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 X(o=0,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=-0.063) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.227 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.405 1.204 -0.630 1.00 0.00 N ATOM 182 CA TRP A 11 -5.683 1.701 -1.841 1.00 0.00 C ATOM 183 C TRP A 11 -4.374 2.388 -1.451 1.00 0.00 C ATOM 184 O TRP A 11 -3.355 2.106 -2.047 1.00 0.00 O ATOM 185 CB TRP A 11 -6.605 2.693 -2.561 1.00 0.00 C ATOM 186 CG TRP A 11 -6.533 2.455 -4.034 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.893 1.303 -4.639 1.00 0.00 C ATOM 188 CD2 TRP A 11 -6.085 3.352 -5.092 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.699 1.429 -6.000 1.00 0.00 N ATOM 190 CE2 TRP A 11 -6.203 2.675 -6.331 1.00 0.00 C ATOM 191 CE3 TRP A 11 -5.596 4.669 -5.099 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -5.846 3.288 -7.535 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -5.237 5.287 -6.305 1.00 0.00 C ATOM 194 CH2 TRP A 11 -5.361 4.600 -7.520 1.00 0.00 C ATOM 0 HA TRP A 11 -5.433 0.864 -2.494 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.630 2.573 -2.211 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.307 3.716 -2.331 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.272 0.424 -4.139 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.897 0.693 -6.678 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.496 5.209 -4.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.944 2.754 -8.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.862 6.300 -6.298 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.082 5.083 -8.445 1.00 0.00 H new ATOM 205 N ALA A 12 -4.392 3.263 -0.473 1.00 0.00 N ATOM 206 CA ALA A 12 -3.124 3.942 -0.070 1.00 0.00 C ATOM 207 C ALA A 12 -2.221 2.941 0.662 1.00 0.00 C ATOM 208 O ALA A 12 -1.024 2.955 0.465 1.00 0.00 O ATOM 209 CB ALA A 12 -3.488 5.110 0.850 1.00 0.00 C ATOM 0 H ALA A 12 -5.221 3.533 0.057 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.586 4.313 -0.943 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.579 5.625 1.161 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.135 5.806 0.316 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.009 4.732 1.729 1.00 0.00 H new ATOM 215 N LYS A 13 -2.781 2.083 1.487 1.00 0.00 N ATOM 216 CA LYS A 13 -1.969 1.067 2.234 1.00 0.00 C ATOM 217 C LYS A 13 -1.335 0.094 1.227 1.00 0.00 C ATOM 218 O LYS A 13 -0.162 -0.210 1.321 1.00 0.00 O ATOM 219 CB LYS A 13 -2.939 0.336 3.178 1.00 0.00 C ATOM 220 CG LYS A 13 -2.522 0.532 4.641 1.00 0.00 C ATOM 221 CD LYS A 13 -3.537 1.418 5.374 1.00 0.00 C ATOM 222 CE LYS A 13 -3.763 0.892 6.798 1.00 0.00 C ATOM 223 NZ LYS A 13 -4.224 2.056 7.613 1.00 0.00 N ATOM 0 H LYS A 13 -3.783 2.045 1.676 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.162 1.525 2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.951 0.712 3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.955 -0.727 2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.449 -0.436 5.138 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.533 0.988 4.686 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.175 2.446 5.410 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.481 1.431 4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.507 0.096 6.804 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.844 0.472 7.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.392 1.749 8.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.495 2.798 7.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.107 2.433 7.212 1.00 0.00 H new ATOM 237 N HIS A 14 -2.110 -0.373 0.275 1.00 0.00 N ATOM 238 CA HIS A 14 -1.612 -1.318 -0.771 1.00 0.00 C ATOM 239 C HIS A 14 -0.596 -0.584 -1.658 1.00 0.00 C ATOM 240 O HIS A 14 0.470 -1.112 -1.912 1.00 0.00 O ATOM 241 CB HIS A 14 -2.854 -1.753 -1.560 1.00 0.00 C ATOM 242 CG HIS A 14 -2.505 -2.841 -2.539 1.00 0.00 C ATOM 243 ND1 HIS A 14 -2.341 -4.165 -2.158 1.00 0.00 N ATOM 244 CD2 HIS A 14 -2.286 -2.809 -3.895 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.038 -4.867 -3.263 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.991 -4.092 -4.349 1.00 0.00 N ATOM 0 H HIS A 14 -3.096 -0.129 0.180 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.105 -2.190 -0.357 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.622 -2.107 -0.873 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.272 -0.898 -2.092 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.335 -1.925 -4.514 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.854 -5.931 -3.272 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.784 -4.378 -5.306 1.00 0.00 H new ATOM 254 N MET A 15 -0.911 0.611 -2.114 1.00 0.00 N ATOM 255 CA MET A 15 0.040 1.386 -2.978 1.00 0.00 C ATOM 256 C MET A 15 1.309 1.690 -2.170 1.00 0.00 C ATOM 257 O MET A 15 2.404 1.509 -2.670 1.00 0.00 O ATOM 258 CB MET A 15 -0.668 2.684 -3.396 1.00 0.00 C ATOM 259 CG MET A 15 -0.140 3.164 -4.752 1.00 0.00 C ATOM 260 SD MET A 15 -1.509 3.304 -5.930 1.00 0.00 S ATOM 261 CE MET A 15 -0.967 2.030 -7.096 1.00 0.00 C ATOM 0 H MET A 15 -1.794 1.084 -1.922 1.00 0.00 H new ATOM 0 HA MET A 15 0.326 0.823 -3.866 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.743 2.517 -3.455 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.506 3.454 -2.642 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.354 4.129 -4.639 1.00 0.00 H new ATOM 0 HG3 MET A 15 0.607 2.465 -5.130 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.685 1.955 -7.913 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.011 2.296 -7.496 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.901 1.071 -6.582 1.00 0.00 H new ATOM 271 N TRP A 16 1.174 2.133 -0.937 1.00 0.00 N ATOM 272 CA TRP A 16 2.375 2.431 -0.101 1.00 0.00 C ATOM 273 C TRP A 16 3.113 1.122 0.198 1.00 0.00 C ATOM 274 O TRP A 16 4.324 1.131 0.299 1.00 0.00 O ATOM 275 CB TRP A 16 1.914 3.122 1.187 1.00 0.00 C ATOM 276 CG TRP A 16 3.080 3.867 1.748 1.00 0.00 C ATOM 277 CD1 TRP A 16 3.582 3.732 2.994 1.00 0.00 C ATOM 278 CD2 TRP A 16 3.902 4.867 1.082 1.00 0.00 C ATOM 279 NE1 TRP A 16 4.662 4.584 3.134 1.00 0.00 N ATOM 280 CE2 TRP A 16 4.899 5.308 1.982 1.00 0.00 C ATOM 281 CE3 TRP A 16 3.868 5.420 -0.205 1.00 0.00 C ATOM 282 CZ2 TRP A 16 5.837 6.274 1.607 1.00 0.00 C ATOM 283 CZ3 TRP A 16 4.804 6.389 -0.587 1.00 0.00 C ATOM 284 CH2 TRP A 16 5.786 6.815 0.317 1.00 0.00 C ATOM 0 H TRP A 16 0.279 2.300 -0.478 1.00 0.00 H new ATOM 0 HA TRP A 16 3.062 3.095 -0.625 1.00 0.00 H new ATOM 0 HB2 TRP A 16 1.089 3.804 0.980 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.549 2.388 1.905 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.202 3.068 3.756 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.217 4.668 3.986 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.114 5.096 -0.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.594 6.600 2.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.769 6.809 -1.581 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.506 7.563 0.018 1.00 0.00 H new ATOM 295 N ASN A 17 2.405 0.018 0.322 1.00 0.00 N ATOM 296 CA ASN A 17 3.062 -1.299 0.593 1.00 0.00 C ATOM 297 C ASN A 17 3.989 -1.583 -0.599 1.00 0.00 C ATOM 298 O ASN A 17 5.098 -2.048 -0.415 1.00 0.00 O ATOM 299 CB ASN A 17 1.932 -2.329 0.713 1.00 0.00 C ATOM 300 CG ASN A 17 2.494 -3.746 0.850 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.754 -4.410 -0.133 1.00 0.00 O ATOM 302 ND2 ASN A 17 2.692 -4.255 2.035 1.00 0.00 N ATOM 0 H ASN A 17 1.389 -0.022 0.245 1.00 0.00 H new ATOM 0 HA ASN A 17 3.657 -1.324 1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.312 -2.095 1.578 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.289 -2.272 -0.165 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.061 -5.201 2.128 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.477 -3.707 2.868 1.00 0.00 H new ATOM 309 N PHE A 18 3.535 -1.282 -1.800 1.00 0.00 N ATOM 310 CA PHE A 18 4.357 -1.488 -3.035 1.00 0.00 C ATOM 311 C PHE A 18 5.619 -0.622 -2.864 1.00 0.00 C ATOM 312 O PHE A 18 6.723 -1.078 -3.095 1.00 0.00 O ATOM 313 CB PHE A 18 3.471 -0.989 -4.188 1.00 0.00 C ATOM 314 CG PHE A 18 4.113 -1.262 -5.528 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.116 -2.554 -6.067 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.708 -0.209 -6.233 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.713 -2.792 -7.311 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.305 -0.447 -7.476 1.00 0.00 C ATOM 319 CZ PHE A 18 5.307 -1.739 -8.016 1.00 0.00 C ATOM 0 H PHE A 18 2.608 -0.894 -1.974 1.00 0.00 H new ATOM 0 HA PHE A 18 4.664 -2.517 -3.221 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.499 -1.479 -4.141 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.294 0.081 -4.078 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.658 -3.367 -5.523 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.706 0.788 -5.817 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.715 -3.789 -7.727 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.764 0.366 -8.019 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.767 -1.923 -8.976 1.00 0.00 H new ATOM 329 N ILE A 19 5.438 0.614 -2.443 1.00 0.00 N ATOM 330 CA ILE A 19 6.579 1.559 -2.216 1.00 0.00 C ATOM 331 C ILE A 19 7.457 1.023 -1.071 1.00 0.00 C ATOM 332 O ILE A 19 8.665 1.125 -1.154 1.00 0.00 O ATOM 333 CB ILE A 19 5.946 2.922 -1.875 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.345 3.560 -3.138 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.965 3.885 -1.252 1.00 0.00 C ATOM 336 CD1 ILE A 19 6.412 3.810 -4.213 1.00 0.00 C ATOM 0 H ILE A 19 4.521 1.013 -2.243 1.00 0.00 H new ATOM 0 HA ILE A 19 7.224 1.660 -3.089 1.00 0.00 H new ATOM 0 HB ILE A 19 5.159 2.740 -1.143 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.569 2.909 -3.540 1.00 0.00 H new ATOM 0 HG13 ILE A 19 4.865 4.503 -2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.478 4.834 -1.027 1.00 0.00 H new ATOM 0 HG22 ILE A 19 7.360 3.452 -0.333 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.782 4.054 -1.953 1.00 0.00 H new ATOM 0 HD11 ILE A 19 5.947 4.262 -5.089 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.174 4.483 -3.820 1.00 0.00 H new ATOM 0 HD13 ILE A 19 6.874 2.864 -4.494 1.00 0.00 H new ATOM 348 N SER A 20 6.874 0.458 -0.033 1.00 0.00 N ATOM 349 CA SER A 20 7.660 -0.098 1.119 1.00 0.00 C ATOM 350 C SER A 20 8.653 -1.153 0.605 1.00 0.00 C ATOM 351 O SER A 20 9.793 -1.173 1.033 1.00 0.00 O ATOM 352 CB SER A 20 6.637 -0.721 2.078 1.00 0.00 C ATOM 353 OG SER A 20 7.246 -0.969 3.341 1.00 0.00 O ATOM 0 H SER A 20 5.864 0.358 0.064 1.00 0.00 H new ATOM 0 HA SER A 20 8.240 0.672 1.627 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.785 -0.052 2.200 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.254 -1.652 1.660 1.00 0.00 H new ATOM 0 HG SER A 20 6.588 -1.365 3.949 1.00 0.00 H new ATOM 359 N GLY A 21 8.234 -2.006 -0.307 1.00 0.00 N ATOM 360 CA GLY A 21 9.136 -3.055 -0.873 1.00 0.00 C ATOM 361 C GLY A 21 10.240 -2.365 -1.683 1.00 0.00 C ATOM 362 O GLY A 21 11.402 -2.697 -1.537 1.00 0.00 O ATOM 0 H GLY A 21 7.287 -2.015 -0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.571 -3.652 -0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.571 -3.737 -1.508 1.00 0.00 H new ATOM 366 N ILE A 22 9.878 -1.410 -2.516 1.00 0.00 N ATOM 367 CA ILE A 22 10.887 -0.668 -3.344 1.00 0.00 C ATOM 368 C ILE A 22 11.851 0.072 -2.403 1.00 0.00 C ATOM 369 O ILE A 22 13.046 0.071 -2.629 1.00 0.00 O ATOM 370 CB ILE A 22 10.117 0.335 -4.220 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.197 -0.399 -5.204 1.00 0.00 C ATOM 372 CG2 ILE A 22 11.093 1.199 -5.030 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.091 0.547 -5.676 1.00 0.00 C ATOM 0 H ILE A 22 8.913 -1.111 -2.657 1.00 0.00 H new ATOM 0 HA ILE A 22 11.465 -1.345 -3.973 1.00 0.00 H new ATOM 0 HB ILE A 22 9.523 0.963 -3.556 1.00 0.00 H new ATOM 0 HG12 ILE A 22 9.772 -0.757 -6.058 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.760 -1.275 -4.725 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.532 1.903 -5.644 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.743 1.749 -4.349 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.698 0.559 -5.672 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.438 0.024 -6.375 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.509 0.883 -4.818 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.537 1.409 -6.172 1.00 0.00 H new ATOM 385 N GLN A 23 11.336 0.689 -1.361 1.00 0.00 N ATOM 386 CA GLN A 23 12.189 1.435 -0.379 1.00 0.00 C ATOM 387 C GLN A 23 13.232 0.515 0.269 1.00 0.00 C ATOM 388 O GLN A 23 14.330 0.949 0.563 1.00 0.00 O ATOM 389 CB GLN A 23 11.237 2.030 0.667 1.00 0.00 C ATOM 390 CG GLN A 23 11.889 3.241 1.346 1.00 0.00 C ATOM 391 CD GLN A 23 11.398 4.544 0.701 1.00 0.00 C ATOM 392 OE1 GLN A 23 10.772 5.354 1.354 1.00 0.00 O ATOM 393 NE2 GLN A 23 11.651 4.795 -0.556 1.00 0.00 N ATOM 0 H GLN A 23 10.339 0.706 -1.147 1.00 0.00 H new ATOM 0 HA GLN A 23 12.754 2.222 -0.877 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.303 2.329 0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.987 1.276 1.413 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.651 3.242 2.410 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.974 3.173 1.263 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.176 4.122 -1.115 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.324 5.664 -0.979 1.00 0.00 H new