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= -2.13! C(o=-2.1!,f=-3.6!) USER MOD Single : A 14 GLN : amide:sc= -0.0329 K(o=-0.033,f=-0.81) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc=-0.00349 (180deg=-0.122) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -20.364 -15.248 6.715 1.00 0.00 N ATOM 99 CA PHE A 7 -19.798 -15.724 7.954 1.00 0.00 C ATOM 100 C PHE A 7 -20.423 -14.985 9.098 1.00 0.00 C ATOM 101 O PHE A 7 -21.541 -15.249 9.495 1.00 0.00 O ATOM 102 CB PHE A 7 -18.231 -15.590 8.084 1.00 0.00 C ATOM 103 CG PHE A 7 -17.726 -15.530 9.522 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.401 -16.202 10.539 1.00 0.00 C ATOM 105 CD2 PHE A 7 -16.682 -14.694 9.864 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.035 -16.050 11.854 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.302 -14.563 11.186 1.00 0.00 C ATOM 108 CZ PHE A 7 -16.978 -15.238 12.178 1.00 0.00 C ATOM 0 HA PHE A 7 -20.014 -16.792 7.969 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -17.762 -16.436 7.581 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -17.910 -14.690 7.560 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.226 -16.853 10.289 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.161 -14.141 9.096 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.578 -16.568 12.631 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.468 -13.926 11.443 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.676 -15.128 13.209 1.00 0.00 H new ATOM 118 N PHE A 8 -19.687 -13.974 9.566 1.00 0.00 N ATOM 119 CA PHE A 8 -19.983 -13.277 10.750 1.00 0.00 C ATOM 120 C PHE A 8 -21.229 -12.501 10.667 1.00 0.00 C ATOM 121 O PHE A 8 -22.059 -12.672 11.545 1.00 0.00 O ATOM 122 CB PHE A 8 -18.761 -12.440 11.175 1.00 0.00 C ATOM 123 CG PHE A 8 -18.644 -11.161 10.530 1.00 0.00 C ATOM 124 CD1 PHE A 8 -18.735 -10.027 11.266 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.475 -11.103 9.187 1.00 0.00 C ATOM 126 CE1 PHE A 8 -18.665 -8.835 10.673 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.393 -9.918 8.576 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.490 -8.768 9.314 1.00 0.00 C ATOM 0 H PHE A 8 -18.850 -13.633 9.093 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.180 -14.004 11.538 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.804 -12.283 12.253 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.858 -13.016 10.973 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -18.865 -10.089 12.336 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.407 -12.014 8.611 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -18.745 -7.930 11.257 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.251 -9.867 7.507 1.00 0.00 H new ATOM 0 HZ PHE A 8 -18.429 -7.807 8.825 1.00 0.00 H new ATOM 138 N ARG A 9 -21.494 -11.735 9.610 1.00 0.00 N ATOM 139 CA ARG A 9 -22.709 -10.952 9.637 1.00 0.00 C ATOM 140 C ARG A 9 -23.918 -11.851 9.660 1.00 0.00 C ATOM 141 O ARG A 9 -25.053 -11.377 9.603 1.00 0.00 O ATOM 142 CB ARG A 9 -22.862 -9.942 8.482 1.00 0.00 C ATOM 143 CG ARG A 9 -22.271 -10.440 7.165 1.00 0.00 C ATOM 144 CD ARG A 9 -20.943 -9.755 6.848 1.00 0.00 C ATOM 145 NE ARG A 9 -21.110 -8.956 5.594 1.00 0.00 N ATOM 146 CZ ARG A 9 -20.159 -8.055 5.207 1.00 0.00 C ATOM 147 NH1 ARG A 9 -19.040 -7.869 5.964 1.00 0.00 N ATOM 148 NH2 ARG A 9 -20.329 -7.337 4.059 1.00 0.00 N ATOM 0 H ARG A 9 -20.917 -11.646 8.774 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.635 -10.364 10.552 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.920 -9.722 8.338 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -22.377 -9.006 8.760 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.121 -11.518 7.218 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.978 -10.256 6.356 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -20.644 -9.108 7.673 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -20.154 -10.497 6.723 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.944 -9.086 5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -18.911 -8.404 6.823 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -18.332 -7.195 5.671 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -21.165 -7.473 3.491 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.620 -6.664 3.769 1.00 0.00 H new ATOM 162 N GLN A 10 -23.712 -13.174 9.733 1.00 0.00 N ATOM 163 CA GLN A 10 -24.816 -14.047 9.848 1.00 0.00 C ATOM 164 C GLN A 10 -24.396 -15.217 10.681 1.00 0.00 C ATOM 165 O GLN A 10 -25.012 -16.281 10.654 1.00 0.00 O ATOM 166 CB GLN A 10 -25.347 -14.529 8.500 1.00 0.00 C ATOM 167 CG GLN A 10 -24.336 -15.384 7.705 1.00 0.00 C ATOM 168 CD GLN A 10 -23.607 -14.531 6.655 1.00 0.00 C ATOM 169 OE1 GLN A 10 -23.673 -13.304 6.660 1.00 0.00 O ATOM 170 NE2 GLN A 10 -22.866 -15.236 5.744 1.00 0.00 N ATOM 0 H GLN A 10 -22.798 -13.626 9.712 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.634 -13.498 10.315 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -26.253 -15.112 8.664 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -25.629 -13.664 7.900 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -23.611 -15.826 8.388 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -24.855 -16.207 7.214 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -22.845 -16.255 5.783 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -22.335 -14.742 5.026 1.00 0.00 H new ATOM 178 N PHE A 11 -23.317 -15.021 11.450 1.00 0.00 N ATOM 179 CA PHE A 11 -22.827 -16.037 12.323 1.00 0.00 C ATOM 180 C PHE A 11 -22.785 -15.433 13.666 1.00 0.00 C ATOM 181 O PHE A 11 -23.344 -15.966 14.600 1.00 0.00 O ATOM 182 CB PHE A 11 -21.427 -16.544 11.976 1.00 0.00 C ATOM 183 CG PHE A 11 -20.876 -17.474 12.980 1.00 0.00 C ATOM 184 CD1 PHE A 11 -20.838 -18.818 12.731 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.389 -16.982 14.168 1.00 0.00 C ATOM 186 CE1 PHE A 11 -20.320 -19.679 13.665 1.00 0.00 C ATOM 187 CE2 PHE A 11 -19.869 -17.838 15.106 1.00 0.00 C ATOM 188 CZ PHE A 11 -19.835 -19.190 14.856 1.00 0.00 C ATOM 0 H PHE A 11 -22.780 -14.154 11.468 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.485 -16.903 12.243 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.459 -17.043 11.008 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.755 -15.692 11.873 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.217 -19.203 11.796 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.416 -15.920 14.363 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -20.293 -20.740 13.465 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.487 -17.451 16.039 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.428 -19.866 15.593 1.00 0.00 H new ATOM 198 N ILE A 12 -22.146 -14.259 13.775 1.00 0.00 N ATOM 199 CA ILE A 12 -22.041 -13.603 15.055 1.00 0.00 C ATOM 200 C ILE A 12 -23.291 -12.877 15.234 1.00 0.00 C ATOM 201 O ILE A 12 -23.686 -12.469 16.325 1.00 0.00 O ATOM 202 CB ILE A 12 -20.961 -12.552 15.177 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.295 -12.233 13.875 1.00 0.00 C ATOM 204 CG2 ILE A 12 -19.951 -12.970 16.250 1.00 0.00 C ATOM 205 CD1 ILE A 12 -21.016 -11.078 13.225 1.00 0.00 C ATOM 0 H ILE A 12 -21.707 -13.764 12.999 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.812 -14.385 15.779 1.00 0.00 H new ATOM 0 HB ILE A 12 -21.441 -11.623 15.485 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.248 -11.978 14.040 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.312 -13.104 13.220 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.174 -12.210 16.335 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -20.461 -13.076 17.208 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.498 -13.922 15.972 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.538 -10.838 12.275 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -22.056 -11.351 13.048 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -20.976 -10.208 13.881 1.00 0.00 H new ATOM 217 N LEU A 13 -23.930 -12.724 14.113 1.00 0.00 N ATOM 218 CA LEU A 13 -25.085 -11.972 14.015 1.00 0.00 C ATOM 219 C LEU A 13 -26.262 -12.892 14.046 1.00 0.00 C ATOM 220 O LEU A 13 -27.413 -12.473 13.941 1.00 0.00 O ATOM 221 CB LEU A 13 -24.933 -11.193 12.741 1.00 0.00 C ATOM 222 CG LEU A 13 -24.638 -9.704 13.015 1.00 0.00 C ATOM 223 CD1 LEU A 13 -23.506 -9.538 14.057 1.00 0.00 C ATOM 224 CD2 LEU A 13 -24.298 -8.952 11.719 1.00 0.00 C ATOM 0 H LEU A 13 -23.631 -13.142 13.232 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.247 -11.276 14.838 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.125 -11.621 12.147 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -25.845 -11.281 12.150 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.545 -9.265 13.429 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -23.322 -8.477 14.228 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -23.801 -10.011 14.994 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -22.596 -10.009 13.684 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.096 -7.906 11.948 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -23.417 -9.400 11.259 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.140 -9.016 11.030 1.00 0.00 H new ATOM 236 N GLN A 14 -25.959 -14.191 14.217 1.00 0.00 N ATOM 237 CA GLN A 14 -26.969 -15.198 14.340 1.00 0.00 C ATOM 238 C GLN A 14 -26.312 -16.248 15.152 1.00 0.00 C ATOM 239 O GLN A 14 -26.439 -17.449 14.916 1.00 0.00 O ATOM 240 CB GLN A 14 -27.453 -15.805 13.011 1.00 0.00 C ATOM 241 CG GLN A 14 -28.206 -14.785 12.149 1.00 0.00 C ATOM 242 CD GLN A 14 -28.709 -15.477 10.888 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.146 -16.623 10.925 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.658 -14.760 9.739 1.00 0.00 N ATOM 0 H GLN A 14 -25.005 -14.547 14.271 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.871 -14.766 14.773 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.597 -16.187 12.455 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.104 -16.655 13.217 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -29.043 -14.365 12.707 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.549 -13.956 11.887 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.288 -13.810 9.747 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -28.990 -15.171 8.866 1.00 0.00 H new ATOM 253 N ARG A 15 -25.590 -15.761 16.167 1.00 0.00 N ATOM 254 CA ARG A 15 -24.832 -16.607 17.024 1.00 0.00 C ATOM 255 C ARG A 15 -25.712 -17.066 18.143 1.00 0.00 C ATOM 256 O ARG A 15 -25.854 -16.401 19.169 1.00 0.00 O ATOM 257 CB ARG A 15 -23.618 -15.864 17.594 1.00 0.00 C ATOM 258 CG ARG A 15 -22.303 -16.609 17.329 1.00 0.00 C ATOM 259 CD ARG A 15 -21.127 -15.949 18.038 1.00 0.00 C ATOM 260 NE ARG A 15 -21.011 -16.529 19.409 1.00 0.00 N ATOM 261 CZ ARG A 15 -20.005 -16.137 20.244 1.00 0.00 C ATOM 262 NH1 ARG A 15 -19.093 -15.209 19.834 1.00 0.00 N ATOM 263 NH2 ARG A 15 -19.914 -16.679 21.493 1.00 0.00 N ATOM 0 H ARG A 15 -25.531 -14.769 16.397 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.468 -17.460 16.452 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.564 -14.868 17.153 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -23.748 -15.731 18.668 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.396 -17.642 17.664 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.111 -16.638 16.256 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.207 -16.114 17.478 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -21.276 -14.871 18.095 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.689 -17.223 19.724 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -19.161 -14.805 18.900 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.343 -14.919 20.462 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -20.596 -17.373 21.798 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.164 -16.390 22.121 1.00 0.00 H new ATOM 277 N LYS A 16 -26.351 -18.235 17.940 1.00 0.00 N ATOM 278 CA LYS A 16 -27.205 -18.807 18.950 1.00 0.00 C ATOM 279 C LYS A 16 -26.352 -19.142 20.131 1.00 0.00 C ATOM 280 O LYS A 16 -26.753 -18.959 21.278 1.00 0.00 O ATOM 281 CB LYS A 16 -27.898 -20.100 18.486 1.00 0.00 C ATOM 282 CG LYS A 16 -28.928 -19.839 17.390 1.00 0.00 C ATOM 283 CD LYS A 16 -29.635 -21.117 16.930 1.00 0.00 C ATOM 284 CE LYS A 16 -30.708 -20.850 15.871 1.00 0.00 C ATOM 285 NZ LYS A 16 -30.096 -20.303 14.641 1.00 0.00 N ATOM 0 H LYS A 16 -26.280 -18.785 17.084 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.982 -18.079 19.182 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -27.148 -20.801 18.119 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.387 -20.574 19.337 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.670 -19.129 17.755 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.435 -19.374 16.537 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -28.897 -21.811 16.527 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.093 -21.604 17.791 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -31.238 -21.774 15.641 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -31.445 -20.148 16.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -30.804 -20.286 13.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -29.759 -19.336 14.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -29.295 -20.902 14.356 1.00 0.00 H new ATOM 299 N LYS A 17 -25.132 -19.635 19.854 1.00 0.00 N ATOM 300 CA LYS A 17 -24.236 -20.016 20.918 1.00 0.00 C ATOM 301 C LYS A 17 -22.879 -19.363 20.633 1.00 0.00 C ATOM 302 O LYS A 17 -22.377 -19.519 19.486 1.00 0.00 O ATOM 303 CB LYS A 17 -24.028 -21.544 21.008 1.00 0.00 C ATOM 304 CG LYS A 17 -24.846 -22.190 22.131 1.00 0.00 C ATOM 305 CD LYS A 17 -26.348 -22.231 21.821 1.00 0.00 C ATOM 306 CE LYS A 17 -27.146 -22.973 22.894 1.00 0.00 C ATOM 307 NZ LYS A 17 -28.584 -22.987 22.546 1.00 0.00 N ATOM 308 OXT LYS A 17 -22.329 -18.705 21.558 1.00 0.00 O ATOM 0 H LYS A 17 -24.764 -19.771 18.913 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.671 -19.690 21.863 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.302 -22.000 20.057 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -22.970 -21.753 21.169 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -24.486 -23.205 22.299 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -24.685 -21.637 23.056 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -26.725 -21.212 21.731 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -26.504 -22.715 20.857 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -26.778 -23.995 22.989 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -27.004 -22.491 23.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -29.115 -23.494 23.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -28.934 -22.010 22.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -28.716 -23.467 21.633 1.00 0.00 H new