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= -0.482 X(o=-0.48,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0107 K(o=-0.011,f=-1.4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 6.553 -0.113 1.611 1.00 0.00 N ATOM 182 CA TRP A 11 5.785 0.895 0.808 1.00 0.00 C ATOM 183 C TRP A 11 4.461 0.297 0.329 1.00 0.00 C ATOM 184 O TRP A 11 3.432 0.913 0.504 1.00 0.00 O ATOM 185 CB TRP A 11 6.625 1.223 -0.432 1.00 0.00 C ATOM 186 CG TRP A 11 6.708 2.691 -0.706 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.812 3.264 -1.225 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.737 3.768 -0.518 1.00 0.00 C ATOM 189 NE1 TRP A 11 7.598 4.619 -1.366 1.00 0.00 N ATOM 190 CE2 TRP A 11 6.335 4.981 -0.945 1.00 0.00 C ATOM 191 CE3 TRP A 11 4.422 3.826 -0.027 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.650 6.197 -0.885 1.00 0.00 C ATOM 193 CZ3 TRP A 11 3.730 5.042 0.035 1.00 0.00 C ATOM 194 CH2 TRP A 11 4.342 6.227 -0.393 1.00 0.00 C ATOM 0 HA TRP A 11 5.583 1.776 1.417 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.631 0.826 -0.299 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.196 0.720 -1.299 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.721 2.744 -1.489 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.288 5.273 -1.736 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.938 2.920 0.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.128 7.107 -1.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.719 5.066 0.415 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.804 7.162 -0.343 1.00 0.00 H new ATOM 205 N ALA A 12 4.489 -0.876 -0.264 1.00 0.00 N ATOM 206 CA ALA A 12 3.233 -1.518 -0.761 1.00 0.00 C ATOM 207 C ALA A 12 2.171 -1.608 0.344 1.00 0.00 C ATOM 208 O ALA A 12 0.999 -1.511 0.047 1.00 0.00 O ATOM 209 CB ALA A 12 3.590 -2.910 -1.287 1.00 0.00 C ATOM 0 H ALA A 12 5.338 -1.418 -0.425 1.00 0.00 H new ATOM 0 HA ALA A 12 2.804 -0.911 -1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.690 -3.401 -1.656 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.312 -2.818 -2.098 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.023 -3.503 -0.482 1.00 0.00 H new ATOM 215 N LYS A 13 2.551 -1.775 1.592 1.00 0.00 N ATOM 216 CA LYS A 13 1.546 -1.851 2.700 1.00 0.00 C ATOM 217 C LYS A 13 0.879 -0.472 2.842 1.00 0.00 C ATOM 218 O LYS A 13 -0.319 -0.391 3.030 1.00 0.00 O ATOM 219 CB LYS A 13 2.313 -2.240 3.972 1.00 0.00 C ATOM 220 CG LYS A 13 1.399 -3.041 4.907 1.00 0.00 C ATOM 221 CD LYS A 13 1.329 -4.509 4.468 1.00 0.00 C ATOM 222 CE LYS A 13 2.340 -5.358 5.250 1.00 0.00 C ATOM 223 NZ LYS A 13 3.400 -5.758 4.277 1.00 0.00 N ATOM 0 H LYS A 13 3.523 -1.862 1.890 1.00 0.00 H new ATOM 0 HA LYS A 13 0.765 -2.586 2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.190 -2.832 3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.672 -1.344 4.479 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.772 -2.979 5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.399 -2.608 4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.322 -4.894 4.629 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.533 -4.584 3.400 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.767 -4.790 6.077 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.858 -6.235 5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.114 -6.339 4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.973 -6.307 3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.853 -4.907 3.887 1.00 0.00 H new ATOM 237 N HIS A 14 1.650 0.590 2.736 1.00 0.00 N ATOM 238 CA HIS A 14 1.103 1.984 2.842 1.00 0.00 C ATOM 239 C HIS A 14 0.342 2.282 1.544 1.00 0.00 C ATOM 240 O HIS A 14 -0.782 2.745 1.565 1.00 0.00 O ATOM 241 CB HIS A 14 2.289 2.959 2.912 1.00 0.00 C ATOM 242 CG HIS A 14 3.206 2.662 4.062 1.00 0.00 C ATOM 243 ND1 HIS A 14 2.941 3.016 5.373 1.00 0.00 N ATOM 244 CD2 HIS A 14 4.415 2.025 4.076 1.00 0.00 C ATOM 245 CE1 HIS A 14 3.974 2.591 6.120 1.00 0.00 C ATOM 246 NE2 HIS A 14 4.901 1.979 5.378 1.00 0.00 N ATOM 0 H HIS A 14 2.657 0.546 2.577 1.00 0.00 H new ATOM 0 HA HIS A 14 0.461 2.084 3.717 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.852 2.910 1.980 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.913 3.978 3.004 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.916 1.620 3.209 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.046 2.727 7.189 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.777 1.566 5.698 1.00 0.00 H new ATOM 254 N MET A 15 0.980 2.007 0.427 1.00 0.00 N ATOM 255 CA MET A 15 0.386 2.237 -0.927 1.00 0.00 C ATOM 256 C MET A 15 -0.923 1.450 -1.081 1.00 0.00 C ATOM 257 O MET A 15 -1.890 1.998 -1.576 1.00 0.00 O ATOM 258 CB MET A 15 1.458 1.786 -1.930 1.00 0.00 C ATOM 259 CG MET A 15 1.897 2.955 -2.814 1.00 0.00 C ATOM 260 SD MET A 15 0.602 3.369 -4.010 1.00 0.00 S ATOM 261 CE MET A 15 1.239 4.997 -4.482 1.00 0.00 C ATOM 0 H MET A 15 1.923 1.618 0.402 1.00 0.00 H new ATOM 0 HA MET A 15 0.122 3.282 -1.092 1.00 0.00 H new ATOM 0 HB2 MET A 15 2.319 1.385 -1.394 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.066 0.981 -2.551 1.00 0.00 H new ATOM 0 HG2 MET A 15 2.119 3.824 -2.194 1.00 0.00 H new ATOM 0 HG3 MET A 15 2.816 2.696 -3.340 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.580 5.443 -5.227 1.00 0.00 H new ATOM 0 HE2 MET A 15 1.281 5.640 -3.603 1.00 0.00 H new ATOM 0 HE3 MET A 15 2.240 4.889 -4.901 1.00 0.00 H new ATOM 271 N TRP A 16 -0.977 0.201 -0.662 1.00 0.00 N ATOM 272 CA TRP A 16 -2.248 -0.579 -0.790 1.00 0.00 C ATOM 273 C TRP A 16 -3.285 0.017 0.162 1.00 0.00 C ATOM 274 O TRP A 16 -4.457 0.001 -0.156 1.00 0.00 O ATOM 275 CB TRP A 16 -1.979 -2.055 -0.465 1.00 0.00 C ATOM 276 CG TRP A 16 -2.844 -2.914 -1.335 1.00 0.00 C ATOM 277 CD1 TRP A 16 -3.596 -3.958 -0.916 1.00 0.00 C ATOM 278 CD2 TRP A 16 -3.058 -2.816 -2.773 1.00 0.00 C ATOM 279 NE1 TRP A 16 -4.256 -4.506 -2.002 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.956 -3.836 -3.171 1.00 0.00 C ATOM 281 CE3 TRP A 16 -2.560 -1.945 -3.753 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -4.343 -3.980 -4.507 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.946 -2.086 -5.092 1.00 0.00 C ATOM 284 CH2 TRP A 16 -3.835 -3.101 -5.470 1.00 0.00 C ATOM 0 H TRP A 16 -0.198 -0.305 -0.240 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.631 -0.523 -1.809 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.928 -2.291 -0.630 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -2.189 -2.253 0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.669 -4.308 0.103 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -4.886 -5.306 -1.946 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.874 -1.160 -3.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -5.029 -4.764 -4.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.556 -1.409 -5.837 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.128 -3.205 -6.504 1.00 0.00 H new ATOM 295 N ASN A 17 -2.873 0.549 1.296 1.00 0.00 N ATOM 296 CA ASN A 17 -3.844 1.164 2.251 1.00 0.00 C ATOM 297 C ASN A 17 -4.495 2.363 1.543 1.00 0.00 C ATOM 298 O ASN A 17 -5.684 2.588 1.681 1.00 0.00 O ATOM 299 CB ASN A 17 -3.041 1.604 3.481 1.00 0.00 C ATOM 300 CG ASN A 17 -3.987 2.044 4.602 1.00 0.00 C ATOM 301 OD1 ASN A 17 -5.090 1.551 4.723 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.601 2.964 5.442 1.00 0.00 N ATOM 0 H ASN A 17 -1.899 0.581 1.597 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.630 0.477 2.563 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.413 0.783 3.827 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.375 2.425 3.215 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.224 3.263 6.192 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.676 3.384 5.349 1.00 0.00 H new ATOM 309 N PHE A 18 -3.717 3.105 0.779 1.00 0.00 N ATOM 310 CA PHE A 18 -4.246 4.283 0.021 1.00 0.00 C ATOM 311 C PHE A 18 -5.311 3.735 -0.945 1.00 0.00 C ATOM 312 O PHE A 18 -6.388 4.287 -1.068 1.00 0.00 O ATOM 313 CB PHE A 18 -3.038 4.855 -0.737 1.00 0.00 C ATOM 314 CG PHE A 18 -3.438 6.077 -1.532 1.00 0.00 C ATOM 315 CD1 PHE A 18 -3.626 7.310 -0.895 1.00 0.00 C ATOM 316 CD2 PHE A 18 -3.620 5.970 -2.916 1.00 0.00 C ATOM 317 CE1 PHE A 18 -3.996 8.433 -1.643 1.00 0.00 C ATOM 318 CE2 PHE A 18 -3.990 7.094 -3.663 1.00 0.00 C ATOM 319 CZ PHE A 18 -4.178 8.326 -3.027 1.00 0.00 C ATOM 0 H PHE A 18 -2.719 2.936 0.650 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.696 5.059 0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.249 5.116 -0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.629 4.097 -1.406 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.486 7.394 0.173 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.475 5.019 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.141 9.384 -1.152 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.130 7.010 -4.731 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.463 9.194 -3.603 1.00 0.00 H new ATOM 329 N ILE A 19 -5.001 2.640 -1.609 1.00 0.00 N ATOM 330 CA ILE A 19 -5.950 1.991 -2.568 1.00 0.00 C ATOM 331 C ILE A 19 -7.150 1.445 -1.774 1.00 0.00 C ATOM 332 O ILE A 19 -8.264 1.527 -2.248 1.00 0.00 O ATOM 333 CB ILE A 19 -5.150 0.871 -3.263 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.153 1.477 -4.264 1.00 0.00 C ATOM 335 CG2 ILE A 19 -6.065 -0.127 -3.988 1.00 0.00 C ATOM 336 CD1 ILE A 19 -4.865 2.243 -5.387 1.00 0.00 C ATOM 0 H ILE A 19 -4.105 2.160 -1.520 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.346 2.678 -3.316 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.612 0.327 -2.487 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.475 2.150 -3.739 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.544 0.683 -4.696 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.458 -0.898 -4.463 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.741 -0.589 -3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.645 0.397 -4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.125 2.655 -6.072 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.524 1.565 -5.929 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.453 3.054 -4.958 1.00 0.00 H new ATOM 348 N SER A 20 -6.928 0.904 -0.593 1.00 0.00 N ATOM 349 CA SER A 20 -8.030 0.348 0.260 1.00 0.00 C ATOM 350 C SER A 20 -9.098 1.417 0.529 1.00 0.00 C ATOM 351 O SER A 20 -10.271 1.147 0.361 1.00 0.00 O ATOM 352 CB SER A 20 -7.372 -0.107 1.569 1.00 0.00 C ATOM 353 OG SER A 20 -8.214 -1.046 2.226 1.00 0.00 O ATOM 0 H SER A 20 -6.001 0.824 -0.176 1.00 0.00 H new ATOM 0 HA SER A 20 -8.534 -0.482 -0.236 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.401 -0.557 1.362 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.194 0.752 2.216 1.00 0.00 H new ATOM 0 HG SER A 20 -7.791 -1.337 3.061 1.00 0.00 H new ATOM 359 N GLY A 21 -8.701 2.608 0.928 1.00 0.00 N ATOM 360 CA GLY A 21 -9.669 3.717 1.206 1.00 0.00 C ATOM 361 C GLY A 21 -10.428 4.048 -0.084 1.00 0.00 C ATOM 362 O GLY A 21 -11.644 4.131 -0.074 1.00 0.00 O ATOM 0 H GLY A 21 -7.723 2.859 1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -10.367 3.421 1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.139 4.598 1.568 1.00 0.00 H new ATOM 366 N ILE A 22 -9.712 4.217 -1.177 1.00 0.00 N ATOM 367 CA ILE A 22 -10.355 4.527 -2.497 1.00 0.00 C ATOM 368 C ILE A 22 -11.255 3.337 -2.871 1.00 0.00 C ATOM 369 O ILE A 22 -12.328 3.520 -3.412 1.00 0.00 O ATOM 370 CB ILE A 22 -9.222 4.743 -3.519 1.00 0.00 C ATOM 371 CG1 ILE A 22 -8.466 6.041 -3.196 1.00 0.00 C ATOM 372 CG2 ILE A 22 -9.801 4.855 -4.935 1.00 0.00 C ATOM 373 CD1 ILE A 22 -7.183 6.142 -4.028 1.00 0.00 C ATOM 0 H ILE A 22 -8.695 4.152 -1.208 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.973 5.424 -2.468 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.543 3.892 -3.465 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.105 6.900 -3.399 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.220 6.070 -2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.991 5.007 -5.648 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.335 3.938 -5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.489 5.699 -4.981 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.663 7.068 -3.784 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.537 5.293 -3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.436 6.136 -5.088 1.00 0.00 H new ATOM 385 N GLN A 23 -10.834 2.127 -2.571 1.00 0.00 N ATOM 386 CA GLN A 23 -11.646 0.911 -2.877 1.00 0.00 C ATOM 387 C GLN A 23 -12.503 0.577 -1.642 1.00 0.00 C ATOM 388 O GLN A 23 -12.602 -0.563 -1.229 1.00 0.00 O ATOM 389 CB GLN A 23 -10.624 -0.191 -3.189 1.00 0.00 C ATOM 390 CG GLN A 23 -11.320 -1.447 -3.728 1.00 0.00 C ATOM 391 CD GLN A 23 -10.947 -1.651 -5.198 1.00 0.00 C ATOM 392 OE1 GLN A 23 -10.009 -2.357 -5.500 1.00 0.00 O ATOM 393 NE2 GLN A 23 -11.638 -1.062 -6.135 1.00 0.00 N ATOM 0 H GLN A 23 -9.942 1.933 -2.117 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.329 1.037 -3.717 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.903 0.173 -3.921 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.064 -0.439 -2.287 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.024 -2.318 -3.143 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.401 -1.348 -3.627 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -12.428 -0.467 -5.888 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.388 -1.197 -7.115 1.00 0.00 H new