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= -2.62! C(o=-2.6!,f=-3.7!) USER MOD Single : A 14 GLN : amide:sc= -0.0146 K(o=-0.015,f=-0.76) 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 -22.233 -16.114 6.075 1.00 0.00 N ATOM 99 CA PHE A 7 -21.670 -16.880 7.150 1.00 0.00 C ATOM 100 C PHE A 7 -21.646 -16.022 8.373 1.00 0.00 C ATOM 101 O PHE A 7 -22.639 -15.848 9.046 1.00 0.00 O ATOM 102 CB PHE A 7 -20.206 -17.438 6.918 1.00 0.00 C ATOM 103 CG PHE A 7 -19.413 -17.620 8.203 1.00 0.00 C ATOM 104 CD1 PHE A 7 -20.041 -18.060 9.362 1.00 0.00 C ATOM 105 CD2 PHE A 7 -18.101 -17.210 8.280 1.00 0.00 C ATOM 106 CE1 PHE A 7 -19.368 -18.100 10.560 1.00 0.00 C ATOM 107 CE2 PHE A 7 -17.420 -17.272 9.481 1.00 0.00 C ATOM 108 CZ PHE A 7 -18.054 -17.716 10.617 1.00 0.00 C ATOM 0 HA PHE A 7 -22.308 -17.759 7.240 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.269 -18.396 6.401 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.666 -16.756 6.261 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -21.073 -18.375 9.321 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.602 -16.838 7.398 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.874 -18.433 11.454 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.384 -16.970 9.527 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.517 -17.762 11.553 1.00 0.00 H new ATOM 118 N PHE A 8 -20.483 -15.405 8.590 1.00 0.00 N ATOM 119 CA PHE A 8 -20.181 -14.713 9.781 1.00 0.00 C ATOM 120 C PHE A 8 -21.066 -13.558 10.013 1.00 0.00 C ATOM 121 O PHE A 8 -21.718 -13.542 11.040 1.00 0.00 O ATOM 122 CB PHE A 8 -18.687 -14.319 9.813 1.00 0.00 C ATOM 123 CG PHE A 8 -18.404 -13.133 9.055 1.00 0.00 C ATOM 124 CD1 PHE A 8 -18.035 -12.002 9.694 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.604 -13.142 7.713 1.00 0.00 C ATOM 126 CE1 PHE A 8 -17.866 -10.876 9.010 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.424 -12.026 6.997 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.057 -10.871 7.647 1.00 0.00 C ATOM 0 H PHE A 8 -19.726 -15.390 7.907 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.370 -15.395 10.610 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.380 -14.165 10.847 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.091 -15.144 9.423 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -17.877 -12.013 10.762 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.910 -14.053 7.221 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -17.580 -9.969 9.521 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.565 -12.032 5.926 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.918 -9.958 7.087 1.00 0.00 H new ATOM 138 N ARG A 9 -21.227 -12.611 9.085 1.00 0.00 N ATOM 139 CA ARG A 9 -22.028 -11.466 9.430 1.00 0.00 C ATOM 140 C ARG A 9 -23.484 -11.846 9.597 1.00 0.00 C ATOM 141 O ARG A 9 -24.370 -10.993 9.620 1.00 0.00 O ATOM 142 CB ARG A 9 -21.849 -10.247 8.493 1.00 0.00 C ATOM 143 CG ARG A 9 -22.616 -10.325 7.184 1.00 0.00 C ATOM 144 CD ARG A 9 -22.146 -11.473 6.305 1.00 0.00 C ATOM 145 NE ARG A 9 -22.046 -10.979 4.895 1.00 0.00 N ATOM 146 CZ ARG A 9 -23.170 -10.692 4.164 1.00 0.00 C ATOM 147 NH1 ARG A 9 -24.410 -10.798 4.725 1.00 0.00 N ATOM 148 NH2 ARG A 9 -23.044 -10.289 2.867 1.00 0.00 N ATOM 0 H ARG A 9 -20.833 -12.620 8.144 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.648 -11.126 10.394 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.161 -9.349 9.026 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -20.788 -10.133 8.269 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -23.679 -10.444 7.395 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.502 -9.386 6.643 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -21.179 -11.841 6.647 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -22.844 -12.308 6.366 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.127 -10.854 4.471 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -24.507 -11.093 5.697 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -25.240 -10.582 4.173 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -22.118 -10.203 2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -23.875 -10.074 2.317 1.00 0.00 H new ATOM 162 N GLN A 10 -23.768 -13.163 9.689 1.00 0.00 N ATOM 163 CA GLN A 10 -25.093 -13.601 9.977 1.00 0.00 C ATOM 164 C GLN A 10 -24.969 -14.854 10.790 1.00 0.00 C ATOM 165 O GLN A 10 -25.937 -15.585 10.989 1.00 0.00 O ATOM 166 CB GLN A 10 -25.971 -13.914 8.747 1.00 0.00 C ATOM 167 CG GLN A 10 -25.481 -13.268 7.433 1.00 0.00 C ATOM 168 CD GLN A 10 -24.899 -14.334 6.492 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.838 -15.519 6.818 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.477 -13.881 5.268 1.00 0.00 N ATOM 0 H GLN A 10 -23.086 -13.911 9.565 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.592 -12.779 10.490 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -26.014 -14.995 8.612 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.988 -13.577 8.946 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -26.308 -12.755 6.943 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -24.724 -12.515 7.652 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -24.546 -12.889 5.040 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.094 -14.536 4.586 1.00 0.00 H new ATOM 178 N PHE A 11 -23.750 -15.118 11.280 1.00 0.00 N ATOM 179 CA PHE A 11 -23.499 -16.277 12.080 1.00 0.00 C ATOM 180 C PHE A 11 -22.920 -15.804 13.351 1.00 0.00 C ATOM 181 O PHE A 11 -23.412 -16.128 14.414 1.00 0.00 O ATOM 182 CB PHE A 11 -22.510 -17.255 11.449 1.00 0.00 C ATOM 183 CG PHE A 11 -22.168 -18.391 12.329 1.00 0.00 C ATOM 184 CD1 PHE A 11 -22.731 -19.620 12.124 1.00 0.00 C ATOM 185 CD2 PHE A 11 -21.295 -18.200 13.373 1.00 0.00 C ATOM 186 CE1 PHE A 11 -22.422 -20.668 12.954 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.980 -19.247 14.206 1.00 0.00 C ATOM 188 CZ PHE A 11 -21.543 -20.483 13.997 1.00 0.00 C ATOM 0 H PHE A 11 -22.933 -14.528 11.123 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.441 -16.812 12.200 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.932 -17.639 10.520 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.597 -16.720 11.188 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -23.421 -19.766 11.306 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.856 -17.227 13.539 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -22.868 -21.638 12.789 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.291 -19.098 15.024 1.00 0.00 H new ATOM 0 HZ PHE A 11 -21.296 -21.307 14.650 1.00 0.00 H new ATOM 198 N ILE A 12 -21.865 -14.980 13.258 1.00 0.00 N ATOM 199 CA ILE A 12 -21.227 -14.482 14.450 1.00 0.00 C ATOM 200 C ILE A 12 -22.049 -13.354 14.886 1.00 0.00 C ATOM 201 O ILE A 12 -21.918 -12.807 15.979 1.00 0.00 O ATOM 202 CB ILE A 12 -19.831 -13.918 14.274 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.431 -13.762 12.838 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.826 -14.765 15.062 1.00 0.00 C ATOM 205 CD1 ILE A 12 -19.865 -12.401 12.357 1.00 0.00 C ATOM 0 H ILE A 12 -21.454 -14.659 12.381 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.138 -15.327 15.133 1.00 0.00 H new ATOM 0 HB ILE A 12 -19.833 -12.906 14.678 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.352 -13.873 12.733 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -19.892 -14.541 12.231 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.824 -14.355 14.932 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.089 -14.752 16.120 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.849 -15.791 14.695 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -19.579 -12.276 11.313 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -20.947 -12.310 12.450 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.383 -11.631 12.960 1.00 0.00 H new ATOM 217 N LEU A 13 -22.934 -13.016 13.990 1.00 0.00 N ATOM 218 CA LEU A 13 -23.755 -11.913 14.134 1.00 0.00 C ATOM 219 C LEU A 13 -25.130 -12.376 14.487 1.00 0.00 C ATOM 220 O LEU A 13 -26.054 -11.584 14.665 1.00 0.00 O ATOM 221 CB LEU A 13 -23.669 -11.194 12.820 1.00 0.00 C ATOM 222 CG LEU A 13 -22.879 -9.884 12.947 1.00 0.00 C ATOM 223 CD1 LEU A 13 -21.474 -10.148 13.530 1.00 0.00 C ATOM 224 CD2 LEU A 13 -22.786 -9.158 11.599 1.00 0.00 C ATOM 0 H LEU A 13 -23.085 -13.535 13.125 1.00 0.00 H new ATOM 0 HA LEU A 13 -23.464 -11.235 14.936 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -23.191 -11.838 12.082 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -24.673 -10.981 12.454 1.00 0.00 H new ATOM 0 HG LEU A 13 -23.417 -9.233 13.636 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.931 -9.206 13.612 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -21.569 -10.599 14.518 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.929 -10.825 12.873 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -22.221 -8.234 11.722 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -22.282 -9.798 10.875 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -23.789 -8.925 11.241 1.00 0.00 H new ATOM 236 N GLN A 14 -25.268 -13.706 14.604 1.00 0.00 N ATOM 237 CA GLN A 14 -26.505 -14.305 15.007 1.00 0.00 C ATOM 238 C GLN A 14 -26.078 -15.517 15.739 1.00 0.00 C ATOM 239 O GLN A 14 -26.666 -16.595 15.649 1.00 0.00 O ATOM 240 CB GLN A 14 -27.446 -14.705 13.856 1.00 0.00 C ATOM 241 CG GLN A 14 -27.988 -13.486 13.103 1.00 0.00 C ATOM 242 CD GLN A 14 -28.946 -13.965 12.018 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.724 -14.891 12.222 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.899 -13.309 10.833 1.00 0.00 N ATOM 0 H GLN A 14 -24.519 -14.373 14.419 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.090 -13.590 15.585 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.912 -15.352 13.160 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.279 -15.284 14.254 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.502 -12.815 13.791 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.168 -12.921 12.660 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.238 -12.543 10.700 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.524 -13.581 10.074 1.00 0.00 H new ATOM 253 N ARG A 15 -25.007 -15.314 16.512 1.00 0.00 N ATOM 254 CA ARG A 15 -24.402 -16.364 17.251 1.00 0.00 C ATOM 255 C ARG A 15 -25.047 -16.432 18.599 1.00 0.00 C ATOM 256 O ARG A 15 -24.656 -15.736 19.535 1.00 0.00 O ATOM 257 CB ARG A 15 -22.901 -16.116 17.409 1.00 0.00 C ATOM 258 CG ARG A 15 -22.062 -17.285 16.886 1.00 0.00 C ATOM 259 CD ARG A 15 -20.587 -17.119 17.233 1.00 0.00 C ATOM 260 NE ARG A 15 -20.365 -17.625 18.619 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.138 -17.511 19.210 1.00 0.00 C ATOM 262 NH1 ARG A 15 -18.102 -16.936 18.533 1.00 0.00 N ATOM 263 NH2 ARG A 15 -18.953 -17.977 20.479 1.00 0.00 N ATOM 0 H ARG A 15 -24.554 -14.407 16.626 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.538 -17.306 16.719 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.627 -15.207 16.874 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.671 -15.949 18.461 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.433 -18.218 17.310 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.175 -17.359 15.804 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -19.967 -17.670 16.525 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.297 -16.071 17.162 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.134 -18.059 19.129 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.242 -16.590 17.584 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.187 -16.852 18.976 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.729 -18.408 20.982 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.039 -17.894 20.924 1.00 0.00 H new ATOM 277 N LYS A 16 -26.086 -17.281 18.709 1.00 0.00 N ATOM 278 CA LYS A 16 -26.772 -17.462 19.963 1.00 0.00 C ATOM 279 C LYS A 16 -25.802 -18.056 20.932 1.00 0.00 C ATOM 280 O LYS A 16 -25.782 -17.704 22.108 1.00 0.00 O ATOM 281 CB LYS A 16 -27.976 -18.416 19.861 1.00 0.00 C ATOM 282 CG LYS A 16 -29.111 -17.826 19.031 1.00 0.00 C ATOM 283 CD LYS A 16 -30.318 -18.765 18.934 1.00 0.00 C ATOM 284 CE LYS A 16 -31.459 -18.169 18.108 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.593 -19.116 18.042 1.00 0.00 N ATOM 0 H LYS A 16 -26.453 -17.841 17.939 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.147 -16.488 20.278 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -27.654 -19.358 19.416 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.341 -18.645 20.862 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.425 -16.880 19.472 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.746 -17.604 18.028 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.005 -19.709 18.487 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.680 -18.991 19.937 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -31.786 -17.229 18.552 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -31.108 -17.941 17.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -33.361 -18.699 17.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -32.279 -20.003 17.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -32.937 -19.313 19.003 1.00 0.00 H new ATOM 299 N LYS A 17 -24.959 -18.974 20.429 1.00 0.00 N ATOM 300 CA LYS A 17 -24.001 -19.634 21.282 1.00 0.00 C ATOM 301 C LYS A 17 -22.633 -19.539 20.597 1.00 0.00 C ATOM 302 O LYS A 17 -22.553 -19.881 19.386 1.00 0.00 O ATOM 303 CB LYS A 17 -24.328 -21.126 21.509 1.00 0.00 C ATOM 304 CG LYS A 17 -24.986 -21.388 22.868 1.00 0.00 C ATOM 305 CD LYS A 17 -26.429 -20.876 22.936 1.00 0.00 C ATOM 306 CE LYS A 17 -27.119 -21.245 24.251 1.00 0.00 C ATOM 307 NZ LYS A 17 -28.505 -20.731 24.266 1.00 0.00 N ATOM 308 OXT LYS A 17 -21.654 -19.130 21.280 1.00 0.00 O ATOM 0 H LYS A 17 -24.933 -19.261 19.451 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.019 -19.146 22.256 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.991 -21.473 20.716 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -23.411 -21.710 21.436 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -24.975 -22.459 23.072 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -24.398 -20.908 23.650 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -26.433 -19.792 22.819 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -26.997 -21.289 22.103 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -27.124 -22.328 24.375 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -26.561 -20.831 25.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -28.961 -20.989 25.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -28.492 -19.696 24.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -29.038 -21.146 23.475 1.00 0.00 H new