USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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 Set 1.1: A 13 ASN : amide:sc= 0.246 K(o=0.27,f=-4.2!) USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.0253 USER MOD Set 1.3: A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00752) USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= -0.0199 (180deg=-0.215) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 -5.153 2.335 -2.753 1.00 0.00 N ATOM 187 CA LEU A 12 -4.916 1.039 -3.506 1.00 0.00 C ATOM 188 C LEU A 12 -6.047 0.016 -3.220 1.00 0.00 C ATOM 189 O LEU A 12 -7.043 0.344 -2.590 1.00 0.00 O ATOM 190 CB LEU A 12 -3.533 0.456 -3.143 1.00 0.00 C ATOM 191 CG LEU A 12 -2.435 1.380 -3.678 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.978 2.337 -2.575 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.240 0.559 -4.152 1.00 0.00 C ATOM 0 HA LEU A 12 -4.928 1.252 -4.575 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.442 0.353 -2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.424 -0.541 -3.569 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.838 1.949 -4.516 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.197 2.992 -2.962 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.824 2.939 -2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.587 1.763 -1.734 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.466 1.227 -4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.843 -0.021 -3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.555 -0.117 -4.947 1.00 0.00 H new ATOM 205 N ASN A 13 -5.918 -1.210 -3.712 1.00 0.00 N ATOM 206 CA ASN A 13 -7.005 -2.243 -3.505 1.00 0.00 C ATOM 207 C ASN A 13 -6.419 -3.592 -3.013 1.00 0.00 C ATOM 208 O ASN A 13 -6.530 -3.915 -1.843 1.00 0.00 O ATOM 209 CB ASN A 13 -7.820 -2.442 -4.817 1.00 0.00 C ATOM 210 CG ASN A 13 -6.935 -2.265 -6.071 1.00 0.00 C ATOM 211 OD1 ASN A 13 -6.327 -3.209 -6.533 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.828 -1.090 -6.632 1.00 0.00 N ATOM 0 H ASN A 13 -5.111 -1.536 -4.244 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.676 -1.874 -2.729 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.264 -3.437 -4.822 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.642 -1.726 -4.847 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.236 -0.969 -7.454 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.336 -0.293 -6.248 1.00 0.00 H new ATOM 219 N SER A 14 -5.814 -4.377 -3.892 1.00 0.00 N ATOM 220 CA SER A 14 -5.224 -5.709 -3.498 1.00 0.00 C ATOM 221 C SER A 14 -4.029 -5.995 -4.421 1.00 0.00 C ATOM 222 O SER A 14 -2.903 -6.058 -3.960 1.00 0.00 O ATOM 223 CB SER A 14 -6.285 -6.822 -3.621 1.00 0.00 C ATOM 224 OG SER A 14 -6.974 -6.706 -4.865 1.00 0.00 O ATOM 0 H SER A 14 -5.704 -4.145 -4.879 1.00 0.00 H new ATOM 0 HA SER A 14 -4.892 -5.681 -2.460 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.808 -7.800 -3.550 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.994 -6.753 -2.796 1.00 0.00 H new ATOM 0 HG SER A 14 -7.644 -7.417 -4.935 1.00 0.00 H new ATOM 230 N MET A 15 -4.264 -6.098 -5.731 1.00 0.00 N ATOM 231 CA MET A 15 -3.130 -6.296 -6.715 1.00 0.00 C ATOM 232 C MET A 15 -2.205 -5.048 -6.664 1.00 0.00 C ATOM 233 O MET A 15 -1.021 -5.137 -6.923 1.00 0.00 O ATOM 234 CB MET A 15 -3.686 -6.501 -8.144 1.00 0.00 C ATOM 235 CG MET A 15 -4.432 -5.248 -8.637 1.00 0.00 C ATOM 236 SD MET A 15 -5.617 -5.717 -9.922 1.00 0.00 S ATOM 237 CE MET A 15 -6.833 -4.414 -9.599 1.00 0.00 C ATOM 0 H MET A 15 -5.191 -6.053 -6.153 1.00 0.00 H new ATOM 0 HA MET A 15 -2.560 -7.186 -6.447 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.867 -6.732 -8.826 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.361 -7.357 -8.155 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.951 -4.770 -7.806 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.722 -4.520 -9.030 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.667 -4.515 -10.293 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.199 -4.503 -8.576 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.365 -3.439 -9.733 1.00 0.00 H new ATOM 247 N GLU A 16 -2.756 -3.901 -6.286 1.00 0.00 N ATOM 248 CA GLU A 16 -1.963 -2.646 -6.141 1.00 0.00 C ATOM 249 C GLU A 16 -1.308 -2.657 -4.737 1.00 0.00 C ATOM 250 O GLU A 16 -0.137 -2.352 -4.589 1.00 0.00 O ATOM 251 CB GLU A 16 -2.927 -1.450 -6.245 1.00 0.00 C ATOM 252 CG GLU A 16 -2.519 -0.513 -7.387 1.00 0.00 C ATOM 253 CD GLU A 16 -3.198 0.855 -7.201 1.00 0.00 C ATOM 254 OE1 GLU A 16 -4.420 0.903 -7.177 1.00 0.00 O ATOM 255 OE2 GLU A 16 -2.485 1.833 -7.087 1.00 0.00 O ATOM 0 H GLU A 16 -3.747 -3.795 -6.070 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.197 -2.571 -6.913 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.942 -1.810 -6.411 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.933 -0.901 -5.304 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.436 -0.393 -7.403 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.806 -0.945 -8.346 1.00 0.00 H new ATOM 262 N ARG A 17 -2.087 -3.007 -3.712 1.00 0.00 N ATOM 263 CA ARG A 17 -1.593 -3.048 -2.282 1.00 0.00 C ATOM 264 C ARG A 17 -0.447 -4.021 -2.077 1.00 0.00 C ATOM 265 O ARG A 17 0.454 -3.731 -1.355 1.00 0.00 O ATOM 266 CB ARG A 17 -2.748 -3.461 -1.351 1.00 0.00 C ATOM 267 CG ARG A 17 -3.742 -2.314 -1.190 1.00 0.00 C ATOM 268 CD ARG A 17 -3.393 -1.500 0.055 1.00 0.00 C ATOM 269 NE ARG A 17 -4.459 -1.678 1.089 1.00 0.00 N ATOM 270 CZ ARG A 17 -5.490 -0.872 1.117 1.00 0.00 C ATOM 271 NH1 ARG A 17 -6.515 -1.091 0.325 1.00 0.00 N ATOM 272 NH2 ARG A 17 -5.494 0.151 1.937 1.00 0.00 N ATOM 0 H ARG A 17 -3.067 -3.271 -3.817 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.229 -2.047 -2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.256 -4.335 -1.758 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.353 -3.747 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.720 -1.674 -2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.755 -2.707 -1.107 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.430 -1.821 0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.296 -0.446 -0.204 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.382 -2.430 1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.507 -1.888 -0.311 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.319 -0.464 0.346 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.696 0.316 2.550 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.295 0.781 1.962 1.00 0.00 H new ATOM 286 N VAL A 18 -0.486 -5.152 -2.684 1.00 0.00 N ATOM 287 CA VAL A 18 0.625 -6.174 -2.522 1.00 0.00 C ATOM 288 C VAL A 18 2.009 -5.544 -2.845 1.00 0.00 C ATOM 289 O VAL A 18 2.970 -5.747 -2.122 1.00 0.00 O ATOM 290 CB VAL A 18 0.332 -7.369 -3.443 1.00 0.00 C ATOM 291 CG1 VAL A 18 0.191 -6.853 -4.868 1.00 0.00 C ATOM 292 CG2 VAL A 18 1.462 -8.410 -3.372 1.00 0.00 C ATOM 0 H VAL A 18 -1.243 -5.443 -3.303 1.00 0.00 H new ATOM 0 HA VAL A 18 0.661 -6.515 -1.487 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.589 -7.855 -3.121 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.017 -7.687 -5.538 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.628 -6.136 -4.916 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.118 -6.366 -5.172 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.230 -9.245 -4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.400 -7.951 -3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.558 -8.773 -2.349 1.00 0.00 H new ATOM 302 N GLU A 19 2.073 -4.758 -3.893 1.00 0.00 N ATOM 303 CA GLU A 19 3.348 -4.048 -4.288 1.00 0.00 C ATOM 304 C GLU A 19 3.556 -2.844 -3.364 1.00 0.00 C ATOM 305 O GLU A 19 4.662 -2.560 -2.930 1.00 0.00 O ATOM 306 CB GLU A 19 3.258 -3.569 -5.749 1.00 0.00 C ATOM 307 CG GLU A 19 3.880 -4.613 -6.691 1.00 0.00 C ATOM 308 CD GLU A 19 2.867 -5.724 -7.004 1.00 0.00 C ATOM 309 OE1 GLU A 19 1.892 -5.445 -7.682 1.00 0.00 O ATOM 310 OE2 GLU A 19 3.088 -6.839 -6.563 1.00 0.00 O ATOM 0 H GLU A 19 1.282 -4.570 -4.509 1.00 0.00 H new ATOM 0 HA GLU A 19 4.188 -4.736 -4.196 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.216 -3.400 -6.020 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.775 -2.616 -5.859 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.200 -4.133 -7.616 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.770 -5.043 -6.231 1.00 0.00 H new ATOM 317 N TRP A 20 2.474 -2.179 -3.044 1.00 0.00 N ATOM 318 CA TRP A 20 2.485 -1.000 -2.113 1.00 0.00 C ATOM 319 C TRP A 20 2.965 -1.479 -0.745 1.00 0.00 C ATOM 320 O TRP A 20 3.919 -0.954 -0.185 1.00 0.00 O ATOM 321 CB TRP A 20 1.031 -0.377 -2.142 1.00 0.00 C ATOM 322 CG TRP A 20 0.375 0.065 -0.830 1.00 0.00 C ATOM 323 CD1 TRP A 20 -0.947 -0.014 -0.592 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.919 0.719 0.342 1.00 0.00 C ATOM 325 NE1 TRP A 20 -1.222 0.515 0.665 1.00 0.00 N ATOM 326 CE2 TRP A 20 -0.101 0.988 1.268 1.00 0.00 C ATOM 327 CE3 TRP A 20 2.178 1.074 0.666 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.160 1.616 2.487 1.00 0.00 C ATOM 329 CZ3 TRP A 20 2.480 1.708 1.875 1.00 0.00 C ATOM 330 CH2 TRP A 20 1.464 1.986 2.788 1.00 0.00 C ATOM 0 H TRP A 20 1.548 -2.412 -3.402 1.00 0.00 H new ATOM 0 HA TRP A 20 3.174 -0.207 -2.403 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.060 0.490 -2.801 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.371 -1.109 -2.607 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -1.680 -0.424 -1.271 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.152 0.544 1.083 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.977 0.863 -0.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -0.640 1.811 3.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.500 1.982 2.101 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.689 2.484 3.720 1.00 0.00 H new ATOM 341 N LEU A 21 2.367 -2.510 -0.253 1.00 0.00 N ATOM 342 CA LEU A 21 2.779 -3.070 1.068 1.00 0.00 C ATOM 343 C LEU A 21 4.128 -3.815 0.991 1.00 0.00 C ATOM 344 O LEU A 21 4.697 -4.146 2.013 1.00 0.00 O ATOM 345 CB LEU A 21 1.700 -4.029 1.621 1.00 0.00 C ATOM 346 CG LEU A 21 0.526 -3.277 2.291 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.033 -2.180 3.229 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.370 -2.645 1.234 1.00 0.00 C ATOM 0 H LEU A 21 1.599 -3.003 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 21 2.895 -2.221 1.741 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.316 -4.646 0.808 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.155 -4.704 2.345 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.040 -4.006 2.871 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.184 -1.670 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.650 -2.625 4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.626 -1.462 2.662 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.192 -2.119 1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.211 -1.940 0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.771 -3.423 0.584 1.00 0.00 H new ATOM 360 N ARG A 22 4.656 -4.045 -0.191 1.00 0.00 N ATOM 361 CA ARG A 22 5.987 -4.723 -0.318 1.00 0.00 C ATOM 362 C ARG A 22 7.069 -3.740 0.164 1.00 0.00 C ATOM 363 O ARG A 22 7.917 -4.093 0.954 1.00 0.00 O ATOM 364 CB ARG A 22 6.248 -5.119 -1.778 1.00 0.00 C ATOM 365 CG ARG A 22 7.298 -6.236 -1.825 1.00 0.00 C ATOM 366 CD ARG A 22 7.662 -6.548 -3.281 1.00 0.00 C ATOM 367 NE ARG A 22 6.823 -7.682 -3.776 1.00 0.00 N ATOM 368 CZ ARG A 22 5.805 -7.455 -4.566 1.00 0.00 C ATOM 369 NH1 ARG A 22 5.979 -7.438 -5.865 1.00 0.00 N ATOM 370 NH2 ARG A 22 4.618 -7.249 -4.055 1.00 0.00 N ATOM 0 H ARG A 22 4.219 -3.790 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 22 6.003 -5.631 0.285 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.323 -5.455 -2.246 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.595 -4.255 -2.344 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.189 -5.933 -1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.912 -7.131 -1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.504 -5.667 -3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.719 -6.805 -3.355 1.00 0.00 H new ATOM 0 HE ARG A 22 7.045 -8.637 -3.496 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.906 -7.601 -6.258 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.187 -7.261 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.488 -7.266 -3.043 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.822 -7.072 -4.668 1.00 0.00 H new ATOM 384 N LYS A 23 7.008 -2.498 -0.294 1.00 0.00 N ATOM 385 CA LYS A 23 7.996 -1.447 0.134 1.00 0.00 C ATOM 386 C LYS A 23 7.664 -0.891 1.546 1.00 0.00 C ATOM 387 O LYS A 23 8.485 -0.210 2.141 1.00 0.00 O ATOM 388 CB LYS A 23 7.959 -0.292 -0.884 1.00 0.00 C ATOM 389 CG LYS A 23 9.218 -0.329 -1.759 1.00 0.00 C ATOM 390 CD LYS A 23 9.029 -1.340 -2.903 1.00 0.00 C ATOM 391 CE LYS A 23 10.143 -2.399 -2.861 1.00 0.00 C ATOM 392 NZ LYS A 23 9.623 -3.666 -2.264 1.00 0.00 N ATOM 0 H LYS A 23 6.304 -2.169 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 23 8.986 -1.900 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.069 -0.374 -1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.896 0.663 -0.362 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.418 0.662 -2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.083 -0.606 -1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.055 -1.822 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.044 -0.823 -3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.514 -2.588 -3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.985 -2.030 -2.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.368 -4.392 -2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.337 -3.494 -1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.802 -3.996 -2.811 1.00 0.00 H new ATOM 406 N LYS A 24 6.474 -1.151 2.074 1.00 0.00 N ATOM 407 CA LYS A 24 6.083 -0.621 3.423 1.00 0.00 C ATOM 408 C LYS A 24 6.145 -1.738 4.489 1.00 0.00 C ATOM 409 O LYS A 24 6.836 -1.601 5.485 1.00 0.00 O ATOM 410 CB LYS A 24 4.655 -0.064 3.302 1.00 0.00 C ATOM 411 CG LYS A 24 4.140 0.484 4.643 1.00 0.00 C ATOM 412 CD LYS A 24 2.774 -0.150 4.958 1.00 0.00 C ATOM 413 CE LYS A 24 2.520 -0.153 6.468 1.00 0.00 C ATOM 414 NZ LYS A 24 3.380 -1.187 7.129 1.00 0.00 N ATOM 0 H LYS A 24 5.757 -1.714 1.616 1.00 0.00 H new ATOM 0 HA LYS A 24 6.772 0.162 3.738 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.636 0.729 2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.987 -0.850 2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.851 0.259 5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.048 1.569 4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.984 0.404 4.451 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.743 -1.170 4.576 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.736 0.831 6.884 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.469 -0.360 6.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.973 -1.438 8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.426 -2.035 6.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.338 -0.806 7.265 1.00 0.00 H new