USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 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 Set 1.1: A 14 HIS : no HD1:sc= 0 X(o=-0.55,f=-0.83) USER MOD Set 1.2: A 15 MET CE :methyl -162:sc= -0.551 (180deg=-1.4) USER MOD Single : A 13 LYS NZ :NH3+ 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 75:sc= 0.0211 USER MOD Single : A 23 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.838 1.324 -0.001 1.00 0.00 N ATOM 182 CA TRP A 11 -6.041 0.435 0.896 1.00 0.00 C ATOM 183 C TRP A 11 -4.865 -0.190 0.147 1.00 0.00 C ATOM 184 O TRP A 11 -3.784 -0.250 0.695 1.00 0.00 O ATOM 185 CB TRP A 11 -6.984 -0.666 1.394 1.00 0.00 C ATOM 186 CG TRP A 11 -6.727 -0.926 2.841 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.838 0.007 3.809 1.00 0.00 C ATOM 188 CD2 TRP A 11 -6.323 -2.160 3.501 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.534 -0.568 5.027 1.00 0.00 N ATOM 190 CE2 TRP A 11 -6.210 -1.904 4.891 1.00 0.00 C ATOM 191 CE3 TRP A 11 -6.050 -3.459 3.039 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -5.837 -2.907 5.789 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -5.675 -4.467 3.939 1.00 0.00 C ATOM 194 CH2 TRP A 11 -5.569 -4.194 5.309 1.00 0.00 C ATOM 0 HA TRP A 11 -5.630 1.011 1.725 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.021 -0.365 1.246 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.832 -1.578 0.817 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.120 1.038 3.656 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.547 -0.069 5.916 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.129 -3.682 1.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.756 -2.691 6.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -5.466 -5.461 3.573 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.280 -4.977 5.995 1.00 0.00 H new ATOM 205 N ALA A 12 -5.062 -0.645 -1.070 1.00 0.00 N ATOM 206 CA ALA A 12 -3.936 -1.262 -1.836 1.00 0.00 C ATOM 207 C ALA A 12 -2.836 -0.214 -2.036 1.00 0.00 C ATOM 208 O ALA A 12 -1.680 -0.508 -1.814 1.00 0.00 O ATOM 209 CB ALA A 12 -4.490 -1.730 -3.184 1.00 0.00 C ATOM 0 H ALA A 12 -5.954 -0.614 -1.563 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.510 -2.111 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.690 -2.186 -3.768 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.281 -2.462 -3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.894 -0.876 -3.728 1.00 0.00 H new ATOM 215 N LYS A 13 -3.191 0.988 -2.434 1.00 0.00 N ATOM 216 CA LYS A 13 -2.183 2.078 -2.640 1.00 0.00 C ATOM 217 C LYS A 13 -1.545 2.414 -1.283 1.00 0.00 C ATOM 218 O LYS A 13 -0.352 2.636 -1.202 1.00 0.00 O ATOM 219 CB LYS A 13 -2.956 3.276 -3.206 1.00 0.00 C ATOM 220 CG LYS A 13 -3.028 3.174 -4.733 1.00 0.00 C ATOM 221 CD LYS A 13 -3.218 4.562 -5.357 1.00 0.00 C ATOM 222 CE LYS A 13 -4.513 4.610 -6.179 1.00 0.00 C ATOM 223 NZ LYS A 13 -5.607 4.914 -5.208 1.00 0.00 N ATOM 0 H LYS A 13 -4.154 1.263 -2.628 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.384 1.792 -3.324 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.962 3.302 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.466 4.206 -2.917 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.115 2.719 -5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.854 2.523 -5.021 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.250 5.318 -4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.367 4.800 -5.995 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.455 5.375 -6.953 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.691 3.660 -6.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.516 4.959 -5.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.648 4.166 -4.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.420 5.828 -4.749 1.00 0.00 H new ATOM 237 N HIS A 14 -2.339 2.435 -0.232 1.00 0.00 N ATOM 238 CA HIS A 14 -1.837 2.736 1.146 1.00 0.00 C ATOM 239 C HIS A 14 -0.862 1.619 1.558 1.00 0.00 C ATOM 240 O HIS A 14 0.237 1.891 2.003 1.00 0.00 O ATOM 241 CB HIS A 14 -3.100 2.768 2.023 1.00 0.00 C ATOM 242 CG HIS A 14 -2.753 2.843 3.486 1.00 0.00 C ATOM 243 ND1 HIS A 14 -1.920 3.822 4.001 1.00 0.00 N ATOM 244 CD2 HIS A 14 -3.121 2.063 4.556 1.00 0.00 C ATOM 245 CE1 HIS A 14 -1.812 3.611 5.324 1.00 0.00 C ATOM 246 NE2 HIS A 14 -2.523 2.552 5.716 1.00 0.00 N ATOM 0 H HIS A 14 -3.341 2.250 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.294 3.677 1.232 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.713 3.626 1.749 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.698 1.876 1.835 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.773 1.204 4.506 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.222 4.224 5.989 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.610 2.180 6.662 1.00 0.00 H new ATOM 254 N MET A 15 -1.268 0.378 1.397 1.00 0.00 N ATOM 255 CA MET A 15 -0.398 -0.787 1.755 1.00 0.00 C ATOM 256 C MET A 15 0.830 -0.771 0.837 1.00 0.00 C ATOM 257 O MET A 15 1.941 -0.910 1.311 1.00 0.00 O ATOM 258 CB MET A 15 -1.244 -2.052 1.551 1.00 0.00 C ATOM 259 CG MET A 15 -0.952 -3.068 2.661 1.00 0.00 C ATOM 260 SD MET A 15 -2.213 -2.945 3.957 1.00 0.00 S ATOM 261 CE MET A 15 -1.562 -1.491 4.816 1.00 0.00 C ATOM 0 H MET A 15 -2.183 0.122 1.026 1.00 0.00 H new ATOM 0 HA MET A 15 -0.046 -0.749 2.786 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.303 -1.794 1.553 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.025 -2.492 0.578 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.939 -4.077 2.248 1.00 0.00 H new ATOM 0 HG3 MET A 15 0.036 -2.884 3.084 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.995 -1.434 5.815 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.478 -1.570 4.895 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.821 -0.592 4.257 1.00 0.00 H new ATOM 271 N TRP A 16 0.643 -0.588 -0.453 1.00 0.00 N ATOM 272 CA TRP A 16 1.797 -0.546 -1.407 1.00 0.00 C ATOM 273 C TRP A 16 2.747 0.594 -1.018 1.00 0.00 C ATOM 274 O TRP A 16 3.939 0.466 -1.204 1.00 0.00 O ATOM 275 CB TRP A 16 1.229 -0.338 -2.814 1.00 0.00 C ATOM 276 CG TRP A 16 2.180 -0.892 -3.826 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.615 -0.230 -4.918 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.820 -2.202 -3.861 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.479 -1.045 -5.624 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.639 -2.272 -5.014 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.769 -3.321 -3.015 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.381 -3.419 -5.312 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.510 -4.472 -3.310 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.315 -4.522 -4.455 1.00 0.00 C ATOM 0 H TRP A 16 -0.272 -0.465 -0.887 1.00 0.00 H new ATOM 0 HA TRP A 16 2.367 -1.475 -1.376 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.261 -0.830 -2.903 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.065 0.724 -2.997 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.333 0.775 -5.196 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.942 -0.773 -6.491 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.153 -3.294 -2.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.000 -3.453 -6.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.460 -5.326 -2.651 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.885 -5.412 -4.676 1.00 0.00 H new ATOM 295 N ASN A 17 2.236 1.679 -0.476 1.00 0.00 N ATOM 296 CA ASN A 17 3.104 2.824 -0.054 1.00 0.00 C ATOM 297 C ASN A 17 4.035 2.316 1.059 1.00 0.00 C ATOM 298 O ASN A 17 5.216 2.611 1.059 1.00 0.00 O ATOM 299 CB ASN A 17 2.150 3.907 0.463 1.00 0.00 C ATOM 300 CG ASN A 17 2.909 5.207 0.722 1.00 0.00 C ATOM 301 OD1 ASN A 17 3.124 5.978 -0.190 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.326 5.497 1.925 1.00 0.00 N ATOM 0 H ASN A 17 1.240 1.818 -0.307 1.00 0.00 H new ATOM 0 HA ASN A 17 3.720 3.225 -0.859 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.358 4.080 -0.265 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.670 3.569 1.382 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.830 6.368 2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.148 4.853 2.696 1.00 0.00 H new ATOM 309 N PHE A 18 3.495 1.544 1.980 1.00 0.00 N ATOM 310 CA PHE A 18 4.294 0.961 3.107 1.00 0.00 C ATOM 311 C PHE A 18 5.397 0.098 2.472 1.00 0.00 C ATOM 312 O PHE A 18 6.522 0.077 2.935 1.00 0.00 O ATOM 313 CB PHE A 18 3.304 0.101 3.907 1.00 0.00 C ATOM 314 CG PHE A 18 3.913 -0.356 5.214 1.00 0.00 C ATOM 315 CD1 PHE A 18 3.784 0.437 6.361 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.604 -1.573 5.281 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.344 0.016 7.573 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.163 -1.995 6.494 1.00 0.00 C ATOM 319 CZ PHE A 18 5.034 -1.201 7.639 1.00 0.00 C ATOM 0 H PHE A 18 2.507 1.289 1.995 1.00 0.00 H new ATOM 0 HA PHE A 18 4.759 1.701 3.758 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.398 0.673 4.105 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.011 -0.766 3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.251 1.375 6.310 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.706 -2.186 4.397 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.244 0.629 8.456 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.694 -2.934 6.546 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.466 -1.527 8.574 1.00 0.00 H new ATOM 329 N ILE A 19 5.064 -0.596 1.406 1.00 0.00 N ATOM 330 CA ILE A 19 6.041 -1.463 0.682 1.00 0.00 C ATOM 331 C ILE A 19 7.000 -0.567 -0.116 1.00 0.00 C ATOM 332 O ILE A 19 8.174 -0.864 -0.161 1.00 0.00 O ATOM 333 CB ILE A 19 5.191 -2.375 -0.221 1.00 0.00 C ATOM 334 CG1 ILE A 19 4.683 -3.554 0.619 1.00 0.00 C ATOM 335 CG2 ILE A 19 5.992 -2.898 -1.422 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.182 -3.749 0.399 1.00 0.00 C ATOM 0 H ILE A 19 4.128 -0.594 1.000 1.00 0.00 H new ATOM 0 HA ILE A 19 6.660 -2.070 1.343 1.00 0.00 H new ATOM 0 HB ILE A 19 4.357 -1.795 -0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.219 -4.463 0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 19 4.883 -3.371 1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.355 -3.537 -2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.342 -2.057 -2.020 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.848 -3.472 -1.066 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.832 -4.588 1.000 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.650 -2.845 0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.992 -3.953 -0.655 1.00 0.00 H new ATOM 348 N SER A 20 6.524 0.496 -0.729 1.00 0.00 N ATOM 349 CA SER A 20 7.400 1.415 -1.526 1.00 0.00 C ATOM 350 C SER A 20 8.597 1.912 -0.704 1.00 0.00 C ATOM 351 O SER A 20 9.714 1.892 -1.185 1.00 0.00 O ATOM 352 CB SER A 20 6.526 2.593 -1.962 1.00 0.00 C ATOM 353 OG SER A 20 5.798 2.221 -3.123 1.00 0.00 O ATOM 0 H SER A 20 5.541 0.769 -0.708 1.00 0.00 H new ATOM 0 HA SER A 20 7.813 0.887 -2.386 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.841 2.871 -1.161 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.146 3.466 -2.169 1.00 0.00 H new ATOM 0 HG SER A 20 5.070 1.614 -2.872 1.00 0.00 H new ATOM 359 N GLY A 21 8.375 2.347 0.516 1.00 0.00 N ATOM 360 CA GLY A 21 9.494 2.840 1.379 1.00 0.00 C ATOM 361 C GLY A 21 10.450 1.679 1.681 1.00 0.00 C ATOM 362 O GLY A 21 11.653 1.834 1.579 1.00 0.00 O ATOM 0 H GLY A 21 7.454 2.381 0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 21 10.029 3.645 0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.098 3.252 2.308 1.00 0.00 H new ATOM 366 N ILE A 22 9.916 0.532 2.040 1.00 0.00 N ATOM 367 CA ILE A 22 10.767 -0.664 2.350 1.00 0.00 C ATOM 368 C ILE A 22 11.429 -1.184 1.065 1.00 0.00 C ATOM 369 O ILE A 22 12.589 -1.538 1.103 1.00 0.00 O ATOM 370 CB ILE A 22 9.846 -1.725 2.977 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.384 -1.261 4.365 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.586 -3.061 3.125 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.110 -2.005 4.776 1.00 0.00 C ATOM 0 H ILE A 22 8.913 0.373 2.132 1.00 0.00 H new ATOM 0 HA ILE A 22 11.569 -0.412 3.044 1.00 0.00 H new ATOM 0 HB ILE A 22 8.985 -1.859 2.322 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.171 -1.441 5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 22 9.199 -0.187 4.354 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.919 -3.799 3.570 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.909 -3.409 2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.457 -2.925 3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.793 -1.666 5.762 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.321 -1.802 4.052 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.308 -3.076 4.807 1.00 0.00 H new ATOM 385 N GLN A 23 10.730 -1.229 -0.048 1.00 0.00 N ATOM 386 CA GLN A 23 11.331 -1.724 -1.332 1.00 0.00 C ATOM 387 C GLN A 23 12.579 -0.910 -1.718 1.00 0.00 C ATOM 388 O GLN A 23 13.451 -1.409 -2.403 1.00 0.00 O ATOM 389 CB GLN A 23 10.211 -1.692 -2.392 1.00 0.00 C ATOM 390 CG GLN A 23 10.109 -0.344 -3.121 1.00 0.00 C ATOM 391 CD GLN A 23 10.422 -0.478 -4.615 1.00 0.00 C ATOM 392 OE1 GLN A 23 9.774 0.148 -5.428 1.00 0.00 O ATOM 393 NE2 GLN A 23 11.382 -1.259 -5.031 1.00 0.00 N ATOM 0 H GLN A 23 9.755 -0.940 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 23 11.698 -2.746 -1.236 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.388 -2.481 -3.123 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.258 -1.911 -1.911 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.105 0.062 -2.995 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.799 0.367 -2.668 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.934 -1.791 -4.358 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.580 -1.337 -6.029 1.00 0.00 H new