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 Set 1.1: A 29 LYS NZ :NH3+ -169:sc= -0.687 (180deg=-1.03) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.139 F(o=-0.82,f=-0.14) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.697 -2.466 -2.383 1.00 0.00 N ATOM 199 CA TYR A 19 -1.411 -3.734 -2.135 1.00 0.00 C ATOM 200 C TYR A 19 -2.477 -3.619 -1.033 1.00 0.00 C ATOM 201 O TYR A 19 -3.632 -3.988 -1.263 1.00 0.00 O ATOM 202 CB TYR A 19 -0.399 -4.836 -1.821 1.00 0.00 C ATOM 203 CG TYR A 19 0.429 -5.343 -3.014 1.00 0.00 C ATOM 204 CD1 TYR A 19 0.810 -4.501 -4.082 1.00 0.00 C ATOM 205 CD2 TYR A 19 0.823 -6.694 -2.983 1.00 0.00 C ATOM 206 CE1 TYR A 19 1.605 -5.011 -5.129 1.00 0.00 C ATOM 207 CE2 TYR A 19 1.608 -7.214 -4.030 1.00 0.00 C ATOM 208 CZ TYR A 19 1.985 -6.368 -5.085 1.00 0.00 C ATOM 209 OH TYR A 19 2.762 -6.869 -6.086 1.00 0.00 O ATOM 0 HA TYR A 19 -1.956 -3.991 -3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.286 -4.467 -1.058 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.933 -5.682 -1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.493 -3.469 -4.097 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.525 -7.328 -2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.916 -4.377 -5.946 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.916 -8.249 -4.022 1.00 0.00 H new ATOM 0 HH TYR A 19 2.942 -7.817 -5.917 1.00 0.00 H new ATOM 212 N HIS A 20 -2.154 -2.977 0.086 1.00 0.00 N ATOM 213 CA HIS A 20 -3.155 -2.680 1.140 1.00 0.00 C ATOM 214 C HIS A 20 -4.153 -1.576 0.736 1.00 0.00 C ATOM 215 O HIS A 20 -5.263 -1.489 1.253 1.00 0.00 O ATOM 216 CB HIS A 20 -2.523 -2.434 2.522 1.00 0.00 C ATOM 217 CG HIS A 20 -1.781 -1.116 2.794 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.161 0.123 2.472 1.00 0.00 N flip ATOM 219 CD2 HIS A 20 -0.724 -0.985 3.600 1.00 0.00 C flip ATOM 220 CE1 HIS A 20 -1.327 0.990 3.029 1.00 0.00 C flip ATOM 221 NE2 HIS A 20 -0.467 0.305 3.764 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.212 -2.648 0.298 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.746 -3.591 1.241 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.317 -2.520 3.264 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.822 -3.247 2.709 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.169 -1.798 4.045 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.346 2.063 2.905 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.266 0.700 4.354 1.00 0.00 H new ATOM 225 N LEU A 21 -3.763 -0.800 -0.277 1.00 0.00 N ATOM 226 CA LEU A 21 -4.554 0.295 -0.863 1.00 0.00 C ATOM 227 C LEU A 21 -5.811 -0.228 -1.554 1.00 0.00 C ATOM 228 O LEU A 21 -6.906 0.164 -1.156 1.00 0.00 O ATOM 229 CB LEU A 21 -3.674 1.133 -1.794 1.00 0.00 C ATOM 230 CG LEU A 21 -4.418 2.225 -2.559 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.788 3.410 -1.659 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.597 2.676 -3.767 1.00 0.00 C ATOM 0 H LEU A 21 -2.857 -0.917 -0.731 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.903 0.946 -0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.882 1.595 -1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.192 0.469 -2.511 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.357 1.802 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.315 4.162 -2.246 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.431 3.065 -0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.881 3.847 -1.241 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.138 3.455 -4.304 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.638 3.068 -3.429 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.429 1.827 -4.430 1.00 0.00 H new ATOM 234 N GLU A 22 -5.664 -1.264 -2.376 1.00 0.00 N ATOM 235 CA GLU A 22 -6.833 -1.910 -3.031 1.00 0.00 C ATOM 236 C GLU A 22 -7.854 -2.501 -2.031 1.00 0.00 C ATOM 237 O GLU A 22 -9.050 -2.547 -2.310 1.00 0.00 O ATOM 238 CB GLU A 22 -6.390 -2.964 -4.068 1.00 0.00 C ATOM 239 CG GLU A 22 -5.763 -4.234 -3.458 1.00 0.00 C ATOM 240 CD GLU A 22 -5.431 -5.328 -4.476 1.00 0.00 C ATOM 241 OE1 GLU A 22 -5.004 -6.424 -4.132 1.00 0.00 O ATOM 242 OE2 GLU A 22 -5.622 -5.064 -5.792 1.00 0.00 O ATOM 0 H GLU A 22 -4.764 -1.681 -2.612 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.356 -1.111 -3.557 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.254 -3.252 -4.667 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.669 -2.508 -4.747 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.850 -3.956 -2.931 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.449 -4.642 -2.715 1.00 0.00 H new ATOM 245 N ASN A 23 -7.352 -2.843 -0.850 1.00 0.00 N ATOM 246 CA ASN A 23 -8.165 -3.365 0.260 1.00 0.00 C ATOM 247 C ASN A 23 -8.847 -2.218 1.046 1.00 0.00 C ATOM 248 O ASN A 23 -10.070 -2.213 1.183 1.00 0.00 O ATOM 249 CB ASN A 23 -7.268 -4.216 1.170 1.00 0.00 C ATOM 250 CG ASN A 23 -8.105 -5.177 2.015 1.00 0.00 C ATOM 251 OD1 ASN A 23 -8.822 -4.816 2.925 1.00 0.00 O ATOM 252 ND2 ASN A 23 -8.042 -6.448 1.678 1.00 0.00 N ATOM 0 H ASN A 23 -6.360 -2.768 -0.626 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.966 -3.988 -0.138 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.559 -4.781 0.564 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.684 -3.567 1.822 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.598 -7.138 2.183 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.437 -6.743 0.912 1.00 0.00 H new ATOM 256 N GLU A 24 -8.071 -1.185 1.391 1.00 0.00 N ATOM 257 CA GLU A 24 -8.603 0.012 2.082 1.00 0.00 C ATOM 258 C GLU A 24 -9.620 0.784 1.224 1.00 0.00 C ATOM 259 O GLU A 24 -10.734 0.981 1.696 1.00 0.00 O ATOM 260 CB GLU A 24 -7.510 0.924 2.657 1.00 0.00 C ATOM 261 CG GLU A 24 -6.759 1.754 1.604 1.00 0.00 C ATOM 262 CD GLU A 24 -5.802 2.787 2.167 1.00 0.00 C ATOM 263 OE1 GLU A 24 -4.864 2.509 2.909 1.00 0.00 O ATOM 264 OE2 GLU A 24 -5.953 4.046 1.698 1.00 0.00 O ATOM 0 H GLU A 24 -7.069 -1.147 1.206 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.148 -0.370 2.945 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.963 1.601 3.381 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.791 0.311 3.200 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.200 1.076 0.959 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.490 2.262 0.975 1.00 0.00 H new ATOM 267 N VAL A 25 -9.299 1.027 -0.053 1.00 0.00 N ATOM 268 CA VAL A 25 -10.170 1.664 -1.063 1.00 0.00 C ATOM 269 C VAL A 25 -11.552 0.989 -1.122 1.00 0.00 C ATOM 270 O VAL A 25 -12.561 1.684 -1.208 1.00 0.00 O ATOM 271 CB VAL A 25 -9.481 1.735 -2.442 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.390 2.197 -3.584 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.326 2.726 -2.386 1.00 0.00 C ATOM 0 H VAL A 25 -8.386 0.776 -0.432 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.343 2.694 -0.752 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.163 0.713 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.823 2.217 -4.515 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.228 1.507 -3.684 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.767 3.196 -3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.841 2.775 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.706 3.713 -2.120 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.604 2.401 -1.637 1.00 0.00 H new ATOM 275 N ALA A 26 -11.566 -0.325 -0.909 1.00 0.00 N ATOM 276 CA ALA A 26 -12.806 -1.101 -0.791 1.00 0.00 C ATOM 277 C ALA A 26 -13.627 -0.618 0.428 1.00 0.00 C ATOM 278 O ALA A 26 -14.531 0.196 0.233 1.00 0.00 O ATOM 279 CB ALA A 26 -12.506 -2.598 -0.756 1.00 0.00 C ATOM 0 H ALA A 26 -10.719 -0.885 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.423 -0.933 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.439 -3.154 -0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.996 -2.888 -1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.869 -2.821 0.100 1.00 0.00 H new ATOM 281 N ARG A 27 -13.185 -0.902 1.648 1.00 0.00 N ATOM 282 CA ARG A 27 -13.850 -0.423 2.876 1.00 0.00 C ATOM 283 C ARG A 27 -14.152 1.087 2.891 1.00 0.00 C ATOM 284 O ARG A 27 -15.234 1.515 3.273 1.00 0.00 O ATOM 285 CB ARG A 27 -13.014 -0.850 4.093 1.00 0.00 C ATOM 286 CG ARG A 27 -13.722 -0.601 5.431 1.00 0.00 C ATOM 287 CD ARG A 27 -15.042 -1.377 5.556 1.00 0.00 C ATOM 288 NE ARG A 27 -15.150 -1.733 6.974 1.00 0.00 N ATOM 289 CZ ARG A 27 -16.251 -2.042 7.655 1.00 0.00 C ATOM 290 NH1 ARG A 27 -17.393 -2.367 7.081 1.00 0.00 N ATOM 291 NH2 ARG A 27 -16.315 -1.610 8.911 1.00 0.00 N ATOM 0 H ARG A 27 -12.356 -1.470 1.824 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.834 -0.889 2.913 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.775 -1.910 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.068 -0.309 4.084 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.059 -0.887 6.247 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -13.920 0.465 5.540 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -15.888 -0.767 5.238 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -15.036 -2.267 4.927 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.277 -1.745 7.502 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -17.464 -2.391 6.064 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -18.205 -2.595 7.654 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -15.544 -1.071 9.305 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.135 -1.817 9.480 1.00 0.00 H new ATOM 298 N LEU A 28 -13.225 1.852 2.309 1.00 0.00 N ATOM 299 CA LEU A 28 -13.354 3.293 2.034 1.00 0.00 C ATOM 300 C LEU A 28 -14.596 3.624 1.183 1.00 0.00 C ATOM 301 O LEU A 28 -15.513 4.290 1.661 1.00 0.00 O ATOM 302 CB LEU A 28 -12.033 3.785 1.422 1.00 0.00 C ATOM 303 CG LEU A 28 -12.127 5.095 0.644 1.00 0.00 C ATOM 304 CD1 LEU A 28 -12.348 6.286 1.579 1.00 0.00 C ATOM 305 CD2 LEU A 28 -10.865 5.332 -0.190 1.00 0.00 C ATOM 0 H LEU A 28 -12.328 1.474 2.003 1.00 0.00 H new ATOM 0 HA LEU A 28 -13.526 3.834 2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -11.303 3.908 2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.649 3.012 0.756 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.985 5.008 -0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -12.410 7.203 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.276 6.146 2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.515 6.359 2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.959 6.272 -0.734 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.997 5.379 0.468 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.739 4.514 -0.899 1.00 0.00 H new ATOM 307 N LYS A 29 -14.664 3.115 -0.049 1.00 0.00 N ATOM 308 CA LYS A 29 -15.834 3.356 -0.911 1.00 0.00 C ATOM 309 C LYS A 29 -17.130 2.730 -0.347 1.00 0.00 C ATOM 310 O LYS A 29 -18.213 3.244 -0.591 1.00 0.00 O ATOM 311 CB LYS A 29 -15.520 3.049 -2.381 1.00 0.00 C ATOM 312 CG LYS A 29 -16.270 1.891 -3.056 1.00 0.00 C ATOM 313 CD LYS A 29 -15.773 0.558 -2.504 1.00 0.00 C ATOM 314 CE LYS A 29 -16.313 -0.658 -3.244 1.00 0.00 C ATOM 315 NZ LYS A 29 -15.188 -1.606 -3.271 1.00 0.00 N ATOM 0 H LYS A 29 -13.936 2.540 -0.472 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.057 4.423 -0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -15.713 3.953 -2.959 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.452 2.844 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -17.341 1.990 -2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.118 1.927 -4.135 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.684 0.542 -2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -16.052 0.485 -1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -17.177 -1.082 -2.732 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.636 -0.397 -4.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.409 -2.389 -3.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.330 -1.118 -3.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.028 -1.982 -2.315 1.00 0.00 H new ATOM 320 N LYS A 30 -16.993 1.715 0.517 1.00 0.00 N ATOM 321 CA LYS A 30 -18.131 1.140 1.267 1.00 0.00 C ATOM 322 C LYS A 30 -18.826 2.148 2.204 1.00 0.00 C ATOM 323 O LYS A 30 -20.021 2.005 2.484 1.00 0.00 O ATOM 324 CB LYS A 30 -17.756 -0.106 2.079 1.00 0.00 C ATOM 325 CG LYS A 30 -17.947 -1.451 1.356 1.00 0.00 C ATOM 326 CD LYS A 30 -16.678 -1.905 0.629 1.00 0.00 C ATOM 327 CE LYS A 30 -16.560 -3.429 0.477 1.00 0.00 C ATOM 328 NZ LYS A 30 -16.933 -3.846 -0.878 1.00 0.00 N ATOM 0 H LYS A 30 -16.099 1.268 0.719 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.832 0.854 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.712 -0.021 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.352 -0.116 2.992 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -18.240 -2.212 2.080 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.762 -1.363 0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.654 -1.448 -0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -15.808 -1.535 1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.538 -3.743 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -17.204 -3.923 1.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.846 -4.879 -0.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -17.916 -3.565 -1.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.302 -3.390 -1.568 1.00 0.00 H new