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= -1.29 K(o=-1.3,f=-2.6!) USER MOD Single : A 14 GLN : amide:sc= -0.0721 K(o=-0.072,f=-0.86) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.119) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -21.976 -16.339 6.167 1.00 0.00 N ATOM 99 CA PHE A 7 -21.399 -17.047 7.293 1.00 0.00 C ATOM 100 C PHE A 7 -21.445 -16.178 8.512 1.00 0.00 C ATOM 101 O PHE A 7 -22.471 -16.016 9.145 1.00 0.00 O ATOM 102 CB PHE A 7 -19.910 -17.537 7.088 1.00 0.00 C ATOM 103 CG PHE A 7 -19.121 -17.698 8.382 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.759 -18.123 9.546 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.799 -17.315 8.455 1.00 0.00 C ATOM 106 CE1 PHE A 7 -19.092 -18.160 10.747 1.00 0.00 C ATOM 107 CE2 PHE A 7 -17.127 -17.364 9.666 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.778 -17.775 10.808 1.00 0.00 C ATOM 0 HA PHE A 7 -22.007 -17.945 7.402 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.923 -18.492 6.562 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.391 -16.826 6.445 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.794 -18.428 9.503 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.286 -16.976 7.567 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.602 -18.491 11.640 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.087 -17.078 9.715 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.253 -17.794 11.752 1.00 0.00 H new ATOM 118 N PHE A 8 -20.297 -15.548 8.774 1.00 0.00 N ATOM 119 CA PHE A 8 -20.053 -14.821 9.945 1.00 0.00 C ATOM 120 C PHE A 8 -20.918 -13.641 10.047 1.00 0.00 C ATOM 121 O PHE A 8 -21.542 -13.466 11.080 1.00 0.00 O ATOM 122 CB PHE A 8 -18.547 -14.501 10.046 1.00 0.00 C ATOM 123 CG PHE A 8 -18.106 -13.354 9.297 1.00 0.00 C ATOM 124 CD1 PHE A 8 -17.616 -12.272 9.954 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.208 -13.356 7.945 1.00 0.00 C ATOM 126 CE1 PHE A 8 -17.233 -11.191 9.274 1.00 0.00 C ATOM 127 CE2 PHE A 8 -17.821 -12.284 7.244 1.00 0.00 C ATOM 128 CZ PHE A 8 -17.329 -11.181 7.907 1.00 0.00 C ATOM 0 H PHE A 8 -19.506 -15.552 8.130 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.315 -15.429 10.811 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.296 -14.347 11.095 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.985 -15.372 9.708 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -17.536 -12.287 11.031 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.601 -14.222 7.434 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.849 -10.328 9.798 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.894 -12.283 6.166 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.019 -10.309 7.350 1.00 0.00 H new ATOM 138 N ARG A 9 -21.136 -12.894 8.977 1.00 0.00 N ATOM 139 CA ARG A 9 -21.922 -11.704 9.126 1.00 0.00 C ATOM 140 C ARG A 9 -23.320 -12.055 9.554 1.00 0.00 C ATOM 141 O ARG A 9 -24.141 -11.170 9.797 1.00 0.00 O ATOM 142 CB ARG A 9 -22.009 -10.858 7.852 1.00 0.00 C ATOM 143 CG ARG A 9 -20.772 -10.002 7.624 1.00 0.00 C ATOM 144 CD ARG A 9 -20.007 -10.454 6.385 1.00 0.00 C ATOM 145 NE ARG A 9 -20.711 -9.932 5.176 1.00 0.00 N ATOM 146 CZ ARG A 9 -20.134 -10.033 3.940 1.00 0.00 C ATOM 147 NH1 ARG A 9 -18.910 -10.617 3.801 1.00 0.00 N ATOM 148 NH2 ARG A 9 -20.789 -9.549 2.845 1.00 0.00 N ATOM 0 H ARG A 9 -20.791 -13.087 8.037 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.412 -11.109 9.884 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.153 -11.515 6.995 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -22.886 -10.213 7.910 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.065 -8.958 7.513 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -20.122 -10.059 8.497 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -18.983 -10.083 6.416 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.951 -11.542 6.350 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.629 -9.497 5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -18.422 -10.980 4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -18.482 -10.691 2.878 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -21.706 -9.114 2.950 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -20.362 -9.622 1.922 1.00 0.00 H new ATOM 162 N GLN A 10 -23.642 -13.352 9.631 1.00 0.00 N ATOM 163 CA GLN A 10 -24.925 -13.719 10.101 1.00 0.00 C ATOM 164 C GLN A 10 -24.785 -14.968 10.906 1.00 0.00 C ATOM 165 O GLN A 10 -25.733 -15.730 11.086 1.00 0.00 O ATOM 166 CB GLN A 10 -25.933 -13.928 8.977 1.00 0.00 C ATOM 167 CG GLN A 10 -25.544 -15.061 8.003 1.00 0.00 C ATOM 168 CD GLN A 10 -24.798 -14.495 6.787 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.430 -13.322 6.743 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.555 -15.390 5.779 1.00 0.00 N ATOM 0 H GLN A 10 -23.029 -14.126 9.374 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.313 -12.901 10.708 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -26.908 -14.151 9.411 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.039 -12.999 8.417 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -24.915 -15.789 8.516 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -26.439 -15.589 7.674 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -24.881 -16.353 5.862 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.048 -15.094 4.945 1.00 0.00 H new ATOM 178 N PHE A 11 -23.566 -15.191 11.410 1.00 0.00 N ATOM 179 CA PHE A 11 -23.297 -16.321 12.233 1.00 0.00 C ATOM 180 C PHE A 11 -22.746 -15.781 13.489 1.00 0.00 C ATOM 181 O PHE A 11 -23.252 -16.064 14.552 1.00 0.00 O ATOM 182 CB PHE A 11 -22.291 -17.305 11.635 1.00 0.00 C ATOM 183 CG PHE A 11 -21.908 -18.385 12.562 1.00 0.00 C ATOM 184 CD1 PHE A 11 -22.410 -19.646 12.401 1.00 0.00 C ATOM 185 CD2 PHE A 11 -21.026 -18.121 13.584 1.00 0.00 C ATOM 186 CE1 PHE A 11 -22.046 -20.649 13.261 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.657 -19.121 14.447 1.00 0.00 C ATOM 188 CZ PHE A 11 -21.169 -20.388 14.288 1.00 0.00 C ATOM 0 H PHE A 11 -22.761 -14.586 11.247 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.220 -16.887 12.361 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.716 -17.744 10.733 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.396 -16.760 11.334 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -23.096 -19.853 11.593 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.624 -17.126 13.707 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -22.447 -21.643 13.132 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.965 -18.914 15.250 1.00 0.00 H new ATOM 0 HZ PHE A 11 -20.883 -21.176 14.968 1.00 0.00 H new ATOM 198 N ILE A 12 -21.712 -14.933 13.377 1.00 0.00 N ATOM 199 CA ILE A 12 -21.102 -14.368 14.556 1.00 0.00 C ATOM 200 C ILE A 12 -21.938 -13.238 14.936 1.00 0.00 C ATOM 201 O ILE A 12 -21.956 -12.758 16.067 1.00 0.00 O ATOM 202 CB ILE A 12 -19.722 -13.773 14.373 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.282 -13.720 12.946 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.719 -14.525 15.253 1.00 0.00 C ATOM 205 CD1 ILE A 12 -19.654 -12.378 12.359 1.00 0.00 C ATOM 0 H ILE A 12 -21.298 -14.637 12.493 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.012 -15.187 15.269 1.00 0.00 H new ATOM 0 HB ILE A 12 -19.768 -12.732 14.692 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.205 -13.873 12.880 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -19.754 -14.522 12.378 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.726 -14.096 15.121 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.015 -14.438 16.298 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.701 -15.577 14.967 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -19.335 -12.335 11.318 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -20.734 -12.244 12.413 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.162 -11.585 12.922 1.00 0.00 H new ATOM 217 N LEU A 13 -22.656 -12.815 13.941 1.00 0.00 N ATOM 218 CA LEU A 13 -23.445 -11.685 14.024 1.00 0.00 C ATOM 219 C LEU A 13 -24.840 -12.091 14.371 1.00 0.00 C ATOM 220 O LEU A 13 -25.745 -11.265 14.476 1.00 0.00 O ATOM 221 CB LEU A 13 -23.298 -11.013 12.694 1.00 0.00 C ATOM 222 CG LEU A 13 -22.400 -9.760 12.780 1.00 0.00 C ATOM 223 CD1 LEU A 13 -21.142 -10.021 13.647 1.00 0.00 C ATOM 224 CD2 LEU A 13 -21.998 -9.263 11.383 1.00 0.00 C ATOM 0 H LEU A 13 -22.691 -13.280 13.034 1.00 0.00 H new ATOM 0 HA LEU A 13 -23.156 -10.984 14.807 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -22.874 -11.716 11.977 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -24.282 -10.730 12.319 1.00 0.00 H new ATOM 0 HG LEU A 13 -22.986 -8.978 13.263 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.533 -9.118 13.686 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -21.447 -10.297 14.657 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.560 -10.832 13.209 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -21.366 -8.380 11.479 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -21.449 -10.047 10.862 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -22.893 -9.009 10.816 1.00 0.00 H new ATOM 236 N GLN A 14 -25.015 -13.409 14.573 1.00 0.00 N ATOM 237 CA GLN A 14 -26.276 -13.952 14.979 1.00 0.00 C ATOM 238 C GLN A 14 -25.912 -15.183 15.721 1.00 0.00 C ATOM 239 O GLN A 14 -26.542 -16.236 15.613 1.00 0.00 O ATOM 240 CB GLN A 14 -27.233 -14.310 13.828 1.00 0.00 C ATOM 241 CG GLN A 14 -27.721 -13.067 13.077 1.00 0.00 C ATOM 242 CD GLN A 14 -28.715 -13.495 12.003 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.515 -14.402 12.203 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.676 -12.813 10.832 1.00 0.00 N ATOM 0 H GLN A 14 -24.278 -14.104 14.454 1.00 0.00 H new ATOM 0 HA GLN A 14 -26.825 -13.208 15.557 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.727 -14.979 13.131 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.091 -14.853 14.226 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.192 -12.369 13.770 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -26.878 -12.546 12.624 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -27.997 -12.064 10.701 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.326 -13.049 10.082 1.00 0.00 H new ATOM 253 N ARG A 15 -24.848 -15.033 16.520 1.00 0.00 N ATOM 254 CA ARG A 15 -24.309 -16.117 17.274 1.00 0.00 C ATOM 255 C ARG A 15 -25.041 -16.193 18.580 1.00 0.00 C ATOM 256 O ARG A 15 -24.642 -15.595 19.578 1.00 0.00 O ATOM 257 CB ARG A 15 -22.808 -15.912 17.528 1.00 0.00 C ATOM 258 CG ARG A 15 -21.954 -17.085 17.022 1.00 0.00 C ATOM 259 CD ARG A 15 -20.490 -16.930 17.416 1.00 0.00 C ATOM 260 NE ARG A 15 -20.302 -17.485 18.789 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.064 -17.488 19.368 1.00 0.00 C ATOM 262 NH1 ARG A 15 -17.989 -16.990 18.690 1.00 0.00 N ATOM 263 NH2 ARG A 15 -18.905 -17.990 20.626 1.00 0.00 N ATOM 0 H ARG A 15 -24.354 -14.149 16.646 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.431 -17.045 16.715 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.483 -14.994 17.038 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.639 -15.780 18.597 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.343 -18.019 17.428 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.033 -17.151 15.937 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -19.850 -17.454 16.706 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.201 -15.879 17.390 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.101 -17.864 19.297 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.109 -16.615 17.749 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.066 -16.993 19.124 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.709 -18.362 21.132 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.982 -17.994 21.061 1.00 0.00 H new ATOM 277 N LYS A 16 -26.160 -16.945 18.588 1.00 0.00 N ATOM 278 CA LYS A 16 -26.933 -17.101 19.794 1.00 0.00 C ATOM 279 C LYS A 16 -26.414 -18.315 20.494 1.00 0.00 C ATOM 280 O LYS A 16 -26.829 -18.629 21.607 1.00 0.00 O ATOM 281 CB LYS A 16 -28.429 -17.310 19.518 1.00 0.00 C ATOM 282 CG LYS A 16 -29.033 -16.131 18.763 1.00 0.00 C ATOM 283 CD LYS A 16 -30.530 -16.310 18.491 1.00 0.00 C ATOM 284 CE LYS A 16 -31.126 -15.153 17.684 1.00 0.00 C ATOM 285 NZ LYS A 16 -31.038 -13.890 18.449 1.00 0.00 N ATOM 0 H LYS A 16 -26.528 -17.439 17.776 1.00 0.00 H new ATOM 0 HA LYS A 16 -26.835 -16.192 20.387 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -28.568 -18.223 18.939 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.957 -17.447 20.461 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -28.879 -15.218 19.339 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.508 -16.003 17.816 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.688 -17.244 17.951 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -31.060 -16.397 19.440 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -30.595 -15.050 16.738 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -32.167 -15.368 17.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -31.593 -13.153 17.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -31.415 -14.037 19.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -30.044 -13.590 18.511 1.00 0.00 H new ATOM 299 N LYS A 17 -25.493 -19.036 19.821 1.00 0.00 N ATOM 300 CA LYS A 17 -24.898 -20.221 20.401 1.00 0.00 C ATOM 301 C LYS A 17 -26.008 -21.265 20.625 1.00 0.00 C ATOM 302 O LYS A 17 -26.043 -21.871 21.731 1.00 0.00 O ATOM 303 CB LYS A 17 -24.195 -19.939 21.747 1.00 0.00 C ATOM 304 CG LYS A 17 -23.162 -18.809 21.645 1.00 0.00 C ATOM 305 CD LYS A 17 -23.069 -17.990 22.932 1.00 0.00 C ATOM 306 CE LYS A 17 -22.007 -16.893 22.853 1.00 0.00 C ATOM 307 NZ LYS A 17 -22.023 -16.072 24.083 1.00 0.00 N ATOM 308 OXT LYS A 17 -26.822 -21.476 19.683 1.00 0.00 O ATOM 0 H LYS A 17 -25.159 -18.807 18.885 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.138 -20.584 19.709 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.943 -19.677 22.496 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -23.702 -20.847 22.093 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -22.184 -19.233 21.415 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -23.427 -18.151 20.817 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -24.038 -17.538 23.142 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -22.840 -18.654 23.765 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -21.022 -17.340 22.719 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -22.191 -16.261 21.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -21.296 -15.331 24.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -22.958 -15.631 24.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -21.825 -16.676 24.906 1.00 0.00 H new