USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 125 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 16 ASN : amide:sc= -0.0658 X(o=-0.066,f=-0.066) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0792 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -108:sc= 0.221 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 -1.362 0.252 -9.125 1.00 0.00 N ATOM 225 CA LEU A 15 -1.942 -1.070 -8.704 1.00 0.00 C ATOM 226 C LEU A 15 -3.113 -1.434 -9.641 1.00 0.00 C ATOM 227 O LEU A 15 -3.474 -0.657 -10.516 1.00 0.00 O ATOM 228 CB LEU A 15 -2.428 -0.975 -7.245 1.00 0.00 C ATOM 229 CG LEU A 15 -1.343 -1.521 -6.303 1.00 0.00 C ATOM 230 CD1 LEU A 15 -1.489 -0.888 -4.917 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.466 -3.043 -6.181 1.00 0.00 C ATOM 0 HA LEU A 15 -1.182 -1.848 -8.770 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.654 0.061 -6.993 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.351 -1.542 -7.121 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.365 -1.272 -6.716 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.717 -1.280 -4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.383 0.194 -4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.471 -1.127 -4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.692 -3.418 -5.511 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.447 -3.298 -5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.346 -3.498 -7.164 1.00 0.00 H new ATOM 243 N ASN A 16 -3.696 -2.611 -9.479 1.00 0.00 N ATOM 244 CA ASN A 16 -4.831 -3.023 -10.383 1.00 0.00 C ATOM 245 C ASN A 16 -6.000 -3.634 -9.574 1.00 0.00 C ATOM 246 O ASN A 16 -6.950 -2.932 -9.269 1.00 0.00 O ATOM 247 CB ASN A 16 -4.318 -4.013 -11.450 1.00 0.00 C ATOM 248 CG ASN A 16 -3.284 -3.324 -12.352 1.00 0.00 C ATOM 249 OD1 ASN A 16 -3.640 -2.688 -13.323 1.00 0.00 O ATOM 250 ND2 ASN A 16 -2.011 -3.417 -12.070 1.00 0.00 N ATOM 0 H ASN A 16 -3.437 -3.295 -8.768 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.214 -2.134 -10.885 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.870 -4.881 -10.967 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.151 -4.377 -12.051 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.322 -2.956 -12.665 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.707 -3.950 -11.255 1.00 0.00 H new ATOM 257 N SER A 17 -5.961 -4.923 -9.240 1.00 0.00 N ATOM 258 CA SER A 17 -7.103 -5.548 -8.474 1.00 0.00 C ATOM 259 C SER A 17 -6.599 -6.652 -7.541 1.00 0.00 C ATOM 260 O SER A 17 -6.640 -6.505 -6.334 1.00 0.00 O ATOM 261 CB SER A 17 -8.154 -6.105 -9.457 1.00 0.00 C ATOM 262 OG SER A 17 -7.517 -6.888 -10.466 1.00 0.00 O ATOM 0 H SER A 17 -5.194 -5.557 -9.465 1.00 0.00 H new ATOM 0 HA SER A 17 -7.568 -4.778 -7.858 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.880 -6.714 -8.918 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.704 -5.284 -9.917 1.00 0.00 H new ATOM 0 HG SER A 17 -8.193 -7.238 -11.084 1.00 0.00 H new ATOM 268 N MET A 18 -6.121 -7.735 -8.101 1.00 0.00 N ATOM 269 CA MET A 18 -5.579 -8.890 -7.281 1.00 0.00 C ATOM 270 C MET A 18 -4.365 -8.445 -6.438 1.00 0.00 C ATOM 271 O MET A 18 -4.102 -8.981 -5.373 1.00 0.00 O ATOM 272 CB MET A 18 -5.172 -10.044 -8.215 1.00 0.00 C ATOM 273 CG MET A 18 -5.312 -11.387 -7.486 1.00 0.00 C ATOM 274 SD MET A 18 -7.021 -11.975 -7.616 1.00 0.00 S ATOM 275 CE MET A 18 -6.817 -12.960 -9.121 1.00 0.00 C ATOM 0 H MET A 18 -6.078 -7.880 -9.110 1.00 0.00 H new ATOM 0 HA MET A 18 -6.362 -9.229 -6.602 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.799 -10.039 -9.107 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.143 -9.907 -8.547 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.631 -12.120 -7.919 1.00 0.00 H new ATOM 0 HG3 MET A 18 -5.035 -11.274 -6.438 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.769 -13.421 -9.386 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.487 -12.316 -9.936 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.073 -13.737 -8.949 1.00 0.00 H new ATOM 285 N GLU A 19 -3.661 -7.454 -6.912 1.00 0.00 N ATOM 286 CA GLU A 19 -2.473 -6.890 -6.191 1.00 0.00 C ATOM 287 C GLU A 19 -2.923 -5.768 -5.238 1.00 0.00 C ATOM 288 O GLU A 19 -2.379 -5.620 -4.156 1.00 0.00 O ATOM 289 CB GLU A 19 -1.433 -6.345 -7.201 1.00 0.00 C ATOM 290 CG GLU A 19 -2.063 -5.429 -8.279 1.00 0.00 C ATOM 291 CD GLU A 19 -2.306 -6.206 -9.580 1.00 0.00 C ATOM 292 OE1 GLU A 19 -3.372 -6.791 -9.710 1.00 0.00 O ATOM 293 OE2 GLU A 19 -1.434 -6.186 -10.430 1.00 0.00 O ATOM 0 H GLU A 19 -3.864 -6.994 -7.799 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.007 -7.686 -5.611 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.667 -5.789 -6.661 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.934 -7.182 -7.689 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.005 -5.022 -7.912 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.405 -4.582 -8.473 1.00 0.00 H new ATOM 300 N ARG A 20 -3.906 -4.975 -5.639 1.00 0.00 N ATOM 301 CA ARG A 20 -4.394 -3.847 -4.773 1.00 0.00 C ATOM 302 C ARG A 20 -5.275 -4.332 -3.622 1.00 0.00 C ATOM 303 O ARG A 20 -5.339 -3.693 -2.596 1.00 0.00 O ATOM 304 CB ARG A 20 -5.151 -2.811 -5.618 1.00 0.00 C ATOM 305 CG ARG A 20 -5.032 -1.424 -4.965 1.00 0.00 C ATOM 306 CD ARG A 20 -6.369 -0.682 -5.062 1.00 0.00 C ATOM 307 NE ARG A 20 -7.179 -0.940 -3.829 1.00 0.00 N ATOM 308 CZ ARG A 20 -8.269 -1.664 -3.893 1.00 0.00 C ATOM 309 NH1 ARG A 20 -9.330 -1.198 -4.506 1.00 0.00 N ATOM 310 NH2 ARG A 20 -8.297 -2.847 -3.333 1.00 0.00 N ATOM 0 H ARG A 20 -4.389 -5.066 -6.533 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.513 -3.382 -4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.744 -2.784 -6.629 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.200 -3.094 -5.704 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.740 -1.529 -3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.250 -0.847 -5.458 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.195 0.388 -5.177 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.917 -1.013 -5.945 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.881 -0.550 -2.935 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.307 -0.272 -4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.179 -1.761 -4.556 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.472 -3.202 -2.849 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.144 -3.414 -3.381 1.00 0.00 H new ATOM 324 N VAL A 21 -5.923 -5.446 -3.780 1.00 0.00 N ATOM 325 CA VAL A 21 -6.792 -6.019 -2.683 1.00 0.00 C ATOM 326 C VAL A 21 -5.904 -6.479 -1.511 1.00 0.00 C ATOM 327 O VAL A 21 -6.252 -6.288 -0.364 1.00 0.00 O ATOM 328 CB VAL A 21 -7.628 -7.191 -3.247 1.00 0.00 C ATOM 329 CG1 VAL A 21 -6.696 -8.273 -3.810 1.00 0.00 C ATOM 330 CG2 VAL A 21 -8.514 -7.795 -2.147 1.00 0.00 C ATOM 0 H VAL A 21 -5.896 -6.005 -4.633 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.478 -5.257 -2.313 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.266 -6.811 -4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.291 -9.096 -4.206 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.087 -7.849 -4.608 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.047 -8.643 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.096 -8.619 -2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.886 -8.165 -1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.189 -7.030 -1.763 1.00 0.00 H new ATOM 340 N GLU A 22 -4.751 -7.027 -1.813 1.00 0.00 N ATOM 341 CA GLU A 22 -3.782 -7.456 -0.746 1.00 0.00 C ATOM 342 C GLU A 22 -3.093 -6.193 -0.200 1.00 0.00 C ATOM 343 O GLU A 22 -2.923 -6.043 1.000 1.00 0.00 O ATOM 344 CB GLU A 22 -2.728 -8.421 -1.322 1.00 0.00 C ATOM 345 CG GLU A 22 -2.638 -9.694 -0.455 1.00 0.00 C ATOM 346 CD GLU A 22 -2.391 -9.335 1.022 1.00 0.00 C ATOM 347 OE1 GLU A 22 -1.277 -8.963 1.351 1.00 0.00 O ATOM 348 OE2 GLU A 22 -3.326 -9.441 1.798 1.00 0.00 O ATOM 0 H GLU A 22 -4.433 -7.199 -2.767 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.314 -7.979 0.049 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.990 -8.688 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.756 -7.929 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.561 -10.266 -0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.831 -10.331 -0.819 1.00 0.00 H new ATOM 355 N TRP A 23 -2.747 -5.267 -1.090 1.00 0.00 N ATOM 356 CA TRP A 23 -2.125 -3.962 -0.685 1.00 0.00 C ATOM 357 C TRP A 23 -3.111 -3.219 0.234 1.00 0.00 C ATOM 358 O TRP A 23 -2.715 -2.688 1.231 1.00 0.00 O ATOM 359 CB TRP A 23 -1.858 -3.131 -1.968 1.00 0.00 C ATOM 360 CG TRP A 23 -1.592 -1.686 -1.647 1.00 0.00 C ATOM 361 CD1 TRP A 23 -0.377 -1.145 -1.417 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.556 -0.598 -1.517 1.00 0.00 C ATOM 363 NE1 TRP A 23 -0.535 0.203 -1.153 1.00 0.00 N ATOM 364 CE2 TRP A 23 -1.857 0.585 -1.210 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.955 -0.526 -1.637 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -2.518 1.797 -1.029 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.623 0.692 -1.449 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.906 1.852 -1.146 1.00 0.00 C ATOM 0 H TRP A 23 -2.876 -5.373 -2.096 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.186 -4.120 -0.154 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.004 -3.549 -2.502 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.717 -3.204 -2.635 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.563 -1.677 -1.436 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.235 0.838 -0.942 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.519 -1.416 -1.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.958 2.691 -0.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.698 0.734 -1.539 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.425 2.788 -1.003 1.00 0.00 H new ATOM 379 N LEU A 24 -4.384 -3.196 -0.113 1.00 0.00 N ATOM 380 CA LEU A 24 -5.416 -2.504 0.729 1.00 0.00 C ATOM 381 C LEU A 24 -5.707 -3.371 1.962 1.00 0.00 C ATOM 382 O LEU A 24 -5.875 -2.825 3.034 1.00 0.00 O ATOM 383 CB LEU A 24 -6.674 -2.242 -0.153 1.00 0.00 C ATOM 384 CG LEU A 24 -7.987 -2.262 0.647 1.00 0.00 C ATOM 385 CD1 LEU A 24 -8.110 -0.987 1.491 1.00 0.00 C ATOM 386 CD2 LEU A 24 -9.166 -2.335 -0.325 1.00 0.00 C ATOM 0 H LEU A 24 -4.753 -3.635 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.068 -1.538 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.570 -1.275 -0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.723 -2.996 -0.939 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.990 -3.130 1.307 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.043 -1.012 2.053 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.270 -0.927 2.184 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.104 -0.115 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.100 -2.350 0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.151 -1.465 -0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.088 -3.243 -0.924 1.00 0.00 H new ATOM 398 N ARG A 25 -5.680 -4.710 1.838 1.00 0.00 N ATOM 399 CA ARG A 25 -5.855 -5.608 3.048 1.00 0.00 C ATOM 400 C ARG A 25 -4.855 -5.123 4.128 1.00 0.00 C ATOM 401 O ARG A 25 -5.149 -5.128 5.310 1.00 0.00 O ATOM 402 CB ARG A 25 -5.571 -7.073 2.673 1.00 0.00 C ATOM 403 CG ARG A 25 -6.892 -7.778 2.334 1.00 0.00 C ATOM 404 CD ARG A 25 -6.629 -8.978 1.414 1.00 0.00 C ATOM 405 NE ARG A 25 -6.330 -10.196 2.232 1.00 0.00 N ATOM 406 CZ ARG A 25 -6.265 -11.370 1.660 1.00 0.00 C ATOM 407 NH1 ARG A 25 -7.359 -12.071 1.481 1.00 0.00 N ATOM 408 NH2 ARG A 25 -5.106 -11.843 1.273 1.00 0.00 N ATOM 0 H ARG A 25 -5.545 -5.203 0.956 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.878 -5.557 3.421 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.893 -7.117 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.076 -7.582 3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.380 -8.112 3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.572 -7.079 1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.498 -9.159 0.782 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.792 -8.761 0.750 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.177 -10.110 3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.258 -11.700 1.788 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.310 -12.987 1.035 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.258 -11.296 1.418 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.052 -12.759 0.827 1.00 0.00 H new ATOM 422 N LYS A 26 -3.708 -4.619 3.680 1.00 0.00 N ATOM 423 CA LYS A 26 -2.700 -4.015 4.576 1.00 0.00 C ATOM 424 C LYS A 26 -2.928 -2.485 4.509 1.00 0.00 C ATOM 425 O LYS A 26 -3.694 -1.963 5.303 1.00 0.00 O ATOM 426 CB LYS A 26 -1.289 -4.405 4.071 1.00 0.00 C ATOM 427 CG LYS A 26 -0.755 -5.606 4.864 1.00 0.00 C ATOM 428 CD LYS A 26 -0.877 -6.884 4.020 1.00 0.00 C ATOM 429 CE LYS A 26 -2.267 -7.509 4.207 1.00 0.00 C ATOM 430 NZ LYS A 26 -2.130 -8.968 4.497 1.00 0.00 N ATOM 0 H LYS A 26 -3.443 -4.613 2.695 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.786 -4.361 5.606 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.330 -4.650 3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.610 -3.559 4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.287 -5.438 5.138 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.315 -5.718 5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.713 -6.651 2.968 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.107 -7.597 4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.792 -7.014 5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.866 -7.362 3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.439 -9.517 3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.136 -9.188 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.720 -9.216 5.317 1.00 0.00 H new ATOM 444 N LYS A 27 -2.277 -1.760 3.571 1.00 0.00 N ATOM 445 CA LYS A 27 -2.434 -0.249 3.452 1.00 0.00 C ATOM 446 C LYS A 27 -2.187 0.411 4.823 1.00 0.00 C ATOM 447 O LYS A 27 -2.649 1.484 5.115 1.00 0.00 O ATOM 448 CB LYS A 27 -3.821 0.057 2.868 1.00 0.00 C ATOM 449 CG LYS A 27 -3.723 1.109 1.767 1.00 0.00 C ATOM 450 CD LYS A 27 -3.285 2.482 2.309 1.00 0.00 C ATOM 451 CE LYS A 27 -1.771 2.671 2.123 1.00 0.00 C ATOM 452 NZ LYS A 27 -1.492 4.022 1.547 1.00 0.00 N ATOM 0 H LYS A 27 -1.642 -2.167 2.884 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.693 0.173 2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.262 -0.856 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.484 0.411 3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.012 0.776 1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.690 1.207 1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.824 3.274 1.789 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.541 2.562 3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.262 2.563 3.081 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.378 1.897 1.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.466 4.142 1.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.964 4.110 0.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.852 4.755 2.191 1.00 0.00 H new