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= -0.299 K(o=-0.3,f=-2.7!) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -3.06! C(o=-3.1!,f=-2!) USER MOD Single : B 16 ASN : amide:sc= -3.75! C(o=-3.7!,f=-4.8!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 158:sc= -0.0146 (180deg=-0.202) USER MOD ----------------------------------------------------------------- ATOM 87 N ARG B 8 2.732 4.953 1.583 1.00 0.00 N ATOM 88 CA ARG B 8 2.334 5.287 0.224 1.00 0.00 C ATOM 89 C ARG B 8 3.325 4.771 -0.823 1.00 0.00 C ATOM 90 O ARG B 8 3.193 5.076 -2.007 1.00 0.00 O ATOM 91 CB ARG B 8 2.148 6.797 0.095 1.00 0.00 C ATOM 92 CG ARG B 8 1.741 7.254 -1.298 1.00 0.00 C ATOM 93 CD ARG B 8 2.899 7.913 -2.031 1.00 0.00 C ATOM 94 NE ARG B 8 3.344 9.136 -1.365 1.00 0.00 N ATOM 95 CZ ARG B 8 2.751 10.319 -1.512 1.00 0.00 C ATOM 96 NH1 ARG B 8 1.686 10.444 -2.294 1.00 0.00 N ATOM 97 NH2 ARG B 8 3.224 11.380 -0.872 1.00 0.00 N ATOM 0 HA ARG B 8 1.386 4.786 0.027 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.391 7.122 0.808 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.079 7.292 0.371 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.385 6.399 -1.873 1.00 0.00 H new ATOM 0 HG3 ARG B 8 0.910 7.956 -1.223 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.732 7.213 -2.097 1.00 0.00 H new ATOM 0 HD3 ARG B 8 2.596 8.146 -3.052 1.00 0.00 H new ATOM 0 HE ARG B 8 4.157 9.080 -0.751 1.00 0.00 H new ATOM 0 HH11 ARG B 8 1.317 9.631 -2.787 1.00 0.00 H new ATOM 0 HH12 ARG B 8 1.237 11.353 -2.402 1.00 0.00 H new ATOM 0 HH21 ARG B 8 4.041 11.289 -0.268 1.00 0.00 H new ATOM 0 HH22 ARG B 8 2.771 12.287 -0.984 1.00 0.00 H new ATOM 111 N GLN B 9 4.295 3.966 -0.404 1.00 0.00 N ATOM 112 CA GLN B 9 5.253 3.400 -1.347 1.00 0.00 C ATOM 113 C GLN B 9 4.561 2.311 -2.134 1.00 0.00 C ATOM 114 O GLN B 9 4.360 2.433 -3.343 1.00 0.00 O ATOM 115 CB GLN B 9 6.467 2.839 -0.621 1.00 0.00 C ATOM 116 CG GLN B 9 7.414 2.072 -1.534 1.00 0.00 C ATOM 117 CD GLN B 9 8.217 2.983 -2.441 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.659 3.793 -3.179 1.00 0.00 O ATOM 119 NE2 GLN B 9 9.538 2.854 -2.388 1.00 0.00 N ATOM 0 H GLN B 9 4.438 3.693 0.568 1.00 0.00 H new ATOM 0 HA GLN B 9 5.606 4.182 -2.019 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.011 3.658 -0.151 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.131 2.179 0.179 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.096 1.478 -0.926 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.839 1.374 -2.143 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.959 2.169 -1.761 1.00 0.00 H new ATOM 0 HE22 GLN B 9 10.132 3.440 -2.975 1.00 0.00 H new ATOM 128 N ILE B 10 4.133 1.274 -1.429 1.00 0.00 N ATOM 129 CA ILE B 10 3.384 0.203 -2.052 1.00 0.00 C ATOM 130 C ILE B 10 1.969 0.720 -2.273 1.00 0.00 C ATOM 131 O ILE B 10 0.984 0.102 -1.872 1.00 0.00 O ATOM 132 CB ILE B 10 3.405 -1.094 -1.191 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.698 -1.862 -1.448 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.215 -2.000 -1.498 1.00 0.00 C ATOM 135 CD1 ILE B 10 4.879 -3.049 -0.530 1.00 0.00 C ATOM 0 H ILE B 10 4.293 1.155 -0.429 1.00 0.00 H new ATOM 0 HA ILE B 10 3.836 -0.077 -3.003 1.00 0.00 H new ATOM 0 HB ILE B 10 3.343 -0.795 -0.145 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.709 -2.206 -2.482 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.544 -1.186 -1.328 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.268 -2.893 -0.876 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.288 -1.466 -1.289 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.238 -2.288 -2.549 1.00 0.00 H new ATOM 0 HD11 ILE B 10 5.817 -3.551 -0.765 1.00 0.00 H new ATOM 0 HD12 ILE B 10 4.899 -2.709 0.505 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.051 -3.745 -0.667 1.00 0.00 H new ATOM 147 N LYS B 11 1.886 1.887 -2.921 1.00 0.00 N ATOM 148 CA LYS B 11 0.611 2.517 -3.214 1.00 0.00 C ATOM 149 C LYS B 11 -0.079 1.746 -4.314 1.00 0.00 C ATOM 150 O LYS B 11 -0.719 2.306 -5.203 1.00 0.00 O ATOM 151 CB LYS B 11 0.813 3.977 -3.606 1.00 0.00 C ATOM 152 CG LYS B 11 1.535 4.164 -4.932 1.00 0.00 C ATOM 153 CD LYS B 11 0.591 4.658 -6.017 1.00 0.00 C ATOM 154 CE LYS B 11 0.766 6.147 -6.275 1.00 0.00 C ATOM 155 NZ LYS B 11 1.550 6.408 -7.514 1.00 0.00 N ATOM 0 H LYS B 11 2.697 2.411 -3.251 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.018 2.502 -2.324 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.159 4.466 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.379 4.479 -2.821 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.350 4.876 -4.806 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.982 3.219 -5.240 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.773 4.105 -6.938 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.439 4.458 -5.723 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -0.213 6.618 -6.359 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.269 6.606 -5.424 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 1.647 7.434 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.494 5.980 -7.424 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.058 5.992 -8.330 1.00 0.00 H new ATOM 169 N ILE B 12 0.069 0.440 -4.214 1.00 0.00 N ATOM 170 CA ILE B 12 -0.505 -0.491 -5.134 1.00 0.00 C ATOM 171 C ILE B 12 -1.528 -1.336 -4.382 1.00 0.00 C ATOM 172 O ILE B 12 -2.568 -1.707 -4.924 1.00 0.00 O ATOM 173 CB ILE B 12 0.586 -1.399 -5.753 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.992 -0.790 -5.585 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.291 -1.662 -7.221 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.112 0.658 -6.022 1.00 0.00 C ATOM 0 H ILE B 12 0.607 -0.003 -3.469 1.00 0.00 H new ATOM 0 HA ILE B 12 -0.986 0.050 -5.949 1.00 0.00 H new ATOM 0 HB ILE B 12 0.570 -2.348 -5.217 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.282 -0.864 -4.537 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.703 -1.388 -6.156 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.068 -2.302 -7.639 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.676 -2.157 -7.315 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.269 -0.716 -7.763 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.135 1.001 -5.867 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.857 0.742 -7.078 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.430 1.273 -5.434 1.00 0.00 H new ATOM 214 N PHE B 14 -0.902 -2.500 -0.108 1.00 0.00 N ATOM 215 CA PHE B 14 -0.675 -2.183 1.307 1.00 0.00 C ATOM 216 C PHE B 14 -0.633 -0.684 1.527 1.00 0.00 C ATOM 217 O PHE B 14 -1.452 -0.135 2.256 1.00 0.00 O ATOM 218 CB PHE B 14 0.619 -2.819 1.802 1.00 0.00 C ATOM 219 CG PHE B 14 0.465 -4.255 2.214 1.00 0.00 C ATOM 220 CD1 PHE B 14 0.098 -5.219 1.288 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.688 -4.641 3.526 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.044 -6.542 1.664 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.548 -5.961 3.907 1.00 0.00 C ATOM 224 CZ PHE B 14 0.182 -6.913 2.976 1.00 0.00 C ATOM 0 HA PHE B 14 -1.508 -2.594 1.877 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.370 -2.754 1.015 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.995 -2.245 2.649 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.079 -4.934 0.262 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.975 -3.901 4.259 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.331 -7.284 0.934 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.725 -6.249 4.933 1.00 0.00 H new ATOM 0 HZ PHE B 14 0.073 -7.946 3.273 1.00 0.00 H new ATOM 234 N GLN B 15 0.300 -0.020 0.870 1.00 0.00 N ATOM 235 CA GLN B 15 0.405 1.422 0.975 1.00 0.00 C ATOM 236 C GLN B 15 -0.587 2.066 0.012 1.00 0.00 C ATOM 237 O GLN B 15 -0.418 3.211 -0.407 1.00 0.00 O ATOM 238 CB GLN B 15 1.839 1.867 0.678 1.00 0.00 C ATOM 239 CG GLN B 15 2.816 1.649 1.831 1.00 0.00 C ATOM 240 CD GLN B 15 2.238 0.823 2.968 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.606 -0.336 3.159 1.00 0.00 O ATOM 242 NE2 GLN B 15 1.328 1.418 3.730 1.00 0.00 N ATOM 0 H GLN B 15 0.993 -0.455 0.261 1.00 0.00 H new ATOM 0 HA GLN B 15 0.163 1.740 1.989 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.201 1.327 -0.197 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.832 2.926 0.418 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.710 1.154 1.451 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.129 2.618 2.219 1.00 0.00 H new ATOM 0 HE21 GLN B 15 1.051 2.381 3.537 1.00 0.00 H new ATOM 0 HE22 GLN B 15 0.905 0.913 4.509 1.00 0.00 H new ATOM 251 N ASN B 16 -1.627 1.299 -0.330 1.00 0.00 N ATOM 252 CA ASN B 16 -2.662 1.747 -1.242 1.00 0.00 C ATOM 253 C ASN B 16 -4.067 1.493 -0.697 1.00 0.00 C ATOM 254 O ASN B 16 -5.026 2.019 -1.223 1.00 0.00 O ATOM 255 CB ASN B 16 -2.503 1.019 -2.559 1.00 0.00 C ATOM 256 CG ASN B 16 -2.952 1.855 -3.742 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.716 3.063 -3.790 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.606 1.215 -4.706 1.00 0.00 N ATOM 0 H ASN B 16 -1.767 0.352 0.022 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.549 2.823 -1.372 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.458 0.739 -2.692 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.080 0.095 -2.532 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -3.934 1.726 -5.526 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.780 0.213 -4.626 1.00 0.00 H new ATOM 265 N ARG B 17 -4.201 0.657 0.327 1.00 0.00 N ATOM 266 CA ARG B 17 -5.523 0.333 0.874 1.00 0.00 C ATOM 267 C ARG B 17 -6.454 -0.060 -0.266 1.00 0.00 C ATOM 268 O ARG B 17 -7.670 0.095 -0.173 1.00 0.00 O ATOM 269 CB ARG B 17 -6.145 1.533 1.603 1.00 0.00 C ATOM 270 CG ARG B 17 -7.557 1.297 2.125 1.00 0.00 C ATOM 271 CD ARG B 17 -7.904 2.255 3.254 1.00 0.00 C ATOM 272 NE ARG B 17 -9.046 1.788 4.037 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.306 1.831 3.608 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.590 2.316 2.406 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.286 1.387 4.384 1.00 0.00 N ATOM 0 H ARG B 17 -3.422 0.193 0.794 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.397 -0.484 1.584 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.503 1.805 2.441 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.161 2.385 0.924 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.272 1.419 1.311 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.648 0.270 2.478 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.040 2.373 3.908 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.126 3.238 2.840 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.868 1.407 4.966 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.841 2.659 1.804 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -11.557 2.346 2.084 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.074 1.013 5.309 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.251 1.420 4.056 1.00 0.00 H new ATOM 289 N ARG B 18 -5.859 -0.485 -1.373 1.00 0.00 N ATOM 290 CA ARG B 18 -6.597 -0.802 -2.580 1.00 0.00 C ATOM 291 C ARG B 18 -6.652 0.468 -3.438 1.00 0.00 C ATOM 292 O ARG B 18 -6.739 0.401 -4.664 1.00 0.00 O ATOM 293 CB ARG B 18 -8.011 -1.310 -2.278 1.00 0.00 C ATOM 294 CG ARG B 18 -8.586 -2.194 -3.374 1.00 0.00 C ATOM 295 CD ARG B 18 -8.820 -1.411 -4.656 1.00 0.00 C ATOM 296 NE ARG B 18 -10.076 -1.785 -5.303 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.269 -1.334 -4.921 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.373 -0.491 -3.900 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.361 -1.725 -5.563 1.00 0.00 N ATOM 0 H ARG B 18 -4.851 -0.618 -1.455 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.090 -1.608 -3.110 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.995 -1.869 -1.342 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.671 -0.456 -2.128 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.904 -3.021 -3.571 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.526 -2.630 -3.036 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -8.831 -0.344 -4.433 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -7.992 -1.585 -5.343 1.00 0.00 H new ATOM 0 HE ARG B 18 -10.036 -2.429 -6.093 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.536 -0.185 -3.404 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -12.290 -0.149 -3.612 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.287 -2.371 -6.349 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -13.275 -1.380 -5.271 1.00 0.00 H new ATOM 380 N LYS B 22 -3.565 0.626 3.019 1.00 0.00 N ATOM 381 CA LYS B 22 -4.086 -0.237 4.059 1.00 0.00 C ATOM 382 C LYS B 22 -3.707 -1.694 3.798 1.00 0.00 C ATOM 383 O LYS B 22 -2.782 -2.225 4.413 1.00 0.00 O ATOM 384 CB LYS B 22 -5.606 -0.082 4.135 1.00 0.00 C ATOM 385 CG LYS B 22 -6.260 -0.895 5.243 1.00 0.00 C ATOM 386 CD LYS B 22 -6.822 -2.217 4.730 1.00 0.00 C ATOM 387 CE LYS B 22 -7.769 -2.014 3.555 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.732 -3.142 3.418 1.00 0.00 N ATOM 0 HA LYS B 22 -3.647 0.055 5.013 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.846 0.971 4.282 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.039 -0.377 3.179 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.529 -1.092 6.027 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.062 -0.312 5.695 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -6.001 -2.867 4.427 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.349 -2.725 5.538 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.318 -1.082 3.688 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.192 -1.916 2.636 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.359 -2.966 2.607 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.209 -4.028 3.266 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.301 -3.220 4.285 1.00 0.00 H new ATOM 402 N LYS B 23 -4.427 -2.334 2.884 1.00 0.00 N ATOM 403 CA LYS B 23 -4.175 -3.725 2.537 1.00 0.00 C ATOM 404 C LYS B 23 -3.572 -3.827 1.137 1.00 0.00 C ATOM 405 O LYS B 23 -2.481 -4.366 0.954 1.00 0.00 O ATOM 406 CB LYS B 23 -5.482 -4.523 2.614 1.00 0.00 C ATOM 407 CG LYS B 23 -5.440 -5.859 1.887 1.00 0.00 C ATOM 408 CD LYS B 23 -5.738 -5.690 0.407 1.00 0.00 C ATOM 409 CE LYS B 23 -6.713 -6.743 -0.094 1.00 0.00 C ATOM 410 NZ LYS B 23 -8.067 -6.576 0.504 1.00 0.00 N ATOM 0 H LYS B 23 -5.195 -1.907 2.367 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.461 -4.142 3.247 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -5.726 -4.700 3.662 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -6.288 -3.920 2.196 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -4.457 -6.314 2.013 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.166 -6.540 2.331 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -6.152 -4.697 0.230 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.810 -5.754 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -6.786 -6.683 -1.180 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -6.330 -7.735 0.145 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -8.774 -7.036 -0.104 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -8.086 -7.012 1.448 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -8.288 -5.563 0.586 1.00 0.00 H new