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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0193 X(o=-0.019,f=-0.0028) USER MOD Single : A 15 MET CE :methyl 176:sc= 0 (180deg=-0.0259) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc=-0.00791 X(o=-0.0079,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.660 0.243 -1.487 1.00 0.00 N ATOM 182 CA TRP A 11 -5.656 -0.210 -2.497 1.00 0.00 C ATOM 183 C TRP A 11 -4.476 0.758 -2.557 1.00 0.00 C ATOM 184 O TRP A 11 -3.343 0.329 -2.494 1.00 0.00 O ATOM 185 CB TRP A 11 -6.347 -0.200 -3.867 1.00 0.00 C ATOM 186 CG TRP A 11 -6.126 -1.472 -4.620 1.00 0.00 C ATOM 187 CD1 TRP A 11 -7.058 -2.008 -5.431 1.00 0.00 C ATOM 188 CD2 TRP A 11 -4.970 -2.363 -4.674 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.565 -3.174 -5.981 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.281 -3.437 -5.546 1.00 0.00 C ATOM 191 CE3 TRP A 11 -3.702 -2.356 -4.066 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -4.361 -4.460 -5.800 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -2.779 -3.378 -4.318 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.106 -4.429 -5.182 1.00 0.00 C ATOM 0 HA TRP A 11 -5.289 -1.200 -2.228 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.417 -0.041 -3.731 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.972 0.638 -4.455 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -8.036 -1.591 -5.621 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -7.084 -3.767 -6.628 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.437 -1.552 -3.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.618 -5.268 -6.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.809 -3.355 -3.843 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.390 -5.215 -5.372 1.00 0.00 H new ATOM 205 N ALA A 12 -4.733 2.040 -2.681 1.00 0.00 N ATOM 206 CA ALA A 12 -3.614 3.030 -2.749 1.00 0.00 C ATOM 207 C ALA A 12 -2.717 2.894 -1.510 1.00 0.00 C ATOM 208 O ALA A 12 -1.508 2.866 -1.634 1.00 0.00 O ATOM 209 CB ALA A 12 -4.244 4.424 -2.830 1.00 0.00 C ATOM 0 H ALA A 12 -5.669 2.441 -2.738 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.985 2.856 -3.622 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.457 5.176 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.868 4.490 -3.721 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.856 4.599 -1.945 1.00 0.00 H new ATOM 215 N LYS A 13 -3.305 2.797 -0.338 1.00 0.00 N ATOM 216 CA LYS A 13 -2.520 2.645 0.929 1.00 0.00 C ATOM 217 C LYS A 13 -1.817 1.279 0.907 1.00 0.00 C ATOM 218 O LYS A 13 -0.675 1.170 1.307 1.00 0.00 O ATOM 219 CB LYS A 13 -3.541 2.718 2.071 1.00 0.00 C ATOM 220 CG LYS A 13 -2.818 2.931 3.404 1.00 0.00 C ATOM 221 CD LYS A 13 -3.762 2.623 4.570 1.00 0.00 C ATOM 222 CE LYS A 13 -4.496 3.898 5.003 1.00 0.00 C ATOM 223 NZ LYS A 13 -5.432 3.490 6.093 1.00 0.00 N ATOM 0 H LYS A 13 -4.316 2.817 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.758 3.415 1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.241 3.534 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.125 1.799 2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.940 2.287 3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.464 3.960 3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.483 1.862 4.273 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.197 2.217 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.792 4.652 5.356 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.040 4.337 4.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.960 4.322 6.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.099 2.779 5.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.890 3.084 6.882 1.00 0.00 H new ATOM 237 N HIS A 14 -2.498 0.257 0.435 1.00 0.00 N ATOM 238 CA HIS A 14 -1.915 -1.118 0.354 1.00 0.00 C ATOM 239 C HIS A 14 -0.743 -1.093 -0.637 1.00 0.00 C ATOM 240 O HIS A 14 0.305 -1.640 -0.350 1.00 0.00 O ATOM 241 CB HIS A 14 -3.049 -2.027 -0.138 1.00 0.00 C ATOM 242 CG HIS A 14 -2.659 -3.469 0.031 1.00 0.00 C ATOM 243 ND1 HIS A 14 -3.175 -4.256 1.045 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.804 -4.278 -0.677 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.633 -5.480 0.923 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.790 -5.550 -0.110 1.00 0.00 N ATOM 0 H HIS A 14 -3.457 0.325 0.095 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.532 -1.477 1.309 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.961 -1.820 0.421 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.264 -1.820 -1.186 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.231 -3.974 -1.541 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.853 -6.307 1.581 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.252 -6.360 -0.418 1.00 0.00 H new ATOM 254 N MET A 15 -0.914 -0.458 -1.778 1.00 0.00 N ATOM 255 CA MET A 15 0.180 -0.371 -2.797 1.00 0.00 C ATOM 256 C MET A 15 1.314 0.458 -2.180 1.00 0.00 C ATOM 257 O MET A 15 2.460 0.058 -2.237 1.00 0.00 O ATOM 258 CB MET A 15 -0.405 0.323 -4.036 1.00 0.00 C ATOM 259 CG MET A 15 0.374 -0.104 -5.287 1.00 0.00 C ATOM 260 SD MET A 15 -0.769 -0.723 -6.547 1.00 0.00 S ATOM 261 CE MET A 15 -0.165 -2.429 -6.604 1.00 0.00 C ATOM 0 H MET A 15 -1.780 0.009 -2.047 1.00 0.00 H new ATOM 0 HA MET A 15 0.569 -1.347 -3.085 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.458 0.064 -4.146 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.354 1.405 -3.916 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.938 0.742 -5.680 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.097 -0.878 -5.029 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.789 -3.014 -7.280 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.865 -2.439 -6.962 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.206 -2.863 -5.605 1.00 0.00 H new ATOM 271 N TRP A 16 0.996 1.589 -1.582 1.00 0.00 N ATOM 272 CA TRP A 16 2.038 2.451 -0.936 1.00 0.00 C ATOM 273 C TRP A 16 2.701 1.644 0.188 1.00 0.00 C ATOM 274 O TRP A 16 3.896 1.745 0.386 1.00 0.00 O ATOM 275 CB TRP A 16 1.321 3.694 -0.387 1.00 0.00 C ATOM 276 CG TRP A 16 2.143 4.927 -0.610 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.321 5.909 0.302 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.895 5.333 -1.792 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.131 6.891 -0.240 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.512 6.581 -1.530 1.00 0.00 C ATOM 281 CE3 TRP A 16 3.097 4.744 -3.049 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.302 7.220 -2.491 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.889 5.380 -4.015 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.491 6.614 -3.738 1.00 0.00 C ATOM 0 H TRP A 16 0.045 1.952 -1.515 1.00 0.00 H new ATOM 0 HA TRP A 16 2.814 2.761 -1.636 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.352 3.805 -0.874 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.129 3.567 0.679 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.898 5.924 1.296 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.412 7.739 0.253 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.638 3.793 -3.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.762 8.172 -2.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.036 4.916 -4.979 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.101 7.098 -4.487 1.00 0.00 H new ATOM 295 N ASN A 17 1.936 0.846 0.901 1.00 0.00 N ATOM 296 CA ASN A 17 2.493 0.009 2.006 1.00 0.00 C ATOM 297 C ASN A 17 3.504 -0.969 1.394 1.00 0.00 C ATOM 298 O ASN A 17 4.580 -1.143 1.934 1.00 0.00 O ATOM 299 CB ASN A 17 1.307 -0.732 2.637 1.00 0.00 C ATOM 300 CG ASN A 17 1.814 -1.717 3.691 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.516 -1.328 4.601 1.00 0.00 O ATOM 302 ND2 ASN A 17 1.499 -2.981 3.619 1.00 0.00 N ATOM 0 H ASN A 17 0.932 0.741 0.757 1.00 0.00 H new ATOM 0 HA ASN A 17 3.004 0.597 2.769 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.621 -0.018 3.093 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.748 -1.264 1.868 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.842 -3.633 4.324 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.909 -3.317 2.858 1.00 0.00 H new ATOM 309 N PHE A 18 3.161 -1.581 0.279 1.00 0.00 N ATOM 310 CA PHE A 18 4.083 -2.540 -0.411 1.00 0.00 C ATOM 311 C PHE A 18 5.396 -1.787 -0.691 1.00 0.00 C ATOM 312 O PHE A 18 6.475 -2.307 -0.475 1.00 0.00 O ATOM 313 CB PHE A 18 3.361 -2.925 -1.712 1.00 0.00 C ATOM 314 CG PHE A 18 4.228 -3.822 -2.565 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.430 -5.162 -2.210 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.834 -3.305 -3.717 1.00 0.00 C ATOM 317 CE1 PHE A 18 5.235 -5.982 -3.008 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.639 -4.126 -4.514 1.00 0.00 C ATOM 319 CZ PHE A 18 5.840 -5.465 -4.159 1.00 0.00 C ATOM 0 H PHE A 18 2.263 -1.451 -0.188 1.00 0.00 H new ATOM 0 HA PHE A 18 4.319 -3.434 0.167 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.426 -3.433 -1.477 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.103 -2.025 -2.270 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.965 -5.562 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.680 -2.272 -3.990 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.390 -7.015 -2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.105 -3.727 -5.403 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.462 -6.099 -4.773 1.00 0.00 H new ATOM 329 N ILE A 19 5.275 -0.561 -1.154 1.00 0.00 N ATOM 330 CA ILE A 19 6.454 0.309 -1.459 1.00 0.00 C ATOM 331 C ILE A 19 7.243 0.535 -0.160 1.00 0.00 C ATOM 332 O ILE A 19 8.455 0.485 -0.190 1.00 0.00 O ATOM 333 CB ILE A 19 5.851 1.592 -2.065 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.782 1.427 -3.587 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.654 2.855 -1.727 1.00 0.00 C ATOM 336 CD1 ILE A 19 4.389 1.805 -4.095 1.00 0.00 C ATOM 0 H ILE A 19 4.375 -0.117 -1.338 1.00 0.00 H new ATOM 0 HA ILE A 19 7.168 -0.118 -2.163 1.00 0.00 H new ATOM 0 HB ILE A 19 4.860 1.725 -1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 19 6.534 2.056 -4.063 1.00 0.00 H new ATOM 0 HG13 ILE A 19 6.010 0.396 -3.859 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.177 3.722 -2.183 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.688 2.986 -0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.669 2.755 -2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.351 1.684 -5.178 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.645 1.158 -3.631 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.177 2.843 -3.838 1.00 0.00 H new ATOM 348 N SER A 20 6.575 0.765 0.952 1.00 0.00 N ATOM 349 CA SER A 20 7.273 0.983 2.262 1.00 0.00 C ATOM 350 C SER A 20 8.120 -0.248 2.622 1.00 0.00 C ATOM 351 O SER A 20 9.205 -0.102 3.157 1.00 0.00 O ATOM 352 CB SER A 20 6.183 1.209 3.315 1.00 0.00 C ATOM 353 OG SER A 20 6.060 2.603 3.559 1.00 0.00 O ATOM 0 H SER A 20 5.557 0.811 1.005 1.00 0.00 H new ATOM 0 HA SER A 20 7.944 1.840 2.210 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.233 0.802 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.436 0.686 4.237 1.00 0.00 H new ATOM 0 HG SER A 20 5.363 2.757 4.231 1.00 0.00 H new ATOM 359 N GLY A 21 7.642 -1.440 2.329 1.00 0.00 N ATOM 360 CA GLY A 21 8.408 -2.688 2.637 1.00 0.00 C ATOM 361 C GLY A 21 9.704 -2.672 1.819 1.00 0.00 C ATOM 362 O GLY A 21 10.777 -2.872 2.358 1.00 0.00 O ATOM 0 H GLY A 21 6.739 -1.598 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.632 -2.743 3.702 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.814 -3.568 2.391 1.00 0.00 H new ATOM 366 N ILE A 22 9.598 -2.424 0.532 1.00 0.00 N ATOM 367 CA ILE A 22 10.810 -2.375 -0.347 1.00 0.00 C ATOM 368 C ILE A 22 11.647 -1.140 0.034 1.00 0.00 C ATOM 369 O ILE A 22 12.858 -1.227 0.065 1.00 0.00 O ATOM 370 CB ILE A 22 10.286 -2.351 -1.796 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.913 -3.777 -2.224 1.00 0.00 C ATOM 372 CG2 ILE A 22 11.349 -1.824 -2.766 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.397 -3.972 -2.182 1.00 0.00 C ATOM 0 H ILE A 22 8.715 -2.252 0.051 1.00 0.00 H new ATOM 0 HA ILE A 22 11.472 -3.233 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 22 9.418 -1.692 -1.827 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.282 -3.968 -3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 22 10.396 -4.498 -1.565 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.947 -1.820 -3.779 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.629 -0.809 -2.483 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.228 -2.467 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.152 -4.989 -2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 22 8.036 -3.802 -1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.920 -3.264 -2.860 1.00 0.00 H new ATOM 385 N GLN A 23 11.020 -0.017 0.328 1.00 0.00 N ATOM 386 CA GLN A 23 11.758 1.230 0.722 1.00 0.00 C ATOM 387 C GLN A 23 12.621 0.941 1.959 1.00 0.00 C ATOM 388 O GLN A 23 13.763 1.356 2.035 1.00 0.00 O ATOM 389 CB GLN A 23 10.696 2.300 1.025 1.00 0.00 C ATOM 390 CG GLN A 23 11.160 3.685 0.559 1.00 0.00 C ATOM 391 CD GLN A 23 10.027 4.394 -0.194 1.00 0.00 C ATOM 392 OE1 GLN A 23 9.280 5.156 0.387 1.00 0.00 O ATOM 393 NE2 GLN A 23 9.857 4.185 -1.471 1.00 0.00 N ATOM 0 H GLN A 23 10.005 0.086 0.310 1.00 0.00 H new ATOM 0 HA GLN A 23 12.422 1.576 -0.070 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.761 2.040 0.528 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.493 2.322 2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.466 4.283 1.418 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.032 3.587 -0.088 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.477 3.548 -1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.104 4.659 -1.970 1.00 0.00 H new