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= -0.3 K(o=-0.3,f=-2.8!) USER MOD Single : A 14 GLN : amide:sc= -0.0134 K(o=-0.013,f=-0.75) 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 -20.124 -15.027 6.799 1.00 0.00 N ATOM 99 CA PHE A 7 -19.660 -15.692 7.990 1.00 0.00 C ATOM 100 C PHE A 7 -20.241 -14.972 9.160 1.00 0.00 C ATOM 101 O PHE A 7 -21.377 -15.182 9.532 1.00 0.00 O ATOM 102 CB PHE A 7 -18.090 -15.760 8.184 1.00 0.00 C ATOM 103 CG PHE A 7 -17.640 -15.755 9.638 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.378 -16.432 10.604 1.00 0.00 C ATOM 105 CD2 PHE A 7 -16.568 -14.986 10.044 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.051 -16.341 11.936 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.241 -14.904 11.385 1.00 0.00 C ATOM 108 CZ PHE A 7 -16.986 -15.573 12.326 1.00 0.00 C ATOM 0 HA PHE A 7 -19.982 -16.729 7.898 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -17.714 -16.663 7.702 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -17.635 -14.912 7.672 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.220 -17.038 10.303 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -15.984 -14.447 9.313 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.633 -16.874 12.674 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.394 -14.310 11.695 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.732 -15.493 13.373 1.00 0.00 H new ATOM 118 N PHE A 8 -19.451 -14.034 9.685 1.00 0.00 N ATOM 119 CA PHE A 8 -19.739 -13.368 10.891 1.00 0.00 C ATOM 120 C PHE A 8 -20.959 -12.553 10.789 1.00 0.00 C ATOM 121 O PHE A 8 -21.837 -12.737 11.613 1.00 0.00 O ATOM 122 CB PHE A 8 -18.500 -12.577 11.370 1.00 0.00 C ATOM 123 CG PHE A 8 -18.325 -11.301 10.733 1.00 0.00 C ATOM 124 CD1 PHE A 8 -18.458 -10.162 11.452 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.078 -11.257 9.404 1.00 0.00 C ATOM 126 CE1 PHE A 8 -18.352 -8.978 10.851 1.00 0.00 C ATOM 127 CE2 PHE A 8 -17.959 -10.080 8.784 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.101 -8.923 9.503 1.00 0.00 C ATOM 0 H PHE A 8 -18.580 -13.732 9.249 1.00 0.00 H new ATOM 0 HA PHE A 8 -19.959 -14.108 11.661 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.576 -12.424 12.447 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.609 -13.181 11.196 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -18.650 -10.213 12.514 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -17.977 -12.175 8.843 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -18.463 -8.067 11.421 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.753 -10.041 7.725 1.00 0.00 H new ATOM 0 HZ PHE A 8 -18.015 -7.967 9.009 1.00 0.00 H new ATOM 138 N ARG A 9 -21.150 -11.740 9.751 1.00 0.00 N ATOM 139 CA ARG A 9 -22.338 -10.923 9.748 1.00 0.00 C ATOM 140 C ARG A 9 -23.577 -11.782 9.685 1.00 0.00 C ATOM 141 O ARG A 9 -24.689 -11.270 9.581 1.00 0.00 O ATOM 142 CB ARG A 9 -22.403 -9.884 8.615 1.00 0.00 C ATOM 143 CG ARG A 9 -21.891 -10.426 7.286 1.00 0.00 C ATOM 144 CD ARG A 9 -20.500 -9.891 6.958 1.00 0.00 C ATOM 145 NE ARG A 9 -20.528 -9.307 5.580 1.00 0.00 N ATOM 146 CZ ARG A 9 -19.550 -8.444 5.166 1.00 0.00 C ATOM 147 NH1 ARG A 9 -18.542 -8.090 6.012 1.00 0.00 N ATOM 148 NH2 ARG A 9 -19.588 -7.938 3.900 1.00 0.00 N ATOM 0 H ARG A 9 -20.530 -11.638 8.948 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.290 -10.367 10.684 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.433 -9.550 8.493 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -21.816 -9.010 8.896 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.863 -11.515 7.323 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.583 -10.152 6.490 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -20.205 -9.134 7.684 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.763 -10.692 7.015 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.285 -9.555 4.942 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -18.514 -8.469 6.959 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.815 -7.446 5.699 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -20.343 -8.203 3.267 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.862 -7.294 3.586 1.00 0.00 H new ATOM 162 N GLN A 10 -23.425 -13.116 9.699 1.00 0.00 N ATOM 163 CA GLN A 10 -24.577 -13.947 9.723 1.00 0.00 C ATOM 164 C GLN A 10 -24.261 -15.120 10.587 1.00 0.00 C ATOM 165 O GLN A 10 -24.943 -16.141 10.558 1.00 0.00 O ATOM 166 CB GLN A 10 -25.005 -14.460 8.340 1.00 0.00 C ATOM 167 CG GLN A 10 -24.537 -13.566 7.172 1.00 0.00 C ATOM 168 CD GLN A 10 -23.385 -14.235 6.409 1.00 0.00 C ATOM 169 OE1 GLN A 10 -23.124 -15.429 6.552 1.00 0.00 O ATOM 170 NE2 GLN A 10 -22.681 -13.423 5.558 1.00 0.00 N ATOM 0 H GLN A 10 -22.530 -13.605 9.694 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.407 -13.349 10.100 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -24.609 -15.465 8.197 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.092 -14.539 8.312 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -25.370 -13.379 6.494 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -24.214 -12.598 7.555 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -22.931 -12.438 5.470 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -21.907 -13.804 5.013 1.00 0.00 H new ATOM 178 N PHE A 11 -23.197 -14.982 11.381 1.00 0.00 N ATOM 179 CA PHE A 11 -22.797 -16.025 12.268 1.00 0.00 C ATOM 180 C PHE A 11 -22.785 -15.448 13.621 1.00 0.00 C ATOM 181 O PHE A 11 -23.417 -15.965 14.517 1.00 0.00 O ATOM 182 CB PHE A 11 -21.408 -16.584 11.971 1.00 0.00 C ATOM 183 CG PHE A 11 -20.965 -17.596 12.945 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.003 -18.926 12.630 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.530 -17.195 14.186 1.00 0.00 C ATOM 186 CE1 PHE A 11 -20.603 -19.864 13.548 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.126 -18.129 15.108 1.00 0.00 C ATOM 188 CZ PHE A 11 -20.161 -19.467 14.789 1.00 0.00 C ATOM 0 H PHE A 11 -22.610 -14.149 11.412 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.495 -16.854 12.155 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.407 -17.025 10.974 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.690 -15.764 11.958 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.349 -19.239 11.656 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.506 -16.145 14.436 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -20.635 -20.914 13.296 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.781 -17.814 16.082 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.842 -20.204 15.511 1.00 0.00 H new ATOM 198 N ILE A 12 -22.088 -14.315 13.786 1.00 0.00 N ATOM 199 CA ILE A 12 -22.012 -13.695 15.085 1.00 0.00 C ATOM 200 C ILE A 12 -23.242 -12.919 15.220 1.00 0.00 C ATOM 201 O ILE A 12 -23.644 -12.474 16.293 1.00 0.00 O ATOM 202 CB ILE A 12 -20.894 -12.696 15.281 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.147 -12.389 14.022 1.00 0.00 C ATOM 204 CG2 ILE A 12 -19.962 -13.172 16.398 1.00 0.00 C ATOM 205 CD1 ILE A 12 -20.803 -11.210 13.353 1.00 0.00 C ATOM 0 H ILE A 12 -21.584 -13.829 13.044 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.848 -14.499 15.802 1.00 0.00 H new ATOM 0 HB ILE A 12 -21.349 -11.751 15.579 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.104 -12.166 14.245 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.153 -13.253 13.358 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.159 -12.448 16.535 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -20.526 -13.268 17.326 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.537 -14.139 16.130 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.271 -10.972 12.432 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -21.840 -11.454 13.120 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -20.774 -10.350 14.022 1.00 0.00 H new ATOM 217 N LEU A 13 -23.853 -12.771 14.080 1.00 0.00 N ATOM 218 CA LEU A 13 -24.981 -11.984 13.940 1.00 0.00 C ATOM 219 C LEU A 13 -26.188 -12.865 13.931 1.00 0.00 C ATOM 220 O LEU A 13 -27.322 -12.407 13.817 1.00 0.00 O ATOM 221 CB LEU A 13 -24.764 -11.217 12.671 1.00 0.00 C ATOM 222 CG LEU A 13 -24.453 -9.737 12.950 1.00 0.00 C ATOM 223 CD1 LEU A 13 -23.276 -9.600 13.941 1.00 0.00 C ATOM 224 CD2 LEU A 13 -24.169 -8.966 11.651 1.00 0.00 C ATOM 0 H LEU A 13 -23.549 -13.219 13.215 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.147 -11.281 14.756 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -23.942 -11.663 12.112 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -25.653 -11.291 12.044 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.338 -9.295 13.408 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -23.074 -8.544 14.123 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -23.533 -10.088 14.881 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -22.388 -10.071 13.519 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -23.953 -7.924 11.886 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -23.311 -9.409 11.145 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.041 -9.018 10.999 1.00 0.00 H new ATOM 236 N GLN A 14 -25.932 -14.177 14.072 1.00 0.00 N ATOM 237 CA GLN A 14 -26.981 -15.150 14.153 1.00 0.00 C ATOM 238 C GLN A 14 -26.390 -16.229 14.974 1.00 0.00 C ATOM 239 O GLN A 14 -26.542 -17.422 14.715 1.00 0.00 O ATOM 240 CB GLN A 14 -27.445 -15.727 12.804 1.00 0.00 C ATOM 241 CG GLN A 14 -28.137 -14.676 11.930 1.00 0.00 C ATOM 242 CD GLN A 14 -28.621 -15.342 10.647 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.108 -16.466 10.662 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.495 -14.623 9.504 1.00 0.00 N ATOM 0 H GLN A 14 -24.992 -14.568 14.130 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.880 -14.689 14.562 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.586 -16.132 12.270 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.130 -16.556 12.982 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.977 -14.234 12.466 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.446 -13.866 11.697 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.084 -13.690 9.531 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -28.811 -15.015 8.617 1.00 0.00 H new ATOM 253 N ARG A 15 -25.696 -15.776 16.022 1.00 0.00 N ATOM 254 CA ARG A 15 -24.999 -16.656 16.896 1.00 0.00 C ATOM 255 C ARG A 15 -25.933 -17.089 17.981 1.00 0.00 C ATOM 256 O ARG A 15 -26.096 -16.419 18.999 1.00 0.00 O ATOM 257 CB ARG A 15 -23.777 -15.964 17.508 1.00 0.00 C ATOM 258 CG ARG A 15 -22.483 -16.749 17.263 1.00 0.00 C ATOM 259 CD ARG A 15 -21.303 -16.142 18.012 1.00 0.00 C ATOM 260 NE ARG A 15 -21.217 -16.776 19.359 1.00 0.00 N ATOM 261 CZ ARG A 15 -20.217 -16.432 20.224 1.00 0.00 C ATOM 262 NH1 ARG A 15 -19.294 -15.493 19.867 1.00 0.00 N ATOM 263 NH2 ARG A 15 -20.148 -17.030 21.448 1.00 0.00 N ATOM 0 H ARG A 15 -25.616 -14.789 16.267 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.649 -17.520 16.331 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.679 -14.964 17.086 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -23.929 -15.844 18.581 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.620 -17.783 17.578 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.265 -16.767 16.195 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.379 -16.305 17.458 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -21.431 -15.064 18.109 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.910 -17.471 19.637 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -19.349 -15.046 18.952 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.549 -15.238 20.515 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -20.841 -17.730 21.713 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.404 -16.777 22.098 1.00 0.00 H new ATOM 277 N LYS A 16 -26.591 -18.242 17.752 1.00 0.00 N ATOM 278 CA LYS A 16 -27.498 -18.794 18.727 1.00 0.00 C ATOM 279 C LYS A 16 -26.698 -19.143 19.946 1.00 0.00 C ATOM 280 O LYS A 16 -27.155 -18.986 21.076 1.00 0.00 O ATOM 281 CB LYS A 16 -28.203 -20.067 18.229 1.00 0.00 C ATOM 282 CG LYS A 16 -29.180 -19.772 17.094 1.00 0.00 C ATOM 283 CD LYS A 16 -30.006 -20.996 16.687 1.00 0.00 C ATOM 284 CE LYS A 16 -29.170 -22.064 15.977 1.00 0.00 C ATOM 285 NZ LYS A 16 -30.033 -23.184 15.539 1.00 0.00 N ATOM 0 H LYS A 16 -26.499 -18.793 16.899 1.00 0.00 H new ATOM 0 HA LYS A 16 -28.270 -18.052 18.932 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -27.457 -20.785 17.888 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.738 -20.532 19.057 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.853 -18.971 17.399 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.625 -19.410 16.228 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.465 -21.431 17.575 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.817 -20.680 16.031 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -28.665 -21.627 15.116 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -28.395 -22.434 16.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -29.453 -23.902 15.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -30.496 -23.610 16.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -30.757 -22.828 14.883 1.00 0.00 H new ATOM 299 N LYS A 17 -25.469 -19.640 19.721 1.00 0.00 N ATOM 300 CA LYS A 17 -24.613 -20.010 20.823 1.00 0.00 C ATOM 301 C LYS A 17 -23.175 -19.667 20.418 1.00 0.00 C ATOM 302 O LYS A 17 -22.822 -19.899 19.229 1.00 0.00 O ATOM 303 CB LYS A 17 -24.659 -21.515 21.197 1.00 0.00 C ATOM 304 CG LYS A 17 -25.238 -22.413 20.094 1.00 0.00 C ATOM 305 CD LYS A 17 -26.737 -22.675 20.275 1.00 0.00 C ATOM 306 CE LYS A 17 -27.274 -23.699 19.273 1.00 0.00 C ATOM 307 NZ LYS A 17 -28.724 -23.909 19.480 1.00 0.00 N ATOM 308 OXT LYS A 17 -22.414 -19.172 21.295 1.00 0.00 O ATOM 0 H LYS A 17 -25.066 -19.787 18.796 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.964 -19.464 21.699 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -23.650 -21.852 21.433 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -25.255 -21.637 22.101 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -25.069 -21.946 19.124 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -24.705 -23.364 20.087 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -26.921 -23.031 21.289 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -27.283 -21.739 20.162 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -27.091 -23.353 18.256 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -26.743 -24.644 19.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -29.075 -24.606 18.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -28.890 -24.260 20.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -29.228 -23.009 19.348 1.00 0.00 H new