USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 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 X(o=0,f=-0.054) USER MOD Single : B 11 LYS NZ :NH3+ 160:sc= -3.24 (180deg=-3.89!) USER MOD Single : B 15 GLN : amide:sc= -2.09 K(o=-2.1,f=-0.014) USER MOD Single : B 16 ASN : amide:sc= -5.41! K(o=-5.4!,f=-3.5) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= -0.255 (180deg=-0.255) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ARG B 8 2.914 4.631 1.689 1.00 0.00 N ATOM 88 CA ARG B 8 2.569 5.221 0.402 1.00 0.00 C ATOM 89 C ARG B 8 3.495 4.750 -0.728 1.00 0.00 C ATOM 90 O ARG B 8 3.284 5.095 -1.889 1.00 0.00 O ATOM 91 CB ARG B 8 2.593 6.744 0.520 1.00 0.00 C ATOM 92 CG ARG B 8 2.135 7.472 -0.734 1.00 0.00 C ATOM 93 CD ARG B 8 0.682 7.165 -1.060 1.00 0.00 C ATOM 94 NE ARG B 8 -0.033 8.348 -1.533 1.00 0.00 N ATOM 95 CZ ARG B 8 -1.173 8.302 -2.218 1.00 0.00 C ATOM 96 NH1 ARG B 8 -1.731 7.135 -2.513 1.00 0.00 N ATOM 97 NH2 ARG B 8 -1.755 9.426 -2.611 1.00 0.00 N ATOM 0 HA ARG B 8 1.565 4.887 0.139 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.957 7.043 1.353 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.607 7.063 0.762 1.00 0.00 H new ATOM 0 HG2 ARG B 8 2.259 8.546 -0.597 1.00 0.00 H new ATOM 0 HG3 ARG B 8 2.766 7.183 -1.574 1.00 0.00 H new ATOM 0 HD2 ARG B 8 0.638 6.386 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG B 8 0.186 6.772 -0.172 1.00 0.00 H new ATOM 0 HE ARG B 8 0.365 9.264 -1.326 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -1.286 6.267 -2.214 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -2.605 7.106 -3.038 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -1.329 10.326 -2.388 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -2.629 9.391 -3.136 1.00 0.00 H new ATOM 111 N GLN B 9 4.504 3.944 -0.398 1.00 0.00 N ATOM 112 CA GLN B 9 5.418 3.423 -1.414 1.00 0.00 C ATOM 113 C GLN B 9 4.691 2.385 -2.244 1.00 0.00 C ATOM 114 O GLN B 9 4.354 2.630 -3.403 1.00 0.00 O ATOM 115 CB GLN B 9 6.645 2.811 -0.754 1.00 0.00 C ATOM 116 CG GLN B 9 7.511 2.002 -1.709 1.00 0.00 C ATOM 117 CD GLN B 9 8.231 2.871 -2.721 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.648 3.301 -3.715 1.00 0.00 O ATOM 119 NE2 GLN B 9 9.510 3.132 -2.472 1.00 0.00 N ATOM 0 H GLN B 9 4.708 3.640 0.554 1.00 0.00 H new ATOM 0 HA GLN B 9 5.750 4.236 -2.060 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.247 3.607 -0.317 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.324 2.168 0.065 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.244 1.434 -1.136 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.888 1.279 -2.235 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.954 2.755 -1.635 1.00 0.00 H new ATOM 0 HE22 GLN B 9 10.048 3.710 -3.118 1.00 0.00 H new ATOM 128 N ILE B 10 4.401 1.246 -1.625 1.00 0.00 N ATOM 129 CA ILE B 10 3.640 0.197 -2.281 1.00 0.00 C ATOM 130 C ILE B 10 2.194 0.680 -2.363 1.00 0.00 C ATOM 131 O ILE B 10 1.255 -0.008 -1.968 1.00 0.00 O ATOM 132 CB ILE B 10 3.782 -1.167 -1.525 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.962 -1.951 -2.104 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.521 -2.022 -1.614 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.254 -3.238 -1.364 1.00 0.00 C ATOM 0 H ILE B 10 4.683 1.028 -0.669 1.00 0.00 H new ATOM 0 HA ILE B 10 4.019 0.006 -3.285 1.00 0.00 H new ATOM 0 HB ILE B 10 3.949 -0.936 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.757 -2.181 -3.150 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.851 -1.321 -2.085 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.675 -2.955 -1.073 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.683 -1.482 -1.174 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.303 -2.241 -2.659 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.102 -3.741 -1.829 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.491 -3.014 -0.324 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.380 -3.888 -1.405 1.00 0.00 H new ATOM 147 N LYS B 11 2.030 1.909 -2.885 1.00 0.00 N ATOM 148 CA LYS B 11 0.720 2.520 -3.036 1.00 0.00 C ATOM 149 C LYS B 11 0.000 1.830 -4.161 1.00 0.00 C ATOM 150 O LYS B 11 -0.580 2.452 -5.051 1.00 0.00 O ATOM 151 CB LYS B 11 0.832 4.018 -3.304 1.00 0.00 C ATOM 152 CG LYS B 11 1.538 4.357 -4.605 1.00 0.00 C ATOM 153 CD LYS B 11 0.883 5.542 -5.296 1.00 0.00 C ATOM 154 CE LYS B 11 1.742 6.791 -5.191 1.00 0.00 C ATOM 155 NZ LYS B 11 2.010 7.166 -3.776 1.00 0.00 N ATOM 0 H LYS B 11 2.802 2.493 -3.208 1.00 0.00 H new ATOM 0 HA LYS B 11 0.159 2.404 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.168 4.450 -3.321 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.368 4.486 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.585 4.583 -4.405 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.520 3.491 -5.267 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.712 5.304 -6.346 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.093 5.731 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS B 11 2.687 6.625 -5.707 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.243 7.618 -5.697 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.844 7.787 -3.733 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 1.185 7.667 -3.387 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 2.189 6.307 -3.217 1.00 0.00 H new ATOM 169 N ILE B 12 0.066 0.521 -4.095 1.00 0.00 N ATOM 170 CA ILE B 12 -0.542 -0.340 -5.054 1.00 0.00 C ATOM 171 C ILE B 12 -1.539 -1.243 -4.334 1.00 0.00 C ATOM 172 O ILE B 12 -2.556 -1.642 -4.899 1.00 0.00 O ATOM 173 CB ILE B 12 0.527 -1.194 -5.780 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.941 -0.614 -5.587 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.197 -1.315 -7.259 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.089 0.840 -5.990 1.00 0.00 C ATOM 0 H ILE B 12 0.558 0.024 -3.352 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.057 0.259 -5.805 1.00 0.00 H new ATOM 0 HB ILE B 12 0.514 -2.189 -5.335 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.221 -0.717 -4.539 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.646 -1.211 -6.165 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.958 -1.918 -7.754 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.776 -1.791 -7.377 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.172 -0.322 -7.709 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.116 1.162 -5.820 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.844 0.952 -7.046 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.413 1.453 -5.394 1.00 0.00 H new ATOM 214 N PHE B 14 -0.979 -2.515 -0.053 1.00 0.00 N ATOM 215 CA PHE B 14 -0.807 -2.211 1.371 1.00 0.00 C ATOM 216 C PHE B 14 -0.665 -0.714 1.589 1.00 0.00 C ATOM 217 O PHE B 14 -1.351 -0.133 2.424 1.00 0.00 O ATOM 218 CB PHE B 14 0.401 -2.954 1.940 1.00 0.00 C ATOM 219 CG PHE B 14 0.038 -4.219 2.665 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.415 -5.328 1.969 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.151 -4.299 4.044 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.747 -6.492 2.633 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.180 -5.460 4.713 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.630 -6.560 4.007 1.00 0.00 C ATOM 0 HA PHE B 14 -1.698 -2.550 1.900 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.086 -3.194 1.127 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.936 -2.294 2.623 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.510 -5.281 0.894 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.502 -3.443 4.601 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.098 -7.349 2.078 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -0.087 -5.509 5.788 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.889 -7.470 4.528 1.00 0.00 H new ATOM 234 N GLN B 15 0.195 -0.085 0.805 1.00 0.00 N ATOM 235 CA GLN B 15 0.375 1.355 0.888 1.00 0.00 C ATOM 236 C GLN B 15 -0.659 2.030 -0.009 1.00 0.00 C ATOM 237 O GLN B 15 -0.550 3.216 -0.319 1.00 0.00 O ATOM 238 CB GLN B 15 1.786 1.746 0.451 1.00 0.00 C ATOM 239 CG GLN B 15 2.879 0.937 1.122 1.00 0.00 C ATOM 240 CD GLN B 15 2.813 0.999 2.634 1.00 0.00 C ATOM 241 OE1 GLN B 15 3.481 1.819 3.259 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.012 0.127 3.232 1.00 0.00 N ATOM 0 H GLN B 15 0.777 -0.547 0.106 1.00 0.00 H new ATOM 0 HA GLN B 15 0.240 1.679 1.920 1.00 0.00 H new ATOM 0 HB2 GLN B 15 1.869 1.626 -0.629 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.944 2.803 0.667 1.00 0.00 H new ATOM 0 HG2 GLN B 15 2.803 -0.102 0.802 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.851 1.303 0.790 1.00 0.00 H new ATOM 0 HE21 GLN B 15 1.475 -0.537 2.675 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.933 0.121 4.249 1.00 0.00 H new ATOM 251 N ASN B 16 -1.660 1.246 -0.433 1.00 0.00 N ATOM 252 CA ASN B 16 -2.712 1.734 -1.308 1.00 0.00 C ATOM 253 C ASN B 16 -4.111 1.478 -0.747 1.00 0.00 C ATOM 254 O ASN B 16 -5.077 1.951 -1.305 1.00 0.00 O ATOM 255 CB ASN B 16 -2.600 1.052 -2.666 1.00 0.00 C ATOM 256 CG ASN B 16 -2.979 1.969 -3.815 1.00 0.00 C ATOM 257 OD1 ASN B 16 -3.677 1.560 -4.743 1.00 0.00 O ATOM 258 ND2 ASN B 16 -2.522 3.216 -3.760 1.00 0.00 N ATOM 0 H ASN B 16 -1.755 0.263 -0.176 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.579 2.812 -1.396 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.578 0.701 -2.809 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.244 0.173 -2.681 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -2.747 3.875 -4.505 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -1.946 3.514 -2.972 1.00 0.00 H new ATOM 265 N ARG B 17 -4.236 0.697 0.320 1.00 0.00 N ATOM 266 CA ARG B 17 -5.562 0.379 0.870 1.00 0.00 C ATOM 267 C ARG B 17 -6.485 -0.005 -0.275 1.00 0.00 C ATOM 268 O ARG B 17 -7.685 0.270 -0.251 1.00 0.00 O ATOM 269 CB ARG B 17 -6.184 1.581 1.596 1.00 0.00 C ATOM 270 CG ARG B 17 -7.550 1.308 2.218 1.00 0.00 C ATOM 271 CD ARG B 17 -8.493 2.489 2.040 1.00 0.00 C ATOM 272 NE ARG B 17 -8.799 3.131 3.317 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.173 4.402 3.442 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.300 5.174 2.370 1.00 0.00 N ATOM 275 NH2 ARG B 17 -9.422 4.902 4.644 1.00 0.00 N ATOM 0 H ARG B 17 -3.453 0.275 0.820 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.442 -0.435 1.584 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.501 1.909 2.380 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.279 2.406 0.890 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -7.988 0.420 1.761 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.431 1.094 3.280 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -8.042 3.217 1.365 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -9.417 2.150 1.572 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.721 2.570 4.165 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.111 4.794 1.443 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.587 6.147 2.474 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -9.327 4.313 5.471 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -9.709 5.876 4.742 1.00 0.00 H new ATOM 289 N ARG B 18 -5.886 -0.548 -1.327 1.00 0.00 N ATOM 290 CA ARG B 18 -6.606 -0.869 -2.541 1.00 0.00 C ATOM 291 C ARG B 18 -6.644 0.400 -3.400 1.00 0.00 C ATOM 292 O ARG B 18 -6.656 0.337 -4.630 1.00 0.00 O ATOM 293 CB ARG B 18 -8.026 -1.373 -2.254 1.00 0.00 C ATOM 294 CG ARG B 18 -8.610 -2.222 -3.372 1.00 0.00 C ATOM 295 CD ARG B 18 -7.937 -3.583 -3.450 1.00 0.00 C ATOM 296 NE ARG B 18 -8.476 -4.400 -4.536 1.00 0.00 N ATOM 297 CZ ARG B 18 -8.136 -4.252 -5.814 1.00 0.00 C ATOM 298 NH1 ARG B 18 -7.264 -3.319 -6.172 1.00 0.00 N ATOM 299 NH2 ARG B 18 -8.671 -5.040 -6.737 1.00 0.00 N ATOM 0 H ARG B 18 -4.892 -0.775 -1.358 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.097 -1.679 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.016 -1.957 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.678 -0.517 -2.081 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -9.680 -2.353 -3.209 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.493 -1.703 -4.323 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -6.865 -3.449 -3.595 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.068 -4.107 -2.503 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.152 -5.126 -4.300 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -6.850 -2.710 -5.466 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -7.007 -3.210 -7.153 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.343 -5.759 -6.467 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -8.411 -4.927 -7.717 1.00 0.00 H new ATOM 380 N LYS B 22 -3.564 0.644 2.998 1.00 0.00 N ATOM 381 CA LYS B 22 -4.074 -0.218 4.045 1.00 0.00 C ATOM 382 C LYS B 22 -3.715 -1.678 3.770 1.00 0.00 C ATOM 383 O LYS B 22 -2.825 -2.241 4.406 1.00 0.00 O ATOM 384 CB LYS B 22 -5.590 -0.060 4.157 1.00 0.00 C ATOM 385 CG LYS B 22 -6.233 -0.962 5.200 1.00 0.00 C ATOM 386 CD LYS B 22 -7.691 -1.242 4.870 1.00 0.00 C ATOM 387 CE LYS B 22 -7.837 -1.984 3.550 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.407 -3.347 3.740 1.00 0.00 N ATOM 0 HA LYS B 22 -3.613 0.074 4.989 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.820 0.978 4.399 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.039 -0.268 3.186 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.685 -1.902 5.258 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.164 -0.492 6.181 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.138 -1.832 5.670 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.240 -0.302 4.822 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.479 -1.412 2.881 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.863 -2.062 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -8.491 -3.820 2.818 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -7.781 -3.902 4.358 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.348 -3.272 4.177 1.00 0.00 H new ATOM 402 N LYS B 23 -4.422 -2.280 2.819 1.00 0.00 N ATOM 403 CA LYS B 23 -4.197 -3.670 2.448 1.00 0.00 C ATOM 404 C LYS B 23 -3.682 -3.766 1.012 1.00 0.00 C ATOM 405 O LYS B 23 -2.627 -4.342 0.754 1.00 0.00 O ATOM 406 CB LYS B 23 -5.501 -4.463 2.602 1.00 0.00 C ATOM 407 CG LYS B 23 -5.575 -5.718 1.745 1.00 0.00 C ATOM 408 CD LYS B 23 -6.223 -5.428 0.401 1.00 0.00 C ATOM 409 CE LYS B 23 -7.543 -6.168 0.245 1.00 0.00 C ATOM 410 NZ LYS B 23 -7.393 -7.410 -0.563 1.00 0.00 N ATOM 0 H LYS B 23 -5.162 -1.821 2.288 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.441 -4.094 3.109 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -5.620 -4.744 3.648 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -6.339 -3.814 2.349 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -4.572 -6.115 1.590 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.145 -6.486 2.268 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -6.392 -4.356 0.302 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -5.545 -5.719 -0.401 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -7.936 -6.421 1.230 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -8.273 -5.512 -0.230 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -8.315 -7.884 -0.645 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -7.043 -7.167 -1.512 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -6.716 -8.048 -0.097 1.00 0.00 H new