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= -0.853 K(o=-0.85,f=-0.041) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -5.04! K(o=-5!,f=-2.2) USER MOD Single : B 16 ASN : amide:sc= -7.06! C(o=-7.1!,f=-4.2!) 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 2.541 5.005 1.546 1.00 0.00 N ATOM 88 CA ARG B 8 2.169 5.289 0.170 1.00 0.00 C ATOM 89 C ARG B 8 3.213 4.815 -0.842 1.00 0.00 C ATOM 90 O ARG B 8 3.132 5.158 -2.021 1.00 0.00 O ATOM 91 CB ARG B 8 1.904 6.782 0.006 1.00 0.00 C ATOM 92 CG ARG B 8 1.253 7.147 -1.320 1.00 0.00 C ATOM 93 CD ARG B 8 -0.153 7.695 -1.125 1.00 0.00 C ATOM 94 NE ARG B 8 -0.213 9.141 -1.338 1.00 0.00 N ATOM 95 CZ ARG B 8 -0.068 10.045 -0.370 1.00 0.00 C ATOM 96 NH1 ARG B 8 0.147 9.666 0.884 1.00 0.00 N ATOM 97 NH2 ARG B 8 -0.139 11.338 -0.658 1.00 0.00 N ATOM 0 HA ARG B 8 1.260 4.726 -0.041 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.263 7.119 0.820 1.00 0.00 H new ATOM 0 HB3 ARG B 8 2.847 7.321 0.098 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.865 7.889 -1.834 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.215 6.266 -1.961 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -0.834 7.198 -1.816 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -0.496 7.463 -0.117 1.00 0.00 H new ATOM 0 HE ARG B 8 -0.376 9.478 -2.287 1.00 0.00 H new ATOM 0 HH11 ARG B 8 0.203 8.674 1.115 1.00 0.00 H new ATOM 0 HH12 ARG B 8 0.257 10.367 1.617 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -0.304 11.638 -1.619 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -0.028 12.032 0.081 1.00 0.00 H new ATOM 111 N GLN B 9 4.167 3.996 -0.407 1.00 0.00 N ATOM 112 CA GLN B 9 5.164 3.462 -1.329 1.00 0.00 C ATOM 113 C GLN B 9 4.508 2.354 -2.121 1.00 0.00 C ATOM 114 O GLN B 9 4.341 2.455 -3.337 1.00 0.00 O ATOM 115 CB GLN B 9 6.384 2.938 -0.581 1.00 0.00 C ATOM 116 CG GLN B 9 7.326 2.124 -1.459 1.00 0.00 C ATOM 117 CD GLN B 9 8.115 2.987 -2.424 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.321 3.170 -2.268 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.434 3.523 -3.431 1.00 0.00 N ATOM 0 H GLN B 9 4.270 3.692 0.561 1.00 0.00 H new ATOM 0 HA GLN B 9 5.516 4.251 -1.994 1.00 0.00 H new ATOM 0 HB2 GLN B 9 6.931 3.780 -0.157 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.052 2.321 0.254 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.017 1.568 -0.826 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.749 1.390 -2.022 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.434 3.345 -3.522 1.00 0.00 H new ATOM 0 HE22 GLN B 9 7.911 4.113 -4.113 1.00 0.00 H new ATOM 128 N ILE B 10 4.062 1.331 -1.407 1.00 0.00 N ATOM 129 CA ILE B 10 3.335 0.242 -2.023 1.00 0.00 C ATOM 130 C ILE B 10 1.922 0.750 -2.283 1.00 0.00 C ATOM 131 O ILE B 10 0.931 0.132 -1.897 1.00 0.00 O ATOM 132 CB ILE B 10 3.337 -1.032 -1.129 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.662 -1.771 -1.297 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.187 -1.972 -1.481 1.00 0.00 C ATOM 135 CD1 ILE B 10 4.811 -2.956 -0.368 1.00 0.00 C ATOM 0 H ILE B 10 4.193 1.236 -0.400 1.00 0.00 H new ATOM 0 HA ILE B 10 3.811 -0.059 -2.956 1.00 0.00 H new ATOM 0 HB ILE B 10 3.209 -0.714 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.750 -2.114 -2.328 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.482 -1.075 -1.121 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.223 -2.849 -0.835 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.238 -1.455 -1.338 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.277 -2.284 -2.522 1.00 0.00 H new ATOM 0 HD11 ILE B 10 5.775 -3.435 -0.541 1.00 0.00 H new ATOM 0 HD12 ILE B 10 4.755 -2.617 0.666 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.011 -3.671 -0.559 1.00 0.00 H new ATOM 147 N LYS B 11 1.849 1.910 -2.950 1.00 0.00 N ATOM 148 CA LYS B 11 0.579 2.529 -3.283 1.00 0.00 C ATOM 149 C LYS B 11 -0.072 1.733 -4.390 1.00 0.00 C ATOM 150 O LYS B 11 -0.630 2.273 -5.345 1.00 0.00 O ATOM 151 CB LYS B 11 0.777 3.987 -3.697 1.00 0.00 C ATOM 152 CG LYS B 11 1.441 4.160 -5.055 1.00 0.00 C ATOM 153 CD LYS B 11 0.452 4.658 -6.098 1.00 0.00 C ATOM 154 CE LYS B 11 0.660 6.133 -6.403 1.00 0.00 C ATOM 155 NZ LYS B 11 -0.214 6.598 -7.516 1.00 0.00 N ATOM 0 H LYS B 11 2.665 2.433 -3.267 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.070 2.528 -2.407 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.193 4.485 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.381 4.490 -2.942 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.268 4.865 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.865 3.209 -5.378 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.563 4.077 -7.013 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.566 4.499 -5.741 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.453 6.721 -5.509 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.704 6.306 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -0.042 7.608 -7.693 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 0.000 6.054 -8.376 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -1.211 6.457 -7.257 1.00 0.00 H new ATOM 169 N ILE B 12 0.023 0.433 -4.228 1.00 0.00 N ATOM 170 CA ILE B 12 -0.521 -0.518 -5.145 1.00 0.00 C ATOM 171 C ILE B 12 -1.539 -1.370 -4.400 1.00 0.00 C ATOM 172 O ILE B 12 -2.584 -1.730 -4.941 1.00 0.00 O ATOM 173 CB ILE B 12 0.596 -1.419 -5.732 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.990 -0.805 -5.507 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.356 -1.669 -7.213 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.143 0.618 -6.007 1.00 0.00 C ATOM 0 H ILE B 12 0.495 0.006 -3.431 1.00 0.00 H new ATOM 0 HA ILE B 12 -0.997 0.005 -5.974 1.00 0.00 H new ATOM 0 HB ILE B 12 0.564 -2.373 -5.207 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.214 -0.827 -4.441 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.732 -1.431 -6.002 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.150 -2.303 -7.608 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.605 -2.165 -7.347 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.352 -0.718 -7.746 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.156 0.967 -5.806 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.955 0.649 -7.080 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.429 1.262 -5.495 1.00 0.00 H new ATOM 214 N PHE B 14 -0.937 -2.505 -0.129 1.00 0.00 N ATOM 215 CA PHE B 14 -0.753 -2.194 1.292 1.00 0.00 C ATOM 216 C PHE B 14 -0.664 -0.698 1.532 1.00 0.00 C ATOM 217 O PHE B 14 -1.443 -0.144 2.299 1.00 0.00 O ATOM 218 CB PHE B 14 0.485 -2.900 1.832 1.00 0.00 C ATOM 219 CG PHE B 14 0.174 -4.188 2.531 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.218 -5.306 1.813 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.275 -4.282 3.908 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.504 -6.495 2.456 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.009 -5.468 4.559 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.399 -6.576 3.832 1.00 0.00 C ATOM 0 HA PHE B 14 -1.629 -2.559 1.829 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.170 -3.098 1.008 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.002 -2.235 2.524 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.301 -5.247 0.738 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.579 -3.419 4.481 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.809 -7.359 1.885 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.074 -5.528 5.634 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.621 -7.504 4.338 1.00 0.00 H new ATOM 234 N GLN B 15 0.259 -0.038 0.855 1.00 0.00 N ATOM 235 CA GLN B 15 0.392 1.403 0.985 1.00 0.00 C ATOM 236 C GLN B 15 -0.593 2.077 0.028 1.00 0.00 C ATOM 237 O GLN B 15 -0.409 3.224 -0.382 1.00 0.00 O ATOM 238 CB GLN B 15 1.836 1.829 0.696 1.00 0.00 C ATOM 239 CG GLN B 15 2.769 1.786 1.906 1.00 0.00 C ATOM 240 CD GLN B 15 2.201 1.041 3.102 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.007 1.617 4.170 1.00 0.00 O ATOM 242 NE2 GLN B 15 1.938 -0.246 2.929 1.00 0.00 N ATOM 0 H GLN B 15 0.923 -0.472 0.214 1.00 0.00 H new ATOM 0 HA GLN B 15 0.159 1.711 2.004 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.242 1.183 -0.082 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.828 2.843 0.296 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.707 1.316 1.611 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.004 2.807 2.206 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.114 -0.686 2.026 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.560 -0.797 3.699 1.00 0.00 H new ATOM 251 N ASN B 16 -1.645 1.324 -0.320 1.00 0.00 N ATOM 252 CA ASN B 16 -2.690 1.780 -1.222 1.00 0.00 C ATOM 253 C ASN B 16 -4.088 1.491 -0.663 1.00 0.00 C ATOM 254 O ASN B 16 -5.067 2.015 -1.154 1.00 0.00 O ATOM 255 CB ASN B 16 -2.531 1.078 -2.561 1.00 0.00 C ATOM 256 CG ASN B 16 -2.915 1.964 -3.728 1.00 0.00 C ATOM 257 OD1 ASN B 16 -3.707 1.573 -4.586 1.00 0.00 O ATOM 258 ND2 ASN B 16 -2.354 3.168 -3.768 1.00 0.00 N ATOM 0 H ASN B 16 -1.788 0.375 0.024 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.591 2.859 -1.339 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.496 0.756 -2.678 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.148 0.179 -2.572 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -2.575 3.808 -4.531 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -1.703 3.452 -3.036 1.00 0.00 H new ATOM 265 N ARG B 17 -4.190 0.612 0.331 1.00 0.00 N ATOM 266 CA ARG B 17 -5.496 0.230 0.882 1.00 0.00 C ATOM 267 C ARG B 17 -6.413 -0.176 -0.259 1.00 0.00 C ATOM 268 O ARG B 17 -7.635 -0.074 -0.158 1.00 0.00 O ATOM 269 CB ARG B 17 -6.170 1.377 1.668 1.00 0.00 C ATOM 270 CG ARG B 17 -6.930 2.393 0.821 1.00 0.00 C ATOM 271 CD ARG B 17 -8.012 3.093 1.628 1.00 0.00 C ATOM 272 NE ARG B 17 -9.277 3.164 0.901 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.407 3.633 1.425 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.433 4.072 2.678 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.513 3.663 0.696 1.00 0.00 N ATOM 0 H ARG B 17 -3.393 0.152 0.771 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.328 -0.594 1.575 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -6.861 0.942 2.390 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -5.404 1.904 2.237 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -6.233 3.133 0.426 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.381 1.890 -0.035 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -8.163 2.563 2.568 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.682 4.101 1.880 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.295 2.835 -0.064 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.584 4.051 3.244 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -11.302 4.430 3.075 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.498 3.327 -0.267 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.379 4.022 1.098 1.00 0.00 H new ATOM 289 N ARG B 18 -5.791 -0.532 -1.378 1.00 0.00 N ATOM 290 CA ARG B 18 -6.493 -0.834 -2.605 1.00 0.00 C ATOM 291 C ARG B 18 -6.462 0.449 -3.434 1.00 0.00 C ATOM 292 O ARG B 18 -6.319 0.414 -4.655 1.00 0.00 O ATOM 293 CB ARG B 18 -7.939 -1.288 -2.361 1.00 0.00 C ATOM 294 CG ARG B 18 -8.524 -2.097 -3.508 1.00 0.00 C ATOM 295 CD ARG B 18 -9.682 -1.373 -4.176 1.00 0.00 C ATOM 296 NE ARG B 18 -10.878 -1.358 -3.335 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.257 -0.320 -2.589 1.00 0.00 C ATOM 298 NH1 ARG B 18 -10.542 0.798 -2.573 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.359 -0.402 -1.857 1.00 0.00 N ATOM 0 H ARG B 18 -4.777 -0.618 -1.452 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.011 -1.666 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.975 -1.886 -1.450 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.563 -0.411 -2.191 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.747 -2.297 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.866 -3.062 -3.135 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.386 -0.349 -4.404 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -9.913 -1.857 -5.125 1.00 0.00 H new ATOM 0 HE ARG B 18 -11.460 -2.196 -3.318 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.694 0.869 -3.135 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -10.841 1.586 -1.999 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.914 -1.257 -1.865 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -12.652 0.390 -1.285 1.00 0.00 H new ATOM 380 N LYS B 22 -3.540 0.668 3.012 1.00 0.00 N ATOM 381 CA LYS B 22 -4.038 -0.245 4.027 1.00 0.00 C ATOM 382 C LYS B 22 -3.649 -1.690 3.691 1.00 0.00 C ATOM 383 O LYS B 22 -2.621 -2.185 4.154 1.00 0.00 O ATOM 384 CB LYS B 22 -5.558 -0.118 4.153 1.00 0.00 C ATOM 385 CG LYS B 22 -6.174 -1.051 5.182 1.00 0.00 C ATOM 386 CD LYS B 22 -7.631 -1.351 4.862 1.00 0.00 C ATOM 387 CE LYS B 22 -7.791 -1.959 3.475 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.070 -2.709 3.341 1.00 0.00 N ATOM 0 HA LYS B 22 -3.584 0.019 4.982 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.806 0.910 4.416 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.010 -0.316 3.181 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.609 -1.982 5.215 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.103 -0.600 6.172 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.033 -2.036 5.608 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.214 -0.432 4.926 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.754 -1.168 2.726 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.955 -2.629 3.274 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.140 -3.107 2.383 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.095 -3.480 4.039 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.869 -2.065 3.508 1.00 0.00 H new ATOM 402 N LYS B 23 -4.473 -2.361 2.885 1.00 0.00 N ATOM 403 CA LYS B 23 -4.212 -3.742 2.491 1.00 0.00 C ATOM 404 C LYS B 23 -3.671 -3.813 1.067 1.00 0.00 C ATOM 405 O LYS B 23 -2.556 -4.278 0.835 1.00 0.00 O ATOM 406 CB LYS B 23 -5.493 -4.569 2.593 1.00 0.00 C ATOM 407 CG LYS B 23 -5.907 -4.871 4.024 1.00 0.00 C ATOM 408 CD LYS B 23 -4.786 -5.548 4.797 1.00 0.00 C ATOM 409 CE LYS B 23 -5.270 -6.074 6.139 1.00 0.00 C ATOM 410 NZ LYS B 23 -4.758 -5.256 7.274 1.00 0.00 N ATOM 0 H LYS B 23 -5.328 -1.967 2.493 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.461 -4.148 3.168 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.302 -4.035 2.094 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.353 -5.508 2.058 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -6.189 -3.945 4.526 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.788 -5.513 4.021 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -4.382 -6.371 4.207 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -3.973 -4.840 4.955 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -6.360 -6.077 6.156 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -4.947 -7.108 6.262 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -5.111 -5.647 8.171 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -3.718 -5.274 7.273 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -5.087 -4.275 7.171 1.00 0.00 H new