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=-0.089) 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 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.078 K(o=-0.078,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.260 -1.487 -1.231 1.00 0.00 N ATOM 182 CA TRP A 11 -5.765 -0.101 -0.971 1.00 0.00 C ATOM 183 C TRP A 11 -4.876 -0.022 0.268 1.00 0.00 C ATOM 184 O TRP A 11 -3.821 0.571 0.182 1.00 0.00 O ATOM 185 CB TRP A 11 -6.993 0.797 -0.780 1.00 0.00 C ATOM 186 CG TRP A 11 -6.806 2.080 -1.521 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.577 2.174 -2.848 1.00 0.00 C ATOM 188 CD2 TRP A 11 -6.827 3.443 -1.009 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.459 3.506 -3.191 1.00 0.00 N ATOM 190 CE2 TRP A 11 -6.605 4.329 -2.093 1.00 0.00 C ATOM 191 CE3 TRP A 11 -7.016 3.991 0.271 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -6.572 5.714 -1.907 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -6.983 5.380 0.459 1.00 0.00 C ATOM 194 CH2 TRP A 11 -6.762 6.240 -0.625 1.00 0.00 C ATOM 0 HA TRP A 11 -5.155 0.220 -1.816 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.887 0.287 -1.139 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -7.145 0.998 0.280 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.499 1.341 -3.531 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.285 3.840 -4.139 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.188 3.339 1.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.401 6.372 -2.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.129 5.790 1.447 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.738 7.309 -0.471 1.00 0.00 H new ATOM 205 N ALA A 12 -5.275 -0.590 1.384 1.00 0.00 N ATOM 206 CA ALA A 12 -4.414 -0.519 2.606 1.00 0.00 C ATOM 207 C ALA A 12 -3.061 -1.176 2.310 1.00 0.00 C ATOM 208 O ALA A 12 -2.034 -0.614 2.638 1.00 0.00 O ATOM 209 CB ALA A 12 -5.141 -1.255 3.735 1.00 0.00 C ATOM 0 H ALA A 12 -6.153 -1.096 1.499 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.233 0.515 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.536 -1.220 4.641 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.102 -0.776 3.922 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.303 -2.294 3.447 1.00 0.00 H new ATOM 215 N LYS A 13 -3.065 -2.337 1.690 1.00 0.00 N ATOM 216 CA LYS A 13 -1.788 -3.040 1.349 1.00 0.00 C ATOM 217 C LYS A 13 -1.039 -2.200 0.304 1.00 0.00 C ATOM 218 O LYS A 13 0.159 -2.023 0.413 1.00 0.00 O ATOM 219 CB LYS A 13 -2.172 -4.414 0.785 1.00 0.00 C ATOM 220 CG LYS A 13 -2.194 -5.449 1.914 1.00 0.00 C ATOM 221 CD LYS A 13 -2.085 -6.863 1.333 1.00 0.00 C ATOM 222 CE LYS A 13 -2.264 -7.911 2.440 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.733 -8.143 2.574 1.00 0.00 N ATOM 0 H LYS A 13 -3.911 -2.830 1.404 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.138 -3.168 2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.151 -4.361 0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.459 -4.715 0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.369 -5.266 2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.116 -5.353 2.488 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.842 -7.006 0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.114 -6.993 0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.747 -8.836 2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.840 -7.558 3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.906 -8.850 3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.204 -7.251 2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.114 -8.490 1.670 1.00 0.00 H new ATOM 237 N HIS A 14 -1.744 -1.686 -0.681 1.00 0.00 N ATOM 238 CA HIS A 14 -1.120 -0.840 -1.748 1.00 0.00 C ATOM 239 C HIS A 14 -0.475 0.385 -1.079 1.00 0.00 C ATOM 240 O HIS A 14 0.669 0.704 -1.345 1.00 0.00 O ATOM 241 CB HIS A 14 -2.274 -0.437 -2.677 1.00 0.00 C ATOM 242 CG HIS A 14 -1.736 0.143 -3.954 1.00 0.00 C ATOM 243 ND1 HIS A 14 -1.002 -0.615 -4.850 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.814 1.401 -4.499 1.00 0.00 C ATOM 245 CE1 HIS A 14 -0.669 0.183 -5.878 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.138 1.423 -5.717 1.00 0.00 N ATOM 0 H HIS A 14 -2.749 -1.823 -0.790 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.342 -1.354 -2.312 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.894 -1.306 -2.897 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.913 0.292 -2.179 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.321 2.243 -4.052 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.092 -0.139 -6.732 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.026 2.215 -6.349 1.00 0.00 H new ATOM 254 N MET A 15 -1.209 1.047 -0.210 1.00 0.00 N ATOM 255 CA MET A 15 -0.684 2.247 0.515 1.00 0.00 C ATOM 256 C MET A 15 0.473 1.795 1.415 1.00 0.00 C ATOM 257 O MET A 15 1.504 2.439 1.440 1.00 0.00 O ATOM 258 CB MET A 15 -1.848 2.813 1.341 1.00 0.00 C ATOM 259 CG MET A 15 -1.773 4.342 1.378 1.00 0.00 C ATOM 260 SD MET A 15 -2.168 5.017 -0.255 1.00 0.00 S ATOM 261 CE MET A 15 -1.278 6.583 -0.082 1.00 0.00 C ATOM 0 H MET A 15 -2.169 0.798 0.029 1.00 0.00 H new ATOM 0 HA MET A 15 -0.310 3.015 -0.161 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.798 2.498 0.909 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.812 2.415 2.355 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.470 4.731 2.120 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.775 4.659 1.681 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.391 7.168 -0.995 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.685 7.142 0.760 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.221 6.383 0.092 1.00 0.00 H new ATOM 271 N TRP A 16 0.319 0.700 2.133 1.00 0.00 N ATOM 272 CA TRP A 16 1.417 0.201 3.018 1.00 0.00 C ATOM 273 C TRP A 16 2.635 -0.153 2.158 1.00 0.00 C ATOM 274 O TRP A 16 3.748 -0.005 2.619 1.00 0.00 O ATOM 275 CB TRP A 16 0.895 -1.018 3.789 1.00 0.00 C ATOM 276 CG TRP A 16 1.464 -1.033 5.175 1.00 0.00 C ATOM 277 CD1 TRP A 16 1.951 -2.131 5.794 1.00 0.00 C ATOM 278 CD2 TRP A 16 1.614 0.066 6.124 1.00 0.00 C ATOM 279 NE1 TRP A 16 2.391 -1.782 7.058 1.00 0.00 N ATOM 280 CE2 TRP A 16 2.205 -0.438 7.309 1.00 0.00 C ATOM 281 CE3 TRP A 16 1.300 1.433 6.071 1.00 0.00 C ATOM 282 CZ2 TRP A 16 2.472 0.392 8.402 1.00 0.00 C ATOM 283 CZ3 TRP A 16 1.565 2.269 7.164 1.00 0.00 C ATOM 284 CH2 TRP A 16 2.150 1.751 8.327 1.00 0.00 C ATOM 0 H TRP A 16 -0.528 0.131 2.140 1.00 0.00 H new ATOM 0 HA TRP A 16 1.725 0.963 3.734 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.194 -0.990 3.835 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.169 -1.934 3.265 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.990 -3.123 5.369 1.00 0.00 H new ATOM 0 HE1 TRP A 16 2.802 -2.437 7.723 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.850 1.844 5.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 2.923 -0.013 9.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.317 3.319 7.110 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.352 2.401 9.165 1.00 0.00 H new ATOM 295 N ASN A 17 2.440 -0.595 0.932 1.00 0.00 N ATOM 296 CA ASN A 17 3.594 -0.935 0.044 1.00 0.00 C ATOM 297 C ASN A 17 4.380 0.361 -0.199 1.00 0.00 C ATOM 298 O ASN A 17 5.596 0.353 -0.173 1.00 0.00 O ATOM 299 CB ASN A 17 3.009 -1.483 -1.262 1.00 0.00 C ATOM 300 CG ASN A 17 4.115 -2.165 -2.068 1.00 0.00 C ATOM 301 OD1 ASN A 17 4.309 -3.356 -1.947 1.00 0.00 O ATOM 302 ND2 ASN A 17 4.856 -1.470 -2.889 1.00 0.00 N ATOM 0 H ASN A 17 1.522 -0.734 0.510 1.00 0.00 H new ATOM 0 HA ASN A 17 4.262 -1.679 0.478 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.211 -2.193 -1.046 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.567 -0.674 -1.843 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.593 -1.929 -3.424 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.698 -0.468 -2.995 1.00 0.00 H new ATOM 309 N PHE A 18 3.680 1.459 -0.411 1.00 0.00 N ATOM 310 CA PHE A 18 4.335 2.786 -0.635 1.00 0.00 C ATOM 311 C PHE A 18 5.116 3.117 0.650 1.00 0.00 C ATOM 312 O PHE A 18 6.234 3.596 0.602 1.00 0.00 O ATOM 313 CB PHE A 18 3.183 3.777 -0.862 1.00 0.00 C ATOM 314 CG PHE A 18 3.712 5.102 -1.361 1.00 0.00 C ATOM 315 CD1 PHE A 18 3.894 5.312 -2.734 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.020 6.122 -0.452 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.382 6.540 -3.197 1.00 0.00 C ATOM 318 CE2 PHE A 18 4.508 7.350 -0.916 1.00 0.00 C ATOM 319 CZ PHE A 18 4.690 7.559 -2.288 1.00 0.00 C ATOM 0 H PHE A 18 2.661 1.485 -0.438 1.00 0.00 H new ATOM 0 HA PHE A 18 5.022 2.813 -1.480 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.479 3.365 -1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.635 3.925 0.068 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.658 4.526 -3.436 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.881 5.962 0.607 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.521 6.701 -4.256 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.744 8.136 -0.215 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.068 8.506 -2.645 1.00 0.00 H new ATOM 329 N ILE A 19 4.518 2.840 1.790 1.00 0.00 N ATOM 330 CA ILE A 19 5.164 3.093 3.115 1.00 0.00 C ATOM 331 C ILE A 19 6.348 2.122 3.273 1.00 0.00 C ATOM 332 O ILE A 19 7.367 2.508 3.809 1.00 0.00 O ATOM 333 CB ILE A 19 4.056 2.859 4.160 1.00 0.00 C ATOM 334 CG1 ILE A 19 3.066 4.036 4.142 1.00 0.00 C ATOM 335 CG2 ILE A 19 4.621 2.668 5.575 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.725 5.349 4.585 1.00 0.00 C ATOM 0 H ILE A 19 3.583 2.438 1.853 1.00 0.00 H new ATOM 0 HA ILE A 19 5.568 4.099 3.226 1.00 0.00 H new ATOM 0 HB ILE A 19 3.540 1.937 3.891 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.662 4.154 3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.225 3.813 4.799 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.801 2.507 6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.285 1.804 5.588 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.178 3.558 5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.989 6.153 4.557 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.106 5.241 5.601 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.549 5.588 3.912 1.00 0.00 H new ATOM 348 N SER A 20 6.224 0.893 2.812 1.00 0.00 N ATOM 349 CA SER A 20 7.332 -0.111 2.920 1.00 0.00 C ATOM 350 C SER A 20 8.577 0.390 2.176 1.00 0.00 C ATOM 351 O SER A 20 9.684 0.206 2.646 1.00 0.00 O ATOM 352 CB SER A 20 6.821 -1.419 2.309 1.00 0.00 C ATOM 353 OG SER A 20 7.463 -2.510 2.958 1.00 0.00 O ATOM 0 H SER A 20 5.382 0.540 2.357 1.00 0.00 H new ATOM 0 HA SER A 20 7.617 -0.266 3.961 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.740 -1.493 2.426 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.028 -1.442 1.239 1.00 0.00 H new ATOM 0 HG SER A 20 7.142 -3.353 2.576 1.00 0.00 H new ATOM 359 N GLY A 21 8.413 1.027 1.038 1.00 0.00 N ATOM 360 CA GLY A 21 9.587 1.554 0.276 1.00 0.00 C ATOM 361 C GLY A 21 10.190 2.703 1.096 1.00 0.00 C ATOM 362 O GLY A 21 11.395 2.806 1.232 1.00 0.00 O ATOM 0 H GLY A 21 7.507 1.204 0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 21 10.325 0.768 0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.279 1.906 -0.708 1.00 0.00 H new ATOM 366 N ILE A 22 9.348 3.553 1.644 1.00 0.00 N ATOM 367 CA ILE A 22 9.818 4.708 2.474 1.00 0.00 C ATOM 368 C ILE A 22 10.447 4.175 3.770 1.00 0.00 C ATOM 369 O ILE A 22 11.514 4.620 4.147 1.00 0.00 O ATOM 370 CB ILE A 22 8.577 5.575 2.754 1.00 0.00 C ATOM 371 CG1 ILE A 22 8.095 6.252 1.461 1.00 0.00 C ATOM 372 CG2 ILE A 22 8.870 6.652 3.808 1.00 0.00 C ATOM 373 CD1 ILE A 22 9.158 7.193 0.879 1.00 0.00 C ATOM 0 H ILE A 22 8.335 3.491 1.547 1.00 0.00 H new ATOM 0 HA ILE A 22 10.579 5.303 1.969 1.00 0.00 H new ATOM 0 HB ILE A 22 7.798 4.915 3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.842 5.490 0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.184 6.814 1.663 1.00 0.00 H new ATOM 0 HG21 ILE A 22 7.972 7.245 3.981 1.00 0.00 H new ATOM 0 HG22 ILE A 22 9.175 6.176 4.740 1.00 0.00 H new ATOM 0 HG23 ILE A 22 9.671 7.301 3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.778 7.651 -0.034 1.00 0.00 H new ATOM 0 HD12 ILE A 22 9.392 7.971 1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.061 6.626 0.652 1.00 0.00 H new ATOM 385 N GLN A 23 9.805 3.239 4.436 1.00 0.00 N ATOM 386 CA GLN A 23 10.348 2.661 5.707 1.00 0.00 C ATOM 387 C GLN A 23 11.718 2.001 5.492 1.00 0.00 C ATOM 388 O GLN A 23 12.522 1.971 6.404 1.00 0.00 O ATOM 389 CB GLN A 23 9.279 1.703 6.267 1.00 0.00 C ATOM 390 CG GLN A 23 9.393 0.280 5.705 1.00 0.00 C ATOM 391 CD GLN A 23 10.125 -0.629 6.694 1.00 0.00 C ATOM 392 OE1 GLN A 23 11.311 -0.857 6.564 1.00 0.00 O ATOM 393 NE2 GLN A 23 9.468 -1.166 7.685 1.00 0.00 N ATOM 0 H GLN A 23 8.910 2.846 4.144 1.00 0.00 H new ATOM 0 HA GLN A 23 10.541 3.443 6.441 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.365 1.666 7.353 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.289 2.099 6.039 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.399 -0.118 5.503 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.928 0.299 4.755 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.472 -0.977 7.798 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.950 -1.774 8.347 1.00 0.00 H new