USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 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= -2.01! C(o=-2!,f=-5.9!) USER MOD Single : A 17 LYS NZ :NH3+ -107:sc= -2.17 (180deg=-4.75!) USER MOD Single : A 25 LYS NZ :NH3+ 159:sc= -0.124 (180deg=-0.756) USER MOD ----------------------------------------------------------------- ATOM 221 N ARG A 14 0.935 -5.878 -5.895 1.00 0.00 N ATOM 222 CA ARG A 14 1.567 -6.089 -7.236 1.00 0.00 C ATOM 223 C ARG A 14 1.015 -5.005 -8.157 1.00 0.00 C ATOM 224 O ARG A 14 1.726 -4.412 -8.945 1.00 0.00 O ATOM 225 CB ARG A 14 1.193 -7.476 -7.782 1.00 0.00 C ATOM 226 CG ARG A 14 1.912 -7.728 -9.112 1.00 0.00 C ATOM 227 CD ARG A 14 1.569 -9.130 -9.618 1.00 0.00 C ATOM 228 NE ARG A 14 0.096 -9.226 -9.845 1.00 0.00 N ATOM 229 CZ ARG A 14 -0.406 -10.221 -10.532 1.00 0.00 C ATOM 230 NH1 ARG A 14 0.379 -11.143 -11.022 1.00 0.00 N ATOM 231 NH2 ARG A 14 -1.694 -10.292 -10.727 1.00 0.00 N ATOM 0 HA ARG A 14 2.654 -6.035 -7.169 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.466 -8.246 -7.060 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.114 -7.541 -7.924 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.613 -6.981 -9.847 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.990 -7.631 -8.980 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.106 -9.336 -10.544 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.886 -9.879 -8.892 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.523 -8.511 -9.462 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.386 -11.089 -10.870 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.015 -11.917 -11.557 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.308 -9.573 -10.344 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.087 -11.066 -11.262 1.00 0.00 H new ATOM 245 N ASN A 15 -0.261 -4.732 -8.026 1.00 0.00 N ATOM 246 CA ASN A 15 -0.934 -3.665 -8.841 1.00 0.00 C ATOM 247 C ASN A 15 -1.205 -2.477 -7.924 1.00 0.00 C ATOM 248 O ASN A 15 -1.820 -2.613 -6.884 1.00 0.00 O ATOM 249 CB ASN A 15 -2.274 -4.184 -9.428 1.00 0.00 C ATOM 250 CG ASN A 15 -2.816 -5.351 -8.595 1.00 0.00 C ATOM 251 OD1 ASN A 15 -2.116 -6.312 -8.341 1.00 0.00 O ATOM 252 ND2 ASN A 15 -4.046 -5.313 -8.167 1.00 0.00 N ATOM 0 H ASN A 15 -0.880 -5.214 -7.374 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.291 -3.377 -9.672 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.005 -3.376 -9.449 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.125 -4.505 -10.459 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -4.420 -6.089 -7.620 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.635 -4.508 -8.379 1.00 0.00 H new ATOM 259 N GLU A 16 -0.763 -1.312 -8.301 1.00 0.00 N ATOM 260 CA GLU A 16 -1.015 -0.128 -7.444 1.00 0.00 C ATOM 261 C GLU A 16 -2.513 0.170 -7.447 1.00 0.00 C ATOM 262 O GLU A 16 -3.031 0.807 -6.554 1.00 0.00 O ATOM 263 CB GLU A 16 -0.236 1.082 -7.977 1.00 0.00 C ATOM 264 CG GLU A 16 1.264 0.882 -7.736 1.00 0.00 C ATOM 265 CD GLU A 16 2.031 2.097 -8.260 1.00 0.00 C ATOM 266 OE1 GLU A 16 1.725 3.196 -7.830 1.00 0.00 O ATOM 267 OE2 GLU A 16 2.912 1.906 -9.083 1.00 0.00 O ATOM 0 H GLU A 16 -0.242 -1.131 -9.159 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.682 -0.331 -6.426 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.429 1.209 -9.042 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.575 1.991 -7.481 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.457 0.748 -6.672 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.607 -0.022 -8.239 1.00 0.00 H new ATOM 274 N LYS A 17 -3.218 -0.295 -8.443 1.00 0.00 N ATOM 275 CA LYS A 17 -4.677 -0.051 -8.503 1.00 0.00 C ATOM 276 C LYS A 17 -5.331 -0.608 -7.235 1.00 0.00 C ATOM 277 O LYS A 17 -6.140 0.045 -6.604 1.00 0.00 O ATOM 278 CB LYS A 17 -5.255 -0.750 -9.742 1.00 0.00 C ATOM 279 CG LYS A 17 -6.703 -0.286 -9.984 1.00 0.00 C ATOM 280 CD LYS A 17 -7.381 -1.184 -11.034 1.00 0.00 C ATOM 281 CE LYS A 17 -6.558 -1.219 -12.336 1.00 0.00 C ATOM 282 NZ LYS A 17 -5.438 -2.193 -12.190 1.00 0.00 N ATOM 0 H LYS A 17 -2.838 -0.836 -9.220 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.875 1.019 -8.570 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.642 -0.525 -10.615 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.229 -1.831 -9.604 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.264 -0.319 -9.050 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.709 0.750 -10.323 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.490 -2.194 -10.640 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.385 -0.814 -11.243 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.195 -1.504 -13.174 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.165 -0.227 -12.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.540 -1.677 -12.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.595 -2.778 -11.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.397 -2.804 -13.031 1.00 0.00 H new ATOM 296 N GLU A 18 -4.988 -1.812 -6.859 1.00 0.00 N ATOM 297 CA GLU A 18 -5.583 -2.412 -5.644 1.00 0.00 C ATOM 298 C GLU A 18 -5.068 -1.673 -4.405 1.00 0.00 C ATOM 299 O GLU A 18 -5.756 -1.566 -3.410 1.00 0.00 O ATOM 300 CB GLU A 18 -5.215 -3.897 -5.589 1.00 0.00 C ATOM 301 CG GLU A 18 -5.891 -4.550 -4.386 1.00 0.00 C ATOM 302 CD GLU A 18 -5.640 -6.059 -4.412 1.00 0.00 C ATOM 303 OE1 GLU A 18 -4.610 -6.476 -3.909 1.00 0.00 O ATOM 304 OE2 GLU A 18 -6.482 -6.771 -4.934 1.00 0.00 O ATOM 0 H GLU A 18 -4.317 -2.404 -7.349 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.669 -2.321 -5.670 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.527 -4.393 -6.508 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.133 -4.011 -5.517 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.503 -4.123 -3.462 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.962 -4.349 -4.405 1.00 0.00 H new ATOM 311 N LEU A 19 -3.875 -1.143 -4.462 1.00 0.00 N ATOM 312 CA LEU A 19 -3.335 -0.390 -3.291 1.00 0.00 C ATOM 313 C LEU A 19 -4.105 0.927 -3.180 1.00 0.00 C ATOM 314 O LEU A 19 -4.374 1.396 -2.102 1.00 0.00 O ATOM 315 CB LEU A 19 -1.832 -0.138 -3.512 1.00 0.00 C ATOM 316 CG LEU A 19 -1.200 0.791 -2.440 1.00 0.00 C ATOM 317 CD1 LEU A 19 -0.867 0.023 -1.150 1.00 0.00 C ATOM 318 CD2 LEU A 19 0.096 1.414 -2.992 1.00 0.00 C ATOM 0 H LEU A 19 -3.251 -1.198 -5.267 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.455 -0.953 -2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.307 -1.093 -3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.686 0.304 -4.497 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.929 1.567 -2.205 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.427 0.706 -0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.779 -0.407 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.159 -0.775 -1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.537 2.065 -2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.801 0.622 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.132 1.996 -3.885 1.00 0.00 H new ATOM 330 N ARG A 20 -4.467 1.519 -4.288 1.00 0.00 N ATOM 331 CA ARG A 20 -5.234 2.800 -4.238 1.00 0.00 C ATOM 332 C ARG A 20 -6.534 2.548 -3.479 1.00 0.00 C ATOM 333 O ARG A 20 -7.004 3.366 -2.711 1.00 0.00 O ATOM 334 CB ARG A 20 -5.545 3.248 -5.677 1.00 0.00 C ATOM 335 CG ARG A 20 -6.464 4.488 -5.697 1.00 0.00 C ATOM 336 CD ARG A 20 -5.875 5.629 -4.846 1.00 0.00 C ATOM 337 NE ARG A 20 -4.399 5.723 -5.074 1.00 0.00 N ATOM 338 CZ ARG A 20 -3.737 6.788 -4.698 1.00 0.00 C ATOM 339 NH1 ARG A 20 -4.359 7.778 -4.117 1.00 0.00 N ATOM 340 NH2 ARG A 20 -2.450 6.860 -4.904 1.00 0.00 N ATOM 0 H ARG A 20 -4.265 1.171 -5.225 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.659 3.578 -3.736 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.615 3.475 -6.198 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.022 2.431 -6.218 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.598 4.828 -6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.450 4.220 -5.318 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.353 6.573 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.078 5.450 -3.790 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.906 4.953 -5.525 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.364 7.723 -3.954 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.839 8.606 -3.826 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.962 6.087 -5.357 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.932 7.689 -4.612 1.00 0.00 H new ATOM 354 N ASP A 21 -7.109 1.405 -3.701 1.00 0.00 N ATOM 355 CA ASP A 21 -8.376 1.034 -3.026 1.00 0.00 C ATOM 356 C ASP A 21 -8.096 0.673 -1.569 1.00 0.00 C ATOM 357 O ASP A 21 -8.708 1.193 -0.659 1.00 0.00 O ATOM 358 CB ASP A 21 -9.010 -0.162 -3.745 1.00 0.00 C ATOM 359 CG ASP A 21 -9.436 0.255 -5.155 1.00 0.00 C ATOM 360 OD1 ASP A 21 -10.372 1.029 -5.264 1.00 0.00 O ATOM 361 OD2 ASP A 21 -8.818 -0.205 -6.101 1.00 0.00 O ATOM 0 H ASP A 21 -6.745 0.696 -4.337 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.064 1.879 -3.059 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.299 -0.986 -3.798 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.873 -0.521 -3.184 1.00 0.00 H new ATOM 366 N PHE A 22 -7.175 -0.220 -1.331 1.00 0.00 N ATOM 367 CA PHE A 22 -6.875 -0.605 0.070 1.00 0.00 C ATOM 368 C PHE A 22 -6.424 0.646 0.826 1.00 0.00 C ATOM 369 O PHE A 22 -6.569 0.752 2.027 1.00 0.00 O ATOM 370 CB PHE A 22 -5.768 -1.684 0.094 1.00 0.00 C ATOM 371 CG PHE A 22 -6.365 -3.082 -0.006 1.00 0.00 C ATOM 372 CD1 PHE A 22 -7.352 -3.352 -0.961 1.00 0.00 C ATOM 373 CD2 PHE A 22 -5.929 -4.107 0.854 1.00 0.00 C ATOM 374 CE1 PHE A 22 -7.901 -4.633 -1.059 1.00 0.00 C ATOM 375 CE2 PHE A 22 -6.481 -5.385 0.753 1.00 0.00 C ATOM 376 CZ PHE A 22 -7.467 -5.651 -0.203 1.00 0.00 C ATOM 0 H PHE A 22 -6.622 -0.695 -2.044 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.762 -1.021 0.547 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.077 -1.520 -0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.190 -1.597 1.014 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.690 -2.569 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.167 -3.905 1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.662 -4.838 -1.797 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.146 -6.170 1.414 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.893 -6.641 -0.280 1.00 0.00 H new ATOM 386 N ILE A 23 -5.896 1.599 0.120 1.00 0.00 N ATOM 387 CA ILE A 23 -5.457 2.854 0.775 1.00 0.00 C ATOM 388 C ILE A 23 -6.708 3.536 1.304 1.00 0.00 C ATOM 389 O ILE A 23 -6.721 4.105 2.379 1.00 0.00 O ATOM 390 CB ILE A 23 -4.721 3.733 -0.277 1.00 0.00 C ATOM 391 CG1 ILE A 23 -3.202 3.445 -0.205 1.00 0.00 C ATOM 392 CG2 ILE A 23 -4.982 5.233 -0.040 1.00 0.00 C ATOM 393 CD1 ILE A 23 -2.458 4.145 -1.344 1.00 0.00 C ATOM 0 H ILE A 23 -5.749 1.562 -0.889 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.766 2.675 1.599 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.104 3.482 -1.266 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.809 3.784 0.754 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.029 2.370 -0.259 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -4.453 5.818 -0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.051 5.432 -0.111 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.627 5.512 0.952 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.393 3.927 -1.271 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -2.837 3.786 -2.301 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.614 5.221 -1.273 1.00 0.00 H new ATOM 405 N GLU A 24 -7.760 3.475 0.548 1.00 0.00 N ATOM 406 CA GLU A 24 -9.022 4.117 1.004 1.00 0.00 C ATOM 407 C GLU A 24 -9.446 3.459 2.319 1.00 0.00 C ATOM 408 O GLU A 24 -10.100 4.062 3.147 1.00 0.00 O ATOM 409 CB GLU A 24 -10.140 3.967 -0.045 1.00 0.00 C ATOM 410 CG GLU A 24 -9.825 4.822 -1.283 1.00 0.00 C ATOM 411 CD GLU A 24 -9.964 6.309 -0.940 1.00 0.00 C ATOM 412 OE1 GLU A 24 -11.049 6.709 -0.551 1.00 0.00 O ATOM 413 OE2 GLU A 24 -8.983 7.022 -1.074 1.00 0.00 O ATOM 0 H GLU A 24 -7.805 3.013 -0.360 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.850 5.184 1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.240 2.921 -0.333 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -11.094 4.273 0.384 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.814 4.613 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.503 4.563 -2.097 1.00 0.00 H new ATOM 420 N LYS A 25 -9.062 2.221 2.518 1.00 0.00 N ATOM 421 CA LYS A 25 -9.425 1.513 3.785 1.00 0.00 C ATOM 422 C LYS A 25 -8.520 2.004 4.925 1.00 0.00 C ATOM 423 O LYS A 25 -8.988 2.323 6.000 1.00 0.00 O ATOM 424 CB LYS A 25 -9.242 0.000 3.594 1.00 0.00 C ATOM 425 CG LYS A 25 -9.807 -0.756 4.804 1.00 0.00 C ATOM 426 CD LYS A 25 -9.578 -2.258 4.618 1.00 0.00 C ATOM 427 CE LYS A 25 -10.112 -3.010 5.838 1.00 0.00 C ATOM 428 NZ LYS A 25 -11.535 -2.633 6.068 1.00 0.00 N ATOM 0 H LYS A 25 -8.513 1.671 1.858 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.465 1.723 4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.748 -0.323 2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.185 -0.234 3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.323 -0.414 5.719 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.872 -0.550 4.911 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.081 -2.604 3.715 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.515 -2.461 4.489 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.030 -4.085 5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.514 -2.770 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.001 -3.368 6.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.576 -1.725 6.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.022 -2.543 5.154 1.00 0.00 H new ATOM 442 N PHE A 26 -7.228 2.070 4.706 1.00 0.00 N ATOM 443 CA PHE A 26 -6.319 2.549 5.792 1.00 0.00 C ATOM 444 C PHE A 26 -6.700 3.987 6.162 1.00 0.00 C ATOM 445 O PHE A 26 -6.855 4.319 7.320 1.00 0.00 O ATOM 446 CB PHE A 26 -4.843 2.510 5.330 1.00 0.00 C ATOM 447 CG PHE A 26 -4.504 1.212 4.594 1.00 0.00 C ATOM 448 CD1 PHE A 26 -5.067 -0.018 4.985 1.00 0.00 C ATOM 449 CD2 PHE A 26 -3.598 1.245 3.517 1.00 0.00 C ATOM 450 CE1 PHE A 26 -4.725 -1.192 4.303 1.00 0.00 C ATOM 451 CE2 PHE A 26 -3.262 0.067 2.837 1.00 0.00 C ATOM 452 CZ PHE A 26 -3.827 -1.150 3.232 1.00 0.00 C ATOM 0 H PHE A 26 -6.769 1.816 3.831 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.427 1.895 6.657 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.646 3.359 4.676 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.190 2.616 6.196 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.762 -0.056 5.811 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.159 2.184 3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.157 -2.135 4.606 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.568 0.099 2.010 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.569 -2.059 2.709 1.00 0.00 H new