USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 Set 1.1: A 9 CYS SG : rot -53:sc= -9.1! USER MOD Set 1.2: A 17 HIS : no HD1:sc= -10.4! C(o=-19!,f=-26!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc=-0.00325 X(o=-0.0033,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -0.858 -6.767 -0.367 1.00 0.00 N ATOM 110 CA ILE A 7 -1.543 -5.466 -0.563 1.00 0.00 C ATOM 111 C ILE A 7 -0.658 -4.349 0.020 1.00 0.00 C ATOM 112 O ILE A 7 -0.988 -3.670 0.969 1.00 0.00 O ATOM 113 CB ILE A 7 -2.913 -5.627 0.140 1.00 0.00 C ATOM 114 CG1 ILE A 7 -4.009 -5.071 -0.775 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.960 -4.903 1.490 1.00 0.00 C ATOM 116 CD1 ILE A 7 -3.972 -3.544 -0.758 1.00 0.00 C ATOM 0 HA ILE A 7 -1.707 -5.190 -1.605 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.070 -6.688 0.333 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.866 -5.436 -1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.986 -5.424 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.940 -5.045 1.945 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.192 -5.310 2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.781 -3.839 1.338 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.753 -3.154 -1.410 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.136 -3.187 0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.000 -3.200 -1.110 1.00 0.00 H new ATOM 128 N ARG A 8 0.492 -4.158 -0.561 1.00 0.00 N ATOM 129 CA ARG A 8 1.400 -3.099 -0.050 1.00 0.00 C ATOM 130 C ARG A 8 0.900 -1.733 -0.508 1.00 0.00 C ATOM 131 O ARG A 8 1.577 -1.018 -1.218 1.00 0.00 O ATOM 132 CB ARG A 8 2.764 -3.408 -0.663 1.00 0.00 C ATOM 133 CG ARG A 8 2.619 -3.548 -2.179 1.00 0.00 C ATOM 134 CD ARG A 8 3.939 -3.173 -2.856 1.00 0.00 C ATOM 135 NE ARG A 8 4.133 -4.202 -3.916 1.00 0.00 N ATOM 136 CZ ARG A 8 4.670 -3.871 -5.056 1.00 0.00 C ATOM 137 NH1 ARG A 8 5.422 -2.808 -5.140 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.459 -4.606 -6.115 1.00 0.00 N ATOM 0 H ARG A 8 0.840 -4.686 -1.362 1.00 0.00 H new ATOM 0 HA ARG A 8 1.448 -3.079 1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.470 -2.612 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.166 -4.328 -0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.345 -4.571 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.817 -2.903 -2.539 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.894 -2.171 -3.282 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.764 -3.179 -2.144 1.00 0.00 H new ATOM 0 HE ARG A 8 3.845 -5.166 -3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.590 -2.235 -4.313 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.842 -2.550 -6.033 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.874 -5.439 -6.049 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.879 -4.347 -7.008 1.00 0.00 H new ATOM 152 N CYS A 9 -0.292 -1.383 -0.088 1.00 0.00 N ATOM 153 CA CYS A 9 -0.900 -0.064 -0.464 1.00 0.00 C ATOM 154 C CYS A 9 -0.392 0.418 -1.820 1.00 0.00 C ATOM 155 O CYS A 9 0.674 0.992 -1.937 1.00 0.00 O ATOM 156 CB CYS A 9 -0.523 0.928 0.645 1.00 0.00 C ATOM 157 SG CYS A 9 1.107 0.547 1.340 1.00 0.00 S ATOM 0 H CYS A 9 -0.880 -1.964 0.509 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.982 -0.155 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.522 1.942 0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.274 0.897 1.434 1.00 0.00 H new ATOM 0 HG CYS A 9 1.142 -0.700 1.707 1.00 0.00 H new ATOM 162 N TRP A 10 -1.160 0.187 -2.842 1.00 0.00 N ATOM 163 CA TRP A 10 -0.760 0.617 -4.214 1.00 0.00 C ATOM 164 C TRP A 10 -0.283 2.083 -4.232 1.00 0.00 C ATOM 165 O TRP A 10 0.344 2.522 -5.175 1.00 0.00 O ATOM 166 CB TRP A 10 -2.046 0.486 -5.045 1.00 0.00 C ATOM 167 CG TRP A 10 -2.872 1.722 -4.854 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.157 2.269 -3.655 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.485 2.586 -5.851 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.895 3.416 -3.847 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.131 3.650 -5.180 1.00 0.00 C ATOM 172 CE3 TRP A 10 -3.547 2.555 -7.255 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -4.811 4.646 -5.869 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -4.236 3.559 -7.953 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.865 4.602 -7.257 1.00 0.00 C ATOM 0 H TRP A 10 -2.061 -0.288 -2.789 1.00 0.00 H new ATOM 0 HA TRP A 10 0.066 0.017 -4.595 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.802 0.354 -6.099 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.608 -0.395 -4.735 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.855 1.871 -2.697 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.226 4.018 -3.092 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.063 1.757 -7.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.294 5.448 -5.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.282 3.528 -9.032 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.392 5.372 -7.801 1.00 0.00 H new ATOM 186 N ALA A 11 -0.625 2.854 -3.234 1.00 0.00 N ATOM 187 CA ALA A 11 -0.243 4.291 -3.253 1.00 0.00 C ATOM 188 C ALA A 11 1.027 4.558 -2.442 1.00 0.00 C ATOM 189 O ALA A 11 1.575 5.642 -2.478 1.00 0.00 O ATOM 190 CB ALA A 11 -1.446 5.015 -2.646 1.00 0.00 C ATOM 0 H ALA A 11 -1.149 2.551 -2.413 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.014 4.633 -4.262 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.251 6.087 -2.621 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.331 4.822 -3.252 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.615 4.653 -1.632 1.00 0.00 H new ATOM 196 N CYS A 12 1.510 3.591 -1.712 1.00 0.00 N ATOM 197 CA CYS A 12 2.751 3.824 -0.915 1.00 0.00 C ATOM 198 C CYS A 12 3.806 2.770 -1.267 1.00 0.00 C ATOM 199 O CYS A 12 4.829 3.073 -1.848 1.00 0.00 O ATOM 200 CB CYS A 12 2.338 3.699 0.557 1.00 0.00 C ATOM 201 SG CYS A 12 0.716 4.467 0.822 1.00 0.00 S ATOM 0 H CYS A 12 1.105 2.658 -1.632 1.00 0.00 H new ATOM 0 HA CYS A 12 3.186 4.802 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.302 2.648 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.083 4.177 1.193 1.00 0.00 H new ATOM 206 N GLY A 13 3.565 1.536 -0.920 1.00 0.00 N ATOM 207 CA GLY A 13 4.554 0.466 -1.235 1.00 0.00 C ATOM 208 C GLY A 13 4.851 -0.346 0.028 1.00 0.00 C ATOM 209 O GLY A 13 5.610 -1.293 0.005 1.00 0.00 O ATOM 0 H GLY A 13 2.726 1.222 -0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.163 -0.187 -2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.473 0.908 -1.620 1.00 0.00 H new ATOM 213 N LYS A 14 4.256 0.018 1.131 1.00 0.00 N ATOM 214 CA LYS A 14 4.503 -0.731 2.397 1.00 0.00 C ATOM 215 C LYS A 14 3.495 -1.875 2.537 1.00 0.00 C ATOM 216 O LYS A 14 2.315 -1.705 2.302 1.00 0.00 O ATOM 217 CB LYS A 14 4.300 0.306 3.503 1.00 0.00 C ATOM 218 CG LYS A 14 5.154 -0.064 4.718 1.00 0.00 C ATOM 219 CD LYS A 14 6.367 0.866 4.790 1.00 0.00 C ATOM 220 CE LYS A 14 7.191 0.538 6.037 1.00 0.00 C ATOM 221 NZ LYS A 14 7.159 1.780 6.860 1.00 0.00 N ATOM 0 H LYS A 14 3.609 0.802 1.211 1.00 0.00 H new ATOM 0 HA LYS A 14 5.496 -1.180 2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.575 1.297 3.141 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.248 0.350 3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.563 0.020 5.630 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.481 -1.101 4.644 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.980 0.751 3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.040 1.905 4.821 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.766 -0.306 6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.213 0.265 5.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.704 1.632 7.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.577 2.565 6.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.174 2.011 7.101 1.00 0.00 H new ATOM 235 N GLU A 15 3.944 -3.038 2.920 1.00 0.00 N ATOM 236 CA GLU A 15 2.999 -4.182 3.072 1.00 0.00 C ATOM 237 C GLU A 15 2.257 -4.073 4.407 1.00 0.00 C ATOM 238 O GLU A 15 2.832 -4.251 5.461 1.00 0.00 O ATOM 239 CB GLU A 15 3.881 -5.431 3.045 1.00 0.00 C ATOM 240 CG GLU A 15 4.670 -5.474 1.734 1.00 0.00 C ATOM 241 CD GLU A 15 5.950 -6.288 1.933 1.00 0.00 C ATOM 242 OE1 GLU A 15 6.089 -6.889 2.987 1.00 0.00 O ATOM 243 OE2 GLU A 15 6.768 -6.299 1.030 1.00 0.00 O ATOM 0 H GLU A 15 4.919 -3.246 3.134 1.00 0.00 H new ATOM 0 HA GLU A 15 2.242 -4.204 2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.566 -5.423 3.893 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.265 -6.325 3.140 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.062 -5.919 0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.917 -4.462 1.413 1.00 0.00 H new ATOM 250 N GLY A 16 0.981 -3.777 4.375 1.00 0.00 N ATOM 251 CA GLY A 16 0.220 -3.661 5.653 1.00 0.00 C ATOM 252 C GLY A 16 -1.169 -3.065 5.395 1.00 0.00 C ATOM 253 O GLY A 16 -2.173 -3.739 5.520 1.00 0.00 O ATOM 0 H GLY A 16 0.439 -3.612 3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.121 -4.643 6.115 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.768 -3.032 6.354 1.00 0.00 H new ATOM 257 N HIS A 17 -1.239 -1.805 5.058 1.00 0.00 N ATOM 258 CA HIS A 17 -2.570 -1.170 4.817 1.00 0.00 C ATOM 259 C HIS A 17 -2.906 -1.149 3.324 1.00 0.00 C ATOM 260 O HIS A 17 -2.050 -1.312 2.478 1.00 0.00 O ATOM 261 CB HIS A 17 -2.437 0.257 5.354 1.00 0.00 C ATOM 262 CG HIS A 17 -1.367 0.989 4.589 1.00 0.00 C ATOM 263 ND1 HIS A 17 -0.025 0.893 4.925 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.422 1.835 3.507 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.666 1.659 4.062 1.00 0.00 C ATOM 266 NE2 HIS A 17 -0.137 2.257 3.178 1.00 0.00 N ATOM 0 H HIS A 17 -0.435 -1.188 4.939 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.372 -1.721 5.307 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.388 0.781 5.260 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.189 0.235 6.415 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.324 2.128 2.991 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.739 1.776 4.081 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.133 2.888 2.423 1.00 0.00 H new ATOM 274 N SER A 18 -4.155 -0.944 2.999 1.00 0.00 N ATOM 275 CA SER A 18 -4.561 -0.908 1.570 1.00 0.00 C ATOM 276 C SER A 18 -4.695 0.540 1.093 1.00 0.00 C ATOM 277 O SER A 18 -4.675 1.470 1.876 1.00 0.00 O ATOM 278 CB SER A 18 -5.916 -1.610 1.525 1.00 0.00 C ATOM 279 OG SER A 18 -6.947 -0.653 1.724 1.00 0.00 O ATOM 0 H SER A 18 -4.912 -0.800 3.667 1.00 0.00 H new ATOM 0 HA SER A 18 -3.829 -1.390 0.923 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.048 -2.110 0.565 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.965 -2.380 2.295 1.00 0.00 H new ATOM 0 HG SER A 18 -7.819 -1.100 1.694 1.00 0.00 H new ATOM 285 N ALA A 19 -4.834 0.735 -0.186 1.00 0.00 N ATOM 286 CA ALA A 19 -4.971 2.116 -0.727 1.00 0.00 C ATOM 287 C ALA A 19 -5.946 2.941 0.119 1.00 0.00 C ATOM 288 O ALA A 19 -5.571 3.908 0.750 1.00 0.00 O ATOM 289 CB ALA A 19 -5.532 1.921 -2.131 1.00 0.00 C ATOM 0 H ALA A 19 -4.859 -0.007 -0.886 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.022 2.653 -0.721 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.666 2.892 -2.607 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.838 1.321 -2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.493 1.411 -2.071 1.00 0.00 H new ATOM 295 N ARG A 20 -7.198 2.574 0.119 1.00 0.00 N ATOM 296 CA ARG A 20 -8.211 3.342 0.902 1.00 0.00 C ATOM 297 C ARG A 20 -7.644 3.792 2.253 1.00 0.00 C ATOM 298 O ARG A 20 -7.903 4.889 2.707 1.00 0.00 O ATOM 299 CB ARG A 20 -9.372 2.370 1.111 1.00 0.00 C ATOM 300 CG ARG A 20 -10.411 3.007 2.034 1.00 0.00 C ATOM 301 CD ARG A 20 -10.700 4.438 1.574 1.00 0.00 C ATOM 302 NE ARG A 20 -11.744 4.938 2.512 1.00 0.00 N ATOM 303 CZ ARG A 20 -12.405 6.026 2.232 1.00 0.00 C ATOM 304 NH1 ARG A 20 -11.775 7.161 2.111 1.00 0.00 N ATOM 305 NH2 ARG A 20 -13.701 5.980 2.077 1.00 0.00 N ATOM 0 H ARG A 20 -7.566 1.771 -0.392 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.517 4.248 0.380 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.827 2.119 0.153 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.007 1.439 1.545 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.329 2.419 2.025 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.046 3.011 3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.803 5.055 1.616 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.053 4.458 0.543 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.942 4.429 3.373 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.763 7.199 2.235 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.294 8.011 1.892 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.195 5.093 2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.219 6.831 1.858 1.00 0.00 H new ATOM 319 N GLN A 21 -6.883 2.957 2.906 1.00 0.00 N ATOM 320 CA GLN A 21 -6.320 3.352 4.230 1.00 0.00 C ATOM 321 C GLN A 21 -4.923 3.957 4.067 1.00 0.00 C ATOM 322 O GLN A 21 -4.323 4.418 5.017 1.00 0.00 O ATOM 323 CB GLN A 21 -6.253 2.055 5.037 1.00 0.00 C ATOM 324 CG GLN A 21 -7.459 1.980 5.979 1.00 0.00 C ATOM 325 CD GLN A 21 -7.267 0.828 6.967 1.00 0.00 C ATOM 326 OE1 GLN A 21 -7.380 1.012 8.162 1.00 0.00 O ATOM 327 NE2 GLN A 21 -6.977 -0.361 6.514 1.00 0.00 N ATOM 0 H GLN A 21 -6.627 2.024 2.583 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.931 4.109 4.722 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.247 1.196 4.366 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.327 2.018 5.610 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.571 2.920 6.519 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.373 1.831 5.405 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.882 -0.515 5.510 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.845 -1.136 7.164 1.00 0.00 H new ATOM 336 N CYS A 22 -4.398 3.965 2.872 1.00 0.00 N ATOM 337 CA CYS A 22 -3.044 4.548 2.665 1.00 0.00 C ATOM 338 C CYS A 22 -3.019 5.999 3.145 1.00 0.00 C ATOM 339 O CYS A 22 -3.361 6.912 2.419 1.00 0.00 O ATOM 340 CB CYS A 22 -2.799 4.472 1.158 1.00 0.00 C ATOM 341 SG CYS A 22 -1.020 4.540 0.834 1.00 0.00 S ATOM 0 H CYS A 22 -4.847 3.595 2.034 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.275 4.015 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.218 3.549 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.303 5.297 0.654 1.00 0.00 H new