USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 13 ASN : amide:sc= 0.851 K(o=0.85,f=-4.5!) USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 -4.634 3.612 -4.198 1.00 0.00 N ATOM 187 CA LEU A 12 -4.171 2.598 -5.217 1.00 0.00 C ATOM 188 C LEU A 12 -5.191 1.427 -5.297 1.00 0.00 C ATOM 189 O LEU A 12 -6.155 1.392 -4.547 1.00 0.00 O ATOM 190 CB LEU A 12 -2.767 2.073 -4.836 1.00 0.00 C ATOM 191 CG LEU A 12 -2.741 1.584 -3.376 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.403 0.098 -3.339 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.684 2.362 -2.579 1.00 0.00 C ATOM 0 HA LEU A 12 -4.109 3.072 -6.196 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.486 1.257 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.029 2.864 -4.972 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.722 1.749 -2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.385 -0.245 -2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.157 -0.461 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.425 -0.064 -3.792 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.673 2.009 -1.548 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.703 2.205 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.925 3.425 -2.596 1.00 0.00 H new ATOM 205 N ASN A 13 -4.991 0.485 -6.210 1.00 0.00 N ATOM 206 CA ASN A 13 -5.954 -0.674 -6.363 1.00 0.00 C ATOM 207 C ASN A 13 -5.401 -1.966 -5.697 1.00 0.00 C ATOM 208 O ASN A 13 -4.362 -1.945 -5.066 1.00 0.00 O ATOM 209 CB ASN A 13 -6.257 -0.882 -7.875 1.00 0.00 C ATOM 210 CG ASN A 13 -5.232 -1.811 -8.555 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.515 -2.966 -8.792 1.00 0.00 O ATOM 212 ND2 ASN A 13 -4.059 -1.356 -8.893 1.00 0.00 N ATOM 0 H ASN A 13 -4.201 0.470 -6.855 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.885 -0.441 -5.846 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.256 -1.302 -7.988 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.259 0.084 -8.379 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.387 -1.970 -9.353 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.813 -0.386 -8.697 1.00 0.00 H new ATOM 219 N SER A 14 -6.111 -3.086 -5.833 1.00 0.00 N ATOM 220 CA SER A 14 -5.667 -4.398 -5.213 1.00 0.00 C ATOM 221 C SER A 14 -4.308 -4.862 -5.791 1.00 0.00 C ATOM 222 O SER A 14 -3.417 -5.227 -5.041 1.00 0.00 O ATOM 223 CB SER A 14 -6.731 -5.481 -5.464 1.00 0.00 C ATOM 224 OG SER A 14 -7.031 -5.554 -6.857 1.00 0.00 O ATOM 0 H SER A 14 -6.987 -3.143 -6.353 1.00 0.00 H new ATOM 0 HA SER A 14 -5.547 -4.240 -4.141 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.370 -6.447 -5.110 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.635 -5.252 -4.900 1.00 0.00 H new ATOM 0 HG SER A 14 -7.708 -6.246 -7.010 1.00 0.00 H new ATOM 230 N MET A 15 -4.140 -4.829 -7.110 1.00 0.00 N ATOM 231 CA MET A 15 -2.826 -5.239 -7.749 1.00 0.00 C ATOM 232 C MET A 15 -1.696 -4.295 -7.282 1.00 0.00 C ATOM 233 O MET A 15 -0.547 -4.693 -7.228 1.00 0.00 O ATOM 234 CB MET A 15 -2.946 -5.183 -9.280 1.00 0.00 C ATOM 235 CG MET A 15 -3.824 -6.336 -9.777 1.00 0.00 C ATOM 236 SD MET A 15 -3.946 -6.266 -11.581 1.00 0.00 S ATOM 237 CE MET A 15 -5.053 -7.682 -11.790 1.00 0.00 C ATOM 0 H MET A 15 -4.859 -4.535 -7.771 1.00 0.00 H new ATOM 0 HA MET A 15 -2.590 -6.259 -7.446 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.376 -4.229 -9.585 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.957 -5.246 -9.734 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.399 -7.291 -9.467 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.817 -6.270 -9.332 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.266 -7.824 -12.850 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.577 -8.578 -11.392 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.984 -7.498 -11.255 1.00 0.00 H new ATOM 247 N GLU A 16 -2.023 -3.069 -6.901 1.00 0.00 N ATOM 248 CA GLU A 16 -0.990 -2.129 -6.367 1.00 0.00 C ATOM 249 C GLU A 16 -0.801 -2.444 -4.867 1.00 0.00 C ATOM 250 O GLU A 16 0.298 -2.410 -4.375 1.00 0.00 O ATOM 251 CB GLU A 16 -1.468 -0.680 -6.510 1.00 0.00 C ATOM 252 CG GLU A 16 -1.134 -0.134 -7.902 1.00 0.00 C ATOM 253 CD GLU A 16 -1.725 1.274 -8.046 1.00 0.00 C ATOM 254 OE1 GLU A 16 -2.907 1.375 -8.340 1.00 0.00 O ATOM 255 OE2 GLU A 16 -0.991 2.227 -7.847 1.00 0.00 O ATOM 0 H GLU A 16 -2.968 -2.687 -6.941 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.058 -2.249 -6.919 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.544 -0.629 -6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.997 -0.059 -5.748 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.054 -0.104 -8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.539 -0.792 -8.671 1.00 0.00 H new ATOM 262 N ARG A 17 -1.896 -2.744 -4.160 1.00 0.00 N ATOM 263 CA ARG A 17 -1.884 -3.067 -2.679 1.00 0.00 C ATOM 264 C ARG A 17 -0.879 -4.162 -2.346 1.00 0.00 C ATOM 265 O ARG A 17 -0.041 -3.988 -1.496 1.00 0.00 O ATOM 266 CB ARG A 17 -3.320 -3.487 -2.273 1.00 0.00 C ATOM 267 CG ARG A 17 -3.425 -3.789 -0.772 1.00 0.00 C ATOM 268 CD ARG A 17 -3.554 -2.482 0.013 1.00 0.00 C ATOM 269 NE ARG A 17 -4.834 -2.475 0.777 1.00 0.00 N ATOM 270 CZ ARG A 17 -4.824 -2.355 2.076 1.00 0.00 C ATOM 271 NH1 ARG A 17 -4.700 -3.421 2.828 1.00 0.00 N ATOM 272 NH2 ARG A 17 -4.940 -1.167 2.620 1.00 0.00 N ATOM 0 H ARG A 17 -2.828 -2.777 -4.573 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.573 -2.187 -2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.018 -2.691 -2.533 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.615 -4.368 -2.842 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.288 -4.426 -0.580 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.544 -4.338 -0.440 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.712 -2.373 0.696 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.523 -1.633 -0.670 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.721 -2.564 0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.612 -4.341 2.397 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.692 -3.330 3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.037 -0.342 2.028 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.933 -1.068 3.635 1.00 0.00 H new ATOM 286 N VAL A 18 -0.965 -5.256 -3.021 1.00 0.00 N ATOM 287 CA VAL A 18 -0.018 -6.423 -2.813 1.00 0.00 C ATOM 288 C VAL A 18 1.468 -5.953 -2.810 1.00 0.00 C ATOM 289 O VAL A 18 2.251 -6.350 -1.964 1.00 0.00 O ATOM 290 CB VAL A 18 -0.278 -7.432 -3.948 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.044 -6.730 -5.278 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.652 -8.643 -3.842 1.00 0.00 C ATOM 0 H VAL A 18 -1.670 -5.419 -3.740 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.197 -6.886 -1.842 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.305 -7.791 -3.873 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.223 -7.429 -6.095 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.726 -5.884 -5.368 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.985 -6.373 -5.325 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.442 -9.335 -4.657 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.689 -8.312 -3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.488 -9.145 -2.889 1.00 0.00 H new ATOM 302 N GLU A 19 1.813 -5.081 -3.729 1.00 0.00 N ATOM 303 CA GLU A 19 3.206 -4.508 -3.815 1.00 0.00 C ATOM 304 C GLU A 19 3.334 -3.346 -2.818 1.00 0.00 C ATOM 305 O GLU A 19 4.379 -3.128 -2.236 1.00 0.00 O ATOM 306 CB GLU A 19 3.484 -4.025 -5.255 1.00 0.00 C ATOM 307 CG GLU A 19 4.903 -3.422 -5.377 1.00 0.00 C ATOM 308 CD GLU A 19 5.973 -4.466 -5.025 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.209 -5.347 -5.836 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.541 -4.364 -3.949 1.00 0.00 O ATOM 0 H GLU A 19 1.174 -4.731 -4.443 1.00 0.00 H new ATOM 0 HA GLU A 19 3.939 -5.274 -3.563 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.380 -4.860 -5.948 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.743 -3.279 -5.541 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.063 -3.060 -6.393 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.996 -2.562 -4.714 1.00 0.00 H new ATOM 317 N TRP A 20 2.246 -2.644 -2.604 1.00 0.00 N ATOM 318 CA TRP A 20 2.183 -1.515 -1.623 1.00 0.00 C ATOM 319 C TRP A 20 2.556 -2.079 -0.264 1.00 0.00 C ATOM 320 O TRP A 20 3.458 -1.588 0.389 1.00 0.00 O ATOM 321 CB TRP A 20 0.742 -0.868 -1.715 1.00 0.00 C ATOM 322 CG TRP A 20 -0.008 -0.517 -0.422 1.00 0.00 C ATOM 323 CD1 TRP A 20 -1.341 -0.591 -0.281 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.458 0.049 0.824 1.00 0.00 C ATOM 325 NE1 TRP A 20 -1.701 -0.163 0.989 1.00 0.00 N ATOM 326 CE2 TRP A 20 -0.620 0.256 1.699 1.00 0.00 C ATOM 327 CE3 TRP A 20 1.693 0.367 1.251 1.00 0.00 C ATOM 328 CZ2 TRP A 20 -0.437 0.790 2.975 1.00 0.00 C ATOM 329 CZ3 TRP A 20 1.925 0.906 2.521 1.00 0.00 C ATOM 330 CH2 TRP A 20 0.850 1.126 3.388 1.00 0.00 C ATOM 0 H TRP A 20 1.366 -2.816 -3.089 1.00 0.00 H new ATOM 0 HA TRP A 20 2.885 -0.707 -1.828 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.830 0.047 -2.301 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.112 -1.551 -2.284 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -2.029 -0.932 -1.041 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.657 -0.163 1.345 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.533 0.201 0.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.281 0.941 3.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.930 1.151 2.831 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.016 1.552 4.367 1.00 0.00 H new ATOM 341 N LEU A 21 1.932 -3.148 0.122 1.00 0.00 N ATOM 342 CA LEU A 21 2.277 -3.769 1.442 1.00 0.00 C ATOM 343 C LEU A 21 3.708 -4.329 1.449 1.00 0.00 C ATOM 344 O LEU A 21 4.372 -4.311 2.474 1.00 0.00 O ATOM 345 CB LEU A 21 1.279 -4.880 1.823 1.00 0.00 C ATOM 346 CG LEU A 21 -0.034 -4.309 2.403 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.231 -3.167 3.392 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.909 -3.787 1.278 1.00 0.00 C ATOM 0 H LEU A 21 1.202 -3.623 -0.408 1.00 0.00 H new ATOM 0 HA LEU A 21 2.214 -2.975 2.186 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.054 -5.482 0.943 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.739 -5.544 2.554 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.536 -5.118 2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.717 -2.792 3.778 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.839 -3.535 4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.760 -2.361 2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.834 -3.385 1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.380 -3.000 0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.143 -4.601 0.591 1.00 0.00 H new ATOM 360 N ARG A 22 4.191 -4.776 0.315 1.00 0.00 N ATOM 361 CA ARG A 22 5.603 -5.291 0.216 1.00 0.00 C ATOM 362 C ARG A 22 6.552 -4.107 0.484 1.00 0.00 C ATOM 363 O ARG A 22 7.426 -4.189 1.330 1.00 0.00 O ATOM 364 CB ARG A 22 5.859 -5.866 -1.187 1.00 0.00 C ATOM 365 CG ARG A 22 5.998 -7.394 -1.112 1.00 0.00 C ATOM 366 CD ARG A 22 5.252 -8.053 -2.285 1.00 0.00 C ATOM 367 NE ARG A 22 5.771 -7.530 -3.591 1.00 0.00 N ATOM 368 CZ ARG A 22 6.961 -7.871 -4.021 1.00 0.00 C ATOM 369 NH1 ARG A 22 7.121 -8.996 -4.673 1.00 0.00 N ATOM 370 NH2 ARG A 22 7.983 -7.077 -3.809 1.00 0.00 N ATOM 0 H ARG A 22 3.665 -4.808 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 22 5.770 -6.086 0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.039 -5.600 -1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.765 -5.430 -1.608 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.051 -7.672 -1.139 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.596 -7.757 -0.166 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.378 -9.135 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.184 -7.853 -2.204 1.00 0.00 H new ATOM 0 HE ARG A 22 5.192 -6.903 -4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.320 -9.604 -4.845 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.046 -9.264 -5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.850 -6.197 -3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.911 -7.340 -4.142 1.00 0.00 H new ATOM 384 N LYS A 23 6.331 -2.988 -0.197 1.00 0.00 N ATOM 385 CA LYS A 23 7.154 -1.752 0.032 1.00 0.00 C ATOM 386 C LYS A 23 6.912 -1.229 1.465 1.00 0.00 C ATOM 387 O LYS A 23 7.804 -0.683 2.066 1.00 0.00 O ATOM 388 CB LYS A 23 6.758 -0.667 -0.979 1.00 0.00 C ATOM 389 CG LYS A 23 7.555 -0.851 -2.275 1.00 0.00 C ATOM 390 CD LYS A 23 7.657 0.491 -3.014 1.00 0.00 C ATOM 391 CE LYS A 23 9.047 0.634 -3.648 1.00 0.00 C ATOM 392 NZ LYS A 23 9.988 1.265 -2.675 1.00 0.00 N ATOM 0 H LYS A 23 5.606 -2.887 -0.907 1.00 0.00 H new ATOM 0 HA LYS A 23 8.209 -1.996 -0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.690 -0.723 -1.187 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.950 0.321 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.552 -1.230 -2.050 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.069 -1.591 -2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.888 0.551 -3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.478 1.313 -2.320 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.422 -0.345 -3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.983 1.241 -4.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.927 1.359 -3.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.634 2.206 -2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.059 0.670 -1.825 1.00 0.00 H new ATOM 406 N LYS A 24 5.710 -1.419 2.016 1.00 0.00 N ATOM 407 CA LYS A 24 5.385 -0.966 3.423 1.00 0.00 C ATOM 408 C LYS A 24 6.486 -1.428 4.410 1.00 0.00 C ATOM 409 O LYS A 24 6.868 -0.685 5.296 1.00 0.00 O ATOM 410 CB LYS A 24 4.032 -1.573 3.843 1.00 0.00 C ATOM 411 CG LYS A 24 3.424 -0.783 5.007 1.00 0.00 C ATOM 412 CD LYS A 24 1.967 -1.219 5.215 1.00 0.00 C ATOM 413 CE LYS A 24 1.365 -0.477 6.415 1.00 0.00 C ATOM 414 NZ LYS A 24 0.361 -1.348 7.097 1.00 0.00 N ATOM 0 H LYS A 24 4.935 -1.876 1.536 1.00 0.00 H new ATOM 0 HA LYS A 24 5.333 0.123 3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.346 -1.568 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.170 -2.614 4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.000 -0.954 5.917 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.469 0.286 4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.384 -1.010 4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.921 -2.295 5.382 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.153 -0.198 7.115 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.892 0.447 6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.044 -0.841 7.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.397 -1.593 6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.824 -2.218 7.428 1.00 0.00 H new