USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 131 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 : B 9 GLN : amide:sc= -0.397 X(o=-0.4,f=0) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -6.44! C(o=-6.4!,f=-16!) USER MOD Single : B 16 ASN : amide:sc= -5.82! C(o=-5.8!,f=-6.3!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ARG B 8 2.490 4.645 1.620 1.00 0.00 N ATOM 88 CA ARG B 8 2.146 5.154 0.302 1.00 0.00 C ATOM 89 C ARG B 8 3.016 4.559 -0.812 1.00 0.00 C ATOM 90 O ARG B 8 2.541 4.374 -1.928 1.00 0.00 O ATOM 91 CB ARG B 8 2.243 6.674 0.295 1.00 0.00 C ATOM 92 CG ARG B 8 1.575 7.325 -0.906 1.00 0.00 C ATOM 93 CD ARG B 8 0.286 8.030 -0.517 1.00 0.00 C ATOM 94 NE ARG B 8 0.536 9.351 0.055 1.00 0.00 N ATOM 95 CZ ARG B 8 0.557 9.611 1.362 1.00 0.00 C ATOM 96 NH1 ARG B 8 0.337 8.647 2.249 1.00 0.00 N ATOM 97 NH2 ARG B 8 0.796 10.845 1.785 1.00 0.00 N ATOM 0 HA ARG B 8 1.121 4.847 0.095 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.789 7.062 1.207 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.294 6.962 0.315 1.00 0.00 H new ATOM 0 HG2 ARG B 8 2.260 8.042 -1.359 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.362 6.567 -1.660 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -0.352 8.130 -1.395 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -0.258 7.420 0.204 1.00 0.00 H new ATOM 0 HE ARG B 8 0.705 10.125 -0.588 1.00 0.00 H new ATOM 0 HH11 ARG B 8 0.149 7.696 1.932 1.00 0.00 H new ATOM 0 HH12 ARG B 8 0.356 8.858 3.247 1.00 0.00 H new ATOM 0 HH21 ARG B 8 0.963 11.592 1.111 1.00 0.00 H new ATOM 0 HH22 ARG B 8 0.813 11.047 2.785 1.00 0.00 H new ATOM 111 N GLN B 9 4.282 4.250 -0.523 1.00 0.00 N ATOM 112 CA GLN B 9 5.165 3.665 -1.541 1.00 0.00 C ATOM 113 C GLN B 9 4.431 2.570 -2.296 1.00 0.00 C ATOM 114 O GLN B 9 4.139 2.712 -3.483 1.00 0.00 O ATOM 115 CB GLN B 9 6.435 3.106 -0.901 1.00 0.00 C ATOM 116 CG GLN B 9 7.292 2.279 -1.851 1.00 0.00 C ATOM 117 CD GLN B 9 8.097 3.135 -2.810 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.318 3.238 -2.692 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.415 3.754 -3.765 1.00 0.00 N ATOM 0 H GLN B 9 4.715 4.391 0.390 1.00 0.00 H new ATOM 0 HA GLN B 9 5.453 4.449 -2.241 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.031 3.934 -0.517 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.158 2.489 -0.046 1.00 0.00 H new ATOM 0 HG2 GLN B 9 7.971 1.654 -1.271 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.650 1.607 -2.421 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.403 3.640 -3.825 1.00 0.00 H new ATOM 0 HE22 GLN B 9 7.903 4.344 -4.439 1.00 0.00 H new ATOM 128 N ILE B 10 4.089 1.502 -1.592 1.00 0.00 N ATOM 129 CA ILE B 10 3.335 0.422 -2.194 1.00 0.00 C ATOM 130 C ILE B 10 1.887 0.881 -2.329 1.00 0.00 C ATOM 131 O ILE B 10 0.956 0.232 -1.853 1.00 0.00 O ATOM 132 CB ILE B 10 3.467 -0.902 -1.380 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.752 -1.622 -1.785 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.280 -1.834 -1.609 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.109 -2.772 -0.872 1.00 0.00 C ATOM 0 H ILE B 10 4.322 1.363 -0.609 1.00 0.00 H new ATOM 0 HA ILE B 10 3.735 0.192 -3.181 1.00 0.00 H new ATOM 0 HB ILE B 10 3.491 -0.639 -0.322 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.645 -1.996 -2.803 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.574 -0.906 -1.793 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.413 -2.744 -1.023 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.361 -1.335 -1.301 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.217 -2.090 -2.667 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.032 -3.238 -1.218 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.248 -2.401 0.143 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.305 -3.508 -0.882 1.00 0.00 H new ATOM 147 N LYS B 11 1.707 2.022 -3.007 1.00 0.00 N ATOM 148 CA LYS B 11 0.381 2.572 -3.235 1.00 0.00 C ATOM 149 C LYS B 11 -0.291 1.764 -4.318 1.00 0.00 C ATOM 150 O LYS B 11 -0.932 2.293 -5.227 1.00 0.00 O ATOM 151 CB LYS B 11 0.445 4.047 -3.626 1.00 0.00 C ATOM 152 CG LYS B 11 1.265 4.314 -4.879 1.00 0.00 C ATOM 153 CD LYS B 11 0.426 4.978 -5.962 1.00 0.00 C ATOM 154 CE LYS B 11 0.940 6.371 -6.295 1.00 0.00 C ATOM 155 NZ LYS B 11 -0.021 7.133 -7.138 1.00 0.00 N ATOM 0 H LYS B 11 2.467 2.575 -3.403 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.195 2.513 -2.311 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.569 4.417 -3.781 1.00 0.00 H new ATOM 0 HB3 LYS B 11 0.869 4.615 -2.798 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.113 4.952 -4.631 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.672 3.376 -5.256 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.437 4.361 -6.861 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.611 5.042 -5.632 1.00 0.00 H new ATOM 0 HE2 LYS B 11 1.126 6.919 -5.371 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.894 6.291 -6.816 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 0.368 8.076 -7.342 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -0.179 6.624 -8.031 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -0.924 7.233 -6.631 1.00 0.00 H new ATOM 169 N ILE B 12 -0.127 0.463 -4.185 1.00 0.00 N ATOM 170 CA ILE B 12 -0.684 -0.498 -5.091 1.00 0.00 C ATOM 171 C ILE B 12 -1.634 -1.410 -4.316 1.00 0.00 C ATOM 172 O ILE B 12 -2.637 -1.880 -4.853 1.00 0.00 O ATOM 173 CB ILE B 12 0.430 -1.337 -5.762 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.818 -0.708 -5.542 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.150 -1.504 -7.248 1.00 0.00 C ATOM 176 CD1 ILE B 12 1.937 0.731 -6.007 1.00 0.00 C ATOM 0 H ILE B 12 0.410 0.045 -3.425 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.227 0.025 -5.878 1.00 0.00 H new ATOM 0 HB ILE B 12 0.433 -2.321 -5.293 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.060 -0.755 -4.480 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.562 -1.308 -6.065 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.944 -2.096 -7.703 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.805 -2.011 -7.384 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.111 -0.524 -7.723 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.947 1.094 -5.814 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.730 0.786 -7.076 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.220 1.349 -5.466 1.00 0.00 H new ATOM 214 N PHE B 14 -0.942 -2.534 -0.027 1.00 0.00 N ATOM 215 CA PHE B 14 -0.742 -2.228 1.392 1.00 0.00 C ATOM 216 C PHE B 14 -0.654 -0.735 1.619 1.00 0.00 C ATOM 217 O PHE B 14 -1.444 -0.163 2.366 1.00 0.00 O ATOM 218 CB PHE B 14 0.510 -2.919 1.919 1.00 0.00 C ATOM 219 CG PHE B 14 0.214 -4.175 2.676 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.347 -5.268 2.037 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.491 -4.260 4.028 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.622 -6.428 2.736 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.218 -5.416 4.734 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.340 -6.503 4.087 1.00 0.00 C ATOM 0 HA PHE B 14 -1.605 -2.605 1.941 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.168 -3.153 1.082 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.052 -2.230 2.567 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.572 -5.213 0.982 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.926 -3.413 4.538 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.057 -7.275 2.227 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.440 -5.470 5.790 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.555 -7.408 4.636 1.00 0.00 H new ATOM 234 N GLN B 15 0.284 -0.104 0.949 1.00 0.00 N ATOM 235 CA GLN B 15 0.447 1.330 1.047 1.00 0.00 C ATOM 236 C GLN B 15 -0.540 1.997 0.089 1.00 0.00 C ATOM 237 O GLN B 15 -0.372 3.153 -0.297 1.00 0.00 O ATOM 238 CB GLN B 15 1.892 1.705 0.717 1.00 0.00 C ATOM 239 CG GLN B 15 2.821 1.723 1.926 1.00 0.00 C ATOM 240 CD GLN B 15 2.623 0.546 2.860 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.004 -0.447 2.504 1.00 0.00 O ATOM 242 NE2 GLN B 15 3.158 0.656 4.070 1.00 0.00 N ATOM 0 H GLN B 15 0.949 -0.564 0.327 1.00 0.00 H new ATOM 0 HA GLN B 15 0.239 1.675 2.060 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.281 0.999 -0.016 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.903 2.689 0.249 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.854 1.732 1.580 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.663 2.648 2.481 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.667 1.502 4.328 1.00 0.00 H new ATOM 0 HE22 GLN B 15 3.060 -0.105 4.742 1.00 0.00 H new ATOM 251 N ASN B 16 -1.572 1.229 -0.292 1.00 0.00 N ATOM 252 CA ASN B 16 -2.603 1.687 -1.207 1.00 0.00 C ATOM 253 C ASN B 16 -4.011 1.492 -0.649 1.00 0.00 C ATOM 254 O ASN B 16 -4.947 2.103 -1.120 1.00 0.00 O ATOM 255 CB ASN B 16 -2.503 0.910 -2.507 1.00 0.00 C ATOM 256 CG ASN B 16 -3.088 1.671 -3.682 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.885 2.877 -3.819 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.823 0.968 -4.536 1.00 0.00 N ATOM 0 H ASN B 16 -1.706 0.271 0.033 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.440 2.753 -1.362 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.457 0.681 -2.711 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.023 -0.042 -2.399 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.245 1.427 -5.344 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.966 -0.030 -4.384 1.00 0.00 H new ATOM 265 N ARG B 17 -4.183 0.599 0.312 1.00 0.00 N ATOM 266 CA ARG B 17 -5.522 0.320 0.841 1.00 0.00 C ATOM 267 C ARG B 17 -6.436 -0.060 -0.314 1.00 0.00 C ATOM 268 O ARG B 17 -7.654 0.092 -0.237 1.00 0.00 O ATOM 269 CB ARG B 17 -6.134 1.542 1.538 1.00 0.00 C ATOM 270 CG ARG B 17 -7.544 1.321 2.073 1.00 0.00 C ATOM 271 CD ARG B 17 -8.555 2.216 1.373 1.00 0.00 C ATOM 272 NE ARG B 17 -9.931 1.895 1.750 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.685 0.993 1.123 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.202 0.309 0.094 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.928 0.772 1.531 1.00 0.00 N ATOM 0 H ARG B 17 -3.431 0.059 0.740 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.427 -0.486 1.569 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.487 1.836 2.364 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.152 2.375 0.835 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -7.826 0.277 1.937 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.562 1.519 3.145 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -8.347 3.257 1.618 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.442 2.114 0.294 1.00 0.00 H new ATOM 0 HE ARG B 17 -10.339 2.392 2.542 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.246 0.472 -0.223 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -10.786 -0.380 -0.380 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -12.305 1.292 2.323 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.507 0.082 1.052 1.00 0.00 H new ATOM 289 N ARG B 18 -5.817 -0.468 -1.415 1.00 0.00 N ATOM 290 CA ARG B 18 -6.519 -0.778 -2.647 1.00 0.00 C ATOM 291 C ARG B 18 -6.487 0.476 -3.529 1.00 0.00 C ATOM 292 O ARG B 18 -6.580 0.395 -4.754 1.00 0.00 O ATOM 293 CB ARG B 18 -7.966 -1.225 -2.403 1.00 0.00 C ATOM 294 CG ARG B 18 -8.603 -1.897 -3.608 1.00 0.00 C ATOM 295 CD ARG B 18 -9.093 -0.875 -4.622 1.00 0.00 C ATOM 296 NE ARG B 18 -8.427 -1.024 -5.914 1.00 0.00 N ATOM 297 CZ ARG B 18 -8.579 -2.079 -6.711 1.00 0.00 C ATOM 298 NH1 ARG B 18 -9.380 -3.077 -6.355 1.00 0.00 N ATOM 299 NH2 ARG B 18 -7.932 -2.137 -7.866 1.00 0.00 N ATOM 0 H ARG B 18 -4.806 -0.593 -1.475 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.022 -1.616 -3.137 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.988 -1.914 -1.559 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.564 -0.358 -2.122 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.879 -2.561 -4.080 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.438 -2.516 -3.281 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.170 -0.983 -4.754 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.918 0.130 -4.238 1.00 0.00 H new ATOM 0 HE ARG B 18 -7.808 -0.274 -6.224 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.882 -3.037 -5.468 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -9.494 -3.884 -6.969 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -7.317 -1.373 -8.145 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -8.049 -2.946 -8.476 1.00 0.00 H new ATOM 380 N LYS B 22 -3.679 0.603 3.036 1.00 0.00 N ATOM 381 CA LYS B 22 -4.261 -0.279 4.034 1.00 0.00 C ATOM 382 C LYS B 22 -3.832 -1.727 3.788 1.00 0.00 C ATOM 383 O LYS B 22 -2.910 -2.227 4.433 1.00 0.00 O ATOM 384 CB LYS B 22 -5.788 -0.160 4.012 1.00 0.00 C ATOM 385 CG LYS B 22 -6.490 -1.051 5.023 1.00 0.00 C ATOM 386 CD LYS B 22 -7.953 -1.253 4.661 1.00 0.00 C ATOM 387 CE LYS B 22 -8.110 -2.095 3.402 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.533 -2.447 3.144 1.00 0.00 N ATOM 0 HA LYS B 22 -3.900 0.020 5.018 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -6.065 0.877 4.203 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.147 -0.407 3.013 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.988 -2.017 5.069 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.417 -0.606 6.015 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.469 -1.737 5.490 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.428 -0.283 4.512 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.710 -1.549 2.548 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.522 -3.008 3.500 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.597 -3.020 2.279 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.907 -2.990 3.948 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -10.090 -1.577 3.025 1.00 0.00 H new ATOM 402 N LYS B 23 -4.502 -2.393 2.849 1.00 0.00 N ATOM 403 CA LYS B 23 -4.185 -3.778 2.515 1.00 0.00 C ATOM 404 C LYS B 23 -3.713 -3.892 1.068 1.00 0.00 C ATOM 405 O LYS B 23 -2.597 -4.334 0.800 1.00 0.00 O ATOM 406 CB LYS B 23 -5.409 -4.669 2.730 1.00 0.00 C ATOM 407 CG LYS B 23 -5.075 -6.030 3.318 1.00 0.00 C ATOM 408 CD LYS B 23 -4.570 -5.907 4.747 1.00 0.00 C ATOM 409 CE LYS B 23 -3.725 -7.106 5.145 1.00 0.00 C ATOM 410 NZ LYS B 23 -4.490 -8.072 5.980 1.00 0.00 N ATOM 0 H LYS B 23 -5.268 -1.994 2.306 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.381 -4.109 3.172 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.108 -4.158 3.392 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.918 -4.809 1.776 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.961 -6.665 3.297 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.318 -6.518 2.704 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.981 -4.996 4.848 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -5.417 -5.816 5.427 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -3.363 -7.609 4.248 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -2.848 -6.765 5.695 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -3.878 -8.875 6.230 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -4.814 -7.600 6.848 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -5.313 -8.417 5.446 1.00 0.00 H new