USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 10 GLN : amide:sc= -0.413 K(o=-0.41,f=-3!) USER MOD Single : A 14 GLN : amide:sc= -0.0308 K(o=-0.031,f=-0.75) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0113) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -20.625 -15.332 6.737 1.00 0.00 N ATOM 99 CA PHE A 7 -20.154 -16.056 7.892 1.00 0.00 C ATOM 100 C PHE A 7 -20.613 -15.311 9.100 1.00 0.00 C ATOM 101 O PHE A 7 -21.737 -15.443 9.534 1.00 0.00 O ATOM 102 CB PHE A 7 -18.587 -16.257 8.001 1.00 0.00 C ATOM 103 CG PHE A 7 -18.066 -16.305 9.431 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.802 -16.930 10.432 1.00 0.00 C ATOM 105 CD2 PHE A 7 -16.931 -15.605 9.786 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.406 -16.865 11.747 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.525 -15.562 11.106 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.262 -16.190 12.082 1.00 0.00 C ATOM 0 HA PHE A 7 -20.563 -17.062 7.802 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -18.314 -17.183 7.495 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -18.089 -15.445 7.471 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.698 -17.474 10.172 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.358 -15.089 9.030 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.996 -17.345 12.514 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.623 -15.032 11.373 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.939 -16.151 13.112 1.00 0.00 H new ATOM 118 N PHE A 8 -19.728 -14.439 9.587 1.00 0.00 N ATOM 119 CA PHE A 8 -19.900 -13.766 10.812 1.00 0.00 C ATOM 120 C PHE A 8 -21.063 -12.867 10.779 1.00 0.00 C ATOM 121 O PHE A 8 -21.910 -13.000 11.644 1.00 0.00 O ATOM 122 CB PHE A 8 -18.585 -13.066 11.227 1.00 0.00 C ATOM 123 CG PHE A 8 -18.358 -11.801 10.584 1.00 0.00 C ATOM 124 CD1 PHE A 8 -18.386 -10.658 11.309 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.174 -11.768 9.244 1.00 0.00 C ATOM 126 CE1 PHE A 8 -18.240 -9.481 10.705 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.012 -10.599 8.617 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.050 -9.435 9.345 1.00 0.00 C ATOM 0 H PHE A 8 -18.862 -14.197 9.106 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.126 -14.496 11.589 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.593 -12.915 12.306 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.749 -13.729 11.004 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -18.527 -10.701 12.379 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.158 -12.689 8.680 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -18.271 -8.568 11.280 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.853 -10.570 7.549 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.931 -8.483 8.848 1.00 0.00 H new ATOM 138 N ARG A 9 -21.247 -12.027 9.761 1.00 0.00 N ATOM 139 CA ARG A 9 -22.372 -11.127 9.827 1.00 0.00 C ATOM 140 C ARG A 9 -23.672 -11.893 9.818 1.00 0.00 C ATOM 141 O ARG A 9 -24.748 -11.299 9.775 1.00 0.00 O ATOM 142 CB ARG A 9 -22.420 -10.070 8.709 1.00 0.00 C ATOM 143 CG ARG A 9 -22.028 -10.632 7.347 1.00 0.00 C ATOM 144 CD ARG A 9 -20.621 -10.204 6.947 1.00 0.00 C ATOM 145 NE ARG A 9 -20.678 -9.610 5.574 1.00 0.00 N ATOM 146 CZ ARG A 9 -19.675 -8.799 5.121 1.00 0.00 C ATOM 147 NH1 ARG A 9 -18.607 -8.517 5.918 1.00 0.00 N ATOM 148 NH2 ARG A 9 -19.745 -8.275 3.864 1.00 0.00 N ATOM 0 H ARG A 9 -20.662 -11.958 8.928 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.236 -10.590 10.766 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.426 -9.656 8.650 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -21.751 -9.248 8.964 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.085 -11.720 7.372 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.740 -10.293 6.594 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -20.230 -9.477 7.658 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.946 -11.060 6.962 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.474 -9.813 4.970 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -18.553 -8.911 6.857 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.861 -7.911 5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -20.543 -8.489 3.266 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.999 -7.669 3.522 1.00 0.00 H new ATOM 162 N GLN A 10 -23.619 -13.234 9.812 1.00 0.00 N ATOM 163 CA GLN A 10 -24.826 -13.978 9.886 1.00 0.00 C ATOM 164 C GLN A 10 -24.557 -15.179 10.727 1.00 0.00 C ATOM 165 O GLN A 10 -25.314 -16.147 10.724 1.00 0.00 O ATOM 166 CB GLN A 10 -25.356 -14.446 8.523 1.00 0.00 C ATOM 167 CG GLN A 10 -24.890 -13.567 7.341 1.00 0.00 C ATOM 168 CD GLN A 10 -23.826 -14.301 6.511 1.00 0.00 C ATOM 169 OE1 GLN A 10 -23.649 -15.514 6.618 1.00 0.00 O ATOM 170 NE2 GLN A 10 -23.102 -13.522 5.646 1.00 0.00 N ATOM 0 H GLN A 10 -22.764 -13.788 9.757 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.591 -13.324 10.305 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -25.033 -15.473 8.350 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.446 -14.455 8.550 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -25.742 -13.315 6.710 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -24.483 -12.628 7.717 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -23.282 -12.520 5.590 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -22.383 -13.945 5.059 1.00 0.00 H new ATOM 178 N PHE A 11 -23.451 -15.127 11.469 1.00 0.00 N ATOM 179 CA PHE A 11 -23.085 -16.204 12.328 1.00 0.00 C ATOM 180 C PHE A 11 -22.964 -15.642 13.683 1.00 0.00 C ATOM 181 O PHE A 11 -23.590 -16.116 14.607 1.00 0.00 O ATOM 182 CB PHE A 11 -21.758 -16.861 11.959 1.00 0.00 C ATOM 183 CG PHE A 11 -21.342 -17.911 12.904 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.491 -19.231 12.582 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.819 -17.555 14.124 1.00 0.00 C ATOM 186 CE1 PHE A 11 -21.115 -20.206 13.472 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.439 -18.525 15.018 1.00 0.00 C ATOM 188 CZ PHE A 11 -20.586 -19.853 14.692 1.00 0.00 C ATOM 0 H PHE A 11 -22.804 -14.338 11.478 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.847 -16.979 12.245 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.840 -17.292 10.961 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.983 -16.096 11.913 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.906 -19.508 11.624 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.707 -16.512 14.380 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -21.234 -21.248 13.215 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.025 -18.246 15.976 1.00 0.00 H new ATOM 0 HZ PHE A 11 -20.286 -20.618 15.393 1.00 0.00 H new ATOM 198 N ILE A 12 -22.172 -14.568 13.818 1.00 0.00 N ATOM 199 CA ILE A 12 -21.984 -13.967 15.113 1.00 0.00 C ATOM 200 C ILE A 12 -23.141 -13.100 15.316 1.00 0.00 C ATOM 201 O ILE A 12 -23.450 -12.630 16.409 1.00 0.00 O ATOM 202 CB ILE A 12 -20.783 -13.058 15.257 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.084 -12.793 13.961 1.00 0.00 C ATOM 204 CG2 ILE A 12 -19.832 -13.620 16.317 1.00 0.00 C ATOM 205 CD1 ILE A 12 -20.689 -11.563 13.335 1.00 0.00 C ATOM 0 H ILE A 12 -21.668 -14.118 13.054 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.847 -14.789 15.816 1.00 0.00 H new ATOM 0 HB ILE A 12 -21.146 -12.085 15.588 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.017 -12.647 14.129 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.187 -13.648 13.293 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -18.969 -12.962 16.417 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -20.351 -13.686 17.273 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.498 -14.613 16.016 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.191 -11.354 12.388 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -21.751 -11.730 13.157 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -20.563 -10.714 14.006 1.00 0.00 H new ATOM 217 N LEU A 13 -23.800 -12.899 14.210 1.00 0.00 N ATOM 218 CA LEU A 13 -24.870 -12.027 14.134 1.00 0.00 C ATOM 219 C LEU A 13 -26.139 -12.813 14.183 1.00 0.00 C ATOM 220 O LEU A 13 -27.240 -12.268 14.127 1.00 0.00 O ATOM 221 CB LEU A 13 -24.661 -11.267 12.859 1.00 0.00 C ATOM 222 CG LEU A 13 -24.230 -9.816 13.129 1.00 0.00 C ATOM 223 CD1 LEU A 13 -22.995 -9.773 14.057 1.00 0.00 C ATOM 224 CD2 LEU A 13 -23.962 -9.055 11.822 1.00 0.00 C ATOM 0 H LEU A 13 -23.579 -13.364 13.329 1.00 0.00 H new ATOM 0 HA LEU A 13 -24.939 -11.321 14.962 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -23.902 -11.767 12.257 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -25.583 -11.271 12.277 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.055 -9.316 13.636 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -22.709 -8.736 14.234 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -23.237 -10.250 15.007 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -22.167 -10.303 13.586 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -23.660 -8.033 12.051 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -23.167 -9.553 11.268 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -24.869 -9.038 11.218 1.00 0.00 H new ATOM 236 N GLN A 14 -25.978 -14.141 14.306 1.00 0.00 N ATOM 237 CA GLN A 14 -27.091 -15.031 14.438 1.00 0.00 C ATOM 238 C GLN A 14 -26.549 -16.150 15.239 1.00 0.00 C ATOM 239 O GLN A 14 -26.815 -17.328 15.006 1.00 0.00 O ATOM 240 CB GLN A 14 -27.656 -15.574 13.113 1.00 0.00 C ATOM 241 CG GLN A 14 -28.309 -14.475 12.268 1.00 0.00 C ATOM 242 CD GLN A 14 -28.889 -15.102 11.005 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.447 -16.194 11.038 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.768 -14.388 9.860 1.00 0.00 N ATOM 0 H GLN A 14 -25.069 -14.603 14.314 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.934 -14.503 14.884 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.853 -16.040 12.542 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.390 -16.352 13.325 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -29.095 -13.979 12.837 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.574 -13.713 12.007 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.297 -13.483 9.871 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.148 -14.755 8.987 1.00 0.00 H new ATOM 253 N ARG A 15 -25.759 -15.748 16.240 1.00 0.00 N ATOM 254 CA ARG A 15 -25.095 -16.675 17.089 1.00 0.00 C ATOM 255 C ARG A 15 -25.999 -17.009 18.231 1.00 0.00 C ATOM 256 O ARG A 15 -26.050 -16.309 19.241 1.00 0.00 O ATOM 257 CB ARG A 15 -23.785 -16.086 17.622 1.00 0.00 C ATOM 258 CG ARG A 15 -22.577 -16.975 17.301 1.00 0.00 C ATOM 259 CD ARG A 15 -21.313 -16.487 17.999 1.00 0.00 C ATOM 260 NE ARG A 15 -21.211 -17.164 19.325 1.00 0.00 N ATOM 261 CZ ARG A 15 -20.148 -16.920 20.147 1.00 0.00 C ATOM 262 NH1 ARG A 15 -19.177 -16.037 19.771 1.00 0.00 N ATOM 263 NH2 ARG A 15 -20.062 -17.561 21.349 1.00 0.00 N ATOM 0 H ARG A 15 -25.578 -14.769 16.464 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.855 -17.573 16.520 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.631 -15.097 17.190 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -23.860 -15.954 18.701 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.788 -18.000 17.607 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.414 -16.991 16.223 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.435 -16.710 17.392 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -21.345 -15.405 18.128 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.940 -17.813 19.619 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -19.244 -15.557 18.874 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.385 -15.857 20.388 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -20.790 -18.219 21.629 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.270 -17.382 21.967 1.00 0.00 H new ATOM 277 N LYS A 16 -26.763 -18.106 18.063 1.00 0.00 N ATOM 278 CA LYS A 16 -27.657 -18.560 19.097 1.00 0.00 C ATOM 279 C LYS A 16 -26.822 -18.953 20.277 1.00 0.00 C ATOM 280 O LYS A 16 -27.198 -18.739 21.428 1.00 0.00 O ATOM 281 CB LYS A 16 -28.490 -19.782 18.673 1.00 0.00 C ATOM 282 CG LYS A 16 -29.497 -19.440 17.579 1.00 0.00 C ATOM 283 CD LYS A 16 -30.337 -20.646 17.153 1.00 0.00 C ATOM 284 CE LYS A 16 -31.348 -20.298 16.060 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.128 -21.496 15.681 1.00 0.00 N ATOM 0 H LYS A 16 -26.765 -18.678 17.219 1.00 0.00 H new ATOM 0 HA LYS A 16 -28.352 -17.751 19.322 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -27.824 -20.569 18.319 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -29.018 -20.178 19.540 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -30.158 -18.649 17.933 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.966 -19.047 16.712 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -29.677 -21.436 16.795 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.866 -21.041 18.020 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -32.020 -19.515 16.412 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.828 -19.903 15.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -32.811 -21.245 14.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -31.484 -22.231 15.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -32.638 -21.855 16.513 1.00 0.00 H new ATOM 299 N LYS A 17 -25.652 -19.552 19.995 1.00 0.00 N ATOM 300 CA LYS A 17 -24.773 -19.975 21.057 1.00 0.00 C ATOM 301 C LYS A 17 -23.345 -19.967 20.501 1.00 0.00 C ATOM 302 O LYS A 17 -23.176 -20.286 19.291 1.00 0.00 O ATOM 303 CB LYS A 17 -25.073 -21.397 21.595 1.00 0.00 C ATOM 304 CG LYS A 17 -25.693 -22.331 20.546 1.00 0.00 C ATOM 305 CD LYS A 17 -27.211 -22.468 20.705 1.00 0.00 C ATOM 306 CE LYS A 17 -27.846 -23.315 19.600 1.00 0.00 C ATOM 307 NZ LYS A 17 -27.454 -24.733 19.749 1.00 0.00 N ATOM 308 OXT LYS A 17 -22.408 -19.639 21.280 1.00 0.00 O ATOM 0 H LYS A 17 -25.312 -19.744 19.053 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.916 -19.288 21.891 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.148 -21.840 21.963 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -25.750 -21.320 22.446 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -25.468 -21.952 19.549 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -25.233 -23.316 20.624 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -27.432 -22.917 21.673 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -27.664 -21.476 20.703 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -28.931 -23.225 19.642 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -27.533 -22.945 18.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -27.946 -25.306 19.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -26.426 -24.825 19.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -27.714 -25.067 20.699 1.00 0.00 H new