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= -0.152 X(o=-0.15,f=-0.57) USER MOD Single : A 14 GLN : amide:sc= -0.0695 X(o=-0.07,f=-0.29) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.124) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -21.289 -15.673 6.161 1.00 0.00 N ATOM 99 CA PHE A 7 -21.159 -16.751 7.089 1.00 0.00 C ATOM 100 C PHE A 7 -21.239 -16.074 8.404 1.00 0.00 C ATOM 101 O PHE A 7 -22.280 -15.988 9.029 1.00 0.00 O ATOM 102 CB PHE A 7 -19.774 -17.502 6.996 1.00 0.00 C ATOM 103 CG PHE A 7 -19.107 -17.758 8.333 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.844 -18.218 9.415 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.791 -17.398 8.534 1.00 0.00 C ATOM 106 CE1 PHE A 7 -19.276 -18.329 10.660 1.00 0.00 C ATOM 107 CE2 PHE A 7 -17.217 -17.531 9.784 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.959 -17.995 10.842 1.00 0.00 C ATOM 0 HA PHE A 7 -21.917 -17.512 6.904 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.926 -18.456 6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.098 -16.916 6.373 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.879 -18.493 9.276 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.207 -17.011 7.712 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.866 -18.679 11.494 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.179 -17.269 9.929 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.505 -18.097 11.817 1.00 0.00 H new ATOM 118 N PHE A 8 -20.104 -15.484 8.755 1.00 0.00 N ATOM 119 CA PHE A 8 -19.896 -14.875 9.999 1.00 0.00 C ATOM 120 C PHE A 8 -20.764 -13.693 10.136 1.00 0.00 C ATOM 121 O PHE A 8 -21.443 -13.579 11.141 1.00 0.00 O ATOM 122 CB PHE A 8 -18.390 -14.574 10.157 1.00 0.00 C ATOM 123 CG PHE A 8 -17.928 -13.417 9.443 1.00 0.00 C ATOM 124 CD1 PHE A 8 -17.485 -12.337 10.131 1.00 0.00 C ATOM 125 CD2 PHE A 8 -17.979 -13.405 8.087 1.00 0.00 C ATOM 126 CE1 PHE A 8 -17.097 -11.243 9.480 1.00 0.00 C ATOM 127 CE2 PHE A 8 -17.585 -12.321 7.413 1.00 0.00 C ATOM 128 CZ PHE A 8 -17.140 -11.217 8.109 1.00 0.00 C ATOM 0 H PHE A 8 -19.294 -15.431 8.138 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.176 -15.539 10.817 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.170 -14.442 11.216 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.823 -15.442 9.820 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -17.447 -12.364 11.210 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.338 -14.272 7.553 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.750 -10.380 10.028 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.615 -12.309 6.333 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.826 -10.332 7.575 1.00 0.00 H new ATOM 138 N ARG A 9 -20.931 -12.881 9.102 1.00 0.00 N ATOM 139 CA ARG A 9 -21.711 -11.689 9.284 1.00 0.00 C ATOM 140 C ARG A 9 -23.127 -12.019 9.671 1.00 0.00 C ATOM 141 O ARG A 9 -23.906 -11.121 9.979 1.00 0.00 O ATOM 142 CB ARG A 9 -21.766 -10.785 8.051 1.00 0.00 C ATOM 143 CG ARG A 9 -20.463 -10.054 7.789 1.00 0.00 C ATOM 144 CD ARG A 9 -19.793 -10.571 6.525 1.00 0.00 C ATOM 145 NE ARG A 9 -20.575 -10.094 5.344 1.00 0.00 N ATOM 146 CZ ARG A 9 -20.157 -10.376 4.074 1.00 0.00 C ATOM 147 NH1 ARG A 9 -19.016 -11.094 3.871 1.00 0.00 N ATOM 148 NH2 ARG A 9 -20.884 -9.937 3.006 1.00 0.00 N ATOM 0 H ARG A 9 -20.549 -13.025 8.167 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.199 -11.148 10.080 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.020 -11.387 7.178 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -22.566 -10.055 8.179 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -20.654 -8.985 7.692 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -19.793 -10.182 8.639 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -18.765 -10.213 6.468 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.751 -11.660 6.537 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.428 -9.553 5.487 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -18.471 -11.422 4.668 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -18.707 -11.303 2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -21.738 -9.399 3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -20.574 -10.146 2.057 1.00 0.00 H new ATOM 162 N GLN A 10 -23.537 -13.289 9.608 1.00 0.00 N ATOM 163 CA GLN A 10 -24.857 -13.601 10.056 1.00 0.00 C ATOM 164 C GLN A 10 -24.770 -14.871 10.816 1.00 0.00 C ATOM 165 O GLN A 10 -25.745 -15.604 10.963 1.00 0.00 O ATOM 166 CB GLN A 10 -25.885 -13.767 8.938 1.00 0.00 C ATOM 167 CG GLN A 10 -25.695 -12.770 7.784 1.00 0.00 C ATOM 168 CD GLN A 10 -25.388 -13.535 6.498 1.00 0.00 C ATOM 169 OE1 GLN A 10 -25.998 -14.564 6.211 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.429 -12.988 5.689 1.00 0.00 N ATOM 0 H GLN A 10 -22.986 -14.075 9.263 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.206 -12.760 10.656 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -25.824 -14.782 8.546 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.886 -13.645 9.353 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -26.595 -12.169 7.656 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -24.882 -12.082 8.014 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -23.951 -12.132 5.971 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.193 -13.436 4.804 1.00 0.00 H new ATOM 178 N PHE A 11 -23.565 -15.157 11.302 1.00 0.00 N ATOM 179 CA PHE A 11 -23.344 -16.326 12.082 1.00 0.00 C ATOM 180 C PHE A 11 -22.821 -15.869 13.382 1.00 0.00 C ATOM 181 O PHE A 11 -23.384 -16.168 14.412 1.00 0.00 O ATOM 182 CB PHE A 11 -22.341 -17.295 11.468 1.00 0.00 C ATOM 183 CG PHE A 11 -22.105 -18.488 12.290 1.00 0.00 C ATOM 184 CD1 PHE A 11 -22.616 -19.696 11.910 1.00 0.00 C ATOM 185 CD2 PHE A 11 -21.353 -18.383 13.433 1.00 0.00 C ATOM 186 CE1 PHE A 11 -22.386 -20.812 12.676 1.00 0.00 C ATOM 187 CE2 PHE A 11 -21.119 -19.495 14.204 1.00 0.00 C ATOM 188 CZ PHE A 11 -21.638 -20.712 13.827 1.00 0.00 C ATOM 0 H PHE A 11 -22.737 -14.580 11.157 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.285 -16.870 12.158 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.700 -17.604 10.486 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.395 -16.777 11.313 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -23.202 -19.774 11.006 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.946 -17.427 13.726 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -22.791 -21.767 12.376 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.529 -19.414 15.105 1.00 0.00 H new ATOM 0 HZ PHE A 11 -21.459 -21.588 14.433 1.00 0.00 H new ATOM 198 N ILE A 12 -21.735 -15.080 13.350 1.00 0.00 N ATOM 199 CA ILE A 12 -21.147 -14.602 14.577 1.00 0.00 C ATOM 200 C ILE A 12 -21.953 -13.458 14.986 1.00 0.00 C ATOM 201 O ILE A 12 -21.960 -13.008 16.129 1.00 0.00 O ATOM 202 CB ILE A 12 -19.740 -14.056 14.473 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.242 -13.962 13.067 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.800 -14.875 15.360 1.00 0.00 C ATOM 205 CD1 ILE A 12 -19.569 -12.590 12.525 1.00 0.00 C ATOM 0 H ILE A 12 -21.266 -14.773 12.498 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.115 -15.459 15.250 1.00 0.00 H new ATOM 0 HB ILE A 12 -19.762 -13.028 14.834 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.166 -14.134 13.036 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -19.706 -14.732 12.450 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.788 -14.478 15.282 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.134 -14.816 16.396 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.808 -15.915 15.035 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -19.210 -12.509 11.499 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -20.648 -12.439 12.545 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.085 -11.831 13.139 1.00 0.00 H new ATOM 217 N LEU A 13 -22.657 -12.990 14.001 1.00 0.00 N ATOM 218 CA LEU A 13 -23.409 -11.838 14.113 1.00 0.00 C ATOM 219 C LEU A 13 -24.827 -12.205 14.410 1.00 0.00 C ATOM 220 O LEU A 13 -25.691 -11.346 14.564 1.00 0.00 O ATOM 221 CB LEU A 13 -23.218 -11.130 12.807 1.00 0.00 C ATOM 222 CG LEU A 13 -22.301 -9.899 12.949 1.00 0.00 C ATOM 223 CD1 LEU A 13 -21.030 -10.238 13.763 1.00 0.00 C ATOM 224 CD2 LEU A 13 -21.927 -9.318 11.577 1.00 0.00 C ATOM 0 H LEU A 13 -22.707 -13.432 13.083 1.00 0.00 H new ATOM 0 HA LEU A 13 -23.110 -11.181 14.929 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -22.790 -11.820 12.079 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -24.187 -10.818 12.418 1.00 0.00 H new ATOM 0 HG LEU A 13 -22.860 -9.139 13.495 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.403 -9.350 13.846 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -21.315 -10.575 14.760 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.474 -11.028 13.258 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -21.280 -8.451 11.713 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -21.403 -10.074 10.992 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -22.832 -9.016 11.051 1.00 0.00 H new ATOM 236 N GLN A 14 -25.071 -13.525 14.512 1.00 0.00 N ATOM 237 CA GLN A 14 -26.370 -14.034 14.851 1.00 0.00 C ATOM 238 C GLN A 14 -26.081 -15.281 15.593 1.00 0.00 C ATOM 239 O GLN A 14 -26.776 -16.291 15.496 1.00 0.00 O ATOM 240 CB GLN A 14 -27.262 -14.361 13.641 1.00 0.00 C ATOM 241 CG GLN A 14 -27.706 -13.105 12.886 1.00 0.00 C ATOM 242 CD GLN A 14 -28.752 -12.374 13.723 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.806 -12.919 14.032 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.458 -11.108 14.107 1.00 0.00 N ATOM 0 H GLN A 14 -24.365 -14.246 14.359 1.00 0.00 H new ATOM 0 HA GLN A 14 -26.928 -13.283 15.410 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.720 -15.018 12.961 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.142 -14.908 13.979 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -26.851 -12.455 12.698 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -28.121 -13.375 11.915 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -27.572 -10.685 13.832 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.123 -10.579 14.671 1.00 0.00 H new ATOM 253 N ARG A 15 -25.006 -15.192 16.379 1.00 0.00 N ATOM 254 CA ARG A 15 -24.533 -16.303 17.134 1.00 0.00 C ATOM 255 C ARG A 15 -25.275 -16.350 18.433 1.00 0.00 C ATOM 256 O ARG A 15 -24.902 -15.710 19.414 1.00 0.00 O ATOM 257 CB ARG A 15 -23.030 -16.184 17.401 1.00 0.00 C ATOM 258 CG ARG A 15 -22.250 -17.405 16.894 1.00 0.00 C ATOM 259 CD ARG A 15 -20.775 -17.332 17.272 1.00 0.00 C ATOM 260 NE ARG A 15 -20.583 -17.991 18.598 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.332 -18.111 19.134 1.00 0.00 C ATOM 262 NH1 ARG A 15 -18.250 -17.621 18.463 1.00 0.00 N ATOM 263 NH2 ARG A 15 -19.166 -18.718 20.345 1.00 0.00 N ATOM 0 H ARG A 15 -24.456 -14.341 16.495 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.703 -17.218 16.567 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.647 -15.285 16.918 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.862 -16.067 18.472 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.687 -18.313 17.309 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.344 -17.472 15.810 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.167 -17.826 16.514 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.448 -16.293 17.316 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.390 -18.353 19.106 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.374 -17.164 17.560 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.317 -17.712 18.865 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.975 -19.081 20.849 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.233 -18.808 20.746 1.00 0.00 H new ATOM 277 N LYS A 16 -26.389 -17.106 18.437 1.00 0.00 N ATOM 278 CA LYS A 16 -27.180 -17.269 19.629 1.00 0.00 C ATOM 279 C LYS A 16 -26.356 -18.018 20.636 1.00 0.00 C ATOM 280 O LYS A 16 -26.454 -17.770 21.836 1.00 0.00 O ATOM 281 CB LYS A 16 -28.492 -18.044 19.387 1.00 0.00 C ATOM 282 CG LYS A 16 -29.362 -18.151 20.644 1.00 0.00 C ATOM 283 CD LYS A 16 -30.683 -18.880 20.380 1.00 0.00 C ATOM 284 CE LYS A 16 -31.533 -19.041 21.642 1.00 0.00 C ATOM 285 NZ LYS A 16 -31.937 -17.719 22.168 1.00 0.00 N ATOM 0 H LYS A 16 -26.745 -17.604 17.621 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.457 -16.275 19.980 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -29.060 -17.549 18.599 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.255 -19.046 19.029 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -28.809 -18.678 21.422 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -29.572 -17.151 21.024 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -31.253 -18.330 19.631 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.472 -19.864 19.961 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -32.419 -19.635 21.417 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.969 -19.584 22.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -32.647 -17.846 22.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -31.105 -17.231 22.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -32.344 -17.149 21.399 1.00 0.00 H new ATOM 299 N LYS A 17 -25.540 -18.985 20.150 1.00 0.00 N ATOM 300 CA LYS A 17 -24.710 -19.781 21.030 1.00 0.00 C ATOM 301 C LYS A 17 -25.628 -20.704 21.851 1.00 0.00 C ATOM 302 O LYS A 17 -26.553 -21.311 21.243 1.00 0.00 O ATOM 303 CB LYS A 17 -23.851 -18.943 22.009 1.00 0.00 C ATOM 304 CG LYS A 17 -23.037 -17.851 21.306 1.00 0.00 C ATOM 305 CD LYS A 17 -22.963 -16.566 22.133 1.00 0.00 C ATOM 306 CE LYS A 17 -22.034 -15.521 21.512 1.00 0.00 C ATOM 307 NZ LYS A 17 -22.093 -14.260 22.282 1.00 0.00 N ATOM 308 OXT LYS A 17 -25.406 -20.823 23.087 1.00 0.00 O ATOM 0 H LYS A 17 -25.453 -19.216 19.160 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.015 -20.336 20.400 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.502 -18.482 22.752 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -23.172 -19.605 22.547 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -22.028 -18.217 21.115 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -23.485 -17.633 20.337 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -23.963 -16.144 22.233 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -22.616 -16.804 23.138 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -21.011 -15.898 21.496 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -22.323 -15.337 20.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -21.458 -13.559 21.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -23.067 -13.895 22.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -21.796 -14.438 23.263 1.00 0.00 H new