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= -0.0658 K(o=-0.066,f=-3.7!) USER MOD Single : A 14 GLN : amide:sc= -0.165 K(o=-0.16,f=-1.3!) 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 -21.672 -15.732 6.316 1.00 0.00 N ATOM 99 CA PHE A 7 -21.150 -16.626 7.290 1.00 0.00 C ATOM 100 C PHE A 7 -21.312 -15.853 8.536 1.00 0.00 C ATOM 101 O PHE A 7 -22.324 -15.916 9.204 1.00 0.00 O ATOM 102 CB PHE A 7 -19.624 -16.986 7.128 1.00 0.00 C ATOM 103 CG PHE A 7 -18.855 -17.005 8.437 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.432 -17.544 9.579 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.634 -16.378 8.547 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.804 -17.457 10.797 1.00 0.00 C ATOM 107 CE2 PHE A 7 -17.000 -16.301 9.774 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.589 -16.831 10.895 1.00 0.00 C ATOM 0 HA PHE A 7 -21.661 -17.587 7.231 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.540 -17.964 6.654 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.160 -16.265 6.455 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.389 -18.039 9.508 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.170 -15.945 7.673 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.267 -17.881 11.676 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.036 -15.821 9.851 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.096 -16.755 11.853 1.00 0.00 H new ATOM 118 N PHE A 8 -20.318 -15.002 8.765 1.00 0.00 N ATOM 119 CA PHE A 8 -20.199 -14.251 9.942 1.00 0.00 C ATOM 120 C PHE A 8 -21.275 -13.256 10.012 1.00 0.00 C ATOM 121 O PHE A 8 -21.942 -13.183 11.031 1.00 0.00 O ATOM 122 CB PHE A 8 -18.780 -13.650 10.024 1.00 0.00 C ATOM 123 CG PHE A 8 -18.564 -12.469 9.235 1.00 0.00 C ATOM 124 CD1 PHE A 8 -18.303 -11.290 9.850 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.649 -12.542 7.881 1.00 0.00 C ATOM 126 CE1 PHE A 8 -18.130 -10.181 9.131 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.471 -11.442 7.140 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.211 -10.241 7.763 1.00 0.00 C ATOM 0 H PHE A 8 -19.566 -14.833 8.097 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.319 -14.884 10.821 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.563 -13.415 11.066 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.063 -14.410 9.713 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -18.235 -11.249 10.927 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.860 -13.487 7.403 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -17.927 -9.241 9.623 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.531 -11.495 6.063 1.00 0.00 H new ATOM 0 HZ PHE A 8 -18.071 -9.347 7.174 1.00 0.00 H new ATOM 138 N ARG A 9 -21.615 -12.596 8.915 1.00 0.00 N ATOM 139 CA ARG A 9 -22.613 -11.575 9.014 1.00 0.00 C ATOM 140 C ARG A 9 -23.918 -12.150 9.481 1.00 0.00 C ATOM 141 O ARG A 9 -24.851 -11.404 9.773 1.00 0.00 O ATOM 142 CB ARG A 9 -22.863 -10.821 7.704 1.00 0.00 C ATOM 143 CG ARG A 9 -21.796 -9.780 7.402 1.00 0.00 C ATOM 144 CD ARG A 9 -20.962 -10.179 6.190 1.00 0.00 C ATOM 145 NE ARG A 9 -21.759 -9.915 4.953 1.00 0.00 N ATOM 146 CZ ARG A 9 -21.247 -10.210 3.720 1.00 0.00 C ATOM 147 NH1 ARG A 9 -19.995 -10.739 3.606 1.00 0.00 N ATOM 148 NH2 ARG A 9 -21.991 -9.968 2.603 1.00 0.00 N ATOM 0 H ARG A 9 -21.225 -12.749 7.985 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.217 -10.862 9.737 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.907 -11.536 6.883 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.836 -10.332 7.753 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.268 -8.814 7.220 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.147 -9.659 8.269 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -20.031 -9.612 6.168 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -20.692 -11.233 6.248 1.00 0.00 H new ATOM 0 HE ARG A 9 -22.693 -9.511 5.030 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -19.438 -10.916 4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.616 -10.958 2.685 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -22.925 -9.568 2.689 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -21.613 -10.187 1.681 1.00 0.00 H new ATOM 162 N GLN A 10 -24.043 -13.482 9.537 1.00 0.00 N ATOM 163 CA GLN A 10 -25.247 -14.029 10.050 1.00 0.00 C ATOM 164 C GLN A 10 -24.898 -15.229 10.864 1.00 0.00 C ATOM 165 O GLN A 10 -25.686 -16.159 11.023 1.00 0.00 O ATOM 166 CB GLN A 10 -26.274 -14.372 8.968 1.00 0.00 C ATOM 167 CG GLN A 10 -25.843 -15.482 7.981 1.00 0.00 C ATOM 168 CD GLN A 10 -25.232 -14.865 6.714 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.710 -13.751 6.737 1.00 0.00 O ATOM 170 NE2 GLN A 10 -25.320 -15.621 5.567 1.00 0.00 N ATOM 0 H GLN A 10 -23.339 -14.157 9.239 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.732 -13.272 10.666 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -27.201 -14.679 9.453 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.495 -13.468 8.400 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -25.117 -16.140 8.459 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -26.704 -16.096 7.715 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -25.762 -16.540 5.595 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.944 -15.262 4.690 1.00 0.00 H new ATOM 178 N PHE A 11 -23.672 -15.203 11.406 1.00 0.00 N ATOM 179 CA PHE A 11 -23.203 -16.250 12.252 1.00 0.00 C ATOM 180 C PHE A 11 -22.743 -15.597 13.495 1.00 0.00 C ATOM 181 O PHE A 11 -23.182 -15.943 14.571 1.00 0.00 O ATOM 182 CB PHE A 11 -22.044 -17.050 11.665 1.00 0.00 C ATOM 183 CG PHE A 11 -21.511 -18.069 12.580 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.800 -19.390 12.384 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.734 -17.682 13.644 1.00 0.00 C ATOM 186 CE1 PHE A 11 -21.314 -20.338 13.249 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.241 -18.626 14.511 1.00 0.00 C ATOM 188 CZ PHE A 11 -20.531 -19.956 14.314 1.00 0.00 C ATOM 0 H PHE A 11 -23.000 -14.450 11.257 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.014 -16.963 12.402 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.376 -17.535 10.747 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.242 -16.365 11.391 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -22.412 -19.689 11.546 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.511 -16.637 13.799 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -21.546 -21.381 13.094 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.626 -18.325 15.346 1.00 0.00 H new ATOM 0 HZ PHE A 11 -20.144 -20.700 14.995 1.00 0.00 H new ATOM 198 N ILE A 12 -21.859 -14.593 13.359 1.00 0.00 N ATOM 199 CA ILE A 12 -21.350 -13.903 14.522 1.00 0.00 C ATOM 200 C ILE A 12 -22.382 -12.945 14.897 1.00 0.00 C ATOM 201 O ILE A 12 -22.473 -12.449 16.018 1.00 0.00 O ATOM 202 CB ILE A 12 -20.111 -13.054 14.314 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.698 -12.942 12.883 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.975 -13.579 15.196 1.00 0.00 C ATOM 205 CD1 ILE A 12 -20.315 -11.700 12.278 1.00 0.00 C ATOM 0 H ILE A 12 -21.497 -14.257 12.466 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.094 -14.681 15.242 1.00 0.00 H new ATOM 0 HB ILE A 12 -20.359 -12.036 14.615 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.612 -12.895 12.809 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.017 -13.826 12.331 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -18.085 -12.968 15.045 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.275 -13.531 16.243 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.755 -14.613 14.929 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.015 -11.616 11.234 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -21.401 -11.767 12.339 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.974 -10.821 12.825 1.00 0.00 H new ATOM 217 N LEU A 13 -23.181 -12.694 13.907 1.00 0.00 N ATOM 218 CA LEU A 13 -24.166 -11.733 13.979 1.00 0.00 C ATOM 219 C LEU A 13 -25.462 -12.397 14.324 1.00 0.00 C ATOM 220 O LEU A 13 -26.517 -11.769 14.378 1.00 0.00 O ATOM 221 CB LEU A 13 -24.134 -11.058 12.637 1.00 0.00 C ATOM 222 CG LEU A 13 -23.450 -9.672 12.705 1.00 0.00 C ATOM 223 CD1 LEU A 13 -22.304 -9.658 13.747 1.00 0.00 C ATOM 224 CD2 LEU A 13 -22.927 -9.235 11.327 1.00 0.00 C ATOM 0 H LEU A 13 -23.141 -13.182 13.012 1.00 0.00 H new ATOM 0 HA LEU A 13 -24.025 -10.981 14.756 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -23.603 -11.690 11.925 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -25.152 -10.943 12.264 1.00 0.00 H new ATOM 0 HG LEU A 13 -24.208 -8.956 13.023 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -21.845 -8.670 13.769 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -22.705 -9.894 14.733 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -21.554 -10.400 13.473 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -22.453 -8.257 11.411 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -22.199 -9.962 10.967 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -23.758 -9.176 10.624 1.00 0.00 H new ATOM 236 N GLN A 14 -25.369 -13.715 14.588 1.00 0.00 N ATOM 237 CA GLN A 14 -26.499 -14.485 15.005 1.00 0.00 C ATOM 238 C GLN A 14 -25.906 -15.596 15.792 1.00 0.00 C ATOM 239 O GLN A 14 -26.340 -16.747 15.748 1.00 0.00 O ATOM 240 CB GLN A 14 -27.348 -15.065 13.858 1.00 0.00 C ATOM 241 CG GLN A 14 -28.055 -13.969 13.052 1.00 0.00 C ATOM 242 CD GLN A 14 -28.947 -14.619 12.001 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.404 -15.746 12.164 1.00 0.00 O ATOM 244 NE2 GLN A 14 -29.212 -13.885 10.893 1.00 0.00 N ATOM 0 H GLN A 14 -24.503 -14.249 14.511 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.192 -13.849 15.555 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.710 -15.648 13.194 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.091 -15.749 14.268 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.651 -13.341 13.714 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.321 -13.321 12.573 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.814 -12.951 10.793 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.810 -14.266 10.160 1.00 0.00 H new ATOM 253 N ARG A 15 -24.873 -15.221 16.560 1.00 0.00 N ATOM 254 CA ARG A 15 -24.137 -16.156 17.349 1.00 0.00 C ATOM 255 C ARG A 15 -24.817 -16.283 18.675 1.00 0.00 C ATOM 256 O ARG A 15 -24.515 -15.565 19.626 1.00 0.00 O ATOM 257 CB ARG A 15 -22.691 -15.682 17.555 1.00 0.00 C ATOM 258 CG ARG A 15 -21.654 -16.700 17.048 1.00 0.00 C ATOM 259 CD ARG A 15 -20.228 -16.260 17.364 1.00 0.00 C ATOM 260 NE ARG A 15 -19.837 -16.799 18.702 1.00 0.00 N ATOM 261 CZ ARG A 15 -18.568 -16.613 19.178 1.00 0.00 C ATOM 262 NH1 ARG A 15 -17.651 -15.933 18.429 1.00 0.00 N ATOM 263 NH2 ARG A 15 -18.223 -17.106 20.404 1.00 0.00 N ATOM 0 H ARG A 15 -24.543 -14.259 16.636 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.106 -17.118 16.837 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.547 -14.734 17.037 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.522 -15.495 18.615 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -21.844 -17.671 17.505 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -21.765 -16.827 15.971 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -19.544 -16.623 16.597 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.161 -15.172 17.362 1.00 0.00 H new ATOM 0 HE ARG A 15 -20.520 -17.308 19.263 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.912 -15.564 17.515 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -16.705 -15.794 18.784 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -18.911 -17.612 20.962 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.278 -16.969 20.761 1.00 0.00 H new ATOM 277 N LYS A 16 -25.778 -17.222 18.758 1.00 0.00 N ATOM 278 CA LYS A 16 -26.487 -17.434 19.991 1.00 0.00 C ATOM 279 C LYS A 16 -25.748 -18.492 20.746 1.00 0.00 C ATOM 280 O LYS A 16 -26.093 -18.816 21.880 1.00 0.00 O ATOM 281 CB LYS A 16 -27.929 -17.914 19.772 1.00 0.00 C ATOM 282 CG LYS A 16 -28.730 -16.926 18.928 1.00 0.00 C ATOM 283 CD LYS A 16 -30.163 -17.395 18.659 1.00 0.00 C ATOM 284 CE LYS A 16 -31.039 -17.357 19.912 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.425 -17.750 19.579 1.00 0.00 N ATOM 0 H LYS A 16 -26.063 -17.827 17.988 1.00 0.00 H new ATOM 0 HA LYS A 16 -26.539 -16.487 20.528 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -27.918 -18.887 19.281 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.418 -18.049 20.737 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -28.758 -15.962 19.436 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.220 -16.771 17.977 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.609 -16.765 17.889 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.141 -18.412 18.266 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -30.634 -18.030 20.668 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -31.030 -16.355 20.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -33.010 -17.720 20.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -32.812 -17.092 18.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -32.429 -18.715 19.191 1.00 0.00 H new ATOM 299 N LYS A 17 -24.711 -19.068 20.100 1.00 0.00 N ATOM 300 CA LYS A 17 -23.907 -20.088 20.735 1.00 0.00 C ATOM 301 C LYS A 17 -24.802 -21.302 21.034 1.00 0.00 C ATOM 302 O LYS A 17 -25.548 -21.730 20.108 1.00 0.00 O ATOM 303 CB LYS A 17 -23.259 -19.602 22.051 1.00 0.00 C ATOM 304 CG LYS A 17 -22.432 -18.327 21.856 1.00 0.00 C ATOM 305 CD LYS A 17 -22.429 -17.436 23.100 1.00 0.00 C ATOM 306 CE LYS A 17 -21.764 -18.105 24.305 1.00 0.00 C ATOM 307 NZ LYS A 17 -21.751 -17.180 25.458 1.00 0.00 N ATOM 308 OXT LYS A 17 -24.742 -21.823 22.182 1.00 0.00 O ATOM 0 H LYS A 17 -24.427 -18.834 19.148 1.00 0.00 H new ATOM 0 HA LYS A 17 -23.098 -20.347 20.052 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.038 -19.417 22.790 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -22.620 -20.389 22.451 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -21.407 -18.598 21.604 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -22.830 -17.765 21.011 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -21.909 -16.505 22.874 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -23.455 -17.173 23.356 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -22.301 -19.017 24.567 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -20.745 -18.397 24.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -21.297 -17.644 26.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -21.219 -16.322 25.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -22.727 -16.922 25.707 1.00 0.00 H new