USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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= -0.104 X(o=-0.1,f=0) USER MOD Single : A 23 ASN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.0223) USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00106) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.534 -1.137 -1.918 1.00 0.00 N ATOM 199 CA TYR A 19 -1.232 -2.408 -2.217 1.00 0.00 C ATOM 200 C TYR A 19 -2.259 -2.744 -1.108 1.00 0.00 C ATOM 201 O TYR A 19 -3.362 -3.203 -1.405 1.00 0.00 O ATOM 202 CB TYR A 19 -0.176 -3.505 -2.304 1.00 0.00 C ATOM 203 CG TYR A 19 -0.457 -4.603 -3.327 1.00 0.00 C ATOM 204 CD1 TYR A 19 -0.711 -4.259 -4.669 1.00 0.00 C ATOM 205 CD2 TYR A 19 -0.336 -5.949 -2.917 1.00 0.00 C ATOM 206 CE1 TYR A 19 -0.867 -5.277 -5.622 1.00 0.00 C ATOM 207 CE2 TYR A 19 -0.483 -6.971 -3.866 1.00 0.00 C ATOM 208 CZ TYR A 19 -0.761 -6.623 -5.204 1.00 0.00 C ATOM 209 OH TYR A 19 -0.971 -7.597 -6.122 1.00 0.00 O ATOM 0 HA TYR A 19 -1.778 -2.323 -3.156 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.783 -3.045 -2.544 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.072 -3.965 -1.321 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.785 -3.222 -4.962 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.132 -6.189 -1.884 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.064 -5.036 -6.656 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.385 -8.007 -3.577 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.865 -8.474 -5.698 1.00 0.00 H new ATOM 212 N HIS A 20 -1.923 -2.397 0.131 1.00 0.00 N ATOM 213 CA HIS A 20 -2.810 -2.470 1.309 1.00 0.00 C ATOM 214 C HIS A 20 -3.914 -1.385 1.302 1.00 0.00 C ATOM 215 O HIS A 20 -5.047 -1.641 1.702 1.00 0.00 O ATOM 216 CB HIS A 20 -1.865 -2.433 2.533 1.00 0.00 C ATOM 217 CG HIS A 20 -2.404 -1.789 3.813 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.937 -2.393 4.862 1.00 0.00 N ATOM 219 CD2 HIS A 20 -2.431 -0.475 4.054 1.00 0.00 C ATOM 220 CE1 HIS A 20 -3.324 -1.476 5.728 1.00 0.00 C ATOM 221 NE2 HIS A 20 -3.032 -0.305 5.243 1.00 0.00 N ATOM 0 H HIS A 20 -0.994 -2.043 0.360 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.400 -3.386 1.322 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.574 -3.457 2.767 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.958 -1.902 2.244 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.043 0.303 3.414 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.802 -1.665 6.678 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -3.227 0.591 5.690 1.00 0.00 H new ATOM 225 N LEU A 21 -3.627 -0.239 0.692 1.00 0.00 N ATOM 226 CA LEU A 21 -4.520 0.936 0.568 1.00 0.00 C ATOM 227 C LEU A 21 -5.712 0.648 -0.352 1.00 0.00 C ATOM 228 O LEU A 21 -6.840 1.017 -0.031 1.00 0.00 O ATOM 229 CB LEU A 21 -3.684 2.129 0.082 1.00 0.00 C ATOM 230 CG LEU A 21 -4.484 3.290 -0.519 1.00 0.00 C ATOM 231 CD1 LEU A 21 -5.242 4.086 0.554 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.574 4.180 -1.366 1.00 0.00 C ATOM 0 H LEU A 21 -2.723 -0.085 0.245 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.952 1.175 1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.100 2.508 0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.974 1.774 -0.665 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.247 2.871 -1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.794 4.898 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.938 3.427 1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.532 4.499 1.271 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.156 5.000 -1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.777 4.583 -0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.140 3.592 -2.174 1.00 0.00 H new ATOM 234 N GLU A 22 -5.426 -0.014 -1.479 1.00 0.00 N ATOM 235 CA GLU A 22 -6.488 -0.470 -2.417 1.00 0.00 C ATOM 236 C GLU A 22 -7.583 -1.281 -1.713 1.00 0.00 C ATOM 237 O GLU A 22 -8.774 -1.068 -1.963 1.00 0.00 O ATOM 238 CB GLU A 22 -5.845 -1.264 -3.550 1.00 0.00 C ATOM 239 CG GLU A 22 -6.231 -0.648 -4.898 1.00 0.00 C ATOM 240 CD GLU A 22 -5.546 -1.335 -6.070 1.00 0.00 C ATOM 241 OE1 GLU A 22 -6.159 -1.737 -7.056 1.00 0.00 O ATOM 242 OE2 GLU A 22 -4.198 -1.484 -6.005 1.00 0.00 O ATOM 0 H GLU A 22 -4.478 -0.250 -1.773 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.986 0.409 -2.827 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.761 -1.264 -3.437 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.170 -2.304 -3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.312 -0.710 -5.026 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.970 0.410 -4.898 1.00 0.00 H new ATOM 245 N ASN A 23 -7.186 -1.998 -0.663 1.00 0.00 N ATOM 246 CA ASN A 23 -8.115 -2.745 0.216 1.00 0.00 C ATOM 247 C ASN A 23 -9.039 -1.805 1.008 1.00 0.00 C ATOM 248 O ASN A 23 -10.246 -2.033 1.088 1.00 0.00 O ATOM 249 CB ASN A 23 -7.291 -3.629 1.168 1.00 0.00 C ATOM 250 CG ASN A 23 -8.062 -4.837 1.652 1.00 0.00 C ATOM 251 OD1 ASN A 23 -9.185 -4.636 2.330 1.00 0.00 O flip ATOM 252 ND2 ASN A 23 -7.702 -5.985 1.422 1.00 0.00 N flip ATOM 0 H ASN A 23 -6.208 -2.084 -0.388 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.760 -3.366 -0.405 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.386 -3.960 0.659 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.975 -3.036 2.026 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.841 -6.155 0.902 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.263 -6.771 1.750 1.00 0.00 H new ATOM 256 N GLU A 24 -8.475 -0.746 1.607 1.00 0.00 N ATOM 257 CA GLU A 24 -9.264 0.303 2.313 1.00 0.00 C ATOM 258 C GLU A 24 -10.243 1.037 1.394 1.00 0.00 C ATOM 259 O GLU A 24 -11.432 1.131 1.725 1.00 0.00 O ATOM 260 CB GLU A 24 -8.356 1.316 2.999 1.00 0.00 C ATOM 261 CG GLU A 24 -7.998 0.904 4.440 1.00 0.00 C ATOM 262 CD GLU A 24 -7.269 -0.437 4.491 1.00 0.00 C ATOM 263 OE1 GLU A 24 -6.137 -0.581 4.047 1.00 0.00 O ATOM 264 OE2 GLU A 24 -7.977 -1.489 4.942 1.00 0.00 O ATOM 0 H GLU A 24 -7.468 -0.583 1.622 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.849 -0.228 3.064 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.440 1.430 2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.848 2.289 3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.372 1.674 4.891 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.909 0.844 5.036 1.00 0.00 H new ATOM 267 N VAL A 25 -9.753 1.477 0.242 1.00 0.00 N ATOM 268 CA VAL A 25 -10.566 2.039 -0.864 1.00 0.00 C ATOM 269 C VAL A 25 -11.781 1.137 -1.132 1.00 0.00 C ATOM 270 O VAL A 25 -12.883 1.667 -1.136 1.00 0.00 O ATOM 271 CB VAL A 25 -9.733 2.258 -2.143 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.573 2.864 -3.275 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.547 3.183 -1.893 1.00 0.00 C ATOM 0 H VAL A 25 -8.755 1.459 0.031 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.921 3.022 -0.556 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.377 1.270 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.948 3.002 -4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.398 2.193 -3.515 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.970 3.828 -2.957 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.985 3.312 -2.818 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.908 4.152 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.899 2.747 -1.133 1.00 0.00 H new ATOM 275 N ALA A 26 -11.601 -0.182 -1.102 1.00 0.00 N ATOM 276 CA ALA A 26 -12.713 -1.143 -1.208 1.00 0.00 C ATOM 277 C ALA A 26 -13.712 -1.006 -0.037 1.00 0.00 C ATOM 278 O ALA A 26 -14.770 -0.463 -0.294 1.00 0.00 O ATOM 279 CB ALA A 26 -12.194 -2.574 -1.342 1.00 0.00 C ATOM 0 H ALA A 26 -10.685 -0.620 -1.004 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.262 -0.903 -2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.037 -3.261 -1.418 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.578 -2.655 -2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.597 -2.828 -0.466 1.00 0.00 H new ATOM 281 N ARG A 27 -13.294 -1.237 1.212 1.00 0.00 N ATOM 282 CA ARG A 27 -14.149 -1.068 2.412 1.00 0.00 C ATOM 283 C ARG A 27 -14.928 0.276 2.427 1.00 0.00 C ATOM 284 O ARG A 27 -16.136 0.272 2.640 1.00 0.00 O ATOM 285 CB ARG A 27 -13.331 -1.275 3.695 1.00 0.00 C ATOM 286 CG ARG A 27 -14.114 -1.125 5.009 1.00 0.00 C ATOM 287 CD ARG A 27 -15.349 -2.032 5.109 1.00 0.00 C ATOM 288 NE ARG A 27 -16.539 -1.190 5.314 1.00 0.00 N ATOM 289 CZ ARG A 27 -17.565 -1.457 6.112 1.00 0.00 C ATOM 290 NH1 ARG A 27 -17.988 -2.703 6.300 1.00 0.00 N ATOM 291 NH2 ARG A 27 -18.428 -0.495 6.404 1.00 0.00 N ATOM 0 H ARG A 27 -12.348 -1.549 1.430 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.914 -1.843 2.367 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.889 -2.271 3.667 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.507 -0.561 3.699 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.448 -1.343 5.844 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -14.429 -0.087 5.115 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -15.457 -2.624 4.200 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -15.236 -2.734 5.935 1.00 0.00 H new ATOM 0 HE ARG A 27 -16.579 -0.315 4.791 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -17.522 -3.477 5.826 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -18.779 -2.885 6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -18.300 0.440 6.016 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -19.220 -0.689 7.016 1.00 0.00 H new ATOM 298 N LEU A 28 -14.258 1.340 2.019 1.00 0.00 N ATOM 299 CA LEU A 28 -14.792 2.693 1.804 1.00 0.00 C ATOM 300 C LEU A 28 -15.829 2.744 0.643 1.00 0.00 C ATOM 301 O LEU A 28 -16.986 3.092 0.843 1.00 0.00 O ATOM 302 CB LEU A 28 -13.574 3.592 1.570 1.00 0.00 C ATOM 303 CG LEU A 28 -13.846 4.890 0.801 1.00 0.00 C ATOM 304 CD1 LEU A 28 -14.562 5.924 1.675 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.545 5.468 0.248 1.00 0.00 C ATOM 0 H LEU A 28 -13.260 1.289 1.813 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.358 3.039 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -13.143 3.848 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.822 3.020 1.027 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.505 4.647 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.738 6.831 1.096 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.516 5.518 2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.943 6.161 2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.758 6.389 -0.295 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.863 5.681 1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.085 4.747 -0.427 1.00 0.00 H new ATOM 307 N LYS A 29 -15.388 2.379 -0.549 1.00 0.00 N ATOM 308 CA LYS A 29 -16.196 2.357 -1.772 1.00 0.00 C ATOM 309 C LYS A 29 -17.400 1.390 -1.616 1.00 0.00 C ATOM 310 O LYS A 29 -18.460 1.717 -2.100 1.00 0.00 O ATOM 311 CB LYS A 29 -15.348 1.960 -2.982 1.00 0.00 C ATOM 312 CG LYS A 29 -15.696 2.658 -4.303 1.00 0.00 C ATOM 313 CD LYS A 29 -17.190 2.584 -4.626 1.00 0.00 C ATOM 314 CE LYS A 29 -17.578 2.905 -6.066 1.00 0.00 C ATOM 315 NZ LYS A 29 -17.210 1.763 -6.913 1.00 0.00 N ATOM 0 H LYS A 29 -14.426 2.078 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.579 3.364 -1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.302 2.163 -2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.439 0.884 -3.127 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.390 3.703 -4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -15.129 2.200 -5.113 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -17.543 1.580 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -17.719 3.271 -3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -18.648 3.099 -6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -17.068 3.807 -6.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.788 2.109 -7.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.522 1.166 -6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -18.060 1.204 -7.130 1.00 0.00 H new ATOM 320 N LYS A 30 -17.293 0.337 -0.804 1.00 0.00 N ATOM 321 CA LYS A 30 -18.429 -0.540 -0.461 1.00 0.00 C ATOM 322 C LYS A 30 -19.667 0.276 -0.008 1.00 0.00 C ATOM 323 O LYS A 30 -20.772 0.026 -0.489 1.00 0.00 O ATOM 324 CB LYS A 30 -18.045 -1.567 0.614 1.00 0.00 C ATOM 325 CG LYS A 30 -16.899 -2.519 0.202 1.00 0.00 C ATOM 326 CD LYS A 30 -17.302 -3.681 -0.718 1.00 0.00 C ATOM 327 CE LYS A 30 -16.067 -4.325 -1.361 1.00 0.00 C ATOM 328 NZ LYS A 30 -15.666 -3.535 -2.535 1.00 0.00 N ATOM 0 H LYS A 30 -16.416 0.062 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.694 -1.080 -1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.753 -1.036 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.924 -2.161 0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.127 -1.934 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.451 -2.933 1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.851 -4.429 -0.146 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.974 -3.318 -1.496 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.249 -4.370 -0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.289 -5.351 -1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.839 -3.977 -2.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -16.452 -3.500 -3.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.423 -2.569 -2.237 1.00 0.00 H new