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= -1.48 K(o=-1.5,f=-2.7!) USER MOD Single : A 14 GLN : amide:sc= -0.0712 K(o=-0.071,f=-0.87) 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 -22.323 -16.477 6.114 1.00 0.00 N ATOM 99 CA PHE A 7 -21.555 -17.028 7.210 1.00 0.00 C ATOM 100 C PHE A 7 -21.693 -16.136 8.403 1.00 0.00 C ATOM 101 O PHE A 7 -22.700 -16.134 9.085 1.00 0.00 O ATOM 102 CB PHE A 7 -20.016 -17.242 6.925 1.00 0.00 C ATOM 103 CG PHE A 7 -19.145 -17.228 8.176 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.640 -17.700 9.391 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.913 -16.614 8.161 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.915 -17.568 10.552 1.00 0.00 C ATOM 107 CE2 PHE A 7 -17.175 -16.504 9.326 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.676 -16.981 10.516 1.00 0.00 C ATOM 0 HA PHE A 7 -21.970 -18.022 7.376 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.881 -18.194 6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.671 -16.462 6.246 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.608 -18.177 9.421 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.521 -16.217 7.236 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.319 -17.925 11.488 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.200 -16.041 9.302 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.094 -16.893 11.421 1.00 0.00 H new ATOM 118 N PHE A 8 -20.665 -15.302 8.586 1.00 0.00 N ATOM 119 CA PHE A 8 -20.503 -14.501 9.722 1.00 0.00 C ATOM 120 C PHE A 8 -21.554 -13.488 9.826 1.00 0.00 C ATOM 121 O PHE A 8 -22.150 -13.378 10.885 1.00 0.00 O ATOM 122 CB PHE A 8 -19.071 -13.929 9.749 1.00 0.00 C ATOM 123 CG PHE A 8 -18.852 -12.747 8.958 1.00 0.00 C ATOM 124 CD1 PHE A 8 -18.511 -11.583 9.567 1.00 0.00 C ATOM 125 CD2 PHE A 8 -19.007 -12.804 7.613 1.00 0.00 C ATOM 126 CE1 PHE A 8 -18.332 -10.475 8.847 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.823 -11.704 6.872 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.485 -10.519 7.486 1.00 0.00 C ATOM 0 H PHE A 8 -19.917 -15.189 7.902 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.620 -15.109 10.619 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.810 -13.704 10.783 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.384 -14.704 9.408 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -18.384 -11.554 10.639 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -19.279 -13.736 7.139 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -18.068 -9.548 9.334 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.939 -11.746 5.799 1.00 0.00 H new ATOM 0 HZ PHE A 8 -18.341 -9.626 6.896 1.00 0.00 H new ATOM 138 N ARG A 9 -21.955 -12.842 8.744 1.00 0.00 N ATOM 139 CA ARG A 9 -22.937 -11.807 8.896 1.00 0.00 C ATOM 140 C ARG A 9 -24.223 -12.383 9.417 1.00 0.00 C ATOM 141 O ARG A 9 -25.174 -11.651 9.683 1.00 0.00 O ATOM 142 CB ARG A 9 -23.253 -11.052 7.603 1.00 0.00 C ATOM 143 CG ARG A 9 -22.211 -10.005 7.247 1.00 0.00 C ATOM 144 CD ARG A 9 -21.505 -10.381 5.955 1.00 0.00 C ATOM 145 NE ARG A 9 -20.618 -9.251 5.545 1.00 0.00 N ATOM 146 CZ ARG A 9 -19.912 -9.317 4.376 1.00 0.00 C ATOM 147 NH1 ARG A 9 -20.003 -10.423 3.585 1.00 0.00 N ATOM 148 NH2 ARG A 9 -19.114 -8.275 4.004 1.00 0.00 N ATOM 0 H ARG A 9 -21.627 -13.012 7.793 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.498 -11.097 9.597 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.334 -11.767 6.784 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -24.225 -10.568 7.701 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.687 -9.030 7.139 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.484 -9.917 8.054 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -20.919 -11.289 6.096 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -22.235 -10.591 5.173 1.00 0.00 H new ATOM 0 HE ARG A 9 -20.539 -8.426 6.140 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -20.598 -11.203 3.865 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.476 -10.471 2.713 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -19.045 -7.448 4.598 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.587 -8.322 3.132 1.00 0.00 H new ATOM 162 N GLN A 10 -24.305 -13.714 9.545 1.00 0.00 N ATOM 163 CA GLN A 10 -25.476 -14.281 10.099 1.00 0.00 C ATOM 164 C GLN A 10 -25.076 -15.453 10.932 1.00 0.00 C ATOM 165 O GLN A 10 -25.864 -16.363 11.187 1.00 0.00 O ATOM 166 CB GLN A 10 -26.486 -14.708 9.040 1.00 0.00 C ATOM 167 CG GLN A 10 -25.956 -15.796 8.083 1.00 0.00 C ATOM 168 CD GLN A 10 -25.370 -15.158 6.813 1.00 0.00 C ATOM 169 OE1 GLN A 10 -25.210 -13.943 6.715 1.00 0.00 O ATOM 170 NE2 GLN A 10 -25.021 -16.039 5.824 1.00 0.00 N ATOM 0 H GLN A 10 -23.580 -14.378 9.272 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.972 -13.521 10.703 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -27.384 -15.078 9.535 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.779 -13.835 8.457 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -25.191 -16.389 8.585 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -26.763 -16.478 7.815 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -25.174 -17.039 5.954 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.608 -15.695 4.957 1.00 0.00 H new ATOM 178 N PHE A 11 -23.814 -15.437 11.374 1.00 0.00 N ATOM 179 CA PHE A 11 -23.307 -16.469 12.214 1.00 0.00 C ATOM 180 C PHE A 11 -22.813 -15.791 13.423 1.00 0.00 C ATOM 181 O PHE A 11 -23.209 -16.124 14.517 1.00 0.00 O ATOM 182 CB PHE A 11 -22.166 -17.278 11.599 1.00 0.00 C ATOM 183 CG PHE A 11 -21.556 -18.234 12.539 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.837 -19.569 12.447 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.689 -17.777 13.501 1.00 0.00 C ATOM 186 CE1 PHE A 11 -21.262 -20.456 13.321 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.109 -18.661 14.379 1.00 0.00 C ATOM 188 CZ PHE A 11 -20.397 -20.003 14.291 1.00 0.00 C ATOM 0 H PHE A 11 -23.140 -14.706 11.149 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.104 -17.189 12.401 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.542 -17.821 10.732 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.398 -16.594 11.238 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -22.513 -19.926 11.684 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.463 -16.723 13.568 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -21.488 -21.510 13.248 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.428 -18.302 15.137 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.945 -20.700 14.982 1.00 0.00 H new ATOM 198 N ILE A 12 -21.959 -14.772 13.237 1.00 0.00 N ATOM 199 CA ILE A 12 -21.416 -14.061 14.367 1.00 0.00 C ATOM 200 C ILE A 12 -22.424 -13.084 14.750 1.00 0.00 C ATOM 201 O ILE A 12 -22.488 -12.577 15.868 1.00 0.00 O ATOM 202 CB ILE A 12 -20.175 -13.239 14.103 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.802 -13.173 12.656 1.00 0.00 C ATOM 204 CG2 ILE A 12 -19.023 -13.760 14.967 1.00 0.00 C ATOM 205 CD1 ILE A 12 -20.424 -11.939 12.037 1.00 0.00 C ATOM 0 H ILE A 12 -21.644 -14.439 12.326 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.154 -14.823 15.101 1.00 0.00 H new ATOM 0 HB ILE A 12 -20.397 -12.209 14.383 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.718 -13.141 12.549 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.147 -14.068 12.138 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -18.128 -13.167 14.776 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.293 -13.681 16.020 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.826 -14.803 14.720 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.155 -11.886 10.982 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -21.509 -11.991 12.133 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -20.057 -11.050 12.550 1.00 0.00 H new ATOM 217 N LEU A 13 -23.240 -12.828 13.774 1.00 0.00 N ATOM 218 CA LEU A 13 -24.214 -11.852 13.859 1.00 0.00 C ATOM 219 C LEU A 13 -25.498 -12.486 14.288 1.00 0.00 C ATOM 220 O LEU A 13 -26.531 -11.832 14.411 1.00 0.00 O ATOM 221 CB LEU A 13 -24.247 -11.224 12.498 1.00 0.00 C ATOM 222 CG LEU A 13 -23.577 -9.832 12.492 1.00 0.00 C ATOM 223 CD1 LEU A 13 -22.263 -9.830 13.313 1.00 0.00 C ATOM 224 CD2 LEU A 13 -23.317 -9.340 11.059 1.00 0.00 C ATOM 0 H LEU A 13 -23.224 -13.322 12.882 1.00 0.00 H new ATOM 0 HA LEU A 13 -24.023 -11.077 14.602 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -23.740 -11.874 11.785 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -25.281 -11.131 12.165 1.00 0.00 H new ATOM 0 HG LEU A 13 -24.273 -9.141 12.967 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -21.819 -8.835 13.287 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -22.479 -10.104 14.346 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -21.565 -10.550 12.885 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -22.845 -8.358 11.091 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -22.659 -10.042 10.547 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -24.262 -9.270 10.521 1.00 0.00 H new ATOM 236 N GLN A 14 -25.421 -13.805 14.545 1.00 0.00 N ATOM 237 CA GLN A 14 -26.541 -14.551 15.032 1.00 0.00 C ATOM 238 C GLN A 14 -25.918 -15.667 15.782 1.00 0.00 C ATOM 239 O GLN A 14 -26.340 -16.821 15.727 1.00 0.00 O ATOM 240 CB GLN A 14 -27.474 -15.117 13.947 1.00 0.00 C ATOM 241 CG GLN A 14 -28.210 -14.010 13.182 1.00 0.00 C ATOM 242 CD GLN A 14 -29.164 -14.649 12.182 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.778 -15.675 12.455 1.00 0.00 O ATOM 244 NE2 GLN A 14 -29.311 -14.017 10.992 1.00 0.00 N ATOM 0 H GLN A 14 -24.575 -14.359 14.414 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.189 -13.900 15.618 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.892 -15.716 13.246 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.202 -15.784 14.408 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.761 -13.375 13.876 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.495 -13.370 12.665 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.784 -13.165 10.798 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.948 -14.393 10.290 1.00 0.00 H new ATOM 253 N ARG A 15 -24.871 -15.290 16.526 1.00 0.00 N ATOM 254 CA ARG A 15 -24.105 -16.230 17.274 1.00 0.00 C ATOM 255 C ARG A 15 -24.737 -16.393 18.620 1.00 0.00 C ATOM 256 O ARG A 15 -24.475 -15.635 19.552 1.00 0.00 O ATOM 257 CB ARG A 15 -22.656 -15.755 17.440 1.00 0.00 C ATOM 258 CG ARG A 15 -21.637 -16.792 16.941 1.00 0.00 C ATOM 259 CD ARG A 15 -20.207 -16.385 17.272 1.00 0.00 C ATOM 260 NE ARG A 15 -19.842 -16.968 18.597 1.00 0.00 N ATOM 261 CZ ARG A 15 -18.591 -16.787 19.115 1.00 0.00 C ATOM 262 NH1 ARG A 15 -17.665 -16.053 18.430 1.00 0.00 N ATOM 263 NH2 ARG A 15 -18.271 -17.340 20.320 1.00 0.00 N ATOM 0 H ARG A 15 -24.552 -14.325 16.611 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.088 -17.180 16.741 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.518 -14.822 16.893 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.466 -15.540 18.491 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -21.853 -17.760 17.393 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -21.740 -16.913 15.863 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -19.524 -16.741 16.501 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.119 -15.299 17.299 1.00 0.00 H new ATOM 0 HE ARG A 15 -20.533 -17.506 19.120 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.907 -15.639 17.530 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -16.731 -15.919 18.819 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -18.965 -17.886 20.831 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.338 -17.207 20.710 1.00 0.00 H new ATOM 277 N LYS A 16 -25.622 -17.403 18.727 1.00 0.00 N ATOM 278 CA LYS A 16 -26.282 -17.691 19.976 1.00 0.00 C ATOM 279 C LYS A 16 -25.232 -18.107 20.960 1.00 0.00 C ATOM 280 O LYS A 16 -25.302 -17.782 22.144 1.00 0.00 O ATOM 281 CB LYS A 16 -27.305 -18.833 19.859 1.00 0.00 C ATOM 282 CG LYS A 16 -28.511 -18.440 19.010 1.00 0.00 C ATOM 283 CD LYS A 16 -29.609 -19.506 19.012 1.00 0.00 C ATOM 284 CE LYS A 16 -29.207 -20.771 18.251 1.00 0.00 C ATOM 285 NZ LYS A 16 -30.332 -21.731 18.225 1.00 0.00 N ATOM 0 H LYS A 16 -25.883 -18.019 17.957 1.00 0.00 H new ATOM 0 HA LYS A 16 -26.820 -16.796 20.287 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -26.823 -19.707 19.421 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -27.642 -19.121 20.855 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -28.921 -17.501 19.382 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.186 -18.262 17.985 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -29.853 -19.769 20.041 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.513 -19.091 18.566 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -28.915 -20.514 17.233 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -28.339 -21.229 18.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -30.047 -22.586 17.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -30.592 -21.988 19.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -31.149 -21.295 17.752 1.00 0.00 H new ATOM 299 N LYS A 17 -24.229 -18.854 20.469 1.00 0.00 N ATOM 300 CA LYS A 17 -23.170 -19.316 21.333 1.00 0.00 C ATOM 301 C LYS A 17 -21.899 -19.421 20.484 1.00 0.00 C ATOM 302 O LYS A 17 -22.011 -19.824 19.292 1.00 0.00 O ATOM 303 CB LYS A 17 -23.441 -20.701 21.972 1.00 0.00 C ATOM 304 CG LYS A 17 -24.397 -21.579 21.151 1.00 0.00 C ATOM 305 CD LYS A 17 -25.842 -21.511 21.655 1.00 0.00 C ATOM 306 CE LYS A 17 -26.081 -22.405 22.874 1.00 0.00 C ATOM 307 NZ LYS A 17 -27.500 -22.340 23.287 1.00 0.00 N ATOM 308 OXT LYS A 17 -20.801 -19.101 21.019 1.00 0.00 O ATOM 0 H LYS A 17 -24.144 -19.138 19.493 1.00 0.00 H new ATOM 0 HA LYS A 17 -23.082 -18.604 22.154 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -22.494 -21.226 22.096 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -23.858 -20.557 22.969 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -24.365 -21.266 20.107 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -24.053 -22.613 21.184 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -26.086 -20.480 21.911 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -26.517 -21.808 20.853 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -25.811 -23.434 22.638 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -25.441 -22.088 23.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -27.649 -22.951 24.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -27.746 -21.360 23.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -28.104 -22.664 22.505 1.00 0.00 H new