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= -0.955 K(o=-0.95,f=-1.5) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -109:sc= 0.814 (180deg=-0.00261) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -21.330 -15.818 6.230 1.00 0.00 N ATOM 99 CA PHE A 7 -21.072 -16.831 7.198 1.00 0.00 C ATOM 100 C PHE A 7 -21.103 -16.090 8.478 1.00 0.00 C ATOM 101 O PHE A 7 -22.131 -15.939 9.102 1.00 0.00 O ATOM 102 CB PHE A 7 -19.663 -17.533 7.077 1.00 0.00 C ATOM 103 CG PHE A 7 -18.987 -17.802 8.416 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.732 -18.213 9.515 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.656 -17.489 8.601 1.00 0.00 C ATOM 106 CE1 PHE A 7 -19.159 -18.318 10.758 1.00 0.00 C ATOM 107 CE2 PHE A 7 -17.078 -17.620 9.849 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.829 -18.032 10.922 1.00 0.00 C ATOM 0 HA PHE A 7 -21.797 -17.637 7.083 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.784 -18.477 6.546 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.008 -16.908 6.470 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.777 -18.453 9.389 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.064 -17.140 7.768 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.755 -18.625 11.605 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.030 -17.397 9.981 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.371 -18.131 11.895 1.00 0.00 H new ATOM 118 N PHE A 8 -19.949 -15.509 8.794 1.00 0.00 N ATOM 119 CA PHE A 8 -19.715 -14.873 10.024 1.00 0.00 C ATOM 120 C PHE A 8 -20.561 -13.670 10.170 1.00 0.00 C ATOM 121 O PHE A 8 -21.275 -13.590 11.153 1.00 0.00 O ATOM 122 CB PHE A 8 -18.207 -14.591 10.180 1.00 0.00 C ATOM 123 CG PHE A 8 -17.751 -13.436 9.457 1.00 0.00 C ATOM 124 CD1 PHE A 8 -17.326 -12.349 10.139 1.00 0.00 C ATOM 125 CD2 PHE A 8 -17.810 -13.428 8.099 1.00 0.00 C ATOM 126 CE1 PHE A 8 -16.964 -11.249 9.487 1.00 0.00 C ATOM 127 CE2 PHE A 8 -17.439 -12.337 7.420 1.00 0.00 C ATOM 128 CZ PHE A 8 -17.013 -11.226 8.113 1.00 0.00 C ATOM 0 H PHE A 8 -19.148 -15.484 8.163 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.004 -15.532 10.843 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -17.980 -14.458 11.238 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.648 -15.463 9.841 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -17.280 -12.375 11.218 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.156 -14.303 7.568 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.633 -10.378 10.033 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.473 -12.328 6.341 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.717 -10.336 7.577 1.00 0.00 H new ATOM 138 N ARG A 9 -20.641 -12.768 9.190 1.00 0.00 N ATOM 139 CA ARG A 9 -21.422 -11.580 9.431 1.00 0.00 C ATOM 140 C ARG A 9 -22.873 -11.925 9.654 1.00 0.00 C ATOM 141 O ARG A 9 -23.692 -11.040 9.885 1.00 0.00 O ATOM 142 CB ARG A 9 -21.333 -10.503 8.331 1.00 0.00 C ATOM 143 CG ARG A 9 -21.416 -11.076 6.920 1.00 0.00 C ATOM 144 CD ARG A 9 -20.036 -11.302 6.321 1.00 0.00 C ATOM 145 NE ARG A 9 -20.097 -11.054 4.848 1.00 0.00 N ATOM 146 CZ ARG A 9 -19.921 -9.795 4.341 1.00 0.00 C ATOM 147 NH1 ARG A 9 -19.705 -8.739 5.178 1.00 0.00 N ATOM 148 NH2 ARG A 9 -19.966 -9.597 2.991 1.00 0.00 N ATOM 0 H ARG A 9 -20.197 -12.838 8.274 1.00 0.00 H new ATOM 0 HA ARG A 9 -20.978 -11.147 10.327 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.139 -9.782 8.471 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -20.395 -9.958 8.440 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.962 -12.019 6.942 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.982 -10.395 6.284 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -19.310 -10.634 6.785 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.703 -12.321 6.518 1.00 0.00 H new ATOM 0 HE ARG A 9 -20.272 -11.833 4.213 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -19.674 -8.886 6.187 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.574 -7.803 4.795 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -20.130 -10.385 2.365 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.835 -8.661 2.608 1.00 0.00 H new ATOM 162 N GLN A 10 -23.243 -13.212 9.571 1.00 0.00 N ATOM 163 CA GLN A 10 -24.592 -13.574 9.856 1.00 0.00 C ATOM 164 C GLN A 10 -24.566 -14.837 10.641 1.00 0.00 C ATOM 165 O GLN A 10 -25.543 -15.578 10.710 1.00 0.00 O ATOM 166 CB GLN A 10 -25.436 -13.787 8.600 1.00 0.00 C ATOM 167 CG GLN A 10 -25.479 -12.537 7.715 1.00 0.00 C ATOM 168 CD GLN A 10 -24.779 -12.779 6.368 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.110 -11.888 5.854 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.961 -13.990 5.757 1.00 0.00 N ATOM 0 H GLN A 10 -22.627 -13.983 9.314 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.051 -12.754 10.408 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -25.030 -14.621 8.028 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.451 -14.062 8.888 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -26.515 -12.248 7.541 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -24.999 -11.706 8.232 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -25.523 -14.711 6.210 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.535 -14.172 4.848 1.00 0.00 H new ATOM 178 N PHE A 11 -23.412 -15.097 11.245 1.00 0.00 N ATOM 179 CA PHE A 11 -23.242 -16.264 12.054 1.00 0.00 C ATOM 180 C PHE A 11 -22.736 -15.809 13.361 1.00 0.00 C ATOM 181 O PHE A 11 -23.327 -16.088 14.381 1.00 0.00 O ATOM 182 CB PHE A 11 -22.250 -17.272 11.486 1.00 0.00 C ATOM 183 CG PHE A 11 -22.047 -18.447 12.349 1.00 0.00 C ATOM 184 CD1 PHE A 11 -22.625 -19.644 12.032 1.00 0.00 C ATOM 185 CD2 PHE A 11 -21.286 -18.328 13.487 1.00 0.00 C ATOM 186 CE1 PHE A 11 -22.444 -20.733 12.846 1.00 0.00 C ATOM 187 CE2 PHE A 11 -21.099 -19.416 14.305 1.00 0.00 C ATOM 188 CZ PHE A 11 -21.680 -20.621 13.984 1.00 0.00 C ATOM 0 H PHE A 11 -22.586 -14.503 11.180 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.204 -16.773 12.110 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.602 -17.605 10.509 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.292 -16.777 11.328 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -23.226 -19.733 11.139 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.835 -17.379 13.738 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -22.901 -21.678 12.593 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.498 -19.325 15.197 1.00 0.00 H new ATOM 0 HZ PHE A 11 -21.536 -21.478 14.625 1.00 0.00 H new ATOM 198 N ILE A 12 -21.631 -15.047 13.348 1.00 0.00 N ATOM 199 CA ILE A 12 -21.062 -14.580 14.590 1.00 0.00 C ATOM 200 C ILE A 12 -21.851 -13.411 14.969 1.00 0.00 C ATOM 201 O ILE A 12 -21.816 -12.908 16.090 1.00 0.00 O ATOM 202 CB ILE A 12 -19.633 -14.082 14.523 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.102 -13.983 13.127 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.742 -14.952 15.416 1.00 0.00 C ATOM 205 CD1 ILE A 12 -19.412 -12.609 12.589 1.00 0.00 C ATOM 0 H ILE A 12 -21.135 -14.755 12.506 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.071 -15.431 15.271 1.00 0.00 H new ATOM 0 HB ILE A 12 -19.624 -13.059 14.900 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.026 -14.158 13.118 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -19.555 -14.747 12.495 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.714 -14.592 15.366 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.096 -14.898 16.446 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.781 -15.986 15.072 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -19.031 -12.522 11.572 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -20.491 -12.454 12.587 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -18.939 -11.856 13.219 1.00 0.00 H new ATOM 217 N LEU A 13 -22.597 -12.986 13.991 1.00 0.00 N ATOM 218 CA LEU A 13 -23.348 -11.829 14.077 1.00 0.00 C ATOM 219 C LEU A 13 -24.777 -12.196 14.312 1.00 0.00 C ATOM 220 O LEU A 13 -25.655 -11.341 14.418 1.00 0.00 O ATOM 221 CB LEU A 13 -23.100 -11.112 12.785 1.00 0.00 C ATOM 222 CG LEU A 13 -22.199 -9.879 12.976 1.00 0.00 C ATOM 223 CD1 LEU A 13 -20.909 -10.250 13.740 1.00 0.00 C ATOM 224 CD2 LEU A 13 -21.865 -9.213 11.632 1.00 0.00 C ATOM 0 H LEU A 13 -22.682 -13.470 13.097 1.00 0.00 H new ATOM 0 HA LEU A 13 -23.080 -11.175 14.907 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -22.635 -11.795 12.074 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -24.052 -10.803 12.353 1.00 0.00 H new ATOM 0 HG LEU A 13 -22.754 -9.157 13.575 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.290 -9.361 13.862 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -21.169 -10.648 14.721 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.357 -11.003 13.177 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -21.227 -8.346 11.804 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -21.344 -9.925 10.992 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -22.787 -8.895 11.145 1.00 0.00 H new ATOM 236 N GLN A 14 -25.015 -13.514 14.412 1.00 0.00 N ATOM 237 CA GLN A 14 -26.319 -14.027 14.706 1.00 0.00 C ATOM 238 C GLN A 14 -26.040 -15.281 15.441 1.00 0.00 C ATOM 239 O GLN A 14 -26.693 -16.310 15.275 1.00 0.00 O ATOM 240 CB GLN A 14 -27.191 -14.336 13.473 1.00 0.00 C ATOM 241 CG GLN A 14 -27.557 -13.071 12.690 1.00 0.00 C ATOM 242 CD GLN A 14 -28.442 -13.456 11.511 1.00 0.00 C ATOM 243 OE1 GLN A 14 -28.692 -14.630 11.258 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.936 -12.437 10.765 1.00 0.00 N ATOM 0 H GLN A 14 -24.300 -14.231 14.289 1.00 0.00 H new ATOM 0 HA GLN A 14 -26.895 -13.282 15.255 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.659 -15.025 12.818 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.103 -14.840 13.793 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.078 -12.365 13.337 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -26.654 -12.573 12.336 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.707 -11.472 11.004 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.536 -12.635 9.964 1.00 0.00 H new ATOM 253 N ARG A 15 -25.028 -15.172 16.307 1.00 0.00 N ATOM 254 CA ARG A 15 -24.565 -16.282 17.066 1.00 0.00 C ATOM 255 C ARG A 15 -25.335 -16.339 18.346 1.00 0.00 C ATOM 256 O ARG A 15 -24.989 -15.697 19.336 1.00 0.00 O ATOM 257 CB ARG A 15 -23.069 -16.150 17.369 1.00 0.00 C ATOM 258 CG ARG A 15 -22.270 -17.365 16.887 1.00 0.00 C ATOM 259 CD ARG A 15 -20.820 -17.311 17.356 1.00 0.00 C ATOM 260 NE ARG A 15 -20.722 -18.001 18.676 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.519 -18.121 19.309 1.00 0.00 C ATOM 262 NH1 ARG A 15 -18.392 -17.597 18.744 1.00 0.00 N ATOM 263 NH2 ARG A 15 -19.447 -18.765 20.509 1.00 0.00 N ATOM 0 H ARG A 15 -24.524 -14.303 16.484 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.715 -17.196 16.492 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.682 -15.250 16.891 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.927 -16.027 18.443 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.738 -18.278 17.256 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.299 -17.410 15.798 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.168 -17.793 16.627 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.489 -16.276 17.444 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.562 -18.386 19.109 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.448 -17.115 17.847 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.494 -17.688 19.219 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -20.290 -19.155 20.930 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.550 -18.857 20.985 1.00 0.00 H new ATOM 277 N LYS A 16 -26.434 -17.116 18.330 1.00 0.00 N ATOM 278 CA LYS A 16 -27.245 -17.286 19.509 1.00 0.00 C ATOM 279 C LYS A 16 -26.411 -17.979 20.537 1.00 0.00 C ATOM 280 O LYS A 16 -26.491 -17.683 21.730 1.00 0.00 O ATOM 281 CB LYS A 16 -28.498 -18.146 19.259 1.00 0.00 C ATOM 282 CG LYS A 16 -29.500 -17.447 18.345 1.00 0.00 C ATOM 283 CD LYS A 16 -30.755 -18.287 18.094 1.00 0.00 C ATOM 284 CE LYS A 16 -31.760 -17.580 17.184 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.949 -18.434 16.968 1.00 0.00 N ATOM 0 H LYS A 16 -26.764 -17.625 17.510 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.580 -16.299 19.828 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -28.202 -19.096 18.813 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.976 -18.376 20.211 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.788 -16.494 18.789 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -29.021 -17.222 17.392 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.468 -19.237 17.644 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -31.231 -18.516 19.047 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -32.061 -16.632 17.631 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -31.293 -17.347 16.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -33.623 -17.941 16.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -32.658 -19.327 16.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -33.403 -18.635 17.882 1.00 0.00 H new ATOM 299 N LYS A 17 -25.579 -18.928 20.077 1.00 0.00 N ATOM 300 CA LYS A 17 -24.747 -19.673 20.986 1.00 0.00 C ATOM 301 C LYS A 17 -23.414 -19.943 20.278 1.00 0.00 C ATOM 302 O LYS A 17 -23.446 -20.278 19.062 1.00 0.00 O ATOM 303 CB LYS A 17 -25.368 -21.028 21.391 1.00 0.00 C ATOM 304 CG LYS A 17 -26.042 -20.976 22.765 1.00 0.00 C ATOM 305 CD LYS A 17 -27.524 -20.590 22.678 1.00 0.00 C ATOM 306 CE LYS A 17 -28.077 -20.077 24.008 1.00 0.00 C ATOM 307 NZ LYS A 17 -27.631 -18.686 24.247 1.00 0.00 N ATOM 308 OXT LYS A 17 -22.351 -19.818 20.947 1.00 0.00 O ATOM 0 H LYS A 17 -25.478 -19.182 19.094 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.626 -19.086 21.896 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -26.101 -21.327 20.641 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -24.591 -21.792 21.400 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -25.951 -21.949 23.248 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -25.519 -20.257 23.396 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -27.651 -19.822 21.915 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -28.103 -21.456 22.358 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -29.166 -20.120 23.998 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -27.740 -20.719 24.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -26.931 -18.673 25.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -27.200 -18.306 23.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -28.448 -18.100 24.513 1.00 0.00 H new