USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 98 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 15 ASN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 19 GLN : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 243 N ASN A 15 -7.252 -2.891 -9.315 1.00 10.00 N ATOM 244 CA ASN A 15 -6.004 -2.791 -10.124 1.00 10.00 C ATOM 245 C ASN A 15 -4.785 -2.915 -9.206 1.00 10.00 C ATOM 246 O ASN A 15 -4.829 -2.557 -8.046 1.00 10.00 O ATOM 247 CB ASN A 15 -5.967 -1.438 -10.840 1.00 10.00 C ATOM 248 CG ASN A 15 -6.542 -0.358 -9.922 1.00 10.00 C ATOM 249 OD1 ASN A 15 -7.711 -0.037 -10.000 1.00 10.00 O ATOM 250 ND2 ASN A 15 -5.763 0.221 -9.049 1.00 10.00 N ATOM 0 HA ASN A 15 -5.986 -3.594 -10.861 1.00 10.00 H new ATOM 0 HB2 ASN A 15 -4.942 -1.188 -11.115 1.00 10.00 H new ATOM 0 HB3 ASN A 15 -6.542 -1.488 -11.765 1.00 10.00 H new ATOM 0 HD21 ASN A 15 -6.136 0.943 -8.432 1.00 10.00 H new ATOM 0 HD22 ASN A 15 -4.781 -0.049 -8.983 1.00 10.00 H new ATOM 257 N ARG A 16 -3.696 -3.420 -9.719 1.00 10.00 N ATOM 258 CA ARG A 16 -2.481 -3.572 -8.904 1.00 10.00 C ATOM 259 C ARG A 16 -1.765 -2.228 -8.809 1.00 10.00 C ATOM 260 O ARG A 16 -2.226 -1.232 -9.327 1.00 10.00 O ATOM 261 CB ARG A 16 -1.580 -4.589 -9.592 1.00 10.00 C ATOM 262 CG ARG A 16 -1.594 -5.896 -8.803 1.00 10.00 C ATOM 263 CD ARG A 16 -0.175 -6.235 -8.343 1.00 10.00 C ATOM 264 NE ARG A 16 -0.022 -7.714 -8.257 1.00 10.00 N ATOM 265 CZ ARG A 16 -0.692 -8.390 -7.364 1.00 10.00 C ATOM 266 NH1 ARG A 16 -1.993 -8.466 -7.444 1.00 10.00 N ATOM 267 NH2 ARG A 16 -0.063 -8.989 -6.391 1.00 10.00 N ATOM 0 H ARG A 16 -3.606 -3.735 -10.685 1.00 10.00 H new ATOM 0 HA ARG A 16 -2.731 -3.909 -7.898 1.00 10.00 H new ATOM 0 HB2 ARG A 16 -1.923 -4.764 -10.612 1.00 10.00 H new ATOM 0 HB3 ARG A 16 -0.563 -4.203 -9.659 1.00 10.00 H new ATOM 0 HG2 ARG A 16 -2.254 -5.804 -7.941 1.00 10.00 H new ATOM 0 HG3 ARG A 16 -1.988 -6.702 -9.422 1.00 10.00 H new ATOM 0 HD2 ARG A 16 0.553 -5.823 -9.041 1.00 10.00 H new ATOM 0 HD3 ARG A 16 0.022 -5.781 -7.372 1.00 10.00 H new ATOM 0 HE ARG A 16 0.607 -8.199 -8.897 1.00 10.00 H new ATOM 0 HH11 ARG A 16 -2.485 -7.997 -8.204 1.00 10.00 H new ATOM 0 HH12 ARG A 16 -2.517 -8.994 -6.746 1.00 10.00 H new ATOM 0 HH21 ARG A 16 0.953 -8.929 -6.328 1.00 10.00 H new ATOM 0 HH22 ARG A 16 -0.587 -9.517 -5.693 1.00 10.00 H new ATOM 281 N ARG A 17 -0.649 -2.226 -8.132 1.00 10.00 N ATOM 282 CA ARG A 17 0.181 -0.989 -7.925 1.00 10.00 C ATOM 283 C ARG A 17 0.317 -0.717 -6.420 1.00 10.00 C ATOM 284 O ARG A 17 1.406 -0.459 -5.947 1.00 10.00 O ATOM 285 CB ARG A 17 -0.422 0.238 -8.622 1.00 10.00 C ATOM 286 CG ARG A 17 0.485 1.449 -8.392 1.00 10.00 C ATOM 287 CD ARG A 17 1.853 1.194 -9.029 1.00 10.00 C ATOM 288 NE ARG A 17 1.692 1.036 -10.502 1.00 10.00 N ATOM 289 CZ ARG A 17 2.595 0.394 -11.192 1.00 10.00 C ATOM 290 NH1 ARG A 17 3.857 0.693 -11.052 1.00 10.00 N ATOM 291 NH2 ARG A 17 2.234 -0.547 -12.021 1.00 10.00 N ATOM 0 H ARG A 17 -0.259 -3.061 -7.695 1.00 10.00 H new ATOM 0 HA ARG A 17 1.161 -1.165 -8.369 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -0.529 0.047 -9.690 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -1.420 0.438 -8.232 1.00 10.00 H new ATOM 0 HG2 ARG A 17 0.033 2.342 -8.823 1.00 10.00 H new ATOM 0 HG3 ARG A 17 0.599 1.633 -7.324 1.00 10.00 H new ATOM 0 HD2 ARG A 17 2.527 2.023 -8.813 1.00 10.00 H new ATOM 0 HD3 ARG A 17 2.303 0.297 -8.603 1.00 10.00 H new ATOM 0 HE ARG A 17 0.876 1.430 -10.971 1.00 10.00 H new ATOM 0 HH11 ARG A 17 4.138 1.428 -10.403 1.00 10.00 H new ATOM 0 HH12 ARG A 17 4.563 0.191 -11.591 1.00 10.00 H new ATOM 0 HH21 ARG A 17 1.247 -0.780 -12.129 1.00 10.00 H new ATOM 0 HH22 ARG A 17 2.939 -1.049 -12.561 1.00 10.00 H new ATOM 305 N PRO A 18 -0.779 -0.807 -5.697 1.00 10.00 N ATOM 306 CA PRO A 18 -0.776 -0.600 -4.240 1.00 10.00 C ATOM 307 C PRO A 18 -0.350 -1.886 -3.573 1.00 10.00 C ATOM 308 O PRO A 18 0.156 -1.922 -2.469 1.00 10.00 O ATOM 309 CB PRO A 18 -2.230 -0.305 -3.914 1.00 10.00 C ATOM 310 CG PRO A 18 -3.073 -0.910 -5.060 1.00 10.00 C ATOM 311 CD PRO A 18 -2.116 -1.125 -6.245 1.00 10.00 C ATOM 0 HA PRO A 18 -0.104 0.192 -3.909 1.00 10.00 H new ATOM 0 HB2 PRO A 18 -2.508 -0.743 -2.956 1.00 10.00 H new ATOM 0 HB3 PRO A 18 -2.399 0.769 -3.835 1.00 10.00 H new ATOM 0 HG2 PRO A 18 -3.526 -1.852 -4.752 1.00 10.00 H new ATOM 0 HG3 PRO A 18 -3.888 -0.241 -5.337 1.00 10.00 H new ATOM 0 HD2 PRO A 18 -2.162 -2.150 -6.612 1.00 10.00 H new ATOM 0 HD3 PRO A 18 -2.368 -0.475 -7.083 1.00 10.00 H new ATOM 319 N GLN A 19 -0.575 -2.938 -4.273 1.00 10.00 N ATOM 320 CA GLN A 19 -0.235 -4.296 -3.792 1.00 10.00 C ATOM 321 C GLN A 19 1.193 -4.636 -4.133 1.00 10.00 C ATOM 322 O GLN A 19 1.536 -5.727 -4.543 1.00 10.00 O ATOM 323 CB GLN A 19 -1.121 -5.247 -4.496 1.00 10.00 C ATOM 324 CG GLN A 19 -2.185 -5.755 -3.538 1.00 10.00 C ATOM 325 CD GLN A 19 -3.568 -5.579 -4.165 1.00 10.00 C ATOM 326 OE1 GLN A 19 -4.149 -6.522 -4.662 1.00 10.00 O ATOM 327 NE2 GLN A 19 -4.123 -4.398 -4.160 1.00 10.00 N ATOM 0 H GLN A 19 -0.999 -2.919 -5.200 1.00 10.00 H new ATOM 0 HA GLN A 19 -0.360 -4.347 -2.710 1.00 10.00 H new ATOM 0 HB2 GLN A 19 -1.590 -4.759 -5.351 1.00 10.00 H new ATOM 0 HB3 GLN A 19 -0.539 -6.082 -4.885 1.00 10.00 H new ATOM 0 HG2 GLN A 19 -2.010 -6.806 -3.309 1.00 10.00 H new ATOM 0 HG3 GLN A 19 -2.130 -5.210 -2.596 1.00 10.00 H new ATOM 0 HE21 GLN A 19 -3.634 -3.606 -3.742 1.00 10.00 H new ATOM 0 HE22 GLN A 19 -5.046 -4.266 -4.574 1.00 10.00 H new ATOM 336 N ASP A 20 1.992 -3.687 -3.959 1.00 10.00 N ATOM 337 CA ASP A 20 3.439 -3.818 -4.240 1.00 10.00 C ATOM 338 C ASP A 20 4.186 -2.814 -3.410 1.00 10.00 C ATOM 339 O ASP A 20 5.231 -3.095 -2.857 1.00 10.00 O ATOM 340 CB ASP A 20 3.693 -3.490 -5.696 1.00 10.00 C ATOM 341 CG ASP A 20 5.190 -3.283 -5.945 1.00 10.00 C ATOM 342 OD1 ASP A 20 5.896 -4.273 -6.045 1.00 10.00 O ATOM 343 OD2 ASP A 20 5.604 -2.139 -6.032 1.00 10.00 O ATOM 0 H ASP A 20 1.714 -2.767 -3.617 1.00 10.00 H new ATOM 0 HA ASP A 20 3.765 -4.833 -4.012 1.00 10.00 H new ATOM 0 HB2 ASP A 20 3.321 -4.297 -6.327 1.00 10.00 H new ATOM 0 HB3 ASP A 20 3.144 -2.590 -5.973 1.00 10.00 H new ATOM 348 N VAL A 21 3.681 -1.623 -3.344 1.00 10.00 N ATOM 349 CA VAL A 21 4.406 -0.612 -2.577 1.00 10.00 C ATOM 350 C VAL A 21 4.185 -0.833 -1.090 1.00 10.00 C ATOM 351 O VAL A 21 4.695 -0.112 -0.255 1.00 10.00 O ATOM 352 CB VAL A 21 3.973 0.795 -2.988 1.00 10.00 C ATOM 353 CG1 VAL A 21 4.976 1.815 -2.445 1.00 10.00 C ATOM 354 CG2 VAL A 21 3.928 0.887 -4.515 1.00 10.00 C ATOM 0 H VAL A 21 2.812 -1.317 -3.783 1.00 10.00 H new ATOM 0 HA VAL A 21 5.471 -0.708 -2.790 1.00 10.00 H new ATOM 0 HB VAL A 21 2.984 1.006 -2.581 1.00 10.00 H new ATOM 0 HG11 VAL A 21 4.668 2.819 -2.737 1.00 10.00 H new ATOM 0 HG12 VAL A 21 5.010 1.748 -1.358 1.00 10.00 H new ATOM 0 HG13 VAL A 21 5.965 1.605 -2.853 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.619 1.890 -4.810 1.00 10.00 H new ATOM 0 HG22 VAL A 21 4.917 0.678 -4.921 1.00 10.00 H new ATOM 0 HG23 VAL A 21 3.215 0.159 -4.903 1.00 10.00 H new ATOM 364 N LYS A 22 3.467 -1.854 -0.755 1.00 10.00 N ATOM 365 CA LYS A 22 3.243 -2.180 0.647 1.00 10.00 C ATOM 366 C LYS A 22 4.172 -3.339 0.979 1.00 10.00 C ATOM 367 O LYS A 22 4.105 -3.946 2.026 1.00 10.00 O ATOM 368 CB LYS A 22 1.813 -2.630 0.794 1.00 10.00 C ATOM 369 CG LYS A 22 1.590 -3.687 -0.265 1.00 10.00 C ATOM 370 CD LYS A 22 0.624 -4.744 0.244 1.00 10.00 C ATOM 371 CE LYS A 22 -0.620 -4.071 0.823 1.00 10.00 C ATOM 372 NZ LYS A 22 -1.786 -4.990 0.693 1.00 10.00 N ATOM 0 H LYS A 22 3.019 -2.486 -1.418 1.00 10.00 H new ATOM 0 HA LYS A 22 3.431 -1.331 1.304 1.00 10.00 H new ATOM 0 HB2 LYS A 22 1.633 -3.034 1.790 1.00 10.00 H new ATOM 0 HB3 LYS A 22 1.126 -1.794 0.660 1.00 10.00 H new ATOM 0 HG2 LYS A 22 1.194 -3.227 -1.170 1.00 10.00 H new ATOM 0 HG3 LYS A 22 2.540 -4.150 -0.532 1.00 10.00 H new ATOM 0 HD2 LYS A 22 0.342 -5.414 -0.568 1.00 10.00 H new ATOM 0 HD3 LYS A 22 1.107 -5.354 1.007 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -0.456 -3.819 1.871 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -0.819 -3.137 0.298 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -2.633 -4.533 1.087 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -1.945 -5.209 -0.311 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -1.594 -5.870 1.213 1.00 10.00 H new ATOM 386 N PHE A 23 5.026 -3.656 0.051 1.00 10.00 N ATOM 387 CA PHE A 23 5.970 -4.764 0.220 1.00 10.00 C ATOM 388 C PHE A 23 5.216 -5.915 0.827 1.00 10.00 C ATOM 389 O PHE A 23 5.375 -6.287 1.968 1.00 10.00 O ATOM 390 CB PHE A 23 7.105 -4.247 1.012 1.00 10.00 C ATOM 391 CG PHE A 23 7.586 -3.070 0.217 1.00 10.00 C ATOM 392 CD1 PHE A 23 6.918 -1.848 0.330 1.00 10.00 C ATOM 393 CD2 PHE A 23 8.616 -3.225 -0.711 1.00 10.00 C ATOM 394 CE1 PHE A 23 7.291 -0.772 -0.472 1.00 10.00 C ATOM 395 CE2 PHE A 23 8.986 -2.154 -1.525 1.00 10.00 C ATOM 396 CZ PHE A 23 8.326 -0.923 -1.406 1.00 10.00 C ATOM 0 H PHE A 23 5.102 -3.170 -0.843 1.00 10.00 H new ATOM 0 HA PHE A 23 6.395 -5.147 -0.708 1.00 10.00 H new ATOM 0 HB2 PHE A 23 6.793 -3.953 2.014 1.00 10.00 H new ATOM 0 HB3 PHE A 23 7.887 -4.998 1.129 1.00 10.00 H new ATOM 0 HD1 PHE A 23 6.112 -1.738 1.040 1.00 10.00 H new ATOM 0 HD2 PHE A 23 9.126 -4.173 -0.799 1.00 10.00 H new ATOM 0 HE1 PHE A 23 6.784 0.177 -0.375 1.00 10.00 H new ATOM 0 HE2 PHE A 23 9.781 -2.273 -2.247 1.00 10.00 H new ATOM 0 HZ PHE A 23 8.614 -0.092 -2.033 1.00 10.00 H new ATOM 406 N PRO A 24 4.362 -6.387 -0.023 1.00 10.00 N ATOM 407 CA PRO A 24 3.421 -7.468 0.254 1.00 10.00 C ATOM 408 C PRO A 24 4.141 -8.819 0.257 1.00 10.00 C ATOM 409 O PRO A 24 5.139 -9.002 -0.411 1.00 10.00 O ATOM 410 CB PRO A 24 2.438 -7.351 -0.916 1.00 10.00 C ATOM 411 CG PRO A 24 3.178 -6.643 -2.064 1.00 10.00 C ATOM 412 CD PRO A 24 4.300 -5.856 -1.402 1.00 10.00 C ATOM 0 HA PRO A 24 2.936 -7.401 1.228 1.00 10.00 H new ATOM 0 HB2 PRO A 24 2.095 -8.337 -1.230 1.00 10.00 H new ATOM 0 HB3 PRO A 24 1.555 -6.785 -0.621 1.00 10.00 H new ATOM 0 HG2 PRO A 24 3.574 -7.364 -2.779 1.00 10.00 H new ATOM 0 HG3 PRO A 24 2.508 -5.983 -2.615 1.00 10.00 H new ATOM 0 HD2 PRO A 24 5.246 -5.998 -1.925 1.00 10.00 H new ATOM 0 HD3 PRO A 24 4.091 -4.786 -1.406 1.00 10.00 H new ATOM 420 N GLY A 25 3.651 -9.765 1.013 1.00 10.00 N ATOM 421 CA GLY A 25 4.321 -11.096 1.062 1.00 10.00 C ATOM 422 C GLY A 25 5.778 -10.899 1.480 1.00 10.00 C ATOM 423 O GLY A 25 6.690 -11.089 0.700 1.00 10.00 O ATOM 0 H GLY A 25 2.819 -9.674 1.596 1.00 10.00 H new ATOM 0 HA2 GLY A 25 3.811 -11.750 1.769 1.00 10.00 H new ATOM 0 HA3 GLY A 25 4.270 -11.580 0.087 1.00 10.00 H new ATOM 427 N GLY A 26 6.003 -10.505 2.704 1.00 10.00 N ATOM 428 CA GLY A 26 7.400 -10.278 3.169 1.00 10.00 C ATOM 429 C GLY A 26 7.715 -8.784 3.078 1.00 10.00 C ATOM 430 O GLY A 26 8.520 -8.356 2.275 1.00 10.00 O ATOM 0 H GLY A 26 5.280 -10.331 3.402 1.00 10.00 H new ATOM 0 HA2 GLY A 26 7.517 -10.626 4.195 1.00 10.00 H new ATOM 0 HA3 GLY A 26 8.099 -10.849 2.557 1.00 10.00 H new ATOM 434 N GLY A 27 7.074 -7.986 3.889 1.00 10.00 N ATOM 435 CA GLY A 27 7.304 -6.537 3.859 1.00 10.00 C ATOM 436 C GLY A 27 6.169 -5.892 4.639 1.00 10.00 C ATOM 437 O GLY A 27 5.075 -5.730 4.146 1.00 10.00 O ATOM 0 H GLY A 27 6.390 -8.296 4.580 1.00 10.00 H new ATOM 0 HA2 GLY A 27 8.268 -6.290 4.304 1.00 10.00 H new ATOM 0 HA3 GLY A 27 7.324 -6.171 2.833 1.00 10.00 H new