USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=0 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= -0.172 K(o=-0.17,f=-6.6!) USER MOD Single : A 14 GLN : amide:sc= -0.0244 X(o=-0.024,f=-0.26) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -21.404 -15.177 6.655 1.00 0.00 N ATOM 99 CA PHE A 7 -20.734 -15.915 7.670 1.00 0.00 C ATOM 100 C PHE A 7 -21.170 -15.229 8.902 1.00 0.00 C ATOM 101 O PHE A 7 -22.179 -15.553 9.495 1.00 0.00 O ATOM 102 CB PHE A 7 -19.153 -15.875 7.622 1.00 0.00 C ATOM 103 CG PHE A 7 -18.489 -15.751 8.991 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.028 -16.408 10.094 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.427 -14.892 9.192 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.521 -16.209 11.355 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.919 -14.699 10.463 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.471 -15.350 11.540 1.00 0.00 C ATOM 0 HA PHE A 7 -20.978 -16.973 7.575 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -18.792 -16.782 7.136 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -18.841 -15.035 7.002 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.858 -17.085 9.956 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.992 -14.369 8.353 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.950 -16.729 12.199 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.083 -14.032 10.611 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.077 -15.184 12.532 1.00 0.00 H new ATOM 118 N PHE A 8 -20.436 -14.167 9.204 1.00 0.00 N ATOM 119 CA PHE A 8 -20.578 -13.451 10.399 1.00 0.00 C ATOM 120 C PHE A 8 -21.878 -12.752 10.457 1.00 0.00 C ATOM 121 O PHE A 8 -22.588 -12.950 11.429 1.00 0.00 O ATOM 122 CB PHE A 8 -19.365 -12.518 10.580 1.00 0.00 C ATOM 123 CG PHE A 8 -19.435 -11.306 9.812 1.00 0.00 C ATOM 124 CD1 PHE A 8 -19.584 -10.122 10.450 1.00 0.00 C ATOM 125 CD2 PHE A 8 -19.407 -11.366 8.454 1.00 0.00 C ATOM 126 CE1 PHE A 8 -19.708 -8.997 9.754 1.00 0.00 C ATOM 127 CE2 PHE A 8 -19.518 -10.243 7.734 1.00 0.00 C ATOM 128 CZ PHE A 8 -19.675 -9.040 8.382 1.00 0.00 C ATOM 0 H PHE A 8 -19.714 -13.795 8.587 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.588 -14.139 11.244 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -19.272 -12.261 11.635 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.460 -13.059 10.303 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -19.602 -10.091 11.529 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -19.295 -12.318 7.957 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -19.834 -8.054 10.265 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -19.485 -10.281 6.655 1.00 0.00 H new ATOM 0 HZ PHE A 8 -19.772 -8.128 7.811 1.00 0.00 H new ATOM 138 N ARG A 9 -22.324 -12.040 9.414 1.00 0.00 N ATOM 139 CA ARG A 9 -23.563 -11.317 9.577 1.00 0.00 C ATOM 140 C ARG A 9 -24.725 -12.262 9.768 1.00 0.00 C ATOM 141 O ARG A 9 -25.876 -11.830 9.814 1.00 0.00 O ATOM 142 CB ARG A 9 -23.914 -10.312 8.452 1.00 0.00 C ATOM 143 CG ARG A 9 -22.800 -10.124 7.436 1.00 0.00 C ATOM 144 CD ARG A 9 -22.648 -11.340 6.532 1.00 0.00 C ATOM 145 NE ARG A 9 -22.802 -10.907 5.106 1.00 0.00 N ATOM 146 CZ ARG A 9 -23.965 -11.138 4.419 1.00 0.00 C ATOM 147 NH1 ARG A 9 -25.003 -11.797 5.013 1.00 0.00 N ATOM 148 NH2 ARG A 9 -24.081 -10.713 3.129 1.00 0.00 N ATOM 0 H ARG A 9 -21.868 -11.958 8.505 1.00 0.00 H new ATOM 0 HA ARG A 9 -23.390 -10.718 10.471 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.811 -10.655 7.936 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -24.153 -9.347 8.899 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -23.007 -9.243 6.828 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.861 -9.938 7.957 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -21.672 -11.802 6.682 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -23.398 -12.091 6.781 1.00 0.00 H new ATOM 0 HE ARG A 9 -22.029 -10.433 4.639 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -24.917 -12.122 5.976 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -25.865 -11.964 4.494 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -23.305 -10.226 2.681 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -24.944 -10.882 2.612 1.00 0.00 H new ATOM 162 N GLN A 10 -24.468 -13.577 9.864 1.00 0.00 N ATOM 163 CA GLN A 10 -25.531 -14.468 10.164 1.00 0.00 C ATOM 164 C GLN A 10 -24.959 -15.594 10.961 1.00 0.00 C ATOM 165 O GLN A 10 -25.501 -16.696 11.014 1.00 0.00 O ATOM 166 CB GLN A 10 -26.297 -14.998 8.943 1.00 0.00 C ATOM 167 CG GLN A 10 -25.501 -15.966 8.035 1.00 0.00 C ATOM 168 CD GLN A 10 -24.978 -15.226 6.798 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.754 -14.019 6.829 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.795 -15.992 5.668 1.00 0.00 N ATOM 0 H GLN A 10 -23.553 -14.009 9.738 1.00 0.00 H new ATOM 0 HA GLN A 10 -26.281 -13.910 10.724 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -27.195 -15.508 9.291 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.624 -14.149 8.343 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -24.667 -16.394 8.591 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -26.139 -16.795 7.729 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -24.995 -16.992 5.692 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.459 -15.559 4.807 1.00 0.00 H new ATOM 178 N PHE A 11 -23.820 -15.303 11.606 1.00 0.00 N ATOM 179 CA PHE A 11 -23.169 -16.248 12.451 1.00 0.00 C ATOM 180 C PHE A 11 -22.971 -15.567 13.744 1.00 0.00 C ATOM 181 O PHE A 11 -23.402 -16.050 14.767 1.00 0.00 O ATOM 182 CB PHE A 11 -21.805 -16.706 11.942 1.00 0.00 C ATOM 183 CG PHE A 11 -21.109 -17.609 12.874 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.032 -18.948 12.609 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.523 -17.097 14.007 1.00 0.00 C ATOM 186 CE1 PHE A 11 -20.378 -19.787 13.475 1.00 0.00 C ATOM 187 CE2 PHE A 11 -19.867 -17.931 14.878 1.00 0.00 C ATOM 188 CZ PHE A 11 -19.795 -19.279 14.614 1.00 0.00 C ATOM 0 H PHE A 11 -23.345 -14.402 11.541 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.789 -17.143 12.505 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.933 -17.211 10.985 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.180 -15.831 11.760 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.488 -19.347 11.715 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.579 -16.038 14.212 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -20.321 -20.845 13.264 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.408 -17.529 15.769 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.282 -19.938 15.299 1.00 0.00 H new ATOM 198 N ILE A 12 -22.336 -14.382 13.708 1.00 0.00 N ATOM 199 CA ILE A 12 -22.083 -13.651 14.927 1.00 0.00 C ATOM 200 C ILE A 12 -23.322 -12.945 15.235 1.00 0.00 C ATOM 201 O ILE A 12 -23.568 -12.463 16.339 1.00 0.00 O ATOM 202 CB ILE A 12 -21.027 -12.566 14.847 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.576 -12.278 13.448 1.00 0.00 C ATOM 204 CG2 ILE A 12 -19.855 -12.917 15.769 1.00 0.00 C ATOM 205 CD1 ILE A 12 -21.444 -11.193 12.865 1.00 0.00 C ATOM 0 H ILE A 12 -22.001 -13.931 12.857 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.736 -14.385 15.654 1.00 0.00 H new ATOM 0 HB ILE A 12 -21.483 -11.638 15.192 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.532 -11.966 13.446 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.641 -13.180 12.839 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.098 -12.135 15.709 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -20.212 -12.999 16.796 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.420 -13.867 15.459 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -21.122 -10.977 11.846 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -22.483 -11.524 12.855 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -21.356 -10.292 13.472 1.00 0.00 H new ATOM 217 N LEU A 13 -24.124 -12.901 14.214 1.00 0.00 N ATOM 218 CA LEU A 13 -25.310 -12.191 14.230 1.00 0.00 C ATOM 219 C LEU A 13 -26.438 -13.147 14.446 1.00 0.00 C ATOM 220 O LEU A 13 -27.605 -12.766 14.483 1.00 0.00 O ATOM 221 CB LEU A 13 -25.349 -11.482 12.905 1.00 0.00 C ATOM 222 CG LEU A 13 -25.094 -9.969 13.049 1.00 0.00 C ATOM 223 CD1 LEU A 13 -23.857 -9.693 13.936 1.00 0.00 C ATOM 224 CD2 LEU A 13 -24.940 -9.294 11.675 1.00 0.00 C ATOM 0 H LEU A 13 -23.941 -13.382 13.333 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.393 -11.459 15.033 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.600 -11.914 12.241 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.320 -11.643 12.437 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.966 -9.536 13.539 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -23.702 -8.617 14.019 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -24.019 -10.114 14.928 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -22.977 -10.153 13.486 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.761 -8.227 11.812 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -24.098 -9.738 11.144 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.851 -9.438 11.095 1.00 0.00 H new ATOM 236 N GLN A 14 -26.071 -14.432 14.610 1.00 0.00 N ATOM 237 CA GLN A 14 -27.024 -15.471 14.884 1.00 0.00 C ATOM 238 C GLN A 14 -26.268 -16.425 15.725 1.00 0.00 C ATOM 239 O GLN A 14 -26.423 -17.644 15.654 1.00 0.00 O ATOM 240 CB GLN A 14 -27.546 -16.200 13.633 1.00 0.00 C ATOM 241 CG GLN A 14 -28.421 -15.302 12.756 1.00 0.00 C ATOM 242 CD GLN A 14 -29.766 -15.099 13.448 1.00 0.00 C ATOM 243 OE1 GLN A 14 -30.499 -16.051 13.694 1.00 0.00 O ATOM 244 NE2 GLN A 14 -30.102 -13.828 13.778 1.00 0.00 N ATOM 0 H GLN A 14 -25.106 -14.756 14.553 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.915 -15.049 15.348 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.701 -16.562 13.048 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.120 -17.075 13.939 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -27.932 -14.342 12.593 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -28.566 -15.757 11.776 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -29.468 -13.060 13.558 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -30.989 -13.640 14.246 1.00 0.00 H new ATOM 253 N ARG A 15 -25.420 -15.830 16.567 1.00 0.00 N ATOM 254 CA ARG A 15 -24.559 -16.575 17.422 1.00 0.00 C ATOM 255 C ARG A 15 -25.298 -16.905 18.678 1.00 0.00 C ATOM 256 O ARG A 15 -25.332 -16.128 19.631 1.00 0.00 O ATOM 257 CB ARG A 15 -23.298 -15.776 17.759 1.00 0.00 C ATOM 258 CG ARG A 15 -22.015 -16.526 17.375 1.00 0.00 C ATOM 259 CD ARG A 15 -20.767 -15.809 17.876 1.00 0.00 C ATOM 260 NE ARG A 15 -20.531 -16.204 19.296 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.510 -15.645 20.010 1.00 0.00 C ATOM 262 NH1 ARG A 15 -18.692 -14.720 19.431 1.00 0.00 N ATOM 263 NH2 ARG A 15 -19.312 -16.017 21.308 1.00 0.00 N ATOM 0 H ARG A 15 -25.328 -14.818 16.658 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.254 -17.489 16.912 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.327 -14.819 17.238 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -23.283 -15.558 18.827 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.046 -17.534 17.789 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -21.965 -16.628 16.291 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -19.906 -16.073 17.261 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.894 -14.729 17.799 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.137 -16.897 19.736 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.842 -14.443 18.461 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.931 -14.305 19.968 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.925 -16.709 21.739 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.551 -15.603 21.847 1.00 0.00 H new ATOM 277 N LYS A 16 -25.935 -18.091 18.682 1.00 0.00 N ATOM 278 CA LYS A 16 -26.659 -18.549 19.840 1.00 0.00 C ATOM 279 C LYS A 16 -25.672 -18.748 20.945 1.00 0.00 C ATOM 280 O LYS A 16 -25.947 -18.449 22.105 1.00 0.00 O ATOM 281 CB LYS A 16 -27.378 -19.888 19.605 1.00 0.00 C ATOM 282 CG LYS A 16 -28.525 -19.757 18.608 1.00 0.00 C ATOM 283 CD LYS A 16 -29.253 -21.082 18.368 1.00 0.00 C ATOM 284 CE LYS A 16 -30.404 -20.944 17.371 1.00 0.00 C ATOM 285 NZ LYS A 16 -31.068 -22.251 17.169 1.00 0.00 N ATOM 0 H LYS A 16 -25.952 -18.734 17.890 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.416 -17.802 20.077 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -26.662 -20.624 19.239 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -27.764 -20.263 20.553 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.237 -19.017 18.974 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.137 -19.384 17.660 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -28.543 -21.822 17.998 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -29.640 -21.457 19.315 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -31.126 -20.214 17.738 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.027 -20.569 16.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -31.848 -22.143 16.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -30.379 -22.937 16.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -31.444 -22.593 18.076 1.00 0.00 H new ATOM 299 N LYS A 17 -24.480 -19.254 20.584 1.00 0.00 N ATOM 300 CA LYS A 17 -23.464 -19.513 21.574 1.00 0.00 C ATOM 301 C LYS A 17 -22.168 -18.858 21.085 1.00 0.00 C ATOM 302 O LYS A 17 -21.546 -18.102 21.881 1.00 0.00 O ATOM 303 CB LYS A 17 -23.197 -21.022 21.777 1.00 0.00 C ATOM 304 CG LYS A 17 -23.905 -21.587 23.014 1.00 0.00 C ATOM 305 CD LYS A 17 -25.423 -21.699 22.827 1.00 0.00 C ATOM 306 CE LYS A 17 -26.109 -22.379 24.013 1.00 0.00 C ATOM 307 NZ LYS A 17 -27.567 -22.466 23.782 1.00 0.00 N ATOM 308 OXT LYS A 17 -21.782 -19.114 19.911 1.00 0.00 O ATOM 0 H LYS A 17 -24.215 -19.483 19.626 1.00 0.00 H new ATOM 0 HA LYS A 17 -23.806 -19.111 22.527 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -23.528 -21.567 20.893 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -22.124 -21.188 21.870 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -23.498 -22.572 23.243 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -23.695 -20.948 23.872 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -25.844 -20.703 22.690 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -25.634 -22.262 21.918 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -25.697 -23.378 24.157 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -25.912 -21.818 24.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -28.020 -22.930 24.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -27.958 -21.509 23.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -27.750 -23.020 22.921 1.00 0.00 H new