USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 30 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 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.351 X(o=-0.35,f=-0.027) USER MOD Single : A 23 ASN : amide:sc= -0.132 X(o=-0.13,f=-0.6) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc=-0.00409 (180deg=-0.144) USER MOD Single : A 30 LYS NZ :NH3+ -139:sc= -0.0832 (180deg=-1.94!) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.864 -2.175 -2.011 1.00 0.00 N ATOM 199 CA TYR A 19 -1.740 -3.346 -1.796 1.00 0.00 C ATOM 200 C TYR A 19 -2.719 -3.129 -0.617 1.00 0.00 C ATOM 201 O TYR A 19 -3.929 -3.163 -0.809 1.00 0.00 O ATOM 202 CB TYR A 19 -0.914 -4.614 -1.604 1.00 0.00 C ATOM 203 CG TYR A 19 -0.285 -5.158 -2.902 1.00 0.00 C ATOM 204 CD1 TYR A 19 -1.070 -5.278 -4.060 1.00 0.00 C ATOM 205 CD2 TYR A 19 1.063 -5.609 -2.875 1.00 0.00 C ATOM 206 CE1 TYR A 19 -0.521 -5.852 -5.221 1.00 0.00 C ATOM 207 CE2 TYR A 19 1.623 -6.184 -4.036 1.00 0.00 C ATOM 208 CZ TYR A 19 0.818 -6.293 -5.197 1.00 0.00 C ATOM 209 OH TYR A 19 1.353 -6.830 -6.329 1.00 0.00 O ATOM 0 HA TYR A 19 -2.347 -3.468 -2.693 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.120 -4.412 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.549 -5.386 -1.169 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.093 -4.931 -4.059 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.653 -5.513 -1.975 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.116 -5.953 -6.117 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.645 -6.534 -4.039 1.00 0.00 H new ATOM 0 HH TYR A 19 2.284 -7.087 -6.161 1.00 0.00 H new ATOM 212 N HIS A 20 -2.179 -2.604 0.489 1.00 0.00 N ATOM 213 CA HIS A 20 -2.950 -2.206 1.686 1.00 0.00 C ATOM 214 C HIS A 20 -3.921 -1.024 1.421 1.00 0.00 C ATOM 215 O HIS A 20 -5.035 -0.972 1.959 1.00 0.00 O ATOM 216 CB HIS A 20 -1.900 -1.977 2.789 1.00 0.00 C ATOM 217 CG HIS A 20 -2.119 -0.822 3.769 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.478 -0.923 5.042 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.016 0.469 3.476 1.00 0.00 C ATOM 220 CE1 HIS A 20 -2.648 0.303 5.533 1.00 0.00 C ATOM 221 NE2 HIS A 20 -2.373 1.163 4.553 1.00 0.00 N ATOM 0 H HIS A 20 -1.177 -2.439 0.585 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.648 -2.980 2.005 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.822 -2.896 3.370 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.936 -1.824 2.304 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.698 0.882 2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.952 0.554 6.538 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.427 2.180 4.618 1.00 0.00 H new ATOM 225 N LEU A 21 -3.512 -0.118 0.546 1.00 0.00 N ATOM 226 CA LEU A 21 -4.255 1.087 0.116 1.00 0.00 C ATOM 227 C LEU A 21 -5.473 0.721 -0.730 1.00 0.00 C ATOM 228 O LEU A 21 -6.579 1.206 -0.470 1.00 0.00 O ATOM 229 CB LEU A 21 -3.277 2.015 -0.633 1.00 0.00 C ATOM 230 CG LEU A 21 -3.945 3.127 -1.453 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.593 4.209 -0.581 1.00 0.00 C ATOM 232 CD2 LEU A 21 -2.933 3.731 -2.430 1.00 0.00 C ATOM 0 H LEU A 21 -2.606 -0.195 0.084 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.649 1.613 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.604 2.472 0.093 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.663 1.410 -1.300 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.760 2.672 -2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.048 4.966 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.359 3.758 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.833 4.673 0.048 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.413 4.520 -3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.094 4.149 -1.873 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.570 2.955 -3.104 1.00 0.00 H new ATOM 234 N GLU A 22 -5.262 -0.177 -1.688 1.00 0.00 N ATOM 235 CA GLU A 22 -6.360 -0.723 -2.508 1.00 0.00 C ATOM 236 C GLU A 22 -7.473 -1.399 -1.684 1.00 0.00 C ATOM 237 O GLU A 22 -8.657 -1.170 -1.928 1.00 0.00 O ATOM 238 CB GLU A 22 -5.844 -1.649 -3.616 1.00 0.00 C ATOM 239 CG GLU A 22 -5.888 -0.942 -4.973 1.00 0.00 C ATOM 240 CD GLU A 22 -7.289 -0.395 -5.309 1.00 0.00 C ATOM 241 OE1 GLU A 22 -7.454 0.742 -5.749 1.00 0.00 O ATOM 242 OE2 GLU A 22 -8.343 -1.184 -5.053 1.00 0.00 O ATOM 0 H GLU A 22 -4.341 -0.548 -1.923 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.822 0.143 -2.982 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.822 -1.957 -3.393 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.450 -2.555 -3.652 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.171 -0.121 -4.975 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.577 -1.638 -5.752 1.00 0.00 H new ATOM 245 N ASN A 23 -7.055 -1.960 -0.550 1.00 0.00 N ATOM 246 CA ASN A 23 -7.972 -2.554 0.455 1.00 0.00 C ATOM 247 C ASN A 23 -8.877 -1.486 1.076 1.00 0.00 C ATOM 248 O ASN A 23 -10.104 -1.646 1.128 1.00 0.00 O ATOM 249 CB ASN A 23 -7.192 -3.241 1.580 1.00 0.00 C ATOM 250 CG ASN A 23 -6.213 -4.333 1.117 1.00 0.00 C ATOM 251 OD1 ASN A 23 -6.123 -4.741 -0.029 1.00 0.00 O ATOM 252 ND2 ASN A 23 -5.457 -4.851 2.063 1.00 0.00 N ATOM 0 H ASN A 23 -6.071 -2.022 -0.290 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.580 -3.290 -0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.634 -2.483 2.131 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.903 -3.683 2.278 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.796 -5.594 1.838 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.533 -4.509 3.021 1.00 0.00 H new ATOM 256 N GLU A 24 -8.269 -0.352 1.452 1.00 0.00 N ATOM 257 CA GLU A 24 -9.003 0.792 2.014 1.00 0.00 C ATOM 258 C GLU A 24 -10.029 1.372 1.041 1.00 0.00 C ATOM 259 O GLU A 24 -11.207 1.359 1.372 1.00 0.00 O ATOM 260 CB GLU A 24 -8.026 1.879 2.497 1.00 0.00 C ATOM 261 CG GLU A 24 -8.341 2.271 3.939 1.00 0.00 C ATOM 262 CD GLU A 24 -8.170 1.085 4.895 1.00 0.00 C ATOM 263 OE1 GLU A 24 -7.089 0.524 5.068 1.00 0.00 O ATOM 264 OE2 GLU A 24 -9.287 0.622 5.493 1.00 0.00 O ATOM 0 H GLU A 24 -7.263 -0.202 1.376 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.565 0.418 2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.001 1.514 2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.097 2.754 1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.685 3.085 4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.363 2.644 4.000 1.00 0.00 H new ATOM 267 N VAL A 25 -9.602 1.647 -0.191 1.00 0.00 N ATOM 268 CA VAL A 25 -10.466 2.049 -1.335 1.00 0.00 C ATOM 269 C VAL A 25 -11.741 1.185 -1.428 1.00 0.00 C ATOM 270 O VAL A 25 -12.827 1.742 -1.542 1.00 0.00 O ATOM 271 CB VAL A 25 -9.665 2.058 -2.655 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.516 2.451 -3.863 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.483 3.037 -2.583 1.00 0.00 C ATOM 0 H VAL A 25 -8.615 1.599 -0.444 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.804 3.069 -1.153 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.312 1.035 -2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.899 2.440 -4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.336 1.742 -3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.920 3.452 -3.713 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.939 3.020 -3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.856 4.044 -2.397 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.815 2.742 -1.774 1.00 0.00 H new ATOM 275 N ALA A 26 -11.596 -0.119 -1.172 1.00 0.00 N ATOM 276 CA ALA A 26 -12.742 -1.057 -1.112 1.00 0.00 C ATOM 277 C ALA A 26 -13.683 -0.744 0.060 1.00 0.00 C ATOM 278 O ALA A 26 -14.728 -0.149 -0.179 1.00 0.00 O ATOM 279 CB ALA A 26 -12.237 -2.501 -1.094 1.00 0.00 C ATOM 0 H ALA A 26 -10.692 -0.560 -1.001 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.343 -0.926 -2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.086 -3.183 -1.050 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.661 -2.696 -1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.603 -2.654 -0.221 1.00 0.00 H new ATOM 281 N ARG A 27 -13.237 -0.949 1.308 1.00 0.00 N ATOM 282 CA ARG A 27 -14.032 -0.620 2.520 1.00 0.00 C ATOM 283 C ARG A 27 -14.595 0.814 2.526 1.00 0.00 C ATOM 284 O ARG A 27 -15.751 1.042 2.895 1.00 0.00 O ATOM 285 CB ARG A 27 -13.191 -0.927 3.766 1.00 0.00 C ATOM 286 CG ARG A 27 -14.009 -0.853 5.049 1.00 0.00 C ATOM 287 CD ARG A 27 -13.333 -1.604 6.196 1.00 0.00 C ATOM 288 NE ARG A 27 -14.218 -1.605 7.368 1.00 0.00 N ATOM 289 CZ ARG A 27 -14.108 -2.406 8.424 1.00 0.00 C ATOM 290 NH1 ARG A 27 -12.923 -2.753 8.882 1.00 0.00 N ATOM 291 NH2 ARG A 27 -15.136 -2.541 9.266 1.00 0.00 N ATOM 0 H ARG A 27 -12.320 -1.345 1.515 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.921 -1.251 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.756 -1.922 3.672 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.362 -0.221 3.825 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -14.150 0.190 5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -15.000 -1.273 4.873 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.111 -2.627 5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -12.383 -1.131 6.445 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.985 -0.932 7.373 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -12.079 -2.407 8.426 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.850 -3.368 9.693 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -16.003 -2.030 9.098 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.054 -3.155 10.077 1.00 0.00 H new ATOM 298 N LEU A 28 -13.822 1.735 1.953 1.00 0.00 N ATOM 299 CA LEU A 28 -14.184 3.134 1.670 1.00 0.00 C ATOM 300 C LEU A 28 -15.367 3.251 0.697 1.00 0.00 C ATOM 301 O LEU A 28 -16.376 3.871 1.012 1.00 0.00 O ATOM 302 CB LEU A 28 -12.925 3.868 1.179 1.00 0.00 C ATOM 303 CG LEU A 28 -13.184 5.145 0.381 1.00 0.00 C ATOM 304 CD1 LEU A 28 -13.717 6.267 1.273 1.00 0.00 C ATOM 305 CD2 LEU A 28 -11.908 5.592 -0.332 1.00 0.00 C ATOM 0 H LEU A 28 -12.871 1.518 1.655 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.538 3.611 2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.310 4.118 2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.344 3.184 0.561 1.00 0.00 H new ATOM 0 HG LEU A 28 -13.948 4.923 -0.364 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -13.890 7.159 0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -14.654 5.952 1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -12.988 6.490 2.052 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.107 6.503 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.128 5.785 0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.578 4.808 -1.013 1.00 0.00 H new ATOM 307 N LYS A 29 -15.234 2.673 -0.497 1.00 0.00 N ATOM 308 CA LYS A 29 -16.317 2.684 -1.499 1.00 0.00 C ATOM 309 C LYS A 29 -17.579 1.932 -1.021 1.00 0.00 C ATOM 310 O LYS A 29 -18.691 2.362 -1.305 1.00 0.00 O ATOM 311 CB LYS A 29 -15.761 2.124 -2.813 1.00 0.00 C ATOM 312 CG LYS A 29 -16.392 2.854 -4.001 1.00 0.00 C ATOM 313 CD LYS A 29 -15.360 3.098 -5.097 1.00 0.00 C ATOM 314 CE LYS A 29 -15.948 3.870 -6.289 1.00 0.00 C ATOM 315 NZ LYS A 29 -16.328 5.234 -5.893 1.00 0.00 N ATOM 0 H LYS A 29 -14.389 2.189 -0.801 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.651 3.710 -1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.677 2.240 -2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.969 1.056 -2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -17.219 2.265 -4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.809 3.805 -3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.520 3.656 -4.684 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.968 2.142 -5.444 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.217 3.912 -7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.820 3.342 -6.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.546 5.794 -6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -17.166 5.196 -5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.541 5.678 -5.378 1.00 0.00 H new ATOM 320 N LYS A 30 -17.381 1.000 -0.091 1.00 0.00 N ATOM 321 CA LYS A 30 -18.459 0.322 0.662 1.00 0.00 C ATOM 322 C LYS A 30 -19.189 1.243 1.656 1.00 0.00 C ATOM 323 O LYS A 30 -20.355 1.014 1.979 1.00 0.00 O ATOM 324 CB LYS A 30 -17.961 -0.924 1.402 1.00 0.00 C ATOM 325 CG LYS A 30 -17.919 -2.241 0.602 1.00 0.00 C ATOM 326 CD LYS A 30 -16.775 -2.352 -0.415 1.00 0.00 C ATOM 327 CE LYS A 30 -16.474 -3.808 -0.823 1.00 0.00 C ATOM 328 NZ LYS A 30 -15.298 -4.331 -0.111 1.00 0.00 N ATOM 0 H LYS A 30 -16.449 0.681 0.173 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.174 0.021 -0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.956 -0.720 1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.597 -1.077 2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.842 -3.071 1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.866 -2.357 0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.029 -1.776 -1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -15.875 -1.905 0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -17.340 -4.434 -0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.303 -3.859 -1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.716 -4.890 -0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.736 -3.539 0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.609 -4.934 0.677 1.00 0.00 H new