1.00 0.00 C ATOM 0 HA TRP A 11 5.038 -0.151 -1.278 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.576 -1.382 -0.891 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.438 -2.705 -0.726 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.496 -2.147 -3.145 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.633 -2.145 -5.577 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.543 -1.285 -2.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.096 -1.814 -6.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.931 -1.134 -4.099 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.696 -1.393 -6.441 1.00 0.00 H new ATOM 205 N ALA A 12 4.874 -2.240 1.302 1.00 0.00 N ATOM 206 CA ALA A 12 3.870 -3.062 2.046 1.00 0.00 C ATOM 207 C ALA A 12 2.712 -2.163 2.501 1.00 0.00 C ATOM 208 O ALA A 12 1.564 -2.546 2.384 1.00 0.00 O ATOM 209 CB ALA A 12 4.572 -3.699 3.247 1.00 0.00 C ATOM 0 H ALA A 12 5.816 -2.242 1.692 1.00 0.00 H new ATOM 0 HA ALA A 12 3.460 -3.846 1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.859 -4.305 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.389 -4.330 2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.969 -2.916 3.894 1.00 0.00 H new ATOM 215 N LYS A 13 3.015 -0.982 2.996 1.00 0.00 N ATOM 216 CA LYS A 13 1.954 -0.028 3.451 1.00 0.00 C ATOM 217 C LYS A 13 1.145 0.400 2.221 1.00 0.00 C ATOM 218 O LYS A 13 -0.068 0.440 2.269 1.00 0.00 O ATOM 219 CB LYS A 13 2.675 1.179 4.068 1.00 0.00 C ATOM 220 CG LYS A 13 2.498 1.177 5.589 1.00 0.00 C ATOM 221 CD LYS A 13 3.403 0.118 6.230 1.00 0.00 C ATOM 222 CE LYS A 13 2.558 -0.912 6.991 1.00 0.00 C ATOM 223 NZ LYS A 13 2.159 -0.270 8.281 1.00 0.00 N ATOM 0 H LYS A 13 3.969 -0.636 3.104 1.00 0.00 H new ATOM 0 HA LYS A 13 1.279 -0.473 4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.735 1.146 3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.277 2.103 3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.738 2.161 5.991 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.457 0.975 5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.992 -0.381 5.461 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.108 0.595 6.911 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.679 -1.196 6.412 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.128 -1.823 7.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.581 -0.934 8.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.011 -0.018 8.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.607 0.589 8.085 1.00 0.00 H new ATOM 237 N HIS A 14 1.820 0.704 1.133 1.00 0.00 N ATOM 238 CA HIS A 14 1.150 1.126 -0.137 1.00 0.00 C ATOM 239 C HIS A 14 0.244 -0.013 -0.627 1.00 0.00 C ATOM 240 O HIS A 14 -0.919 0.217 -0.900 1.00 0.00 O ATOM 241 CB HIS A 14 2.283 1.406 -1.132 1.00 0.00 C ATOM 242 CG HIS A 14 1.733 2.066 -2.365 1.00 0.00 C ATOM 243 ND1 HIS A 14 1.801 3.434 -2.554 1.00 0.00 N ATOM 244 CD2 HIS A 14 1.102 1.564 -3.477 1.00 0.00 C ATOM 245 CE1 HIS A 14 1.229 3.710 -3.738 1.00 0.00 C ATOM 246 NE2 HIS A 14 0.784 2.606 -4.344 1.00 0.00 N ATOM 0 H HIS A 14 2.838 0.675 1.075 1.00 0.00 H new ATOM 0 HA HIS A 14 0.524 2.009 -0.012 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.033 2.048 -0.670 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.781 0.474 -1.400 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.886 0.520 -3.652 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.140 4.704 -4.150 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.313 2.540 -5.246 1.00 0.00 H new ATOM 254 N MET A 15 0.768 -1.217 -0.725 1.00 0.00 N ATOM 255 CA MET A 15 -0.042 -2.392 -1.184 1.00 0.00 C ATOM 256 C MET A 15 -1.217 -2.585 -0.216 1.00 0.00 C ATOM 257 O MET A 15 -2.334 -2.808 -0.645 1.00 0.00 O ATOM 258 CB MET A 15 0.886 -3.616 -1.166 1.00 0.00 C ATOM 259 CG MET A 15 0.399 -4.658 -2.181 1.00 0.00 C ATOM 260 SD MET A 15 1.732 -5.071 -3.335 1.00 0.00 S ATOM 261 CE MET A 15 1.006 -4.349 -4.828 1.00 0.00 C ATOM 0 H MET A 15 1.739 -1.436 -0.502 1.00 0.00 H new ATOM 0 HA MET A 15 -0.442 -2.245 -2.187 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.906 -3.313 -1.404 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.908 -4.052 -0.167 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.066 -5.556 -1.661 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.460 -4.270 -2.729 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.682 -4.498 -5.670 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.052 -4.832 -5.039 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.847 -3.282 -4.675 1.00 0.00 H new ATOM 271 N TRP A 16 -0.976 -2.490 1.075 1.00 0.00 N ATOM 272 CA TRP A 16 -2.077 -2.654 2.074 1.00 0.00 C ATOM 273 C TRP A 16 -3.061 -1.485 1.928 1.00 0.00 C ATOM 274 O TRP A 16 -4.250 -1.666 2.113 1.00 0.00 O ATOM 275 CB TRP A 16 -1.423 -2.700 3.459 1.00 0.00 C ATOM 276 CG TRP A 16 -2.312 -3.430 4.414 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.619 -2.994 5.654 1.00 0.00 C ATOM 278 CD2 TRP A 16 -3.012 -4.701 4.245 1.00 0.00 C ATOM 279 NE1 TRP A 16 -3.459 -3.908 6.260 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.731 -4.978 5.433 1.00 0.00 C ATOM 281 CE3 TRP A 16 -3.093 -5.629 3.193 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -4.503 -6.135 5.568 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -3.865 -6.791 3.324 1.00 0.00 C ATOM 284 CH2 TRP A 16 -4.569 -7.045 4.507 1.00 0.00 C ATOM 0 H TRP A 16 -0.057 -2.305 1.477 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.646 -3.571 1.920 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.454 -3.196 3.398 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.240 -1.688 3.819 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.265 -2.077 6.101 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.832 -3.804 7.204 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -2.555 -5.445 2.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -5.044 -6.325 6.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.917 -7.495 2.507 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.163 -7.942 4.601 1.00 0.00 H new ATOM 295 N ASN A 17 -2.584 -0.306 1.585 1.00 0.00 N ATOM 296 CA ASN A 17 -3.483 0.877 1.401 1.00 0.00 C ATOM 297 C ASN A 17 -4.383 0.576 0.195 1.00 0.00 C ATOM 298 O ASN A 17 -5.560 0.877 0.213 1.00 0.00 O ATOM 299 CB ASN A 17 -2.578 2.086 1.144 1.00 0.00 C ATOM 300 CG ASN A 17 -3.392 3.374 1.264 1.00 0.00 C ATOM 301 OD1 ASN A 17 -3.464 3.954 2.327 1.00 0.00 O ATOM 302 ND2 ASN A 17 -4.016 3.857 0.223 1.00 0.00 N ATOM 0 H ASN A 17 -1.595 -0.115 1.423 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.113 1.082 2.266 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.756 2.096 1.860 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.135 2.016 0.151 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.559 4.716 0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.960 3.375 -0.674 1.00 0.00 H new ATOM 309 N PHE A 18 -3.835 -0.032 -0.837 1.00 0.00 N ATOM 310 CA PHE A 18 -4.631 -0.393 -2.054 1.00 0.00 C ATOM 311 C PHE A 18 -5.745 -1.361 -1.602 1.00 0.00 C ATOM 312 O PHE A 18 -6.868 -1.297 -2.068 1.00 0.00 O ATOM 313 CB PHE A 18 -3.624 -1.085 -2.986 1.00 0.00 C ATOM 314 CG PHE A 18 -4.298 -1.558 -4.252 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.666 -0.641 -5.242 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.554 -2.923 -4.429 1.00 0.00 C ATOM 317 CE1 PHE A 18 -5.290 -1.090 -6.412 1.00 0.00 C ATOM 318 CE2 PHE A 18 -5.177 -3.372 -5.599 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.546 -2.455 -6.590 1.00 0.00 C ATOM 0 H PHE A 18 -2.851 -0.297 -0.884 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.100 0.452 -2.558 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.818 -0.394 -3.235 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.170 -1.933 -2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.469 0.412 -5.104 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.271 -3.629 -3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.574 -0.383 -7.178 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.373 -4.425 -5.737 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.028 -2.800 -7.492 1.00 0.00 H new ATOM 329 N ILE A 19 -5.412 -2.244 -0.684 1.00 0.00 N ATOM 330 CA ILE A 19 -6.377 -3.244 -0.133 1.00 0.00 C ATOM 331 C ILE A 19 -7.479 -2.513 0.653 1.00 0.00 C ATOM 332 O ILE A 19 -8.643 -2.792 0.436 1.00 0.00 O ATOM 333 CB ILE A 19 -5.523 -4.184 0.745 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.909 -5.292 -0.124 1.00 0.00 C ATOM 335 CG2 ILE A 19 -6.310 -4.807 1.906 1.00 0.00 C ATOM 336 CD1 ILE A 19 -5.987 -6.142 -0.805 1.00 0.00 C ATOM 0 H ILE A 19 -4.476 -2.310 -0.284 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.896 -3.820 -0.899 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.738 -3.573 1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.265 -4.845 -0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.278 -5.931 0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.653 -5.457 2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.696 -4.016 2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.141 -5.391 1.510 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.513 -6.914 -1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.615 -6.610 -0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.602 -5.507 -1.443 1.00 0.00 H new ATOM 348 N SER A 20 -7.136 -1.598 1.538 1.00 0.00 N ATOM 349 CA SER A 20 -8.184 -0.862 2.320 1.00 0.00 C ATOM 350 C SER A 20 -9.060 -0.006 1.394 1.00 0.00 C ATOM 351 O SER A 20 -10.227 0.180 1.683 1.00 0.00 O ATOM 352 CB SER A 20 -7.465 -0.016 3.378 1.00 0.00 C ATOM 353 OG SER A 20 -6.499 0.831 2.772 1.00 0.00 O ATOM 0 H SER A 20 -6.175 -1.331 1.750 1.00 0.00 H new ATOM 0 HA SER A 20 -8.859 -1.562 2.812 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.191 0.585 3.925 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.980 -0.668 4.104 1.00 0.00 H new ATOM 0 HG SER A 20 -6.492 0.679 1.804 1.00 0.00 H new ATOM 359 N GLY A 21 -8.527 0.497 0.299 1.00 0.00 N ATOM 360 CA GLY A 21 -9.326 1.327 -0.656 1.00 0.00 C ATOM 361 C GLY A 21 -10.416 0.434 -1.259 1.00 0.00 C ATOM 362 O GLY A 21 -11.576 0.804 -1.264 1.00 0.00 O ATOM 0 H GLY A 21 -7.553 0.362 0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.772 2.178 -0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.685 1.729 -1.441 1.00 0.00 H new ATOM 366 N ILE A 22 -10.040 -0.732 -1.745 1.00 0.00 N ATOM 367 CA ILE A 22 -11.024 -1.691 -2.344 1.00 0.00 C ATOM 368 C ILE A 22 -11.984 -2.139 -1.230 1.00 0.00 C ATOM 369 O ILE A 22 -13.176 -2.203 -1.451 1.00 0.00 O ATOM 370 CB ILE A 22 -10.200 -2.858 -2.922 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.449 -2.382 -4.173 1.00 0.00 C ATOM 372 CG2 ILE A 22 -11.108 -4.034 -3.308 1.00 0.00 C ATOM 373 CD1 ILE A 22 -8.368 -3.394 -4.565 1.00 0.00 C ATOM 0 H ILE A 22 -9.075 -1.062 -1.750 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.627 -1.256 -3.141 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.497 -3.191 -2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.150 -2.251 -4.998 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.994 -1.410 -3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.502 -4.844 -3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.642 -4.387 -2.425 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.826 -3.707 -4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.845 -3.042 -5.454 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.658 -3.504 -3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.831 -4.358 -4.775 1.00 0.00 H new ATOM 385 N GLN A 23 -11.473 -2.428 -0.051 1.00 0.00 N ATOM 386 CA GLN A 23 -12.336 -2.859 1.098 1.00 0.00 C ATOM 387 C GLN A 23 -13.349 -1.752 1.428 1.00 0.00 C ATOM 388 O GLN A 23 -14.505 -2.018 1.704 1.00 0.00 O ATOM 389 CB GLN A 23 -11.393 -3.111 2.286 1.00 0.00 C ATOM 390 CG GLN A 23 -11.222 -4.613 2.535 1.00 0.00 C ATOM 391 CD GLN A 23 -12.479 -5.199 3.188 1.00 0.00 C ATOM 392 OE1 GLN A 23 -13.288 -5.809 2.519 1.00 0.00 O ATOM 393 NE2 GLN A 23 -12.690 -5.044 4.467 1.00 0.00 N ATOM 0 H GLN A 23 -10.477 -2.382 0.165 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.901 -3.760 0.861 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -10.422 -2.658 2.088 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.792 -2.632 3.181 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.024 -5.123 1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.358 -4.784 3.178 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -12.016 -4.533 5.037 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -13.529 -5.434 4.896 1.00 0.00 H new