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= -0.438 X(o=-0.44,f=-0.052) USER MOD Single : A 15 MET CE :methyl 155:sc= -0.184 (180deg=-0.739) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.495 -1.031 -0.996 1.00 0.00 N ATOM 182 CA TRP A 11 -5.688 -2.226 -1.390 1.00 0.00 C ATOM 183 C TRP A 11 -4.407 -1.847 -2.130 1.00 0.00 C ATOM 184 O TRP A 11 -3.343 -2.227 -1.686 1.00 0.00 O ATOM 185 CB TRP A 11 -6.559 -3.100 -2.299 1.00 0.00 C ATOM 186 CG TRP A 11 -6.300 -4.532 -1.976 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.861 -5.175 -0.936 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.443 -5.497 -2.651 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.412 -6.481 -0.920 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.536 -6.729 -1.958 1.00 0.00 C ATOM 191 CE3 TRP A 11 -4.608 -5.429 -3.779 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -4.821 -7.855 -2.373 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -3.889 -6.557 -4.198 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.995 -7.766 -3.499 1.00 0.00 C ATOM 0 HA TRP A 11 -5.389 -2.756 -0.486 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.613 -2.864 -2.153 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.330 -2.901 -3.346 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.551 -4.740 -0.228 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.693 -7.176 -0.228 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.520 -4.502 -4.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.905 -8.785 -1.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.249 -6.493 -5.066 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.439 -8.631 -3.829 1.00 0.00 H new ATOM 205 N ALA A 12 -4.500 -1.124 -3.222 1.00 0.00 N ATOM 206 CA ALA A 12 -3.260 -0.741 -3.964 1.00 0.00 C ATOM 207 C ALA A 12 -2.438 0.252 -3.134 1.00 0.00 C ATOM 208 O ALA A 12 -1.225 0.186 -3.160 1.00 0.00 O ATOM 209 CB ALA A 12 -3.681 -0.122 -5.299 1.00 0.00 C ATOM 0 H ALA A 12 -5.373 -0.786 -3.627 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.635 -1.616 -4.146 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.794 0.167 -5.862 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.254 -0.850 -5.873 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.296 0.759 -5.114 1.00 0.00 H new ATOM 215 N LYS A 13 -3.074 1.147 -2.405 1.00 0.00 N ATOM 216 CA LYS A 13 -2.324 2.135 -1.563 1.00 0.00 C ATOM 217 C LYS A 13 -1.535 1.334 -0.516 1.00 0.00 C ATOM 218 O LYS A 13 -0.348 1.539 -0.350 1.00 0.00 O ATOM 219 CB LYS A 13 -3.373 3.051 -0.911 1.00 0.00 C ATOM 220 CG LYS A 13 -2.840 4.485 -0.800 1.00 0.00 C ATOM 221 CD LYS A 13 -2.503 4.815 0.658 1.00 0.00 C ATOM 222 CE LYS A 13 -1.988 6.257 0.768 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.177 7.122 1.037 1.00 0.00 N ATOM 0 H LYS A 13 -4.089 1.233 -2.359 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.624 2.747 -2.132 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.289 3.042 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.628 2.674 0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.951 4.599 -1.421 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.584 5.187 -1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.388 4.688 1.281 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.749 4.122 1.031 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.256 6.346 1.571 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.490 6.561 -0.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.874 8.113 1.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.856 7.032 0.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.630 6.824 1.924 1.00 0.00 H new ATOM 237 N HIS A 14 -2.197 0.421 0.160 1.00 0.00 N ATOM 238 CA HIS A 14 -1.541 -0.438 1.195 1.00 0.00 C ATOM 239 C HIS A 14 -0.480 -1.298 0.493 1.00 0.00 C ATOM 240 O HIS A 14 0.643 -1.383 0.953 1.00 0.00 O ATOM 241 CB HIS A 14 -2.666 -1.302 1.787 1.00 0.00 C ATOM 242 CG HIS A 14 -2.156 -2.236 2.856 1.00 0.00 C ATOM 243 ND1 HIS A 14 -2.988 -3.145 3.490 1.00 0.00 N ATOM 244 CD2 HIS A 14 -0.914 -2.423 3.417 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.249 -3.826 4.382 1.00 0.00 C ATOM 246 NE2 HIS A 14 -0.976 -3.426 4.381 1.00 0.00 N ATOM 0 H HIS A 14 -3.191 0.233 0.031 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.046 0.128 1.984 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.437 -0.656 2.207 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.135 -1.882 0.992 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.023 -1.874 3.150 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.638 -4.603 5.023 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.214 -3.778 4.960 1.00 0.00 H new ATOM 254 N MET A 15 -0.832 -1.923 -0.609 1.00 0.00 N ATOM 255 CA MET A 15 0.127 -2.785 -1.375 1.00 0.00 C ATOM 256 C MET A 15 1.345 -1.962 -1.814 1.00 0.00 C ATOM 257 O MET A 15 2.467 -2.383 -1.601 1.00 0.00 O ATOM 258 CB MET A 15 -0.641 -3.308 -2.594 1.00 0.00 C ATOM 259 CG MET A 15 -1.211 -4.699 -2.308 1.00 0.00 C ATOM 260 SD MET A 15 0.045 -5.953 -2.673 1.00 0.00 S ATOM 261 CE MET A 15 0.400 -6.454 -0.970 1.00 0.00 C ATOM 0 H MET A 15 -1.765 -1.870 -1.018 1.00 0.00 H new ATOM 0 HA MET A 15 0.498 -3.608 -0.765 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.449 -2.621 -2.845 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.021 -3.350 -3.459 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.519 -4.770 -1.265 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.100 -4.871 -2.915 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.788 -7.473 -0.964 1.00 0.00 H new ATOM 0 HE2 MET A 15 1.141 -5.781 -0.540 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.515 -6.411 -0.380 1.00 0.00 H new ATOM 271 N TRP A 16 1.139 -0.806 -2.407 1.00 0.00 N ATOM 272 CA TRP A 16 2.291 0.041 -2.843 1.00 0.00 C ATOM 273 C TRP A 16 3.034 0.534 -1.602 1.00 0.00 C ATOM 274 O TRP A 16 4.238 0.687 -1.649 1.00 0.00 O ATOM 275 CB TRP A 16 1.752 1.210 -3.675 1.00 0.00 C ATOM 276 CG TRP A 16 2.647 1.430 -4.855 1.00 0.00 C ATOM 277 CD1 TRP A 16 3.097 2.631 -5.280 1.00 0.00 C ATOM 278 CD2 TRP A 16 3.208 0.441 -5.768 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.896 2.445 -6.395 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.995 1.110 -6.735 1.00 0.00 C ATOM 281 CE3 TRP A 16 3.105 -0.957 -5.842 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.659 0.405 -7.745 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.768 -1.666 -6.852 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.544 -0.988 -7.802 1.00 0.00 C ATOM 0 H TRP A 16 0.218 -0.415 -2.607 1.00 0.00 H new ATOM 0 HA TRP A 16 2.988 -0.528 -3.458 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.737 0.996 -4.009 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.704 2.113 -3.067 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.870 3.583 -4.823 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.355 3.201 -6.903 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.510 -1.490 -5.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.256 0.932 -8.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.681 -2.741 -6.899 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.053 -1.541 -8.578 1.00 0.00 H new ATOM 295 N ASN A 17 2.339 0.764 -0.507 1.00 0.00 N ATOM 296 CA ASN A 17 3.016 1.228 0.740 1.00 0.00 C ATOM 297 C ASN A 17 3.985 0.115 1.167 1.00 0.00 C ATOM 298 O ASN A 17 5.078 0.404 1.619 1.00 0.00 O ATOM 299 CB ASN A 17 1.919 1.471 1.783 1.00 0.00 C ATOM 300 CG ASN A 17 2.461 2.336 2.921 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.893 1.821 3.931 1.00 0.00 O ATOM 302 ND2 ASN A 17 2.459 3.638 2.808 1.00 0.00 N ATOM 0 H ASN A 17 1.329 0.648 -0.429 1.00 0.00 H new ATOM 0 HA ASN A 17 3.582 2.150 0.611 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.065 1.962 1.317 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.563 0.519 2.177 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.820 4.216 3.567 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.097 4.076 1.961 1.00 0.00 H new ATOM 309 N PHE A 18 3.594 -1.135 1.002 1.00 0.00 N ATOM 310 CA PHE A 18 4.475 -2.290 1.362 1.00 0.00 C ATOM 311 C PHE A 18 5.704 -2.206 0.439 1.00 0.00 C ATOM 312 O PHE A 18 6.829 -2.304 0.890 1.00 0.00 O ATOM 313 CB PHE A 18 3.658 -3.559 1.076 1.00 0.00 C ATOM 314 CG PHE A 18 4.441 -4.778 1.508 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.540 -5.115 2.863 1.00 0.00 C ATOM 316 CD2 PHE A 18 5.073 -5.571 0.543 1.00 0.00 C ATOM 317 CE1 PHE A 18 5.270 -6.243 3.252 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.803 -6.700 0.931 1.00 0.00 C ATOM 319 CZ PHE A 18 5.902 -7.036 2.286 1.00 0.00 C ATOM 0 H PHE A 18 2.684 -1.401 0.626 1.00 0.00 H new ATOM 0 HA PHE A 18 4.801 -2.290 2.402 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.707 -3.518 1.608 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.426 -3.622 0.013 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.053 -4.504 3.608 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.997 -5.311 -0.503 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.346 -6.502 4.298 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.290 -7.312 0.186 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.466 -7.907 2.587 1.00 0.00 H new ATOM 329 N ILE A 19 5.468 -2.011 -0.842 1.00 0.00 N ATOM 330 CA ILE A 19 6.571 -1.896 -1.851 1.00 0.00 C ATOM 331 C ILE A 19 7.437 -0.673 -1.499 1.00 0.00 C ATOM 332 O ILE A 19 8.644 -0.733 -1.641 1.00 0.00 O ATOM 333 CB ILE A 19 5.872 -1.757 -3.218 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.256 -3.101 -3.641 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.837 -1.278 -4.311 1.00 0.00 C ATOM 336 CD1 ILE A 19 6.316 -4.205 -3.750 1.00 0.00 C ATOM 0 H ILE A 19 4.532 -1.925 -1.237 1.00 0.00 H new ATOM 0 HA ILE A 19 7.239 -2.757 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 19 5.089 -1.008 -3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.497 -3.397 -2.917 1.00 0.00 H new ATOM 0 HG13 ILE A 19 4.753 -2.984 -4.601 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.302 -1.194 -5.257 1.00 0.00 H new ATOM 0 HG22 ILE A 19 7.244 -0.305 -4.036 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.651 -1.995 -4.417 1.00 0.00 H new ATOM 0 HD11 ILE A 19 5.840 -5.138 -4.051 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.061 -3.922 -4.493 1.00 0.00 H new ATOM 0 HD13 ILE A 19 6.801 -4.341 -2.783 1.00 0.00 H new ATOM 348 N SER A 20 6.841 0.410 -1.043 1.00 0.00 N ATOM 349 CA SER A 20 7.616 1.638 -0.670 1.00 0.00 C ATOM 350 C SER A 20 8.590 1.316 0.472 1.00 0.00 C ATOM 351 O SER A 20 9.726 1.753 0.443 1.00 0.00 O ATOM 352 CB SER A 20 6.593 2.686 -0.221 1.00 0.00 C ATOM 353 OG SER A 20 7.036 3.971 -0.636 1.00 0.00 O ATOM 0 H SER A 20 5.833 0.493 -0.913 1.00 0.00 H new ATOM 0 HA SER A 20 8.203 2.006 -1.511 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.616 2.467 -0.652 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.477 2.659 0.862 1.00 0.00 H new ATOM 0 HG SER A 20 6.386 4.648 -0.354 1.00 0.00 H new ATOM 359 N GLY A 21 8.159 0.557 1.456 1.00 0.00 N ATOM 360 CA GLY A 21 9.043 0.184 2.604 1.00 0.00 C ATOM 361 C GLY A 21 10.167 -0.729 2.098 1.00 0.00 C ATOM 362 O GLY A 21 11.312 -0.547 2.463 1.00 0.00 O ATOM 0 H GLY A 21 7.215 0.175 1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.464 1.080 3.061 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.464 -0.325 3.374 1.00 0.00 H new ATOM 366 N ILE A 22 9.842 -1.694 1.262 1.00 0.00 N ATOM 367 CA ILE A 22 10.869 -2.636 0.703 1.00 0.00 C ATOM 368 C ILE A 22 11.846 -1.833 -0.172 1.00 0.00 C ATOM 369 O ILE A 22 13.046 -2.012 -0.069 1.00 0.00 O ATOM 370 CB ILE A 22 10.100 -3.694 -0.114 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.157 -4.512 0.786 1.00 0.00 C ATOM 372 CG2 ILE A 22 11.055 -4.656 -0.833 1.00 0.00 C ATOM 373 CD1 ILE A 22 9.923 -5.318 1.842 1.00 0.00 C ATOM 0 H ILE A 22 8.891 -1.870 0.939 1.00 0.00 H new ATOM 0 HA ILE A 22 11.453 -3.131 1.479 1.00 0.00 H new ATOM 0 HB ILE A 22 9.516 -3.151 -0.857 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.456 -3.840 1.281 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.567 -5.191 0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.477 -5.387 -1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.694 -4.093 -1.514 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.673 -5.172 -0.098 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.217 -5.879 2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 22 10.605 -6.010 1.348 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.492 -4.638 2.476 1.00 0.00 H new ATOM 385 N GLN A 23 11.334 -0.955 -1.012 1.00 0.00 N ATOM 386 CA GLN A 23 12.197 -0.112 -1.904 1.00 0.00 C ATOM 387 C GLN A 23 13.201 0.702 -1.072 1.00 0.00 C ATOM 388 O GLN A 23 14.324 0.909 -1.487 1.00 0.00 O ATOM 389 CB GLN A 23 11.241 0.799 -2.688 1.00 0.00 C ATOM 390 CG GLN A 23 11.967 1.453 -3.870 1.00 0.00 C ATOM 391 CD GLN A 23 11.544 0.802 -5.192 1.00 0.00 C ATOM 392 OE1 GLN A 23 10.756 1.360 -5.930 1.00 0.00 O ATOM 393 NE2 GLN A 23 12.031 -0.359 -5.536 1.00 0.00 N ATOM 0 H GLN A 23 10.333 -0.787 -1.116 1.00 0.00 H new ATOM 0 HA GLN A 23 12.790 -0.723 -2.585 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.393 0.219 -3.051 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.841 1.569 -2.028 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.743 2.519 -3.896 1.00 0.00 H new ATOM 0 HG3 GLN A 23 13.045 1.357 -3.740 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.693 -0.836 -4.924 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.750 -0.789 -6.417 1.00 0.00 H new