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= -0.862 K(o=-0.86,f=-1.7) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0947) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -21.242 -15.894 6.336 1.00 0.00 N ATOM 99 CA PHE A 7 -20.926 -16.870 7.325 1.00 0.00 C ATOM 100 C PHE A 7 -20.999 -16.103 8.590 1.00 0.00 C ATOM 101 O PHE A 7 -22.032 -15.998 9.213 1.00 0.00 O ATOM 102 CB PHE A 7 -19.481 -17.495 7.219 1.00 0.00 C ATOM 103 CG PHE A 7 -18.799 -17.695 8.565 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.524 -18.140 9.664 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.496 -17.287 8.754 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.956 -18.186 10.913 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.921 -17.357 10.009 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.652 -17.804 11.084 1.00 0.00 C ATOM 0 HA PHE A 7 -21.604 -17.718 7.227 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.547 -18.456 6.709 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -18.860 -16.848 6.600 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.549 -18.454 9.534 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.923 -16.912 7.919 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.536 -18.523 11.759 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.892 -17.059 10.146 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.198 -17.854 12.063 1.00 0.00 H new ATOM 118 N PHE A 8 -19.877 -15.451 8.890 1.00 0.00 N ATOM 119 CA PHE A 8 -19.680 -14.771 10.106 1.00 0.00 C ATOM 120 C PHE A 8 -20.592 -13.618 10.217 1.00 0.00 C ATOM 121 O PHE A 8 -21.311 -13.547 11.197 1.00 0.00 O ATOM 122 CB PHE A 8 -18.190 -14.394 10.252 1.00 0.00 C ATOM 123 CG PHE A 8 -17.807 -13.232 9.499 1.00 0.00 C ATOM 124 CD1 PHE A 8 -17.447 -12.103 10.151 1.00 0.00 C ATOM 125 CD2 PHE A 8 -17.874 -13.262 8.142 1.00 0.00 C ATOM 126 CE1 PHE A 8 -17.156 -11.000 9.468 1.00 0.00 C ATOM 127 CE2 PHE A 8 -17.573 -12.168 7.433 1.00 0.00 C ATOM 128 CZ PHE A 8 -17.214 -11.015 8.096 1.00 0.00 C ATOM 0 H PHE A 8 -19.078 -15.398 8.258 1.00 0.00 H new ATOM 0 HA PHE A 8 -19.929 -15.425 10.942 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -17.971 -14.221 11.306 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.579 -15.239 9.934 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -17.396 -12.097 11.230 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.170 -14.169 7.636 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.875 -10.097 9.990 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.611 -12.189 6.354 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.978 -10.122 7.536 1.00 0.00 H new ATOM 138 N ARG A 9 -20.720 -12.753 9.208 1.00 0.00 N ATOM 139 CA ARG A 9 -21.566 -11.606 9.406 1.00 0.00 C ATOM 140 C ARG A 9 -22.995 -12.022 9.642 1.00 0.00 C ATOM 141 O ARG A 9 -23.864 -11.179 9.841 1.00 0.00 O ATOM 142 CB ARG A 9 -21.535 -10.571 8.268 1.00 0.00 C ATOM 143 CG ARG A 9 -21.615 -11.205 6.885 1.00 0.00 C ATOM 144 CD ARG A 9 -20.252 -11.261 6.209 1.00 0.00 C ATOM 145 NE ARG A 9 -20.443 -11.046 4.742 1.00 0.00 N ATOM 146 CZ ARG A 9 -19.396 -10.664 3.948 1.00 0.00 C ATOM 147 NH1 ARG A 9 -18.168 -10.432 4.492 1.00 0.00 N ATOM 148 NH2 ARG A 9 -19.587 -10.505 2.607 1.00 0.00 N ATOM 0 H ARG A 9 -20.269 -12.828 8.296 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.150 -11.117 10.287 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.367 -9.877 8.392 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -20.618 -9.986 8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.020 -12.213 6.970 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.306 -10.635 6.263 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -19.593 -10.497 6.621 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.777 -12.225 6.392 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.365 -11.186 4.328 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -18.026 -10.543 5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.391 -10.148 3.895 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -20.507 -10.671 2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.809 -10.220 2.011 1.00 0.00 H new ATOM 162 N GLN A 10 -23.292 -13.330 9.602 1.00 0.00 N ATOM 163 CA GLN A 10 -24.619 -13.757 9.896 1.00 0.00 C ATOM 164 C GLN A 10 -24.526 -14.987 10.726 1.00 0.00 C ATOM 165 O GLN A 10 -25.469 -15.769 10.833 1.00 0.00 O ATOM 166 CB GLN A 10 -25.439 -14.063 8.645 1.00 0.00 C ATOM 167 CG GLN A 10 -25.573 -12.842 7.729 1.00 0.00 C ATOM 168 CD GLN A 10 -24.859 -13.071 6.388 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.245 -12.151 5.853 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.966 -14.304 5.804 1.00 0.00 N ATOM 0 H GLN A 10 -22.633 -14.074 9.373 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.128 -12.946 10.417 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -24.969 -14.878 8.095 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.431 -14.406 8.938 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -26.628 -12.632 7.551 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -25.152 -11.966 8.223 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -25.483 -15.048 6.274 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.529 -14.479 4.899 1.00 0.00 H new ATOM 178 N PHE A 11 -23.358 -15.168 11.329 1.00 0.00 N ATOM 179 CA PHE A 11 -23.125 -16.294 12.177 1.00 0.00 C ATOM 180 C PHE A 11 -22.653 -15.766 13.469 1.00 0.00 C ATOM 181 O PHE A 11 -23.244 -16.028 14.495 1.00 0.00 O ATOM 182 CB PHE A 11 -22.073 -17.261 11.646 1.00 0.00 C ATOM 183 CG PHE A 11 -21.810 -18.392 12.549 1.00 0.00 C ATOM 184 CD1 PHE A 11 -22.301 -19.634 12.260 1.00 0.00 C ATOM 185 CD2 PHE A 11 -21.054 -18.196 13.678 1.00 0.00 C ATOM 186 CE1 PHE A 11 -22.047 -20.689 13.100 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.795 -19.247 14.524 1.00 0.00 C ATOM 188 CZ PHE A 11 -21.295 -20.496 14.235 1.00 0.00 C ATOM 0 H PHE A 11 -22.563 -14.536 11.236 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.056 -16.857 12.248 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.399 -17.646 10.679 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.144 -16.718 11.476 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -22.891 -19.786 11.368 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.662 -17.215 13.901 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -22.437 -21.669 12.870 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.201 -19.093 15.413 1.00 0.00 H new ATOM 0 HZ PHE A 11 -21.097 -21.324 14.899 1.00 0.00 H new ATOM 198 N ILE A 12 -21.585 -14.955 13.435 1.00 0.00 N ATOM 199 CA ILE A 12 -21.048 -14.415 14.660 1.00 0.00 C ATOM 200 C ILE A 12 -21.909 -13.288 15.004 1.00 0.00 C ATOM 201 O ILE A 12 -21.919 -12.761 16.115 1.00 0.00 O ATOM 202 CB ILE A 12 -19.652 -13.832 14.579 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.120 -13.750 13.181 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.712 -14.611 15.504 1.00 0.00 C ATOM 205 CD1 ILE A 12 -19.509 -12.416 12.596 1.00 0.00 C ATOM 0 H ILE A 12 -21.096 -14.673 12.586 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.005 -15.244 15.366 1.00 0.00 H new ATOM 0 HB ILE A 12 -19.710 -12.798 14.919 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.036 -13.861 13.182 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -19.523 -14.561 12.575 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.709 -14.189 15.443 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.073 -14.543 16.530 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.685 -15.657 15.198 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -19.129 -12.341 11.577 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -20.595 -12.326 12.585 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.085 -11.615 13.202 1.00 0.00 H new ATOM 217 N LEU A 13 -22.660 -12.927 14.005 1.00 0.00 N ATOM 218 CA LEU A 13 -23.478 -11.814 14.055 1.00 0.00 C ATOM 219 C LEU A 13 -24.882 -12.255 14.306 1.00 0.00 C ATOM 220 O LEU A 13 -25.807 -11.448 14.381 1.00 0.00 O ATOM 221 CB LEU A 13 -23.273 -11.127 12.740 1.00 0.00 C ATOM 222 CG LEU A 13 -22.445 -9.839 12.891 1.00 0.00 C ATOM 223 CD1 LEU A 13 -21.140 -10.111 13.671 1.00 0.00 C ATOM 224 CD2 LEU A 13 -22.143 -9.200 11.526 1.00 0.00 C ATOM 0 H LEU A 13 -22.701 -13.433 13.120 1.00 0.00 H new ATOM 0 HA LEU A 13 -23.249 -11.119 14.863 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -22.769 -11.804 12.051 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -24.241 -10.887 12.300 1.00 0.00 H new ATOM 0 HG LEU A 13 -23.043 -9.129 13.463 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.572 -9.185 13.764 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -21.382 -10.490 14.664 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.544 -10.850 13.136 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -21.557 -8.293 11.671 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -21.579 -9.902 10.912 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -23.079 -8.951 11.026 1.00 0.00 H new ATOM 236 N GLN A 14 -25.048 -13.580 14.454 1.00 0.00 N ATOM 237 CA GLN A 14 -26.324 -14.146 14.768 1.00 0.00 C ATOM 238 C GLN A 14 -26.002 -15.347 15.576 1.00 0.00 C ATOM 239 O GLN A 14 -26.636 -16.399 15.488 1.00 0.00 O ATOM 240 CB GLN A 14 -27.170 -14.557 13.549 1.00 0.00 C ATOM 241 CG GLN A 14 -27.637 -13.344 12.737 1.00 0.00 C ATOM 242 CD GLN A 14 -28.513 -13.828 11.589 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.308 -14.750 11.741 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.378 -13.180 10.406 1.00 0.00 N ATOM 0 H GLN A 14 -24.297 -14.263 14.356 1.00 0.00 H new ATOM 0 HA GLN A 14 -26.936 -13.401 15.278 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.586 -15.218 12.909 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.038 -15.124 13.885 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.195 -12.656 13.373 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -26.778 -12.795 12.351 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -27.707 -12.417 10.316 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -28.948 -13.455 9.606 1.00 0.00 H new ATOM 253 N ARG A 15 -24.973 -15.167 16.412 1.00 0.00 N ATOM 254 CA ARG A 15 -24.480 -16.215 17.243 1.00 0.00 C ATOM 255 C ARG A 15 -25.252 -16.186 18.528 1.00 0.00 C ATOM 256 O ARG A 15 -24.872 -15.522 19.491 1.00 0.00 O ATOM 257 CB ARG A 15 -22.982 -16.022 17.523 1.00 0.00 C ATOM 258 CG ARG A 15 -22.128 -17.200 17.026 1.00 0.00 C ATOM 259 CD ARG A 15 -20.662 -17.041 17.415 1.00 0.00 C ATOM 260 NE ARG A 15 -20.313 -18.075 18.434 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.017 -18.237 18.837 1.00 0.00 C ATOM 262 NH1 ARG A 15 -18.034 -17.446 18.318 1.00 0.00 N ATOM 263 NH2 ARG A 15 -18.708 -19.193 19.760 1.00 0.00 N ATOM 0 H ARG A 15 -24.475 -14.283 16.514 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.605 -17.176 16.745 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.642 -15.104 17.043 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.830 -15.896 18.595 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.515 -18.130 17.441 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.210 -17.276 15.942 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.026 -17.149 16.536 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.485 -16.043 17.816 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.045 -18.663 18.831 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.265 -16.732 17.628 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.068 -17.569 18.620 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.443 -19.784 20.147 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.742 -19.316 20.063 1.00 0.00 H new ATOM 277 N LYS A 16 -26.379 -16.923 18.554 1.00 0.00 N ATOM 278 CA LYS A 16 -27.204 -16.974 19.735 1.00 0.00 C ATOM 279 C LYS A 16 -26.759 -18.151 20.544 1.00 0.00 C ATOM 280 O LYS A 16 -27.315 -18.438 21.601 1.00 0.00 O ATOM 281 CB LYS A 16 -28.692 -17.155 19.405 1.00 0.00 C ATOM 282 CG LYS A 16 -29.217 -16.010 18.546 1.00 0.00 C ATOM 283 CD LYS A 16 -30.702 -16.157 18.207 1.00 0.00 C ATOM 284 CE LYS A 16 -31.219 -15.009 17.339 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.652 -15.202 17.033 1.00 0.00 N ATOM 0 H LYS A 16 -26.721 -17.479 17.770 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.096 -16.031 20.270 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -28.837 -18.100 18.882 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -29.267 -17.211 20.330 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.060 -15.067 19.070 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.641 -15.961 17.622 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.861 -17.102 17.687 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -31.280 -16.200 19.130 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -31.075 -14.060 17.856 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.646 -14.958 16.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -32.990 -14.415 16.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -32.780 -16.098 16.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -33.196 -15.229 17.919 1.00 0.00 H new ATOM 299 N LYS A 17 -25.745 -18.873 20.024 1.00 0.00 N ATOM 300 CA LYS A 17 -25.209 -20.035 20.704 1.00 0.00 C ATOM 301 C LYS A 17 -26.298 -21.124 20.712 1.00 0.00 C ATOM 302 O LYS A 17 -26.568 -21.692 19.619 1.00 0.00 O ATOM 303 CB LYS A 17 -24.754 -19.756 22.162 1.00 0.00 C ATOM 304 CG LYS A 17 -23.252 -19.484 22.269 1.00 0.00 C ATOM 305 CD LYS A 17 -22.846 -18.161 21.614 1.00 0.00 C ATOM 306 CE LYS A 17 -21.388 -17.793 21.893 1.00 0.00 C ATOM 307 NZ LYS A 17 -21.044 -16.519 21.227 1.00 0.00 N ATOM 308 OXT LYS A 17 -26.864 -21.405 21.806 1.00 0.00 O ATOM 0 H LYS A 17 -25.292 -18.659 19.135 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.316 -20.348 20.163 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -25.303 -18.899 22.552 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -25.010 -20.611 22.788 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -22.963 -19.469 23.320 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -22.704 -20.301 21.800 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -23.000 -18.230 20.537 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -23.495 -17.365 21.979 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -21.227 -17.704 22.967 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -20.731 -18.586 21.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -20.019 -16.357 21.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -21.322 -16.565 20.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -21.549 -15.737 21.691 1.00 0.00 H new