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= -0.354 K(o=-0.35,f=-2.9!) USER MOD Single : A 14 GLN : amide:sc= -0.0114 K(o=-0.011,f=-0.76) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0115) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -21.231 -15.276 6.586 1.00 0.00 N ATOM 99 CA PHE A 7 -20.569 -15.820 7.745 1.00 0.00 C ATOM 100 C PHE A 7 -21.067 -15.083 8.942 1.00 0.00 C ATOM 101 O PHE A 7 -22.128 -15.361 9.460 1.00 0.00 O ATOM 102 CB PHE A 7 -18.987 -15.744 7.739 1.00 0.00 C ATOM 103 CG PHE A 7 -18.365 -15.625 9.124 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.919 -16.302 10.204 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.319 -14.754 9.356 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.443 -16.113 11.479 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.839 -14.572 10.640 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.406 -15.244 11.697 1.00 0.00 C ATOM 0 HA PHE A 7 -20.807 -16.884 7.751 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -18.593 -16.635 7.251 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -18.677 -14.889 7.139 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.737 -16.988 10.038 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.875 -14.214 8.533 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.885 -16.648 12.307 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.013 -13.898 10.814 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.034 -15.087 12.699 1.00 0.00 H new ATOM 118 N PHE A 8 -20.303 -14.059 9.322 1.00 0.00 N ATOM 119 CA PHE A 8 -20.499 -13.351 10.522 1.00 0.00 C ATOM 120 C PHE A 8 -21.786 -12.641 10.534 1.00 0.00 C ATOM 121 O PHE A 8 -22.538 -12.842 11.471 1.00 0.00 O ATOM 122 CB PHE A 8 -19.282 -12.445 10.807 1.00 0.00 C ATOM 123 CG PHE A 8 -19.286 -11.194 10.100 1.00 0.00 C ATOM 124 CD1 PHE A 8 -19.416 -10.032 10.782 1.00 0.00 C ATOM 125 CD2 PHE A 8 -19.208 -11.199 8.750 1.00 0.00 C ATOM 126 CE1 PHE A 8 -19.475 -8.875 10.125 1.00 0.00 C ATOM 127 CE2 PHE A 8 -19.254 -10.050 8.071 1.00 0.00 C ATOM 128 CZ PHE A 8 -19.395 -8.870 8.754 1.00 0.00 C ATOM 0 H PHE A 8 -19.519 -13.714 8.768 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.564 -14.060 11.348 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -19.240 -12.242 11.877 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.373 -12.989 10.550 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -19.472 -10.043 11.860 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -19.108 -12.135 8.220 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -19.585 -7.947 10.667 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -19.181 -10.051 6.993 1.00 0.00 H new ATOM 0 HZ PHE A 8 -19.443 -7.936 8.214 1.00 0.00 H new ATOM 138 N ARG A 9 -22.170 -11.909 9.490 1.00 0.00 N ATOM 139 CA ARG A 9 -23.416 -11.190 9.596 1.00 0.00 C ATOM 140 C ARG A 9 -24.575 -12.146 9.732 1.00 0.00 C ATOM 141 O ARG A 9 -25.731 -11.731 9.747 1.00 0.00 O ATOM 142 CB ARG A 9 -23.708 -10.233 8.426 1.00 0.00 C ATOM 143 CG ARG A 9 -23.285 -10.802 7.075 1.00 0.00 C ATOM 144 CD ARG A 9 -22.002 -10.152 6.567 1.00 0.00 C ATOM 145 NE ARG A 9 -22.286 -9.512 5.246 1.00 0.00 N ATOM 146 CZ ARG A 9 -21.469 -8.531 4.753 1.00 0.00 C ATOM 147 NH1 ARG A 9 -20.377 -8.126 5.461 1.00 0.00 N ATOM 148 NH2 ARG A 9 -21.750 -7.959 3.547 1.00 0.00 N ATOM 0 H ARG A 9 -21.662 -11.806 8.611 1.00 0.00 H new ATOM 0 HA ARG A 9 -23.303 -10.576 10.490 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.775 -10.010 8.403 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.189 -9.290 8.596 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -23.138 -11.878 7.163 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -24.083 -10.648 6.349 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -21.646 -9.408 7.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -21.214 -10.898 6.465 1.00 0.00 H new ATOM 0 HE ARG A 9 -23.098 -9.810 4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -20.166 -8.554 6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.771 -7.394 5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -22.566 -8.263 3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -21.144 -7.227 3.176 1.00 0.00 H new ATOM 162 N GLN A 10 -24.309 -13.461 9.791 1.00 0.00 N ATOM 163 CA GLN A 10 -25.373 -14.378 10.002 1.00 0.00 C ATOM 164 C GLN A 10 -24.854 -15.470 10.876 1.00 0.00 C ATOM 165 O GLN A 10 -25.448 -16.540 10.984 1.00 0.00 O ATOM 166 CB GLN A 10 -25.922 -15.005 8.712 1.00 0.00 C ATOM 167 CG GLN A 10 -25.671 -14.149 7.450 1.00 0.00 C ATOM 168 CD GLN A 10 -24.569 -14.774 6.582 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.178 -15.928 6.767 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.060 -13.974 5.593 1.00 0.00 N ATOM 0 H GLN A 10 -23.383 -13.877 9.695 1.00 0.00 H new ATOM 0 HA GLN A 10 -26.198 -13.826 10.451 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -25.466 -15.985 8.572 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.994 -15.165 8.824 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -26.592 -14.064 6.873 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -25.383 -13.139 7.741 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -24.412 -13.024 5.474 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -23.329 -14.328 4.976 1.00 0.00 H new ATOM 178 N PHE A 11 -23.717 -15.203 11.519 1.00 0.00 N ATOM 179 CA PHE A 11 -23.124 -16.158 12.397 1.00 0.00 C ATOM 180 C PHE A 11 -22.998 -15.506 13.710 1.00 0.00 C ATOM 181 O PHE A 11 -23.468 -16.020 14.703 1.00 0.00 O ATOM 182 CB PHE A 11 -21.739 -16.622 11.955 1.00 0.00 C ATOM 183 CG PHE A 11 -21.098 -17.538 12.914 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.042 -18.880 12.658 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.543 -17.032 14.063 1.00 0.00 C ATOM 186 CE1 PHE A 11 -20.436 -19.728 13.551 1.00 0.00 C ATOM 187 CE2 PHE A 11 -19.934 -17.875 14.961 1.00 0.00 C ATOM 188 CZ PHE A 11 -19.882 -19.226 14.706 1.00 0.00 C ATOM 0 H PHE A 11 -23.203 -14.326 11.435 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.757 -17.045 12.411 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.821 -17.119 10.988 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.100 -15.751 11.813 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.476 -19.274 11.751 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.585 -15.971 14.261 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -20.394 -20.788 13.347 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.497 -17.478 15.865 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.407 -19.892 15.412 1.00 0.00 H new ATOM 198 N ILE A 12 -22.385 -14.314 13.732 1.00 0.00 N ATOM 199 CA ILE A 12 -22.204 -13.616 14.980 1.00 0.00 C ATOM 200 C ILE A 12 -23.468 -12.931 15.231 1.00 0.00 C ATOM 201 O ILE A 12 -23.775 -12.461 16.326 1.00 0.00 O ATOM 202 CB ILE A 12 -21.158 -12.524 14.986 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.599 -12.234 13.630 1.00 0.00 C ATOM 204 CG2 ILE A 12 -20.060 -12.862 15.998 1.00 0.00 C ATOM 205 CD1 ILE A 12 -21.425 -11.148 12.994 1.00 0.00 C ATOM 0 H ILE A 12 -22.018 -13.834 12.910 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.887 -14.363 15.708 1.00 0.00 H new ATOM 0 HB ILE A 12 -21.650 -11.601 15.294 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.558 -11.921 13.709 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.616 -13.133 13.013 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.309 -12.072 15.998 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -20.496 -12.948 16.993 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.592 -13.807 15.724 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -21.030 -10.924 12.003 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -22.459 -11.482 12.906 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -21.385 -10.251 13.612 1.00 0.00 H new ATOM 217 N LEU A 13 -24.222 -12.891 14.171 1.00 0.00 N ATOM 218 CA LEU A 13 -25.420 -12.201 14.138 1.00 0.00 C ATOM 219 C LEU A 13 -26.541 -13.170 14.327 1.00 0.00 C ATOM 220 O LEU A 13 -27.715 -12.807 14.328 1.00 0.00 O ATOM 221 CB LEU A 13 -25.426 -11.497 12.815 1.00 0.00 C ATOM 222 CG LEU A 13 -25.208 -9.982 12.980 1.00 0.00 C ATOM 223 CD1 LEU A 13 -23.932 -9.696 13.804 1.00 0.00 C ATOM 224 CD2 LEU A 13 -25.153 -9.271 11.620 1.00 0.00 C ATOM 0 H LEU A 13 -23.989 -13.360 13.296 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.541 -11.465 14.933 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.644 -11.911 12.178 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.376 -11.676 12.311 1.00 0.00 H new ATOM 0 HG LEU A 13 -26.063 -9.583 13.526 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -23.799 -8.619 13.907 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -24.029 -10.146 14.792 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -23.067 -10.121 13.295 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.998 -8.203 11.774 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -24.330 -9.676 11.031 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -26.092 -9.429 11.089 1.00 0.00 H new ATOM 236 N GLN A 14 -26.162 -14.447 14.507 1.00 0.00 N ATOM 237 CA GLN A 14 -27.109 -15.488 14.769 1.00 0.00 C ATOM 238 C GLN A 14 -26.338 -16.465 15.569 1.00 0.00 C ATOM 239 O GLN A 14 -26.428 -17.680 15.405 1.00 0.00 O ATOM 240 CB GLN A 14 -27.680 -16.185 13.520 1.00 0.00 C ATOM 241 CG GLN A 14 -28.563 -15.249 12.689 1.00 0.00 C ATOM 242 CD GLN A 14 -29.132 -16.028 11.510 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.510 -17.188 11.638 1.00 0.00 O ATOM 244 NE2 GLN A 14 -29.213 -15.370 10.327 1.00 0.00 N ATOM 0 H GLN A 14 -25.192 -14.762 14.471 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.988 -15.070 15.260 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.859 -16.551 12.903 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.262 -17.055 13.825 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -29.371 -14.849 13.302 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.981 -14.398 12.334 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.889 -14.405 10.257 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.598 -15.840 9.507 1.00 0.00 H new ATOM 253 N ARG A 15 -25.553 -15.894 16.488 1.00 0.00 N ATOM 254 CA ARG A 15 -24.687 -16.659 17.316 1.00 0.00 C ATOM 255 C ARG A 15 -25.437 -17.068 18.543 1.00 0.00 C ATOM 256 O ARG A 15 -25.502 -16.338 19.532 1.00 0.00 O ATOM 257 CB ARG A 15 -23.451 -15.844 17.711 1.00 0.00 C ATOM 258 CG ARG A 15 -22.144 -16.559 17.350 1.00 0.00 C ATOM 259 CD ARG A 15 -20.929 -15.827 17.904 1.00 0.00 C ATOM 260 NE ARG A 15 -20.657 -16.332 19.282 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.602 -15.849 20.003 1.00 0.00 C ATOM 262 NH1 ARG A 15 -18.785 -14.896 19.468 1.00 0.00 N ATOM 263 NH2 ARG A 15 -19.370 -16.323 21.260 1.00 0.00 N ATOM 0 H ARG A 15 -25.518 -14.889 16.659 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.351 -17.539 16.768 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.483 -14.875 17.212 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -23.473 -15.651 18.784 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.166 -17.576 17.741 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.059 -16.636 16.266 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.063 -15.992 17.263 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -21.111 -14.752 17.924 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.264 -17.044 19.689 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.961 -14.543 18.528 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.998 -14.537 20.009 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.983 -17.035 21.658 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.584 -15.966 21.803 1.00 0.00 H new ATOM 277 N LYS A 16 -26.047 -18.267 18.480 1.00 0.00 N ATOM 278 CA LYS A 16 -26.777 -18.794 19.605 1.00 0.00 C ATOM 279 C LYS A 16 -25.802 -19.003 20.726 1.00 0.00 C ATOM 280 O LYS A 16 -26.108 -18.737 21.887 1.00 0.00 O ATOM 281 CB LYS A 16 -27.472 -20.137 19.296 1.00 0.00 C ATOM 282 CG LYS A 16 -28.322 -20.650 20.464 1.00 0.00 C ATOM 283 CD LYS A 16 -29.031 -21.967 20.136 1.00 0.00 C ATOM 284 CE LYS A 16 -29.878 -22.480 21.302 1.00 0.00 C ATOM 285 NZ LYS A 16 -30.547 -23.746 20.933 1.00 0.00 N ATOM 0 H LYS A 16 -26.038 -18.872 17.659 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.559 -18.081 19.864 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -28.105 -20.019 18.417 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -26.717 -20.883 19.047 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -27.686 -20.791 21.338 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -29.064 -19.897 20.728 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -29.668 -21.826 19.263 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -28.289 -22.720 19.871 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -29.247 -22.636 22.177 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.623 -21.733 21.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -31.119 -24.083 21.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -31.163 -23.586 20.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -29.830 -24.461 20.694 1.00 0.00 H new ATOM 299 N LYS A 17 -24.585 -19.474 20.387 1.00 0.00 N ATOM 300 CA LYS A 17 -23.590 -19.729 21.400 1.00 0.00 C ATOM 301 C LYS A 17 -22.266 -19.134 20.906 1.00 0.00 C ATOM 302 O LYS A 17 -21.587 -18.442 21.713 1.00 0.00 O ATOM 303 CB LYS A 17 -23.375 -21.235 21.666 1.00 0.00 C ATOM 304 CG LYS A 17 -24.032 -21.704 22.967 1.00 0.00 C ATOM 305 CD LYS A 17 -25.564 -21.682 22.891 1.00 0.00 C ATOM 306 CE LYS A 17 -26.213 -22.778 23.738 1.00 0.00 C ATOM 307 NZ LYS A 17 -25.908 -22.573 25.171 1.00 0.00 N ATOM 308 OXT LYS A 17 -21.919 -19.372 19.716 1.00 0.00 O ATOM 0 H LYS A 17 -24.289 -19.677 19.432 1.00 0.00 H new ATOM 0 HA LYS A 17 -23.932 -19.280 22.332 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -23.779 -21.809 20.832 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -22.306 -21.444 21.708 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -23.697 -22.716 23.196 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -23.703 -21.066 23.787 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -25.926 -20.709 23.224 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -25.874 -21.800 21.853 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -27.292 -22.773 23.585 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -25.851 -23.755 23.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -26.424 -23.274 25.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -24.886 -22.685 25.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -26.199 -21.616 25.454 1.00 0.00 H new